transition state for the isomerization of hcn to hnc
zmatrix angstroms
   h
   c       1 1.169
   n       2 1.200      1  92.0
end
runtype start optimize
potential becke
grid fine random
maxiterations 40
maxgeometries 20
econvergence 0.0000001
gconvergence 0.00005
mixing  0.350
maxstep 0.100
initial-hessian yes
diis on
hessian 4
end
a-hydrogen (3,1;3,1)
a-carbon (4,4;4,4)
a-nitrogen (4,4;4,4)
o-hydrogen (41/1*)
o-carbon (7111/411/1*)
o-nitrogen (7111/411/1*)
