ATOMS
1 O      -5.768117000000       1.323213000000       1.535232000000     R=1.72
2 C      -6.306181000000       0.109050000000       1.696794000000     R=2.00
3 C      -7.679043000000      -0.078756000000       1.415257000000     R=2.00
4 C      -8.206871000000      -1.355379000000       1.602063000000     R=2.00
5 C      -7.432774000000      -2.436700000000       2.057576000000     R=2.00
6 C      -6.077800000000      -2.214213000000       2.322258000000     R=2.00
7 C      -5.505572000000      -0.951635000000       2.149719000000     R=2.00
8 H      -1.575690000000      -0.931934000000       2.101898000000     R=1.30
9 H      -9.264924000000      -1.516785000000       1.380052000000     R=1.30
10 H      -5.450160000000      -3.037587000000       2.671059000000     R=1.30
11 H      -4.495753000000      -1.079850000000       0.039505000000     R=1.30
12 V      -4.214332000000       2.108709000000       0.958992000000     R=1.908
13 H      -1.915891000000       0.686245000000       2.768629000000     R=1.30
14 O      -2.417793000000       2.535270000000       0.643744000000     R=1.72
15 N      -3.320093000000       0.026066000000       1.367276000000     R=1.83
16 O      -4.502413000000       1.674981000000      -0.778833000000     R=1.72
17 C      -1.265580000000       1.921056000000       0.285098000000     R=2.00
18 C      -0.943879000000       0.681197000000       0.855090000000     R=2.00
19 C       0.240563000000       0.045221000000       0.490088000000     R=2.00
20 C       1.115446000000       0.624173000000      -0.437540000000     R=2.00
21 C       0.771721000000       1.869131000000      -0.980910000000     R=2.00
22 C      -0.406600000000       2.540577000000      -0.642673000000     R=2.00
23 C      -1.897643000000       0.090362000000       1.843982000000     R=2.00
24 H       0.478457000000      -0.926826000000       0.928902000000     R=1.30
25 H       1.443558000000       2.335930000000      -1.705687000000     R=1.30
26 C      -3.636230000000       1.043660000000      -1.609009000000     R=2.00
27 C      -3.364891000000       1.603490000000      -2.871671000000     R=2.00
28 C      -2.422002000000       0.960924000000      -3.676730000000     R=2.00
29 C      -1.762288000000      -0.207464000000      -3.271412000000     R=2.00
30 C      -2.093223000000      -0.758578000000      -2.028944000000     R=2.00
31 C      -3.022260000000      -0.151138000000      -1.183711000000     R=2.00
32 H      -2.182994000000       1.398715000000      -4.649082000000     R=1.30
33 H      -1.597023000000      -1.672331000000      -1.695556000000     R=1.30
34 C      -3.434735000000      -0.798272000000       0.111492000000     R=2.00
35 H      -2.858803000000      -1.726416000000       0.259757000000     R=1.30
36 C      -4.073094000000      -0.669195000000       2.472117000000     R=2.00
37 H      -3.554760000000      -1.612464000000       2.709761000000     R=1.30
38 H      -3.993732000000      -0.003090000000       3.343577000000     R=1.30
39 H      -5.151418000000       2.684100000000      -3.411541000000     R=1.30
40 H      -3.959664000000       3.655634000000      -2.553623000000     R=1.30
41 O      -4.689076000000       3.695457000000       1.375505000000     R=1.72
42 H      -8.498322000000       1.899983000000       1.649937000000     R=1.30
43 H      -7.297615000000      -4.553267000000       2.480612000000     R=1.30
44 H       2.139731000000      -0.814609000000      -1.677962000000     R=1.30
45 H       0.042909000000       4.260215000000      -1.856586000000     R=1.30
46 H      -3.678744000000       3.217811000000      -4.261387000000     R=1.30
47 H      -0.848202000000      -0.625957000000      -5.189449000000     R=1.30
48 C      -8.503322000000       1.074927000000       0.922496000000     R=2.00
49 H      -8.090432000000       1.482648000000      -0.011847000000     R=1.30
50 H      -9.541097000000       0.768878000000       0.744754000000     R=1.30
51 C      -8.056430000000      -3.792899000000       2.256454000000     R=2.00
52 H      -8.775096000000      -3.777805000000       3.090242000000     R=1.30
53 H      -8.610031000000      -4.111626000000       1.361421000000     R=1.30
54 C      -0.780174000000       3.859160000000      -1.253229000000     R=2.00
55 H      -1.660987000000       3.746960000000      -1.902186000000     R=1.30
56 H      -1.049709000000       4.594984000000      -0.482718000000     R=1.30
57 C       2.364758000000      -0.094571000000      -0.874697000000     R=2.00
58 H       3.115853000000       0.605555000000      -1.263259000000     R=1.30
59 H       2.813460000000      -0.661546000000      -0.047747000000     R=1.30
60 C      -0.682511000000      -0.821292000000      -4.121769000000     R=2.00
61 H       0.299423000000      -0.396073000000      -3.858228000000     R=1.30
62 H      -0.618736000000      -1.907137000000      -3.971312000000     R=1.30
63 C      -4.070334000000       2.858041000000      -3.302384000000     R=2.00
64 O      -3.740462000000       2.563300000000       3.149218000000     R=1.72
65 O      -2.370213000000       3.046015000000       3.362063000000     R=1.72
66 H      -2.051813000000       3.115920000000       2.429336000000     R=1.30
67 H      -4.300617000000       3.453013000000       2.441245000000     R=1.30
END


TSRC
    DIST 64 67 1.0
    DIST 67 41 -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

NumericalQuality Good

AnalyticalFreq
End

SCANFREQ -1000 0 

NOPRINT LOGFILE

