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

Thiamin_3668

1 1
S -1.5817 -2.8170 1.6023
O 2.5251 -4.8171 -0.0613
N -0.7223 3.9377 0.6464
N -0.7807 -0.3277 1.5344
N -0.8163 3.4443 -1.5605
N -0.8773 1.2619 -2.3765
C 1.5052 -3.8255 -0.0237
C 1.0934 -3.5315 1.4363
C -0.8832 1.1067 1.4158
C -0.8805 3.0654 -4.0080
C 1.7166 -0.4343 1.4418
C -0.8588 2.5940 -2.6178
C -0.7958 3.0066 -0.2749
C 0.1064 -2.4318 1.5308
C 0.3674 -1.0520 1.5126
C -0.8414 1.6198 0.0144
C -1.8737 -1.1163 1.5839
C -0.8694 0.7672 -1.1171
H 2.7264 -4.9397 -1.0129
H -0.8079 4.8391 0.4134
H -0.5742 3.7072 1.5410
H 0.6494 -4.1928 -0.5951
H 1.8886 -2.9287 -0.5156
H 0.6840 -4.4459 1.8725
H 1.9744 -3.2966 2.0360
H -1.8105 1.4699 1.8704
H -0.0922 1.5762 2.0057
H 0.0043 2.6990 -4.5308
H -1.7709 2.6856 -4.5115
H -0.8903 4.1548 -4.0624
H 1.7834 0.2108 0.5647
H 1.8904 0.1681 2.3346
H 2.5370 -1.1458 1.3701
H -2.8333 -0.7620 1.5790
H -0.8916 -0.2497 -1.0380

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

Thiamin_3668

1 1