For more information, see how to perform scan relax, bond rupture, so try the transition state optimization by O-Mg stage is equal to 0.5 the structure has changed as follows:
Found that the relax scan makes bond rupture. Therefore, experimental optimization state transition by a distance of 0.5 O-Mg structure is changed as follows.
When you see that do relax scan make bond rupture. He tried to do optimization status in Danzig. Without phase O-Mg was 0.5 structure has changed as follows