diff --git a/potentials/ffield.reax.budzien b/potentials/ffield.reax.budzien index e55c84c3f..52e28165c 100644 --- a/potentials/ffield.reax.budzien +++ b/potentials/ffield.reax.budzien @@ -1,155 +1,155 @@ -Reactive MD-force field: PETN +Reactive MD-force field: PETN: J. Budzien, A. P. Thompson, and S. V. Zybin, J. Phys. Chem., 113 13142 (2009). 39 ! Number of general parameters 50.0000 !Overcoordination parameter 9.4514 !Overcoordination parameter 10.8465 !Valency angle conjugation parameter 3.0000 !Triple bond stabilisation parameter 6.5000 !Triple bond stabilisation parameter 0.0000 !C2-correction 1.0701 !Undercoordination parameter 9.0000 !Triple bond stabilisation parameter 11.9083 !Undercoordination parameter 13.3822 !Undercoordination parameter 0.0000 !Triple bond stabilization energy 0.0000 !Lower Taper-radius 10.0000 !Upper Taper-radius 2.8793 !Not used 33.8667 !Valency undercoordination 5.8971 !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 5.8374 !Torsion/BO parameter 10.0000 !Torsion overcoordination 1.8820 !Torsion overcoordination -1.2327 !Conjugation 0 (not used) 2.1861 !Conjugation 1.5591 !vdWaals shielding 0.0100 !Cutoff for bond order (*100) 5.0891 !Valency angle conjugation parameter 3.4807 !Overcoordination parameter 9.1739 !Overcoordination parameter 2.1533 !Valency/lone pair parameter 0.5000 !Not used 20.0000 !Not used 5.0000 !Molecular energy (not used) 0.0000 !Molecular energy (not used) 0.2807 !Valency angle conjugation parameter 4 ! 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 C 1.3646 4.0000 12.0000 1.9823 0.1749 0.8712 1.2394 4.0000 9.4606 2.1346 4.0000 31.0823 79.5548 5.7254 6.9235 0.0000 1.2611 0.0000 200.7713 5.7419 33.3951 11.9957 0.8563 0.0000 -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 H 0.6867 1.0000 1.0080 1.3525 0.0616 0.8910 -0.1000 1.0000 9.3858 5.0013 1.0000 0.0000 121.1250 3.8446 10.0839 1.0000 -0.1000 0.0000 63.2739 3.8461 3.2540 1.0000 1.0698 0.0000 -15.7683 2.1504 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 O 1.3142 2.0000 15.9990 1.9741 0.0880 0.8712 1.1139 6.0000 10.2186 7.7719 4.0000 29.5271 116.0768 8.5000 7.1412 2.0000 0.9909 6.5561 58.4859 9.2294 1.6620 0.1882 0.9745 0.0000 -3.5965 2.5000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 N 1.2388 3.0000 14.0000 1.9324 0.1376 0.8922 1.1650 5.0000 10.0667 7.8431 4.0000 32.4758 100.0000 6.7424 6.2435 2.0000 1.0589 7.3542 131.6593 1.7889 3.0032 2.7652 0.9745 0.0000 -4.0959 2.0047 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000 10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr 1 1 142.2067 113.7374 66.5758 0.1668 -1.1231 1.0000 44.0187 0.4319 0.0830 -0.2086 8.6394 1.0000 -0.0940 