%nprocshared=24
%mem=96GB
#p  B3LYP EmpiricalDispersion=GD3 integral=(grid=ultrafine)  freq  SCRF=(SMD,SOLVENT=dichloromethane) GEN pseudo=read  scfcyc=100 scf=xqc

Ru-H + water

 0 1
29      -0.020353000     -0.003633000     -1.744271000
7       -1.563397000     -0.842522000     -0.650491000
7       -1.275669000     -0.729312000      0.686041000
7        1.494577000     -0.929407000     -0.687739000
7        1.278528000     -0.751887000      0.655239000
7        0.030521000      1.760969000     -0.668446000
7        0.021495000      1.469321000      0.671762000
6       -2.721437000     -1.501644000     -0.756779000
6       -3.199360000     -1.825102000      0.529123000
1       -4.108297000     -2.353022000      0.782013000
6       -2.257774000     -1.320749000      1.418596000
6        2.649279000     -1.589020000     -0.823882000
6        3.196634000     -1.848566000      0.448275000
1        4.117991000     -2.365935000      0.677035000
6        2.301932000     -1.302931000      1.361858000
6        0.030718000      3.092120000     -0.789153000
6        0.023324000      3.681235000      0.491054000
1        0.024604000      4.734931000      0.733003000
6        0.017254000      2.623023000      1.392414000
5        0.013986000     -0.005106000      1.170183000
1        0.028767000     -0.005696000      2.363827000
6        3.184543000     -1.922416000     -2.180787000
1        4.005689000     -1.251951000     -2.462252000
1        3.571646000     -2.945958000     -2.214776000
1        2.395709000     -1.824352000     -2.933760000
6        2.374074000     -1.286253000      2.856541000
1        1.519604000     -1.800602000      3.309208000
1        3.287603000     -1.788009000      3.185561000
1        2.385130000     -0.264060000      3.249756000
6       -3.314726000     -1.792984000     -2.098918000
1       -2.704545000     -1.337648000     -2.885626000
1       -3.368144000     -2.871479000     -2.287923000
1       -4.333171000     -1.396737000     -2.179280000
6       -2.251826000     -1.372563000      2.914126000
1       -3.139008000     -1.904701000      3.266694000
1       -1.366886000     -1.891370000      3.297884000
1       -2.257911000     -0.369292000      3.353567000
6        0.028269000      3.737816000     -2.138924000
1        0.834534000      4.473734000     -2.230234000
1        0.161595000      2.980318000     -2.918104000
1       -0.915582000      4.261835000     -2.330566000
6        0.012874000      2.659479000      2.888311000
1       -0.866113000      2.155095000      3.303463000
1        0.898307000      2.169498000      3.307476000
1        0.003723000      3.697499000      3.230274000

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

Cu 0
SDD





