%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 0.01142512 2.14066161 -0.000492
H 0.48174388 2.51668221 -0.82579933
H 0.50706888 2.51337363 0.81138566
H -0.91570308 2.56756569 0.01471909
Pd -0.00618811 -0.0914258 -0.00481864
P -2.30759796 -0.45237903 0.0295938
P 2.29935935 -0.43817719 -0.04074524
H -0.00501592 -1.64054426 -0.00807688
H -3.18600238 0.65237915 0.04551159
H -2.84552735 -1.18266951 -1.04620437
H -2.81240732 -1.18751891 1.11806415
H 3.17236552 0.67074706 -0.05239187
H 2.84113916 -1.17007298 1.0320422
H 2.80808722 -1.16677367 -1.13179715

-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


