%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
P 1.06754185 0.00177829 0.0595751
C 1.77700679 -0.00156062 1.74189011
C 1.74379991 -1.47029429 -0.78679902
C 1.74687169 1.47503805 -0.78225748
H 1.43500631 -0.88512846 2.28591471
H 1.43690408 0.88106618 2.28862312
H 2.87072319 -0.0026275 1.66938893
H 2.83907759 -1.43688023 -0.7771156
H 1.37606446 -1.488552 -1.81555867
H 1.40212125 -2.37286159 -0.27119217
H 2.84207824 1.43939611 -0.77253097
H 1.40692851 2.37673582 -0.26398813
H 1.37930146 1.49714102 -1.81100208
Au -1.29410007 0.00446861 -0.04447921
Cl -3.64786495 0.0073491 -0.24558789
Cl -1.45304387 0.00110592 2.30519341
Cl -1.02911604 0.0077342 -2.39943133

-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


