%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
O 1.07705558 0.07120274 0.20177278
C 1.88816023 1.22286645 0.20515334
C 3.1810297 0.8455457 0.1353395
C 3.21469783 -0.59788402 0.08553797
C 1.94091556 -1.03891936 0.12706396
H 1.36034008 2.16222597 0.27410212
H 4.03295161 1.51154414 0.12595714
H 4.09669191 -1.22125968 0.03166032
H 1.45754555 -2.00436599 0.13029162
Zr -1.187966 0.02394061 0.05610522
O -1.74707218 1.59110676 1.00154884
O -1.67342815 -1.62746555 0.89252931
O -1.66148762 0.07569524 -1.79287161
C -2.41404009 2.66219996 1.65805228
C -2.28949206 -2.77010236 1.47384535
C -2.21934361 0.10709415 -3.10018233
H -1.67292107 3.26631945 2.19090309
H -2.92946831 3.28129689 0.91710905
H -3.136951 2.25897726 2.37404565
H -2.77043091 -3.36464635 0.69080142
H -1.52177818 -3.37020036 1.97248506
H -3.03462731 -2.4498366 2.20872167
H -2.85431854 0.99242855 -3.2050766
H -1.40547995 0.15088434 -3.83064274
H -2.8125872 -0.79768137 -3.26588223

-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


