1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460270044 Ry :2S 001: 2S -59.384858070 Ry :2PP001: 2P* -51.086996157 Ry :2P 001: 2P -50.169580115 Ry :3S 001: 3S -6.055670293 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1425.321 0.000 0.000 -1425.321 :1S 002: 1S -918.028208211 Ry :2S 002: 2S -117.293938553 Ry :2PP002: 2P* -105.141528351 Ry :2P 002: 2P -102.072147649 Ry :3S 002: 3S -14.906734311 Ry :3PP002: 3P* -10.751432694 Ry :3P 002: 3P -10.319873113 Ry