%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
-1 1
I -1.915513 -0.000016 0.000737
Fe 0.884778 -0.000418 0.000028
C 2.638127 0.002903 -0.002009
C 0.786308 -0.624063 -1.688731
C 0.791198 -1.152724 1.3836
C 0.785962 1.773558 0.305172
O 3.80302 0.005757 -0.003143
O 0.750514 -1.026433 -2.779329
O 0.759493 -1.89685 2.276829
O 0.750524 2.919231 0.502144

-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


