#
#Constrained Opt
#
! opt wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 4000
%geom constraints
{ A 20 13 24 C }
{ A 13 24 9 108.5 C }
end end

* xyz 1 1
  C          -0.06465716090851     -3.78481200240800     -0.93552485696971
  C          -0.63853354974750     -3.50564227239334      0.31806289237330
  C          -0.36703381542931     -2.27593858320780      0.90735884431366
  C           0.47626524938896     -1.33260596942838      0.25504743904940
  C           1.04396058268939     -1.64427095629907     -1.01631470119723
  C           0.76339357473890     -2.86565771029500     -1.59300877839581
  H          -0.81060478758101     -2.04942965195533      1.87982977980731
  H           1.69022538200848     -0.93135218530023     -1.52948065743174
  H           1.18415279662739     -3.12858049020462     -2.56515494461715
  C           0.72156480646541     -0.11983789840610      0.90412872302889
  H           0.22557750110856      0.02558082821545      1.87356836627483
  H           2.19788689997014      1.31282552848180      1.24583804487677
  H           2.11889632630321      0.79205378039573     -0.45074127266382
  C           0.56137526643957      2.18967269794420      0.16485499436812
  C          -0.32395360034455      2.13780544580274     -0.91737059607808
  C           0.55814587495791      3.30244434054313      1.01291840203576
  C          -1.18356723206170      3.20637244706073     -1.16489836592999
  H          -0.33718446835448      1.26744561248395     -1.58105801521838
  C          -0.30194267409118      4.36746405928431      0.76222337302494
  H           1.24476669503357      3.34784641041572      1.86280038044716
  C          -1.17356181564875      4.31988561524381     -0.32544811257107
  H          -1.86431191950585      3.16875188033433     -2.01810614274673
  H          -0.28775684597888      5.24216894561711      1.41605510166795
  H          -1.84838886543113      5.15597544362479     -0.52168154856229
  C           1.51050938939158      1.02429423078381      0.43308583815943
  H          -0.26951812836341     -4.74882973758765     -1.41255051733758
  O          -1.43129341175220     -4.35167175954258      0.97597151307363
  H          -1.56378249992461     -5.17754843920349      0.49675356721841
*

