%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
O 1.86959826 -0.0024915 -0.00004164
C 3.29640425 -0.00203729 -0.00834814
H 3.6584689 -0.04631466 -1.04047204
H 3.6676196 0.90990607 0.47031057
H 3.6689657 -0.87174898 0.54263897
Y -0.09912751 0.00039134 0.00196355
O -2.56727507 0.00300868 0.00190772
O -0.19246045 2.27222103 -0.72356254
O -0.58357868 0.74335338 2.25533606
O -0.58475283 -0.73209337 -2.25456594
O -0.1980249 -2.27018841 0.72823861
H -3.15428774 0.25195083 0.73969164
H -3.15484562 -0.24886911 -0.73441206
H -0.9301606 2.88038836 -0.91688491
H 0.629322 2.77237089 -0.89357913
H -0.4992342 1.66404267 2.56806381
H -0.50497671 0.19223335 3.05699839
H -0.53535784 -0.1714675 -3.05197271
H -0.47267529 -1.64663916 -2.57690414
H 0.61953083 -2.77903378 0.89252085
H -0.94058108 -2.87202984 0.92290408

-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


