45
flourophenyl-borate DP- 
5       -0.000098000      0.000044000      0.000048000
6       -2.366947000      3.114515000     -0.939752000
6       -1.387086000      2.327740000     -0.330899000
6       -1.055631000      1.038590000     -0.754043000
6       -1.825192000      0.579060000     -1.828693000
9       -2.628973000      4.354811000     -0.484791000
9       -0.770832000      2.903564000      0.722419000
9       -1.631972000     -0.670898000     -2.305127000
6       -2.808359000     -1.326704000      2.467827000
6       -1.824460000     -0.579220000      1.829467000
6       -1.055357000     -1.038464000      0.754369000
6       -1.386800000     -2.327547000      0.331089000
9       -3.499976000     -0.819912000      3.506294000
9       -1.631087000      0.670644000      2.305980000
9       -0.770500000     -2.903354000     -0.722267000
6        1.387267000      0.331446000      2.327459000
6        1.055515000      0.754343000      1.038303000
6        1.824785000      1.829085000      0.578486000
6        2.809144000      2.467395000      1.325368000
9        0.770828000     -0.721427000      2.903922000
9        1.630839000      2.305475000     -0.671354000
9        3.500734000      3.505630000      0.818034000
6        1.386521000     -0.331245000     -2.327843000
6        1.055474000     -0.754009000     -1.038487000
6        1.824844000     -1.828819000     -0.579001000
6        2.809039000     -2.467038000     -1.326194000
9        0.769624000      0.721458000     -2.904126000
9        1.631587000     -2.305089000      0.670992000
9        3.500964000     -3.505152000     -0.819075000
6       -3.084103000      2.613443000     -2.017206000
6       -2.809450000      1.326248000     -2.466762000
9       -3.501565000      0.819099000     -3.504753000
9       -4.033470000      3.356897000     -2.613475000
6       -3.083086000     -2.613794000      2.018020000
6       -2.366293000     -3.114532000      0.940154000
9       -2.628091000     -4.354902000      0.485217000
9       -4.031937000     -3.357666000      2.614579000
6        3.084253000      2.017939000      2.612494000
6        2.367328000      0.940451000      3.113853000
9        2.629495000      0.485861000      4.354256000
9        4.033531000      2.614556000      3.355774000
6        3.083519000     -2.017653000     -2.613480000
6        2.366188000     -0.940337000     -3.114646000
9        2.627652000     -0.485932000     -4.355271000
9        4.032465000     -2.614282000     -3.357178000


69
flouronaphthyl-borate DN-
5       -0.167591000     -0.100677000     -0.231209000
6        1.872140000      0.278900000     -3.673536000
6        0.866501000      0.030537000     -2.763575000
6        0.970897000      0.288071000     -1.378919000
6        2.204487000      0.779637000     -0.994065000
9        1.652368000     -0.001377000     -4.973216000
9       -0.262403000     -0.494578000     -3.275677000
9        2.409182000      1.013766000      0.321780000
6       -1.702442000      1.782568000      2.895302000
6       -1.270393000      0.843327000      1.990595000
6       -0.505320000      1.128317000      0.834177000
6       -0.246048000      2.472377000      0.654936000
9       -2.422171000      1.381179000      3.961785000
9       -1.619004000     -0.433990000      2.241898000
9        0.432892000      2.877644000     -0.439444000
6        1.179538000     -1.472492000      1.690781000
6        0.536047000     -1.429799000      0.470824000
6        0.649207000     -2.624682000     -0.278286000
6        1.296697000     -3.758404000      0.148671000
9        1.182056000     -0.373874000      2.476518000
9        0.094957000     -2.676369000     -1.506251000
9        1.328473000     -4.837538000     -0.658214000
6       -2.514867000     -1.443229000     -0.537304000
6       -1.679127000     -0.392529000     -0.857393000
6       -2.277340000      0.580839000     -1.691934000
6       -3.555590000      0.507067000     -2.189588000
9       -2.071804000     -2.412945000      0.291724000
9       -1.561134000      1.669901000     -2.035448000
9       -4.007910000      1.498961000     -2.982030000
6        3.114099000      0.807149000     -3.264758000
6        3.290251000      1.068156000     -1.859718000
6        4.538471000      1.594258000     -1.425896000
6        5.551455000      1.849701000     -2.318064000
6        5.373336000      1.593505000     -3.693597000
6        4.184287000      1.085830000     -4.154622000
9        4.769593000      1.860209000     -0.131988000
9        6.726850000      2.347409000     -1.901217000
9        6.383698000      1.855394000     -4.537509000
9        4.059952000      0.858860000     -5.473337000
6       -1.405664000      3.151491000      2.712148000
6       -0.648362000      3.511519000      1.542570000
6       -0.346763000      4.886169000      1.341007000
6       -0.763717000      5.846736000      2.232298000
6       -1.504585000      5.487239000      3.375004000
6       -1.817254000      4.170423000      3.608473000
9        0.358111000      5.300950000      0.278051000
9       -0.471436000      7.142080000      2.032341000
9       -1.894982000      6.449264000      4.225575000
9       -2.524685000      3.872966000      4.711864000
6        1.927617000     -3.796022000      1.412289000
6        1.869065000     -2.603032000      2.215553000
6        2.503988000     -2.623881000      3.487420000
6        3.155098000     -3.746632000      3.941906000
6        3.208702000     -4.910617000      3.150581000
6        2.608966000     -4.933481000      1.915232000
9        2.490370000     -1.553107000      4.294799000
9        3.749251000     -3.755883000      5.146123000
9        3.851863000     -5.989289000      3.624169000
9        2.685206000     -6.065450000      1.194618000
6       -4.390203000     -0.588553000     -1.874299000
6       -3.848477000     -1.604650000     -1.010939000
6       -4.677915000     -2.711435000     -0.681633000
6       -5.959552000     -2.813036000     -1.169545000
6       -6.483631000     -1.814698000     -2.013748000
6       -5.715988000     -0.728970000     -2.357538000
9       -4.243467000     -3.700656000      0.112933000
9       -6.733511000     -3.863671000     -0.853067000
9       -7.738151000     -1.944411000     -2.472700000
9       -6.256131000      0.198704000     -3.166169000


89
[SBIZrMe]+[DP]-
Zr      -2.997999000      0.158692000      0.685243000
B        2.265571000     -0.067220000     -0.081134000
C        5.856012000      1.303745000      0.870000000
C        4.509266000      0.961219000      0.859510000
C        3.906016000      0.152083000     -0.109115000
C        4.772910000     -0.272083000     -1.118405000
F        6.363907000      2.075337000      1.843949000
F        3.758156000      1.454050000      1.873538000
F        4.334620000     -1.025346000     -2.148296000
C       -0.160175000     -1.008740000      2.980683000
C        0.361379000     -0.603276000      1.765511000
C        1.700304000     -0.613055000      1.399271000
C        2.504353000     -1.211069000      2.384522000
F       -1.481224000     -0.874746000      3.238125000
F       -0.625729000     -0.110193000      0.866783000
F        3.819646000     -1.381094000      2.198457000
C        2.269695000     -2.541464000     -1.025130000
C        1.728572000     -1.252123000     -1.106787000
C        0.661908000     -1.147849000     -1.995427000
C        0.157100000     -2.208698000     -2.743429000
F        3.284603000     -2.784439000     -0.173209000
F       -0.005412000      0.024567000     -2.157091000
F       -0.937005000     -2.036861000     -3.516095000
C        1.996325000      1.966704000     -1.742801000
C        1.744551000      1.465705000     -0.457497000
C        1.249031000      2.422518000      0.430335000
C        1.005845000      3.752583000      0.083619000
F        2.508686000      1.150572000     -2.684701000
F        0.939933000      2.105056000      1.711501000
F        0.491697000      4.609350000      0.989830000
C        6.680272000      0.838759000     -0.150916000
C        6.131809000      0.046355000     -1.151133000
F        6.910074000     -0.401760000     -2.148265000
F        7.981796000      1.154610000     -0.169124000
C        0.684502000     -1.561161000      3.932195000
C        2.033220000     -1.669170000      3.617767000
F        2.874129000     -2.215763000      4.500591000
F        0.202625000     -1.986805000      5.104344000
C        0.742213000     -3.460938000     -2.634274000
C        1.816163000     -3.629309000     -1.765023000
F        2.376257000     -4.839703000     -1.626754000
F        0.227951000     -4.512105000     -3.294330000
C        1.254793000      4.189039000     -1.210289000
C        1.759986000      3.280159000     -2.136759000
F        2.015383000      3.678800000     -3.390490000
F        1.010714000      5.457562000     -1.560874000
C       -1.952603000     -3.883417000     -0.627346000
C       -1.624445000     -4.061314000      0.749501000
C       -2.274902000     -3.357910000      1.735035000
C       -2.928746000     -2.999298000     -1.025422000
C       -3.656629000     -2.274444000     -0.034083000
C       -3.311327000     -2.453459000      1.362940000
C       -4.218898000     -1.664404000      2.134362000
C       -5.121411000     -1.050838000      1.240967000
C       -4.791676000     -1.383208000     -0.119476000
C       -5.230085000      3.973233000      0.860788000
C       -3.923811000      4.503803000      1.072714000
C       -2.808125000      3.896853000      0.543308000
C       -5.429872000      2.828061000      0.123987000
C       -4.303465000      2.173830000     -0.451344000
C       -2.980460000      2.720882000     -0.234272000
C       -2.053571000      1.900759000     -0.953457000
C       -2.797388000      0.921037000     -1.654139000
C       -4.190026000      1.029317000     -1.332631000
C       -7.213200000      0.067786000     -1.423524000
Si      -5.395374000     -0.392748000     -1.607067000
C       -5.092897000     -1.219745000     -3.271642000
C       -3.336180000      1.352204000      2.566804000
H       -1.427159000     -4.467149000     -1.375756000
H       -0.850805000     -4.775431000      1.016306000
H       -2.036527000     -3.509485000      2.783265000
H       -3.170805000     -2.893352000     -2.076548000
H       -4.237687000     -1.588691000      3.212975000
H       -6.083995000      4.496868000      1.281580000
H       -3.814820000      5.414307000      1.654844000
H       -1.817245000      4.310588000      0.700530000
H       -6.433187000      2.454808000     -0.053274000
H       -0.986061000      2.049702000     -1.023113000
H       -7.837421000     -0.807984000     -1.638374000
H       -7.470881000      0.412852000     -0.416749000
H       -7.492590000      0.856112000     -2.132467000
H       -5.569467000     -2.206039000     -3.317818000
H       -5.527363000     -0.603784000     -4.068423000
H       -4.030064000     -1.346035000     -3.502494000
H       -4.132709000      2.099828000      2.515655000
H       -3.496314000      0.720231000      3.444093000
H       -2.385829000      1.894543000      2.700621000
H       -2.358989000      0.178722000     -2.310618000
H       -5.928013000     -0.391494000      1.542655000

113
[SBIZrMe]+[DN]-
Zr       3.739591000      0.119894000     -0.158332000
B       -1.893695000      0.176171000     -0.108146000
C       -0.519014000     -1.132398000     -3.635343000
C       -1.030598000     -0.317551000     -2.647618000
C       -1.068711000     -0.664320000     -1.277816000
C       -0.542631000     -1.912177000     -1.001505000
F       -0.524718000     -0.689330000     -4.903450000
F       -1.507139000      0.869265000     -3.059248000
F       -0.545452000     -2.330402000      0.289490000
C       -1.247038000      1.211281000      3.653750000
C       -1.787425000      0.894973000      2.430467000
C       -1.056932000      0.394248000      1.316836000
C        0.287402000      0.274740000      1.572107000
F       -2.045097000      1.690871000      4.616447000
F       -3.104814000      1.095915000      2.298245000
F        1.159118000     -0.106311000      0.547072000
C       -3.468507000     -1.669607000      1.112267000
C       -3.225005000     -0.794773000      0.074957000
C       -4.151650000     -0.893523000     -0.990632000
C       -5.231530000     -1.740941000     -1.008268000
F       -2.614898000     -1.696883000      2.164877000
F       -3.972643000     -0.115171000     -2.077915000
F       -6.045771000     -1.737115000     -2.077864000
C       -3.462643000      2.380724000     -0.440890000
C       -2.236749000      1.749486000     -0.512691000
C       -1.172277000      2.614951000     -0.850359000
C       -1.300951000      3.951146000     -1.129263000
F       -4.546038000      1.677118000     -0.061675000
F        0.084709000      2.104210000     -0.893278000
F       -0.194344000      4.671849000     -1.426878000
C        0.006926000     -2.406846000     -3.332642000
C        0.000907000     -2.814545000     -1.951309000
C        0.516683000     -4.100804000     -1.631972000
C        1.027053000     -4.929191000     -2.602079000
C        1.036593000     -4.521326000     -3.953729000
C        0.542256000     -3.289440000     -4.308181000
F        0.542510000     -4.543468000     -0.359844000
F        1.517927000     -6.133616000     -2.287140000
F        1.540277000     -5.350879000     -4.873825000
F        0.575081000     -2.941350000     -5.601278000
C        0.130956000      1.023365000      3.901962000
C        0.924247000      0.518153000      2.814559000
C        2.286268000      0.284635000      3.086104000
C        2.882603000      0.559508000      4.289009000
C        2.101994000      1.083527000      5.339104000
C        0.755848000      1.300916000      5.145884000
F        3.094978000     -0.290495000      2.125111000
F        4.187237000      0.331285000      4.479250000
F        2.686221000      1.351284000      6.509124000
F        0.045514000      1.783610000      6.167532000
C       -5.482754000     -2.612398000      0.077338000
C       -4.561727000     -2.578380000      1.181528000
C       -4.796280000     -3.454034000      2.275695000
C       -5.871551000     -4.311300000      2.284430000
C       -6.770512000     -4.340316000      1.199911000
C       -6.579606000     -3.509864000      0.121621000
F       -3.979563000     -3.475675000      3.339620000
F       -6.083504000     -5.131432000      3.321832000
F       -7.806117000     -5.186675000      1.239479000
F       -7.458282000     -3.570122000     -0.889553000
C       -2.566880000      4.577665000     -1.087947000
C       -3.692939000      3.758080000     -0.729168000
C       -4.974839000      4.370625000     -0.678481000
C       -5.137412000      5.706627000     -0.964711000
C       -4.029064000      6.503008000     -1.314476000
C       -2.772507000      5.950196000     -1.374277000
F       -6.069700000      3.671605000     -0.356888000
F       -6.348464000      6.273200000     -0.917862000
F       -4.221264000      7.797952000     -1.586972000
F       -1.742245000      6.742096000     -1.712383000
C        5.027139000     -2.685458000      2.881500000
C        3.823302000     -3.350819000      2.503298000
C        3.332506000     -3.271850000      1.220459000
C        5.744880000     -1.930484000      1.982665000
C        5.282537000     -1.827877000      0.637307000
C        4.062155000     -2.514614000      0.260898000
C        3.858971000     -2.292787000     -1.137953000
C        4.948003000     -1.534460000     -1.615445000
C        5.832579000     -1.183291000     -0.538962000
C        4.009750000      3.474533000     -3.041799000
C        2.920718000      3.981120000     -2.276323000
C        2.793950000      3.691940000     -0.937135000
C        4.971574000      2.666229000     -2.479279000
C        4.877916000      2.342670000     -1.096759000
C        3.774686000      2.871770000     -0.325064000
C        3.941951000      2.424811000      1.024234000
C        5.158931000      1.705743000      1.096606000
C        5.743984000      1.585521000     -0.209530000
C        7.790313000      0.421641000     -2.332146000
Si       7.037608000      0.269637000     -0.612269000
C        8.400906000      0.224864000      0.688150000
C        2.587475000      0.369332000     -2.068462000
H        5.386973000     -2.789829000      3.901089000
H        3.295411000     -3.944443000      3.244270000
H        2.425586000     -3.791536000      0.927399000
H        6.673788000     -1.456098000      2.282431000
H        3.046558000     -2.685830000     -1.734094000
H        4.081646000      3.741718000     -4.092306000
H        2.174812000      4.605290000     -2.758077000
H        1.959653000      4.081773000     -0.366067000
H        5.805198000      2.306578000     -3.073367000
H        3.307772000      2.693393000      1.860565000
H        8.291654000      1.388457000     -2.458392000
H        8.543659000     -0.362929000     -2.472594000
H        7.054900000      0.316332000     -3.136413000
H        8.025333000      0.323513000      1.711868000
H        8.974439000     -0.707484000      0.626275000
H        9.095920000      1.055725000      0.516132000
H        2.066830000      1.329994000     -2.089602000
H        3.187787000      0.276527000     -2.979171000
H        1.837514000     -0.430987000     -2.074774000
H        5.563183000      1.273399000      2.005342000
H        5.070664000     -1.223058000     -2.645560000

95
6a [SBIZrMe]+[DP]-…C2H4(outer-sphere) 
Zr       2.999246000     -0.323057000      0.017840000
B       -2.431932000     -0.119983000     -0.031854000
C       -2.288206000      3.424463000     -1.810077000
C       -2.613261000      2.343572000     -0.997427000
C       -2.110476000      1.047760000     -1.170034000
C       -1.218533000      0.929471000     -2.236093000
F       -2.799597000      4.644519000     -1.571818000
F       -3.448361000      2.606599000      0.028032000
F       -0.612326000     -0.248122000     -2.516499000
C       -5.727140000     -1.342744000      1.777067000
C       -4.412296000     -1.035860000      1.447272000
C       -4.032952000     -0.304794000      0.317523000
C       -5.096185000      0.081376000     -0.500928000
F       -6.015221000     -2.039677000      2.887792000
F       -3.458791000     -1.484010000      2.298779000
F       -4.884241000      0.764117000     -1.644615000
C       -0.158121000      0.488538000      1.232407000
C       -1.543237000      0.484107000      1.250633000
C       -2.051737000      1.204471000      2.344242000
C       -1.260202000      1.832436000      3.313365000
F        0.557628000     -0.150375000      0.210713000
F       -3.369234000      1.347987000      2.526015000
F       -1.830875000      2.491942000      4.325740000
C       -2.500260000     -2.185005000     -1.666493000
C       -1.997043000     -1.658052000     -0.470134000
C       -1.333559000     -2.594594000      0.323660000
C       -1.174122000     -3.935226000     -0.027525000
F       -3.189375000     -1.385197000     -2.504848000
F       -0.776606000     -2.243828000      1.513501000
F       -0.532801000     -4.789739000      0.796940000
C       -1.383473000      3.250607000     -2.852945000
C       -0.844066000      1.988873000     -3.063459000
F        0.070401000      1.799503000     -4.036287000
F       -1.022465000      4.290628000     -3.620607000
C       -6.751891000     -0.920234000      0.934985000
C       -6.431608000     -0.204239000     -0.211874000
F       -7.408367000      0.203406000     -1.036830000
F       -8.028542000     -1.202977000      1.226328000
C        0.128159000      1.792016000      3.225374000
C        0.664966000      1.100899000      2.152697000
F        2.024951000      1.024614000      1.962283000
F        0.909438000      2.395874000      4.125109000
C       -1.676987000     -4.398707000     -1.235290000
C       -2.348392000     -3.508098000     -2.068131000
F       -2.847928000     -3.934508000     -3.236880000
F       -1.519026000     -5.680850000     -1.590501000
C        3.789088000      3.668446000      1.433960000
C        2.567669000      3.956038000      0.757473000
C        2.183386000      3.244889000     -0.356298000
C        4.630933000      2.668576000      1.002467000
C        4.281529000      1.914512000     -0.157285000
C        3.038818000      2.215519000     -0.839722000
C        2.952914000      1.356070000     -1.981336000
C        4.138934000      0.593458000     -2.031605000
C        4.971218000      0.867657000     -0.892322000
C        3.765863000     -4.660935000     -0.538560000
C        2.633440000     -4.756289000      0.322085000
C        2.375071000     -3.792629000      1.269127000
C        4.627402000     -3.589523000     -0.481677000
C        4.391687000     -2.563986000      0.475653000
C        3.264102000     -2.691071000      1.374207000
C        3.298166000     -1.576633000      2.268837000
C        4.441760000     -0.805435000      1.958806000
C        5.116507000     -1.350886000      0.810170000
C        7.622248000      0.519528000      0.819096000
Si       6.297831000     -0.309523000     -0.234870000
C        7.097076000     -1.253545000     -1.656177000
C        2.225665000     -1.691768000     -1.594506000
C        0.002789000      6.476078000     -0.944757000
C       -0.656015000      6.374521000      0.210146000
H        4.063506000      4.263977000      2.300037000
H        1.936223000      4.765027000      1.112482000
H        1.264667000      3.490313000     -0.880802000
H        5.572948000      2.489458000      1.510957000
H        2.152593000      1.345504000     -2.711021000
H        4.363695000     -0.135569000     -2.799407000
H        3.947341000     -5.456794000     -1.255478000
H        1.960379000     -5.602054000      0.224538000
H        1.505774000     -3.862934000      1.913451000
H        5.487524000     -3.538024000     -1.140929000
H        2.615712000     -1.405659000      3.092695000
H        4.740420000      0.090244000      2.491316000
H        7.229885000      0.941050000      1.750389000
H        8.117560000      1.326110000      0.265677000
H        8.387325000     -0.216846000      1.093923000
H        6.367847000     -1.669355000     -2.359197000
H        7.713181000     -2.079636000     -1.282047000
H        7.754020000     -0.581558000     -2.221488000
H        1.463501000     -1.135092000     -2.149339000
H        1.758113000     -2.569366000     -1.135004000
H        2.980443000     -2.042130000     -2.305248000
H        0.943591000      7.016472000     -1.024378000
H       -0.382520000      6.033882000     -1.859719000
H       -1.602837000      5.845862000      0.275975000
H       -0.286464000      6.831711000      1.125764000

95
6b [SBIZrMe]+[DP]-…C2H4(inner-sphere)
B       -2.903873000      0.116714000      0.069180000
C       -1.118990000     -3.408949000     -0.721059000
C       -1.624120000     -2.301954000     -0.035881000
C       -2.127939000     -1.161297000     -0.666043000
C       -2.106897000     -1.238171000     -2.065306000
F       -0.626466000     -4.464141000     -0.036052000
F       -1.570471000     -2.407402000      1.311703000
F       -2.592143000     -0.215478000     -2.796949000
C       -6.548717000     -0.003939000     -1.608062000
C       -5.253873000      0.397226000     -1.275247000
C       -4.481667000     -0.225985000     -0.292579000
C       -5.102104000     -1.324250000      0.311662000
F       -7.240045000      0.646229000     -2.558657000
F       -4.776977000      1.443550000     -1.981979000
F       -4.432699000     -2.035295000      1.248679000
C       -1.203323000      1.898368000     -1.112690000
C       -2.399462000      1.611139000     -0.460578000
C       -3.130743000      2.755952000     -0.116342000
C       -2.738308000      4.058364000     -0.412543000
F       -0.346642000      0.904698000     -1.481433000
F       -4.292014000      2.628511000      0.554198000
F       -3.499484000      5.103386000     -0.055359000
C       -3.555818000      0.514314000      2.686170000
C       -2.602271000      0.239640000      1.699715000
C       -1.291419000      0.244668000      2.177542000
C       -0.927605000      0.476721000      3.496884000
F       -4.865950000      0.581810000      2.393709000
F       -0.255213000      0.013437000      1.314589000
F        0.372498000      0.463712000      3.873453000
C       -1.098806000     -3.419055000     -2.108171000
C       -1.602379000     -2.314892000     -2.789742000
F       -1.588451000     -2.297959000     -4.132847000
F       -0.586570000     -4.464059000     -2.777755000
C       -7.123469000     -1.088822000     -0.958545000
C       -6.388446000     -1.759896000      0.014141000
F       -6.921822000     -2.819190000      0.644998000
F       -8.364963000     -1.489338000     -1.268382000
C       -1.534208000      4.278282000     -1.076211000
C       -0.760585000      3.181542000     -1.427052000
F        0.424097000      3.360470000     -2.052591000
F       -1.126797000      5.523270000     -1.363428000
C       -1.915117000      0.728466000      4.442321000
C       -3.240362000      0.746562000      4.027417000
F       -4.209278000      0.996872000      4.919620000
F       -1.590845000      0.954720000      5.722666000
Zr       3.682232000     -0.025532000     -0.273277000
C        3.876589000     -4.378374000      0.132075000
C        2.510848000     -4.230990000      0.516486000
C        2.060073000     -3.079137000      1.123855000
C        4.800307000     -3.377586000      0.346984000
C        4.388231000     -2.182597000      1.009205000
C        2.995828000     -2.040580000      1.390871000
C        2.861681000     -0.797020000      2.088373000
C        4.143621000     -0.223615000      2.182467000
C        5.116950000     -1.022836000      1.483632000
C        4.989646000      4.133078000     -0.618080000
C        4.210121000      4.107796000     -1.809246000
C        4.058625000      2.949230000     -2.537366000
C        5.618805000      3.003472000     -0.143210000
C        5.496598000      1.786406000     -0.870311000
C        4.702087000      1.770639000     -2.080273000
C        4.769774000      0.447772000     -2.619465000
C        5.636665000     -0.312207000     -1.799423000
C        6.075599000      0.466685000     -0.677037000
C        8.043374000     -1.666511000      0.449195000
Si       6.772941000     -0.344273000      0.882376000
C        7.492052000      0.870133000      2.128768000
C        2.503062000      1.761368000      0.367872000
C        1.674451000     -1.009070000     -1.796640000
C        2.562216000     -1.953681000     -2.163861000
H        4.193700000     -5.308252000     -0.331808000
H        1.811046000     -5.036865000      0.322093000
H        1.021104000     -2.973660000      1.421348000
H        5.841024000     -3.524608000      0.076084000
H        1.951625000     -0.406756000      2.521663000
H        4.353998000      0.717228000      2.677820000
H        5.093785000      5.070510000     -0.079503000
H        3.732344000      5.022540000     -2.146668000
H        3.470247000      2.935415000     -3.450324000
H        6.227064000      3.048524000      0.754175000
H        4.329271000      0.130093000     -3.556633000
H        5.907586000     -1.346575000     -1.981878000
H        8.246742000     -2.311258000      1.312356000
H        8.987718000     -1.190636000      0.158511000
H        7.732862000     -2.307187000     -0.382760000
H        6.754376000      1.583033000      2.511590000
H        8.317134000      1.442704000      1.688880000
H        7.892013000      0.319778000      2.988856000
H        2.408641000      2.512601000     -0.422062000
H        2.843410000      2.254955000      1.284154000
H        1.508107000      1.338697000      0.577592000
H        0.986513000     -1.163012000     -0.967670000
H        1.520120000     -0.106359000     -2.383728000
H        3.169435000     -1.847326000     -3.057718000
H        2.657724000     -2.884723000     -1.614160000

119
7a [SBIZrMe]+[DN]-…C2H4(outer-sphere)
Zr      -3.937457000     -0.020901000     -0.490824000
B        2.075468000      0.018878000      0.110430000
C        1.132610000     -1.204624000      3.834338000
C        1.840866000     -0.775806000      2.728258000
C        1.248658000     -0.423733000      1.490394000
C       -0.113920000     -0.630036000      1.462111000
F        1.799823000     -1.471046000      4.965570000
F        3.166227000     -0.699024000      2.890904000
F       -0.795998000     -0.345948000      0.304654000
C        0.761135000     -2.754596000     -2.468821000
C        0.984849000     -1.551588000     -1.839479000
C        1.907030000     -1.365879000     -0.788204000
C        2.573739000     -2.521144000     -0.424189000
F       -0.204889000     -2.814755000     -3.416511000
F        0.217979000     -0.521850000     -2.271230000
F        3.423631000     -2.452436000      0.623151000
C        4.750462000      0.094674000     -0.341707000
C        3.641535000      0.476880000      0.385287000
C        3.902370000      1.479031000      1.349599000
C        5.137367000      2.021988000      1.600544000
F        4.613456000     -0.822846000     -1.322488000
F        2.871362000      1.946163000      2.089777000
F        5.255701000      2.962843000      2.554777000
C        0.719023000      2.373025000     -0.036510000
C        1.481756000      1.384336000     -0.620443000
C        1.941195000      1.707015000     -1.920724000
C        1.660527000      2.878897000     -2.579796000
F        0.215128000      2.170518000      1.209093000
F        2.711158000      0.816842000     -2.573737000
F        2.147091000      3.062763000     -3.818695000
C       -0.265646000     -1.383463000      3.782810000
C       -0.909712000     -1.102973000      2.526572000
C       -2.297789000     -1.342166000      2.462726000
C       -3.050527000     -1.763016000      3.524380000
C       -2.415886000     -1.998019000      4.763520000
C       -1.055511000     -1.822942000      4.880066000
F       -2.968507000     -1.226276000      1.248391000
F       -4.368210000     -1.970163000      3.401275000
F       -3.154894000     -2.403739000      5.799638000
F       -0.490421000     -2.076355000      6.062176000
C        1.478069000     -3.916005000     -2.110977000
C        2.434725000     -3.791129000     -1.042810000
C        3.169444000     -4.947273000     -0.660883000
C        2.974074000     -6.153096000     -1.291617000
C        2.032821000     -6.270022000     -2.336132000
C        1.302607000     -5.177471000     -2.735582000
F        4.075669000     -4.898083000      0.322840000
F        3.668752000     -7.237112000     -0.927722000
F        1.866358000     -7.458600000     -2.926371000
F        0.415623000     -5.329502000     -3.731921000
C        6.269799000      1.602012000      0.864435000
C        6.067941000      0.601009000     -0.148741000
C        7.195990000      0.173333000     -0.900185000
C        8.446737000      0.696253000     -0.667656000
C        8.637921000      1.675732000      0.326849000
C        7.573324000      2.117972000      1.074856000
F        7.084330000     -0.755848000     -1.859385000
F        9.503363000      0.283592000     -1.379383000
F        9.867652000      2.163412000      0.528588000
F        7.798866000      3.051478000      2.011638000
C        0.877276000      3.882845000     -1.964997000
C        0.386862000      3.619489000     -0.637700000
C       -0.401140000      4.622383000     -0.014297000
C       -0.698072000      5.801287000     -0.654107000
C       -0.218542000      6.053574000     -1.953810000
C        0.556135000      5.114494000     -2.591643000
F       -0.911057000      4.454345000      1.222045000
F       -1.480794000      6.719370000     -0.060447000
F       -0.531405000      7.210741000     -2.548631000
F        0.995468000      5.390287000     -3.827042000
C       -4.526504000     -4.138552000      0.434308000
C       -3.177885000     -4.265588000     -0.010583000
C       -2.665471000     -3.439167000     -0.983958000
C       -5.373738000     -3.193225000     -0.098682000
C       -4.890730000     -2.324506000     -1.122710000
C       -3.511511000     -2.446444000     -1.550713000
C       -3.285348000     -1.473002000     -2.575031000
C       -4.507933000     -0.812633000     -2.810437000
C       -5.525298000     -1.280139000     -1.904874000
C       -4.913585000      4.214279000     -1.231344000
C       -4.072261000      4.429241000     -0.102151000
C       -3.955540000      3.482094000      0.890411000
C       -5.641958000      3.055396000     -1.378271000
C       -5.564244000      2.058420000     -0.365013000
C       -4.705802000      2.283804000      0.777696000
C       -4.835870000      1.152121000      1.644451000
C       -5.810467000      0.291173000      1.087857000
C       -6.252456000      0.791283000     -0.185388000
C       -8.464762000     -1.347617000     -0.710383000
Si      -7.088161000     -0.310403000     -1.471748000
C       -7.738336000      0.613941000     -2.978250000
C       -2.666537000      1.427056000     -1.637663000
C       -1.573120000      2.480856000      4.157661000
C       -2.666284000      3.004618000      4.714208000
H       -4.895977000     -4.820476000      1.194839000
H       -2.554325000     -5.045785000      0.416661000
H       -1.651876000     -3.556329000     -1.351313000
H       -6.408545000     -3.142835000      0.223850000
H       -2.349723000     -1.316702000     -3.095958000
H       -4.646476000     -0.024671000     -3.541220000
H       -4.985993000      4.991837000     -1.986527000
H       -3.515770000      5.357764000     -0.025104000
H       -3.312789000      3.645595000      1.747937000
H       -6.296729000      2.921790000     -2.232967000
H       -4.347679000      1.040633000      2.605342000
H       -6.137809000     -0.636542000      1.543660000
H       -9.357183000     -0.725118000     -0.572206000
H       -8.205827000     -1.763729000      0.268700000
H       -8.737984000     -2.180116000     -1.369486000
H       -6.952145000      1.115879000     -3.551550000
H       -8.477089000      1.369641000     -2.686437000
H       -8.235887000     -0.091940000     -3.654171000
H       -1.698229000      0.920421000     -1.755671000
H       -2.514888000      2.362842000     -1.091926000
H       -3.037101000      1.670678000     -2.639044000
H       -1.126782000      1.564596000      4.537528000
H       -1.066999000      2.946853000      3.316878000
H       -3.102990000      3.934638000      4.356666000
H       -3.157982000      2.541433000      5.566936000

