Subject: error message in G98

From: Ulrike Salzner <[email-masked]>
Date: Sat, 26 Oct 2002 11:37:33 +0300

Hello,
can somebody explain the following error message in G98 to me?

  Two-electron integral symmetry is turned on.
   1572 basis functions     2472 primitive gaussians
    267 alpha electrons      267 beta electrons
        nuclear repulsion energy      7684.4047718364 Hartrees.
  One-electron integrals computed using PRISM.
  PrsmSu:  requested number of processors reduced to:   1 ShMem   1 Linda.
    4 Symmetry operations used in ECPInt.
  ECPInt:  NShTT=   57970 NPrTT=  161938 LenC2=   18539 LenP2D=   39068.
  LDataN:  DoStor=F MaxTD1= 4 Len=   56
  LDataN:  DoStor=T MaxTD1= 4 Len=   56
Number of processors reduced to   1 by ecpmxn.
  NBasis=  1572 RedAO= T  NBF=   562   224   224   562
  NBsUse=  1572 1.00D-04 NBFU=   562   224   224   562
  ShPair-MaxDen allocation failure:  iend,mxcore=   1357032   1345944
  Error termination via Lnk1e in /usr/g98/l303.exe.
  Job cpu time:  0 days  0 hours  8 minutes 48.8 seconds.
  File lengths (MBytes):  RWF=  126 Int=    0 D2E=    0 Chk=    1 
Scr=    1

As seen from the second and third line, it is a pretty big job. It is an 
attempted DFT B3P86 geometry optimization on a conjugated π-system with 
c2h symmetry that will have a very small <0.2 eV energy gap. Maybe this 
causes the problem. The computer is a dual processor 933MHz PC with 1 Gb 
of memory and about 16 Gb free disk space. Can somebody tell me how to 
get the job running?

Thanks,
Ulrike Salzner