AnalyticalFreq
end

NumericalQuality Good

SCANFREQ -1000 0

atoms
      1         O     -1.821332      0.260503      2.823709 
      2         C     -2.456598     -0.831444      3.280525 
      3         C     -2.984938     -0.828685      4.593750 
      4         C     -3.651478     -1.969944      5.046949 
      5         C     -3.816091     -3.116011      4.249009 
      6         C     -3.290538     -3.088237      2.953263 
      7         C     -2.610900     -1.965964      2.458974 
      8         H     -2.140764     -2.133902     -1.480856 
      9         H     -4.068201     -1.962836      6.059559 
     10         H     -3.413752     -3.958868      2.301565 
     11         H     -4.390403     -1.136420      1.114412 
     12        Hf     -1.880157      1.344843      1.113312 
     13         H     -0.814308     -1.061803     -0.983784 
     14         O     -1.727191      1.730963     -0.880530 
     15         N     -2.548145     -0.859219      0.174624 
     16         O     -3.873104      1.603074      1.195544 
     17         C     -2.153404      1.236601     -2.063926 
     18         C     -2.277097     -0.151490     -2.259322 
     19         C     -2.740071     -0.633328     -3.488408 
     20         C     -3.088703      0.229515     -4.533017 
     21         C     -2.958359      1.609008     -4.311630 
     22         C     -2.500560      2.132836     -3.098890 
     23         C     -1.900737     -1.103573     -1.159961 
     24         H     -2.848527     -1.713939     -3.622706 
     25         H     -3.238236      2.305426     -5.108671 
     26         C     -4.669581      1.447914      0.102633 
     27         C     -5.364759      2.561434     -0.412963 
     28         C     -6.154089      2.382007     -1.553094 
     29         C     -6.274314      1.138478     -2.193041 
     30         C     -5.582319      0.051098     -1.650025 
     31         C     -4.773765      0.186253     -0.516350 
     32         H     -6.678294      3.249008     -1.967891 
     33         H     -5.641414     -0.924066     -2.141613 
     34         C     -4.045857     -0.990753      0.079651 
     35         H     -4.286254     -1.909359     -0.485336 
     36         C     -2.028637     -1.956077      1.074684 
     37         H     -2.220233     -2.931144      0.591334 
     38         H     -0.936731     -1.815284      1.118975 
     39         H     -5.561311      3.879856      1.292871 
     40         H     -4.135825      4.178421      0.310393 
     41         S      1.451061      0.779949     -0.043649 
     42         H     -1.763376      0.641862      5.598419 
     43         H     -4.735070     -5.057434      3.979851 
     44         H     -4.753454     -0.290979     -5.814667 
     45         H     -2.697974      4.182739     -3.742484 
     46         H     -5.743535      4.683088     -0.293137 
     47         H     -7.908377      1.691937     -3.509908 
     48         C     -2.827091      0.404003      5.440850 
     49         H     -3.259939      1.284420      4.940342 
     50         H     -3.308801      0.276681      6.419453 
     51         C     -4.533881     -4.332577      4.780828 
     52         H     -3.937172     -4.845365      5.552787 
     53         H     -5.494811     -4.061159      5.244367 
     54         C     -2.417598      3.612868     -2.846848 
     55         H     -3.090528      3.897500     -2.022590 
     56         H     -1.405131      3.917269     -2.538311 
     57         C     -3.650381     -0.300511     -5.829306 
     58         H     -3.332313      0.309732     -6.687240 
     59         H     -3.334708     -1.337983     -6.009371 
     60         C     -7.054982      0.999129     -3.476528 
     61         H     -6.413129      1.224404     -4.344997 
     62         H     -7.435334     -0.023812     -3.608891 
     63         C     -5.200306      3.899975      0.252437 
     64         C      1.351002      2.389434     -0.803816 
     65         C      2.934954      0.805628      0.942790 
     66         H      2.841785      1.596649      1.695872 
     67         H      3.786001      0.975783      0.273312 
     68         H      2.998815     -0.181574      1.416901 
     69         H      1.416681      3.151948     -0.019214 
     70         H      0.363862      2.419256     -1.284984 
     71         H      2.172153      2.472248     -1.524509 
     72         O      1.557540     -0.248015     -1.083557 
     73         O      0.328545      0.635048      0.938362 
     74         O     -1.292529      3.050452      1.814921 
     75         C     -0.828924      4.272519      2.343763 
     76         C     -0.715353      5.285169      1.189095 
     77         C      0.543992      4.004373      2.985911 
     78         C     -1.816750      4.811931      3.390501 
     79         H     -0.010610      4.914534      0.431309 
     80         H     -0.364601      6.261390      1.551106 
     81         H     -1.698161      5.416030      0.716009 
     82         H      1.234688      3.613541      2.224192 
     83         H      0.439581      3.252490      3.779421 
     84         H      0.985438      4.914958      3.411699 
     85         C     -1.481732      5.934094      4.166378 
     86         C     -3.076134      4.226890      3.572273 
     87         C     -3.974488      4.744415      4.511543 
     88         C     -2.375990      6.451140      5.106282 
     89         C     -3.629684      5.856196      5.284346 
     90         H     -0.511649      6.419508      4.038391 
     91         H     -2.091780      7.322537      5.700402 
     92         H     -4.330771      6.259515      6.018109 
     93         H     -4.952093      4.273143      4.637860 
     94         H     -3.362703      3.365842      2.968593 
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


