94
A-Ph
Au       1.032010000     -0.021481000      0.490599000
P       -0.608504000      1.703752000      0.046512000
P       -0.649429000     -1.698521000     -0.011846000
N       -1.052873000      2.753558000      1.281058000
N       -0.257387000      2.900475000     -1.052101000
B       -2.194659000      0.073075000     -2.010652000
H       -1.172767000      0.094043000     -2.613914000
B       -3.210526000      1.511128000     -1.744888000
H       -2.868206000      2.527711000     -2.245158000
B       -3.773974000      1.473802000     -0.064900000
H       -3.806231000      2.465078000      0.581104000
B       -4.855134000      0.964767000     -1.376393000
H       -5.790426000      1.631360000     -1.674303000
B       -4.867796000     -0.808412000     -1.424901000
H       -5.813936000     -1.442475000     -1.757711000
B       -3.792893000     -1.400402000     -0.146382000
H       -3.850242000     -2.420800000      0.451671000
B       -3.233173000     -1.362238000     -1.827477000
H       -2.906081000     -2.360101000     -2.370924000
B       -3.102482000      0.010329000      0.690765000
H       -2.650739000     -0.033422000      1.786306000
B       -3.870587000      0.102923000     -2.597736000
H       -4.088512000      0.139242000     -3.763577000
B       -4.792469000      0.035708000      0.151949000
H       -5.668958000      0.017416000      0.951527000
C       -2.239805000      0.871466000     -0.499746000
C       -2.251504000     -0.804238000     -0.551037000
C       -0.874685000      4.157302000      0.882281000
H        0.075365000      4.550659000      1.266623000
H       -1.690856000      4.770695000      1.276206000
C       -0.869892000      4.171755000     -0.647385000
H       -1.887334000      4.264615000     -1.046379000
H       -0.277814000      5.008352000     -1.025857000
C       -0.954638000      2.384919000      2.709046000
H       -0.971556000      1.288133000      2.729918000
C       -2.170618000      2.886975000      3.484564000
H       -2.201953000      3.981039000      3.511332000
H       -2.125544000      2.538925000      4.520818000
H       -3.100356000      2.527450000      3.037752000
C        0.358934000      2.842092000      3.349168000
H        1.224183000      2.503047000      2.770498000
H        0.441389000      2.429976000      4.359336000
H        0.409577000      3.931398000      3.441605000
C        0.649921000      2.789138000     -2.207638000
H        0.882657000      1.720052000     -2.294727000
C       -0.026705000      3.235736000     -3.502462000
H       -0.937765000      2.665146000     -3.695892000
H        0.653115000      3.097990000     -4.348418000
H       -0.289618000      4.298247000     -3.466405000
C        1.960440000      3.538928000     -1.958980000
H        1.796013000      4.617488000     -1.866591000
H        2.644946000      3.390163000     -2.799720000
H        2.450675000      3.185335000     -1.047695000
N       -0.395063000     -2.860944000     -1.200612000
C       -0.511820000     -4.220669000     -0.653812000
H        0.478692000     -4.628482000     -0.413112000
H       -0.991941000     -4.880336000     -1.382949000
C       -1.357383000     -4.103452000      0.614897000
H       -2.426820000     -4.189770000      0.388442000
H       -1.094872000     -4.888818000      1.327813000
C       -0.959112000     -2.554229000      2.634221000
H       -0.806736000     -1.473656000      2.751959000
C       -2.263607000     -2.929368000      3.334668000
H       -3.113870000     -2.389158000      2.911847000
H       -2.199035000     -2.693263000      4.400795000
H       -2.463858000     -4.002634000      3.250908000
C        0.248124000     -3.269477000      3.244134000
H        0.152225000     -4.357530000      3.168053000
H        0.333148000     -3.027136000      4.307874000
H        1.174774000     -2.970170000      2.745775000
C        0.491071000     -2.621004000     -2.359452000
H        0.497143000     -1.533410000     -2.503020000
C       -0.082548000     -3.254300000     -3.625395000
H       -0.099836000     -4.346645000     -3.553276000
H        0.541014000     -2.997393000     -4.486788000
H       -1.099031000     -2.904777000     -3.818333000
C        1.932185000     -3.071591000     -2.104351000
H        2.329399000     -2.640944000     -1.179904000
H        2.572005000     -2.752361000     -2.932611000
H        2.012562000     -4.161240000     -2.040718000
N       -1.040104000     -2.787064000      1.181245000
C        2.883072000     -0.043524000      1.130290000
C        4.146042000     -0.045441000      0.461694000
C        4.245760000     -0.003200000     -0.951787000
