%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
Br 1.81451342 0.00024316 -0.02173383
W -0.99009649 0.00002563 0.00276773
C -0.94726344 -1.4419018 -1.47847435
C -0.94657661 1.48095623 -1.43948467
C -2.97456063 0.0002149 0.0197676
C -0.92190394 -1.48079846 1.44414956
C -0.92195675 1.44175707 1.4832353
O -0.94061926 -2.2508915 -2.31005555
O -0.93929557 2.31162978 -2.24939183
O -4.15021371 -0.00075387 0.03089134
O -0.90091394 -2.31136556 2.25393554
O -0.90117908 2.25080968 2.31452318

-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


