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root/freemol/trunk/smi23d/src/mengine/mmxconst.prm
Revision: 3
Committed: Mon Jun 9 21:38:26 2008 UTC (11 years, 4 months ago) by tjod
File size: 190495 byte(s)
Log Message:
test

Line File contents
1 MMX (1986)
2
3 ##############################
4 ## ##
5 ## Force Field Definition ##
6 ## ##
7 ##############################
8
9
10 forcefield MMX
11
12 bondunit 71.94
13 bond-cubic -2.0
14 bond-quartic 2.333333 !! (7/12) * bond-cubic^2
15 angleunit 0.02191418
16 angle-sextic 0.00000007
17 str-bndunit 2.51118
18 torsionunit 0.5
19 vdwtype BUCKINGHAM
20 radiusrule ARITHMETIC
21 radiustype R-MIN
22 radiussize RADIUS
23 epsilonrule GEOMETRIC
24 atom-14-scale 1.0
25 a-expterm 290000.0
26 b-expterm 12.5
27 c-expterm 2.25
28 vdw-14-scale 1.0
29 chg-14-scale 1.0
30 chg-13-scale 1.0
31 dielectric 1.5
32
33
34 ## Atom Types
35
36 atom 1 C CSP3 6 12.011 4 4 1
37 atom 2 C CSP2 ALKENE 6 12.011 3 4 2
38 atom 3 C CSP2 CARBONYL 6 12.011 3 4 3
39 atom 4 C CSP ACETYLENE 6 12.011 2 4 4
40 atom 5 H HYDROGEN 1 1.008 1 1 5
41 atom 6 O C-O-H, C-O-C 8 15.999 2 2 6
42 atom 7 O =O CARBONYL 8 15.999 1 2 7
43 atom 8 N NSP3 7 14.007 3 3 8
44 atom 9 N NSP2 7 14.007 3 3 9
45 atom 10 N NSP 7 14.007 1 3 10
46 atom 11 F FLUORIDE 9 18.998 1 1 11
47 atom 12 Cl CHLORIDE 17 35.453 1 1 12
48 atom 13 Br BROMIDE 35 79.904 1 1 13
49 atom 14 I IODIDE 53 126.905 1 1 14
50 atom 15 S -S- SULFIDE 16 32.066 2 2 15
51 atom 16 S+ >S+ S-FONIUM 16 32.066 3 2 16
52 atom 17 S >S=O S-OXIDE 16 32.066 3 6 17
53 atom 18 S >SO2 SULFONE 16 32.066 4 6 18
54 atom 19 Si SILANE 14 28.086 4 4 19
55 atom 20 : LONE PAIR 0 0.000 1 1 20
56 atom 21 H -OH ALCOHOL 1 1.088 1 1 21
57 atom 22 C CYCLOPROPANE 6 12.011 4 4 22
58 atom 23 H NH AMINE 1 1.088 1 1 23
59 atom 24 H COOH CARBOXYL 1 1.088 1 1 24
60 atom 25 P >P- PHOSPHORUS 15 30.974 3 3 25
61 atom 26 B TRIGONAL B 5 10.811 3 3 26
62 atom 27 B TETRAHEDRAL B 5 10.811 4 3 27
63 atom 28 H VINYL ALCOHOL 1 1.088 1 1 28
64 atom 29 C. CARBON RADICAL 6 12.011 3 3 29
65 atom 30 C+ CARBOCATION 6 12.011 3 4 30
66 atom 31 Ge GERMANIUM 32 72.610 2 2 31
67 atom 32 Sn TIN 50 118.710 2 2 32
68 atom 33 Pb LEAD 82 207.200 4 4 33
69 atom 34 Se SELENIUM 34 78.960 2 2 34
70 atom 35 Te TELURIUM 52 127.600 2 2 35
71 atom 36 D DEUTERIUM 1 2.014 1 1 36
72 atom 37 N IMINE NITROGEN 7 14.007 2 3 37
73 atom 38 S THIONE S= 16 32.066 1 2 38
74 atom 39 Se >Se=O SELENOXIDE 34 78.960 3 4 39
75 atom 40 CA AROMATIC C 6 12.011 3 4 40
76 atom 41 N+ N+ AMMONIUM N 7 14.007 4 3 41
77 atom 42 O- O- OXY ANION 8 15.999 1 2 42
78 atom 43 B# TS B# 5 10.811 4 3 43
79 atom 44 Al Aluminum 13 26.981 3 3 44
80 atom 45 H* TS H 1 1.088 2 1 45
81 atom 46 O+ O+ OXONIUM 8 15.999 3 2 46
82 atom 47 P5 P PENTAVALENT 15 30.974 5 5 47
83 atom 48 C- CARBANION 6 12.011 3 4 48
84 atom 49 C* TS C SP2 SP3 6 12.011 4 4 49
85 atom 50 C# TS C# 6 12.011 4 4 50
86 atom 51 C$ TS C$ SP-SP2 6 12.011 4 4 51
87 atom 52 C% TS C% SN2 6 12.011 5 4 52
88 atom 53 O# TS O# 8 15.999 2 2 53
89 atom 54 I% TS I% SN2 53 126.905 1 1 54
90 atom 55 N# TS N# 7 14.007 3 3 55
91 atom 56 C CYCLOBUTANE 6 12.011 4 4 56
92 atom 57 C CYCLOBUTENE 6 12.011 3 4 57
93 atom 58 Al Aluminum sp3 13 26.981 4 3 58
94 atom 59
95 atom 60 Du Dummy Atom 1 1.000 1 1 5
96 atom 61 C METAL CARBENE 6 12.011 3 4 61
97 atom 62 C METAL CABYNE 6 12.011 2 4 62
98 atom 63 C METAL CARBONYL 6 12.011 2 4 63
99 atom 64 O X=O 8 15.999 1 2 64
100 atom 65 N X=N 7 14.007 1 3 65
101 atom 66 O O=R-O- carboxylate 8 15.999 1 2 7
102 atom 67 P P=C 15 30.974 2 3 25
103 atom 68 N Isonitrile 7 14.007 2 3 10
104 atom 69
105 atom 70 H Bridge Hydrogen 1 1.088 2 1 70
106 atom 71 C Bridge Carbon 6 12.011 4 4 71
107 atom 72 N Bridge Nitrogen 7 14.007 3 3 72
108 atom 73 F Bridge Fluorine 9 18.998 2 2 73
109 atom 74 Cl Bridge Chlorine 17 35.453 2 2 74
110 atom 75 Br Bridge Bromine 35 79.904 2 2 75
111 atom 76 I Bridge Iodine 53 126.905 2 2 76
112 atom 77 N- Anionic Nitrogen 7 14.007 2 3 77
113 atom 78 Ar Argon 18 39.948 0 0 78
114 atom 79
115 atom 80 M Metal Atom 0 0.0000 8 0 80
116 atom 100 U1 User Defined 6 12.011 4 4 100 // change atom number, weight and ligands
117 atom 101 U2 User Defined 6 12.011 5 5 101 // when using these atom types
118 atom 102 U3 User Defined 6 12.011 4 3 101 // when using these atom types
119 atom 103 U4 User Defined 6 12.011 4 3 101 // when using these atom types
120 // vff metal
121 // atom 110 Fe Iron 26 55.84 0 0 110
122
123 // pos metal atoms
124 atom 301 Li Lithium 3 6.941 10 0 301
125 atom 302 Be Berylium 4 9.0121 10 0 302
126 atom 303 Na Sodium 11 22.989 10 0 303
127 atom 304 Mg Magnesium 12 24.305 10 0 304
128 atom 305 K Potassium 19 39.098 10 0 305
129 atom 306 Ca Calcium 20 40.080 10 0 306
130 atom 307 Sc Scandium 21 44.956 10 0 307
131 atom 308 Ti Titanium 22 47.900 10 0 308
132 atom 309 V Vanadium 23 50.941 10 0 309
133 atom 310 Cr Chromium 24 51.996 10 0 310
134 atom 311 Mn Manganese 25 54.938 10 0 311
135 atom 312 Fe Iron 26 55.84 10 0 312
136 atom 313 Co Cobalt 27 58.93 10 0 313
137 atom 314 Ni Nickel 28 58.7 10 0 314
138 atom 315 Cu Copper 29 63.54 10 0 315
139 atom 316 Zn Zinc 30 65.38 10 0 316
140 atom 317 Ga Galium 31 69.72 10 0 317
141 atom 318 Ge Germanium 32 72.5 10 0 318
142 atom 319 As Arsenic 33 74.92 10 0 319
143 atom 320 Rb Rubidium 37 85.46 10 0 320
144 atom 321 Sr Strontium 38 87.62 10 0 321
145 atom 322 Y Ytrium 39 88.9 10 0 322
146 atom 323 Zr Zirconium 40 91.22 10 0 323
147 atom 324 Nb Niobium 41 92.90 10 0 324
148 atom 325 Mo Molybdenum 42 95.9 10 0 325
149 atom 326 Tc Technetium 43 98.90 10 0 326
150 atom 327 Ru Ruthenium 44 101.0 10 0 327
151 atom 328 Rh Rhodium 45 102.9 10 0 328
152 atom 329 Pd Palladium 46 106.4 10 0 329
153 atom 330 Ag Silver 47 107.87 10 0 330
154 atom 331 Cd Cadmium 48 112.4 10 0 331
155 atom 332 In Indium 49 114.82 10 0 332
156 atom 333 Sn Tin 50 118.6 10 0 333
157 atom 334 Sb Antimony 51 121.7 10 0 334
158 atom 335 Te Tellurium 52 127.6 10 0 335
159 atom 336 Cs Cesium 55 132.9 10 0 336
160 atom 337 Ba Barium 56 137.3 10 0 337
161 atom 338 La Lanthanum 57 138.9 10 0 338
162 atom 339 Ce Cerium 58 140.12 10 0 339
163 atom 340 Pr Prasedodymium 59 140.91 10 0 340
164 atom 341 Nd Neodymium 60 144.24 10 0 341
165 atom 342 Pm Promethium 61 147.0 10 0 342
166 atom 343 Sm Samarium 62 150.35 10 0 343
167 atom 344 Eu Europium 63 151.36 10 0 344
168 atom 345 Gd Gadolinium 64 157.25 10 0 345
169 atom 346 Tb Terbium 65 158.92 10 0 346
170 atom 347 Dy Dysprosium 66 162.50 10 0 347
171 atom 348 Ho Holmium 67 164.93 10 0 348
172 atom 349 Er Erbium 68 167.26 10 0 349
173 atom 350 Tm Thulium 69 168.93 10 0 350
174 atom 351 Yb Ytterbium 70 173.04 10 0 351
175 atom 352 Lu Lutetium 71 174.97 10 0 352
176 atom 353 Hf Hafnium 72 178.4 10 0 353
177 atom 354 Ta Tantalum 73 180.95 10 0 354
178 atom 355 W Tungstun 74 183.8 10 0 355
179 atom 356 Re Rhenium 75 186.2 10 0 356
180 atom 357 Os Osmium 76 190.2 10 0 357
181 atom 358 Ir Iridium 77 192.2 10 0 358
182 atom 359 Pt Platinum 78 195.0 10 0 359
183 atom 360 Au Gold 79 196.97 10 0 360
184 atom 361 Hg Mercury 80 200.5 10 0 361
185 atom 362 Tl Thallium 81 204.3 10 0 362
186 atom 363 Pb Lead 82 207.2 10 0 363
187 atom 364 Bi Bismuth 83 208.98 10 0 364
188 atom 365 Po Polonium 84 210.0 10 0 365
189 atom 366 At Astatine 85 210.0 10 0 366
190 atom 367 Fr Francium 87 223.0 10 0 367
191 atom 368 Ra Radium 88 226.0 10 0 368
192 atom 369 Ac Actinium 89 227.0 10 0 369
193 atom 370 Th Thorium 90 232.04 10 0 370
194 atom 371 Pa Protactinium 91 231.0 10 0 371
195 atom 372 U Uranium 92 238.03 10 0 372
196 atom 373 Np Neptunium 93 237.0 10 0 373
197 atom 374 Pu Plutonium 94 242.0 10 0 374
198 atom 375 Am Americium 95 243.0 10 0 375
199 atom 376 Cm Curium 96 247.0 10 0 376
200 atom 377 Bk Berkelium 97 249.0 10 0 377
201 atom 378 Cf Californium 98 251.0 10 0 378
202 atom 379 Es Einsteinium 99 254.0 10 0 379
203 atom 380 Fm Fermium 100 253.0 10 0 380
204 atom 381 Md Mendelevium 101 256.0 10 0 381
205 atom 382 No Nobelium 102 253.0 10 0 382
206
207
208
209 // paramaters for atom type 110
210 vdw 110 1.26 3.0 0 0 0
211
212
213 bond 6 313 2.9 2.20
214 bond 1 110 4.4900 1.970
215 bond 4 110 4.4900 1.92
216 bond 6 110 4.4900 1.92
217 bond 8 110 4.4900 1.92
218 bond 12 110 4.4900 2.150
219 bond 14 110 4.4900 2.510
220 bond 44 44 3.0000 1.810
221
222 angle 10 4 110 0.15 180.00 0.00 0.00
223 angle 44 44 44 0.15 109.00 0.00 0.00
224 fcon c0 c1 c2 c3 c4 c5 c6
225 anglef 1 110 1 2.90 25.0 0.0 25.0 0.00 0.00 0.00 0.00
226 anglef 1 110 12 2.90 15.0 20.0 15.0 20.00 0.00 20.00 0.00
227
228 anglef 12 110 12 0.50 10.0 15.0 30.0 30.00 30.00 -30.00 20.00
229
230 anglef 12 110 14 0.90 10.0 30.0 30.0 0.00 20.00 20.00 0.00
231
232
233 anglef 8 110 8 0.50 10.0 30.0 10.0 30.00 0.00 10.00 0.00
234 anglef 6 110 8 0.50 10.0 30.0 10.0 30.00 0.00 10.00 0.00
235 anglef 4 110 8 0.50 10.0 30.0 10.0 30.00 0.00 10.00 0.00
236 anglef 4 110 6 0.50 10.0 30.0 10.0 30.00 0.00 10.00 0.00
237
238 anglef 4 110 4 0.50 10.0 30.0 10.0 30.00 0.00 10.00 0.00
239
240 torsion 5 1 110 1 0.000 +1 0.0000 -2 0.000 +3
241 torsion 5 1 110 12 0.000 +1 0.0000 -2 0.000 +3
242 torsion 23 8 110 8 0.000 +1 0.0000 -2 0.000 +3
243 torsion 20 8 110 8 0.000 +1 0.0000 -2 0.000 +3
244
245 torsion 20 10 4 110 0.000 +1 0.0000 -2 0.000 +3
246 torsion 10 4 110 4 0.000 +1 0.0000 -2 0.000 +3
247 torsion 21 6 110 4 0.000 +1 0.0000 -2 0.000 +3
248 torsion 20 6 110 4 0.000 +1 0.0000 -2 0.000 +3
249 torsion 23 8 110 4 0.000 +1 0.0000 -2 0.000 +3
250 torsion 20 8 110 4 0.000 +1 0.0000 -2 0.000 +3
251
252 ## vdw parms R EPS LPD IHTYP IHDON
253
254 vdw 1 1.900 0.044 0 0 0
255 vdw 2 1.940 0.044 110 0 0
256 vdw 3 1.940 0.044 0 0 0
257 vdw 4 1.940 0.044 110 0 0
258 vdw 5 1.500 0.047 0 20 0
259 vdw 6 1.740 0.050 90 0 0
260 vdw 7 1.740 0.050 15 0 0
261 vdw 8 1.820 0.055 75 0 0
262 vdw 9 1.820 0.055 0 0 50
263 vdw 10 1.820 0.055 20 0 0
264 vdw 11 1.650 0.078 10 0 0
265 vdw 12 2.030 0.240 10 0 0
266 vdw 13 2.180 0.320 10 0 0
267 vdw 14 2.320 0.424 10 0 0
268 vdw 15 2.110 0.202 50 0 0
269 vdw 16 2.110 0.202 0 0 0
270 vdw 17 2.110 0.202 0 0 0
271 vdw 18 2.110 0.202 0 0 0
272 vdw 19 2.250 0.140 0 0 0
273 vdw 20 0.800 0.016 0 0 0 // keg changed from .016 to 0.36
274 vdw 21 1.100 0.036 0 40 0
275 vdw 22 1.900 0.044 0 0 0
276 vdw 23 1.125 0.034 0 0 0
277 vdw 24 0.800 0.015 0 120 0
278 vdw 25 2.050 0.157 60 0 0
279 vdw 26 1.980 0.034 0 0 0
280 vdw 27 1.980 0.034 0 0 0
281 vdw 28 0.900 0.015 0 60 0
282 vdw 29 1.940 0.044 110 0 0
283 vdw 30 1.940 0.044 110 0 0
284 vdw 31 2.400 0.200 0 0 0
285 vdw 32 2.550 0.270 0 0 0
286 vdw 33 2.700 0.340 0 0 0
287 vdw 34 2.250 0.276 0 0 0
288 vdw 35 2.400 0.240 0 0 0
289 vdw 36 1.497 0.047 0 0 0
290 vdw 37 1.820 0.055 40 0 60
291 vdw 38 2.110 0.202 50 0 0
292 vdw 39 2.250 0.276 0 0 0
293 vdw 40 1.900 0.044 110 0 0
294 vdw 41 1.820 0.055 0 0 80
295 vdw 42 2.200 0.050 300 0 0
296 vdw 43 1.980 0.034 0 0 0
297 vdw 44 1.900 0.050 0 0 0
298 vdw 45 1.500 0.047 0 0 0
299 vdw 46 1.740 0.050 90 0 0
300 vdw 47 2.050 0.157 0 0 0
301 vdw 48 1.940 0.044 110 0 0
302 vdw 49 1.940 0.044 0 0 0
303 vdw 50 1.940 0.044 0 0 0
304 vdw 51 1.900 0.044 0 0 0
305 vdw 52 1.900 0.044 0 0 0
306 vdw 53 1.740 0.050 45 0 0
307 vdw 54 2.320 0.424 0 0 0
308 vdw 55 1.820 0.055 165 0 50
309 vdw 56 1.900 0.044 0 0 0
310 vdw 57 1.920 0.044 0 0 0
311 vdw 58 1.900 0.030 0 0 0
312 vdw 59 0.000 0.000 0 0 0
313 vdw 60 1.530 0.047 0 0 0
314 vdw 61 1.940 0.044 0 0 0
315 vdw 62 1.940 0.044 0 0 0
316 vdw 63 1.940 0.044 0 0 0
317 vdw 64 1.740 0.050 0 0 0
318 vdw 65 1.820 0.055 0 0 0
319 vdw 66 1.950 0.050 100 0 0
320 vdw 67 2.050 0.157 60 0 0 // phosphine
321 vdw 68 1.820 0.055 0 0 0
322 vdw 68 0.000 0.000 0 0 0
323 vdw 69 0.000 0.000 0 0 0
324 vdw 70 1.500 0.047 0 0 0
325 vdw 71 1.900 0.044 0 0 0
326 vdw 72 1.820 0.055 0 0 0
327 vdw 73 1.650 0.078 0 0 0
328 vdw 74 2.030 0.240 0 0 0
329 vdw 75 2.180 0.320 0 0 0
330 vdw 76 2.320 0.420 0 0 0
331 vdw 77 0.000 0.000 0 0 0
332 vdw 78 2.810 0.134 0 0 0
333 vdw 79 0.000 0.000 0 0 0
334 vdw 80 0.000 0.500 0 0 0
335 // user defined these must be edited
336 vdw 100 1.940 0.044 0 0 0
337 vdw 101 1.940 0.044 0 0 0
338 vdw 102 1.940 0.044 0 0 0
339 vdw 103 1.940 0.044 0 0 0
340 // pos metals
341 vdw 300 2.31 4.0 0 0 0
342 vdw 301 1.52 4.0 0 0 0
343 vdw 302 1.11 4.0 0 0 0
344 vdw 303 1.86 4.0 0 0 0
345 vdw 304 1.60 4.0 0 0 0
346 vdw 305 2.31 4.0 0 0 0
347 vdw 306 1.97 4.0 0 0 0
348 vdw 307 1.60 4.0 0 0 0
349 vdw 308 1.46 4.0 0 0 0
350 vdw 309 1.31 4.0 0 0 0
351 vdw 310 1.25 4.0 0 0 0
352 vdw 311 1.29 4.0 0 0 0
353 vdw 312 1.26 4.0 0 0 0
354 vdw 313 1.26 4.0 0 0 0
355 vdw 314 1.26 0.4 0 0 0
356 vdw 315 1.26 4.0 0 0 0
357 vdw 316 1.355 4.0 0 0 0
358 vdw 317 1.26 4.0 0 0 0
359 vdw 318 1.22 4.0 0 0 0
360 vdw 319 1.21 4.0 0 0 0
361 vdw 320 2.44 4.0 0 0 0
362 vdw 321 2.15 4.0 0 0 0
363 vdw 322 1.85 4.0 0 0 0
364 vdw 323 1.50 4.0 0 0 0
365 vdw 324 1.455 4.0 0 0 0
366 vdw 325 1.39 4.0 0 0 0
367 vdw 326 1.355 4.0 0 0 0
368 vdw 327 1.355 4.0 0 0 0
369 vdw 328 1.355 4.0 0 0 0
370 vdw 329 1.355 4.0 0 0 0
371 vdw 330 1.455 4.0 0 0 0
372 vdw 331 1.51 4.0 0 0 0
373 vdw 332 1.45 4.0 0 0 0
374 vdw 333 1.40 4.0 0 0 0
375 vdw 334 1.41 4.0 0 0 0
376 vdw 335 1.37 4.0 0 0 0
377 vdw 336 2.62 4.0 0 0 0
378 vdw 337 2.15 4.0 0 0 0
379 vdw 338 1.85 4.0 0 0 0
380 vdw 339 1.85 4.0 0 0 0
381 vdw 340 1.85 4.0 0 0 0
382 vdw 341 1.85 4.0 0 0 0
383 vdw 342 1.85 4.0 0 0 0
384 vdw 343 1.85 4.0 0 0 0
385 vdw 344 1.85 4.0 0 0 0
386 vdw 345 1.85 4.0 0 0 0
387 vdw 346 1.85 4.0 0 0 0
388 vdw 347 1.85 4.0 0 0 0
389 vdw 348 1.85 4.0 0 0 0
390 vdw 349 1.85 4.0 0 0 0
391 vdw 350 1.85 4.0 0 0 0
392 vdw 351 1.85 4.0 0 0 0
393 vdw 352 1.85 4.0 0 0 0
394 vdw 353 1.6 4.0 0 0 0
395 vdw 354 1.455 4.0 0 0 0
396 vdw 355 1.39 4.0 0 0 0
397 vdw 356 1.355 4.0 0 0 0
398 vdw 357 1.355 4.0 0 0 0
399 vdw 358 1.39 4.0 0 0 0
400 vdw 359 1.455 4.0 0 0 0
401 vdw 360 1.51 4.0 0 0 0
402 vdw 361 1.70 4.0 0 0 0
403 vdw 362 1.50 4.0 0 0 0
404 vdw 363 1.51 4.0 0 0 0
405 vdw 364 1.51 4.0 0 0 0
406 vdw 365 1.51 4.0 0 0 0
407 vdw 366 1.51 4.0 0 0 0
408 vdw 367 1.51 4.0 0 0 0
409 vdw 368 1.51 4.0 0 0 0
410 vdw 369 1.51 4.0 0 0 0
411 vdw 370 1.51 4.0 0 0 0
412 vdw 371 1.51 4.0 0 0 0
413 vdw 372 1.51 4.0 0 0 0
414 vdw 373 1.51 4.0 0 0 0
415 vdw 374 1.51 4.0 0 0 0
416 vdw 375 1.51 4.0 0 0 0
417 vdw 376 1.51 4.0 0 0 0
418 vdw 377 1.51 4.0 0 0 0
419 vdw 378 1.51 4.0 0 0 0
420 vdw 379 1.51 4.0 0 0 0
421 vdw 380 1.51 4.0 0 0 0
422 vdw 381 1.51 4.0 0 0 0
423 vdw 382 1.51 4.0 0 0 0
424
425 // special pair parameters
426 vdwpr 1 5 3.340 0.046
427 vdwpr 1 36 3.337 0.046
428 vdwpr 5 56 3.340 0.046
429
430 ## STRETCHING PARAMETERS
431 ## BOND KS L0
432
433 bond 1 1 4.400 1.523
434 bond 1 2 5.000 1.497
435 bond 1 3 4.400 1.509
436 bond 1 4 5.200 1.466
437 bond 1 5 4.600 1.113
438 bond 1 6 5.360 1.407
439 bond 1 8 5.100 1.440
440 bond 1 9 5.000 1.450
441 bond 1 11 5.100 1.380
442 bond 1 12 3.230 1.783
443 bond 1 13 2.300 1.944
444 bond 1 14 2.200 2.139
445 bond 1 15 3.213 1.815
446 bond 1 16 3.213 1.816
447 bond 1 17 3.213 1.810
448 bond 1 18 3.213 1.780
449 bond 1 19 2.970 1.880
450 bond 1 22 4.400 1.505
451 bond 1 25 2.910 1.860
452 bond 1 67 2.910 1.860
453 bond 1 26 4.500 1.560
454 bond 1 27 3.000 1.640
455 bond 1 29 4.400 1.497
456 bond 1 30 4.800 1.470
457 bond 1 31 2.970 1.970
458 bond 1 32 2.970 2.150
459 bond 1 34 2.900 1.983
460 bond 1 36 4.600 1.108
461 bond 1 37 4.000 1.434
462 bond 1 41 5.000 1.480
463 bond 1 42 5.000 1.350
464 bond 1 43 4.500 1.560
465 bond 1 44 1.000 2.005
466 bond 1 46 5.000 1.460
467 bond 1 47 3.000 1.760
468 bond 1 48 4.200 1.523
469 bond 1 49 4.400 1.520
470 bond 1 50 4.400 1.520
471 bond 1 51 5.000 1.480
472 bond 1 52 5.000 1.500
473 bond 1 53 5.300 1.410
474 bond 1 56 4.400 1.523
475 bond 1 57 5.000 1.497
476 bond 1 60 4.600 1.113 // dummy atom treat as hydrogen
477 bond 1 70 4.600 1.113
478 bond 1 300 2.000 2.04 // was 2.10
479 bond 2 2 9.600 1.337
480 bond 2 3 9.600 1.351
