%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 2
C 1.31468718 -0.02304286 0.13154569
C 1.79132175 0.60260571 -1.02868242
C 3.16860994 0.6787454 -1.28073652
C 4.07523021 0.12744961 -0.37021713
C 3.6061039 -0.49789523 0.78892216
C 2.22804568 -0.5733121 1.04086913
H 1.09864219 1.03822242 -1.74999623
H 3.52857577 1.1660686 -2.18359675
H 5.14286657 0.18489526 -0.56312246
H 4.30813952 -0.92773883 1.49925641
H 1.88359101 -1.06462391 1.94964338
Cu -0.61857265 -0.11741794 0.47675814
N -0.62718058 1.91715778 1.08051767
N -0.83160571 -1.6382824 -0.98628354
N -2.44030648 -0.60233702 1.49347555
H -1.50613158 2.41791761 1.22333157
H -0.09324949 2.43098466 0.37666812
H -0.08559909 2.00115819 1.94325557
H -1.75633251 -1.91660266 -1.31962228
H -0.36327213 -2.48210956 -0.64969666
H -0.29121003 -1.33655019 -1.79956532
H -3.27317226 -0.25817196 1.01109729
H -2.47874708 -0.21090622 2.43654791
H -2.57445326 -1.60919732 1.60407495

-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


