%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
C 0.957757 0.005314 0.008593
C 1.710779 0.468677 -1.091623
C 3.110919 0.4358 -1.096194
C 3.806748 -0.065672 0.00843
C 3.086934 -0.531896 1.113127
C 1.686895 -0.495034 1.108705
H 1.193799 0.864216 -1.964731
H 3.657676 0.802107 -1.963161
H 4.893907 -0.092745 0.00837
H 3.614871 -0.924991 1.980027
H 1.15096 -0.864384 1.981855
Ir -1.181043 0.058573 0.008775
C -3.078001 0.105835 0.008977
P -0.850369 2.143764 0.926324
P -0.954881 -2.040326 -0.909211
O -4.240087 0.134809 0.009055
H -1.918377 2.99671 1.289351
H -0.106188 2.192538 2.125818
H -0.086274 3.053281 0.16217
H -2.064188 -2.839059 -1.271708
H -0.214858 -2.125655 -2.109244
H -0.236375 -2.986898 -0.145844

-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


