%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:

1 1
P 1.94968463 0.09893098 -0.03778278
F 2.64242309 1.35052313 -0.72723518
F 2.67071072 -1.07665889 -0.81088267
F 2.747033 0.05869238 1.33488384
Nb -1.06675579 0.01026013 0.05879196
N -3.01433979 0.06685042 0.19208705
N -0.79391785 -1.62725339 -0.97943075
N -0.66935466 1.62200028 -1.01626433
N -0.52052074 -0.23009175 1.94431422
H -3.66473636 -0.61275794 -0.20033182
H -3.52766536 0.8047801 0.67943117
H -0.68878252 -1.66586672 -1.9944803
H -0.617607 -2.55062421 -0.58047162
H -1.41703727 2.09455034 -1.52669977
H 0.17968298 2.18055369 -1.08628603
H 0.35582288 -0.01004437 2.41479559
H -1.20735005 -0.51458371 2.64446484

-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


