%mem=1gb %nproc=2 %chk=temp.chk #t b3lyp/6-31g* opt=gdiis 4_aminobenzoic_acid_3847 0 1 H -0.8949 -2.0429 -0.1121 H -0.8528 2.1921 -0.0381 H 1.4785 -2.0613 -0.0352 H 1.5240 2.1568 0.0653 H 3.4855 -0.7869 0.0335 H 3.4998 0.8072 0.3106 H -4.0904 -0.9171 -0.0540 C -0.4151 -1.1397 -0.0738 C -0.3904 1.2789 -0.0265 C 0.9912 -1.1611 -0.0268 C 1.0165 1.2683 0.0326 C -1.1436 0.0771 -0.0601 C 1.7131 0.0447 0.0465 C -2.5389 0.0869 -0.0683 N 3.0234 0.0207 0.1357 O -3.1960 1.1185 -0.0656 O -3.2100 -0.9422 -0.0637 --link1-- %mem=1gb %nproc=10 %chk=temp.chk #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr 4_aminobenzoic_acid_3847 0 1