#
#Single Point
#
! wb97x-d3bj def2-tzvppd def2/J tightscf defgrid3
%pal nprocs 4 end
%maxcore 8000
%scf guess moread
moinp "oldSP_ts5.gbw" end

* xyz 1 1
  C          -0.11609103262374     -4.22217726181607      0.05569478176910
  C           1.11992410121428     -3.71244621249612     -0.35367061116363
  C           1.30223065915719     -2.35009933200092     -0.41832451938890
  C           0.26397860738556     -1.46702178649058     -0.08746407397248
  C          -0.96366544604009     -1.99006883630264      0.33356147501759
  C          -1.15629699616674     -3.35331232052768      0.40572112029161
  H           1.91432114469263     -4.40291112775129     -0.60754451142933
  H           2.26359312891969     -1.95716722652509     -0.73363621119109
  H          -1.77265860728317     -1.33525751399492      0.63781514365450
  H          -2.10537172755295     -3.75253578631083      0.74749854523093
  C           0.51747322114544     -0.03305607989946     -0.18751205949092
  H           1.55786912602763      0.28367558418539     -0.16206412103164
  H           0.11982407705762      0.43341390791566     -1.29819651576101
  H          -1.48889565576516      0.67291205717263     -0.25926167908828
  C          -0.20736076222318      2.41261147457719     -0.04795019128006
  C          -1.25072171731587      3.28547197190200     -0.38325375192152
  C           1.01536954116885      2.92710376398683      0.40624493447992
  C          -1.06783777592012      4.65386664756921     -0.28906164838430
  H          -2.20104094676359      2.88547971154797     -0.72166193875778
  C           1.19074965367195      4.29416021243017      0.50072385080609
  H           1.81710919898250      2.26477336030091      0.71157362775991
  C           0.15271138139495      5.15515456491130      0.14888523877460
  H          -1.87306505215440      5.32908964153856     -0.55135510153259
  H           2.13056533497063      4.69571499347142      0.85967385946021
  H           0.29576189839277      6.22677321602483      0.22889164538470
  C          -0.45157705760046      0.98791067426850     -0.16577496577635
  O          -0.23787271658857     -5.55826678611019      0.10596117279876
  H          -1.11885701018363     -5.81441180157672      0.40326039474197
*

