# # Number of atoms # 5 # # The current total energy in Eh # -4.175218519980 # # The current gradient in Eh/bohr # 0.000000032388 -0.000000102541 -0.000000763597 -0.000003308408 0.000000004450 0.000000308164 0.000001199332 -0.000000317313 -0.000002946085 0.000001067030 0.000002883601 0.000001354652 0.000001009657 -0.000002468198 0.000002046866 # # The atomic numbers and current coordinates in Bohr # 6 2.0478396 -0.0884206 0.0537831 1 4.0928260 -0.0884211 0.0537789 1 1.3661875 0.1434694 1.9678233 1 1.3661728 -1.8619691 -0.7024075 1 1.3661717 1.4532399 -1.1040510