%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:

3 1
O 1.35301579 -0.01535996 -0.00709083
H 1.95875877 0.75115903 -0.11135303
H 1.94685684 -0.79150914 0.09451948
Y -0.99202962 0.00351675 -0.00161462
O -3.33708678 0.02215487 0.00423409
O -0.98490285 0.31352232 2.32287549
O -1.01058372 -2.32092639 0.30846268
O -0.97389428 2.32790052 -0.31198993
O -1.00040415 -0.30611799 -2.3261604
H -3.93105659 0.79820291 -0.09738869
H -3.94270739 -0.7444262 0.10873406
H -1.76122922 0.39946254 2.91894313
H -0.20493411 0.38656545 2.91589765
H -1.01278577 -2.81260768 1.15911286
H -1.01801677 -3.01835552 -0.38356477
H -0.96674668 3.0254442 0.3799247
H -0.97168294 2.819439 -1.16272294
H -0.22450196 -0.3919769 -2.92279495
H -1.78079419 -0.37931986 -2.91860465

-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


