______________________________________________________________________________ MINIMISATION OF INTERACTION ENERGY OF RARE-GAS ATOM AND A MOLECULE, consisting of a sum of London type pairwise attraction and hard van der Waals shell repulsion. Polarizabilities of bound atoms are simulated by cubes of covalent radii. ______________________________________________________________________________ ortho-fluorotoluene...Kr atom x y z r.cov**3/au r.vdW/Angstr C -.495500 .744700 .000000 3.100000 1.700000 C .718100 1.418000 .000000 3.100000 1.700000 C 1.931200 .720900 .000000 3.100000 1.700000 C 1.933100 -.672400 .000000 3.100000 1.700000 C .718400 -1.368800 .000000 3.100000 1.700000 C -.445500 -.633300 .000000 3.100000 1.700000 C -1.822300 1.472500 .000000 3.100000 1.700000 H -2.640700 .741200 .000000 .505000 1.200000 H -1.894200 2.102000 .896100 .505000 1.200000 H -1.894200 2.102000 -.896100 .505000 1.200000 H .726200 2.499900 .000000 .505000 1.200000 H 2.867300 1.263500 .000000 .505000 1.200000 H 2.869700 -1.214200 .000000 .505000 1.200000 H .695200 -2.450600 .000000 .505000 1.200000 F -1.641500 -1.329600 .000000 2.500000 1.470000 Kr .000000 .000000 .000000 16.760000 2.140000 Standoff c.m. distance = 6.57918 Angstr. ______________________________________________________________________________ INITIAL DISPLACEMENT VECTOR FOR THE RG-ATOM: cartesian: .000000 .000000 10.000000 polar: 10.000000 .000000 .000000 MINIMISED ENERGY = -.00327288 << -718.32cm-1 NIT= 17 RUN= 1>> CARTESIAN COORDINATES AND PAIRWISE ENERGIES FOR THE RG-MOLECULE SYSTEM: Atom x y z mass E.attr E.rep C -.495500 .744700 .000000 12.00000 -.0004755 .0000182 C .718100 1.418000 .000000 12.00000 -.0004820 .0000255 C 1.931200 .720900 .000000 12.00000 -.0004774 .0000202 C 1.933100 -.672400 .000000 12.00000 -.0004719 .0000151 C .718400 -1.368800 .000000 12.00000 -.0004719 .0000151 C -.445500 -.633300 .000000 12.00000 -.0004898 .0000379 C -1.822300 1.472500 .000000 12.00000 -.0001641 .0000000 H -2.640700 .741200 .000000 1.00783 -.0000176 .0000000 H -1.894200 2.102000 .896100 1.00783 -.0000429 .0000000 H -1.894200 2.102000 -.896100 1.00783 -.0000087 .0000000 H .726200 2.499900 .000000 1.00783 -.0000382 .0000000 H 2.867300 1.263500 .000000 1.00783 -.0000377 .0000000 H 2.869700 -1.214200 .000000 1.00783 -.0000371 .0000000 H .695200 -2.450600 .000000 1.00783 -.0000371 .0000000 F -1.641500 -1.329600 .000000 18.99840 -.0001532 .0000000 Kr .715387 .043958 3.656176 85.91150 totals: -.00340499 .00013211 -747.31 cm-1 29.00 cm-1 E.int: -.00327288 -718.32 cm-1 MINIMISED DISPLACEMENT VECTOR FOR THE RG-ATOM: cartesian: .715387 .043958 3.656176 polar: 3.725766 11.091298 3.516172 ______________________________________________________________________________ INITIAL DISPLACEMENT VECTOR FOR THE RG-ATOM: cartesian: 2.500000 4.330127 8.660254 polar: 10.000000 30.000000 60.000000 MINIMISED ENERGY = -.00274145 << -601.68cm-1 NIT= 11 RUN= 4>> CARTESIAN COORDINATES AND PAIRWISE ENERGIES FOR THE RG-MOLECULE SYSTEM: Atom x y z mass E.attr E.rep C -.495500 .744700 .000000 12.00000 -.0004859 .0000311 C .718100 1.418000 .000000 12.00000 -.0003519 .0000000 C 1.931200 .720900 .000000 12.00000 -.0002620 .0000000 C 1.933100 -.672400 .000000 12.00000 -.0002633 .0000000 C .718400 -1.368800 .000000 12.00000 -.0003569 .0000000 C -.445500 -.633300 .000000 12.00000 -.0005027 .0000715 C -1.822300 1.472500 .000000 12.00000 -.0002181 .0000000 H -2.640700 .741200 .000000 1.00783 -.0000265 .0000000 H -1.894200 2.102000 .896100 1.00783 -.0000636 .0000000 H -1.894200 