%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:

3 1
P 1.58259639 0.00084817 0.04303934
C 2.16002097 0.19903689 1.78614993
C 2.37638795 -1.55391141 -0.54472454
C 2.40361099 1.35974313 -0.89129962
H 1.8299112 -0.64053728 2.40936939
H 1.82195187 1.15040502 2.21331584
H 3.25669405 0.20437074 1.80287235
H 3.46016432 -1.47818828 -0.39707717
H 2.1879519 -1.71264101 -1.6115783
H 2.01079279 -2.41889205 0.01784639
H 3.48710581 1.29629974 -0.7348642
H 2.0612274 2.33951006 -0.54335718
H 2.20904183 1.27068329 -1.96528031
Y -1.32847372 0.00446522 -0.12223421
O -3.71026505 0.02032926 0.22233955
O -1.28612718 0.17339847 2.21675391
O -1.59412125 -2.335868 -0.01293494
O -1.58798477 2.33574375 -0.35219099
O -1.58032637 -0.16515203 -2.46407992
H -4.30670388 0.79787361 0.2370595
H -4.29984997 -0.75258544 0.34674854
H -2.04855675 0.2184205 2.83162199
H -0.48760857 0.21731538 2.78387569
H -1.56627928 -2.90322578 0.78623354
H -1.69392621 -2.95997335 -0.76254242
H -1.55734444 3.01449055 0.35477647
H -1.69214147 2.84274108 -1.18503863
H -0.8828545 -0.21276056 -3.15254781
H -2.42502964 -0.20396342 -2.96218962

-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


