#
#Constrained Opt
#
! opt wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 4000
%geom constraints
{ A 19 12 23 C }
{ A 12 23 8 108.5 C }
end end

* xyz 1 1
  C           0.08981713840473     -2.00239846703840     -0.03129482374140
  C           0.34052046076955     -1.52657048695689      1.26422769017940
  C           0.75385964910973     -0.21661613452906      1.41013369031876
  C           0.89976444201775      0.63241298852344      0.28051849139384
  C           0.62642783157106      0.11376930615195     -1.01390709288525
  C           0.23476375508128     -1.19875102130258     -1.17616705773587
  H           0.96709304932215      0.16512511892682      2.41173570986693
  H           0.72134440806567      0.74377056802910     -1.89975675046751
  C           1.31903109787485      1.95658479804413      0.48696033095124
  H           1.50971625481900      2.24982046499356      1.52867732739235
  H           2.45586997897029      3.48911148109982     -0.34455126671028
  H           1.42908544743784      2.66373228880597     -1.53665324322322
  C           0.39399941148213      4.07879094330402     -0.23811672815789
  C          -0.94766095135937      3.79597421920954     -0.52039096291299
  C           0.74853357507826      5.31652153957747      0.31113764387666
  C          -1.92278238048432      4.76487748276171     -0.29077170916190
  H          -1.23793424536524      2.82739832095377     -0.93961887197016
  C          -0.22899510147648      6.27962283039104      0.53765929340864
  H           1.79443248972512      5.53979001624546      0.53885172137838
  C          -1.56404339713590      6.00385782882853      0.23897212804877
  H          -2.96742120868291      4.54940382329739     -0.52500305215139
  H           0.05367033951077      7.25294873249870      0.94422561782898
  H          -2.33035116449555      6.76104222430559      0.41911695445092
  C           1.46763937466163      3.02323264637454     -0.49971572339556
  C           0.15137258569629     -2.39622428350471      2.50937178663588
  F           0.82376945856573     -1.86429876411907      3.52700790695733
  F           0.61037935033928     -3.62106171624214      2.29375855065701
  F          -1.12615801234997     -2.46197481334919      2.84146112402390
  C          -0.00602946781218     -1.73887941755887     -2.58801617055981
  F          -0.18225492276324     -0.72181000504943     -3.42926722382306
  F          -1.09171250684324     -2.49947455754275     -2.61380988357851
  F           1.03150451846787     -2.44557877166312     -2.99938515624398
  N          -0.34682333595657     -3.40495768118408     -0.19997385670070
  O          -1.45753945614426     -3.64758849060210      0.18467854583607
  O           0.45911771389822     -4.13927701168019     -0.70122605978562
*

