1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.155228515 Ry :2S 001: 2S -59.070639261 Ry :2PP001: 2P* -50.773932242 Ry :2P 001: 2P -49.856414318 Ry :3S 001: 3S -5.739722334 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 459.543 0.000 0.000 -459.543 :1S 002: 1S -860.090141252 Ry :2S 002: 2S -108.220437958 Ry :2PP002: 2P* -96.577260163 Ry :2P 002: 2P -93.889940732 Ry :3S 002: 3S -12.976631699 Ry :3PP002: 3P* -9.065557211 Ry :3P 002: 3P -8.696488377 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.565636009 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 799.336 0.000 0.000 -799.336 :1S 004: 1S -2844.696349895 Ry :2S 004: 2S -451.680611034 Ry :2PP004: 2P* -425.894905352 Ry :2P 004: 2P -395.529557671 Ry :3S 004: 3S -95.685452990 Ry :3PP004: 3P* -84.819494219 Ry :3P 004: 3P -78.901005953 Ry :3DD004: 3D* -59.879176456 Ry :3D 004: 3D -58.613017069 Ry :4S 004: 4S -18.391199818 Ry :4PP004: 4P* -14.394376926 Ry :4P 004: 4P -13.136598429 Ry :4DD004: 4D* -6.588142182 Ry :4D 004: 4D -6.370021216 Ry