%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
N 1.063936 0.00438146 0.01608182
C 1.74562163 -1.15874147 0.15667377
C 3.13457742 -1.20586805 0.15091244
C 3.84963323 -0.01512232 -0.00308779
C 3.14906579 1.18620426 -0.14426304
C 1.75997619 1.15788895 -0.12937496
H 1.1483569 -2.05717945 0.28054558
H 3.64025662 -2.15864996 0.2668251
H 4.93560214 -0.0225479 -0.01042021
H 3.66630123 2.13242953 -0.26269769
H 1.17723366 2.06930845 -0.22956654
Zr -1.23153916 0.00799847 -0.00211479
O -1.71626509 1.57105519 1.00291702
O -1.67653827 -1.6711609 0.82206235
O -1.74716839 0.11731879 -1.84593747
C -2.31915901 2.64138452 1.71350612
C -2.2814729 -2.81551427 1.40468735
C -2.34116678 0.18575787 -3.13249371
H -1.53584557 3.23628663 2.19510153
H -2.88298969 3.27379981 1.01972312
H -2.99261677 2.24318721 2.47957533
H -2.83584675 -3.36997736 0.64028038
H -1.50034982 -3.45787235 1.82536978
H -2.96329254 -2.50710432 2.20402149
H -2.99478053 1.06249961 -3.19062583
H -1.55125337 0.27037025 -3.88617129
H -2.92489817 -0.721997 -3.31794615

-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


