%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
N -3.42419969 0.86675221 -0.00041694
C -2.11436322 1.22088736 -0.00064847
N -1.34894873 0.140408 0.0000874
C -2.2010305 -0.94905696 0.00081347
C -3.49880342 -0.51261058 0.00051281
H -1.76536177 2.24196023 -0.00133189
H -4.20520189 1.50812515 -0.00085332
H -1.81084243 -1.95476479 0.00149574
H -4.4390391 -1.04188459 0.0008623
Fe 0.71746287 0.00940248 0.00021516
C 2.49487964 -0.17641181 0.00038123
C 0.86626335 1.80716156 -0.00118715
C 0.59339685 -0.86176956 -1.58785326
C 0.59333045 -0.85933425 1.58961838
O 3.64245377 -0.29965496 0.00053314
O 0.9332843 2.96565895 -0.00202114
O 0.49341329 -1.40742346 -2.60403809
O 0.49331419 -1.40337656 2.60666326

-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


