File: input.dat

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psi: (
  label = "DZP RHF optimization of HOOH"
  wfn = scf
  reference = rhf
  jobtype = opt
  dertype = first
  docc = (5 4)
  basis = DZP
% optimize with frozen O-O bond length
  zmat_simples=true
  zmat = (
    H
    O 1 OH$
    O 2 OO 1 HOO$
    H 3 OH$ 2 HOO$ 1 HOOH$
  )
  zvars = (
    OH 0.9
    OO 1.5
    HOO 120.0
    HOOH 110.0
  )
)