#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
 1.U        -0.044683    0.030936   -0.032393    R=2.100
 2.O        -2.124169   -0.383679    0.321969    R=1.72
 3.H         0.455557    0.681082    2.971246    R=1.30
 4.O         2.163583    0.531402    1.102492    R=1.72
 5.O         2.216045    0.483912   -1.079554    R=1.72
 6.N         2.868100    0.660003    0.023885    R=1.83
 7.O         4.064956    0.928474    0.047065    R=1.72
 8.O         0.353488   -1.742913   -0.016569    R=1.72
 9.O        -0.386978    1.815180   -0.135501    R=1.72
10.H        -0.096939   -0.842896   -3.034881     R=1.30
11.H        -2.411694   -1.308245    0.460038     R=1.30
12.O        -0.176977    0.099212    2.504042     R=1.72
13.H        -1.057489    0.369443    2.833086     R=1.30
14.O        -0.391883   -0.094754   -2.480178     R=1.72
15.H        -0.376316    0.690990   -3.060636     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

RELATIVISTIC Scalar ZORA

GEOMETRY
	converge grad=1e-4
END

SCANFREQ -1000 0

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor









