I have been using the INCAR(VASP)

PREC = HIGH

ISTART = 0

ISPIN = 1

ICHARG = 2

##= Parallelization =#

##

###= Ionic Relaxation Settings =#

NSW = 500

IBRION = 2

ISIF = 4

POTIM = 0.5

##

###= Electronic Relxation Settings =#

ENCUT = 1000

NELM = 60

NELMIN = 5

LREAL = .FALSE.

EDIFF = 0.0001

EDIFFG = -0.01

ALGO = FAST

#

###= Write flags =#

LCHARG = .TRUE.

LWAVE = .FALSE.

LVTOT = .FALSE.

And Gaussian(PBC) I am using

# opt=cartesian b3lyp/6-311g nosymm scf=qc