%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
5 1.156117 0.151356 -0.158343
8 2.047859 -0.052942 0.906446
6 3.383073 0.240578 0.478035
6 3.287621 0.286390 -1.058665
8 1.887619 0.439318 -1.321392
1 4.064693 -0.535868 0.846185
1 3.691901 1.207390 0.902214
1 3.837081 1.126076 -1.501425
1 3.640268 -0.646451 -1.522864
74 -1.180641 0.030534 -0.016755
6 -0.993035 -1.385179 -1.496612
6 -1.199990 1.506647 -1.452518
6 -3.215620 -0.074740 0.106143
6 -0.875664 -1.430548 1.402007
6 -0.963433 1.467109 1.438755
8 -0.827586 -2.181000 -2.332357
8 -1.177161 2.342774 -2.263145
8 -4.383867 -0.135120 0.176604
8 -0.670001 -2.254611 2.199110
8 -0.781647 2.280828 2.253608

-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





