%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
S 1.63987628 -0.16065056 -0.23339408
H 1.97626672 1.13513136 -0.04775055
Cu -0.50572689 -0.10087668 0.37389758
N -0.82448012 1.93435914 0.03619448
N -0.84422165 -1.99368124 -0.49971092
N -1.92655033 -0.32232688 1.92774377
H -1.79415988 2.25506524 0.06788409
H -0.46692391 2.16940061 -0.89215459
H -0.29976652 2.51052184 0.69772334
H -1.80696725 -2.32953029 -0.55468454
H -0.30312016 -2.71238229 -0.01415123
H -0.48255834 -1.97014039 -1.45574261
H -2.90351549 -0.32154173 1.62783224
H -1.84317097 0.41448372 2.63134267
H -1.78346161 -1.20081478 2.43083326

-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


