%mem=1gb %nproc=4 %chk=temp.chk #t b3lyp/6-31g* opt=(gdiis,loose) oxalate_3509 0 1 C 0.8323 0.3557 0.0000 O 1.4825 -0.6844 -0.0000 O 1.4886 1.3877 -0.0000 C -0.5184 0.3637 0.0000 O -1.1594 1.4054 0.0000 O -1.1619 -0.6817 -0.0000 H 1.0785 -1.4673 0.0000 H -2.0421 -0.6790 -0.0000 --link1-- %mem=1gb %nproc=4 %chk=temp.chk #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr oxalate_3509 0 1