1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420864883 Ry :2S 001: 2S -59.345475273 Ry :2PP001: 2P* -51.047578605 Ry :2P 001: 2P -50.130166305 Ry :3S 001: 3S -6.016904764 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.268 0.000 0.000 -857.268 :1S 002: 1S -2322.268144595 Ry :2S 002: 2S -355.324411500 Ry :2PP002: 2P* -332.849553597 Ry :2P 002: 2P -312.674615057 Ry :3S 002: 3S -70.068695586 Ry :3PP002: 3P* -60.830835236 Ry :3P 002: 3P -57.070528319 Ry :3DD002: 3D* -40.782392017 Ry :3D 002: 3D -39.996109980 Ry :4S 002: 4S -11.268122671 Ry :4PP002: 4P* -8.094360901 Ry :4P 002: 4P -7.380923397 Ry