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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 2
F -0.000751 0.045567 0.000104
Cu 0.00376 0.025929 1.823292
N 2.06014 0.016032 1.635092
N -2.054218 0.026008 1.642756
N 0.001246 -0.013885 3.891699
H 2.550721 0.86444 1.925204
H 2.130542 -0.037269 0.613116
H 2.574624 -0.777642 2.021557
H -2.542904 0.872506 1.941275
H -2.569498 -0.769825 2.023601
H -2.126817 -0.018951 0.620494
H -0.765586 0.525099 4.300807
H 0.860645 0.355175 4.304895
H -0.099365 -0.96665 4.252768

-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


