ATOMS
1 C      -2.786365000000       1.116221000000      -0.453227000000     R=2.00
2 C      -2.994605000000       1.336861000000      -1.836791000000     R=2.00
3 C      -4.173558000000       1.942814000000      -2.270799000000     R=2.00
4 C      -5.155568000000       2.300404000000      -1.349912000000     R=2.00
5 C      -5.005169000000       1.932608000000      -0.009811000000     R=2.00
6 C      -3.857692000000       1.289010000000       0.472884000000     R=2.00
7 C      -1.983676000000       0.824652000000      -2.831271000000     R=2.00
8 C      -1.466255000000      -3.069353000000      -0.709003000000     R=2.00
9 C      -2.272807000000      -2.846403000000      -1.853223000000     R=2.00
10 C      -2.857335000000      -3.914009000000      -2.533296000000     R=2.00
11 C      -2.696267000000      -5.213000000000      -2.063448000000     R=2.00
12 C      -1.977324000000      -5.420955000000      -0.887002000000     R=2.00
13 C      -1.359502000000      -4.385971000000      -0.169085000000     R=2.00
14 C      -2.619093000000      -1.445599000000      -2.253285000000     R=2.00
15 C       1.175536000000       0.659279000000      -3.219426000000     R=2.00
16 C       0.468969000000      -0.221182000000      -4.072192000000     R=2.00
17 C       0.807438000000      -0.327141000000      -5.422956000000     R=2.00
18 C       1.848692000000       0.427705000000      -5.948227000000     R=2.00
19 C       2.514932000000       1.332032000000      -5.119280000000     R=2.00
20 C       2.197579000000       1.498677000000      -3.766398000000     R=2.00
21 C      -0.626355000000      -1.106448000000      -3.549788000000     R=2.00
22 H      -4.324968000000       2.114301000000      -3.338903000000     R=1.30
23 H      -4.556282000000      -1.270190000000       1.043417000000     R=1.30
24 H      -5.832034000000       2.127139000000       0.671240000000     R=1.30
25 H      -2.457475000000       0.777390000000      -3.827908000000     R=1.30
26 H      -1.119356000000       1.494483000000      -2.907515000000     R=1.30
27 H      -1.898290000000      -6.439518000000      -0.512407000000     R=1.30
28 H       0.948539000000       3.215907000000      -2.092143000000     R=1.30
29 H       0.746579000000       0.466947000000       3.361999000000     R=1.30
30 H      -3.230077000000      -1.468883000000      -3.174132000000     R=1.30
31 H      -3.240352000000      -0.999394000000      -1.465955000000     R=1.30
32 H       0.243756000000      -1.013404000000      -6.059059000000     R=1.30
33 H      -6.066142000000       2.802563000000      -1.678596000000     R=1.30
34 H       3.304399000000       1.940786000000      -5.555759000000     R=1.30
35 H      -1.276393000000      -1.395475000000      -4.396538000000     R=1.30
36 H      -0.206422000000      -2.044299000000      -3.148553000000     R=1.30
37 N      -1.465801000000      -0.532384000000      -2.470055000000     R=1.83
38 O      -1.591998000000       0.676982000000      -0.048585000000     R=1.72
39 O       0.970564000000       0.325711000000       0.901449000000     R=1.72
40 O       0.858916000000       0.705250000000      -1.914731000000     R=1.72
41 O      -0.862194000000      -2.006040000000      -0.151208000000     R=1.72
42 Hf      -0.081178000000      -0.331987000000      -0.582938000000     R=2.108
43 O       1.512588000000      -1.333856000000       1.476256000000     R=1.72
44 C       2.876178000000       2.603872000000      -2.943759000000     R=2.00
45 C      -3.835718000000       0.630620000000       1.866205000000     R=2.00
46 H       1.159560000000      -5.425267000000       0.071084000000     R=1.30
47 O       1.608695000000      -1.806636000000      -1.006027000000     R=1.72
48 H       1.865288000000      -1.778609000000      -0.027071000000     R=1.30
49 C       2.785043000000      -1.717281000000      -1.822550000000     R=2.00
50 H       3.261590000000      -0.731078000000      -1.745279000000     R=1.30
51 H       3.498879000000      -2.500802000000      -1.530693000000     R=1.30
52 H       2.483552000000      -1.877383000000      -2.863313000000     R=1.30
53 S       0.796468000000       2.619447000000       0.592975000000     R=2.16
54 C       2.183639000000       2.914118000000       1.707357000000     R=2.00
55 H       2.007980000000       2.412013000000       2.664681000000     R=1.30
56 H       3.076657000000       2.488842000000       1.240949000000     R=1.30
57 H       2.306212000000       3.994903000000       1.851764000000     R=1.30
58 C      -0.509515000000       3.380088000000       1.581958000000     R=2.00
59 H      -1.457775000000       3.206937000000       1.063598000000     R=1.30
60 H      -0.547298000000       2.936862000000       2.582368000000     R=1.30
