Table 4. Selected Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis (E(2) > 15 kcal/mol) of (3).

type	donor (i)	ED/e	type	acceptor (j)	ED/e	E(2) (kcal/mol)	Ej – Ei (a.u.)	Fi,j (a.u.)
Π	C-1_N-6	1.71534	LP2	N-7	1.25718	15.47	0.18	0.066
Π	C-1_N-6	1.71534	π*	C-4_C-5	0.00046	23.94	0.36	0.083
Π	C-1_N-6	1.71534	π*	C-8_C-9	0.00003	15.76	0.37	0.07
Π	N-2_C-3	1.79368	π*	C-1_N-6	0.00001	31.99	0.25	0.094
Π	C-4_C-5	1.7694	π*	N-2_C-3	0.00155	22.32	0.29	0.074
Π	C-8_C-9	1.69399	LP2	N-7	1.25718	51.72	0.1	0.087
Π	C-10_C-15	1.62906	π*	C-11_C-12	0.00069	20.83	0.28	0.068
Π	C-10_C-15	1.62906	π*	C-13_C-14	0.00012	20.47	0.28	0.068
Π	C-11_C-12	1.67453	π*	C-10_C-15	0.00189	19.74	0.29	0.068
Π	C-11_C-12	1.67453	π*	C-13_C-14	0.00012	19.89	0.28	0.067
Π	C-13_C-14	1.65701	π*	C-10_C-15	0.00189	20.74	0.29	0.069
Π	C-13_C-14	1.65701	π*	C-11_C-12	0.00069	20.33	0.28	0.068
Π	C-18_C-19	1.78074	π*	N-16_C-17	0.00001	19.19	0.29	0.066
Π	C-18_C-19	1.78074	π*	C-20_C-21	0.00012	16.88	0.28	0.063
Π	C-20_C-21	1.83494	π*	C-18_C-19	0.00224	16.14	0.3	0.065
LP2	N-7	1.25718	π*	C-1_N-6	0.00001	205.91	0.11	0.133
LP2	N-7	1.25718	π*	C-8_C-9	0.00003	64.62	0.19	0.108
LP2	S-22	1.61174	π*	C-18_C-19	0.00224	20.96	0.27	0.067
LP2	S-22	1.61174	π*	C-20_C-21	0.00012	22.62	0.26	0.07
π*	C-1_N-6	0.74149	π*	N-2_C-3	0.00155	79.99	0.06	0.088
π*	C-1_N-6	0.74149	π*	C-4_C-5	0.00046	30.41	0.07	0.058
π*	C-1_N-6	0.74149	π*	C-8_C-9	0.00003	19.02	0.08	0.046
π*	C-8_C-9	0.41509	π*	C-10_C-15	0.00189	64.95	0.02	0.054
π*	N-16_C-17	0.23307	π*	C-8_C-9	0.00003	147.1	0.01	0.065