ATOMS
1 O      -1.914576000000       0.366107000000       2.618878000000     R=1.72
2 C      -2.392498000000      -0.787185000000       3.101852000000     R=2.00
3 C      -2.934555000000      -0.828122000000       4.407265000000     R=2.00
4 C      -3.427137000000      -2.045209000000       4.879500000000     R=2.00
5 C      -3.407576000000      -3.220216000000       4.109752000000     R=2.00
6 C      -2.875507000000      -3.146226000000       2.819812000000     R=2.00
7 C      -2.364681000000      -1.947996000000       2.308352000000     R=2.00
8 H      -1.679425000000      -1.980359000000      -1.608180000000     R=1.30
9 H      -3.851033000000      -2.077938000000       5.887161000000     R=1.30
10 H      -2.855917000000      -4.040039000000       2.190620000000     R=1.30
11 H      -4.165535000000      -1.354502000000       0.869487000000     R=1.30
12 Ti      -2.033179000000       1.329402000000       0.997946000000     R=1.992
13 H      -0.533782000000      -0.760950000000      -1.011911000000     R=1.30
14 O      -1.863270000000       1.818093000000      -0.826683000000     R=1.72
15 N      -2.328249000000      -0.815262000000       0.047311000000     R=1.83
16 O      -3.928549000000       1.384333000000       1.068917000000     R=1.72
17 C      -2.124991000000       1.368798000000      -2.064059000000     R=2.00
18 C      -2.032397000000      -0.004948000000      -2.340430000000     R=2.00
19 C      -2.340121000000      -0.470535000000      -3.619943000000     R=2.00
20 C      -2.742762000000       0.402160000000      -4.635976000000     R=2.00
21 C      -2.824759000000       1.768863000000      -4.333094000000     R=2.00
22 C      -2.527761000000       2.275243000000      -3.066345000000     R=2.00
23 C      -1.591955000000      -0.938642000000      -1.253638000000     R=2.00
24 H      -2.280526000000      -1.543461000000      -3.820908000000     R=1.30
25 H      -3.148133000000       2.467015000000      -5.110072000000     R=1.30
26 C      -4.687545000000       1.208173000000      -0.036870000000     R=2.00
27 C      -5.521037000000       2.245124000000      -0.504095000000     R=2.00
28 C      -6.249218000000       2.027771000000      -1.677319000000     R=2.00
29 C      -6.183785000000       0.824065000000      -2.393357000000     R=2.00
30 C      -5.376734000000      -0.197713000000      -1.885334000000     R=2.00
31 C      -4.626611000000      -0.020637000000      -0.721839000000     R=2.00
32 H      -6.879387000000       2.837595000000      -2.055607000000     R=1.30
33 H      -5.301648000000      -1.145422000000      -2.423889000000     R=1.30
34 C      -3.790398000000      -1.121244000000      -0.137595000000     R=2.00
35 H      -3.878931000000      -2.035250000000      -0.749587000000     R=1.30
36 C      -1.748540000000      -1.875272000000       0.944434000000     R=2.00
37 H      -1.843284000000      -2.853766000000       0.442496000000     R=1.30
38 H      -0.677823000000      -1.646752000000       1.024734000000     R=1.30
39 H      -5.960813000000       3.390591000000       1.273141000000     R=1.30
40 H      -4.593976000000       3.998070000000       0.352263000000     R=1.30
41 S       0.887222000000       0.887595000000       0.883970000000     R=2.16
42 H      -1.965923000000       0.843015000000       5.368459000000     R=1.30
43 H      -3.971516000000      -5.297958000000       3.897609000000     R=1.30
44 H      -4.225364000000      -0.253418000000      -6.065836000000     R=1.30
45 H      -2.935470000000       4.319537000000      -3.617883000000     R=1.30
46 H      -6.250790000000       4.258444000000      -0.258711000000     R=1.30
47 H      -7.800500000000       1.289892000000      -3.760151000000     R=1.30
48 C      -2.975751000000       0.430222000000       5.226206000000     R=2.00
49 H      -3.556903000000       1.210883000000       4.712693000000     R=1.30
50 H      -3.423616000000       0.246769000000       6.210695000000     R=1.30
51 C      -3.943317000000      -4.514818000000       4.666490000000     R=2.00
52 H      -3.319067000000      -4.881479000000       5.496074000000     R=1.30
53 H      -4.961781000000      -4.389128000000       5.062644000000     R=1.30
54 C      -2.668613000000       3.732011000000      -2.730800000000     R=2.00
55 H      -3.454506000000       3.875911000000      -1.973315000000     R=1.30
56 H      -1.736825000000       4.140382000000      -2.310267000000     R=1.30
57 C      -3.134348000000      -0.113297000000      -5.997017000000     R=2.00
58 H      -2.847978000000       0.588957000000      -6.792133000000     R=1.30
59 H      -2.665985000000      -1.083668000000      -6.209517000000     R=1.30
60 C      -6.901462000000       0.660880000000      -3.708041000000     R=2.00
61 H      -6.245357000000       0.953757000000      -4.544126000000     R=1.30
62 H      -7.199171000000      -0.382784000000      -3.879028000000     R=1.30
63 C      -5.590309000000       3.544152000000       0.248516000000     R=2.00
64 O      -0.945515000000       2.789636000000       1.638176000000     R=1.72
65 C       1.319861000000       1.679020000000      -0.691583000000     R=2.00
66 O      -2.119167000000       3.589225000000       1.256665000000     R=1.72
67 H      -1.893591000000       3.849455000000       0.333674000000     R=1.30
68 C       1.760031000000      -0.696033000000       0.691156000000     R=2.00
69 H       2.834678000000      -0.503937000000       0.586796000000     R=1.30
70 H       1.398814000000      -1.260415000000      -0.178449000000     R=1.30
71 H       1.586363000000      -1.274399000000       1.605990000000     R=1.30
72 H       2.407849000000       1.791742000000      -0.764106000000     R=1.30
73 H       0.838846000000       2.662487000000      -0.681270000000     R=1.30
74 H       0.935115000000       1.098991000000      -1.539024000000     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

SCANFREQ -1000 0

AnalyticalFreq
END

RESTART Ti_int4_opt.t21

NumericalQuality Good

NOPRINT LOGFILE

