%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
O 1.1075041 0.12065236 0.11529873
C 1.94299821 1.19660098 0.34235427
C 3.23396663 0.78286745 0.29868825
C 3.21097492 -0.631618 0.02931339
C 1.90732175 -0.99028741 -0.07410753
H 1.45321746 2.14184445 0.50870498
H 4.10554614 1.40656098 0.44078256
H 4.06186933 -1.2905617 -0.07285727
H 1.37619698 -1.90904288 -0.26300211
Fe -1.05886495 0.04785519 0.04333745
C -2.82854337 -0.09997415 -0.03212178
C -1.00094726 -1.1061593 1.45726109
C -0.91674356 -0.51046603 -1.68937592
C -1.18919609 1.82966405 0.37714976
O -3.97600741 -0.19943372 -0.08175201
O -0.97023094 -1.83109172 2.35592797
O -0.83266838 -0.85732942 -2.78787459
O -1.29058896 2.96210227 0.58879912

-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


