AnalyticalFreq
end

NumericalQuality Good

SCANFREQ -1000 0

atoms
      1         O     -6.064122      1.292754      1.707698 
      2         C     -6.488270      0.086610      2.108694 
      3         C     -7.876481     -0.178321      2.158202 
      4         C     -8.298907     -1.444835      2.573821 
      5         C     -7.397360     -2.459992      2.933616 
      6         C     -6.028728     -2.167899      2.877740 
      7         C     -5.562695     -0.908808      2.481444 
      8         H     -1.691874     -0.986227      1.398715 
      9         H     -9.373586     -1.649188      2.616313 
     10         H     -5.300563     -2.936456      3.155349 
     11         H     -5.049639     -0.700600      0.074250 
     12        Hf     -4.464127      2.333877      1.024228 
     13         H     -1.869843      0.395251      2.508827 
     14         O     -2.502735      2.809955      1.322316 
     15         N     -3.533151      0.086717      1.285604 
     16         O     -4.380380      1.934085     -0.961409 
     17         C     -1.505532      2.316507      0.545210 
     18         C     -1.236236      0.936359      0.548298 
     19         C     -0.216139      0.432294     -0.263122 
     20         C      0.534108      1.270373     -1.095077 
     21         C      0.245364      2.644257     -1.079727 
     22         C     -0.759683      3.189904     -0.274404 
     23         C     -2.034895      0.060648      1.471843 
     24         H     -0.027589     -0.645094     -0.269763 
     25         H      0.812688      3.314756     -1.733315 
     26         C     -3.647311      1.054952     -1.688146 
     27         C     -3.099367      1.475646     -2.921980 
     28         C     -2.350077      0.566698     -3.674715 
     29         C     -2.115274     -0.749335     -3.252011 
     30         C     -2.651250     -1.136969     -2.020397 
     31         C     -3.402222     -0.258466     -1.230851 
     32         H     -1.916765      0.907784     -4.620379 
     33         H     -2.458625     -2.145611     -1.642399 
     34         C     -3.948971     -0.724855      0.087437 
     35         H     -3.649263     -1.774232      0.257805 
     36         C     -4.094270     -0.588885      2.515068 
     37         H     -3.529717     -1.523001      2.684698 
     38         H     -3.869110      0.083362      3.360267 
     39         H     -4.365316      3.163586     -3.383540 
     40         H     -2.817882      3.589719     -2.662487 
     41         H     -8.678567      1.815002      2.371720 
     42         H     -7.240780     -4.278053      4.104957 
     43         H      1.083029      0.381176     -2.982562 
     44         H     -0.466648      5.204010     -0.995781 
     45         H     -2.872262      3.060998     -4.366372 
     46         H     -0.749021     -2.416157     -3.460427 
     47         C     -8.840157      0.908265      1.767425 
     48         H     -8.686894      1.212543      0.719848 
     49         H     -9.880264      0.578997      1.891234 
     50         C     -7.886191     -3.830680      3.335052 
     51         H     -8.911588     -3.788242      3.729323 
     52         H     -7.893590     -4.520582      2.474878 
     53         C     -1.093614      4.656587     -0.279615 
     54         H     -2.152352      4.815225     -0.541262 
     55         H     -0.961453      5.101590      0.719154 
     56         C      1.561092      0.700198     -2.041067 
     57         H      2.332992      1.440599     -2.295370 
     58         H      2.057788     -0.182993     -1.613442 
     59         C     -1.308164     -1.709253     -4.090786 
     60         H     -1.953495     -2.305229     -4.757756 
     61         H     -0.587517     -1.174493     -4.726142 
     62         C     -3.299503      2.894480     -3.368548 
     63         H     -3.834995      5.228014      4.124894 
     64         S     -4.205327      2.852465      4.019272 
     65         C     -5.797245      3.174339      4.826088 
     66         C     -3.240330      4.344425      4.381054 
     67         H     -5.690775      3.106487      5.915555 
     68         H     -6.476685      2.394645      4.459457 
     69         H     -6.166772      4.158245      4.516648 
     70         H     -2.363917      4.287230      3.723810 
     71         H     -2.936283      4.350996      5.434804 
     72         O     -5.019615      3.930021      2.076046 
     73         O     -5.476868      4.198857      0.390553 
     74         C     -6.234883      5.419723      0.311127 
     75         C     -5.397525      6.586805      0.853118 
     76         C     -7.523426      5.255191      1.118419 
     77         C     -6.466174      5.593530     -1.197245 
     78         H     -5.176613      6.412446      1.913390 
     79         H     -5.953111      7.528611      0.742073 
     80         H     -4.449565      6.670679      0.306348 
     81         H     -7.250186      5.062716      2.162747 
     82         H     -8.104576      4.398648      0.751713 
     83         H     -8.141966      6.161646      1.072227 
     84         C     -7.741619      5.774040     -1.749320 
     85         C     -5.356551      5.593616     -2.058015 
     86         C     -5.512868      5.784990     -3.430458 
     87         C     -7.900912      5.971881     -3.125711 
     88         C     -6.788804      5.979958     -3.971034 
     89         H     -8.624447      5.770724     -1.110125 
     90         H     -8.902129      6.118774     -3.536400 
     91         H     -6.914647      6.132136     -5.044859 
     92         H     -4.636903      5.775847     -4.082196 
     93         H     -4.362210      5.419403     -1.645405 
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
    Hf 2.108
    N 1.83
    O 1.72
    S 2.16
  subend
  surf Esurf
end

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

xc
  GGA PBE
  dispersion GRIMME3
end


