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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0, 1
5 1.005070 0.137706 -0.146859
8 1.834672 -0.965740 0.066470
6 3.212640 -0.555008 0.011315
6 3.162181 0.861823 -0.594885
8 1.783246 1.252683 -0.466975
1 3.776749 -1.266402 -0.599941
1 3.621072 -0.559712 1.029663
1 3.791863 1.581832 -0.062893
1 3.432256 0.871438 -1.658290
77 -1.159729 0.121791 -0.003005
6 -3.084956 0.107464 0.124960
15 -0.981147 2.360733 -0.497356
15 -0.884679 -2.113945 0.461186
8 -4.242735 0.098765 0.201925
1 -2.137672 3.172068 -0.577959
1 -0.210958 3.170250 0.363968
1 -0.381407 2.719698 -1.722963
1 -2.008530 -2.941810 0.693338
1 -0.223607 -2.913049 -0.495256
1 -0.122914 -2.463007 1.596318

-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





