%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
C -0.56906388 -0.05104735 -0.03454775
C -1.21194793 1.22207531 0.03263659
C -2.58957223 1.36847933 0.09742104
C -3.42060477 0.22630675 0.09255438
C -2.83369668 -1.05309703 0.00905155
C -1.44413655 -1.16646553 -0.04990581
H -0.62451644 2.14490374 0.01413696
H -3.06052234 2.34584995 0.1465881
O -4.73427761 0.46672092 0.16316577
H -3.44987418 -1.94504367 -0.01223994
H -1.04370963 -2.17970557 -0.13792448
C -5.67221271 -0.62398885 0.1600319
H -5.50914471 -1.27653218 1.0251006
H -6.65422781 -0.15770955 0.22934808
H -5.59748745 -1.19479371 -0.77233738
Y 1.69701887 -0.03685213 -0.19922612
O 3.92774143 -0.50066407 0.81462461
O 1.57017733 1.46478408 1.6477242
O 2.2104016 1.97280581 -1.39762946
O 1.48641753 -2.11774123 0.95371367
O 1.47240649 -0.92359298 -2.39435796
H 4.08458573 -0.97871005 1.6501524
H 4.81104768 -0.22981632 0.501035
H 2.19946848 1.8493082 2.28483566
H 0.66913167 1.63499778 1.98812772
H 2.3030591 2.86828187 -1.02230049
H 2.14602826 2.09188979 -2.36384585
H 0.59405329 -2.29569557 1.3114259
H 1.98681908 -2.95190211 1.00913964
H 0.54042259 -1.04604703 -2.66557556
H 2.02736179 -1.31964161 -3.09204298

-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