6.6753 1.0000 0.0000 1 2 163.7782 0.0000 0.0000 -0.4525 0.0000 1.0000 6.0000 0.5956 12.1068 1.0000 0.0000 1.0000 -0.0097 8.6352 0.0000 0.0000 2 2 169.8421 0.0000 0.0000 -0.3591 0.0000 1.0000 6.0000 0.7503 9.3119 1.0000 0.0000 1.0000 -0.0169 5.9406 0.0000 0.0000 1 3 167.2167 114.1224 81.3938 -0.5005 -0.2883 1.0000 18.6939 0.4977 1.2418 -0.2763 7.0279 1.0000 -0.1626 4.6449 0.0000 0.0000 3 3 98.8742 158.1100 40.0000 0.1389 -0.1442 1.0000 25.0595 0.4995 0.8169 -0.2716 7.8369 1.0000 -0.1064 6.5523 1.0000 0.0000 1 4 130.0685 158.5881 70.9892 0.0060 -0.1875 1.0000 35.0000 0.3618 0.0115 -0.3456 7.0651 1.0000 -0.1415 5.1668 1.0000 0.0000 3 4 107.8111 182.8827 40.0000 0.5261 -0.1944 1.0000 35.0000 0.2000 0.8345 -0.3263 7.0000 1.0000 -0.1106 6.0520 1.0000 0.0000 4 4 156.5641 77.2208 167.3656 0.1363 -0.1440 1.0000 12.0000 0.5393 0.0570 -0.1873 10.5092 1.0000 -0.0844 4.9761 1.0000 0.0000 2 3 215.7763 0.0000 0.0000 -0.5428 0.0000 1.0000 6.0000 1.6190 4.7086 1.0000 0.0000 1.0000 -0.0665 5.1983 0.0000 0.0000 2 4 223.8889 0.0000 0.0000 -0.3923 0.0000 1.0000 6.0000 0.4579 10.4022 1.0000 0.0000 1.0000 -0.0661 6.0356 0.0000 0.0000 6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 1 2 0.0410 1.7521 10.3075 1.0334 -1.0000 -1.0000 2 3 0.0393 1.7873 10.5574 0.8775 -1.0000 -1.0000 2 4 0.0495 1.7155 10.5841 1.0011 -1.0000 -1.0000 1 3 0.1146 1.9102 9.6844 1.3551 1.1219 1.1321 1 4 0.1460 1.7657 9.9620 1.3434 1.1803 1.1130 3 4 0.0994 1.8754 10.2664 1.2725 1.1046 0.9429 41 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 1 1 1 73.9461 32.5133 0.9462 0.0000 0.1780 10.5736 1.0400 1 1 2 70.6814 14.3470 5.3791 0.0000 0.0058 0.0000 1.0400 2 1 2 76.7511 14.4234 3.3613 0.0000 0.0127 0.0000 1.0400 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 1 1 3 58.3933 11.1817 4.0095 0.0000 0.5040 10.0000 1.0683 3 1 3 79.1659 45.0000 1.3710 0.0000 0.5040 0.0000 1.0683 1 1 4 58.5570 22.9823 1.7699 0.0000 0.5040 10.0000 1.0683 3 1 4 71.8297 32.0036 2.8362 0.0000 0.5040 0.0000 1.0683 4 1 4 88.9289 17.8225 0.6509 0.0000 0.5040 0.0000 1.0683 2 1 3 52.2377 11.7910 7.4347 0.0000 0.8817 0.0000 1.0400 2 1 4 66.7848 20.0781 3.2493 0.0000 0.8817 0.0000 1.0400 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400 1 3 1 89.3429 44.3536 0.6873 0.0000 0.8209 0.0000 1.0422 1 3 3 80.9125 45.0000 0.2688 0.0000 0.8209 0.0000 1.0422 1 3 4 76.2335 9.0759 6.1320 0.0000 0.8209 0.0000 1.0422 3 3 3 87.8004 20.3951 2.0002 -10.0000 0.8209 0.0000 1.0422 3 3 4 86.3737 23.8196 1.9027 0.0000 0.8209 0.0000 1.0422 4 3 4 69.4285 44.7630 2.1367 0.0000 0.8209 0.0000 1.0422 1 3 2 76.9669 41.5636 0.7950 0.0000 0.4420 0.0000 1.0400 2 3 3 77.0499 5.6157 7.5000 0.0000 0.4420 0.0000 1.0400 2 3 4 77.1454 