%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 1.061356 0.181862 -0.202167
8 1.970320 -0.087849 0.853843
6 3.307052 0.231318 0.450047
6 3.222293 0.361231 -1.079424
8 1.825629 0.537880 -1.343842
1 3.992244 -0.561762 0.779228
1 3.617608 1.175761 0.925596
1 3.784569 1.219390 -1.472159
1 3.579371 -0.548364 -1.589044
46 -1.057693 0.076536 -0.092215
15 -3.306392 -0.029840 0.037638
1 -4.015384 -1.261401 0.233129
1 -4.060399 0.654331 1.048170
1 -4.184889 0.397212 -1.013901

-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





