%mem=1gb %nproc=10 %chk=temp.chk #t b3lyp/6-31g* opt=(gdiis,loose) R_Lactate_3555 0 1 O -1.3895 -0.2467 1.0042 O 1.3833 1.2299 0.0132 O -0.4734 2.1771 -0.1386 C -0.5257 -0.1422 -0.1268 C 0.3841 -1.3938 -0.1538 C 0.1640 1.1351 -0.0834 H -2.0035 0.5157 0.9442 H 1.7817 2.0138 0.0516 H -1.1513 -0.1701 -1.0238 H -0.2137 -2.3071 -0.1725 H 1.0179 -1.3871 -1.0434 H 1.0262 -1.4247 0.7292 --link1-- %mem=1gb %nproc=10 %chk=temp.chk #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr R_Lactate_3555 0 1