1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460818604 Ry :2S 001: 2S -59.385842075 Ry :2PP001: 2P* -51.087911044 Ry :2P 001: 2P -50.170501408 Ry :3S 001: 3S -6.057692275 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.960 0.000 0.000 -1417.960 :1S 002: 1S -918.025132697 Ry :2S 002: 2S -117.290927154 Ry :2PP002: 2P* -105.138491117 Ry :2P 002: 2P -102.069113925 Ry :3S 002: 3S -14.904348747 Ry :3PP002: 3P* -10.749053123 Ry :3P 002: 3P -10.317506498 Ry