1.ATOM      Ba                   14 CORE STATES
:1S 001: 1S               -2735.325895871 Ry
:2S 001: 2S                -431.308690077 Ry
:2PP001: 2P*               -406.201322687 Ry
:2P 001: 2P                -378.143402453 Ry
:3S 001: 3S                 -90.233092797 Ry
:3PP001: 3P*                -79.700238417 Ry
:3P 001: 3P                 -74.276810764 Ry
:3DD001: 3D*                -55.807413573 Ry
:3D 001: 3D                 -54.651406585 Ry
:4S 001: 4S                 -16.878377812 Ry
:4PP001: 4P*                -13.050286326 Ry
:4P 001: 4P                 -11.920131079 Ry
:4DD001: 4D*                 -5.670392119 Ry
:4D 001: 4D                  -5.478325767 Ry

        2.ATOM      Fe                    5 CORE STATES
:1S 002: 1S                -513.280563156 Ry
:2S 002: 2S                 -59.205262588 Ry
:2PP002: 2P*                -50.907419719 Ry
:2P 002: 2P                 -49.990001714 Ry
:3S 002: 3S                  -5.874139061 Ry

        3.ATOM      As                    7 CORE STATES
       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
:FCO003:   3.ATOM        452.686          0.000          0.000       -452.686

:1S 003: 1S                -860.107003689 Ry
:2S 003: 2S                -108.239680129 Ry
:2PP003: 2P*                -96.596207634 Ry
:2P 003: 2P                 -93.908926260 Ry
:3S 003: 3S                 -12.996872706 Ry
:3PP003: 3P*                 -9.085844724 Ry
:3P 003: 3P                  -8.716803676 Ry