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

biotin_3420

0 1
C -2.1337 4.5239 0.7933
O -3.2261 5.0484 0.9473
O -1.1847 5.2616 0.5455
C -2.0052 3.0828 0.8986
C -0.5725 2.5112 0.7245
C -0.4890 0.9656 0.7667
C 0.9456 0.4203 0.5356
C 1.0630 -1.1259 0.5875
S 2.7416 -1.7105 0.2623
C 2.1229 -3.4026 0.1731
C 0.7285 -3.3633 -0.4929
N 0.7342 -3.5556 -1.8631
C 0.3828 -2.5175 -2.5145
O 0.2625 -2.4680 -3.7278
N 0.1579 -1.5451 -1.7207
C 0.1695 -1.9294 -0.3868
H -2.6560 2.6365 0.1414
H -2.3826 2.7763 1.8783
H -0.1749 2.8484 -0.2372
H 0.0676 2.9185 1.5124
H -0.8597 0.6108 1.7326
H -1.1521 0.5713 -0.0070
H 1.6012 0.8380 1.3056
H 1.3143 0.7777 -0.4295
H 0.8131 -1.4312 1.6099
H 2.0405 -3.7801 1.1954
H 2.8338 -4.0331 -0.3643
H 0.0588 -4.0950 -0.0316
H 0.9626 -4.3670 -2.2678
H -0.0103 -0.6719 -2.0103
H -0.8664 -1.9278 -0.0336
H -1.2875 6.1329 0.4770

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

biotin_3420

0 1