%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
P 1.10101406 -0.07933777 0.02942233
C 1.91150851 0.35204219 1.62766117
C 1.96357988 -1.63960434 -0.43850489
C 1.79941984 1.15611538 -1.14833525
H 1.63626016 -0.39712246 2.37627825
H 1.56014067 1.32665783 1.97938346
H 3.00181366 0.38059476 1.52171865
H 3.04991827 -1.4975935 -0.46620863
H 1.62003819 -1.97931134 -1.4201603
H 1.71602733 -2.41505095 0.29289479
H 2.89465483 1.16128858 -1.1122854
H 1.42543366 2.15411982 -0.90080228
H 1.4747474 0.91994003 -2.16642708
Ru -1.27625996 -0.22660116 0.10795159
S -3.70772879 -0.36222861 0.29780736
S -1.51435622 1.9088375 0.7473655
S -1.06041126 -1.82854233 1.63763346
S -1.44177895 -0.77927895 -2.06306413
H -4.00819788 -1.10677048 -0.79201478
H -0.2514731 2.3858155 0.92383571
H -2.37086548 -2.10829899 1.88422894
H -0.16876174 -0.84456578 -2.53773605

-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


