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

pyridoxal_3549

0 1
C -2.1758 2.4976 0.0885
C -1.2547 -1.0773 0.1010
C 0.7642 -2.4901 0.0876
C 2.2549 0.1512 0.0543
C -1.2895 1.3111 0.0752
C 0.1578 -1.1265 0.0725
C 0.8642 0.1161 0.0510
C 0.1239 1.3350 0.0221
N -1.9081 0.1059 0.1093
O 0.4498 -3.1898 -1.1127
O 0.6780 2.4654 -0.0790
O 2.9090 0.9943 0.6522
H -2.8072 2.4838 0.9790
H -2.8189 2.4909 -0.7932
H -1.6321 3.4438 0.0921
H -1.8256 -1.9260 0.1221
H 0.3921 -3.0643 0.9398
H 1.8491 -2.5012 0.1766
H 2.7871 -0.5325 -0.4245
H 0.9332 -4.0411 -1.0500
H 1.5486 2.5537 -0.1641

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

pyridoxal_3549

0 1