%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 2.001922 0.000115 -0.022929
W -1.003174 0.000081 0.003031
C -0.955331 -1.441763 -1.477913
C -0.954476 1.48049 -1.439337
C -2.986903 -0.00015 0.019965
C -0.929539 -1.480306 1.444339
C -0.930507 1.441621 1.483214
O -0.944769 -2.250979 -2.309135
O -0.943031 2.311448 -2.248807
O -4.161697 0.000542 0.029226
O -0.903961 -2.311212 2.253544
O -0.905967 2.250038 2.314934

-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


