Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Default parameter sets for semi empirical models: sep%...
10 : !> ass, asp, app, a.u. parameters for the SCP-NDDO calculations
11 : !> ad, am, aq, a.u. parameters for the multipole approximation to
12 : !> dd, qq a.u. the two-centre, two-electron integrals.
13 : !> alp A**(-1) the exponents used to calculate the core-core
14 : !> repulsion terms.
15 : !> beta eV parameters for the two-centre, one-electron core
16 : !> resonance integrals.
17 : !> z the CORE charge on each element.
18 : !> eheat kcal/mol the experimental heat of formation for each element.
19 : !> eisol eV the calculated electronic energies for each element.
20 : !> fn1 A*eV AM1/PM3 specific parameters
21 : !> fn2 A**(-2) for the core-core repulsion
22 : !> fn3 A interaction.
23 : !> pre eV PDDG function
24 : !> d A PDDG function
25 : !> bfn1-3 special core-core interactions
26 : !>
27 : !> gdd, gpd, gsd, eV parameters for the Coulomb and exchange one-centre,
28 : !> gp2, gpp, gsp, eV two-electron integrals.
29 : !> gss, hsp eV
30 : !> uss, upp, udd eV electron kinetic energy integrals.
31 : !> sto_exponents a.u. the Slater exponents of the basis functions.
32 : !>
33 : !> all dimensions will be converted to a.u. at the end of the routines
34 : !> \par History
35 : !> BK (12.10.2004)
36 : !> JGH (36.03.2006) added PDDG function
37 : !> Samuele Giani - Teo (28.01.2008) : Parameters for PM6
38 : !> Troy Van Voorhis (12.03.2015): Parameters for PM6-FM
39 : !> Teodoro Laino [tlaino] - 03.2008 - University of Zurich: preparing for d-orbitals
40 : !> \author JGH (14.08.2004)
41 : ! **************************************************************************************************
42 : MODULE semi_empirical_parameters
43 :
44 : USE input_constants, ONLY: &
45 : do_method_am1, do_method_mndod, do_method_pchg, do_method_pdg, do_method_pm3, &
46 : do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rm1
47 : USE kinds, ONLY: dp
48 : USE periodic_table, ONLY: ptable
49 : USE physcon, ONLY: angstrom,&
50 : evolt,&
51 : kcalmol
52 : USE semi_empirical_par_utils, ONLY: calpar,&
53 : convert_param_to_cp2k,&
54 : valence_electrons
55 : USE semi_empirical_types, ONLY: semi_empirical_type
56 : #include "./base/base_uses.f90"
57 :
58 : IMPLICIT NONE
59 :
60 : PRIVATE
61 :
62 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'semi_empirical_parameters'
63 :
64 : INTEGER, PARAMETER, PRIVATE :: nelem = 106
65 :
66 : REAL(KIND=dp), DIMENSION(0:nelem, 0:nelem) :: xab_pm6, aab_pm6, xab_pm6fm, aab_pm6fm
67 :
68 : PUBLIC :: mndo_default_parameter, &
69 : am1_default_parameter, &
70 : rm1_default_parameter, &
71 : pdg_default_parameter, &
72 : pm3_default_parameter, &
73 : pm6_default_parameter, &
74 : pm6fm_default_parameter, &
75 : pcharge_default_parameter, &
76 : pnnl_default_parameter
77 :
78 : CONTAINS
79 :
80 : ! **************************************************************************************************
81 : !> \brief Default parameter sets for semi empirical models: POINT_CHARGE
82 : !> \param sep ...
83 : !> \param z ...
84 : ! **************************************************************************************************
85 1724 : SUBROUTINE pcharge_default_parameter(sep, z)
86 : TYPE(semi_empirical_type), POINTER :: sep
87 : INTEGER :: z
88 :
89 1724 : sep%typ = do_method_pchg
90 1724 : sep%name = "CLASSICAL"
91 1724 : sep%eheat = 0.0_dp
92 1724 : sep%z = z
93 1724 : sep%defined = .TRUE.
94 1724 : CALL valence_electrons(sep, extended_basis_set=.FALSE.)
95 :
96 1724 : END SUBROUTINE pcharge_default_parameter
97 :
98 : ! **************************************************************************************************
99 : !> \brief Default parameter sets for semi empirical models: MNDO
100 : !> \param sep ...
101 : !> \param z ...
102 : !> \param itype ...
