#
#Constrained Opt
#
! opt wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 4000
%geom constraints
{ A 21 14 25 C }
{ A 14 25 10 108.5 C }
end end

* xyz 1 1
  C          -0.03213021333797     -3.10079514038390     -0.26593315480605
  C           0.26935229827038     -2.62657235857763      1.03851806634233
  C           0.67571004919606     -1.33329834161089      1.23113037373881
  C           0.81088928318278     -0.42527484020354      0.12729482732914
  C           0.49860672525691     -0.91427524807448     -1.18536818209167
  C           0.09149599008771     -2.20830323128676     -1.36626406731935
  H           0.17914000152476     -3.29299095186025      1.89853487346632
  H           0.90600901821000     -0.97725943849773      2.23887073287404
  H           0.58441301054342     -0.25237068471154     -2.04911941585911
  H          -0.14360418079233     -2.57115905384033     -2.36877154270616
  C           1.23781351600620      0.86665392908697      0.37034020888458
  H           1.43928799246402      1.12966487611068      1.41744123330489
  H           2.42469424577110      2.38299583718517     -0.45541279090621
  H           1.32269367648622      1.64802258513970     -1.63624588424867
  C           0.39308480252099      3.06135724457535     -0.26370383977582
  C          -0.96950345953306      2.84242791092446     -0.49287860692047
  C           0.81367994121819      4.27793259553806      0.28294194108230
  C          -1.89715532261286      3.83964975562818     -0.19840980941518
  H          -1.31393243418145      1.89275759359006     -0.91470570009809
  C          -0.11514065855388      5.27299489378714      0.57658676078312
  H           1.87691939004030      4.45827471516524      0.46498527669237
  C          -1.47082741056114      5.05510636268142      0.33625867758316
  H          -2.95867836233125      3.66673347568727     -0.38907594541571
  H           0.22431650686300      6.22561986855552      0.98919979205323
  H          -2.19950628045527      5.83615104849312      0.56435528212450
  C           1.41007578640643      1.97352449375240     -0.59105649289634
  C          -0.46382856279489     -4.47321088570990     -0.51568722062809
  C           0.07396227047163     -5.62321931560337      0.33474364914014
  C          -1.33202687496827     -5.21246244278730      0.50221403418613
  H          -0.65715233176320     -4.70295711458931     -1.56591797692647
  H           0.80028023457916     -5.37244081632509      1.11223663316305
  H           0.29777534294850     -6.54316938763055     -0.20976736130852
  H          -2.12193841487640     -5.83648424420525      0.07851719040149
  H          -1.62547229528574     -4.66362137000288      1.40093589817234
*

