42
1 axial 
Mo       4.337406000      7.604946000     10.190851000
O        4.826855000      8.211529000     13.231529000
O        1.544323000      8.725746000     11.056779000
N        4.042006000      7.734711000      8.037412000
N        6.524631000      7.309134000      9.519242000
N        5.222360000      9.612660000      9.816150000
C        4.634988000      5.607862000     11.351888000
H        4.025272000      5.543935000     12.253486000
H        5.675897000      5.316866000     11.492843000
C        3.999128000      5.408257000     10.091419000
H        4.524206000      5.010993000      9.222486000
C        2.686257000      5.919765000      9.979059000
H        2.027682000      5.879516000     10.846098000
H        2.194842000      5.934617000      9.007678000
C        4.672050000      7.953074000     12.096404000
C        2.575978000      8.287828000     10.699922000
C        8.426176000      5.994835000      8.824846000
H        8.852311000      4.998986000      8.707669000
C        9.149066000      7.139035000      8.461301000
C        8.508887000      8.364817000      8.645625000
C        7.060153000     10.945607000      9.026984000
C        6.332965000     12.127549000      9.174778000
C        5.021548000     12.006118000      9.655227000
H        4.390144000     12.882365000      9.796486000
C        4.514946000     10.754747000      9.967033000
C        6.493992000      9.705429000      9.339509000
C        7.210969000      8.431035000      9.165198000
C        7.144200000      6.123903000      9.337564000
H        6.586595000      5.232073000      9.612227000
H        3.506097000     10.648158000     10.356615000
H        8.081266000     10.996196000      8.655811000
H        9.028960000      9.279301000      8.369376000
C       10.536928000      7.045865000      7.894495000
H       11.211478000      6.544903000      8.603115000
H       10.537501000      6.446340000      6.973191000
H       10.946666000      8.035734000      7.664755000
C        6.924420000     13.466047000      8.839654000
H        6.949882000     14.109751000      9.730388000
H        7.944218000     13.370867000      8.450694000
H        6.309813000     13.981849000      8.088820000
C        4.027557000      7.959103000      6.873449000
S        4.004093000      8.255973000      5.268549000
42
1 equatorial
 Mo       6.956360000      7.250529000      8.264918000
 N        6.056344000      7.227797000     10.181429000
 C        5.378001000      6.320164000      7.553980000
 C        7.525144000      5.386373000      8.525005000
 O        4.440911000      5.733675000      7.159647000
 O        7.830833000      4.264832000      8.687311000
 C        6.761829000      7.662790000      5.947395000
 C        8.073387000      7.906972000      6.423433000
 C        8.801417000      6.775227000      6.863394000
 N        8.540259000      8.425075000      9.397455000
 C        9.659549000      7.877469000      9.916632000
 C       10.600245000      8.602664000     10.632567000
 H       11.482416000      8.094078000     11.019878000
 C       10.406626000      9.976048000     10.841429000
 C        9.239478000     10.534708000     10.317811000
 C        8.318930000      9.750962000      9.612451000
 C        6.658786000     11.620408000      9.264103000
 C        7.057171000     10.292734000      9.070339000
 C        5.441644000     12.085650000      8.762936000
 C        4.649000000     11.161323000      8.066885000
 H        3.683086000     11.448733000      7.653009000
 C        5.096149000      9.858935000      7.901690000
 N        6.277241000      9.415069000      8.381549000
 H        9.774699000      6.912260000      7.334074000
 H        8.449119000      8.920067000      6.568549000
 H        6.118245000      8.504371000      5.692215000
 H        6.566507000      6.745322000      5.392529000
 H        8.668952000      5.828371000      6.340340000
 H        9.794983000      6.811944000      9.741142000
 H        4.492735000      9.127269000      7.367876000
 H        7.297714000     12.303587000      9.819471000
 H        9.049986000     11.595978000     10.463776000
 C        4.994857000     13.505077000      8.966019000
 H        4.828225000     14.000037000      7.998916000
 H        4.040151000     13.534339000      9.509790000
 H        5.734030000     14.084333000      9.530395000
 C       11.404703000     10.802664000     11.600347000
 H       11.471881000     10.461819000     12.643600000
 H       12.407642000     10.698195000     11.164048000
 H       11.132097000     11.863941000     11.601453000
 C        5.507252000      7.250923000     11.232290000
 S        4.756124000      7.283626000     12.676741000
42
1 anion axial
Mo       4.351179000      7.629070000     10.213623000
O        4.769515000      8.120451000     13.280796000
O        1.555663000      8.751176000     11.081149000
N        4.080504000      7.754346000      8.015812000
N        6.511320000      7.296949000      9.530008000
N        5.217233000      9.602117000      9.879246000
C        4.586123000      5.569798000     11.317866000
H        3.947212000      5.492669000     12.198486000
H        5.617059000      5.255503000     11.478984000
C        3.987079000      5.429123000     10.033570000
H        4.542649000      5.065099000      9.169012000
C        2.683445000      5.958595000      9.891664000
H        1.994768000      5.901493000     10.734591000
H        2.225144000      6.004171000      8.905187000
C        4.646568000      7.908002000     12.126963000
C        2.595013000      8.318177000     10.717826000
C        8.435173000      5.982601000      8.865881000
H        8.874323000      4.989267000      8.776393000
C        9.142574000      7.145044000      8.450003000
C        8.497403000      8.356710000      8.593901000
C        7.001659000     10.947530000      8.911734000
C        6.311393000     12.119968000      9.138399000
C        5.045231000     12.012839000      9.788369000
H        4.449339000     12.896510000     10.015206000
C        4.562211000     10.765564000     10.124782000
C        6.479629000      9.680904000      9.289009000
C        7.181160000      8.448173000      9.124922000
C        7.160291000      6.121638000      9.385698000
H        6.619698000      5.229354000      9.698934000
H        3.593721000     10.666672000     10.611481000
H        7.974088000     10.993424000      8.422064000
H        9.012162000      9.268139000      8.291150000
C       10.530986000      7.038773000      7.880159000
H       11.220561000      6.575111000      8.602219000
H       10.539617000      6.402203000      6.981945000
H       10.930682000      8.023257000      7.606960000
C        6.851420000     13.461662000      8.727174000
H        6.948814000     14.132536000      9.594716000
H        7.835542000     13.370259000      8.250958000
H        6.171542000     13.959764000      8.018640000
C        4.068232000      7.956195000      6.850471000
S        4.043504000      8.223236000      5.231359000
42
1 anion equatorial
Mo       6.950660000      7.264970000      8.286250000
N        6.033571000      7.182763000     10.218217000
C        5.386093000      6.331971000      7.547020000
C        7.541196000      5.402188000      8.503372000
O        4.462789000      5.733388000      7.123458000
O        7.857779000      4.273277000      8.629210000
C        6.753614000      7.716756000      5.982414000
C        8.060441000      7.971214000      6.472466000
C        8.801896000      6.836342000      6.888731000
N        8.516491000      8.393971000      9.433954000
C        9.633457000      7.859597000      9.969933000
C       10.595274000      8.582444000     10.655143000
H       11.470855000      8.073756000     11.057492000
C       10.419046000      9.989568000     10.809244000
C        9.274192000     10.548375000     10.280110000
C        8.299231000      9.763137000      9.597639000
C        6.694680000     11.656963000      9.178788000
C        7.082555000     10.289801000      9.067222000
C        5.488352000     12.113791000      8.689236000
C        4.631451000     11.162043000      8.061238000
H        3.660260000     11.451787000      7.661175000
C        5.053131000      9.847097000      7.959507000
N        6.234009000      9.387945000      8.423023000
H        9.764561000      6.976305000      7.379721000
H        8.410958000      8.985304000      6.665474000
H        6.094585000      8.554340000      5.755435000
H        6.579211000      6.815728000      5.393338000
H        8.695341000      5.904805000      6.331976000
H        9.752627000      6.784470000      9.829936000
H        4.417229000      9.103142000      7.478066000
H        7.365427000     12.360744000      9.671494000
H        9.111836000     11.620785000     10.387869000
C        5.071948000     13.554704000      8.811357000
H        4.885587000     13.997794000      7.820835000
H        4.133129000     13.646544000      9.379209000
H        5.838916000     14.154651000      9.316979000
C       11.451913000     10.816214000     11.525943000
H       11.581656000     10.472964000     12.564096000
H       12.435710000     10.727220000     11.039704000
H       11.174406000     11.877498000     11.547898000
C        5.482558000      7.178270000     11.265320000
S        4.721379000      7.168882000     12.713825000
39
1-R 5-coord radical TBP
Mo       4.459206000      7.679601000     10.403139000
O        4.650375000      7.332940000     13.493215000
O        1.733353000      8.879456000     11.351578000
N        6.526623000      7.355198000      9.620449000
