%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
O -0.000139 1.889857 -0.778037
Ir -0.000014 0.110388 -0.082392
C 0.000084 -1.651955 0.572609
P 2.293896 0.176947 -0.082098
P -2.293891 0.176942 -0.081618
O 0.000149 -2.77173 0.97802
H 3.06245 -0.778001 -0.807663
H 2.891885 1.364097 -0.579763
H 3.035907 0.054718 1.127725
H -3.062671 -0.779758 -0.804604
H -3.035534 0.057682 1.128742
H -2.892005 1.362997 -0.581734

-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


