ATOMS
1 O      -5.885462000000       1.448979000000       1.577871000000     R=1.72
2 C      -6.442020000000       0.273652000000       1.910178000000     R=2.00
3 C      -7.843121000000       0.114512000000       1.835234000000     R=2.00
4 C      -8.386004000000      -1.124887000000       2.179882000000     R=2.00
5 C      -7.592985000000      -2.208374000000       2.589985000000     R=2.00
6 C      -6.208948000000      -2.020969000000       2.645795000000     R=2.00
7 C      -5.623215000000      -0.793477000000       2.317187000000     R=2.00
8 H      -1.713790000000      -1.194521000000       1.418631000000     R=1.30
9 H      -9.470449000000      -1.252553000000       2.119564000000     R=1.30
10 H      -5.563873000000      -2.848224000000       2.952990000000     R=1.30
11 H      -4.957669000000      -0.668478000000      -0.059200000000     R=1.30
12 Hf      -4.179044000000       2.321787000000       0.950925000000     R=2.108
13 H      -1.857128000000       0.159223000000       2.563594000000     R=1.30
14 O      -2.250470000000       2.642176000000       1.442617000000     R=1.72
15 N      -3.458341000000       0.015569000000       1.233677000000     R=1.83
16 O      -4.074206000000       1.917982000000      -1.010752000000     R=1.72
17 C      -1.231552000000       2.110218000000       0.713072000000     R=2.00
18 C      -1.068709000000       0.715823000000       0.669262000000     R=2.00
19 C      -0.043982000000       0.167657000000      -0.103981000000     R=2.00
20 C       0.816895000000       0.977592000000      -0.849387000000     R=2.00
21 C       0.636658000000       2.366317000000      -0.781446000000     R=2.00
22 C      -0.371940000000       2.956413000000      -0.014388000000     R=2.00
23 C      -1.982245000000      -0.128783000000       1.508657000000     R=2.00
24 H       0.061768000000      -0.918760000000      -0.147990000000     R=1.30
25 H       1.296665000000       3.016965000000      -1.361975000000     R=1.30
26 C      -3.352777000000       1.010323000000      -1.713418000000     R=2.00
27 C      -2.706307000000       1.427927000000      -2.896491000000     R=2.00
28 C      -1.965950000000       0.492073000000      -3.620754000000     R=2.00
29 C      -1.838220000000      -0.843254000000      -3.214006000000     R=2.00
30 C      -2.468870000000      -1.223422000000      -2.027737000000     R=2.00
31 C      -3.215139000000      -0.318202000000      -1.265800000000     R=2.00
32 H      -1.455228000000       0.823235000000      -4.529301000000     R=1.30
33 H      -2.358370000000      -2.248320000000      -1.664089000000     R=1.30
34 C      -3.863848000000      -0.763072000000       0.013945000000     R=2.00
35 H      -3.641045000000      -1.829555000000       0.189455000000     R=1.30
36 C      -4.143782000000      -0.579136000000       2.443338000000     R=2.00
37 H      -3.659296000000      -1.542435000000       2.675099000000     R=1.30
38 H      -3.930876000000       0.107012000000       3.281718000000     R=1.30
39 H      -3.837745000000       3.200081000000      -3.396399000000     R=1.30
40 H      -2.321270000000       3.515945000000      -2.557743000000     R=1.30
41 H      -5.858681000000       4.411900000000       0.195619000000     R=1.30
42 H      -8.541730000000       2.152553000000       2.007744000000     R=1.30
43 H      -7.460256000000      -4.298396000000       3.132383000000     R=1.30
44 H       1.415204000000       0.128015000000      -2.737936000000     R=1.30
45 H       0.168749000000       4.965231000000      -0.579167000000     R=1.30
46 H      -2.289143000000       3.031965000000      -4.273679000000     R=1.30
47 H      -0.728805000000      -2.688921000000      -3.417348000000     R=1.30
48 C      -8.694947000000       1.264499000000       1.376318000000     R=2.00
49 H      -8.429850000000       1.567375000000       0.351826000000     R=1.30
50 H      -9.759245000000       0.999642000000       1.397324000000     R=1.30
51 C      -8.222745000000      -3.527437000000       2.960657000000     R=2.00
52 H      -8.823090000000      -3.439530000000       3.879429000000     R=1.30
53 H      -8.897384000000      -3.885932000000       2.169261000000     R=1.30
54 C      -0.581708000000       4.444044000000       0.028118000000     R=2.00
55 H      -1.581413000000       4.713784000000      -0.347035000000     R=1.30
56 H      -0.529611000000       4.825872000000       1.058541000000     R=1.30
57 C       1.855491000000       0.371157000000      -1.757198000000     R=2.00
58 H       2.692017000000       1.060880000000      -1.932973000000     R=1.30
59 H       2.259192000000      -0.562919000000      -1.342764000000     R=1.30
60 C      -1.038823000000      -1.829352000000      -4.026583000000     R=2.00
61 H      -1.623076000000      -2.219202000000      -4.875369000000     R=1.30
62 H      -0.135425000000      -1.362884000000      -4.444679000000     R=1.30
63 C      -2.792768000000       2.868192000000      -3.312868000000     R=2.00
64 H      -4.740068000000       5.549515000000       4.449928000000     R=1.30
65 O      -4.759647000000       4.036572000000       1.901541000000     R=1.72
66 O      -4.885214000000       4.344729000000       0.267644000000     R=1.72
67 S      -4.660694000000       3.190283000000       4.127566000000     R=2.16
68 C      -6.435450000000       3.168024000000       4.458898000000     R=2.00
69 C      -4.214824000000       4.731133000000       4.955708000000     R=2.00
70 H      -6.596374000000       3.192244000000       5.543304000000     R=1.30
71 H      -6.814865000000       2.238944000000       4.020111000000     R=1.30
72 H      -6.883631000000       4.033452000000       3.958011000000     R=1.30
73 H      -3.131684000000       4.845447000000       4.838672000000     R=1.30
74 H      -4.492058000000       4.659249000000       6.014551000000     R=1.30
75 O      -4.031695000000       2.046106000000       4.883926000000     R=1.72
END


SOLVATION
    Surf Esurf
    Solv 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

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

