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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
O 0.899731 0.17831 0.225228
H 1.369623 -0.668174 0.256207
Ir -1.132108 0.065841 0.078254
C -2.97858 0.125421 -0.054214
P -0.862523 2.376273 0.112482
P -1.103522 -2.239774 0.06516
O -4.143124 0.161673 -0.137615
H -1.2872 3.15943 -0.984103
H -1.434904 3.144518 1.150932
H 0.490975 2.751603 0.208902
H -1.77286 -2.95653 1.083015
H -1.610885 -2.941975 -1.051681
H 0.163844 -2.861652 0.156965

-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


