%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
C -0.29554298 0.0000 -0.17063182
C -0.19520956 0.0000 1.25616938
C 0.9965741 0.0000 1.98168734
C 2.21555947 0.0000 1.27915386
C 2.21447863 0.0000 -0.12778518
C 0.99026982 0.0000 -0.79714113
H -1.1167834 0.0000 1.84749817
H 1.01163655 0.0000 3.06862955
N 3.46222186 0.0000 1.99891472
H 3.16332941 0.0000 -0.65821183
H 1.04158865 0.0000 -1.89091188
O 4.5333545 0.0000 1.35871778
O 3.44336137 0.0000 3.24664127

-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


