%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
Br 1.40778164 0.22363641 -1.18208098
Cu -0.59896735 -0.00504549 0.10401788
N -0.81260334 2.0390323 0.06273773
N -0.65392533 -1.99507292 -0.40914253
N -1.85279759 -0.25292836 1.7854044
H -1.64506171 2.46602856 0.47443736
H -0.76845659 2.33303814 -0.91650837
H 0.00751393 2.461428 0.50591946
H -1.44036358 -2.57215682 -0.10372417
H 0.20698961 -2.43934733 -0.07918016
H -0.60938299 -2.05132224 -1.42999884
H -2.84813283 -0.28666449 1.55207501
H -1.74437631 0.50233183 2.465964
H -1.64907978 -1.1159405 2.29452344

-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


