1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314254373 Ry :2S 001: 2S -59.239680438 Ry :2PP001: 2P* -50.941762996 Ry :2P 001: 2P -50.024351447 Ry :3S 001: 3S -5.908990135 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.248 0.000 0.000 392.248 :1S 002: 1S -860.146557571 Ry :2S 002: 2S -108.279267028 Ry :2PP002: 2P* -96.635772312 Ry :2P 002: 2P -93.948494652 Ry :3S 002: 3S -13.036833633 Ry :3PP002: 3P* -9.125818337 Ry :3P 002: 3P -8.756788258 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955099309 Ry :2S 003: 2S -157.564166549 Ry :2PP003: 2P* -143.302613038 Ry :2P 003: 2P -138.274569015 Ry :3S 003: 3S -23.562381433 Ry :3PP003: 3P* -18.383595306 Ry :3P 003: 3P -17.612807335 Ry :3DD003: 3D* -8.525857922 Ry :3D 003: 3D -8.391353869 Ry