481 bond 2 4 11.200 1.310
482 bond 2 5 4.600 1.101
483 bond 2 6 6.000 1.355
484 bond 2 7 10.800 1.207
485 bond 2 8 5.100 1.330
486 bond 2 9 5.500 1.360
487 bond 2 11 5.750 1.350
488 bond 2 12 3.400 1.730
489 bond 2 13 2.300 1.880
490 bond 2 14 2.300 2.090
491 bond 2 15 4.000 1.765
492 bond 2 16 4.000 1.765
493 bond 2 17 4.000 1.770
494 bond 2 18 4.000 1.770
495 bond 2 19 3.500 1.860
496 bond 2 22 4.400 1.436
497 bond 2 25 2.910 1.828
498 bond 2 67 2.910 1.828
499 bond 2 27 3.000 1.600
500 bond 2 29 7.000 1.400
501 bond 2 30 9.600 1.337
502 bond 2 31 2.970 1.900
503 bond 2 32 2.970 2.110
504 bond 2 34 3.200 2.250
505 bond 2 35 4.000 2.110 // Te
506 bond 2 36 5.150 1.096
507 bond 2 37 10.300 1.270
508 bond 2 38 8.000 1.610
509 bond 2 40 6.000 1.460
510 bond 2 41 9.000 1.360
511 bond 2 42 10.800 1.208
512 bond 2 44 1.000 1.900
513 bond 2 46 6.000 1.355
514 bond 2 47 2.900 1.740
515 bond 2 48 9.600 1.337
516 bond 2 49 5.000 1.430
517 bond 2 50 5.000 1.430
518 bond 2 51 5.000 1.400
519 bond 2 52 5.000 1.430
520 bond 2 53 5.300 1.380
521 bond 2 56 5.000 1.497
522 bond 2 60 4.600 1.101
523 bond 2 300 2.000 1.94 // 1.990
524 bond 3 3 9.600 1.380
525 bond 3 4 10.000 1.310
526 bond 3 5 4.600 1.113
527 bond 3 6 5.050 1.338
528 bond 3 7 10.800 1.208
529 bond 3 8 4.600 1.460
530 bond 3 9 6.300 1.345
531 bond 3 11 999.000 0.000
532 bond 3 12 4.600 1.790
533 bond 3 13 999.000 0.000
534 bond 3 14 999.000 0.000
535 bond 3 15 4.600 1.765
536 bond 3 16 999.000 0.000
537 bond 3 17 4.600 1.770
538 bond 3 18 4.600 1.770
539 bond 3 19 999.000 0.000
540 bond 3 22 4.400 1.455
541 bond 3 27 3.000 1.600
542 bond 3 29 4.600 1.460
543 bond 3 30 4.600 1.500
544 bond 3 35 4.400 2.190 // Te data
545 bond 3 36 4.600 1.130
546 bond 3 37 5.500 1.400
547 bond 3 38 8.000 1.679
548 bond 3 40 6.000 1.420
549 bond 3 41 4.600 1.400
550 bond 3 42 7.500 1.250
551 bond 3 46 5.050 1.355
552 bond 3 48 9.600 1.320
553 bond 3 49 5.000 1.430
554 bond 3 50 5.000 1.430
555 bond 3 51 5.000 1.400
556 bond 3 52 5.000 1.430
557 bond 3 53 5.300 1.350
558 bond 3 56 4.400 1.509
559 bond 3 64 7.500 1.250
560 bond 3 66 7.500 1.250
561 bond 3 300 2.000 1.94 // 2.000
562 bond 4 4 15.600 1.200
563 bond 4 5 5.900 1.060
564 bond 4 6 6.500 1.300
565 bond 4 7 14.000 1.160
566 bond 4 8 999.000 0.000
567 bond 4 9 6.000 1.330
568 bond 4 10 18.500 1.164
569 bond 4 15 5.000 1.710
570 bond 4 16 999.000 0.000
571 bond 4 19 4.400 1.800
572 bond 4 22 4.400 1.450
573 bond 4 29 7.800 1.400
574 bond 4 30 10.800 1.400
575 bond 4 36 5.900 1.085
576 bond 4 37 14.000 1.200
577 bond 4 40 6.000 1.360
578 bond 4 41 15.000 1.150
579 bond 4 42 7.800 1.300
580 bond 4 44 1.000 1.930
581 bond 4 46 15.000 1.150
582 bond 4 48 8.000 1.360
583 bond 4 49 5.000 1.380
584 bond 4 50 5.000 1.380
585 bond 4 51 5.000 1.350
586 bond 4 52 5.000 1.380
587 bond 4 53 5.300 1.300
588 bond 4 56 5.200 1.466
589 bond 4 57 11.200 1.310
590 bond 4 66 14.000 1.160
591 bond 4 300 4.000 1.800 // 1.830
592 bond 5 9 5.600 1.011
593 bond 5 15 3.800 1.345
594 bond 5 16 3.800 1.346
595 bond 5 17 3.800 1.346
596 bond 5 18 3.800 1.346
597 bond 5 19 2.720 1.485
598 bond 5 22 4.600 1.086
599 bond 5 25 3.330 1.437
600 bond 5 67 3.330 1.437
601 bond 5 26 4.500 1.050
602 bond 5 27 2.000 1.130
603 bond 5 29 4.600 1.100
604 bond 5 30 4.400 1.100
605 bond 5 31 2.720 1.550
606 bond 5 32 2.970 1.650
607 bond 5 34 2.970 1.480
608 bond 5 37 5.600 1.010
609 bond 5 43 4.500 1.050
610 bond 5 44 1.000 1.598
611 bond 5 47 6.000 1.456
612 bond 5 48 4.400 1.100
613 bond 5 49 4.600 1.100
614 bond 5 50 4.600 1.100
615 bond 5 51 4.600 1.090
616 bond 5 52 4.600 1.100
617 bond 5 56 4.600 1.113
618 bond 5 58 1.000 1.587
619 bond 5 300 3.000 1.42 // 1.500
620 bond 6 6 7.810 1.470
621 bond 6 8 7.810 1.470
622 bond 6 9 7.810 1.470
623 bond 6 15 3.000 1.756
624 bond 6 17 7.000 1.470
625 bond 6 18 7.000 1.570
626 bond 6 19 5.500 1.630
627 bond 6 20 4.500 0.600
628 bond 6 21 4.600 0.942
629 bond 6 22 5.360 1.430
630 bond 6 24 7.200 0.972
631 bond 6 25 4.000 1.620
632 bond 6 67 4.000 1.620
633 bond 6 28 7.200 0.972
634 bond 6 29 5.500 1.380
635 bond 6 30 9.000 1.210
636 bond 6 32 4.500 2.070
637 bond 6 36 7.200 0.972
638 bond 6 37 7.800 1.315
639 bond 6 44 1.000 1.98
640 bond 6 47 4.000 1.625
641 bond 6 49 5.360 1.410
642 bond 6 50 5.360 1.410
643 bond 6 51 5.300 1.380
644 bond 6 52 5.300 1.410
645 bond 6 53 5.000 1.470
646 bond 6 56 5.360 1.407
647 bond 6 300 2.000 1.75 // 1.800
648 bond 7 7 5.000 1.208
649 bond 7 9 9.130 1.220
650 bond 7 17 9.000 1.450
651 bond 7 18 9.000 1.430
652 bond 7 20 4.500 0.600
653 bond 7 25 9.000 1.480
654 bond 7 67 9.000 1.480
655 bond 7 37 10.800 1.140
656 bond 7 41 10.800 1.150
657 bond 7 48 10.800 1.220
658 bond 7 300 2.000 1.49 // 1.600
659 bond 8 8 5.000 1.450
660 bond 8 9 5.000 1.400
661 bond 8 11 4.400 1.310
662 bond 8 12 4.400 1.740
663 bond 8 18 6.000 1.640
664 bond 8 19 6.000 1.767
665 bond 8 20 4.500 0.600
666 bond 8 22 5.100 1.470
667 bond 8 23 6.100 1.015
668 bond 8 25 9.000 1.640
669 bond 8 67 9.000 1.640
670 bond 8 29 5.100 1.430
671 bond 8 67 9.000 1.640
672 bond 8 36 6.100 1.015
673 bond 8 34 4.000 1.925
674 bond 8 44 1.000 1.98
675 bond 8 47 3.500 1.650
676 bond 8 49 5.100 1.450
677 bond 8 50 5.100 1.450
678 bond 8 51 5.100 1.420
679 bond 8 52 5.100 1.450
680 bond 8 53 5.000 1.470
681 bond 8 56 5.100 1.440
682 bond 8 300 2.000 1.92 // 1.980
683 bond 9 9 6.100 1.350
684 bond 9 13 3.1100 1.8780 // mmff
685 bond 9 14 1.9670 2.0290 // mmff
686 bond 9 15 3.5930 1.6860 // mmff
687 bond 9 17 6.000 1.640
688 bond 9 18 6.000 1.640
689 bond 9 20 4.500 0.500
690 bond 9 22 5.100 1.449
691 bond 9 23 5.800 0.960
692 bond 9 28 5.800 0.960
693 bond 9 30 10.000 1.290
694 bond 9 36 5.800 1.011
695 bond 9 37 6.000 1.420
696 bond 9 41 10.000 1.200
697 bond 9 42 10.000 1.200
698 bond 9 49 5.000 1.450
699 bond 9 50 5.000 1.450
700 bond 9 51 5.000 1.420
701 bond 9 52 5.000 1.450
702 bond 9 53 5.000 1.470
703 bond 9 56 5.000 1.450
704 bond 9 300 2.000 1.88 // 1.910
705 bond 10 10 20.000 1.095
706 bond 10 20 4.500 0.600
707 bond 10 41 4.500 1.095 // diazo
708 bond 10 300 4.500 1.650
709 //
710 bond 11 18 5.000 1.420
711 bond 11 19 8.000 1.560
712 bond 11 21 8.800 0.9256
713 bond 11 22 5.100 1.355
714 bond 11 26 2.910 1.350
715 bond 11 27 2.910 1.350
716 bond 11 31 5.000 1.690
717 bond 11 32 5.000 2.150
718 bond 11 44 1.000 1.654
719 bond 11 47 3.000 1.540
720 bond 11 49 5.100 1.380
721 bond 11 50 5.100 1.380
722 bond 11 51 5.000 1.350
723 bond 11 52 5.000 1.380
724 bond 11 56 5.100 1.380
725 bond 11 300 2.000 1.800
726 bond 12 15 5.000 2.342
727 bond 12 19 3.200 2.030
728 bond 12 21 5.000 1.2928
729 bond 12 22 3.230 1.740
730 bond 12 25 2.000 2.250
731 bond 12 67 2.000 2.250
732 bond 12 31 3.200 2.080
733 bond 12 32 3.200 2.310
734 bond 12 44 1.000 2.100
735 bond 12 47 2.900 2.053
736 bond 12 49 3.230 1.780
737 bond 12 50 3.230 1.780
738 bond 12 51 3.200 1.740
739 bond 12 52 3.200 1.770
740 bond 12 58 1.000 2.06
741 bond 12 300 2.000 2.15 // 2.300
742 bond 13 19 2.300 2.170
743 bond 13 21 4.000 1.4237
744 bond 13 22 2.300 1.940
745 bond 13 32 2.300 2.440
746 bond 13 44 1.000 2.250
747 bond 13 49 2.300 1.940
748 bond 13 50 2.300 1.410
749 bond 13 51 2.300 1.900
750 bond 13 52 2.300 1.940
751 bond 13 300 2.000 2.41 // 2.550
752 bond 14 19 2.200 2.450
753 bond 14 21 2.900 1.6355
754 bond 14 22 2.200 2.140
755 bond 14 31 2.200 2.500
756 bond 14 32 2.200 2.640
757 bond 14 44 1.000 2.540
758 bond 14 49 2.200 2.140
759 bond 14 50 2.200 2.140
760 bond 14 51 2.200 2.100
761 bond 14 52 2.200 2.140
762 bond 14 300 2.000 2.51 // 2.670
763 bond 15 15 3.100 2.068
764 bond 15 17 3.100 2.020
765 bond 15 18 3.100 2.020
766 bond 15 19 3.200 2.140
767 bond 15 20 4.500 0.800
768 bond 15 21 3.100 1.333
769 bond 15 22 3.210 1.815
770 bond 15 30 4.000 1.685
771 bond 15 31 3.200 2.250
772 bond 15 32 3.200 2.410
773 bond 15 34 2.800 2.185
774 bond 15 36 3.800 1.345
775 bond 15 37 8.000 1.845
776 bond 15 49 3.210 1.815
777 bond 15 50 3.210 1.815
778 bond 15 51 3.200 1.780
779 bond 15 52 3.200 1.810
780 bond 15 56 3.213 1.815
781 bond 15 300 2.000 2.20 // 2.300
782 bond 16 20 4.500 0.800
783 bond 16 22 3.210 1.815
784 bond 16 36 3.800 1.346
785 bond 16 49 3.210 1.815
786 bond 16 50 3.210 1.815
787 bond 16 300 2.000 2.100
788 bond 17 20 5.000 0.800
789 bond 17 22 3.210 1.815
790 bond 17 36 3.800 1.346
791 bond 17 38 3.100 1.895
792 bond 17 49 3.210 1.815
793 bond 17 50 3.210 1.815
794 bond 18 22 3.210 1.815
795 bond 18 36 3.800 1.346
796 bond 18 38 3.100 1.890
797 bond 18 42 4.000 1.550
798 bond 18 49 3.210 1.815
799 bond 18 50 3.210 1.815
800 bond 18 53 7.000 1.430
801 bond 18 56 3.213 1.780 //
802 bond 18 64 4.000 1.550
803 bond 18 66 4.000 1.550
804 bond 19 19 1.850 2.332
805 bond 19 22 3.500 1.866
806 bond 19 36 2.720 1.485
807 bond 19 40 3.000 1.981
808 bond 19 41 3.000 1.981
809 bond 19 49 2.970 1.870
810 bond 19 50 2.970 1.870
811 bond 19 51 2.970 1.830
812 bond 19 52 2.970 1.870
813 bond 19 56 2.970 1.880
814 bond 19 57 3.500 1.860
815 bond 20 25 4.500 0.800
816 bond 20 67 4.500 0.800
817 bond 20 34 2.000 0.800
818 bond 20 37 4.500 0.600
819 bond 20 38 2.000 0.800
820 bond 20 39 2.000 0.800
821 bond 20 42 4.500 0.600
822 bond 20 46 4.500 0.400
823 bond 20 48 4.500 0.600
824 bond 20 53 4.500 0.600
825 bond 20 66 4.500 0.600
826 bond 20 300 2.000 0.800
827 bond 21 53 4.600 0.940
828 bond 22 22 4.400 1.501
829 bond 22 25 2.910 1.860
830 bond 22 67 2.910 1.860
831 bond 22 29 4.600 1.480
832 bond 22 30 7.000 1.400
833 bond 22 36 4.600 1.086
834 bond 22 37 5.000 1.400
835 bond 22 41 5.000 1.480
836 bond 22 49 4.400 1.500
837 bond 22 50 4.400 1.500
838 bond 22 53 5.360 1.370
839 bond 22 51 4.400 1.470
840 bond 22 52 4.400 1.500
841 bond 22 56 4.400 1.505
842 bond 22 300 2.000 2.00 // 2.050
843 bond 23 26 4.500 1.194
844 bond 23 27 2.000 1.130
845 bond 23 37 5.600 1.011
846 bond 23 41 5.600 0.970
847 bond 24 41 7.200 0.970
848 bond 24 46 7.200 0.950
849 bond 25 30 2.900 1.850
850 bond 25 36 3.330 1.437
851 bond 25 42 4.000 1.600
852 bond 25 56 2.910 1.860
853 bond 25 64 4.000 1.600
854 bond 25 66 4.000 1.600
855 bond 25 300 1.60 2.18 // 2.000 2.280
856 bond 30 67 2.900 1.850
857 bond 36 67 3.330 1.437
858 bond 42 67 4.000 1.600
859 bond 56 67 2.910 1.860
860 bond 64 67 4.000 1.600
861 bond 66 67 4.000 1.600
862 bond 67 300 2.000 2.280
863 bond 26 36 4.500 1.050
864 bond 27 36 2.000 1.130
865 bond 27 41 4.000 1.590
866 bond 28 41 7.200 0.970
867 bond 29 29 5.000 1.340
868 bond 29 36 4.600 1.100
869 bond 29 42 5.000 1.410
870 bond 29 49 7.000 1.400
871 bond 29 50 7.000 1.400
872 bond 29 51 5.000 1.330
873 bond 30 36 4.400 1.100
874 bond 30 49 4.400 1.500
875 bond 30 50 4.400 1.500
876 bond 30 300 2.000 1.780
877 bond 31 36 2.720 1.550
878 bond 32 36 2.970 1.650
879 bond 34 34 2.800 2.330
880 bond 35 35 2.000 2.710
881 bond 36 37 5.600 1.010
882 bond 36 43 4.500 1.050
883 bond 36 44 1.000 1.598
884 bond 36 47 6.000 1.456
885 bond 36 48 4.400 1.100
886 bond 36 49 4.600 1.095
887 bond 36 50 4.600 1.095
888 bond 36 51 4.600 1.090
889 bond 36 52 4.600 1.100
890 bond 36 56 4.600 1.113
891 bond 36 58 1.000 1.587
892 bond 36 300 3.000 1.500
893 bond 37 37 10.000 1.254
894 bond 37 41 10.000 1.200
895 bond 37 42 10.000 1.200
896 bond 37 49 7.700 1.360
897 bond 37 50 7.700 1.360
898 bond 37 300 2.000 1.91 // 1.870
899 bond 38 38 3.100 1.890
900 bond 40 40 7.500 1.400
901 bond 41 42 7.500 1.250
902 bond 41 44 1.000 1.980
903 bond 41 49 7.700 1.360
904 bond 41 50 7.700 1.360
905 bond 41 64 7.500 1.250
906 bond 41 66 7.500 1.220
907 bond 41 300 2.000 1.810
908 bond 42 47 4.000 1.600
909 bond 42 49 7.700 1.360
910 bond 42 50 7.700 1.360
911 bond 42 300 2.000 1.800
912 bond 45 300 2.000 1.681 // 1.600
913 bond 46 48 10.500 1.210
914 bond 46 63 15.000 1.150
915 bond 46 300 2.000 1.769 // 1.700
916 bond 48 49 4.400 1.500
917 bond 48 50 4.400 1.500
918 bond 48 300 2.000 1.900
919 bond 49 300 2.000 1.830
920 bond 56 56 4.400 1.523
921 bond 56 57 6.300 1.519
922 bond 2 57 9.600 1.337
923 bond 3 57 9.600 1.351
924 bond 57 57 7.800 1.338
925 bond 5 57 4.600 1.101
926 bond 6 57 6.000 1.355
927 bond 7 57 10.800 1.207
928 bond 8 57 5.100 1.330
929 bond 9 57 5.500 1.360
930 bond 11 57 5.750 1.350
931 bond 12 57 3.400 1.730
932 bond 13 57 2.300 1.880
933 bond 14 57 2.300 2.090
934 bond 15 57 4.000 1.765
935 bond 58 70 1.000 1.758
936 bond 58 74 1.000 2.210
937 bond 60 60 1.000 2.800
938 bond 300 300 2.000 2.530
939 bond 2 26 5.000 1.550
940 bond 4 26 5.000 1.547
941 bond 6 26 6.000 1.314
942 bond 6 27 6.000 1.380
943 bond 9 26 6.300 1.386
944 bond 12 26 3.200 1.783
945 bond 13 26 2.300 1.944
946 bond 14 26 2.200 2.139
947 bond 15 26 2.200 1.790
948 bond 23 55 6.100 1.015
949 bond 20 55 4.500 0.600
950 bond 15 45 2.094 1.4596 // brian roberts
951 bond 8 45 2.094 1.000
952 bond 1 70 4.000 1.13 //jjg agostic H
953 bond 22 70 4.000 1.13 //jjg agostic H
954 bond 56 70 4.000 1.13 //jjg agostic H
955 bond 70 300 1.000 1.9 //jjg agostic H
956 bond 1 61 5.000 1.497
957 bond 2 61 9.600 1.337
958 bond 5 61 4.600 1.101 ! H - carbene C
959 bond 6 61 6.000 1.3550 ! sp3 O - carbene C
960 bond 9 61 5.500 1.360
961 bond 12 61 3.400 1.73
962 bond 15 61 4.000 1.765
963 bond 19 61 2.970 1.86
964 bond 32 61 2.970 2.11
965 bond 34 61 3.200 2.25
966 bond 37 61 0.300 1.27
967 bond 1 62 5. 1.497
968 bond 2 62 1.2 1.310
969 bond 4 62 5.6 1.200 ! sp C - carbyne
970 bond 9 62 6.0 1.33
971 bond 40 62 6.0 1.35
972 bond 6 10 2.0 1.1837 ! sp3 O - sp N
973 bond 7 12 1.0 1.35
974 bond 3 25 1. 1.8664
975 bond 15 25 2.0 1.996
976 bond 10 41 0.5 .09534
977 bond 12 42 1.5 1.288
978 //most of those below have been changed above
979 bond 32 300 2.0 2.538
980 bond 34 300 2.0 2.568
981 bond 38 300 2.0 2.33 ! thion S - metal
982 bond 40 300 2.0 1.99 ! aromatic C - metal
983 bond 56 300 2.0 2.04 // was 2.10
984 bond 57 300 2.0 1.94 // 1.990
985 bond 62 300 4.0 1.71 ! carbyne C - metal
986 bond 63 300 4.0 1.788 ! terminal carbonyl - metal
987 bond 64 300 4.0 1.64 ! oxide - metal
988 bond 65 300 6.0 1.65 ! nitride - metal
989 bond 6 55 6.0 1.65 ! nitride - metal
990 bond 46 65 12.0 1.19 ! nitrosyl - metal
991 bond 74 300 2.0 2.40 ! bridging chlorine
992 // isonitrile nitrogen
993 bond 1 68 4.845 1.4240
994 bond 4 68 15.749 1.1700
995 bond 3 68 5.500 1.400
996 bond 2 68 5.724 1.3850
997 bond 40 68 5.724 1.3850
998 // user defined
999 bond 1 100 6.0 1.65
1000 bond 5 100 6.0 1.65
1001 bond 1 101 6.0 1.65
1002 bond 5 101 6.0 1.65
1003 bond 1 102 6.0 1.65
1004 bond 5 102 6.0 1.65
1005 bond 1 103 6.0 1.65
1006 bond 5 103 6.0 1.65
1007
1008 ## Bond dipole moment
1009
1010 dipole 1 1 0.000
1011 dipole 1 2 0.300
1012 dipole 1 3 0.300
1013 dipole 1 4 1.150
1014 dipole 1 5 0.000
1015 dipole 1 6 0.85 keg changed 2.9
1016 dipole 1 8 0.040
1017 dipole 1 9 0.600
1018 dipole 1 11 1.820
1019 dipole 1 12 1.940
1020 dipole 1 13 1.790
1021 dipole 1 14 1.300
1022 dipole 1 15 0.850
1023 dipole 1 16 1.200
1024 dipole 1 17 1.200
1025 dipole 1 18 1.200
1026 dipole 1 19 -0.700
1027 dipole 1 22 0.150
1028 dipole 1 25 0.830
1029 dipole 1 67 0.830
1030 dipole 1 26 0.000
1031 dipole 1 27 -0.200
1032 dipole 1 29 0.000
1033 dipole 1 30 0.200
1034 dipole 1 31 -0.600
1035 dipole 1 32 -0.600
1036 dipole 1 34 0.000
1037 dipole 1 36 0.000
1038 dipole 1 37 0.600
1039 dipole 1 41 2.000
1040 dipole 1 42 -0.300
1041 dipole 1 43 0.000
1042 dipole 1 44 0.000
1043 dipole 1 46 0.000
1044 dipole 1 47 0.000
1045 dipole 1 48 0.300
1046 dipole 1 49 0.000
1047 dipole 1 50 0.000
1048 dipole 1 51 0.000
1049 dipole 1 52 0.000
1050 dipole 1 53 0.000
1051 dipole 1 56 0.000
1052 dipole 1 300 0.000
1053 dipole 2 2 0.000
1054 dipole 2 3 0.000
1055 dipole 2 4 0.200
1056 dipole 2 5 -0.200
1057 dipole 2 6 0.000
1058 dipole 2 7 0.000
1059 dipole 2 8 0.000
1060 dipole 2 9 0.000
1061 dipole 2 11 1.480
1062 dipole 2 12 1.580
1063 dipole 2 13 1.460
1064 dipole 2 14 1.400
1065 dipole 2 15 0.000
1066 dipole 2 16 1.000
