AnalyticalFreq
end

NumericalQuality Good

SCANFREQ -1000 0

atoms
      1         O     -5.943403      1.433417      2.831553 
      2         C     -6.565945      0.243815      2.879258 
      3         C     -7.965091      0.160792      2.657951 
      4         C     -8.572716     -1.097224      2.698195 
      5         C     -7.860243     -2.280019      2.954452 
      6         C     -6.485103     -2.169422      3.179710 
      7         C     -5.833471     -0.929763      3.153773 
      8         H     -1.878329     -1.284001      2.992572 
      9         H     -9.650048     -1.156203      2.512432 
     10         H     -5.894509     -3.068996      3.379251 
     11         H     -4.834970     -1.094243      1.009547 
     12        Ti     -4.310290      2.151971      2.145260 
     13         H     -2.116620      0.284998      3.802606 
     14         O     -2.465929      2.372369      1.714808 
     15         N     -3.565465     -0.152929      2.369091 
     16         O     -4.695862      1.562644      0.347804 
     17         C     -1.351790      1.693562      1.404777 
     18         C     -1.132423      0.395498      1.903856 
     19         C      0.027689     -0.294920      1.539932 
     20         C      0.986403      0.272894      0.692942 
     21         C      0.751701      1.573275      0.218530 
     22         C     -0.395930      2.296430      0.552136 
     23         C     -2.140546     -0.222611      2.827298 
     24         H      0.174724     -1.312326      1.915442 
     25         H      1.482686      2.036954     -0.451705 
     26         C     -3.795783      0.993154     -0.482201 
     27         C     -3.398253      1.648924     -1.668728 
     28         C     -2.443057      1.026167     -2.479600 
     29         C     -1.877089     -0.218142     -2.160520 
     30         C     -2.310626     -0.856025     -0.992618 
     31         C     -3.254140     -0.263987     -0.149813 
     32         H     -2.110834      1.545002     -3.384669 
     33         H     -1.875626     -1.818596     -0.708327 
     34         C     -3.749901     -0.933980      1.098339 
     35         H     -3.271476     -1.923182      1.219091 
     36         C     -4.367406     -0.825718      3.446921 
     37         H     -3.956970     -1.837953      3.616619 
     38         H     -4.202620     -0.237003      4.360632 
     39         H     -5.012632      2.894549     -2.394486 
     40         H     -4.041989      3.633428     -1.123496 
     41         H     -8.810648      2.047145      3.281896 
     42         H     -7.844134     -4.443501      3.036086 
     43         H      2.042978     -0.946719     -0.748471 
     44         H      0.190561      4.042009     -0.571375 
     45         H     -3.383591      3.493947     -2.786673 
     46         H     -0.743550     -1.904274     -2.916617 
     47         C     -8.769391      1.401484      2.390633 
     48         H     -8.322276      2.003420      1.588209 
     49         H     -9.799886      1.145315      2.109770 
     50         C     -8.563694     -3.614100      2.991790 
     51         H     -9.222483     -3.694727      3.871838 
     52         H     -9.196860     -3.757677      2.102598 
     53         C     -0.666897      3.668130      0.003798 
     54         H     -1.549783      3.646789     -0.653267 
     55         H     -0.900613      4.380594      0.809339 
     56         C      2.199691     -0.506706      0.250824 
     57         H      3.091310      0.134353      0.185348 
     58         H      2.420344     -1.332649      0.941836 
     59         C     -0.774881     -0.808663     -3.003621 
     60         H     -0.892302     -0.549490     -4.065895 
     61         H      0.207467     -0.426120     -2.677947 
     62         C     -3.982621      2.991635     -2.014841 
     63         H     -1.639182      4.580814      5.881601 
     64         S     -3.381287      3.456862      4.673196 
     65         C     -4.512159      3.856416      6.019321 
     66         C     -1.785391      3.547526      5.542112 
     67         H     -4.306784      3.194422      6.870045 
     68         H     -5.518512      3.692157      5.618595 
     69         H     -4.367759      4.911453      6.285777 
     70         H     -1.024335      3.273106      4.801668 
     71         H     -1.798264      2.840770      6.382525 
     72         O     -3.572137      1.971781      4.352049 
     73         O     -4.235874      4.033943      2.948099 
     74         O     -5.227228      3.948583      1.503227 
     75         C     -6.381393      4.796241      1.707461 
     76         C     -5.885163      6.241612      1.534871 
     77         C     -6.999003      4.595433      3.098951 
     78         C     -7.404254      4.458202      0.612312 
     79         H     -5.109600      6.440310      2.286278 
     80         H     -6.706156      6.959285      1.668941 
     81         H     -5.457065      6.376382      0.532483 
     82         H     -6.349666      5.044714      3.859463 
     83         H     -7.111356      3.525317      3.304176 
     84         H     -7.984305      5.076499      3.148493 
     85         C     -8.585090      5.215014      0.520217 
     86         C     -7.202205      3.416919     -0.301429 
     87         C     -8.159462      3.139599     -1.284146 
     88         C     -9.541359      4.934636     -0.457602 
     89         C     -9.331197      3.894068     -1.369520 
     90         H     -8.769855      6.032466      1.220380 
     91         H    -10.453670      5.533144     -0.507370 
     92         H    -10.077817      3.674573     -2.135605 
     93         H     -7.985146      2.319966     -1.985392 
     94         H     -6.301848      2.806268     -0.232515 
end

basis
  core Small
  type TZ2P
end

charge 0 0

geometry
  step trustradius=0.05
  transitionstate mode 1
end

relativistic Scalar ZORA

solvation
  C-Mat POT
  CSMRSP
  Charged method=CONJ
  SCF VAR ALL
  Solv name=Chloroform cav0=0.0 cav1=0.0067639
  radii
    C 2.0
    H 1.3
    N 1.83
    O 1.72
    S 2.16
    Ti 1.992
  subend
  surf Esurf
end

tsrc
  dist 72 73 +1.0
  dist 64 72 -1.0
end

xc
  GGA PBE
  dispersion GRIMME3
end


