%mem=1gb
%nproc=10
%chk=temp.chk
#t b3lyp/6-31g* opt=(gdiis,loose)

L_canavanine_3602

0 1
N 3.4031 -1.6555 0.2415
C 1.9351 -1.7232 0.1915
C 1.3336 -0.2904 0.3098
C -0.2104 -0.2715 0.4428
C 1.5663 -2.4971 -0.9839
O -0.7165 0.9605 0.3531
N -1.8796 1.1553 0.3249
C -2.5164 2.2542 0.1736
N -3.7923 2.1683 0.1598
N -1.9566 3.3995 0.0238
O 1.7994 -3.6976 -1.0314
O 1.0129 -2.0068 -1.9634
H 3.7491 -2.6165 0.2958
H 3.6593 -1.2034 1.1217
H 1.6180 -2.2784 1.0795
H 1.7523 0.2052 1.1912
H 1.6357 0.3030 -0.5582
H -0.4924 -0.7298 1.3962
H -0.6436 -0.8791 -0.3570
H -4.2063 1.3405 0.3031
H -4.3184 2.9242 -0.0029
H -2.4791 4.1741 -0.0324
H -1.0247 3.4657 -0.0283
H 0.7715 -2.5012 -2.6509

--link1--
%mem=1gb
%nproc=10
%chk=temp.chk
#t pbe1pbe/3-21g** guess=read geom=checkpoint nmr

L_canavanine_3602

0 1