%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
C 0.98088085 -0.00000005 -0.00000008
C 1.74601438 1.193159 -0.00000012
C 3.14791219 1.20484666 -0.00000012
C 3.8608791 0.00000008 -0.00000008
C 3.1479123 -1.20484657 -0.00000003
C 1.74601448 -1.19315903 -0.00000003
H 1.2255924 2.15120299 -0.00000015
H 3.68575823 2.15395178 -0.00000015
H 4.95036094 0.00000012 -0.00000008
H 3.68575842 -2.15395165 -0.0000
H 1.22559258 -2.15120307 -0.0000
Cu -0.94562601 -0.00000013 -0.00000008
C -2.84452794 -0.00000022 -0.00000008
N -4.01919914 -0.00000027 -0.00000008

-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


