%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
N 0.726572 0.451004 0.010418
C 1.909054 0.574724 0.008091
S 3.514107 0.74286 0.004439
Ir -1.30867 0.238377 0.014415
C -3.15087 0.046252 0.018123
P -1.372259 2.562316 0.015931
P -0.891231 -2.04843 0.012339
O -4.307791 -0.074338 0.020487
H -2.599941 3.256015 0.021132
H -0.721792 3.200512 1.092149
H -0.730317 3.201964 -1.064566
H -1.948792 -2.981167 0.016053
H -0.130902 -2.539946 -1.068914
H -0.12289 -2.540214 1.087762

-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