103 : ! **************************************************************************************************
104 138 : SUBROUTINE mndo_default_parameter(sep, z, itype)
105 : TYPE(semi_empirical_type), POINTER :: sep
106 : INTEGER, INTENT(IN) :: z, itype
107 :
108 138 : sep%typ = itype
109 138 : sep%name = ptable(z)%name
110 138 : sep%eheat = ptable(z)%heat_of_formation/kcalmol
111 138 : sep%z = z
112 :
113 0 : SELECT CASE (z)
114 : CASE DEFAULT
115 0 : CPABORT("invalid atomic number")
116 : CASE (0)
117 0 : sep%defined = .TRUE.
118 : CASE (1)
119 : !Hydrogen
120 54 : sep%defined = .TRUE.
121 54 : sep%alp = 2.5441341_dp
122 54 : sep%beta(0) = -6.9890640_dp
123 54 : sep%sto_exponents(0) = 1.3319670_dp
124 54 : sep%uss = -11.9062760_dp
125 54 : sep%gss = 12.8480000_dp
126 54 : sep%ass = 1.0e-16_dp
127 54 : sep%asp = 1.0e-16_dp
128 54 : sep%app = 1.0e-16_dp
129 : CASE (2)
130 : CASE (3)
131 : !Lithium
132 0 : sep%defined = .TRUE.
133 0 : sep%alp = 1.2083987_dp
134 0 : sep%beta(0) = -0.1904126_dp
135 0 : sep%beta(1) = -0.1904126_dp
136 0 : sep%sto_exponents(0) = 0.4296141_dp
137 0 : sep%sto_exponents(1) = 0.7554884_dp
138 0 : sep%uss = -4.8578570_dp
139 0 : sep%upp = -2.0266084_dp
140 0 : sep%gss = 7.5947069_dp
141 0 : sep%gsp = 6.7259856_dp
142 0 : sep%gpp = 8.6596829_dp
143 0 : sep%gp2 = 3.8714751_dp
144 0 : sep%hsp = 5.0003381_dp
145 : CASE (4)
146 : !Beryllium
147 0 : sep%defined = .TRUE.
148 0 : sep%uss = -16.6023780_dp
149 0 : sep%upp = -10.7037710_dp
150 0 : sep%beta(0) = -4.0170960_dp
151 0 : sep%beta(1) = -4.0170960_dp
152 0 : sep%sto_exponents(0) = 1.0042100_dp
153 0 : sep%sto_exponents(1) = 1.0042100_dp
154 0 : sep%alp = 1.6694340_dp
155 0 : sep%gss = 9.0000000_dp
156 0 : sep%gsp = 7.4300000_dp
157 0 : sep%gpp = 6.9700000_dp
158 0 : sep%gp2 = 6.2200000_dp
159 0 : sep%hsp = 1.2800000_dp
160 : CASE (5)
161 : !Boron
162 0 : sep%defined = .TRUE.
163 0 : sep%uss = -34.5471300_dp
164 0 : sep%upp = -23.1216900_dp
165 0 : sep%beta(0) = -8.2520540_dp
166 0 : sep%beta(1) = -8.2520540_dp
167 0 : sep%sto_exponents(0) = 1.5068010_dp
168 0 : sep%sto_exponents(1) = 1.5068010_dp
169 0 : sep%alp = 2.1349930_dp
170 0 : sep%gss = 10.5900000_dp
171 0 : sep%gsp = 9.5600000_dp
172 0 : sep%gpp = 8.8600000_dp
173 0 : sep%gp2 = 7.8600000_dp
174 0 : sep%hsp = 1.8100000_dp
175 : CASE (6)
176 : !Carbon
177 16 : sep%defined = .TRUE.
178 16 : sep%uss = -52.2797450_dp
179 16 : sep%upp = -39.2055580_dp
180 16 : sep%beta(0) = -18.9850440_dp
181 16 : sep%beta(1) = -7.9341220_dp
182 16 : sep%sto_exponents(0) = 1.7875370_dp
183 16 : sep%sto_exponents(1) = 1.7875370_dp
184 16 : sep%alp = 2.5463800_dp
185 16 : sep%gss = 12.2300000_dp
186 16 : sep%gsp = 11.4700000_dp
187 16 : sep%gpp = 11.0800000_dp
188 16 : sep%gp2 = 9.8400000_dp
189 16 : sep%hsp = 2.4300000_dp
190 : CASE (7)
191 : !Nitrogen
192 12 : sep%defined = .TRUE.
