AnalyticalFreq
end

NumericalQuality Good

SCANFREQ -1000 0

atoms
      1         O     -1.788790      0.347603      2.427269 
      2         C     -2.406656     -0.661591      3.067834 
      3         C     -2.716474     -0.522208      4.442679 
      4         C     -3.380319     -1.567085      5.089568 
      5         C     -3.748636     -2.751795      4.428812 
      6         C     -3.421722     -2.867638      3.074638 
      7         C     -2.750106     -1.846292      2.386332 
      8         H     -2.763179     -2.460710     -1.547595 
      9         H     -3.624594     -1.450691      6.150371 
     10         H     -3.693567     -3.777244      2.530598 
     11         H     -4.579630     -0.910295      1.132574 
     12        Hf     -1.867451      1.230224      0.603370 
     13         H     -1.272140     -1.534570     -1.284039 
     14         O     -1.700933      1.308340     -1.435100 
     15         N     -2.840754     -0.984296     -0.012842 
     16         O     -3.794685      1.766497      0.682580 
     17         C     -2.372500      0.801339     -2.492800 
     18         C     -2.733986     -0.558673     -2.520733 
     19         C     -3.422330     -1.066645     -3.627023 
     20         C     -3.779568     -0.250582     -4.705568 
     21         C     -3.422670      1.105222     -4.645791 
     22         C     -2.727182      1.651505     -3.562740 
     23         C     -2.369446     -1.444210     -1.365853 
     24         H     -3.707272     -2.123207     -3.631045 
     25         H     -3.708620      1.766713     -5.469894 
     26         C     -4.744704      1.515972     -0.257056 
     27         C     -5.434545      2.597389     -0.845276 
     28         C     -6.385678      2.321500     -1.831263 
     29         C     -6.676106      1.012808     -2.247911 
     30         C     -5.991813     -0.038248     -1.630089 
     31         C     -5.027263      0.190487     -0.641817 
     32         H     -6.910109      3.159543     -2.301686 
     33         H     -6.191783     -1.067504     -1.941232 
     34         C     -4.343245     -0.955536      0.057934 
     35         H     -4.734273     -1.915300     -0.326727 
     36         C     -2.345674     -2.033445      0.952066 
     37         H     -2.694882     -3.023481      0.606459 
     38         H     -1.247476     -2.024074      0.862936 
     39         H     -5.328858      4.147906      0.658078 
     40         H     -4.039956      4.216323     -0.535191 
     41         O      0.150529      0.058579      0.119163 
     42         H     -1.229813      0.860629      5.172302 
     43         H     -4.699567     -4.695156      4.495206 
     44         H     -5.666025     -0.715476     -5.657740 
     45         H     -2.652139      3.635399     -4.409514 
     46         H     -5.689776      4.734832     -0.990185 
     47         H     -8.499748      1.450872     -3.338886 
     48         C     -2.324579      0.738659      5.161505 
     49         H     -2.726787      1.628263      4.653211 
     50         H     -2.681937      0.729852      6.199604 
     51         C     -4.472980     -3.853063      5.163588 
     52         H     -3.871112     -4.239023      6.001596 
     53         H     -5.422939     -3.493438      5.589480 
     54         C     -2.395135      3.114928     -3.477401 
     55         H     -2.953102      3.585200     -2.651625 
     56         H     -1.328146      3.273812     -3.259593 
     57         C     -4.584516     -0.794028     -5.859907 
     58         H     -4.384851     -0.238435     -6.787585 
     59         H     -4.363457     -1.855867     -6.040738 
     60         C     -7.646067      0.758019     -3.374047 
     61         H     -7.153506      0.896068     -4.351138 
     62         H     -8.035329     -0.269811     -3.344806 
     63         C     -5.112589      4.001228     -0.411914 
     64         O     -0.978824      2.882174      1.039553 
     65         O      1.266760      0.801593      0.853754 
     66         H      0.352508      0.333035     -0.805567 
     67         C      2.101580     -0.138158      1.616104 
     68         C      2.809937     -1.122797      0.687135 
     69         C      1.259968     -0.870798      2.654405 
     70         C      3.037376      0.925627      2.203988 
     71         H      2.071037     -1.781193      0.210164 
     72         H      3.502253     -1.746454      1.269577 
     73         H      3.379584     -0.607655     -0.096027 
     74         H      0.601761     -1.590674      2.152492 
     75         H      0.626638     -0.174966      3.216309 
     76         H      1.906961     -1.428441      3.345201 
     77         C      3.003672      1.270641      3.562469 
     78         C      3.892858      1.641356      1.348151 
     79         C      4.702142      2.665329      1.840867 
     80         C      3.818186      2.290765      4.057300 
     81         C      4.667310      2.993449      3.199365 
     82         H      2.333940      0.752451      4.247083 
     83         H      3.770833      2.550028      5.116270 
     84         H      5.291731      3.801379      3.585892 
     85         H      5.354447      3.214499      1.159027 
     86         H      3.913569      1.413312      0.282047 
     87         C     -0.291945      4.113887      1.139215 
     88         C     -1.295988      5.230862      0.800262 
     89         C      0.866184      4.097602      0.126576 
     90         C      0.239584      4.299737      2.567242 
     91         H     -1.659426      5.090615     -0.228048 
     92         H     -0.831127      6.223152      0.880576 
     93         H     -2.151692      5.182312      1.487661 
     94         H      0.458822      3.912551     -0.877978 
     95         H      1.570244      3.296011      0.381299 
     96         H      1.404508      5.055391      0.118473 
     97         C      1.010548      5.425481      2.898508 
     98         C     -0.043715      3.366432      3.571812 
     99         C      0.421675      3.558876      4.876693 
    100         C      1.481093      5.616331      4.199980 
    101         C      1.184950      4.682857      5.198918 
    102         H      1.249342      6.169569      2.135315 
    103         H      2.080003      6.499131      4.435325 
    104         H      1.551150      4.830927      6.217039 
    105         H      0.190495      2.818999      5.646911 
    106         H     -0.628928      2.481019      3.324472 
end

basis
  core Small
  type TZ2P
end

charge 0 0

geometry
  step trustradius=0.05
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
  subend
  surf Esurf
end

xc
  GGA PBE
  dispersion GRIMME3
end


