%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
Nb 0.17954416 0.00003729 2.47918581
N 0.59994801 0.00010714 4.38033476
N -1.77595142 0.00076816 2.47369472
N 0.86893994 1.73985314 1.85121863
N 0.86764266 -1.74043508 1.85164375
H -0.0690471 -0.00000387 5.14941032
H 1.55591952 -0.00071309 4.74334611
H -2.35735168 0.83689355 2.40018439
H -2.35798015 -0.83493965 2.40041057
H 1.16237631 2.46389489 2.50821536
H 1.07568219 2.04598909 0.90179852
H 1.07415517 -2.04695735 0.90229853
H 1.16063385 -2.46449099 2.5088245
H 0.28210941 -0.00027735 0.24547136
H -0.45266705 -0.00001162 0.10851702

-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


