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

agmatine_3479

0 1
N 3.3957 -2.6967 -0.0549
C 2.9186 -1.3100 -0.0451
C 1.3757 -1.2651 -0.0530
C 0.7789 0.1660 -0.0529
C -0.7665 0.1484 -0.0923
N -1.3197 1.4205 0.0175
C -2.5564 1.7695 0.0014
N -2.8296 3.0074 0.1673
N -3.5276 0.9446 -0.1614
H 4.4148 -2.6671 0.0118
H 3.0522 -3.1396 0.8003
H 3.3177 -0.8057 -0.9274
H 3.3096 -0.8158 0.8467
H 1.0172 -1.8018 -0.9362
H 1.0110 -1.8004 0.8289
H 1.1144 0.6944 0.8444
H 1.1503 0.7172 -0.9217
H -1.1356 -0.4534 0.7438
H -1.0949 -0.3177 -1.0258
H -2.1448 3.6449 0.1797
H -3.7174 3.2803 0.2827
H -4.4145 1.2293 -0.0791
H -3.3492 0.0506 -0.3745

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

agmatine_3479

0 1