%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 1.486708 -0.000461 0.000116
8 2.262334 -1.144270 -0.070290
6 3.648125 -0.769276 0.065704
6 3.647766 0.768824 -0.070421
8 2.262321 1.143492 0.069022
1 4.231897 -1.271259 -0.712138
1 4.005064 -1.103329 1.047612
1 4.233428 1.270760 0.706008
1 4.002178 1.103082 -1.053221
79 -0.595069 -0.000299 0.001208
15 -3.044481 -0.000445 -0.003977
1 -3.725562 -0.092957 -1.238768
1 -3.739665 -1.020119 0.684603
1 -3.740244 1.109557 0.526108

-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





