[molpro-user] ERROR: INTERNAL ORBITALS NOT ORTHONORMAL

[Daniel Brue]

Dear All,

Has anyone encountered this error or know what causes it?
Molpro quits halfway through the do loop, so at some point in changing
the geometry the orbitals become non-orthonormal, but I don't see why.

Here is end of the output:
 WARNING: ORBITALS 60.1   5.1 NOT ORTHONORMAL:  0.2351D-02
 WARNING: ORBITALS 60.1   6.1 NOT ORTHONORMAL: -0.1192D-01
 WARNING: ORBITALS 60.1   7.1 NOT ORTHONORMAL: -0.3448D-02
 WARNING: ORBITALS 60.1   8.1 NOT ORTHONORMAL: -0.7355D-03
 WARNING: ORBITALS 60.1   9.1 NOT ORTHONORMAL: -0.1017D-02
 WARNING: ORBITALS 60.1  10.1 NOT ORTHONORMAL: -0.1204D-02
 WARNING: ORBITALS 60.1  11.1 NOT ORTHONORMAL: -0.1665D-02
 WARNING: ORBITALS 60.1  12.1 NOT ORTHONORMAL:  0.1940D-02

 ERROR: INTERNAL ORBITALS NOT ORTHONORMAL.

 ERROR EXIT
 CURRENT STACK:      CIPRO  MAIN

The error is occuring during a CI calculation which is using the
diabatic orbitals calculated from an MCSCF using the method=-2 card.
Any help would be appreciated.


Daniel

-- 
Daniel A. Brue
Dept. Physics and Astronomy
University of Oklahoma
http://nhn.ou.edu/%7Ebrue/
brue at nhn.ou.edu