To rationalize some of the observed trends, we carried out an SOS decomposition of the CC2 B K term (cf. Eqs. ( ) and ( )) of selected carbon nuclei over a small number of excited states (twice the number of states under investigation). Bar plots of the SOS terms of the selected nuclei are provided in Figures S6-S8 This can be easily rationalized since: i ) the contribution from ⟨1|μ|k⟩ will only be sizeable when state k also has nπ * character, so the B C,a should be small when k corresponds to a π → π * transition, as in this case; ii) ϕ p 2 is very similar to ϕ p 1 , which should lead to a sizeable ϕ h k | ĥpso |ϕ h m (and hence PSO transition moment between excited states), for those atoms where the occupied NTOs of both states are sizeable, as it happens here around C2 and C7, see Figure (ESI). For state 2 of AZO-1, we see in the right phenyl ring (C2) strong interactions with state 4, and in the left ring (C9, C12) strong interactions with state 3. This can also be understood, since state 4 is localized mainly on the right ring, and state 3 is mainly on the left ring. For AZO-2, the situation is turned around, consistent with the fact that the characters of ES3 and ES4 of AZO-2 are flipped with respect to AZO-1. At C5, which is the atom bound to the (different) substituents, the situation is more complicated. Here, the B K term comprises significant contributions from several intermediate states including, for AZO-2, a coupling to the ground state (k = 0). Especially C5 of AZO-1 has strong contributions from higher-lying states, and it is noted that the small number of states included in the SOS does not produce an NSCD signal of any likeness to the analytic value (Table (ESI). As partly anticipated in Section IV B, the first two excited states in AZO-3 are similar to the first two states in AZO-1 and AZO-2, apart from some additional charge-transfer into the -NO 2 group in ES2. ES4 and ES5 are similar to the third and fourth states in AZO-2 up to two small differences: in state 4 the nodal planes are slightly rotated and in state 5 there is some additional charge-transfer to the -NO 2 group; states 3 and 6 are local excitations at the -NO 2 group.