# of_B97-3c 

! OptTS
! Freq
! B97-3c SMD(Acetonitrile)

%geom
maxiter 200
Calc_Hess true
TS_Mode { B 5 6 } end
TS_Active_Atoms { 3 5 6 } end
end

%scf
maxiter 1000
end

%pal
nprocs 36 
end

* xyz 0 3
Cu       2.029181000      3.238883000     -1.447048000
Cl       2.118634000      1.072100000     -0.980316000
Cl      -0.140857000      3.542350000     -0.887407000
Cu      -0.190932000      1.264664000     -0.297163000
Cl       3.026538000      5.016767000     -2.126094000
Cl      -1.883718000      1.033728000      1.186705000
B       -1.451318000     -1.702182000      0.613600000
N       -0.041434000     -2.303522000      0.806062000
H        0.645026000     -2.004609000      0.117096000
H       -0.121585000     -3.320266000      0.711049000
H       -2.100466000     -1.711343000      1.597076000
H       -1.894574000     -1.734667000     -0.478776000
H        0.352591000     -2.135982000      1.730010000
H       -0.347085000     -0.255920000     -0.544793000
*
