%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:

1 1
O 1.46718681 0.77217145 0.10502554
H 1.70819208 1.27725159 0.90065796
H 1.81014821 1.2758081 -0.65321926
Nb -0.7728341 -0.13626957 -0.03969716
N 0.09058235 -0.69399171 -1.72925911
N -1.54535162 1.66485759 -0.09359195
N -2.44569401 -1.15638556 -0.14682453
N -0.13598422 -0.68769612 1.74965487
H 1.09235705 -0.81563476 -1.86971402
H -0.42142027 -1.12131191 -2.49968921
H -1.70450184 2.21054732 -0.94139028
H -1.81252324 2.21519769 0.72347118
H -3.38228027 -0.76154285 -0.20792416
H -2.49818695 -2.17638583 -0.14898482
H -0.74321395 -1.11340691 2.44847385
H 0.83922269 -0.80880023 2.01885021

-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


