%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
C 0.02166201 0.12859525 2.30852826
N 0.03470822 0.20338573 3.47879924
Ni 0.0021087 0.00892872 0.37652884
P 0.00191971 -2.00102246 -0.18766787
P 1.73636179 0.98354441 -0.27377048
P -1.74531236 0.97794455 -0.24448669
F -0.13229769 -3.19176793 0.89532832
F -1.12493921 -2.59416189 -1.19680711
F 1.26885236 -2.65075077 -0.96899359
F 1.98802599 2.53663501 0.09504447
F 3.18879571 0.45736012 0.20084729
F 2.13729463 1.13482497 -1.84149974
F -2.00760911 2.52444167 0.14489528
F -2.16345137 1.14330889 -1.80623408
F -3.18932035 0.43364573 0.23828286

-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


