%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
15 0.237315 -1.400517 -0.001194
17 2.208628 -1.869476 0.010519
17 -0.540628 -2.336726 -1.621142
17 -0.559222 -2.337326 1.609485
79 -0.155104 0.914764 -0.002050
15 -0.549671 3.232991 -0.000035
1 -1.892020 3.617377 0.155048
1 0.101383 3.955714 1.013653
1 -0.162630 3.913078 -1.166785

-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





