#
#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 "TSEG24_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 "TSEG24_LLT.hess" end

* xyz 1 1
  Au         -0.23940788275401     -2.79140616892495      0.04845328636491
  C          -0.15756360955839     -0.70068429863725      1.80928883069173 newgto "def2-tzvp(-f)" end
  C          -0.96692601591401     -1.00302691385821      0.88358650315088 newgto "def2-tzvp(-f)" end
  C          -1.31606127599679      1.45935939657477      1.94629898871468 newgto "def2-tzvp(-f)" end
  C          -0.78628777087800      0.95811269185880      3.08983291832736 newgto "def2-tzvp(-f)" end
  H          -1.37803502207701      0.30549967841494      3.72244802386382
  C          -2.15307755034014     -0.26696955760168      0.37728298088236
  H          -3.00285301062531     -0.93711235922982      0.18690178656033
  H          -1.87883740319831      0.19198012078494     -0.58599105685899
  C          -2.55520109513815      0.83185157680383      1.40893277950089
  P           0.46242932094399     -4.74112253379779     -0.94457200076617
  C           1.86120166787895     -4.50873470185869     -2.07950468396255
  C           1.00819773683764     -6.00237743489571      0.24291510613214
  H           0.76215768972448     -0.83475677691578      2.35108579980775
  C          -0.83466973590838     -5.53999423807475     -1.93378146679432
  H          -1.16690805733345     -4.85425459828765     -2.72752998216651
  H          -0.44715372546713     -6.46540149359692     -2.38754355971928
  H          -1.69307744885137     -5.77978431344028     -1.28865464245380
  H           1.57485270410417     -3.80703205210240     -2.87718368510376
  H           2.14935695831983     -5.47332737443331     -2.52590752056355
  H           2.71625666260370     -4.09028239825260     -1.52773106932286
  H           1.84912706894105     -5.61079936954930      0.83462534300589
  H           1.32778480213813     -6.91049153497735     -0.29178223191431
  H           0.17927036371667     -6.24967455797084      0.92286018579170
  H           0.13948205415273      1.34216124202693      3.50496989019260
  H          -3.21069990727157      1.55320245070324      0.90405666614322
  H          -3.11578261225436      0.36313449464383      2.22810946744079
  C          -0.59337420407273      2.46525438051814      1.12316980205239
  C          -1.29791218722370      3.35831111095933      0.31022259859391
  C           0.80919672864241      2.53323603440506      1.14202753302530
  C          -0.61484911402458      4.30931316888067     -0.45332119902787
  H          -2.38884757753497      3.33444024646401      0.28103655739773
  C           1.47924373544841      3.47591745642612      0.36962348722683
  H           1.38385919026755      1.83514818886829      1.75341881760238
  C           0.77419569270712      4.37690636048088     -0.43349618075281
  C          -1.42362649570812      5.25743354937208     -1.30620160618838
  C           2.98895519486566      3.49394265250036      0.35449054942294
  H           1.30447269400831      5.11798134882686     -1.03403512977330
  F          -0.65467585156719      6.12870166447060     -1.97157612627412
  F          -2.28821382079896      5.96973465371354     -0.56335263069671
  F          -2.15553303940853      4.59184606335675     -2.21707949562517
  F           3.50655410182402      3.02722173871368      1.50160157127820
  F           3.47031678402113      4.73183237848738      0.16894898982059
  F           3.48167487275924      2.72909710815023     -0.63617537502686
*

