Reactive force field: 2016-02-09 Ce/O. 39 ! Number of general parameters 50.0000 !Overcoordination parameter 9.5469 !Overcoordination parameter 26.5405 !Valency angle conjugation parameter 1.7224 !Triple bond stabilisation parameter 6.8702 !Triple bond stabilisation parameter 60.4850 !C2-correction 1.0588 !Undercoordination parameter 4.6000 !Triple bond stabilisation parameter 12.1176 !Undercoordination parameter 13.3056 !Undercoordination parameter -70.5044 !Triple bond stabilization energy 0.0000 !Lower Taper-radius 10.0000 !Upper Taper-radius 2.8793 !Not used 33.8667 !Valency undercoordination 6.0891 !Valency angle/lone pair parameter 1.0563 !Valency angle 2.0384 !Valency angle parameter 6.1431 !Not used 6.9290 !Double bond/angle parameter 0.3989 !Double bond/angle parameter: overcoord 3.9954 !Double bond/angle parameter: overcoord -2.4837 !Not used 5.7796 !Torsion/BO parameter 10.0000 !Torsion overcoordination 1.9487 !Torsion overcoordination -1.2327 !Conjugation 0 (not used) 2.1645 !Conjugation 1.5591 !vdWaals shielding 0.1000 !Cutoff for bond order (*100) 2.1365 !Valency angle conjugation parameter 0.6991 !Overcoordination parameter 50.0000 !Overcoordination parameter 1.8512 !Valency/lone pair parameter 0.5000 !Not used 20.0000 !Not used 5.0000 !Molecular energy (not used) 0.0000 !Molecular energy (not used) 2.6962 !Valency angle conjugation parameter 2 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. ov/un;val1;n.u.;val3,vval4 O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000 0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000 -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 Ce 2.5342 3.0000 140.1160 2.1764 0.4990 1.2500 0.0100 3.0000 12.6017 12.5107 3.0000 0.0078 0.0000 -1.8664 7.0478 0.0000 -1.2000 0.0000 101.0038 5.3430 10.1260 0.7590 0.0000 0.0000 -4.6878 2.6465 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000 3 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr 1 1 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 1 2 162.8952 139.4860 0.0000 -0.4477 -0.5000 0.0000 35.0000 0.2661 2.0330 -0.4000 9.2221 0.0000 -0.0610 5.1946 0.0000 0.0000 2 2 97.8743 0.0000 0.0000 -0.4402 -0.2000 0.0000 16.0000 0.2989 3.1760 -0.2000 15.0000 0.0000 -0.0982 6.1834 0.0000 0.0000 1 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 1 2 0.3100 1.8000 11.6966 1.6000 1.7503 -1.0000 4 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 1 2 1 72.5707 26.3851 0.1355 0.0000 1.0000 0.0000 3.2470 2 1 2 79.7353 5.3657 7.0000 0.0000 1.0000 0.0000 1.0000 1 2 2 48.5535 34.8873 0.5643 0.0000 1.0000 0.0000 4.0000 1 1 2 64.6845 16.7295 1.0234 0.0000 1.0000 0.0000 1.0000 1 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n 1 1 1 1 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 0 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1