ATOMS
1  O        -5.804359    1.476291    1.596013  R=1.72
2  C        -6.391688    0.283225    1.789810  R=2.00
3  C        -7.799237    0.237156    1.660501  R=2.00
4  C        -8.425724   -0.998143    1.814767  R=2.00
5  C        -7.707234   -2.170631    2.091860  R=2.00
6  C        -6.314029   -2.083447    2.212957  R=2.00
7  C        -5.635355   -0.872287    2.077712  R=2.00
8  H        -1.610701   -1.031475    2.015281  R=1.30
9  H        -9.511413   -1.050276    1.706943  R=1.30
10 H        -5.735317   -2.985181    2.425499  R=1.30
11 H        -4.498341   -1.238377   -0.077383  R=1.30
12 W        -4.297567    2.328883    0.851863  R=1.992
13 H        -2.027525    0.552840    2.714879  R=1.30
14 O        -2.455092    2.492545    0.482294  R=1.72
15 N        -3.371663   -0.101953    1.262555  R=1.83
16 O        -4.587533    1.414615   -0.830643  R=1.72
17 C        -1.270456    1.886118    0.258747  R=2.00
18 C        -0.988142    0.639808    0.847493  R=2.00
19 C         0.245449    0.050102    0.583015  R=2.00
20 C         1.191500    0.663074   -0.249634  R=2.00
21 C         0.874054    1.904676   -0.817233  R=2.00
22 C        -0.345885    2.539045   -0.584118  R=2.00
23 C        -1.971251   -0.015394    1.773515  R=2.00
24 H         0.470426   -0.920570    1.030275  R=1.30
25 H         1.599670    2.394781   -1.470378  R=1.30
26 C        -3.628807    0.882915   -1.638731  R=2.00
27 C        -3.310146    1.524844   -2.849049  R=2.00
28 C        -2.291686    0.963269   -3.624091  R=2.00
29 C        -1.608900   -0.199252   -3.238466  R=2.00
30 C        -1.986270   -0.827875   -2.045722  R=2.00
31 C        -2.988032   -0.296712   -1.235300  R=2.00
32 H        -2.011454    1.460745   -4.555854  R=1.30
33 H        -1.470051   -1.734902   -1.723421  R=1.30
34 C        -3.440481   -0.955485    0.033385  R=2.00
35 H        -2.866701   -1.882557    0.208371  R=1.30
36 C        -4.156713   -0.800710    2.324800  R=2.00
37 H        -3.763062   -1.825523    2.450450  R=1.30
38 H        -3.975377   -0.250228    3.257541  R=1.30
39 H        -5.105956    2.570622   -3.421936  R=1.30
40 H        -3.989286    3.540339   -2.467774  R=1.30
41 O        -5.072133    3.750749    0.278570  R=1.72
42 H        -8.399885    2.253913    2.124339  R=1.30
43 H        -8.569490   -3.688800    3.351348  R=1.30
44 H         2.822336   -0.661766    0.262359  R=1.30
45 H         0.162696    4.275706   -1.744681  R=1.30
46 H        -3.615844    3.191761   -4.177866  R=1.30
47 H        -0.549953   -0.446946   -5.111028  R=1.30
48 C        -8.562222    1.491217    1.348854  R=2.00
49 H        -8.223307    1.933388    0.400381  R=1.30
50 H        -9.636571    1.286015    1.276711  R=1.30
51 C        -8.413502   -3.484920    2.279968  R=2.00
52 H        -9.398949   -3.484512    1.797137  R=1.30
53 H        -7.822208   -4.318102    1.876736  R=1.30
54 C        -0.700435    3.850067   -1.219934  R=2.00
55 H        -1.514957    3.716343   -1.947602  R=1.30
56 H        -1.057445    4.573252   -0.473710  R=1.30
57 C         2.495387   -0.017495   -0.564151  R=2.00
58 H         2.391591   -0.657240   -1.455534  R=1.30
59 H         3.288202    0.711424   -0.776970  R=1.30
60 C        -0.458424   -0.726548   -4.053344  R=2.00
61 H         0.493074   -0.310655   -3.683899  R=1.30
62 H        -0.384053   -1.820109   -3.985670  R=1.30
63 C        -4.037644    2.774544   -3.255659  R=2.00
64 Cl       -3.710251    1.998860    4.066296  R=2.05
65 O        -4.507333    5.249071    2.379962  R=1.72
66 O        -3.560363    4.132941    2.305648  R=1.72
67 H        -3.680175    3.638763    3.196425  R=1.30
68 H        -4.993941    5.082745    1.532673  R=1.30
END


TSRC
    DIST 67 64 -1.0
    DIST 66 12 -1.0
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

GEOMETRY
    transitionstate mode=1
    optim Delocalized
    iterations 500
    step  rad=0.01
    converge  e=0.0001
END

SCF
converge 1e-8
END

AnalyticalFreq
END

ScanFreq -1000 0

NumericalQuality Good

NOPRINT LOGFILE

