%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 0.02462359 -0.01653722 0.50831983
N -0.07024775 0.0228783 2.45718085
N 1.91679709 0.07917174 0.01510095
N -0.90828854 -1.63190245 -0.08696878
N -0.91575698 1.57415941 -0.09482719
H 0.66049988 0.39997873 3.061746
H -0.76492198 -0.47656121 3.01347887
H 2.58261619 -0.69142287 0.1009321
H 2.38009957 0.88036201 -0.41571379
H -0.52633032 -2.57924237 -0.05736101
H -1.82597294 -1.65135427 -0.534117
H -1.02908355 1.79298632 -1.0878682
H -1.3603705 2.28845554 0.48096249

-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


