%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:

0 1
Xe 2.50958689 -0.00003816 -0.01592728
Ni -0.44114707 -0.00060601 0.00312527
P -0.87479189 -1.24505971 -1.641627
P -0.86353377 2.04987841 -0.24592353
P -0.85216954 -0.80622453 1.90740818
F 0.21637108 -1.46866738 -2.79478573
F -1.26905573 -2.78402615 -1.43593277
F -2.11216202 -0.85031285 -2.57499146
F 0.19827969 3.15582728 0.22223805
F -1.17076472 2.66727789 -1.69170536
F -2.15012391 2.64094107 0.49725525
F 0.21103356 -1.76703898 2.62639736
F -1.14817507 0.14055647 3.16555452
F -2.14084149 -1.74058935 2.05772449

-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


