%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 -0.05795724 0.11698397 -0.00558625
C 1.24960075 0.62602398 0.13271881
C 1.48400946 2.00017498 0.13589275
C 0.39240051 2.85968223 -0.00121463
C -0.91476143 2.39364536 -0.14019936
C -1.13470257 1.01528821 -0.14167887
H 2.09807009 -0.04577694 0.23934652
H 2.48316332 2.40633167 0.24128613
N 0.63211171 4.32023306 0.00110116
H -1.73201184 3.09786562 -0.24387346
H -2.14898565 0.64470896 -0.24937377
O 1.79398745 4.70793474 0.12508748
O -0.34451589 5.05965294 -0.12106528
Ti -0.27820574 -1.90186384 0.00376987
Cl -2.41255365 -2.29018271 -0.22943796
Cl 0.5095911 -2.55660584 1.92862386
Cl 0.91454761 -2.6174824 -1.675397

-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


