# ============================================================
#  Geometry optimization + frequencies (+ thermochemistry)
#  Tight optimization, then an analytic Hessian for the
#  Gibbs free energy. Swap functional / basis as needed.
#  Verified runnable on ORCA 6.1.1.
# ============================================================
! B3LYP D4 def2-TZVP RIJCOSX def2/J TightOpt Freq

%maxcore 3000           # MB per core
# %pal nprocs 4 end     # uncomment for parallel

* xyzfile 0 1 mol.xyz   # charge, multiplicity, geometry file