%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
H 0.87045223 -0.06962034 -0.39854611
H 0.87400713 0.03745278 0.38170555
Cr -0.91183613 0.00115791 -0.00263102
O -3.03390212 0.02170681 0.00517235
O -1.03684144 0.28119476 2.0532178
O -0.98239278 -2.03717822 0.2768858
O -0.94520228 2.04065966 -0.28159884
O -1.0551594 -0.27746036 -2.05753894
H -3.60082686 0.80703351 -0.10105528
H -3.61542496 -0.75275942 0.11222432
H -1.89666012 0.35371574 2.50857389
H -0.3395152 0.37167908 2.72828611
H -0.80915477 -2.47414634 1.1320311
H -0.81052097 -2.69093503 -0.42680756
H -0.75793097 2.69055543 0.42174254
H -0.76675181 2.4747955 -1.13711609
H -0.36373787 -0.37816128 -2.73721786
H -1.91885628 -0.33292224 -2.50790842

-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