45.0000 1.9924 0.0000 0.4420 0.0000 1.0400 2 3 2 80.0246 12.7196 4.7459 0.0000 0.2768 0.0000 1.0400 1 4 1 65.3740 8.1740 0.8938 0.0000 1.3684 0.0000 1.0686 1 4 3 89.5500 27.4315 1.4132 0.0000 1.3684 0.0000 1.0686 1 4 4 76.9932 28.8033 1.7703 0.0000 1.3684 0.0000 1.0686 3 4 3 75.3010 32.6234 1.1339 -13.2118 1.3684 0.0000 1.0686 3 4 4 88.3613 45.0000 0.6312 -0.9193 1.3684 0.0000 1.0686 4 4 4 71.8573 34.0804 3.0431 0.0000 1.3684 0.0000 1.0686 1 4 2 90.0000 32.4158 1.0529 0.0000 0.2065 0.0000 1.0445 2 4 3 83.5629 42.8281 1.6511 0.0000 0.2065 0.0000 1.0445 2 4 4 76.0974 15.5545 3.6730 0.0000 0.2065 0.0000 1.0445 2 4 2 53.1308 9.9577 5.2535 0.0000 0.2807 0.0000 3.0000 1 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 3 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 2 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 17 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n 1 1 1 1 0.0000 48.4194 0.3163 -8.6506 -1.7255 0.0000 0.0000 1 1 1 2 0.0000 63.3484 0.2210 -8.8401 -1.8081 0.0000 0.0000 2 1 1 2 0.0000 45.2741 0.4171 -6.9800 -1.2359 0.0000 0.0000 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0 1 3 0 -0.0020 83.7039 0.5032 -4.4955 -2.0000 0.0000 0.0000 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 0 3 3 0 0.0002 150.0000 0.0002 -5.1965 0.0000 0.0000 0.0000 0 1 4 0 -0.3338 150.0000 0.4498 -6.6900 -2.0000 0.0000 0.0000 0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 0 3 4 0 1.9343 144.4475 -0.3610 -8.2060 -2.0000 0.0000 0.0000 0 4 4 0 -2.0000 150.0000 -1.5000 -5.3739 -2.0000 0.0000 0.0000 0 1 1 0 0.0930 22.6165 0.0002 -8.9043 -1.0000 0.0000 0.0000 4 1 4 4 -2.0000 10.0000 -1.5000 -9.0000 -2.0000 0.0000 0.0000 1 1 3 3 -0.0002 80.0000 1.5000 -9.0000 -2.0000 0.0000 0.0000 1 3 3 1 0.0002 80.0000 -1.5000 -3.1276 -2.0000 0.0000 0.0000 3 1 3 3 -0.1249 61.1242 1.5000 -9.0000 -2.0000 0.0000 0.0000 4 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 3 2 3 2.0000 -5.0000 2.9784 2.8122 3 2 4 1.8329 -5.0000 2.9784 2.8122 4 2 3 1.2590 -5.0000 2.9784 2.8122 4 2 4 1.7312 -5.0000 2.9784 2.8122 diff --git a/potentials/ffield.reax.mattsson b/potentials/ffield.reax.mattsson index 5d372d73b..ab4e76c10 100644 --- a/potentials/ffield.reax.mattsson +++ b/potentials/ffield.reax.mattsson @@ -1,183 +1,183 @@ -Reactive MD-force field +Reactive MD-force field: general-purpose hydrocarbon parameterization: T. R. Mattsson, J. M. D. Lane, K. R. Cochrane, M. P. Desjarlais, A. P. Thompson, F. Pierce, and G. S. Grest, Phys. Rev. B, 81 054103 (2010). 