%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
He -0.00079521 -2.33652774 -0.04700066
Ir -0.00015719 -0.22212428 0.00245795
C 0.0005087 1.59101581 0.03928744
P 2.36211767 -0.26464983 -0.01650639
P -2.36244334 -0.26290756 -0.01650752
O 0.00092498 2.74334177 0.05910345
H 3.01396508 0.95704443 -0.25925117
H 3.00323253 -0.69625572 1.16135956
H 2.95898227 -1.09779705 -0.98342784
H -3.01338882 0.95929318 -0.25912509
H -2.95994427 -1.09551743 -0.98349921
H -3.0038664 -0.69415259 1.16132348

-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


