# Geometry for water -- needs to be relaxed as the water molecule 
# described here has a 90degree bond angle and a 
# 1 Angstrom bond distance ... 
atom    0.00000000    0.00000000    0.00000000    O
atom    0.70700000   -0.70700000    0.00000000    H 
atom   -0.70700000   -0.70700000    0.00000000    H 
