%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
C 1.024498 0.057842 0.
C 1.766992 1.256211 0.
C 3.163779 1.217247 0.
C 3.83032 -0.012909 0.
C 3.103715 -1.209919 0.
C 1.708203 -1.176144 0.
H 1.257145 2.214896 0.
H 3.730675 2.144794 0.
H 4.917027 -0.040081 0.
H 3.623444 -2.164585 0.
H 1.156532 -2.114283 0.
Ti -0.98395 -0.017524 0.
Cl -1.685424 2.055731 0.
Cl -1.542971 -1.105639 1.815504
Cl -1.542971 -1.105639 -1.815504

-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


