#
#Constrained Opt
#
! opt wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 4000
%geom constraints
{ A 0 3 9 C }
{ A 3 9 24 108.5 C }
end end

* xyz 1 1
  C           0.01339563961078     -2.76368660132409      0.85309355624293
  C           0.04867057609589     -2.79471679772158     -0.57705760774870
  C           0.31208258411599     -1.62611828513530     -1.27657402360810
  C           0.56758531726213     -0.42210238331487     -0.59147572069994
  C           0.50764536356797     -0.39024298319777      0.79755019440366
  C           0.24417302535839     -1.56236947516637      1.51670324722385
  H           0.35507807605046     -1.64412434589146     -2.36652630650404
  H           0.68736371748376      0.53924523242983      1.34510202176239
  H           0.22171928557666     -1.52503007781173      2.60585500143506
  C           0.86739109103305      0.84464797322625     -1.37295899236703
  H           1.85196809792026      1.25841118498614     -1.11551422242489
  H           0.89219348798701      0.59912335928142     -2.44791026819674
  H          -1.20363289276370      1.47347250775773     -1.54365828489098
  C          -0.19606438119702      3.01259808863640     -0.46836072387024
  C          -1.40777975399803      3.75667294400167     -0.34838654550317
  C           1.00191844080649      3.54027979415390      0.09983196832978
  C          -1.41782787620659      4.97495166358185      0.30151930870924
  H          -2.32755185408089      3.35103677332427     -0.77817304385427
  C           0.97901743743161      4.75736660018615      0.74889035875914
  H           1.93687763999093      2.98194976403180      0.02590204520814
  C          -0.22622801156687      5.47025266460682      0.84685644131119
  H          -2.34263679879157      5.54730126682543      0.39173284193680
  H           1.89183902582523      5.16726211318490      1.18480290709608
  H          -0.23485410314420      6.43405692173965      1.36313642407171
  C          -0.22741958122509      1.79475371020244     -1.15644008718721
  O          -0.24215096338483     -3.92998009265428      1.43824004411950
  C          -0.28026838200007     -4.00904353541690      2.84539002085888
  H           0.68851306968654     -3.72429302908416      3.28838895343361
  H          -1.07756514814607     -3.37104210906489      3.26166112885411
  H          -0.49402348940399     -5.05526582247431      3.08982714040969
  O          -0.17274311924956     -3.98890234059040     -1.12544617385220
  C          -0.14857029993211     -4.12287892821730     -2.52651273105775
  H          -0.92878996701314     -3.50594217995297     -3.00398060139060
  H           0.83804242407811     -3.85219742295384     -2.93918729430495
  H          -0.34813635777752     -5.17852760218441     -2.74095401670495
*

