ATOMS
1 Mo      -2.154353931000       3.727358423000      -4.865856211000  f=Region_1 b=Region_1 
2 O      -1.172920989000       3.909602431000      -3.465790490000  f=Region_1 b=Region_1 
3 O      -1.442457705000       5.063059688000      -6.086595020000  f=Region_1 b=Region_1 
4 O       0.243061331100       4.700143411000      -8.516626834000  f=Region_1 b=Region_1 
5 Mo       1.571227232000       5.188301047000      -9.579540374000  f=Region_1 b=Region_1 
6 O       2.676052578000       5.983623218000      -8.570541062000  f=Region_1 b=Region_1 
7 O      -3.518366508000       2.454555375000      -3.795029992000  f=Region_1 b=Region_1 
8 Mo      -4.054073830000       1.996570029000      -2.169449153000  f=Region_1 b=Region_1 
9 O      -4.565917180000       3.949767780000      -1.732176314000  f=Region_1 b=Region_1 
10 Mo      -4.421492935000       5.783907500000      -2.653374457000  f=Region_1 b=Region_1 
11 O      -3.206912187000       6.672992232000      -1.874449028000  f=Region_1 b=Region_1 
12 O      -3.624393016000       5.081195435000      -4.067509721000  f=Region_1 b=Region_1 
13 Mo      -0.443756238000       3.561152532000      -6.836728893000  f=Region_1 b=Region_1 
14 O      -2.631417169000       1.697213319000      -1.300368519000  f=Region_1 b=Region_1 
15 O      -5.408782210000       2.120919712000      -0.471889251400  f=Region_1 b=Region_1 
16 Mo      -6.577130591000       0.890175369500       0.700721174500  f=Region_1 b=Region_1 
17 O      -6.094782568000       0.557808549900       2.285620507000  f=Region_1 b=Region_1 
18 O      -4.834614988000       0.262750908000      -2.487724562000  f=Region_1 b=Region_1 
19 Mo      -5.667987779000       4.055787885000       0.010336707100  f=Region_1 b=Region_1 
20 O      -7.122065821000       5.202679063000       0.858985350300  f=Region_1 b=Region_1 
21 Mo      -7.132573161000       7.064036891000      -0.045234307310  f=Region_1 b=Region_1 
22 O      -6.868636235000       8.145250028000      -1.498351270000  f=Region_1 b=Region_1 
23 O      -4.435589067000       4.296842702000       1.132756804000  f=Region_1 b=Region_1 
24 O       0.323379784700       2.061440581000      -8.174964618000  f=Region_1 b=Region_1 
25 O      -6.990103774000       2.910834991000       1.047828826000  f=Region_1 b=Region_1 
26 Mo      -8.128286249000       4.084798208000       2.287852740000  f=Region_1 b=Region_1 
27 O      -7.211713267000       4.113574327000       3.704480146000  f=Region_1 b=Region_1 
28 O      -5.776535371000       5.821353240000      -0.939454053800  f=Region_1 b=Region_1 
29 O      -8.399189221000       0.481351411300       0.680967748800  f=Region_1 b=Region_1 
30 O      -5.810674738000      -0.480317292000      -0.254985898700  f=Region_1 b=Region_1 
31 O      -9.282955009000       2.651682355000       2.585708340000  f=Region_1 b=Region_1 
32 O      -9.221926585000       5.574851367000       2.422173214000  f=Region_1 b=Region_1 
33 O      -5.630728767000       7.063616362000      -3.436525998000  f=Region_1 b=Region_1 
34 O      -9.009296573000       7.142277563000       0.255550711900  f=Region_1 b=Region_1 
35 Mo       1.860802051000       1.431683656000      -8.803755000000  f=Region_1 b=Region_1 
36 O      -6.482543077000       7.941971174000       1.242055082000  f=Region_1 b=Region_1 
37 O       2.895038374000       4.919241850000     -11.287779940000  f=Region_1 b=Region_1 
38 Mo       3.677286639000       3.059069397000     -11.191811560000  f=Region_1 b=Region_1 
39 O       3.998615105000       3.820241206000     -13.044915990000  f=Region_1 b=Region_1 
40 Mo       4.756394608000       2.365834915000     -14.321586250000  f=Region_1 b=Region_1 
41 O       6.423568071000       2.127811078000     -14.223536570000  f=Region_1 b=Region_1 
42 O       2.257169303000       3.256348187000      -9.726765395000  f=Region_1 b=Region_1 
43 O       0.723957812200       6.560855237000     -10.654639760000  f=Region_1 b=Region_1 
