# # Number of atoms # 5 # # The current total energy in Eh # -4.175218519970 # # The current gradient in Eh/bohr # -0.000000733096 -0.000000718518 0.000000020579 0.000099514185 0.000000241014 -0.000000088710 -0.000033024105 -0.000054585621 0.000075974379 -0.000032878360 -0.000038400839 -0.000085447395 -0.000032878624 0.000093463963 0.000009541147 # # The atomic numbers and current coordinates in Bohr # 6 1.9735191 0.1551682 0.0678978 1 4.0185060 0.1551840 0.0678980 1 1.2918650 -0.9719763 1.6321424 1 1.2918649 -0.6359402 -1.6903579 1 1.2918469 2.0734103 0.2619089