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

Ru-H + water

 0 1
29      -1.365664000      0.692364000      0.937516000
7       -1.310435000     -0.616142000     -0.798125000
7       -0.111753000     -0.852958000     -1.404905000
7        0.157032000      1.851276000     -0.010859000
7        1.174047000      1.196432000     -0.650999000
7        0.425975000     -0.591148000      1.631409000
7        1.320087000     -0.951881000      0.669090000
6       -2.232345000     -1.251411000     -1.512752000
6       -1.656259000     -1.913542000     -2.611957000
6       -0.299649000     -1.631043000     -2.497554000
6        0.456651000      3.146753000     -0.056800000
6        1.673285000      3.368189000     -0.724326000
6        2.093036000      2.093147000     -1.082236000
6        0.729165000     -1.292964000      2.713500000
6        1.833512000     -2.136442000      2.485197000
6        2.173968000     -1.882677000      1.160989000
5        1.201661000     -0.350077000     -0.753443000
1        2.124701000     -0.688520000     -1.410676000
7       -3.890476000      1.437365000      2.265419000
6       -2.845655000      0.665272000      2.126943000
1       -2.928202000     -0.190979000      2.810318000
6       -4.995893000      1.158662000      3.212024000
1       -4.682886000      0.316952000      3.833686000
1       -5.107799000      2.036065000      3.858697000
6       -6.312313000      0.845234000      2.504939000
1       -6.205574000     -0.027234000      1.852683000
1       -6.661831000      1.689971000      1.904349000
1       -7.080322000      0.623984000      3.252921000
6       -4.022372000      2.678096000      1.460685000
1       -4.792999000      3.297055000      1.926132000
1       -3.068668000      3.201734000      1.534735000
6       -4.353376000      2.405173000     -0.003004000
1       -5.302394000      1.872810000     -0.110548000
1       -3.564925000      1.802243000     -0.461655000
1       -4.423755000      3.355325000     -0.542727000
35      -2.511121000     -2.941845000     -3.924343000
35       2.533654000      4.998927000     -1.055661000
35       2.658603000     -3.321606000      3.680250000
6        3.326261000     -2.546831000      0.384637000
9        4.402801000     -1.735328000      0.307253000
9        3.726245000     -3.692363000      0.977287000
9        2.959861000     -2.852651000     -0.878568000
6       -0.029346000     -1.198385000      4.050405000
9       -0.393398000      0.072952000      4.323592000
9       -1.153977000     -1.945666000      4.034873000
9        0.728582000     -1.631324000      5.080731000
6        0.804317000     -2.120770000     -3.453078000
9        1.790246000     -1.206753000     -3.579491000
9        1.369092000     -3.264983000     -3.011184000
9        0.317182000     -2.362380000     -4.689115000
6       -3.736165000     -1.261706000     -1.181063000
9       -4.291922000     -0.045123000     -1.366869000
9       -4.408531000     -2.135752000     -1.960442000
9       -3.956831000     -1.614161000      0.103673000
6       -0.418552000      4.261838000      0.545036000
9       -0.065904000      5.476665000      0.072492000
9       -1.723934000      4.078342000      0.252171000
9       -0.308992000      4.304785000      1.890255000
6        3.388553000      1.755270000     -1.843207000
9        4.284904000      2.762207000     -1.765132000
9        3.980500000      0.648584000     -1.344901000
9        3.148362000      1.529507000     -3.152712000

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





