%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 6
B 1.08492712 0.15722646 -0.15307065
O 1.9164537 0.0941491 0.9260874
C 3.27386283 0.29916049 0.44217882
C 3.1460466 0.29362412 -1.10131833
O 1.71260311 0.31589123 -1.35344498
H 3.90166822 -0.50877568 0.82619863
H 3.63207621 1.25505506 0.83647709
H 3.59223798 1.17188374 -1.5745454
H 3.55534281 -0.61201952 -1.55936384
Fe -1.08177797 0.01476096 0.02699036
Cl -2.15839701 1.89512665 0.26585385
Cl -1.92642459 -1.99346919 -0.04714428

-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


