%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
C 1.36354 0.493268 0.200892
H 1.418756 1.45593 0.725914
H 1.928654 -0.251155 0.778519
H 1.856866 0.600236 -0.774951
Nb -0.776206 -0.145474 -0.04893
N -2.662707 0.437196 0.356536
N -0.788291 -1.888842 -1.001697
N -0.611136 1.264688 -1.512939
N -0.452148 -0.608662 1.910594
H -3.457432 -0.137233 0.080944
H -2.995607 1.275246 0.828976
H -0.760947 -1.987924 -2.012819
H -0.692636 -2.791101 -0.543772
H -1.438454 1.737431 -1.868846
H 0.22203 1.771425 -1.797169
H 0.418754 -0.541786 2.429062
H -1.232537 -0.683984 2.55859

-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


