AnalyticalFreq
end

NumericalQuality Good

SCANFREQ -1000 0

atoms
      1         O     -2.341183      0.262311      2.726338 
      2         C     -2.937670     -0.866812      3.139326 
      3         C     -3.592178     -0.877507      4.394977 
      4         C     -4.219250     -2.052799      4.814391 
      5         C     -4.225461     -3.222751      4.034303 
      6         C     -3.575818     -3.183100      2.796421 
      7         C     -2.926591     -2.027127      2.338102 
      8         H     -1.871256     -2.244799     -1.490168 
      9         H     -4.732106     -2.054235      5.781666 
     10         H     -3.572250     -4.074834      2.162167 
     11         H     -4.540375     -1.301534      0.725967 
     12        Hf     -2.139240      1.282861      0.980791 
     13         H     -0.712804     -1.050841     -0.846005 
     14         O     -1.772821      1.641289     -0.972640 
     15         N     -2.600372     -0.961505      0.046705 
     16         O     -4.152215      1.490152      0.726864 
     17         C     -2.036230      1.103122     -2.180346 
     18         C     -2.050251     -0.296362     -2.347897 
     19         C     -2.344524     -0.835226     -3.604150 
     20         C     -2.636271     -0.019851     -4.704005 
     21         C     -2.621381      1.368901     -4.509218 
     22         C     -2.330369      1.950511     -3.271046 
     23         C     -1.753563     -1.191292     -1.178569 
     24         H     -2.369768     -1.923534     -3.717467 
     25         H     -2.862384      2.027066     -5.350240 
     26         C     -4.814684      1.227377     -0.424062 
     27         C     -5.549206      2.253633     -1.059977 
     28         C     -6.192759      1.968864     -2.268134 
     29         C     -6.138238      0.700981     -2.866843 
     30         C     -5.430426     -0.304585     -2.200765 
     31         C     -4.767940     -0.062477     -0.992998 
     32         H     -6.739794      2.773312     -2.770509 
     33         H     -5.362544     -1.300326     -2.648207 
     34         C     -4.062528     -1.168100     -0.256872 
     35         H     -4.171484     -2.117586     -0.811627 
     36         C     -2.192516     -2.033762      1.025652 
     37         H     -2.326847     -3.018104      0.542166 
     38         H     -1.113091     -1.897754      1.186778 
     39         H     -6.086980      3.597880      0.546663 
     40         H     -4.571115      3.995754     -0.254243 
     41         S      0.631124     -0.085167      2.310606 
     42         H     -2.571368      0.652519      5.526539 
     43         H     -4.922666     -5.251675      3.746377 
     44         H     -4.107226     -0.826275     -6.071731 
     45         H     -2.534239      3.970511     -4.002628 
     46         H     -6.119580      4.337370     -1.079482 
     47         H     -7.648927      1.070952     -4.379887 
     48         C     -3.594879      0.379073      5.221350 
     49         H     -3.976096      1.229552      4.635353 
     50         H     -4.208574      0.261393      6.124121 
     51         C     -4.912077     -4.474522      4.523429 
     52         H     -4.404079     -4.891556      5.408057 
     53         H     -5.954008     -4.272647      4.816504 
     54         C     -2.376280      3.437315     -3.055502 
     55         H     -3.199017      3.695073     -2.369065 
     56         H     -1.451156      3.805606     -2.586798 
     57         C     -3.024575     -0.616975     -6.034437 
     58         H     -2.796318      0.066960     -6.864438 
     59         H     -2.503392     -1.567732     -6.218963 
     60         C     -6.753237      0.452732     -4.221131 
     61         H     -6.036601      0.699158     -5.023003 
     62         H     -7.034534     -0.602479     -4.349397 
     63         C     -5.590402      3.621466     -0.436718 
     64         C      2.176886     -0.800902      1.705451 
     65         C      1.312171      1.380001      3.127548 
     66         H      2.003504      1.887769      2.443469 
     67         H      1.820954      1.038953      4.039095 
     68         H      0.454154      2.024059      3.360149 
     69         H      2.694311     -0.062321      1.081176 
     70         H      1.911645     -1.694289      1.127988 
     71         H      2.776966     -1.080418      2.581513 
     72         O     -0.036250      0.432223      0.988735 
     73         O     -1.084443      2.849420      1.782570 
     74         O     -2.447596      3.308295      2.224503 
     75         C     -2.403439      4.736569      2.505650 
     76         C     -3.844729      5.022153      2.952551 
     77         C     -2.048309      5.502994      1.233438 
     78         C     -1.432929      4.964935      3.666850 
     79         H     -4.546508      4.796991      2.138592 
     80         H     -3.932470      6.083220      3.220760 
     81         H     -4.103184      4.413440      3.828776 
     82         H     -2.741270      5.212470      0.432163 
     83         H     -1.025166      5.268707      0.916203 
     84         H     -2.141920      6.585439      1.389203 
     85         C     -0.750466      6.176454      3.833847 
     86         C     -1.245863      3.950649      4.619145 
     87         C     -0.389171      4.139212      5.704691 
     88         C      0.103729      6.370179      4.925623 
     89         C      0.290953      5.351965      5.863245 
     90         H     -0.875425      6.983887      3.111124 
     91         H      0.627609      7.321975      5.037719 
     92         H      0.963358      5.501064      6.710667 
     93         H     -0.248757      3.333767      6.428969 
     94         H     -1.762953      2.999078      4.484203 
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
    S 2.16
  subend
  surf Esurf
end

xc
  GGA PBE
  dispersion GRIMME3
end