N        5.186487000      9.619240000      9.788647000
C        4.160891000      5.376348000     10.953827000
H        3.315107000      5.288117000     11.634931000
H        5.039521000      4.797593000     11.238104000
C        3.932152000      5.665748000      9.587434000
H        4.679157000      5.393738000      8.838028000
C        2.827439000      6.477958000      9.214712000
H        1.883042000      6.398092000      9.750739000
H        2.744026000      6.800526000      8.174394000
C        4.633274000      7.462208000     12.319316000
C        2.754079000      8.411740000     10.978505000
C        8.481041000      6.027488000      9.106588000
H        8.953067000      5.045602000      9.133482000
C        9.156341000      7.144403000      8.562948000
C        8.476699000      8.355045000      8.582164000
C        6.925660000     10.923307000      8.695794000
C        6.200478000     12.101012000      8.810982000
C        4.942950000     12.007457000      9.455545000
H        4.317049000     12.889151000      9.592324000
C        4.490052000     10.793219000      9.915512000
C        6.433133000      9.700339000      9.183428000
C        7.175636000      8.458040000      9.109768000
C        7.207276000      6.176996000      9.612640000
H        6.685687000      5.321778000     10.037869000
H        3.523993000     10.714349000     10.406511000
H        7.902047000     10.947397000      8.214584000
H        8.965849000      9.243067000      8.185546000
C       10.543768000      7.014448000      8.000687000
H       11.238531000      6.626274000      8.759700000
H       10.559268000      6.303023000      7.161818000
H       10.925679000      7.977615000      7.642577000
C        6.711288000     13.412636000      8.287779000
H        6.771620000     14.158884000      9.093679000
H        7.705952000     13.307491000      7.838848000
H        6.030194000     13.821919000      7.526766000
39
1-R 5-coord radical SP
Mo       7.087212000      7.369658000      8.083565000
C        5.373532000      6.490296000      7.745482000
C        7.512858000      5.559826000      8.689990000
O        4.346118000      5.933552000      7.577996000
O        7.727844000      4.463330000      9.071304000
C        6.691872000      7.406611000      5.790218000
C        8.059869000      7.621586000      6.128688000
C        8.765168000      6.526529000      6.706834000
N        8.512274000      8.407999000      9.380173000
C        9.653517000      7.857871000      9.891260000
C       10.570484000      8.558633000     10.641224000
H       11.459702000      8.046708000     11.008301000
C       10.351697000      9.930003000     10.925722000
C        9.189237000     10.495462000     10.421668000
C        8.276217000      9.744340000      9.657836000
C        6.606778000     11.599451000      9.326006000
C        7.043890000     10.277308000      9.121027000
C        5.404234000     12.055299000      8.804843000
C        4.638373000     11.124759000      8.058403000
H        3.682908000     11.411768000      7.619858000
C        5.099118000      9.839788000      7.881437000
N        6.282204000      9.381501000      8.388455000
H        9.779136000      6.690837000      7.074951000
H        8.503085000      8.619109000      6.083838000
H        6.098026000      8.253738000      5.443454000
H        6.393889000      6.439799000      5.384704000
H        8.565108000      5.517941000      6.345555000
H        9.809015000      6.805337000      9.662212000
H        4.521252000      9.113932000      7.312499000
H        7.224826000     12.280345000      9.909621000
H        8.980817000     11.545957000     10.619421000
C        4.922808000     13.462505000      9.017356000
H        4.777720000     13.975680000      8.055164000
H        3.950062000     13.469873000      9.530842000
H        5.632902000     14.045560000      9.615519000
C       11.340512000     10.721308000     11.733952000
H       11.478599000     10.275527000     12.730037000
H       12.327642000     10.725301000     11.248452000
H       11.015864000     11.760555000     11.863062000
39
1-A 5-coord anion TBP
Mo       4.480988000      7.690106000     10.500151000
O        4.767757000      7.125233000     13.568812000
O        1.751426000      8.859030000     11.486245000
N        6.526122000      7.378643000      9.730239000
N        5.187527000      9.600704000      9.844451000
C        3.798477000      5.391058000     10.640798000
H        2.820033000      5.396763000     11.119877000
H        4.504405000      4.656133000     11.030148000
C        3.957786000      5.832463000      9.307957000
H        4.853395000      5.508758000      8.768796000
C        3.142605000      6.818637000      8.695495000
H        2.089872000      6.913721000      8.959352000
H        3.407102000      7.152696000      7.689840000
C        4.761472000      7.395528000     12.405366000
C        2.779163000      8.375471000     11.101488000
C        8.502145000      6.047571000      9.286622000
H        9.000332000      5.083280000      9.393433000
C        9.136841000      7.124869000      8.607740000
C        8.434953000      8.314974000      8.536622000
C        6.831254000     10.881627000      8.545812000
C        6.117340000     12.057589000      8.670302000
C        4.919558000     11.985348000      9.439744000
H        4.304732000     12.872733000      9.597929000
C        4.510245000     10.792316000      9.980819000
C        6.395502000      9.672023000      9.135879000
C        7.143505000      8.451404000      9.100519000
C        7.241849000      6.219026000      9.813968000
H        6.744337000      5.401875000     10.337395000
H        3.585440000     10.729793000     10.550556000
H        7.761692000     10.881403000      7.976810000
H        8.892574000      9.172923000      8.043452000
C       10.511202000      6.964167000      8.015912000
H       11.248788000      6.701453000      8.789736000
H       10.530881000      6.153228000      7.271743000
H       10.846406000      7.886443000      7.525128000
C        6.562055000     13.349486000      8.041384000
H        6.694320000     14.137936000      8.798574000
H        7.513273000     13.227457000      7.507633000
H        5.814830000     13.723405000      7.323783000
51
1-PrCN equatorial diamagnetic
Mo       6.955430000      7.248028000      8.199776000
N        6.119713000      7.097021000     10.222334000
C        5.375346000      6.471742000      7.357927000
C        7.402997000      5.335305000      8.392828000
O        4.432600000      5.962916000      6.839249000
O        7.617714000      4.174133000      8.500649000
C        7.060182000      7.761567000      5.880430000
C        8.305128000      7.875112000      6.528163000
C        8.931615000      6.676576000      6.987793000
N        8.470698000      8.336252000      9.494706000
C        9.588055000      7.825110000     10.041961000
C       10.526326000      8.548308000     10.764287000
H       11.385541000      8.045134000     11.207961000
C       10.338542000      9.970814000     10.891976000
C        9.206954000     10.519908000     10.341064000
C        8.212934000      9.719055000      9.671150000
C        6.482055000     11.518627000      9.414677000
C        6.999011000     10.199105000      9.169150000
C        5.311021000     11.969114000      8.863334000
C        4.591999000     11.052077000      8.003352000
H        3.668232000     11.350653000      7.506645000
C        5.078952000      9.774748000      7.831909000
N        6.227392000      9.290303000      8.375249000
H        9.853388000      6.746897000      7.564459000
H        8.704061000      8.852322000      6.804662000
H        6.505303000      8.661670000      5.617791000
H        6.839960000      6.876729000      5.283272000
H        8.827733000      5.771766000      6.387827000
H        9.730893000      6.751860000      9.890342000
H        4.526633000      9.062281000      7.215057000
H        7.037314000     12.174919000     10.089441000
H        9.064893000     11.601798000     10.391341000
C        4.756094000     13.340366000      9.137950000
H        4.617563000     13.911814000      8.204498000
H        3.763693000     13.288613000      9.616871000
H        5.419416000     13.918851000      9.795153000
C       11.377866000     10.809179000     11.587453000
H       11.539297000     10.463668000     12.621734000
H       12.355142000     10.739482000     11.082137000
H       11.086453000     11.867342000     11.622113000
C        5.673645000      7.234075000     11.287074000
C        5.110127000      7.402331000     12.616144000
H        5.893382000      7.834410000     13.258642000
H        4.304969000      8.151446000     12.551276000
C        4.574594000      6.088500000     13.229118000
H        5.389774000      5.352479000     13.260843000
H        3.796509000      5.679552000     12.570065000
C        4.014494000      6.320111000     14.633236000
H        3.185768000      7.041945000     14.617014000
H        4.788296000      6.708821000     15.310148000
H        3.635946000      5.381422000     15.057543000
51
1-PrCN equatorial paramagnetic
Mo       6.835649000      7.252732000      8.382902000
N        5.996877000      7.209829000     10.292506000
C        5.225082000      6.403284000      7.715856000
C        7.446134000      5.421851000      8.576909000
O        4.212592000      5.868480000      7.375844000
O        7.775568000      4.279436000      8.735166000
C        6.897720000      7.636536000      5.999928000
C        8.202552000      7.892301000      6.482465000
