ATOMS
1 O      -5.909357000000       1.298868000000       1.256786000000     R=1.72
2 C      -6.370496000000       0.225299000000       1.912999000000     R=2.00
3 C      -7.755300000000      -0.136553000000       1.930959000000     R=2.00
4 C      -8.124563000000      -1.254341000000       2.688478000000     R=2.00
5 C      -7.205418000000      -2.038289000000       3.388614000000     R=2.00
6 C      -5.856319000000      -1.712482000000       3.319328000000     R=2.00
7 C      -5.442001000000      -0.592890000000       2.596509000000     R=2.00
8 H      -1.629963000000      -0.899838000000       1.372364000000     R=1.30
9 H      -9.174547000000      -1.538927000000       2.726833000000     R=1.30
10 H      -5.107072000000      -2.325326000000       3.825409000000     R=1.30
11 H      -4.971364000000      -0.694673000000       0.104818000000     R=1.30
12 Ti      -4.299702000000       2.276416000000       0.715550000000     R=1.992
13 H      -1.783314000000       0.507280000000       2.442288000000     R=1.30
14 O      -2.502852000000       2.815543000000       1.104400000000     R=1.72
15 N      -3.449494000000       0.191375000000       1.240151000000     R=1.83
16 O      -4.064622000000       1.750515000000      -1.091312000000     R=1.72
17 C      -1.360797000000       2.387543000000       0.520888000000     R=2.00
18 C      -1.114587000000       1.000127000000       0.514742000000     R=2.00
19 C      -0.004354000000       0.481527000000      -0.148025000000     R=2.00
20 C       0.894026000000       1.346603000000      -0.765942000000     R=2.00
21 C       0.700703000000       2.725772000000      -0.665050000000     R=2.00
22 C      -0.407334000000       3.292239000000      -0.017515000000     R=2.00
23 C      -1.959147000000       0.151873000000       1.415260000000     R=2.00
24 H       0.153112000000      -0.598486000000      -0.168507000000     R=1.30
25 H       1.441562000000       3.382217000000      -1.118285000000     R=1.30
26 C      -3.408470000000       0.794352000000      -1.774838000000     R=2.00
27 C      -2.863273000000       1.035712000000      -3.067691000000     R=2.00
28 C      -2.159543000000      -0.023992000000      -3.664954000000     R=2.00
29 C      -2.005572000000      -1.274327000000      -3.074255000000     R=2.00
30 C      -2.567478000000      -1.502179000000      -1.821439000000     R=2.00
31 C      -3.260329000000      -0.483900000000      -1.172396000000     R=2.00
32 H      -1.697507000000       0.139570000000      -4.637982000000     R=1.30
33 H      -2.459306000000      -2.471682000000      -1.330521000000     R=1.30
34 C      -3.877184000000      -0.756901000000       0.168006000000     R=2.00
35 H      -3.622372000000      -1.783431000000       0.483099000000     R=1.30
36 C      -3.991803000000      -0.240228000000       2.567783000000     R=2.00
37 H      -3.410341000000      -1.110878000000       2.916675000000     R=1.30
38 H      -3.774288000000       0.586127000000       3.264371000000     R=1.30
39 H      -1.982596000000       5.085929000000      -1.437159000000     R=1.30
40 C      -1.857103000000       5.352782000000      -0.379768000000     R=2.00
41 H      -7.130758000000       4.625833000000       1.340163000000     R=1.30
42 C      -1.497983000000       3.026716000000      -3.694069000000     R=2.00
43 H     -10.563696000000       0.140003000000       2.322497000000     R=1.30
44 H      -9.118597000000       1.021798000000      -1.025282000000     R=1.30
45 H       0.619452000000       5.422168000000      -1.584269000000     R=1.30
46 H      -1.862939000000       6.450638000000      -0.309994000000     R=1.30
47 C     -10.221613000000       0.070016000000       1.280011000000     R=2.00
48 H      -9.160375000000       2.176148000000       2.582985000000     R=1.30
49 H      -1.478652000000       3.997992000000      -4.211951000000     R=1.30
50 H      -0.718010000000       2.385296000000      -4.128053000000     R=1.30
51 C      -8.824649000000       2.100781000000       1.538157000000     R=2.00
52 H      -7.833392000000       2.555916000000       1.464082000000     R=1.30
53 H      -9.528531000000       2.673105000000       0.915915000000     R=1.30
54 C      -0.531229000000       4.810034000000       0.183221000000     R=2.00
55 H      -2.719766000000       4.964990000000       0.167947000000     R=1.30
56 H       0.501784000000       4.786871000000       2.116705000000     R=1.30
57 H      -7.403610000000       0.804980000000      -0.588040000000     R=1.30
