# irc_B97-3c 

! IRC 
! B97-3c SMD(Acetonitrile)

%geom
maxiter 200
end

%irc
maxiter 50
end

%scf
maxiter 1000
end

%pal
nprocs 36 
end

* xyz 0 1 
C     -4.741330   -0.265745  -13.550928
C     -5.734309   -0.969998  -12.894136
C     -3.539469   -0.003729  -12.908368
H     -6.672205   -1.184793  -13.386347
H     -2.756376    0.544975  -13.413049
C     -5.542453   -1.427964  -11.587967
C     -3.336315   -0.436389  -11.606157
H     -2.408360   -0.216509  -11.099362
C     -4.331729   -1.149681  -10.957679
H     -4.905108    0.075393  -14.563646
C     -6.624642   -2.189324  -10.962120
N     -7.824199   -2.046428  -10.820128
I     -4.002147   -1.708559   -8.945838
B     -6.445332   -4.661750  -10.112958
H     -5.768739   -4.714292   -9.129374
N     -7.916420   -4.429399   -9.897274
H     -8.230396   -4.462937   -8.934972
H     -6.112289   -3.311984  -10.561268
H     -8.115278   -3.317332  -10.263746
H     -6.152234   -5.286740  -11.091607
H     -8.538657   -4.998831  -10.457956
*