C        9.203402000      6.922606000      6.639865000
N        8.483289000      8.434167000      9.458814000
C        9.598186000      7.902654000      9.996968000
C       10.567177000      8.627560000     10.679437000
H       11.450056000      8.122245000     11.071080000
C       10.388088000     10.032777000     10.837189000
C        9.243055000     10.591729000     10.304942000
C        8.271868000      9.804456000      9.616047000
C        6.728784000     11.726330000      9.091889000
C        7.081022000     10.343930000      9.036716000
C        5.582449000     12.210933000      8.493802000
C        4.733619000     11.267322000      7.841500000
H        3.821204000     11.581842000      7.334867000
C        5.100721000      9.928858000      7.840904000
N        6.240641000      9.445966000      8.375091000
H       10.134190000      7.151902000      7.154755000
H        8.450061000      8.923623000      6.748531000
H        6.252004000      8.478819000      5.755040000
H        6.708516000      6.717240000      5.444708000
H        9.064166000      5.913186000      6.255062000
H        9.730869000      6.830183000      9.842290000
H        4.491511000      9.194597000      7.310338000
H        7.402107000     12.428973000      9.583911000
H        9.094649000     11.668652000     10.390635000
C        5.236329000     13.676321000      8.501166000
H        5.156321000     14.067556000      7.474933000
H        4.261103000     13.852327000      8.981092000
H        5.992469000     14.266507000      9.034182000
C       11.423638000     10.863221000     11.547039000
H       11.596230000     10.491885000     12.568946000
H       12.393741000     10.815938000     11.027753000
H       11.121550000     11.916336000     11.610270000
C        5.482037000      7.197578000     11.343735000
C        4.860620000      6.985605000     12.645729000
H        5.527912000      7.412858000     13.411778000
H        3.917264000      7.553230000     12.693122000
C        4.605594000      5.490224000     12.931604000
H        5.547228000      4.939511000     12.803537000
H        3.907610000      5.096627000     12.179663000
C        4.057500000      5.271888000     14.342920000
H        3.104457000      5.799733000     14.488216000
H        4.765182000      5.633961000     15.102803000
H        3.883210000      4.203314000     14.527965000
78
1-D dimer
Mo       7.148578000      7.408633000      8.107806000
C        6.502270000      9.268729000      8.261947000
C        5.349448000      7.183788000      7.339706000
O        6.116651000     10.382173000      8.294154000
O        4.303918000      7.071862000      6.807296000
C        8.453304000      8.782089000      6.740029000
C        8.545996000      7.412756000      6.371707000
C        7.347333000      6.835235000      5.867875000
N        7.724443000      5.309916000      8.432070000
C        7.033254000      4.238623000      7.951330000
C        7.463134000      2.932798000      8.075205000
C        8.683258000      2.648870000      8.725993000
C        9.392927000      3.736972000      9.219604000
C        8.914918000      5.050611000      9.073830000
C       10.822671000      6.166557000     10.286351000
C        9.602651000      6.222287000      9.589927000
C       11.416568000      7.314744000     10.793490000
C       10.738462000      8.532433000     10.568169000
C        9.548129000      8.540206000      9.870084000
N        8.958910000      7.418084000      9.373596000
H        7.313559000      5.763376000      5.666927000
H        9.432197000      6.813484000      6.588652000
H        9.295426000      9.262528000      7.240216000
H        7.841750000      9.447531000      6.129542000
H        6.706125000      7.440495000      5.225508000
H        6.098650000      4.471819000      7.445455000
H        9.014151000      9.470561000      9.690476000
H       11.308408000      5.204035000     10.439140000
H       10.339066000      3.566473000      9.731153000
Mo       5.139152000      7.274227000     10.852770000
C        6.313838000      8.797813000     11.294074000
C        6.752113000      6.281735000     11.395546000
O        7.016866000      9.689869000     11.609818000
O        7.689804000      5.688973000     11.794022000
C        4.209840000      8.439419000     12.652655000
C        3.710393000      7.113052000     12.554647000
C        4.664166000      6.082256000     12.784200000
N        3.999859000      5.666522000      9.871487000
C        4.325026000      4.344498000      9.929285000
C        3.562015000      3.343513000      9.363100000
C        2.369167000      3.664577000      8.679491000
C        2.026741000      5.009838000      8.625198000
C        2.835278000      5.996410000      9.214847000
C        1.410056000      7.954539000      8.519991000
C        2.545577000      7.419044000      9.152539000
C        1.205805000      9.325900000      8.444273000
C        2.188829000     10.146597000      9.038972000
C        3.281201000      9.576188000      9.660056000
N        3.489757000      8.232786000      9.733847000
H        4.376370000      5.042477000     12.620758000
H        2.703186000      6.899709000     12.192162000
H        3.568478000      9.277218000     12.375895000
H        4.953289000      8.663120000     13.418457000
H        5.418225000      6.231016000     13.558193000
H        5.245585000      4.110314000     10.459813000
H        4.046413000     10.196410000     10.120974000
H        0.679894000      7.282130000      8.072345000
H        1.116612000      5.305740000      8.105890000
C        9.176412000      1.236509000      8.878521000
H        8.494229000      0.650501000      9.512549000
H        9.221895000      0.728128000      7.904789000
H       10.173903000      1.206059000      9.332429000
C       12.712162000      7.273832000     11.554710000
H       12.572814000      7.645076000     12.580802000
H       13.113520000      6.255011000     11.610365000
H       13.466792000      7.918870000     11.081904000
C        0.007493000      9.917907000      7.755431000
H        0.317508000     10.551581000      6.911471000
H       -0.660992000      9.138295000      7.371557000
H       -0.564602000     10.558671000      8.441914000
C        1.527086000      2.598613000      8.035123000
H        2.086615000      2.087675000      7.237386000
H        1.238551000      1.828584000      8.765254000
H        0.614404000      3.018426000      7.596023000
H        6.852348000      2.131986000      7.658166000
H       11.142121000      9.474621000     10.938954000
H        2.098602000     11.232647000      9.016428000
H        3.893305000      2.308819000      9.454296000
78
1-CO2 axial
42       4.218923000      8.790330000      9.927460000
8        4.125378000     10.931076000     12.215273000
8        1.229788000      9.693644000      9.604118000
6        4.066755000      7.699914000      7.721452000
7        6.381914000      8.305376000      9.497787000
7        4.981774000     10.376039000      8.633901000
6        4.531835000      7.693174000     11.967156000
1        3.855720000      8.022813000     12.757047000
1        5.574043000      7.604559000     12.277991000
6        4.017859000      6.822752000     10.953878000
1        4.635831000      6.088535000     10.436497000
6        2.691697000      7.065438000     10.530757000
1        1.960800000      7.418313000     11.259599000
1        2.316747000      6.543809000      9.652532000
6        4.214830000     10.109006000     11.366384000
6        2.353120000      9.336940000      9.726529000
6        8.381753000      6.944364000      9.571904000
1        8.875117000      6.071766000     10.000109000
6        9.034436000      7.754739000      8.622341000
6        8.320101000      8.848448000      8.148245000
6        6.760920000     11.231195000      7.243556000
6        5.998526000     12.320857000      6.842515000
6        4.697220000     12.415360000      7.377039000
1        4.040925000     13.244983000      7.115385000
6        4.243549000     11.449691000      8.253789000
6        6.244317000     10.262585000      8.122868000
6        7.011409000      9.114353000      8.586272000
6        7.093506000      7.248622000      9.967639000
1        6.595582000      6.615389000     10.697954000
1        3.247270000     11.516801000      8.683695000
1        7.776024000     11.127093000      6.865394000
1        8.785232000      9.508240000      7.418150000
6       10.429256000      7.446449000      8.154734000
1       11.130398000      7.426704000      9.001503000
1       10.470863000      6.454002000      7.682860000
1       10.783138000      8.188371000      7.429262000
6        6.530931000     13.361000000      5.896767000
1        6.526221000     14.354655000      6.367678000
1        7.555826000     13.131963000      5.582564000
1        5.899767000     13.430236000      4.998996000
8        3.285111000      6.703199000      7.619783000
8        4.814597000      8.146999000      6.808745000
1-CO2 equatorial
Mo       8.052428000      7.301766000      9.660096000
C        5.852194000      7.129315000     10.252807000
C        7.537804000      6.366232000      8.013201000
C        8.144271000      5.425877000     10.223054000
O        7.222604000      5.751771000      7.052957000
O        8.177567000      4.280223000     10.514096000
C        9.714333000      7.832013000      8.039682000
C       10.195408000      8.029491000      9.356109000
C       10.314936000      6.877879000     10.176225000
N        8.132330000      8.427852000     11.599658000
