%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
C 0.00044778 -1.92808119 0.32880666
O 0.00071204 -3.04282523 0.57789483
Ir -0.00000087 -0.01000014 -0.01746542
C -0.00049773 1.93575899 -0.13272378
P 2.36365004 -0.0140617 -0.05624872
P -2.36360923 -0.01524132 -0.05644111
O -0.00065895 3.07779152 -0.15325097
H 3.01526187 1.13885642 0.41675408
H 3.0156665 -1.02265153 0.67529658
H 2.94842106 -0.16606447 -1.3284348
H -3.01582441 1.13755618 0.41601749
H -2.9481954 -0.1680648 -1.32861587
H -3.0152177 -1.02384373 0.67545803

-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


