#
#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           0.02509471401266     -2.57347140011411     -0.02021979415083
  C           0.13417865375113     -2.10250587717962      1.29827815455609
  C           0.53350711020648     -0.78623671825718      1.49534081815583
  C           0.84065104536813      0.05060695358167      0.39042592380425
  C           0.72731745140455     -0.46198513299921     -0.92865673930236
  C           0.31147243120618     -1.76885402823039     -1.13916208887419
  H           0.61189869743424     -0.40067214892621      2.51498916913542
  H           0.96038735064599      0.15901573778576     -1.79518891462734
  C           1.26083431086889      1.36990918598349      0.65089821960417
  H           1.30979363762974      1.66243392508390      1.70910465817988
  H           2.53591610744452      2.87214763515382     -0.00422938421795
  H           1.67108482656254      2.07368441948358     -1.33556897935928
  C           0.49583165758537      3.51241717467707     -0.18768897146731
  C          -0.77984539415165      3.28913591750211     -0.71990552059274
  C           0.77995343308174      4.71122209664091      0.47774377906271
  C          -1.75123840595994      4.28384844300961     -0.62624618165922
  H          -1.01511272446733      2.35058895790865     -1.23141788186760
  C          -0.19501773536653      5.69818085161770      0.57072673527068
  H           1.77273362949951      4.88547351937086      0.90164514798617
  C          -1.45996808629336      5.48462073349714      0.02035769223456
  H          -2.74028672970268      4.11953928398749     -1.05896120483602
  H           0.03395743211780      6.64178369267901      1.07034815672914
  H          -2.22467734190170      6.26071456413565      0.09696575981226
  C           1.56937214697191      2.42987238617276     -0.30188583686233
  N          -0.40840498071175     -3.96531376481372     -0.24259578041861
  O           0.31549829485452     -4.80998424018469      0.21009668464883
  O          -1.43636245806704     -4.09336607928671     -0.85103475910551
  C          -0.17328544742093     -2.94054253394761      2.42724500406956
  N          -0.42857214320783     -3.57211627179888      3.35944802571281
  C           0.19459101505252     -2.27719877556636     -2.48081565614958
  N           0.12440282155233     -2.64317631696649     -3.57366216547148
*

