%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
F 1.23509273 0.00025425 -0.01781678
W -0.8821463 0.00001426 0.0013801
C -0.92597333 -1.44432627 -1.4815908
C -0.92506152 1.48336893 -1.44261063
C -2.88559842 -0.00020719 0.01953138
C -0.8986096 -1.48328782 1.44595977
C -0.89941532 1.44430659 1.48494531
O -1.02701704 -2.25280104 -2.31095885
O -1.02511566 2.31367242 -2.25022675
O -4.06410039 -0.00031917 0.03021945
O -0.98389121 -2.31354292 2.25532007
O -0.98559693 2.25279323 2.31597774

-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


