%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 3
S -1.58955092 -0.9457293 -0.35985407
C -2.97659783 0.10502707 0.27086291
H -2.83682199 1.15943176 0.00620449
H -3.90962556 -0.23844485 -0.18348689
H -3.08230453 0.01321337 1.3578031
Cr 0.46148412 0.11813714 -0.03572326
O 2.43396092 1.01066264 0.02511494
O -0.03306271 1.67047925 -1.39608768
O 1.33683091 -1.20248314 -1.50832717
O -0.13405691 1.4829953 1.46608123
O 0.92474598 -1.50823469 1.25995883
H 2.77131584 1.56113178 0.75175751
H 3.19517437 0.53809931 -0.35385925
H 0.65145217 2.07765408 -1.95479833
H -0.76114606 1.38192583 -1.97758391
H 0.68714268 -1.42714559 -2.20005804
H 1.54145039 -2.05029712 -1.07231113
H -0.3299326 2.36079259 1.09244234
H -0.93817983 1.21536276 1.94398245
H 0.03044041 -1.92162718 1.28795995
H 1.25257214 -1.447003 2.17356797

-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


