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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

3 1
 Xe                 2.00723256   -0.02544331   -0.01250087
 Y                 -0.99262918    0.00162256   -0.00265240
 O                 -3.31614601    0.02257977    0.00512425
 O                 -0.83329373    0.31170053    2.31301326
 O                 -1.10054886   -2.31132061    0.30877133
 O                 -1.06161451    2.31616829   -0.31358623
 O                 -0.85431232   -0.31135088   -2.31927801
 H                 -3.90733468    0.80160701   -0.09627755
 H                 -3.92053214   -0.74572611    0.11041743
 H                 -1.56971603    0.40397551    2.95779845
 H                 -0.01666144    0.37836880    2.85542341
 H                 -1.08575574   -2.80176946    1.16015528
 H                 -1.09137520   -3.01007351   -0.38208311
 H                 -1.03534433    3.01463547    0.37711529
 H                 -1.04401057    2.80625169   -1.16512623
 H                 -0.04258639   -0.39085006   -2.86729595
 H                 -1.59651392   -0.39192854   -2.95898799

1 2 F

-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


