# # Number of atoms # 2 # # The current total energy in Eh # -7.906649846780 # # The current gradient in Eh/bohr # 0.013068499674 -0.000000000007 -0.000000000001 -0.013068499674 0.000000000007 0.000000000001 # # The atomic numbers and current coordinates in Bohr # 8 1.9411149 -0.1746107 -0.0166863 8 4.2114933 -0.1746107 -0.0166863