%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
Cl -0.02446131 -0.19615769 2.60468234
Ni -0.00216619 -0.00383203 0.30929583
P 0.00017146 2.01674572 -0.20520983
P -1.74729072 -0.98168158 -0.31245691
P 1.75672446 -0.97663901 -0.28306569
F 0.13816613 3.2028559 0.88505955
F 1.12500384 2.61479009 -1.21683841
F -1.26335891 2.6787388 -0.98668133
F -2.00234745 -2.54144727 0.03368837
F -3.20294473 -0.46919439 0.17453169
F -2.14935002 -1.10741339 -1.8830564
F 2.01654466 -2.5327719 0.07490722
F 2.17920845 -1.10788398 -1.84770561
F 3.20360133 -0.45302727 0.21936719

-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


