1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379500981 Ry :2S 001: 2S -59.303905976 Ry :2PP001: 2P* -51.006115211 Ry :2P 001: 2P -50.088692527 Ry :3S 001: 3S -5.972259902 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.189 0.000 0.000 -604.189 :1S 002: 1S -860.201398514 Ry :2S 002: 2S -108.334477230 Ry :2PP002: 2P* -96.690937311 Ry :2P 002: 2P -94.003665126 Ry :3S 002: 3S -13.091787591 Ry :3PP002: 3P* -9.180758220 Ry :3P 002: 3P -8.811718366 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 146.712 0.000 0.000 146.712 :1S 003: 1S -1169.979313079 Ry :2S 003: 2S -157.590119719 Ry :2PP003: 2P* -143.328357303 Ry :2P 003: 2P -138.300349737 Ry :3S 003: 3S -23.588816043 Ry :3PP003: 3P* -18.410037713 Ry :3P 003: 3P -17.639269575 Ry :3DD003: 3D* -8.552442765 Ry :3D 003: 3D -8.417946922 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733339784 Ry