AnalyticalFreq
end

NumericalQuality Good

SCANFREQ -1000 0

atoms
      1         O     -5.742884      1.418393      1.744439 
      2         C     -6.212934      0.251848      2.207845 
      3         C     -7.610979      0.029113      2.281189 
      4         C     -8.059551     -1.194720      2.785695 
      5         C     -7.183841     -2.210049      3.206032 
      6         C     -5.809623     -1.971031      3.097369 
      7         C     -5.316888     -0.756241      2.609484 
      8         H     -1.602533     -1.088837      1.075967 
      9         H     -9.139003     -1.367125      2.842720 
     10         H     -5.099646     -2.748103      3.396108 
     11         H     -5.040524     -0.623323      0.175231 
     12        Ti     -4.172069      2.321550      1.085360 
     13         H     -1.579813      0.217785      2.285547 
     14         O     -2.322278      2.666514      1.347820 
     15         N     -3.373143      0.093715      1.221391 
     16         O     -4.335711      2.029675     -0.780642 
     17         C     -1.392798      2.248192      0.442287 
     18         C     -1.136221      0.875231      0.317262 
     19         C     -0.200088      0.428601     -0.617154 
     20         C      0.478917      1.331906     -1.443415 
     21         C      0.211572      2.701336     -1.288598 
     22         C     -0.713680      3.188025     -0.358159 
     23         C     -1.872481     -0.033689      1.253869 
     24         H     -0.023641     -0.645200     -0.723560 
     25         H      0.730096      3.420076     -1.930748 
     26         C     -3.717574      1.160923     -1.617030 
     27         C     -3.256035      1.647604     -2.863518 
     28         C     -2.631678      0.756112     -3.737967 
     29         C     -2.437751     -0.598253     -3.422838 
     30         C     -2.882199     -1.046655     -2.176039 
     31         C     -3.509053     -0.187813     -1.265310 
     32         H     -2.264070      1.139209     -4.695356 
     33         H     -2.714444     -2.087960     -1.885722 
     34         C     -3.947232     -0.688704      0.080428 
     35         H     -3.668393     -1.751519      0.194319 
     36         C     -3.846867     -0.483264      2.530258 
     37         H     -3.293490     -1.418319      2.726144 
     38         H     -3.553657      0.241953      3.311757 
     39         H     -4.453245      3.432756     -3.102806 
     40         H     -2.845107      3.718815     -2.464453 
     41         H     -8.458517      2.020753      2.376263 
     42         H     -6.908946     -4.246136      3.884331 
     43         H      0.844141      0.589725     -3.435197 
     44         H     -0.503115      5.244176     -0.976092 
     45         H     -3.041043      3.327759     -4.196293 
     46         H     -1.511482     -2.489149     -3.922642 
     47         C     -8.569036      1.086018      1.804868 
     48         H     -8.379094      1.345424      0.752317 
     49         H     -9.607715      0.744404      1.902777 
     50         C     -7.714730     -3.510574      3.755913 
     51         H     -8.192486     -3.362904      4.738108 
     52         H     -8.474582     -3.948077      3.090482 
     53         C     -1.018015      4.652083     -0.207827 
     54         H     -2.100713      4.829836     -0.279654 
     55         H     -0.711415      5.022389      0.783612 
     56         C      1.410557      0.840695     -2.522597 
     57         H      2.153605      1.604025     -2.793716 
     58         H      1.945673     -0.068264     -2.212103 
     59         C     -1.752663     -1.526384     -4.394100 
     60         H     -2.387567     -1.732107     -5.271205 
     61         H     -0.815760     -1.087801     -4.771057 
     62         C     -3.407080      3.105699     -3.185359 
     63         H     -4.897544      5.422435      4.481120 
     64         S     -4.744696      3.044477      4.308889 
     65         C     -6.539446      3.007372      4.563211 
     66         C     -4.363666      4.652452      5.050370 
     67         H     -6.747794      3.137028      5.632509 
     68         H     -6.874578      2.025938      4.208851 
     69         H     -6.983392      3.807180      3.958877 
     70         H     -3.280811      4.789678      4.950741 
     71         H     -4.666112      4.633566      6.104949 
     72         O     -4.133541      1.967338      5.183244 
     73         O     -4.616621      3.796177      2.247486 
     74         O     -4.555837      4.373483      0.616225 
     75         C     -5.807418      5.013996      0.227173 
     76         C     -6.108682      6.137611      1.230286 
     77         C     -6.953814      4.010203      0.191569 
     78         C     -5.469664      5.615904     -1.143112 
     79         H     -6.322109      5.702395      2.215678 
     80         H     -6.981063      6.714877      0.894247 
     81         H     -5.249642      6.814514      1.322294 
     82         H     -7.055944      3.556356      1.183536 
     83         H     -6.755271      3.208598     -0.531921 
     84         H     -7.901614      4.502700     -0.064342 
     85         C     -6.290945      5.434065     -2.263138 
     86         C     -4.311330      6.398448     -1.280664 
     87         C     -3.976781      6.974539     -2.505821 
     88         C     -5.964231      6.022026     -3.489939 
     89         C     -4.804949      6.789928     -3.618180 
     90         H     -7.194593      4.828622     -2.191880 
     91         H     -6.619077      5.870273     -4.350730 
     92         H     -4.546449      7.240727     -4.578401 
     93         H     -3.065031      7.569431     -2.592963 
     94         H     -3.658394      6.542206     -0.419125 
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


