%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
N 3.17180601 -0.03649138 -0.02169279
C 1.92916696 -0.58425349 -0.01439108
N 1.0068906 0.36618827 -0.02663294
C 1.68435093 1.57213356 -0.04248766
C 3.03450457 1.33892203 -0.03964693
H 1.73488835 -1.64609065 -0.00050955
H 4.04279555 -0.54904162 -0.01522028
H 1.15036532 2.50998669 -0.05460095
H 3.88475317 2.00346362 -0.04837642
Cu -0.93011642 0.09762894 -0.0234629
C -2.82275753 -0.17533759 -0.02038453
H -3.07877928 -1.24697258 -0.03070408
H -3.29423838 0.26432176 0.87297565
H -3.29934885 0.28259324 -0.90180799

-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