C        8.428260000      7.848406000     12.786864000
C        8.480928000      8.544114000     13.983673000
H        8.731773000      8.008857000     14.899495000
C        8.216162000      9.924751000     14.004264000
C        7.891928000     10.517714000     12.785049000
C        7.846989000      9.762905000     11.604428000
C        7.073246000     11.656178000     10.124178000
C        7.451081000     10.318694000     10.306714000
C        6.643310000     12.117608000      8.881205000
C        6.604753000     11.176542000      7.837137000
H        6.270802000     11.460965000      6.839235000
C        6.995929000      9.868648000      8.071516000
N        7.426688000      9.423627000      9.275528000
H       10.581942000      6.996328000     11.227211000
H       10.296124000      9.032319000      9.774548000
H        9.489585000      8.696556000      7.413741000
H       10.006582000      6.931041000      7.499834000
H       10.639103000      5.941010000      9.721907000
H        8.628688000      6.779770000     12.753415000
H        6.972530000      9.127325000      7.275503000
H        7.106519000     12.346409000     10.965250000
H        7.665700000     11.582014000     12.754547000
C        6.233486000     13.547310000      8.663958000
H        6.867766000     14.022896000      7.902080000
H        5.197832000     13.604872000      8.299491000
H        6.307683000     14.131413000      9.588579000
C        8.270295000     10.714032000     15.282610000
H        7.520358000     10.345944000     15.997848000
H        9.251988000     10.608308000     15.765541000
H        8.083019000     11.779508000     15.105629000
O        5.564519000      6.695668000     11.414833000
O        4.989146000      7.483697000      9.384490000
42
2 axial
Mo       4.344411000      7.608168000     10.188703000
O        4.888771000      8.237551000     13.215759000
O        1.565067000      8.733331000     11.092454000
N        4.008247000      7.723190000      8.040403000
N        6.522084000      7.305439000      9.474946000
N        5.215561000      9.619761000      9.785805000
C        4.668898000      5.617829000     11.351154000
H        4.082752000      5.558577000     12.268527000
H        5.713321000      5.328086000     11.466480000
C        4.001126000      5.411722000     10.108499000
H        4.502642000      5.009539000      9.228089000
C        2.686602000      5.924511000     10.026858000
H        2.051119000      5.889984000     10.911251000
H        2.169670000      5.934969000      9.068743000
C        4.714807000      7.970418000     12.085688000
C        2.591613000      8.293596000     10.724159000
C        8.416809000      5.962523000      8.758298000
C        9.110474000      7.133985000      8.429278000
C        8.501860000      8.365014000      8.614952000
C        7.042753000     10.947557000      8.983792000
C        6.291703000     12.103562000      9.129000000
C        4.976043000     12.025156000      9.604980000
C        4.497495000     10.754821000      9.927996000
C        6.485761000      9.703606000      9.306052000
C        7.201725000      8.434270000      9.132557000
C        7.129393000      6.117949000      9.276952000
H        8.061997000     11.011317000      8.611581000
H        9.034425000      9.273962000      8.347258000
C        3.993329000      7.940472000      6.874869000
S        3.967490000      8.228336000      5.268566000
H       10.119838000      7.080924000      8.020532000
H        6.727433000     13.069552000      8.872793000
H        6.559087000      5.230022000      9.542722000
H        3.491632000     10.637150000     10.324800000
C        4.110831000     13.242282000      9.765998000
H        3.899865000     13.697266000      8.787485000
H        3.154621000     12.995715000     10.241055000
H        4.616878000     14.003606000     10.375041000
C        9.019081000      4.599692000      8.566902000
H        9.898944000      4.469002000      9.213088000
H        8.301633000      3.804748000      8.800869000
H        9.357182000      4.466046000      7.530038000
42
2 equatorial
Mo       6.953918000      7.254016000      8.269695000
N        6.065820000      7.231351000     10.189802000
C        5.370191000      6.322257000      7.571386000
C        7.529261000      5.391348000      8.526617000
O        4.430432000      5.734970000      7.185403000
O        7.839086000      4.270931000      8.687942000
C        6.743972000      7.662124000      5.952049000
C        8.058265000      7.910952000      6.417965000
C        8.791376000      6.781466000      6.855090000
N        8.549145000      8.426038000      9.393850000
C        9.668846000      7.872369000      9.902387000
C       10.629041000      8.577541000     10.631327000
C       10.387962000      9.943426000     10.834841000
C        9.234778000     10.525201000     10.330599000
C        8.315584000      9.748660000      9.612174000
C        6.666718000     11.624284000      9.241172000
C        7.061315000     10.291016000      9.066451000
C        5.457995000     12.062281000      8.721227000
C        4.630250000     11.168750000      8.027105000
C        5.093572000      9.858202000      7.893235000
N        6.270857000      9.419450000      8.383191000
H        9.767786000      6.921189000      7.318328000
H        8.432731000      8.925211000      6.558112000
H        6.097027000      8.501230000      5.697412000
H        6.547526000      6.742439000      5.401233000
H        8.657067000      5.833634000      6.334238000
H        9.799695000      6.807848000      9.711040000
H        4.492644000      9.115769000      7.369256000
H        7.301255000     12.318244000      9.786763000
H        9.049673000     11.583652000     10.495855000
C        5.518563000      7.255890000     11.241474000
S        4.769183000      7.289659000     12.686443000
H        5.152224000     13.099812000      8.858753000
H       11.103671000     10.550294000     11.390099000
C        3.311672000     11.591938000      7.445132000
H        3.458962000     12.352065000      6.664471000
H        2.777319000     10.744024000      7.001666000
H        2.671053000     12.040676000      8.216658000
C       11.857311000      7.897429000     11.165652000
H       11.856924000      7.903722000     12.265031000
H       11.919114000      6.855881000     10.829960000
H       12.765836000      8.422351000     10.839697000
42
2 anion axial
Mo       4.356763000      7.636546000     10.205984000
O        4.827938000      8.176187000     13.256906000
O        1.573648000      8.759669000     11.109508000
N        4.042790000      7.718700000      8.005994000
N        6.504825000      7.301395000      9.477875000
N        5.197567000      9.608682000      9.818561000
C        4.622209000      5.589363000     11.333004000
H        4.003561000      5.523353000     12.228856000
H        5.658100000      5.281985000     11.474818000
C        3.995817000      5.431953000     10.064254000
H        4.534081000      5.060085000      9.192111000
C        2.687435000      5.954283000      9.941573000
H        2.016396000      5.908154000     10.799231000
H        2.209182000      5.984410000      8.964025000
C        4.685980000      7.945303000     12.108574000
C        2.608254000      8.324931000     10.733320000
C        8.422130000      5.959073000      8.796890000
C        9.093294000      7.141700000      8.381504000
C        8.466298000      8.359850000      8.514737000
C        6.960609000     10.946271000      8.822958000
C        6.247489000     12.102474000      9.045449000
C        4.980564000     12.030276000      9.696832000
C        4.528163000     10.773624000     10.051039000
C        6.452224000      9.684964000      9.216182000
C        7.159930000      8.451914000      9.056918000
C        7.152489000      6.119976000      9.331425000
H        7.930282000     11.000458000      8.330378000
H        8.980895000      9.265511000      8.197680000
C        4.029265000      7.904028000      6.837699000
S        4.001731000      8.149068000      5.214692000
H       10.097216000      7.084918000      7.957550000
H        6.649974000     13.065902000      8.729064000
H        6.609992000      5.232071000      9.656783000
H        3.563228000     10.666869000     10.544768000
C        4.167603000     13.265852000      9.972794000
H        3.913264000     13.792649000      9.039591000
H        3.229897000     13.020268000     10.487420000
H        4.723177000     13.980186000     10.600091000
C        9.054104000      4.601259000      8.651047000
H       10.000959000      4.536598000      9.209706000
H        8.390326000      3.808643000      9.019643000
H        9.291030000      4.380673000      7.598503000
42
2 anion equatorial
Mo       6.952841000      7.267388000      8.286380000
N        6.039687000      7.206626000     10.224561000
C        5.380499000      6.332516000      7.566239000
C        7.532197000      5.403025000      8.520765000
O        4.453787000      5.731075000      7.153584000
O        7.841160000      4.272779000      8.655362000
C        6.744641000      7.693714000      5.979667000
C        8.056279000      7.945847000      6.458212000
C        8.792879000      6.811206000      6.883391000
N        8.530475000      8.395845000      9.418654000
C        9.661953000      7.857906000      9.936291000
C       10.642219000      8.564517000     10.615667000
C       10.422963000      9.965278000     10.774345000
C        9.279052000     10.540863000     10.271075000
C        8.307864000      9.762142000      9.587252000