119
7b[SBIZrMe]+[DN]-…C2H4(inner-sphere)
Zr       4.703164000      0.257182000     -1.287900000
B       -2.236152000     -0.057529000      0.289777000
C       -1.226271000      2.204004000     -2.882438000
C       -1.271311000      1.187380000     -1.956904000
C       -2.235640000      1.068019000     -0.937423000
C       -3.152763000      2.104878000     -0.933730000
F       -0.221797000      2.201690000     -3.792110000
F       -0.276450000      0.267017000     -2.075589000
F       -4.090551000      2.110557000      0.035712000
C       -2.091534000      2.234434000      3.592198000
C       -2.539784000      1.402836000      2.585871000
C       -1.711633000      0.871692000      1.568354000
C       -0.402995000      1.296911000      1.648591000
F       -2.974023000      2.686509000      4.496695000
F       -3.848898000      1.115461000      2.612161000
F        0.459360000      0.907502000      0.658050000
C       -0.363195000     -1.966020000      0.853521000
C       -1.276815000     -1.386697000     -0.004419000
C       -1.484993000     -2.127258000     -1.194165000
C       -0.832662000     -3.293910000     -1.516683000
F       -0.107387000     -1.386470000      2.049281000
F       -2.375808000     -1.669264000     -2.093851000
F       -1.116104000     -3.898839000     -2.684551000
C       -4.760884000     -0.841623000     -0.330211000
C       -3.702404000     -0.778454000      0.552186000
C       -3.884069000     -1.546016000      1.726827000
C       -5.009764000     -2.275492000      2.017979000
F       -4.680494000     -0.181924000     -1.506201000
F       -2.887892000     -1.574968000      2.639445000
F       -5.064061000     -2.959186000      3.175544000
C       -2.182806000      3.238910000     -2.877418000
C       -3.197040000      3.182109000     -1.857762000
C       -4.176129000      4.213966000     -1.830078000
C       -4.156245000      5.236769000     -2.748367000
C       -3.157151000      5.287035000     -3.743472000
C       -2.193959000      4.310687000     -3.805881000
F       -5.148741000      4.222238000     -0.911272000
F       -5.080415000      6.203888000     -2.716714000
F       -3.166408000      6.298460000     -4.619027000
F       -1.257814000      4.392931000     -4.765999000
C       -0.732646000      2.602025000      3.686432000
C        0.156579000      2.091424000      2.676394000
C        1.533071000      2.406668000      2.794016000
C        2.015167000      3.197400000      3.804099000
C        1.136158000      3.725412000      4.772934000
C       -0.204471000      3.426515000      4.716155000
F        2.442449000      1.894374000      1.922423000
F        3.331896000      3.467109000      3.896408000
F        1.633113000      4.499966000      5.744039000
F       -1.003670000      3.931616000      5.662687000
C        0.143283000     -3.839730000     -0.651372000
C        0.393535000     -3.141151000      0.580388000
C        1.426303000     -3.631942000      1.423434000
C        2.168875000     -4.734958000      1.079599000
C        1.898935000     -5.434702000     -0.113031000
C        0.906242000     -4.996468000     -0.956977000
F        1.771204000     -2.992373000      2.556766000
F        3.190352000     -5.136467000      1.855333000
F        2.637391000     -6.509621000     -0.417067000
F        0.693199000     -5.677974000     -2.092224000
C       -6.096083000     -2.313522000      1.113181000
C       -5.965731000     -1.568805000     -0.110775000
C       -7.047069000     -1.602759000     -1.032385000
C       -8.187517000     -2.324064000     -0.766755000
C       -8.309398000     -3.050974000      0.433939000
C       -7.286781000     -3.045373000      1.351777000
F       -6.997250000     -0.932580000     -2.192266000
F       -9.201138000     -2.348142000     -1.642290000
F       -9.432457000     -3.742982000      0.661651000
F       -7.443380000     -3.752071000      2.481571000
C        5.395689000      3.673231000      1.264129000
C        5.981221000      4.225078000      0.088731000
C        6.580128000      3.417879000     -0.855012000
C        5.415525000      2.317362000      1.513555000
C        6.056454000      1.445515000      0.585018000
C        6.626952000      2.014428000     -0.626628000
C        7.230130000      0.943605000     -1.360210000
C        7.065504000     -0.232770000     -0.603493000
C        6.307262000      0.020251000      0.594803000
C        5.410763000     -3.669477000     -2.969811000
C        4.336193000     -3.314628000     -3.836789000
C        3.339354000     -2.462193000     -3.423853000
C        5.488326000     -3.184554000     -1.683897000
C        4.464260000     -2.312330000     -1.208075000
C        3.391037000     -1.938959000     -2.104259000
C        2.507131000     -1.079387000     -1.379214000
C        2.972992000     -1.013076000     -0.042689000
C        4.202085000     -1.726607000      0.098487000
C        4.501451000     -0.861965000      3.050953000
Si       5.422405000     -1.396324000      1.503325000
C        6.566129000     -2.845154000      1.868937000
C        5.171613000      0.227240000     -3.505511000
C        3.084616000      2.459116000     -1.235400000
C        2.793256000      2.173667000     -2.521302000
H        4.927499000      4.333058000      1.987700000
H        5.960422000      5.301368000     -0.056388000
H        7.044205000      3.841313000     -1.741706000
H        4.983771000      1.931917000      2.428470000
H        7.765723000      1.031653000     -2.296037000
H        7.429252000     -1.206048000     -0.912114000
H        6.168794000     -4.359925000     -3.328510000
H        4.302025000     -3.742658000     -4.834291000
H        2.510149000     -2.209458000     -4.078299000
H        6.285538000     -3.507725000     -1.022041000
H        1.571203000     -0.675904000     -1.735537000
H        2.476626000     -0.456534000      0.744103000
H        3.899432000     -1.701177000      3.417490000
H        3.817586000     -0.025833000      2.877383000
H        5.199670000     -0.571683000      3.844765000
H        7.241150000     -3.091055000      1.042449000
H        5.972191000     -3.738922000      2.095708000
H        7.188158000     -2.624071000      2.744512000
H        5.679826000      1.155883000     -3.802117000
H        4.253752000      0.126620000     -4.097862000
H        5.824390000     -0.612378000     -3.779486000
H        2.442602000      2.107867000     -0.429170000
H        3.868739000      3.168618000     -0.979757000
H        3.373635000      2.590622000     -3.340741000
H        1.937319000      1.562693000     -2.791963000

95
8a [{SBIZrMe]+…CH2CH2}{DP}]‡ 
B        3.146215000     -0.104746000      0.042386000
C        1.503852000      3.569115000     -0.216776000
C        1.892372000      2.324700000      0.281216000
C        2.549769000      1.357532000     -0.479016000
C        2.823188000      1.765294000     -1.791863000
F        0.824141000      4.433442000      0.571341000
F        1.545251000      2.105221000      1.572757000
F        3.461445000      0.923047000     -2.629450000
C        7.021717000      0.002921000     -0.986363000
C        5.669396000     -0.340868000     -0.947379000
C        4.775783000      0.156528000      0.002156000
C        5.340677000      1.066275000      0.901662000
F        7.830118000     -0.517955000     -1.924314000
F        5.264082000     -1.195931000     -1.909472000
F        4.559254000      1.635442000      1.848839000
C        1.534776000     -1.382546000     -1.746385000
C        2.630352000     -1.387904000     -0.886026000
C        3.175779000     -2.662420000     -0.685092000
C        2.691597000     -3.827011000     -1.275247000
F        0.882070000     -0.230465000     -2.050125000
F        4.222519000     -2.813934000      0.148858000
F        3.269140000     -5.013455000     -1.033351000
C        3.372375000     -1.111648000      2.572502000
C        2.588883000     -0.578966000      1.541901000
C        1.218896000     -0.657547000      1.796125000
C        0.651518000     -1.199252000      2.940667000
F        4.712007000     -1.157481000      2.483151000
F        0.326265000     -0.199711000      0.864886000
F       -0.695663000     -1.258922000      3.089146000
C        1.783247000      3.913558000     -1.530741000
C        2.459195000      2.995853000     -2.329494000
F        2.740601000      3.302550000     -3.605761000
F        1.400387000      5.102556000     -2.021521000
C        7.533440000      0.897261000     -0.054990000
C        6.680151000      1.437747000      0.902789000
F        7.154882000      2.309970000      1.807866000
F        8.829760000      1.239571000     -0.080254000
C        1.575931000     -3.761282000     -2.106225000
C        0.992724000     -2.523679000     -2.335129000
F       -0.121134000     -2.430658000     -3.103017000
F        1.067757000     -4.871444000     -2.662123000
C        1.474649000     -1.697566000      3.943271000
C        2.849008000     -1.648877000      3.752166000
F        3.666012000     -2.133815000      4.697890000
F        0.948948000     -2.221324000      5.059245000
Zr      -4.121656000      0.064927000     -0.396860000
C       -3.682272000      4.340490000      0.013819000
C       -2.336077000      4.012136000      0.347671000
C       -2.022906000      2.818231000      0.961548000
C       -4.728181000      3.488261000      0.298533000
C       -4.453773000      2.251651000      0.953421000
C       -3.076818000      1.914439000      1.263029000
C       -3.075845000      0.637230000      1.907610000
C       -4.424143000      0.237224000      2.057992000
C       -5.313129000      1.189899000      1.448358000
C       -5.462074000     -3.936432000      0.169994000
C       -4.795864000     -4.166634000     -1.070784000
C       -4.716148000     -3.184805000     -2.029735000
C       -6.055669000     -2.728095000      0.454633000
C       -6.009959000     -1.680854000     -0.517309000
C       -5.313335000     -1.919009000     -1.767978000
C       -5.414216000     -0.725573000     -2.546628000
C       -6.202172000      0.197205000     -1.820710000
C       -6.573150000     -0.343922000     -0.542837000
C       -8.117116000      2.192645000      0.360803000
Si      -7.074105000      0.731978000      0.932652000
C       -7.966477000     -0.198326000      2.305655000
C       -2.290562000     -1.353038000     -0.557499000
C       -1.886998000      0.400289000     -1.780455000
C       -2.938013000      1.324900000     -1.984569000
H       -3.886040000      5.297033000     -0.459045000
H       -1.541593000      4.717282000      0.127663000
H       -0.999621000      2.584312000      1.239815000
H       -5.749873000      3.777542000      0.074786000
H       -2.204705000      0.122374000      2.290373000
H       -4.737469000     -0.681697000      2.542280000
H       -5.512682000     -4.742715000      0.895854000
H       -4.355286000     -5.141288000     -1.258438000
H       -4.222205000     -3.368550000     -2.979835000
H       -6.590978000     -2.586038000      1.387795000
H       -5.022951000     -0.584601000     -3.546506000
H       -6.457610000      1.191681000     -2.171929000
H       -8.196863000      2.947730000      1.151686000
H       -9.132202000      1.849029000      0.127882000
H       -7.726366000      2.685730000     -0.535437000
H       -7.339097000     -0.941950000      2.807821000
H       -8.856061000     -0.710863000      1.920924000
H       -8.297847000      0.514290000      3.070682000
H       -2.187409000     -2.087114000     -1.355061000
H       -3.053589000     -1.777269000      0.163532000
H       -1.370172000     -1.262283000      0.013367000
H       -1.070825000      0.669150000     -1.121763000
H       -1.616639000     -0.308709000     -2.553318000
H       -3.473489000      1.289679000     -2.929842000
H       -2.822639000      2.315080000     -1.549048000

119
8b [{SBIZrMe]+…CH2CH2}{DN}]‡ 
Zr      -4.568138000     -0.138860000     -1.301336000
B        2.187405000      0.043488000      0.343393000
C        0.979947000     -2.263108000     -2.733860000
C        1.085923000     -1.226271000     -1.835386000
C        2.066909000     -1.136710000     -0.826929000
C        2.909097000     -2.234627000     -0.788711000
F       -0.007831000     -2.219656000     -3.660604000
F        0.146344000     -0.250107000     -1.977287000
F        3.854977000     -2.267710000      0.172569000
C        1.915918000     -2.137741000      3.710648000
C        2.411073000     -1.354223000      2.688036000
C        1.610838000     -0.778504000      1.672688000
C        0.272843000     -1.090989000      1.786044000
F        2.774506000     -2.636211000      4.614137000
F        3.738358000     -1.165223000      2.693157000
F       -0.574236000     -0.623426000      0.818208000
C        0.570997000      2.169728000      0.873754000
C        1.347409000      1.436073000     -0.002003000
C        1.530716000      2.059687000     -1.260578000
C        0.959110000      3.252615000     -1.633369000
F        0.341477000      1.691306000      2.116465000
F        2.303740000      1.452170000     -2.180997000
F        1.177020000      3.720149000     -2.878020000
C        4.739113000      0.601663000     -0.395518000
C        3.718691000      0.646444000      0.532807000
C        4.015159000      1.426377000      1.675683000
C        5.207813000      2.069526000      1.895880000
F        4.554679000     -0.080246000     -1.547531000
F        3.068910000      1.564488000      2.629019000
F        5.368567000      2.775823000      3.029576000
C        1.862575000     -3.361064000     -2.694062000
C        2.875353000     -3.344947000     -1.672524000
C        3.777844000     -4.442712000     -1.606617000
C        3.687430000     -5.490252000     -2.492169000
C        2.690603000     -5.499949000     -3.490625000
C        1.800123000     -4.459640000     -3.588764000
F        4.743496000     -4.492226000     -0.681769000
F        4.538843000     -6.520425000     -2.424271000
F        2.628913000     -6.537269000     -4.333499000
F        0.862875000     -4.507386000     -4.550557000
C        0.537709000     -2.422935000      3.814788000
C       -0.327056000     -1.861914000      2.809979000
C       -1.716277000     -2.127546000      2.915910000
C       -2.231110000     -2.912534000      3.914596000
C       -1.379647000     -3.473604000      4.889018000
C       -0.028270000     -3.226244000      4.841178000
F       -2.600732000     -1.599237000      2.032435000
F       -3.554977000     -3.155248000      3.980542000
F       -1.910905000     -4.235648000      5.852212000
F        0.745715000     -3.768470000      5.788669000
C        0.146991000      3.979295000     -0.732819000
C       -0.051949000      3.416255000      0.576055000
C       -0.885004000      4.123180000      1.485391000
C       -1.479136000      5.312514000      1.133282000
C       -1.275084000      5.861354000     -0.148254000
C       -0.481984000      5.207546000     -1.059963000
F       -1.142737000      3.646967000      2.712854000
F       -2.272714000      5.962714000      1.995957000
F       -1.873709000      7.017223000     -0.461992000
F       -0.324359000      5.757349000     -2.274555000
C        6.251052000      1.998413000      0.944140000
C        6.006297000      1.235807000     -0.250752000
C        7.043390000      1.161120000     -1.219799000
C        8.246816000      1.798056000     -1.026165000
C        8.480188000      2.543515000      0.146351000
C        7.504303000      2.640858000      1.108736000
F        6.888700000      0.467441000     -2.356536000
F        9.217527000      1.721287000     -1.946296000
F        9.662536000      3.151540000      0.303053000
F        7.766878000      3.361603000      2.209699000
C       -5.211905000     -3.729047000      1.031931000
C       -5.491341000     -4.315354000     -0.235156000
C       -6.029244000     -3.571952000     -1.264009000
C       -5.479501000     -2.401644000      1.285368000
C       -6.058339000     -1.600950000      0.258925000
C       -6.316036000     -2.199864000     -1.037698000
C       -6.887976000     -1.187670000     -1.871825000
C       -7.046277000     -0.022806000     -1.083576000
C       -6.508028000     -0.219699000      0.233561000
C       -5.215926000      3.745664000     -2.931737000
C       -3.950218000      3.527050000     -3.552645000
C       -2.985978000      2.750986000     -2.952655000
C       -5.517757000      3.205367000     -1.701521000
C       -4.540515000      2.407465000     -1.031406000
C       -3.270324000      2.161977000     -1.687794000
C       -2.486914000      1.341770000     -0.816819000
C       -3.222930000      1.152114000      0.371906000
C       -4.520480000      1.762265000      0.270749000
C       -5.413212000      0.728963000      3.047986000
Si      -5.996184000      1.239855000      1.334215000
C       -7.367385000      2.525564000      1.447250000
C       -4.247500000     -0.329725000     -3.627366000
C       -2.999627000     -1.855086000     -1.277223000
C       -2.877458000     -1.645188000     -2.678031000
H       -4.783060000     -4.339253000      1.820635000
H       -5.282467000     -5.370710000     -0.385217000
H       -6.257651000     -4.027827000     -2.223673000
H       -5.273237000     -1.987120000      2.264210000
H       -7.235722000     -1.321056000     -2.889081000
H       -7.486757000      0.901230000     -1.441975000
H       -5.943484000      4.378609000     -3.431657000
H       -3.742634000      4.004117000     -4.505936000
H       -2.008777000      2.615935000     -3.407880000
H       -6.466538000      3.428084000     -1.223520000
H       -1.480560000      0.992899000     -0.998185000
H       -2.864833000      0.569851000      1.211339000
H       -5.126427000      1.621700000      3.616769000
H       -4.545170000      0.062466000      3.026835000
H       -6.213968000      0.225863000      3.602740000
H       -7.848176000      2.737454000      0.486516000
H       -6.978986000      3.470661000      1.844706000
H       -8.148356000      2.171821000      2.131181000
H       -4.847565000     -1.046559000     -4.187862000
H       -3.470734000      0.097159000     -4.260149000
H       -4.926079000      0.542344000     -3.400235000
H       -2.182121000     -1.511707000     -0.649338000
H       -3.497724000     -2.763495000     -0.945876000
H       -3.246037000     -2.407837000     -3.356810000
H       -2.015668000     -1.098087000     -3.037696000

95
9a [SBIZrnPr]+[DP]- (non-agostic)
B        2.364322000     -0.117295000     -0.037400000
C        6.316595000      0.439386000      0.400554000
C        5.001771000      0.027364000      0.625791000
C        3.966427000      0.216624000     -0.292369000
C        4.351480000      0.891327000     -1.455648000
F        7.264995000      0.217503000      1.323570000
F        4.784319000     -0.573276000      1.814137000
F        3.424454000      1.155573000     -2.407478000
C        0.990280000     -1.959171000      3.272487000
C        1.198254000     -1.018868000      2.263716000
C        2.100422000     -1.178802000      1.213616000
C        2.765274000     -2.411973000      1.233246000
F        0.082558000     -1.723354000      4.240843000
F        0.416385000      0.088804000      2.361390000
F        3.643796000     -2.710972000      0.255814000
C        0.283876000     -1.081423000     -1.455926000
C        1.655318000     -0.926730000     -1.321398000
C        2.359212000     -1.665395000     -2.287578000
C        1.753915000     -2.439606000     -3.281255000
F       -0.587210000     -0.432240000     -0.544101000
F        3.697707000     -1.679957000     -2.313623000
F        2.501553000     -3.105097000     -4.166579000
C        1.118091000      2.216966000     -0.723671000
C        1.771627000      1.414820000      0.213610000
C        2.148304000      2.100864000      1.376761000
C        1.881805000      3.444345000      1.619093000
F        0.666124000      1.701632000     -1.897644000
F        2.826002000      1.450350000      2.343874000
F        2.244779000      4.020577000      2.774224000
C        6.644388000      1.089336000     -0.782354000
C        5.645974000      1.319246000     -1.724674000
F        5.938678000      1.950447000     -2.872818000
F        7.900914000      1.492499000     -1.012547000
C        1.694980000     -3.156028000      3.254498000
C        2.593945000     -3.383823000      2.215214000
F        3.278319000     -4.535339000      2.168486000
F        1.507089000     -4.074931000      4.209555000
C        0.369075000     -2.534568000     -3.348560000
C       -0.376976000     -1.837668000     -2.408716000
F       -1.727117000     -1.915152000     -2.413933000
F       -0.233769000     -3.280239000     -4.280208000
C        1.236491000      4.197156000      0.642767000
C        0.864500000      3.576996000     -0.541498000
F        0.253512000      4.298407000     -1.502802000
F        0.970306000      5.494413000      0.844415000
Zr      -2.832244000      0.047399000     -0.036381000
C       -3.108110000     -4.240012000     -0.785467000
C       -1.889345000     -4.238269000     -0.047830000
C       -1.640245000     -3.294039000      0.922094000
C       -4.076884000     -3.287767000     -0.567958000
C       -3.867252000     -2.298109000      0.436652000
C       -2.637157000     -2.316078000      1.197865000
C       -2.716356000     -1.269839000      2.174825000
C       -3.992013000     -0.671055000      2.054916000
C       -4.714627000     -1.235270000      0.951111000
C       -4.133581000      4.248210000     -0.461141000
C       -2.977008000      4.319968000     -1.289427000
C       -2.544065000      3.227057000     -2.006912000
C       -4.850769000      3.079868000     -0.323317000
C       -4.432728000      1.925493000     -1.041928000
C       -3.273060000      2.016618000     -1.902289000
C       -3.098199000      0.743348000     -2.531069000
C       -4.160849000     -0.090293000     -2.120212000
C       -4.979659000      0.583304000     -1.146308000
C       -7.083717000      0.736410000      1.213814000
Si      -6.117108000     -0.364224000      0.029072000
C       -7.289712000     -1.514927000     -0.893912000
C       -2.208956000      1.763997000      1.258025000
C       -2.728019000      2.290990000      2.597969000
C       -1.898880000      3.463132000      3.147333000
H       -3.272106000     -5.014234000     -1.529413000
H       -1.151288000     -5.009800000     -0.247886000
H       -0.718236000     -3.310282000      1.494342000
H       -5.009866000     -3.319289000     -1.121443000
H       -1.963186000     -1.040597000      2.917403000
H       -4.454960000      5.139679000      0.070126000
H       -2.427293000      5.253812000     -1.354295000
H       -1.658290000      3.281715000     -2.629339000
H       -5.738230000      3.048652000      0.300033000
H       -2.340389000      0.499292000     -3.264508000
H       -7.772588000      1.394295000      0.671131000
H       -7.684213000      0.112553000      1.886795000
H       -6.436584000      1.364170000      1.835616000
H       -6.805212000     -2.055258000     -1.713756000
H       -7.732673000     -2.254682000     -0.216500000
H       -8.108262000     -0.929963000     -1.330995000
H       -4.305583000     -1.108375000     -2.460582000
H       -4.351248000      0.139938000      2.674280000
H       -3.771189000      2.619551000      2.481132000
H       -2.731667000      1.487781000      3.345984000
H       -0.856037000      3.166741000      3.308586000
H       -1.899390000      4.307699000      2.448254000
H       -2.299630000      3.816675000      4.105236000
H       -2.090430000      2.605963000      0.563610000
H       -1.197355000      1.338114000      1.413004000

95
9b SBIZrnPr]+[DP]- (agostic)
B       -2.733361000      0.057490000     -0.051131000
C       -0.385186000     -3.186277000     -0.508328000
C       -1.131279000     -2.036965000     -0.777666000
C       -1.772069000     -1.277184000      0.203914000
C       -1.652567000     -1.807154000      1.495071000
F        0.277027000     -3.814628000     -1.497667000
F       -1.145022000     -1.669964000     -2.077804000
F       -2.256159000     -1.190105000      2.531444000
C       -3.211298000      1.804458000     -3.653293000
C       -3.481772000      1.165845000     -2.439623000
C       -2.491728000      0.764551000     -1.536929000
C       -1.203394000      1.120048000     -1.936125000
F       -4.212121000      2.150101000     -4.476529000
F       -4.784814000      0.953431000     -2.187628000
F       -0.141603000      0.843143000     -1.123625000
C       -3.292868000      2.405856000      1.028410000
C       -2.401233000      1.325926000      0.974267000
C       -1.240985000      1.529037000      1.718679000
C       -0.995028000      2.662864000      2.490475000
F       -4.433494000      2.361946000      0.313622000
F       -0.230363000      0.609555000      1.734124000
F        0.154036000      2.777002000      3.199692000
C       -5.054001000     -0.449982000      1.279849000
C       -4.242800000     -0.589410000      0.151788000
C       -4.735793000     -1.491410000     -0.797127000
C       -5.942950000     -2.171284000     -0.680729000
F       -4.692880000      0.346554000      2.308428000
F       -4.013178000     -1.747171000     -1.912023000
F       -6.355253000     -3.014964000     -1.641433000
C       -0.258444000     -3.635561000      0.797655000
C       -0.913727000     -2.943240000      1.809935000
F       -0.782902000     -3.354697000      3.086531000
F        0.522291000     -4.690166000      1.089133000
C       -1.899624000      2.086794000     -4.015028000
C       -0.880888000      1.732490000     -3.138374000
F        0.412072000      1.977303000     -3.459582000
F       -1.620518000      2.687359000     -5.180779000
C       -1.922851000      3.693242000      2.524129000
C       -3.090245000      3.560516000      1.778517000
F       -3.998591000      4.546801000      1.783813000
F       -1.693655000      4.794655000      3.253684000
C       -6.724213000     -1.977136000      0.454303000
C       -6.272763000     -1.111020000      1.441650000
F       -7.007490000     -0.922907000      2.550405000
F       -7.891009000     -2.622806000      0.594635000
Zr       4.079975000      0.210283000     -0.387353000
C        3.060600000      3.344851000      2.107923000
C        4.138346000      4.045316000      1.507636000
C        5.248299000      3.374713000      1.033509000
C        3.100343000      1.974626000      2.293880000
C        4.259000000      1.254868000      1.885601000
C        5.309984000      1.966934000      1.180056000
C        6.282970000      0.992207000      0.765785000
C        5.884913000     -0.255437000      1.299821000
C        4.619522000     -0.154132000      1.969383000
C        5.689310000     -3.370558000     -1.924805000
C        5.158603000     -2.855337000     -3.143021000
C        4.028031000     -2.070188000     -3.153035000
C        5.091595000     -3.106215000     -0.711846000
C        3.910208000     -2.305992000     -0.672934000
C        3.381466000     -1.777421000     -1.917491000
C        2.212114000     -1.011344000     -1.600183000
C        2.002458000     -1.113324000     -0.206042000
C        3.052829000     -1.869765000      0.418443000
C        2.035539000     -1.381351000      3.345370000
Si       3.524526000     -1.689638000      2.248855000
C        4.553662000     -3.119083000      2.915631000
C        3.268772000      2.014982000     -1.447968000
C        4.281674000      1.745006000     -2.543989000
C        5.221138000      2.899856000     -2.911152000
H        2.185396000      3.889845000      2.444303000
H        4.079995000      5.125778000      1.414374000
H        6.068577000      3.912079000      0.565271000
H        2.270112000      1.475838000      2.779772000
H        7.217862000      1.200888000      0.258602000
H        6.442525000     -1.176520000      1.171509000
H        6.571017000     -4.003802000     -1.961271000
H        5.649165000     -3.106105000     -4.079041000
H        3.606951000     -1.703913000     -4.085142000
H        5.483843000     -3.544735000      0.199740000
H        1.554944000     -0.512661000     -2.297815000
H        1.192910000     -0.619627000      0.319143000
H        1.462070000     -2.306464000      3.473971000
H        1.340217000     -0.632931000      2.955937000
H        2.362993000     -1.053444000      4.339669000
H        4.014037000     -4.066006000      2.796998000
H        4.730654000     -2.970159000      3.987653000
H        5.532314000     -3.224930000      2.436327000
H        3.450824000      2.950618000     -0.913322000
H        2.232905000      1.943758000     -1.776281000
H        3.804802000      1.325955000     -3.435982000
H        5.003833000      0.883150000     -2.249501000
H        5.724262000      3.295275000     -2.022714000
H        5.984784000      2.588649000     -3.632482000
H        4.638024000      3.712336000     -3.355830000

