diff --git a/potentials/README.reax b/potentials/README.reax index f92416d1e..d23d3bfd5 100644 --- a/potentials/README.reax +++ b/potentials/README.reax @@ -1,64 +1,65 @@ Different parameterization of the ReaxFF potential have been used in different published works. A small number of these are provided in the LAMMPS potentials directory, in the form of ffield.reax.[label] files. These can be used with either the pair_styles reax and reax/c. For pair_style reax, the command should be as follows: # reax args: hbcut hbnewflag tripflag precision pair_style reax 6.0 0 1 1.0e-6 except where described below. The mapping from parameter files to publication is as follows: ffield.reax.mattsson: 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, "First-Principles and Classical Molecular Dynamics Simulation of Shocked Polymers ," Phys. Rev. B, 81 054103 (2010). ffield.reax.budzien: PETN J. Budzien, A. P. Thompson, and S. V. Zybin, "Reactive Molecular Dynamics Simulations of Shock Through a Single Crystal of Pentaerythritol Tetranitrate," J. Phys. Chem., 113 13142 (2009). ffield.reax.rdx: nitramines (RDX/HMX/TATB/PETN) This version requires hbnewflag = 1 +Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301 Zhang, L., van Duin, A.C.T., Zybin, S. and Goddard, W.A. (2009) Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations, Journal of Physical Chemistry B 113, 10619-10640 ffield.reax.cho: Reactive MD-force field c/h/o combustion force field This version requires tripflag = 0 and hbnewflag = 1 "ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation" Kimberly Chenoweth, Adri C. T. van Duin, and William A. Goddard, III 1040 J. Phys. Chem. A 2008, 112, 1040-1053. ffield.reax.AB: Reactive MD-force field for Ammonia Borane: Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492 ffield.reax.AuO: Reactive MD-force field: Au-Au: Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437 ffield.reax.Fe_O_C_H: Reactive MD-force field: Fe/O/water: Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307 ffield.reax.V_O_C_H: Reactive MD-force field: V/O/C/H potential: Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654. ffield.reax.ZnOH: Reactive MD-force field: water/zinc: Raymand, D.; van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10, 741-752. ffield.reax.lg: Reactive MD-force field: nitramines (RDX/HMX/TATB/PETN))+lg: L. Liu, Y. Liu, S. V. Zybin, H. Sun and W. A. Goddard, Journal of Physical Chemistry A, 115, 11016-11022 (2011). diff --git a/potentials/ffield.reax.Al_Al0_AlN b/potentials/ffield.reax.Al_Al0_AlN deleted file mode 100644 index 2de44a1c3..000000000 --- a/potentials/ffield.reax.Al_Al0_AlN +++ /dev/null @@ -1,274 +0,0 @@ -Reactive MD-force field: Al/AlO/AlN - 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 - 8 ! 