1067 dipole 2 17 1.000
1068 dipole 2 18 1.000
1069 dipole 2 19 -0.650
1070 dipole 2 22 0.000
1071 dipole 2 25 1.040
1072 dipole 2 67 1.040
1073 dipole 2 27 -0.200
1074 dipole 2 29 0.000
1075 dipole 2 30 0.000
1076 dipole 2 31 -0.650
1077 dipole 2 32 -0.650
1078 dipole 2 34 0.000
1079 dipole 2 35 1.000 // Te
1080 dipole 2 36 0.000
1081 dipole 2 37 1.400
1082 dipole 2 38 0.000
1083 dipole 2 40 0.000
1084 dipole 2 41 2.000
1085 dipole 2 42 -0.300
1086 dipole 2 44 0.000
1087 dipole 2 46 0.000
1088 dipole 2 47 1.100
1089 dipole 2 48 0.000
1090 dipole 2 49 0.000
1091 dipole 2 50 0.000
1092 dipole 2 51 0.000
1093 dipole 2 52 0.000
1094 dipole 2 53 0.000
1095 dipole 2 56 0.000
1096 dipole 2 300 0.000
1097 dipole 3 3 0.000
1098 dipole 3 4 0.000
1099 dipole 3 5 -0.400
1100 dipole 3 6 0.300
1101 dipole 3 7 2.300
1102 dipole 3 8 0.000
1103 dipole 3 9 -0.900
1104 dipole 3 11 1.480
1105 dipole 3 12 1.580
1106 dipole 3 13 1.560
1107 dipole 3 14 1.400
1108 dipole 3 15 0.000
1109 dipole 3 16 0.000
1110 dipole 3 17 0.000
1111 dipole 3 18 0.000
1112 dipole 3 19 0.000
1113 dipole 3 22 0.150
1114 dipole 3 27 -0.200
1115 dipole 3 29 -0.300
1116 dipole 3 30 -0.300
1117 dipole 3 35 0.000 // Te data
1118 dipole 3 36 0.000
1119 dipole 3 37 1.800
1120 dipole 3 38 0.500
1121 dipole 3 40 0.000
1122 dipole 3 41 1.000
1123 dipole 3 42 -0.300
1124 dipole 3 46 0.300
1125 dipole 3 48 0.000
1126 dipole 3 49 0.000
1127 dipole 3 50 0.000
1128 dipole 3 51 0.000
1129 dipole 3 52 0.000
1130 dipole 3 53 0.000
1131 dipole 3 56 0.300
1132 dipole 3 64 2.300
1133 dipole 3 66 0.900
1134 dipole 3 300 0.000
1135 dipole 4 4 0.000
1136 dipole 4 5 -0.400
1137 dipole 4 6 0.000
1138 dipole 4 7 0.500
1139 dipole 4 8 0.000
1140 dipole 4 9 0.000
1141 dipole 4 10 3.350
1142 dipole 4 15 0.000
1143 dipole 4 16 0.000
1144 dipole 4 19 0.000
1145 dipole 4 22 -0.200
1146 dipole 4 29 -0.750
1147 dipole 4 30 0.000
1148 dipole 4 36 0.000
1149 dipole 4 37 4.000
1150 dipole 4 40 0.000
1151 dipole 4 41 1.000
1152 dipole 4 42 -0.300
1153 dipole 4 44 0.000
1154 dipole 4 46 0.000
1155 dipole 4 48 0.000
1156 dipole 4 49 0.000
1157 dipole 4 50 0.000
1158 dipole 4 51 0.000
1159 dipole 4 52 0.000
1160 dipole 4 53 0.000
1161 dipole 4 56 0.750
1162 dipole 4 66 0.500
1163 dipole 4 300 0.000
1164 dipole 5 9 1.310
1165 dipole 5 15 0.900
1166 dipole 5 16 0.000
1167 dipole 5 17 0.000
1168 dipole 5 18 0.000
1169 dipole 5 19 0.000
1170 dipole 5 22 0.000
1171 dipole 5 25 0.500
1172 dipole 5 67 0.500
1173 dipole 5 26 0.000
1174 dipole 5 27 -0.200
1175 dipole 5 29 0.000
1176 dipole 5 30 0.200
1177 dipole 5 31 0.000
1178 dipole 5 32 -0.600
1179 dipole 5 37 1.300
1180 dipole 5 43 0.000
1181 dipole 5 44 0.000
1182 dipole 5 47 0.000
1183 dipole 5 48 0.200
1184 dipole 5 49 0.000
1185 dipole 5 50 0.000
1186 dipole 5 51 0.000
1187 dipole 5 52 0.000
1188 dipole 5 56 0.000
1189 dipole 5 58 0.000
1190 dipole 5 300 0.000
1191 dipole 6 6 0.000
1192 dipole 6 8 0.000
1193 dipole 6 9 0.000
1194 dipole 6 17 -1.000
1195 dipole 6 18 -1.000
1196 dipole 6 19 -0.400
1197 dipole 6 20 0.400
1198 dipole 6 21 -1.300
1199 dipole 6 22 -0.920
1200 dipole 6 24 -1.000
1201 dipole 6 25 -1.000
1202 dipole 6 67 -1.000
1203 dipole 6 28 -1.000
1204 dipole 6 29 0.000
1205 dipole 6 30 0.000
1206 dipole 6 32 -0.400
1207 dipole 6 36 -1.000
1208 dipole 6 37 0.350
1209 dipole 6 44 0.000
1210 dipole 6 47 0.000
1211 dipole 6 49 0.000
1212 dipole 6 50 0.000
1213 dipole 6 51 0.000
1214 dipole 6 52 0.000
1215 dipole 6 53 0.000
1216 dipole 6 56 -0.850
1217 dipole 6 300 0.000
1218 dipole 7 7 0.000
1219 dipole 7 9 0.000
1220 dipole 7 17 -2.600
1221 dipole 7 18 -2.600
1222 dipole 7 20 0.150
1223 dipole 20 66 -0.150
1224 dipole 7 25 -2.000
1225 dipole 7 67 -2.000
1226 dipole 7 37 -1.000
1227 dipole 7 41 -2.000
1228 dipole 7 48 -2.300
1229 dipole 7 300 0.000
1230 dipole 8 8 0.000
1231 dipole 8 9 0.000
1232 dipole 8 11 0.000
1233 dipole 8 12 0.000
1234 dipole 8 18 0.000
1235 dipole 8 20 0.600
1236 dipole 8 22 0.000
1237 dipole 8 23 -0.760
1238 dipole 8 25 0.000
1239 dipole 8 67 0.000
1240 dipole 8 29 0.000
1241 dipole 8 36 -0.760
1242 dipole 8 44 0.000
1243 dipole 8 47 0.000
1244 dipole 8 49 0.000
1245 dipole 8 50 0.000
1246 dipole 8 51 0.000
1247 dipole 8 52 0.000
1248 dipole 8 53 0.000
1249 dipole 8 56 0.040
1250 dipole 8 300 0.000
1251 dipole 9 9 0.000
1252 dipole 9 17 0.000
1253 dipole 9 18 0.000
1254 dipole 9 20 0.600
1255 dipole 9 22 -1.000
1256 dipole 9 23 -0.700
1257 dipole 9 28 -1.100
1258 dipole 9 30 0.000
1259 dipole 9 36 -0.700
1260 dipole 9 37 -0.750
1261 dipole 9 41 -1.500
1262 dipole 9 42 -1.000
1263 dipole 9 49 0.000
1264 dipole 9 50 0.000
1265 dipole 9 51 0.000
1266 dipole 9 52 0.000
1267 dipole 9 53 0.000
1268 dipole 9 56 0.200
1269 dipole 9 300 0.000
1270 dipole 10 10 0.000
1271 dipole 10 20 0.300
1272 dipole 10 300 0.000
1273 dipole 11 18 -1.00
1274 dipole 11 19 -2.000
1275 dipole 11 22 -1.480
1276 dipole 11 26 0.000
1277 dipole 11 31 -2.000
1278 dipole 11 32 -2.000
1279 dipole 11 44 0.000
1280 dipole 11 47 0.000
1281 dipole 11 49 0.000
1282 dipole 11 50 0.000
1283 dipole 11 51 0.000
1284 dipole 11 52 0.000
1285 dipole 11 56 1.820
1286 dipole 11 300 0.000
1287 dipole 12 19 -1.940
1288 dipole 12 22 -1.580
1289 dipole 12 31 -1.940
1290 dipole 12 32 -3.500
1291 dipole 12 44 0.000
1292 dipole 12 47 0.000
1293 dipole 12 49 0.000
1294 dipole 12 50 0.000
1295 dipole 12 51 0.000
1296 dipole 12 52 0.000
1297 dipole 12 58 0.000
1298 dipole 12 300 0.000
1299 dipole 13 19 -1.790
1300 dipole 13 22 -1.560
1301 dipole 13 32 -1.790
1302 dipole 13 44 0.000
1303 dipole 13 49 0.000
1304 dipole 13 50 0.000
1305 dipole 13 51 0.000
1306 dipole 13 52 0.000
1307 dipole 13 300 0.000
1308 dipole 14 19 -1.300
1309 dipole 14 22 -1.400
1310 dipole 14 31 -1.300
1311 dipole 14 32 -1.300
1312 dipole 14 44 0.000
1313 dipole 14 49 0.000
1314 dipole 14 50 0.000
1315 dipole 14 51 0.000
1316 dipole 14 52 0.000
1317 dipole 14 300 0.000
1318 dipole 15 15 0.000
1319 dipole 15 17 0.000
1320 dipole 15 18 0.000
1321 dipole 15 19 -0.850
1322 dipole 15 20 0.600
1323 dipole 15 22 -1.000
1324 dipole 15 30 0.000
1325 dipole 15 31 -0.850
1326 dipole 15 32 -0.850
1327 dipole 15 34 0.000
1328 dipole 15 36 0.900
1329 dipole 15 37 0.000
1330 dipole 15 49 0.000
1331 dipole 15 50 0.000
1332 dipole 15 51 0.000
1333 dipole 15 52 0.000
1334 dipole 15 56 0.850
1335 dipole 15 300 0.000
1336 dipole 16 20 0.000
1337 dipole 16 22 -1.000
1338 dipole 16 36 0.000
1339 dipole 16 49 0.000
1340 dipole 16 50 0.000
1341 dipole 16 300 0.000
1342 dipole 17 20 0.000
1343 dipole 17 22 -1.000
1344 dipole 17 36 0.000
1345 dipole 17 38 0.000
1346 dipole 17 49 0.000
1347 dipole 17 50 0.000
1348 dipole 18 22 -1.000
1349 dipole 18 36 0.000
1350 dipole 18 38 0.000
1351 dipole 18 42 -2.000
1352 dipole 18 49 0.000
1353 dipole 18 50 0.000
1354 dipole 18 53 0.000
1355 dipole 18 64 0.000
1356 dipole 18 66 3.110
1357 dipole 19 19 0.000
1358 dipole 19 22 0.650
1359 dipole 19 36 0.000
1360 dipole 19 49 0.000
1361 dipole 19 50 0.000
1362 dipole 19 51 0.000
1363 dipole 19 52 0.000
1364 dipole 19 56 -0.600
1365 dipole 20 25 0.000
1366 dipole 20 67 0.000
1367 dipole 20 34 -0.600
1368 dipole 20 37 -0.600
1369 dipole 20 38 -0.500
1370 dipole 20 39 0.000
1371 dipole 20 42 -0.150
1372 dipole 20 46 -0.60
1373 dipole 20 48 -1.500
1374 dipole 20 53 -0.900
1375 dipole 20 300 0.000
1376 dipole 21 53 1.150
1377 dipole 22 22 0.000
1378 dipole 22 25 0.830
1379 dipole 22 67 0.830
1380 dipole 22 29 0.000
1381 dipole 22 30 0.000
1382 dipole 22 36 0.000
1383 dipole 22 37 0.350
1384 dipole 22 41 2.000
1385 dipole 22 49 0.000
1386 dipole 22 50 0.000
1387 dipole 22 53 0.000
1388 dipole 22 51 0.000
1389 dipole 22 52 0.000
1390 dipole 22 56 0.150
1391 dipole 22 300 0.000
1392 dipole 23 37 0.000
1393 dipole 23 41 2.000
1394 dipole 24 41 1.000
1395 dipole 24 46 1.800
1396 dipole 25 30 0.000
1397 dipole 25 36 0.500
1398 dipole 25 42 2.000
1399 dipole 25 56 0.830
1400 dipole 25 64 0.830
1401 dipole 25 66 5.500
1402 dipole 25 300 0.000
1403 dipole 30 67 0.000
1404 dipole 36 67 0.500
1405 dipole 42 67 -2.000
1406 dipole 56 67 0.830
1407 dipole 64 67 0.830
1408 dipole 66 67 -5.500
1409 dipole 67 300 0.000
1410 dipole 26 36 0.000
1411 dipole 27 36 -0.200
1412 dipole 27 41 3.000
1413 dipole 28 41 1.000
1414 dipole 29 29 0.000
1415 dipole 29 36 0.200
1416 dipole 29 42 0.440
1417 dipole 29 49 0.000
1418 dipole 29 50 0.000
1419 dipole 29 51 0.000
1420 dipole 30 36 0.200
1421 dipole 30 49 0.000
1422 dipole 30 50 0.000
1423 dipole 30 300 0.000
1424 dipole 31 36 0.000
1425 dipole 32 36 -0.600
1426 dipole 34 34 0.000
1427 dipole 35 35 0.000
1428 dipole 36 37 1.300
1429 dipole 36 43 0.000
1430 dipole 36 44 0.000
1431 dipole 36 47 0.000
1432 dipole 36 48 0.200
1433 dipole 36 49 0.000
1434 dipole 36 50 0.000
1435 dipole 36 51 0.000
1436 dipole 36 52 0.000
1437 dipole 36 56 0.000
1438 dipole 36 58 0.000
1439 dipole 36 300 0.000
1440 dipole 37 37 0.000
1441 dipole 37 41 -1.500
1442 dipole 37 42 -1.000
1443 dipole 37 49 0.000
1444 dipole 37 50 0.000
1445 dipole 37 300 0.000
1446 dipole 38 38 0.000
1447 dipole 40 40 0.000
1448 dipole 41 42 2.300
1449 dipole 41 44 0.000
1450 dipole 41 49 0.000
1451 dipole 41 50 0.000
1452 dipole 41 64 2.300
1453 dipole 41 66 3.000
1454 dipole 41 300 0.000
1455 dipole 42 47 0.000
1456 dipole 42 49 0.000
1457 dipole 42 50 0.000
1458 dipole 42 300 0.000
1459 dipole 45 300 0.000
1460 dipole 46 48 0.000
1461 dipole 46 300 0.000
1462 dipole 48 49 0.000
1463 dipole 48 50 0.000
1464 dipole 48 300 0.000
1465 dipole 49 300 0.000
1466 dipole 56 56 0.000
1467 dipole 5 57 -0.200
1468 dipole 6 57 0.000
1469 dipole 7 57 0.000
1470 dipole 8 57 0.000
1471 dipole 9 57 0.000
1472 dipole 11 57 1.480
1473 dipole 12 57 1.580
1474 dipole 13 57 1.460
1475 dipole 14 57 1.400
1476 dipole 15 57 0.000
1477 dipole 58 70 0.000
1478 dipole 58 74 0.000
1479 dipole 60 60 0.000
1480 dipole 300 300 0.000
1481 dipole 1 61 0.3
1482 dipole 5 61 -.2
1483
1484 ## BENDING PARAMETERS
1485 ## ANGLE KS TYPE-1 TYPE-2 TYPE-3
1486 ## (-CR2 ) (-CRH-) (-CH2 )
1487
1488 angle 1 1 1 0.450 109.470 109.510 109.500
1489 angle 1 1 2 0.450 109.470 109.510 109.500
1490 angle 1 1 4 0.450 109.470 109.510 109.500
1491 angle 1 1 5 0.360 109.390 109.410 110.000
1492 angle 2 1 2 0.450 109.470 109.510 109.500
1493 angle 2 1 4 0.470 109.470 110.510 110.200
1494 angle 2 1 5 0.360 109.390 109.410 110.000
1495 angle 2 56 5 0.360 109.390 109.410 110.000
1496 angle 4 1 4 0.470 109.470 110.510 110.200
1497 angle 4 1 5 0.360 109.390 109.410 110.000
1498 angle 5 1 5 0.320 109.400 109.000 109.470
1499 angle 1 2 1 0.450 117.200 0.000 0.000
1500 angle 1 2 2 0.550 121.400 122.000 120.000
1501 angle 2 2 56 0.340 121.400 122.000 120.000
1502 angle 1 2 4 0.470 116.600 0.000 0.000
1503 angle 1 2 5 0.360 118.200 0.000 0.000
1504 angle 5 2 56 0.360 118.200 0.000 0.000
1505 angle 2 2 2 0.430 120.000 0.000 0.000
1506 angle 2 2 57 0.430 120.000 0.000 0.000
1507 angle 2 2 5 0.360 120.000 120.500 0.000
1508 angle 5 2 57 0.360 120.000 120.500 0.000
1509 angle 4 2 5 0.300 119.500 0.000 0.000
1510 angle 5 2 5 0.320 119.000 0.000 0.000
1511 angle 1 4 4 0.150 180.000 0.000 0.000
1512 angle 2 4 4 0.160 180.000 0.000 0.000
1513 angle 4 4 5 0.120 180.000 0.000 0.000
1514 angle 1 1 3 0.450 107.800 109.900 110.000
1515 angle 2 1 3 0.470 109.470 110.510 110.200
1516 angle 3 1 3 0.470 109.470 110.510 110.200
1517 angle 3 1 5 0.370 107.900 108.800 109.470
1518 angle 1 2 3 0.380 120.000 0.000 0.000
1519 angle 2 2 3 0.600 117.600 0.000 0.000
1520 angle 3 2 5 0.240 120.000 0.000 0.000
1521 angle 1 3 1 0.400 116.600 0.000 0.000
1522 angle 1 3 2 0.400 115.000 0.000 0.000
1523 angle 1 3 5 0.370 116.400 0.000 0.000
1524 angle 1 3 7 0.460 122.500 0.000 0.000
1525 angle 2 3 2 0.600 115.000 0.000 0.000
1526 angle 2 3 5 0.400 112.000 0.000 0.000
1527 angle 2 3 7 0.500 124.500 0.000 0.000
1528 angle 5 3 7 0.370 120.300 0.000 0.000
1529 angle 1 1 6 0.700 107.500 107.700 107.400
1530 angle 2 1 6 0.700 109.500 0.000 0.000
1531 angle 3 1 6 0.700 109.500 0.000 0.000
1532 angle 5 1 6 0.540 106.700 106.700 106.700
1533 angle 1 2 6 0.500 120.000 0.000 0.000
1534 angle 2 2 6 0.700 124.300 0.000 0.000
1535 angle 5 2 6 0.540 116.400 0.000 0.000
1536 angle 6 1 6 0.560 108.500 0.000 0.000
1537 angle 1 6 1 0.770 106.800 0.000 0.000
1538 angle 1 6 2 0.770 118.000 0.000 0.000
1539 angle 1 6 6 0.620 104.000 0.000 0.000
1540 angle 1 6 20 0.100 105.160 0.000 0.000
1541 angle 1 6 21 0.350 106.900 0.000 0.000
1542 angle 2 6 20 0.100 120.000 0.000 0.000
1543 angle 2 6 28 0.350 108.000 0.000 0.000
1544 angle 6 6 20 0.350 103.260 0.000 0.000
1545 angle 6 6 21 0.350 92.500 0.000 0.000
1546 angle 20 6 20 0.240 131.000 0.000 0.000
1547 angle 20 6 21 0.240 101.010 0.000 0.000
1548 angle 20 6 28 0.240 120.000 0.000 0.000
1549 angle 1 3 6 0.650 107.100 0.000 0.000
1550 angle 5 3 6 0.650 105.900 0.000 0.000
1551 angle 6 3 7 0.800 122.000 0.000 0.000
1552 angle 1 6 3 0.600 116.000 0.000 0.000
1553 angle 3 6 20 0.200 120.000 0.000 0.000
1554 angle 3 6 24 0.300 120.000 0.000 0.000
1555 angle 20 6 24 0.240 120.000 0.000 0.000
1556 angle 1 1 8 0.570 109.470 108.800 109.500
1557 angle 2 1 8 1.045 110.740 0.000 0.000
1558 angle 3 1 8 1.045 110.740 0.000 0.000
1559 angle 5 1 8 0.500 108.800 0.000 0.000
1560 angle 8 1 8 1.045 110.740 0.000 0.000
1561 angle 1 4 10 0.400 180.000 0.000 0.000
1562 angle 1 8 1 0.630 107.700 0.000 0.000
1563 angle 1 8 20 0.500 109.200 0.000 0.000
1564 angle 1 8 23 0.500 109.470 0.000 0.000
1565 angle 20 8 20 0.587 106.820 0.000 0.000
1566 angle 20 8 23 0.500 108.000 0.000 0.000
1567 angle 23 8 23 0.500 104.500 0.000 0.000
1568 angle 1 1 11 0.650 109.500 0.000 0.000
1569 angle 1 1 12 0.560 108.200 0.000 0.000
1570 angle 1 1 13 0.630 108.200 0.000 0.000
1571 angle 1 1 14 0.490 108.900 0.000 0.000
1572 angle 2 1 11 0.650 109.000 0.000 0.000
1573 angle 2 1 12 0.560 109.500 0.000 0.000
1574 angle 3 1 11 0.650 109.200 0.000 0.000
1575 angle 3 1 12 0.560 109.800 0.000 0.000
1576 angle 3 1 13 0.630 109.100 0.000 0.000
1577 angle 3 1 14 0.490 108.900 0.000 0.000
1578 angle 5 1 11 0.490 109.500 0.000 0.000
1579 angle 5 1 12 0.530 106.900 0.000 0.000
1580 angle 5 1 13 0.440 106.500 0.000 0.000
1581 angle 5 1 14 0.540 106.400 0.000 0.000
1582 angle 11 1 11 1.070 109.100 0.000 0.000
1583 angle 11 1 12 1.075 110.400 0.000 0.000
1584 angle 11 1 13 1.024 109.400 0.000 0.000
1585 angle 12 1 12 1.080 111.700 0.000 0.000
1586 angle 12 1 13 1.030 110.700 0.000 0.000
1587 angle 13 1 13 0.980 109.700 0.000 0.000
1588 angle 6 1 12 0.560 108.500 0.000 0.000
1589 angle 1 1 15 0.550 109.000 107.000 106.500
1590 angle 2 1 15 0.420 107.800 107.800 109.500
1591 angle 3 1 15 0.420 107.800 0.000 0.000
1592 angle 5 1 15 0.360 112.000 112.000 109.300
1593 angle 15 1 15 0.420 116.200 0.000 0.000
1594 angle 1 15 1 0.720 96.300 0.000 0.000
1595 angle 1 15 5 0.480 96.000 0.000 0.000
1596 angle 1 15 15 1.168 102.900 0.000 0.000
1597 angle 1 15 21 0.720 97.700 0.000 0.000
1598 angle 5 15 15 0.400 91.200 0.000 0.000
1599 angle 1 15 2 0.600 94.000 0.000 0.000
1600 angle 1 15 3 0.450 94.000 0.000 0.000
1601 angle 2 15 2 0.680 98.500 0.000 0.000
1602 angle 2 15 3 0.200 98.000 0.000 0.000
1603 angle 1 1 16 0.420 107.800 0.000 0.000
1604 angle 2 1 16 0.420 107.800 0.000 0.000
1605 angle 3 1 16 0.420 107.800 0.000 0.000
1606 angle 5 1 16 0.300 108.200 0.000 0.000
1607 angle 1 16 1 0.500 94.300 0.000 0.000
1608 angle 1 16 5 0.400 94.000 0.000 0.000
1609 angle 2 15 5 0.400 94.000 0.000 0.000
1610 angle 2 15 9 0.200 105.000 0.000 0.000
1611 angle 2 15 15 1.500 102.000 0.000 0.000
1612 angle 3 15 3 0.450 100.000 0.000 0.000
1613 angle 3 15 9 0.450 110.000 0.000 0.000
1614 angle 3 15 15 0.450 102.900 0.000 0.000
1615 angle 9 15 9 0.450 110.000 0.000 0.000
1616 angle 15 15 15 1.168 103.000 0.000 0.000
1617 angle 1 17 1 0.450 93.000 0.000 0.000
1618 angle 1 17 2 0.450 96.000 0.000 0.000
1619 angle 1 17 3 0.450 96.000 0.000 0.000
