%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
N 3.2714669 0.00736647 -0.02131406
C 2.0845374 -0.6512379 -0.03190134
N 1.06690091 0.20077292 -0.04540786
C 1.64171693 1.46332917 -0.04285565
C 3.00917763 1.36060898 -0.02809968
H 2.01688878 -1.73048897 -0.02896766
H 4.18826276 -0.42152311 -0.01036593
H 1.04767724 2.36692987 -0.05149865
H 3.79288905 2.10295851 -0.02203294
K -1.6545544 -0.23254243 -0.08449756

-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


