%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
O 0.327129 -2.092358 0.000026
H -0.464591 -2.650451 0.002676
Ir -0.000939 -0.078656 0.000015
C -0.138191 1.768427 0.000053
P 2.32529 -0.103226 -0.000162
P -2.290652 -0.350807 -0.000164
O -0.226069 2.933206 0.000229
H 3.043842 0.478632 -1.068482
H 3.043428 0.472613 1.0717
H 2.842515 -1.41265 -0.003582
H -3.059604 0.165031 1.067733
H -3.058036 0.156835 -1.073132
H -2.774124 -1.680321 0.004454

-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