C        6.704357000     11.653135000      9.156741000
C        7.090595000     10.290530000      9.053398000
C        5.504824000     12.090322000      8.643037000
C        4.628990000     11.166862000      7.999105000
C        5.063672000      9.852744000      7.921782000
N        6.242736000      9.392686000      8.406102000
H        9.759494000      6.950654000      7.366779000
H        8.414659000      8.959826000      6.636571000
H        6.089566000      8.532749000      5.746525000
H        6.561121000      6.787130000      5.401955000
H        8.676859000      5.873704000      6.338638000
H        9.777642000      6.783079000      9.784254000
H        4.434599000      9.102384000      7.439236000
H        7.365633000     12.362034000      9.653387000
H        9.116103000     11.610274000     10.398792000
C        5.487762000      7.212434000     11.270726000
S        4.725258000      7.217599000     12.719000000
H        5.222720000     13.141016000      8.732241000
H       11.160145000     10.579142000     11.295172000
C        3.305929000     11.601742000      7.430702000
H        3.434512000     12.376189000      6.657626000
H        2.770392000     10.758226000      6.976000000
H        2.655701000     12.034823000      8.207292000
C       11.878447000      7.896034000     11.152070000
H       11.950378000      7.996447000     12.246913000
H       11.889571000      6.825030000     10.911821000
H       12.792484000      8.345998000     10.732751000
39
2-R 5-coord radical TBP
Mo       4.469422000      7.679572000     10.392422000
O        4.764471000      7.418164000     13.483170000
O        1.763693000      8.880879000     11.394109000
N        6.510784000      7.342618000      9.534236000
N        5.165423000      9.617976000      9.729996000
C        4.204605000      5.391590000     11.007646000
H        3.385351000      5.313642000     11.721769000
H        5.097363000      4.825618000     11.273272000
C        3.925259000      5.645088000      9.643240000
H        4.646238000      5.358801000      8.874020000
C        2.803901000      6.439909000      9.287771000
H        1.879266000      6.370183000      9.858471000
H        2.683388000      6.735283000      8.243123000
C        4.710204000      7.516898000     12.307740000
C        2.777595000      8.412130000     11.003385000
C        8.442304000      5.981724000      8.948018000
C        9.064273000      7.121235000      8.391850000
C        8.411941000      8.339122000      8.424498000
C        6.862572000     10.908889000      8.577897000
C        6.119572000     12.066539000      8.713893000
C        4.875662000     12.015704000      9.384442000
C        4.461887000     10.786821000      9.866663000
C        6.391557000      9.688602000      9.088877000
C        7.132517000      8.446822000      8.999052000
C        7.183373000      6.159646000      9.502006000
H        7.822315000     10.941406000      8.066479000
H        8.894443000      9.219848000      8.006211000
H       10.055648000      7.042992000      7.944671000
H        6.489837000     13.008149000      8.308128000
H        6.669589000      5.310500000      9.950798000
H        3.509593000     10.698471000     10.384149000
C        4.028708000     13.245341000      9.564614000
H        3.786430000     13.699661000      8.592955000
H        3.088558000     13.013614000     10.078997000
H        4.563085000     14.006420000     10.151591000
C        9.111822000      4.635321000      8.938985000
H       10.066942000      4.667594000      9.483046000
H        8.480006000      3.868273000      9.402518000
H        9.337950000      4.317577000      7.910744000
39
2-R 5-coord radical SP
Mo       7.089084000      7.369112000      8.082847000
C        5.377965000      6.484740000      7.746134000
C        7.523288000      5.557280000      8.677498000
O        4.351845000      5.925839000      7.578530000
O        7.743057000      4.459060000      9.050772000
C        6.686564000      7.423031000      5.791375000
C        8.055023000      7.639645000      6.126484000
C        8.765392000      6.542586000      6.694484000
N        8.517649000      8.401102000      9.387676000
C        9.666968000      7.849734000      9.881386000
C       10.589615000      8.527170000     10.660242000
C       10.306822000      9.879565000     10.967832000
C        9.150066000     10.462251000     10.486978000
C        8.255407000      9.723660000      9.692714000
C        6.579827000     11.574224000      9.366841000
C        7.023967000     10.257328000      9.153958000
C        5.386560000     12.008633000      8.822170000
C        4.604698000     11.117536000      8.048824000
C        5.091016000      9.832442000      7.879825000
N        6.269356000      9.376237000      8.401602000
H        9.780073000      6.707492000      7.060333000
H        8.495360000      8.638592000      6.086401000
H        6.089095000      8.271033000      5.453063000
H        6.389296000      6.458314000      5.380452000
H        8.566926000      5.535831000      6.327295000
H        9.831272000      6.805745000      9.617712000
H        4.529288000      9.104358000      7.296046000
H        7.182066000     12.257110000      9.962952000
H        8.930400000     11.501484000     10.723190000
H        5.048974000     13.031956000      8.988749000
H       10.997508000     10.458722000     11.581357000
C        3.302458000     11.549600000      7.433929000
H        3.453520000     12.403102000      6.756972000
H        2.838298000     10.736995000      6.862455000
H        2.591799000     11.875336000      8.207558000
C       11.840482000      7.856336000     11.156724000
H       11.873618000      7.850273000     12.256008000
H       11.907390000      6.819379000     10.806513000
H       12.735721000      8.394061000     10.811917000
39
2-A 5-coord TBP diamagnetic
Mo       4.493270000      7.691109000     10.482768000
O        4.940203000      7.184665000     13.543002000
O        1.809011000      8.868302000     11.577191000
N        6.493385000      7.362328000      9.610603000
N        5.150655000      9.594062000      9.754866000
C        3.829367000      5.394306000     10.707673000
H        2.877884000      5.406793000     11.238249000
H        4.557663000      4.669127000     11.073632000
C        3.915448000      5.807165000      9.359025000
H        4.782798000      5.474254000      8.780524000
C        3.067302000      6.779365000      8.769410000
H        2.029242000      6.879065000      9.084847000
H        3.278888000      7.091762000      7.744504000
C        4.873324000      7.436314000     12.377519000
C        2.820731000      8.382695000     11.154835000
C        8.446659000      5.996802000      9.094576000
C        9.013756000      7.085666000      8.379123000
C        8.328848000      8.281641000      8.312953000
C        6.723929000     10.846648000      8.362374000
C        5.998364000     12.009285000      8.512132000
C        4.831360000     11.984779000      9.327541000
C        4.469989000     10.785260000      9.901957000
C        6.321058000      9.648796000      8.988424000
C        7.069342000      8.426827000      8.935574000
C        7.208893000      6.198633000      9.676074000
H        7.626181000     10.846849000      7.751238000
H        8.766408000      9.126168000      7.781951000
H        9.986283000      6.979363000      7.896450000
H        6.312960000     12.930708000      8.020906000
H        6.731057000      5.393971000     10.237517000
H        3.572493000     10.721378000     10.515205000
C        4.010587000     13.229073000      9.541461000
H        3.643855000     13.630965000      8.584579000
H        3.142904000     13.032462000     10.183636000
H        4.610724000     14.023212000     10.011326000
C        9.165184000      4.679073000      9.208669000
H       10.136275000      4.799187000      9.712532000
H        8.575543000      3.949218000      9.777467000
H        9.371653000      4.251138000      8.215853000
39
2-A 5-coord TBP paramagnetic
Mo       4.464770000      7.680034000     10.489585000
O        4.975491000      7.191159000     13.538501000
O        1.864120000      8.846143000     11.762878000
N        6.510960000      7.320659000      9.565161000
N        5.117364000      9.639292000      9.685463000
C        3.884637000      5.394502000     10.730322000
H        2.975903000      5.352774000     11.330574000
H        4.664737000      4.691998000     11.026727000
C        3.839158000      5.808475000      9.375108000
H        4.672511000      5.520055000      8.727445000
C        2.911932000      6.741452000      8.859582000
H        1.910197000      6.830001000      9.276617000
H        3.032145000      7.078838000      7.828183000
C        4.896137000      7.428924000     12.371272000
C        2.840441000      8.374202000     11.257556000
C        8.452937000      5.968658000      8.984645000
C        9.093669000      7.135298000      8.476974000
C        8.448155000      8.350503000      8.523224000
C        6.891008000     10.925341000      8.629146000
C        6.107358000     12.057684000      8.644102000
C        4.784948000     11.999428000      9.170679000
C        4.372672000     10.773353000      9.675832000
C        6.402652000      9.688278000      9.128940000
C        7.140712000      8.463592000      9.072054000
C        7.176821000      6.146441000      9.507811000
H        7.900156000     10.978258000      8.222503000
H        8.947226000      9.236104000      8.132071000
H       10.097055000      7.067364000      8.051966000
