%nprocshared=24
%mem=360GB
#p  B3LYP EmpiricalDispersion=GD3 integral=(grid=ultrafine) FREQ  SCRFDef=AsymmetricIEFPCM  SCRF=(SMD,,SOLVENT=dichloromethane) GEN pseudo=read  scfcyc=100 scf=xqc

Ru-H + water

 0 1
29      -2.415294000     -1.032115000     -1.378276000
7       -0.385972000      1.115649000      1.834830000
6       -0.576995000     -0.075469000      1.346928000
1       -1.166553000     -0.677796000      2.049211000
6       -0.878372000      1.487843000      3.188941000
1       -0.642993000      0.655185000      3.856776000
1       -0.304656000      2.354025000      3.525886000
6       -2.374084000      1.782145000      3.184678000
1       -2.933873000      0.908158000      2.840006000
1       -2.607348000      2.619909000      2.525601000
1       -2.707909000      2.030989000      4.197147000
6        0.370913000      2.151891000      1.103141000
1        1.270500000      2.371321000      1.684167000
1        0.672153000      1.696010000      0.162076000
6       -0.426879000      3.431373000      0.869685000
1       -0.674765000      3.936050000      1.807981000
1       -1.350495000      3.229149000      0.323378000
1        0.179308000      4.119157000      0.273995000
29       0.085009000     -0.981888000     -0.211093000
7        2.966448000      0.182749000      1.502100000
7        3.696505000      1.329254000      1.389417000
7        5.291562000      0.507362000     -1.920732000
7        5.141060000      0.564267000     -0.568047000
7        2.484762000      1.077034000     -1.667918000
7        3.129958000      2.054919000     -0.973452000
6        2.660514000      0.067110000      2.783647000
6        3.163987000      1.142442000      3.543983000
6        3.827715000      1.922743000      2.605384000
6        6.118312000     -0.496705000     -2.162400000
6        6.551517000     -1.116057000     -0.975490000
6        5.909843000     -0.389825000      0.022816000
6        1.572546000      1.687687000     -2.406903000
6        1.572058000      3.081361000     -2.196766000
6        2.590853000      3.267159000     -1.270240000
5        4.285076000      1.734192000      0.016374000
1        4.953047000      2.712746000      0.160254000
35       4.781613000      3.505222000      2.919665000
35       2.974276000      1.455693000      5.383753000
35       1.703857000     -1.423516000      3.422370000
35       6.131953000     -0.632236000      1.873550000
35       7.692296000     -2.592595000     -0.774517000
35       6.568522000     -0.967095000     -3.933923000
35       3.128068000      4.882738000     -0.482459000
35       0.438377000      4.373372000     -2.948580000
35       0.478248000      0.717719000     -3.595369000
1        2.331105000     -3.156143000      0.850660000
1        3.476482000     -4.147209000     -0.086852000
6        3.241264000     -3.131653000      0.246399000
1        4.061469000     -2.776983000      0.876979000
6        3.063446000     -2.173876000     -0.925621000
1        3.964518000     -2.134134000     -1.541668000
1        2.849344000     -1.170280000     -0.568713000
7        1.940914000     -2.579888000     -1.804838000
6        0.736415000     -2.142167000     -1.594639000
1        0.029707000     -2.552394000     -2.315992000
1        3.052469000     -2.970993000     -3.521086000
6        2.339320000     -3.514165000     -2.890908000
1        0.662741000     -3.268282000     -4.259170000
1        1.609626000     -4.748022000     -4.470727000
6        1.195033000     -4.062207000     -3.725834000
1        0.477204000     -4.617378000     -3.113787000
1        2.888952000     -4.331692000     -2.413056000
7       -3.014447000      0.925143000     -1.058795000
7       -4.272656000      1.134193000     -0.578283000
7       -5.388732000     -0.792210000     -2.379719000
7       -5.836217000     -0.791884000     -1.094533000
7       -3.261966000     -1.776832000      0.299177000
7       -4.231657000     -0.995009000      0.858010000
6       -2.623086000      2.066022000     -1.635769000
6       -3.633108000      3.033841000     -1.541035000
6       -4.679185000      2.402041000     -0.870516000
6       -6.167092000     -1.655995000     -3.038458000
6       -7.126629000     -2.233458000     -2.184556000
6       -6.884438000     -1.655843000     -0.942310000