C        5.346665000     -0.088568000      1.215070000
C        5.480235000     -0.004957000     -1.576693000
H        3.330119000      0.034071000     -1.535386000
C        6.582470000     -0.093513000      0.586660000
H        5.287232000     -0.119477000      2.299957000
C        6.649707000     -0.051279000     -0.808028000
H        5.546196000      0.029437000     -2.659753000
H        7.494240000     -0.128471000      1.174479000
H        7.617532000     -0.053327000     -1.300995000
H        3.003510000     -0.055289000      2.220548000

Sum of electronic and zero-point Energies=          -2268.680067
Sum of electronic and thermal Free Energies=        -2268.759421
103
A-Mes
Au       0.750237000      0.082733000     -0.236700000
P       -0.878119000     -1.703221000      0.009566000
P       -1.033317000      1.719750000      0.078943000
N       -1.042567000     -2.798048000     -1.260580000
N       -0.729257000     -2.873134000      1.184242000
B       -2.959413000     -0.174909000      1.670505000
H       -2.124165000     -0.209111000      2.504920000
B       -3.833196000     -1.625454000      1.129544000
H       -3.582066000     -2.647875000      1.671122000
B       -3.988989000     -1.538921000     -0.629279000
H       -3.841738000     -2.504701000     -1.296344000
B       -5.362961000     -1.104839000      0.402142000
H       -6.320484000     -1.804295000      0.449838000
B       -5.442639000      0.663866000      0.501351000
H       -6.460200000      1.263300000      0.618079000
B       -4.116250000      1.327414000     -0.468366000
H       -4.075504000      2.359896000     -1.044159000
B       -3.965185000      1.245251000      1.297526000
H       -3.805699000      2.224588000      1.942035000
B       -3.202163000     -0.034364000     -1.155916000
H       -2.516369000      0.050431000     -2.118681000
B       -4.720795000     -0.267042000      1.845714000
H       -5.203550000     -0.352272000      2.926457000
B       -4.970155000     -0.119440000     -1.036127000
H       -5.631094000     -0.090081000     -2.021358000
C       -2.615205000     -0.918277000      0.173058000
C       -2.689590000      0.765421000      0.271398000
C       -0.892532000     -4.185053000     -0.800803000
H        0.130814000     -4.543735000     -0.974674000
H       -1.586246000     -4.840304000     -1.336737000
C       -1.200515000     -4.174404000      0.695802000
H       -2.273855000     -4.302931000      0.880408000
H       -0.667414000     -4.979624000      1.207058000
C       -0.683491000     -2.455550000     -2.652363000
H       -0.755225000     -1.362593000     -2.716163000
C       -1.690428000     -3.045287000     -3.637882000
H       -1.661498000     -4.139728000     -3.630842000
H       -1.451776000     -2.722002000     -4.655548000
H       -2.708182000     -2.726133000     -3.403152000
C        0.752726000     -2.851175000     -3.005848000
H        1.463584000     -2.461800000     -2.270075000
H        1.016961000     -2.447816000     -3.988150000
H        0.872789000     -3.937412000     -3.062457000
C       -0.123155000     -2.709412000      2.515233000
H        0.059495000     -1.633438000      2.623926000
C       -1.071087000     -3.145274000      3.631469000
H       -2.015156000     -2.597523000      3.592036000
H       -0.609156000     -2.967045000      4.607029000
H       -1.293113000     -4.215660000      3.567245000
C        1.225294000     -3.428868000      2.600640000
H        1.108644000     -4.515017000      2.527133000
H        1.703241000     -3.222722000      3.563227000
H        1.897477000     -3.103158000      1.801324000
N       -1.114062000      2.962722000      1.251077000
C       -1.203932000      4.272038000      0.569367000
H       -0.203280000      4.728231000      0.514476000
H       -1.859812000      4.940352000      1.133006000
C       -1.746574000      4.034339000     -0.833895000
H       -2.842391000      4.047698000     -0.843883000
H       -1.392863000      4.810067000     -1.517641000
C       -0.748345000      2.470831000     -2.606411000
H       -0.492851000      1.403840000     -2.633111000
C       -1.848432000      2.727161000     -3.634972000
H       -2.744056000      2.140876000     -3.417160000
H       -1.496318000      2.463412000     -4.636635000
H       -2.130286000      3.785056000     -3.658200000
C        0.521867000      3.265505000     -2.917204000
H        0.335002000      4.344295000     -2.906991000
H        0.889902000      3.013024000     -3.916636000
H        1.309660000      3.044648000     -2.191216000
C       -0.217959000      2.982936000      2.433835000