39 ! Number of general parameters 50.0000 !Overcoordination parameter 9.5469 !Overcoordination parameter 127.8302 !Valency angle conjugation parameter 3.0000 !Triple bond stabilisation parameter 6.5000 !Triple bond stabilisation parameter 0.0000 !C2-correction 1.0496 !Undercoordination parameter 9.0000 !Triple bond stabilisation parameter 11.5054 !Undercoordination parameter 13.4059 !Undercoordination parameter 0.0000 !Triple bond stabilization energy 0.0000 !Lower Taper-radius 10.0000 !Upper Taper-radius 2.8793 !Not used 33.8667 !Valency undercoordination 7.0994 !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) 2.0038 !Valency angle conjugation parameter 0.6121 !Overcoordination parameter 1.2172 !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) 3.6942 !Valency angle conjugation parameter 5 ! 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 C 1.3763 4.0000 12.0000 1.8857 0.1818 0.8712 1.2596 4.0000 9.5928 2.0784 4.0000 22.6732 79.5548 5.7254 6.9235 0.0000 1.2065 0.0000 -0.8579 4.9417 28.3475 11.9957 0.8563 0.0000 -2.8846 4.1590 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 H 0.6646 1.0000 1.0080 1.6030 0.0600 0.7625 -0.1000 1.0000 9.3951 4.4187 1.0000 0.0000 121.1250 3.8196 9.8832 1.0000 -0.1000 0.0000 -0.1339 3.5803 2.8733 1.0000 1.0698 0.0000 -13.0615 3.0626 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 O 1.2699 2.0000 15.9990 1.9741 0.0880 1.0804 1.0624 6.0000 10.2186 7.7719 4.0000 27.3264 116.0768 8.5000 7.8386 2.0000 0.9446 8.6170 -1.2371 17.0845 3.7082 0.5350 0.9745 0.0000 -3.1456 2.6656 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 N 1.2226 3.0000 14.0000 1.9324 0.1376 0.8596 1.1839 5.0000 10.0667 7.8431 4.0000 32.5000 100.0000 6.8418 6.3404 2.0000 1.0497 14.5853 -1.1222 2.0637 3.2584 3.1136 0.9745 0.0000 -4.2059 2.6491 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000 S 1.9405 2.0000 32.0600 2.0677 0.2099 1.0336 1.5479 6.0000 9.9575 4.9055 4.0000 52.9998 112.1416 6.5000 8.2545 2.0000 1.4601 9.7177 -2.3700 5.7487 23.2859 12.7147 0.9745 0.0000 -11.0000 2.7466 1.0338 4.0000 2.8793 0.0000 0.0000 0.0000 15 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr 1 1 145.4070 103.0681 73.7841 0.2176 -0.7816 1.0000 28.4167 0.3217 0.1111 -0.1940 8.6733 1.0000 -0.0994 5.9724 1.0000 0.0000 1 2 167.1752 0.0000 0.0000 -0.4421 0.0000 1.0000 6.0000 0.5969 17.4194 1.0000 0.0000 1.0000 -0.0099 8.5445 0.0000 0.0000 2 2 188.1606 0.0000 0.0000 -0.3140 0.0000 1.0000 6.0000 0.6816 8.6247 1.0000 0.0000 1.0000 -0.0183 5.7082 0.0000 0.0000 1 3 171.0470 67.2480 130.3792 0.3600 -0.1696 1.0000 12.0338 0.3796 0.3647 -0.2660 7.4396 1.0000 -0.1661 5.0637 0.0000 0.0000 3 3 90.2465 160.9645 40.0000 0.9950 -0.2435 1.0000 28.1614 0.9704 0.8145 -0.1850 7.5281 1.0000 -0.1283 6.2396 1.0000 0.0000 1 4 134.9992 139.6314 78.5681 0.0420 -0.1370 1.0000 23.6247 0.2415 0.1522 -0.3161 7.0000 1.0000 -0.1301 5.4980 1.0000 0.0000 3 4 127.7074 177.1058 40.0000 0.4561 -0.1481 1.0000 31.4801 0.2000 0.8968 -0.3555 7.0000 1.0000 -0.1219 7.0000 1.0000 0.0000 4 4 151.9142 87.1928 151.4761 0.4280 -0.1001 1.0000 12.3631 0.6229 0.1721 -0.1614 12.1345 1.0000 -0.0882 5.3056 1.0000 0.0000 2 3 216.6018 0.0000 0.0000 -0.4201 0.0000 1.0000 6.0000 0.9143 4.7737 1.0000 0.0000 1.0000 -0.0591 5.9451 0.0000 0.0000 2 4 223.1853 0.0000 0.0000 -0.4661 0.0000 1.0000 6.0000 0.5178 7.8731 1.0000 0.0000 1.0000 -0.0306 6.1506 0.0000 0.0000 1 5 128.9942 74.5848 55.2528 0.1035 -0.5211 1.0000 18.9617 0.6000 0.2949 -0.2398 8.1175 1.0000 -0.1029 5.6731 1.0000 0.0000 2 5 151.5159 0.0000 0.0000 -0.4721 0.0000 1.0000 6.0000 0.6000 9.4366 1.0000 0.0000 1.0000 -0.0290 7.0050 1.0000 0.0000 3 5 0.0000 0.0000 0.0000 0.5563 -0.4038 1.0000 49.5611 0.6000 0.4259 -0.4577 12.7569 1.0000 -0.1100 7.1145 1.0000 0.0000 4 5 0.0000 0.0000 0.0000 0.4438 -0.2034 1.0000 40.3399 0.6000 0.3296 -0.3153 9.1227 1.0000 -0.1805 5.6864 1.0000 0.0000 5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000 0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000 6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 1 2 0.0455 1.7218 10.4236 1.0379 -1.0000 -1.0000 2 3 0.0469 1.9185 10.3707 0.9406 -1.0000 -1.0000 2 4 0.0999 1.8372 9.6539 0.9692 -1.0000 -1.0000 1 3 0.1186 1.9820 9.5927 1.2936 1.1203 1.0805 1 4 0.1486 1.8922 9.7989 1.3746 1.2091 1.1427 3 4 0.1051 2.0060 10.0691 1.3307 1.1034 1.0060 50 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 1 1 1 70.0265 13.6338 2.1884 0.0000 0.1676 26.3587 1.0400 1 1 2 69.7786 10.3544 8.4326 0.0000 0.1153 0.0000 1.0400 2 1 2 74.6020 11.8629 2.9294 0.0000 0.1367 0.0000 1.0400 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 1 1 3 72.9588 16.7105 3.5244 0.0000 1.1127 0.0000 1.1880 3 1 3 80.0708 45.0000 2.1487 0.0000 1.1127 -35.0000 1.1880 1 1 4 61.5055 45.0000 1.2242 0.0000 1.1127 0.0000 1.1880 3 1 4 71.9345 45.0000 1.5052 0.0000 1.1127 0.0000 1.1880 4 1 4 51.3604 45.0000 0.6846 0.0000 1.1127 0.0000 1.1880 2 1 3 66.6150 13.6403 3.8212 0.0000 0.0755 0.0000 1.0500 2 1 4 68.9632 16.3575 3.1449 0.0000 0.0755 0.0000 1.0500 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400 1 3 1 79.1091 45.0000 0.7067 0.0000 0.6142 0.0000 1.0783 1 3 3 83.7151 42.6867 0.9699 0.0000 0.6142 0.0000 1.0783 1 3 4 79.5876 45.0000 1.1761 0.0000 0.6142 0.0000 1.0783 3 3 3 80.0108 38.3716 1.1572 -38.4200 0.6142 0.0000 1.0783 3 3 4 81.5614 19.8012 3.9968 0.0000 0.6142 0.0000 1.0783 4 3 4 85.3564 36.5858 1.7504 0.0000 0.6142 0.0000 1.0783 1 3 2 78.1533 44.7226 1.3136 0.0000 0.1218 0.0000 1.0500 2 3 3 84.1057 9.6413 7.5000 0.0000 0.1218 0.0000 1.0500 2 3 4 79.4629 