echo
start h2o-bhlyp

geometry units angstrom
symmetry c1
O      0.00000000     0.00000000     0.11726921
H      0.75698224     0.00000000    -0.46907685
H     -0.75698224     0.00000000    -0.46907685
end

basis spherical
  * library aug-cc-pvtz
end

dft
  xc bhlyp
  iterations 100
  direct
end
task dft energy
