%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 1.22660578 -0.03108298 0.01626275
N 2.04839222 -1.09050491 0.20414412
C 3.37494055 -0.72802806 0.11491685
C 3.38739043 0.61670258 -0.13821123
N 2.068152 1.00960992 -0.19122726
H 4.18274337 -1.43369248 0.23887651
H 4.2081942 1.30443406 -0.2764287
H 1.71871962 -2.03054702 0.39417422
H 1.74883978 1.95829165 -0.35559057
Ti -0.88386239 0.01557031 -0.00129211
Cl -1.25564345 2.13236478 0.13390358
Cl -1.40439716 -1.18317837 1.70304735
Cl -1.39933395 -0.87864048 -1.88140851

-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


