>Also i would like to clarify. What is a difference between istate from $TDDFT part and $NUMGRD.
If you set istate in $tddft you need not set istate in $numgrd.
Instead, tddft code will set the total energy to the proper value
and will perform computations of properties for the state istate.
If you do not set istate in $tddft or set it to different state,
you need to set it properly in numgrd to optimize the state # istate.
Hope this helps.