basis=vdz orient,mass geomtyp=xyz geometry={ 3 Water O 0.0675762564 0.0000000000 -1.3259214590 H -0.4362118830 -0.7612267436 -1.7014971211 H -0.4362118830 0.7612267436 -1.7014971211 } hf mp2 optg {frequencies,symm=auto print,low=50} label1 {hf start,atden} {mp2 cphf,1} {xsurf,sym=auto intensity,dipole=2} poly,show=1 vscf,pot=poly vmp2,pot=poly