%nprocshared=24
%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                    -2.93116  -0.08879   0.23916 
 6                    -1.8664   -0.60845  -0.2916 
 1                    -2.09876  -1.51663  -0.85522 
 6                    -4.32166  -0.61096   0.11505 
 1                    -4.64552  -0.86994   1.12906 
 1                    -4.93614   0.23366  -0.21392 
 6                    -4.49172  -1.79065  -0.82414 
 1                    -3.93441  -2.66984  -0.48698 
 1                    -4.18282  -1.54472  -1.84516 
 1                    -5.55276  -2.05649  -0.84682 
 6                    -2.84063   1.17917   1.00974 
 1                    -3.67111   1.19888   1.72003 
 1                    -1.90555   1.15169   1.57277 
 6                    -2.88126   2.38839   0.08022 
 1                    -3.7973    2.40057  -0.51868 
 1                    -2.01951   2.36942  -0.59577 
 1                    -2.84329   3.30965   0.66937 
 29                   -0.07156   0.07778  -0.21998 
 1                     2.94153  -2.37316  -0.49973 
 1                     4.47658  -1.99018   0.31202 
 6                     3.40862  -2.16733   0.46884 
 1                     3.30387  -3.05484   1.10035 
 6                     2.72728  -0.98542   1.15261 
 1                     3.20066  -0.76507   2.11513 
 1                     1.6698   -1.19509   1.32607 
 7                     2.78828   0.24876   0.33629 
 6                     1.72936   0.74764  -0.23003 
 1                     1.99006   1.6572   -0.78809 
 1                     4.04248   1.92602   0.41198 
 6                     4.1391    0.86362   0.17369 
 1                     4.02734   1.13154  -1.97824 
 1                     5.67076   1.14516  -1.31389 
 6                     4.68784   0.67016  -1.23729 
 1                     4.79644  -0.39041  -1.48038 
 1                     4.79972   0.41009   0.91473

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

Cu 0
SDD





