#
#Opt
#
! opt freq wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 8000
%geom inhess read
inhessname "inithesssm18.hess" end

* xyz 1 1
  C          -0.08304375813917     -2.54410647560749      0.04498302799238
  C           1.18713159626250     -2.31469621632246     -0.61141487241886
  C           1.82006013279896     -1.12129326607692     -0.48561705485550
  C           1.27031564705895     -0.02653597197687      0.29116593121167
  C          -0.00656288668786     -0.27647493108371      0.93372589701351
  C          -0.65156565346298     -1.46452665654294      0.82445974025867
  H           1.64523563503340     -3.10117162526014     -1.20860538779680
  H           2.78236739115977     -0.96967847777317     -0.98518240883173
  H          -0.46215232971109      0.53406767069672      1.50933249432411
  H          -1.60987635176378     -1.59653483201943      1.32362825668886
  C           2.25484347491012      0.96076603888836      0.97138767902129
  H           1.93293594254360      1.31131430982409      1.95463821685193
  H           3.30973404339514      0.68434503652286      0.90602912373688
  H           2.13049456383606      1.42405750466905     -1.15574888526195
  C           0.45113695976839      2.44641512631071     -0.18540377628485
  C          -0.46013317938542      2.48755275722679     -1.25039113302823
  C           0.30731405676132      3.34706535378212      0.87519709507405
  C          -1.50633685400052      3.40701709973381     -1.24752800663231
  H          -0.34685675931891      1.79155044584408     -2.08765035254840
  C          -0.74212685839655      4.26990129377796      0.87719632427013
  H           1.02673055977848      3.34998993657665      1.69856976794041
  C          -1.65070575692700      4.29881445070415     -0.18027436196773
  H          -2.21106941736098      3.43346176969899     -2.08287628961846
  H          -0.84233619508753      4.97504843297048      1.70647585885858
  H          -2.46946342736053      5.02318801423688     -0.17909229285091
  C           1.56174444803444      1.44306990044766     -0.22011580068553
  N          -0.71037769407414     -3.70907337585208     -0.06877418415520
  C          -1.99423245104279     -3.94240184579749      0.60324917260900
  C          -0.13832228393127     -4.79876110667174     -0.86844909635608
  H          -2.32530517346046     -4.96429624264536      0.39107954543594
  H          -1.89147230556552     -3.83018852921393      1.69282547704407
  H          -2.76159233420708     -3.24485594237032      0.23528065882871
  H          -0.81759974187204     -5.65694634510825     -0.83695782542771
  H          -0.01630709386926     -4.49173242002047     -1.91789639698270
  H           0.83590029428376     -5.11195280156856     -0.46394841145725
*

