%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
P 2.00316242 0.00119209 0.01851969
F 2.69059396 -0.30006389 1.39666724
F 2.69904527 1.34362365 -0.40130774
F 2.70740918 -1.03597329 -0.92547246
Zr -0.82480954 -0.00123694 -0.00592749
O -1.15648983 -1.78653793 0.59490608
O -1.11753736 0.36970328 -1.85928131
O -1.15639087 1.41543712 1.23530366
C -1.56514221 -3.08694922 1.01117585
C -1.49743474 0.65806341 -3.20233126
C -1.56317547 2.43210985 2.14754887
H -0.69013014 -3.62525689 1.38793069
H -2.30799561 -2.99326584 1.80875483
H -1.99131197 -3.62440394 0.15913662
H -1.92406358 1.66404996 -3.25159811
H -0.60838691 0.60170243 -3.83779531
H -2.23220268 -0.0807448 -3.53554447
H -2.02412321 1.96982329 3.02516367
H -0.68089839 3.00365907 2.45125964
H -2.27664032 3.09688469 1.6518546

-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


