%mem=1gb %nproc=10 %chk=temp.chk #t b3lyp/6-31g* opt=(gdiis,loose) Orotate_3589 0 1 O 2.7301 0.7034 0.4295 O 1.8311 2.2884 -0.5297 O -0.4705 -2.7890 -0.0549 O -2.9400 0.8168 -0.0651 N -1.7098 -0.9774 -0.0612 N 0.5473 -0.8334 -0.0495 C 1.7025 1.1677 -0.0569 C -0.5408 -1.5705 -0.0541 C -1.8190 0.3312 -0.0695 C 0.5196 0.4944 -0.0612 C -0.6903 1.1125 -0.0765 H 2.7274 -0.0766 0.8383 H -2.4851 -1.5004 -0.0599 H 1.3744 -1.2712 -0.0483 H -0.7768 2.1042 -0.0810 --link1-- %mem=1gb %nproc=10 %chk=temp.chk #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr Orotate_3589 0 1