61 H      -0.311208000000       4.458001000000       1.652379000000     R=1.30
62 H      -3.747298000000      -1.412813000000       2.624444000000     R=1.30
63 H      -6.019559000000       0.515443000000       2.122743000000     R=1.30
64 C      -3.719750000000      -0.897799000000       1.652539000000     R=2.00
65 H      -1.697871000000       0.888080000000       2.274327000000     R=1.30
66 H      -5.075370000000       0.394915000000       3.619300000000     R=1.30
67 H      -2.779627000000      -1.162908000000       1.156219000000     R=1.30
68 H       4.798054000000       2.621958000000      -4.014938000000     R=1.30
69 C      -5.133661000000       0.901710000000       2.645878000000     R=2.00
70 H       2.219577000000       4.448829000000      -1.970061000000     R=1.30
71 H       4.330893000000       1.348058000000      -1.914949000000     R=1.30
72 H      -5.281970000000       1.974722000000       2.835686000000     R=1.30
73 H      -2.696610000000       0.561877000000       3.709098000000     R=1.30
74 H      -3.457434000000      -3.712445000000      -3.423326000000     R=1.30
75 H       2.793371000000       1.506873000000      -1.036571000000     R=1.30
76 C       1.799613000000       3.662277000000      -2.615107000000     R=2.00
77 H       1.439815000000       4.130046000000      -3.542921000000     R=1.30
78 H       3.952558000000       2.861644000000      -1.069678000000     R=1.30
79 H      -3.144636000000      -6.056821000000      -2.589102000000     R=1.30
80 C       3.516442000000       2.041775000000      -1.659078000000     R=2.00
81 C       2.116895000000      -1.094867000000       2.730876000000     R=2.00
82 H       3.415203000000       0.344986000000       4.718998000000     R=1.30
83 H       1.696278000000      -3.147216000000       3.340723000000     R=1.30
84 C       1.065352000000      -0.525758000000       3.696761000000     R=2.00
85 H       0.189900000000      -1.186597000000       3.685949000000     R=1.30
86 H       1.441416000000      -0.463020000000       4.725322000000     R=1.30
87 C       2.566809000000      -2.492920000000       3.221264000000     R=2.00
88 H       3.260886000000      -2.944431000000       2.501052000000     R=1.30
89 H       3.079640000000      -2.389692000000       4.187139000000     R=1.30
90 C       3.374183000000      -0.218947000000       2.628082000000     R=2.00
91 C       4.055682000000      -0.097711000000       1.412641000000     R=2.00
92 C       5.229237000000       0.650229000000       1.312111000000     R=2.00
93 C       5.748918000000       1.297378000000       2.435223000000     R=2.00
94 C       5.084456000000       1.178003000000       3.657843000000     R=2.00
95 C       3.913006000000       0.423217000000       3.752087000000     R=2.00
96 H       3.641910000000      -0.573703000000       0.527609000000     R=1.30
97 H       5.732800000000       0.738085000000       0.348058000000     R=1.30
98 H       6.661957000000       1.889492000000       2.358962000000     R=1.30
99 H       5.478543000000       1.675644000000       4.545583000000     R=1.30
100 C      -2.662097000000       1.096127000000       2.747854000000     R=2.00
101 H      -2.736612000000       2.171967000000       2.957586000000     R=1.30
102 H       2.127391000000       0.337228000000      -6.998605000000     R=1.30
103 C       3.996952000000       3.315994000000      -3.722341000000     R=2.00
104 H       3.623259000000       3.818612000000      -4.625123000000     R=1.30
105 H       4.440737000000       4.086127000000      -3.075550000000     R=1.30
106 C      -0.605951000000      -4.709051000000       1.131600000000     R=2.00
107 C      -0.969626000000      -3.701696000000       2.242871000000     R=2.00
108 H      -0.499244000000      -4.011673000000       3.187869000000     R=1.30
109 H      -0.630669000000      -2.691453000000       1.999179000000     R=1.30
110 H      -2.057939000000      -3.679965000000       2.398900000000     R=1.30
111 C      -0.956556000000      -6.111342000000       1.666868000000     R=2.00
112 H      -2.036871000000      -6.224326000000       1.837964000000     R=1.30
113 H      -0.444159000000      -6.258723000000       2.627969000000     R=1.30
114 H      -0.624758000000      -6.914998000000       0.995198000000     R=1.30
115 C       0.909337000000      -4.685022000000       0.844873000000     R=2.00
116 H       1.226223000000      -3.698671000000       0.497341000000     R=1.30
117 H       1.475156000000      -4.933606000000       1.754327000000     R=1.30
END


TSRC
    DIST 53 39 -1.0
    DIST 39 43 1.0
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

GEOMETRY
    transitionstate
    step trustradius=0.025
END

AnalyticalFreq
End

SCANFREQ -1000 0

NumericalQuality Good

NOPRINT LOGFILE

