cd #! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
 1.U         0.041243    0.019182   -0.058008    R=2.100
 2.H         3.073851    0.585488   -0.040986    R=1.30
 3.H        -2.193524   -2.206974    0.165497    R=1.30
 4.H        -2.313793    1.476480   -0.403102    R=1.30
 5.O        -0.377369    2.112397   -0.699631    R=1.72
 6.H        -0.337596    2.783021    0.010290    R=1.30
 7.O         1.347301   -1.690799    0.389216    R=1.72
 8.O        -0.153759   -0.545962   -1.791365    R=1.72
 9.O         0.190028    0.581297    1.681869    R=1.72
10.O         2.369274    0.925731   -0.627215    R=1.72
11.H         2.426918    1.898981   -0.555243    R=1.30
12.O        -1.510132   -1.909554    0.798029    R=1.72
13.H        -0.888800   -2.663558    0.863481    R=1.30
14.O        -2.565599    0.561391   -0.132027    R=1.72
15.H        -2.990401    0.670938    0.741766    R=1.30
16.H         1.547139   -2.283919   -0.361673    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

AnalyticalFreq
END

NumericalQuality Good

SCANFREQ -1000 0

NOPRINT LOGFILE

eor