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 - S 1.9647 2.0000 32.0600 2.0783 0.2176 1.0336 1.5386 6.0000 - 9.9676 5.0812 4.0000 35.1648 112.1416 6.5000 8.2545 2.0000 - 1.4703 9.4922 70.0338 8.5146 28.0801 8.5010 0.9745 0.0000 - -10.0773 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000 - Si 2.0276 4.0000 28.0600 2.2042 0.1322 0.8218 1.5758 4.0000 - 11.9413 2.0618 4.0000 11.8211 136.4845 1.8038 7.3852 0.0000 - -1.0000 0.0000 126.5331 6.4918 8.5961 0.2368 0.8563 0.0000 - -3.8112 3.1873 1.0338 4.0000 2.5791 0.0000 0.0000 0.0000 - Al 2.1892 3.0000 26.9820 1.8538 0.1913 0.8009 -1.6836 3.0000 - 12.9825 3.7103 3.0000 0.0076 16.5151 2.1431 6.4606 0.0000 - -1.0000 0.0000 67.5458 49.8470 0.0972 0.0000 0.8563 0.0000 - -6.0000 2.9933 1.0338 3.0000 2.5791 0.0000 0.0000 0.0000 - X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000 - 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000 - -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000 - -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000 - 23 ! 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 - 1 5 128.7959 56.4134 39.0716 0.0688 -0.4463 1.0000 31.1766 0.4530 - 0.1955 -0.3587 6.2148 1.0000 -0.0770 6.6386 1.0000 0.0000 - 2 5 128.6090 0.0000 0.0000 -0.5555 0.0000 1.0000 6.0000 0.4721 - 10.8735 1.0000 0.0000 1.0000 -0.0242 9.1937 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 6 109.1904 70.8314 30.0000 0.2765 -0.3000 1.0000 16.0000 0.1583 - 0.2804 -0.1994 8.1117 1.0000 -0.0675 8.2993 0.0000 0.0000 - 2 6 137.1002 0.0000 0.0000 -0.1902 0.0000 1.0000 6.0000 0.4256 - 17.7186 1.0000 0.0000 1.0000 -0.0377 6.4281 0.0000 0.0000 - 3 6 191.1743 52.0733 43.3991 -0.2584 -0.3000 1.0000 36.0000 0.8764 - 1.0248 -0.3658 4.2151 1.0000 -0.5004 4.2605 1.0000 0.0000 - 3 7 125.7186 0.0000 0.0000 -0.0108 -0.3000 1.0000 36.0000 0.0217 - 0.0382 -0.3500 25.0000 1.0000 -0.0841 8.7575 1.0000 0.0000 - 1 7 115.8808 0.0000 0.0000 -0.9287 -0.3000 1.0000 36.0000 0.4153 - 0.5621 -0.3500 25.0000 1.0000 -0.0590 4.9250 1.0000 0.0000 - 4 7 90.4024 0.0000 0.0000 0.6578 -0.3000 1.0000 36.0000 0.2757 - 0.3123 -0.3500 25.0000 1.0000 -0.0412 5.4111 1.0000 0.0000 - 2 7 127.3523 0.0000 0.0000 -0.0392 -0.3000 1.0000 36.0000 0.0533 - 0.2472 -0.3500 25.0000 1.0000 -0.0925 5.0000 1.0000 0.0000 - 7 7 48.8623 0.0000 0.0000 -0.4178 -0.3000 0.0000 16.0000 0.3972 - 0.1283 -0.4197 14.3085 1.0000 -0.1294 6.3838 0.0000 0.0000 - 14 ! 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 - 2 6 0.0470 1.6738 11.6877 1.1931 -1.0000 -1.0000 - 3 6 0.1263 1.8163 10.6833 1.6266 1.2052 -1.0000 - 3 7 0.1000 1.7303 10.5371 1.6278 -1.0000 -1.0000 - 1 7 0.1900 1.9000 10.1473 1.6600 -1.0000 -1.0000 - 4 7 0.1074 1.7000 10.1626 1.3335 -1.0000 -1.0000 - 2 7 0.0515 1.8072 11.0758 1.5063 -1.0000 -1.0000 - 1 5 0.1408 1.8161 9.9393 1.7986 1.3021 1.4031 - 2 5 0.0895 1.6239 10.0104 1.4640 -1.0000 -1.0000 - 99 ! 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 - 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 - 6 6 6 69.3456 21.7361 1.4283 0.0000 -0.2101 0.0000 1.3241 - 2 6 6 75.6168 21.5317 1.0435 0.0000 2.5179 0.0000 1.0400 - 2 6 2 78.3939 20.9772 0.8630 0.0000 2.8421 0.0000 1.0400 - 3 6 6 70.3016 15.4081 1.3267 0.0000 2.1459 0.0000 1.0400 - 2 6 3 73.8232 16.6592 3.7425 0.0000 0.8613 0.0000 1.0400 - 3 6 3 90.0344 7.7656 1.7264 0.0000 0.7689 0.0000 1.0400 - 6 3 6 22.1715 3.6615 0.3160 0.0000 4.1125 0.0000 1.0400 - 2 3 6 83.7634 5.6693 2.7780 0.0000 1.6982 0.0000 1.0400 - 3 3 6 73.4663 25.0761 0.9143 0.0000 2.2466 0.0000 1.0400 - 2 2 6 0.0000 47.1300 6.0000 0.0000 