#!/bin/sh

"$AMSBIN/ams" << eor

Task SinglePoint
System
    Atoms
        Tc -0.7275894546450935 -0.4647851239563108 -0.003057779896322189 adf.R=1.967
        O 0.2510056389597811 -1.43514024631979 0.9862736111324479 adf.R=1.72
        O 0.2517812166178827 0.50290212826111 -0.9981796851663116 adf.R=1.72
        O -1.782274713215964 0.5875114864988089 1.122091799112813 adf.R=1.72
        O -1.688596438232733 -1.446973106880593 -1.000428146036383 adf.R=1.72
        H -2.426367870835289 1.131828717417527 0.6324303979170088 adf.R=1.30
    End
    BondOrders
         1 2 1.0
         1 3 1.0
         1 4 1.0
         1 5 1.0
         4 6 1.0
    End
End

Engine ADF
    Basis
        Type TZ2P
        Core None
    End
    Save TAPE10
    XC
        GGA OPBE
    End
    Relativity
        Level Spin-Orbit
    End
    Symmetry NOSYM
    Solvation
        Surf Delley
        Solv name=Acetonitrile cav0=0.0 cav1=0.0067639
        Charged method=CONJ
        C-Mat POT
        SCF VAR ALL 
        CSMRSP
    End
    NumericalQuality VeryGood
EndEngine
eor

# =======
# NMR NMR
# =======

cp "${AMS_RESULTSDIR-${AMS_JOBNAME-ams}.results}/adf.rkf" TAPE21
cp "${AMS_RESULTSDIR-${AMS_JOBNAME-ams}.results}/TAPE10" TAPE10

"$AMSBIN/nmr" << eor
NMR
    out    iso    tens
    adfgui
    Atoms 1 
    u1k best
    calc all
End

eor

mv TAPE21 "${AMS_RESULTSDIR-${AMS_JOBNAME-ams}.results}/adf.rkf"
rm -f TAPE10 TAPE15


