%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
P 1.944187 0.154239 -0.017713
H 2.614461 1.395694 0.060699
H 2.532352 -0.332128 -1.203177
H 2.710928 -0.565491 0.923719
Nb -0.96321 -0.017915 0.042964
N -2.923415 0.092227 0.171752
N -0.76635 -1.734671 -0.883623
N -0.652506 1.55628 -1.130398
N -0.539359 -0.156464 1.97607
H -3.576574 -0.622647 -0.145432
H -3.439214 0.879542 0.569028
H -0.712752 -1.856819 -1.895662
H -0.630212 -2.633416 -0.419325
H -1.423112 1.940639 -1.67769
H 0.141416 2.189161 -1.186915
H 0.318894 0.064614 2.473751
H -1.278241 -0.353584 2.650854

-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


