%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
Xe 1.89981162 -0.16984341 0.03320812
Ir -1.01782871 0.01491143 0.01624765
C -2.8410787 0.13019186 0.00578266
P -0.86916054 2.36660178 0.0154947
P -1.16669363 -2.33700743 0.01758519
O -3.99204922 0.20297588 -0.00082504
H -2.07668101 3.08688053 0.00993021
H -0.20267172 2.96158197 1.10550706
H -0.19324842 2.96060949 -1.06923358
H -2.45529313 -2.89951687 0.01268852
H -0.57108448 -3.01227315 -1.06665967
H -0.58026057 -3.01014767 1.10813424

-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


