%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
opt=modredun freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
  1           0       -0.132556    0.104064   -3.017018
  1           0        0.439303   -0.358385   -2.955489
 40           0        0.007366   -0.016861   -0.276115
 17           0       -0.005329   -0.030159    2.132195
 17           0        1.136881    2.188503   -0.256600
 17           0       -1.221406   -2.159348   -0.280660   
 17           0        2.202427   -1.148360   -0.289126
 17           0       -2.147949    1.203998   -0.304802

1 3 F

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


