%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
S 1.33601755 -0.15499229 -1.2938407
C 2.1514429 -1.42734618 -0.39138339
C 3.09427352 -0.90393789 0.43812451
C 3.15781133 0.53527915 0.39635143
C 2.26260012 1.09074976 -0.46448423
H 1.88639619 -2.46202179 -0.56372488
H 3.73137997 -1.51406749 1.06931474
H 3.84765011 1.12247765 0.99290664
H 2.08948181 2.1330192 -0.69732591
Cu -0.69085597 -0.03684296 -0.3313468
C -2.38169877 0.06024855 0.42927319
N -3.44606766 0.12134892 0.91078703

-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