1.6371 0.0000 1.0400 - 6 2 6 0.0000 31.5209 6.0000 0.0000 1.6371 0.0000 1.0400 - 3 2 6 0.0000 31.0427 4.5625 0.0000 1.6371 0.0000 1.0400 - 2 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 - 2 3 7 90.0000 9.6286 3.2827 0.0000 1.0000 0.0000 1.1000 - 3 3 7 43.6647 40.0000 5.0000 0.0000 1.0000 0.0000 2.0166 - 3 7 3 44.6561 38.0442 2.4731 0.0000 1.0000 0.0000 2.9818 - 2 1 7 80.0000 25.0000 2.0000 0.0000 1.0000 0.0000 1.0500 - 1 1 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500 - 1 7 1 85.0000 40.0000 1.1464 0.0000 1.0000 0.0000 2.0191 - 2 4 7 70.0000 25.0000 2.0000 0.0000 1.0000 0.0000 1.0500 - 4 4 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500 - 4 7 4 49.1319 27.6649 3.6319 0.0000 1.0000 0.0000 2.8783 - 7 3 7 31.5896 13.7247 5.0000 0.0000 1.0000 0.0000 2.9866 - 7 4 7 80.3242 40.0000 5.0000 0.0000 1.0000 0.0000 1.4147 - 1 7 2 69.7915 24.1030 0.8107 0.0000 1.0000 0.0000 1.5000 - 2 7 2 69.0938 40.0000 0.6513 0.0000 1.0000 0.0000 1.1000 - 2 7 3 63.8918 36.1946 1.4757 0.0000 1.0000 0.0000 2.1056 - 2 7 4 78.3632 19.2322 1.5955 0.0000 1.0000 0.0000 1.5000 - 3 7 4 67.0745 37.6673 1.4614 0.0000 1.0000 0.0000 1.1000 - 1 7 3 71.0541 29.4591 0.8520 0.0000 1.0000 0.0000 1.1000 - 1 7 4 71.1428 32.9676 0.9187 0.0000 1.0000 0.0000 1.1000 - 1 3 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500 - 3 1 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500 - 1 4 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500 - 4 1 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500 - 1 4 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500 - 4 3 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500 - 7 1 7 50.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.1000 - 7 2 1 0.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.1000 - 7 2 2 0.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.1000 - 7 2 3 0.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.1000 - 7 2 4 0.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.1000 - 7 2 7 0.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.1000 - 3 7 7 24.7294 2.1936 1.8857 0.0000 1.0000 0.0000 1.1000 - 2 7 7 48.7851 40.0000 5.0000 0.0000 1.0000 0.0000 1.3503 - 1 7 7 26.2759 2.3895 1.0406 0.0000 1.0000 0.0000 1.1505 - 4 7 7 26.2759 0.2500 1.0000 0.0000 1.0000 0.0000 1.1505 - 1 2 7 0.0000 5.0000 1.0000 0.0000 1.0000 0.0000 1.5000 - 3 2 7 0.0000 5.0000 1.0000 0.0000 1.0000 0.0000 1.5000 - 4 2 7 0.0000 5.0000 1.0000 0.0000 1.0000 0.0000 1.5000 - 23 ! 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 - 0 1 5 0 4.0885 78.7058 0.1174 -2.1639 0.0000 0.0000 0.0000 - 0 5 5 0 -0.0170 -56.0786 0.6132 -2.2092 0.0000 0.0000 0.0000 - 0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 0 6 6 0 0.0000 0.0000 0.1200 -2.4426 0.0000 0.0000 0.0000 - 0 2 6 0 0.0000 0.0000 0.1200 -2.4847 0.0000 0.0000 0.0000 - 0 3 6 0 0.0000 0.0000 0.1200 -2.4703 0.0000 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 - 9 ! 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 - 3 2 5 2.6644 -3.9547 2.9784 2.8122 - 4 2 5 4.0476 -5.7038 2.9784 2.8122 - 5 2 3 2.1126 -4.5790 2.9784 2.8122 - 5 2 4 2.2066 -5.7038 2.9784 2.8122 - 5 2 5 1.9461 -4.0000 2.9784 2.8122