fatal error in moredu

[Danylo]

I submit a geometry optimization for a molecule which has C3 symmetry and odd number of unpaired electrons.
For sextet and doublet spin states everything is fine, but for quartet I get

eading orbital data $uhfmo_beta  from file beta .

------------------------------------------------------
 orbital characterization : expanded


 <moredu> : incomplete set of e   -mo's
 agreement is only 0.00000000000000D+00 - obtained for MO pair   135//  134


 fatal error in moredu.
 ridft ended abnormally
ridft step ended abnormally
-----------------------------------------------------

What does it mean?
Does it mean that quartet spin state has inappropriate occupations for C3 symmetry?

[uwe]

Hello,

the error message indicates that a quartet spin state breaks the C3 symmetry.

IRREPS of e-type in C3 symmetry are paired. So the e-MOs 1 and 2 must have identical energy and occupation, 3 and 4, etc.

If one of the pairs is empty, the error message is just what you got. For partly filled orbitals there will be a warning:

 WARNING
 Symm. of e-repr. not preserved in       ... cases
 Max deviation in the symm. blocks:      ....
 WARNING
 Antisymm. of e-repr. not preserved in       ... cases
 Max deviation in the antis. blocks:    ....

Regards,

Uwe