%mem=3200MB
%nprocshared=4
#p opt b3lyp/genecp 5d 7f empiricaldispersion=gd3
scf=(xqc,maxcyc=1000,conver=8,nosym)

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
 P                 -0.18540131   -0.01802017    0.08344071
 C                 -0.88021886   -1.62721146   -0.40659190
 C                 -0.54254040   -2.78356398    0.30946959
 C                 -1.75290683   -1.70993623   -1.49997851
 C                 -1.07755246   -4.02264078   -0.06785353
 H                  0.12377588   -2.72040172    1.14429481
 C                 -2.28791917   -2.94901297   -1.87730141
 H                 -2.01073163   -0.82703545   -2.04670751
 C                 -1.95024215   -4.10536522   -1.16123879
 H                 -0.81973044   -4.90554102    0.47887764
 H                 -2.95423839   -3.01217467   -2.71212433
 H                 -2.35873861   -5.05142730   -1.44933112
 C                  0.11954137   -0.00993461    1.87769393
 C                  1.35746853   -0.43323477    2.37996406
 C                 -0.88357992    0.41959143    2.75699877
 C                  1.59227578   -0.42700515    3.76153878
 H                  2.12337390   -0.76118744    1.70859530
 C                 -0.64877305    0.42582004    4.13857356
 H                 -1.82876570    0.74278799    2.37350454
 C                  0.58915538    0.00252334    4.64084345
 H                  2.53746179   -0.75020108    4.14503296
 H                 -1.41467842    0.75377273    4.80994232
 H                  0.76843694    0.00728254    5.69570623
 C                  1.38153661    0.26042084   -0.79949538
 C                  2.18173467   -0.82961498   -1.16749937
 C                  1.78788076    1.56485625   -1.11135220
 C                  3.38827653   -0.61521544   -1.84736078
 H                  1.87148072   -1.82558050   -0.92939191
 C                  2.99442267    1.77925579   -1.79121351
 H                  1.17691187    2.39712280   -0.83037284
 C                  3.79462086    0.68921999   -2.15921726
 H                  3.99924417   -1.44748215   -2.12834240
 H                  3.30467597    2.77522124   -2.02932215
 H                  4.71584263    0.85291883   -2.67830601

-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






