%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
0 1
I 2.123 0.000021 0.000106
Ir -0.652321 -0.000003 -0.000122
C -2.494625 0.000022 0.000095
P -0.511592 2.317929 -0.000057
P -0.51158 -2.318014 -0.000056
O -3.658747 0.000073 0.000596
H -1.692183 3.093668 -0.000091
H 0.169696 2.916926 1.078837
H 0.169917 2.917146 -1.078687
H -1.692098 -3.093861 0.00003
H 0.169861 -2.917196 -1.078752
H 0.169867 -2.916974 1.078761

-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


