# # Number of atoms # 5 # # The current total energy in Eh # -4.175218519970 # # The current gradient in Eh/bohr # -0.000000830060 -0.000000047076 -0.000000251247 -0.000003174680 -0.000000024468 0.000000097792 0.000001350139 0.000002742556 0.000001438539 0.000001288353 -0.000002579840 0.000001739028 0.000001366248 -0.000000091173 -0.000003024112 # # The atomic numbers and current coordinates in Bohr # 6 2.0434415 0.0143618 -0.1089775 1 4.0884288 0.0143616 -0.1089783 1 1.3617823 -1.6987160 -0.9936655 1 1.3617815 1.6370645 -1.1501996 1 1.3617860 0.1047378 1.8169372