%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 6
P -1.5697139 -0.00221634 -0.00015541
C -2.27696078 -1.56215367 -0.65764792
C -2.27850111 0.21136972 1.6781951
C -2.27011895 1.34875694 -1.02496104
H -1.92583199 -2.39805032 -0.0450383
H -1.92019785 -1.71141157 -1.68125791
H -3.37262708 -1.53517027 -0.64992743
H -3.37412553 0.21312509 1.64872537
H -1.92018008 1.15631676 2.09766752
H -1.92907769 -0.60427633 2.31847259
H -3.36591521 1.32991617 -1.01213604
H -1.91249381 1.23784311 -2.05310388
H -1.91424973 2.30846134 -0.63814555
Fe 0.89338031 0.00005656 0.00455189
Cl 1.23926234 -0.26779802 -2.15158903
Cl 1.2275174 2.00401526 0.84963051
Cl 1.23780166 -1.73164142 1.31718753

-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