6       -2.836723000     -2.630252000      1.253707000
6       -3.542169000     -2.381474000      2.452559000
6       -4.417055000     -1.350835000      2.149687000
5       -5.113857000     -0.010706000      0.034699000
1       -5.916734000      0.445419000      0.797295000
6       -2.022376000     -1.836297000     -4.316888000
7       -2.061715000     -1.550926000     -3.194293000
6       -1.968526000     -2.202362000     -5.721701000
1       -1.147841000     -2.906862000     -5.887097000
1       -1.810330000     -1.310327000     -6.335315000
1       -2.912053000     -2.674359000     -6.012132000
1       -3.447021000     -2.913009000      3.387623000
1       -5.178873000     -0.870347000      2.745590000
1       -7.895438000     -2.955098000     -2.422538000
1       -6.015917000     -1.816728000     -4.099346000
1       -3.620012000      4.051201000     -1.903794000
1       -1.643092000      2.131778000     -2.085327000
6       -7.562914000     -1.878420000      0.358930000
6       -7.248854000     -3.020181000      1.124667000
6       -8.518713000     -0.952472000      0.827262000
6       -7.885288000     -3.209642000      2.356633000
6       -9.132760000     -1.177921000      2.064019000
6       -8.825906000     -2.297106000      2.846715000
1       -7.636910000     -4.088317000      2.948196000
1       -9.869496000     -0.462678000      2.424103000
6       -6.033398000      2.925773000     -0.561332000
6       -6.990948000      3.009021000     -1.595202000
6       -6.356310000      3.356962000      0.741598000
6       -8.259402000      3.522030000     -1.301601000
6       -7.639058000      3.854704000      0.994381000
6       -8.603859000      3.948929000     -0.014574000
1       -9.000672000      3.577153000     -2.095854000
1       -7.889419000      4.178166000      2.002402000
6       -1.763639000     -3.620562000      1.037235000
6       -0.827485000     -3.794967000      2.075253000
6       -1.649230000     -4.421217000     -0.120243000
6        0.221657000     -4.710214000      2.005335000
6       -0.567806000     -5.312087000     -0.195103000
6        0.369245000     -5.474137000      0.827189000
1       -0.931124000     -3.183308000      2.967186000
1       -0.473826000     -5.930097000     -1.086124000
6       -8.860345000      0.274912000      0.020476000
1       -9.061048000      0.024462000     -1.026552000
1       -9.737488000      0.785144000      0.427645000
1       -8.029032000      0.985303000      0.019598000
6       -9.473491000     -2.497550000      4.196139000
1       -9.492064000     -3.554436000      4.480176000
1       -8.924267000     -1.958759000      4.979305000
1      -10.501870000     -2.121763000      4.207199000
6       -6.233256000     -4.022332000      0.631216000
1       -5.316785000     -3.522629000      0.309571000
1       -5.974252000     -4.741710000      1.412990000
1       -6.611178000     -4.581372000     -0.232672000
6       -5.336124000      3.278264000      1.849603000
1       -5.711916000      3.733974000      2.769875000
1       -5.071389000      2.238865000      2.068025000
1       -4.409569000      3.789673000      1.567230000
6       -9.974765000      4.512648000      0.272350000
1      -10.736633000      4.055496000     -0.367247000
1      -10.263024000      4.353583000      1.316244000
1      -10.002210000      5.594444000      0.087635000
6       -6.670721000      2.536313000     -2.993553000
1       -6.273201000      1.516046000     -2.985044000
1       -7.563363000      2.554672000     -3.625452000
1       -5.910018000      3.168983000     -3.464842000
6        1.493866000     -6.468664000      0.687788000
1        2.465852000     -6.005727000      0.890151000
1        1.385650000     -7.295224000      1.401787000
1        1.523895000     -6.896431000     -0.318392000
6       -2.636900000     -4.403837000     -1.263019000
1       -2.789455000     -5.418064000     -1.647282000
1       -3.603435000     -3.992462000     -0.971610000
1       -2.273667000     -3.789101000     -2.091849000
6        1.178344000     -4.881976000      3.158661000
1        0.858239000     -4.306960000      4.032395000
1        1.249907000     -5.932534000      3.463823000
1        2.192192000     -4.558858000      2.894012000

Cu 0
SDD
F 1 1.00
3.525 1.0
 ****
B C N H BR 0
6-31g(d,p)
 ****

Cu 0
SDD