1620 angle 1 18 1 0.450 103.300 0.000 0.000
1621 angle 1 18 2 0.450 112.600 0.000 0.000
1622 angle 1 18 3 0.450 112.600 0.000 0.000
1623 angle 1 18 6 0.450 109.000 0.000 0.000
1624 angle 1 18 7 0.450 108.000 0.000 0.000
1625 angle 2 18 6 0.450 109.000 0.000 0.000
1626 angle 2 18 7 0.450 109.470 0.000 0.000
1627 angle 2 18 9 0.450 107.100 0.000 0.000
1628 angle 3 18 7 0.450 108.000 0.000 0.000
1629 angle 6 18 6 0.450 117.000 0.000 0.000
1630 angle 6 18 7 0.450 117.000 0.000 0.000
1631 angle 7 18 7 0.450 117.000 0.000 0.000
1632 angle 7 18 9 0.450 108.100 0.000 0.000
1633 angle 1 1 19 0.400 108.800 0.000 0.000
1634 angle 2 1 19 0.500 109.500 110.500 110.500
1635 angle 5 1 19 0.320 109.500 110.800 107.000
1636 angle 19 1 19 0.400 115.000 115.000 112.700
1637 angle 2 2 19 0.400 122.500 120.500 120.500
1638 angle 5 2 19 0.400 120.000 0.000 0.000
1639 angle 1 19 1 0.480 110.800 110.400 108.500
1640 angle 1 19 2 0.400 110.200 0.000 0.000
1641 angle 1 19 5 0.460 109.300 107.000 110.200
1642 angle 2 19 5 0.240 108.500 0.000 0.000
1643 angle 5 19 5 0.380 105.000 108.700 0.000
1644 angle 1 1 22 0.450 112.400 112.400 112.400
1645 angle 5 1 22 0.360 109.410 109.410 109.410
1646 angle 22 1 22 0.450 109.000 109.000 112.000
1647 angle 1 22 1 0.450 120.000 0.000 0.000
1648 angle 1 22 5 0.360 123.500 0.000 0.000
1649 angle 1 22 22 0.600 118.200 0.000 0.000
1650 angle 5 22 5 0.320 120.600 0.000 0.000
1651 angle 5 22 22 0.360 124.500 119.700 0.000
1652 angle 22 22 22 0.450 123.000 126.700 0.000
1653 angle 5 22 6 0.400 120.000 0.000 0.000
1654 angle 1 22 6 0.560 115.000 0.000 0.000
1655 angle 20 6 22 0.400 110.000 0.000 0.000
1656 angle 8 2 9 0.550 121.000 0.000 0.000
1657 angle 5 2 8 0.360 118.200 0.000 0.000
1658 angle 5 2 9 0.360 120.000 0.000 0.000
1659 angle 2 8 2 0.450 109.000 0.000 0.000
1660 angle 2 8 23 0.360 120.000 0.000 0.000
1661 angle 2 2 8 0.550 121.400 0.000 0.000
1662 angle 2 2 9 0.430 120.000 0.000 0.000
1663 angle 2 9 2 0.430 120.000 0.000 0.000
1664 angle 1 3 9 1.400 116.600 0.000 0.000
1665 angle 7 3 8 1.250 122.900 0.000 0.000
1666 angle 1 9 1 0.630 120.000 0.000 0.000
1667 angle 23 9 23 0.450 118.000 0.000 0.000
1668 angle 5 3 9 0.400 116.000 0.000 0.000
1669 angle 2 2 9 1.250 122.900 0.000 0.000
1670 angle 1 2 9 1.400 116.600 0.000 0.000
1671 angle 8 1 9 1.050 109.000 0.000 0.000
1672 angle 1 9 3 0.600 120.000 0.000 0.000
1673 angle 1 9 23 0.600 120.000 0.000 0.000
1674 angle 7 3 9 0.450 122.000 0.000 0.000
1675 angle 5 1 9 0.500 109.000 0.000 0.000
1676 angle 1 9 2 0.600 120.000 0.000 0.000
1677 angle 2 3 6 0.500 113.000 0.000 0.000
1678 angle 2 6 2 0.500 105.000 0.000 0.000
1679 angle 1 15 20 0.350 105.160 0.000 0.000
1680 angle 20 15 20 0.240 131.000 0.000 0.000
1681 angle 1 19 19 0.750 110.000 0.000 0.000
1682 angle 5 19 19 0.378 111.000 0.000 0.000
1683 angle 19 19 19 0.350 111.300 110.800 110.000
1684 angle 11 22 11 0.450 112.200 0.000 0.000
1685 angle 2 2 22 0.550 121.000 0.000 0.000
1686 angle 5 2 22 0.360 118.200 0.000 0.000
1687 angle 2 22 2 0.450 122.500 0.000 0.000
1688 angle 2 22 5 0.360 123.500 0.000 0.000
1689 angle 2 22 22 0.350 118.200 0.000 0.000
1690 angle 7 3 22 0.460 122.500 0.000 0.000
1691 angle 3 22 5 0.360 123.500 123.500 123.500
1692 angle 22 6 22 0.360 110.000 0.000 0.000
1693 angle 22 8 22 0.360 110.000 0.000 0.000
1694 angle 5 67 5 0.440 120.000 0.000 0.000
1695 angle 1 67 5 0.490 120.000 0.000 0.000
1696 angle 5 1 67 0.350 111.000 0.000 0.000
1697 angle 1 67 1 0.580 120.000 0.000 0.000
1698 angle 1 1 67 0.400 111.500 0.000 0.000
1699 angle 2 67 2 0.480 120.000 0.000 0.000
1700 angle 1 67 2 0.480 120.000 0.000 0.000
1701 angle 2 2 67 0.380 120.000 0.000 0.000
1702 angle 5 25 5 0.440 93.400 0.000 0.000
1703 angle 1 25 5 0.490 95.000 0.000 0.000
1704 angle 5 1 25 0.350 111.000 0.000 0.000
1705 angle 1 25 1 0.580 95.800 0.000 0.000
1706 angle 1 1 25 0.400 111.500 0.000 0.000
1707 angle 2 25 2 0.480 93.200 0.000 0.000
1708 angle 1 25 2 0.480 92.500 0.000 0.000
1709 angle 2 2 25 0.380 120.000 0.000 0.000
1710 angle 1 29 1 0.440 120.000 0.000 0.000
1711 angle 1 29 5 0.360 120.000 0.000 0.000
1712 angle 5 29 5 0.360 120.000 0.000 0.000
1713 angle 11 1 15 0.750 112.000 0.000 0.000
1714 angle 14 1 14 0.750 113.000 0.000 0.000
1715 angle 15 1 17 0.720 113.700 0.000 0.000
1716 angle 17 1 17 0.750 113.700 0.000 0.000
1717 angle 11 2 11 0.450 109.100 0.000 0.000
1718 angle 5 2 11 0.450 120.000 0.000 0.000
1719 angle 8 3 17 0.750 112.000 0.000 0.000
1720 angle 1 2 11 0.450 115.800 0.000 0.000
1721 angle 1 2 12 0.450 114.000 0.000 0.000
1722 angle 2 2 17 0.450 116.000 0.000 0.000
1723 angle 2 3 17 0.450 109.500 0.000 0.000
1724 angle 1 8 25 0.800 121.000 0.000 0.000
1725 angle 22 8 25 0.800 121.000 0.000 0.000
1726 angle 1 25 6 0.800 106.000 0.000 0.000
1727 angle 1 25 7 0.800 112.300 0.000 0.000
1728 angle 1 25 8 0.800 106.000 0.000 0.000
1729 angle 6 25 7 0.800 111.000 0.000 0.000
1730 angle 6 25 8 0.800 111.000 0.000 0.000
1731 angle 7 25 8 0.800 113.500 0.000 0.000
1732 angle 1 8 67 0.800 121.000 0.000 0.000
1733 angle 22 8 67 0.800 121.000 0.000 0.000
1734 angle 1 67 6 0.800 106.000 0.000 0.000
1735 angle 1 67 7 0.800 112.300 0.000 0.000
1736 angle 1 67 8 0.800 106.000 0.000 0.000
1737 angle 6 67 7 0.800 111.000 0.000 0.000
1738 angle 6 67 8 0.800 111.000 0.000 0.000
1739 angle 7 67 8 0.800 113.500 0.000 0.000
1740 angle 1 3 22 0.400 116.000 0.000 0.000
1741 angle 3 22 22 0.400 118.000 0.000 0.000
1742 angle 1 22 2 0.400 115.000 0.000 0.000
1743 angle 4 46 20 0.400 180.000 0.000 0.000
1744 angle 7 48 300 0.400 150.000 0.000 0.000
1745 angle 20 48 300 0.400 60.000 0.000 0.000
1746 angle 300 3 300 0.300 70.000 0.000 0.000
1747 angle 7 3 300 0.300 145.000 0.000 0.000
1748 angle 300 45 300 0.000 180.000 0.000 0.000
1749 angle 300 12 300 0.200 85.000 0.000 0.000
1750 angle 7 41 300 0.100 180.000 0.000 0.000
1751 angle 37 41 300 0.100 180.000 0.000 0.000
1752 angle 41 41 300 0.100 180.000 0.000 0.000
1753 angle 15 1 34 0.450 116.200 0.000 0.000
1754 angle 2 17 2 0.450 99.700 0.000 0.000
1755 angle 2 17 7 0.450 107.600 0.000 0.000
1756 angle 3 2 17 0.450 125.400 0.000 0.000
1757 angle 3 1 34 0.550 105.000 0.000 0.000
1758 angle 1 1 34 0.750 104.500 0.000 0.000
1759 angle 5 1 34 0.360 112.000 0.000 0.000
1760 angle 1 15 34 1.168 102.900 0.000 0.000
1761 angle 1 34 34 1.168 101.000 0.000 0.000
1762 angle 2 34 34 1.168 101.000 0.000 0.000
1763 angle 1 34 1 0.850 96.500 0.000 0.000
1764 angle 1 34 2 0.850 94.500 0.000 0.000
1765 angle 2 34 2 0.850 103.200 0.000 0.000
1766 angle 5 34 8 0.550 92.360 0.000 0.000
1767 angle 15 34 15 0.720 108.500 0.000 0.000
1768 angle 2 4 2 0.300 180.000 0.000 0.000
1769 angle 2 4 7 0.300 180.000 0.000 0.000
1770 angle 19 6 19 0.150 146.000 0.000 0.000
1771 angle 4 4 36 0.120 180.000 0.000 0.000
1772 angle 20 46 300 0.100 105.000 0.000 0.000
1773 angle 18 8 20 0.200 97.000 0.000 0.000
1774 angle 6 3 38 0.800 123.600 0.000 0.000
1775 angle 1 3 38 0.460 127.600 0.000 0.000
1776 angle 21 6 21 0.500 104.500 0.000 0.000
1777 angle 1 41 66 0.450 117.000 0.000 0.000
1778 angle 7 41 42 0.300 120.000 0.000 0.000
1779 angle 66 41 66 0.600 128.500 0.000 0.000
1780 angle 4 41 42 0.300 180.000 0.000 0.000
1781 angle 5 1 41 0.450 105.000 0.000 0.000
1782 angle 20 7 41 0.300 120.000 0.000 0.000
1783 angle 20 42 41 0.300 120.000 0.000 0.000
1784 angle 60 60 60 0.050 80.000 0.000 0.000
1785 angle 5 2 12 0.450 112.600 0.000 0.000
1786 angle 5 2 13 0.460 112.100 0.000 0.000
1787 angle 20 37 37 0.200 125.000 0.000 0.000
1788 angle 5 56 56 0.360 109.390 109.410 110.000
1789 angle 5 56 5 0.320 109.400 109.000 109.470
1790 angle 1 1 37 0.500 110.740 0.000 0.000
1791 angle 1 2 37 0.550 115.100 121.300 0.000
1792 angle 2 37 23 0.550 110.000 0.000 0.000
1793 angle 5 2 37 0.660 119.500 121.500 122.000
1794 angle 1 37 2 0.550 111.000 0.000 0.000
1795 angle 2 37 20 0.550 122.500 0.000 0.000
1796 angle 2 2 37 0.690 120.400 0.000 0.000
1797 angle 2 37 2 0.570 115.000 0.000 0.000
1798 angle 23 37 37 0.800 106.400 0.000 0.000
1799 angle 2 35 35 0.200 98.000 0.000 0.000
1800 angle 3 35 35 0.200 94.000 0.000 0.000
1801 // Alum
1802 angle 1 44 1 0.4 120.0 0.000 0.000
1803 angle 1 44 2 0.4 120.0 0.000 0.000
1804 angle 1 44 4 0.4 120.0 0.000 0.000
1805 angle 2 44 5 0.4 120.0 0.000 0.000
1806 angle 11 44 11 0.4 120.0 0.000 0.000
1807 angle 12 44 12 0.4 120.0 0.000 0.000
1808 angle 13 44 13 0.4 120.0 0.000 0.000
1809 angle 14 44 14 0.4 120.0 0.000 0.000
1810 // Tin
1811 angle 1 32 12 0.4 98.0 0.000 0.000
1812 // Aluminum tetracoordinate
1813 angle 5 58 5 0.4 128.5 0.000 0.000
1814 angle 5 58 70 0.4 109.0 0.000 0.000
1815 angle 70 58 70 0.4 82.0 0.000 0.000
1816 angle 58 70 58 0.4 99.0 0.000 0.000
1817
1818 angle 2 57 57 0.430 120.000 0.000 0.000
1819 angle 5 57 57 0.360 118.200 0.000 0.000
1820 angle 2 57 56 0.130 120.000 0.000 0.000
1821 angle 56 57 5 0.360 118.200 0.000 0.000
1822 angle 56 57 57 0.340 121.400 122.000 120.000
1823 angle 5 57 56 0.360 118.200 0.000 0.000
1824 angle 12 58 12 0.4 128.5 0.000 0.000
1825 angle 12 58 74 0.4 109.0 0.000 0.000
1826 angle 74 58 74 0.4 82.0 0.000 0.000
1827 angle 58 74 58 0.4 99.0 0.000 0.000
1828 angle 23 8 26 0.4 120.0 0.000 0.000
1829 angle 1 8 26 0.4 120.0 0.000 0.000
1830 /
1831 angle 1 15 45 0.752 94.78 0.0000 0.000
1832 angle 15 45 49 0.197 179.89 0.0000 0.000
1833 angle 7 12 7 1. 109. 0 //metals
1834 angle 7 12 42 1. 109. 0
1835 angle 2 37 300 .5 120. 0
1836 angle 2 38 300 .5 120. 0
1837 angle 3 38 300 .5 85. 0
1838 angle 20 46 62 .4 180. 0
1839 angle 20 46 63 .4 180. 0
1840 angle 46 63 300 .50 180. 0
1841
1842
1843 4 MEMBERED RING
1844
1845 angle4 56 56 56 0.340 109.470 109.510 109.500
1846 angle4 2 56 56 0.360 109.470 109.510 109.500
1847 angle4 3 56 56 0.340 105.800 107.900 109.000
1848 angle4 6 56 56 0.530 107.400 0.000 0.000
1849 angle4 8 56 56 0.320 108.800 0.000 0.000
1850 angle4 15 56 56 0.500 106.500 106.500 105.800
1851 angle4 22 56 56 0.340 112.000 112.300 112.300
1852 angle4 57 56 57 0.340 109.470 109.510 109.500
1853 angle4 56 2 56 0.220 117.200 0.000 0.000
1854 angle4 57 57 57 0.340 120.000 0.000 0.000
1855 angle4 56 3 56 0.300 116.600 0.000 0.000
1856 angle4 6 3 56 0.480 90.000 0.000 0.000
1857 angle4 56 6 56 0.580 106.800 0.000 0.000
1858 angle4 3 6 56 0.450 90.000 0.000 0.000
1859 angle4 56 6 20 0.100 105.160 0.000 0.000
1860 angle4 56 8 56 0.470 107.700 0.000 0.000
1861 angle4 56 15 56 0.650 96.500 0.000 0.000
1862 angle4 19 56 56 0.300 94.500 0.000 0.000
1863 angle4 56 19 56 0.450 90.500 0.000 110.900
1864 angle4 22 22 56 0.340 119.000 119.300 0.000
1865 angle4 22 22 22 0.340 112.500 103.000 0.000
1866 angle4 9 3 56 0.480 116.600 0.000 0.000
1867 angle4 9 57 56 0.340 120.000 0.000 0.000
1868 angle4 6 57 56 0.340 120.000 0.000 0.000
1869 angle4 2 57 6 0.340 120.000 0.000 0.000
1870 angle4 9 57 57 0.340 120.000 0.000 0.000
1871 angle4 3 6 56 0.450 90.000 0.000 0.000
1872 angle4 3 9 56 0.400 120.000 0.000 0.000
1873 angle4 56 6 57 0.450 120.000 0.000 0.000
1874 angle4 56 9 57 0.400 120.000 0.000 0.000
1875 angle4 56 57 57 0.340 121.400 122.000 120.000
1876 angle4 56 57 56 0.220 117.400 117.000 117.000
1877 angle4 3 7 300 0. 1. 0
1878 angle4 2 37 300 .5 85. 0
1879 angle4 3 38 300 .5 60. 0
1880
1881 ## 3 MEMBERED RING
1882
1883 angle3 22 22 22 0.450 60.000 60.000 60.000
1884 angle3 6 22 22 0.560 59.300 59.300 59.300
1885 angle3 22 6 22 0.620 61.400 61.400 61.400
1886 angle3 8 22 22 0.450 60.000 60.000 60.000
1887 angle3 22 8 22 0.450 60.000 60.000 60.000
1888 angle3 2 22 22 0.450 60.000 60.000 60.000
1889 angle3 22 2 22 0.450 60.000 60.000 60.000
1890 angle3 3 22 22 0.450 60.000 60.000 60.000
1891 angle3 22 3 22 0.450 60.000 60.000 60.000
1892 angle3 22 61 300 .25 120. 0 //metals
1893 angle3 300 61 300 .25 120. 0
1894 angle3 3 38 300 .5 120. 0
1895 angle3 2 37 300 .5 60. 0
1896 angle3 0 26 0 0. 1. 0
1897 angle3 300 5 300 0. 1. 0
1898
1899
1900 ## generalized angle parameters
1901 ##
1902 angle 5 2 0 0.600 120.000 0.000 0.000
1903 angle 2 6 0 0.300 120.000 0.000 0.000
1904 angle 3 6 0 0.300 120.000 0.000 0.000
1905 angle 2 9 0 0.600 120.000 0.000 0.000
1906 angle 3 9 0 0.400 120.000 0.000 0.000
1907 angle 0 1 30 0.450 109.500 0.000 0.000
1908 angle 0 1 29 0.400 109.500 0.000 0.000
1909 angle 0 1 45 0.400 109.500 0.000 0.000
1910 angle 0 15 300 0.200 120.000 0.000 0.000
1911 angle 0 16 20 0.200 125.000 0.000 0.000
1912 angle 0 16 300 0.200 120.000 0.000 0.000
1913 angle 0 25 20 0.200 123.000 0.000 0.000
1914 angle 0 25 300 0.150 135.000 0.000 0.000
1915 angle 0 67 20 0.200 120.000 0.000 0.000
1916 angle 0 67 300 0.150 135.000 0.000 0.000
1917 angle 0 37 37 0.400 112.000 0.000 0.000
1918 angle 0 46 300 0.100 135.000 0.000 0.000
1919 angle 0 46 0 0.400 109.000 0.000 0.000
1920 angle 7 48 0 0.400 120.000 0.000 0.000
1921 angle 0 4 46 0.250 180.000 0.000 0.000
1922 angle 0 1 36 0.360 109.000 0.000 0.000
1923 angle 0 2 36 0.360 119.000 0.000 0.000
1924 angle 0 3 7 0.400 122.000 0.000 0.000
1925 angle 0 3 36 0.370 116.000 0.000 0.000
1926 angle 0 17 20 0.200 115.000 0.000 0.000
1927 angle 0 41 7 0.300 120.000 0.000 0.000
1928 angle 0 41 9 0.300 120.000 0.000 0.000
1929 angle 0 41 37 0.300 120.000 0.000 0.000
1930 angle 0 41 42 0.100 115.000 0.000 0.000
1931 angle 0 20 37 0.350 109.000 0.000 0.000
1932 angle 0 42 20 0.350 109.000 0.000 0.000
1933 angle 0 10 20 0.150 180.000 0.000 0.000
1934 angle 0 15 20 0.350 105.000 0.000 0.000
1935 angle 0 41 2 0.100 120.000 0.000 0.000
1936 angle 0 41 4 0.450 109.000 0.000 0.000
1937 /
1938 angle 0 4 33 .4 180. 0 //metals
1939 angle 0 10 6 1. 120. 0
1940 angle 0 34 300 .15 180. 0
1941 angle 0 62 300 .15 180. 0
1942 /
1943 angle 0 1 0 0.450 110.000 0.000 0.000
1944 angle 0 2 0 0.450 120.000 0.000 0.000
1945 angle 0 3 0 0.450 115.000 0.000 0.000
1946 angle 0 4 0 0.150 180.000 0.000 0.000
1947 angle 0 6 0 0.500 109.000 0.000 0.000
1948 angle 0 7 0 0.500 120.000 0.000 0.000
1949 angle 0 8 0 0.630 108.000 0.000 0.000
1950 angle 0 9 0 0.600 120.000 0.000 0.000
1951 angle 0 15 0 0.200 109.000 0.000 0.000
1952 angle 0 16 0 0.400 94.000 0.000 0.000
1953 angle 0 17 0 0.450 107.000 0.000 0.000
1954 angle 0 18 0 0.450 109.000 0.000 0.000
1955 angle 0 19 0 0.450 109.470 0.000 0.000
1956 angle 0 22 0 0.450 120.000 0.000 0.000
1957 angle 0 25 0 0.400 93.000 0.000 0.000
1958 angle 0 26 0 0.330 120.000 0.000 0.000
1959 angle 0 27 0 0.400 109.000 0.000 0.000
1960 angle 0 29 0 0.440 120.000 0.000 0.000
1961 angle 0 30 0 0.450 120.000 0.000 0.000
1962 angle 0 32 0 0.450 109.500 0.000 0.000
1963 angle 0 37 0 0.450 120.000 0.000 0.000
1964 angle 0 38 0 0.200 120.000 0.000 0.000
1965 angle 0 41 0 0.450 115.000 0.000 0.000
1966 angle 0 43 0 0.450 109.510 0.000 0.000
1967 angle 0 45 0 0.000 180.000 0.000 0.000
1968 angle 0 47 0 0.000 180.000 0.000 0.000
1969 angle 0 48 0 0.100 109.500 0.000 0.000
1970 angle 0 56 0 0.340 109.500 0.000 0.000
1971 angle 0 57 0 0.450 120.000 0.000 0.000
1972 angle 0 66 0 0.500 120.000 0.000 0.000
1973 angle 0 67 0 0.400 93.000 0.000 0.000
1974 angle 0 68 0 0.200 180.000 0.000 0.000
1975 angle 0 300 0 0.000 180.000 0.000 0.000
1976 /
1977 angle 0 26 0 0. 1.0 0 //metals
1978 angle 0 32 0 .5 115. 0
1979 angle 0 34 0 .5 109. 0
1980 angle 0 61 0 .45 120. 0
1981 // default user defined generalized angles edit these
1982 angle 0 100 0 0.450 109.510 0.000 0.000
1983 angle 0 101 0 0.450 109.510 0.000 0.000
1984 angle 0 102 0 0.450 109.510 0.000 0.000
1985 angle 0 103 0 0.450 109.510 0.000 0.000
1986
1987 angle4 0 70 300 0.1 90. 90. 90. //jjg agostic
1988 angle4 0 2 0 0.220 120.000 0.000 0.000
1989 angle4 0 3 0 0.300 116.000 0.000 0.000
1990 angle4 0 6 0 0.500 109.000 0.000 0.000
1991 angle4 0 8 0 0.470 108.000 0.000 0.000
1992 angle4 0 9 0 0.470 120.000 0.000 0.000
1993 angle4 0 12 0 0.300 109.000 0.000 0.000
1994 angle4 0 15 0 0.600 97.000 0.000 0.000
1995 angle4 0 16 0 0.500 95.000 0.000 0.000
1996 angle4 0 19 0 0.460 109.500 0.000 0.000
