# sp_wB97M-D3(BJ) 

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

%scf
maxiter 1000
end

%pal
nprocs 36 
end

* xyz 0 3
C     -3.365567    0.106338  -10.077462
C     -4.445856    0.088522   -9.215739
C     -2.891522   -1.082499  -10.611187
H     -4.818317    1.009742   -8.788638
H     -2.042247   -1.084240  -11.279873
C     -5.091412   -1.108233   -8.885929
C     -3.497834   -2.288005  -10.282765
H     -3.116095   -3.214096  -10.685732
C     -4.584248   -2.289488   -9.428440
H     -2.888600    1.044212  -10.323917
C     -6.237481   -1.011593   -7.984998
N     -7.183058   -1.840447   -7.869705
I     -5.358548   -4.183902   -8.898429
Cu    -8.635239   -1.821402   -6.623659
Cl    -8.747430   -4.013666   -6.195621
Cl    -9.773835   -2.145193   -9.437102
Cu    -7.900268   -3.369608   -8.816443
Cl    -8.573854   -5.434720   -9.728024
Cl    -9.199945    0.180723   -6.004300
H     -6.261772   -0.104614   -7.377754
B    -10.532876   -5.676513   -9.779081
N    -11.108019   -4.974307   -8.502362
H    -10.949774   -3.963486   -8.533184
H    -10.711071   -5.311045   -7.628704
H    -12.114003   -5.117450   -8.445984
H    -10.925539   -5.132143  -10.767492
H    -10.680277   -6.863209   -9.723894
*
