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

citrate_3458

0 1
C 1.5080 -0.3374 0.0010
C -0.7203 1.0198 0.0996
C 2.1310 0.2345 -1.1822
C -2.1691 1.1248 0.0942
C -0.4243 -1.1692 1.2978
C -0.0556 -0.4012 0.1035
O 3.3464 0.3901 -1.2200
O -2.6987 2.2303 0.1084
O -0.7691 -2.3457 1.2426
O -0.5269 -1.0880 -1.0646
O 1.5119 0.5689 -2.1816
O -2.9116 0.1540 0.0669
O -0.3788 -0.6786 2.4172
H 1.9106 -1.3533 0.0744
H 1.8888 0.2134 0.8669
H -0.3535 1.5816 0.9644
H -0.3842 1.5742 -0.7790
H 3.7349 0.7375 -1.9305
H -3.5755 2.3133 0.0972
H -0.9632 -2.7980 1.9735
H -0.1008 -1.9710 -1.0499

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

citrate_3458

0 1