H        6.500819000     12.998045000      8.253297000
H        6.644402000      5.287644000      9.923773000
H        3.380069000     10.674310000     10.116636000
C        3.889136000     13.208062000      9.190623000
H        3.694010000     13.583766000      8.173222000
H        2.920857000     12.977965000      9.653818000
H        4.342826000     14.039609000      9.753337000
C        9.125185000      4.623238000      8.957415000
H       10.069672000      4.628633000      9.524865000
H        8.480183000      3.846197000      9.388061000
H        9.376585000      4.318622000      7.928646000
51
2-PrCN equatorial diamagnetic
Mo       6.939150000      7.244514000      8.202779000
N        6.126845000      7.081285000     10.232532000
C        5.363732000      6.504520000      7.343638000
C        7.354183000      5.321891000      8.380599000
O        4.420874000      6.017286000      6.795926000
O        7.545294000      4.153352000      8.472481000
C        7.124205000      7.762158000      5.876136000
C        8.352096000      7.838525000      6.557316000
C        8.961118000      6.632089000      7.019142000
N        8.468139000      8.342245000      9.532734000
C        9.614845000      7.839033000     10.044341000
C       10.573882000      8.559969000     10.740693000
C       10.336035000      9.969227000     10.868069000
C        9.186746000     10.521251000     10.356400000
C        8.204251000      9.712589000      9.704890000
C        6.449739000     11.483961000      9.463630000
C        6.977727000     10.188886000      9.195178000
C        5.283623000     11.924277000      8.887447000
C        4.580493000     11.049617000      7.977067000
C        5.094171000      9.786434000      7.796018000
N        6.237402000      9.290150000      8.371801000
H        9.873214000      6.690664000      7.612365000
H        8.765221000      8.807059000      6.844548000
H        6.601675000      8.677910000      5.601432000
H        6.885726000      6.880338000      5.281678000
H        8.853067000      5.728443000      6.418126000
H        9.757458000      6.765312000      9.890960000
H        4.570696000      9.082085000      7.144904000
H        6.982516000     12.131038000     10.163233000
H        9.031285000     11.599121000     10.423213000
C        5.679652000      7.224111000     11.297813000
C        5.100447000      7.410195000     12.618352000
H        5.867671000      7.872977000     13.259010000
H        4.279194000      8.140114000     12.531634000
C        4.586237000      6.100580000     13.258437000
H        5.415295000      5.381570000     13.313811000
H        3.821727000      5.660493000     12.603252000
C        4.009655000      6.353467000     14.652426000
H        3.167515000      7.058776000     14.612811000
H        4.770059000      6.772785000     15.326465000
H        3.645269000      5.417846000     15.095815000
C        3.331595000     11.511724000      7.275818000
H        3.521277000     12.390084000      6.635431000
H        2.912841000     10.719569000      6.640108000
H        2.550307000     11.815570000      7.993552000
C       11.791881000      7.911272000     11.342297000
H       11.813180000      8.008106000     12.441531000
H       11.829986000      6.839329000     11.104196000
H       12.724301000      8.369470000     10.972387000
H       11.080036000     10.606652000     11.351927000
H        4.882410000     12.911857000      9.123723000
78
2-D dimer
Mo       7.115270000      7.414872000      8.095237000
C        6.465835000      9.270528000      8.287558000
C        5.305022000      7.178590000      7.354028000
O        6.083333000     10.384244000      8.337316000
O        4.252298000      7.055175000      6.839222000
C        8.386503000      8.823907000      6.732228000
C        8.482615000      7.463553000      6.333195000
C        7.279686000      6.889456000      5.837047000
N        7.715530000      5.312354000      8.353572000
C        7.038906000      4.251543000      7.828304000
C        7.497002000      2.941522000      7.847706000
C        8.734511000      2.699061000      8.480916000
C        9.434148000      3.755620000      9.034911000
C        8.924573000      5.062947000      8.960894000
C       10.833368000      6.173488000     10.176809000
C        9.601977000      6.227366000      9.501233000
C       11.396747000      7.325500000     10.692295000
C       10.729451000      8.558398000     10.533566000
C        9.525184000      8.543460000      9.844045000
N        8.947932000      7.423252000      9.329382000
H        7.249384000      5.822564000      5.611423000
H        9.377294000      6.866709000      6.519666000
H        9.233115000      9.299967000      7.229058000
H        7.760796000      9.497258000      6.145251000
H        6.622459000      7.505500000      5.221807000
H        6.087354000      4.493685000      7.356992000
H        8.969172000      9.466838000      9.691954000
H       11.342031000      5.219643000     10.300608000
H       10.389238000      3.574409000      9.523883000
H       12.350074000      7.280811000     11.219857000
H        9.138691000      1.687414000      8.528962000
C       11.292894000      9.837215000     11.089381000
H       12.303895000     10.024837000     10.700193000
H       10.661387000     10.697099000     10.836296000
H       11.374441000      9.784116000     12.184965000
C        6.722008000      1.833707000      7.188151000
H        6.544469000      1.003038000      7.885110000
H        5.753468000      2.186785000      6.814567000
H        7.283697000      1.422176000      6.336489000
Mo       5.169091000      7.270549000     10.873499000
C        6.339575000      8.799944000     11.303083000
C        6.798295000      6.277703000     11.371424000
O        7.039179000      9.696833000     11.612845000
O        7.742623000      5.681440000     11.747248000
C        4.245217000      8.435705000     12.682413000
C        3.775497000      7.098147000     12.605664000
C        4.756331000      6.090406000     12.825382000
N        4.006845000      5.645801000      9.943355000
C        4.321148000      4.323314000     10.043564000
C        3.521625000      3.288951000      9.577088000
C        2.315215000      3.643139000      8.936981000
C        1.978949000      4.978746000      8.810476000
C        2.824843000      5.976955000      9.322097000
C        1.411361000      7.934683000      8.599217000
C        2.548441000      7.398839000      9.227898000
C        1.245213000      9.304000000      8.508200000
C        2.221203000     10.161554000      9.057867000
C        3.309202000      9.567287000      9.681333000
N        3.501581000      8.223086000      9.775338000
H        4.486094000      5.042990000     12.682301000
H        2.766245000      6.859435000     12.265353000
H        3.582316000      9.256141000     12.404477000
H        4.998309000      8.684701000     13.430616000
H        5.523786000      6.264513000     13.580644000
H        5.266389000      4.105535000     10.538867000
H        4.090008000     10.182060000     10.124721000
H        0.663501000      7.269060000      8.173116000
H        1.051574000      5.257942000      8.314589000
H        0.366338000      9.717485000      8.012160000
H        1.652458000      2.870568000      8.545886000
C        2.096890000     11.657849000      8.969242000
H        1.146645000     12.001423000      9.402372000
H        2.917426000     12.160288000      9.495108000
H        2.111177000     11.988885000      7.920286000
C        3.914617000      1.850544000      9.774364000
H        3.904459000      1.302554000      8.821964000
H        4.915364000      1.763455000     10.213789000
H        3.204714000      1.341890000     10.443150000
42
3 axial
Mo       4.336973000      7.624511000     10.077299000
O        5.374907000      8.036136000     13.008743000
O        1.925274000      8.837850000     11.640034000
N        3.762867000      7.641037000      7.977965000
N        6.560349000      7.386402000      9.307257000
N        5.184737000      9.681235000      9.609311000
C        4.663751000      5.542506000     11.110377000
H        4.284118000      5.525270000     12.132172000
H        5.669976000      5.141241000     10.993406000
C        3.739279000      5.467426000     10.037416000
H        3.997328000      5.038114000      9.073296000
C        2.507223000      6.142141000     10.227122000
H        2.047212000      6.126521000     11.215042000
H        1.818250000      6.239903000      9.389333000
C        5.011663000      7.860876000     11.905825000
C        2.793992000      8.376850000     10.990880000
C        8.619783000      6.185163000      9.007533000
H        9.116537000      5.274968000      8.674824000
C        9.346344000      7.244486000      9.533595000
C        8.675941000      8.425739000      9.832822000
C        7.206879000     10.984123000      9.809005000
C        6.481174000     12.161243000      9.672252000
C        5.119044000     12.073793000      9.422952000
H        4.523434000     12.967910000      9.246206000
C        4.483034000     10.825711000      9.392605000
C        6.543848000      9.756596000      9.745597000
C        7.289526000      8.483186000      9.670639000
C        7.226133000      6.278807000      8.890334000
H        8.285970000     11.020472000      9.926908000
H        9.230129000      9.294945000     10.175770000
C        3.529046000      7.651375000      6.815077000
S        3.209899000      7.665182000      5.215066000
C        6.469728000      5.160960000      8.231270000
