%mem=6400mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1, 1
6 0.000547 0.749136 0.004715
6 -1.191842 1.522605 -0.028191
6 -1.205291 2.925043 -0.032958
6 -0.001613 3.642048 -0.004551
6 1.203174 2.927027 0.028564
6 1.191821 1.524610 0.032667
1 -2.149616 1.001704 -0.051057
1 -2.155347 3.462917 -0.059012
1 -0.002426 4.732264 -0.008080
1 2.152405 3.466513 0.051030
1 2.150384 1.005258 0.058776
28 0.002027 -1.179458 0.005444
15 -0.000051 -3.224381 -0.002715
1 1.174449 -4.012447 -0.277257
1 -0.357005 -4.011434 1.149741
1 -0.827569 -4.001163 -0.889614

-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





