1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.388775638 Ry :2S 001: 2S -59.305685378 Ry :2PP001: 2P* -51.008778988 Ry :2P 001: 2P -50.091278524 Ry :3S 001: 3S -5.976163710 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1292.368 0.000 0.000 -1292.368 :1S 002: 1S -918.067062625 Ry :2S 002: 2S -117.330627122 Ry :2PP002: 2P* -105.178507133 Ry :2P 002: 2P -102.109086122 Ry :3S 002: 3S -14.942001986 Ry :3PP002: 3P* -10.786655356 Ry :3P 002: 3P -10.355053741 Ry