44 Mo       3.384868532000       5.822677034000     -13.042353410000  f=Region_1 b=Region_1 
45 O       2.932938940000       5.613511808000     -14.882586080000  f=Region_1 b=Region_1 
46 O       3.306479343000       1.255080183000     -10.383915050000  f=Region_1 b=Region_1 
47 O       2.309782402000       7.190768011000     -12.492352700000  f=Region_1 b=Region_1 
48 O       4.933092589000       6.495430517000     -13.072346840000  f=Region_1 b=Region_1 
49 O       1.449081208000      -0.412129156200      -9.163374857000  f=Region_1 b=Region_1 
50 O       2.904435449000       1.393306052000      -7.472363212000  f=Region_1 b=Region_1 
51 O       5.132674847000       3.409022016000     -10.419262920000  f=Region_1 b=Region_1 
52 O       4.229717805000       1.584718787000     -12.488268830000  f=Region_1 b=Region_1 
53 O       4.565494932000      -1.125102787000     -12.984101990000  f=Region_1 b=Region_1 
54 O       3.597875748000      -1.371463062000     -10.239280440000  f=Region_1 b=Region_1 
55 O       4.138913734000       0.853676659100     -15.220241220000  f=Region_1 b=Region_1 
56 O       4.606584658000       3.702273090000     -15.592632480000  f=Region_1 b=Region_1 
57 Mo       4.398061516000      -0.171442702400     -11.387399450000  f=Region_1 b=Region_1 
58 H       3.759476278000      -1.291125009000     -13.525125050000  f=Region_1 b=Region_1 
59 H       2.666468230000      -1.178432339000      -9.859403730000  f=Region_1 b=Region_1 
60 H       0.625967688600      -0.570345938800      -9.678348762000  f=Region_1 b=Region_1 
61 H       3.187679913000       0.835840256600     -15.479086710000  f=Region_1 b=Region_1 
62 H       3.890189063000       4.414166539000     -15.534980660000  f=Region_1 b=Region_1 
63 H       1.989208892000       5.391205397000     -15.058700850000  f=Region_1 b=Region_1 
64 H      -8.847697478000       0.504154692100      -0.196811625900  f=Region_1 b=Region_1 
65 H      -5.484950053000      -0.327085232500      -1.222257444000  f=Region_1 b=Region_1 
66 H      -5.452204770000       0.207921823700      -3.251474136000  f=Region_1 b=Region_1 
67 H      -9.916609723000       2.395747509000       1.875731624000  f=Region_1 b=Region_1 
68 O       5.997826297000      -0.068745990560     -10.853415220000  f=Region_1 b=Region_1 
69 H      -9.409151907000       6.161663690000       1.626139717000  f=Region_1 b=Region_1 
70 H      -9.565849334000       6.837810357000      -0.498809930500  f=Region_1 b=Region_1 
71 H       1.529754555000       7.026339599000     -11.808428900000  f=Region_1 b=Region_1 
72 H      -0.190593354100       6.355024893000     -10.951803050000  f=Region_1 b=Region_1 
73 H      -6.177921498000       6.726678122000      -4.181632617000  f=Region_1 b=Region_1 
74 H      -6.508882855000       7.780779167000      -2.399491903000  f=Region_1 b=Region_1 
75 O       1.082708770000       3.702958637000      -6.060963527000  f=Region_1 b=Region_1 
76 O      -1.371700929000       2.204523366000      -5.789158990000  f=Region_1 b=Region_1 
77 O      -3.733863333000       3.576818726000      -6.437690172000  f=Region_2 b=Region_2 
78 C      -3.443167929000       3.536068460000      -7.690500702000  f=Region_2 b=Region_2 
79 O      -2.248280775000       3.432435190000      -8.154745732000  f=Region_2 b=Region_2 
80 C      -4.581480158000       3.602734759000      -8.682510974000  f=Region_2 b=Region_2 
81 H      -5.436005771000       4.084872366000      -8.192554619000  f=Region_2 b=Region_2 
82 H      -4.256057157000       4.230541695000      -9.522916246000  f=Region_2 b=Region_2 
83 H      -4.137145326000       1.714670090000      -9.698964988000  f=Region_2 b=Region_2 
84 C      -4.981069821000       2.208067711000      -9.198984554000  f=Region_2 b=Region_2 
85 H      -5.326040356000       1.565265328000      -8.376436204000  f=Region_2 b=Region_2 
86 H      -5.799508825000       2.308266170000      -9.922852683000  f=Region_2 b=Region_2 
END

