I am trying to perform optimisation of the molecule attached. I need to get partial charges and frequencies. The issue is that it doesn't converge with following input:
%nprocshared=8 %mem=16GB %chk=CTB.chk #n opt b3lyp/gen pop=(ReadRadii, savechelpg) SCF=QC CTB 0 2 Ce -6.41954 5.21611 0.61820 ... N -4.38490 3.87720 0.35349 H -5.52145 4.13584 -2.66372 Ce 0 SDD **** H Si C N 0 6-31G **** Ce 2.88
As well I get error message: Restarting incremental Fock formation. Gradient too large for Newton-Raphson or scaled steepest descent -- use steepest descent instead.