# ts_129_RCN_AB_ring

! OptTS
! Freq
! B97-3c SMD(Acetonitrile)

%geom
Calc_Hess true
end

%scf
	maxiter 500
end

%pal
	nprocs 36 
end

*xyz 0 1
C       -4.691925000     -0.349175000    -13.563647000
C       -5.722805000     -1.001446000    -12.908062000
C       -3.508242000     -0.074489000    -12.891850000
H       -6.646937000     -1.223756000    -13.422321000
H       -2.697691000      0.433631000    -13.395365000
C       -5.586402000     -1.390899000    -11.573608000
C       -3.357892000     -0.442052000    -11.561451000
H       -2.443250000     -0.212478000    -11.035071000
C       -4.391899000     -1.103441000    -10.915870000
H       -4.812351000     -0.058975000    -14.597873000
C       -6.702049000     -2.095877000    -10.931610000
N       -7.874114000     -1.906028000    -10.711877000
I       -4.154891000     -1.579416000     -8.863279000
B       -6.407460000     -4.582575000    -10.279883000
H       -5.635377000     -4.750880000     -9.382352000
N       -7.877653000     -4.436137000     -9.854929000
H       -8.044390000     -4.554458000     -8.863406000
H       -6.198803000     -3.235591000    -10.614029000
H       -8.170244000     -3.418753000    -10.100100000
H       -6.249153000     -5.142141000    -11.327950000
H       -8.524461000     -5.037077000    -10.350346000
*