119
10a SBIZrnPr]+[DN]- (non agostic) 
Zr       3.515788000      0.352648000     -0.772291000
B       -1.815678000     -0.339884000      0.418516000
C       -1.249822000     -2.369318000      3.779238000
C       -1.696413000     -1.912489000      2.562823000
C       -1.254961000     -0.720026000      1.937561000
C       -0.272307000     -0.057320000      2.641662000
F       -1.758939000     -3.509884000      4.273661000
F       -2.612024000     -2.674062000      1.935074000
F        0.267190000      1.074671000      2.118884000
C        1.208950000     -2.270994000     -1.290748000
C        0.399004000     -1.346553000     -0.704691000
C       -0.981076000     -1.469764000     -0.485585000
C       -1.466773000     -2.686409000     -0.944570000
F        2.546785000     -1.947038000     -1.385716000
F        1.079608000     -0.200399000     -0.302445000
F       -2.764675000     -2.973305000     -0.781745000
C       -1.932181000      2.277527000      0.749539000
C       -1.547879000      1.225959000     -0.063066000
C       -1.147849000      1.626469000     -1.356737000
C       -1.138868000      2.931223000     -1.794705000
F       -2.387717000      1.983047000      1.985622000
F       -0.730052000      0.703755000     -2.259104000
F       -0.781330000      3.186482000     -3.072688000
C       -4.042879000     -0.463398000     -0.992782000
C       -3.459167000     -0.439929000      0.258192000
C       -4.382545000     -0.344457000      1.323682000
C       -5.749272000     -0.312288000      1.154484000
F       -3.220072000     -0.509595000     -2.070519000
F       -3.943272000     -0.274697000      2.594927000
F       -6.531703000     -0.225949000      2.243877000
C       -0.258182000     -1.661834000      4.497470000
C        0.267920000     -0.466546000      3.893724000
C        1.287328000      0.234736000      4.591482000
C        1.760618000     -0.202667000      5.805569000
C        1.228708000     -1.365371000      6.398997000
C        0.247382000     -2.080996000      5.755135000
F        1.859700000      1.339199000      4.069559000
F        2.731405000      0.464047000      6.441102000
F        1.705188000     -1.763596000      7.582914000
F       -0.221990000     -3.187355000      6.346548000
C        0.715495000     -3.495298000     -1.769588000
C       -0.696376000     -3.704021000     -1.587351000
C       -1.243262000     -4.930029000     -2.058811000
C       -0.449035000     -5.879391000     -2.662943000
C        0.934077000     -5.661221000     -2.832307000
C        1.502804000     -4.490697000     -2.393297000
F       -2.543254000     -5.205052000     -1.936195000
F       -0.974338000     -7.025514000     -3.101858000
F        1.673497000     -6.602249000     -3.422899000
F        2.823112000     -4.299055000     -2.568735000
C       -1.482014000      3.994772000     -0.934701000
C       -1.901222000      3.652392000      0.398012000
C       -2.260499000      4.708855000      1.280107000
C       -2.203970000      6.021595000      0.875711000
C       -1.778793000      6.351681000     -0.428757000
C       -1.425027000      5.360917000     -1.311348000
F       -2.658094000      4.459537000      2.533503000
F       -2.539224000      7.010474000      1.712130000
F       -1.718295000      7.640002000     -0.782738000
F       -1.005029000      5.716544000     -2.538343000
C       -6.327834000     -0.362812000     -0.133002000
C       -5.435186000     -0.441461000     -1.259062000
C       -5.998434000     -0.489792000     -2.563376000
C       -7.359267000     -0.460781000     -2.750516000
C       -8.230845000     -0.382998000     -1.644078000
C       -7.727387000     -0.335928000     -0.366939000
F       -5.219421000     -0.567462000     -3.652396000
F       -7.883435000     -0.507156000     -3.981940000
F       -9.550616000     -0.357220000     -1.862899000
F       -8.592299000     -0.263809000      0.655076000
C        4.706037000     -3.693850000      0.175770000
C        3.684521000     -3.553208000      1.161151000
C        3.391140000     -2.330522000      1.719873000
C        5.436593000     -2.612214000     -0.258005000
C        5.178101000     -1.326416000      0.302799000
C        4.141952000     -1.192547000      1.308572000
C        4.125261000      0.173823000      1.734207000
C        5.162064000      0.844147000      1.047602000
C        5.809258000     -0.033819000      0.116074000
C        3.620503000      4.267105000     -2.830062000
C        2.367460000      3.817931000     -3.338046000
C        2.122884000      2.478540000     -3.544476000
C        4.623617000      3.383793000     -2.496057000
C        4.406109000      1.989547000     -2.680399000
C        3.141758000      1.546485000     -3.228036000
C        3.199910000      0.123509000     -3.352763000
C        4.489534000     -0.293892000     -2.955306000
C        5.254204000      0.827105000     -2.479095000
C        7.968872000     -0.673921000     -2.120566000
Si       6.775708000      0.586305000     -1.386973000
C        7.681927000      2.183722000     -0.968943000
C        2.615453000      2.289558000     -0.016453000
C        3.263639000      3.429495000      0.779909000
C        2.290302000      4.584986000      1.062964000
H        4.910733000     -4.679012000     -0.232455000
H        3.140818000     -4.436408000      1.484545000
H        2.627371000     -2.230691000      2.485846000
H        6.229315000     -2.742327000     -0.987841000
H        3.475026000      0.603019000      2.485847000
H        5.399018000      1.892272000      1.170804000
H        3.784659000      5.333934000     -2.707012000
H        1.589989000      4.543400000     -3.557784000
H        1.167245000      2.138505000     -3.925959000
H        5.576913000      3.747321000     -2.126876000
H        2.422585000     -0.506970000     -3.767208000
H        4.833675000     -1.321907000     -2.972229000
H        7.463193000     -1.548012000     -2.543909000
H        8.681085000     -1.027645000     -1.365720000
H        8.544188000     -0.208834000     -2.930284000
H        8.071917000      2.661212000     -1.875503000
H        8.535273000      1.966208000     -0.315433000
H        7.048479000      2.911863000     -0.451454000
H        1.832367000      1.838811000      0.614510000
H        2.104723000      2.710408000     -0.893380000
H        4.132901000      3.825674000      0.236722000
H        3.635712000      3.053398000      1.741829000
H        2.769640000      5.370693000      1.659989000
H        1.936331000      5.037941000      0.129470000
H        1.413076000      4.228985000      1.615396000

119
10b  [SBIZrnPr]+[DN]- (agostic) 
Zr      -5.582045000     -0.068822000     -0.238271000
B        2.578709000      0.486373000     -0.073538000
C        3.276762000      4.299050000      0.737434000
C        3.303143000      2.926168000      0.689471000
C        2.560691000      2.139983000     -0.224367000
C        1.750440000      2.876316000     -1.061792000
F        4.038882000      4.935408000      1.643587000
F        4.085023000      2.303158000      1.591758000
F        0.960622000      2.228605000     -1.960919000
C        2.123184000     -0.673033000     -3.823854000
C        2.484365000     -0.033932000     -2.662940000
C        1.915827000     -0.287126000     -1.389355000
C        0.951287000     -1.271013000     -1.401510000
F        2.738681000     -0.339624000     -4.971186000
F        3.446956000      0.900032000     -2.767732000
F        0.342812000     -1.619427000     -0.234154000
C        2.224765000     -0.029210000      2.590279000
C        1.724567000      0.299914000      1.343821000
C        0.357560000      0.648070000      1.370122000
C       -0.447217000      0.611919000      2.477817000
F        3.531258000     -0.315214000      2.724652000
F       -0.240814000      1.049281000      0.222125000
F       -1.760389000      0.951215000      2.334473000
C        4.224201000     -1.529831000      0.298754000
C        4.086892000     -0.194882000     -0.028514000
C        5.290191000      0.426637000     -0.429079000
C        6.512360000     -0.209485000     -0.452254000
F        3.105843000     -2.209184000      0.653849000
F        5.289177000      1.712177000     -0.828073000
F        7.594227000      0.485929000     -0.845500000
C        2.445863000      5.037079000     -0.137574000
C        1.636598000      4.293718000     -1.066058000
C        0.766207000      5.019334000     -1.922904000
C        0.706408000      6.391948000     -1.884395000
C        1.512242000      7.116263000     -0.983283000
C        2.360158000      6.452941000     -0.128948000
F       -0.042696000      4.390336000     -2.795559000
F       -0.123351000      7.063646000     -2.695913000
F        1.429407000      8.452486000     -0.970723000
F        3.102296000      7.179881000      0.718636000
C        1.112867000     -1.661930000     -3.819720000
C        0.492073000     -1.965585000     -2.557182000
C       -0.543758000     -2.936642000     -2.553728000
C       -0.948522000     -3.569175000     -3.704063000
C       -0.325722000     -3.277301000     -4.933194000
C        0.680509000     -2.342573000     -4.987087000
F       -1.207938000     -3.254349000     -1.420813000
F       -1.949675000     -4.462155000     -3.675999000
F       -0.739232000     -3.910968000     -6.037741000
F        1.240650000     -2.085247000     -6.176998000
C        0.058599000      0.223302000      3.734947000
C        1.459477000     -0.097856000      3.793723000
C        1.998887000     -0.477002000      5.053806000
C        1.208047000     -0.541545000      6.178738000
C       -0.165437000     -0.233703000      6.108090000
C       -0.725194000      0.139738000      4.910878000
F        3.291156000     -0.790991000      5.193516000
F        1.726029000     -0.903874000      7.358187000
F       -0.908802000     -0.315867000      7.217562000
F       -2.043432000      0.417070000      4.874620000
C        6.637265000     -1.566645000     -0.083722000
C        5.438627000     -2.261174000      0.306928000
C        5.543289000     -3.630749000      0.673366000
C        6.754093000     -4.279675000      0.659034000
C        7.926796000     -3.594621000      0.277814000
C        7.869503000     -2.271016000     -0.084032000
F        4.463165000     -4.333860000      1.046596000
F        6.845293000     -5.570879000      1.006611000
F        9.090482000     -4.256971000      0.277088000
F        9.009757000     -1.659758000     -0.438401000
C       -9.036375000     -1.909484000      1.418352000
C       -9.371462000     -0.592168000      1.842421000
C       -8.394304000      0.334214000      2.127964000
C       -7.724960000     -2.317515000      1.304319000
C       -6.678412000     -1.400037000      1.621136000
C       -7.031443000     -0.046662000      2.004161000
C       -5.806956000      0.662136000      2.229844000
C       -4.742109000     -0.267047000      2.105039000
C       -5.228745000     -1.547142000      1.689166000
C       -2.274255000      0.942550000     -2.057966000
C       -3.109861000      1.355731000     -3.131804000
C       -4.287630000      0.695704000     -3.409829000
C       -2.576587000     -0.172049000     -1.287926000
C       -3.745922000     -0.929351000     -1.588810000
C       -4.650630000     -0.427280000     -2.612697000
C       -5.833703000     -1.234001000     -2.570740000
C       -5.640353000     -2.217237000     -1.581016000
C       -4.367781000     -2.057934000     -0.925244000
C       -4.725487000     -4.574613000      0.850727000
Si      -4.097741000     -2.801048000      0.804960000
C       -2.365179000     -2.669940000      1.507741000
C       -7.293553000      1.185932000     -1.014907000
C       -6.339771000      2.375281000     -0.967664000
C       -6.805567000      3.587671000     -0.151713000
H       -9.835983000     -2.613815000      1.207997000
H      -10.418410000     -0.323567000      1.948749000
H       -8.652978000      1.333877000      2.465856000
H       -7.490226000     -3.342052000      1.033627000
H       -5.714798000      1.686168000      2.572188000
H       -3.698232000     -0.018548000      2.260172000
H       -1.356735000      1.487652000     -1.864604000
H       -2.807607000      2.208508000     -3.732113000
H       -4.931516000      1.013730000     -4.225396000
H       -1.883364000     -0.502248000     -0.525126000
H       -6.696383000     -1.138473000     -3.216994000
H       -6.374373000     -2.973840000     -1.329537000
H       -5.692921000     -4.715735000      0.357178000
H       -4.821473000     -4.923106000      1.885733000
H       -4.002655000     -5.225965000      0.345023000
H       -1.633014000     -3.163997000      0.864493000
H       -2.341627000     -3.154667000      2.491605000
H       -2.031490000     -1.637488000      1.645054000
H       -8.133047000      1.288454000     -0.324190000
H       -7.657140000      0.970311000     -2.019510000
H       -6.026275000      2.675595000     -1.972804000
H       -5.323933000      2.096302000     -0.497101000
H       -6.024858000      4.352585000     -0.082080000
H       -7.682726000      4.034359000     -0.630728000
H       -7.091183000      3.293307000      0.863516000

95
11a BHE-D4-
B        2.710389000      0.053464000      0.056516000
C        0.400827000     -3.214886000      0.499630000
C        1.123825000     -2.051460000      0.769648000
C        1.743388000     -1.273426000     -0.211369000
C        1.614308000     -1.791668000     -1.506488000
F       -0.233103000     -3.866768000      1.491463000
F        1.139990000     -1.690712000      2.072440000
F        2.199615000     -1.158399000     -2.543701000
C        3.188170000      1.805958000      3.654181000
C        3.454289000      1.162647000      2.442179000
C        2.461994000      0.757521000      1.543033000
C        1.174321000      1.111985000      1.945682000
F        4.191428000      2.155117000      4.472258000
F        4.756390000      0.949952000      2.187557000
F        0.106018000      0.830723000      1.138546000
C        3.321581000      2.392617000     -1.015979000
C        2.407133000      1.331667000     -0.964635000
C        1.253347000      1.558725000     -1.711855000
C        1.036064000      2.695996000     -2.487210000
F        4.458620000      2.325656000     -0.297464000
F        0.222555000      0.661476000     -1.726543000
F       -0.108291000      2.836435000     -3.199149000
C        5.026110000     -0.487142000     -1.267013000
C        4.215162000     -0.608914000     -0.136525000
C        4.701868000     -1.506463000      0.819821000
C        5.903218000     -2.197413000      0.708002000
F        4.670612000      0.303727000     -2.302011000
F        3.978946000     -1.746664000      1.937974000
F        6.309646000     -3.035387000      1.676001000
C        0.267292000     -3.655711000     -0.808783000
C        0.891062000     -2.937499000     -1.823196000
F        0.752221000     -3.338216000     -3.101955000
F       -0.485700000     -4.729395000     -1.098145000
C        1.877831000      2.090104000      4.018231000
C        0.857076000      1.730730000      3.146252000
F       -0.434020000      1.982296000      3.470865000
F        1.601032000      2.697315000      5.180799000
C        1.985500000      3.706645000     -2.518549000
C        3.146794000      3.550318000     -1.768344000
F        4.075750000      4.516954000     -1.770925000
F        1.781834000      4.811617000     -3.249921000
C        6.684610000     -2.020481000     -0.429721000
C        6.239002000     -1.159782000     -1.424465000
F        6.973735000     -0.987515000     -2.535629000
F        7.845703000     -2.677012000     -0.565444000
Zr      -4.007943000      0.238632000      0.369793000
C       -2.923906000      3.427368000     -1.934625000
C       -3.988501000      4.134460000     -1.310445000
C       -5.121511000      3.476638000     -0.883157000
C       -3.007233000      2.072980000     -2.200091000
C       -4.194948000      1.367663000     -1.844846000
C       -5.224239000      2.074776000     -1.098305000
C       -6.227553000      1.115476000     -0.739981000
C       -5.857082000     -0.118178000     -1.315796000
C       -4.593433000     -0.019618000     -1.994310000
C       -5.740267000     -3.410072000      1.801641000
C       -5.145249000     -3.015048000      3.033525000
C       -4.001304000     -2.252247000      3.058831000
C       -5.184438000     -3.064230000      0.589638000
C       -3.976658000     -2.303930000      0.566680000
C       -3.398782000     -1.875721000      1.825751000
C       -2.211752000     -1.133379000      1.523200000
C       -2.021028000     -1.185575000      0.119459000
C       -3.107856000     -1.866452000     -0.517994000
C       -2.051087000     -1.299376000     -3.409511000
Si      -3.564240000     -1.584106000     -2.337724000
C       -4.647186000     -2.939376000     -3.071136000
C       -3.268217000      2.100088000      1.760131000
C       -4.245037000      1.708874000      2.668198000
C       -5.484885000      2.515314000      2.955699000
H       -2.029816000      3.961233000     -2.237458000
H       -3.897095000      5.206924000     -1.165628000
H       -5.933563000      4.014739000     -0.401324000
H       -2.189751000      1.576994000     -2.709928000
H       -7.144538000      1.318591000     -0.201445000
H       -6.438118000     -1.027909000     -1.219642000
H       -6.639769000     -4.018689000      1.823317000
H       -5.603289000     -3.332981000      3.965645000
H       -3.534968000     -1.969473000      3.998625000
H       -5.624971000     -3.419559000     -0.336267000
H       -1.509514000     -0.720618000      2.234182000
H       -1.194577000     -0.709137000     -0.396146000
H       -1.500286000     -2.237791000     -3.543034000
H       -1.341425000     -0.575010000     -3.000660000
H       -2.355110000     -0.948733000     -4.403420000
H       -4.136794000     -3.907817000     -3.009832000
H       -4.832134000     -2.727860000     -4.131207000
H       -5.622384000     -3.041343000     -2.583997000
H       -3.436360000      2.989064000      1.152447000
H       -2.234105000      1.799964000      1.921782000
H       -3.960330000      1.000503000      3.444277000
H       -5.157765000      0.349170000      1.851013000
H       -5.810621000      3.084537000      2.080998000
H       -6.310894000      1.892511000      3.308252000
H       -5.239229000      3.233772000      3.749605000

119
11b BHE-DN-
Zr      -5.832494000     -0.095630000     -0.257332000
B        2.612699000      0.470957000     -0.102677000
C        3.438271000      4.278916000      0.602517000
C        3.433909000      2.905180000      0.574112000
C        2.619528000      2.122004000     -0.279086000
C        1.778560000      2.864075000     -1.079673000
F        4.267738000      4.911901000      1.450251000
F        4.261015000      2.278419000      1.432269000
F        0.925262000      2.220500000     -1.921303000
C        1.854961000     -0.731364000     -3.793313000
C        2.315332000     -0.083634000     -2.672884000
C        1.847087000     -0.314436000     -1.355361000
C        0.881576000     -1.294828000     -1.276450000
F        2.375273000     -0.413066000     -4.991370000
F        3.275507000      0.838652000     -2.866828000
F        0.365006000     -1.619899000     -0.061128000
C        2.444094000      0.005281000      2.584528000
C        1.857748000      0.320678000      1.373027000
C        0.497192000      0.677092000      1.489973000
C       -0.231000000      0.652238000      2.650424000
F        3.755878000     -0.288163000      2.628001000
F       -0.173901000      1.069286000      0.379355000
F       -1.553906000      0.971382000      2.595457000
C        4.246725000     -1.571490000      0.180277000
C        4.108239000     -0.239033000     -0.157037000
C        5.287924000      0.352857000     -0.659486000
C        6.492140000     -0.307977000     -0.770722000
F        3.147990000     -2.224599000      0.631472000
F        5.280014000      1.633180000     -1.075069000
F        7.552228000      0.360359000     -1.259300000
C        2.572795000      5.022265000     -0.233660000
C        1.695661000      4.283252000     -1.101849000
C        0.795515000      5.014713000     -1.922160000
C        0.768151000      6.388729000     -1.903934000
C        1.638674000      7.108473000     -1.061230000
C        2.518260000      6.439628000     -0.244051000
F       -0.073730000      4.390602000     -2.738699000
F       -0.090139000      7.066605000     -2.680253000
F        1.586345000      8.446549000     -1.067216000
F        3.323090000      7.162994000      0.547802000
C        0.843593000     -1.714075000     -3.695470000
C        0.333209000     -2.006882000     -2.381633000
C       -0.693638000     -2.982670000     -2.281318000
C       -1.202038000     -3.616148000     -3.389136000
C       -0.693652000     -3.328047000     -4.670398000
C        0.307897000     -2.398439000     -4.816979000
F       -1.243475000     -3.311562000     -1.092044000
F       -2.197032000     -4.509573000     -3.267800000
F       -1.207996000     -3.962937000     -5.731802000
F        0.761242000     -2.148247000     -6.053453000
C        0.364610000      0.281911000      3.874139000
C        1.766358000     -0.040371000      3.839787000
C        2.394498000     -0.399176000      5.064208000
C        1.686338000     -0.442868000      6.243553000
C        0.312226000     -0.131929000      6.265510000
C       -0.332309000      0.222134000      5.105551000
F        3.693976000     -0.712134000      5.116966000
F        2.286687000     -0.785553000      7.389895000
F       -0.348895000     -0.189334000      7.427885000
F       -1.646539000      0.507920000      5.162927000
C        6.620465000     -1.662206000     -0.393177000
C        5.444120000     -2.326545000      0.103366000
C        5.551630000     -3.692835000      0.481226000
C        6.744320000     -4.366801000      0.378612000
C        7.895176000     -3.711537000     -0.107258000
C        7.834577000     -2.391973000     -0.482912000
F        4.492196000     -4.368487000      0.951589000
F        6.838280000     -5.654919000      0.737405000
F        9.041602000     -4.398343000     -0.193430000
F        8.953946000     -1.809288000     -0.938244000
C       -9.048907000     -1.990573000      1.568301000
C       -9.479287000     -0.671224000      1.895756000
C       -8.571727000      0.340200000      2.112276000
C       -7.710838000     -2.314294000      1.494776000
C       -6.731133000     -1.306079000      1.750003000
C       -7.179799000      0.051719000      2.012481000
C       -6.010367000      0.864254000      2.161495000
C       -4.883573000      0.013923000      2.072203000
C       -5.280220000     -1.337025000      1.789844000
C       -2.253758000      1.083049000     -1.948472000
C       -3.049053000      1.406618000     -3.078215000
C       -4.203657000      0.708314000     -3.366786000
C       -2.583442000      0.030482000     -1.111857000
C       -3.729318000     -0.758757000     -1.409451000
C       -4.574535000     -0.375499000     -2.526089000
C       -5.689363000     -1.281463000     -2.545302000
C       -5.487213000     -2.229305000     -1.516248000
C       -4.304885000     -1.926432000     -0.761055000
C       -4.632035000     -4.373903000      1.107233000
Si      -4.066947000     -2.581187000      1.008098000
C       -2.373082000     -2.349184000      1.770617000
C       -7.813630000      1.029735000     -1.276079000
C       -7.052179000      2.185691000     -1.298120000
C       -7.254713000      3.345099000     -0.362258000
H       -9.795755000     -2.762319000      1.406303000
H      -10.543145000     -0.471653000      1.985490000
H       -8.903171000      1.339424000      2.381960000
H       -7.403153000     -3.337008000      1.301681000
H       -5.987470000      1.920774000      2.395796000
H       -3.857526000      0.352816000      2.169171000
H       -1.349458000      1.650552000     -1.759659000
H       -2.733292000      2.221007000     -3.723643000
H       -4.803451000      0.951210000     -4.240295000
H       -1.928894000     -0.232249000     -0.291074000
H       -6.477500000     -1.306102000     -3.288200000
H       -6.164564000     -3.049293000     -1.302830000
H       -5.568688000     -4.576888000      0.577329000
H       -4.760850000     -4.681890000      2.151469000
H       -3.861096000     -5.015393000      0.663978000
H       -1.583534000     -2.750667000      1.131638000
H       -2.342080000     -2.878860000      2.731005000
H       -2.138766000     -1.300662000      1.971452000
H       -8.579425000      0.898645000     -0.511416000
H       -7.923602000      0.444384000     -2.184896000
H       -6.484611000      2.407003000     -2.199392000
H       -5.341390000      1.684501000     -0.566376000
H       -6.324546000      3.883784000     -0.167199000
H       -7.951621000      4.044040000     -0.845833000
H       -7.699870000      3.034619000      0.586667000


101
[{SBIZrPr.DP-}..C2H4(outersphere)]
B        2.812900000      0.070409000     -0.078768000
C        6.410763000     -1.453594000      0.481660000
C        5.248705000     -0.693002000      0.549209000
C        4.179127000     -0.811673000     -0.344464000
C        4.347605000     -1.802888000     -1.311517000
F        7.402964000     -1.277382000      1.367992000
F        5.177145000      0.207940000      1.553123000
F        3.378199000     -2.067144000     -2.218194000
C        1.107475000     -2.586982000      2.316870000
C        1.678846000     -1.919648000      1.240510000
C        2.186741000     -0.618550000      1.295942000
C        2.162870000     -0.059002000      2.575338000
F        0.555577000     -3.810589000      2.159513000
F        1.667321000     -2.582230000      0.058075000
F        2.649737000      1.174284000      2.813271000
C        2.147721000      0.415786000     -2.639395000
C        1.731555000      0.035296000     -1.354384000
C        0.357545000     -0.157103000     -1.256575000
C       -0.506173000      0.012593000     -2.327255000
F        3.444547000      0.671100000     -2.863449000
F       -0.259450000     -0.505851000     -0.100442000
F       -1.879755000     -0.196408000     -2.134294000
C        2.003548000      2.533352000      0.448202000
C        3.056340000      1.707230000      0.048303000
C        4.199452000      2.408262000     -0.346660000
C        4.303219000      3.801179000     -0.307344000
F        0.816041000      1.974951000      0.818793000
F        5.287100000      1.767234000     -0.811414000
F        5.434835000      4.407721000     -0.693842000
C        6.535912000     -2.415205000     -0.517307000
C        5.493871000     -2.591013000     -1.418868000
F        5.591604000     -3.523849000     -2.380688000
F        7.643755000     -3.164234000     -0.603789000
C        1.060628000     -1.964778000      3.560293000
C        1.610148000     -0.695810000      3.688787000
F        1.577979000     -0.071974000      4.878752000
F        0.484440000     -2.576331000      4.606282000
C       -0.067101000      0.377869000     -3.586033000
C        1.303127000      0.578885000     -3.738488000
F        1.787660000      0.940279000     -4.931551000
F       -0.922374000      0.532015000     -4.603273000
C        3.226488000      4.567148000      0.122887000
C        2.055008000      3.919267000      0.501035000
F        0.987562000      4.631037000      0.914465000
F        3.308912000      5.903248000      0.161897000
Zr      -3.663891000     -0.240314000     -0.659937000
C       -6.397835000      2.941836000      0.445994000
C       -5.422419000      3.797309000     -0.139907000
C       -4.085924000      3.461221000     -0.141447000
C       -6.043769000      1.756490000      1.053313000
C       -4.669182000      1.386750000      1.101899000
C       -3.689003000      2.244410000      0.466656000
C       -2.404231000      1.638160000      0.644639000
C       -2.582117000      0.501114000      1.464265000
C       -3.971640000      0.281160000      1.736920000
C       -1.232833000     -3.705277000     -0.605398000
C       -1.540159000     -3.718069000     -1.997736000
C       -2.743551000     -3.248454000     -2.470033000
C       -2.126643000     -3.222787000      0.323580000
C       -3.393824000     -2.735180000     -0.115896000
C       -3.695085000     -2.746757000     -1.536833000
C       -5.011007000     -2.212406000     -1.701599000
C       -5.516375000     -1.916393000     -0.418883000
C       -4.537148000     -2.197666000      0.594705000
C       -6.382391000     -1.377198000      2.951804000
Si      -4.610917000     -1.401581000      2.309610000
C       -3.464868000     -2.175489000      3.585624000
C       -1.252290000      3.190528000      4.641795000
C       -0.167175000      2.935029000      3.911203000
C       -5.003272000      0.818612000     -2.182384000
C       -4.507283000      0.660373000     -3.636604000
C       -5.454850000      1.313302000     -4.657522000
H       -7.440703000      3.245318000      0.430029000
H       -5.743889000      4.734836000     -0.584341000
H       -3.341928000      4.119940000     -0.580524000
H       -6.796249000      1.138457000      1.532847000
H       -1.450525000      2.052294000      0.343459000
H       -1.773827000     -0.134924000      1.803257000
H       -0.271099000     -4.074536000     -0.270858000
H       -0.805710000     -4.115950000     -2.691978000
H       -2.980978000     -3.273834000     -3.529964000
H       -1.874997000     -3.247919000      1.377980000
H       -5.540801000     -2.098306000     -2.637739000
H       -6.495316000     -1.488496000     -0.232150000
H       -6.660993000     -2.378161000      3.302729000
H       -7.115220000     -1.082099000      2.193342000
H       -6.479926000     -0.688902000      3.799613000
H       -3.617616000     -1.688366000      4.556347000
H       -2.401102000     -2.083939000      3.344180000
H       -3.688187000     -3.241614000      3.711514000
H       -1.961966000      3.967391000      4.364995000
H       -1.471131000      2.642291000      5.555649000
H        0.548257000      2.168978000      4.196816000
H        0.056724000      3.488673000      3.003586000
H       -5.058055000      1.885050000     -1.938235000
H       -6.028624000      0.432250000     -2.103587000
H       -4.390026000     -0.400603000     -3.900920000
H       -3.510813000      1.106747000     -3.753927000
H       -5.076230000      1.199781000     -5.680639000
H       -6.452409000      0.859634000     -4.613107000
H       -5.568130000      2.384886000     -4.456041000

