%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 2.163321 0.144356 0.131559
O 3.288111 0.043164 0.096245
Nb -0.42179 0.026387 0.011303
N -2.37779 0.038696 -0.022239
N -0.052538 -1.648991 -0.93945
N -0.006188 1.621376 -1.082826
N -0.068632 -0.11622 1.952632
H -2.974886 -0.67303 -0.441315
H -2.952798 0.777322 0.388467
H 0.125324 -1.726535 -1.941985
H 0.094824 -2.555157 -0.492366
H -0.716508 2.053138 -1.674584
H 0.82975 2.20201 -1.083244
H 0.755893 0.163695 2.479706
H -0.804429 -0.395641 2.602038

-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


