AnalyticalFreq
end

NumericalQuality Good

SCANFREQ -1000 0

atoms
      1         O     -5.171186      1.931229      1.825532 
      2         C     -5.895636      0.825538      2.157547 
      3         C     -7.305801      0.897386      2.210289 
      4         C     -8.013219     -0.246229      2.594842 
      5         C     -7.381018     -1.454463      2.926126 
      6         C     -5.985428     -1.497746      2.851717 
      7         C     -5.235328     -0.376744      2.475340 
      8         H     -1.396484     -1.292925      0.946880 
      9         H     -9.105343     -0.188719      2.633404 
     10         H     -5.458985     -2.426052      3.090890 
     11         H     -4.821510     -0.858267      0.082294 
     12        Ti     -3.713688      2.227693      0.676504 
     13         H     -1.391918     -0.054005      2.223425 
     14         O     -2.020365      2.457944      1.503053 
     15         N     -3.158811     -0.082454      1.092259 
     16         O     -4.110352      1.534992     -1.035065 
     17         C     -1.118051      2.085913      0.533517 
     18         C     -0.913719      0.710363      0.301035 
     19         C     -0.008226      0.301073     -0.678578 
     20         C      0.688766      1.236766     -1.449745 
     21         C      0.489440      2.601200     -1.180723 
     22         C     -0.395365      3.057288     -0.198678 
     23         C     -1.668251     -0.249646      1.176542 
     24         H      0.126175     -0.766849     -0.865712 
     25         H      1.041699      3.342858     -1.765741 
     26         C     -3.404095      0.655781     -1.791366 
     27         C     -2.869916      1.068426     -3.029429 
     28         C     -2.159164      0.126488     -3.779587 
     29         C     -1.960380     -1.193470     -3.343280 
     30         C     -2.496375     -1.566569     -2.104433 
     31         C     -3.205282     -0.653210     -1.319430 
     32         H     -1.730653      0.439533     -4.736720 
     33         H     -2.337011     -2.580560     -1.725926 
     34         C     -3.728917     -0.987189      0.044866 
     35         H     -3.502624     -2.037804      0.301534 
     36         C     -3.736616     -0.430836      2.430479 
     37         H     -3.395514     -1.438955      2.726112 
     38         H     -3.306530      0.292271      3.142666 
     39         H     -4.106687      2.763641     -3.542952 
     40         H     -2.594447      3.181369     -2.741714 
     41         H     -7.721978      2.992908      2.528793 
     42         H     -7.566493     -3.562038      3.382728 
     43         H      0.999956      0.736459     -3.519180 
     44         H      0.124838      5.124679     -0.495065 
     45         H     -2.569876      2.659782     -4.452371 
     46         H     -1.248209     -1.977313     -5.233707 
     47         C     -8.021638      2.171189      1.860325 
     48         H     -7.784879      2.490007      0.833987 
     49         H     -9.108544      2.041682      1.941691 
     50         C     -8.185579     -2.655008      3.356775 
     51         H     -8.607516     -2.507866      4.363922 
     52         H     -9.031167     -2.834623      2.676006 
     53         C     -0.582483      4.519901      0.087417 
     54         H     -1.609890      4.830530     -0.150884 
     55         H     -0.437976      4.731900      1.157353 
     56         C      1.578092      0.793536     -2.581782 
     57         H      2.406571      1.496706     -2.746781 
     58         H      1.998239     -0.204777     -2.395762 
     59         C     -1.130712     -2.156080     -4.155422 
     60         H     -0.058848     -2.042296     -3.921307 
     61         H     -1.403592     -3.199888     -3.945568 
     62         C     -3.041934      2.492790     -3.475424 
     63         O     -3.817874      3.929018     -0.170776 
     64         O     -3.821950      4.539595      1.183454 
     65         C     -4.820861      5.637900      1.222867 
     66         C     -6.168139      5.187107      0.661312 
     67         C     -4.240571      6.783931      0.398222 
     68         C     -4.920712      5.918436      2.720673 
     69         H     -6.077368      4.955356     -0.406960 
     70         H     -6.901186      5.994413      0.794236 
     71         H     -6.525076      4.297551      1.187944 
     72         H     -4.082979      6.428917     -0.627947 
     73         H     -3.278721      7.118604      0.808354 
     74         H     -4.934855      7.634712      0.365378 
     75         C     -4.751873      7.204968      3.249632 
     76         C     -5.220446      4.861897      3.598568 
     77         C     -5.351550      5.090209      4.969073 
     78         C     -4.890711      7.435368      4.622779 
     79         C     -5.189912      6.379925      5.487486 
     80         H     -4.515399      8.043166      2.593616 
     81         H     -4.759044      8.445602      5.015883 
     82         H     -5.294722      6.559659      6.559504 
     83         H     -5.580133      4.256881      5.637146 
     84         H     -5.336045      3.851745      3.201958 
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
    N 1.83
    O 1.72
    Ti 1.992
  subend
  surf Esurf
end

xc
  GGA PBE
  dispersion GRIMME3
end


