Thus we conducted the wave packet dynamics on the XFH/B3LYP intermediate(core-excited) state along the F 5 S-F bond-dissociation distance, see FIG. , and |1t -1 2g 6a 1 1g . It is important to notice that RIXS to the symmetry forbidden ungerade final states |1t -1 2u 6a 1 1g and |5t -1 1u 6a 1 1g are allowed only due the vibronic coupling which localizes the core-hole on the F atom. Black and magenta colors TD-DFT/CAM-B3LYP and DFT-ROCIS/B3LYP calculations, respectively. The state labels refer to orbital assignment at the equilibrium geometry and for stating splitting from O h to C4v symmetry is presented in Table .