%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 1.02205275 -0.2648849 0.0067139
N 1.81608291 -0.66406436 -1.01914997
C 3.15703677 -0.71927934 -0.656869
C 3.21054602 -0.34058247 0.64681784
N 1.89992166 -0.07070212 1.02349533
H 3.93455529 -1.01628761 -1.34364086
H 4.04408376 -0.24111955 1.32484888
H 1.45161846 -0.89062762 -1.93539971
H 1.61080875 0.23603646 1.94328014
Ir -1.06307238 -0.00927658 0.01804502
C -2.95347703 0.22246242 0.02846783
P -0.73204127 2.20458447 -0.63824574
P -1.26943676 -2.23841367 0.67376163
O -4.09622437 0.36255811 0.03481565
H -1.84743317 3.04070899 -0.83297716
H 0.04389146 3.0170432 0.21560574
H -0.04469846 2.41738322 -1.85213629
H -2.55139308 -2.77965904 0.88533332
H -0.72536537 -3.21336264 -0.18920432
H -0.63743773 -2.6132723 1.87845221

-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


