%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
O 1.467187 0.772171 0.105026
H 1.708192 1.277252 0.900658
H 1.810148 1.275808 -0.653219
Nb -0.772834 -0.13627 -0.039697
N 0.090582 -0.693992 -1.729259
N -1.545352 1.664858 -0.093592
N -2.445694 -1.156386 -0.146825
N -0.135984 -0.687696 1.749655
H 1.092357 -0.815635 -1.869714
H -0.42142 -1.121312 -2.499689
H -1.704502 2.210547 -0.94139
H -1.812523 2.215198 0.723471
H -3.38228 -0.761543 -0.207924
H -2.498187 -2.176386 -0.148985
H -0.743214 -1.113407 2.448474
H 0.839223 -0.8088 2.01885

-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


