%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:

-2 5
B 1.24216242 0.2391616 -0.11405547
O 2.18925138 0.31635993 0.94244531
C 3.50865449 0.47701777 0.4173839
C 3.37123959 0.11545737 -1.07104919
O 1.971519 0.22522099 -1.33222537
H 4.20727721 -0.17792321 0.95854823
H 3.83749753 1.52128172 0.55701022
H 3.92882052 0.79385625 -1.73370067
H 3.70474367 -0.9164291 -1.27372298
Fe -0.9414587 0.04848305 0.03575221
Cl -1.68814559 0.59542298 2.27554634
Cl -2.11192656 1.42921752 -1.60848184
Cl -1.52223367 -2.28397839 -0.51804666

-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


