#! /bin/sh

# dependency: {} Restart.t13
# ==============================
# The Molecule
# ==============================

"$ADFBIN/adf" <<eor
ATOMS
1 U       1.805306000000       0.921041000000       0.004401000000     R=2.100
2 H       0.741149490200      -1.586548674000      -0.784680015600     R=1.30
3 O       3.384569000000       2.947925000000      -0.008143000000     R=1.72
4 O      -0.566926000000       1.051934000000       0.017663000000     R=1.72
5 O       4.372702000000       1.002346000000      -0.007097000000     R=1.72
6 H      -3.346275000000       1.448348000000       2.036000000000     R=1.30
7 H      -3.065936000000       1.625233000000      -2.039049000000     R=1.30
8 O       5.581752000000       2.839344000000      -0.195517000000     R=1.72
9 N       4.501578000000       2.291743000000       0.076093000000     R=1.83
10 O       1.878379000000       0.945503000000      -1.812392000000     R=1.72
11 O       1.892207000000       0.965281000000       1.823119000000     R=1.72
12 H      -0.152644000000       7.158828000000      -0.040641000000     R=1.30
13 H       5.415699000000      -4.540069000000       0.009202000000     R=1.30
14 N       3.238942000000      -1.329116000000       0.014306000000     R=1.83
15 C       3.626607000000      -1.894483000000       1.177248000000     R=2.00
16 C       3.684317000000      -1.869410000000      -1.138369000000     R=2.00
17 C       4.332609000000      -3.100048000000       1.210823000000     R=2.00
18 C       4.632874000000      -2.891024000000      -1.155401000000     R=2.00
19 C       4.850305000000      -3.607654000000       0.019707000000     R=2.00
20 H       3.050020000000      -1.584195000000       2.046125000000     R=1.30
21 H       3.471796000000      -1.295177000000      -2.042030000000     R=1.30
22 H       5.070178000000      -3.204925000000      -2.102850000000     R=1.30
23 H       4.401692000000      -3.658638000000       2.143388000000     R=1.30
24 N       0.836786000000       3.402940000000      -0.013513000000     R=1.83
25 C       0.623325000000       4.072766000000       1.138506000000     R=2.00
26 C       0.689445000000       4.074389000000      -1.172112000000     R=2.00
27 C       0.189930000000       5.397189000000       1.164727000000     R=2.00
28 C       0.481510000000       5.451119000000      -1.213698000000     R=2.00
29 C       0.133756000000       6.108807000000      -0.032603000000     R=2.00
30 H       0.547788000000       3.452893000000       2.035939000000     R=1.30
31 H       0.892912000000       3.508886000000      -2.084516000000     R=1.30
32 H       0.543035000000       5.973224000000      -2.165206000000     R=1.30
33 H      -0.148903000000       5.833777000000       2.107439000000     R=1.30
34 U      -1.868569000000      -0.950785000000       0.019901000000     R=2.100
35 O      -3.412899000000      -2.998544000000       0.095211000000     R=1.72
36 C      -4.472896000000       3.043227000000      -1.223905000000     R=2.00
37 O      -4.403316000000      -0.956436000000       0.052774000000     R=1.72
38 C      -5.062004000000       3.497995000000      -0.036895000000     R=2.00
39 N      -4.571543000000      -2.293311000000       0.056564000000     R=1.83
40 O      -5.810486000000      -2.828135000000       0.080155000000     R=1.72
41 H      -5.219040000000       3.109474000000       2.086477000000     R=1.30
42 H      -4.556813000000       3.610812000000      -2.153773000000     R=1.30
43 O      -1.937033000000      -0.965456000000      -1.804528000000     R=1.72
44 O      -1.914081000000      -0.952719000000       1.847918000000     R=1.72
45 H      -5.696154000000       4.387555000000      -0.025848000000     R=1.30
46 H       1.247522000000      -6.742653000000      -0.157723000000     R=1.30
47 N      -0.817422000000      -3.404083000000      -0.031856000000     R=1.83
48 C      -0.365209000000      -3.983106000000       1.105913000000     R=2.00
49 C      -0.530944000000      -3.987947000000      -1.218240000000     R=2.00
50 C       0.387544000000      -5.216623000000       1.108292000000     R=2.00
51 C       0.143444000000      -5.266281000000      -1.303022000000     R=2.00
52 C       0.669310000000      -5.819384000000      -0.123999000000     R=2.00
53 H      -0.671089000000      -3.502042000000       2.037677000000     R=1.30
54 H      -0.728140000000      -3.383499000000      -2.107519000000     R=1.30
55 H       0.348215000000      -5.701888000000      -2.276222000000     R=1.30
56 H       0.757740000000      -5.634988000000       2.049192000000     R=1.30
57 N      -3.281134000000       1.326190000000      -0.026643000000     R=1.83
58 C      -3.695525000000       1.919069000000       1.116921000000     R=2.00
59 C      -3.732699000000       1.837260000000      -1.198902000000     R=2.00
60 C      -4.822118000000       2.767707000000       1.129008000000     R=2.00
61 O       0.517668000000      -1.067399000000       0.024572000000     R=1.72
62 H      -0.880196036600       1.639839924000      -0.735994444200     R=1.30
END


SOLVATION
    Surf Esurf
    Solvent name=Pyridine cav0=0.0 cav1=0.0067639
    Charged method=CONJ
    C-Mat POT
    SCF VAR ALL 
    CSMRSP
END

BASIS
type TZP
core None
createoutput None
END

XC
GGA Becke Perdew
END

RESTART Restart.t13

RELATIVISTIC Scalar ZORA

SCANFREQ -1000 0

GEOMETRY
END

AnalyticalFreq
END

NOPRINT LOGFILE

eor