H        5.575431000      5.543928000      7.729888000
H        7.113677000      4.680454000      7.485229000
H        6.170995000      4.381388000      8.945484000
C        3.012627000     10.767510000      9.100725000
H        2.739662000      9.833442000      8.601606000
H        2.426657000     10.850890000     10.026010000
H        2.735107000     11.613577000      8.460869000
H       10.424981000      7.171928000      9.666092000
H        6.980519000     13.127894000      9.719721000
42
3-equatorial
Mo       6.941904000      7.240023000      8.276555000
N        6.011720000      7.084537000     10.166251000
C        5.463737000      6.260966000      7.451536000
C        7.515283000      5.372867000      8.361055000
O        4.615517000      5.600954000      6.977463000
O        7.784489000      4.229590000      8.382873000
C        6.781565000      7.800311000      5.979798000
C        8.072673000      8.046868000      6.503861000
C        8.836818000      6.920397000      6.889036000
N        8.526216000      8.432440000      9.501716000
C        9.578658000      7.901621000     10.179984000
C       10.602615000      8.714985000     10.681736000
H       11.432655000      8.251860000     11.212425000
C       10.550849000     10.089986000     10.497566000
C        9.440685000     10.634736000      9.866362000
C        8.427742000      9.789828000      9.397914000
C        6.939547000     11.719638000      8.801586000
C        7.165421000     10.338908000      8.848487000
C        5.698336000     12.198198000      8.404473000
C        4.698195000     11.283175000      8.104724000
H        3.697686000     11.616048000      7.834239000
C        4.968648000      9.909552000      8.147805000
N        6.205588000      9.445225000      8.470851000
H        9.793309000      7.072717000      7.388092000
H        8.411679000      9.060628000      6.717643000
H        6.124694000      8.643292000      5.767665000
H        6.620097000      6.919231000      5.359070000
H        8.758532000      6.002180000      6.307282000
H        7.718648000     12.419995000      9.086318000
H        9.362445000     11.711654000      9.753110000
C        5.466872000      7.052702000     11.219562000
S        4.719887000      7.011925000     12.664762000
C        3.866785000      8.936543000      7.850345000
H        4.018792000      8.440989000      6.882771000
H        3.820545000      8.157108000      8.619630000
H        2.905741000      9.460929000      7.815750000
C        9.638908000      6.421159000     10.410860000
H       10.407410000      6.191292000     11.156943000
H        8.672969000      6.043690000     10.764524000
H        9.890643000      5.882225000      9.488041000
H        5.509020000     13.269816000      8.357814000
H       11.349748000     10.734168000     10.862495000
42
3 anion axial
Mo       4.353606000      7.632240000     10.085526000
O        5.297797000      8.060739000     13.043268000
O        1.913622000      8.860048000     11.605958000
N        3.767455000      7.611711000      7.965904000
N        6.533416000      7.364822000      9.332238000
N        5.174266000      9.672731000      9.608566000
C        4.686687000      5.557460000     11.124120000
H        4.309006000      5.534883000     12.147250000
H        5.697730000      5.169529000     11.002653000
C        3.760947000      5.474171000     10.052367000
H        4.017026000      5.044015000      9.088447000
C        2.528967000      6.156044000     10.244358000
H        2.066535000      6.133710000     11.231862000
H        1.835958000      6.242436000      9.408055000
C        4.982674000      7.886225000     11.921223000
C        2.791152000      8.399175000     10.959993000
C        8.604043000      6.206897000      8.878648000
H        9.094981000      5.326084000      8.466855000
C        9.352631000      7.262728000      9.449350000
C        8.690957000      8.409087000      9.826906000
C        7.205453000     10.987251000      9.938884000
C        6.494986000     12.155039000      9.780154000
C        5.126658000     12.075940000      9.433769000
H        4.545944000     12.972763000      9.223008000
C        4.499227000     10.833487000      9.373115000
C        6.564090000      9.730133000      9.785042000
C        7.280286000      8.498274000      9.687294000
C        7.212889000      6.287604000      8.847230000
H        8.274310000     11.024325000     10.139969000
H        9.251066000      9.259401000     10.211981000
C        3.524388000      7.610594000      6.807494000
S        3.190777000      7.611747000      5.203041000
C        6.443385000      5.157741000      8.212179000
H        5.574915000      5.540058000      7.663799000
H        7.094446000      4.621135000      7.511669000
H        6.091220000      4.424083000      8.950533000
C        3.033088000     10.779342000      9.034930000
H        2.793064000      9.886234000      8.448384000
H        2.415449000     10.761389000      9.942764000
H        2.753530000     11.673088000      8.463570000
H       10.435897000      7.187572000      9.550033000
H        6.988386000     13.122125000      9.881003000
42
3 anion equatorial
Mo       6.948424000      7.257337000      8.278435000
N        6.009208000      7.077991000     10.187995000
C        5.467454000      6.274018000      7.459561000
C        7.518998000      5.387646000      8.353124000
O        4.626797000      5.599465000      6.979622000
O        7.780241000      4.236713000      8.349649000
C        6.776066000      7.818547000      5.991321000
C        8.069358000      8.070985000      6.512708000
C        8.835904000      6.942115000      6.892305000
N        8.519625000      8.404627000      9.492078000
C        9.566719000      7.892990000     10.198363000
C       10.580915000      8.694032000     10.717965000
H       11.391918000      8.232316000     11.278952000
C       10.545270000     10.090856000     10.498981000
C        9.464035000     10.630312000      9.842700000
C        8.411324000      9.795892000      9.374751000
C        6.960518000     11.725586000      8.719040000
C        7.195794000     10.327219000      8.832853000
C        5.723770000     12.198168000      8.347774000
C        4.685708000     11.269687000      8.102500000
H        3.677562000     11.602711000      7.861141000
C        4.959645000      9.904881000      8.159115000
N        6.195763000      9.419363000      8.463295000
H        9.786056000      7.092993000      7.403573000
H        8.390633000      9.082729000      6.762096000
H        6.110005000      8.658045000      5.795121000
H        6.621219000      6.943157000      5.359740000
H        8.764817000      6.029709000      6.299298000
H        7.759407000     12.428519000      8.945248000
H        9.404358000     11.707081000      9.698957000
C        5.464347000      7.036751000     11.237928000
S        4.712238000      6.979893000     12.689325000
C        3.847433000      8.931075000      7.880214000
H        4.005038000      8.403079000      6.930339000
H        3.786805000      8.171176000      8.669229000
H        2.890298000      9.462283000      7.820543000
C        9.627211000      6.407706000     10.427841000
H       10.424232000      6.170384000     11.142247000
H        8.672694000      6.033501000     10.817980000
H        9.832515000      5.866894000      9.494398000
H        5.542355000     13.270597000      8.267036000
H       11.348559000     10.732342000     10.863148000
39
3-R 5-coord radical SP
Mo       7.055473000      7.352925000      8.130888000
C        5.458480000      6.346601000      7.625589000
C        7.466634000      5.477553000      8.492783000
O        4.560068000      5.635487000      7.341401000
O        7.606047000      4.316562000      8.656103000
C        6.746874000      7.620345000      5.841786000
C        8.087838000      7.860927000      6.254350000
C        8.824234000      6.746780000      6.745629000
N        8.498680000      8.385826000      9.489395000
C        9.575772000      7.853944000     10.169566000
C       10.549623000      8.662057000     10.742795000
H       11.378816000      8.190696000     11.268180000
C       10.464664000     10.057373000     10.648356000
C        9.356787000     10.602978000     10.029593000
C        8.367080000      9.767684000      9.482613000
C        6.867144000     11.686724000      8.932878000
C        7.131161000     10.305862000      8.937986000
C        5.636398000     12.158542000      8.519299000
C        4.660402000     11.224570000      8.146766000
H        3.660149000     11.549305000      7.864531000
C        4.951465000      9.866332000      8.131036000
N        6.199326000      9.387403000      8.475113000
H        9.813090000      6.918875000      7.172047000
H        8.478539000      8.877971000      6.338724000
H        6.125383000      8.470890000      5.559710000
H        6.511037000      6.687269000      5.329808000
H        8.687249000      5.772799000      6.275671000
H        7.626670000     12.388394000      9.266397000
H        9.246823000     11.682659000      9.980372000
C        3.868746000      8.900403000      7.755696000
H        4.091753000      8.381161000      6.815785000
H        3.746147000      8.133148000      8.531756000
H        2.919772000      9.434971000      7.636407000
C        9.690512000      6.367595000     10.323629000
H       10.527408000      6.127460000     10.988904000
H        8.769520000      5.948312000     10.749917000
H        9.861661000      5.869251000      9.361749000
H        5.423732000     13.226680000      8.509394000
