#
#Opt
#
! opt freq wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 8000
%geom inhess read
inhessname "inithesssm5.hess" end

* xyz 1 1
  C          -0.78699818001169     -3.09885598649377      0.02341000308158
  C           0.36014418122945     -3.09851758052972     -0.81707579325032
  C           1.22063470458238     -2.03907495191694     -0.76793112708707
  C           0.98807186834785     -0.92014280493602      0.10875707926170
  C          -0.18518662665272     -0.95401727909782      0.93917658890789
  C          -1.04908839881038     -2.01311108146333      0.90451938190223
  H           0.52153160908122     -3.95174389353308     -1.47875878192630
  H           2.11025545197931     -2.03239516901392     -1.40582904720636
  H          -0.39359511491744     -0.10164622790244      1.59170575233628
  H          -1.94172910683580     -2.02847708499287      1.53632197716255
  C           2.21720260867629     -0.07710418463841      0.58205512633672
  H           2.12675028170384      0.28654662258882      1.60791024679379
  H           3.18144755710234     -0.52971908532819      0.33947526792188
  H           1.80014633899188      0.42090401184406     -1.49004588543269
  C           0.50673887495331      1.69272034999598     -0.26486862576270
  C          -0.45075785899453      1.96539334709395     -1.25280313598316
  C           0.57767258134326      2.50900367658579      0.87108954032533
  C          -1.33603998901282      3.02926702691975     -1.09837869580323
  H          -0.50211296544293      1.33850398430461     -2.14856962256608
  C          -0.30925996994028      3.57652741597224      1.02285156924272
  H           1.34171694381619      2.33656024834185      1.63397597075634
  C          -1.26824292314696      3.83430336525774      0.04255812635906
  H          -2.07884494638682      3.23707555659465     -1.87282188668386
  H          -0.24169924968919      4.21628084334882      1.90651550480160
  H          -1.95940805479301      4.67284120392161      0.16171707140449
  C           1.43555971825097      0.54379256053614     -0.46545614917444
  O          -1.58189371099676     -4.13871314625226     -0.06487645884411
  H          -2.34095543442697     -4.07827326720723      0.53511752312615
*

