ReaxFF forcefield 39 ! Number of general parameters 50.000000 9.546900 1.672500 1.611500 10.582700 60.485000 1.058800 0.150900 12.117600 13.305600 -23.842400 0.000000 10.000000 2.879300 33.866700 6.089100 1.056300 2.038400 6.143100 6.929000 0.398900 3.995400 -2.483700 5.779600 10.000000 1.948700 -1.232700 2.164500 1.559100 0.100000 0.790300 0.699100 50.000000 1.851200 0.500000 20.000000 5.000000 2.000000 0.790300 3 ! Nr of atoms;r_s;valency;mass;r_vdw;epsilon;gamma;r_pi;valency_e; alpha;gamma_w;valency_boc;p_ovun5;n.u.;chi;eta;p_hbond; r_pi_pi;p_lp2;n.u.;b_o_131;b_o_132;b_o_133;n.u.;n.u.; p_ovun2;p_val3;n.u.;valency_val;p_val5;rcore2;ecore2;acore2 C 1.367400 4.000000 12.000000 2.045300 0.144400 0.848500 1.170600 4.000000 9.000000 1.500000 4.000000 30.000000 79.554800 4.844600 7.000000 0.000000 1.116800 0.000000 181.000000 14.273200 24.440600 6.731300 0.856300 0.000000 -4.102100 5.000000 1.056400 4.000000 2.966300 0.000000 0.000000 0.000000 O 1.245000 2.000000 15.999000 2.389000 0.100000 1.089800 1.054800 6.000000 9.730000 13.844900 4.000000 37.500000 116.076800 8.500000 8.312200 2.000000 0.904900 0.405600 68.015200 3.502700 0.764000 0.002100 0.974500 0.000000 -3.550000 2.900000 1.049300 4.000000 2.922500 0.000000 0.000000 0.000000 Si 2.017500 4.000000 28.060000 2.047300 0.183500 0.892500 1.296200 4.000000 12.358800 1.252300 4.000000 21.711500 139.930900 4.698800 6.000000 0.000000 -1.000000 0.000000 128.203100 8.789500 23.929800 0.838100 0.856300 0.000000 -4.752500 2.160700 1.033800 4.000000 2.579100 0.000000 0.000000 0.000000 6 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr 1 1 80.88650 107.99440 52.06360 0.52180 -0.36360 1.00000 34.98760 0.77690 6.12440 -0.16930 8.08040 1.00000 -0.05860 8.18500 1.00000 0.00000 1 2 97.29830 139.46970 120.32270 1.00000 -0.50000 1.00000 18.05080 0.25100 2.00000 -0.44220 15.00000 1.00000 -0.14990 7.00000 0.00000 0.00000 2 2 136.93800 191.73570 50.36760 1.00000 -0.10000 1.00000 27.59050 0.27930 0.51350 -0.24460 7.24870 1.00000 -0.18480 4.66780 1.00000 0.00000 1 3 90.88200 95.02330 0.00000 0.59300 -0.55580 1.00000 17.21170 0.39230 1.04260 -0.23780 10.11630 1.00000 -0.07250 5.90790 1.00000 0.00000 2 3 272.87090 18.44620 0.00000 -0.61070 -0.30000 1.00000 36.00000 0.82700 10.23340 -0.54950 29.99540 1.00000 -0.12770 7.58630 1.00000 0.00000 3 3 89.54350 47.87750 30.00000 0.60580 -0.30000 1.00000 16.00000 0.01460 0.32870 -0.17770 4.65120 1.00000 -0.06060 7.89450 0.00000 0.00000 3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 1 2 0.21920 1.79690 9.55050 1.36750 1.32090 1.12720 1 3 0.02870 2.09660 12.96070 1.73830 1.58400 -1.00000 2 3 0.13300 2.05450 10.83150 1.70430 1.37730 -1.00000 18 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo) 1 1 1 74.90850 44.75140 0.91440 0.00000 0.00500 