1997 angle4 0 22 0 0.300 118.000 0.000 0.000
1998 angle4 0 25 0 0.500 94.000 0.000 0.000
1999 angle4 0 29 0 0.340 120.000 0.000 0.000
2000 angle4 0 30 0 0.340 120.000 0.000 0.000
2001 angle4 0 41 0 0.450 109.000 0.000 0.000
2002 angle4 0 43 0 0.450 109.510 0.000 0.000
2003 angle4 0 45 0 0.100 90.000 0.000 0.000
2004 angle4 0 47 0 0.000 90.000 0.000 0.000
2005 angle4 0 48 0 0.450 120.000 0.000 0.000
2006 angle4 0 56 0 0.340 109.500 0.000 0.000
2007 angle4 0 57 0 0.220 120.000 0.000 0.000
2008 angle4 0 300 0 0.000 90.000 0.000 0.000
2009 /
2010 angle4 0 26 0 0. 1. 0 //metals
2011
2012 angle3 0 3 300 0.300 75.000 75.000 75.000
2013 angle3 0 70 300 0.05 80. 0. 0. //jjg agostic
2014 angle3 0 1 0 0.450 60.000 60.000 60.000
2015 angle3 0 2 0 0.450 60.000 60.000 60.000
2016 angle3 0 3 0 0.450 60.000 60.000 60.000
2017 angle3 0 6 0 0.450 60.000 60.000 60.000
2018 angle3 0 8 0 0.450 60.000 60.000 60.000
2019 angle3 0 9 0 0.450 60.000 60.000 60.000
2020 angle3 0 12 0 0.300 75.000 75.000 75.000
2021 angle3 0 15 0 0.100 60.000 60.000 60.000
2022 angle3 0 19 0 0.450 60.000 60.000 60.000
2023 angle3 0 22 0 0.450 60.000 60.000 60.000
2024 angle3 0 29 0 0.450 60.000 60.000 60.000
2025 angle3 0 30 0 0.450 60.000 60.000 60.000
2026 angle3 0 37 0 0.450 60.000 60.000 60.000
2027 angle3 0 41 0 0.450 60.000 60.000 60.000
2028 angle3 0 45 0 0.010 60.000 60.000 60.000
2029 angle3 0 46 0 0.010 60.000 60.000 60.000
2030 angle3 0 48 0 0.450 60.000 60.000 60.000
2031 angle3 0 300 0 0.010 60.000 60.000 60.000
2032
2033
2034
2035
2036 ## TORSIONAL PARAMETERS
2037 ## ANGLE V1 V2 V3
2038
2039 torsion 1 1 1 1 0.200 +1 0.270 -2 0.093 +3
2040 torsion 1 1 1 2 0.170 +1 0.270 -2 0.093 +3
2041 torsion 1 1 1 3 0.050 +1 0.370 -2 0.000 +3
2042 torsion 1 1 1 4 0.200 +1 -0.260 -2 0.093 +3
2043 torsion 1 1 1 5 0.000 +1 0.000 -2 0.267 +3
2044 torsion 1 1 1 6 0.100 +1 0.100 -2 0.180 +3
2045 torsion 1 1 1 8 0.100 +1 0.400 -2 0.500 +3
2046 torsion 1 1 1 11 0.000 +1 -0.086 -2 0.930 +3
2047 torsion 1 1 1 12 0.000 +1 -0.250 -2 0.550 +3
2048 torsion 1 1 1 13 0.000 +1 -0.410 -2 1.060 +3
2049 torsion 1 1 1 14 0.000 +1 -0.500 -2 0.267 +3
2050 torsion 1 1 1 15 0.140 +1 0.000 -2 0.000 +3
2051 torsion 1 1 1 16 0.000 +1 0.000 -2 0.483 +3
2052 torsion 1 1 1 17 0.000 +1 0.000 -2 0.000 +3
2053 torsion 1 1 1 18 1.000 +1 0.000 -2 0.500 +3 // mm3 based
2054 torsion 1 1 1 19 0.000 +1 0.000 -2 0.500 +3
2055 torsion 1 1 1 22 0.200 +1 -0.200 -2 0.600 +3
2056 torsion 1 1 1 25 0.000 +1 0.000 -2 0.400 +3
2057 torsion 1 1 1 29 0.170 +1 0.270 -2 0.093 +3
2058 torsion 1 1 1 30 0.170 +1 0.270 -2 0.093 +3
2059 torsion 1 1 1 34 0.140 +1 0.000 -2 0.000 +3
2060 torsion 1 1 1 36 0.000 +1 0.000 -2 0.267 +3
2061 torsion 2 1 1 2 3.100 +1 0.270 -2 0.093 +3
2062 torsion 2 1 1 3 0.000 +1 0.000 -2 0.180 +3
2063 torsion 2 1 1 4 0.000 +1 0.000 -2 0.093 +3
2064 torsion 2 1 1 5 0.000 +1 0.000 -2 0.500 +3
2065 torsion 2 1 1 6 0.000 +1 0.000 -2 0.180 +3
2066 torsion 2 1 1 8 0.000 +1 0.000 -2 0.180 +3
2067 torsion 2 1 1 15 0.000 +1 0.000 -2 0.483 +3
2068 torsion 2 1 1 16 0.000 +1 0.000 -2 0.483 +3
2069 torsion 2 1 1 19 0.000 +1 0.000 -2 0.167 +3
2070 torsion 2 1 1 22 0.170 +1 0.270 -2 0.093 +3
2071 torsion 2 1 1 36 0.000 +1 0.000 -2 0.500 +3
2072 torsion 3 1 1 3 0.000 +1 0.000 -2 0.180 +3
2073 torsion 3 1 1 5 0.000 +1 0.000 -2 0.180 +3
2074 torsion 3 1 1 6 0.000 +1 0.000 -2 0.180 +3
2075 torsion 3 1 1 8 0.000 +1 0.400 -2 0.500 +3
2076 torsion 3 1 1 15 0.000 +1 0.000 -2 0.483 +3
2077 torsion 3 1 1 16 0.000 +1 0.000 -2 0.483 +3
2078 torsion 3 1 1 22 0.200 +1 0.200 -2 0.000 +3
2079 torsion 4 1 1 4 0.000 +1 0.000 -2 0.093 +3
2080 torsion 4 1 1 5 0.000 +1 0.000 -2 0.400 +3
2081 torsion 4 1 1 6 0.000 +1 -0.400 -2 0.180 +3
2082 torsion 5 1 1 5 0.000 +1 0.000 -2 0.237 +3
2083 torsion 5 1 1 6 0.000 +1 0.000 -2 0.180 +3
2084 torsion 5 1 1 8 -0.150 +1 0.000 -2 0.150 +3
2085 torsion 5 1 1 9 0.000 +1 0.000 -2 0.500 +3
2086 torsion 5 1 1 11 0.000 +1 0.000 -2 0.351 +3
2087 torsion 5 1 1 12 0.000 +1 0.000 -2 0.406 +3
2088 torsion 5 1 1 13 0.000 +1 0.000 -2 0.385 +3
2089 torsion 5 1 1 14 0.000 +1 0.000 -2 0.267 +3
2090 torsion 5 1 1 15 0.000 +1 0.000 -2 0.330 +3
2091 torsion 5 1 1 16 0.000 +1 0.000 -2 0.483 +3
2092 torsion 5 1 1 17 0.000 +1 0.000 -2 0.000 +3
2093 torsion 5 1 1 19 0.000 +1 0.000 -2 0.100 +3
2094 torsion 5 1 1 22 0.000 +1 0.000 -2 0.167 +3
2095 torsion 5 1 1 25 0.000 +1 0.000 -2 0.330 +3
2096 torsion 5 1 1 29 0.000 +1 0.000 -2 0.100 +3
2097 torsion 5 1 1 30 0.000 +1 0.000 -2 0.100 +3
2098 torsion 5 1 1 34 0.000 +1 0.000 -2 0.330 +3
2099 torsion 5 1 1 36 0.000 +1 0.000 -2 0.237 +3
2100 torsion 5 1 1 56 0.0000 +1 0.0000 -2 0.2800 +3
2101 torsion 6 1 1 6 0.000 +1 -0.600 -2 0.300 +3
2102 torsion 6 1 1 8 0.000 +1 -0.800 -2 0.530 +3
2103 torsion 6 1 1 11 0.000 +1 -1.400 -2 0.180 +3
2104 torsion 6 1 1 12 0.000 +1 0.200 -2 0.180 +3
2105 torsion 6 1 1 13 0.000 +1 0.000 -2 0.000 +3
2106 torsion 6 1 1 14 0.000 +1 0.000 -2 0.000 +3
2107 torsion 6 1 1 15 -0.800 +1 0.900 -2 -0.300 +3
2108 torsion 8 1 1 3 0.000 +1 0.000 -2 0.460 +3
2109 torsion 8 1 1 8 -0.400 +1 -1.100 -2 1.200 +3
2110 torsion 9 1 1 15 0.000 +1 0.000 -2 0.480 +3
2111 torsion 11 1 1 11 0.190 +1 -1.550 -2 -0.680 +3
2112 torsion 11 1 1 12 0.000 +1 0.000 -2 0.253 +3
2113 torsion 11 1 1 13 0.000 +1 0.000 -2 0.253 +3
2114 torsion 12 1 1 12 -0.240 +1 0.620 -2 0.540 +3
2115 torsion 12 1 1 13 0.000 +1 0.000 -2 0.267 +3
2116 torsion 13 1 1 13 0.000 +1 0.000 -2 0.000 +3
2117 torsion 15 1 1 15 -0.800 +1 0.900 -2 -0.300 +3
2118 torsion 15 1 1 17 0.000 +1 0.000 -2 0.000 +3
2119 torsion 17 1 1 17 0.000 +1 0.000 -2 0.000 +3
2120 torsion 19 1 1 19 0.000 +1 0.000 -2 0.167 +3
2121 torsion 22 1 1 22 0.200 +1 0.270 -2 0.093 +3
2122 torsion 29 1 1 29 2.100 +1 0.270 -2 0.093 +3
2123 torsion 34 1 1 34 0.000 +1 0.000 -2 1.450 +3
2124 torsion 36 1 1 36 0.000 +1 0.000 -2 0.237 +3
2125 torsion 1 1 2 1 0.400 +1 0.030 -2 0.500 +3
2126 torsion 1 1 2 2 -0.440 +1 0.240 -2 0.060 +3
2127 torsion 1 1 2 3 0.000 +1 0.000 -2 0.457 +3
2128 torsion 1 1 2 5 0.000 +1 0.000 -2 0.010 +3
2129 torsion 1 1 2 6 0.000 +1 0.000 -2 0.000 +3
2130 torsion 1 1 2 9 0.000 +1 0.000 -2 -0.460 +3
2131 torsion 1 1 2 19 0.000 +1 0.000 -2 0.350 +3
2132 torsion 1 1 2 37 -0.200 +1 0.900 -2 -0.080 +3
2133 torsion 2 1 2 1 0.000 +1 0.000 -2 0.300 +3
2134 torsion 2 1 2 2 0.100 +1 0.000 -2 0.500 +3
2135 torsion 2 1 2 3 0.000 +1 0.000 -2 0.400 +3
2136 torsion 2 1 2 5 0.000 +1 0.000 -2 0.600 +3
2137 torsion 2 1 2 6 0.000 +1 0.000 -2 0.000 +3
2138 torsion 3 1 2 1 0.000 +1 0.000 -2 0.000 +3
2139 torsion 3 1 2 2 0.000 +1 0.000 -2 0.100 +3
2140 torsion 3 1 2 5 0.000 +1 0.000 -2 0.000 +3
2141 torsion 4 1 2 1 0.000 +1 0.000 -2 0.780 +3
2142 torsion 4 1 2 2 0.000 +1 0.000 -2 0.100 +3
2143 torsion 4 1 2 5 0.000 +1 0.000 -2 0.780 +3
2144 torsion 5 1 2 1 0.000 +1 0.000 -2 0.540 +3
2145 torsion 5 1 2 2 0.000 +1 0.000 -2 -0.240 +3
2146 torsion 5 1 2 3 0.000 +1 0.000 -2 0.457 +3
2147 torsion 5 1 2 5 0.000 +1 0.000 -2 0.520 +3
2148 torsion 5 1 2 6 0.000 +1 0.000 -2 0.540 +3
2149 torsion 5 1 2 9 0.000 +1 0.000 -2 -0.250 +3
2150 torsion 5 1 2 37 -0.100 +1 0.000 -2 -0.100 +3
2151 torsion 6 1 2 1 0.000 +1 0.000 -2 0.000 +3
2152 torsion 6 1 2 2 0.000 +1 0.000 -2 0.000 +3
2153 torsion 6 1 2 5 0.000 +1 0.000 -2 0.000 +3
2154 torsion 8 1 2 1 0.000 +1 0.000 -2 0.000 +3
2155 torsion 8 1 2 2 0.000 +1 0.000 -2 0.000 +3
2156 torsion 8 1 2 5 0.000 +1 0.000 -2 0.000 +3
2157 torsion 9 1 2 9 0.000 +1 0.000 -2 0.350 +3
2158 torsion 9 1 2 2 0.000 +1 0.000 -2 -0.350 +3
2159 torsion 9 1 2 5 0.000 +1 0.000 -2 0.000 +3
2160 torsion 11 1 2 2 1.243 +1 1.445 -2 -1.243 +3
2161 torsion 11 1 2 5 0.848 +1 0.000 -2 0.000 +3
2162 torsion 12 1 2 2 0.500 +1 0.300 -2 -0.500 +3
2163 torsion 12 1 2 5 1.500 +1 0.000 -2 0.000 +3
2164 torsion 15 1 2 1 0.000 +1 0.000 -2 0.000 +3
2165 torsion 15 1 2 2 0.000 +1 0.000 -2 0.100 +3
2166 torsion 15 1 2 5 0.000 +1 0.000 -2 0.100 +3
2167 torsion 16 1 2 1 0.000 +1 0.000 -2 0.000 +3
2168 torsion 16 1 2 2 0.000 +1 0.000 -2 0.000 +3
2169 torsion 16 1 2 5 0.000 +1 0.000 -2 0.000 +3
2170 torsion 19 1 2 2 0.000 +1 0.000 -2 0.000 +3
2171 torsion 19 1 2 5 0.000 +1 0.000 -2 0.717 +3
2172 torsion 30 1 2 2 0.000 +1 -3.000 -2 0.000 +3
2173 torsion 34 1 2 2 0.000 +1 0.000 -2 0.000 +3
2174 torsion 34 1 2 5 0.000 +1 0.000 -2 0.100 +3
2175 torsion 36 1 2 2 0.000 +1 0.000 -2 -0.240 +3
2176 torsion 1 1 3 1 1.200 +1 0.200 -2 0.150 +3
2177 torsion 1 1 3 2 1.200 +1 0.200 -2 0.150 +3
2178 torsion 1 1 3 5 0.730 +1 0.270 -2 0.680 +3
2179 torsion 1 1 3 6 0.800 +1 -0.600 -2 -0.270 +3
2180 torsion 1 1 3 7 -0.130 +1 0.900 -2 0.050 +3
2181 torsion 1 1 3 9 0.000 +1 0.000 -2 -0.460 +3
2182 torsion 1 1 3 22 0.400 +1 0.030 -2 0.500 +3
2183 torsion 1 1 3 38 -0.300 +1 1.200 -2 -0.350 +3
2184 torsion 1 1 3 49 1.200 +1 0.200 -2 0.150 +3
2185 torsion 1 1 3 50 1.200 +1 0.200 -2 0.150 +3
2186 torsion 2 1 3 1 0.000 +1 0.000 -2 0.000 +3
2187 torsion 2 1 3 5 0.000 +1 0.000 -2 0.000 +3
2188 torsion 2 1 3 6 0.000 +1 0.000 -2 -0.417 +3
2189 torsion 2 1 3 7 0.000 +1 0.000 -2 -0.350 +3
2190 torsion 2 1 3 9 0.000 +1 0.000 -2 0.350 +3
2191 torsion 3 1 3 1 0.000 +1 0.000 -2 0.000 +3
2192 torsion 3 1 3 5 0.000 +1 0.000 -2 0.000 +3
2193 torsion 3 1 3 7 0.000 +1 0.000 -2 -0.350 +3
2194 torsion 3 1 3 9 0.000 +1 0.000 -2 -0.420 +3
2195 torsion 5 1 3 1 0.000 +1 0.000 -2 0.130 +3
2196 torsion 5 1 3 2 0.000 +1 0.000 -2 -0.250 +3
2197 torsion 5 1 3 5 0.180 +1 0.000 -2 0.275 +3
2198 torsion 5 1 3 6 0.000 +1 0.000 -2 -0.016 +3
2199 torsion 5 1 3 7 -0.167 +1 0.000 -2 -0.100 +3
2200 torsion 5 1 3 9 0.000 +1 0.000 -2 -0.250 +3
2201 torsion 5 1 3 38 -0.167 +1 0.000 -2 -0.100 +3
2202 torsion 5 1 3 49 0.000 +1 0.000 -2 0.130 +3
2203 torsion 5 1 3 50 0.000 +1 0.000 -2 0.130 +3
2204 torsion 6 1 3 1 0.000 +1 0.000 -2 0.000 +3
2205 torsion 6 1 3 2 0.000 +1 0.000 -2 0.000 +3
2206 torsion 6 1 3 5 0.000 +1 0.000 -2 0.000 +3
2207 torsion 6 1 3 6 0.000 +1 0.000 -2 0.000 +3
2208 torsion 6 1 3 7 -0.800 +1 4.000 -2 0.400 +3
2209 torsion 6 1 3 9 0.000 +1 0.000 -2 -0.500 +3
2210 torsion 8 1 3 1 0.000 +1 0.000 -2 0.000 +3
2211 torsion 8 1 3 5 0.000 +1 0.000 -2 0.000 +3
2212 torsion 8 1 3 6 -0.440 +1 0.240 -2 0.060 +3
2213 torsion 8 1 3 7 0.000 +1 0.000 -2 0.000 +3
2214 torsion 8 1 3 9 -0.440 +1 0.240 -2 0.060 +3
2215 torsion 9 1 3 6 0.000 +1 0.000 -2 -0.500 +3
2216 torsion 9 1 3 7 0.000 +1 0.000 -2 -0.350 +3
2217 torsion 9 1 3 9 0.000 +1 0.000 -2 0.350 +3
2218 torsion 11 1 3 1 0.000 +1 0.000 -2 0.000 +3
2219 torsion 11 1 3 7 0.000 +1 4.000 -2 0.000 +3
2220 torsion 12 1 3 1 0.000 +1 0.000 -2 0.000 +3
2221 torsion 12 1 3 7 1.000 +1 2.000 -2 0.000 +3
2222 torsion 13 1 3 1 0.000 +1 0.000 -2 0.000 +3
2223 torsion 13 1 3 7 0.000 +1 0.780 -2 0.000 +3
2224 torsion 14 1 3 1 0.000 +1 0.000 -2 0.000 +3
2225 torsion 14 1 3 7 0.000 +1 0.000 -2 -0.017 +3
2226 torsion 15 1 3 1 0.000 +1 0.000 -2 0.000 +3
2227 torsion 15 1 3 5 0.000 +1 0.000 -2 0.000 +3
2228 torsion 15 1 3 7 0.000 +1 0.000 -2 0.000 +3
2229 torsion 16 1 3 1 0.000 +1 0.000 -2 0.000 +3
2230 torsion 16 1 3 5 0.000 +1 0.000 -2 0.000 +3
2231 torsion 16 1 3 7 0.000 +1 0.000 -2 0.000 +3
2232 torsion 34 1 3 1 0.000 +1 0.000 -2 0.000 +3
2233 torsion 34 1 3 2 0.000 +1 0.000 -2 -0.300 +3
2234 torsion 34 1 3 7 0.000 +1 0.000 -2 -1.500 +3
2235 torsion 1 1 6 1 0.400 +1 0.520 -2 0.467 +3
2236 torsion 1 1 6 2 0.000 +1 0.000 -2 0.400 +3
2237 torsion 1 1 6 3 1.500 +1 -1.000 -2 0.200 +3
2238 torsion 1 1 6 6 0.000 +1 0.000 -2 0.403 +3
2239 torsion 1 1 6 20 0.000 +1 0.000 -2 0.000 +3
2240 torsion 11 1 6 20 0.000 +1 1.000 -2 0.000 +3
2241 torsion 15 1 6 20 0.000 +1 1.000 -2 0.000 +3
2242 torsion 1 1 6 21 0.800 +1 0.000 -2 0.090 +3
2243 torsion 2 1 6 1 0.000 +1 0.000 -2 0.403 +3
2244 torsion 2 1 6 2 0.000 +1 0.000 -2 0.400 +3
2245 torsion 2 1 6 3 1.500 +1 -1.000 -2 0.200 +3
2246 torsion 2 1 6 20 0.000 +1 0.000 -2 0.000 +3
2247 torsion 2 1 6 21 0.000 +1 0.000 -2 0.090 +3
2248 torsion 3 1 6 1 -3.100 +1 0.000 -2 0.000 +3
2249 torsion 3 1 6 2 0.000 +1 0.000 -2 0.400 +3
2250 torsion 3 1 6 3 -2.000 +1 1.200 -2 -0.670 +3
2251 torsion 3 1 6 20 0.000 +1 0.000 -2 0.000 +3
2252 torsion 3 1 6 21 0.000 +1 0.000 -2 0.090 +3
2253 torsion 5 1 6 1 0.000 +1 0.000 -2 0.530 +3
2254 torsion 5 1 6 2 0.000 +1 0.000 -2 0.530 +3
2255 torsion 5 1 6 3 0.000 +1 0.000 -2 0.140 +3
2256 torsion 5 1 6 6 0.000 +1 0.000 -2 0.403 +3
2257 torsion 5 1 6 20 0.000 +1 0.000 -2 0.000 +3
2258 torsion 5 1 6 21 0.000 +1 0.000 -2 0.200 +3
2259 torsion 6 1 6 1 0.500 +1 -0.420 -2 0.000 +3
2260 torsion 6 1 6 6 0.000 +1 0.000 -2 0.403 +3
2261 torsion 6 1 6 20 0.000 +1 1.000 -2 0.000 +3
2262 torsion 6 1 6 21 0.000 +1 0.000 -2 0.000 +3
2263 torsion 12 1 6 1 0.500 +1 -0.420 -2 0.000 +3
2264 torsion 12 1 6 20 0.000 +1 1.500 -2 0.000 +3
2265 torsion 1 1 8 1 -0.200 +1 0.730 -2 0.800 +3
2266 torsion 1 1 8 20 0.200 +1 -0.220 -2 0.100 +3
2267 torsion 1 1 8 23 0.000 +1 0.120 -2 0.100 +3
2268 torsion 2 1 8 1 0.000 +1 0.000 -2 0.000 +3
2269 torsion 2 1 8 20 0.000 +1 0.000 -2 0.000 +3
2270 torsion 2 1 8 23 0.000 +1 0.000 -2 0.000 +3
2271 torsion 3 1 8 1 0.000 +1 0.000 -2 0.000 +3
2272 torsion 3 1 8 20 0.000 +1 0.000 -2 0.000 +3
2273 torsion 3 1 8 23 0.000 +1 0.000 -2 0.000 +3
2274 torsion 5 1 8 1 0.000 +1 0.000 -2 0.520 +3
2275 torsion 5 1 8 20 0.000 +1 0.000 -2 0.000 +3
2276 torsion 5 1 8 23 0.000 +1 0.000 -2 0.250 +3
2277 torsion 6 1 8 20 0.000 +1 1.000 -2 0.000 +3
2278 torsion 8 1 8 1 0.000 +1 0.000 -2 0.350 +3
2279 torsion 8 1 8 20 0.000 +1 0.000 -2 0.000 +3
2280 torsion 8 1 8 23 0.000 +1 0.000 -2 0.000 +3
2281 torsion 11 1 8 20 0.000 +1 1.000 -2 0.000 +3
2282 torsion 1 1 9 2 0.000 +1 0.000 -2 -0.460 +3
2283 torsion 1 1 9 3 0.000 +1 0.000 -2 -0.460 +3
2284 torsion 2 1 9 23 0.000 +1 0.000 -2 0.400 +3
2285 torsion 3 1 9 2 0.000 +1 0.000 -2 0.400 +3
2286 torsion 3 1 9 23 0.000 +1 0.000 -2 -0.400 +3
2287 torsion 5 1 9 23 0.000 +1 0.000 -2 0.520 +3
2288 torsion 9 1 9 23 0.000 +1 0.000 -2 0.000 +3
2289 torsion 9 1 9 1 0.000 +1 0.000 -2 0.300 +3
2290 torsion 1 1 15 1 -0.620 +1 0.300 -2 0.250 +3
2291 torsion 1 1 15 5 0.000 +1 -0.350 -2 0.367 +3
2292 torsion 1 1 15 15 0.000 +1 0.000 -2 0.267 +3
2293 torsion 2 1 15 1 0.000 +1 0.000 -2 0.483 +3
2294 torsion 2 1 15 5 0.000 +1 0.000 -2 0.267 +3
2295 torsion 2 1 15 15 0.000 +1 0.000 -2 0.483 +3
2296 torsion 2 1 15 34 0.000 +1 0.000 -2 0.480 +3
2297 torsion 3 1 15 1 0.000 +1 0.000 -2 0.483 +3
2298 torsion 3 1 15 5 0.000 +1 0.000 -2 0.267 +3
2299 torsion 5 1 15 1 0.000 +1 0.000 -2 0.540 +3
2300 torsion 5 1 15 5 0.000 +1 0.000 -2 0.320 +3
2301 torsion 5 1 15 15 0.000 +1 0.000 -2 0.267 +3
2302 torsion 6 1 15 1 0.250 +1 -0.240 -2 0.150 +3
2303 torsion 15 1 15 1 0.000 +1 -0.900 -2 0.300 +3
2304 torsion 15 1 15 15 0.000 +1 0.000 -2 0.267 +3
2305 torsion 17 1 15 1 0.000 +1 0.000 -2 0.000 +3
2306 torsion 34 1 15 1 0.000 +1 -0.900 -2 0.300 +3
2307 torsion 1 1 16 1 0.000 +1 0.000 -2 0.483 +3
2308 torsion 1 1 16 5 0.000 +1 0.000 -2 0.267 +3
2309 torsion 2 1 16 1 0.000 +1 0.000 -2 0.483 +3
2310 torsion 2 1 16 5 0.000 +1 0.000 -2 0.267 +3
2311 torsion 3 1 16 1 0.000 +1 0.000 -2 0.483 +3
2312 torsion 3 1 16 5 0.000 +1 0.000 -2 0.267 +3
2313 torsion 5 1 16 1 0.000 +1 0.000 -2 0.483 +3
2314 torsion 5 1 16 5 0.000 +1 0.000 -2 0.267 +3
2315 torsion 1 1 17 1 0.000 +1 0.000 -2 0.000 +3
2316 torsion 1 1 17 7 0.000 +1 0.000 -2 0.000 +3
2317 torsion 5 1 17 1 0.000 +1 0.000 -2 0.000 +3
2318 torsion 5 1 17 7 0.000 +1 0.000 -2 0.000 +3
2319 torsion 15 1 17 1 0.000 +1 0.000 -2 0.000 +3
2320 torsion 15 1 17 7 0.000 +1 0.000 -2 0.000 +3
2321 torsion 17 1 17 1 0.000 +1 0.000 -2 0.000 +3
2322 torsion 17 1 17 7 0.000 +1 0.000 -2 0.000 +3
2323 torsion 1 1 18 1 -0.880 +1 0.000 -2 0.200 +3 // MM3
2324 torsion 1 1 18 7 -0.500 +1 0.000 -2 0.100 +3 // MM3
2325 torsion 5 1 18 1 0.000 +1 0.000 -2 0.315 +3 // MM3
2326 torsion 5 1 18 2 0.000 +1 0.000 -2 0.800 +3 // MM3
2327 torsion 5 1 18 5 0.000 +1 0.000 -2 0.820 +3 // MM3
2328 torsion 5 1 18 7 0.000 +1 0.000 -2 0.320 +3 // MM3
