%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
C 1.1392679 -0.20784095 0.00105608
N 1.73984066 -1.41635122 0.00101438
C 3.12041903 -1.30973352 0.00334318
C 3.39476478 0.02564562 0.00480981
N 2.16645724 0.66836334 0.00349067
H 3.77472546 -2.16750419 0.00350347
H 4.33366186 0.55714872 0.00653474
H 1.19439473 -2.2718352 -0.00204347
H 2.02345147 1.67008288 0.00326187
Fe -0.94117806 0.10901436 -0.00040442
Cl -1.29753202 1.2213173 1.86226912
Cl -1.28164575 1.28488949 -1.82682849
Cl -1.58062228 -2.01838135 -0.03534761

-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


