%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
C 1.41305907 0.50222313 0.19170196
N 2.53560346 0.81008081 0.30635456
Nb -0.76622782 -0.06284321 -0.01265817
N -2.72426048 0.27584578 0.27961042
N -0.70802464 -1.77704974 -0.97836484
N -0.57888657 1.43859317 -1.34180432
N -0.40850067 -0.40473715 1.93952185
H -3.44600803 -0.36578613 -0.04334972
H -3.15886401 1.06870834 0.74802392
H -0.62620873 -1.85967821 -1.98963221
H -0.55049112 -2.67836163 -0.53229556
H -1.39397578 1.8701447 -1.77114934
H 0.25641099 1.99002446 -1.51259816
H 0.4612979 -0.22607731 2.4319663
H -1.16730454 -0.58182653 2.59357672

-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