101
12a [C2H4.{SBIZrPr.DP}]
B        3.011038000     -0.023892000     -0.110797000
C        0.934613000      2.994426000      1.570245000
C        1.541389000      1.751476000      1.368037000
C        2.140390000      1.367579000      0.166456000
C        2.112592000      2.361352000     -0.820630000
F        0.311584000      3.268976000      2.733942000
F        1.475625000      0.912906000      2.425559000
F        2.675157000      2.123626000     -2.022499000
C        6.611780000      1.402495000     -1.176182000
C        5.356460000      0.794428000     -1.232659000
C        4.556087000      0.570071000     -0.110734000
C        5.102566000      1.048001000      1.085210000
F        7.333197000      1.579350000     -2.295272000
F        4.948337000      0.435504000     -2.468228000
F        4.398325000      0.925431000      2.234422000
C        1.390275000     -0.652780000     -2.217936000
C        2.582665000     -0.804235000     -1.514528000
C        3.392053000     -1.836306000     -2.007535000
C        3.081026000     -2.620104000     -3.115148000
F        0.452554000      0.265733000     -1.840599000
F        4.552123000     -2.124939000     -1.387567000
F        3.914549000     -3.584421000     -3.531192000
C        3.746142000     -1.978383000      1.647099000
C        2.753377000     -1.220538000      1.016151000
C        1.459054000     -1.660698000      1.297081000
C        1.141884000     -2.709070000      2.150035000
F        5.051353000     -1.728820000      1.446259000
F        0.388944000     -1.047108000      0.701909000
F       -0.145268000     -3.058059000      2.375679000
C        0.928532000      3.936551000      0.551481000
C        1.525990000      3.614072000     -0.662747000
F        1.521314000      4.506548000     -1.666506000
F        0.319980000      5.121923000      0.722070000
C        7.113988000      1.837126000      0.043545000
C        6.346951000      1.658501000      1.191010000
F        6.809482000      2.081993000      2.378927000
F        8.316302000      2.426066000      0.115010000
C        1.881153000     -2.408341000     -3.789109000
C        1.030901000     -1.412675000     -3.329397000
F       -0.155232000     -1.198504000     -3.943400000
F        1.550000000     -3.154336000     -4.851795000
C        2.166428000     -3.412182000      2.773484000
C        3.479219000     -3.041862000      2.513488000
F        4.484206000     -3.715669000      3.090732000
F        1.887741000     -4.430982000      3.598771000
Zr      -3.759183000      0.155152000      0.289085000
C       -3.799093000     -4.191940000      0.801619000
C       -2.425390000     -4.078855000      0.449308000
C       -1.984122000     -3.079161000     -0.389546000
C       -4.744137000     -3.308892000      0.323321000
C       -4.331798000     -2.271027000     -0.555837000
C       -2.932258000     -2.161531000     -0.906864000
C       -2.797818000     -1.067764000     -1.822195000
C       -4.091827000     -0.559553000     -2.074291000
C       -5.067822000     -1.242511000     -1.272921000
C       -4.906515000      4.116790000     -1.281321000
C       -4.226026000      4.592363000     -0.121456000
C       -4.159547000      3.835858000      1.027573000
C       -5.525469000      2.885851000     -1.296091000
C       -5.513055000      2.084271000     -0.115942000
C       -4.808570000      2.569886000      1.054119000
C       -5.000774000      1.612105000      2.099411000
C       -5.859460000      0.608345000      1.604932000
C       -6.167221000      0.836130000      0.221297000
C       -7.955773000     -1.683389000     -0.047661000
Si      -6.778073000     -0.519015000     -0.944899000
C       -7.575583000      0.115099000     -2.529649000
C       -1.948752000      2.020750000     -1.075144000
C       -1.572572000      1.623120000      0.158366000
C       -3.117361000     -0.933167000      2.181612000
C       -2.101832000     -0.132930000      3.029915000
C       -1.817920000     -0.812665000      4.382011000
H       -4.107148000     -5.001407000      1.457287000
H       -1.714684000     -4.788943000      0.859040000
H       -0.936297000     -2.987512000     -0.654026000
H       -5.790748000     -3.429243000      0.582816000
H       -1.881640000     -0.781665000     -2.321368000
H       -4.309986000      0.254215000     -2.757559000
H       -4.946060000      4.748710000     -2.163901000
H       -3.760631000      5.573335000     -0.147918000
H       -3.656692000      4.211439000      1.914659000
H       -6.068294000      2.556773000     -2.176339000
H       -4.628017000      1.688960000      3.112133000
H       -6.200679000     -0.243095000      2.182372000
H       -8.123883000     -2.596379000     -0.630880000
H       -8.927408000     -1.192787000      0.086377000
H       -7.599299000     -1.979722000      0.944362000
H       -8.416167000      0.783365000     -2.308374000
H       -7.966922000     -0.732285000     -3.105569000
H       -6.878637000      0.652914000     -3.180809000
H       -1.577482000      1.512956000     -1.958379000
H       -2.577382000      2.893264000     -1.224823000
H       -1.828762000      2.207250000      1.039521000
H       -0.869738000      0.802370000      0.284813000
H       -2.670358000     -1.896020000      1.914337000
H       -4.003928000     -1.158040000      2.790697000
H       -2.453138000      0.890964000      3.225137000
H       -1.150546000     -0.038058000      2.496085000
H       -2.734924000     -0.911259000      4.975873000
H       -1.402714000     -1.812899000      4.224835000
H       -1.094062000     -0.231118000      4.965081000


125
12b [C2H4.{SBIZrPr.DN-}]
B        2.325492000     -0.172925000      0.381184000
C        0.674594000      2.574929000     -2.059281000
C        0.909822000      1.419517000     -1.352908000
C        2.063205000      1.159357000     -0.588857000
C        2.956179000      2.217881000     -0.585080000
F       -0.497360000      2.684366000     -2.738394000
F       -0.093771000      0.500604000     -1.426663000
F        4.074542000      2.091974000      0.156717000
C        2.843803000      1.474970000      4.010971000
C        3.082803000      0.852947000      2.803156000
C        2.067871000      0.486096000      1.888769000
C        0.801825000      0.848895000      2.298103000
F        3.888527000      1.773728000      4.799228000
F        4.370808000      0.607456000      2.520088000
F       -0.240086000      0.585902000      1.448309000
C        4.654875000     -0.717690000     -0.900041000
C        3.817222000     -0.860642000      0.186793000
C        4.258154000     -1.816597000      1.132338000
C        5.426290000     -2.531035000      1.034581000
F        4.311058000      0.133634000     -1.892049000
F        3.486747000     -2.058943000      2.213667000
F        5.739222000     -3.407121000      2.006287000
C        0.622668000     -2.227651000      0.946766000
C        1.323398000     -1.456019000      0.040329000
C        1.225483000     -1.917475000     -1.294571000
C        0.446016000     -2.973289000     -1.699591000
F        0.686714000     -1.929531000      2.261392000
F        1.916364000     -1.276389000     -2.256428000
F        0.410090000     -3.296135000     -3.011348000
C        1.600922000      3.634746000     -2.058709000
C        2.802245000      3.442465000     -1.289278000
C        3.757590000      4.496539000     -1.271498000
C        3.541426000      5.663461000     -1.965972000
C        2.358684000      5.844977000     -2.714393000
C        1.411554000      4.852481000     -2.759252000
F        4.896849000      4.386761000     -0.579904000
F        4.444319000      6.650135000     -1.944623000
F        2.179967000      6.994766000     -3.373722000
F        0.294212000      5.060154000     -3.480229000
C        1.533182000      1.799657000      4.422218000
C        0.458009000      1.467748000      3.523766000
C       -0.863603000      1.782233000      3.935328000
C       -1.125216000      2.388612000      5.137464000
C       -0.066791000      2.718305000      6.010189000
C        1.229558000      2.428750000      5.659041000
F       -1.934390000      1.488432000      3.151296000
F       -2.383786000      2.673799000      5.501404000
F       -0.351117000      3.309996000      7.175885000
F        2.204059000      2.755038000      6.516345000
C        6.287212000     -2.355334000     -0.073613000
C        5.884239000     -1.412975000     -1.083150000
C        6.736033000     -1.231149000     -2.206261000
C        7.912914000     -1.932026000     -2.329189000
C        8.302440000     -2.852994000     -1.336736000
C        7.507269000     -3.059402000     -0.235262000
F        6.426032000     -0.369441000     -3.185687000
F        8.708597000     -1.752112000     -3.391855000
F        9.453713000     -3.519314000     -1.486495000
F        7.915032000     -3.946429000      0.684999000
C       -0.346422000     -3.687135000     -0.774052000
C       -0.224079000     -3.324158000      0.611910000
C       -1.002226000     -4.043495000      1.559740000
C       -1.865161000     -5.040441000      1.167387000
C       -2.007206000     -5.365320000     -0.196347000
C       -1.262255000     -4.704187000     -1.141520000
F       -0.943975000     -3.762728000      2.869020000
F       -2.608930000     -5.696197000      2.068538000
F       -2.894053000     -6.303279000     -0.553269000
F       -1.473064000     -5.002033000     -2.439275000
Zr      -4.849931000      0.392110000     -0.464835000
C       -6.479372000     -3.448153000      0.808615000
C       -6.143892000     -2.999472000      2.117074000
C       -5.083558000     -2.144587000      2.326876000
C       -5.750564000     -3.058504000     -0.294363000
C       -4.637332000     -2.188569000     -0.119587000
C       -4.326099000     -1.709577000      1.209794000
C       -3.171236000     -0.870046000      1.103038000
C       -2.726450000     -0.923733000     -0.240978000
C       -3.628546000     -1.688413000     -1.040911000
C       -3.647699000      3.457449000     -3.402515000
C       -4.848847000      4.125763000     -3.010906000
C       -5.937503000      3.422928000     -2.548205000
C       -3.546389000      2.085176000     -3.373561000
C       -4.666779000      1.309577000     -2.945370000
C       -5.862076000      2.000961000     -2.489854000
C       -6.827921000      1.007326000     -2.153531000
C       -6.262714000     -0.253041000     -2.432617000
C       -4.911649000     -0.112663000     -2.910590000
C       -4.432949000     -3.103018000     -3.752245000
Si      -3.708532000     -1.572343000     -2.929865000
C       -2.049198000     -1.148776000     -3.697285000
C       -2.607768000      2.237437000      0.007281000
C       -3.759610000      2.926955000      0.149244000
C       -6.656304000      0.368812000      0.893369000
C       -5.994460000      1.046895000      2.100912000
C       -6.647362000      2.365872000      2.535039000
H       -7.310755000     -4.136320000      0.685753000
H       -6.722114000     -3.360785000      2.962495000
H       -4.806115000     -1.831728000      3.329216000
H       -5.989143000     -3.456483000     -1.275160000
H       -2.649577000     -0.390285000      1.920386000
H       -1.827683000     -0.443250000     -0.601546000
H       -2.796626000      4.045093000     -3.733848000
H       -4.895109000      5.208650000     -3.083727000
H       -6.853434000      3.932504000     -2.260665000
H       -2.633085000      1.600784000     -3.699195000
H       -7.838175000      1.190115000     -1.812232000
H       -6.781622000     -1.195316000     -2.299921000
H       -5.468489000     -3.315136000     -3.467115000
H       -3.822495000     -3.979736000     -3.503833000
H       -4.411711000     -2.981081000     -4.841933000
H       -2.193877000     -0.823316000     -4.734993000
H       -1.405789000     -2.034075000     -3.717258000
H       -1.497560000     -0.365267000     -3.170271000
H       -2.070693000      1.841223000      0.860695000
H       -2.134322000      2.134062000     -0.964293000
H       -4.226510000      3.429233000     -0.692308000
H       -4.171574000      3.132820000      1.133678000
H       -7.064347000     -0.617305000      1.128493000
H       -7.458493000      0.989164000      0.482952000
H       -4.912014000      1.258700000      1.912230000
H       -5.948836000      0.347462000      2.942981000
H       -6.680278000      3.087930000      1.709205000
H       -7.679707000      2.189879000      2.856012000
H       -6.107020000      2.828795000      3.368651000



101
13a[{SBIZrPr]+…CH2CH2}{Dp}]‡ 
B        3.252100000     -0.056218000      0.068800000
C        1.434349000      3.381911000     -0.952327000
C        1.842692000      2.267319000     -0.219080000
C        2.551727000      1.197419000     -0.767699000
C        2.827408000      1.345613000     -2.133277000
F        0.752709000      4.383218000     -0.350825000
F        1.481993000      2.287050000      1.088180000
F        3.533637000      0.394761000     -2.777168000
C        7.149354000      0.492298000     -0.715778000
C        5.857814000     -0.037208000     -0.713558000
C        4.831268000      0.435920000      0.106658000
C        5.195057000      1.521824000      0.909384000
F        8.093335000     -0.017629000     -1.524044000
F        5.652737000     -1.055105000     -1.575144000
F        4.271227000      2.092226000      1.717720000
C        1.993294000     -1.885632000     -1.515283000
C        3.016185000     -1.544846000     -0.630329000
C        3.777015000     -2.640482000     -0.202376000
C        3.580526000     -3.950965000     -0.626797000
F        1.120563000     -0.951064000     -1.988056000
F        4.764091000     -2.457136000      0.696653000
F        4.356612000     -4.946193000     -0.171674000
C        3.322550000     -0.621745000      2.735493000
C        2.597965000     -0.328791000      1.575506000
C        1.218419000     -0.481011000      1.723583000
C        0.592068000     -0.884369000      2.894569000
F        4.664046000     -0.556853000      2.756976000
F        0.404102000     -0.238195000      0.653848000
F       -0.758046000     -1.032414000      2.953393000
C        1.716032000      3.466673000     -2.308208000
C        2.423634000      2.429548000     -2.907152000
F        2.711992000      2.488474000     -4.216950000
F        1.311551000      4.526780000     -3.024923000
C        7.459510000      1.558701000      0.118347000
C        6.467227000      2.081833000      0.941827000
F        6.744374000      3.120050000      1.748482000
F        8.694507000      2.081235000      0.126595000
C        2.549234000     -4.230966000     -1.516897000
C        1.753731000     -3.185448000     -1.963124000
F        0.720455000     -3.444289000     -2.793924000
F        2.316545000     -5.487015000     -1.926030000
C        1.354481000     -1.147871000      4.026764000
C        2.733582000     -1.012300000      3.941571000
F        3.491215000     -1.269167000      5.017199000
F        0.765940000     -1.533082000      5.167917000
Zr      -4.184489000      0.145246000     -0.341896000
C       -3.698327000      4.440460000     -0.288915000
C       -2.344874000      4.139435000      0.041821000
C       -2.013722000      2.998884000      0.740527000
C       -4.735381000      3.617110000      0.092118000
C       -4.443786000      2.442182000      0.848216000
C       -3.058990000      2.123947000      1.142722000
C       -3.046689000      0.901873000      1.882592000
C       -4.390343000      0.523867000      2.107034000
C       -5.291438000      1.440941000      1.463229000
C       -5.991979000     -3.790278000      0.106260000
C       -5.383266000     -4.045577000     -1.158764000
C       -5.181652000     -3.035780000     -2.069319000
C       -6.416841000     -2.530564000      0.458616000
C       -6.251272000     -1.454007000     -0.466676000
C       -5.601385000     -1.715574000     -1.737946000
C       -5.593016000     -0.491263000     -2.473203000
C       -6.274513000      0.477953000     -1.700788000
C       -6.678073000     -0.071006000     -0.437667000
C       -8.153828000      2.474985000      0.565536000
Si      -7.082781000      1.007144000      1.062258000
C       -7.885357000      0.082782000      2.493743000
C       -2.494126000     -1.450570000     -0.272153000
C       -2.021672000      0.146662000     -1.877511000
C       -2.872614000      1.246975000     -2.018515000
H       -3.913136000      5.352698000     -0.838273000
H       -1.558450000      4.819298000     -0.264778000
H       -0.979982000      2.781130000      0.992453000
H       -5.762305000      3.889114000     -0.129708000
H       -2.169313000      0.380108000      2.235845000
H       -4.693203000     -0.350506000      2.674232000
H       -6.141012000     -4.618182000      0.793341000
H       -5.086713000     -5.060862000     -1.404670000
H       -4.740436000     -3.238871000     -3.040977000
H       -6.918460000     -2.365457000      1.406243000
H       -5.217879000     -0.356362000     -3.480072000
H       -6.441014000      1.503970000     -2.011982000
H       -8.144614000      3.247738000      1.343157000
H       -9.191666000      2.143864000      0.439078000
H       -7.844596000      2.941457000     -0.375536000
H       -7.248302000     -0.696819000      2.923972000
H       -8.828259000     -0.383335000      2.184382000
H       -8.114832000      0.792043000      3.298336000
H       -3.445461000     -1.811627000      0.242543000
H       -1.813554000     -1.130191000      0.516320000
H       -1.096701000      0.210609000     -1.314848000
H       -2.054634000     -0.651212000     -2.609021000
H       -3.511971000      1.296140000     -2.895829000
H       -2.580652000      2.200724000     -1.588503000
C       -1.883895000     -2.612469000     -1.041230000
H       -2.541313000     -2.924930000     -1.860181000
H       -0.952622000     -2.265184000     -1.495270000
C       -1.562609000     -3.823258000     -0.150893000
H       -2.470979000     -4.258576000      0.282427000
H       -0.895740000     -3.541235000      0.671418000
H       -1.059295000     -4.595996000     -0.741816000


125
13b [{SBIZrPr]+…CH2CH2}{DN}]‡
Zr      -4.552541000     -0.271838000     -0.938611000
B        2.327913000      0.077712000      0.358559000
C        0.508632000     -2.335778000     -2.308778000
C        0.870420000     -1.227581000     -1.578530000
C        1.883565000     -1.212839000     -0.598601000
C        2.462495000     -2.454172000     -0.397346000
F       -0.489548000     -2.205257000     -3.225573000
F        0.158713000     -0.104479000     -1.861043000
F        3.424839000     -2.551712000      0.541750000
C        2.036965000     -1.323468000      4.120696000
C        2.545630000     -0.888457000      2.914152000
C        1.753064000     -0.388809000      1.853439000
C        0.401089000     -0.419239000      2.121738000
F        2.890061000     -1.778235000      5.052391000
F        3.877789000     -0.972767000      2.785551000
F       -0.453119000     -0.020919000      1.129767000
C        1.121050000      2.517479000      0.588227000
C        1.729337000      1.537176000     -0.170664000
C        1.983928000      1.929872000     -1.508012000
C        1.632179000      3.141442000     -2.050899000
F        0.870638000      2.286072000      1.895775000
F        2.606526000      1.062150000     -2.331454000
F        1.916264000      3.384449000     -3.344203000
C        4.877545000     -0.056428000     -0.582028000
C        3.957186000      0.381580000      0.347550000
C        4.481813000      1.300402000      1.287570000
C        5.787989000      1.720395000      1.325998000
F        4.481217000     -0.904642000     -1.557230000
F        3.652512000      1.811748000      2.222878000
F        6.165346000      2.594282000      2.276622000
C        1.107590000     -3.591281000     -2.091680000
C        2.141821000     -3.650173000     -1.092986000
C        2.770589000     -4.904022000     -0.854948000
C        2.401075000     -6.028635000     -1.554461000
C        1.378975000     -5.964837000     -2.525360000
C        0.749035000     -4.773656000     -2.786757000
F        3.740066000     -5.030812000      0.057408000
F        2.995077000     -7.205157000     -1.324235000
F        1.034982000     -7.080567000     -3.178222000
F       -0.230432000     -4.755424000     -3.711721000
C        0.651279000     -1.296545000      4.385143000
C       -0.209967000     -0.817340000      3.335439000
C       -1.603834000     -0.763834000      3.600734000
C       -2.126764000     -1.172988000      4.800669000
C       -1.281694000     -1.657764000      5.820175000
C        0.075781000     -1.714112000      5.615110000
F       -2.479521000     -0.302921000      2.674950000
F       -3.454118000     -1.118123000      5.025297000
F       -1.824758000     -2.052083000      6.978077000
F        0.845735000     -2.173112000      6.608973000
C        0.978652000      4.120860000     -1.268287000
C        0.711461000      3.795133000      0.107077000
C        0.045985000      4.765706000      0.904569000
C       -0.328743000      5.982256000      0.383711000
C       -0.059659000      6.296516000     -0.963014000
C        0.578291000      5.385360000     -1.769792000
F       -0.255383000      4.528287000      2.190094000
F       -0.963292000      6.885494000      1.143934000
F       -0.441785000      7.487822000     -1.439994000
F        0.808294000      5.720772000     -3.048670000
C        6.724784000      1.245891000      0.378763000
C        6.250369000      0.321863000     -0.616379000
C        7.179699000     -0.159785000     -1.577789000
C        8.494864000      0.242123000     -1.561796000
C        8.953269000      1.147281000     -0.584426000
C        8.087450000      1.637285000      0.363448000
F        6.811335000     -1.024891000     -2.533820000
F        9.362380000     -0.219623000     -2.472516000
F       10.239581000      1.518103000     -0.596635000
F        8.565139000      2.497131000      1.275997000
C       -5.403054000     -2.426820000      2.719125000
C       -5.608356000     -3.532830000      1.844831000
C       -6.063008000     -3.352482000      0.556547000
C       -5.669260000     -1.135910000      2.318734000
C       -6.171651000     -0.904213000      1.004584000
C       -6.343577000     -2.033753000      0.109586000
C       -6.839031000     -1.527072000     -1.132029000
C       -7.041257000     -0.134130000     -0.975145000
C       -6.610310000      0.300408000      0.322718000
C       -4.758265000      2.580915000     -4.102170000
C       -3.441247000      2.111982000     -4.392485000
C       -2.609062000      1.661996000     -3.394436000
C       -5.247502000      2.609467000     -2.815779000
C       -4.413164000      2.165610000     -1.743103000
C       -3.084857000      1.670126000     -2.052511000
C       -2.461813000      1.302952000     -0.821211000
C       -3.357484000      1.619200000      0.222919000
C       -4.591700000      2.133325000     -0.303715000
C       -5.877122000      2.482701000      2.499031000
Si      -6.201037000      2.116008000      0.682242000
C       -7.545462000      3.250728000      0.008457000
C       -4.117489000     -1.345612000     -2.973217000
C       -3.029129000     -1.843524000     -0.030378000
C       -3.063263000     -2.425511000     -1.307481000
H       -5.025832000     -2.602625000      3.720946000
H       -5.405048000     -4.535835000      2.208924000
H       -6.233449000     -4.201045000     -0.100581000
H       -5.517735000     -0.312701000      3.007627000
H       -7.113984000     -2.117612000     -1.996806000
H       -7.443479000      0.516779000     -1.744153000
H       -5.376363000      2.945654000     -4.917732000
H       -3.089985000      2.133740000     -5.419988000
H       -1.597704000      1.325206000     -3.603981000
H       -6.234550000      3.013056000     -2.612721000
H       -1.456951000      0.926382000     -0.706493000
H       -3.142201000      1.450871000      1.271316000
H       -5.690209000      3.555592000      2.627850000
H       -5.006901000      1.951930000      2.898606000
H       -6.745596000      2.221221000      3.114985000
H       -7.887920000      2.973720000     -0.994143000
H       -7.193126000      4.288182000     -0.031727000
H       -8.419184000      3.221376000      0.670667000
H       -3.229271000     -0.909772000     -3.434709000
H       -4.910697000     -0.530967000     -3.035198000
H       -2.142611000     -1.299258000      0.276135000
H       -3.596249000     -2.318141000      0.766221000
H       -3.703578000     -3.285201000     -1.479400000
H       -2.204475000     -2.339917000     -1.959701000
C       -4.628345000     -2.545678000     -3.780380000
H       -5.189244000     -3.234826000     -3.134671000
H       -5.353805000     -2.182320000     -4.522513000
C       -3.523792000     -3.308879000     -4.525867000
H       -2.762017000     -3.719102000     -3.856962000
H       -3.011491000     -2.651127000     -5.237076000
H       -3.954545000     -4.141972000     -5.091617000


101
14a SBIZr-Pe-DP-
Hf       2.621168000     -0.378609000     -0.038432000
C        2.556150000     -4.480872000     -1.608849000
C        1.460588000     -3.950842000     -2.351723000
C        1.404143000     -2.619941000     -2.694620000
C        3.591264000     -3.680401000     -1.185066000
C        3.583014000     -2.296351000     -1.528712000
C        2.480406000     -1.772524000     -2.305954000
C        2.759082000     -0.394325000     -2.578846000
C        4.034373000     -0.103014000     -2.037523000
C        4.555328000     -1.235741000     -1.330212000
C        4.108487000      2.967645000      2.458128000
C        2.864870000      2.787771000      3.129177000
C        2.252347000      1.556170000      3.186123000
C        4.745734000      1.920392000      1.831079000
C        4.152750000      0.627198000      1.875075000
C        2.892419000      0.453812000      2.564023000
C        2.544775000     -0.932723000      2.484135000
C        3.606795000     -1.606904000      1.837702000
C        4.599063000     -0.666919000      1.390877000
C        7.093783000      0.247749000     -0.333003000
Si       5.846285000     -1.112628000      0.044079000
C        6.743589000     -2.724836000      0.428214000
C        2.171609000      1.777318000     -0.364681000
C        2.969201000      2.805163000     -1.184676000
C        2.434569000      4.243778000     -1.082179000
C        3.208483000      5.240682000     -1.955356000
C        2.679793000      6.674559000     -1.840304000
B       -2.693180000     -0.035463000      0.113066000
C       -1.964380000      1.684229000      3.605520000
C       -1.873973000      1.141697000      2.330447000
C       -2.958684000      0.669364000      1.588251000
C       -4.180091000      0.741129000      2.264648000
F       -0.866663000      2.122475000      4.256761000
F       -0.618679000      1.069486000      1.801061000
F       -5.313913000      0.274617000      1.712770000
C       -6.065327000      0.631025000     -1.850840000
C       -4.950280000      0.728444000     -1.025386000
C       -4.053415000     -0.318580000     -0.786001000
C       -4.342828000     -1.487606000     -1.492482000
F       -6.887145000      1.677397000     -2.022586000
F       -4.744522000      1.928250000     -0.440149000
F       -3.540850000     -2.574506000     -1.404776000
C       -2.689019000     -2.429594000      1.234502000
C       -1.924300000     -1.446510000      0.579270000
C       -0.582604000     -1.779340000      0.542941000
C       -0.018833000     -2.957655000      1.014633000
F       -4.006056000     -2.237046000      1.400138000
F        0.383987000     -0.898276000     -0.029507000
F        1.306973000     -3.181540000      0.883618000
C       -1.265003000      0.345145000     -2.083203000
C       -1.813290000      0.906193000     -0.927002000
C       -1.718199000      2.300985000     -0.874468000
C       -1.116593000      3.069982000     -1.872528000
F       -1.323911000     -0.997671000     -2.270125000
F       -2.207884000      2.996897000      0.166375000
F       -1.031492000      4.403960000     -1.745504000
C       -3.207994000      1.757246000      4.224691000
C       -4.321956000      1.279788000      3.545716000
F       -5.526098000      1.326776000      4.132083000
F       -3.323952000      2.269910000      5.455963000
C       -6.319410000     -0.566835000     -2.512377000
C       -5.447781000     -1.633139000     -2.331498000
F       -5.668165000     -2.793140000     -2.971069000
F       -7.383719000     -0.686591000     -3.316713000
C       -0.826756000     -3.901739000      1.626421000
C       -2.187097000     -3.624858000      1.739640000
F       -2.993257000     -4.507630000      2.335737000
F       -0.307613000     -5.039779000      2.097731000
C       -0.552184000      2.452802000     -2.981226000
C       -0.632471000      1.069041000     -3.086562000
F       -0.056362000      0.438015000     -4.132494000
F        0.091366000      3.171498000     -3.911381000
H        2.568917000     -5.542049000     -1.376918000
H        0.663534000     -4.619630000     -2.663772000
H        0.576578000     -2.216082000     -3.266971000
H        4.427400000     -4.105901000     -0.639644000
H        2.147741000      0.265626000     -3.178557000
H        4.565087000      3.953416000      2.453082000
H        2.397686000      3.641287000      3.611741000
H        1.304205000      1.429549000      3.695305000
H        5.704883000      2.069208000      1.346651000
H        1.677181000     -1.393485000      2.939844000
H        6.625805000      1.183359000     -0.656390000
H        7.712300000      0.466667000      0.545381000
H        7.764675000     -0.079486000     -1.136462000
H        7.231816000     -3.128341000     -0.466752000
H        7.521692000     -2.540402000      1.178921000
H        6.082362000     -3.498996000      0.830937000
H        3.641998000     -2.675811000      1.667861000
H        4.521097000      0.861406000     -2.103471000
H        4.018623000      2.810046000     -0.853953000
H        2.978972000      2.512698000     -2.244002000
H        1.375315000      4.268270000     -1.364053000
H        2.477514000      4.564891000     -0.031323000
H        1.952911000      2.205652000      0.621941000
H        1.184548000      1.636269000     -0.848686000
H        4.273970000      5.218365000     -1.681839000
H        3.155611000      4.916594000     -3.004602000
H        1.625751000      6.729861000     -2.137487000
H        2.751681000      7.042145000     -0.809142000
H        3.244666000      7.362517000     -2.479937000


125
14b SBIZr-Pe-DN-
Zr      -3.727628000      0.048533000      0.213806000
C       -4.146889000      4.406752000     -0.102975000
C       -2.950898000      4.276631000     -0.869180000
C       -2.672758000      3.128753000     -1.574690000
C       -5.074183000      3.392460000     -0.040781000
C       -4.844008000      2.194800000     -0.779403000
C       -3.624008000      2.070897000     -1.550989000
C       -3.677549000      0.825894000     -2.253581000
C       -4.928692000      0.233706000     -1.970950000
C       -5.660443000      1.019044000     -1.019357000
C       -4.834255000     -4.081851000      1.303064000
C       -3.701122000     -3.966049000      2.159063000
C       -3.335123000     -2.751066000      2.694811000
C       -5.597686000     -2.986639000      0.962416000
C       -5.252381000     -1.711625000      1.492266000
C       -4.111008000     -1.607719000      2.376710000
C       -4.009757000     -0.243140000      2.792948000
C       -5.097577000      0.461542000      2.234709000
C       -5.865700000     -0.399392000      1.374963000
C       -8.021912000     -0.988903000     -0.865047000
Si      -7.032401000      0.311841000      0.071204000
C       -8.190079000      1.604220000      0.806813000
C       -2.953204000     -1.831000000     -0.760858000
C       -3.483168000     -2.621230000     -1.963013000
C       -2.591732000     -3.812745000     -2.351372000
C       -3.081685000     -4.576938000     -3.589117000
C       -2.173154000     -5.755731000     -3.956802000
B        1.692799000      0.212908000      0.271857000
C       -1.350790000      2.464071000      1.666194000
C       -0.610680000      1.427265000      1.167549000
C        0.771833000      1.427727000      0.950812000
C        1.339062000      2.659732000      1.246336000
F       -2.700674000      2.276160000      1.762894000
F       -1.391182000      0.302171000      0.852041000
F        2.651787000      2.813872000      1.006673000
C        4.566883000     -0.007113000      3.066691000
C        3.403659000      0.316950000      2.404446000
C        3.125421000     -0.044579000      1.066640000
C        4.114282000     -0.811009000      0.478755000
F        4.717971000      0.401087000      4.339254000
F        2.500232000      1.018231000      3.122803000
F        3.900498000     -1.257917000     -0.779622000
C        2.941797000      1.393641000     -1.840675000
C        1.836850000      0.781794000     -1.280050000
C        0.691944000      0.835845000     -2.104783000
C        0.629870000      1.411354000     -3.346311000
F        4.081402000      1.476174000     -1.129861000
F       -0.478523000      0.320476000     -1.635279000
F       -0.561339000      1.437718000     -3.990110000
C        1.023789000     -2.275941000     -0.564856000
C        1.006209000     -1.291138000      0.403669000
C        0.554899000     -1.740437000      1.667139000
C        0.178376000     -3.028987000      1.951212000
F        1.421556000     -1.959052000     -1.814207000
F        0.482749000     -0.855546000      2.688599000
F       -0.234771000     -3.326640000      3.202790000
C       -0.753934000      3.686251000      2.018721000
C        0.664276000      3.784721000      1.792656000
C        1.306488000      5.010371000      2.125983000
C        0.594755000      6.065292000      2.647889000
C       -0.796434000      5.958335000      2.864016000
C       -1.454287000      4.792900000      2.558158000
F        2.619254000      5.174317000      1.946682000
F        1.203680000      7.211651000      2.960291000
F       -1.454575000      7.003286000      3.371460000
F       -2.778262000      4.717909000      2.779950000
C        5.581371000     -0.758678000      2.435147000
C        5.343919000     -1.182177000      1.080788000
C        6.349659000     -1.947358000      0.428931000
C        7.519418000     -2.275478000      1.071214000
C        7.747922000     -1.857084000      2.398853000
C        6.801825000     -1.116469000      3.064326000
F        6.191380000     -2.370484000     -0.832530000
F        8.462680000     -2.995445000      0.451334000
F        8.898623000     -2.193429000      2.992897000
F        7.059934000     -0.738683000      4.325103000
C        1.776987000      1.999177000     -3.924303000
C        2.982412000      1.983842000     -3.139001000
C        4.148376000      2.572988000     -3.699984000
C        4.126894000      3.142010000     -4.952831000
C        2.940802000      3.155327000     -5.713489000
C        1.791488000      2.596115000     -5.208953000
F        5.309122000      2.592360000     -3.034774000
F        5.230509000      3.691522000     -5.471685000
F        2.954730000      3.716301000     -6.926899000
F        0.680155000      2.625148000     -5.961280000
C        0.207181000     -4.028333000      0.953280000
C        0.659619000     -3.638231000     -0.355396000
C        0.705880000     -4.636259000     -1.365725000
C        0.343512000     -5.936830000     -1.104742000
C       -0.114200000     -6.308052000      0.175214000
C       -0.183700000     -5.371714000      1.177918000
F        1.068814000     -4.339212000     -2.621622000
F        0.376264000     -6.863031000     -2.070636000
F       -0.488489000     -7.573855000      0.389630000
F       -0.659205000     -5.756538000      2.377170000
H       -4.326112000      5.330955000      0.437516000
H       -2.257764000      5.112235000     -0.906851000
H       -1.783340000      3.035316000     -2.189696000
H       -5.993097000      3.522883000      0.521910000
H       -2.920332000      0.456638000     -2.932533000
H       -5.102679000     -5.061575000      0.917971000
H       -3.115253000     -4.849989000      2.392982000
H       -2.472911000     -2.669087000      3.347497000
H       -6.468587000     -3.099314000      0.325046000
H       -3.273908000      0.156568000      3.479872000
H       -7.392002000     -1.707938000     -1.399043000
H       -8.670544000     -1.551709000     -0.183326000
H       -8.666150000     -0.501837000     -1.606985000
H       -7.688083000      2.292897000      1.494308000
H       -8.663787000      2.200529000      0.017993000
H       -8.986527000      1.104831000      1.371844000
H       -5.295846000      1.514335000      2.400153000
H       -5.265954000     -0.709402000     -2.378728000
H       -4.494547000     -2.995306000     -1.745790000
H       -3.570201000     -1.966660000     -2.840381000
H       -1.572235000     -3.450098000     -2.539236000
H       -2.522414000     -4.502062000     -1.497839000
H       -2.757348000     -2.522320000      0.069786000
H       -1.978363000     -1.386081000     -1.036396000
H       -4.106053000     -4.939023000     -3.417240000
H       -3.142037000     -3.882881000     -4.439808000
H       -2.149738000     -6.505923000     -3.157662000
H       -2.515351000     -6.253544000     -4.871237000
H       -1.140939000     -5.424067000     -4.118623000


