# sp_wB97M-D3(BJ) 

! wB97M-D3BJ def2-QZVP SlowConv SMD(Acetonitrile)

%scf
maxiter 1000
end

%pal
nprocs 36 
end

* xyz 0 3
C     -3.791869    0.102969  -10.347784
C     -4.547739    0.075969   -9.189541
C     -3.520388   -1.076261  -11.027981
H     -4.759189    0.986352   -8.647158
H     -2.929835   -1.061682  -11.933265
C     -5.026497   -1.133940   -8.687047
C     -4.014959   -2.286255  -10.560902
H     -3.824963   -3.199816  -11.104313
C     -4.759510   -2.303957   -9.395485
H     -3.413127    1.044418  -10.719871
C     -5.835635   -1.175240   -7.461173
N     -6.775488   -0.380365   -7.215660
I     -5.556454   -4.168005   -8.770183
Cu    -8.655340   -0.920661   -7.012655
Cl    -8.468796   -2.870482   -5.735118
Cl    -9.083863   -2.051497   -9.100380
Cu    -8.050525   -3.669639   -7.866589
Cl    -8.716038   -5.931453   -7.768196
Cl   -10.196122    0.672767   -6.828099
H     -5.636294   -1.999759   -6.766282
B     -9.778192   -5.986521   -9.416683
N    -11.033830   -5.068733   -9.160297
H    -10.795805   -4.088356   -9.014178
H    -11.591713   -5.363440   -8.363009
H    -11.650008   -5.093942   -9.970704
H     -9.101710   -5.526879  -10.288866
H    -10.120796   -7.125915   -9.544998
*
