%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 -1.07885219 -1.44191434 0.86371688
C -0.22447493 -2.81390055 -0.05250043
H 0.8112394 -2.93624201 0.28547091
H -0.75878964 -3.7579601 0.12534581
H -0.20999061 -2.62535637 -1.13238094
Ni 0.10289667 0.33857928 0.40299433
P 1.17186022 2.00131616 -0.00226225
H 0.63610182 3.16547997 -0.6671535
H 1.83693838 2.79981306 0.99996667
H 2.33483089 1.9561309 -0.84986422

-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