Optimzied geometried with Hf complexes



89
[{SBIHfMe+}{DP-}]
Hf      -2.823479000      0.149263000      0.596507000
B        2.398578000     -0.077511000     -0.080867000
C        2.177965000     -1.560618000      3.664271000
C        2.637734000     -1.133990000      2.416262000
C        1.822502000     -0.582517000      1.412031000
C        0.483781000     -0.585968000      1.780815000
F        3.030385000     -2.060984000      4.562514000
F        3.955782000     -1.285581000      2.235897000
F       -0.521466000     -0.136303000      0.861532000
C        2.089815000     -3.695267000     -1.675672000
C        2.487593000     -2.577761000     -0.948000000
C        1.910003000     -1.307949000     -1.074385000
C        0.864505000     -1.257370000     -1.991934000
F        2.684317000     -4.883388000     -1.494692000
F        3.490205000     -2.768789000     -0.068649000
F        0.162706000     -0.111541000     -2.192326000
C        4.920433000     -0.251281000     -1.090117000
C        4.036090000      0.177634000     -0.097626000
C        4.613915000      1.027113000      0.852007000
C        5.951786000      1.402614000      0.861607000
F        4.509256000     -1.041948000     -2.103085000
F        3.844753000      1.529703000      1.847550000
F        6.433853000      2.211921000      1.817828000
C        1.373327000      2.419039000      0.348298000
C        1.861809000      1.434342000     -0.512834000
C        2.112355000      1.896635000     -1.813058000
C        1.880611000      3.199295000     -2.244146000
F        1.063246000      2.139190000      1.637858000
F        2.626230000      1.054045000     -2.730307000
F        2.134455000      3.560154000     -3.509387000
C        0.828396000     -1.467802000      3.975906000
C       -0.029398000     -0.963009000      3.009585000
F       -1.348212000     -0.854760000      3.273967000
F        0.354734000     -1.863788000      5.161333000
C        1.038809000     -3.578556000     -2.580406000
C        0.420268000     -2.347326000     -2.735746000
F       -0.652936000     -2.227494000     -3.544729000
F        0.576697000     -4.657229000     -3.234059000
C        6.794115000      0.931298000     -0.141466000
C        6.271356000      0.099730000     -1.123296000
F        7.066330000     -0.355350000     -2.103824000
F        8.087524000      1.278395000     -0.160342000
C        1.385593000      4.137805000     -1.342178000
C        1.140241000      3.740530000     -0.035020000
F        0.636765000      4.626668000      0.848190000
F        1.147668000      5.397003000     -1.728092000
C       -1.751244000     -3.896719000     -0.697451000
C       -1.383234000     -4.039259000      0.674028000
C       -2.011823000     -3.319208000      1.661046000
C       -2.744398000     -3.029747000     -1.087930000
C       -3.451100000     -2.287500000     -0.093264000
C       -3.068308000     -2.432412000      1.298230000
C       -3.964855000     -1.636375000      2.075029000
C       -4.898713000     -1.053237000      1.189271000
C       -4.600972000     -1.415159000     -0.169541000
C       -5.036650000      3.969387000      0.688307000
C       -3.726638000      4.496824000      0.887583000
C       -2.614487000      3.867677000      0.378766000
C       -5.242698000      2.806635000     -0.017038000
C       -4.118987000      2.129739000     -0.574082000
C       -2.792050000      2.671231000     -0.367492000
C       -1.869682000      1.824774000     -1.061584000
C       -2.621589000      0.833234000     -1.739469000
C       -4.015273000      0.964905000     -1.426860000
C       -7.046514000      0.018520000     -1.444687000
Si      -5.234788000     -0.451367000     -1.662323000
C       -4.976012000     -1.306645000     -3.319846000
C       -3.115393000      1.374441000      2.436668000
H       -1.241466000     -4.494399000     -1.445733000
H       -0.596915000     -4.741354000      0.935639000
H       -1.747008000     -3.449291000      2.705547000
H       -3.020521000     -2.952917000     -2.133278000
H       -3.960635000     -1.538073000      3.151481000
H       -5.887599000      4.510273000      1.092964000
H       -3.612362000      5.422854000      1.443627000
H       -1.622763000      4.281520000      0.526983000
H       -6.248145000      2.436611000     -0.188203000
H       -0.801254000      1.962914000     -1.133989000
H       -7.341622000      0.794945000     -2.160284000
H       -7.677299000     -0.859521000     -1.628959000
H       -7.278754000      0.381575000     -0.438061000
H       -5.452526000     -2.293884000     -3.337657000
H       -5.431802000     -0.703865000     -4.114805000
H       -3.919517000     -1.435663000     -3.576547000
H       -3.292986000      0.774139000      3.333296000
H       -2.166322000      1.916692000      2.582685000
H       -3.899678000      2.135125000      2.373956000
H       -2.188995000      0.073336000     -2.379291000
H       -5.705727000     -0.396950000      1.496857000

113
[{SBIHfMe+}{DN-}]
Hf       3.574669000      0.102659000     -0.151161000
B       -2.051678000      0.177852000     -0.104102000
C       -0.698396000     -1.130967000     -3.638432000
C       -1.202409000     -0.315372000     -2.647700000
C       -1.231876000     -0.661947000     -1.277562000
C       -0.704219000     -1.909655000     -1.004587000
F       -0.708022000     -0.686461000     -4.905910000
F       -1.678019000      0.872976000     -3.055922000
F       -0.692299000     -2.325078000      0.287976000
C       -1.390632000      1.228417000      3.650345000
C       -1.935009000      0.904017000      2.430851000
C       -1.208099000      0.399118000      1.316360000
C        0.137322000      0.283866000      1.567117000
F       -2.185326000      1.712300000      4.613447000
F       -3.253181000      1.101357000      2.303051000
F        1.008933000     -0.100005000      0.541261000
C       -3.615946000     -1.668786000      1.128032000
C       -3.379821000     -0.795629000      0.087655000
C       -4.310998000     -0.899461000     -0.973504000
C       -5.388376000     -1.750196000     -0.984238000
F       -2.757250000     -1.691042000      2.176741000
F       -4.139033000     -0.123281000     -2.063402000
F       -6.207465000     -1.751354000     -2.050069000
C       -3.626281000      2.379552000     -0.437931000
C       -2.399271000      1.750376000     -0.507900000
C       -1.336191000      2.617667000     -0.844952000
C       -1.466125000      3.953164000     -1.126184000
F       -4.708578000      1.674791000     -0.057628000
F       -0.078172000      2.109336000     -0.882982000
F       -0.359740000      4.674629000     -1.422099000
C       -0.174763000     -2.407194000     -3.339385000
C       -0.171675000     -2.814524000     -1.958031000
C        0.341390000     -4.102700000     -1.642252000
C        0.841290000     -4.933188000     -2.616005000
C        0.841967000     -4.525755000     -3.967732000
C        0.349396000     -3.292161000     -4.318876000
F        0.373756000     -4.545539000     -0.370289000
F        1.330352000     -6.139149000     -2.304386000
F        1.334512000     -5.357874000     -4.891520000
F        0.371118000     -2.945699000     -5.612558000
C       -0.011190000      1.045537000      3.893475000
C        0.776962000      0.533593000      2.805938000
C        2.140035000      0.304375000      3.070849000
C        2.743478000      0.586155000      4.268304000
C        1.967911000      1.117315000      5.318873000
C        0.620137000      1.330960000      5.132275000
F        2.939300000     -0.286633000      2.108014000
F        4.048874000      0.359615000      4.455398000
F        2.558719000      1.393846000      6.483364000
F       -0.084988000      1.819523000      6.154411000
C       -5.631959000     -2.619996000      0.104474000
C       -4.706057000     -2.580658000      1.204412000
C       -4.932917000     -3.454562000      2.301580000
C       -6.005404000     -4.315202000      2.317082000
C       -6.909125000     -4.349520000      1.236665000
C       -6.725739000     -3.520842000      0.155694000
F       -4.111301000     -3.471190000      3.361866000
F       -6.210082000     -5.133618000      3.357280000
F       -7.941805000     -5.199079000      1.282771000
F       -7.608737000     -3.586104000     -0.851346000
C       -2.733422000      4.577184000     -1.087979000
C       -3.858463000      3.756066000     -0.729005000
C       -5.141526000      4.366390000     -0.681014000
C       -5.306248000      5.701542000     -0.969963000
C       -4.198961000      6.499346000     -1.319902000
C       -2.941296000      5.948773000     -1.377123000
F       -6.235486000      3.665888000     -0.359491000
F       -6.518429000      6.265917000     -0.925662000
F       -4.393284000      7.793386000     -1.595119000
F       -1.912047000      6.741803000     -1.715486000
C        4.833024000     -2.690834000      2.925954000
C        3.613051000     -3.334076000      2.559684000
C        3.113287000     -3.249502000      1.281138000
C        5.557039000     -1.951401000      2.019818000
C        5.086119000     -1.843875000      0.677278000
C        3.850385000     -2.509233000      0.312512000
C        3.640820000     -2.288830000     -1.084922000
C        4.744468000     -1.554752000     -1.573661000
C        5.643336000     -1.218569000     -0.505816000
C        3.866765000      3.445257000     -3.043923000
C        2.778144000      3.961462000     -2.282791000
C        2.641332000      3.671196000     -0.945672000
C        4.817820000      2.627408000     -2.478531000
C        4.715175000      2.303814000     -1.095706000
C        3.611721000      2.840495000     -0.329527000
C        3.767687000      2.391189000      1.019569000
C        4.981252000      1.664550000      1.098188000
C        5.573363000      1.543292000     -0.205370000
C        7.617924000      0.350225000     -2.315833000
Si       6.863422000      0.220837000     -0.594923000
C        8.224942000      0.178675000      0.707294000
C        2.411746000      0.360355000     -2.026278000
H        5.200097000     -2.801070000      3.942354000
H        3.081154000     -3.916727000      3.306485000
H        2.195912000     -3.754789000      0.995572000
H        6.498316000     -1.495922000      2.310164000
H        2.817024000     -2.666799000     -1.674608000
H        3.946737000      3.714406000     -4.093371000
H        2.041488000      4.594395000     -2.767536000
H        1.808130000      4.068347000     -0.378009000
H        5.652311000      2.262675000     -3.068390000
H        3.132128000      2.666094000      1.852653000
H        8.129538000      1.310543000     -2.450174000
H        8.362730000     -0.443615000     -2.449400000
H        6.881539000      0.246137000     -3.119423000
H        7.848188000      0.287725000      1.729523000
H        8.793071000     -0.757492000      0.653854000
H        8.925052000      1.004043000      0.529766000
H        1.897245000      1.323255000     -2.078781000
H        3.009216000      0.251494000     -2.938789000
H        1.647056000     -0.426303000     -2.045788000
H        5.379369000      1.230433000      2.008729000
H        4.865732000     -1.250263000     -2.605986000

95
[{SBIHfMe}{DP}...C2H4(outersphere)]
Hf       2.820503000     -0.290610000     -0.001616000
B       -2.569478000     -0.123142000     -0.032677000
C       -2.479528000      3.427870000     -1.801825000
C       -2.781777000      2.342248000     -0.986614000
C       -2.266382000      1.052415000     -1.167223000
C       -1.386727000      0.945806000     -2.244663000
F       -3.003956000      4.640927000     -1.556867000
F       -3.609894000      2.593658000      0.047404000
F       -0.771369000     -0.224111000     -2.535708000
C       -5.847599000     -1.385937000      1.781679000
C       -4.536975000     -1.064133000      1.449594000
C       -4.167936000     -0.324958000      0.321645000
C       -5.237377000      0.053098000     -0.492574000
F       -6.125323000     -2.089645000      2.890699000
F       -3.576648000     -1.504834000      2.297435000
F       -5.036056000      0.742375000     -1.634256000
C       -0.297704000      0.503294000      1.242113000
C       -1.682237000      0.483716000      1.251198000
C       -2.201264000      1.196206000      2.346190000
C       -1.420589000      1.828864000      3.320832000
F        0.439004000     -0.127869000      0.221017000
F       -3.520378000      1.326015000      2.524485000
F       -2.002513000      2.478650000      4.332581000
C       -2.623041000     -2.182918000     -1.674927000
C       -2.124343000     -1.655909000     -0.476601000
C       -1.461730000     -2.591657000      0.318724000
C       -1.297881000     -3.931540000     -0.032900000
F       -3.315666000     -1.385363000     -2.512467000
F       -0.911730000     -2.239923000      1.511706000
F       -0.657182000     -4.785133000      0.792485000
C       -1.585859000      3.265907000     -2.856117000
C       -1.035495000      2.010432000     -3.075543000
F       -0.130636000      1.832196000     -4.058910000
F       -1.247346000      4.310754000     -3.627046000
C       -6.878949000     -0.971117000      0.943795000
C       -6.569020000     -0.247578000     -0.201117000
F       -7.551942000      0.153037000     -1.022065000
F       -8.151743000     -1.268265000      1.237295000
C       -0.031598000      1.803561000      3.238266000
C        0.516190000      1.120890000      2.166318000
F        1.874665000      1.059939000      1.977009000
F        0.740739000      2.412547000      4.142008000
C       -1.794899000     -4.394716000     -1.243219000
C       -2.466049000     -3.505115000     -2.077342000
F       -2.961778000     -3.932003000     -3.247428000
F       -1.632674000     -5.675932000     -1.599237000
C        3.551582000      3.720888000      1.441069000
C        2.315336000      3.982475000      0.780487000
C        1.927751000      3.257779000     -0.322923000
C        4.404460000      2.733173000      1.004356000
C        4.053227000      1.966831000     -0.147154000
C        2.796819000      2.242586000     -0.814865000
C        2.715271000      1.381974000     -1.955409000
C        3.920314000      0.646788000     -2.021388000
C        4.758641000      0.937420000     -0.892221000
C        3.651934000     -4.622987000     -0.522713000
C        2.517366000     -4.732027000      0.334420000
C        2.234272000     -3.762981000      1.267757000
C        4.490819000     -3.533995000     -0.474830000
C        4.230545000     -2.502740000      0.470965000
C        3.099600000     -2.641159000      1.363291000
C        3.105225000     -1.516434000      2.244600000
C        4.239014000     -0.728458000      1.935476000
C        4.932373000     -1.275223000      0.797397000
C        7.422114000      0.620828000      0.808721000
Si       6.105435000     -0.221925000     -0.243937000
C        6.911059000     -1.153395000     -1.669836000
C        2.063033000     -1.665827000     -1.579650000
C       -0.221693000      6.507090000     -0.955092000
C       -0.880719000      6.414901000      0.200432000
H        3.828214000      4.327828000      2.298473000
H        1.675807000      4.783708000      1.138597000
H        0.998720000      3.484934000     -0.837445000
H        5.357580000      2.575526000      1.499066000
H        1.910488000      1.356548000     -2.679415000
H        4.150998000     -0.076453000     -2.792911000
H        3.853692000     -5.423984000     -1.228459000
H        1.863759000     -5.593857000      0.244911000
H        1.365526000     -3.844987000      1.911280000
H        5.354274000     -3.473647000     -1.128967000
H        2.414604000     -1.350605000      3.062554000
H        4.519668000      0.175962000      2.462911000
H        7.026107000      1.033094000      1.742575000
H        7.905116000      1.436140000      0.257251000
H        8.197516000     -0.106411000      1.078775000
H        6.183522000     -1.581728000     -2.367087000
H        7.542680000     -1.969238000     -1.299150000
H        7.553114000     -0.471437000     -2.240218000
H        1.293888000     -1.128542000     -2.145371000
H        1.601543000     -2.558150000     -1.141563000
H        2.818485000     -2.008619000     -2.295111000
H        0.718410000      7.047977000     -1.039170000
H       -0.605692000      6.055989000     -1.866263000
H       -1.826433000      5.884905000      0.270931000
H       -0.512116000      6.881070000      1.111901000


119
[{SBIHfMe}{DN}...C2H4(outersphere)]
Hf      -3.911744000     -0.010478000     -0.413650000
B        2.356524000      0.033098000      0.093928000
C        1.360626000     -1.199598000      3.807235000
C        2.093391000     -0.774340000      2.714365000
C        1.524483000     -0.408929000      1.471101000
C        0.159166000     -0.592869000      1.420454000
F        2.005832000     -1.485399000      4.946878000
F        3.417040000     -0.716676000      2.896567000
F       -0.493788000     -0.303035000      0.258202000
C        0.906756000     -2.699730000     -2.452917000
C        1.198987000     -1.497690000     -1.850031000
C        2.147858000     -1.339948000     -0.816720000
C        2.782316000     -2.515514000     -0.460627000
F       -0.092444000     -2.734309000     -3.367540000
F        0.468529000     -0.443294000     -2.281194000
F        3.651403000     -2.472341000      0.572544000
C        5.031292000      0.054651000     -0.354296000
C        3.928826000      0.457104000      0.371214000
C        4.206403000      1.449065000      1.340984000
C        5.451854000      1.964326000      1.599094000
F        4.876921000     -0.854960000     -1.339524000
F        3.181866000      1.934565000      2.078432000
F        5.586971000      2.898030000      2.558218000
C        0.991089000      2.387193000     -0.043433000
C        1.771914000      1.410341000     -0.623073000
C        2.235126000      1.740673000     -1.919754000
C        1.939565000      2.907751000     -2.581073000
F        0.492071000      2.182637000      1.203899000
F        3.020271000      0.860729000     -2.568385000
F        2.434772000      3.101534000     -3.815119000
C       -0.040221000     -1.349987000      3.735637000
C       -0.661402000     -1.048644000      2.471960000
C       -2.055652000     -1.243351000      2.392009000
C       -2.832607000     -1.655772000      3.438435000
C       -2.218484000     -1.917525000      4.682930000
C       -0.855595000     -1.778763000      4.818390000
F       -2.706238000     -1.094890000      1.158231000
F       -4.154912000     -1.826672000      3.303329000
F       -2.982108000     -2.311694000      5.705742000
F       -0.313911000     -2.054868000      6.005848000
C        1.588847000     -3.883961000     -2.101949000
C        2.582425000     -3.784242000     -1.065166000
C        3.285930000     -4.962929000     -0.693540000
C        3.025823000     -6.167306000     -1.303337000
C        2.047503000     -6.259907000     -2.315681000
C        1.346447000     -5.144831000     -2.704953000
F        4.225556000     -4.936987000      0.259303000
F        3.691410000     -7.272810000     -0.949172000
F        1.817294000     -7.447871000     -2.885859000
F        0.422295000     -5.274463000     -3.670623000
C        6.577520000      1.523952000      0.864492000
C        6.358327000      0.532317000     -0.154508000
C        7.479582000      0.085307000     -0.904843000
C        8.740200000      0.580653000     -0.665672000
C        8.948485000      1.550781000      0.334584000
C        7.890998000      2.011352000      1.081544000
F        7.351328000     -0.836051000     -1.869492000
F        9.790364000      0.149862000     -1.376375000
F       10.187532000      2.011740000      0.542643000
F        8.133156000      2.935406000      2.023647000
C        1.125594000      3.893302000     -1.976503000
C        0.628476000      3.620633000     -0.653558000
C       -0.200180000      4.599799000     -0.044981000
C       -0.524961000      5.766903000     -0.692621000
C       -0.035054000      6.030352000     -1.986300000
C        0.776093000      5.113390000     -2.610830000
F       -0.726506000      4.417028000      1.182895000
F       -1.343540000      6.662858000     -0.112597000
F       -0.374964000      7.176000000     -2.588894000
F        1.222199000      5.398515000     -3.841715000
C       -4.401795000     -4.115116000      0.534946000
C       -3.064376000     -4.219622000      0.049678000
C       -2.595824000     -3.384935000     -0.937856000
C       -5.281497000     -3.184754000      0.029151000
C       -4.844900000     -2.305286000     -1.008059000
C       -3.476186000     -2.404886000     -1.476496000
C       -3.292862000     -1.421622000     -2.497720000
C       -4.532893000     -0.776449000     -2.693428000
C       -5.519975000     -1.270170000     -1.769422000
C       -4.835496000      4.188926000     -1.150649000
C       -3.954464000      4.401580000     -0.050847000
C       -3.818963000      3.461856000      0.945217000
C       -5.585073000      3.040428000     -1.263974000
C       -5.491125000      2.050715000     -0.242664000
C       -4.589014000      2.272151000      0.867849000
C       -4.699064000      1.145263000      1.743367000
C       -5.704545000      0.293657000      1.225716000
C       -6.192517000      0.796549000     -0.029706000
C       -8.410215000     -1.355206000     -0.459720000
Si      -7.073967000     -0.311321000     -1.280744000
C       -7.787004000      0.606228000     -2.762826000
C       -2.563711000      1.381469000     -1.495028000
C       -1.313017000      2.489849000      4.146354000
C       -2.402134000      3.010598000      4.713648000
H       -4.736686000     -4.804451000      1.304724000
H       -2.415900000     -4.989987000      0.457068000
H       -1.592830000     -3.484148000     -1.339102000
H       -6.307552000     -3.154770000      0.380859000
H       -2.374574000     -1.247629000     -3.043672000
H       -4.700178000      0.017487000     -3.412491000
H       -4.920923000      4.960982000     -1.910121000
H       -3.379541000      5.320797000     -0.002520000
H       -3.143481000      3.622010000      1.778043000
H       -6.271539000      2.910353000     -2.094067000
H       -4.176653000      1.030613000      2.685466000
H       -6.027041000     -0.628442000      1.695775000
H       -9.303322000     -0.740714000     -0.293406000
H       -8.109316000     -1.758107000      0.512865000
H       -8.699298000     -2.197412000     -1.099364000
H       -7.025118000      1.104585000     -3.371079000
H       -8.511771000      1.364203000     -2.443283000
H       -8.312902000     -0.102324000     -3.413952000
H       -1.609748000      0.850455000     -1.627369000
H       -2.363033000      2.313521000     -0.958933000
H       -2.916864000      1.647646000     -2.498937000
H       -0.853591000      1.581479000      4.529474000
H       -0.822917000      2.950686000      3.293393000
H       -2.851682000      3.933315000      4.353103000
H       -2.877216000      2.552637000      5.578556000

95
[{SBIHfMe}{Dp}...C2H4(Inner sphere)]
B       -3.143951000      0.114071000      0.067748000
C       -1.291595000     -3.368722000     -0.747890000
C       -1.814398000     -2.274626000     -0.055820000
C       -2.344488000     -1.142188000     -0.679219000
C       -2.327618000     -1.212249000     -2.078912000
F       -0.778526000     -4.418992000     -0.069762000
F       -1.749609000     -2.382759000      1.291321000
F       -2.840625000     -0.198913000     -2.803931000
C       -6.803884000     -0.106802000     -1.563683000
C       -5.515921000      0.328537000     -1.247448000
C       -4.716664000     -0.271123000     -0.271632000
C       -5.301739000     -1.382563000      0.343521000
F       -7.522679000      0.521910000     -2.508319000
F       -5.074059000      1.383760000     -1.963431000
F       -4.603545000     -2.073202000      1.274752000
C       -1.504646000      1.943016000     -1.124788000
C       -2.688123000      1.622606000     -0.464948000
C       -3.446755000      2.746269000     -0.110966000
C       -3.090149000      4.059544000     -0.404256000
F       -0.626088000      0.973099000     -1.502629000
F       -4.599127000      2.585808000      0.568306000
F       -3.875840000      5.083100000     -0.037488000
C       -3.762228000      0.496139000      2.695359000
C       -2.818796000      0.243891000      1.693290000
C       -1.500826000      0.283795000      2.149434000
C       -1.120704000      0.530073000      3.461427000
F       -5.078433000      0.527378000      2.425062000
F       -0.472218000      0.076096000      1.271124000
F        0.186399000      0.553589000      3.814353000
C       -1.274003000     -3.371141000     -2.135034000
C       -1.802093000     -2.274467000     -2.809840000
F       -1.792624000     -2.251349000     -4.152903000
F       -0.742342000     -4.402734000     -2.811051000
C       -7.343041000     -1.203725000     -0.903874000
C       -6.579896000     -1.852066000      0.062499000
F       -7.078721000     -2.922234000      0.703260000
F       -8.577311000     -1.637207000     -1.198003000
C       -1.896234000      4.313344000     -1.074146000
C       -1.096726000      3.238521000     -1.435147000
F        0.080993000      3.450879000     -2.062302000
F       -1.522735000      5.569858000     -1.357195000
C       -2.098012000      0.759463000      4.422969000
C       -3.430183000      0.740918000      4.030389000
F       -4.390201000      0.968172000      4.938285000
F       -1.758279000      0.998689000      5.696975000
Hf       3.540990000     -0.012204000     -0.222490000
C        3.706219000     -4.359748000      0.124284000
C        2.338020000     -4.215127000      0.502521000
C        1.883220000     -3.067407000      1.113473000
C        4.629956000     -3.364248000      0.359268000
C        4.214537000     -2.173978000      1.030157000
C        2.817154000     -2.029064000      1.392457000
C        2.675592000     -0.784512000      2.085192000
C        3.961726000     -0.218937000      2.205415000
C        4.943772000     -1.024194000      1.528298000
C        4.857320000      4.111663000     -0.660536000
C        4.081061000      4.063625000     -1.853957000
C        3.921898000      2.889201000     -2.553168000
C        5.475882000      2.989967000     -0.155531000
C        5.348052000      1.755770000     -0.854280000
C        4.554977000      1.716373000     -2.065109000
C        4.615233000      0.381340000     -2.572998000
C        5.473015000     -0.365515000     -1.731694000
C        5.919114000      0.438637000     -0.628721000
C        7.891876000     -1.667769000      0.549144000
Si       6.607787000     -0.347669000      0.946565000
C        7.302105000      0.887016000      2.186837000
C        2.342532000      1.756729000      0.347781000
C        1.484800000     -0.858158000     -1.671159000
C        2.297940000     -1.850672000     -2.086466000
H        4.025581000     -5.285549000     -0.346041000
H        1.639823000     -5.020086000      0.299032000
H        0.842420000     -2.965588000      1.405759000
H        5.673605000     -3.512936000      0.100727000
H        1.760868000     -0.388092000      2.503203000
H        4.166329000      0.721600000      2.704252000
H        4.967912000      5.061593000     -0.145649000
H        3.613358000      4.974260000     -2.215727000
H        3.337773000      2.857804000     -3.468509000
H        6.084085000      3.053245000      0.740839000
H        4.177363000      0.045839000     -3.504926000
H        5.736791000     -1.405963000     -1.888213000
H        8.085189000     -2.299882000      1.423922000
H        8.837878000     -1.189880000      0.267293000
H        7.599182000     -2.321704000     -0.278998000
H        6.556733000      1.604000000      2.546488000
H        8.132922000      1.455140000      1.752025000
H        7.689139000      0.350927000      3.061648000
H        2.250921000      2.516119000     -0.435606000
H        2.676691000      2.259987000      1.263612000
H        1.336005000      1.366476000      0.564704000
H        0.802831000     -0.992730000     -0.834070000
H        1.370067000      0.064497000     -2.236395000
H        2.888064000     -1.763323000     -2.993141000
H        2.344383000     -2.799175000     -1.560372000

