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

betaine_3985

0 1
C 0.7052 -1.6311 -0.0000
N 0.2671 -0.1833 0.0000
C -1.2512 -0.1119 -0.0000
C -1.9616 1.1601 -0.0000
O -3.1849 1.1868 -0.0000
O -1.4265 2.2587 -0.0000
C 0.8357 0.4588 1.2416
C 0.8357 0.4588 -1.2416
H 0.3447 -2.1795 -0.8752
H 0.3447 -2.1795 0.8752
H 1.7948 -1.7403 -0.0000
H -1.6361 -0.6533 -0.8717
H -1.6361 -0.6533 0.8717
H 0.4628 -0.0154 2.1546
H 1.9270 0.4013 1.2813
H 0.5944 1.5188 1.3275
H 1.9270 0.4013 -1.2813
H 0.4628 -0.0154 -2.1546
H 0.5944 1.5188 -1.3275

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

betaine_3985

0 1