===================================================
1. Sample data for for fitting to an EMO potential
===================================================
1 101 1.0 0 0 0 0 % PSEL NTP UNC IROUND LPPOT prFIT prDIFF
1.88653358d0 15795.1d0 0.d0 % Re De VMIN
0 0 0 % IFXRe IFXDe IFXVMIN
1.27263185744278 15779.01494490216
1.27327384018599 15733.75964567196 1.27435125787419 15658.02169863633
1.27583333934101 15554.27115742115 1.27769354944942 15424.75760065909
1.27990913199516 15271.52292783471 1.28246073055685 15096.41408441944
1.28533207261631 14901.09564985342 1.28850970563499 14687.06222657656
1.29198277636327 14455.65057295593 1.29574284668412 14208.05142760175
1.29978374089745 13945.32097720924 1.30410142064656 13668.39192470874
1.30869388475278 13378.08411915137 1.31356109212164 13075.11471340259
1.31870490666139 12760.10782036122 1.32412906385398 12433.60364306624
1.32983915927281 12096.06705869898 1.33584265998404 11747.89564113306
1.34214894042987 11389.42711132992 1.34876934510735 11020.94620952222
1.35572269569781 10642.69098777300 1.36303003514904 10254.85852614313
1.37071534769550 9857.61008034484 1.37880637457872 9451.07567340393
1.38733552236517 9035.35814849868 1.39634088170374 8610.53670478794
1.40586739970834 8176.66994268661 1.41596828170263 7733.79844969106
1.42670674238721 7281.94696250262 1.43815829029988 6821.12614584201
1.45041382625359 6351.33403299273 1.46358399081091 5872.55717775632
1.47780545428256 5384.77157214772 1.49325029754690 4887.94338880370
1.51014047711566 4382.02961172252 1.52877103890559 3866.97862359792
1.54954930328844 3342.73082265578 1.57306554959751 2809.21934654652
1.59444609265762 2375.69130719870 1.60622288307612 2156.67406538804
1.61888488247225 1936.14783396631 1.63259897575096 1714.10737152743
1.64759065095732 1490.54737204525 1.66417732548816 1265.46248700455
1.68283083085370 1038.84734984010 1.70430799871312 810.69660285449
1.72997038943680 581.00492678794 1.76279951083522 349.76707321686
1.81307314119747 116.97789996057 1.88705009889396 0.00000000000
1.96769517603239 116.97789996057 2.03135827083286 349.76707321686
2.07764630024764 581.00492678794 2.11683564094010 810.69660285449
2.15190683637149 1038.84734984010 2.18422086769690 1265.46248700455
2.21453432471999 1490.54737204525 2.24331909085724 1714.10737152743
2.27089288956752 1936.14783396631 2.29748173332110 2156.67406538804
2.32325321765905 2375.69130719870 2.37283030205624 2809.21934654652
2.43199189394290 3342.73082265578 2.48887793654518 3866.97862359792
2.54410043041310 4382.02961172252 2.59808980397705 4887.94338880370
2.65116528053317 5384.77157214772 2.70357417354405 5872.55717775632
2.75551556411033 6351.33403299273 2.80715551742447 6821.12614584201
2.85863744680374 7281.94696250262 2.91008957427635 7733.79844969106
2.96163060477349 8176.66994268661 3.01337429158559 8610.53670478794
3.06543333049125 9035.35814849868 3.11792288728003 9451.07567340393
3.17096399277721 9857.61008034484 3.22468700777581 10254.85852614313
3.27923535597148 10642.69098777300 3.33476974130368 11020.94620952222
3.39147310688556 11389.42711132992 3.44955665990463 11747.89564113306
3.50927324791250 12096.06705869898 3.57092188821601 12433.60364306624
3.63486041027552 12760.10782036122 3.70152187572707 13075.11471340259
3.77143637617311 13378.08411915137 3.84526064710088 13668.39192470874
3.92381932238662 13945.32097720924 4.00816402293421 14208.05142760175
