%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
He -0.38294733 0.0653869 -3.07437709
Cr 0.00150824 0.00116248 -0.14958134
O 0.1018868 -0.03643643 2.06849925
O 2.07556419 -0.107076 -0.10111204
O -0.09655477 -2.05237756 -0.36022297
O 0.11640225 2.05916114 -0.29974597
O -2.07264014 0.11074814 -0.28618159
H 0.08957084 0.73692525 2.66214268
H 0.00839194 -0.82112545 2.63961589
H 2.57567263 -0.14547225 0.73629097
H 2.7199475 -0.12927579 -0.83357197
H 0.66783832 -2.64684585 -0.47877336
H -0.9046163 -2.57881833 -0.50691251
H 0.93825594 2.57483906 -0.40159473
H -0.63276064 2.67013533 -0.43047079
H -2.62704691 0.1508774 -1.08887602
H -2.67381856 0.13092295 0.4824666

-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


