%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:

0 1
S -0.24199893 -2.4042261 0.09888893
H 1.00036532 -2.82715587 0.42994776
Ir -0.0621635 -0.00238726 0.06487363
C -0.00561796 1.85969483 0.02323337
P 2.23970815 -0.16193112 0.09309983
P -2.38463169 -0.0331819 0.02390311
O 0.04223836 3.02362685 0.00019903
H 3.01988355 0.98429383 0.3585584
H 2.83676655 -1.06096374 1.00428256
H 2.87697427 -0.59432778 -1.09089436
H -3.07794088 0.83000936 -0.85257785
H -3.00337355 -1.26033514 -0.29533995
H -3.07375567 0.27294504 1.21830556

-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


