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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-2 1
S 1.575519 -0.000195 -0.017844
W -1.097304 -0.000083 0.003546
C -0.938849 -1.433647 -1.469973
C -0.931294 1.47184 -1.430699
C -3.084662 0.000161 0.02006
C -0.90379 -1.471986 1.435237
C -0.912335 1.433445 1.474666
O -0.840028 -2.247228 -2.304104
O -0.825085 2.306359 -2.242897
O -4.280368 0.001011 0.028252
O -0.783241 -2.305723 2.246073
O -0.798628 2.245971 2.307813

-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


