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

Ru-H + water

 0 1
29       1.571336000      0.098551000     -0.627899000
7        0.412219000      0.538286000      2.107149000
6        0.405962000      0.905341000      0.835874000
1        0.587827000      1.984243000      0.791185000
6        0.703245000      1.521509000      3.176291000
1        0.195820000      2.452542000      2.912642000
1        0.256227000      1.157051000      4.104270000
6        2.201673000      1.770733000      3.341876000
1        2.635040000      2.124175000      2.403269000
1        2.732042000      0.864758000      3.643827000
1        2.363383000      2.538035000      4.106488000
6        0.110982000     -0.839707000      2.529095000
1       -0.853400000     -0.824723000      3.047372000
1       -0.012489000     -1.415655000      1.614223000
6        1.173138000     -1.450804000      3.438637000
1        1.214967000     -0.949366000      4.410082000
1        2.159304000     -1.407016000      2.975765000
1        0.924648000     -2.501606000      3.616788000
7        2.637284000     -1.522757000      0.237200000
7        3.951499000     -1.411504000      0.576872000
7        4.608165000     -1.833298000     -2.114231000
7        5.176408000     -0.750003000     -1.519590000
7        3.110844000      1.564363000     -0.375710000
7        4.311756000      1.096867000      0.085250000
6        2.239599000     -2.729603000      0.646462000
6        3.294791000     -3.420161000      1.262469000
6        4.377807000     -2.550251000      1.199809000
6        5.195347000     -1.947347000     -3.308564000
6        6.158828000     -0.938104000     -3.505279000
6        6.129034000     -0.195999000     -2.329760000
6        3.094829000      2.894536000     -0.128466000
6        4.303758000      3.277233000      0.496563000
6        5.034973000      2.113078000      0.610588000
5        4.869523000     -0.347803000     -0.043281000
1        5.896910000     -0.326766000      0.571358000
6        2.026320000     -0.642956000     -3.708956000
7        1.768404000     -0.366327000     -2.615997000
6        2.343262000     -0.999948000     -5.081992000
1        1.501560000     -0.749530000     -5.734367000
1        2.542836000     -2.073473000     -5.144450000
1        3.233449000     -0.453816000     -5.405849000
1        4.599142000      4.274195000      0.786603000
1        6.031878000      1.938557000      0.985893000
1        6.801979000     -0.771893000     -4.358243000
1        4.908960000     -2.752246000     -3.974772000
1        3.275961000     -4.402180000      1.711888000
1        1.213985000     -3.034985000      0.513143000
6        6.966042000      0.954933000     -1.912798000
6        6.592600000      2.265100000     -2.271274000
6        8.128417000      0.730248000     -1.146147000
6        7.386410000      3.337686000     -1.853019000
6        8.892012000      1.830939000     -0.738954000
6        8.536782000      3.141484000     -1.080254000
1        7.092368000      4.349710000     -2.123476000
1        9.786935000      1.660214000     -0.144213000
6        5.764555000     -2.715020000      1.699064000
6        6.651859000     -3.593708000      1.045175000
6        6.198619000     -1.969104000      2.817859000
6        7.966715000     -3.702502000      1.516807000
6        7.518530000     -2.108283000      3.255326000
6        8.420107000     -2.969077000      2.617079000
1        8.654962000     -4.370330000      1.003335000
1        7.853687000     -1.528143000      4.112652000
6        1.993125000      3.838684000     -0.422883000
6        1.749885000      4.831379000      0.547594000
6        1.260630000      3.885051000     -1.628600000
6        0.834487000      5.867154000      0.368220000
6        0.360121000      4.944531000     -1.810011000
6        0.126347000      5.933258000     -0.850900000
1        2.295336000      4.779712000      1.485801000
1       -0.183304000      4.998877000     -2.750407000
6        8.542749000     -0.671977000     -0.767990000
1        8.708396000     -1.289655000     -1.658024000
1        9.463808000     -0.667604000     -0.178260000
1        7.767482000     -1.172167000     -0.179779000
6        9.351818000      4.318016000     -0.598101000
1        9.356528000      5.130453000     -1.332216000
1        8.937824000      4.726528000      0.333018000
1       10.389127000      4.033349000     -0.395742000
6        5.334634000      2.505314000     -3.070444000
1        4.493650000      1.958255000     -2.636567000
1        5.076929000      3.567758000     -3.096753000
1        5.444098000      2.155788000     -4.104200000
6        5.263457000     -1.015971000      3.523958000
1        5.720990000     -0.617076000      4.433757000
1        4.997922000     -0.170588000      2.879981000
1        4.326330000     -1.510734000      3.800419000
6        9.835858000     -3.113335000      3.121502000
1       10.499062000     -3.512010000      2.347697000
1       10.240087000     -2.152346000      3.457078000
1        9.881104000     -3.798474000      3.978018000
6        6.213345000     -4.394554000     -0.158084000
1        5.699353000     -3.763664000     -0.889860000
1        7.071576000     -4.865906000     -0.646027000
1        5.511963000     -5.188144000      0.125177000
6       -0.878032000      7.029509000     -1.105502000
1       -1.676421000      7.024592000     -0.352810000
1       -0.412161000      8.021645000     -1.058402000
1       -1.344433000      6.920706000     -2.088557000
6        1.388140000      2.850364000     -2.714875000
1        1.124900000      3.270983000     -3.690818000
1        2.392729000      2.430554000     -2.768289000
1        0.710604000      2.012125000     -2.517810000
6        0.592150000      6.876975000      1.462004000
1        1.239672000      6.691634000      2.323556000
1        0.774178000      7.901331000      1.114950000
1       -0.447420000      6.843333000      1.811830000

B 1 37 B

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

Cu 0
SDD





