# calc=CCSDT core=2 basis=aug-cc-pVTZ mem=3000MB ccprog=mrcc cctol=10 scftol=14 scfdtol=14 itol=15 tprint=0.02 verbosity=3 charge=0 mult=1 symm=2 nsing=2 unit=angs geom Mg Ne 1 R R=3.15