ATOMS
1 O      -3.911562000000       0.997589000000       2.945513000000     R=1.72
2 C      -4.430988000000      -0.213349000000       3.137625000000     R=2.00
3 C      -5.641453000000      -0.318613000000       3.867670000000     R=2.00
4 C      -6.178108000000      -1.587510000000       4.073583000000     R=2.00
5 C      -5.568700000000      -2.752133000000       3.577161000000     R=2.00
6 C      -4.385913000000      -2.613358000000       2.844698000000     R=2.00
7 C      -3.799884000000      -1.364565000000       2.623611000000     R=2.00
8 H      -0.924750000000      -1.302190000000      -0.183912000000     R=1.30
9 H      -7.111779000000      -1.673811000000       4.635606000000     R=1.30
10 H      -3.900597000000      -3.502251000000       2.433349000000     R=1.30
11 H      -4.417530000000      -0.997059000000       0.347569000000     R=1.30
12 V      -2.985415000000       1.946483000000       1.674623000000     R=1.908
13 H      -0.449908000000      -0.058851000000       0.995786000000     R=1.30
14 O      -1.990540000000       2.490250000000       0.213558000000     R=1.72
15 N      -2.512392000000      -0.264209000000       0.761097000000     R=1.83
16 O      -4.503634000000       1.710492000000       0.542611000000     R=1.72
17 C      -1.332386000000       2.029672000000      -0.860694000000     R=2.00
18 C      -0.916398000000       0.686454000000      -0.955832000000     R=2.00
19 C      -0.267517000000       0.260706000000      -2.115209000000     R=2.00
20 C      -0.010017000000       1.128785000000      -3.181593000000     R=2.00
21 C      -0.424536000000       2.461520000000      -3.055905000000     R=2.00
22 C      -1.087334000000       2.932330000000      -1.922916000000     R=2.00
23 C      -1.143261000000      -0.279082000000       0.172287000000     R=2.00
24 H       0.034630000000      -0.786964000000      -2.191002000000     R=1.30
25 H      -0.238417000000       3.158375000000      -3.877262000000     R=1.30
26 C      -4.442965000000       1.507780000000      -0.786656000000     R=2.00
27 C      -4.899090000000       2.494413000000      -1.684998000000     R=2.00
28 C      -4.774969000000       2.240114000000      -3.053812000000     R=2.00
29 C      -4.221039000000       1.052201000000      -3.553003000000     R=2.00
30 C      -3.812848000000       0.077835000000      -2.634971000000     R=2.00
31 C      -3.919818000000       0.293463000000      -1.262631000000     R=2.00
32 H      -5.105603000000       3.008076000000      -3.758534000000     R=1.30
33 H      -3.375783000000      -0.857284000000      -2.994099000000     R=1.30
34 C      -3.527365000000      -0.727209000000      -0.239312000000     R=2.00
35 H      -3.153581000000      -1.645897000000      -0.724962000000     R=1.30
36 C      -2.495945000000      -1.239561000000       1.895560000000     R=2.00
37 H      -2.206473000000      -2.232119000000       1.504274000000     R=1.30
38 H      -1.706552000000      -0.913732000000       2.589928000000     R=1.30
39 H      -6.337335000000       3.591422000000      -0.503096000000     R=1.30
40 H      -4.729863000000       4.320151000000      -0.548902000000     R=1.30
41 O      -3.679167000000       3.585661000000       2.138344000000     R=1.72
42 H      -5.643709000000       1.451767000000       5.098389000000     R=1.30
43 H      -5.713159000000      -4.877846000000       3.207153000000     R=1.30
44 H      -0.114641000000       0.345841000000      -5.190583000000     R=1.30
45 H      -1.238992000000       4.943494000000      -2.676313000000     R=1.30
46 H      -5.791054000000       4.436546000000      -1.974495000000     R=1.30
47 H      -4.726498000000       1.440232000000      -5.624040000000     R=1.30
48 C      -6.297650000000       0.928489000000       4.384885000000     R=2.00
49 H      -6.488381000000       1.636711000000       3.565180000000     R=1.30
50 H      -7.246605000000       0.696995000000       4.883529000000     R=1.30
51 C      -6.170085000000      -4.106966000000       3.840957000000     R=2.00
52 H      -6.021627000000      -4.405791000000       4.890612000000     R=1.30
53 H      -7.254122000000      -4.106067000000       3.657857000000     R=1.30
54 C      -1.568379000000       4.349549000000      -1.815138000000     R=2.00
55 H      -2.666970000000       4.376166000000      -1.771687000000     R=1.30
56 H      -1.207826000000       4.828327000000      -0.893402000000     R=1.30
57 C       0.643711000000       0.635867000000      -4.445317000000     R=2.00
58 H       1.268443000000       1.413769000000      -4.905046000000     R=1.30
59 H       1.270343000000      -0.245942000000      -4.256616000000     R=1.30
60 C      -4.010000000000       0.855691000000      -5.031450000000     R=2.00
61 H      -2.998061000000       1.181628000000      -5.322892000000     R=1.30
62 H      -4.105469000000      -0.201168000000      -5.316067000000     R=1.30
63 C      -5.471935000000       3.779112000000      -1.156231000000     R=2.00
64 O      -1.341460000000       1.390596000000       2.508288000000     R=1.72
65 H      -0.752983000000       3.174585000000       2.143559000000     R=1.30
66 O      -1.310174000000       2.785580000000       2.858670000000     R=1.72
67 H      -4.563827000000       3.641316000000       1.727538000000     R=1.30
68 S       0.175796000000      -1.990343000000       4.416963000000     R=2.16
69 C      -0.970860000000      -3.371252000000       4.707284000000     R=2.00
70 C       0.968384000000      -2.570463000000       2.887343000000     R=2.00
71 H       1.493408000000      -3.519902000000       3.053260000000     R=1.30
72 H       1.694253000000      -1.802741000000       2.593410000000     R=1.30
73 H       0.228254000000      -2.690536000000       2.085036000000     R=1.30
74 H      -0.423944000000      -4.315201000000       4.827321000000     R=1.30
75 H      -1.694715000000      -3.456675000000       3.886701000000     R=1.30
76 H      -1.512050000000      -3.144774000000       5.633660000000     R=1.30
END

