%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=(pcm)

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
P 1.07708359 0.02194278 0.01585963
C 1.81234526 -0.03497922 1.7055547
C 1.86129992 -1.42642177 -0.81145865
C 1.91742969 1.46518758 -0.76616369
H 1.405416 -0.90838127 2.22472048
H 1.5020475 0.85599996 2.25861016
H 2.90759235 -0.09613503 1.66829542
H 2.95483126 -1.39707391 -0.72355666
H 1.56629791 -1.43608482 -1.86455548
H 1.47141968 -2.33695436 -0.34601894
H 3.01008272 1.38346861 -0.70369192
H 1.58119867 2.37992187 -0.26862388
H 1.60672824 1.52804792 -1.81352055
Zr -1.76180564 0.00971455 -0.03310178
Cl -4.18635031 -0.14970808 -0.02198811
Cl -1.48529746 2.22684299 -1.1268233
Cl -1.4696633 1.13713365 2.17242306
Cl -1.35321151 -1.0602529 -2.25116958
Cl -1.25641136 -2.18193953 1.07463049

-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


