%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:

-2 1
Si 1.09397017 0.02017886 0.01904564
C 1.8657622 -0.02337343 1.78818818
C 1.90433691 -1.50186655 -0.84751585
C 1.97010571 1.5287167 -0.81347235
H 1.51044642 -0.91105132 2.32862506
H 1.55026663 0.85561138 2.36530211
H 2.96904956 -0.05010573 1.75207914
H 3.00533669 -1.48002207 -0.76762008
H 1.62540844 -1.53006761 -1.90898103
H 1.53594509 -2.42913693 -0.38869388
H 3.06954713 1.44942386 -0.74661587
H 1.65590161 2.46597349 -0.33508358
H 1.68734644 1.59793933 -1.87256865
Zr -1.73384521 0.01490306 -0.02997933
Cl -4.3159953 -0.15209528 -0.02814817
Cl -1.65287382 2.28210228 -1.12180891
Cl -1.62861093 1.13903703 2.22449322
Cl -1.50596664 -1.05434952 -2.30474837
Cl -1.44509791 -2.24148857 1.07692411

-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


