#of_B97-3c
! Opt
! Freq
! B97-3c SMD(Acetonitrile)

%geom
maxiter 200
end

%scf
maxiter 1000
end

%pal
nprocs 36 
end

* xyz 0 3
C       -2.842978000     -0.362532000     -9.223160000
C       -4.054590000     -0.224395000     -8.578357000
C       -2.762449000     -1.104011000    -10.393266000
H       -4.144054000      0.351879000     -7.670262000
H       -1.819386000     -1.196730000    -10.912391000
C       -5.201531000     -0.820596000     -9.114337000
C       -3.884628000     -1.737665000    -10.913320000
H       -3.805332000     -2.330269000    -11.812461000
C       -5.101474000     -1.596636000    -10.277360000
H       -1.966303000      0.120366000     -8.817978000
C       -6.433875000     -0.546235000     -8.494844000
N       -7.432710000     -0.244302000     -7.987839000
I       -6.788756000     -2.550843000    -11.092091000
Cu      -9.330620000     -0.927451000     -7.797566000
Cl      -8.839813000     -2.678032000     -6.388559000
Cl     -10.165037000     -2.406966000     -9.425085000
Cu      -8.068962000     -3.217140000     -8.684721000
Cl      -8.045564000     -5.628404000     -8.706545000
Cl     -10.531223000      0.901171000     -8.125574000
H       -6.607666000     -3.115628000     -8.183620000
B       -9.880205000     -6.147615000     -9.077892000
N      -10.769151000     -5.478960000     -7.959381000
H      -10.755173000     -4.460666000     -7.996224000
H      -10.504584000     -5.748639000     -7.015651000
H      -11.741217000     -5.755845000     -8.078633000
H      -10.173542000     -5.701090000    -10.148393000
H       -9.915778000     -7.339913000     -8.969219000
*
