This is quite reasonable. Because after NTO transformation, the eigenvalue of the orbitals is no longer orbital energy but contribution of NTO to the selected electronic excitation. An occupied and a unoccupied NTO compose a NTO pair; in each NTO pair the two NTOs share the same eigenvalue.
If you are still confused, please check Section 3.21.6 of Multiwfn manual to gain basic knowledges about NTO method.
I did TDDFT calculations using ORCA and loaded .gbw file to run NTO analysis. Did calculation and got value of HOMO-LUMO energy.
But when I repeat the process again I am not getting energy gap. HOMO and LUMO have same energies
55(H ) --> Charge: 1.000000 x,y,z(Bohr): -11.214523 -3.650781 0.598930
56(H ) --> Charge: 1.000000 x,y,z(Bohr): -6.178762 1.802666 -4.288639
57(H ) --> Charge: 1.000000 x,y,z(Bohr): -0.057032 -5.519588 2.665837
Note: Orbital 105 is HOMO, energy: 0.978720 a.u. 26.632331 eV
Orbital 106 is LUMO, energy: 0.978720 a.u. 26.632331 eV
HOMO-LUMO gap: 0.000000 a.u. 0.000000 eV 0.000000 kJ/mol
What may be the reason?