%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
Ir -0.000238 -0.170733 0.152192
C -0.008711 0.682171 1.741347
P 2.357623 -0.199885 0.060368
P -2.357081 -0.241765 0.057457
O -0.014106 1.22779 2.757943
H 3.041398 -0.886434 1.080848
H 2.88508 -0.814443 -1.094054
H 3.024985 1.038966 0.048333
H -3.029803 -0.940243 1.077189
H -3.046313 0.985043 0.044454
H -2.872154 -0.865705 -1.097524

-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


