%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
B 1.00996521 0.16956424 -0.17404978
O 1.92458305 -0.03824625 0.88199005
C 3.25613139 0.26543118 0.44728202
C 3.15035129 0.33410185 -1.08630444
O 1.74672739 0.47531351 -1.33962677
H 3.94461557 -0.51378916 0.79846355
H 3.5687089 1.22686831 0.88277354
H 3.68993664 1.18626508 -1.51894813
H 3.51399241 -0.58717293 -1.56664887
Cu -0.98326522 0.0519511 -0.04156048
C -2.90847176 -0.05990087 0.08678824
N -4.07914278 -0.12777325 0.16473946

-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


