%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
opt guess=always freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
 P                 -0.57420496   -1.51943461    0.00000000
 C                 -1.95240396   -2.44346761    0.82477600
 C                 -2.64045296   -1.98988361    1.96173400
 C                 -2.32350196   -3.67656461    0.25990700
 C                 -3.66850796   -2.75463961    2.52283300
 H                 -2.37486096   -1.03792061    2.41228100
 C                 -3.34072396   -4.44710161    0.82771800
 H                 -1.81059396   -4.03704661   -0.62965600
 C                 -4.01875696   -3.98597761    1.96125000
 H                 -4.19250296   -2.38791161    3.40231200
 H                 -3.60987996   -5.40085861    0.38044100
 H                 -4.81707596   -4.57955761    2.39964400
 C                 -0.68522196    0.13649939    0.82448500
 C                  0.04951004    0.50414539    1.96318900
 C                 -1.56552696    1.07538039    0.25812500
 C                 -0.09906096    1.77647739    2.52493200
 H                  0.73915404   -0.20303461    2.41498100
 C                 -1.72404196    2.34154739    0.82615400
 H                 -2.13279596    0.81217539   -0.63252400
 C                 -0.98821196    2.69661939    1.96184700
 H                  0.47885404    2.04588339    3.40582500
 H                 -2.41360096    3.05248639    0.37757500
 H                 -1.10329796    3.68455939    2.40066600
 C                  0.91545404   -2.25057461    0.82501900
 C                  0.86698004   -3.07000661    1.96436100
 C                  2.16849904   -1.95835661    0.25789200
 C                  2.04338404   -3.57718061    2.52588700
 H                 -0.08988396   -3.31425461    2.41671400
 C                  3.34454504   -2.45365861    0.82582400
 H                  2.22376904   -1.33655261   -0.63351300
 C                  3.28461004   -3.26754161    1.96217300
 H                  1.98797304   -4.21203661    3.40704800
 H                  4.30485804   -2.21229761    0.37672300
 H                  4.19789604   -3.66167761    2.40081100
 Zr                -0.57398777   -1.51984444   -2.49999996
 Cl                -0.57376493   -1.52024239   -4.93999981
 Cl                -2.32893866    0.17536877   -2.50042959
 Cl                 1.18095764   -3.21506294   -2.49956251
 Cl                -2.26920638   -3.27478986   -2.49986781
 Cl                 1.12122589    0.23510609   -2.50014035

-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


