%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
C -0.01254938 -0.039996 -0.02055234
C 0.71220479 -0.41830957 -1.17200176
C 2.10635219 -0.43137413 -1.20745804
C 2.80817541 -0.05695651 -0.05670815
C 2.14061849 0.31991097 1.11346666
C 0.74596077 0.32178376 1.1143496
H 0.17074355 -0.72096894 -2.06588675
H 2.65081746 -0.7241968 -2.09811762
N 4.27063444 -0.06436472 -0.07590275
H 2.7112024 0.59973489 1.99187115
H 0.23121813 0.60492149 2.03014785
O 4.84529325 -0.40235265 -1.11944376
O 4.8758783 0.2681558 0.95198657
Al -2.00948641 0.01671337 -0.00942946
Cl -2.6996264 -0.3768369 2.02386297
Cl -2.68648863 1.99429443 -0.63957279
Cl -2.75028413 -1.4874952 -1.40729513

-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


