echo
start h2o_cg_to_diag

geometry units au
 O 0       0        0
 H 0       1.430   -1.107
 H 0      -1.430   -1.107
end


basis
  O library 6-31g*
  H library 6-31g*
end

dft
  cgmin
  iterations 5
  convergence nr 0.0
end

task dft ignore

dft
  nocgmin
  iterations 8
  convergence nr 0.0
end

task dft