2.102000 -.896100 1.00783 -.0000103 .0000000 H .726200 2.499900 .000000 1.00783 -.0000294 .0000000 H 2.867300 1.263500 .000000 1.00783 -.0000195 .0000000 H 2.869700 -1.214200 .000000 1.00783 -.0000197 .0000000 H .695200 -2.450600 .000000 1.00783 -.0000302 .0000000 F -1.641500 -1.329600 .000000 18.99840 -.0002042 .0000000 Kr -.006110 .010443 3.799443 85.91150 totals: -.00284415 .00010269 -624.22 cm-1 22.54 cm-1 E.int: -.00274145 -601.68 cm-1 MINIMISED DISPLACEMENT VECTOR FOR THE RG-ATOM: cartesian: -.006110 .010443 3.799443 polar: 3.799462 -.182449 300.329709 ______________________________________________________________________________ INITIAL DISPLACEMENT VECTOR FOR THE RG-ATOM: cartesian: .000000 -8.660254 5.000000 polar: 10.000000 60.000000 -90.000000 MINIMISED ENERGY = -.00265395 << -582.48cm-1 NIT= 21 RUN= 23>> CARTESIAN COORDINATES AND PAIRWISE ENERGIES FOR THE RG-MOLECULE SYSTEM: Atom x y z mass E.attr E.rep C -.495500 .744700 .000000 12.00000 -.0004571 .0000069 C .718100 1.418000 .000000 12.00000 -.0001545 .0000000 C 1.931200 .720900 .000000 12.00000 -.0000731 .0000000 C 1.933100 -.672400 .000000 12.00000 -.0000771 .0000000 C .718400 -1.368800 .000000 12.00000 -.0001783 .0000000 C -.445500 -.633300 .000000 12.00000 -.0004991 .0000601 C -1.822300 1.472500 .000000 12.00000 -.0004888 .0000359 H -2.640700 .741200 .000000 1.00783 -.0001077 .0000000 H -1.894200 2.102000 .896100 1.00783 -.0001577 .0000017 H -1.894200 2.102000 -.896100 1.00783 -.0000184 .0000000 H .726200 2.499900 .000000 1.00783 -.0000143 .0000000 H 2.867300 1.263500 .000000 1.00783 -.0000051 .0000000 H 2.869700 -1.214200 .000000 1.00783 -.0000054 .0000000 H .695200 -2.450600 .000000 1.00783 -.0000180 .0000000 F -1.641500 -1.329600 .000000 18.99840 -.0005065 .0000025 Kr -1.985332 -.162256 3.533546 85.91150 totals: -.00276108 .00010713 -605.99 cm-1 23.51 cm-1 E.int: -.00265395 -582.48 cm-1 MINIMISED DISPLACEMENT VECTOR FOR THE RG-ATOM: cartesian: -1.985332 -.162256 3.533546 polar: 4.056331 29.411077 184.672252 ______________________________________________________________________________ INITIAL DISPLACEMENT VECTOR FOR THE RG-ATOM: cartesian: .000000 10.000000 .000000 polar: 10.000000 90.000000 90.000000 MINIMISED ENERGY = -.00153563 << -337.03cm-1 NIT= 19 RUN= 29>> CARTESIAN COORDINATES AND PAIRWISE ENERGIES FOR THE RG-MOLECULE SYSTEM: Atom x y z mass E.attr E.rep C -.495500 .744700 .000000 12.00000 -.0001724 .0000000 C .718100 1.418000 .000000 12.00000 -.0002538 .0000000 C 1.931200 .720900 .000000 12.00000 -.0000580 .0000000 C 1.933100 -.672400 .000000 12.00000 -.0000179 .0000000 C .718400 -1.368800 .000000 12.00000 -.0000150 .0000000 C -.445500 -.633300 .000000 12.00000 -.0000364 .0000000 C -1.822300 1.472500 .000000 12.00000 -.0004773 .0000200 H -2.640700 .741200 .000000 1.00783 -.0000223 .0000000 H -1.894200 2.102000 .896100 1.00783 -.0001721 .0000114 H -1.894200 2.102000 -.896100 1.00783 -.0001720 .0000113 H .726200 2.499900 .000000 1.00783 -.0001774 .0000221 H 2.867300 1.263500 .000000 1.00783 -.0000078 .0000000 H 2.869700 -1.214200 .000000 1.00783 -.0000013 .0000000 H .695200 -2.450600 .000000 1.00783 -.0000011 .0000000 F -1.641500 -1.329600 .000000 18.99840 -.0000156 .0000000 Kr -1.174419 5.330744 .000421 85.91150 totals: -.00160043 .00006480 -351.26 cm-1 14.22 cm-1 E.int: -.00153563 -337.03 cm-1 MINIMISED DISPLACEMENT VECTOR FOR THE RG-ATOM: cartesian: -1.174419 5.330744 .000421 polar: 5.458580 89.995580 102.424390 ______________________________________________________________________________