2329 torsion 5 1 18 9 0.000 +1 0.000 -2 0.125 +3 // MM3
2330 torsion 1 1 19 1 0.000 +1 0.000 -2 0.167 +3
2331 torsion 1 1 19 2 0.000 +1 0.000 -2 0.167 +3
2332 torsion 1 1 19 5 0.000 +1 0.000 -2 0.270 +3
2333 torsion 2 1 19 1 0.000 +1 0.000 -2 0.167 +3
2334 torsion 2 1 19 2 0.000 +1 0.000 -2 0.400 +3
2335 torsion 2 1 19 5 0.000 +1 0.000 -2 0.167 +3
2336 torsion 5 1 19 1 0.000 +1 0.000 -2 0.200 +3
2337 torsion 5 1 19 2 0.000 +1 0.000 -2 0.167 +3
2338 torsion 5 1 19 5 0.000 +1 0.000 -2 0.176 +3
2339 torsion 5 1 19 56 0.0000 +1 0.0000 -2 0.3300 +3
2340 torsion 19 1 19 5 0.000 +1 0.000 -2 0.167 +3
2341 torsion 1 1 22 1 0.000 +1 0.000 -2 0.000 +3
2342 torsion 1 1 22 5 0.000 +1 0.000 -2 0.267 +3
2343 torsion 1 1 22 6 0.200 +1 0.270 -2 1.530 +3
2344 torsion 1 1 22 22 0.300 +1 0.000 -2 0.450 +3
2345 torsion 5 1 22 1 0.000 +1 0.000 -2 0.690 +3
2346 torsion 5 1 22 5 0.000 +1 0.000 -2 0.690 +3
2347 torsion 5 1 22 6 0.000 +1 0.000 -2 0.120 +3
2348 torsion 5 1 22 22 0.000 +1 0.000 -2 0.120 +3
2349 torsion 22 1 22 5 0.000 +1 0.000 -2 0.120 +3
2350 torsion 22 1 22 22 0.400 +1 0.000 -2 4.500 +3
2351 torsion 1 1 25 1 -0.150 +1 0.000 -2 0.500 +3
2352 torsion 1 1 25 2 -0.050 +1 -0.100 -2 0.300 +3
2353 torsion 1 1 25 5 -0.530 +1 -0.400 -2 0.600 +3
2354 torsion 5 1 25 1 0.050 +1 0.000 -2 0.420 +3
2355 torsion 5 1 25 2 0.050 +1 0.000 -2 0.200 +3
2356 torsion 5 1 25 5 0.000 +1 0.000 -2 0.430 +3
2357 torsion 1 1 29 1 0.400 +1 0.030 -2 0.500 +3
2358 torsion 1 1 29 5 0.000 +1 0.200 -2 0.200 +3
2359 torsion 2 1 29 1 0.400 +1 0.300 -2 0.500 +3
2360 torsion 2 1 29 5 0.000 +1 0.200 -2 0.200 +3
2361 torsion 5 1 29 1 0.000 +1 0.000 -2 -0.340 +3
2362 torsion 5 1 29 2 0.000 +1 0.000 -2 -0.340 +3
2363 torsion 5 1 29 5 0.000 +1 0.000 -2 0.250 +3
2364 torsion 1 1 30 1 0.400 +1 0.030 -2 0.500 +3
2365 torsion 1 1 30 5 0.000 +1 0.200 -2 0.200 +3
2366 torsion 2 1 30 1 0.400 +1 0.300 -2 0.500 +3
2367 torsion 2 1 30 5 0.000 +1 0.200 -2 0.200 +3
2368 torsion 5 1 30 1 0.000 +1 0.000 -2 -0.340 +3
2369 torsion 5 1 30 5 0.000 +1 0.000 -2 0.250 +3
2370 torsion 1 1 34 1 -0.620 +1 0.300 -2 0.250 +3
2371 torsion 2 1 34 1 0.000 +1 0.000 -2 0.483 +3
2372 torsion 3 1 34 1 0.000 +1 0.000 -2 0.800 +3
2373 torsion 3 1 34 2 0.000 +1 0.000 -2 0.800 +3
2374 torsion 5 1 34 1 0.000 +1 0.000 -2 0.540 +3
2375 torsion 15 1 34 2 0.000 +1 0.000 -2 0.500 +3
2376 torsion 5 1 37 2 0.000 +1 0.000 -2 -1.000 +3
2377 torsion 5 1 37 20 0.000 +1 0.000 -2 -1.000 +3
2378 torsion 5 1 48 1 0.000 +1 0.000 -2 0.540 +3
2379 torsion 5 1 48 3 0.000 +1 0.000 -2 -0.240 +3
2380
2381 torsion 1 1 56 5 0.0000 +1 0.0000 -2 0.2800 +3
2382 torsion 1 1 56 56 0.1850 +1 0.1700 -2 0.4950 +3
2383 torsion 2 1 56 5 0.000 +1 0.000 -2 0.500 +3
2384 torsion 2 1 56 56 0.170 +1 0.270 -2 0.093 +3
2385 torsion 5 1 56 1 0.0000 +1 0.0000 -2 0.2800 +3
2386 torsion 5 1 56 5 0.0000 +1 0.0000 -2 0.2380 +3
2387 torsion 5 1 56 6 0.0000 +1 0.0000 -2 0.3000 +3
2388 torsion 5 1 56 22 0.0000 +1 0.0000 -2 0.2800 +3
2389 torsion 5 1 56 56 0.0000 +1 0.0000 -2 0.2800 +3
2390
2391 torsion 1 2 2 1 -0.100 +1 15.000 -2 0.000 +3
2392 torsion 1 2 2 2 -0.270 +1 15.000 -2 0.000 +3
2393 torsion 1 2 2 5 0.000 +1 15.000 -2 0.000 +3
2394 torsion 2 2 2 2 0.000 +1 15.000 -2 1.000 +3
2395 torsion 2 2 2 5 0.000 +1 15.000 -2 0.000 +3
2396 torsion 5 2 2 5 0.000 +1 15.000 -2 0.000 +3
2397 torsion 1 2 2 3 1.000 +1 15.000 -2 0.000 +3
2398 torsion 2 2 2 3 1.000 +1 15.000 -2 0.000 +3
2399 torsion 3 2 2 3 1.000 +1 15.000 -2 0.000 +3
2400 torsion 3 2 2 5 0.000 +1 15.000 -2 0.000 +3
2401 torsion 1 2 3 1 0.600 +1 1.000 -2 0.000 +3
2402 torsion 1 2 3 2 0.000 +1 1.000 -2 0.000 +3
2403 torsion 1 2 3 5 1.500 +1 1.000 -2 0.000 +3
2404 torsion 1 2 3 7 -0.400 +1 1.000 -2 0.000 +3
2405 torsion 2 2 3 1 0.350 +1 1.000 -2 0.000 +3
2406 torsion 2 2 3 2 0.000 +1 1.000 -2 0.000 +3
2407 torsion 2 2 3 5 0.000 +1 1.000 -2 0.000 +3
2408 torsion 2 2 3 7 1.400 +1 1.000 -2 0.800 +3
2409 torsion 5 2 3 1 0.000 +1 1.000 -2 0.000 +3
2410 torsion 5 2 3 2 0.400 +1 1.000 -2 0.000 +3
2411 torsion 5 2 3 5 0.000 +1 1.000 -2 0.000 +3
2412 torsion 5 2 3 7 0.000 +1 1.000 -2 0.000 +3
2413 torsion 1 2 2 9 -1.200 +1 16.250 -2 0.000 +3
2414 torsion 1 2 2 6 -1.200 +1 16.250 -2 0.000 +3
2415 torsion 2 2 2 6 0.000 +1 16.250 -2 0.000 +3
2416 torsion 5 2 2 6 0.000 +1 16.250 -2 0.000 +3
2417 torsion 6 2 2 6 -2.000 +1 16.250 -2 0.000 +3
2418 torsion 1 2 6 1 2.300 +1 4.000 -2 0.000 +3
2419 torsion 1 2 6 2 0.000 +1 0.000 -2 0.000 +3
2420 torsion 1 2 6 20 0.000 +1 0.000 -2 0.000 +3
2421 torsion 1 2 6 21 0.000 +1 0.000 -2 0.000 +3
2422 torsion 2 2 6 1 1.000 +1 2.300 -2 0.000 +3
2423 torsion 2 2 6 2 0.000 +1 1.300 -2 0.000 +3
2424 torsion 2 2 6 20 0.000 +1 0.000 -2 0.000 +3
2425 torsion 2 2 6 21 -0.700 +1 2.700 -2 0.000 +3
2426 torsion 2 2 6 28 -0.700 +1 2.700 -2 0.000 +3
2427 torsion 5 2 6 1 3.000 +1 3.100 -2 0.000 +3
2428 torsion 5 2 6 2 0.000 +1 0.000 -2 0.000 +3
2429 torsion 5 2 6 20 0.000 +1 0.000 -2 0.000 +3
2430 torsion 5 2 6 21 0.300 +1 0.600 -2 0.600 +3
2431 torsion 5 2 6 28 0.000 +1 0.000 -2 0.000 +3
2432 torsion 1 6 6 1 0.000 +1 -2.400 -2 0.000 +3
2433 torsion 1 6 6 20 0.000 +1 0.000 -2 0.000 +3
2434 torsion 1 6 6 21 0.000 +1 -2.400 -2 0.000 +3
2435 torsion 20 6 6 20 0.000 +1 0.000 -2 0.000 +3
2436 torsion 20 6 6 21 0.000 +1 0.000 -2 0.000 +3
2437 torsion 21 6 6 21 0.000 +1 -2.400 -2 0.000 +3
2438 torsion 1 3 6 1 0.000 +1 1.390 -2 0.000 +3
2439 torsion 1 3 6 20 0.000 +1 0.000 -2 0.000 +3
2440 torsion 1 3 6 24 3.280 +1 0.500 -2 0.000 +3
2441 torsion 5 3 6 1 0.000 +1 0.880 -2 0.000 +3
2442 torsion 5 3 6 20 0.000 +1 0.000 -2 0.000 +3
2443 torsion 5 3 6 24 -0.770 +1 0.850 -2 0.000 +3
2444 torsion 7 3 6 1 -1.660 +1 8.980 -2 0.000 +3
2445 torsion 7 3 6 20 0.000 +1 4.000 -2 0.000 +3
2446 torsion 7 3 6 24 0.000 +1 5.600 -2 0.000 +3
2447 torsion 1 15 15 1 0.000 +1 -11.500 -2 0.467 +3
2448 torsion 5 15 15 5 0.000 +1 -7.000 -2 0.000 +3
2449 torsion 1 2 2 19 0.000 +1 15.000 -2 0.000 +3
2450 torsion 5 2 2 19 0.000 +1 15.000 -2 0.000 +3
2451 torsion 2 2 19 1 0.000 +1 0.000 -2 0.000 +3
2452 torsion 2 2 19 5 0.000 +1 0.000 -2 0.000 +3
2453 torsion 5 2 19 1 0.000 +1 0.000 -2 0.717 +3
2454 torsion 5 2 19 5 0.000 +1 0.000 -2 0.500 +3
2455 torsion 1 22 22 1 0.200 +1 0.270 -2 0.093 +3
2456 torsion 1 22 22 5 0.000 +1 0.000 -2 0.120 +3
2457 torsion 1 22 22 22 0.200 +1 0.270 -2 0.093 +3
2458 torsion 5 22 22 5 0.000 +1 0.000 -2 0.137 +3
2459 torsion 5 22 22 22 0.000 +1 0.000 -2 0.167 +3
2460 torsion 22 22 22 22 0.200 +1 0.270 -2 0.093 +3
2461 torsion 1 22 22 6 0.200 +1 0.270 -2 0.093 +3
2462 torsion 5 22 22 6 0.000 +1 0.270 -2 0.170 +3
2463 torsion 22 6 22 1 0.200 +1 0.000 -2 0.093 +3
2464 torsion 22 6 22 5 0.000 +1 0.000 -2 0.170 +3
2465 torsion 20 6 22 22 0.000 +1 0.000 -2 0.000 +3
2466 torsion 20 6 22 1 0.000 +1 0.000 -2 0.000 +3
2467 torsion 20 6 22 5 0.000 +1 0.000 -2 0.000 +3
2468 torsion 2 2 8 2 0.000 +1 0.000 -2 0.000 +3
2469 torsion 5 2 8 2 0.000 +1 0.000 -2 0.000 +3
2470 torsion 2 2 9 2 1.000 +1 2.300 -2 0.000 +3
2471 torsion 5 2 9 2 0.000 +1 2.300 -2 0.000 +3
2472 torsion 8 2 9 2 0.000 +1 2.300 -2 0.000 +3
2473 torsion 8 2 2 9 0.000 +1 15.000 -2 0.000 +3
2474 torsion 5 2 2 8 0.000 +1 15.000 -2 0.000 +3
2475 torsion 9 2 8 2 0.100 +1 0.000 -2 0.500 +3
2476 torsion 2 2 8 23 0.000 +1 0.000 -2 0.520 +3
2477 torsion 9 2 8 23 0.000 +1 0.000 -2 0.520 +3
2478 torsion 5 2 2 9 0.000 +1 15.000 -2 -1.060 +3
2479 torsion 5 2 8 23 0.000 +1 0.000 -2 0.520 +3
2480 torsion 2 2 2 9 1.000 +1 15.000 -2 0.000 +3
2481 torsion 1 3 9 1 0.000 +1 4.500 -2 0.000 +3
2482 torsion 1 3 9 23 0.000 +1 4.500 -2 0.000 +3
2483 torsion 7 3 9 1 0.000 +1 4.500 -2 0.000 +3
2484 torsion 7 3 9 23 1.000 +1 4.500 -2 0.000 +3
2485 torsion 2 2 2 22 -0.270 +1 15.000 -2 0.000 +3
2486 torsion 5 2 2 22 0.000 +1 15.000 -2 0.000 +3
2487 torsion 2 2 22 2 0.100 +1 0.000 -2 0.500 +3
2488 torsion 2 2 22 5 -0.300 +1 1.600 -2 -0.500 +3
2489 torsion 5 2 22 2 0.000 +1 0.000 -2 0.600 +3
2490 torsion 5 2 22 5 0.000 +1 0.000 -2 0.520 +3
2491 torsion 2 2 22 22 -0.440 +1 0.240 -2 0.060 +3
2492 torsion 5 2 22 22 0.000 +1 0.000 -2 0.010 +3
2493 torsion 2 22 22 2 0.200 +1 0.270 -2 0.093 +3
2494 torsion 2 22 22 5 0.000 +1 0.000 -2 0.120 +3
2495 torsion 2 22 22 22 0.170 +1 0.270 -2 0.093 +3
2496 torsion 7 3 22 5 -0.167 +1 0.000 -2 -0.100 +3
2497 torsion 1 22 22 3 0.200 +1 0.200 -2 0.000 +3
2498 torsion 3 22 22 5 0.000 +1 0.000 -2 0.120 +3
2499 torsion 3 22 22 22 0.200 +1 0.200 -2 0.000 +3
2500 torsion 22 3 22 5 0.000 +1 0.000 -2 0.130 +3
2501 torsion 7 3 22 22 -0.300 +1 1.200 -2 -0.350 +3
2502 torsion 2 3 6 1 0.000 +1 1.390 -2 0.000 +3
2503 torsion 2 2 3 6 2.000 +1 1.250 -2 0.000 +3
2504 torsion 5 2 3 6 0.000 +1 1.000 -2 0.000 +3
2505 torsion 1 2 3 6 0.000 +1 1.000 -2 0.000 +3
2506 torsion 2 3 6 20 0.000 +1 0.000 -2 0.000 +3
2507 torsion 2 2 2 25 0.000 +1 16.250 -2 0.000 +3
2508 torsion 2 2 25 2 0.000 +1 0.000 -2 0.330 +3
2509 torsion 5 2 2 25 0.000 +1 16.250 -2 0.000 +3
2510 torsion 2 2 25 1 0.000 +1 0.000 -2 0.400 +3
2511 torsion 2 2 2 9 1.000 +1 15.000 -2 0.000 +3
2512 torsion 2 2 6 3 1.000 +1 2.000 -2 0.000 +3
2513 torsion 6 2 37 2 1.000 +1 5.000 -2 0.000 +3
2514 torsion 37 2 9 2 1.000 +1 5.000 -2 0.000 +3
2515 torsion 6 2 9 2 1.000 +1 5.000 -2 0.000 +3
2516 torsion 1 3 9 23 0.000 +1 4.500 -2 0.000 +3
2517 torsion 5 3 9 23 0.000 +1 4.500 -2 0.000 +3
2518 torsion 2 3 15 9 -0.600 +1 0.600 -2 -0.400 +3
2519 torsion 3 3 15 9 -0.600 +1 0.600 -2 -0.400 +3
2520 torsion 1 9 9 1 -6.600 +1 14.000 -2 0.000 +3
2521 torsion 1 3 22 5 0.000 +1 0.000 -2 0.267 +3
2522 torsion 2 22 22 3 0.000 +1 0.000 -2 0.500 +3
2523 torsion 20 37 37 20 4.000 +1 15.000 -2 0.000 +3
2524 torsion 2 2 9 2 0.000 +1 2.500 -2 0.000 +3
2525 torsion 20 7 17 15 0.000 +1 -5.000 -2 0.000 +3
2526 torsion 20 7 18 1 0.000 +1 0.000 -2 0.000 +3
2527 torsion 1 15 34 15 0.000 +1 -7.000 -2 0.340 +3
2528
2529 torsion 1 15 37 7 -2.000 +1 4.000 -2 0.000 +3
2530 torsion 1 15 37 20 .000 +1 2.000 -2 0.000 +3
2531 torsion 7 15 37 20 .000 +1 2.000 -2 0.000 +3
2532 torsion 20 15 37 7 .000 +1 2.000 -2 0.000 +3
2533 torsion 20 15 37 20 .000 +1 2.000 -2 0.000 +3
2534 torsion 20 7 37 20 .000 +1 10.000 -2 0.000 +3
2535
2536 torsion 2 2 34 2 -0.600 +1 0.600 -2 0.000 +3
2537 torsion 5 2 34 2 0.000 +1 0.600 -2 0.000 +3
2538 torsion 1 34 34 1 0.000 +1 -11.500 -2 0.467 +3
2539 torsion 2 2 34 34 -0.600 +1 0.600 -2 -0.400 +3
2540 torsion 1 34 34 2 0.000 +1 -7.600 -2 1.400 +3
2541 torsion 34 2 34 2 0.000 +1 0.600 -2 -0.400 +3
2542 torsion 5 2 34 34 -0.600 +1 0.600 -2 -0.400 +3
2543 torsion 2 2 34 1 -1.800 +1 1.000 -2 -0.700 +3
2544 torsion 5 2 34 1 0.000 +1 1.000 -2 0.000 +3
2545 torsion 2 2 46 2 0.000 +1 0.000 -2 1.300 +3
2546 torsion 38 3 6 1 -1.660 +1 8.980 -2 0.000 +3
2547 torsion 38 3 6 20 0.000 +1 0.000 -2 0.000 +3
2548 torsion 2 2 19 19 -0.440 +1 -0.240 -2 0.060 +3
2549 torsion 1 19 19 1 0.000 +1 0.000 -2 0.633 +3
2550 torsion 1 19 19 2 0.070 +1 0.270 -2 0.093 +3
2551 torsion 1 2 19 2 -0.440 +1 -0.240 -2 0.060 +3
2552 torsion 2 2 15 2 0.000 +1 1.400 -2 0.400 +3
2553 torsion 7 3 6 2 -3.400 +1 9.000 -2 0.000 +3
2554 torsion 1 6 8 20 -6.000 +1 10.000 -2 0.000 +3
2555 torsion 5 6 8 20 -6.000 +1 10.000 -2 0.000 +3
2556 torsion 1 2 37 23 -0.950 +1 17.950 -2 1.100 +3
2557 torsion 1 2 37 1 -1.900 +1 17.800 -2 0.000 +3
2558 torsion 5 2 37 1 0.000 +1 16.900 -2 1.600 +3
2559 torsion 5 2 37 5 0.000 +1 16.900 -2 1.600 +3
2560 torsion 2 2 37 1 -1.090 +1 17.950 -2 0.000 +3
2561 torsion 2 2 2 37 1.550 +1 1.000 -2 1.060 +3
2562 torsion 5 2 2 37 0.000 +1 15.000 -2 0.000 +3
2563 torsion 2 2 37 2 1.000 +1 10.000 -2 0.000 +3
2564 torsion 1 2 56 5 0.000 +1 0.000 -2 0.540 +3
2565 torsion 1 2 56 56 0.000 +1 0.000 -2 0.200 +3
2566 torsion 1 56 56 1 0.200 +1 0.270 -2 0.093 +3
2567 torsion 1 56 56 2 0.170 +1 0.270 -2 0.093 +3
2568 torsion 1 56 56 5 0.000 +1 0.000 -2 0.267 +3
2569 torsion 1 56 56 56 0.000 +1 0.000 -2 0.093 +3
2570 torsion 5 56 56 5 0.000 +1 0.000 -2 0.237 +3
2571 torsion 5 56 56 6 0.0000 +1 0.0000 -2 0.180 +3
2572 torsion 2 56 56 5 0.000 +1 0.000 -2 0.500 +3
2573 torsion 56 2 56 5 0.000 +1 0.000 -2 0.540 +3
2574 torsion 2 2 56 5 0.000 +1 0.000 -2 -0.240 +3
2575 torsion 5 2 56 5 0.000 +1 0.000 -2 0.520 +3
2576 torsion 3 9 56 5 0.0000 +1 0.0000 -2 0.0100 +3
2577 torsion 3 56 56 5 0.0000 +1 0.0000 -2 0.1800 +3
2578 torsion 5 3 9 56 1.1000 +1 3.8000 -2 0.0000 +3
2579 torsion 5 19 56 5 0.0000 +1 0.0000 -2 0.2760 +3
2580 torsion 5 19 56 56 0.0000 +1 0.0000 -2 0.2100 +3
2581 torsion 5 22 56 1 0.0000 +1 0.0000 -2 0.2800 +3
2582 torsion 5 22 56 5 0.0000 +1 0.0000 -2 0.6900 +3
2583 torsion 5 22 22 56 0.0000 +1 0.0000 -2 0.1200 +3
2584 torsion 5 22 56 56 0.0000 +1 0.0000 -2 0.2670 +3
2585 torsion 56 6 56 5 0.0000 +1 0.0000 -2 0.5300 +3
2586 torsion 1 3 48 1 0.0000 +1 15.0000 -2 0.0000 +3
2587 torsion 7 3 48 1 0.0000 +1 15.0000 -2 0.0000 +3
2588
2589 torsion 2 2 56 56 -0.7000 +1 0.2400 -2 0.0600 +3
2590 torsion 2 56 56 2 0.2000 +1 0.2700 -2 1.5300 +3
2591 torsion 2 56 56 56 0.0000 +1 0.0000 -2 1.9000 +3
2592 torsion 5 56 56 8 0.0000 +1 0.0000 -2 0.3740 +3
2593 torsion 5 56 56 19 0.0000 +1 0.0000 -2 0.6000 +3
2594 torsion 5 56 56 22 0.0000 +1 0.0000 -2 0.1670 +3
2595 torsion 5 56 56 56 0.000 +1 0.000 -2 0.267 +3
2596 torsion 7 3 56 5 -0.1540 +1 0.0440 -2 -0.0860 +3
2597 torsion 7 3 9 56 -0.5000 +1 4.0000 -2 0.0000 +3
2598 torsion 7 3 56 56 -0.4570 +1 1.1060 -2 -0.1600 +3
2599 torsion 22 22 56 5 0.0000 +1 0.0000 -2 0.1200 +3
2600 torsion 23 8 56 5 0.1210 +1 -0.6480 -2 0.1990 +3
2601 torsion 56 3 56 5 0.0000 +1 0.0000 -2 0.1300 +3
2602 torsion 56 8 56 5 0.0000 +1 0.0000 -2 0.5630 +3
2603 torsion 56 19 56 5 0.0000 +1 0.0000 -2 0.1950 +3
2604 torsion 56 56 2 5 0.000 +1 0.000 -2 0.010 +3
2605 torsion 5 2 56 56 0.000 +1 0.000 -2 0.010 +3
2606 torsion 5 56 56 57 0.000 +1 0.000 -2 0.500 +3
2607 torsion 5 56 57 2 0.000 +1 0.000 -2 -0.240 +3
2608 torsion 5 56 57 56 0.000 +1 0.000 -2 0.520 +3
2609 torsion 5 56 57 57 0.000 +1 0.000 -2 -0.240 +3
2610 torsion 5 57 57 56 0.000 +1 15.000 -2 0.000 +3
2611 torsion 5 57 57 5 0.000 +1 15.000 -2 0.000 +3
2612 torsion 56 56 57 2 -0.700 +1 0.240 -2 0.060 +3
2613 torsion 56 56 57 5 0.000 +1 0.000 -2 0.010 +3
2614 torsion 5 56 57 5 0.000 +1 0.000 -2 0.520 +3
2615 torsion 5 57 57 57 0.000 +1 15.000 -2 0.000 +3
2616
2617 #
2618 # 4 MEMBERED RING Torsions
2619 #
2620 torsion4 1 1 1 1 0.200 +1 0.270 -2 1.533 +3
2621 torsion4 56 56 56 56 0.200 +1 0.270 -2 1.533 +3
2622 torsion4 56 56 56 57 0.000 +1 0.000 -2 1.900 +3
2623 torsion4 56 56 57 56 0.000 +1 0.030 -2 0.900 +3
2624 torsion4 57 56 56 57 0.200 +1 0.270 -2 1.533 +3
2625 torsion4 56 57 57 56 -0.100 +1 15.000 -2 0.000 +3
2626 torsion4 56 56 57 57 -0.700 +1 0.240 -2 0.060 +3
2627 torsion4 57 57 57 57 0.000 +1 15.000 -2 1.000 +3
2628 torsion4 1 1 1 56 0.1850 +1 0.1700 -2 0.4950 +3
2629 torsion4 1 1 56 5 0.0000 +1 0.0000 -2 0.2800 +3
2630 torsion4 1 1 56 56 0.1850 +1 0.1700 -2 0.4950 +3
2631 torsion4 1 8 56 1 0.9580 +1 -0.1550 -2 0.7660 +3
2632 torsion4 1 8 56 56 0.9580 +1 -0.1550 -2 0.7660 +3
2633 torsion4 1 19 56 5 0.0000 +1 0.0000 -2 0.3000 +3
2634 torsion4 1 19 56 56 0.0000 +1 0.0000 -2 0.3000 +3
2635 torsion4 1 56 56 1 0.1850 +1 0.1700 -2 0.4950 +3
2636 torsion4 1 56 56 5 0.0000 +1 0.0000 -2 0.2800 +3
2637 torsion4 1 56 56 6 0.0000 +1 0.0000 -2 0.1500 +3
2638 torsion4 1 56 56 8 -0.3020 +1 0.6960 -2 0.4990 +3
2639 torsion4 1 56 56 22 0.1850 +1 0.1700 -2 0.4950 +3
2640 torsion4 1 56 56 56 0.1850 +1 0.1700 -2 0.4950 +3
2641 torsion4 2 2 56 56 -0.700 +1 0.240 -2 0.060 +3
2642 torsion4 2 56 56 2 0.200 +1 0.270 -2 1.530 +3
2643 torsion4 2 56 2 56 0.000 +1 0.000 -2 0.300 +3
2644 torsion4 2 56 2 2 0.000 +1 0.000 -2 0.600 +3
2645 torsion4 2 56 56 56 0.000 +1 0.000 -2 1.900 +3
2646 torsion4 3 56 56 6 0.100 +1 0.000 -2 1.500 +3
2647 torsion4 3 56 56 56 0.200 +1 0.270 -2 1.533 +3
2648 torsion4 6 56 56 56 0.130 +1 0.000 -2 1.500 +3
2649 torsion4 56 6 56 56 0.130 +1 0.000 -2 1.500 +3
