| Revision: | 1649 |
| Committed: | Tue Oct 26 22:24:30 2004 UTC (19 years, 8 months ago) by gezelter |
| File size: | 1659 byte(s) |
| Log Message: | adding sample shape directory |
| # | Content |
|---|---|
| 1 | begin ShapeInfo |
| 2 | #name mass I_xx I_yy I_zz |
| 3 | samples/toluene_RB_0 92.1384 285.676 197.243 91.5943 |
| 4 | end ShapeInfo |
| 5 | |
| 6 | begin ContactFunctions |
| 7 | #l m sin or cos coeff (Ang) |
| 8 | 0 0 cos 20.0599 |
| 9 | 1 0 cos 0.458672 |
| 10 | 2 0 cos 3.84596 |
| 11 | 2 2 cos 5.14195 |
| 12 | 3 0 cos 0.499025 |
| 13 | 3 2 cos -1.0326 |
| 14 | 3 3 cos -0.217892 |
| 15 | 4 3 cos -0.426784 |
| 16 | 4 4 cos 0.416065 |
| 17 | 5 0 cos -0.29023 |
| 18 | 5 2 cos -0.511186 |
| 19 | 5 3 cos -0.529608 |
| 20 | 6 2 cos -0.694545 |
| 21 | 6 3 cos -0.464301 |
| 22 | 6 4 cos 0.392759 |
| 23 | 7 0 cos -0.59418 |
| 24 | 7 2 cos 0.583826 |
| 25 | 7 3 cos -0.300024 |
| 26 | end ContactFunctions |
| 27 | |
| 28 | begin RangeFunctions |
| 29 | #l m sin or cos coeff (Ang) |
| 30 | 0 0 cos 13.3626 |
| 31 | 2 0 cos -0.234858 |
| 32 | 2 2 cos -1.44699 |
| 33 | 3 0 cos -0.365619 |
| 34 | 3 2 cos -0.35565 |
| 35 | 4 0 cos -0.53811 |
| 36 | 4 2 cos -0.764413 |
| 37 | 4 4 cos -0.554326 |
| 38 | 5 0 cos -0.349743 |
| 39 | 5 1 cos -0.202373 |
| 40 | 5 2 cos 0.339367 |
| 41 | 5 3 cos 0.160399 |
| 42 | 5 4 cos -0.383096 |
| 43 | 6 0 cos 0.342669 |
| 44 | 6 2 cos 0.146763 |
| 45 | 6 3 cos 0.362595 |
| 46 | 6 6 cos -0.2342 |
| 47 | 7 0 cos 0.527773 |
| 48 | 7 2 cos 0.445088 |
| 49 | 7 3 cos 0.401244 |
| 50 | 7 4 cos -0.314197 |
| 51 | 7 6 cos 0.478942 |
| 52 | end RangeFunctions |
| 53 | |
| 54 | begin StrengthFunctions |
| 55 | #l m sin or cos coeff (kcal/mol) |
| 56 | 0 0 cos 4.95261 |
| 57 | 1 0 cos -0.1966 |
| 58 | 1 1 cos -0.107744 |
| 59 | 2 0 cos -2.10697 |
| 60 | 2 1 cos -0.140311 |
| 61 | 2 2 cos -4.4057 |
| 62 | 3 1 cos -0.0551264 |
| 63 | 3 2 cos 0.598949 |
| 64 | 3 3 cos 0.242 |
| 65 | 4 0 cos 0.521642 |
| 66 | 4 1 cos 0.0858247 |
| 67 | 4 2 cos 1.15194 |
| 68 | 4 3 cos 0.444176 |
| 69 | 4 4 cos 0.890732 |
| 70 | 5 0 cos 0.22508 |
| 71 | 5 1 cos 0.15594 |
| 72 | 5 2 cos 0.271585 |
| 73 | 5 3 cos 0.452181 |
| 74 | 5 4 cos -0.42313 |
| 75 | 5 5 cos -0.0991859 |
| 76 | 6 0 cos -0.123146 |
| 77 | 6 1 cos 0.0951656 |
| 78 | 6 2 cos 0.195013 |
| 79 | 6 3 cos 0.24119 |
| 80 | 6 4 cos -0.574061 |
| 81 | 6 5 cos -0.18021 |
| 82 | 6 6 cos -0.440234 |
| 83 | 7 0 cos 0.300924 |
| 84 | 7 1 cos -0.0597877 |
| 85 | 7 2 cos -0.448486 |
| 86 | 7 4 cos 0.168585 |
| 87 | 7 5 cos -0.172309 |
| 88 | 7 6 cos 0.30963 |
| 89 | end StrengthFunctions |