%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
C 1.20642651 0.00166998 0.51913026
C 1.91717422 1.19545657 0.26456976
C 3.23625456 1.21143432 -0.20801858
C 3.88283434 -0.00117521 -0.43988556
C 3.23386665 -1.21240821 -0.20749439
C 1.91482046 -1.19362637 0.26508624
H 1.43918409 2.15873484 0.4360719
H 3.75368628 2.14888561 -0.3932441
Cl 5.54942552 -0.00294604 -1.03725125
H 3.74944825 -2.15095717 -0.39231972
H 1.43492971 -2.15588676 0.43699391
Ag -0.76469508 0.00373533 1.22453339
C -2.76305595 0.00582922 1.93968677
N -3.56493624 -1.05280701 2.22781881
C -4.82281229 -0.67167845 2.67730878
C -4.82198978 0.68774428 2.67554458
N -3.56363191 1.06618089 2.22513218
H -5.58813958 -1.38066734 2.95242473
H -5.58645535 1.39836993 2.94882793
H -3.25320692 -2.00749674 2.11674283
H -3.2507274 2.0202007 2.1116314

-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


