CCL:G: Too many resonance structures in NRT

[Richie Wang <richiewangtw]^[gmail.com>]

 Sent to CCL by: Richie Wang [richiewangtw(0)gmail.com]
 2009/4/26 Nuno A. G. Bandeira nuno.bandeira**ist.utl.pt
 <owner-chemistry{=}ccl.net>:
 > David Eisenberg david.eisen]~[gmail.com wrote:
 >>
 >> The job fails because there are more resonance structures than what the
 >> computer memory can cope with.  I've increased the alloted memory
 to the
 >> maximum, and it crashes still.  But I don't need all these
 structures!  I
 >> only want to look at the major ones.  Is there a way of increasing
 the
 >> threshold, so the program ignores the structures that contribute less
 than
 >> so-and-so, and thus saves on memory?  And if it's not possible,
 any
 >> suggestions on what I might try to find the major structures anyway?
 >
 > You must up the delocalisation threshold. Since the default is 1 kcal/mol
 > you could try something like NRTTHR=10 or 20 and then go down as you please
 > to get more resonance structures.
 >
 > Cheers,
 > Nuno
 >
 >
 > --
 > Nuno A. G. Bandeira, AMRSC
 > Graduate researcher and molecular sculptor
 > Inorganic and Theoretical Chemistry Group,
 > Faculty of Science
 > University of Lisbon - C8 building, Campo Grande,
 > 1749-016 Lisbon,Portugal
 > http://cqb.fc.ul.pt/intheochem/nuno.html
 > Doctoral student .. IST,Lisbon
 > --
 >
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 >
 In my case, I use NRT to calculate the bond order of a compound named
 "XK2" in PDB complex "1HVR".
 http://www.rcsb.org/pdb/ligand/ligandsummary.do?hetId=XK2&sid=1HVR
 ,
 It's always halted with the message "Too many resonance structures",
 no matter what I try the NRTTHR=0.5~50.
 Following is the output with G03: (When I change NRTTHR value, but
 "Maximum resonance structures" is always the same.)
  NATURAL RESONANCE THEORY ANALYSIS:
  Maximum reference structures :    20
  Maximum resonance structures :    47
  Memory requirements :    5743881 words of   5802280 available
  Warning: Low valence density detected in VALDM; Consider using NRTFDM option
  FATAL ERROR:  Too many resonance structures, MAXRES =    47.
  TOPSTR: Too many resonance structures.
  Error: NBHALT
 Could you have any suggestions to my problem? Thanks!