%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       1.604029000      1.752834000      0.797631000
7       -0.793570000      3.363234000      0.925409000
6        0.050891000      2.658804000      0.232144000
1       -0.150459000      2.772656000     -0.838334000
6       -1.778158000      4.261908000      0.260689000
1       -2.261753000      3.679065000     -0.524745000
1       -2.532062000      4.536047000      1.000163000
6       -1.118443000      5.505192000     -0.330162000
1       -0.382438000      5.229210000     -1.091352000
1       -0.618557000      6.100067000      0.438650000
1       -1.884384000      6.125498000     -0.806241000
6       -0.776056000      3.360875000      2.403545000
1       -1.801926000      3.186498000      2.742259000
1       -0.171133000      2.506504000      2.706409000
6       -0.217307000      4.652925000      2.987852000
1       -0.836339000      5.517631000      2.733065000
1        0.800170000      4.828179000      2.623570000
1       -0.185436000      4.568082000      4.078512000
29      -2.533275000     -0.595824000     -1.443129000
7       -3.676876000      0.929494000     -0.743710000
7       -3.772437000      1.213249000      0.591043000
7       -3.284865000     -2.319091000      1.633895000
7       -4.008579000     -1.186880000      1.405640000
7       -1.337675000     -0.595347000      0.294028000
7       -1.777008000     -0.093341000      1.490968000
6       -4.309696000      1.903964000     -1.394117000
6       -4.834774000      2.848497000     -0.494896000
6       -4.468788000      2.362702000      0.755003000
6       -4.112223000     -3.334550000      1.448347000
6       -5.405128000     -2.899635000      1.097726000
6       -5.288193000     -1.513872000      1.087762000
6       -0.187746000     -1.217492000      0.526763000
6        0.163948000     -1.128845000      1.890961000
6       -0.883174000     -0.416544000      2.460258000
5       -3.288446000      0.189195000      1.648971000
1       -3.516772000      0.620358000      2.734172000
35      -4.847772000      3.128272000      2.418938000
35      -5.769847000      4.421365000     -0.886212000
35      -4.417791000      1.922484000     -3.264875000
35      -6.644923000     -0.271027000      0.715083000
35      -6.921665000     -3.931567000      0.709836000
35      -3.495133000     -5.105865000      1.627765000
35      -1.102006000      0.053490000      4.259923000
35       1.661663000     -1.864486000      2.735526000
35       0.721333000     -2.132384000     -0.828308000
1       -4.728483000     -3.114408000     -2.064945000
1       -4.375281000     -4.579347000     -3.008896000
6       -4.186530000     -4.065421000     -2.060596000
1       -4.581566000     -4.684024000     -1.251234000
6       -2.695347000     -3.819375000     -1.852774000
1       -2.142546000     -4.760796000     -1.801186000
1       -2.514958000     -3.268997000     -0.927738000
7       -2.132832000     -3.020058000     -2.964285000
6       -2.103664000     -1.717606000     -2.903657000
1       -1.654203000     -1.307677000     -3.817585000
1       -2.167217000     -4.701640000     -4.213535000
6       -1.569069000     -3.793769000     -4.097952000
1        0.038467000     -4.696400000     -2.932160000
1        0.284503000     -4.734164000     -4.686285000
6       -0.098035000     -4.129842000     -3.858019000
1        0.500273000     -3.216035000     -3.796004000
1       -1.688690000     -3.194351000     -5.003530000
7        3.370274000      1.196099000      1.388752000
7        4.436221000      0.805044000      0.624828000
7        4.074005000     -1.813584000     -0.004503000
7        4.130631000     -0.997545000     -1.093073000
7        2.125020000      0.784463000     -2.059947000
7        3.275887000      1.349065000     -1.596016000
6        3.793776000      1.226825000      2.657844000
6        5.133751000      0.835311000      2.748486000
6        5.494407000      0.575133000      1.429892000
6        3.966770000     -3.044383000     -0.477171000
6        3.946908000     -3.066990000     -1.887272000
6        4.071394000     -1.726717000     -2.233518000
6        1.468370000      1.753096000     -2.676403000
6        2.163498000      2.980851000     -2.625553000
6        3.321287000      2.666538000     -1.925886000
5        4.383393000      0.516556000     -0.912283000
1        5.439127000      0.831844000     -1.381231000
35       3.845720000     -4.517969000      0.690106000
35       3.765250000     -4.539771000     -3.037058000
35       4.205031000     -0.976824000     -3.946947000
35       4.734512000      3.794565000     -1.429170000
35       1.646456000      4.649157000     -3.309486000
35      -0.226176000      1.434209000     -3.440445000
35       7.145336000     -0.040110000      0.808013000
35       6.196491000      0.696894000      4.282394000
35       2.673568000      1.767140000      4.062262000

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

Cu 0
SDD





