AnalyticalFreq
end

NumericalQuality Good

SCANFREQ -1000 0

atoms
      1         O     -5.578464      1.769666      1.339637 
      2         C     -6.301661      0.652279      1.611918 
      3         C     -7.705910      0.682466      1.461705 
      4         C     -8.424884     -0.471779      1.786899 
      5         C     -7.805365     -1.645489      2.247351 
      6         C     -6.412938     -1.639938      2.387102 
      7         C     -5.653356     -0.504103      2.082565 
      8         H     -1.509803     -1.109105      1.423524 
      9         H     -9.513520     -0.453025      1.676431 
     10         H     -5.900542     -2.535939      2.748984 
     11         H     -4.719159     -1.146528     -0.156798 
     12        Ti     -4.058157      2.097898      0.293789 
     13         H     -1.891557      0.247794      2.508619 
     14         O     -2.572155      2.610315      1.343588 
     15         N     -3.381062     -0.119058      1.080332 
     16         O     -3.967468      1.222920     -1.370646 
     17         C     -1.465286      2.216790      0.624385 
     18         C     -1.100079      0.854913      0.632676 
     19         C      0.027328      0.445528     -0.081805 
     20         C      0.784379      1.357021     -0.825842 
     21         C      0.399795      2.707609     -0.814652 
     22         C     -0.711385      3.166883     -0.100618 
     23         C     -1.928301     -0.089233      1.461613 
     24         H      0.296842     -0.613497     -0.084967 
     25         H      0.982545      3.431333     -1.392556 
     26         C     -3.059094      0.342056     -1.867643 
     27         C     -2.302839      0.689751     -3.006318 
     28         C     -1.381787     -0.244196     -3.490357 
     29         C     -1.186228     -1.495478     -2.884709 
     30         C     -1.945525     -1.803008     -1.749389 
     31         C     -2.870212     -0.894281     -1.227055 
     32         H     -0.781825      0.022893     -4.365637 
     33         H     -1.796212     -2.759379     -1.239521 
     34         C     -3.634630     -1.159890      0.035318 
     35         H     -3.375243     -2.156768      0.436600 
     36         C     -4.169023     -0.460326      2.306244 
     37         H     -3.823252     -1.428426      2.712343 
     38         H     -3.931871      0.320348      3.046720 
     39         H     -3.497045      2.193193     -4.002975 
     40         H     -2.291188      2.834206     -2.882275 
     41         O     -4.544668      3.741477     -0.342916 
     42         H     -8.030438      2.819300      1.510665 
     43         H     -7.987517     -3.698370      2.909810 
     44         H      1.585005      0.615584     -2.681460 
     45         H     -0.518804      5.194924     -0.803654 
     46         H     -1.773239      2.188823     -4.463929 
     47         H     -0.021832     -2.370438     -4.489714 
     48         C     -8.384948      1.930161      0.970363 
     49         H     -8.158270      2.112001     -0.091855 
     50         H     -9.474712      1.852657      1.077808 
     51         C     -8.625882     -2.864890      2.586817 
     52         H     -9.339357     -2.650686      3.398027 
     53         H     -9.215656     -3.203171      1.720815 
     54         C     -1.103807      4.618141     -0.075335 
     55         H     -2.173910      4.739366     -0.294527 
     56         H     -0.936043      5.051143      0.923873 
     57         C      1.938896      0.889649     -1.673460 
     58         H      2.698300      1.675087     -1.791966 
     59         H      2.419702     -0.000331     -1.243136 
     60         C     -0.134369     -2.446331     -3.398802 
     61         H      0.848834     -2.219757     -2.953097 
     62         H     -0.376005     -3.488567     -3.146955 
     63         C     -2.472061      2.046902     -3.629387 
     64         C     -5.405762      4.490470     -1.198962 
     65         C     -6.128419      3.526918     -2.153792 
     66         C     -4.517027      5.467552     -1.987422 
     67         C     -6.420471      5.267712     -0.347791 
     68         H     -5.388504      2.959740     -2.731163 
     69         H     -6.782466      4.073898     -2.845525 
     70         H     -6.739816      2.818100     -1.579772 
     71         H     -3.776988      4.897172     -2.565780 
     72         H     -3.991276      6.141409     -1.297702 
     73         H     -5.117634      6.074119     -2.678879 
     74         C     -7.393549      6.068888     -0.967805 
     75         C     -6.402532      5.201925      1.050348 
     76         C     -7.334760      5.913587      1.812869 
     77         C     -8.325685      6.780578     -0.209126 
     78         C     -8.300939      6.705693      1.188013 
     79         H     -7.431185      6.142325     -2.057107 
     80         H     -9.074084      7.397370     -0.711537 
     81         H     -9.029475      7.261283      1.782353 
     82         H     -7.304455      5.844140      2.902724 
     83         H     -5.658158      4.576958      1.541557 
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