58 H      -8.486200000000      -0.603405000000      -0.667828000000     R=1.30
59 H      -1.446292000000      -2.058533000000      -3.585716000000     R=1.30
60 H     -10.304270000000      -0.976553000000       0.954870000000     R=1.30
61 H     -10.909254000000       0.665204000000       0.662437000000     R=1.30
62 H      -7.542890000000      -2.903996000000       3.959288000000     R=1.30
63 H      -1.246113000000       3.187726000000      -2.639004000000     R=1.30
64 H      -4.521173000000       5.559377000000       3.552082000000     R=1.30
65 O      -4.964221000000       3.838304000000       1.558888000000     R=1.72
66 O      -5.120046000000       4.060905000000      -0.131365000000     R=1.72
67 S      -4.596239000000       3.167115000000       3.739009000000     R=2.16
68 C      -6.332562000000       3.367921000000       4.192628000000     R=2.00
69 C      -3.930591000000       4.809615000000       4.090362000000     R=2.00
70 H      -6.422603000000       3.534305000000       5.272672000000     R=1.30
71 H      -6.835514000000       2.435582000000       3.912590000000     R=1.30
72 H      -6.762833000000       4.202306000000       3.628307000000     R=1.30
73 H      -2.903855000000       4.812598000000       3.708721000000     R=1.30
74 H      -3.932739000000       4.995587000000       5.170899000000     R=1.30
75 C      -0.466801000000       5.099343000000       1.700538000000     R=2.00
76 H      -0.592864000000       6.176731000000       1.886753000000     R=1.30
77 H      -1.264092000000       4.560244000000       2.226112000000     R=1.30
78 C       0.614596000000       5.578613000000      -0.495750000000     R=2.00
79 H       0.479751000000       6.653990000000      -0.312902000000     R=1.30
80 H       1.599553000000       5.293923000000      -0.099447000000     R=1.30
81 C      -2.893285000000       2.378430000000      -3.830441000000     R=2.00
82 C      -3.190055000000       2.137831000000      -5.329133000000     R=2.00
83 H      -3.227433000000       3.106172000000      -5.848814000000     R=1.30
84 H      -2.426870000000       1.528995000000      -5.829577000000     R=1.30
85 H      -4.163304000000       1.642820000000      -5.459672000000     R=1.30
86 C      -3.947198000000       3.382203000000      -3.340457000000     R=2.00
87 H      -4.955685000000       2.951906000000      -3.381379000000     R=1.30
88 H      -3.933476000000       4.263709000000      -3.997865000000     R=1.30
89 H      -3.771749000000       3.720272000000      -2.317020000000     R=1.30
90 C      -8.796785000000       0.621964000000       1.103528000000     R=2.00
91 C      -8.422294000000       0.457745000000      -0.387089000000     R=2.00
92 H       1.757832000000       0.955608000000      -1.304784000000     R=1.30
93 C      -6.350009000000       4.626814000000      -0.676169000000     R=2.00
94 H      -7.152077000000       5.318479000000      -3.296877000000     R=1.30
95 H      -6.423941000000       2.789781000000      -1.822956000000     R=1.30
96 C      -7.120794000000       3.510267000000      -1.381663000000     R=2.00
97 H      -7.746888000000       2.987515000000      -0.658160000000     R=1.30
98 H      -7.777871000000       3.896293000000      -2.168824000000     R=1.30
99 C      -7.207389000000       5.247496000000       0.443168000000     R=2.00
100 H      -6.877733000000       6.263791000000       0.687895000000     R=1.30
101 H      -8.256120000000       5.284644000000       0.121632000000     R=1.30
102 C      -5.859743000000       5.747193000000      -1.610068000000     R=2.00
103 C      -4.870557000000       6.621727000000      -1.136879000000     R=2.00
104 C      -4.403313000000       7.673512000000      -1.920006000000     R=2.00
105 C      -4.924338000000       7.881521000000      -3.200746000000     R=2.00
106 C      -5.918278000000       7.028207000000      -3.677675000000     R=2.00
107 C      -6.381940000000       5.970653000000      -2.888505000000     R=2.00
108 H      -4.451286000000       6.451182000000      -0.146601000000     R=1.30
109 H      -3.622972000000       8.331171000000      -1.533217000000     R=1.30
110 H      -4.557089000000       8.701288000000      -3.819927000000     R=1.30
111 H      -6.337094000000       7.177380000000      -4.674273000000     R=1.30
END


TSRC
    DIST 67 65 -1.0
    DIST 65 66 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

NumericalQuality Good

AnalyticalFreq
End

SCANFREQ -1000 0

NOPRINT LOGFILE

