# Total Energy
# X-Axis:  Optimization Step Number
# Y-Axis:  Total Energy (Hartree)
#                  X                   Y
        1.0000000000      -26.3829691164
        2.0000000000      -26.4176728339
        3.0000000000      -26.4610352784
        4.0000000000      -26.4622633796