4.09966068317251 14455.65057295593 4.20012335281574 14687.06222657656
4.31202810411714 14901.09564985342 4.43887297528275 15096.41408441944
4.58582336531524 15271.52292783471 4.76096746621319 15424.75760065909
4.97804002053615 15554.27115742115 5.26332726810017 15658.02169863633
5.67804681677814 15733.75964567196 6.43542911797951 15779.01494490216
5 0 0 11 -1.0 % q p NS NL RREF
5 0 0 11 2.0 % q p NS NL RREF
5 0 0 11 2.2 % q p NS NL RREF
5 0 0 11 2.4 % q p NS NL RREF
5 0 0 11 2.6 % q p NS NL RREF
5 0 0 11 2.8 % q p NS NL RREF
5 0 0 12 2.8 % q p NS NL RREF
5 0 0 13 2.8 % q p NS NL RREF
=====================================================
2. Sample data for for fitting to a PE-MLR potential
=====================================================
2 101 1.0 0 0 5 0 % PSEL NTP UNC IROUND LPPOT prFIT prDIFF
1.88753358d0 15799.2281 -1.04964 % Re De VMIN 1.88653358d0
0 0 0 % IFXRe IFXDe IFXVMIN
3 0.687d0 -2 1 -1 -0.8 % NCMM rhoAB sVSR2 IDSTT APSE yMIN
6 357502.d0 % MMLR(1) CmVAL(1)
8 5.41796d6 % MMLR(2) CmVAL(2)
10 1.1292d8 % MMLR(3) CmVAL(3)
1.27263185744278 15779.01494490216
1.27327384018599 15733.75964567196 1.27435125787419 15658.02169863633
1.27583333934101 15554.27115742115 1.27769354944942 15424.75760065909
1.27990913199516 15271.52292783471 1.28246073055685 15096.41408441944
1.28533207261631 14901.09564985342 1.28850970563499 14687.06222657656
1.29198277636327 14455.65057295593 1.29574284668412 14208.05142760175
1.29978374089745 13945.32097720924 1.30410142064656 13668.39192470874
1.30869388475278 13378.08411915137 1.31356109212164 13075.11471340259
1.31870490666139 12760.10782036122 1.32412906385398 12433.60364306624
1.32983915927281 12096.06705869898 1.33584265998404 11747.89564113306
1.34214894042987 11389.42711132992 1.34876934510735 11020.94620952222
1.35572269569781 10642.69098777300 1.36303003514904 10254.85852614313
1.37071534769550 9857.61008034484 1.37880637457872 9451.07567340393
1.38733552236517 9035.35814849868 1.39634088170374 8610.53670478794
1.40586739970834 8176.66994268661 1.41596828170263 7733.79844969106
1.42670674238721 7281.94696250262 1.43815829029988 6821.12614584201
1.45041382625359 6351.33403299273 1.46358399081091 5872.55717775632
1.47780545428256 5384.77157214772 1.49325029754690 4887.94338880370
1.51014047711566 4382.02961172252 1.52877103890559 3866.97862359792
1.54954930328844 3342.73082265578 1.57306554959751 2809.21934654652
1.59444609265762 2375.69130719870 1.60622288307612 2156.67406538804
1.61888488247225 1936.14783396631 1.63259897575096 1714.10737152743
1.64759065095732 1490.54737204525 1.66417732548816 1265.46248700455
1.68283083085370 1038.84734984010 1.70430799871312 810.69660285449
1.72997038943680 581.00492678794 1.76279951083522 349.76707321686
1.81307314119747 116.97789996057 1.88705009889396 0.00000000000
1.96769517603239 116.97789996057 2.03135827083286 349.76707321686
2.07764630024764 581.00492678794 2.11683564094010 810.69660285449
2.15190683637149 1038.84734984010 2.18422086769690 1265.46248700455
2.21453432471999 1490.54737204525 2.24331909085724 1714.10737152743
2.27089288956752 1936.14783396631 2.29748173332110 2156.67406538804
2.32325321765905 2375.69130719870 2.37283030205624 2809.21934654652
2.43199189394290 3342.73082265578 2.48887793654518 3866.97862359792
2.54410043041310 4382.02961172252 2.59808980397705 4887.94338880370
2.65116528053317 5384.77157214772 2.70357417354405 5872.55717775632