GUIBONDS
1 1 2 1.0
2 1 12 1.0
3 2 7 1.5
4 2 3 1.5
5 3 4 1.5
6 3 48 1.0
7 4 9 1.0
8 4 5 1.5
9 5 6 1.5
10 5 51 1.0
11 6 10 1.0
12 6 7 1.5
13 7 36 1.0
14 8 23 1.0
15 11 34 1.0
16 12 41 1.0
17 12 14 1.0
18 12 16 1.0
19 12 64 1.0
20 12 66 1.0
21 12 15 1.0
22 13 23 1.0
23 14 17 1.0
24 15 23 1.0
25 15 36 1.0
26 15 34 1.0
27 16 26 1.0
28 17 18 1.5
29 17 22 1.5
30 18 19 1.5
31 18 23 1.0
32 19 24 1.0
33 19 20 1.5
34 20 21 1.5
35 20 57 1.0
36 21 25 1.0
37 21 22 1.5
38 22 54 1.0
39 26 31 1.5
40 26 27 1.5
41 27 28 1.5
42 27 63 1.0
43 28 32 1.0
44 28 29 1.5
45 29 30 1.5
46 29 60 1.0
47 30 33 1.0
48 30 31 1.5
49 31 34 1.0
50 34 35 1.0
51 36 38 1.0
52 36 37 1.0
53 39 63 1.0
54 40 63 1.0
55 41 67 1.0
56 42 48 1.0
57 43 51 1.0
58 44 57 1.0
59 45 54 1.0
60 46 63 1.0
61 47 60 1.0
62 48 50 1.0
63 48 49 1.0
64 51 53 1.0
65 51 52 1.0
66 54 56 1.0
67 54 55 1.0
68 57 59 1.0
69 57 58 1.0
70 60 62 1.0
71 60 61 1.0
72 64 66 1.0
73 65 66 1.0
74 68 70 1.0
75 68 69 1.0
76 69 76 1.0
77 69 74 1.0
78 69 75 1.0
79 70 72 1.0
80 70 71 1.0
81 70 73 1.0
END

SOLVATION
    Surf Esurf
    Solvent 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

NumericalQuality Good

NOPRINT LOGFILE

