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

xanthine_149179

0 1
C 0.0733 2.4816 0.0000
C -0.6020 0.4330 0.0000
C 0.7943 0.4685 0.0000
C -1.2087 -0.8190 -0.0000
C 0.8803 -1.8275 -0.0000
N -1.0230 1.7041 0.0000
N 1.4970 -0.6659 -0.0000
N -0.4400 -1.8924 -0.0000
N 1.2002 1.7455 0.0000
O -2.4244 -0.9278 0.0000
O 1.5490 -2.8482 -0.0000
H 0.0609 3.5021 0.0000
H -1.9437 2.0103 0.0000
H 2.4314 -0.6277 0.0000
H -0.8445 -2.7365 -0.0000

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

xanthine_149179

0 1