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

N_acetyl_D_mannosamine_3918

0 1
C -0.8059 -0.1542 0.5917
C 0.5206 -0.9338 0.3317
C -0.6507 1.3666 0.3065
N -1.8188 -0.7103 -0.1989
C 1.7530 -0.2209 0.9508
O 0.7453 -1.1693 -1.0600
O 0.5432 1.9122 0.9037
O -1.7512 2.0898 0.8506
C -2.6077 -1.6999 0.0841
C 1.8008 1.2876 0.5671
O 1.6862 -0.3656 2.3704
C -3.1143 -2.5398 -0.9777
O -2.9156 -1.9774 1.2342
C 2.2504 1.5947 -0.8876
O 2.2492 2.9944 -1.1426
H -1.0377 -0.2454 1.6590
H 0.4331 -1.9319 0.7724
H -0.6481 1.5682 -0.7677
H -1.8712 -0.3812 -1.0733
H 2.6712 -0.7260 0.6385
H 1.5957 -1.6537 -1.1104
H -1.5933 3.0263 0.6055
H 2.5471 1.7622 1.2105
H 2.5245 0.0079 2.7135
H -2.7685 -3.5633 -0.8189
H -4.2050 -2.5341 -0.9850
H -2.7670 -2.2300 -1.9665
H 3.2536 1.2062 -1.0728
H 1.5804 1.1472 -1.6204
H 2.4008 3.0732 -2.1084

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

N_acetyl_D_mannosamine_3918

0 1