%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
S 1.32323578 -0.07394228 -0.00506703
H 1.49576981 0.23884069 1.29922247
Fe -1.11756143 -0.01861518 -0.02909813
C -2.87737297 0.03613486 0.01470473
C -1.00792968 -1.34279812 1.1794195
C -1.03391155 -0.44313865 -1.77019589
C -0.9315467 1.70509634 0.44015099
O -4.04239044 0.07334647 0.04757133
O -0.92351744 -2.19740725 1.96759536
O -0.98729267 -0.71883268 -2.90165438
O -0.79780401 2.82066829 0.75050963

-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