44.0409 2.2959 0.0000 0.1218 0.0000 1.0500 2 3 2 79.2954 26.3838 2.2044 0.0000 0.1218 0.0000 1.0500 1 4 1 66.1477 22.9891 1.5923 0.0000 1.6777 0.0000 1.0500 1 4 3 91.9273 38.0207 0.5387 0.0000 1.6777 0.0000 1.0500 1 4 4 92.6933 9.9708 1.6094 0.0000 1.6777 0.0000 1.0500 3 4 3 73.4749 42.7640 1.7325 -17.5007 1.6777 0.0000 1.0500 3 4 4 73.9183 44.8857 1.1980 -0.9193 1.6777 0.0000 1.0500 4 4 4 74.0572 15.4709 5.4220 0.0000 1.6777 0.0000 1.0500 1 4 2 72.7016 33.4153 1.0224 0.0000 0.0222 0.0000 1.0500 2 4 3 82.4368 44.1900 1.9273 0.0000 0.0222 0.0000 1.0500 2 4 4 82.6883 39.9831 1.1916 0.0000 0.0222 0.0000 1.0500 2 4 2 71.2183 14.4528 3.6870 0.0000 0.0222 0.0000 1.0500 1 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 3 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 2 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 1 1 5 74.9397 25.0560 1.8787 0.1463 0.0559 0.0000 1.0400 1 5 1 86.9521 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400 2 1 5 74.9397 25.0560 1.8787 0.0000 0.0000 0.0000 1.0400 1 5 2 86.1791 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400 1 5 5 85.3644 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400 2 5 2 93.1959 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400 2 5 5 84.3331 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400 2 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 17 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n 1 1 1 1 0.0000 23.2168 0.1811 -4.6220 -1.9387 0.0000 0.0000 1 1 1 2 0.0000 45.7984 0.3590 -5.7106 -2.9459 0.0000 0.0000 2 1 1 2 0.0000 44.6445 0.3486 -5.1725 -0.8717 0.0000 0.0000 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0 1 3 0 5.0520 16.7344 0.5590 -3.0181 -2.0000 0.0000 0.0000 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 0 3 3 0 0.0115 68.9706 0.8253 -28.4693 0.0000 0.0000 0.0000 0 1 4 0 -4.0616 66.2036 0.3855 -4.4414 -2.0000 0.0000 0.0000 0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 0 3 4 0 1.1130 14.8049 0.0231 -10.7175 -2.0000 0.0000 0.0000 0 4 4 0 -0.0851 37.4200 0.0107 -3.5209 -2.0000 0.0000 0.0000 0 1 1 0 0.0000 0.9305 0.0000 -24.2568 0.0000 0.0000 0.0000 4 1 4 4 -3.6064 43.6430 0.0004 -11.5507 -2.0000 0.0000 0.0000 0 1 5 0 3.3423 30.3435 0.0365 -2.7171 0.0000 0.0000 0.0000 0 5 5 0 -0.0555 -42.7738 0.1515 -2.2056 0.0000 0.0000 0.0000 0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 3 2 3 2.0431 -6.6813 3.5000 1.7295 3 2 4 1.6740 -10.9581 3.5000 1.7295 4 2 3 1.4889 -9.6465 3.5000 1.7295 4 2 4 1.8324 -8.0074 3.5000 1.7295 3 2 5 2.6644 -3.9547 3.5000 1.7295 4 2 5 4.0476 -5.7038 3.5000 1.7295 5 2 3 2.1126 -4.5790 3.5000 1.7295 5 2 4 2.2066 -5.7038 3.5000 1.7295 5 2 5 1.9461 -4.0000 3.5000 1.7295