%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:

0 1
C 1.01903495 0.00002527 0.01339071
C 1.75860555 1.18664873 -0.17768308
C 3.15708135 1.20360008 -0.19857369
C 3.8457377 0.00245624 -0.02174113
C 3.16406267 -1.19888568 0.17482219
C 1.76484482 -1.18472415 0.19096656
H 1.24079531 2.13631378 -0.3122879
H 3.70631278 2.12882609 -0.34670775
Cl 5.6084393 0.00439352 -0.04419174
H 3.71838112 -2.12248395 0.31404493
H 1.24942896 -2.13087085 0.35149117
Zr -1.24188341 -0.00523394 0.01515782
O -1.74842504 1.57436142 1.03304556
O -1.71670834 -1.70216496 0.84312612
O -1.7704437 0.11339828 -1.85267429
C -2.23681302 2.66675703 1.76354178
C -2.24156007 -2.86594305 1.42359674
C -2.22724541 0.19549285 -3.17513893
H -1.39970386 3.22320115 2.20602308
H -2.80282957 3.34343732 1.10867754
H -2.89652779 2.32401797 2.57241738
H -2.83876311 -3.42511588 0.69036381
H -1.42281683 -3.50897482 1.77354349
H -2.87966063 -2.61370001 2.28149144
H -2.84796929 1.09185848 -3.3111755
H -1.37251496 0.25162456 -3.86243535
H -2.82558249 -0.6901798 -3.42950723

-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


