#
#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 "TSEG20_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 "TSEG20_LLT.hess" end

* xyz 1 1
  Au         -0.14221189894812     -3.27054014525929     -0.00708894900592
  C          -1.69461515067212     -1.15345652772891      0.81736931906273 newgto "def2-tzvp(-f)" end
  C          -1.31490827058431     -1.55623568214763     -0.32510553521668 newgto "def2-tzvp(-f)" end
  C          -2.52904769522334      0.85673946544967     -0.27566575770391 newgto "def2-tzvp(-f)" end
  C          -3.17173379964663      0.40128464371977      0.83067046268996 newgto "def2-tzvp(-f)" end
  H          -3.98961052664364     -0.30400554283575      0.73008558198744
  C          -1.54810829516000     -0.94697861305371     -1.65888609271725
  H          -1.80258312948998     -1.69922520743454     -2.41832602931581
  H          -0.60965705242876     -0.46684673727393     -1.97896961485097
  C          -2.69124541145494      0.11236331171368     -1.55237305144520
  P           1.15639918907150     -5.15113064526934      0.23699281083101
  C           2.22854388875858     -5.10433514134646      1.70231639211052
  C           0.18529277702922     -6.67764527601129      0.39808580995016
  H          -1.64284121339152     -1.20091415050474      1.89150872303683
  C           2.27210963751597     -5.43628021601411     -1.16756894479304
  H           2.94930814935586     -4.57622500347358     -1.27954234194956
  H           2.86382068302104     -6.34967879038222     -1.00000848866064
  H           1.68157821236454     -5.54641254032566     -2.08939900413776
  H           2.90143160625946     -4.23616646318866      1.63772754336941
  H           2.82575359375328     -6.02760208746299      1.76236598883451
  H           1.61011468272979     -5.00873249431195      2.60733148525323
  H          -0.46826817947822     -6.60636630313782      1.28033260808017
  H           0.85737434330031     -7.54291005060660      0.50858222577216
  H          -0.43975634755981     -6.81111694255276     -0.49759659600546
  H          -3.04768998693242      0.88201238359410      1.79549550219993
  H          -2.63436814573125      0.76647526529978     -2.43196735423724
  H          -3.65824744930596     -0.40679534249669     -1.55756641569859
  C          -1.52471719764367      1.95044656354633     -0.19400755663131
  C          -0.73289464880599      2.11121006988357      0.94885753183529
  C          -1.35494234641258      2.83566536521751     -1.26255600552172
  C           0.20520343760444      3.13610827630584      1.03553088743478
  H          -0.82749334068810      1.41656550347041      1.78374839829108
  C          -0.42041357349153      3.86860984265956     -1.19843153956983
  H          -1.97223839745018      2.74424842229871     -2.15645964772142
  C           0.35477904494241      4.00757961102903     -0.04647024090596
  C           1.03624141128369      3.25872897269603      2.30259761864720
  C          -0.28174086372046      4.80118494076630     -2.39128702439708
  N           1.35872827221287      5.09151672669776      0.02845604802864
  F           1.03681447497194      2.10865004673380      2.98802615760761
  F           0.56229253421264      4.20550090083554      3.11878325187099
  F           2.31384229718841      3.55839486280149      2.02535796662505
  F          -1.38414793754494      4.77452955329259     -3.14960240177050
  F           0.74689617380520      4.45816154025642     -3.17390358395196
  F          -0.09480608563095      6.07124772046266     -2.00288559551103
  O           1.21343377376776      5.91433918898777      0.90207208573164
  O           2.24901600089050      5.07058591510050     -0.78923181753146
*

