Bug during b3lyp optimization


Click here for full thread
Forum Vet
Unfortunately, I am still not able to reproduce your failure.
I have built a new/clean Docker image of Ubuntu/14.04 and run the input file you provided with no problem.
The only suggestion I could have at this point is to add the "direct" keyword to the dft input section (this might rule out "unlikely" I/O problems on your computer that might eventually result in the numerical problems you are experiencing)