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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

2 2
P 1.780156 0.113011 -0.418831
H 2.502995 1.216166 0.071869
H 1.971125 0.218297 -1.809624
H 2.60736 -0.973677 -0.079625
Cu -0.528476 -0.046122 0.301115
N -0.859472 1.985215 0.098157
N -0.663174 -2.05669 -0.164007
N -2.053785 -0.212205 1.719742
H -1.852194 2.230121 0.17418
H -0.559194 2.359681 -0.807959
H -0.377347 2.549402 0.806059
H -1.627057 -2.404172 -0.12615
H -0.124126 -2.658131 0.46811
H -0.334024 -2.280392 -1.109023
H -2.996898 -0.231885 1.317291
H -2.057456 0.559695 2.394133
H -1.978766 -1.061296 2.289008

-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


