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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
I 0.981346 -1.985934 -0.023556
Ru -0.295344 0.614476 0.022767
S -1.338851 2.820493 0.061554
S 1.695351 1.649017 0.008157
S -1.313354 0.160605 1.95461
S -1.364229 0.20411 -1.891263
H -2.636184 2.433638 0.074061
H 2.556139 0.597841 -0.015094
H -0.902327 -1.115205 2.185956
H -0.959836 -1.066014 -2.162191

-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


