ATOMS
1 C      -2.618214000000       1.184349000000      -0.286889000000     R=2.00
2 C      -3.103989000000       1.256814000000      -1.610131000000     R=2.00
3 C      -4.371223000000       1.796300000000      -1.848847000000     R=2.00
4 C      -5.182117000000       2.264223000000      -0.810580000000     R=2.00
5 C      -4.705265000000       2.122038000000       0.500521000000     R=2.00
6 C      -3.451415000000       1.580185000000       0.789204000000     R=2.00
7 C      -2.270888000000       0.732770000000      -2.746715000000     R=2.00
8 C      -1.303097000000      -3.131239000000      -0.863899000000     R=2.00
9 C      -2.324067000000      -2.940277000000      -1.817108000000     R=2.00
10 C      -2.906022000000      -4.043209000000      -2.443716000000     R=2.00
11 C      -2.514025000000      -5.350733000000      -2.137011000000     R=2.00
12 C      -1.506557000000      -5.518133000000      -1.178096000000     R=2.00
13 C      -0.890204000000      -4.442003000000      -0.531929000000     R=2.00
14 C      -2.792334000000      -1.545979000000      -2.098010000000     R=2.00
15 C       0.863246000000       0.528589000000      -3.510610000000     R=2.00
16 C      -0.012935000000      -0.227415000000      -4.312482000000     R=2.00
17 C       0.087903000000      -0.151824000000      -5.705486000000     R=2.00
18 C       1.047195000000       0.645650000000      -6.334439000000     R=2.00
19 C       1.907269000000       1.393089000000      -5.516916000000     R=2.00
20 C       1.835339000000       1.358307000000      -4.124219000000     R=2.00
21 C      -1.023071000000      -1.146957000000      -3.687854000000     R=2.00
22 H      -4.735905000000       1.840473000000      -2.878742000000     R=1.30
23 C      -6.520909000000       2.897970000000      -1.086907000000     R=2.00
24 H      -5.341112000000       2.432443000000       1.334465000000     R=1.30
25 H      -2.890690000000       0.690071000000      -3.661569000000     R=1.30
26 H      -1.429531000000       1.407855000000      -2.952575000000     R=1.30
27 H      -1.179137000000      -6.530174000000      -0.923725000000     R=1.30
28 C      -3.171507000000      -6.536924000000      -2.794826000000     R=2.00
29 H      -0.315145000000       0.030879000000       2.680913000000     R=1.30
30 H      -3.552553000000      -1.560523000000      -2.901480000000     R=1.30
31 H      -3.270446000000      -1.128730000000      -1.200458000000     R=1.30
32 H      -0.609777000000      -0.734512000000      -6.313134000000     R=1.30
33 C       1.168727000000       0.694626000000      -7.835768000000     R=2.00
34 H       2.661169000000       2.034664000000      -5.981457000000     R=1.30
35 H      -1.786843000000      -1.407666000000      -4.445175000000     R=1.30
36 H      -0.538904000000      -2.091364000000      -3.390654000000     R=1.30
37 N      -1.695012000000      -0.614683000000      -2.475437000000     R=1.83
38 O      -1.393986000000       0.714914000000      -0.024488000000     R=1.72
39 O       1.235551000000       0.263745000000       0.616015000000     R=1.72
40 O       0.779972000000       0.505639000000      -2.173829000000     R=1.72
41 O      -0.739928000000      -2.070820000000      -0.260659000000     R=1.72
42 Ti      -0.004012000000      -0.387873000000      -0.695450000000     R=1.992
43 O       1.591664000000      -1.371660000000       1.321784000000     R=1.72
44 C       2.763900000000       2.174897000000      -3.273458000000     R=2.00
45 C      -3.000364000000       1.365131000000       2.206270000000     R=2.00
46 C       0.163863000000      -4.664030000000       0.512767000000     R=2.00
47 O       1.758292000000      -1.885662000000      -1.180443000000     R=1.72
48 H       1.817590000000      -2.041178000000      -0.198509000000     R=1.30
49 C       3.030759000000      -1.340298000000      -1.576841000000     R=2.00
50 H       3.258789000000      -0.437013000000      -0.992682000000     R=1.30
