%nprocshared=24
%mem=360GB
#p  B3LYP EmpiricalDispersion=GD3 integral=(grid=ultrafine)  opt=(calcfc,modredundant,maxstep=5) FREQ SCRFDef=AsymmetricIEFPCM  SCRF=(SMD,SOLVENT=dichloromethane) GEN pseudo=read  scfcyc=100 scf=xqc

Ru-H + water

 0 1
29      -1.854383000      0.246028000      0.614487000
7       -0.633551000      1.892263000     -2.777638000
6       -0.295982000      1.485932000     -1.591907000
1       -0.695846000      2.160924000     -0.826050000
6       -1.530669000      3.066274000     -2.962213000
1       -1.202315000      3.837541000     -2.261657000
1       -1.390472000      3.447138000     -3.976431000
6       -2.988031000      2.689312000     -2.698066000
1       -3.099158000      2.280555000     -1.691195000
1       -3.346344000      1.943113000     -3.411686000
1       -3.619354000      3.579290000     -2.781006000
6       -0.158440000      1.210656000     -4.001676000
1        0.491124000      1.920564000     -4.524270000
1        0.457730000      0.376091000     -3.662196000
6       -1.277071000      0.732893000     -4.923178000
1       -1.857516000      1.565022000     -5.331990000
1       -1.956188000      0.052495000     -4.404172000
1       -0.826411000      0.197636000     -5.765051000
29       0.702078000     -0.135984000     -0.985926000
7        3.102429000      1.276792000     -0.177698000
7        3.484565000      0.534840000     -1.260944000
7        4.426994000     -1.279381000      1.433564000
7        4.925679000     -0.844403000      0.246537000
7        1.680756000     -1.724177000     -0.429442000
7        2.972797000     -1.969522000     -0.826494000
6        2.715629000      2.448901000     -0.653954000
6        2.844374000      2.515365000     -2.057911000
6        3.337731000      1.263364000     -2.400048000
6        5.368361000     -1.034843000      2.333917000
6        6.501965000     -0.424256000      1.760349000
6        6.163030000     -0.322542000      0.416501000
6        1.172472000     -2.893440000     -0.010557000
6        2.121128000     -3.917748000     -0.133379000
6        3.243573000     -3.281050000     -0.649102000
5        4.072611000     -0.872379000     -1.046663000
1        4.740111000     -1.169771000     -1.988809000
35       3.709953000      0.596294000     -4.110583000
35       2.396866000      3.938161000     -3.194138000
35       1.983934000      3.742186000      0.500195000
35       7.145373000      0.427262000     -0.993023000
35       8.092141000      0.118469000      2.592959000
35       5.093533000     -1.484821000      4.144697000
35       4.919091000     -4.032334000     -1.006601000
35       1.929287000     -5.724595000      0.316748000
35      -0.586370000     -3.040225000      0.630815000
7       -2.720733000     -0.643975000     -0.967347000
7       -4.071091000     -0.838835000     -0.961537000
7       -3.588572000     -1.835005000      1.701361000
7       -4.732180000     -1.131072000      1.467889000
7       -3.464457000      1.614661000      0.889733000
7       -4.671669000      1.190783000      0.428618000
6       -2.244845000     -1.291363000     -2.036183000
6       -3.283091000     -1.915449000     -2.738925000
6       -4.437099000     -1.607241000     -2.021492000
6       -3.710710000     -2.326754000      2.938283000
6       -4.934566000     -1.946310000      3.523372000
6       -5.564583000     -1.178853000      2.549118000
6       -3.538110000      2.955310000      1.006599000
6       -4.818674000      3.397050000      0.609729000
6       -5.502408000      2.242706000      0.256588000
5       -4.971801000     -0.309371000      0.176203000
1       -6.117893000     -0.386159000     -0.158260000
6        0.675204000      0.561292000      2.314774000
7       -0.324708000      0.443418000      1.742564000
6        1.947591000      0.678469000      2.999583000
1        1.785232000      0.822293000      4.070935000
