We are having some issues when trying to optimize the geometry of a S6-symmetric system with ricc2. Dscf calculates the SCF orbitals OK, but ricc2 crashes with the following message:

` `

wrong number of saos specified in line :

1 eg eigenvalue=-.58445669265832D+02 nsaos=148

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internal module stack:

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ricc2

cc_rspdrv

cc_rspden

cc_rirelden

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faulty orbitals:$scfmo

ri-cc2 ended abnormally

Looking at the mos file, the Ag and Au representations have 74 SAOs and Eg and Eu 148 SAOs.

Are there some some special requirements for point groups with reducible e representations? Ricc2 prints out message "e representations are reducible in this point group", but there are no further warnings. Lowering the point group symmetry would be one solution, but that would be bad for performance.

We also tested rimp2, but it went totally crazy, giving the following warnings and a non-sensical MP2 energy:

WARNING

Symm. of e-repr. not preserved in 1 cases

Max deviation in the symm. blocks: 1.0986269671775517E-009

WARNING

Symm. of e-repr. not preserved in 44 cases

Max deviation in the symm. blocks: 3.9119356642913772E-009

WARNING

Antisymm. of e-repr. not preserved in 23 cases

Max deviation in the antis. blocks: 2.4438051582365006E-009

The calculations were run with version 5.9 (x86-64 binaries)