[molpro-user] problem in installing

Pradeep Kumar chem.prad at gmail.com
Mon Aug 31 23:38:03 BST 2009


Dear Molpro users,
I installed the molpro 2006 version on my suse 10.3.But after installation
when i am running my files,it is showing following error in output file
Please help me.


  NUCLEAR REPULSION ENERGY  103.73708718


 Eigenvalues of metric

         1 0.332E-02 0.432E-02 0.779E-02 0.144E-01 0.242E-01 0.317E-01
0.372E-01 0.386E-01


 Contracted 2-electron integrals neglected if value below      1.0D-11
 AO integral compression algorithm  1   Integral accuracy      1.0D-11

     31.719 MB (compressed) written to integral file ( 44.3%)

     Node minimum: 31.719 MB, node maximum: 31.719 MB


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:    8386560.     BUFFER LENGTH:
32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:    6597528      RECORD LENGTH:
524288

 Memory used in sort:       7.15 MW

 SORT1 READ    9024764. AND WROTE    6994563. INTEGRALS IN   21 RECORDS. CPU
TIME:     0.21 SEC, REAL TIME:     0.40 SEC
 SORT2 READ    6994563. AND WROTE    8386560. INTEGRALS IN  121 RECORDS. CPU
TIME:     0.26 SEC, REAL TIME:     0.45 SEC

 Node minimum:    8386560.  Node maximum:    8386560. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000
0.000000
 ? Error
 ? Called not implemented Molcas routine:
 ? The problem occurs in sysabendmsg

Pratima
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