# # Number of atoms # 5 # # The current total energy in Eh # -4.175218519980 # # The current gradient in Eh/bohr # 0.000000045326 0.000000167733 0.000000029765 -0.000003309957 -0.000000249790 0.000000129141 0.000001317460 0.000002127091 -0.000002151036 0.000001016219 0.000001006359 0.000002966352 0.000000930952 -0.000003051392 -0.000000974223 # # The atomic numbers and current coordinates in Bohr # 6 2.0184922 0.1320357 0.0411923 1 4.0634786 0.1320373 0.0411913 1 1.3368371 -1.2210494 1.4146831 1 1.3368281 -0.3808997 -1.8173559 1 1.3368243 1.9980519 0.5262503