ATOMS
1 O      -4.040330000000       0.860450000000       2.992820000000     R=1.72
2 C      -4.646262000000      -0.332480000000       3.106304000000     R=2.00
3 C      -5.874526000000      -0.413188000000       3.800117000000     R=2.00
4 C      -6.487218000000      -1.661578000000       3.910305000000     R=2.00
5 C      -5.931836000000      -2.825424000000       3.355054000000     R=2.00
6 C      -4.723510000000      -2.707932000000       2.663776000000     R=2.00
7 C      -4.066327000000      -1.478926000000       2.534196000000     R=2.00
8 H      -1.174967000000      -1.533449000000      -0.184886000000     R=1.30
9 H      -7.438553000000      -1.728522000000       4.444965000000     R=1.30
10 H      -4.272351000000      -3.594148000000       2.210464000000     R=1.30
11 H      -4.641365000000      -0.864071000000       0.314708000000     R=1.30
12 Nb      -2.882435000000       1.877462000000       1.786183000000     R=2.025
13 H      -0.593130000000      -0.316830000000       0.974907000000     R=1.30
14 O      -1.684949000000       2.326329000000       0.285903000000     R=1.72
15 N      -2.668279000000      -0.347552000000       0.749348000000     R=1.83
16 O      -4.392536000000       1.927637000000       0.495356000000     R=1.72
17 C      -1.197742000000       1.815068000000      -0.869508000000     R=2.00
18 C      -0.996702000000       0.430073000000      -0.998266000000     R=2.00
19 C      -0.506973000000      -0.075749000000      -2.203079000000     R=2.00
20 C      -0.213142000000       0.760561000000      -3.285464000000     R=2.00
21 C      -0.422480000000       2.135473000000      -3.125155000000     R=2.00
22 C      -0.914637000000       2.686348000000      -1.938398000000     R=2.00
23 C      -1.298674000000      -0.488933000000       0.150074000000     R=2.00
24 H      -0.368422000000      -1.155409000000      -2.301589000000     R=1.30
25 H      -0.208360000000       2.808164000000      -3.959876000000     R=1.30
26 C      -4.402679000000       1.669724000000      -0.831844000000     R=2.00
27 C      -4.770023000000       2.679990000000      -1.741578000000     R=2.00
28 C      -4.703547000000       2.386476000000      -3.106671000000     R=2.00
29 C      -4.294768000000       1.135169000000      -3.587967000000     R=2.00
30 C      -3.972193000000       0.144779000000      -2.654881000000     R=2.00
31 C      -4.020938000000       0.395631000000      -1.283118000000     R=2.00
32 H      -4.962450000000       3.172420000000      -3.821431000000     R=1.30
33 H      -3.646054000000      -0.839166000000      -3.000701000000     R=1.30
34 C      -3.728243000000      -0.670081000000      -0.267218000000     R=2.00
35 H      -3.452165000000      -1.611993000000      -0.771942000000     R=1.30
36 C      -2.742019000000      -1.388080000000       1.835465000000     R=2.00
37 H      -2.505627000000      -2.371260000000       1.391301000000     R=1.30
38 H      -1.938771000000      -1.163302000000       2.554554000000     R=1.30
39 H      -6.127087000000       3.963338000000      -0.654107000000     R=1.30
40 H      -4.438303000000       4.450309000000      -0.551525000000     R=1.30
41 O      -3.425750000000       3.564493000000       2.530994000000     R=1.72
42 H      -5.789720000000       1.319047000000       5.084836000000     R=1.30
43 H      -6.171742000000      -4.917808000000       2.860078000000     R=1.30
44 H      -0.596892000000      -0.129702000000      -5.216369000000     R=1.30
45 H      -0.842108000000       4.706863000000      -2.680625000000     R=1.30
46 H      -5.349471000000       4.731277000000      -2.061121000000     R=1.30
47 H      -4.806104000000       1.525871000000      -5.657121000000     R=1.30
48 C      -6.482793000000       0.829941000000       4.384438000000     R=2.00
49 H      -6.701804000000       1.567851000000       3.598270000000     R=1.30
50 H      -7.413986000000       0.598660000000       4.915821000000     R=1.30
51 C      -6.619827000000      -4.157115000000       3.512492000000     R=2.00
52 H      -6.547101000000      -4.520855000000       4.549360000000     R=1.30
53 H      -7.690241000000      -4.085281000000       3.271460000000     R=1.30
54 C      -1.178922000000       4.157144000000      -1.793231000000     R=2.00
55 H      -2.255177000000       4.341469000000      -1.658503000000     R=1.30
56 H      -0.676236000000       4.572204000000      -0.907655000000     R=1.30
57 C       0.257564000000       0.191557000000      -4.599097000000     R=2.00
58 H       0.819887000000       0.934529000000      -5.180229000000     R=1.30
59 H       0.898908000000      -0.688057000000      -4.450763000000     R=1.30
60 C      -4.138356000000       0.885183000000      -5.065474000000     R=2.00
61 H      -3.105969000000       1.100821000000      -5.385920000000     R=1.30
62 H      -4.346658000000      -0.162521000000      -5.322397000000     R=1.30
63 C      -5.192831000000       4.029452000000      -1.232626000000     R=2.00
64 O      -1.285107000000       1.104469000000       2.794716000000     R=1.72
65 H      -0.293743000000       2.603982000000       2.081581000000     R=1.30
66 O      -0.897567000000       2.519080000000       2.855467000000     R=1.72
67 C      -4.723517000000       4.118456000000       2.689752000000     R=2.00
68 S       0.110796000000      -1.678547000000       4.418434000000     R=2.16
69 C       0.672005000000      -3.404561000000       4.542046000000     R=2.00
70 C       1.306136000000      -1.061742000000       3.195884000000     R=2.00
71 H       2.331315000000      -1.117336000000       3.583588000000     R=1.30
72 H       1.037576000000      -0.016581000000       3.004307000000     R=1.30
73 H       1.230520000000      -1.631401000000       2.259581000000     R=1.30
74 H       1.707434000000      -3.456486000000       4.903251000000     R=1.30
75 H       0.588913000000      -3.909795000000       3.570622000000     R=1.30
76 H       0.013848000000      -3.903190000000       5.263916000000     R=1.30
77 H      -4.650109000000       5.215780000000       2.696936000000     R=1.30
78 H      -5.156101000000       3.781692000000       3.645172000000     R=1.30
79 H      -5.386401000000       3.799651000000       1.869915000000     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 34 1.0
26 15 36 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 58 1.0
69 57 59 1.0
70 60 62 1.0
71 60 61 1.0
72 64 66 1.0
73 65 66 1.0
74 67 77 1.0
75 67 79 1.0
76 67 78 1.0
77 68 70 1.0
78 68 69 1.0
79 69 76 1.0
80 69 74 1.0
81 69 75 1.0
82 70 72 1.0
83 70 71 1.0
84 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

