%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
S 1.93154067 -0.14247241 0.00000035
C 2.19473616 -1.81015605 0.00000019
N 2.4139348 -2.9645118 0.0000001
Ni -0.40228072 0.00585804 0.00000003
P -0.85729856 2.03514272 0.00000019
P -1.07358178 -0.96770486 1.74052415
P -1.07358128 -0.96770446 -1.74052451
F 0.30959249 3.15714695 0.00000049
F -1.71560464 2.70665345 -1.19969621
F -1.71560498 2.70665318 1.1996965
F -0.14747775 -1.05677496 3.05669656
F -2.39838454 -0.44101523 2.51414653
F -1.50335285 -2.52266551 1.72342964
F -0.14747687 -1.05677427 -3.05669667
F -1.50335236 -2.52266512 -1.72343047
F -2.39838382 -0.44101466 -2.51414715

-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


