ATOMS
1 O      -5.566752000000       1.498656000000       1.859257000000     R=1.72
2 C      -6.235171000000       0.323001000000       1.948857000000     R=2.00
3 C      -7.636353000000       0.303835000000       1.797387000000     R=2.00
4 C      -8.290300000000      -0.922859000000       1.931631000000     R=2.00
5 C      -7.606999000000      -2.118179000000       2.205377000000     R=2.00
6 C      -6.216497000000      -2.063203000000       2.338274000000     R=2.00
7 C      -5.520542000000      -0.856800000000       2.213867000000     R=2.00
8 H      -1.443152000000      -1.211031000000       1.292715000000     R=1.30
9 H      -9.377001000000      -0.947011000000       1.814175000000     R=1.30
10 H      -5.655246000000      -2.978844000000       2.539865000000     R=1.30
11 H      -4.736788000000      -1.122043000000      -0.086033000000     R=1.30
12 Ti      -4.128032000000       2.040148000000       0.816007000000     R=1.992
13 H      -1.760514000000       0.031600000000       2.524428000000     R=1.30
14 O      -2.500618000000       2.478900000000       1.672293000000     R=1.72
15 N      -3.332338000000      -0.216018000000       1.166547000000     R=1.83
16 O      -4.237761000000       1.445540000000      -0.955480000000     R=1.72
17 C      -1.466613000000       2.171481000000       0.823610000000     R=2.00
18 C      -1.099004000000       0.822931000000       0.664836000000     R=2.00
19 C      -0.038667000000       0.498652000000      -0.181549000000     R=2.00
20 C       0.647213000000       1.485449000000      -0.893931000000     R=2.00
21 C       0.258406000000       2.822081000000      -0.718011000000     R=2.00
22 C      -0.787963000000       3.194385000000       0.128079000000     R=2.00
23 C      -1.860463000000      -0.203698000000       1.454787000000     R=2.00
24 H       0.232587000000      -0.550741000000      -0.312376000000     R=1.30
25 H       0.784538000000       3.605179000000      -1.269977000000     R=1.30
26 C      -3.375421000000       0.712387000000      -1.701090000000     R=2.00
27 C      -2.809431000000       1.265404000000      -2.866107000000     R=2.00
28 C      -1.933145000000       0.468095000000      -3.606687000000     R=2.00
29 C      -1.601217000000      -0.841274000000      -3.230029000000     R=2.00
30 C      -2.172719000000      -1.353874000000      -2.061202000000     R=2.00
31 C      -3.044358000000      -0.587492000000      -1.286239000000     R=2.00
32 H      -1.482780000000       0.890998000000      -4.508718000000     R=1.30
33 H      -1.917403000000      -2.363483000000      -1.729224000000     R=1.30
34 C      -3.639835000000      -1.090705000000      -0.007734000000     R=2.00
35 H      -3.289973000000      -2.116877000000       0.202168000000     R=1.30
36 C      -4.030952000000      -0.771469000000       2.372585000000     R=2.00
37 H      -3.620381000000      -1.769793000000       2.603893000000     R=1.30
38 H      -3.777374000000      -0.101413000000       3.208570000000     R=1.30
39 H      -4.213882000000       2.833550000000      -3.348924000000     R=1.30
40 H      -2.787049000000       3.379819000000      -2.473201000000     R=1.30
41 O      -4.565835000000       3.768139000000       0.134001000000     R=1.72
42 H      -8.186767000000       2.333613000000       2.275724000000     R=1.30
43 H      -7.669923000000      -4.264181000000       2.470195000000     R=1.30
44 H       1.308069000000       1.035983000000      -2.892436000000     R=1.30
45 H      -0.523647000000       5.302133000000      -0.234075000000     R=1.30
46 H      -2.646220000000       2.950812000000      -4.198317000000     R=1.30
47 H      -0.659993000000      -1.403495000000      -5.097752000000     R=1.30
48 C      -8.369291000000       1.579771000000       1.495818000000     R=2.00
49 H      -8.018085000000       2.022435000000       0.551606000000     R=1.30
50 H      -9.449414000000       1.405463000000       1.420104000000     R=1.30
51 C      -8.357516000000      -3.417433000000       2.348426000000     R=2.00
52 H      -9.025021000000      -3.397232000000       3.223312000000     R=1.30
53 H      -8.987553000000      -3.613893000000       1.468498000000     R=1.30
54 C      -1.202972000000       4.628098000000       0.301516000000     R=2.00
55 H      -2.221137000000       4.790581000000      -0.085974000000     R=1.30
56 H      -1.208339000000       4.914089000000       1.363978000000     R=1.30
57 C       1.727433000000       1.120605000000      -1.877028000000     R=2.00
58 H       2.517834000000       1.882495000000      -1.911986000000     R=1.30
59 H       2.186346000000       0.154209000000      -1.630082000000     R=1.30
60 C      -0.608527000000      -1.646619000000      -4.027846000000     R=2.00
61 H       0.421775000000      -1.439290000000      -3.696134000000     R=1.30
62 H      -0.778498000000      -2.725168000000      -3.910483000000     R=1.30
63 C      -3.129423000000       2.680835000000      -3.251448000000     R=2.00
64 O      -4.679654000000       4.111549000000       1.561841000000     R=1.72
65 H      -3.793954000000       4.501468000000       1.744313000000     R=1.30
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

RESTART Ti_int3frq.t21 

SCANFREQ -1000 0

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