H        0.811191000      3.183930000      2.084265000
C       -0.225345000      1.664329000      3.193360000
H       -1.203135000      1.480618000      3.645738000
H        0.519992000      1.704185000      3.992813000
H        0.030065000      0.813252000      2.553372000
C       -0.625445000      4.110772000      3.384227000
H       -0.490596000      5.103593000      2.949613000
H       -0.005390000      4.066603000      4.283980000
H       -1.672097000      3.998669000      3.684150000
N       -1.222748000      2.729465000     -1.235472000
C        2.615232000      0.128024000     -0.895911000
C        3.929120000      0.126442000     -0.366093000
C        5.056454000      0.052924000     -1.263567000
C        4.185798000      0.187595000      1.046624000
C        6.340269000      0.028501000     -0.744401000
C        5.493865000      0.164154000      1.507153000
H        7.185683000     -0.035829000     -1.424714000
H        5.678511000      0.210120000      2.577365000
H        2.631662000      0.114344000     -1.989351000
C        6.586312000      0.083664000      0.635287000
C        3.074938000      0.291779000      2.043062000
H        2.402908000     -0.572334000      1.983368000
H        3.466757000      0.347665000      3.061361000
H        2.465907000      1.183634000      1.858453000
C        7.990091000      0.084916000      1.159406000
H        8.403136000      1.101182000      1.129410000
H        8.036099000     -0.256911000      2.196057000
H        8.645147000     -0.545862000      0.552286000
C        4.888354000     -0.010678000     -2.758521000
H        4.362328000      0.867095000     -3.149105000
H        5.863047000     -0.051274000     -3.248702000
H        4.327873000     -0.898251000     -3.070803000

Sum of electronic and zero-point Energies=          -2386.509995
Sum of electronic and thermal Free Energies=        -2386.592421


132
A-Dmp
Au       0.077764000     -0.158093000     -0.027447000
P       -1.576520000      0.632348000     -1.665177000
P       -1.519890000      0.354184000      1.765638000
N       -1.053963000      1.910266000     -2.631631000
N       -2.205953000     -0.246032000     -2.934571000
B       -4.133374000      0.277718000      0.015096000
H       -3.918474000     -0.870798000     -0.150883000
B       -4.652580000      1.346686000     -1.303352000
H       -4.829552000      0.855551000     -2.365228000
B       -3.780741000      2.875393000     -1.136813000
H       -3.353026000      3.433219000     -2.088285000
B       -5.462464000      2.750937000     -0.589062000
H       -6.326615000      3.310585000     -1.179581000
B       -5.455844000      2.547180000      1.172577000
H       -6.315545000      2.961917000      1.878013000
B       -3.771142000      2.545144000      1.716185000
H       -3.339828000      2.895265000      2.760035000
B       -4.648322000      1.012408000      1.552251000
H       -4.810994000      0.303883000      2.485939000
B       -2.728589000      2.731738000      0.286784000
H       -1.613306000      3.130537000      0.325677000
B       -5.688335000      1.123004000      0.118075000
H       -6.701422000      0.508765000      0.047132000
B       -4.256977000      3.625820000      0.397729000
H       -4.243799000      4.804467000      0.537633000
C       -3.056390000      1.388095000     -0.700385000
C       -3.055897000      1.192997000      0.968916000
C       -1.346398000      1.677149000     -4.050628000
H       -0.454659000      1.308093000     -4.574652000
H       -1.673082000      2.604442000     -4.532224000
C       -2.453819000      0.625477000     -4.090041000
H       -3.443708000      1.093303000     -4.032137000
H       -2.405093000      0.043200000     -5.012805000
C        0.064845000      2.797932000     -2.260825000
H        0.181159000      2.691674000     -1.174972000
C       -0.269453000      4.259532000     -2.553698000
H       -0.394140000      4.432509000     -3.627658000
H        0.545630000      4.905654000     -2.213650000
H       -1.188064000      4.565437000     -2.048506000
C        1.382452000      2.375593000     -2.912561000
H        1.580610000      1.313484000     -2.740585000
H        2.211160000      2.948374000     -2.486906000
H        1.377920000      2.558718000     -3.991756000
C       -2.487960000     -1.691115000     -2.975432000
H       -2.178912000     -2.082502000     -1.998601000
C       -3.973174000     -1.990196000     -3.178750000
H       -4.587809000     -1.556945000     -2.387631000
H       -4.138538000     -3.071807000     -3.189587000
H       -4.325819000     -1.596904000     -4.138196000
