%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 1.03395262 -0.00000003 -0.00000002
C 1.73796388 -1.15029552 -0.00000003
C 3.13164306 -1.20092749 -0.00000003
C 3.84433291 0.00000003 -0.00000002
C 3.131643 1.20092753 -0.00000001
C 1.73796383 1.15029549 -0.00000001
H 1.1615943 -2.0736722 -0.00000004
H 3.64019349 -2.15988123 -0.00000004
H 4.9304708 0.00000006 -0.00000002
H 3.64019339 2.15988128 0.0000
H 1.16159421 2.07367214 -0.0000
K -1.77302565 -0.00000009 -0.00000002

-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


