%nprocshared=32
%mem=96GB
#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
7        3.737352000     -0.675680000      1.221403000
6        2.970644000     -0.846159000      2.259619000
1        3.370245000     -1.649627000      2.893792000
6        4.992341000     -1.455466000      1.026221000
1        4.744816000     -2.510105000      1.167079000
1        5.307265000     -1.323283000     -0.010834000
6        6.092519000     -1.020618000      1.990984000
1        5.779081000     -1.169692000      3.029118000
1        6.349610000      0.033300000      1.854055000
1        6.990447000     -1.621590000      1.815825000
6        3.422394000      0.336930000      0.189944000
1        3.513897000     -0.149001000     -0.785256000
1        2.380964000      0.614043000      0.337811000
6        4.327691000      1.561631000      0.270965000
1        5.375497000      1.309094000      0.083164000
1        4.248845000      2.033148000      1.255485000
1        4.012849000      2.288926000     -0.483369000
29       1.423217000      0.136751000      2.827045000
7       -0.116271000     -1.639283000      0.468399000
7        0.299271000     -1.245932000     -0.767598000
7       -2.527139000      1.035126000     -0.685758000
7       -1.917637000     -0.089596000     -1.146468000
7        0.280736000      1.686093000      0.101831000
7        0.219155000      1.264623000     -1.193871000
6        0.626915000     -2.687216000      0.790926000
6        1.554221000     -3.004627000     -0.221407000
6        1.301037000     -2.052150000     -1.200438000
6       -3.792018000      0.702129000     -0.474445000
6       -4.046985000     -0.644632000     -0.798591000
6       -2.810963000     -1.106051000     -1.235196000
6        0.867816000      2.871932000      0.075457000
6        1.213835000      3.258547000     -1.235330000
6        0.773364000      2.195346000     -2.013651000
5       -0.415423000     -0.098169000     -1.541718000
1       -0.292341000     -0.303574000     -2.710515000
35       2.173594000     -1.836032000     -2.847055000
35       2.832001000     -4.378365000     -0.252319000
35       0.399326000     -3.572897000      2.440264000
35      -2.375723000     -2.810371000     -1.889135000
35      -5.656209000     -1.600837000     -0.670427000
35      -5.008777000      1.966172000      0.222095000
35       0.899408000      2.025914000     -3.877396000
35       2.089042000      4.818463000     -1.800509000
35       1.181649000      3.849398000      1.658648000
1       -1.501851000     -1.390767000      3.603409000
1       -3.053664000     -0.615116000      4.011458000
6       -2.347695000     -0.825776000      3.200992000
1       -2.851572000     -1.454073000      2.460381000
6       -1.856073000      0.449304000      2.525167000
1       -2.685111000      1.009962000      2.088939000
1       -1.150317000      0.215687000      1.732137000
7       -1.170082000      1.346869000      3.485820000
6        0.110298000      1.258178000      3.679990000
1        0.450190000      1.975878000      4.432968000
1       -2.457842000      2.974768000      3.351904000
6       -2.088621000      2.314603000      4.145072000
1       -0.685370000      3.785152000      4.939239000
1       -2.275549000      3.753030000      5.704852000
6       -1.487371000      3.123840000      5.280351000
1       -1.100494000      2.481074000      6.077763000
1       -2.944430000      1.733222000      4.502930000

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

Cu 0
SDD





