ATOMS
1 O      -5.976593000000       1.269756000000       2.782248000000     R=1.72
2 C      -6.492849000000       0.039758000000       2.894361000000     R=2.00
3 C      -7.880716000000      -0.154318000000       2.701582000000     R=2.00
4 C      -8.398400000000      -1.444957000000       2.817853000000     R=2.00
5 C      -7.592202000000      -2.555787000000       3.113890000000     R=2.00
6 C      -6.223675000000      -2.336672000000       3.290993000000     R=2.00
7 C      -5.660826000000      -1.057783000000       3.192767000000     R=2.00
8 H      -1.689707000000      -1.152749000000       3.053964000000     R=1.30
9 H      -9.471403000000      -1.591914000000       2.664356000000     R=1.30
10 H      -5.567599000000      -3.182695000000       3.513345000000     R=1.30
11 H      -4.652419000000      -1.213316000000       1.029888000000     R=1.30
12 Ti      -4.283986000000       2.160832000000       2.068102000000     R=1.992
13 H      -2.014288000000       0.448749000000       3.753984000000     R=1.30
14 O      -2.337144000000       2.440028000000       1.628576000000     R=1.72
15 N      -3.431976000000      -0.161257000000       2.347394000000     R=1.83
16 O      -4.650292000000       1.443500000000       0.174438000000     R=1.72
17 C      -1.218973000000       1.760502000000       1.322143000000     R=2.00
18 C      -1.006542000000       0.476022000000       1.859698000000     R=2.00
19 C       0.148362000000      -0.229556000000       1.513066000000     R=2.00
20 C       1.100863000000       0.301574000000       0.638255000000     R=2.00
21 C       0.861885000000       1.578104000000       0.112369000000     R=2.00
22 C      -0.279220000000       2.318884000000       0.429920000000     R=2.00
23 C      -2.003462000000      -0.121419000000       2.812807000000     R=2.00
24 H       0.294614000000      -1.231963000000       1.924906000000     R=1.30
25 H       1.584071000000       2.009486000000      -0.586684000000     R=1.30
26 C      -3.730073000000       0.841389000000      -0.602962000000     R=2.00
27 C      -3.358152000000       1.423711000000      -1.835534000000     R=2.00
28 C      -2.367292000000       0.801241000000      -2.598017000000     R=2.00
29 C      -1.734674000000      -0.381265000000      -2.187867000000     R=2.00
30 C      -2.139910000000      -0.951287000000      -0.978560000000     R=2.00
31 C      -3.120428000000      -0.357654000000      -0.179691000000     R=2.00
32 H      -2.063648000000       1.267485000000      -3.540025000000     R=1.30
33 H      -1.655909000000      -1.865724000000      -0.625969000000     R=1.30
34 C      -3.577309000000      -0.992686000000       1.103405000000     R=2.00
35 H      -3.050369000000      -1.950860000000       1.259737000000     R=1.30
36 C      -4.196207000000      -0.842274000000       3.453323000000     R=2.00
37 H      -3.721079000000      -1.818494000000       3.656499000000     R=1.30
38 H      -4.057243000000      -0.212968000000       4.344221000000     R=1.30
39 H      -5.100570000000       2.577033000000      -2.386503000000     R=1.30
40 H      -3.882966000000       3.490171000000      -1.507678000000     R=1.30
41 H      -6.271160000000       3.933624000000       1.460069000000     R=1.30
42 H      -8.683571000000       1.802318000000       3.145382000000     R=1.30
43 H      -7.411900000000      -4.698037000000       3.355417000000     R=1.30
44 H       2.098446000000      -1.091435000000      -0.682429000000     R=1.30
45 H       0.293404000000       3.997779000000      -0.795091000000     R=1.30
46 H      -3.597192000000       3.061430000000      -3.218853000000     R=1.30
47 H      -0.519361000000      -2.057085000000      -2.828045000000     R=1.30
48 C      -8.744684000000       1.028429000000       2.364982000000     R=2.00
49 H      -8.409567000000       1.505725000000       1.431328000000     R=1.30
50 H      -9.794538000000       0.731645000000       2.248917000000     R=1.30
51 C      -8.191672000000      -3.934144000000       3.237069000000     R=2.00
52 H      -8.862978000000      -4.003383000000       4.107190000000     R=1.30
53 H      -8.788795000000      -4.193094000000       2.350075000000     R=1.30
54 C      -0.554914000000       3.660238000000      -0.186354000000     R=2.00
55 H      -1.446214000000       3.607401000000      -0.830415000000     R=1.30
56 H      -0.768315000000       4.419787000000       0.579751000000     R=1.30
57 C       2.309491000000      -0.498294000000       0.222427000000     R=2.00
58 H       3.163858000000       0.152797000000      -0.008704000000     R=1.30
59 H       2.616927000000      -1.202153000000       1.008032000000     R=1.30
60 C      -0.599218000000      -0.972299000000      -2.983533000000     R=2.00
61 H      -0.717168000000      -0.786607000000      -4.060242000000     R=1.30
62 H       0.361710000000      -0.527161000000      -2.676961000000     R=1.30
63 C      -4.013713000000       2.705068000000      -2.268005000000     R=2.00
64 H      -3.686110000000       4.700836000000       6.812172000000     R=1.30
65 O      -4.818203000000       4.064188000000       2.978433000000     R=1.72
66 O      -5.303164000000       3.983746000000       1.327622000000     R=1.72
67 S      -4.230894000000       3.411874000000       4.887114000000     R=2.16
68 C      -5.751787000000       2.919429000000       5.708832000000     R=2.00
69 C      -3.207904000000       3.852310000000       6.308211000000     R=2.00
70 H      -5.520753000000       2.182857000000       6.487408000000     R=1.30
71 H      -6.377809000000       2.486713000000       4.919571000000     R=1.30
72 H      -6.212923000000       3.821201000000       6.129341000000     R=1.30
73 H      -2.228156000000       4.141673000000       5.913161000000     R=1.30
74 H      -3.131113000000       2.979880000000       6.969200000000     R=1.30
75 O      -3.589302000000       2.140670000000       4.320248000000     R=1.72
END


TSRC
    DIST 67 65 -1.0
    DIST 65 66 1.0
END

SYMMETRY NOSYM

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

SCANFREQ -1000 0


AnalyticalFreq
End



NumericalQuality Good

NOPRINT LOGFILE

