%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 2
N 1.209526 0.594483 0.254688
C 2.02166 0.923951 -0.567228
S 3.15016 1.363224 -1.611939
Cu -0.619263 0.156158 0.51996
N -1.243403 2.13851 0.207187
N -0.430895 -1.67203 -0.500361
N -2.057223 -0.41144 1.919528
H -2.229291 2.381993 0.314007
H -0.969874 2.424273 -0.735657
H -0.712005 2.741271 0.839575
H -1.226326 -2.310478 -0.54853
H 0.346797 -2.187472 -0.081848
H -0.145738 -1.483605 -1.464003
H -2.992767 -0.541643 1.528555
H -2.155404 0.27665 2.669735
H -1.816298 -1.291863 2.380774

-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