2.75551556411033 6351.33403299273 2.80715551742447 6821.12614584201
2.85863744680374 7281.94696250262 2.91008957427635 7733.79844969106
2.96163060477349 8176.66994268661 3.01337429158559 8610.53670478794
3.06543333049125 9035.35814849868 3.11792288728003 9451.07567340393
3.17096399277721 9857.61008034484 3.22468700777581 10254.85852614313
3.27923535597148 10642.69098777300 3.33476974130368 11020.94620952222
3.39147310688556 11389.42711132992 3.44955665990463 11747.89564113306
3.50927324791250 12096.06705869898 3.57092188821601 12433.60364306624
3.63486041027552 12760.10782036122 3.70152187572707 13075.11471340259
3.77143637617311 13378.08411915137 3.84526064710088 13668.39192470874
3.92381932238662 13945.32097720924 4.00816402293421 14208.05142760175
4.09966068317251 14455.65057295593 4.20012335281574 14687.06222657656
4.31202810411714 14901.09564985342 4.43887297528275 15096.41408441944
4.58582336531524 15271.52292783471 4.76096746621319 15424.75760065909
4.97804002053615 15554.27115742115 5.26332726810017 15658.02169863633
5.67804681677814 15733.75964567196 6.43542911797951 15779.01494490216
5 0 0 11 -1.0 % q p NS NL RREF
5 0 0 11 2.0 % q p NS NL RREF
5 0 0 11 2.2 % q p NS NL RREF
5 0 0 11 2.4 % q p NS NL RREF
5 0 0 11 2.6 % q p NS NL RREF
5 0 0 11 2.8 % q p NS NL RREF
5 0 0 12 2.2 % q p NS NL RREF
5 0 0 13 2.2 % q p NS NL RREF
======================================================
3. Sample data for for fitting to an SE-MLR potential
======================================================
2 101 1.0 0 0 0 1 % PSEL NTP UNC IROUND LPPOT prFIT prDIFF
1.88753358d0 15799.2281 -1.04964 % Re De VMIN 1.88653358d0
0 1 0 % IFXRe IFXDe IFXVMIN
3 0.687d0 -2 1 1 -1.0 % NCMM rhoAB sVSR2 IDSTT APSE yMIN
6 357502.d0 % MMLR(1) CmVAL(1)
8 5.41796d6 % MMLR(2) CmVAL(2)
10 1.1292d8 % MMLR(3) CmVAL(3)
1.27263185744278 15779.01494490216
1.27327384018599 15733.75964567196 1.27435125787419 15658.02169863633
1.27583333934101 15554.27115742115 1.27769354944942 15424.75760065909
1.27990913199516 15271.52292783471 1.28246073055685 15096.41408441944
1.28533207261631 14901.09564985342 1.28850970563499 14687.06222657656
1.29198277636327 14455.65057295593 1.29574284668412 14208.05142760175
1.29978374089745 13945.32097720924 1.30410142064656 13668.39192470874
1.30869388475278 13378.08411915137 1.31356109212164 13075.11471340259
1.31870490666139 12760.10782036122 1.32412906385398 12433.60364306624
1.32983915927281 12096.06705869898 1.33584265998404 11747.89564113306
1.34214894042987 11389.42711132992 1.34876934510735 11020.94620952222
1.35572269569781 10642.69098777300 1.36303003514904 10254.85852614313
1.37071534769550 9857.61008034484 1.37880637457872 9451.07567340393
1.38733552236517 9035.35814849868 1.39634088170374 8610.53670478794
1.40586739970834 8176.66994268661 1.41596828170263 7733.79844969106
1.42670674238721 7281.94696250262 1.43815829029988 6821.12614584201
1.45041382625359 6351.33403299273 1.46358399081091 5872.55717775632
1.47780545428256 5384.77157214772 1.49325029754690 4887.94338880370
1.51014047711566 4382.02961172252 1.52877103890559 3866.97862359792
1.54954930328844 3342.73082265578 1.57306554959751 2809.21934654652
1.59444609265762 2375.69130719870 1.60622288307612 2156.67406538804
1.61888488247225 1936.14783396631 1.63259897575096 1714.10737152743
1.64759065095732 1490.54737204525 1.66417732548816 1265.46248700455
1.68283083085370 1038.84734984010 1.70430799871312 810.69660285449