51 H       3.822622000000      -2.089187000000      -1.431711000000     R=1.30
52 H       2.965183000000      -1.082110000000      -2.638728000000     R=1.30
53 S       1.197087000000       2.487011000000       0.091038000000     R=2.16
54 C       2.969769000000       2.593655000000       0.421303000000     R=2.00
55 H       3.216239000000       1.924073000000       1.252522000000     R=1.30
56 H       3.491189000000       2.268544000000      -0.484247000000     R=1.30
57 H       3.240846000000       3.631173000000       0.653425000000     R=1.30
58 C       0.581517000000       2.982562000000       1.711818000000     R=2.00
59 H      -0.510637000000       2.961943000000       1.652459000000     R=1.30
60 H       0.936741000000       2.268943000000       2.464795000000     R=1.30
61 H       0.922978000000       3.998897000000       1.945085000000     R=1.30
62 H      -6.436731000000       3.995398000000      -1.139407000000     R=1.30
63 H      -7.245869000000       2.666964000000      -0.293935000000     R=1.30
64 H      -6.936622000000       2.556084000000      -2.044329000000     R=1.30
65 H      -2.071107000000       1.906040000000       2.431674000000     R=1.30
66 H      -3.770150000000       1.692748000000       2.915966000000     R=1.30
67 H      -2.781396000000       0.302834000000       2.388405000000     R=1.30
68 H       3.470974000000       2.740718000000      -3.892312000000     R=1.30
69 H       2.038199000000       0.114383000000      -8.183231000000     R=1.30
70 H       2.205688000000       2.882839000000      -2.643042000000     R=1.30
71 H       3.336614000000       1.529596000000      -2.591549000000     R=1.30
72 H       1.306062000000       1.725190000000      -8.193294000000     R=1.30
73 H       0.277062000000       0.278415000000      -8.322717000000     R=1.30
74 H      -3.686696000000      -3.872072000000      -3.189873000000     R=1.30
75 H      -3.422555000000      -6.326059000000      -3.843597000000     R=1.30
76 H      -4.110125000000      -6.805169000000      -2.284008000000     R=1.30
77 H      -2.519980000000      -7.420670000000      -2.767915000000     R=1.30
78 H       1.042456000000      -4.030182000000       0.340753000000     R=1.30
79 H       0.480603000000      -5.714248000000       0.536383000000     R=1.30
80 H      -0.217418000000      -4.398554000000       1.510455000000     R=1.30
81 C       1.428132000000      -1.259732000000       2.721323000000     R=2.00
82 H       1.095728000000       0.628647000000       4.769593000000     R=1.30
83 H       1.127336000000      -3.413114000000       2.907866000000     R=1.30
84 C      -0.035523000000      -0.958426000000       3.059045000000     R=2.00
85 H      -0.664690000000      -1.702114000000       2.554083000000     R=1.30
86 H      -0.229290000000      -1.006093000000       4.138554000000     R=1.30
87 C       1.818352000000      -2.648023000000       3.280051000000     R=2.00
88 H       2.840460000000      -2.908109000000       2.976791000000     R=1.30
89 H       1.772754000000      -2.625119000000       4.377709000000     R=1.30
90 C       2.418480000000      -0.232143000000       3.290516000000     R=2.00
91 C       3.718950000000      -0.189691000000       2.768250000000     R=2.00
92 C       4.672016000000       0.689380000000       3.280008000000     R=2.00
93 C       4.339681000000       1.555114000000       4.327079000000     R=2.00
94 C       3.048350000000       1.525002000000       4.853043000000     R=2.00
95 C       2.097846000000       0.634950000000       4.340825000000     R=2.00
96 H       3.966763000000      -0.843805000000       1.931697000000     R=1.30
97 H       5.677815000000       0.706593000000       2.856185000000     R=1.30
98 H       5.082166000000       2.247440000000       4.726721000000     R=1.30
99 H       2.773432000000       2.196911000000       5.668009000000     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=0.025
END

AnalyticalFreq
End

SCANFREQ -1000 0 

NumericalQuality Good

NOPRINT LOGFILE

