The SOS NSCD of AZO-3 ES1 is dominated by the B K,d contributions from state 2, but its sign is reversed compared to the corresponding contribution in AZO-1 and AZO-2. For state 2, the contributions are similar to those for state 2 in AZO-2, but with a sign flip for the contribution from state 1 and larger contributions from higher states as well as the ground state, due to the larger ground state dipole moment. Because of its strong localization on the -NO 2 group and the nπ * character, ES3 cannot strongly interact with any other state, and the B K,d and B K,a terms are negligible. In ES4, the contributions arising from states 2 and 5 have some similarity to the corresponding contributions in AZO-2, but in AZO-3 there are significant additional contributions from higher states. Due to the similarity of their virtual NTOs and the small energy gap, states 5 and 6 strongly interact. This gives rise to large (pseudo-A) B K terms in the left ring where the occupied NTOs of the two states are localized.