%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
N 3.23561958 -0.04009729 -0.02704441
C 2.00415788 -0.58715505 -0.02076106
N 1.08925362 0.38207339 -0.02678724
C 1.77069364 1.59110059 -0.03692356
C 3.1136087 1.33549524 -0.03713961
H 1.80562558 -1.64811685 -0.01225451
H 4.10564447 -0.55896681 -0.02443682
H 1.2515235 2.5368104 -0.04302793
H 3.96960192 1.99261681 -0.04346236
Au -0.98761557 0.12967073 -0.02258174
P -3.26383644 -0.13447132 -0.01860522
H -3.72932218 -1.46050046 -0.03444076
H -3.94945151 0.40508925 1.08337158
H -3.95510748 0.43311993 -1.10284829

-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


