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

Ru-H + water

 0 1
29       1.703578000      0.414304386      0.692056000
7       -0.149061000     -0.070856000     -2.288247772
6        0.019871000     -0.568660000     -1.093114772
1        0.456627000     -1.571426000     -1.170464386
6        0.176948000     -0.863653000     -3.502287386
1       -0.043532000     -1.907165000     -3.271720386
1       -0.507155000     -0.553191000     -4.297808772
6        1.633489000     -0.715464000     -3.929551386
1        2.298403000     -1.059132000     -3.134973386
1        1.888974000      0.318422000     -4.170468386
1        1.814705000     -1.331224000     -4.815987386
6       -0.783081000      1.254064000     -2.490036772
1       -1.835469000      1.071886000     -2.715127772
1       -0.730097386      1.762883000     -1.529234772
6       -0.181733000      2.104590000     -3.602862772
1       -0.334185000      1.658981000     -4.589468772
1        0.884882000      2.280482000     -3.460861386
1       -0.687841000      3.074232000     -3.595614772
29      -0.743266614     -0.198640000      0.650219614
7       -2.904712000     -1.390461614     -0.510897614
7       -3.513191000     -0.556004000     -1.406227000
7       -5.273309772      1.266432772      1.314897228
7       -5.161070386      0.360069386      0.301168228
7       -2.492663000      1.687971614      0.551321000
7       -3.311372614      1.845682000     -0.526110000
6       -2.509607000     -2.451925000     -1.205692228
6       -2.838193000     -2.335099386     -2.569411228
6       -3.476654000     -1.104181386     -2.650761000
6       -6.119279772      0.741955772      2.187048228
6       -6.596456386     -0.511936228      1.768950614
6       -5.964714386     -0.707471614      0.544936614
6       -1.967559000      2.880410614      0.798878386
6       -2.407528614      3.842377614     -0.130162614
6       -3.274099614      3.134057000     -0.950738614
5       -4.279519000      0.709784000     -0.938778386
1       -4.957773614      1.089968386     -1.843781772
35      -4.150042614     -0.275894772     -4.187502000
35      -2.487258614     -3.544039772     -3.959112842
35      -1.577665386     -3.863720614     -0.390906842
35      -6.197637000     -2.151011000     -0.633303000
35      -7.776422000     -1.670833228      2.653847000
35      -6.511386772      1.647085158      3.793325842
35      -4.214836614      3.784285386     -2.438364614
35      -1.921724614      5.650011614     -0.244925842
35      -0.823435000      3.158463842      2.270020386
1       -2.676458104     -2.817080071      2.182184299
1       -3.308912946     -2.814687071      3.845372685
6       -3.401765174     -2.351678141      2.857240456
1       -4.406257332     -2.560932896      2.476636842
6       -3.187958386     -0.842535913      2.903311386
1       -3.926239456     -0.361146983      3.552665544
1       -3.270985614     -0.417484369      1.905018772
7       -1.846806842     -0.477784929      3.410272000
6       -0.869701842     -0.218955701      2.593686614
1        0.042266315      0.022908826      3.137140228
1       -2.405527212      0.394410983      5.218044087
6       -1.757742913     -0.429732174      4.894837000
1        0.096487332      0.693447651      5.164418772
1       -0.411791826     -0.285314664      6.546940842
6       -0.352546369     -0.262765963      5.455287842
1        0.308370544     -1.072111120      5.134258755
1       -2.204994228     -1.354653788      5.268852071
7        2.694489000      1.254258000     -0.900354386
7        3.686092000      0.579267000     -1.558938386
7        5.078918614      1.180010386      0.680604000
7        5.004442000     -0.155066614      0.420689614
7        2.546721000     -1.585355614      0.609345000
7        3.284392000     -1.738863614     -0.534025000
6        2.591530614      2.448355000     -1.472267386
6        3.501754614      2.574561000     -2.538965386
6        4.182353000      1.366483386     -2.547051386
6        5.621799614      1.295233386      1.881099000
6        5.920716614      0.039132386      2.444383000
6        5.516901000     -0.858276614      1.460902614
6        2.006172386     -2.767795614      0.878669386
6        2.341568000     -3.716499614     -0.108070000
6        3.159532000     -3.011246614     -0.984596000
5        4.339717000     -0.656833614     -0.905412386
1        5.135458000     -1.140188000     -1.649036386
35       5.533627000      0.823778386     -3.722322386
35       3.718444614      4.028442000     -3.699513386
35       1.386827614      3.740766000     -0.847086386
35       5.874808842      2.997626386      2.652125386
35       6.662443614     -0.346239614      4.124572000
35       5.659811386     -2.729018614      1.484278614
35       1.031943158     -3.046352000      2.457125772
35       1.866734386     -5.526064614     -0.186619614
6        2.585110614      1.348363386      3.545252000
7        2.150599000      1.093371772      2.504840000
6        3.135835614      1.652909614      4.856287386
1        2.407493386      1.380739755      5.627121000
1        3.362250527      2.718263000      4.925812315
1        4.053058158      1.075715544      5.008170842
35       3.982805614     -3.641665614     -2.539329000

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

Cu 0
SDD





