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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1, 5
6 1.118625 -0.238015 0.048210
7 1.757947 -1.408034 0.292711
6 3.132810 -1.303703 0.132336
6 3.371393 -0.007687 -0.219640
7 2.129813 0.612003 -0.255893
1 3.809601 -2.131781 0.279839
1 4.295337 0.506781 -0.436824
1 1.214156 -2.247289 0.463751
1 1.913612 1.552708 -0.568394
26 -0.949575 0.141512 0.043927
17 -1.830043 0.853927 2.073816
17 -0.711787 1.955633 -1.470104
17 -1.465884 -2.141239 -0.359076

-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





