%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 1.37666695 0.05843603 -0.00000002
C 2.14375588 1.24415455 -0.00000002
C 3.54591638 1.24693952 -0.00000002
C 4.22223355 0.02935912 -0.00000002
C 3.52343766 -1.17539574 -0.00000002
C 2.12256263 -1.14067917 -0.00000002
H 1.64370557 2.20904267 -0.00000002
H 4.10171928 2.18131775 -0.00000002
Cl 6.00315882 0.0126968 -0.00000002
H 4.05985981 -2.12088225 -0.00000002
H 1.59734186 -2.09371197 -0.00000002
Ni -0.63470442 0.03116016 -0.00000002
P -1.47980228 1.92116031 -0.00000002
P -1.06589565 -1.00134386 1.75382662
P -1.06589565 -1.00134386 -1.75382665
F -0.57086801 3.27478828 -0.00000002
F -2.44961985 2.42554048 -1.20464803
F -2.44961985 2.42554048 1.20464799
F -0.30558983 -2.40557212 2.04052077
F -0.70630429 -0.32770944 3.18306021
F -2.53105032 -1.54215303 2.22158575
F -0.30558983 -2.40557212 -2.0405208
F -2.53105032 -1.54215303 -2.22158579
F -0.70630429 -0.32770944 -3.18306025

-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


