%mem=1gb
%nproc=4
%chk=temp.chk
#t b3lyp/6-31g* opt=(gdiis,loose)

niacin_3552

0 1
C -1.6163 -1.1514 -0.0565
C -0.2088 -1.1328 -0.0625
C -2.3060 0.0719 -0.0356
C -0.2500 1.2748 -0.0152
C 0.5189 0.0839 -0.0356
C 1.9088 0.1079 -0.0205
N -1.6067 1.2324 -0.0176
O 2.5434 1.0689 0.4031
O 2.5820 -0.8335 -0.4170
H -2.1287 -2.0369 -0.0645
H 0.2759 -2.0341 -0.0752
H -3.3262 0.0962 -0.0332
H 0.1895 2.1992 -0.0051
H 3.4241 1.0534 0.4355

--link1--
%mem=1gb
%nproc=4
%chk=temp.chk
#t pbe1pbe/3-21g** guess=read geom=checkpoint nmr

niacin_3552

0 1