%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
Si 1.26968178 -0.00692835 0.03627679
C 1.75400441 0.0001009 1.85669477
C 1.8171451 -1.57278777 -0.85652685
C 1.79188783 1.5639727 -0.86286282
H 1.39580286 -0.89098633 2.38410227
H 1.38247578 0.88707775 2.38188688
H 2.85053503 0.00856423 1.92992568
H 2.91555823 -1.6082713 -0.86424771
H 1.47983275 -1.59580681 -1.89871707
H 1.46213226 -2.48089621 -0.35663987
H 2.88952907 1.61858425 -0.86751527
H 1.41945035 2.46825729 -0.36887488
H 1.45751341 1.57558486 -1.90625115
Zn -1.14681354 -0.02510856 -0.00881361
N -3.2727494 -0.04032968 -0.04888577
H -3.65665221 -0.98994591 -0.05291175
H -3.68189585 0.43330611 0.76195552
H -3.65060105 0.42769834 -0.87795314

-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


