%mem=1gb %nproc=10 %chk=temp.chk #t b3lyp/6-31g* opt=(gdiis,loose) Hydroquinone_3812 0 1 O -1.4210 -2.2576 0.0000 O 1.2447 2.3594 -0.0000 C -0.8023 -1.1655 -0.0000 C 0.6082 1.2776 0.0000 C 0.6069 -1.1621 -0.0000 C 1.3099 0.0555 0.0000 C -1.5058 0.0559 -0.0000 C -0.8013 1.2761 0.0000 H -0.9758 -3.0179 0.0000 H 2.1257 2.3540 -0.0000 H 1.1284 -2.0420 -0.0000 H 2.3327 0.0438 0.0000 H -2.5293 0.0650 -0.0000 H -1.3209 2.1579 0.0000 --link1-- %mem=1gb %nproc=10 %chk=temp.chk #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr Hydroquinone_3812 0 1