ATOMS
1 C      -2.688561000000       1.209958000000      -0.220598000000     R=2.00
2 C      -3.148849000000       1.204953000000      -1.554417000000     R=2.00
3 C      -4.429708000000       1.686421000000      -1.844731000000     R=2.00
4 C      -5.273719000000       2.185876000000      -0.848820000000     R=2.00
5 C      -4.803024000000       2.162119000000       0.471721000000     R=2.00
6 C      -3.536294000000       1.680325000000       0.810287000000     R=2.00
7 C      -2.266091000000       0.692935000000      -2.658456000000     R=2.00
8 C      -1.338310000000      -3.269342000000      -0.809132000000     R=2.00
9 C      -2.300791000000      -3.008935000000      -1.807640000000     R=2.00
10 C      -2.831820000000      -4.059830000000      -2.561239000000     R=2.00
11 C      -2.442334000000      -5.385795000000      -2.352016000000     R=2.00
12 C      -1.488937000000      -5.628147000000      -1.353450000000     R=2.00
13 C      -0.932484000000      -4.607243000000      -0.578078000000     R=2.00
14 C      -2.760924000000      -1.598998000000      -2.017815000000     R=2.00
15 C       0.890126000000       0.526626000000      -3.501595000000     R=2.00
16 C      -0.021947000000      -0.218772000000      -4.275336000000     R=2.00
17 C       0.025720000000      -0.127639000000      -5.671734000000     R=2.00
18 C       0.967598000000       0.666238000000      -6.331054000000     R=2.00
19 C       1.870640000000       1.393808000000      -5.541258000000     R=2.00
20 C       1.849097000000       1.346739000000      -4.146779000000     R=2.00
21 C      -1.008675000000      -1.155993000000      -3.631923000000     R=2.00
22 H      -4.775248000000       1.662649000000      -2.881830000000     R=1.30
23 C      -6.636156000000       2.740653000000      -1.179645000000     R=2.00
24 H      -5.452175000000       2.523903000000       1.274237000000     R=1.30
25 H      -2.851893000000       0.639242000000      -3.593443000000     R=1.30
26 H      -1.430705000000       1.385021000000      -2.834751000000     R=1.30
27 H      -1.160112000000      -6.655347000000      -1.171057000000     R=1.30
28 C      -3.036467000000      -6.517325000000      -3.152138000000     R=2.00
29 H      -0.335666000000       0.464851000000       2.647471000000     R=1.30
30 H      -3.536159000000      -1.573050000000      -2.804832000000     R=1.30
31 H      -3.213105000000      -1.209500000000      -1.094887000000     R=1.30
32 H      -0.699470000000      -0.698428000000      -6.258603000000     R=1.30
33 C       1.025349000000       0.732353000000      -7.836489000000     R=2.00
34 H       2.614631000000       2.029466000000      -6.029932000000     R=1.30
35 H      -1.793165000000      -1.406740000000      -4.369760000000     R=1.30
36 H      -0.511897000000      -2.101227000000      -3.363746000000     R=1.30
37 N      -1.663639000000      -0.651681000000      -2.388443000000     R=1.83
38 O      -1.465746000000       0.751343000000       0.081050000000     R=1.72
39 O       1.377029000000       0.516162000000       0.643649000000     R=1.72
40 O       0.859094000000       0.502239000000      -2.164513000000     R=1.72
41 O      -0.808589000000      -2.267369000000      -0.086953000000     R=1.72
42 Hf       0.027706000000      -0.428583000000      -0.572601000000     R=2.108
43 O       1.418121000000      -1.043417000000       1.173627000000     R=1.72
44 C       2.806480000000       2.148476000000      -3.311491000000     R=2.00
45 C      -3.076066000000       1.626118000000       2.239530000000     R=2.00
46 C       0.066435000000      -4.917993000000       0.500768000000     R=2.00
47 O       1.498015000000      -2.065250000000      -1.459245000000     R=1.72
48 H       1.408860000000      -2.803300000000      -0.827204000000     R=1.30
49 C       2.905859000000      -1.769088000000      -1.649303000000     R=2.00
50 H       3.332741000000      -1.350586000000      -0.728026000000     R=1.30
