%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
C 1.071189 -0.285263 0.002414
N 1.761234 -1.41488 0.274935
C 3.130458 -1.231284 0.178691
C 3.308599 0.075831 -0.170688
N 2.038448 0.618796 -0.268751
H 3.844205 -2.020121 0.361029
H 4.207502 0.645118 -0.35185
H 1.261242 -2.265738 0.515606
H 1.784332 1.572285 -0.510022
Zr -1.319671 0.040352 0.000501
Cl -3.748515 0.372949 -0.002227
Cl -0.613606 2.382275 -0.63877
Cl -0.934573 0.626758 2.390421
Cl -1.10136 -0.62896 -2.388741
Cl -1.26708 -2.404716 0.640384

-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


