AnalyticalFreq
end

NumericalQuality Good

SCANFREQ -1000 0

atoms
      1         O     -1.749473      0.607332      2.076672 
      2         C     -2.194182     -0.419889      2.812732 
      3         C     -2.404926     -0.229617      4.200992 
      4         C     -2.881555     -1.303536      4.955745 
      5         C     -3.155407     -2.561767      4.390214 
      6         C     -2.924353     -2.724867      3.020403 
      7         C     -2.440611     -1.676419      2.226515 
      8         H     -2.477754     -2.409846     -1.689828 
      9         H     -3.049283     -1.153480      6.027087 
     10         H     -3.117512     -3.694808      2.551906 
     11         H     -4.433782     -1.051691      0.991346 
     12        Ti     -2.040034      1.334643      0.341919 
     13         H     -1.118842     -1.282683     -1.471900 
     14         O     -2.002872      1.466320     -1.589346 
     15         N     -2.719916     -0.923807     -0.183030 
     16         O     -3.885313      1.665920      0.561232 
     17         C     -2.567638      0.863227     -2.654686 
     18         C     -2.718414     -0.535555     -2.687106 
     19         C     -3.317530     -1.142068     -3.794043 
     20         C     -3.784429     -0.387979     -4.876921 
     21         C     -3.624721      1.004832     -4.821398 
     22         C     -3.028081      1.650665     -3.733957 
     23         C     -2.218559     -1.346811     -1.531657 
     24         H     -3.441717     -2.229369     -3.797252 
     25         H     -3.993446      1.615738     -5.651357 
     26         C     -4.828625      1.359507     -0.365306 
     27         C     -5.611821      2.391026     -0.924653 
     28         C     -6.553220      2.051113     -1.900823 
     29         C     -6.745047      0.728755     -2.329715 
     30         C     -5.973736     -0.274695     -1.733404 
     31         C     -5.014619      0.019880     -0.760088 
     32         H     -7.147717      2.850088     -2.354899 
     33         H     -6.097096     -1.312575     -2.055153 
     34         C     -4.212151     -1.060576     -0.087642 
     35         H     -4.506382     -2.050663     -0.481057 
     36         C     -2.098759     -1.891056      0.782939 
     37         H     -2.378551     -2.919909      0.489915 
     38         H     -1.013290     -1.791247      0.641241 
     39         H     -5.659456      3.933897      0.588443 
     40         H     -4.333590      4.085986     -0.555563 
     41         O      0.058430      0.470537     -0.207817 
     42         H     -1.035856      1.359855      4.697399 
     43         H     -3.725454     -4.630561      4.670236 
     44         H     -5.568086     -1.180946     -5.808818 
     45         H     -3.274233      3.618122     -4.583203 
     46         H     -5.995331      4.510375     -1.067553 
     47         H     -8.534100      1.120655     -3.491899 
     48         C     -2.102955      1.110994      4.809812 
     49         H     -2.657730      1.911505      4.296974 
     50         H     -2.355820      1.127683      5.878192 
     51         C     -3.690278     -3.690117      5.237155 
     52         H     -3.065911     -3.853106      6.129354 
     53         H     -4.710455     -3.474689      5.593439 
     54         C     -2.909123      3.146652     -3.661260 
     55         H     -3.495245      3.533952     -2.813245 
     56         H     -1.867935      3.460684     -3.491136 
     57         C     -4.496502     -1.045976     -6.032982 
     58         H     -4.427498     -0.438530     -6.946450 
     59         H     -4.082397     -2.041636     -6.248249 
     60         C     -7.698213      0.407395     -3.452689 
     61         H     -7.178790      0.453695     -4.424874 
     62         H     -8.112878     -0.605985     -3.351959 
     63         C     -5.394848      3.808621     -0.473601 
     64         O      1.066859      1.001629      0.783073 
     65         H      0.251766      1.036322     -0.991477 
     66         O     -1.278010      2.945512      0.650030 
     67         C      2.156749      0.033510      0.968436 
     68         C      2.921980     -0.181005     -0.339687 
     69         C      1.603823     -1.284445      1.499537 
     70         C      2.973367      0.826961      1.993742 
     71         H      2.271793     -0.665511     -1.081354 
     72         H      3.785191     -0.836890     -0.160896 
     73         H      3.287465      0.768164     -0.751855 
     74         H      1.049307     -1.791394      0.700490 
     75         H      0.926409     -1.115115      2.346571 
     76         H      2.420709     -1.949634      1.809622 
     77         C      3.197129      0.351627      3.293110 
     78         C      3.485481      2.087302      1.640363 
     79         C      4.212706      2.845449      2.556847 
     80         C      3.937864      1.105238      4.208367 
     81         C      4.447081      2.353636      3.844167 
     82         H      2.800699     -0.614845      3.603312 
     83         H      4.110231      0.714061      5.213075 
     84         H      5.014111      2.946929      4.564429 
     85         H      4.584316      3.830655      2.269990 
     86         H      3.294290      2.491946      0.646180 
     87         C     -0.540805      4.132233      0.401772 
     88         C     -1.560005      5.239150      0.080937 
     89         C      0.393327      3.893313     -0.798324 
     90         C      0.273667      4.481790      1.654042 
     91         H     -2.120921      4.963145     -0.822766 
     92         H     -1.057995      6.200576     -0.093362 
     93         H     -2.262627      5.351848      0.917195 
     94         H     -0.201932      3.547715     -1.654578 
     95         H      1.143285      3.134683     -0.536974 
     96         H      0.917665      4.817526     -1.076666 
     97         C      1.058812      5.644561      1.691268 
     98         C      0.259611      3.641413      2.774663 
     99         C      1.005092      3.963867      3.911870 
    100         C      1.804449      5.966746      2.828454 
    101         C      1.777861      5.126919      3.946435 
    102         H      1.092624      6.311450      0.826407 
    103         H      2.409426      6.876064      2.839387 
    104         H      2.365519      5.373878      4.833188 
    105         H      0.994127      3.291130      4.772490 
    106         H     -0.328700      2.724636      2.739575 
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


