I’m currently using EOM-EE-CCSD with a ROHF reference to describe the excited states of NO+C2H2 with Q-Chem 5.3.2 I can successfully export the NTOs in molden format and view them in MacMolPlt. However, when I instead save the NTOs to the .fchk file and open it in IQmol, the NTOs for some states are missing from the list in IQmol (only 11 out of 16 are present). When I search the .fchk file for “NTO” I only find 44 instances (alpha NTO coefficients, beta NTO coefficients, alpha NTO amplitudes, and beta NTO amplitudes for 11 states). This suggests to me that NTO data is not being written out into the .fchk file for some of the states.
The input file is pasted below. Is there something I should do to get all of the states written out into the .fchk file or is this a bug?
C 5.2500134027 -0.5996502380 -0.0000000000
C 5.1404579984 0.6190952452 0.0000000000
H 5.3452594616 -1.6723344318 -0.0000000000
H 5.0426819765 1.6916193813 0.0000000000
N -4.7876413442 -0.5779194909 -0.0000000000
O -4.9021600544 0.4886851805 0.0000000000