3 ! Nsort 1 1 3 ! Mult(Nsort) 3 ! lmax complex ! choice of angular harmonics 1 0 0 0 ! l included for each sort 0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0) cubic ! choice of angular harmonics 1 1 2 0 ! l included for each sort 0 0 2 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0) 01 ! 0 ! SO flag complex ! choice of angular harmonics 1 1 0 0 ! l included for each sort 0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0) -0.11 0.14