%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:

2 3
Xe 2.14156128 -0.00154553 -0.02346572
Cr -1.10081967 0.02906404 -0.02397261
O -3.31285391 0.0697639 0.00913286
O -0.9452227 -0.88025578 -1.89321353
O -1.04904525 1.90734663 -0.90864963
O -1.12947657 -1.84572941 0.87037403
O -1.20969666 0.91020995 1.85781924
H -3.89357125 -0.66809794 0.27011347
H -3.88614113 0.74510129 -0.39706212
H -1.69073566 -1.20131227 -2.43391025
H -0.12364735 -1.06011039 -2.38695263
H -0.88245959 2.0804933 -1.85338766
H -0.94350015 2.75166909 -0.43303246
H -0.91623601 -2.68280655 0.4180858
H -1.00658072 -1.99254757 1.82653056
H -0.49428148 1.24907469 2.4270964
H -2.05761817 1.08750255 2.30628925

-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


