#
#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          -0.02446092509908     -2.95735109013192     -0.58895663843454
  C          -0.04637233352429     -2.55942511923381      0.80326187079404
  C           0.33119024189304     -1.28416196524493      1.12561697708432
  C           0.74979883852658     -0.34506148577106      0.11255780317249
  C           0.75923866163335     -0.77291150525886     -1.25477036269036
  C           0.38303517994659     -2.04493016129061     -1.59486327717178
  H           0.32167839185644     -0.95263116793731      2.16490818492058
  H           1.06909305246799     -0.08176373884521     -2.03992325028389
  H           0.39600401640792     -2.35713490821530     -2.63876518403531
  C           1.12669797143140      0.92634250385565      0.48327123131472
  H           1.07824186613548      1.16085162034280      1.55473626560703
  H           2.50570830783513      2.43446843703062      0.00144433573920
  H           1.68315874516886      1.77628185246331     -1.42373712846466
  C           0.49798194108514      3.16770438669762     -0.24326665841506
  C          -0.76262771983490      3.02142101308130     -0.83144354636688
  C           0.78988954588575      4.33006066948929      0.47696936414001
  C          -1.71119513856415      4.03556711037900     -0.71703831431025
  H          -1.00580302053883      2.11492900787346     -1.39495361476180
  C          -0.16017092699755      5.34201254057511      0.59305613967321
  H           1.77360939988655      4.45451047586286      0.93861901531393
  C          -1.41072992550475      5.19649620005752     -0.00470346485380
  H          -2.68983843195380      3.92020122349056     -1.18830657690382
  H           0.08057122724175      6.25083919449295      1.14894882608824
  H          -2.15537992956110      5.99059467128578      0.08486300580714
  C           1.53838740014897      2.06184530939685     -0.37330321083364
  O          -0.39911289267123     -4.17680521712661     -0.81615986356791
  C          -0.43734574813594     -4.72513362566129     -2.13401506775674
  H          -1.12759914726694     -4.15071134852728     -2.76841541390816
  H           0.57131213832003     -4.74122727626580     -2.57129988239253
  H          -0.80683106696955     -5.74831962335261     -2.01777031026945
  O          -0.44737161719183     -3.50941956633770      1.63820097683305
  C          -0.50949265994725     -3.22555766354498      3.02205237606697
  H           0.48433018456500     -2.95664120026232      3.41626449416018
  H          -1.22635049334773     -2.41340492435886      3.22742021438921
  H          -0.85571731332705     -4.14312838900824      3.50883780431624
*

