CCL:G: Gaussian trouble optimising Ru complex.

 Sent to CCL by: Brian Salter-Duke [b_duke-.-bigpond.net.au]
 On Thu, Dec 30, 2010 at 04:30:08PM -0500, jacqueline cawthray
 jcawth01]_[gmail.com wrote:
 >
 > Sent to CCL by: "jacqueline  cawthray" [jcawth01() gmail.com]
 > Hi
 > I am having trouble optimising a Ru complex in Gaussian. The job runs for
 > quite sometime before crashing. I have included the input and output error
 > below. As I am not even clear what the actual error is, I'm not sure where
 to
 > start. I did try to restart the job but it failed also. If anyone can
 suggest
 > anything, it would be greatly appreciated.
 Check your atom data. It looks as if you may have two atoms at the same
 place - see the zero eigenvalue.
 Brian.
 > %chk=RuL1.chk
 > %mem=1600MB
 > %nproc=2
 > #p gfprint gfinput iop(6/7=3)
 > # opt b3lyp/Gen Pseudo=read geom=connectivity
 >
 > L1
 >
 > 0 1
 >  Ru
 >  P                  1              B1
 >  P                  1              B2    2              A1
 >  O                  1              B3    2              A2    3
 > D1
 >  C                  2              B4    1              A3    3
 > D2
 >  C                  4              B5    1              A4    2
 > D3
 >  C
 >
 > etc etc
 >
 > 102 104 1.5 106 1.0
 >  103
 >  104 107 1.0
 >  105
 >  106
 >  107
 >
 > C O N H Cl P 0
 > 6-31+G(d,p)
 > ****
 > Ru 0
 > LANL2DZ
 > ****
 >
 > Ru 0
 > LANL2DZ
 >
 >
 > OUTPUT
 >
 >  Cartesian Forces:  Max     0.036181262 RMS     0.004409587
 >  Leave Link  716 at Fri Nov 19 17:00:33 2010, MaxMem=  157286400 cpu:
 > 0.3
 >  (Enter /global/scratch/software/gaussian/g09/l103.exe)
 >
 >  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 >  Berny optimization.
 >  Using GEDIIS/GDIIS optimizer.
 >  Eigenvalue   315 is   0.00D+00 should be greater than     0.000001
 > Eigenvector:
 >                          A135      A194      A193       D15       D43
 >    1                    0.83652  -0.40474  -0.28226  -0.13656  -0.13628
 >                           D16       D17       D13       D14       D41
 >    1                    0.05988   0.05530   0.05252   0.04346   0.04002
 >  NTrRot=    -1 NTRed=   614 NAtoms=   107 NSkip=   299 IsLin=F
 >  Error in internal coordinate system.
 >  Error termination via Lnk1e in
 > /global/scratch/software/gaussian/g09/l103.exe at Fri Nov 19 17:00:34 2010.
 >  Job cpu time: 13 days 19 hours 31 minutes 59.8 seconds.>
 --
                 Brian Salter-Duke (Brian Duke)
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