%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
C 1.24013138 0.00012605 -0.0121883
N 2.413362 -0.00056831 -0.0211056
W -0.9883974 0.00015294 0.00434756
C -0.95721468 -1.44290642 -1.47798997
C -0.95807414 1.48211807 -1.43890774
C -3.01767767 0.00010573 0.01923983
C -0.93617788 -1.48197313 1.44692402
C -0.93544404 1.44344506 1.48577778
O -0.95647079 -2.25265264 -2.30920289
O -0.9582359 2.31343379 -2.24856685
O -4.18884503 -0.0007178 0.0286015
O -0.92377652 -2.31363467 2.25611946
O -0.92238522 2.2529966 2.31708121

-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


