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

%geom
maxiter 200
end

%scf
maxiter 1000
end

%pal
nprocs 36
end

*xyz 0 2 
C    -2.754482000000      0.196059000000     -0.051367000000
C    -1.371440000000      0.142959000000     -0.013714000000
C    -0.656106000000      1.347641000000      0.027133000000
C    -1.322280000000      2.577050000000      0.028042000000
C    -2.698805000000      2.608914000000     -0.011079000000
C    -3.409054000000      1.418593000000     -0.050343000000
H    -3.329933000000     -0.720962000000     -0.081294000000
H    -0.744800000000      3.492842000000      0.061065000000
H    -3.217435000000      3.559310000000     -0.009746000000
H    -4.492391000000      1.438180000000     -0.080361000000
C     0.753879000000      1.374606000000      0.078967000000
N     1.897001000000      1.447678000000      0.127088000000
I    -0.403425000000     -1.707666000000     -0.019887000000
Cu    3.772873000000      1.597143000000      0.405999000000
Cl    5.728558000000      1.760728000000     -0.380314000000
Cl    3.817389000000      1.608131000000      2.596681000000
*


