#
#Constrained Opt
#
! opt wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 4000
%geom constraints
{ A 0 3 8 C }
{ A 3 8 23 108.5 C }
end end

* xyz 1 1
  C          -0.32376528606911     -1.97730028374428      0.03505811166704
  C           1.06833204983028     -1.97922256402526      0.12801383288109
  C           1.71995314160562     -0.79548172076987      0.46115276160976
  C           0.99893237871280      0.36886012888605      0.72478046136195
  C          -0.39146483337714      0.34841912080282      0.62909536960481
  C          -1.06454206868145     -0.81924249142163      0.27888758552192
  H           2.81014120659667     -0.80088361144232      0.52267377967720
  H          -0.98104407761214      1.24332555513228      0.84128036065057
  C           1.72400598786705      1.65497338836865      1.10287101505959
  H           1.31695390065799      2.08032872968454      2.02930053175056
  H           2.78882693717767      1.42778839925156      1.28072104822124
  H           2.13184638301178      2.21740884484502     -0.96214774537993
  C           1.03505090437276      3.82370469348530     -0.11966977217420
  C           1.07195411730339      4.52154517302371     -1.37167051102073
  C           0.36450435028488      4.42755897134683      0.99471601729975
  C           0.47262060560648      5.75611670570850     -1.49967699430665
  H           1.57966273315048      4.06067486491135     -2.22341244343627
  C          -0.22987165981589      5.66041070621966      0.85216950077130
  H           0.32447828227224      3.91328516922829      1.95686851113951
  C          -0.17413666372113      6.31916316900375     -0.38983378322630
  H           0.49717445858396      6.29138002409863     -2.45039365098434
  H          -0.74163861463972      6.12952619612653      1.69432655353382
  H          -0.65047449712492      7.29856875065508     -0.49159327683091
  C           1.65615767839539      2.58538412351882     -0.04249721772391
  C           1.90565370669970     -3.23193614058763     -0.11366213060590
  F           3.16783416017035     -2.88770869638179     -0.38433576933609
  F           1.44037398936438     -3.92152507934619     -1.14914259717669
  F           1.91830613547237     -4.01244883779775      0.95500783056568
  C          -2.58440510868993     -0.77288063029082      0.15988148506872
  F          -3.06046597777162      0.27550701250287      0.84131769297146
  F          -3.14151756847259     -1.86864852590424      0.65730737431115
  F          -2.95980089323433     -0.63151674945178     -1.10384356925752
  N          -1.03072024444351     -3.22319265868251     -0.33528762375974
  O          -1.62256549404329     -3.20193031555141     -1.38324207590109
  O          -0.94620003943948     -4.13390994140281      0.44566730745314
*

