#
#IRC LQA looser settings
#
! irc wb97x-d3bj def2-svp def2/J defgrid1 tightscf
%pal nprocs 12 end
%maxcore 8000
%basis NewGTO Au "def2-TZVP" end
newecp Au "def2-ECP" end end
%cpcm smd true
smdsolvent "dichloromethane"
end
%scf guess moread
moinp "TSEG9_LLT.gbw" end
%irc
printlevel 1
method lqa
maxiter 274
tolrmsg 5.e-6
tolmaxg 7.e-5
follow_coordtype massweighted
lqahess lqacalc_bofillupdate
init_displ length
scale_init_displ 0.05
adapt_scale_displ false
scale_displ_sd 0.19
ENFORCESTRICTCONVERGENCE true
BSCORRECTOR true
BSRICHTHRESH 2E-6
INITBSCORRECTOR false
inithess read
hess_filename "TSEG9_LLT.hess" end

* xyz 1 1
  Au         -0.14009169326110     -1.79429507327502      0.14504322636254
  C           0.92834385065201      0.40243716809570      1.36627307698048 newgto "def2-tzvp(-f)" end
  C          -0.26687568465116      0.06568508200721      1.12070956994441 newgto "def2-tzvp(-f)" end
  C           0.03328735821637      2.59903584543954      2.03305643416028 newgto "def2-tzvp(-f)" end
  C           1.14856190352552      2.15312132716563      2.66365554782881 newgto "def2-tzvp(-f)" end
  H           1.06220531590213      1.54656446306795      3.55887364463324
  C          -1.53512039903625      0.79798485810739      1.36602919083059
  H          -2.32376209054515      0.13750110650001      1.75232723379542
  H          -1.88681692255662      1.19489887873971      0.40039738743561
  C          -1.27049464497364      1.96264904233287      2.36974191114933
  P          -0.12642180608740     -3.82466131878448     -0.93026373277023
  C           0.54396495596111     -3.74346477804886     -2.61637664939867
  C           0.86117126019612     -5.08834433292769     -0.07760691095589
  H           1.99258320039578      0.27921178329137      1.26866515781105
  C          -1.78509847392673     -4.54368895869409     -1.10431456094949
  H          -2.42383753681012     -3.85758324382469     -1.68040200243965
  H          -1.72459687357195     -5.51220359183448     -1.62480340107745
  H          -2.22845644893215     -4.69041606536410     -0.10804460771359
  H          -0.05666902569025     -3.04368889911236     -3.21648081586736
  H           0.51812505292470     -4.74140234627619     -3.08130361403096
  H           1.58257377555416     -3.38190279631395     -2.58196066057114
  H           1.90545961609745     -4.74975138904855     -0.00350022226691
  H           0.82229017698301     -6.03731425596383     -0.63491070655713
  H           0.46416410998291     -5.24237519479754      0.93694743559249
  H           2.13097215923303      2.54613378503644      2.42404583548133
  H          -2.11121313359194      2.66553649640006      2.30706948687766
  H          -1.22948973324565      1.55146439586236      3.38680012234736
  C           0.10712372563953      3.55353624862164      0.89555345032312
  C          -0.94500348902898      4.44978765860521      0.65356834716699
  C           1.22713658114758      3.57264699998684      0.04697916436405
  C          -0.87880365444033      5.35652956759066     -0.40087282981933
  H          -1.82162746626215      4.46062723730823      1.30357640870625
  C           1.30036347065402      4.46709155016637     -1.01436164641688
  H           2.04602865495223      2.86755678403051      0.20415825444697
  C           0.24456197363019      5.36409758003344     -1.23825043342058
  H          -1.69740938255604      6.05812913017112     -0.57643143745042
  H           2.17055544766944      4.47079725893650     -1.67469573368608
  C           0.31395286374700      6.29590163933811     -2.33985684924418
  N           0.36908788610323      7.04248291743080     -3.22284946160203
*

