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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1, 2
5 1.413627 0.035503 0.096347
8 2.199091 0.202849 1.207760
6 3.581573 -0.077123 0.835174
6 3.495640 -0.612049 -0.616209
8 2.102360 -0.413443 -1.001035
1 3.987452 -0.806542 1.539741
1 4.147353 0.855273 0.912680
1 4.127840 -0.060690 -1.315725
1 3.718085 -1.680096 -0.691221
29 -0.618327 0.300710 0.111714
7 -2.587899 1.161544 -0.110783
7 -0.783127 -0.786044 -1.721186
7 -0.587435 0.606808 2.223515
1 -3.322045 0.456499 -0.200833
1 -2.650854 1.744988 -0.947405
1 -2.867769 1.760448 0.667361
1 -1.387199 -0.401047 -2.448871
1 -1.074581 -1.754637 -1.574630
1 0.167452 -0.824175 -2.099708
1 -1.180074 -0.020742 2.770369
1 -0.815525 1.560111 2.511174
1 0.381152 0.441485 2.511116

-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