1.72997038943680 581.00492678794 1.76279951083522 349.76707321686
1.81307314119747 116.97789996057 1.88705009889396 0.00000000000
1.96769517603239 116.97789996057 2.03135827083286 349.76707321686
2.07764630024764 581.00492678794 2.11683564094010 810.69660285449
2.15190683637149 1038.84734984010 2.18422086769690 1265.46248700455
2.21453432471999 1490.54737204525 2.24331909085724 1714.10737152743
2.27089288956752 1936.14783396631 2.29748173332110 2156.67406538804
2.32325321765905 2375.69130719870 2.37283030205624 2809.21934654652
2.43199189394290 3342.73082265578 2.48887793654518 3866.97862359792
2.54410043041310 4382.02961172252 2.59808980397705 4887.94338880370
2.65116528053317 5384.77157214772 2.70357417354405 5872.55717775632
2.75551556411033 6351.33403299273 2.80715551742447 6821.12614584201
2.85863744680374 7281.94696250262 2.91008957427635 7733.79844969106
2.96163060477349 8176.66994268661 3.01337429158559 8610.53670478794
3.06543333049125 9035.35814849868 3.11792288728003 9451.07567340393
3.17096399277721 9857.61008034484 3.22468700777581 10254.85852614313
3.27923535597148 10642.69098777300 3.33476974130368 11020.94620952222
3.39147310688556 11389.42711132992 3.44955665990463 11747.89564113306
3.50927324791250 12096.06705869898 3.57092188821601 12433.60364306624
3.63486041027552 12760.10782036122 3.70152187572707 13075.11471340259
3.77143637617311 13378.08411915137 3.84526064710088 13668.39192470874
3.92381932238662 13945.32097720924 4.00816402293421 14208.05142760175
4.09966068317251 14455.65057295593 4.20012335281574 14687.06222657656
4.31202810411714 14901.09564985342 4.43887297528275 15096.41408441944
4.58582336531524 15271.52292783471 4.76096746621319 15424.75760065909
4.97804002053615 15554.27115742115 5.26332726810017 15658.02169863633
5.67804681677814 15733.75964567196 6.43542911797951 15779.01494490216
3 5 2 11 2.8 % q p NS NL RREF
3 5 3 11 2.8 % q p NS NL RREF
3 5 4 11 2.8 % q p NS NL RREF
3 5 4 11 2.0 % q p NS NL RREF
3 5 4 11 2.2 % q p NS NL RREF
3 5 4 11 2.4 % q p NS NL RREF
3 5 4 11 2.6 % q p NS NL RREF
3 5 4 11 2.8 % q p NS NL RREF
3 5 4 11 3.0 % q p NS NL RREF
3 5 4 11 3.2 % q p NS NL RREF
3 5 4 11 3.4 % q p NS NL RREF
3 5 4 11 3.6 % q p NS NL RREF
===================================================
4. Sample data for for fitting to a DELR potential
===================================================
3 101 1.0 0 0 0 0 % PSEL NTP UNC IROUND LPPOT prFIT prDIFF
1.88653358d0 15795.1d0 0.d0 % Re De VMIN
0 0 0 % IFXRe IFXDe IFXVMIN
3 0.687d0 -2 1 0 -0.8 % NCMM rhoAB sVSR2 IDSTT APSE yMIN
6 357502.d0 % MMLR(1) CmVAL(1)
8 5.41796d6 % MMLR(2) CmVAL(2)
10 1.1292d8 % MMLR(3) CmVAL(3)
1.27263185744278 15779.01494490216
1.27327384018599 15733.75964567196 1.27435125787419 15658.02169863633
1.27583333934101 15554.27115742115 1.27769354944942 15424.75760065909
1.27990913199516 15271.52292783471 1.28246073055685 15096.41408441944
1.28533207261631 14901.09564985342 1.28850970563499 14687.06222657656
1.29198277636327 14455.65057295593 1.29574284668412 14208.05142760175
1.29978374089745 13945.32097720924 1.30410142064656 13668.39192470874
1.30869388475278 13378.08411915137 1.31356109212164 13075.11471340259
1.31870490666139 12760.10782036122 1.32412906385398 12433.60364306624
1.32983915927281 12096.06705869898 1.33584265998404 11747.89564113306
1.34214894042987 11389.42711132992 1.34876934510735 11020.94620952222
