CCSD(T) geometry optimization with xyz coordinates

[Ludger Palm]

Dear Molpro users,

I try to do a geometry optimization of a molecule where the
geometry is given in xyz coordinates. Here is a little example:

***,co
memory,20,m
geomtyp=xyz
geometry={angstrom
2
carbonmonoxide
 O   0.000000000   0.000000000  -0.569524962
 C   0.000000000   0.000000000   0.569524962
}
basis=cc-pVTZ
hf
ccsd
optg

Molpro stops the execution during the ccsd geometry optimization
with the message

 Permutation not found: symmetry=           1   i=           5  
label=2px     
 bflab:                                  12pz    12pz    12pz    13d0   
13d2+ 
   13d0    13d2+   14f0    14f2+   21s     21s     21s     21s    
22pz    22pz 
    22pz    23d0    23d2+   23d0    23d2+   24f0    24f2+ 

 ERROR EXIT

What's going on?
Should Molpro be able to do such a geometry optimization?

-- 
With best regards

Ludger Palm


 Dr. Ludger Palm                           | Phone: +(0)89-289-28792
 Leibniz-Rechenzentrum der                 | Fax:   +(0)89-2809460     
 Bayerischen Akademie der Wissenschaften   | Email: palm at lrz.de       
 - High Performance Computing Group -      |                           
 Barer Strasse 21                          |                           
 80333 Muenchen                            | WWW: http://www.lrz.de    
 Germany                                   | Hotline: +(0)89-289-28800