%nprocshared=24
%mem=360GB
#p  B3LYP EmpiricalDispersion=GD3 integral=(grid=ultrafine) opt=(TS,calcfc,noeigentest,modredundant,maxstep=1) FREQ  SCRFDef=AsymmetricIEFPCM  SCRF=(SMD,SOLVENT=dichloromethane) GEN pseudo=read  scfcyc=100 scf=xqc

Ru-H + water

 0 1
29       0.287738000     -0.571196000     -1.031642000
7       -0.728673000      1.162611000     -0.597552000
7       -1.080045000      1.313482000      0.697263000
7       -2.705624000     -1.435369000     -0.392292000
7       -2.960675000     -0.334889000      0.333786000
7       -0.218079000     -1.628198000      0.777014000
7       -1.003394000     -1.062427000      1.714173000
6       -0.528246000      2.380300000     -1.106013000
6       -0.712708000      3.356641000     -0.107973000
6       -1.048013000      2.630597000      1.032311000
6       -3.642141000     -1.512422000     -1.328387000
6       -4.545387000     -0.437369000     -1.223039000
6       -4.083634000      0.293131000     -0.134623000
6        0.091353000     -2.850864000      1.207346000
6       -0.488608000     -3.086795000      2.470902000
6       -1.174625000     -1.915436000      2.761612000
5       -1.889973000      0.160558000      1.377679000
1       -2.412272000      0.583275000      2.347570000
35      -0.603547000      5.222849000     -0.290510000
35      -6.019290000     -0.117362000     -2.348838000
35      -0.347257000     -4.647427000      3.511531000
6       -0.069240000     -2.677893000     -3.232446000
7        0.170087000     -1.775125000     -2.548792000
6       -0.362981000     -3.825754000     -4.069486000
1       -0.382335000     -4.724003000     -3.445466000
1        0.409200000     -3.932357000     -4.836626000
1       -1.338325000     -3.691680000     -4.543868000
6       -3.583585000     -2.599726000     -2.350959000
9       -2.702389000     -3.560045000     -2.004625000
9       -4.782803000     -3.188087000     -2.539791000
9       -3.190370000     -2.117988000     -3.559966000
6       -4.623244000      1.547964000      0.474225000
9       -4.706576000      1.453737000      1.817532000
9       -3.834630000      2.616425000      0.194917000
9       -5.852234000      1.834314000      0.012068000
6       -0.342272000      2.482417000     -2.591672000
9        0.709611000      1.754694000     -3.032322000
9       -1.432900000      1.994416000     -3.229280000
9       -0.164671000      3.748817000     -3.001664000
6       -1.380287000      3.094316000      2.422374000
9       -0.816849000      2.286051000      3.347880000
9       -0.936550000      4.343163000      2.642348000
9       -2.709683000      3.098008000      2.657343000
6       -1.960074000     -1.508492000      3.972921000
9       -1.871902000     -2.424545000      4.950333000
9       -1.509578000     -0.335043000      4.471639000
9       -3.271961000     -1.344217000      3.688223000
6        0.758377000     -3.821325000      0.280907000
9        1.387776000     -4.812722000      0.944491000
9       -0.160393000     -4.410727000     -0.526391000
9        1.659716000     -3.228077000     -0.518214000
7        4.261695000     -0.245330000     -0.855079000
7        3.892187000      1.458595000      0.371779000
6        3.226478000      0.452691000     -0.286350000
6        5.511875000      0.304868000     -0.564695000
1        6.429657000     -0.117715000     -0.942166000
6        5.277705000      1.379112000      0.222245000
1        5.948510000      2.085975000      0.684864000
6        3.274614000      2.484576000      1.171539000
6        3.197577000      3.796504000      0.652683000
6        2.573069000      4.765575000      1.445156000
1        2.479017000      5.780682000      1.078434000
6        2.061683000      4.448303000      2.703238000
1        1.559148000      5.211558000      3.289227000
6        2.201086000      3.161655000      3.212318000
1        1.816880000      2.929851000      4.200277000
6        2.834910000      2.157215000      2.467158000
6        3.768392000      4.141904000     -0.721998000
1        4.680950000      3.552956000     -0.858567000
6        3.045395000      0.774683000      3.071897000
1        3.719307000      0.219275000      2.414848000
6        3.715649000      0.844646000      4.454586000
1        3.068900000      1.323231000      5.197840000
1        4.656890000      1.403751000      4.415690000
1        3.935953000     -0.167145000      4.813534000
6        1.721967000     -0.001128000      3.131927000
1        1.881599000     -1.013058000      3.520820000
1        1.291664000     -0.080374000      2.133715000
1        0.992949000      0.499203000      3.776467000
6        4.119099000     -1.457708000     -1.619481000
6        3.644324000     -1.375619000     -2.944743000
6        3.522499000     -2.574486000     -3.659521000
1        3.156368000     -2.556578000     -4.680010000
6        3.873449000     -3.793340000     -3.082241000
1        3.770285000     -4.711718000     -3.654225000
6        4.367402000     -3.841012000     -1.780113000
1        4.641334000     -4.799227000     -1.353209000
6        4.505417000     -2.674957000     -1.016885000
6        3.328142000     -0.025977000     -3.586572000
1        2.826887000      0.581555000     -2.829755000
6        5.038254000     -2.720795000      0.417296000
1        5.668929000     -1.838564000      0.559287000
6        3.905401000     -2.627286000      1.460454000
1        3.325540000     -3.552564000      1.485482000
1        3.224039000     -1.802122000      1.244639000
1        4.329558000     -2.470546000      2.458719000
6        5.921916000     -3.942780000      0.706370000
1        6.375786000     -3.841019000      1.697917000
1        6.729042000     -4.044450000     -0.027008000
1        5.344466000     -4.873793000      0.708815000
6        2.792404000      3.731068000     -1.835680000
1        1.881072000      4.332349000     -1.783255000
1        2.515704000      2.680337000     -1.747494000
1        3.241302000      3.884909000     -2.823695000
6        4.163593000      5.617937000     -0.871601000
1        4.691162000      5.762426000     -1.820443000
1        4.823842000      5.947042000     -0.062096000
1        3.287887000      6.276183000     -0.885092000
6        2.387813000     -0.109507000     -4.796577000
1        2.114335000      0.901547000     -5.113459000
1        1.466335000     -0.645791000     -4.558022000
1        2.864901000     -0.602761000     -5.651215000
6        4.626741000      0.704123000     -3.987249000
1        5.175467000      0.128297000     -4.742069000
1        5.289853000      0.860693000     -3.132813000
1        4.392858000      1.685803000     -4.414518000

B 1 54 B

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

Cu 0
SDD