51 H       3.437925000000      -2.680494000000      -1.947225000000     R=1.30
52 H       2.958415000000      -1.026576000000      -2.449526000000     R=1.30
53 S       1.368756000000       2.938041000000       0.086555000000     R=2.16
54 C       3.135247000000       2.947273000000       0.488945000000     R=2.00
55 H       3.332471000000       2.183274000000       1.250321000000     R=1.30
56 H       3.673526000000       2.690837000000      -0.430529000000     R=1.30
57 H       3.449601000000       3.940547000000       0.833965000000     R=1.30
58 C       0.696351000000       3.338739000000       1.718278000000     R=2.00
59 H      -0.394846000000       3.322868000000       1.620128000000     R=1.30
60 H       1.013763000000       2.571431000000       2.435370000000     R=1.30
61 H       1.022904000000       4.334149000000       2.045252000000     R=1.30
62 H      -6.610473000000       3.839058000000      -1.262819000000     R=1.30
63 H      -7.370468000000       2.492881000000      -0.400244000000     R=1.30
64 H      -7.006129000000       2.348403000000      -2.136583000000     R=1.30
65 H      -2.127984000000       2.164863000000       2.378566000000     R=1.30
66 H      -3.826612000000       2.061822000000       2.910760000000     R=1.30
67 H      -2.885540000000       0.589374000000       2.553858000000     R=1.30
68 H       3.545408000000       2.662477000000      -3.938800000000     R=1.30
69 H       1.890682000000       0.174768000000      -8.228690000000     R=1.30
70 H       2.270279000000       2.901262000000      -2.713368000000     R=1.30
71 H       3.335364000000       1.507469000000      -2.590527000000     R=1.30
72 H       1.124341000000       1.769029000000      -8.189687000000     R=1.30
73 H       0.122020000000       0.302462000000      -8.289297000000     R=1.30
74 H      -3.568825000000      -3.829291000000      -3.335405000000     R=1.30
75 H      -3.521227000000      -6.147886000000      -4.065674000000     R=1.30
76 H      -3.797919000000      -7.061737000000      -2.571152000000     R=1.30
77 H      -2.269734000000      -7.249320000000      -3.443749000000     R=1.30
78 H       0.970212000000      -4.291294000000       0.437876000000     R=1.30
79 H       0.379597000000      -5.968414000000       0.458357000000     R=1.30
80 H      -0.356779000000      -4.724550000000       1.498102000000     R=1.30
81 C       1.238606000000      -1.027707000000       2.612070000000     R=2.00
82 H       1.125672000000       0.780367000000       4.735505000000     R=1.30
83 H       0.655877000000      -3.118042000000       2.587277000000     R=1.30
84 C      -0.172251000000      -0.569154000000       2.967466000000     R=2.00
85 H      -0.895445000000      -1.213716000000       2.450852000000     R=1.30
86 H      -0.358292000000      -0.647001000000       4.045843000000     R=1.30
87 C       1.444212000000      -2.494018000000       3.022478000000     R=2.00
88 H       2.423148000000      -2.857573000000       2.685047000000     R=1.30
89 H       1.400506000000      -2.573250000000       4.116835000000     R=1.30
90 C       2.346873000000      -0.165755000000       3.220965000000     R=2.00
91 C       3.644071000000      -0.249828000000       2.695236000000     R=2.00
92 C       4.685920000000       0.503570000000       3.231969000000     R=2.00
93 C       4.450507000000       1.359682000000       4.312558000000     R=2.00
94 C       3.165362000000       1.448116000000       4.846381000000     R=2.00
95 C       2.122423000000       0.689148000000       4.304892000000     R=2.00
96 H       3.824315000000      -0.893788000000       1.834432000000     R=1.30
97 H       5.685687000000       0.430168000000       2.800689000000     R=1.30
98 H       5.263426000000       1.954747000000       4.731018000000     R=1.30
99 H       2.965864000000       2.114782000000       5.686863000000     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=0.05
END

AnalyticalFreq
END

SCANFREQ -1000 0

NumericalQuality Good

NOPRINT LOGFILE

