%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 -1.88594042 -0.00665295 0.00027827
C -2.36764404 -1.00571878 1.00224581
C -2.38117267 1.3565453 0.36251155
C -2.37104059 -0.37834041 -1.36361808
H -3.46451109 -1.02516043 1.01828611
H -2.00060416 -0.73431447 1.99564551
H -1.99704983 -1.99940887 0.73675302
H -3.47819904 1.36991177 0.36827853
H -2.01926111 2.08496839 -0.36803071
H -2.01612969 1.62708544 1.35685164
H -3.46795335 -0.3887793 -1.38439665
H -1.99946526 -1.37238617 -1.6264693
H -2.00716735 0.35015527 -2.09323082
Zr 0.42816623 0.00529697 0.00002111
O 0.86357682 1.33522684 -1.31738862
O 0.87887329 -1.79688496 -0.49252716
O 0.86480361 0.48302157 1.80989743
C 1.43435334 2.25561504 -2.23599699
C 1.4579308 -3.04859912 -0.83107452
C 1.4368301 0.82141536 3.06477985
H 0.63219215 2.827753 -2.71413436
H 2.10113327 2.94216296 -1.70421501
H 1.99826807 1.7120139 -3.00105924
H 2.01869913 -3.43930915 0.02433415
H 0.66081268 -3.75191609 -1.09463512
H 2.12919365 -2.92510049 -1.68722982
H 1.97908222 1.76869927 2.97985735
H 0.63718047 0.92574695 3.8055944
H 2.12361579 0.03022875 3.38242879

-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


