%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 0.903918 0.048990 -0.001861
17 1.688647 1.932946 -0.004967
17 1.718557 -0.845071 -1.631859
17 1.719063 -0.840758 1.630152
42 -1.500624 -0.078646 0.000641
16 -1.561749 -2.324654 0.000096
16 -2.258657 0.533471 2.066320
16 -2.262363 0.533923 -2.063413
1 -2.895215 -2.616666 0.001295
1 -2.686166 1.776658 1.711978
1 -2.687320 1.777806 -1.708383

-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





