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

acetylcarnitine_697490

0 1
C 0.9344 0.7945 -0.2842
C -0.6251 0.9344 -0.3684
C -1.1291 2.4109 -0.2940
C -2.5586 2.6524 -0.4054
O -3.0005 3.7916 -0.3270
O -3.3876 1.7735 -0.5827
O -1.2116 0.2269 0.6162
C -2.0111 -0.7299 0.6244
C -2.3791 -1.3059 1.8958
O -2.4709 -1.2131 -0.4029
N 1.6261 -0.5624 -0.3493
C 3.1231 -0.3552 -0.4272
C 1.1994 -1.3263 -1.5765
C 1.3696 -1.4021 0.8796
H 1.3146 1.4178 -1.1024
H 1.2513 1.3147 0.6268
H -0.9201 0.5816 -1.3626
H -0.6576 2.9789 -1.1012
H -0.7920 2.8525 0.6477
H -2.9416 -0.5802 2.4839
H -1.4883 -1.5905 2.4585
H -2.9918 -2.2030 1.7796
H 3.5143 0.1730 0.4472
H 3.4231 0.2241 -1.3043
H 3.6787 -1.2969 -0.4908
H 1.4090 -0.7757 -2.4979
H 1.6978 -2.2959 -1.6633
H 0.1300 -1.5472 -1.5814
H 2.0367 -2.2646 0.9658
H 1.4780 -0.8301 1.8054
H 0.3789 -1.8477 0.8906

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

acetylcarnitine_697490

0 1