#
#Lower level of theory TS; to follow up with IRC
#
! optts freq wb97x-d3bj def2-svp def2/J tightopt verytightscf
%pal nprocs 8 end
%maxcore 8000
%basis NewGTO Au "def2-TZVP" end
newecp Au "def2-ECP" end end
%geom calc_hess true end
%cpcm smd true
smdsolvent "dichloromethane"
end

* xyz 1 1
  Au          0.01325104940146     -2.11937631982172      0.12762093090690
  C           1.19667631261978      0.07435103036317      1.27036918568497 newgto "def2-tzvp(-f)" end
  C          -0.01087880515966     -0.29610890575384      1.18308152149074 newgto "def2-tzvp(-f)" end
  C           0.33392341764508      2.20282166735786      2.18672785147839 newgto "def2-tzvp(-f)" end
  C           1.54858516937437      1.76095362642782      2.60087414806569 newgto "def2-tzvp(-f)" end
  H           1.62393592169349      1.10425154790566      3.45982252194736
  C          -1.24978505389189      0.37533541110155      1.64486670029938
  H          -1.94882328525885     -0.32487167302561      2.10287815846801
  H          -1.74468589764998      0.80657888098646      0.77048795107908
  C          -0.88188631060011      1.49769573871883      2.66782580565491
  P          -0.09475940051287     -4.11144648117324     -1.00025699279249
  C           1.10908640064250     -4.25638815984869     -2.34219840977717
  C           0.19444831850706     -5.55018820224327      0.05708614817424
  H           2.23593231572049     -0.00786812325373      1.00721237927024
  C          -1.70604185977645     -4.39884203009945     -1.76976387382996
  H          -1.91561566751506     -3.60064594715263     -2.48410485948357
  H          -1.70619253207441     -5.36100984877376     -2.28726706993069
  H          -2.48113775031397     -4.39822072264318     -1.00118274931417
  H           0.94620489684921     -3.45622488466275     -3.06638635469509
  H           0.99907211809728     -5.22450527227320     -2.83662269643575
  H           2.11847494618573     -4.16683488507288     -1.93677210238246
  H           1.18790895877424     -5.47941409418538      0.50359034475460
  H           0.12399662627007     -6.46674498081017     -0.53332855508009
  H          -0.55090162904980     -5.57145483395475      0.85428624224820
  H           2.46650764477572      2.21000260698286      2.23821791015725
  H          -1.74245098230339      2.16003511871197      2.75723076555756
  H          -0.68439762386988      1.03556841846822      3.63495012310970
  C           0.20025268206567      3.23576687967295      1.12830408705994
  C          -0.85632222786359      4.14786934363669      1.17076632175528
  C           1.12630345907701      3.31246251603272      0.08366657841255
  C          -0.98523995760058      5.12713773521539      0.19853460294895
  H          -1.57670624142144      4.11478299161488      1.97826207479916
  C           1.00393693214959      4.27766226304727     -0.90055201354067
  H           1.93980417579478      2.59996412550706      0.02345093931844
  C          -0.05290501133839      5.17059940656260     -0.82319611036315
  H          -1.79589643297998      5.84206923867379      0.23237074130709
  H           1.71141692257479      4.33396412688342     -1.71649335822481
  N          -0.19293542338967      6.19873205487724     -1.87027464860272
  O          -1.11901351722092      6.98253705198724     -1.77904789801078
  O           0.62461168157253      6.20932888401264     -2.77145126148510
*