119
[{SBIHfMe}{DN}...C2H4(inner sphere)]
Hf       4.570318000      0.209733000     -1.158891000
B       -2.468362000     -0.069018000      0.308275000
C       -1.325272000      2.204960000     -2.806072000
C       -1.406309000      1.190600000     -1.881168000
C       -2.425371000      1.056602000     -0.918283000
C       -3.355614000      2.080165000     -0.966241000
F       -0.268216000      2.218726000     -3.655420000
F       -0.386719000      0.291218000     -1.929299000
F       -4.342190000      2.076586000     -0.046687000
C       -2.425734000      2.244578000      3.599292000
C       -2.844327000      1.404922000      2.586562000
C       -1.986404000      0.865746000      1.598747000
C       -0.681044000      1.292922000      1.713284000
F       -3.333691000      2.700612000      4.476274000
F       -4.153563000      1.116455000      2.574827000
F        0.210934000      0.892052000      0.755319000
C       -0.620092000     -1.974447000      0.947265000
C       -1.492423000     -1.392993000      0.048526000
C       -1.628518000     -2.118033000     -1.160259000
C       -0.939080000     -3.267458000     -1.467613000
F       -0.435087000     -1.407224000      2.161253000
F       -2.478176000     -1.658603000     -2.098283000
F       -1.148026000     -3.854989000     -2.659947000
C       -4.961107000     -0.867424000     -0.408355000
C       -3.941336000     -0.791885000      0.517946000
C       -4.171687000     -1.547510000      1.691678000
C       -5.308815000     -2.274158000      1.943239000
F       -4.830365000     -0.222557000     -1.588194000
F       -3.214840000     -1.567740000      2.645199000
F       -5.410972000     -2.946113000      3.104394000
C       -2.297229000      3.224109000     -2.858251000
C       -3.364729000      3.154572000     -1.895067000
C       -4.358401000      4.172292000     -1.923589000
C       -4.303346000      5.193419000     -2.842401000
C       -3.252605000      5.255977000     -3.781942000
C       -2.273654000      4.293404000     -3.789182000
F       -5.379492000      4.168385000     -1.058960000
F       -5.241681000      6.147070000     -2.863703000
F       -3.228798000      6.265129000     -4.659794000
F       -1.288111000      4.386860000     -4.697619000
C       -1.071227000      2.619830000      3.725813000
C       -0.154044000      2.105295000      2.743492000
C        1.215676000      2.438616000      2.884142000
C        1.669217000      3.242163000      3.897198000
C        0.764253000      3.768219000      4.843183000
C       -0.572424000      3.457020000      4.759888000
F        2.146072000      1.933631000      2.030592000
F        2.980531000      3.527607000      4.012829000
F        1.232777000      4.555058000      5.818598000
F       -1.396312000      3.963330000      5.684401000
C       -0.001051000     -3.812037000     -0.560916000
C        0.165709000     -3.135770000      0.697435000
C        1.153768000     -3.631053000      1.589933000
C        1.940724000     -4.707833000      1.262185000
C        1.757899000     -5.381420000      0.038561000
C        0.803526000     -4.944863000     -0.849247000
F        1.410775000     -3.021430000      2.762429000
F        2.925992000     -5.106619000      2.086038000
F        2.539502000     -6.430117000     -0.249210000
F        0.670652000     -5.602313000     -2.010630000
C       -6.356776000     -2.321763000      0.994903000
C       -6.174933000     -1.591089000     -0.230976000
C       -7.217726000     -1.633774000     -1.195664000
C       -8.369408000     -2.350410000     -0.968918000
C       -8.541582000     -3.063965000      0.233646000
C       -7.557596000     -3.049366000      1.192656000
F       -7.119651000     -0.975834000     -2.359468000
F       -9.346745000     -2.382271000     -1.884506000
F       -9.674266000     -3.751926000      0.422589000
F       -7.761944000     -3.742546000      2.323246000
C        5.188067000      3.639159000      1.460469000
C        5.836557000      4.176742000      0.310192000
C        6.450918000      3.355849000     -0.610731000
C        5.157373000      2.283938000      1.704688000
C        5.807572000      1.394724000      0.797084000
C        6.448734000      1.950484000     -0.385069000
C        7.065643000      0.867489000     -1.088173000
C        6.844567000     -0.304880000     -0.336033000
C        6.032686000     -0.034309000      0.822226000
C        5.379581000     -3.713385000     -2.761948000
C        4.384886000     -3.346517000     -3.716588000
C        3.370474000     -2.478997000     -3.390553000
C        5.357801000     -3.224478000     -1.476497000
C        4.310110000     -2.333566000     -1.088549000
C        3.319816000     -1.950708000     -2.071389000
C        2.388075000     -1.081325000     -1.424642000
C        2.742762000     -1.014095000     -0.052376000
C        3.945681000     -1.745092000      0.192216000
C        4.068889000     -0.876355000      3.166851000
Si       5.072297000     -1.431940000      1.679791000
C        6.163614000     -2.900560000      2.120993000
C        5.116148000      0.252197000     -3.330423000
C        3.036569000      2.407380000     -1.078412000
C        2.723457000      2.139288000     -2.364612000
H        4.711618000      4.311317000      2.167132000
H        5.853010000      5.253619000      0.168826000
H        6.965865000      3.768374000     -1.474101000
H        4.679292000      1.909068000      2.601038000
H        7.649419000      0.943933000     -1.995663000
H        7.208436000     -1.284364000     -0.623122000
H        6.153425000     -4.417318000     -3.054446000
H        4.426891000     -3.778963000     -4.711918000
H        2.600634000     -2.218930000     -4.111207000
H        6.091008000     -3.558634000     -0.749530000
H        1.489538000     -0.674516000     -1.863114000
H        2.191903000     -0.447670000      0.690550000
H        3.411068000     -1.693082000      3.483966000
H        3.432374000     -0.011453000      2.958960000
H        4.724962000     -0.621322000      4.007432000
H        6.904429000     -3.147252000      1.353019000
H        5.540692000     -3.787803000      2.287945000
H        6.711189000     -2.695196000      3.048549000
H        5.631509000      1.188782000     -3.591819000
H        4.231878000      0.160145000     -3.974991000
H        5.788419000     -0.571220000     -3.610870000
H        2.391014000      2.074452000     -0.266882000
H        3.830450000      3.107355000     -0.829779000
H        3.307611000      2.548060000     -3.185417000
H        1.849259000      1.555352000     -2.634176000

95
[{SBIHfMe}{Dp}...C2H4]‡
B        3.354263000     -0.107687000      0.045753000
C        1.695146000      3.554845000     -0.245816000
C        2.094907000      2.319055000      0.264850000
C        2.733846000      1.338003000     -0.493376000
C        2.973647000      1.720721000     -1.820184000
F        1.042229000      4.436471000      0.545295000
F        1.782174000      2.123530000      1.568795000
F        3.594172000      0.863802000     -2.656252000
C        7.210331000      0.023898000     -1.053185000
C        5.863265000     -0.335481000     -0.982647000
C        4.979908000      0.172452000     -0.028976000
C        5.548884000      1.108890000      0.840073000
F        8.009168000     -0.508439000     -1.992892000
F        5.452276000     -1.217052000     -1.918139000
F        4.777017000      1.689885000      1.787955000
C        1.731335000     -1.441228000     -1.691510000
C        2.838596000     -1.415388000     -0.847084000
C        3.401235000     -2.679429000     -0.627396000
C        2.923220000     -3.861131000     -1.187765000
F        1.057750000     -0.303760000     -2.006563000
F        4.460682000     -2.802193000      0.195224000
F        3.517886000     -5.035567000     -0.929582000
C        3.635537000     -1.060293000      2.590850000
C        2.828756000     -0.556575000      1.563811000
C        1.464296000     -0.642847000      1.843446000
C        0.921894000     -1.165156000      3.008941000
F        4.973706000     -1.095902000      2.477840000
F        0.551988000     -0.212220000      0.917738000
F       -0.421742000     -1.234300000      3.182701000
C        1.939596000      3.873713000     -1.573305000
C        2.594531000      2.940486000     -2.371874000
F        2.843136000      3.222764000     -3.660606000
F        1.545276000      5.053591000     -2.076527000
C        7.726532000      0.945670000     -0.151469000
C        6.883173000      1.497208000      0.808768000
F        7.362466000      2.395895000      1.684952000
F        9.017611000      1.303751000     -0.207080000
C        1.796269000     -3.825438000     -2.005497000
C        1.195650000     -2.599524000     -2.251468000
F        0.070551000     -2.532814000     -3.005211000
F        1.294927000     -4.952476000     -2.532714000
C        1.767523000     -1.634430000      4.006930000
C        3.137857000     -1.577075000      3.790529000
F        3.975668000     -2.034278000      4.731748000
F        1.267159000     -2.138889000      5.143113000
Hf      -3.877630000      0.071691000     -0.355010000
C       -3.471827000      4.333812000      0.131511000
C       -2.119680000      4.007353000      0.446630000
C       -1.792227000      2.801569000      1.027328000
C       -4.508117000      3.467066000      0.401718000
C       -4.219015000      2.214820000      1.022725000
C       -2.836909000      1.880753000      1.313910000
C       -2.821647000      0.589089000      1.927397000
C       -4.166661000      0.175237000      2.078882000
C       -5.066906000      1.138782000      1.502509000
C       -5.181807000     -3.958685000      0.137815000
C       -4.505272000     -4.157830000     -1.103424000
C       -4.420762000     -3.154168000     -2.038402000
C       -5.781065000     -2.759718000      0.445692000
C       -5.730673000     -1.688859000     -0.501625000
C       -5.023655000     -1.895726000     -1.752021000
C       -5.122078000     -0.685207000     -2.502774000
C       -5.925618000      0.216541000     -1.763955000
C       -6.308393000     -0.357975000     -0.505172000
C       -7.886100000      2.141026000      0.448705000
Si      -6.827208000      0.680583000      0.990833000
C       -7.706580000     -0.289239000      2.344982000
C       -2.080459000     -1.327302000     -0.526040000
C       -1.678201000      0.437209000     -1.737462000
C       -2.731864000      1.369967000     -1.902034000
H       -3.686245000      5.300691000     -0.314869000
H       -1.332657000      4.723716000      0.236636000
H       -0.765042000      2.570032000      1.292837000
H       -5.533808000      3.754438000      0.194596000
H       -1.944443000      0.072998000      2.293673000
H       -4.470137000     -0.756233000      2.545222000
H       -5.236441000     -4.782419000      0.843499000
H       -4.061106000     -5.126878000     -1.310631000
H       -3.919715000     -3.315327000     -2.988840000
H       -6.326145000     -2.641876000      1.376469000
H       -4.720374000     -0.519255000     -3.494520000
H       -6.183103000      1.217742000     -2.093956000
H       -7.975858000      2.878940000      1.254522000
H       -8.896670000      1.791349000      0.205584000
H       -7.497409000      2.656118000     -0.435929000
H       -7.068442000     -1.035216000      2.829751000
H       -8.589831000     -0.805022000      1.950200000
H       -8.045792000      0.402002000      3.125971000
H       -1.967225000     -2.058273000     -1.324780000
H       -2.850593000     -1.766699000      0.183788000
H       -1.167299000     -1.245302000      0.058190000
H       -0.850380000      0.684011000     -1.084639000
H       -1.427083000     -0.262298000     -2.525372000
H       -3.265780000      1.365665000     -2.848943000
H       -2.588850000      2.352692000     -1.457595000

119
[{SBIHfMe}{DN}...C2H4]‡
Hf      -4.385242000     -0.114920000     -1.148737000
B        2.389844000      0.057502000      0.347924000
C        1.090878000     -2.257013000     -2.684500000
C        1.225949000     -1.215713000     -1.795190000
C        2.231484000     -1.128892000     -0.810974000
C        3.065055000     -2.233613000     -0.785197000
F        0.078045000     -2.214309000     -3.584690000
F        0.287535000     -0.235007000     -1.915779000
F        4.030719000     -2.269638000      0.156204000
C        2.190373000     -2.084523000      3.746945000
C        2.663977000     -1.314360000      2.704030000
C        1.842985000     -0.751441000      1.698088000
C        0.507935000     -1.063853000      1.842176000
F        3.067942000     -2.570739000      4.638841000
F        3.991243000     -1.126059000      2.679862000
F       -0.359222000     -0.608344000      0.886354000
C        0.784115000      2.191313000      0.890470000
C        1.550718000      1.452609000      0.010480000
C        1.723895000      2.071043000     -1.252129000
C        1.156134000      3.266569000     -1.622434000
F        0.566482000      1.719295000      2.137622000
F        2.483662000      1.455867000     -2.178652000
F        1.366823000      3.731385000     -2.869257000
C        4.936160000      0.575440000     -0.445244000
C        3.929938000      0.649890000      0.496240000
C        4.250743000      1.449605000      1.618741000
C        5.453894000      2.082199000      1.810338000
F        4.727221000     -0.123848000     -1.582449000
F        3.318240000      1.617408000      2.580998000
F        5.638126000      2.810218000      2.926640000
C        1.966042000     -3.361413000     -2.659545000
C        3.002692000     -3.347901000     -1.662309000
C        3.898335000     -4.452053000     -1.611773000
C        3.779569000     -5.503163000     -2.489722000
C        2.759410000     -5.510340000     -3.464355000
C        1.874476000     -4.463941000     -3.546883000
F        4.885231000     -4.503954000     -0.709789000
F        4.625080000     -6.539054000     -2.437065000
F        2.670720000     -6.551009000     -4.300659000
F        0.914829000     -4.509356000     -4.486525000
C        0.814841000     -2.369028000      3.882893000
C       -0.070060000     -1.822434000      2.887713000
C       -1.455991000     -2.088557000      3.025904000
C       -1.951005000     -2.861902000      4.043302000
C       -1.079846000     -3.407394000      5.009156000
C        0.270055000     -3.159073000      4.930894000
F       -2.359053000     -1.575862000      2.151585000
F       -3.272732000     -3.105051000      4.135289000
F       -1.590463000     -4.157073000      5.992963000
F        1.063508000     -3.687130000      5.870234000
C        0.353662000      3.998271000     -0.717212000
C        0.160172000      3.437566000      0.593320000
C       -0.667806000      4.146878000      1.505366000
C       -1.259618000      5.338045000      1.155494000
C       -1.057680000      5.886728000     -0.126502000
C       -0.271820000      5.229063000     -1.041784000
F       -0.925287000      3.669916000      2.732697000
F       -2.048263000      5.990357000      2.021007000
F       -1.651801000      7.045632000     -0.437524000
F       -0.118137000      5.777347000     -2.257601000
C        6.484381000      1.976406000      0.847784000
C        6.214035000      1.193622000     -0.328404000
C        7.238640000      1.082723000     -1.307253000
C        8.454463000      1.703379000     -1.139878000
C        8.712930000      2.468693000      0.014415000
C        7.749527000      2.601596000      0.985123000
F        7.060322000      0.368431000     -2.427725000
F        9.413490000      1.591102000     -2.068667000
F        9.906824000      3.059773000      0.146457000
F        8.036783000      3.339332000      2.068483000
C       -4.964203000     -3.781422000      1.080714000
C       -5.231995000     -4.330722000     -0.206732000
C       -5.773439000     -3.561720000     -1.213672000
C       -5.244148000     -2.466054000      1.374174000
C       -5.825834000     -1.638007000      0.369336000
C       -6.075758000     -2.199485000     -0.945542000
C       -6.661249000     -1.170206000     -1.747572000
C       -6.834819000     -0.031528000     -0.923424000
C       -6.294712000     -0.263882000      0.388041000
C       -5.117889000      3.800955000     -2.676599000
C       -3.861669000      3.608402000     -3.326403000
C       -2.881789000      2.822941000     -2.766325000
C       -5.393929000      3.223317000     -1.458176000
C       -4.399776000      2.411334000     -0.828741000
C       -3.138932000      2.195162000     -1.513430000
C       -2.335140000      1.355971000     -0.681152000
C       -3.049985000      1.128581000      0.516458000
C       -4.349959000      1.736550000      0.456894000
C       -5.189636000      0.618679000      3.222258000
Si      -5.800351000      1.168887000      1.530664000
C       -7.192659000      2.426357000      1.695521000
C       -4.101213000     -0.219950000     -3.446450000
C       -2.819627000     -1.796215000     -1.156466000
C       -2.751731000     -1.600367000     -2.566023000
H       -4.535119000     -4.414129000      1.851667000
H       -5.012178000     -5.378880000     -0.388228000
H       -5.996030000     -3.990540000     -2.187080000
H       -5.046224000     -2.080015000      2.366494000
H       -7.007500000     -1.276954000     -2.768390000
H       -7.287156000      0.897574000     -1.252454000
H       -5.857533000      4.444258000     -3.144513000
H       -3.674323000      4.114638000     -4.268805000
H       -1.912170000      2.708392000     -3.242906000
H       -6.333644000      3.427773000     -0.954797000
H       -1.329613000      1.018339000     -0.888158000
H       -2.675347000      0.523505000      1.331707000
H       -4.902826000      1.498414000      3.810867000
H       -4.317062000     -0.039872000      3.170915000
H       -5.978551000      0.094002000      3.773992000
H       -7.686346000      2.657167000      0.745666000
H       -6.817954000      3.366506000      2.117125000
H       -7.960580000      2.038198000      2.375516000
H       -4.676511000     -0.906161000     -4.067740000
H       -3.333549000      0.278709000     -4.036205000
H       -4.817690000      0.612975000     -3.174026000
H       -1.966184000     -1.461436000     -0.573532000
H       -3.285212000     -2.716413000     -0.810733000
H       -3.171981000     -2.358292000     -3.219481000
H       -1.897671000     -1.074448000     -2.972026000


95
[{SBIHfPr}{Dp}]
B        2.497417000     -0.115673000     -0.036912000
C        6.457387000      0.402083000      0.376010000
C        5.139824000      0.003636000      0.609744000
C        4.101407000      0.200372000     -0.303380000
C        4.486780000      0.867562000     -1.470881000
F        7.408500000      0.173593000      1.294521000
F        4.923221000     -0.591241000      1.801107000
F        3.557146000      1.136558000     -2.418881000
C        1.151277000     -1.926439000      3.302753000
C        1.353547000     -0.993980000      2.285494000
C        2.234357000     -1.171149000      1.219785000
C        2.882676000     -2.413264000      1.234143000
F        0.262962000     -1.673919000      4.283992000
F        0.588689000      0.123659000      2.390959000
F        3.742824000     -2.728045000      0.245174000
C        0.399673000     -1.070362000     -1.449645000
C        1.771317000     -0.923406000     -1.314780000
C        2.467913000     -1.674342000     -2.278083000
C        1.856675000     -2.452228000     -3.265009000
F       -0.475218000     -0.402117000     -0.542637000
F        3.805747000     -1.697793000     -2.307924000
F        2.598974000     -3.128292000     -4.146134000
C        1.274778000      2.225853000     -0.731774000
C        1.922435000      1.422749000      0.208588000
C        2.311519000      2.112244000      1.365625000
C        2.057490000      3.459244000      1.601012000
F        0.816444000      1.707828000     -1.902271000
F        2.990589000      1.462074000      2.331962000
F        2.431347000      4.039202000      2.750701000
C        6.785118000      1.045072000     -0.810679000
C        5.783852000      1.281844000     -1.748340000
F        6.076514000      1.906074000     -2.900252000
F        8.044218000      1.435052000     -1.048968000
C        1.838033000     -3.133561000      3.277565000
C        2.715151000     -3.378361000      2.223594000
F        3.384158000     -4.538607000      2.170909000
F        1.655292000     -4.045021000      4.240368000
C        0.471412000     -2.541247000     -3.328067000
C       -0.267807000     -1.831341000     -2.393328000
F       -1.617239000     -1.905974000     -2.390921000
F       -0.138232000     -3.291728000     -4.250779000
C        1.413682000      4.211825000      0.623487000
C        1.031909000      3.588367000     -0.555845000
F        0.417158000      4.307511000     -1.516246000
F        1.158836000      5.512011000      0.819385000
Hf      -2.667595000      0.054851000     -0.028154000
C       -2.923007000     -4.257837000     -0.775411000
C       -1.684296000     -4.231439000     -0.071382000
C       -1.419293000     -3.269829000      0.876395000
C       -3.895022000     -3.311603000     -0.548373000
C       -3.670535000     -2.305576000      0.437128000
C       -2.422328000     -2.301465000      1.168452000
C       -2.490339000     -1.246690000      2.136862000
C       -3.779894000     -0.667196000      2.042194000
C       -4.520669000     -1.251043000      0.962808000
C       -3.984862000      4.243083000     -0.448371000
C       -2.834517000      4.322268000     -1.285418000
C       -2.394485000      3.229995000     -1.998273000
C       -4.689656000      3.069209000     -0.299400000
C       -4.266809000      1.915399000     -1.017267000
C       -3.110810000      2.012298000     -1.882240000
C       -2.927146000      0.738080000     -2.505524000
C       -3.984406000     -0.101668000     -2.088805000
C       -4.806841000      0.570926000     -1.116525000
C       -6.904315000      0.703678000      1.251980000
Si      -5.937601000     -0.385910000      0.057180000
C       -7.107486000     -1.538282000     -0.867010000
C       -1.997746000      1.766173000      1.217594000
C       -2.491145000      2.256726000      2.586211000
C       -1.674915000      3.436166000      3.136814000
H       -3.098598000     -5.046004000     -1.501893000
H       -0.943291000     -4.997826000     -0.280200000
H       -0.481732000     -3.266114000      1.422935000
H       -4.841999000     -3.361363000     -1.076100000
H       -1.728472000     -1.003893000      2.865447000
H       -4.311556000      5.134491000      0.079803000
H       -2.295992000      5.261938000     -1.360016000
H       -1.514077000      3.290541000     -2.627784000
H       -5.573857000      3.033284000      0.328411000
H       -2.170520000      0.498408000     -3.241441000
H       -7.598785000      1.360842000      0.715559000
H       -7.498630000      0.073724000      1.924717000
H       -6.257876000      1.331995000      1.874002000
H       -6.621507000     -2.074518000     -1.688668000
H       -7.547287000     -2.281394000     -0.191230000
H       -7.928362000     -0.954993000     -1.301904000
H       -4.125216000     -1.121237000     -2.425923000
H       -4.133133000      0.147080000      2.661072000
H       -3.544490000      2.563810000      2.507939000
H       -2.455545000      1.439939000      3.318629000
H       -0.621678000      3.160907000      3.264712000
H       -1.712583000      4.293823000      2.454636000
H       -2.057070000      3.763234000      4.111660000
H       -1.913887000      2.633900000      0.551187000
H       -0.964354000      1.388544000      1.346419000

119
[{SBIHfPr}{Dp}]‡
B        2.218948000     -0.241978000      0.015430000
C        0.929092000     -3.300898000      2.185097000
C        1.535638000     -2.500361000      1.246370000
C        1.489706000     -1.084603000      1.246367000
C        0.710305000     -0.552912000      2.252705000
F        1.062169000     -4.634724000      2.088458000
F        2.210032000     -3.127108000      0.263650000
F        0.527406000      0.790222000      2.310245000
C        5.746725000     -0.417669000     -1.758163000
C        4.423280000     -0.216877000     -1.454725000
C        3.788611000     -0.675634000     -0.276090000
C        4.631516000     -1.330527000      0.597975000
F        6.229058000      0.058311000     -2.920144000
F        3.689860000      0.468282000     -2.360062000
F        4.142239000     -1.773875000      1.776490000
C        2.124458000      2.415348000     -0.556664000
C        2.391892000      1.380813000      0.314525000
C        3.054109000      1.784574000      1.499919000
C        3.400203000      3.080040000      1.797810000
F        1.498408000      2.146526000     -1.730718000
F        3.381076000      0.848726000      2.410479000
F        4.020305000      3.337713000      2.961791000
C        1.406521000     -1.469366000     -2.290739000
C        1.188603000     -0.582516000     -1.252001000
C       -0.118949000     -0.051637000     -1.238545000
C       -1.068991000     -0.353019000     -2.173897000
F        2.586436000     -2.097669000     -2.376005000
F       -0.501060000      0.772153000     -0.243217000
F       -2.346096000      0.246871000     -2.012753000
C        0.159497000     -2.735424000      3.228544000
C        0.027285000     -1.303536000      3.250404000
C       -0.792230000     -0.727088000      4.256988000
C       -1.432281000     -1.501745000      5.193784000
C       -1.278505000     -2.903022000      5.182536000
C       -0.504816000     -3.504465000      4.218522000
F       -1.008506000      0.603770000      4.301971000
F       -2.218430000     -0.941999000      6.122952000
F       -1.908390000     -3.630675000      6.111446000
F       -0.396896000     -4.839897000      4.234292000
C        6.593508000     -1.110904000     -0.861994000
C        6.013651000     -1.583966000      0.366516000
C        6.853715000     -2.276878000      1.279834000
C        8.183100000     -2.493126000      1.001009000
C        8.744907000     -2.028042000     -0.204426000
C        7.967517000     -1.352577000     -1.114277000
F        6.382401000     -2.746197000      2.443103000
F        8.965863000     -3.148818000      1.867227000
F       10.041365000     -2.255208000     -0.445068000
F        8.542377000     -0.926977000     -2.249191000
C        3.119005000      4.129386000      0.892206000
C        2.450490000      3.783921000     -0.334491000
C        2.172842000      4.830981000     -1.253798000
C        2.514197000      6.135153000     -0.984918000
C        3.170292000      6.465350000      0.217740000
C        3.460896000      5.484441000      1.135644000
F        1.535310000      4.589777000     -2.416825000
F        2.231444000      7.109841000     -1.857945000
F        3.493025000      7.742356000      0.450243000
F        4.080347000      5.840773000      2.269058000
C       -0.843800000     -1.205530000     -3.267522000
C        0.467386000     -1.797054000     -3.317866000
C        0.753200000     -2.676745000     -4.397856000
C       -0.186779000     -2.947268000     -5.367999000
C       -1.464366000     -2.355880000     -5.311768000
C       -1.779686000     -1.500283000     -4.284083000
F        1.943971000     -3.266624000     -4.515612000
F        0.094996000     -3.772834000     -6.378684000
F       -2.353932000     -2.632177000     -6.266729000
F       -3.007481000     -0.942505000     -4.259136000
Hf      -4.063292000      0.366630000     -0.536879000
C       -1.441245000      3.681459000      0.151886000
C       -1.543209000      3.791945000     -1.266752000
C       -2.684873000      3.408669000     -1.930249000
C       -2.467805000      3.172903000      0.911813000
C       -3.674368000      2.769822000      0.265526000
C       -3.779540000      2.901933000     -1.173568000
C       -5.086903000      2.456699000     -1.549690000
C       -5.784040000      2.119322000     -0.363893000
C       -4.932077000      2.256926000      0.781183000
C       -6.482045000     -3.146199000      0.415214000
C       -5.419358000     -3.849903000     -0.220601000
C       -4.130348000     -3.365876000     -0.200383000
C       -6.265509000     -1.956091000      1.074124000
C       -4.944696000     -1.426492000      1.131209000
C       -3.871748000     -2.146069000      0.476267000
C       -2.661243000     -1.418860000      0.707621000
C       -2.967321000     -0.326864000      1.550163000
C       -4.382534000     -0.265220000      1.799222000
C       -7.034962000      1.159427000      2.779511000
Si      -5.195081000      1.328731000      2.411752000
C       -4.282354000      2.047059000      3.892373000
C       -5.472788000     -0.604031000     -1.972351000
C       -6.978231000     -0.361336000     -2.160828000
C       -7.587977000     -1.180279000     -3.308430000
H       -0.524615000      4.001160000      0.636836000
H       -0.698686000      4.180591000     -1.825155000
H       -2.767901000      3.510933000     -3.008700000
H       -2.374247000      3.108939000      1.991039000
H       -5.492111000      2.444851000     -2.553484000
H       -7.481244000     -3.571558000      0.391581000
H       -5.633963000     -4.793570000     -0.713764000
H       -3.317628000     -3.915590000     -0.666903000
H       -7.081638000     -1.451887000      1.581388000
H       -1.669781000     -1.724126000      0.399037000
H       -7.434089000      2.125429000      3.111459000
H       -7.623932000      0.841293000      1.912751000
H       -7.206013000      0.437201000      3.586515000
H       -4.672900000      1.592214000      4.811039000
H       -3.206083000      1.848419000      3.875652000
H       -4.434036000      3.130191000      3.968399000
H       -2.233850000      0.374667000      1.928663000
H       -6.801890000      1.749255000     -0.339206000
H       -7.506022000     -0.612471000     -1.230313000
H       -7.174561000      0.702196000     -2.351297000
H       -8.660512000     -0.977643000     -3.417815000
H       -7.102107000     -0.943555000     -4.262761000
H       -7.464616000     -2.255440000     -3.132596000
H       -5.306375000     -1.688274000     -1.906447000
H       -4.952896000     -0.281659000     -2.898409000

