[molpro-user] {SPAM}? Curium

[GOURLAOUEN Christophe]

Dear colleagues,

 

I am using 2008.1 version on molpro. I am working on curium complexes
but molpro immediately stop right after having checked the input file.
Here are the input and the output files. Does anyone know how to fix
this problem?

 

Thank you for your help!

 

***,eau

 memory,120,m;

 gprint,basis,orbitals

 geometry={

   Cm         0.000000000    0.000000000   -0.324627662

   O          0.000000000    0.000000000    4.040232936

   H1         0.000000000    1.650812548    5.300257472

   H2         0.000000000   -1.650812548    5.300257472

 }

 

 basis={

 ECP,Cm,ECP60MHF;

 SPDFG,Cm,ECP60MHF;C;

 spdf,o,avtz;

 spd,h,avtz

 }

 

 {rhf

 maxit,100

 }

 

 pop

 

 ---

 

 Variables initialized (599), CPU time= 0.00 sec

 Commands  initialized (355), CPU time= 0.01 sec, 460 directives.

 Default parameters read. Elapsed time= 0.04 sec

 Checking input...

 Passed

1

 

 

                                         ***  PROGRAM SYSTEM MOLPRO  ***

                         Copyright, University College Cardiff
Consultants Limited, 2004

 

                                    Version 2008.1 linked 05 Sep 2008
17:30:47

 

 

 
************************************************************************
**********************************************************

 LABEL *   eau

 Linux-2.6.9-67.0.22.ELsmp/drec-ha-000386.extra.cea.fr(x86_64) 64 bit
mpp version        DATE:   3-Dec-08         TIME: 15:31:07

 
************************************************************************
**********************************************************

 

 Patch level:      5

 
************************************************************************
**********************************************************

 

 

 Variable memory set to  120000000 words,  buffer space   230000 words

 

 SETTING BASIS          =    USERDEF

 

 

 Recomputing integrals since basis changed

 

 

 Using spherical harmonics

 

 ? Error

 ? Non-integer zrow number: CM

 ? The problem occurs in basis input (kerni)

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