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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
Fe 0.33235725 0.0000 -0.1969344
C 0.14962034 0.0000 1.65585237
O 0.02747761 0.0000 2.80059528
C -1.47809986 0.0000 -0.63118909
O -2.5997092 0.0000 -0.89067022
C 0.77350737 1.80128442 -0.510417
O 1.01947712 2.90959868 -0.68433576
C 0.77350737 -1.80128442 -0.510417
O 1.01947712 -2.90959868 -0.68433576

-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