95
[{SBIHfPr(agostic)}{Dp}]‡
Hf       4.610200000     -0.314212000      0.221683000
B       -3.271216000     -0.012075000     -0.095457000
C       -0.762118000     -2.935313000     -1.048649000
C       -1.724552000     -2.132471000     -0.445495000
C       -2.047205000     -0.835999000     -0.864574000
C       -1.346986000     -0.414479000     -1.996837000
F       -0.457809000     -4.151399000     -0.555203000
F       -2.346904000     -2.664663000      0.626491000
F       -1.550650000      0.802627000     -2.542503000
C       -4.040629000      0.663478000      3.746304000
C       -4.140302000      0.468559000      2.371167000
C       -3.082697000      0.049878000      1.554990000
C       -1.881611000     -0.120453000      2.240907000
F       -5.103933000      1.055768000      4.465120000
F       -5.345053000      0.722680000      1.823924000
F       -0.747527000     -0.478416000      1.587350000
C       -5.002931000     -0.770383000     -1.935702000
C       -4.601246000     -0.856826000     -0.598522000
C       -5.309302000     -1.799604000      0.149663000
C       -6.356070000     -2.565886000     -0.365789000
F       -4.359218000      0.076290000     -2.771697000
F       -5.008446000     -2.037070000      1.443857000
F       -7.000967000     -3.450689000      0.413484000
C       -2.171932000      2.393346000     -0.330003000
C       -3.319684000      1.609228000     -0.461224000
C       -4.469632000      2.349402000     -0.753100000
C       -4.475419000      3.734446000     -0.939394000
F       -0.984868000      1.805976000     -0.000427000
F       -5.671959000      1.757309000     -0.866594000
F       -5.617546000      4.376243000     -1.228823000
C       -0.081294000     -2.456194000     -2.161405000
C       -0.372143000     -1.185270000     -2.632875000
F        0.323548000     -0.689661000     -3.677949000
F        0.883457000     -3.199237000     -2.743890000
C       -2.817036000      0.462886000      4.379453000
C       -1.728440000      0.071762000      3.612783000
F       -0.519421000     -0.104043000      4.198729000
F       -2.689286000      0.654293000      5.701208000
C       -6.727080000     -2.421480000     -1.696249000
C       -6.039210000     -1.511255000     -2.492935000
F       -6.375012000     -1.365748000     -3.786158000
F       -7.728051000     -3.153127000     -2.208547000
C       -3.294851000      4.456065000     -0.818467000
C       -2.127853000      3.769525000     -0.502997000
F       -0.961604000      4.443830000     -0.370998000
F       -3.278671000      5.785674000     -0.992169000
C        1.927402000     -1.905995000      2.863330000
C        2.172736000     -3.140581000      2.209765000
C        2.526210000     -3.184675000      0.876028000
C        1.980651000     -0.701668000      2.184901000
C        2.268824000     -0.708863000      0.790114000
C        2.628372000     -1.967229000      0.157887000
C        3.000890000     -1.672068000     -1.200561000
C        2.747598000     -0.296279000     -1.416216000
C        2.328956000      0.349223000     -0.206564000
C        6.419424000      1.641497000     -3.017630000
C        7.609980000      1.137158000     -2.415550000
C        7.704025000      0.960530000     -1.054456000
C        5.320067000      1.979735000     -2.261001000
C        5.374808000      1.831447000     -0.840106000
C        6.584937000      1.299454000     -0.237219000
C        6.366064000      1.238477000      1.177877000
C        5.077635000      1.774636000      1.431610000
C        4.412678000      2.127639000      0.209674000
C        1.737584000      2.916300000      1.583580000
Si       2.513290000      2.227295000      0.020621000
C        1.977212000      3.172996000     -1.510764000
C        5.561132000     -1.830694000      1.537503000
C        6.359909000     -2.264186000      0.306025000
C        6.284990000     -3.746423000     -0.076251000
H        1.627662000     -1.907328000      3.906270000
H        2.061874000     -4.065079000      2.768286000
H        2.692440000     -4.131978000      0.371891000
H        1.679551000      0.211568000      2.683394000
H        3.245963000     -2.399023000     -1.963974000
H        2.891405000      0.201884000     -2.367703000
H        6.391590000      1.778175000     -4.094543000
H        8.460803000      0.903039000     -3.048774000
H        8.622515000      0.600933000     -0.598773000
H        4.436972000      2.400546000     -2.730072000
H        7.083080000      0.920266000      1.923113000
H        4.633553000      1.853147000      2.419255000
H        1.924022000      3.995469000      1.639287000
H        2.116169000      2.465458000      2.506847000
H        0.654259000      2.766816000      1.542074000
H        2.544866000      4.105730000     -1.612332000
H        0.920014000      3.436400000     -1.409379000
H        2.087655000      2.600715000     -2.437765000
H        4.905019000     -2.623369000      1.905021000
H        6.203467000     -1.475612000      2.345026000
H        7.399890000     -1.925835000      0.359864000
H        5.997331000     -1.718327000     -0.651438000
H        5.246159000     -4.077358000     -0.168851000
H        6.798609000     -3.949298000     -1.022409000
H        6.758836000     -4.345504000      0.708057000


119
[{SBIHfPr(agostic)}{DN}]
Hf      -5.511384000      0.159077000     -0.662974000
B        2.549804000     -0.026960000     -0.110381000
C        4.472420000      1.387064000      3.121854000
C        4.206777000      0.760341000      1.922305000
C        2.908573000      0.611969000      1.381330000
C        1.920740000      1.195305000      2.147812000
F        5.747168000      1.462559000      3.539957000
F        5.276480000      0.284812000      1.264833000
F        0.639406000      1.139038000      1.677199000
C       -0.302130000     -2.443030000     -1.437423000
C        0.672060000     -1.481514000     -1.313666000
C        1.278381000     -1.100519000     -0.092920000
C        0.826718000     -1.817044000      0.998998000
F       -0.847901000     -2.671726000     -2.651405000
F        1.052631000     -0.867215000     -2.450138000
F        1.327413000     -1.550196000      2.223366000
C        4.284299000     -2.014886000     -0.016729000
C        3.739080000     -0.984810000     -0.758920000
C        4.176000000     -0.953560000     -2.102581000
C        5.095148000     -1.831622000     -2.634245000
F        3.876101000     -2.149682000      1.267164000
F        3.685794000     -0.034164000     -2.957268000
F        5.439335000     -1.699027000     -3.928452000
C        3.313501000      2.206138000     -1.303819000
C        2.266368000      1.362642000     -0.979388000
C        1.001920000      1.882240000     -1.320893000
C        0.799957000      3.090078000     -1.948613000
F        4.561338000      1.814721000     -0.970467000
F       -0.124572000      1.188983000     -1.012227000
F       -0.471369000      3.482603000     -2.218520000
C        3.438895000      1.950068000      3.901183000
C        2.096703000      1.849744000      3.390861000
C        1.045714000      2.415864000      4.161476000
C        1.291681000      3.040114000      5.359093000
C        2.608893000      3.135974000      5.855385000
C        3.655473000      2.602552000      5.143550000
F       -0.237778000      2.352822000      3.747408000
F        0.288825000      3.566086000      6.076990000
F        2.814487000      3.750776000      7.026719000
F        4.889978000      2.714463000      5.652262000
C       -0.753948000     -3.165660000     -0.311838000
C       -0.161217000     -2.842904000      0.959003000
C       -0.615859000     -3.550857000      2.106424000
C       -1.591895000     -4.516506000      2.011354000
C       -2.170008000     -4.825050000      0.763409000
C       -1.753707000     -4.168870000     -0.368693000
F       -0.119550000     -3.300459000      3.324714000
F       -2.020328000     -5.169886000      3.100830000
F       -3.137809000     -5.751994000      0.703975000
F       -2.358283000     -4.474276000     -1.534165000
C        5.663468000     -2.858783000     -1.850484000
C        5.237748000     -2.957258000     -0.479312000
C        5.790884000     -3.991616000      0.324387000
C        6.708788000     -4.875732000     -0.189218000
C        7.123565000     -4.774899000     -1.533727000
C        6.613660000     -3.790219000     -2.343887000
F        5.435306000     -4.137879000      1.608664000
F        7.226564000     -5.847994000      0.573672000
F        8.019192000     -5.654061000     -2.000928000
F        7.035486000     -3.731330000     -3.616358000
C        1.881083000      3.923478000     -2.300673000
C        3.200031000      3.460265000     -1.959008000
C        4.308536000      4.286096000     -2.294799000
C        4.129324000      5.491998000     -2.929867000
C        2.833669000      5.938956000     -3.264216000
C        1.736905000      5.172480000     -2.956912000
F        5.561221000      3.915869000     -2.004844000
F        5.176553000      6.264093000     -3.244058000
F        2.695068000      7.116826000     -3.884429000
F        0.519755000      5.633260000     -3.294077000
C       -2.939433000      1.465757000     -3.613894000
C       -3.396438000      0.341799000     -4.350462000
C       -3.816222000     -0.807709000     -3.711945000
C       -2.853566000      1.443363000     -2.234148000
C       -3.215987000      0.252943000     -1.542445000
C       -3.769433000     -0.857831000     -2.296445000
C       -4.145524000     -1.872692000     -1.348035000
C       -3.719779000     -1.431899000     -0.071147000
C       -3.174886000     -0.106780000     -0.133964000
C       -7.087714000     -1.683602000      2.776821000
C       -8.322973000     -1.300700000      2.175498000
C       -8.419135000     -0.172158000      1.394606000
C       -5.943664000     -0.938089000      2.603125000
C       -5.994253000      0.249574000      1.809128000
C       -7.254659000      0.626907000      1.193109000
C       -7.026286000      1.837146000      0.459463000
C       -5.675329000      2.213580000      0.672281000
C       -4.985647000      1.242452000      1.473619000
C       -2.251238000      2.656620000      1.153916000
Si      -3.087859000      0.998787000      1.415109000
C       -2.383654000      0.055508000      2.876475000
C       -6.598247000      0.738480000     -2.511184000
C       -7.501215000     -0.467993000     -2.244828000
C       -7.664833000     -1.472472000     -3.390548000
H       -2.602364000      2.349657000     -4.146598000
H       -3.400796000      0.387426000     -5.435433000
H       -4.148696000     -1.672759000     -4.278499000
H       -2.413893000      2.276975000     -1.703359000
H       -4.516196000     -2.861461000     -1.587837000
H       -3.834790000     -2.010675000      0.837750000
H       -7.059156000     -2.571870000      3.400769000
H       -9.205611000     -1.907533000      2.355307000
H       -9.369666000      0.131323000      0.964469000
H       -5.022661000     -1.219207000      3.102840000
H       -7.769255000      2.405419000     -0.084534000
H       -5.211893000      3.092590000      0.235128000
H       -2.786050000      3.312514000      0.458789000
H       -1.239098000      2.502241000      0.772888000
H       -2.165239000      3.175550000      2.114726000
H       -2.611129000      0.570116000      3.817038000
H       -1.293840000      0.021121000      2.778146000
H       -2.745560000     -0.975107000      2.952518000
H       -6.041027000      0.638397000     -3.445810000
H       -7.150069000      1.679912000     -2.506499000
H       -8.475485000     -0.163139000     -1.849218000
H       -7.096492000     -1.117690000     -1.372130000
H       -6.691574000     -1.805686000     -3.763104000
H       -8.237852000     -2.353269000     -3.080856000
H       -8.194048000     -0.991192000     -4.219293000

95
TS-BHE1 with DP-
B        2.938758000      0.052125000      0.056432000
C        0.600042000     -3.198410000      0.487785000
C        1.332829000     -2.042310000      0.762725000
C        1.972754000     -1.275153000     -0.213729000
C        1.858525000     -1.799793000     -1.507613000
F       -0.060329000     -3.835359000      1.472528000
F        1.336116000     -1.676148000      2.063885000
F        2.463055000     -1.176410000     -2.539747000
C        3.381734000      1.818984000      3.652345000
C        3.660615000      1.171363000      2.445415000
C        2.677633000      0.763752000      1.537277000
C        1.386551000      1.121777000      1.924933000
F        4.376458000      2.169968000      4.480085000
F        4.965157000      0.956640000      2.205354000
F        0.326971000      0.838625000      1.107488000
C        3.552410000      2.387643000     -1.024405000
C        2.640374000      1.324641000     -0.973700000
C        1.490412000      1.546022000     -1.728523000
C        1.272115000      2.681069000     -2.506723000
F        4.685344000      2.326645000     -0.298852000
F        0.460970000      0.646866000     -1.744335000
F        0.129613000      2.816106000     -3.222515000
C        5.267629000     -0.491519000     -1.242590000
C        4.445138000     -0.610086000     -0.120233000
C        4.921419000     -1.505163000      0.843648000
C        6.123498000     -2.196966000      0.746060000
F        4.922843000      0.296518000     -2.283279000
F        4.186579000     -1.741765000      1.954817000
F        6.519678000     -3.032615000      1.720334000
C        0.479687000     -3.643817000     -0.820129000
C        1.129084000     -2.940370000     -1.828623000
F        1.004859000     -3.347163000     -3.107095000
F       -0.288759000     -4.705203000     -1.115956000
C        2.067729000      2.105350000      4.001809000
C        1.056202000      1.744635000      3.119681000
F       -0.239098000      1.996001000      3.428441000
F        1.779391000      2.715971000      5.159787000
C        2.219562000      3.693609000     -2.537389000
C        3.377968000      3.542355000     -1.781496000
F        4.304484000      4.511390000     -1.783089000
F        2.016637000      4.796119000     -3.272686000
C        6.916580000     -2.023412000     -0.384103000
C        6.481764000     -1.165145000     -1.385713000
F        7.228044000     -0.996291000     -2.489699000
F        8.078674000     -2.680908000     -0.506093000
Hf      -3.808033000      0.198731000      0.315728000
C       -2.726734000      3.383220000     -2.018130000
C       -3.798040000      4.083885000     -1.398044000
C       -4.919661000      3.417462000     -0.953968000
C       -2.792996000      2.024999000     -2.263312000
C       -3.969806000      1.307819000     -1.890271000
C       -5.004909000      2.011623000     -1.147738000
C       -5.997474000      1.044398000     -0.776240000
C       -5.619518000     -0.189304000     -1.351746000
C       -4.360162000     -0.082625000     -2.035947000
C       -5.496910000     -3.424409000      1.790241000
C       -4.922110000     -2.993461000      3.020837000
C       -3.792480000     -2.210750000      3.042757000
C       -4.933924000     -3.094582000      0.577834000
C       -3.738756000     -2.312036000      0.551142000
C       -3.183375000     -1.846656000      1.807825000
C       -2.008274000     -1.086900000      1.502957000
C       -1.801102000     -1.162082000      0.102022000
C       -2.865619000     -1.881757000     -0.532458000
C       -1.796143000     -1.344164000     -3.427057000
Si      -3.310668000     -1.637890000     -2.359947000
C       -4.372147000     -3.016212000     -3.081286000
C       -3.039699000      2.056394000      1.601731000
C       -3.996902000      1.684554000      2.549685000
C       -5.215637000      2.509438000      2.867952000
H       -1.841368000      3.924978000     -2.332333000
H       -3.721461000      5.159729000     -1.270417000
H       -5.736462000      3.952391000     -0.476760000
H       -1.972933000      1.532658000     -2.772609000
H       -6.915447000      1.243112000     -0.237957000
H       -6.191088000     -1.104164000     -1.247298000
H       -6.384915000     -4.049526000      1.815243000
H       -5.383868000     -3.302070000      3.954247000
H       -3.339523000     -1.903950000      3.981563000
H       -5.355772000     -3.479801000     -0.344808000
H       -1.324323000     -0.643270000      2.212736000
H       -0.976071000     -0.683566000     -0.413837000
H       -1.236480000     -2.277905000     -3.554888000
H       -1.095143000     -0.612170000     -3.016741000
H       -2.098824000     -0.999361000     -4.423391000
H       -3.851452000     -3.977813000     -3.002287000
H       -4.551854000     -2.821864000     -4.145511000
H       -5.349645000     -3.121675000     -2.599507000
H       -3.218373000      2.951836000      1.006994000
H       -1.999518000      1.781844000      1.770035000
H       -3.690580000      0.991561000      3.331638000
H       -4.931430000      0.352135000      1.794126000
H       -5.571967000      3.061779000      1.994752000
H       -6.031051000      1.904292000      3.272101000
H       -4.925950000      3.243686000      3.632301000

119
TS_BHE1 with DN-
Hf      -5.509431000     -0.018842000     -0.209322000
B        2.865176000      0.459040000     -0.021917000
C        3.681126000      4.167561000      1.099253000
C        3.657191000      2.802576000      0.944306000
C        2.906313000      2.119006000     -0.041987000
C        2.144351000      2.948741000     -0.836425000
F        4.444691000      4.701840000      2.068430000
F        4.397968000      2.081173000      1.807546000
F        1.348973000      2.404102000     -1.795438000
C        2.391105000     -0.373195000     -3.858443000
C        2.774819000      0.149202000     -2.647378000
C        2.190196000     -0.185482000     -1.400395000
C        1.191565000     -1.129858000     -1.495252000
F        3.022219000      0.032587000     -4.973724000
F        3.775163000      1.048306000     -2.672257000
F        0.568088000     -1.552152000     -0.360994000
C        2.458188000     -0.268887000      2.584204000
C        1.987840000      0.187969000      1.367135000
C        0.633171000      0.582137000      1.407437000
C       -0.190213000      0.471673000      2.497086000
F        3.751092000     -0.617156000      2.705962000
F        0.069004000      1.101754000      0.291543000
F       -1.492978000      0.851435000      2.367595000
C        4.441793000     -1.635563000      0.194656000
C        4.350265000     -0.273951000     -0.020134000
C        5.577081000      0.338451000     -0.358823000
C        6.777950000     -0.333895000     -0.429155000
F        3.299133000     -2.305655000      0.483441000
F        5.622874000      1.652507000     -0.646476000
F        7.885308000      0.355887000     -0.756251000
C        2.902849000      5.003227000      0.264655000
C        2.090295000      4.366404000     -0.737196000
C        1.277040000      5.190228000     -1.560958000
C        1.272208000      6.557516000     -1.420383000
C        2.079325000      7.177337000     -0.445686000
C        2.874281000      6.416831000      0.377948000
F        0.473655000      4.663674000     -2.502496000
F        0.496634000      7.323297000     -2.201930000
F        2.051464000      8.511593000     -0.334688000
F        3.621487000      7.047052000      1.295935000
C        1.341635000     -1.317018000     -3.938179000
C        0.709231000     -1.706136000     -2.705068000
C       -0.361772000     -2.634772000     -2.783557000
C       -0.796159000     -3.141281000     -3.984179000
C       -0.164471000     -2.764828000     -5.185322000
C        0.879963000     -1.871767000     -5.159731000
F       -1.031853000     -3.034277000     -1.680152000
F       -1.833807000     -3.991540000     -4.030531000
F       -0.605457000     -3.278791000     -6.340633000
F        1.448827000     -1.532124000     -6.324749000
C        0.285183000     -0.043211000      3.720614000
C        1.673888000     -0.415125000      3.768070000
C        2.182020000     -0.921494000      4.995979000
C        1.372878000     -1.059368000      6.101009000
C        0.011218000     -0.701263000      6.041063000
C       -0.518404000     -0.205085000      4.875117000
F        3.461817000     -1.288432000      5.123101000
F        1.861474000     -1.541412000      7.250192000
F       -0.751204000     -0.856134000      7.130134000
F       -1.826425000      0.118144000      4.849140000
C        6.855646000     -1.720425000     -0.175775000
C        5.631771000     -2.404816000      0.148989000
C        5.688849000     -3.802917000      0.400163000
C        6.877817000     -4.488352000      0.337891000
C        8.075260000     -3.813344000      0.020975000
C        8.064107000     -2.463001000     -0.228981000
F        4.583449000     -4.498625000      0.707574000
F        6.923706000     -5.806569000      0.576692000
F        9.216728000     -4.511806000     -0.029888000
F        9.226556000     -1.862563000     -0.525365000
C       -8.791488000     -2.122142000      1.316692000
C       -9.181945000     -0.855526000      1.844307000
C       -8.245793000      0.088592000      2.196261000
C       -7.464895000     -2.460989000      1.168026000
C       -6.453729000     -1.523169000      1.547082000
C       -6.862756000     -0.215744000      2.032207000
C       -5.670862000      0.530960000      2.297754000
C       -4.566396000     -0.325835000      2.067923000
C       -5.001856000     -1.601061000      1.575683000
C       -1.997171000      1.232521000     -1.986078000
C       -2.859367000      1.755974000     -2.984674000
C       -4.073107000      1.163567000     -3.267615000
C       -2.323171000      0.088765000     -1.279439000
C       -3.537334000     -0.592311000     -1.580992000
C       -4.441305000     -0.012024000     -2.559633000
C       -5.606070000     -0.851002000     -2.614972000
C       -5.382124000     -1.947481000     -1.750177000
C       -4.129417000     -1.814065000     -1.060199000
C       -4.418983000     -4.515088000      0.435833000
Si      -3.836073000     -2.731234000      0.579676000
C       -2.112732000     -2.632163000      1.304372000
C       -7.373411000      1.391624000     -0.937949000
C       -6.498139000      2.465240000     -0.810755000
C       -6.567482000      3.480062000      0.295170000
H       -9.560805000     -2.844037000      1.058713000
H      -10.238802000     -0.646067000      1.981822000
H       -8.547017000      1.041828000      2.622613000
H       -7.187188000     -3.450967000      0.820197000
H       -5.615984000      1.534128000      2.700490000
H       -3.532891000     -0.031293000      2.213428000
H       -1.048842000      1.723218000     -1.795781000
H       -2.547449000      2.638638000     -3.535398000
H       -4.721635000      1.557748000     -4.046108000
H       -1.624053000     -0.322621000     -0.563889000
H       -6.448524000     -0.729678000     -3.284870000
H       -6.088805000     -2.755884000     -1.598034000
H       -5.379162000     -4.631010000     -0.077831000
H       -4.509259000     -4.975228000      1.426827000
H       -3.675232000     -5.087991000     -0.130779000
H       -1.364590000     -3.043748000      0.623104000
H       -2.085383000     -3.208408000      2.237510000
H       -1.809354000     -1.609317000      1.543077000
H       -8.140760000      1.234860000     -0.180301000
H       -7.587045000      1.001898000     -1.929280000
H       -5.939638000      2.774853000     -1.691230000
H       -4.860669000      1.717333000     -0.239497000
H       -5.587905000      3.904507000      0.526819000
H       -7.215216000      4.298018000     -0.051124000
H       -7.010077000      3.067708000      1.205203000

101
[{SBIHfPr}{Dp}...C2H4(outersphere)]
B        2.837432000      0.388608000     -0.016449000
C        2.859675000     -3.408854000      1.296571000
C        2.634435000     -2.278353000      0.512248000
C        2.949119000     -0.979870000      0.912966000
C        3.552920000     -0.907432000      2.173991000
F        2.487013000     -4.629586000      0.852557000
F        2.056680000     -2.524869000     -0.689714000
F        3.933308000      0.290867000      2.660745000
C        6.627225000      1.674755000     -0.211921000
C        5.272272000      1.582538000      0.109936000
C        4.408983000      0.639720000     -0.452783000
C        5.026204000     -0.240748000     -1.346716000
F        7.399712000      2.612212000      0.359011000
F        4.833791000      2.474611000      1.021645000
F        4.294324000     -1.222591000     -1.925542000
C        1.300240000      1.607634000      1.881703000
C        2.123466000      1.674742000      0.755875000
C        2.192715000      2.951831000      0.184318000
C        1.550100000      4.077728000      0.692584000
F        1.051050000      0.432764000      2.510320000
F        2.907083000      3.138573000     -0.944791000
F        1.672420000      5.270214000      0.090432000
C        2.023972000      0.611742000     -2.635857000
C        1.803200000      0.203366000     -1.315189000
C        0.510325000     -0.265872000     -1.088750000
C       -0.450802000     -0.354628000     -2.075934000
F        3.197435000      1.130959000     -3.013734000
F        0.103103000     -0.633952000      0.147821000
F       -1.726765000     -0.847244000     -1.736064000
C        3.443919000     -3.279120000      2.549654000
C        3.799021000     -2.006922000      2.991242000
F        4.371468000     -1.855746000      4.194651000
F        3.663914000     -4.355273000      3.316559000
C        7.182222000      0.785791000     -1.124068000
C        6.369895000     -0.186880000     -1.699404000
F        6.888349000     -1.060748000     -2.577146000
F        8.481475000      0.860077000     -1.442990000
C        0.753214000      3.953898000      1.827418000
C        0.628002000      2.704830000      2.419948000
F       -0.190706000      2.541603000      3.478829000
F        0.098089000      5.012931000      2.321202000
C       -0.206045000      0.041570000     -3.381009000
C        1.064901000      0.533350000     -3.655570000
F        1.355166000      0.942909000     -4.894989000
F       -1.155340000     -0.025473000     -4.322761000
Hf      -3.377986000     -0.300529000     -0.278631000
C       -5.758553000      3.219613000     -1.304869000
C       -4.656741000      3.502800000     -2.162187000
C       -3.382178000      3.086183000     -1.847745000
C       -5.596524000      2.519043000     -0.130131000
C       -4.293357000      2.083887000      0.240772000
C       -3.178649000      2.372809000     -0.637872000
C       -1.994407000      1.864511000     -0.013021000
C       -2.362003000      1.338341000      1.244904000
C       -3.788416000      1.404581000      1.420870000
C       -0.798123000     -2.752145000      2.166291000
C       -0.813227000     -3.571813000      1.000600000
C       -1.900805000     -3.599541000      0.158698000
C       -1.863609000     -1.947244000      2.493396000
C       -3.022283000     -1.959303000      1.661764000
C       -3.036088000     -2.804037000      0.485409000
C       -4.322108000     -2.655502000     -0.131306000
C       -5.093718000     -1.793689000      0.684608000
C       -4.311637000     -1.297335000      1.779014000
C       -6.522165000      0.617404000      2.813538000
Si      -4.665114000      0.319896000      2.697559000
C       -3.862530000      0.462344000      4.393705000
C        0.725970000     -5.188694000     -2.283426000
C        0.012562000     -6.308350000     -2.159864000
C       -4.812878000     -0.164984000     -2.018436000
C       -4.457947000     -1.049256000     -3.238713000
C       -5.535778000     -1.005526000     -4.333659000
H       -6.745048000      3.579641000     -1.582549000
H       -4.829848000      4.070081000     -3.072030000
H       -2.539840000      3.323867000     -2.491307000
H       -6.442758000      2.338093000      0.524459000
H       -0.982715000      1.978734000     -0.380348000
H       -1.661597000      0.924012000      1.959371000
H        0.082052000     -2.758990000      2.801294000
H        0.055465000     -4.181377000      0.776747000
H       -1.901222000     -4.237014000     -0.720694000
H       -1.838111000     -1.342381000      3.393576000
H       -4.671590000     -3.180460000     -1.010144000
H       -6.116467000     -1.504924000      0.472192000
H       -6.956768000     -0.058317000      3.559996000
H       -7.048485000      0.444596000      1.868656000
H       -6.734822000      1.643838000      3.134756000
H       -4.229574000      1.366418000      4.894685000
H       -2.771736000      0.543329000      4.345518000
H       -4.114325000     -0.396246000      5.027251000
H        0.640933000     -4.554319000     -3.163330000
H        1.428267000     -4.861813000     -1.522453000
H        0.106367000     -6.953415000     -1.289088000
H       -0.681673000     -6.637480000     -2.930121000
H       -4.887155000      0.872874000     -2.364098000
H       -5.823810000     -0.431641000     -1.674464000
H       -4.306978000     -2.096635000     -2.942597000
H       -3.506068000     -0.720556000     -3.672881000
H       -5.253113000     -1.622103000     -5.195695000
H       -6.496942000     -1.374776000     -3.955200000
H       -5.691035000      0.019842000     -4.689554000

125
[{SBIHfPr}{DN}...C2H4(innersphere)]
B        2.477506000     -0.162609000      0.382035000
C        1.105153000      2.568491000     -2.244665000
C        1.231391000      1.433195000     -1.479531000
C        2.316203000      1.155397000     -0.625178000
C        3.250161000      2.176758000     -0.585551000
F        0.015444000      2.691828000     -3.040955000
F        0.197387000      0.553625000     -1.592979000
F        4.311726000      2.024052000      0.232370000
C        2.984708000      1.487040000      4.013000000
C        3.219095000      0.841750000      2.816778000
C        2.211552000      0.533402000      1.872528000
C        0.959950000      0.983852000      2.237977000
F        4.023468000      1.728350000      4.828438000
F        4.497714000      0.515564000      2.576476000
F       -0.067660000      0.795482000      1.351699000
C        4.834406000     -0.834770000     -0.794041000
C        3.940098000     -0.929607000      0.252272000
C        4.285390000     -1.905645000      1.217166000
C        5.414933000     -2.684238000      1.173045000
F        4.584811000      0.030820000     -1.801385000
F        3.455010000     -2.100880000      2.264245000
F        5.633531000     -3.574218000      2.158057000
C        0.660701000     -2.129136000      0.919076000
C        1.431898000     -1.408191000      0.028727000
C        1.383565000     -1.904933000     -1.296834000
C        0.590915000     -2.946854000     -1.712106000
F        0.663266000     -1.790171000      2.226173000
F        2.142289000     -1.315484000     -2.240255000
F        0.605906000     -3.303872000     -3.014721000
C        2.070451000      3.592793000     -2.199434000
C        3.197937000      3.385063000     -1.329787000
C        4.187586000      4.405124000     -1.264841000
C        4.070705000      5.556598000     -2.006940000
C        2.958120000      5.755617000     -2.852227000
C        1.981387000      4.795645000     -2.944697000
F        5.262735000      4.278321000     -0.479020000
F        5.004610000      6.512449000     -1.939926000
F        2.872502000      6.892101000     -3.552668000
F        0.929713000      5.024264000     -3.752769000
C        1.685272000      1.891835000      4.385075000
C        0.618172000      1.618806000      3.457083000
C       -0.693550000      2.002951000      3.839019000
C       -0.952561000      2.625964000      5.032973000
C        0.099565000      2.905450000      5.929732000
C        1.385873000      2.541919000      5.612248000
F       -1.763975000      1.744745000      3.041673000
F       -2.205501000      2.970127000      5.366386000
F       -0.181425000      3.516583000      7.086283000
F        2.354915000      2.816123000      6.493653000
C        6.334612000     -2.558520000      0.106168000
C        6.031241000     -1.596956000     -0.919784000
C        6.943550000     -1.463812000     -2.001441000
C        8.084449000     -2.228782000     -2.070040000
C        8.375942000     -3.168618000     -1.061822000
C        7.520128000     -3.329093000      0.001206000
F        6.728622000     -0.587457000     -2.993117000
F        8.937918000     -2.093947000     -3.093940000
F        9.494757000     -3.897332000     -1.158640000
F        7.835242000     -4.235360000      0.939185000
C       -0.261498000     -3.614530000     -0.805643000
C       -0.198417000     -3.212869000      0.573705000
C       -1.047582000     -3.878662000      1.499152000
C       -1.916761000     -4.863979000      1.093039000
C       -2.000448000     -5.224705000     -0.265718000
C       -1.190108000     -4.613533000     -1.190017000
F       -1.067988000     -3.541503000      2.797248000
F       -2.741132000     -5.454558000      1.970427000
F       -2.911572000     -6.132084000     -0.643907000
F       -1.356664000     -4.933289000     -2.489192000
Hf      -4.702798000      0.333588000     -0.385271000
C       -5.661561000     -3.792471000      0.943817000
C       -5.362067000     -3.250537000      2.228514000
C       -4.476353000     -2.206755000      2.375046000
C       -5.083111000     -3.292171000     -0.201015000
C       -4.152772000     -2.220091000     -0.091982000
C       -3.852593000     -1.675928000      1.214744000
C       -2.846819000     -0.674426000      1.046163000
C       -2.480180000     -0.660207000     -0.322628000
C       -3.307067000     -1.563042000     -1.070091000
C       -2.988362000      3.479089000     -3.159830000
C       -4.086002000      4.243467000     -2.660238000
C       -5.239348000      3.637367000     -2.217755000
C       -3.044036000      2.104963000     -3.220979000
C       -4.231025000      1.434602000     -2.798591000
C       -5.339335000      2.218221000     -2.291181000
C       -6.413883000      1.318388000     -2.023606000
C       -6.001261000      0.022091000     -2.435158000
C       -4.638185000      0.046060000     -2.877331000
C       -4.384540000     -2.970006000     -3.690646000
Si      -3.507657000     -1.477594000     -2.949795000
C       -1.874315000     -1.181402000     -3.826685000
C       -2.918554000      2.482851000      0.234565000
C       -3.987170000      2.845074000      0.974812000
C       -6.622708000     -0.327440000      0.589860000
C       -6.396761000      0.623963000      1.757171000
C       -7.504798000      1.653435000      2.014016000
H       -6.343112000     -4.635398000      0.876669000
H       -5.822346000     -3.695228000      3.106042000
H       -4.214332000     -1.826386000      3.358280000
H       -5.291447000     -3.744948000     -1.163992000
H       -2.353983000     -0.128441000      1.837943000
H       -1.679333000     -0.061865000     -0.735343000
H       -2.089383000      3.990456000     -3.488151000
H       -4.006234000      5.326812000     -2.643283000
H       -6.083791000      4.227385000     -1.870305000
H       -2.201528000      1.547126000     -3.610227000
H       -7.405271000      1.594679000     -1.687879000
H       -6.625305000     -0.863075000     -2.386331000
H       -5.415624000     -3.096748000     -3.344392000
H       -3.827306000     -3.886380000     -3.461120000
H       -4.415747000     -2.867921000     -4.782128000
H       -2.042546000     -0.844725000     -4.856890000
H       -1.308793000     -2.118618000     -3.870480000
H       -1.231356000     -0.450446000     -3.327870000
H       -2.051481000      2.025518000      0.696691000
H       -2.837174000      2.753654000     -0.811869000
H       -4.808626000      3.415686000      0.547994000
H       -3.991294000      2.694206000      2.050875000
H       -6.692142000     -1.367286000      0.905881000
H       -7.516422000     -0.069598000      0.017382000
H       -5.448938000      1.231241000      1.614094000
H       -6.158521000      0.063291000      2.668453000
H       -7.722836000      2.236898000      1.111814000
H       -8.426891000      1.139625000      2.305560000
H       -7.236203000      2.351142000      2.815449000


