%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 1.80889054 0.0001513 0.00029246
F 2.49498734 1.31872689 -0.48197056
F 2.49313883 -1.07729753 -0.9013029
F 2.49479368 -0.2425876 1.38325479
Au -0.51813793 0.00119927 0.00114263
P -2.87642202 0.00095993 0.00186195
H -3.47157384 -0.29078387 1.24010979
H -3.47231061 1.21885777 -0.3644202
H -3.47221999 -0.92546914 -0.86948297

-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