193 12 : sep%uss = -71.9321220_dp
194 12 : sep%upp = -57.1723190_dp
195 12 : sep%beta(0) = -20.4957580_dp
196 12 : sep%beta(1) = -20.4957580_dp
197 12 : sep%sto_exponents(0) = 2.2556140_dp
198 12 : sep%sto_exponents(1) = 2.2556140_dp
199 12 : sep%alp = 2.8613420_dp
200 12 : sep%gss = 13.5900000_dp
201 12 : sep%gsp = 12.6600000_dp
202 12 : sep%gpp = 12.9800000_dp
203 12 : sep%gp2 = 11.5900000_dp
204 12 : sep%hsp = 3.1400000_dp
205 : CASE (8)
206 : !Oxygen
207 36 : sep%defined = .TRUE.
208 36 : sep%uss = -99.6443090_dp
209 36 : sep%upp = -77.7974720_dp
210 36 : sep%beta(0) = -32.6880820_dp
211 36 : sep%beta(1) = -32.6880820_dp
212 36 : sep%sto_exponents(0) = 2.6999050_dp
213 36 : sep%sto_exponents(1) = 2.6999050_dp
214 36 : sep%alp = 3.1606040_dp
215 36 : sep%gss = 15.4200000_dp
216 36 : sep%gsp = 14.4800000_dp
217 36 : sep%gpp = 14.5200000_dp
218 36 : sep%gp2 = 12.9800000_dp
219 36 : sep%hsp = 3.9400000_dp
220 36 : sep%ass = 1.0e-16_dp
221 36 : sep%asp = 6.0_dp
222 36 : sep%app = 1.0e-16_dp
223 : CASE (9)
224 : !Fluorine
225 0 : sep%defined = .TRUE.
226 0 : sep%uss = -131.0715480_dp
227 0 : sep%upp = -105.7821370_dp
228 0 : sep%beta(0) = -48.2904660_dp
229 0 : sep%beta(1) = -36.5085400_dp
230 0 : sep%sto_exponents(0) = 2.8484870_dp
231 0 : sep%sto_exponents(1) = 2.8484870_dp
232 0 : sep%alp = 3.4196606_dp
233 0 : sep%gss = 16.9200000_dp
234 0 : sep%gsp = 17.2500000_dp
235 0 : sep%gpp = 16.7100000_dp
236 0 : sep%gp2 = 14.9100000_dp
237 0 : sep%hsp = 4.8300000_dp
238 : CASE (10)
239 : CASE (11)
240 : !Sodium
241 0 : sep%defined = .TRUE.
242 0 : sep%uss = -5.1235942_dp
243 0 : sep%upp = -3.0124713_dp
244 0 : sep%beta(0) = -1.4916657_dp
245 0 : sep%beta(1) = -0.2208233_dp
246 0 : sep%sto_exponents(0) = 0.8213124_dp
247 0 : sep%sto_exponents(1) = 1.0303270_dp
248 0 : sep%alp = 5.9940638_dp
249 0 : sep%gss = 6.9934520_dp
250 0 : sep%gsp = 5.4380530_dp
251 0 : sep%gpp = 6.9285408_dp
252 0 : sep%gp2 = 2.4299952_dp
253 0 : sep%hsp = 3.1374231_dp
254 : CASE (12)
255 : !Magnesium
256 0 : sep%defined = .TRUE.
257 0 : sep%uss = -14.8057921_dp
258 0 : sep%upp = -12.7545494_dp
259 0 : sep%beta(0) = -0.0999626_dp
260 0 : sep%beta(1) = -7.6952692_dp
261 0 : sep%sto_exponents(0) = 0.9394811_dp
262 0 : sep%sto_exponents(1) = 1.3103428_dp
263 0 : sep%alp = 0.5354201_dp
264 0 : sep%gss = 6.9632774_dp
265 0 : sep%gsp = 8.2410934_dp
266 0 : sep%gpp = 10.0000349_dp
267 0 : sep%gp2 = 9.0593304_dp
268 0 : sep%hsp = 0.7165063_dp
269 : CASE (13)
270 : !Aluminium
271 0 : sep%defined = .TRUE.
