%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 3
Br 1.40687402 -0.02334897 -0.04707216
Cr -1.11681886 -0.00841722 -0.00475208
O -3.25468157 0.06342087 0.02981497
O -1.03148659 0.51703791 2.08997566
O -1.06744682 -2.09438227 0.42023978
O -1.13248034 2.08267736 -0.37247406
O -1.10953832 -0.51707152 -2.09873567
H -3.78225752 0.87613052 -0.04923155
H -3.87206459 -0.68518692 -0.016435
H -1.55360136 0.05522863 2.76858454
H -0.09821041 0.4905716 2.37872292
H -0.12282491 -2.3274053 0.52708281
H -1.41314707 -2.70225516 -0.25637093
H -1.31234748 2.6122882 0.42497819
H -0.2257068 2.32878 -0.64368483
H -0.17928329 -0.55720907 -2.39537041
H -1.61000267 -0.0440907 -2.78585282

-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


