%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:

0 1
S 1.1322587 -0.18269348 -1.04794224
C 2.08258774 -1.43609519 -0.26597901
C 3.15159701 -0.90536212 0.39631457
C 3.20798024 0.52925712 0.31967672
C 2.18102353 1.06854835 -0.3997785
H 1.80067004 -2.47387074 -0.38322637
H 3.88640886 -1.50740818 0.921083
H 3.98983074 1.12434689 0.7805101
H 1.9806864 2.1068241 -0.62792155
Ni -0.86332733 -0.06615707 -0.34029978
P -2.87701074 0.03984233 0.15477882
H -3.47086028 -0.95500153 0.97757666
H -3.38699331 1.15904597 0.86659683
H -3.8748676 0.02632987 -0.85673764

-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