1.35572269569781 10642.69098777300 1.36303003514904 10254.85852614313
1.37071534769550 9857.61008034484 1.37880637457872 9451.07567340393
1.38733552236517 9035.35814849868 1.39634088170374 8610.53670478794
1.40586739970834 8176.66994268661 1.41596828170263 7733.79844969106
1.42670674238721 7281.94696250262 1.43815829029988 6821.12614584201
1.45041382625359 6351.33403299273 1.46358399081091 5872.55717775632
1.47780545428256 5384.77157214772 1.49325029754690 4887.94338880370
1.51014047711566 4382.02961172252 1.52877103890559 3866.97862359792
1.54954930328844 3342.73082265578 1.57306554959751 2809.21934654652
1.59444609265762 2375.69130719870 1.60622288307612 2156.67406538804
1.61888488247225 1936.14783396631 1.63259897575096 1714.10737152743
1.64759065095732 1490.54737204525 1.66417732548816 1265.46248700455
1.68283083085370 1038.84734984010 1.70430799871312 810.69660285449
1.72997038943680 581.00492678794 1.76279951083522 349.76707321686
1.81307314119747 116.97789996057 1.88705009889396 0.00000000000
1.96769517603239 116.97789996057 2.03135827083286 349.76707321686
2.07764630024764 581.00492678794 2.11683564094010 810.69660285449
2.15190683637149 1038.84734984010 2.18422086769690 1265.46248700455
2.21453432471999 1490.54737204525 2.24331909085724 1714.10737152743
2.27089288956752 1936.14783396631 2.29748173332110 2156.67406538804
2.32325321765905 2375.69130719870 2.37283030205624 2809.21934654652
2.43199189394290 3342.73082265578 2.48887793654518 3866.97862359792
2.54410043041310 4382.02961172252 2.59808980397705 4887.94338880370
2.65116528053317 5384.77157214772 2.70357417354405 5872.55717775632
2.75551556411033 6351.33403299273 2.80715551742447 6821.12614584201
2.85863744680374 7281.94696250262 2.91008957427635 7733.79844969106
2.96163060477349 8176.66994268661 3.01337429158559 8610.53670478794
3.06543333049125 9035.35814849868 3.11792288728003 9451.07567340393
3.17096399277721 9857.61008034484 3.22468700777581 10254.85852614313
3.27923535597148 10642.69098777300 3.33476974130368 11020.94620952222
3.39147310688556 11389.42711132992 3.44955665990463 11747.89564113306
3.50927324791250 12096.06705869898 3.57092188821601 12433.60364306624
3.63486041027552 12760.10782036122 3.70152187572707 13075.11471340259
3.77143637617311 13378.08411915137 3.84526064710088 13668.39192470874
3.92381932238662 13945.32097720924 4.00816402293421 14208.05142760175
4.09966068317251 14455.65057295593 4.20012335281574 14687.06222657656
4.31202810411714 14901.09564985342 4.43887297528275 15096.41408441944
4.58582336531524 15271.52292783471 4.76096746621319 15424.75760065909
4.97804002053615 15554.27115742115 5.26332726810017 15658.02169863633
5.67804681677814 15733.75964567196 6.43542911797951 15779.01494490216
5 0 0 11 -1.0 % q p NS NL RREF
5 0 0 11 2.0 % q p NS NL RREF
5 0 0 11 2.2 % q p NS NL RREF
5 0 0 11 2.4 % q p NS NL RREF
5 0 0 11 2.6 % q p NS NL RREF
5 0 0 11 2.8 % q p NS NL RREF
5 0 0 12 2.2 % q p NS NL RREF
5 0 0 13 2.2 % q p NS NL RREF
===================================================
5. Sample data for for fitting to a GPEF potential
===================================================
4 101 1.0 0 0 0 0 % PSEL NTP UNC IROUND LPPOT prFIT prDIFF
1.88653358d0 0.d0 0.d0 % Re De VMIN
0 1 0 % IFXRe IFXDe IFXVMIN
1.d0 1.d0 % a_S b_S
1.27263185744278 15779.01494490216
1.27327384018599 15733.75964567196 1.27435125787419 15658.02169863633
