Mod:Hunt Research Group/soln2
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Your SCF (ie the electronic density) has not converged, this can be due to a number of sources, some things to check and or try are:
- if this is one of the first few steps of an optimisation, check your geometry, are any atoms too close together?
- if this is restart from a checkpoint file, start the job again, but this time avoid reading in any information from the checkpoint file. If the job doesn't fail it means some of the updating got a bit out of wack or your checkpoint file was the wrong one, or it became corrupted or ... If the job fails again then you have a more serious issue.
Matrix for removal 19 Erem= -17208.3904045289 Crem= 0.000D+00
>>>>>>>>>> Convergence criterion not met.
SCF Done: E(RB+HF-LYP) = -17208.3897407 A.U. after 129 cycles
Convg = 0.2593D-03 -V/T = 52.1870
S**2 = 0.0000
Convergence failure -- run terminated.
Error termination via Lnk1e in /apps/gaussian/g03_e01/g03/l502.exe at Tue Jul 21 17:54:53 2009.