# sp_wB97M-D3(BJ) 

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

%scf
maxiter 1000
end

%pal
nprocs 36 
end

* xyz 0 2
C     -2.695206    0.202481    0.086785
C     -1.315506    0.255298    0.144972
C     -0.665175    1.496228    0.044838
C     -1.410883    2.674199   -0.109720
C     -2.786788    2.606025   -0.165257
C     -3.423455    1.374234   -0.068157
H     -3.203870   -0.746549    0.163242
H     -0.894014    3.619093   -0.184219
H     -3.364682    3.510713   -0.284326
H     -4.501979    1.319092   -0.111680
C      0.733394    1.577612    0.095373
N      1.886214    1.668831    0.116553
I     -0.208845   -1.508384    0.396341
Cu     3.755751    1.622354    0.404122
Cl     5.769308    2.132839   -0.123486
Cl     3.895286    0.337139    2.221490
*
