%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
H 0.730325 0.871087 0.435595
Nb -0.787829 0.032982 0.033671
N -2.760452 0.338554 0.312313
N -0.4451 -1.659794 -0.956709
N -0.534092 1.466252 -1.368267
N -0.360136 -0.440284 1.951206
H -3.457095 -0.320354 -0.029948
H -3.225635 1.113225 0.780978
H -0.284731 -1.708948 -1.959019
H -0.208759 -2.541352 -0.509757
H -1.323382 1.762824 -1.940624
H 0.247782 2.098564 -1.493596
H 0.456611 -0.193786 2.498003
H -1.088114 -0.81971 2.555056

-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