C       -1.636078000     -2.379687000     -4.043706000
H       -1.932434000     -2.081759000     -5.054735000
H       -1.767909000     -3.463587000     -3.981257000
H       -0.576798000     -2.149569000     -3.909990000
N       -2.171513000     -0.663196000      2.972050000
C       -1.765329000     -0.179222000      4.305486000
H       -0.875339000     -0.731244000      4.646352000
H       -2.572737000     -0.346624000      5.022550000
C       -1.453432000      1.304202000      4.181701000
H       -2.355491000      1.912196000      4.319216000
H       -0.722172000      1.607322000      4.935340000
C        0.188665000      2.431035000      2.577374000
H        0.342604000      2.414405000      1.491402000
C       -0.202859000      3.850590000      2.985071000
H       -1.118539000      4.175636000      2.486827000
H        0.598816000      4.548193000      2.725048000
H       -0.358636000      3.923022000      4.066572000
C        1.491453000      1.988789000      3.244171000
H        1.415668000      2.017964000      4.336320000
H        2.309443000      2.655089000      2.955328000
H        1.752909000      0.970746000      2.943522000
C       -2.186545000     -2.142555000      2.859474000
H       -1.153473000     -2.508009000      2.984487000
C       -2.703932000     -2.615100000      1.511414000
H       -3.754835000     -2.345797000      1.383895000
H       -2.616839000     -3.701980000      1.454740000
H       -2.121612000     -2.208606000      0.677591000
C       -3.048043000     -2.744785000      3.971659000
H       -2.635196000     -2.578720000      4.969372000
H       -3.116340000     -3.826763000      3.827973000
H       -4.061473000     -2.332343000      3.938802000
N       -0.893235000      1.468380000      2.841468000
C        2.048257000     -0.295464000     -0.019751000
C        3.138360000     -1.217408000      0.006221000
C        4.477674000     -0.677626000      0.046209000
C        2.978302000     -2.640805000      0.022568000
C        5.570985000     -1.533762000      0.124265000
C        4.107793000     -3.454264000      0.104889000
H        6.571385000     -1.112644000      0.152863000
H        3.974618000     -4.532028000      0.116658000
H        2.458014000      0.722174000      0.007216000
C        5.390659000     -2.914156000      0.158502000
H        6.252424000     -3.573361000      0.217554000
C        1.677304000     -3.365377000     -0.065732000
C        1.093836000     -3.893076000      1.102290000
C        1.183421000     -3.731846000     -1.334024000
C        0.019118000     -4.777039000      0.977909000
C        0.102912000     -4.612895000     -1.408145000
C       -0.489759000     -5.155971000     -0.265647000
H       -0.409949000     -5.207357000      1.880717000
H       -0.255021000     -4.919024000     -2.388722000
C        4.758734000      0.789826000     -0.003368000
C        4.872439000      1.439125000     -1.249292000
C        4.998044000      1.499719000      1.190087000
C        5.175735000      2.802241000     -1.273770000
C        5.294155000      2.863077000      1.116068000
C        5.386635000      3.535812000     -0.104001000
H        5.267193000      3.300380000     -2.236844000
H        5.473578000      3.410714000      2.039069000
C        4.728037000      0.679563000     -2.543004000
H        4.724214000      1.359710000     -3.397921000
H        5.559813000     -0.020736000     -2.681858000
H        3.809290000      0.086147000     -2.577713000
C        4.979830000      0.808225000      2.529215000
H        4.107505000      0.159078000      2.649968000
H        5.864448000      0.173537000      2.656926000
H        4.979546000      1.534481000      3.345572000
C        5.751541000      4.994877000     -0.159497000
H        5.420745000      5.527337000      0.736498000
H        6.838470000      5.121127000     -0.229607000
H        5.311950000      5.487376000     -1.031353000
C        1.644392000     -3.560989000      2.465636000
H        2.669447000     -3.927614000      2.587600000
H        1.672942000     -2.478992000      2.635592000
H        1.038271000     -4.014521000      3.253923000
C        1.851036000     -3.244153000     -2.593405000
H        2.906197000     -3.536542000     -2.625030000
H        1.366373000     -3.657854000     -3.480502000
H        1.821744000     -2.151312000     -2.665512000
C       -1.637043000     -6.124482000     -0.376314000
H       -2.589732000     -5.600972000     -0.523555000
H       -1.507765000     -6.800027000     -1.227014000
H       -1.735159000     -6.734771000      0.525474000

