Hi everyone,

1. I run an optimization calculation of (absorbent+absorbate), but the calculation failed and I encountered the following error in Outmol.  I would be grateful if you could help me solve the problem.  Of course, in the outmole, it said to increase the cut-off or change the basis set.  If I want to do something like this, I should have used cut-off and a basis set similar to this in other orientaion.  But in other orientations it ran without error and if I want to do all the orientationscalculation again with a new basis set or more cut-off, it will take a lot of time! What solution do you suggest?

2. The calculation was run in other orientations without error and successfully, but in this orientation it gives such an error.  And the one of the bond lenght increased abnormally in this orientation and not in other orientations. Why??