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

caffeine_9684

0 1
C -2.3131 2.4372 0.0000
C 3.0485 -0.2908 -0.0000
C -0.9789 -3.0042 -0.0000
C 0.1100 2.7094 0.0000
C -0.5229 0.6440 0.0000
C 0.8729 0.6903 0.0000
C -1.0954 -0.6269 0.0000
C 1.0125 -1.6094 0.0000
N 1.2342 1.9841 0.0000
N -0.9813 1.9175 0.0000
N 1.6373 -0.4195 0.0000
N -0.3323 -1.7333 -0.0000
O -2.3196 -0.6691 0.0000
O 1.7153 -2.6173 0.0000
H -2.4694 3.0543 -0.8871
H -2.4694 3.0543 0.8871
H -3.0856 1.6711 -0.0000
H 3.4663 -0.7706 -0.8878
H 3.4663 -0.7706 0.8878
H 3.4428 0.7288 -0.0000
H -1.6097 -3.1147 -0.8860
H -1.6097 -3.1147 0.8860
H -0.3290 -3.8819 -0.0000
H 0.1102 3.7323 0.0000

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

caffeine_9684

0 1