0.35560 2.57150 1 1 2 66.29530 15.60330 5.59230 0.00000 3.00000 66.62260 1.86830 1 1 3 72.79600 7.28890 5.14800 0.00000 4.60640 0.00000 2.68230 1 2 1 69.36340 33.65900 3.14000 0.00000 0.02490 0.00000 1.00100 1 2 2 74.11340 20.69570 4.73800 0.00000 1.27140 66.86000 2.99390 1 2 3 55.92230 40.00000 8.00000 0.00000 0.21850 0.00000 4.00000 1 3 1 69.17090 18.92680 2.12260 0.00000 1.00310 0.00000 1.04000 1 3 2 51.85480 13.62090 4.05770 0.00000 5.00000 0.00000 1.00000 1 3 3 68.99020 19.70210 2.05870 0.00000 1.00310 0.00000 1.04000 2 1 2 79.35250 24.60270 7.00000 -36.75580 1.02510 22.05660 1.00100 2 1 3 90.00000 40.00000 0.41960 0.00000 0.01000 0.00000 1.43170 2 2 2 89.99340 17.94650 1.77980 0.00000 2.98810 0.00000 1.05380 2 2 3 82.73970 32.11980 1.88620 0.00000 0.10580 0.00000 1.54430 2 3 2 98.21840 38.94290 0.77270 0.00000 1.16580 0.00000 2.26410 2 3 3 99.89970 26.66100 2.12370 0.00000 0.01000 0.00000 1.43410 3 1 3 68.64530 18.73770 2.04960 0.00000 1.00310 0.00000 1.04000 3 2 3 39.28580 1.30680 5.64780 0.00000 3.89720 0.00000 3.00000 3 3 3 77.47460 39.12760 0.86070 0.00000 0.00240 0.00000 1.28990 23 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n.u 1 1 1 1 2.12070 26.87130 0.51600 -9.00000 -2.83940 0.00000 0.00000 1 1 1 2 2.50000 17.42950 0.49580 -2.50000 -1.08830 0.00000 0.00000 1 1 1 3 0.00000 50.00000 0.30000 -4.00000 -2.00000 0.00000 0.00000 1 1 2 1 2.50000 67.08900 -0.98100 -6.32210 -3.00000 0.00000 0.00000 1 1 2 2 2.50000 5.51610 -0.02510 -8.90850 -1.08480 0.00000 0.00000 1 1 3 2 -0.61010 3.84020 -0.06810 -3.16360 -1.10000 0.00000 0.00000 1 2 2 1 1.94720 5.00000 0.97110 -8.30990 -1.30590 0.00000 0.00000 1 2 2 2 -0.38480 -1.00000 0.76640 -2.52520 -1.26820 0.00000 0.00000 1 2 2 3 0.55110 25.41500 1.13300 -5.19030 -1.00000 0.00000 0.00000 2 1 1 1 0.00000 50.00000 0.30000 -4.00000 -2.00000 0.00000 0.00000 2 1 1 2 -0.50000 26.42530 -0.89910 -6.04260 -2.06580 0.00000 0.00000 2 1 1 3 -0.60610 1.15390 -0.03210 -4.86070 -1.10000 0.00000 0.00000 2 1 2 1 2.43750 36.42750 1.00000 -7.62000 -3.00000 0.00000 0.00000 2 1 2 2 -0.50000 80.00000 0.86630 -5.71080 -1.56280 0.00000 0.00000 2 2 2 1 0.55110 25.41500 1.13300 -5.19030 -1.00000 0.00000 0.00000 2 2 2 2 -0.50000 -1.00000 1.00000 -2.55000 -1.03690 0.00000 0.00000 2 2 2 3 0.55110 25.41500 1.13300 -5.19030 -1.00000 0.00000 0.00000 3 1 1 1 0.00000 50.00000 0.30000 -4.00000 -2.00000 0.00000 0.00000 3 1 1 2 0.00000 50.00000 0.30000 -4.00000 -2.00000 0.00000 0.00000 3 1 1 3 0.00000 50.00000 0.30000 -4.00000 -2.00000 0.00000 0.00000 3 2 2 1 0.55110 25.41500 1.13300 -5.19030 -1.00000 0.00000 0.00000 3 2 2 2 0.55110 25.41500 1.13300 -5.19030 -1.00000 0.00000 0.00000 3 2 2 3 0.55110 25.41500 1.13300 -5.19030 -1.00000 0.00000 0.00000 0 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1