ATOMS
1  O        -6.050117    1.192054    0.935646     R=1.72
2  C        -6.529474    0.020582    1.514814     R=2.00
3  C        -7.904927   -0.252360    1.424225     R=2.00
4  C        -8.381714   -1.418944    2.019552     R=2.00
5  C        -7.530698   -2.304796    2.695379     R=2.00
6  C        -6.170972   -1.996947    2.741083     R=2.00
7  C        -5.635273   -0.837805    2.156923     R=2.00
8  H        -1.638849   -1.017861    1.427384     R=1.30
9  H        -9.449277   -1.640007    1.952540     R=1.30
10 H        -5.484451   -2.684640    3.240049     R=1.30
11 H        -4.807265   -0.755160   -0.207145     R=1.30
12 V        -4.087974    2.333997    0.918594     R=1.908
13 H        -1.907457    0.326976    2.552717     R=1.30
14 O        -2.311219    2.849654    1.340143     R=1.72
15 N        -3.453574    0.066922    1.164594     R=1.83
16 O        -3.722013    1.935992   -0.852339     R=1.72
17 C        -1.277872    2.297983    0.636047     R=2.00
18 C        -1.080561    0.905337    0.662690     R=2.00
19 C        -0.024116    0.360474   -0.070734     R=2.00
20 C         0.823326    1.162741   -0.840319     R=2.00
21 C         0.604769    2.546845   -0.836998     R=2.00
22 C        -0.432509    3.138168   -0.110567     R=2.00
23 C        -1.979702    0.028958    1.498108     R=2.00
24 H         0.116415   -0.722735   -0.067225     R=1.30
25 H         1.256037    3.190496   -1.434266     R=1.30
26 C        -3.116516    1.059027   -1.661054     R=2.00
27 C        -2.546320    1.517700   -2.871104     R=2.00
28 C        -1.897862    0.587219   -3.684419     R=2.00
29 C        -1.797475   -0.769443   -3.344701     R=2.00
30 C        -2.389779   -1.195694   -2.149423     R=2.00
31 C        -3.041354   -0.300252   -1.304461     R=2.00
32 H        -1.444581    0.936189   -4.615863     R=1.30
33 H        -2.329936   -2.248165   -1.861292     R=1.30
34 C        -3.719205   -0.762610   -0.052877     R=2.00
35 H        -3.430304   -1.806942    0.160792     R=1.30
36 C        -4.149556   -0.601601    2.308556     R=2.00
37 H        -3.676931   -1.586506    2.472039     R=1.30
38 H        -3.953843    0.008731    3.199057     R=1.30
39 H        -3.646363    3.354044   -3.134152     R=1.30
40 H        -2.003068    3.568309   -2.535748     R=1.30
41 O        -5.015516    3.622526    0.633125     R=1.72
42 H        -8.812766    1.699691    1.174374     R=1.30
43 H        -7.267626   -4.222174    3.660461     R=1.30
44 H         1.487418    0.301612   -2.699089     R=1.30
45 H        -0.000545    5.125622   -0.822387     R=1.30
46 H        -2.261018    3.148001   -4.247631     R=1.30
47 H        -1.063635   -1.428062   -5.271501     R=1.30
48 C        -8.815589    0.704349    0.703403     R=2.00
49 H        -8.527234    0.836394   -0.354505     R=1.30
50 H        -9.846700    0.333504    0.705240     R=1.30
51 C        -8.075383   -3.547339    3.350018     R=2.00
52 H        -8.663980   -3.293581    4.244915     R=1.30
53 H        -8.741923   -4.096356    2.669913     R=1.30
54 C        -0.678057    4.620508   -0.122991     R=2.00
55 H        -1.716170    4.843630   -0.410664     R=1.30
56 H        -0.534476    5.056430    0.876981     R=1.30
57 C         1.893210    0.548224   -1.704494     R=2.00
58 H         2.736506    1.235410   -1.855104     R=1.30
59 H         2.277891   -0.383681   -1.268742     R=1.30
60 C        -1.033912   -1.730777   -4.216258     R=2.00
61 H         0.026501   -1.768864   -3.917858     R=1.30
62 H        -1.431128   -2.751469   -4.135199     R=1.30
63 C        -2.619502    2.973540   -3.225887     R=2.00
64 O        -4.349036    2.374368    2.796163     R=1.72
65 O        -3.236320    2.070328    3.660457     R=1.72
66 H        -2.497285    2.405883    3.079198     R=1.30
67 H        -6.697810    1.551652    0.281472     R=1.30
END

SOLVATION
    Surf Esurf
    Solvent name=Chloroform cav0=0.0 cav1=0.0067639
    Charged method=CONJ
    C-Mat POT
    SCF VAR ALL 
    CSMRSP
END

BASIS
type TZ2P
core Small
createoutput None
END

XC
GGA PBE
DISPERSION Grimme3
END

RELATIVISTIC Scalar ZORA



SCANFREQ -1000 0

GEOMETRY
    step  rad=0.05
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

