#
#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 "TSEG21_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 "TSEG21_LLT.hess" end

* xyz 1 1
  Au         -0.46494658427418     -2.33158909221393      0.11820977077648
  C           0.63274657228056     -0.25018267216444      1.55017371023885 newgto "def2-tzvp(-f)" end
  C          -0.55668181871400     -0.54407998427387      1.21907176818060 newgto "def2-tzvp(-f)" end
  C          -0.21226572103763      1.90104235335252      2.31437634910134 newgto "def2-tzvp(-f)" end
  C           0.85344413136587      1.36083616501482      2.95950408260706 newgto "def2-tzvp(-f)" end
  H           0.69766737040321      0.70834221545602      3.81179094472725
  C          -1.81074206971183      0.21572786088644      1.45508827962408
  H          -2.63809242719015     -0.43784170118452      1.76449585811788
  H          -2.10520228092041      0.68343539265733      0.50210072668187
  C          -1.55729528420721      1.30854954521146      2.54120386766037
  P          -0.47641148978893     -4.27894695718429     -1.10316114466797
  C          -1.14275346557342     -4.06948817944358     -2.77973926000637
  C           1.17400271409823     -5.00405543621712     -1.32653555323212
  H           1.69441067217805     -0.41092758054226      1.47584632216454
  C          -1.48119488301290     -5.58955930879203     -0.34673003194313
  H          -2.52160901018795     -5.24456450318573     -0.25046513182766
  H          -1.45229878515677     -6.49624788143765     -0.97099396360839
  H          -1.08953509646148     -5.82161374692176      0.65498092268561
  H          -2.17734328074578     -3.69954288296246     -2.72050569859244
  H          -1.12774768652402     -5.03172305151275     -3.31498538179154
  H          -0.53358829864581     -3.33554274473581     -3.32824736001106
  H           1.82301948279250     -4.28566666456678     -1.84935043871326
  H           1.10253460576128     -5.93085081506847     -1.91703922243559
  H           1.61239368925870     -5.22929241032719     -0.34278086061812
  H           1.86097870519491      1.72699793887856      2.79259492579540
  H          -2.36225552232169      2.05161776466862      2.47422514240827
  H          -1.59007900751557      0.83757234687022      3.53206912410159
  C          -0.03703890737920      2.93416897982436      1.25791158592543
  C          -1.02215317024895      3.91217665449195      1.07226013077250
  C           1.10956988453695      2.93422653025827      0.45043143522131
  C          -0.84338395018679      4.88914170295752      0.10317988592704
  H          -1.92695800590820      3.95126930345453      1.67973287514685
  C           1.25790699369979      3.90226399811277     -0.52901728102066
  H           1.89355405703834      2.18264877017197      0.55373771856668
  C           0.28944314604218      4.89466698061794     -0.71393202745036
  F          -1.78171191907884      5.81218665170695     -0.06814185140207
  F           2.34873591175998      3.89989812926632     -1.28601973638731
  N           0.45871172754285      5.91715652462193     -1.74737023810652
  O           0.85132711723090      5.54889201522597     -2.83286405767321
  O           0.19447788360743      7.06031978902818     -1.44591418694322
*

