%nprocshared=4
%mem=3000MB
%chk=COD_twistboat_gecp
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 opt freq=noraman nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full

COD twist boat - use genecp

0 1
 C                  0.37091870    1.55934494   -1.88215175
 C                  1.47073025    1.16340875   -0.89092144
 C                 -1.46186346    2.67904165   -0.61082876
 C                  1.00309220    1.03516307    0.58732760
 C                 -1.06753942    2.71410707    0.86976821
 C                 -0.00940832    1.65372731    1.28965612
 H                  0.06639979    2.56979256   -1.70561893
 H                  2.24881363    1.89540755   -0.95145260
 H                 -0.64010292    3.00141437   -1.21554807
 H                 -1.94549799    2.51758312    1.44896342
 H                  0.76987424    1.46964578   -2.87093309
 H                  1.84348808    0.20278797   -1.17929498
 H                 -2.29202260    3.34024225   -0.74702555
 H                  1.56903619    0.33412583    1.16452270
 H                 -0.69160728    3.69179105    1.08819226
 H                 -0.08394471    1.34397704    2.31112520
 C                 -0.86210795    0.66476161   -1.72908447
 H                 -0.93944212   -0.31924856   -2.14217454
 C                 -1.83997147    1.26216517   -1.05078215
 H                 -2.79130334    0.81210407   -0.85761721

C H 0
6-31G*
****