2650 torsion4 56 6 56 1 0.0000 +1 0.0000 -2 0.4000 +3
2651 torsion4 56 6 56 1 0.6000 +1 0.2000 -2 0.4670 +3
2652 torsion4 8 56 56 56 0.100 +1 0.400 -2 2.500 +3
2653 torsion4 15 56 56 56 0.000 +1 -0.100 -2 1.100 +3
2654 torsion4 19 56 56 56 0.0000 +1 0.0000 -2 0.6500 +3
2655 torsion4 22 22 56 1 0.1850 +1 0.1700 -2 0.4950 +3
2656 torsion4 22 22 22 56 0.2000 +1 0.2700 -2 0.0930 +3
2657 torsion4 22 22 56 56 0.3000 +1 0.0000 -2 0.4500 +3
2658 torsion4 22 56 56 22 0.200 +1 0.270 -2 1.533 +3
2659 torsion4 23 8 56 56 0.0730 +1 -0.4220 -2 0.3270 +3
2660 torsion4 56 2 2 56 -0.100 +1 15.000 -2 0.000 +3
2661 torsion4 56 2 56 56 0.000 +1 0.030 -2 0.900 +3
2662 torsion4 56 3 6 56 -2.500 +1 1.390 -2 0.000 +3
2663 torsion4 56 8 56 1 0.9580 +1 -0.1550 -2 0.7660 +3
2664 torsion4 56 22 22 22 0.200 +1 0.270 -2 1.533 +3
2665 torsion4 56 22 22 56 0.2000 +1 0.2700 -2 0.0930 +3
2666 torsion4 56 8 56 56 0.9580 +1 -0.1550 -2 0.7660 +3
2667 torsion4 56 15 15 56 0.000 +1 -7.800 -2 -1.000 +3
2668 torsion4 56 19 56 56 0.1000 +1 0.0000 -2 0.1500 +3
2669 torsion4 56 56 3 56 0.550 +1 -0.180 -2 0.400 +3
2670 torsion4 56 56 3 6 0.100 +1 0.000 -2 1.500 +3
2671 torsion4 56 56 6 56 0.130 +1 0.000 -2 1.500 +3
2672 torsion4 56 56 6 3 0.100 +1 0.000 -2 1.500 +3
2673 torsion4 56 56 15 56 0.000 +1 -0.100 -2 1.100 +3
2674 torsion4 56 56 56 19 0.000 +1 0.000 -2 1.600 +3
2675 torsion4 56 56 19 56 0.000 +1 0.000 -2 1.600 +3
2676 torsion4 56 56 22 22 0.200 +1 0.270 -2 1.533 +3
2677
2678 ## generalized torsion parameters go after here
2679 ##
2680 torsion 0 1 1 9 0.000 +1 0.000 -2 0.300 +3
2681 torsion 0 1 1 25 0.000 +1 0.000 -2 0.400 +3
2682 torsion 0 1 1 34 0.000 +1 0.000 -2 0.000 +3
2683 torsion 0 1 3 22 0.000 +1 0.000 -2 0.500 +3
2684 torsion 0 1 6 19 0.000 +1 0.000 -2 0.400 +3
2685 torsion 0 1 15 34 0.000 +1 0.000 -2 0.270 +3
2686 torsion 0 1 22 2 0.000 +1 0.000 -2 0.500 +3
2687 torsion 0 1 34 2 0.000 +1 0.000 -2 0.500 +3
2688 torsion 0 1 34 34 0.000 +1 0.000 -2 0.267 +3
2689 torsion 0 2 2 4 0.000 +1 15.000 -2 0.000 +3
2690 torsion 0 2 2 15 0.000 +1 15.000 -2 2.000 +3
2691 torsion 0 2 2 34 0.000 +1 16.250 -2 2.000 +3
2692 torsion 0 2 9 3 0.000 +1 2.300 -2 0.000 +3
2693 torsion 2 2 9 0 0.000 +1 2.300 -2 0.000 +3
2694 torsion 9 2 9 0 0.000 +1 3.500 -2 0.000 +3
2695 torsion 1 2 15 0 0.000 +1 0.800 -2 0.000 +3
2696 torsion 0 2 22 1 0.000 +1 0.000 -2 0.500 +3
2697 torsion 0 2 37 20 0.000 +1 0.000 -2 0.000 +3
2698 torsion 0 2 42 20 0.000 +1 5.000 -2 0.000 +3
2699 torsion 0 3 6 20 0.000 +1 0.000 -2 0.000 +3
2700 torsion 0 3 38 20 0.000 +1 9.000 -2 0.000 +3
2701 torsion 0 3 22 22 0.000 +1 0.000 -2 0.500 +3
2702 torsion 0 6 29 300 0.000 +1 5.000 -2 0.000 +3
2703 torsion 1 6 19 0 0.000 +1 0.000 -2 0.250 +3
2704 torsion 7 3 6 0 0.000 +1 9.000 -2 0.000 +3
2705 torsion 66 3 66 0 0.000 +1 9.000 -2 0.000 +3
2706 torsion 1 22 30 0 0.000 +1 6.000 -2 0.000 +3
2707 torsion 2 22 30 0 0.000 +1 6.000 -2 0.000 +3
2708 torsion 5 22 30 0 0.000 +1 6.000 -2 0.000 +3
2709 torsion 0 15 15 20 0.000 +1 0.000 -2 0.000 +3
2710 torsion 1 6 26 0 0.000 +1 8.000 -2 0.000 +3
2711 torsion 21 6 26 0 0.000 +1 8.000 -2 0.000 +3
2712 torsion 20 7 18 0 0.000 +1 0.500 -2 0.000 +3
2713 torsion 1 8 26 0 0.000 +1 11.000 -2 0.000 +3
2714 torsion 23 8 26 0 0.000 +1 11.000 -2 0.000 +3
2715 torsion 1 15 26 0 0.000 +1 10.000 -2 0.000 +3
2716 torsion 5 15 26 0 0.000 +1 10.500 -2 0.000 +3
2717 torsion 2 2 26 0 0.000 +1 4.000 -2 0.000 +3
2718 torsion 0 37 37 20 -0.500 +1 5.000 -2 0.000 +3
2719 torsion 0 1 1 0 0.000 +1 0.000 -2 0.350 +3
2720 torsion 0 1 2 0 0.400 +1 0.030 -2 0.500 +3
2721 torsion 0 1 3 0 0.000 +1 0.000 -2 -0.300 +3
2722 torsion 0 1 6 0 0.000 +1 0.000 -2 0.500 +3
2723 torsion 0 1 8 0 0.000 +1 0.000 -2 3.500 +3
2724 torsion 0 1 9 0 0.000 +1 0.000 -2 0.460 +3
2725 torsion 0 1 19 0 0.000 +1 0.000 -2 0.200 +3
2726 torsion 0 1 29 0 0.000 +1 0.300 -2 1.500 +3
2727 torsion 0 1 41 0 0.000 +1 0.000 -2 0.350 +3
2728 torsion 0 2 2 0 0.000 +1 15.000 -2 0.000 +3
2729 torsion 0 2 3 0 0.000 +1 1.200 -2 0.000 +3
2730 torsion 0 2 6 0 0.000 +1 1.500 -2 0.000 +3
2731 torsion 0 2 9 0 0.000 +1 2.000 -2 0.000 +3
2732 torsion 0 2 15 0 -0.600 +1 0.600 -2 -0.400 +3
2733 torsion 0 2 17 0 0.000 +1 0.600 -2 0.000 +3
2734 torsion 0 2 18 0 -0.600 +1 0.600 -2 -0.400 +3
2735 torsion 0 2 19 0 0.000 +1 0.000 -2 0.450 +3
2736 torsion 0 2 29 0 0.000 +1 3.100 -2 0.000 +3
2737 torsion 0 2 30 0 0.000 +1 4.000 -2 0.000 +3
2738 torsion 0 2 37 0 0.000 +1 10.000 -2 0.000 +3
2739 torsion 0 2 40 0 0.000 +1 1.000 -2 0.000 +3
2740 torsion 0 2 41 0 0.000 +1 10.000 -2 0.000 +3
2741 torsion 0 2 46 0 0.000 +1 10.000 -2 0.000 +3
2742 torsion 0 2 48 0 0.000 +1 2.500 -2 0.000 +3
2743 torsion 0 2 57 0 0.000 +1 15.000 -2 0.000 +3
2744 torsion 0 3 6 0 0.000 +1 1.400 -2 0.000 +3
2745 torsion 0 3 7 0 0.000 +1 20.000 -2 0.000 +3
2746 torsion 0 3 3 0 0.000 +1 3.000 -2 0.000 +3
2747 torsion 0 3 9 0 0.000 +1 4.500 -2 0.000 +3
2748 torsion 0 3 29 0 0.000 +1 2.000 -2 0.000 +3
2749 torsion 0 3 30 0 0.000 +1 2.000 -2 0.000 +3
2750 torsion 0 3 37 0 0.000 +1 5.000 -2 0.000 +3
2751 torsion 0 3 40 0 0.000 +1 1.000 -2 0.000 +3
2752 torsion 0 3 42 0 0.000 +1 20.000 -2 0.000 +3
2753 torsion 0 3 46 0 0.000 +1 10.000 -2 0.000 +3
2754 torsion 0 3 48 0 0.000 +1 15.000 -2 0.000 +3
2755 torsion 0 3 66 0 0.000 +1 10.000 -2 0.000 +3
2756 torsion 0 4 4 0 0.000 +1 0.000 -2 0.000 +3
2757 torsion 0 6 25 0 0.000 +1 0.000 -2 0.770 +3
2758 torsion 0 6 29 0 0.000 +1 3.000 -2 0.000 +3
2759 torsion 0 6 30 0 0.000 +1 15.000 -2 0.000 +3
2760 torsion 0 6 37 0 0.000 +1 15.000 -2 0.000 +3
2761 torsion 0 7 23 0 0.000 +1 0.000 -2 0.000 +3
2762 torsion 0 7 25 0 0.000 +1 0.000 -2 0.770 +3
2763 torsion 0 7 41 0 0.000 +1 20.000 -2 0.000 +3
2764 torsion 0 8 8 0 0.000 +1 0.000 -2 1.000 +3
2765 torsion 0 8 18 0 0.000 +1 0.000 -2 2.000 +3
2766 torsion 0 9 9 0 0.000 +1 14.000 -2 0.000 +3
2767 torsion 0 9 15 0 0.000 +1 4.000 -2 0.000 +3
2768 torsion 0 9 18 0 0.000 +1 0.000 -2 2.000 +3
2769 torsion 0 9 26 0 0.000 +1 7.000 -2 0.000 +3
2770 torsion 0 9 30 0 0.000 +1 15.000 -2 0.000 +3
2771 torsion 0 9 37 0 0.000 +1 6.000 -2 0.000 +3
2772 torsion 0 15 15 0 0.000 +1 -7.600 -2 1.700 +3
2773 torsion 0 15 37 0 0.000 +1 -7.600 -2 1.700 +3
2774 torsion 0 19 19 0 0.000 +1 0.000 -2 0.300 +3
2775 torsion 0 22 22 0 0.200 +1 0.200 -2 0.000 +3
2776 torsion 0 35 35 0 0.000 +1 -8.000 -2 0.000 +3
2777 torsion 0 37 37 0 0.500 +1 15.000 -2 0.000 +3
2778 torsion 0 41 48 0 0.000 +1 15.000 -2 0.000 +3
2779 torsion 0 41 42 0 0.000 +1 20.000 -2 0.000 +3
2780 torsion 0 41 66 0 0.000 +1 10.000 -2 0.000 +3
2781 torsion 0 46 63 0 0.000 +1 0.000 -2 0.000 +3
2782 torsion 0 57 57 0 0.000 +1 15.000 -2 0.000 +3
2783 torsion 0 0 9 300 0.0 +1 0. -2 0.0 +3 00NMet
2784
2785
2786
2787 ## OUT-OF-PLANE BENDING PARAMETERS (in MMX program)
2788
2789 opbend 0 2 1 0 0.600
2790 opbend 0 2 2 0 0.600
2791 opbend 0 2 3 0 0.600
2792 opbend 0 2 4 0 0.600
2793 opbend 0 2 5 0 0.600
2794 opbend 0 2 6 0 0.600
2795 opbend 0 2 7 0 0.600
2796 opbend 0 2 8 0 0.600
2797 opbend 0 2 9 0 0.800
2798 opbend 0 2 15 0 0.600
2799 opbend 0 2 29 0 0.600
2800 opbend 0 2 30 0 0.600
2801 opbend 0 2 37 0 0.600
2802 opbend 0 2 38 0 0.600
2803 opbend 0 2 41 0 0.600
2804 opbend 0 2 48 0 0.600
2805 opbend 0 3 1 0 0.600
2806 opbend 0 3 2 0 0.600
2807 opbend 0 3 3 0 0.600
2808 opbend 0 3 4 0 0.600
2809 opbend 0 3 5 0 0.600
2810 opbend 0 3 6 0 0.600
2811 opbend 0 3 7 0 0.600
2812 opbend 0 3 8 0 0.600
2813 opbend 0 3 9 0 0.600
2814 opbend 0 3 66 0 0.600
2815 opbend 0 7 3 0 0.600
2816 opbend 0 7 20 0 0.100
2817 opbend 0 9 1 0 0.140
2818 opbend 0 9 2 0 0.140
2819 opbend 0 9 3 0 0.140
2820 opbend 0 9 4 0 0.140
2821 opbend 0 9 5 0 0.140
2822 opbend 0 9 6 0 0.140
2823 opbend 0 9 7 0 0.140
2824 opbend 0 9 8 0 0.140
2825 opbend 0 9 9 0 0.140
2826 opbend 0 9 23 0 0.140
2827 opbend 0 9 37 0 0.140
2828 opbend 0 2 19 0 0.600
2829 opbend 0 2 25 0 0.600
2830 opbend 0 2 67 0 0.600
2831 opbend 0 2 22 0 0.600
2832 opbend 0 3 22 0 0.600
2833 opbend 0 6 3 0 0.300
2834 opbend 0 15 2 0 0.200
2835 opbend 0 15 20 0 0.100
2836 opbend 0 15 37 0 0.200
2837 opbend 0 30 30 0 0.600
2838 opbend 0 37 1 0 0.140
2839 opbend 0 37 2 0 0.140
2840 opbend 0 37 9 0 0.140
2841 opbend 0 37 15 0 0.140
2842 opbend 0 37 20 0 0.140
2843 opbend 0 37 37 0 0.140
2844 opbend 0 38 20 0 0.140
2845 opbend 0 41 2 0 0.400
2846 opbend 0 41 24 0 0.400
2847 opbend 0 41 66 0 0.400
2848 opbend 0 48 2 0 0.600
2849 opbend 0 48 5 0 0.600
2850 opbend 0 57 1 0 0.600
2851 opbend 0 57 2 0 0.600
2852 opbend 0 57 3 0 0.600
2853 opbend 0 57 4 0 0.600
2854 opbend 0 57 5 0 0.600
2855 opbend 0 57 6 0 0.600
2856 opbend 0 57 7 0 0.600
2857 opbend 0 57 8 0 0.600
2858 opbend 0 57 9 0 0.600
2859 opbend 0 66 3 0 0.200
2860 opbend 0 66 20 0 0.200
2861 opbend 0 66 41 0 0.200
2862 opbend 0 2 0 0 0.600
2863 opbend 0 3 0 0 0.800
2864 opbend 0 9 0 0 0.450
2865 opbend 0 6 0 0 0.300
2866 opbend 0 15 0 0 0.400
2867 opbend 0 26 0 0 0.600
2868 opbend 0 29 0 0 0.200 // 0.200
2869 opbend 0 30 0 0 0.600 // 0.140
2870 opbend 0 37 0 0 0.140
2871 opbend 0 40 0 0 0.600
2872 opbend 0 48 48 0 0.600
2873 opbend 0 48 0 0 0.010
2874 opbend 0 300 0 0 0.600
2875 opbend 0 301 0 0 0.600
2876 opbend 0 302 0 0 0.600
2877 opbend 0 61 0 0 .8 //added for metals
2878
2879
2880 ## STRETCH-BEND PARAMETERS
2881
2882 strbnd 0 1 0 0.120 0.090 0.000
2883 strbnd 0 2 0 0.120 0.090 0.000
2884 strbnd 0 3 0 0.120 0.090 0.000
2885 strbnd 0 4 0 0.120 0.090 0.000
2886 strbnd 0 6 0 0.120 0.090 0.000
2887 strbnd 0 8 0 0.120 0.090 0.000
2888 strbnd 0 9 0 0.120 0.090 0.000
2889 strbnd 0 15 0 0.250 -0.400 0.000
2890 strbnd 0 16 0 0.250 -0.400 0.000
2891 strbnd 0 17 0 0.250 -0.400 0.000
2892 strbnd 0 18 0 0.250 -0.400 0.000
2893 strbnd 0 19 0 0.200 0.060 0.000
2894 strbnd 0 22 0 0.120 0.090 0.000
2895 strbnd 0 25 0 0.200 0.060 0.000
2896 strbnd 0 26 0 0.120 0.090 0.000
2897 strbnd 0 27 0 0.120 0.090 0.000
2898 strbnd 0 29 0 0.120 0.090 0.000
2899 strbnd 0 30 0 0.120 0.090 0.000
2900 strbnd 0 34 0 0.250 0.000 0.000
2901 strbnd 0 37 0 0.120 0.090 0.000
2902 strbnd 0 38 0 0.120 0.090 0.000
2903 strbnd 0 39 0 0.120 0.090 0.000
2904 strbnd 0 41 0 0.120 0.090 0.000
2905 strbnd 0 48 0 0.120 0.090 0.000
2906 strbnd 0 67 0 0.200 0.060 0.000
2907
2908 ## Start of Pi Parameters
2909 ##
2910
2911 picorrect 0.099708 0.05899 0.21394 0.14318 1.05094 1.44214
2912
2913 ## Pi atom parameters
2914 // q ionize repulsion
2915 // emz zor zz w1 w2 w3 qp
2916 piatom 2 1.0 -11.160 11.080 3.25 3.25 0.841 5.486 -15.172 4
2917 piatom 3 1.0 -11.160 11.080 3.25 3.25 0.841 5.486 -15.172 4
2918 piatom 4 1.0 -11.160 11.080 3.25 3.25 0.841 5.486 -15.172 4
2919 piatom 6 2.0 -17.600 16.342 4.55 4.55 -0.530 19.342 -58.011 6
2920 piatom 7 1.0 -17.210 14.520 4.55 4.55 -0.575 18.748 -56.187 6
2921 piatom 9 2.0 -13.145 17.210 3.84 3.90 1.301 6.9425 -35.698 5
2922 piatom 10 1.0 -14.120 12.340 3.84 3.90 1.153 4.193 -19.800 5
2923 piatom 15 2.383 -15.800 11.920 3.452 3.90 1.301 2.528 -16.549 6
2924 #piatom 15 2.0 -15.800 11.920 3.842 3.90 1.301 2.528 -17.698 6
2925 piatom 29 1.0 -11.160 11.080 3.25 3.25 0.841 5.486 -15.172 4
2926 piatom 30 0.0 -11.160 11.080 3.25 3.25 0.841 5.486 -15.172 4
2927 piatom 37 1.0 -14.120 12.340 3.84 3.90 1.153 4.193 -19.800 5
2928 piatom 38 1.0 -14.120 12.340 3.84 3.90 1.153 4.193 -19.800 6
2929 piatom 41 2.0 -13.140 17.210 3.84 3.90 1.301 6.9425 -35.698 5
2930 piatom 42 2.0 -17.210 14.520 4.55 4.55 -0.575 18.748 -56.187 6
2931 piatom 46 1.0 -17.600 16.342 4.55 4.55 -0.530 19.342 -58.011 6
2932 piatom 48 2.0 -11.160 11.080 3.25 3.25 0.841 5.486 -15.172 4
2933 piatom 57 1.0 -11.160 11.080 3.25 3.25 0.841 5.486 -15.172 4
2934 piatom 66 1.5 -17.210 14.520 4.55 4.55 -0.575 18.748 -56.187 6
2935
2936 ## STRETCHING PARAMETERS
2937 ## BOND KS L0 BOND MOM SSLOPE TSLOPE
2938
2939 pibond 2 2 9.600 1.337 0.000 4.600 0.176
2940 //pibond 2 2 8.172 1.3404 0.000 4.583 0.2412 0.3794
2941 pibond 2 3 9.600 1.351 0.000 4.600 0.166
2942 pibond 2 4 11.200 1.310 0.200 7.790 0.156
2943 pibond 2 6 10.8 1.20 0.000 4.600 0.200
2944 pibond 2 9 10.3 1.325 0.000 4.600 0.130
2945 pibond 2 15 8.000 1.610 0.000 4.000 0.170
2946 pibond 2 29 9.600 1.337 0.000 4.600 0.176
2947 pibond 2 30 9.600 1.337 0.000 4.600 0.176
2948 pibond 2 37 10.3 1.300 0.70 4.600 0.200
2949 pibond 2 38 8.000 1.610 0.000 4.000 0.170
2950 pibond 2 46 10.8 1.200 0.000 4.600 0.200
2951 pibond 2 41 9.0 1.325 2.000 4.600 0.130
2952 pibond 2 42 10.800 1.208 0.300 4.600 0.105
2953 pibond 2 46 6.000 1.355 0.000 4.600 0.200
2954 pibond 2 48 9.600 1.337 0.000 4.600 0.176
2955 pibond 2 57 9.600 1.337 0.000 4.600 0.176
2956
2957 pibond 3 3 9.600 1.380 0.000 4.600 0.166
2958 pibond 3 4 10.000 1.310 0.000 4.600 0.166
2959 pibond 3 6 10.8 1.200 0.40 4.600 0.200
2960 pibond 3 7 7.924 1.1948 0.000 4.810 0.1955 0.0690
2961 #pibond 3 7 10.8 1.208 0.10 4.600 0.105
2962 pibond 3 9 9.604 1.2877 0.000 2.243 0.1693 -0.0174
2963 #pibond 3 9 10.3 1.345 0.80 4.600 0.130
2964 pibond 3 15 8.000 1.610 0.000 4.000 0.170
2965 pibond 3 29 4.600 1.460 0.300 4.600 0.166
2966 pibond 3 30 4.600 1.500 0.300 4.600 0.166
2967 pibond 3 37 10.1 1.270 1.800 4.600 0.130
2968 pibond 3 42 10.8 1.205 0.10 4.600 0.180
2969 pibond 3 46 5.050 1.560 0.300 4.600 0.200
2970 pibond 3 48 9.600 1.320 0.000 4.600 0.166
2971 pibond 3 66 10.8 1.208 0.10 4.600 0.105
2972
2973 pibond 4 4 15.600 1.200 0.000 8.600 0.200
2974 pibond 4 5 5.9 1.060 0.0 0.000 0.000
2975 pibond 4 6 10.8 1.200 0.000 4.600 0.200
2976 pibond 4 9 10.3 1.330 0.000 4.600 0.130
2977 pibond 4 10 18.5 1.164 0.1 4.600 0.130
2978 pibond 4 29 7.800 1.400 0.750 4.600 0.125
2979 pibond 4 30 10.800 1.400 0.000 4.600 0.125
2980 pibond 4 42 7.800 1.300 0.300 4.600 0.200
2981 pibond 4 48 8.000 1.360 0.000 4.600 0.166
2982 pibond 4 57 11.200 1.310 0.200 7.790 0.156
2983
2984 pibond 6 6 7.810 1.470 0.000 4.600 0.150
2985 pibond 6 9 7.810 1.470 0.000 4.600 0.150
2986 pibond 6 28 7.200 0.972 1.000 4.600 0.200
2987 pibond 6 29 5.500 1.380 0.000 4.600 0.200
2988 pibond 6 30 9.000 1.210 0.000 4.600 0.166
2989 #pibond 6 37 7.800 1.315 0.350 4.600 0.100
2990 pibond 6 37 7.960 1.0388 0.000 4.714 0.4332 -0.0230
2991 pibond 7 37 14.145 1.1979 -1.000 11.324 0.3053 0.0009
2992
2993 pibond 7 9 9.130 1.220 0.000 4.600 0.150
2994 #pibond 7 37 10.800 1.140 1.000 4.600 0.270
2995 pibond 7 41 10.800 1.150 2.000 4.600 0.150
2996
2997 pibond 9 9 6.100 1.350 0.000 4.600 0.150
2998 pibond 9 30 10.000 1.290 0.000 4.600 0.130
2999 pibond 9 37 10.0 1.320 0.750 4.600 0.150
3000 pibond 15 37 8.039 1.5257 0.000 4.790 0.2188 0.0136
3001 #pibond 15 37 8.000 1.575 0.000 4.000 0.170
3002 pibond 29 29 10.0 1.340 0. 4.6 0.
3003 pibond 29 37 10.3 1.300 0.70 4.600 0.200
3004 pibond 29 42 5.000 1.410 0.440 0.010 0.001
3005 pibond 37 37 10.000 1.254 0.000 4.600 0.200
3006 pibond 37 42 10.000 1.200 1.000 4.600 0.150
3007 pibond 30 30 9.600 1.337 0.000 4.600 0.176
3008 pibond 48 48 9.600 1.337 0.000 4.600 0.176
3009 pibond 41 42 10.800 1.150 2.000 4.600 0.150
3010 pibond 41 66 10.800 1.150 2.000 4.600 0.150
3011 pibond 57 57 9.600 1.337 0.000 4.600 0.176
3012
3013 ## BENDING PARAMETERS
3014 ## ANGLE KS TYPE-1 TYPE-2 TYPE-
3015 (-CR2-) (-CRH-) (-CH2-)
3016
3017 piangle 2 2 2 0.530 120.000 0.000 0.000
3018 piangle 2 2 57 0.430 120.000 0.000 0.000
3019 piangle 2 57 57 0.430 120.000 0.000 0.000
3020 piangle 57 57 57 0.430 120.000 0.000 0.000
3021 piangle 2 2 5 0.360 120.000 120.500 0.000
3022 piangle 5 57 57 0.360 120.000 120.500 0.000
3023 piangle 5 2 57 0.360 120.000 120.500 0.000
3024 piangle 1 6 2 0.770 120.000 0.000 0.000
3025 piangle 1 6 3 0.770 120.000 0.000 0.000
3026 piangle 2 6 2 0.770 120.0 0.000 0.000
3027 piangle 2 6 3 0.770 120.00 0.000 0.000
3028 piangle 2 6 5 0.770 120.000 0.000 0.000
3029 piangle 3 6 5 0.300 120.000 0.000 0.000
3030 piangle 3 6 3 0.770 120.000 0.000 0.000
3031 piangle 3 6 24 0.300 120.000 0.000 0.000
3032 piangle 2 37 2 6.373 133.767 0.000 0.000
3033 piangle 2 37 20 3.977 123.172 0.000 0.000
3034 piangle 0 2 0 0.77 120. 0. 0.
