%mem=1gb %nproc=10 %chk=temp.chk #t b3lyp/6-31g* opt=(gdiis,loose) Pyridoxine_149073 0 1 O 1.9608 1.8380 -1.0883 O -2.7234 1.8002 -1.0850 O 2.2854 -0.7841 0.1353 N -1.0745 -1.8433 0.1329 C 1.2046 1.7642 0.1161 C -1.9649 1.7548 0.1196 C 0.8514 -3.2866 0.1268 C 0.2766 -1.9258 0.1308 C 1.0230 -0.7231 0.1314 C 0.3530 0.5368 0.1270 C -1.0757 0.5598 0.1281 C -1.7554 -0.6807 0.1332 H 2.4583 2.6809 -1.0274 H -3.2246 2.6415 -1.0397 H 2.7202 -1.5491 0.1358 H 1.8865 1.7523 0.9690 H 0.6779 2.7104 0.1830 H -2.6481 1.7174 0.9716 H -1.4641 2.7142 0.1880 H 1.4641 -3.4319 -0.7640 H 1.4659 -3.4375 1.0153 H 0.0793 -4.0608 0.1246 H -2.7762 -0.7475 0.1358 --link1-- %mem=1gb %nproc=10 %chk=temp.chk #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr Pyridoxine_149073 0 1