H       11.237019000     10.696722000     11.073894000
39
3-A 5-coord SP diamagnetic
Mo       7.065819000      7.367539000      8.118743000
C        5.447626000      6.344949000      7.694215000
C        7.414053000      5.489524000      8.561893000
O        4.557727000      5.602354000      7.428776000
O        7.508262000      4.317668000      8.740437000
C        6.776980000      7.657840000      5.828988000
C        8.118949000      7.891816000      6.247114000
C        8.848439000      6.773638000      6.743820000
N        8.485532000      8.369771000      9.446646000
C        9.590588000      7.842497000     10.118394000
C       10.550919000      8.637837000     10.709508000
H       11.385930000      8.155993000     11.218320000
C       10.456550000     10.052591000     10.666426000
C        9.343771000     10.598115000     10.075295000
C        8.343769000      9.775453000      9.497860000
C        6.833330000     11.686329000      8.983942000
C        7.133909000     10.300942000      8.968158000
C        5.614948000     12.152394000      8.554712000
C        4.657801000     11.195260000      8.129696000
H        3.656932000     11.509736000      7.833960000
C        4.966136000      9.851233000      8.087420000
N        6.220544000      9.354859000      8.448696000
H        9.839759000      6.940853000      7.167938000
H        8.510650000      8.908109000      6.342685000
H        6.162516000      8.511256000      5.538046000
H        6.539138000      6.723281000      5.318409000
H        8.705844000      5.799121000      6.274243000
H        7.578859000     12.387835000      9.353205000
H        9.219518000     11.678953000     10.055867000
C        3.896778000      8.886832000      7.667497000
H        4.164824000      8.345704000      6.752290000
H        3.733858000      8.127092000      8.446163000
H        2.957376000      9.425867000      7.494046000
C        9.728879000      6.353202000     10.234146000
H       10.599553000      6.108632000     10.854942000
H        8.829867000      5.915474000     10.692616000
H        9.849398000      5.871773000      9.256363000
H        5.381050000     13.216759000      8.564654000
H       11.228033000     10.682291000     11.109369000
39
3-A 5-coord SP paramagnetic
Mo       7.099717000      7.365211000      8.028062000
C        5.738526000      6.094383000      8.618801000
C        8.149067000      5.770365000      7.852549000
O        4.975676000      5.201441000      8.821223000
O        8.791119000      4.771883000      7.709625000
C        6.023420000      6.790817000      5.959961000
C        6.845025000      7.931385000      5.843585000
C        8.256354000      7.897927000      5.986180000
N        8.256850000      8.243494000      9.712783000
C        9.034872000      7.631291000     10.643911000
C       10.035830000      8.311095000     11.342551000
H       10.629264000      7.777973000     12.083490000
C       10.284333000      9.670668000     11.043221000
C        9.455669000     10.327743000     10.160305000
C        8.372730000      9.637321000      9.547815000
C        7.258670000     11.716194000      8.689041000
C        7.327003000     10.301574000      8.834261000
C        6.115258000     12.304448000      8.193428000
C        5.015060000     11.489637000      7.841885000
H        4.077232000     11.922300000      7.496245000
C        5.154208000     10.099230000      7.906703000
N        6.289360000      9.500328000      8.339768000
H        8.794914000      8.848147000      5.979485000
H        6.360743000      8.909157000      5.789701000
H        4.944272000      6.917693000      5.883305000
H        6.397325000      5.803718000      5.689517000
H        8.830987000      7.029704000      5.665390000
H        8.098383000     12.336706000      8.997405000
H        9.612947000     11.384249000      9.949749000
C        4.012792000      9.219861000      7.471892000
H        4.057690000      9.013890000      6.392012000
H        4.044984000      8.256120000      7.993662000
H        3.054267000      9.717053000      7.668193000
C        8.797130000      6.172864000     10.917545000
H        9.202962000      5.903062000     11.900670000
H        7.724838000      5.941721000     10.884733000
H        9.283257000      5.542051000     10.161128000
H        6.054308000     13.389297000      8.093831000
H       11.107616000     10.201769000     11.523338000
51
3-PrCN equatorial diamagnetic
Mo       6.980270000      7.261249000      8.194547000
N        5.977787000      7.003794000     10.174985000
C        5.524966000      6.268327000      7.324287000
C        7.556193000      5.384196000      8.222431000
O        4.732722000      5.564154000      6.791007000
O        7.806446000      4.226552000      8.146628000
C        6.824616000      7.901178000      5.947841000
C        8.105937000      8.151598000      6.507829000
C        8.881609000      7.014095000      6.854255000
N        8.453839000      8.296476000      9.512121000
C        9.481139000      7.778796000     10.253385000
C       10.443756000      8.559876000     10.876489000
H       11.226166000      8.079606000     11.463255000
C       10.413034000      9.985589000     10.703030000
C        9.364690000     10.540761000     10.022615000
C        8.305900000      9.727422000      9.489300000
C        6.849470000     11.656334000      8.855416000
C        7.127167000     10.248353000      8.953333000
C        5.611256000     12.112003000      8.496278000
C        4.579421000     11.153114000      8.214330000
H        3.561652000     11.469472000      7.988181000
C        4.895902000      9.801959000      8.190749000
N        6.141090000      9.314290000      8.479121000
H        9.815228000      7.154552000      7.397580000
H        8.393461000      9.152938000      6.834961000
H        6.146638000      8.737305000      5.781301000
H        6.700938000      7.056274000      5.269159000
H        8.840687000      6.131757000      6.214238000
H        7.639296000     12.370218000      9.092272000
H        9.311311000     11.623650000      9.904040000
C        5.535579000      7.080387000     11.246025000
C        3.810163000      8.826111000      7.814980000
H        4.019632000      8.345048000      6.850128000
H        3.721130000      8.022007000      8.558455000
H        2.847801000      9.346881000      7.735108000
C        9.585141000      6.281337000     10.389624000
H       10.376316000      6.022283000     11.104245000
H        8.636672000      5.844674000     10.731273000
H        9.824352000      5.807779000      9.427941000
H        5.407946000     13.182910000      8.434623000
H       11.204025000     10.613948000     11.116865000
C        5.005649000      7.205777000     12.593748000
H        5.792595000      7.655357000     13.219607000
H        4.177518000      7.930690000     12.559421000
C        4.528132000      5.868661000     13.204141000
H        5.364242000      5.156028000     13.201576000
H        3.741263000      5.445216000     12.565206000
C        4.007858000      6.069844000     14.628325000
H        3.157823000      6.766319000     14.646502000
H        4.791488000      6.475521000     15.283598000
H        3.672051000      5.116034000     15.054849000
3-CO2 equatorial
Mo       6.770901000      9.003924000      9.800949000
C        5.727220000      7.013392000     10.221548000
C        5.767970000      8.895922000      8.134798000
C        7.948364000      8.094136000      8.536390000
O        5.249163000      8.776997000      7.077704000
O        8.585456000      7.553139000      7.697540000
C        6.554901000     11.210890000      9.042361000
C        7.629540000     11.119647000      9.967922000
C        8.760995000     10.372926000      9.586944000
N        7.722031000      8.649933000     11.878611000
C        8.880871000      7.971926000     12.129322000
C        9.491868000      8.013537000     13.386633000
H       10.418213000      7.461635000     13.539306000
C        8.923576000      8.753926000     14.418060000
C        7.720180000      9.399807000     14.179916000
C        7.124644000      9.317705000     12.912819000
C        5.053155000     10.490300000     13.689617000
C        5.791816000      9.896071000     12.656682000
C        3.766738000     10.944932000     13.442622000
C        3.235001000     10.760084000     12.170681000
H        2.216699000     11.070240000     11.941302000
C        4.000147000     10.161753000     11.164187000
N        5.287932000      9.764436000     11.390911000
H        9.546509000     10.174666000     10.316282000
H        7.512618000     11.474002000     10.993454000
H        5.646086000     11.729072000      9.348493000
H        6.783016000     11.279944000      7.977883000
H        9.077396000     10.369933000      8.543933000
H        5.473524000     10.586107000     14.686099000
H        7.245044000      9.960715000     14.979009000
C        3.373042000      9.913724000      9.825089000
H        3.812004000     10.545993000      9.043389000
H        3.539343000      8.863548000      9.550585000
H        2.298006000     10.122793000      9.873805000
C        9.497948000      7.146115000     11.041973000
H       10.272264000      6.493695000     11.462518000
H        8.715360000      6.546175000     10.558700000
H        9.962801000      7.780684000     10.275492000
H        3.182885000     11.415273000     14.232918000
H        9.400213000      8.812842000     15.395807000
O        4.458688000      6.912591000     10.259516000
O        6.522882000      6.031407000     10.412368000