1.27583333934101 15554.27115742115 1.27769354944942 15424.75760065909
1.27990913199516 15271.52292783471 1.28246073055685 15096.41408441944
1.28533207261631 14901.09564985342 1.28850970563499 14687.06222657656
1.29198277636327 14455.65057295593 1.29574284668412 14208.05142760175
1.29978374089745 13945.32097720924 1.30410142064656 13668.39192470874
1.30869388475278 13378.08411915137 1.31356109212164 13075.11471340259
1.31870490666139 12760.10782036122 1.32412906385398 12433.60364306624
1.32983915927281 12096.06705869898 1.33584265998404 11747.89564113306
1.34214894042987 11389.42711132992 1.34876934510735 11020.94620952222
1.35572269569781 10642.69098777300 1.36303003514904 10254.85852614313
1.37071534769550 9857.61008034484 1.37880637457872 9451.07567340393
1.38733552236517 9035.35814849868 1.39634088170374 8610.53670478794
1.40586739970834 8176.66994268661 1.41596828170263 7733.79844969106
1.42670674238721 7281.94696250262 1.43815829029988 6821.12614584201
1.45041382625359 6351.33403299273 1.46358399081091 5872.55717775632
1.47780545428256 5384.77157214772 1.49325029754690 4887.94338880370
1.51014047711566 4382.02961172252 1.52877103890559 3866.97862359792
1.54954930328844 3342.73082265578 1.57306554959751 2809.21934654652
1.59444609265762 2375.69130719870 1.60622288307612 2156.67406538804
1.61888488247225 1936.14783396631 1.63259897575096 1714.10737152743
1.64759065095732 1490.54737204525 1.66417732548816 1265.46248700455
1.68283083085370 1038.84734984010 1.70430799871312 810.69660285449
1.72997038943680 581.00492678794 1.76279951083522 349.76707321686
1.81307314119747 116.97789996057 1.88705009889396 0.00000000000
1.96769517603239 116.97789996057 2.03135827083286 349.76707321686
2.07764630024764 581.00492678794 2.11683564094010 810.69660285449
2.15190683637149 1038.84734984010 2.18422086769690 1265.46248700455
2.21453432471999 1490.54737204525 2.24331909085724 1714.10737152743
2.27089288956752 1936.14783396631 2.29748173332110 2156.67406538804
2.32325321765905 2375.69130719870 2.37283030205624 2809.21934654652
2.43199189394290 3342.73082265578 2.48887793654518 3866.97862359792
2.54410043041310 4382.02961172252 2.59808980397705 4887.94338880370
2.65116528053317 5384.77157214772 2.70357417354405 5872.55717775632
2.75551556411033 6351.33403299273 2.80715551742447 6821.12614584201
2.85863744680374 7281.94696250262 2.91008957427635 7733.79844969106
2.96163060477349 8176.66994268661 3.01337429158559 8610.53670478794
3.06543333049125 9035.35814849868 3.11792288728003 9451.07567340393
3.17096399277721 9857.61008034484 3.22468700777581 10254.85852614313
3.27923535597148 10642.69098777300 3.33476974130368 11020.94620952222
3.39147310688556 11389.42711132992 3.44955665990463 11747.89564113306
3.50927324791250 12096.06705869898 3.57092188821601 12433.60364306624
3.63486041027552 12760.10782036122 3.70152187572707 13075.11471340259
3.77143637617311 13378.08411915137 3.84526064710088 13668.39192470874
3.92381932238662 13945.32097720924 4.00816402293421 14208.05142760175
4.09966068317251 14455.65057295593 4.20012335281574 14687.06222657656
4.31202810411714 14901.09564985342 4.43887297528275 15096.41408441944
4.58582336531524 15271.52292783471 4.76096746621319 15424.75760065909
4.97804002053615 15554.27115742115 5.26332726810017 15658.02169863633
5.67804681677814 15733.75964567196 6.43542911797951 15779.01494490216
4 0 13 16 0.0 % q p NS NL RREF
2 0 10 13 0.0 % q p NS NL RREF