%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
N -1.89469182 0.00430632 0.00165073
C -3.07568531 0.00651013 0.00211636
S -4.71602659 0.00990782 0.0024495
Ni 0.04225949 -0.00088624 0.00016055
P 0.67257442 -1.9472941 0.48591316
P 0.67979507 1.39273326 1.44002592
P 0.67802659 0.54959622 -1.92709593
F -0.39556205 -3.11870677 0.78158298
F 1.5859361 -2.81091368 -0.53473806
F 1.58954576 -2.22743279 1.7908565
F -0.38370685 2.22070115 2.3253997
F 1.61600197 0.94518234 2.68306594
F 1.57819926 2.67313327 1.02158498
F -0.38666742 0.86168141 -3.09744615
F 1.57656828 1.87564573 -2.1642005
F 1.61247612 -0.43276206 -2.81228967

-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


