%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:
        
1 1
O 0.112418 -2.293546 0.000057
H -0.201476 -2.775014 -0.78614
H -0.200365 -2.774772 0.786848
Ir -0.000408 -0.074294 -0.000026
C -0.025443 1.760477 0.000021
P 2.351601 -0.090179 -0.000005
P -2.348493 -0.138308 0.000003
O -0.04211 2.914168 0.000106
H 3.010535 0.514507 -1.087954
H 3.010783 0.524487 1.082154
H 2.941111 -1.369255 0.005702
H -3.02021 0.459992 -1.084032
H -2.945296 -1.41693 -0.001668
H -3.020088 0.457076 1.085718

-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


