%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:

2 2
S 1.79728802 -0.20591086 -0.48338308
H 2.32921433 0.88273348 0.11698802
H 1.69585236 0.37557231 -1.70102834
Cu -0.54458049 -0.10683163 0.26803518
N -0.64208358 1.93529406 0.23559347
N -0.72685318 -2.08085967 -0.26390679
N -2.10152696 -0.25154197 1.64243292
H -1.604852 2.28543627 0.28907032
H -0.25386997 2.34761928 -0.61905254
H -0.140854 2.38123116 1.01202802
H -1.68017346 -2.44715581 -0.17554054
H -0.13319283 -2.69678725 0.30334378
H -0.45724704 -2.26310142 -1.23706884
H -3.03150711 -0.23593005 1.20931716
H -2.10527026 0.50394685 2.33523123
H -2.06414447 -1.11669767 2.19153844

-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


