%mem=1gb %nproc=10 %chk=temp.chk #t b3lyp/6-31g* opt=(gdiis,loose) Phenol_3446 0 1 O -1.1709 -2.1086 -0.0000 C -0.5317 -1.0277 0.0000 C 0.8788 -1.0328 -0.0000 C -1.2264 0.1986 0.0000 C 1.5888 0.1839 0.0000 C -0.5163 1.4138 0.0000 C 0.8912 1.4069 0.0000 H -2.0526 -2.1045 0.0000 H 1.3960 -1.9155 0.0000 H -2.2490 0.2143 0.0000 H 2.6112 0.1810 0.0000 H -1.0246 2.3005 -0.0000 H 1.4055 2.2902 -0.0000 --link1-- %mem=1gb %nproc=10 %chk=temp.chk #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr Phenol_3446 0 1