#! cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency
#! analysis by finite-differences of gradients

molecule h2o {
  0 1
  O 
  H 1 0.97
  H 1 0.97 2 103.0
}

set {
  basis 6-31G**
  r_convergence 10
  e_convergence 10
}

optimize('ccsd')



ccsd_e, ccsd_wfn = frequencies('ccsd', dertype=1, return_wfn=True)
fd_freqs_grad = ccsd_wfn.frequencies()

ccsd_e, ccsd_wfn, frequencies('ccsd', dertype=0, return_wfn=True)
fd_freqs_energy = ccsd_wfn.frequencies()


