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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
  2           0        0.032273   -0.054958   -2.440935
 40           0       -0.008537   -0.019087   -0.211824
 17           0        0.052263    0.119674    2.183639
 17           0       -2.469542    0.005796   -0.187616
 17           0        0.013697    2.428445   -0.550755   
 17           0       -0.033567   -2.458557   -0.423648
 17           0        2.453439   -0.043981   -0.236041

1 2 4 F
1 2 5 F
1 2 6 F
1 2 7 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


