1.ATOM      Fe1                   5 CORE STATES
:1S 001: 1S                -512.067540320 Ry
:2S 001: 2S                 -58.963520857 Ry
:2PP001: 2P*                -50.775889863 Ry
:2P 001: 2P                 -49.859829247 Ry
:3S 001: 3S                  -5.681569137 Ry