#! /bin/sh

# ==============================
# The Molecule
# ==============================

"$ADFBIN/adf" <<eor
ATOMS
1 U      -0.000000000000      -0.000000000000       0.000000000000     R=2.100
2 O      -0.538782308800       1.664036153000       0.562237829700     R=1.72
3 O       0.538782308800      -1.664036153000      -0.562237829700     R=1.72
4 O       2.349726379000       0.747085742600       0.040575922100     R=1.72
5 O       1.596643444000      -0.116776510500       1.875653898000     R=1.72
6 N       2.580331991000       0.412125312600       1.252932069000     R=1.83
7 O       3.671594003000       0.586420470200       1.782813211000     R=1.72
8 O      -1.008696821000      -1.006584051000       2.012536672000     R=1.72
9 N      -2.163721843000      -1.208121736000       1.502181375000     R=1.83
10 O      -2.300510631000      -0.841119841600       0.284896156400     R=1.72
11 O      -3.078793948000      -1.719054243000       2.137473922000     R=1.72
12 O      -1.341029558000       0.259498308700      -2.053112594000     R=1.72
13 N      -0.416610147500       0.795996423300      -2.755113444000     R=1.83
14 O       0.703867186300       0.957896352100      -2.160550054000     R=1.72
15 O      -0.592800054800       1.132633773000      -3.920287133000     R=1.72
END

GUIBONDS
1 1 2 2.0
2 1 3 1.0
3 1 4 1.0
4 1 5 1.0
5 1 12 1.0
6 1 14 1.0
7 1 8 1.0
8 1 10 1.0
9 1 6 1.0
10 4 6 1.0
11 5 6 1.0
12 6 7 1.0
13 8 9 1.0
14 9 11 1.0
15 9 10 1.0
16 12 13 1.0
17 13 15 1.0
18 13 14 1.0
END

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

CHARGE -1.0

BASIS
type TZP
core None
createoutput None
END

XC
GGA Becke Perdew
END

RELATIVISTIC Scalar ZORA



SCANFREQ -1000 0

GEOMETRY
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor









