% H2O
%
psi: (
 check = false
exec = (
 "input"
 repeat 10
 "cints"
 "cscf"
 "cints --deriv1"
 "extrema"
 end
 "psiclean"
 )
)

default: (
  label = "STO-3G SCF C2H4 opt using extrema/delocalized coordinates"
  wfn = scf
  reference = rhf
  dertype = first
)


input: (
  basis = STO-3G
  units = angstroms
  zmat = (
(C)
(C 1 r1)
(H 1 r2 2 an1)
(H 1 r2 2 an1 3 an180)
(H 2 r2 1 an1 3 an180)
(H 2 r2 1 an1 4 an180)
        )
zvars = (
(r1 1.31)
(r2 1.08)
(an1 122.0)
(an180 180.0)
        )

)

extrema:coordinates = delocalized

