%nprocshared=32
%mem=96GB
#p  B3LYP EmpiricalDispersion=GD3 opt=cartesian    SCRFDef=AsymmetricIEFPCM  SCRF=(SMD,SOLVENT=dichloromethane) GEN pseudo=read  scfcyc=100 scf=xqc

Ru-H + water

 0 1
29       3.135397000     -0.513031000     -0.886460000
7        4.160727000      0.709890000     -2.213391000
7        4.868414000      0.225812000     -3.274640000
7        6.865943000     -0.316844000     -1.346304000
7        6.767106000     -1.152130000     -2.406963000
7        3.972197000     -2.245269000     -1.541256000
7        4.538800000     -2.286950000     -2.780972000
6        4.186807000      2.052417000     -2.297505000
6        4.926767000      2.440496000     -3.437195000
1        5.129066000      3.445109000     -3.774616000
6        5.339852000      1.256479000     -4.016620000
1        5.950817000      1.069881000     -4.887967000
6        3.551060000      2.926490000     -1.284836000
6        3.901844000      2.823349000      0.080643000
6        3.295473000      3.690469000      1.000323000
1        3.578124000      3.618261000      2.048534000
6        2.348183000      4.639807000      0.617390000
6        2.026880000      4.735571000     -0.741431000
1        1.285024000      5.463106000     -1.060357000
6        2.619612000      3.910481000     -1.698055000
6        4.917749000      1.829893000      0.600077000
1        4.412748000      0.999072000      1.107492000
1        5.526434000      1.381751000     -0.182914000
6        1.666153000      5.530484000      1.627156000
1        1.830644000      6.589946000      1.400144000
1        2.028400000      5.341316000      2.641423000
1        0.582710000      5.365907000      1.615753000
6        2.248816000      4.098699000     -3.152971000
1        3.015182000      4.669660000     -3.689175000
1        1.307393000      4.645978000     -3.243348000
1        2.146986000      3.144136000     -3.678088000
6        8.053558000     -0.560799000     -0.776342000
6        8.734913000     -1.588343000     -1.477842000
1        9.712984000     -1.997732000     -1.270475000
6        7.877532000     -1.929952000     -2.510938000
1        7.978380000     -2.653838000     -3.307739000
6        8.472321000      0.238143000      0.401347000
6        8.780386000     -0.391293000      1.625700000
6        9.096358000      0.395377000      2.741051000
1        9.318610000     -0.096871000      3.685644000
6        9.125842000      1.789955000      2.675950000
6        8.842971000      2.395989000      1.446503000
1        8.877672000      3.481127000      1.371184000
6        8.522634000      1.650129000      0.308583000
6        8.779823000     -1.897702000      1.761869000
1        8.741657000     -2.195520000      2.813835000
1        9.686532000     -2.336180000      1.328296000
1        7.933623000     -2.351066000      1.240624000
6        9.480581000      2.626585000      3.882932000
1        9.446083000      2.037874000      4.804121000
1        8.796130000      3.474388000      3.995304000
1       10.492147000      3.041736000      3.793391000
6        8.261174000      2.369583000     -0.996467000
1        7.200696000      2.359171000     -1.263177000
1        8.790580000      1.886634000     -1.825197000
1        8.590827000      3.411698000     -0.934854000
6        3.621411000     -3.506946000     -1.218850000
6        3.949973000     -4.373404000     -2.284095000
1        3.810550000     -5.442220000     -2.327733000
6        4.534004000     -3.559828000     -3.240346000
1        4.971532000     -3.798630000     -4.198551000
6        3.098668000     -3.857333000      0.119846000
6        1.944075000     -4.661085000      0.253316000
6        1.529743000     -5.049432000      1.531676000
1        0.648484000     -5.679035000      1.629142000
6        2.191891000     -4.621936000      2.688475000
6        3.332244000     -3.831124000      2.534620000
1        3.874243000     -3.505233000      3.419419000
6        3.813265000     -3.456720000      1.274209000
6        1.125121000     -5.093537000     -0.942266000
1        0.140323000     -5.446814000     -0.626041000
1        1.604941000     -5.904698000     -1.499492000
1        0.976961000     -4.266577000     -1.641849000
6        1.646647000     -4.966026000      4.052264000
1        0.773678000     -4.339810000      4.278760000
1        2.389298000     -4.802326000      4.838488000
1        1.315952000     -6.008851000      4.100835000
6        5.099569000     -2.664977000      1.191726000
1        5.619604000     -2.674830000      2.152920000
1        4.930091000     -1.621547000      0.908831000
1        5.769634000     -3.071448000      0.428404000
5        5.497363000     -1.179485000     -3.296648000
1        5.804980000     -1.467892000     -4.427117000
1        5.580461000      2.300324000      1.333839000
7        1.274812000      0.159161000      1.324933000
6        1.610044000      0.079856000      0.062288000
1        0.801826000      0.506160000     -0.545859000
6       -0.005354000      0.781953000      1.752378000
1       -0.771598000      0.460388000      1.045843000
1       -0.269821000      0.373103000      2.730864000
6        0.062856000      2.306635000      1.790156000
1        0.318854000      2.704531000      0.805333000
1        0.811579000      2.665007000      2.498945000
1       -0.913437000      2.707006000      2.079138000
6        2.123750000     -0.406023000      2.390983000
1        1.558589000     -1.219269000      2.858685000
1        2.982199000     -0.851528000      1.890407000
6        2.562602000      0.615248000      3.437223000
1        1.716035000      1.005866000      4.008908000
1        3.083627000      1.455019000      2.971697000
1        3.245362000      0.131400000      4.141867000
29      -2.292702000     -0.861030000     -1.048523000
7       -2.626364000      1.267148000     -0.805379000
7       -3.605433000      1.623573000      0.075442000
7       -4.385244000     -0.985477000     -1.384075000
7       -5.180440000     -0.266090000     -0.535846000
7       -2.728984000     -1.151801000      1.003478000
7       -3.739086000     -0.408313000      1.544876000
6       -1.939576000      2.368952000     -1.083915000
6       -2.442532000      3.472744000     -0.372430000
6       -3.504476000      2.944821000      0.356365000
6       -5.185908000     -1.548327000     -2.279835000
6       -6.530127000     -1.210737000     -2.041869000
6       -6.475261000     -0.391029000     -0.920044000
6       -2.125509000     -1.774795000      2.009957000
6       -2.721465000     -1.442213000      3.238082000
6       -3.745288000     -0.565469000      2.890107000
5       -4.568577000      0.540468000      0.638222000
1       -5.427757000      1.054272000      1.269124000
35      -4.625861000      3.837838000      1.558558000
35      -1.805381000      5.233097000     -0.370084000
35      -0.509189000      2.329985000     -2.292377000
35      -7.908254000      0.432092000     -0.041323000
35      -8.043971000     -1.739926000     -3.008662000
35      -4.486976000     -2.633874000     -3.640365000
35      -4.954908000      0.293527000      4.029623000
35      -2.223630000     -2.024358000      4.947479000
35      -0.643037000     -2.879352000      1.702152000
6        0.149340000     -1.588057000     -2.724785000
7       -0.785402000     -1.401638000     -2.066352000
6        1.322983000     -1.797486000     -3.557417000
1        1.819854000     -2.731314000     -3.281839000
1        2.028818000     -0.975028000     -3.407815000
1        1.026586000     -1.838400000     -4.609077000

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

Cu 0
SDD