3035 piangle 0 3 0 0.5 120. 0. 0.
3036 piangle 0 4 0 0.150 180.000 0.000 0.000
3037 piangle 0 6 0 0.5 120. 0. 0.
3038 piangle 0 7 0 0.5 120. 0. 0.
3039 piangle 0 9 0 0.77 120. 0. 0.
3040 piangle 0 10 20 0.15 180. 0. 0.
3041 piangle 0 29 0 0.44 120. 0. 0.
3042 piangle 0 30 0 0.10 120. 0. 0.
3043 piangle 0 37 0 0.45 120. 0. 0.
3044 piangle 0 38 0 0.5 120. 0. 0.
3045 piangle 4 46 20 0.2 180. 0. 0.
3046 piangle 0 46 0 0.4 120. 0. 0.
3047 piangle 0 48 0 0.10 120. 0. 0.
3048 piangle 0 41 0 0.45 120. 0. 0.
3049 piangle 0 42 0 0.35 120. 0. 0.
3050 piangle 0 15 0 0.68 120. 0. 0.
3051 piangle 0 66 0 0.68 120. 0. 0.
3052
3053 ## TORSIONAL PARAMETERS
3054 ## ANGLE V1 V2 V3
3055
3056 pitorsion 1 2 2 1 -0.100 +1 12.000 -2 0.000 +3
3057 pitorsion 1 2 2 2 -0.270 +1 12.000 -2 0.000 +3
3058 pitorsion 1 2 2 5 0.000 +1 12.000 -2 0.000 +3
3059 pitorsion 2 2 2 2 0.000 +1 12.000 -2 1.000 +3
3060 pitorsion 57 57 57 57 0.000 +1 12.000 -2 1.000 +3
3061 pitorsion 2 2 2 57 0.000 +1 12.000 -2 1.000 +3
3062 pitorsion 2 2 57 57 0.000 +1 12.000 -2 1.000 +3
3063 pitorsion 2 57 57 2 0.000 +1 12.000 -2 1.000 +3
3064 pitorsion 2 2 2 5 0.000 +1 12.000 -2 0.000 +3
3065 pitorsion 2 57 57 5 0.000 +1 12.000 -2 0.000 +3
3066 pitorsion 5 2 2 5 0.000 +1 12.000 -2 0.000 +3
3067 pitorsion 5 57 57 5 0.000 +1 12.000 -2 0.000 +3
3068 pitorsion 1 2 2 3 1.000 +1 12.000 -2 0.000 +3
3069 pitorsion 2 2 2 3 1.000 +1 12.000 -2 0.000 +3
3070 pitorsion 3 2 2 3 1.000 +1 12.000 -2 0.000 +3
3071 pitorsion 3 2 2 5 0.000 +1 12.000 -2 0.000 +3
3072 pitorsion 2 2 2 9 1.000 +1 12.000 -2 0.000 +3
3073 pitorsion 5 2 2 9 0.000 +1 12.000 -2 0.000 +3
3074 pitorsion 2 2 2 37 1.550 +1 12.000 -2 1.060 +3
3075 pitorsion 5 2 2 37 0.000 +1 12.000 -2 0.000 +3
3076 pitorsion 37 2 2 37 0.000 +1 12.919 -2 0.000 -3
3077 pitorsion 2 2 9 23 0.000 +1 10.000 -2 0.000 -3
3078 pitorsion 2 2 37 2 0.000 +1 34.867 -2 0.000 -3
3079 pitorsion 3 2 37 2 0.000 +1 7.061 -2 0.000 -3
3080 pitorsion 3 2 37 20 0.000 +1 2.736 -2 0.000 -3
3081 pitorsion 2 2 37 20 0.000 +1 -2.159 -2 0.000 -3
3082 pitorsion 20 7 37 2 0.000 +1 6.000 -2 0.000 +3
3083 pitorsion 20 7 37 20 0.000 +1 6.000 -2 0.000 +3
3084 pitorsion 2 15 37 2 0.000 +1 6.000 -2 0.000 +3
3085 pitorsion 2 15 37 20 0.000 +1 6.000 -2 0.000 +3
3086 pitorsion 20 15 37 20 0.000 +1 6.000 -2 0.000 +3
3087
3088 pitorsion 0 2 2 0 0.0 +1 12.0 -2 0.0 +3
3089 pitorsion 0 2 3 0 0.0 +1 7.0 -2 0.0 +3
3090 pitorsion 0 2 4 0 0.0 +1 3.0 -2 0.0 +3
3091 pitorsion 0 2 6 0 0.0 +1 5.0 -2 0.0 +3
3092 pitorsion 0 2 9 0 0.0 +1 10.0 -2 0.0 +3
3093 pitorsion 0 2 15 0 0.0 +1 5.0 -2 0.0 +3
3094 pitorsion 0 2 29 0 0.0 +1 12.0 -2 0.0 +3
3095 pitorsion 0 2 30 0 0.0 +1 12.0 -2 0.0 +3
3096 pitorsion 0 2 37 0 0.0 +1 12.0 -2 0.0 +3
3097 pitorsion 0 2 38 0 0.0 +1 5.0 -2 0.0 +3
3098 pitorsion 0 2 41 0 0.0 +1 10.0 -2 0.0 +3
3099 pitorsion 0 2 42 0 0.0 +1 12.0 -2 0.0 +3
3100 pitorsion 0 2 48 0 0.0 +1 12.0 -2 0.0 +3
3101 pitorsion 0 2 57 0 0.0 +1 12.0 -2 0.0 +3
3102 pitorsion 0 3 3 0 0.0 +1 8.0 -2 0.0 +3
3103 pitorsion 0 3 6 0 0.0 +1 2.0 -2 0.0 +3
3104 pitorsion 0 3 7 0 0.0 +1 8.0 -2 0.0 +3
3105 pitorsion 0 3 9 0 0.0 +1 10.0 -2 0.0 +3
3106 pitorsion 0 3 15 0 0.0 +1 8.0 -2 0.0 +3
3107 pitorsion 0 3 29 0 0.0 +1 12.0 -2 0.0 +3
3108 pitorsion 0 3 30 0 0.0 +1 12.0 -2 0.0 +3
3109 pitorsion 0 3 37 0 0.0 +1 12.0 -2 0.0 +3
3110 pitorsion 0 3 48 0 0.0 +1 12.0 -2 0.0 +3
3111 pitorsion 0 3 57 0 0.0 +1 12.0 -2 0.0 +3
3112 pitorsion 0 3 66 0 0.0 +1 8.0 -2 0.0 +3
3113 pitorsion 0 30 30 0 0.0 +1 12.0 -2 0.0 +3
3114 pitorsion 0 41 66 0 0.0 +1 8.0 -2 0.0 +3
3115 pitorsion 0 48 48 0 0.0 +1 12.0 -2 0.0 +3
3116 pitorsion 0 57 57 0 0.0 +1 12.0 -2 0.0 +3
3117
3118
3119 HEAT PARAMETERS
3120
3121 BOND ENTHALPY ENTROPY
3122 Normal Strainless
3123 BDHF 1 1 C-C SP3 SP3 -0.004 0.493 -16.400
3124 BDHF 1 2 C-C SP2 SP3 0.170 -0.105 -14.300
3125 BDHF 1 3 C-C SP3 SP2 C=O -3.000 -4.000 -0.600
3126 BDHF 1 4 C-C SP-SP3 -1.811 -1.459 999.000
3127 BDHF 1 5 C-H ALIPHATIC -3.205 -3.125 12.900
3128 BDHF 1 6 C-O ETHER & ALC. -15.668 -14.701 -4.000
3129 BDHF 1 8 C-N AMINE 6.117 6.839 -12.800
3130 BDHF 1 9 N-C AMIDE-CSP3 6.500 0.00 999.000
3131 BDHF 1 11 C-F -48.250 -48.30 16.900
3132 BDHF 1 12 C-CL -12.485 -12.270 19.700
3133 BDHF 1 13 C-BR -0.861 -0.562 22.650
3134 BDHF 1 14 C-I 11.860 12.090 24.650
3135 BDHF 1 15 C-S SULFIDE 4.663 4.860 -5.000
3136 BDHF 1 17 C-SO SULFOXIDE 4.500 0.00 0.000
3137 BDHF 1 18 C-SO2 Sulfone -20.000 0.00 0.000
3138 BDHF 1 19 C-SI 0.000 0.00 999.000
3139 BDHF 1 22 C-C TO CYCLO C3 -2.633 0.493 999.000
3140 BDHF 1 25 P-C PHOSPHINE-C 1.900 0.00 999.000
3141 BDHF 1 29 C-C. TO RADICAL 13.900 0.00 999.000
3142 BDHF 1 30 C-C+ 56.000 0.00 999.000
3143 BDHF 1 37 N-C IMINE-CSP3 6.500 0.00 999.000
3144 BDHF 1 36 C-D ALIPHATIC -2.335 0.00 3.600
3145 BDHF 1 41 +N-C SP3 43.500 0.00 999.000
3146 BDHF 1 40 C-C SP2 SP3 0.170 -0.105 -14.300
3147 BDHF 1 42 -O-C SP3 ALKOXID -30.400 0.00 999.000
3148 BDHF 1 46 +O-C SP3 50.000 0.00 999.000
3149 BDHF 1 48 C-C: SP3 C-C- 15.600 0.00 999.000
3150 BDHF 1 56 C-C SP3 SP3(C4) -0.004 0.493 -16.400
3151 BDHF 1 57 C-C SP2 SP3 0.170 -0.105 -14.300
3152 BDHF 2 2 C=C SP2 SP2 22.840 22.94 0.000
3153 BDHF 2 3 OC-C SP2 RE=4.5 -4.500 0.00 999.000
3154 BDHF 2 4 C=C SP2 SP 50.000 0.00 999.000
3155 BDHF 2 5 C-H OLEFINIC -3.205 -3.125 13.800
3156 BDHF 2 6 C-O CSP2 O -17.200 0. 999.000
3157 BDHF 2 9 C-N 2 9 ENAMINE -7.000 0.00 999.000
3158 BDHF 2 11 F-CSP2 -44.000 0.00 18.600
3159 BDHF 2 12 CL-CSP2 -8.000 0.00 21.200
3160 BDHF 2 13 BR-CSP2 4.200 0.00 24.100
3161 BDHF 2 14 I-CSP2 17.700 0.00 26.100
3162 BDHF 2 18 SO2-C(SP2) -27.500 0.00 999.000
3163 BDHF 2 19 SI-C(SP2) 0.000 0.00 999.000
3164 BDHF 2 22 C-C TO CYCLO C3 -3.000 0.00 999.000
3165 BDHF 2 15 S-C SP2 3.000 0.00 5.000
3166 BDHF 2 29 .C-C SP2 RE=12.5 -3.000 0.00 999.000
3167 BDHF 2 36 C-D OLEFINIC -2.287 0.00 999.000
3168 BDHF 2 37 C=N IMINE 27.500 0.00 999.000
3169 BDHF 2 41 +N=C SP2 106.400 0.00 999.000
3170 BDHF 2 46 C=O+ 99.000 0.00 999.000
3171 BDHF 2 48 :C-CSP2 -8.700 0.00 999.000
3172 BDHF 2 56 C-C SP2 SP3 0.170 -0.105 -14.300
3173 BDHF 2 57 C=C SP2 SP2 4Ring 26.840 22.94 0.000
3174 BDHF 3 5 C-H ALDEHYDE -2.500 -3.125 26.800
3175 BDHF 3 6 C-O ESTER & ACID -33.690 -38.246 9.800
3176 BDHF 3 7 C=O -25.000 -23.878 -2.300
3177 BDHF 3 9 OC-N AMIDE -17.500 0.00 999.000
3178 BDHF 3 22 O=C-C OFCYCLO C3 0.000 0. 999.000
3179 BDHF 3 29 .C-CO RE=8.0 1.500 0.00 999.000
3180 BDHF 3 36 C-D ALDEHYDE -2.265 0.00 999.000
3181 BDHF 3 37 O=C-N= RE=6.5 0.000 0.00 999.000
3182 BDHF 3 42 -O-CO CARBOXYLAT -100.000 0.00 999.000
3183 BDHF 3 48 :C-CO -44.800 0.00 999.000
3184 BDHF 3 66 -O-CO CARBOXYLAT -62.500 0.00 999.000
3185 BDHF 4 4 C C SP-SP 59.015 58.678 999.000
3186 BDHF 4 5 C-H ACETYLENIC -3.205 -3.125 999.000
3187 BDHF 4 7 O=C SP2 SP -10.000 0.00 999.000
3188 BDHF 4 10 N:::C- CYANO 29.000 0.00 999.000
3189 BDHF 4 48 :C-CSP -29.000 0.00 999.000
3190 BDHF 4 36 C-D ACETYLENIC -2.205 0.00 999.000
3191 BDHF 5 15 S-H SULFIDE -1.472 -1.360 27.000
3192 BDHF 5 19 SI-H 0.000 0.00 999.000
3193 BDHF 5 22 H-C TO CYCLO C3 -3.300 -3.125 999.000
3194 BDHF 5 25 P-H PHOSPHINE-H 0.600 0.00 999.000
3195 BDHF 5 29 H-C. TO RADICAL 11.000 0.00 999.000
3196 BDHF 5 30 H-C+ 86.300 0.00 999.000
3197 BDHF 5 48 H-C: 5 38 ANION 12.000 0.00 999.000
3198 BDHF 5 56 C-H ALIPHATIC -3.205 -3.25 12.900
3199 BDHF 5 57 C-H OLEFINIC -3.250 0.00 12.900
3200 BDHF 6 6 O-O PEROXY 20.000 0.00 21.500
3201 BDHF 6 21 O-H ALCOHOL -25.718 -26.758 24.000
3202 BDHF 6 22 O-C 6 22 c-C3 -15.500 0.00 999.000
3203 BDHF 6 24 O-H CARBOXYLIC A -29.781 -27.742 24.000
3204 BDHF 6 28 O-H VINYL ALC. -25.718 0. 24.000
3205 BDHF 6 29 :O-C. -17.000 0.00 999.000
3206 BDHF 6 30 :O-C+ 20.000 0.00 999.000
3207 BDHF 6 36 O-D -24.833 0.00 999.000
3208 BDHF 6 37 -O-N= 2.600 0.00 999.000
3209 BDHF 6 48 :O-C- 0.000 0.00 999.000
3210 BDHF 7 7 DIOXYGEN 0.000 0.00 999.000
3211 BDHF 7 17 S=O SULFOXIDE -14.500 0.00 2.000
3212 BDHF 7 18 S=O SULFONE -15.000 0.00 2.000
3213 BDHF 7 37 O=N- 20.000 0.00 999.000
3214 BDHF 7 41 O=N+ -3.000 0.00 999.000
3215 BDHF 8 8 N-N HYDRAZINE 27.300 0.00 999.000
3216 BDHF 8 22 N-C 8 22 c-C3 4.500 0.00 999.000
3217 BDHF 8 23 N-H AMINE -2.163 -2.405 17.700
3218 BDHF 9 23 N-H 9 23 SP2N-H 2.000 0.00 999.000
3219 BDHF 9 30 :N-C+ 1.400 0.00 999.000
3220 BDHF 10 10 DINITROGEN 0.000 0.00 999.000
3221 BDHF 15 15 S-S DISULFIDE 11.100 0.00 11.600
3222 BDHF 22 22 C-C IN CYCLO C3 -0.429 0.493 999.000
3223 BDHF 22 29 C-C. c-C3 C.RE=0 12.500 0.00 999.000
3224 BDHF 22 37 =N-CYCLOPROPYL 4.000 0.00 999.000
3225 BDHF 22 41 =+N-CYCLOPROPYL 43.500 0.00 999.000
3226 BDHF 22 30 C-C+ c-C3 RE=12 44.000 0.00 999.000
3227 BDHF 22 36 C-D CYCLOPROPANE -2.404 0.00 999.000
3228 BDHF 22 48 C-C: c-C3 RE=0 12.000 0.00 999.000
3229 BDHF 23 37 N-H IMINE-H 2.000 0.00 999.000
3230 BDHF 24 41 +N-H 39.000 0.00 999.000
3231 BDHF 24 46 +O-H(type 24) 46.300 0.00 999.000
3232 BDHF 28 41 +N-H 39.000 0.00 999.000
3233 BDHF 29 36 .C-D RADICAL 12.425 0.00 999.000
3234 BDHF 30 36 +C-D CATION 87.218 0.00 999.000
3235 BDHF 37 37 N=N AZO 41.000 0.00 999.000
3236 BDHF 40 40 C-C SP2 BENZENE 4.600 0.00 999.000
3237 BDHF 41 42 O-N+ AMINE OXIDE -54.700 0.00 999.000
3238 BDHF 41 66 O-N+ AMINE OXIDE -29.000 0.00 999.000
3239 BDHF 56 56 C-C SP3 SP3(4 Mem) -0.004 0.493 -16.400
3240 BDHF 56 57 C-C SP3 SP2(4 Mem) 0.170 0.00 -16.400
3241 BDHF 57 57 C-C SP2 SP2(4 Mem) 22.840 22.94 0.000
3242 BDHF 99 99 0.000 0.00 999.000
3243
3244
3245 IT STRUCTURAL FEATURE HEAT CONTRIBUTION
3246 central attached
3247 EVHF 1 1 1 1 1 NEO (ALKANE) -0.707
3248 EVHF 1 1 1 1 5 ISO (ALKANE) 0.078
3249 EVHF 1 1 1 1 6 O - TERT CSP3 -4.830
3250 EVHF 1 1 1 1 8 N - TERT CSP3 -2.001
3251 EVHF 1 1 1 1 11 TERT-FLUORIDE 0.000
3252 EVHF 1 1 1 1 12 TERT-CHLORIDE -2.685
3253 EVHF 1 1 1 1 13 TERT-BROMIDE -2.759
3254 EVHF 1 1 1 1 14 TERT-IODIDE -0.850
3255 EVHF 1 1 1 1 15 S - TERT CSP3 -1.197
3256 EVHF 1 1 1 5 6 O - SEC CSP3 -2.355
3257 EVHF 1 1 1 5 8 N - SEC CSP3 -1.065
3258 EVHF 1 1 1 5 11 SEC-FLUORIDE 0.640
3259 EVHF 1 1 1 5 12 SEC-CHLORIDE -0.980
3260 EVHF 1 1 1 5 13 SEC-BROMIDE -1.639
3261 EVHF 1 1 1 5 14 SEC-IODIDE 0.157
3262 EVHF 1 1 1 5 15 S - SEC CSP3 -0.551
3263 EVHF 1 1 1 6 6 O-CR2 O -13.950
3264 EVHF 1 1 1 6 12 O-CR2 CL R=H,C 0.000
3265 EVHF 1 1 5 5 5 C(SP3)-METHYL -1.510
3266 EVHF 1 1 5 5 15 SULFIDE ETHYL -0.611
3267 EVHF 1 1 5 6 6 O-CHR-O -10.000
3268 EVHF 1 5 6 6 6 O-CH -O2 -23.000
3269 EVHF 1 1 5 6 12 O-CR2 CL R=H,C 0.000
3270 EVHF 1 5 5 5 6 OXYGEN METHYL 0.907
3271 EVHF 1 5 5 6 6 O-CH2 O -8.000
3272 EVHF 1 5 5 5 8 AMINE METHYL -0.217
3273 EVHF 1 5 5 5 11 METHYL FLUORIDE 0.000
3274 EVHF 1 5 5 5 12 METHYL CHLORIDE 0.345
3275 EVHF 1 5 5 5 13 METHYL BROMIDE -0.599
3276 EVHF 1 5 5 5 14 METHYL IODIDE -8.130
3277 EVHF 1 5 5 6 12 O-CR2 CL R=H,C 0.000
3278 EVHF 1 5 5 5 18 SO2-Methyl -2.000
3279 EVHF 1 5 5 5 19 SI-METHYL 0.000
3280 EVHF 1 0 0 6 6 GEN. ANOMERIC EFFECT -10.000
3281 EVHF 1 0 0 11 11 SP3 GEM.DIFLUORIDE -10.000
3282 EVHF 2 0 1 1 2 ISO (ALKENE) -1.280
3283 EVHF 2 1 1 1 1 C(SP2)-TERT-C(SP3) 0.600
3284 EVHF 2 0 2 2 41 SP2 C = +NO- OR +NC- -34.000
3285 EVHF 4 1 5 5 5 C(SP)-METHYL -1.360
3286 EVHF 8 0 1 1 23 SEC AMINE 1.189
3287 EVHF 8 0 1 1 1 TERT AMINE -1.929
3288 EVHF 29 0 1 5 5 C.-Methyl -1.700
3289 EVHF 29 0 1 1 5 C.-Methyl -3.400
3290 EVHF 29 0 1 1 1 C.-Methyl -5.100
3291 EVHF 30 0 1 1 5 SEC-CATION 10.000
3292 EVHF 30 0 1 1 1 TERT-CATION 23.000
3293 EVHF 301 1 5 5 5 ME-CARBONYL -2.000
3294 EVHF 301 1 1 1 5 SEC-CARBONYL -0.500
3295 EVHF 301 1 1 1 1 TERT-CARBONYL -1.300
3296 #
3297 EVHF 0 0 22 22 22 CYCLOPROPANE RINGS 26.625
3298 EVHF 0 56 56 56 56 Cyclobutane Rings 0.000
3299 EVHF 0 55 55 55 55 Cyclopentane Rings 0.000
3300 EVHF 22 22 22 22 22 BICYCLOC4 BRGHD CORR 4.000
3301 EVHF 0 6 1 1 6 O-C-C-O 1.515
3302 EVHF 0 6 1 1 8 O-C-C-N 0.000
3303 EVHF 0 1 8 1 8 C-N-C-N 0.000
3304 EVHF 0 8 1 1 8 N-C-C-N 0.609
3305 EVHF 0 2 2 2 2 C=C-C=C -25.330
3306 EVHF 0 0 2 22 22 SP2 C 3 RING CORR -9.000
3307 EVHF 0 0 2 2 22 -C=C- 3 RING CORR -8.000
3308 EVHF 0 0 2 22 37 C=N IN 3 RING CORR -4.000
3309
3310 Parameters for bonds in PI Calculation
3311
3312 # TYPE I - TYPE J DESCRIPTION CONTRIBUTIONS AA BB CCC
3313
3314 PIHF 2 2 C=C DELOCALIZED 11.200 -40.000 -6.400 250.000
3315 PIHF 4 4 -C:::C- DELOCALIZED 61.000 -40.000 -6.400 250.000
3316 PIHF 2 4 =C-C::: DELOCALIZED 0.000 -40.000 -6.400 250.000
3317 PIHF 2 3 C-CO DELOCALIZED 0.000 -40.000 -6.400 250.000
3318 PIHF 3 7 O=C DELOCALIZED -23.500 -34.400 -5.500 215.000
3319 PIHF 2 9 :N-C DELOCALIZED 0.000 0.000 -18.500 0.000
3320 PIHF 2 29 .C-C DELOCALIZED 1.000 -40.000 -6.400 250.000
3321 PIHF 2 30 +C-C DELOCALIZED 55.000 0.000 -29.000 0.000
3322 PIHF 2 48 :C-C DELOCALIZED 15.600 0.000 -30.000 0.000
3323 PIHF 2 37 N=C DELOCALIZED 27.500 -12.000 -3.000 108.000
3324 ###PIHF 10 2 37 N=C DELOCALIZED 26.000 -12.000 -3.000 108.000
3325 PIHF 2 6 :O-C DELOCALIZED -12.600 0.000 -27.000 0.000
3326 PIHF 6 30 +C-O: DELOCALIZED 30.000 0.000 -10.000 0.000
3327 PIHF 9 30 +C-N: DELOCALIZED 15.000 0.000 -15.000 0.000
3328 PIHF 3 9 :N-CO DELOCALIZED 0.000 0.000 -17.000 0.000
3329 PIHF 3 6 :O-CO DELOCALIZED -20.000 0.000 -35.000 0.000
3330 PIHF 3 48 :C-CO DELOCALIZED 15.600 0.000 -47.000 0.000
3331 PIHF 2 42 C=C-OXY ANION DELOC -27.400 0.000 -23.300 0.000
3332 PIHF 2 41 +N=C DELOCALIZED 106.400 -31.250 -5.000 195.300
3333 PIHF 4 10 N:::C CYANO DELOC 29.000 -31.250 -5.000 195.300
3334 PIHF 7 41 O=N+ DELOCALIZED -3.000 -31.250 -5.000 195.300
3335 PIHF 37 37 N=N AZO DELOCALIZED 38.000 -12.000 -3.000 108.000
3336 PIHF 3 37 O=C-N= DELOCALIZED 6.500 0.000 -20.000 0.000
3337 PIHF 41 42 +N-O- DELOCALIZED -30.000 0.000 -29.000 0.000
3338 PIHF 3 42 OC-O- DELOCALIZED -25.000 0.000 -29.000 0.000
3339 PIHF 2 46 +O=C(type 2) DELOC 127.000 -40.000 -6.400 250.000
3340 PIHF 3 66 O=C-O Delocalized -24.250 -17.200 -17.250 107.500
3341 PIHF 41 66 O=N+-O Delocalized -16.500 -15.630 -28.000 97.650
3342 PIHF 57 57 C=C DELOCALIZED 11.200 -40.000 -6.400 250.000
3343