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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
C 0.91999754 -0.00546536 -0.00575879
C 2.14639273 -0.01515498 -0.01212709
H 3.21376176 -0.02369753 -0.01803495
Fe -1.05395123 0.01078424 0.00434448
C -2.83475514 0.02675841 0.0150197
C -0.91822815 -1.27242819 1.24486358
C -0.92670868 -0.42671548 -1.7267909
C -0.8961478 1.72604193 0.49129639
O -3.99964835 0.03722954 0.022501
O -0.79951251 -2.10612543 2.04975604
O -0.81336338 -0.7112065 -2.85071235
O -0.76317018 2.83933183 0.80738277

-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


