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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
C 1.169581 0.000031 0.000619
C 1.932089 1.19164 0.006611
C 3.332895 1.202612 0.002021
C 4.048148 0.000093 -0.00902
C 3.332885 -1.202454 -0.015266
C 1.932079 -1.191543 -0.010444
H 1.415748 2.151263 0.015266
H 3.866123 2.153709 0.007091
H 5.137179 0.000115 -0.012674
H 3.866105 -2.15353 -0.02389
H 1.415731 -2.151189 -0.015593
W -1.155063 -0.000039 0.008225
C -1.070379 -1.440726 -1.464129
C -1.072457 1.47084 -1.434081
C -3.185713 0.000095 0.015192
C -1.06277 -1.470882 1.449966
C -1.060473 1.440684 1.479905
O -1.004152 -2.257908 -2.289254
O -1.008245 2.304968 -2.242257
O -4.358956 -0.000431 0.018809
O -0.994215 -2.304836 2.257964
O -0.989361 2.257415 2.305069

-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