Sum of electronic and zero-point Energies=          -2966.111771
Sum of electronic and thermal Free Energies=        -2966.212976

79
B-Mes
C       -3.014837000      0.221073000      0.345810000
C       -4.372281000     -0.053279000      0.593211000
H       -4.730702000     -1.073886000      0.557548000
C       -5.285879000      0.953187000      0.879643000
H       -6.325771000      0.702434000      1.065686000
C       -4.854870000      2.275341000      0.922464000
H       -5.553720000      3.077148000      1.141323000
C       -3.517487000      2.564730000      0.686711000
H       -3.174979000      3.594515000      0.725345000
C       -2.577359000      1.562585000      0.401985000
C       -1.177530000      2.050599000      0.201713000
C       -0.347599000      2.286319000      1.318216000
C        0.870252000      2.963819000      1.182621000
H        1.501379000      3.153336000      2.042245000
C        1.248727000      3.428318000     -0.072973000
H        2.185820000      3.967532000     -0.178181000
C        0.447150000      3.235490000     -1.193021000
H        0.754305000      3.632448000     -2.152755000
C       -0.774298000      2.565021000     -1.049145000
C       -1.977662000     -2.378984000      1.472479000
C       -1.884575000     -1.498550000      2.728544000
H       -1.771217000     -2.146136000      3.605770000
H       -2.780723000     -0.889640000      2.869593000
H       -1.026207000     -0.820766000      2.691530000
C       -0.751652000     -3.307983000      1.431016000
H       -0.760853000     -3.940866000      2.326080000
H        0.184105000     -2.741964000      1.428065000
H       -0.747826000     -3.968305000      0.561415000
C       -3.238451000     -3.249759000      1.548849000
H       -3.329649000     -3.929343000      0.697977000
H       -4.156811000     -2.665740000      1.635223000
H       -3.173947000     -3.870379000      2.450262000
C       -2.485016000     -1.963650000     -1.651743000
C       -3.993088000     -2.236633000     -1.733504000
H       -4.199823000     -2.722539000     -2.694156000
H       -4.576949000     -1.313961000     -1.706362000
H       -4.355795000     -2.906745000     -0.951095000
C       -2.123177000     -0.954565000     -2.754913000
H       -1.039429000     -0.831398000     -2.849668000
H       -2.563342000      0.029888000     -2.574429000
H       -2.503892000     -1.329083000     -3.712583000
C       -1.712481000     -3.268993000     -1.896672000
H       -2.025016000     -4.071807000     -1.223336000
H       -0.630321000     -3.131319000     -1.798437000
H       -1.912665000     -3.608350000     -2.919473000
O       -1.659926000      2.389513000     -2.059106000
O       -0.826489000      1.831971000      2.504242000
C       -1.379563000      2.980703000     -3.318319000
H       -2.241621000      2.761653000     -3.948397000
H       -1.261450000      4.066805000     -3.231855000
H       -0.480588000      2.549784000     -3.775160000
C       -0.184433000      2.252109000      3.697736000
H       -0.800343000      1.877236000      4.515408000
H        0.824684000      1.831646000      3.788155000
H       -0.128419000      3.344945000      3.756511000
Au       0.376914000     -0.534161000     -0.372957000
P       -1.882827000     -1.185710000     -0.017337000
C        2.278824000     -0.289705000     -0.965247000
H        2.322777000     -0.135526000     -2.046904000
C        3.562732000     -0.315112000     -0.406942000
C        3.786090000     -0.485288000      1.012784000
C        4.717674000     -0.173330000     -1.275866000
C        5.083702000     -0.514839000      1.493547000
C        5.986827000     -0.213832000     -0.730993000
C        6.195306000     -0.387608000      0.647299000
H        5.250943000     -0.640234000      2.559821000
H        6.850707000     -0.109071000     -1.381773000
C        4.583749000      0.011914000     -2.762622000
H        4.083872000     -0.839822000     -3.235694000
H        4.012221000      0.911673000     -3.012743000
H        5.568827000      0.110233000     -3.222378000
C        7.584079000     -0.460239000      1.197531000
H        7.962125000     -1.487193000      1.108683000
H        8.271224000      0.183300000      0.641938000
H        7.618223000     -0.189832000      2.255237000
C        2.661428000     -0.631295000      1.988986000
H        1.961136000      0.205782000      1.919180000
H        2.087118000     -1.541682000      1.789334000
H        3.044285000     -0.687663000      3.010509000

Sum of electronic and zero-point Energies=          -1871.559233
Sum of electronic and thermal Free Energies=        -1871.635047