1        2.503863000      1.523875000      2.585987000
1        2.524208000     -0.233781000      2.821859000
1       -5.186292000      4.412678000      0.608705000
1       -6.518761000      2.089929000     -0.076287000
1       -5.319910000     -2.192048000      4.502914000
1       -2.921616000     -2.941115000      3.355315000
1       -3.219729000     -2.504115000     -3.642306000
1       -1.185630000     -1.271858000     -2.249054000
6       -6.877347000     -0.486195000      2.569798000
6       -6.983452000      0.800599000      3.135397000
6       -8.009724000     -1.109949000      2.006455000
6       -8.224645000      1.447149000      3.122228000
6       -9.233076000     -0.431365000      2.013691000
6       -9.359746000      0.850245000      2.562033000
1       -8.305577000      2.442323000      3.554501000
1      -10.105603000     -0.912591000      1.576823000
6       -5.842189000     -1.995733000     -2.283682000
6       -6.297928000     -3.266897000     -1.884627000
6       -6.711393000     -1.087898000     -2.921349000
6       -7.627103000     -3.618722000     -2.146956000
6       -8.033838000     -1.475140000     -3.158082000
6       -8.510510000     -2.735931000     -2.777464000
1       -7.984294000     -4.598177000     -1.836478000
1       -8.709403000     -0.776424000     -3.646937000
6       -2.395729000      3.784234000      1.447164000
6       -2.001516000      4.849027000      0.621104000
6       -1.724939000      3.577011000      2.671057000
6       -0.964164000      5.721295000      0.958902000
6       -0.682120000      4.452651000      2.998627000
6       -0.291128000      5.520239000      2.181542000
1       -2.526570000      4.993517000     -0.320311000
1       -0.160779000      4.305325000      3.942241000
6       -7.896809000     -2.481265000      1.388244000
1       -7.517632000     -3.215281000      2.108184000
1       -8.863875000     -2.830846000      1.016065000
1       -7.198217000     -2.471091000      0.546854000
6      -10.678881000      1.584490000      2.521188000
1      -10.791668000      2.254928000      3.379368000
1      -10.756931000      2.200846000      1.616014000
1      -11.525407000      0.890493000      2.514890000
6       -5.778098000      1.473162000      3.747192000
1       -4.911466000      1.411164000      3.085666000
1       -5.977127000      2.528209000      3.954879000
1       -5.491264000      0.991057000      4.689535000
6       -6.227630000      0.287995000     -3.312631000
1       -6.991908000      0.832892000     -3.873819000
1       -5.970618000      0.879783000     -2.425939000
1       -5.323038000      0.232719000     -3.927994000
6       -9.954347000     -3.115407000     -3.003868000
1      -10.075490000     -4.198941000     -3.100008000
1      -10.578884000     -2.790994000     -2.161303000
1      -10.357409000     -2.643591000     -3.905826000
6       -5.379338000     -4.218406000     -1.153782000
1       -4.925101000     -3.734967000     -0.281724000
1       -5.922182000     -5.103270000     -0.809871000
1       -4.554497000     -4.553280000     -1.793143000
6        0.838036000      6.430887000      2.599821000
1        1.637197000      6.457689000      1.849077000
1        0.494178000      7.465564000      2.721063000
1        1.279235000      6.109451000      3.547349000
6       -2.150715000      2.510252000      3.653319000
1       -3.131163000      2.750933000      4.081690000
1       -2.240005000      1.529030000      3.185424000
1       -1.436325000      2.434228000      4.478347000
6       -0.558905000      6.831296000      0.021162000
1       -1.232475000      6.890292000     -0.838836000
1       -0.564020000      7.806197000      0.522869000
1        0.457941000      6.679595000     -0.361719000

B 1 19 B
B 19 20 B

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

Cu 0
SDD





