# sp_wB97M-D3(BJ) 

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

%scf
maxiter 1000
end

%pal
nprocs 36 
end

* xyz 0 1
C     -1.677155    4.287964    0.088820
C     -1.176679    3.003136    0.203091
C      0.192801    2.759694    0.183561
C      1.050951    3.848819    0.059760
C      0.562193    5.135591   -0.047798
C     -0.804456    5.354801   -0.033328
H     -2.744011    4.457648    0.092766
H      2.119840    3.680740    0.069001
H      1.247911    5.967159   -0.135289
H     -1.198798    6.358735   -0.115052
C      0.754787    1.398111    0.312376
N      1.803778    0.968882   -0.248982
I     -2.582294    1.422139    0.337188
H      0.210196    0.717122    0.962302
H      2.223688    1.675810   -0.850267
*