GUIBONDS
1 1 2 2.0
2 1 3 1.0
3 1 76 1.0
4 1 7 1.0
5 1 12 1.0
6 1 77 1.0
7 1 13 3.0
8 3 13 1.0
9 4 5 1.0
10 4 13 1.0
11 5 6 3
12 5 43 1.0
13 5 42 1.0
14 5 37 1.0
15 7 8 1.0
16 8 14 3
17 8 18 1.0
18 8 9 1.0
19 8 15 1.0
20 9 10 1.0
21 9 19 1.0
22 10 11 3
23 10 12 1.0
24 10 33 1.0
25 10 28 1.0
26 13 75 2.0
27 13 76 1.0
28 13 24 1.0
29 13 79 1.0
30 15 19 1.0
31 15 16 1.0
32 16 17 3
33 16 30 1.0
34 16 29 1.0
35 16 25 1.0
36 18 66 1.0
37 19 23 3
38 19 28 1.0
39 19 25 1.0
40 19 20 1.0
41 20 21 1.0
42 20 26 1.0
43 21 36 3
44 21 22 1.0
45 21 34 1.0
46 21 28 1.0
47 22 74 1.0
48 24 35 1.0
49 25 26 1.0
50 26 27 3
51 26 32 1.0
52 26 31 1.0
53 29 64 1.0
54 30 65 1.0
55 31 67 1.0
56 32 69 1.0
57 33 73 1.0
58 34 70 1.0
59 35 50 3
60 35 49 1.0
61 35 42 1.0
62 35 46 1.0
63 37 38 1.0
64 37 44 1.0
65 38 51 3
66 38 46 1.0
67 38 39 1.0
68 38 52 1.0
69 38 42 1.0
70 39 40 1.0
71 39 44 1.0
72 40 41 3
73 40 56 1.0
74 40 55 1.0
75 40 52 1.0
76 43 72 1.0
77 44 48 3
78 44 47 1.0
79 44 45 1.0
80 45 63 1.0
81 46 57 1.0
82 47 71 1.0
83 49 60 1.0
84 52 57 1.0
85 53 58 1.0
86 53 57 1.0
87 54 59 1.0
88 54 57 1.0
89 55 61 1.0
90 56 62 1.0
91 57 68 3
92 77 78 1.0
93 78 79 1.0
94 78 80 1.0
95 80 81 1.0
96 80 82 1.0
97 80 84 1.0
98 83 84 1.0
99 84 86 1.0
100 84 85 1.0
END

CHARGE 5

Fragments
    Region_1 linkerGAS.t21 
    Region_2 ligandoGAS.t21 
end

BASIS
type TZP
core Small
createoutput None
END

RELATIVISTIC ZORA

SYMMETRY NOSYM

GEOMETRY SP
   Branch old
END

SOLVATION
  SOLV name=water
END

XC
 GGA BP86
END

INTEGRATION 5

SCF
  iterations 150
END

endinput
