%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      -1.538984000     -0.226871000     -0.045205000
7       -0.172873000     -1.324002000     -1.260095000
7        1.125065000     -0.902141000     -1.163964000
7       -0.425957000      1.532185000     -0.468236000
7        0.912696000      1.437636000     -0.213593000
7       -0.273990000     -0.596046000      1.631098000
7        1.063474000     -0.555433000      1.346441000
6       -0.256169000     -2.098048000     -2.348266000
6        1.004099000     -2.180577000     -2.970964000
1        1.254808000     -2.736230000     -3.862910000
6        1.860206000     -1.401994000     -2.195457000
6       -0.723409000      2.832175000     -0.565895000
6        0.442194000      3.600474000     -0.371498000
1        0.534028000      4.675805000     -0.401158000
6        1.464417000      2.680386000     -0.143410000
6       -0.402950000     -1.151118000      2.841919000
6        0.867511000     -1.480158000      3.351604000
1        1.088340000     -1.934232000      4.306685000
6        1.779566000     -1.093431000      2.372100000
5        1.547401000      0.037473000     -0.004121000
1        2.735635000      0.139574000      0.012454000
6       -2.152392000      3.260240000     -0.784347000
1       -2.624011000      2.481900000     -1.399011000
6        2.914023000      2.916596000      0.198913000
1        3.510168000      2.152963000     -0.313780000
6       -1.567115000     -2.704274000     -2.785610000
1       -1.333464000     -3.427319000     -3.577231000
6        3.311521000     -1.055045000     -2.415134000
1        3.812514000     -1.063853000     -1.440449000
6       -1.757999000     -1.370691000      3.468487000
1       -1.579013000     -1.711669000      4.495917000
6        3.277032000     -1.268973000      2.328780000
1        3.710350000     -0.369915000      1.876450000
6       -2.265732000     -3.452438000     -1.637507000
1       -1.623869000     -4.240105000     -1.228433000
1       -2.511926000     -2.763040000     -0.823860000
1       -3.195704000     -3.914858000     -1.987626000
6       -2.491038000     -1.624386000     -3.382694000
1       -3.433076000     -2.065148000     -3.729541000
1       -2.722381000     -0.865344000     -2.628126000
1       -2.014786000     -1.122788000     -4.232113000
6        3.441718000      0.366662000     -2.997978000
1        2.941077000      1.104459000     -2.364541000
1        4.496017000      0.651150000     -3.091837000
1        2.985265000      0.415038000     -3.993526000
6        4.008714000     -2.082275000     -3.316916000
1        5.071257000     -1.837271000     -3.418334000
1        3.929189000     -3.094519000     -2.907043000
1        3.572320000     -2.088058000     -4.322106000
6        3.650777000     -2.470645000      1.437751000
1        4.739235000     -2.560102000      1.345258000
1        3.267280000     -3.401929000      1.870680000
1        3.227243000     -2.368901000      0.434529000
6        3.868994000     -1.424799000      3.735866000
1        3.616554000     -0.570925000      4.373180000
1        3.498338000     -2.333400000      4.223570000
1        4.960216000     -1.499442000      3.681179000
6       -2.574502000     -0.067688000      3.526384000
1       -3.539383000     -0.237288000      4.018068000
1       -2.039698000      0.711385000      4.080250000
1       -2.766307000      0.307856000      2.516698000
6       -2.535525000     -2.474661000      2.726538000
1       -1.973005000     -3.414435000      2.712821000
1       -3.502453000     -2.660969000      3.208501000
1       -2.720086000     -2.176660000      1.689396000
6        3.140285000      2.750919000      1.715267000
1        2.592053000      3.521413000      2.269904000
1        2.791374000      1.775224000      2.065070000
1        4.204267000      2.845642000      1.960810000
6        3.392270000      4.293969000     -0.279320000
1        2.853948000      5.099819000      0.232253000
1        4.458858000      4.419915000     -0.065102000
1        3.243107000      4.417717000     -1.357000000
6       -2.907989000      3.309458000      0.558208000
1       -3.966729000      3.548141000      0.400866000
1       -2.844386000      2.345805000      1.072595000
1       -2.480336000      4.075717000      1.215594000
6       -2.248496000      4.600232000     -1.524816000
1       -1.807443000      5.409506000     -0.931243000
1       -1.726041000      4.564912000     -2.486721000
1       -3.295398000      4.861381000     -1.714039000

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

Cu 0
SDD









