%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:

0 1
N 3.17041798 -0.03866138 -0.01782572
C 1.934052 -0.59019134 -0.01173601
N 1.01445931 0.36609657 -0.03152433
C 1.68754362 1.57547661 -0.05088442
C 3.03519277 1.33654691 -0.04262776
H 1.73800679 -1.65140278 0.00645627
H 4.04119431 -0.55227944 -0.00631757
H 1.15423388 2.51316775 -0.06918596
H 3.88533759 2.00077398 -0.0517446
Au -1.07045435 0.07645106 -0.03119691
C -3.01739446 -0.20088628 -0.03068311
N -4.17377714 -0.36891875 -0.02967184

-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


