I understand that this error generally comes when the optimization step didn't complete and it ended abnormally.
I have looked into the Gaussian error messages online, which suggested me some remedies but they didn't help me in solving the issue.
I have tried options such as opt=calcfc to try to solve this problem. But still the error persists. Even I have also tried using different theories also (such as MP2, M062x and B3LYP) with many different basis sets, but still the error persists.I am currently trying to understand the reactions of phenyl radicals with some aldehydes.
Can anyone please help me out with solving this error?
Attached is the file (Gaussian output file) which supports my argument.
Dear Silva,
I had tried this too but still the error persists.
Thanking you,
Parth Gupta
Your run simply ran out of optimization steps. Here is the relevant part from your output file:
Item Value Threshold Converged?
Maximum Force 0.000000 0.000002 YES
RMS Force 0.000000 0.000001 YES
Maximum Displacement 0.000051 0.000006 NO
RMS Displacement 0.000016 0.000004 NO
Predicted change in Energy=-2.541554D-12
Optimization stopped.
-- Number of steps exceeded, NStep= 126
-- Flag reset to prevent archiving.
This puzzles me because you have set maxcycles = 200 in the route statement.
You could start from this last geometry as Oleg suggests above.
Okay Prof. Oleg and Prof. Ramachandran,
I will run the Gaussian calculation with the output structure as the new geometry. Let me see if it works out and solve my problem.
Thanks for your response.
With regards,
Parth Gupta
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