%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
 5D 7F scf=nosym 

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
Si 1.40255077 -0.11358962 0.10297424
C 2.25657978 0.5875266 1.66889804
C 1.72532266 -1.99809697 0.11627873
C 2.41985525 0.60886529 -1.3524552
H 1.97655098 0.04754467 2.58290298
H 2.03655994 1.65169408 1.8208896
H 3.34579465 0.48581696 1.56249762
H 2.80334771 -2.20711458 0.17385043
H 1.33825235 -2.47486472 -0.79310724
H 1.24573325 -2.47960746 0.97834248
H 3.49206317 0.4938011 -1.13956797
H 2.22066325 1.67819802 -1.49521727
H 2.23052693 0.10174013 -2.30733111
Nb -1.26847965 0.26161825 -0.07401774
N -2.83395426 -1.00215042 -0.05983201
N -0.73072528 -0.16311562 -1.99341534
N -1.64710112 2.20416706 -0.26013818
N -0.96619414 0.16362327 1.93807195
H -2.81834242 -2.01647552 0.04242522
H -3.79789004 -0.68861719 -0.15736761
H -1.43686218 -0.60738241 -2.57881941
H 0.15060532 -0.14432668 -2.49423797
H -1.6835083 2.69429826 -1.14894664
H -1.77854547 2.83876958 0.52180887
H -0.14834273 0.26565328 2.52813177
H -1.75281248 -0.14750659 2.50692837

-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


