%nprocshared=24
%mem=120GB
#p B3LYP gen pseudo=read empiricaldispersion=GD3 nosymm scf=xqc SCRF=(SMD,solvent=dichloromethane) int=grid=ultrafine

Cat_NH_Si_t_v4_SP

0 3
 N	 1.756949000	 0.340912000	-0.051678000
 N	 1.312880000	 1.596632000	 0.269304000
 N	-0.236463000	-0.979712000	 0.702909000
 N	-0.909225000	 0.105148000	 1.184769000
 N	 0.065274000	-0.356398000	-1.785517000
 N	-0.363361000	 0.927829000	-1.944808000
 C	 2.377707000	 2.293198000	 0.665728000
 C	 3.542779000	 1.505000000	 0.609578000
 C	 3.094850000	 0.271174000	 0.147390000
 C	-1.415063000	-0.238680000	 2.361352000
 C	-1.097638000	-1.578951000	 2.671833000
 C	-0.341545000	-2.006582000	 1.585439000
 C	-0.731666000	 1.080755000	-3.216521000
 C	-0.559751000	-0.127252000	-3.919333000
 C	-0.049974000	-1.009844000	-2.965503000
 B	 0.764082000	-0.788888000	-0.463246000
 H	 1.354666000	-1.794873000	-0.650559000
 N	-2.499866000	 2.671440000	-0.407186000
 S	-4.018002000	 2.043252000	-0.726552000
 O	-4.973611000	 2.726190000	 0.170782000
 O	-4.281247000	 2.098394000	-2.178700000
 C	-3.908536000	 0.329800000	-0.249389000
 C	-3.257887000	-0.567516000	-1.098108000
 C	-4.511067000	-0.098693000	 0.933562000
 C	-3.167588000	-1.905550000	-0.725661000
 H	-2.839971000	-0.227944000	-2.037567000
 C	-4.421337000	-1.443663000	 1.284639000
 H	-5.034271000	 0.610893000	 1.563395000
 C	-3.737022000	-2.361974000	 0.472944000
 H	-2.656071000	-2.608383000	-1.376749000
 H	-4.881568000	-1.785915000	 2.207394000
 Cu	-0.769769000	 1.905484000	-0.170634000
 C	-3.604313000	-3.801613000	 0.896426000
 H	-2.904806000	-3.891364000	 1.735601000
 H	-4.563727000	-4.206359000	 1.235420000
 H	-3.231194000	-4.429393000	 0.082901000
 Br	 4.123091000	-1.272823000	-0.169330000
 Br	 5.301961000	 2.002683000	 1.057362000
 Br	 2.260053000	 4.086115000	 1.232815000
 Br	-0.914394000	-0.469651000	-5.735069000
 Br	-1.329518000	 2.742196000	-3.859982000
 Br	 0.413296000	-2.817173000	-3.194806000
 Br	 0.408076000	-3.708016000	 1.295551000
 Br	-1.595735000	-2.562575000	 4.197050000
 Br	-2.362255000	 1.000050000	 3.419576000
 H	-2.459202000	 3.515162000	-0.990771000
 Si	-1.540613000	 5.129915000	 1.582728000
 C	-0.376236000	 6.265140000	 2.558718000
 C	-3.118564000	 4.727627000	 2.541385000
 C	-1.920281000	 5.860618000	-0.110527000
 H	 0.014259000	 5.761208000	 3.449393000
 H	 0.474269000	 6.594051000	 1.952093000
 H	-0.909997000	 7.166206000	 2.890402000
 H	-3.711577000	 3.974012000	 2.014622000
 H	-2.870185000	 4.342648000	 3.536639000
 H	-3.738835000	 5.623875000	 2.676764000
 C	-0.905677000	 6.453061000	-0.892933000
 C	-3.202048000	 5.735736000	-0.694100000
 C	-1.153657000	 6.892206000	-2.194558000
 H	 0.095023000	 6.572013000	-0.483581000
 C	-3.451182000	 6.166962000	-1.999212000
 H	-4.012037000	 5.278286000	-0.132047000
 C	-2.427197000	 6.745725000	-2.755267000
 H	-0.354388000	 7.348328000	-2.772920000
 H	-4.444698000	 6.051860000	-2.424043000
 H	-2.620409000	 7.083210000	-3.769821000

-C -N -H -B -O -S -Br -Si 0
def2TZVP
****
-Cu 0
def2QZVP
****

-Cu 0
def2