101
[{SBIHfPr}{Dp}...C2H4(innersphere)]
B        3.212801000     -0.017336000     -0.114531000
C        1.042255000      2.926657000      1.580649000
C        1.687052000      1.703867000      1.371530000
C        2.298605000      1.345621000      0.168004000
C        2.239398000      2.343331000     -0.813288000
F        0.406033000      3.173035000      2.743892000
F        1.646240000      0.857744000      2.423193000
F        2.811208000      2.132048000     -2.015339000
C        6.773074000      1.525118000     -1.151761000
C        5.536597000      0.880650000     -1.218793000
C        4.738629000      0.623449000     -0.102194000
C        5.265281000      1.107914000      1.099970000
F        7.493682000      1.732487000     -2.266090000
F        5.144149000      0.520146000     -2.458932000
F        4.559534000      0.955967000      2.244686000
C        1.621264000     -0.682708000     -2.232275000
C        2.815336000     -0.800644000     -1.525837000
C        3.657032000     -1.805248000     -2.021509000
C        3.371484000     -2.594051000     -3.132480000
F        0.656133000      0.206851000     -1.853193000
F        4.824066000     -2.061004000     -1.400214000
F        4.234968000     -3.530463000     -3.550974000
C        3.995338000     -1.964209000      1.632102000
C        2.984633000     -1.230282000      1.001466000
C        1.702550000     -1.713330000      1.267769000
C        1.410397000     -2.782658000      2.103523000
F        5.293797000     -1.671987000      1.444855000
F        0.619280000     -1.124821000      0.671759000
F        0.132947000     -3.174311000      2.311642000
C        1.004426000      3.872628000      0.566716000
C        1.610721000      3.575492000     -0.649492000
F        1.576452000      4.471947000     -1.649144000
F        0.348143000      5.032412000      0.740306000
C        7.256901000      1.964514000      0.073706000
C        6.490556000      1.754148000      1.216245000
F        6.935041000      2.181912000      2.409457000
F        8.440811000      2.588289000      0.155241000
C        2.166275000     -2.417443000     -3.807268000
C        1.284856000     -1.450223000     -3.345472000
F        0.092601000     -1.271184000     -3.958346000
F        1.859784000     -3.170211000     -4.872499000
C        2.451540000     -3.460876000      2.727242000
C        3.754221000     -3.045976000      2.483315000
F        4.775018000     -3.695148000      3.061148000
F        2.198907000     -4.498430000      3.537146000
Hf      -3.572281000      0.119266000      0.269504000
C       -3.629933000     -4.202661000      0.729685000
C       -2.252970000     -4.094760000      0.384717000
C       -1.802184000     -3.089301000     -0.440554000
C       -4.567234000     -3.308307000      0.259343000
C       -4.145252000     -2.261921000     -0.607544000
C       -2.742400000     -2.157773000     -0.950499000
C       -2.595974000     -1.055507000     -1.852299000
C       -3.884749000     -0.532753000     -2.101143000
C       -4.871718000     -1.222785000     -1.317878000
C       -4.609324000      4.116471000     -1.309896000
C       -3.918057000      4.568481000     -0.146255000
C       -3.866125000      3.801438000      0.996048000
C       -5.257363000      2.901163000     -1.333047000
C       -5.263387000      2.090113000     -0.158142000
C       -4.543543000      2.549366000      1.013322000
C       -4.746581000      1.584335000      2.048634000
C       -5.636954000      0.606590000      1.548161000
C       -5.951211000      0.858140000      0.171711000
C       -7.771866000     -1.639341000     -0.112729000
Si      -6.577405000     -0.485394000     -1.001117000
C       -7.359211000      0.164088000     -2.587274000
C       -1.703621000      1.939554000     -1.001924000
C       -1.388407000      1.476545000      0.227612000
C       -2.899647000     -0.959864000      2.124841000
C       -1.917069000     -0.222315000      3.070121000
C       -1.667746000     -0.998025000      4.373503000
H       -3.945919000     -5.018122000      1.374086000
H       -1.548366000     -4.813500000      0.790003000
H       -0.752579000     -3.001258000     -0.699020000
H       -5.615954000     -3.426402000      0.511668000
H       -1.674618000     -0.771412000     -2.342933000
H       -4.093180000      0.292773000     -2.773370000
H       -4.634433000      4.755560000     -2.187775000
H       -3.430699000      5.538887000     -0.165546000
H       -3.354016000      4.158661000      1.885354000
H       -5.810480000      2.592701000     -2.214419000
H       -4.367822000      1.641992000      3.060109000
H       -5.992826000     -0.243353000      2.119488000
H       -7.952236000     -2.544879000     -0.703875000
H       -8.736626000     -1.136734000      0.025977000
H       -7.419220000     -1.949833000      0.876386000
H       -8.194610000      0.839322000     -2.367487000
H       -7.754860000     -0.676269000     -3.170435000
H       -6.652905000      0.698843000     -3.230839000
H       -1.317899000      1.457909000     -1.892856000
H       -2.299684000      2.837179000     -1.135392000
H       -1.653414000      2.036424000      1.121920000
H       -0.714949000      0.630209000      0.346700000
H       -2.447205000     -1.921194000      1.857381000
H       -3.804402000     -1.214027000      2.700697000
H       -2.283625000      0.782519000      3.325130000
H       -0.951394000     -0.079336000      2.573474000
H       -2.601552000     -1.153556000      4.928440000
H       -1.233591000     -1.979421000      4.156448000
H       -0.971577000     -0.456381000      5.025057000

101
[{SBIHfPr}{Dp}...C2H4]‡
B       -3.455797000      0.073323000      0.066768000
C       -1.735890000     -3.497095000     -0.583868000
C       -2.111267000     -2.299824000      0.024418000
C       -2.777104000     -1.269065000     -0.639729000
C       -3.037117000     -1.544554000     -1.988759000
F       -1.096168000     -4.450010000      0.131718000
F       -1.764423000     -2.198328000      1.331212000
F       -3.703479000     -0.642587000     -2.737169000
C       -7.353373000     -0.453499000     -0.737894000
C       -6.049751000      0.045123000     -0.757732000
C       -5.048308000     -0.376190000      0.120087000
C       -5.451730000     -1.380300000      1.006385000
F       -8.270626000      0.004028000     -1.605981000
F       -5.806492000      0.977368000     -1.702578000
F       -4.555980000     -1.899959000      1.877933000
C       -2.142476000      1.713355000     -1.669357000
C       -3.176754000      1.484331000     -0.763345000
C       -3.918810000      2.632383000     -0.457761000
C       -3.696619000      3.886062000     -1.020227000
F       -1.280369000      0.722707000     -2.029157000
F       -4.915182000      2.561794000      0.446859000
F       -4.457103000      4.937851000     -0.680607000
C       -3.548683000      0.845844000      2.682625000
C       -2.816317000      0.454728000      1.556053000
C       -1.437009000      0.587000000      1.718880000
C       -0.816614000      1.046869000      2.871931000
F       -4.891570000      0.816537000      2.687566000
F       -0.596312000      0.268049000      0.690130000
F        0.537067000      1.163322000      2.931710000
C       -1.997073000     -3.708802000     -1.929678000
C       -2.659196000     -2.713952000     -2.642625000
F       -2.929577000     -2.894405000     -3.945083000
F       -1.617557000     -4.848627000     -2.528017000
C       -7.703079000     -1.435618000      0.179848000
C       -6.737292000     -1.906673000      1.063950000
F       -7.051911000     -2.864107000      1.952530000
F       -8.950205000     -1.927484000      0.210357000
C       -2.657603000      4.050780000     -1.931134000
C       -1.877420000      2.949994000     -2.255584000
F       -0.835069000      3.091629000     -3.103237000
F       -2.404596000      5.251017000     -2.474082000
C       -1.586536000      1.405931000      3.971515000
C       -2.967708000      1.300860000      3.869929000
F       -3.735586000      1.649772000      4.911913000
F       -1.006601000      1.850900000      5.095065000
Hf       3.938473000     -0.098860000     -0.287169000
C        3.293823000     -4.395732000     -0.330225000
C        1.975247000     -4.040488000      0.082779000
C        1.735886000     -2.900939000      0.818990000
C        4.385017000     -3.624503000     -0.001684000
C        4.189761000     -2.448496000      0.784796000
C        2.841255000     -2.078886000      1.176769000
C        2.931414000     -0.885183000      1.956139000
C        4.304922000     -0.567979000      2.097026000
C        5.118626000     -1.504763000      1.368746000
C        5.820471000      3.726010000      0.564712000
C        5.158084000      4.153609000     -0.625111000
C        4.885517000      3.274775000     -1.645860000
C        6.232913000      2.424992000      0.727400000
C        5.994258000      1.480798000     -0.320228000
C        5.282654000      1.913516000     -1.507871000
C        5.192755000      0.791037000     -2.384729000
C        5.908737000     -0.278501000     -1.789296000
C        6.405761000      0.103074000     -0.499155000
C        7.823086000     -2.593436000      0.107864000
Si       6.891848000     -1.132188000      0.847722000
C        7.887454000     -0.393088000      2.266243000
C        2.251106000      1.418125000     -0.160338000
C        1.803813000     -0.155570000     -1.841290000
C        2.693889000     -1.222892000     -1.980605000
H        3.434839000     -5.308603000     -0.901946000
H        1.143834000     -4.683411000     -0.182003000
H        0.730430000     -2.650209000      1.144170000
H        5.384451000     -3.935081000     -0.287491000
H        2.104329000     -0.366732000      2.422205000
H        4.683387000      0.269595000      2.673849000
H        6.022824000      4.455035000      1.343923000
H        4.880027000      5.198604000     -0.725375000
H        4.409715000      3.613098000     -2.561486000
H        6.779641000      2.129941000      1.616560000
H        4.743941000      0.789796000     -3.370490000
H        6.038109000     -1.256636000     -2.240824000
H        7.856759000     -3.434858000      0.809795000
H        8.857668000     -2.296229000     -0.102226000
H        7.391685000     -2.955580000     -0.831071000
H        7.318501000      0.319570000      2.872061000
H        8.786183000      0.115599000      1.898216000
H        8.212576000     -1.198252000      2.936290000
H        3.185279000      1.780965000      0.397478000
H        1.558616000      1.073414000      0.606612000
H        0.875445000     -0.265969000     -1.291322000
H        1.832026000      0.674840000     -2.537463000
H        3.349906000     -1.241349000     -2.846996000
H        2.412688000     -2.191554000     -1.578001000
C        1.638874000      2.606575000     -0.889115000
H        2.295762000      2.952789000     -1.694273000
H        0.714600000      2.267253000     -1.363796000
C        1.306438000      3.778384000      0.047319000
H        2.213463000      4.201142000      0.495340000
H        0.647489000      3.455741000      0.860807000
H        0.796338000      4.575028000     -0.505266000

125
[{SBIHfPr}{DN}...C2H4]‡
Hf      -4.333375000     -0.124249000     -1.017773000
B        2.459193000      0.071887000      0.410104000
C        1.121224000     -2.397745000     -2.483113000
C        1.251087000     -1.322183000     -1.634550000
C        2.291573000     -1.163799000     -0.696588000
C        3.163580000     -2.238521000     -0.665036000
F        0.072857000     -2.425552000     -3.344199000
F        0.272799000     -0.380464000     -1.745590000
F        4.166255000     -2.208172000      0.236775000
C        2.373597000     -1.943151000      3.891974000
C        2.814467000     -1.217048000      2.804065000
C        1.961541000     -0.695041000      1.803081000
C        0.632391000     -1.005976000      1.998230000
F        3.278111000     -2.388088000      4.778488000
F        4.139731000     -1.026890000      2.730861000
F       -0.265106000     -0.582077000      1.055378000
C        0.882254000      2.214606000      0.969558000
C        1.580148000      1.440304000      0.062051000
C        1.626871000      1.993609000     -1.240738000
C        0.982697000      3.146571000     -1.622331000
F        0.775838000      1.799496000      2.250116000
F        2.324292000      1.352200000     -2.197795000
F        1.037450000      3.529091000     -2.914830000
C        4.943984000      0.628657000     -0.522047000
C        3.993272000      0.695177000      0.476651000
C        4.365774000      1.512806000      1.569935000
C        5.568146000      2.166007000      1.683807000
F        4.679860000     -0.085304000     -1.638963000
F        3.488944000      1.681434000      2.582160000
F        5.804987000      2.909587000      2.779601000
C        2.035650000     -3.469670000     -2.455317000
C        3.107527000     -3.385202000     -1.499972000
C        4.043216000     -4.455509000     -1.446378000
C        3.929388000     -5.540406000     -2.282960000
C        2.874694000     -5.616892000     -3.216940000
C        1.950603000     -4.604999000     -3.300904000
F        5.064466000     -4.441709000     -0.582103000
F        4.812743000     -6.543991000     -2.227751000
F        2.792312000     -6.688479000     -4.013792000
F        0.959343000     -4.716150000     -4.201497000
C        1.003248000     -2.225213000      4.079998000
C        0.087587000     -1.727317000      3.086879000
C       -1.291875000     -1.999320000      3.272869000
C       -1.755517000     -2.719341000      4.342712000
C       -0.854770000     -3.211651000      5.310022000
C        0.491646000     -2.965716000      5.179618000
F       -2.224192000     -1.547359000      2.394110000
F       -3.072113000     -2.958148000      4.482648000
F       -1.333561000     -3.911234000      6.345318000
F        1.313760000     -3.445912000      6.120055000
C        0.259046000      3.918375000     -0.685250000
C        0.218665000      3.439344000      0.670208000
C       -0.511248000      4.199713000      1.624368000
C       -1.161346000      5.358244000      1.267466000
C       -1.122605000      5.818574000     -0.063791000
C       -0.430533000      5.111999000     -1.017107000
F       -0.606458000      3.810753000      2.903787000
F       -1.851440000      6.062822000      2.174572000
F       -1.777484000      6.942168000     -0.381761000
F       -0.437913000      5.571043000     -2.279864000
C        6.542318000      2.066500000      0.663939000
C        6.216121000      1.267759000     -0.486962000
C        7.183077000      1.162919000     -1.523482000
C        8.396252000      1.804384000     -1.433828000
C        8.709601000      2.585493000     -0.303871000
C        7.802957000      2.713082000      0.720707000
F        6.950849000      0.434402000     -2.624833000
F        9.300720000      1.697761000     -2.416452000
F        9.899346000      3.196633000     -0.248044000
F        8.141238000      3.466248000      1.778319000
C       -4.948177000     -3.874294000      1.170995000
C       -5.229061000     -4.379646000     -0.133721000
C       -5.759650000     -3.571898000     -1.114121000
C       -5.194247000     -2.562136000      1.503641000
C       -5.761657000     -1.692633000      0.524460000
C       -6.041763000     -2.212869000     -0.802171000
C       -6.636943000     -1.159183000     -1.559926000
C       -6.772474000     -0.038027000     -0.704226000
C       -6.207975000     -0.315532000      0.588342000
C       -5.200608000      3.911030000     -2.308587000
C       -3.963281000      3.792357000     -3.009818000
C       -2.953353000      2.982903000     -2.546607000
C       -5.422316000      3.242580000     -1.127212000
C       -4.392036000      2.407021000     -0.593744000
C       -3.156573000      2.254548000     -1.337827000
C       -2.307037000      1.384675000     -0.587205000
C       -2.962801000      1.093651000      0.634382000
C       -4.271256000      1.679645000      0.657690000
C       -5.016286000      0.470424000      3.421398000
Si      -5.677522000      1.071967000      1.766821000
C       -7.064562000      2.320150000      2.028832000
C       -4.066875000     -0.298048000     -3.298359000
C       -2.750755000     -1.857376000     -0.832786000
C       -2.650931000     -1.744215000     -2.224996000
H       -4.534340000     -4.543858000      1.919125000
H       -5.028556000     -5.425691000     -0.346944000
H       -5.997770000     -3.968511000     -2.097516000
H       -4.977769000     -2.206819000      2.504326000
H       -7.008004000     -1.233379000     -2.574795000
H       -7.225938000      0.902360000     -0.996825000
H       -5.965869000      4.574024000     -2.701955000
H       -3.811934000      4.378537000     -3.911552000
H       -1.994582000      2.939346000     -3.054572000
H       -6.344507000      3.395390000     -0.575973000
H       -1.302586000      1.083085000     -0.849416000
H       -2.538670000      0.472517000      1.411914000
H       -4.708553000      1.333626000      4.024023000
H       -4.150243000     -0.191433000      3.329353000
H       -5.792876000     -0.062639000      3.982714000
H       -7.612220000      2.563978000      1.112596000
H       -6.674057000      3.255135000      2.447589000
H       -7.791096000      1.913441000      2.742739000
H       -4.777273000     -1.022471000     -3.707342000
H       -4.707801000      0.598419000     -2.991601000
H       -1.946131000     -1.448272000     -0.229841000
H       -3.260760000     -2.723870000     -0.422978000
H       -3.111106000     -2.492397000     -2.862036000
H       -1.826902000     -1.196022000     -2.658925000
C       -3.113275000      0.184364000     -4.400325000
H       -3.617672000      0.976560000     -4.969528000
H       -2.225434000      0.652970000     -3.960884000
C       -2.685991000     -0.911611000     -5.388349000
H       -3.558845000     -1.418925000     -5.817867000
H       -2.042606000     -1.666816000     -4.928347000
H       -2.120817000     -0.468179000     -6.214675000


101
[{SBIHfPe}{Dp}
Hf       2.621168000     -0.378609000     -0.038432000
C        2.556150000     -4.480872000     -1.608849000
C        1.460588000     -3.950842000     -2.351723000
C        1.404143000     -2.619941000     -2.694620000
C        3.591264000     -3.680401000     -1.185066000
C        3.583014000     -2.296351000     -1.528712000
C        2.480406000     -1.772524000     -2.305954000
C        2.759082000     -0.394325000     -2.578846000
C        4.034373000     -0.103014000     -2.037523000
C        4.555328000     -1.235741000     -1.330212000
C        4.108487000      2.967645000      2.458128000
C        2.864870000      2.787771000      3.129177000
C        2.252347000      1.556170000      3.186123000
C        4.745734000      1.920392000      1.831079000
C        4.152750000      0.627198000      1.875075000
C        2.892419000      0.453812000      2.564023000
C        2.544775000     -0.932723000      2.484135000
C        3.606795000     -1.606904000      1.837702000
C        4.599063000     -0.666919000      1.390877000
C        7.093783000      0.247749000     -0.333003000
Si       5.846285000     -1.112628000      0.044079000
C        6.743589000     -2.724836000      0.428214000
C        2.171609000      1.777318000     -0.364681000
C        2.969201000      2.805163000     -1.184676000
C        2.434569000      4.243778000     -1.082179000
C        3.208483000      5.240682000     -1.955356000
C        2.679793000      6.674559000     -1.840304000
B       -2.693180000     -0.035463000      0.113066000
C       -1.964380000      1.684229000      3.605520000
C       -1.873973000      1.141697000      2.330447000
C       -2.958684000      0.669364000      1.588251000
C       -4.180091000      0.741129000      2.264648000
F       -0.866663000      2.122475000      4.256761000
F       -0.618679000      1.069486000      1.801061000
F       -5.313913000      0.274617000      1.712770000
C       -6.065327000      0.631025000     -1.850840000
C       -4.950280000      0.728444000     -1.025386000
C       -4.053415000     -0.318580000     -0.786001000
C       -4.342828000     -1.487606000     -1.492482000
F       -6.887145000      1.677397000     -2.022586000
F       -4.744522000      1.928250000     -0.440149000
F       -3.540850000     -2.574506000     -1.404776000
C       -2.689019000     -2.429594000      1.234502000
C       -1.924300000     -1.446510000      0.579270000
C       -0.582604000     -1.779340000      0.542941000
C       -0.018833000     -2.957655000      1.014633000
F       -4.006056000     -2.237046000      1.400138000
F        0.383987000     -0.898276000     -0.029507000
F        1.306973000     -3.181540000      0.883618000
C       -1.265003000      0.345145000     -2.083203000
C       -1.813290000      0.906193000     -0.927002000
C       -1.718199000      2.300985000     -0.874468000
C       -1.116593000      3.069982000     -1.872528000
F       -1.323911000     -0.997671000     -2.270125000
F       -2.207884000      2.996897000      0.166375000
F       -1.031492000      4.403960000     -1.745504000
C       -3.207994000      1.757246000      4.224691000
C       -4.321956000      1.279788000      3.545716000
F       -5.526098000      1.326776000      4.132083000
F       -3.323952000      2.269910000      5.455963000
C       -6.319410000     -0.566835000     -2.512377000
C       -5.447781000     -1.633139000     -2.331498000
F       -5.668165000     -2.793140000     -2.971069000
F       -7.383719000     -0.686591000     -3.316713000
C       -0.826756000     -3.901739000      1.626421000
C       -2.187097000     -3.624858000      1.739640000
F       -2.993257000     -4.507630000      2.335737000
F       -0.307613000     -5.039779000      2.097731000
C       -0.552184000      2.452802000     -2.981226000
C       -0.632471000      1.069041000     -3.086562000
F       -0.056362000      0.438015000     -4.132494000
F        0.091366000      3.171498000     -3.911381000
H        2.568917000     -5.542049000     -1.376918000
H        0.663534000     -4.619630000     -2.663772000
H        0.576578000     -2.216082000     -3.266971000
H        4.427400000     -4.105901000     -0.639644000
H        2.147741000      0.265626000     -3.178557000
H        4.565087000      3.953416000      2.453082000
H        2.397686000      3.641287000      3.611741000
H        1.304205000      1.429549000      3.695305000
H        5.704883000      2.069208000      1.346651000
H        1.677181000     -1.393485000      2.939844000
H        6.625805000      1.183359000     -0.656390000
H        7.712300000      0.466667000      0.545381000
H        7.764675000     -0.079486000     -1.136462000
H        7.231816000     -3.128341000     -0.466752000
H        7.521692000     -2.540402000      1.178921000
H        6.082362000     -3.498996000      0.830937000
H        3.641998000     -2.675811000      1.667861000
H        4.521097000      0.861406000     -2.103471000
H        4.018623000      2.810046000     -0.853953000
H        2.978972000      2.512698000     -2.244002000
H        1.375315000      4.268270000     -1.364053000
H        2.477514000      4.564891000     -0.031323000
H        1.952911000      2.205652000      0.621941000
H        1.184548000      1.636269000     -0.848686000
H        4.273970000      5.218365000     -1.681839000
H        3.155611000      4.916594000     -3.004602000
H        1.625751000      6.729861000     -2.137487000
H        2.751681000      7.042145000     -0.809142000
H        3.244666000      7.362517000     -2.479937000


125
[{SBIHfPe}{DN}
Hf      -3.459553000     -0.510832000     -0.330989000
C       -5.335165000      3.544001000     -0.677642000
C       -4.158254000      3.837645000     -1.425848000
C       -3.495978000      2.855286000     -2.126941000
C       -5.855710000      2.270610000     -0.621628000
C       -5.212163000      1.228778000     -1.347212000
C       -4.020400000      1.537604000     -2.107552000
C       -3.614047000      0.342653000     -2.777638000
C       -4.576371000     -0.655859000     -2.502020000
C       -5.556934000     -0.163075000     -1.571422000
C       -3.090784000     -4.814005000     -1.089627000
C       -1.979602000     -4.680529000     -0.205053000
C       -1.951200000     -3.712392000      0.771703000
C       -4.184358000     -3.985274000     -0.997903000
C       -4.212685000     -2.982192000      0.015536000
C       -3.075198000     -2.847726000      0.902977000
C       -3.385519000     -1.823964000      1.853136000
C       -4.711364000     -1.398140000      1.598387000
C       -5.241617000     -2.051976000      0.438751000
C       -7.518805000     -2.590177000     -1.709060000
Si      -6.657981000     -1.341627000     -0.590699000
C       -7.915263000     -0.480739000      0.516256000
C       -3.104992000      1.205416000      1.077325000
C       -3.944495000      1.614979000      2.301507000
C       -3.460061000      2.906785000      2.980378000
C       -4.284161000      3.310320000      4.209999000
C       -3.770343000      4.594217000      4.871923000
B        1.988399000      0.177951000      0.346373000
C        1.199128000     -2.554407000      3.096018000
C        1.138540000     -1.524445000      2.194992000
C        2.247102000     -0.954003000      1.531271000
C        3.450260000     -1.548037000      1.857406000
F        0.044176000     -3.031477000      3.613924000
F       -0.107909000     -1.053092000      1.910938000
F        4.575434000     -1.133140000      1.244627000
C        5.285571000      2.350985000      0.450682000
C        4.191538000      1.584025000      0.766717000
C        3.345217000      0.962022000     -0.182233000
C        3.681771000      1.227210000     -1.493512000
F        6.016604000      2.883877000      1.444839000
F        3.913920000      1.433717000      2.078343000
F        2.908580000      0.727652000     -2.487476000
C        0.542166000      2.343964000     -0.099920000
C        1.058283000      1.462244000      0.829313000
C        0.908648000      1.887611000      2.169807000
C        0.311415000      3.073958000      2.535783000
F        0.627642000      2.001574000     -1.411979000
F        1.352108000      1.117893000      3.178800000
F        0.186079000      3.356089000      3.845222000
C        2.048812000     -1.712706000     -1.514425000
C        1.280760000     -0.788530000     -0.814666000
C       -0.083478000     -0.947784000     -1.079431000
C       -0.631755000     -1.872964000     -1.921958000
F        3.370710000     -1.723597000     -1.285771000
F       -1.057635000     -0.162866000     -0.444539000
F       -2.007235000     -1.919043000     -1.967858000
C        2.440116000     -3.134083000      3.444285000
C        3.613323000     -2.603781000      2.802349000
C        4.871347000     -3.174057000      3.138242000
C        4.967409000     -4.201297000      4.048935000
C        3.813069000     -4.716014000      4.671861000
C        2.577363000     -4.192620000      4.375807000
F        6.006859000     -2.731421000      2.585856000
F        6.156539000     -4.729420000      4.359170000
F        3.941254000     -5.714663000      5.551476000
F        1.500332000     -4.706647000      4.989938000
C        5.636077000      2.586500000     -0.899274000
C        4.798352000      2.003886000     -1.913022000
C        5.134124000      2.237851000     -3.273908000
C        6.226919000      2.998603000     -3.617620000
C        7.043787000      3.566992000     -2.620119000
C        6.754263000      3.365025000     -1.291926000
F        4.400691000      1.723611000     -4.272411000
F        6.534573000      3.211172000     -4.903589000
F        8.099730000      4.301521000     -2.988460000
F        7.557391000      3.923490000     -0.374775000
C       -0.190841000      3.971229000      1.569292000
C       -0.075907000      3.587190000      0.187556000
C       -0.594426000      4.470680000     -0.795989000
C       -1.207530000      5.647284000     -0.444073000
C       -1.320965000      6.020034000      0.911005000
C       -0.818654000      5.202028000      1.893223000
F       -0.536652000      4.166963000     -2.105438000
F       -1.753409000      6.439739000     -1.380562000
F       -1.933129000      7.169491000      1.217123000
F       -0.958518000      5.584985000      3.170387000
C        0.152189000     -2.763634000     -2.668104000
C        1.571748000     -2.669081000     -2.451542000
C        2.412840000     -3.556625000     -3.180697000
C        1.884355000     -4.472004000     -4.061110000
C        0.489195000     -4.554496000     -4.264986000
C       -0.356973000     -3.714950000     -3.584544000
F        3.739296000     -3.525252000     -3.038613000
F        2.678775000     -5.299575000     -4.743521000
F        0.013497000     -5.451788000     -5.130774000
F       -1.680863000     -3.802589000     -3.805865000
H       -5.836931000      4.351428000     -0.151873000
H       -3.786783000      4.857493000     -1.454334000
H       -2.601987000      3.084013000     -2.697140000
H       -6.768274000      2.073166000     -0.069047000
H       -2.774209000      0.251762000     -3.455807000
H       -3.072814000     -5.597049000     -1.841595000
H       -1.149998000     -5.376108000     -0.295695000
H       -1.130436000     -3.635791000      1.476838000
H       -5.036921000     -4.126649000     -1.654382000
H       -2.745833000     -1.498064000      2.662758000
H       -6.862229000     -2.995127000     -2.486206000
H       -7.914991000     -3.431891000     -1.128741000
H       -8.362949000     -2.107770000     -2.216673000
H       -7.453924000      0.193794000      1.245064000
H       -8.626940000      0.103126000     -0.079275000
H       -8.488506000     -1.229004000      1.076708000
H       -5.233749000     -0.645170000      2.172526000
H       -4.552129000     -1.660273000     -2.909061000
H       -4.996890000      1.750858000      2.012187000
H       -3.927510000      0.812598000      3.052184000
H       -2.410692000      2.787882000      3.280140000
H       -3.480031000      3.724753000      2.246138000
H       -2.959287000      2.090920000      0.442605000
H       -2.097891000      0.932227000      1.440427000
H       -5.337488000      3.439804000      3.919970000
H       -4.268656000      2.489989000      4.942199000
H       -3.811904000      5.442489000      4.177921000
H       -4.364264000      4.854107000      5.755682000
H       -2.725930000      4.484252000      5.185585000