272 0 : sep%uss = -23.8070970_dp
273 0 : sep%upp = -17.5198780_dp
274 0 : sep%beta(0) = -2.6702840_dp
275 0 : sep%beta(1) = -2.6702840_dp
276 0 : sep%sto_exponents(0) = 1.4441610_dp
277 0 : sep%sto_exponents(1) = 1.4441610_dp
278 0 : sep%alp = 1.8688394_dp
279 0 : sep%gss = 8.0900000_dp
280 0 : sep%gsp = 6.6300000_dp
281 0 : sep%gpp = 5.9800000_dp
282 0 : sep%gp2 = 5.4000000_dp
283 0 : sep%hsp = 0.7000000_dp
284 : CASE (14)
285 : !Silicon
286 8 : sep%defined = .TRUE.
287 8 : sep%uss = -37.0375330_dp
288 8 : sep%upp = -27.7696780_dp
289 8 : sep%beta(0) = -9.0868040_dp
290 8 : sep%beta(1) = -1.0758270_dp
291 8 : sep%sto_exponents(0) = 1.3159860_dp
292 8 : sep%sto_exponents(1) = 1.7099430_dp
293 8 : sep%alp = 2.2053160_dp
294 8 : sep%gss = 9.8200000_dp
295 8 : sep%gsp = 8.3600000_dp
296 8 : sep%gpp = 7.3100000_dp
297 8 : sep%gp2 = 6.5400000_dp
298 8 : sep%hsp = 1.3200000_dp
299 : CASE (15)
300 : !Phosphorus
301 0 : sep%defined = .TRUE.
302 0 : sep%uss = -56.1433600_dp
303 0 : sep%upp = -42.8510800_dp
304 0 : sep%beta(0) = -6.7916000_dp
305 0 : sep%beta(1) = -6.7916000_dp
306 0 : sep%sto_exponents(0) = 2.1087200_dp
307 0 : sep%sto_exponents(1) = 1.7858100_dp
308 0 : sep%alp = 2.4152800_dp
309 0 : sep%gss = 11.5600000_dp
310 0 : sep%gsp = 10.0800000_dp
311 0 : sep%gpp = 8.6400000_dp
312 0 : sep%gp2 = 7.6800000_dp
313 0 : sep%hsp = 1.9200000_dp
314 : CASE (16)
315 : !Sulphur
316 0 : sep%defined = .TRUE.
317 0 : sep%uss = -72.2422810_dp
318 0 : sep%upp = -56.9732070_dp
319 0 : sep%beta(0) = -10.7616700_dp
320 0 : sep%beta(1) = -10.1084330_dp
321 0 : sep%sto_exponents(0) = 2.3129620_dp
322 0 : sep%sto_exponents(1) = 2.0091460_dp
323 0 : sep%alp = 2.4780260_dp
324 0 : sep%gss = 12.8800000_dp
325 0 : sep%gsp = 11.2600000_dp
326 0 : sep%gpp = 9.9000000_dp
327 0 : sep%gp2 = 8.8300000_dp
328 0 : sep%hsp = 2.2600000_dp
329 : CASE (17)
330 : !Chlorine
331 10 : sep%defined = .TRUE.
332 10 : sep%uss = -100.2271660_dp
333 10 : sep%upp = -77.3786670_dp
334 10 : sep%beta(0) = -14.2623200_dp
335 10 : sep%beta(1) = -14.2623200_dp
336 10 : sep%sto_exponents(0) = 3.7846450_dp
337 10 : sep%sto_exponents(1) = 2.0362630_dp
338 10 : sep%alp = 2.5422010_dp
339 10 : sep%gss = 15.0300000_dp
340 10 : sep%gsp = 13.1600000_dp
341 10 : sep%gpp = 11.3000000_dp
342 10 : sep%gp2 = 9.9700000_dp
343 10 : sep%hsp = 2.4200000_dp
344 : CASE (18)
345 : CASE (19)
346 : !Potassium
347 0 : sep%defined = .TRUE.
348 0 : sep%uss = -3.6401731_dp
349 0 : sep%upp = -2.0249253_dp
350 0 : sep%beta(0) = -0.1361851_dp
351 0 : sep%beta(1) = -2.8142350_dp
352 0 : sep%sto_exponents(0) = 0.7276039_dp
353 0 : sep%sto_exponents(1) = 0.9871174_dp
354 0 : sep%alp = 0.5616422_dp
355 0 : sep%gss = 3.7939792_dp
356 0 : sep%gsp = 6.4170233_dp
357 0 : sep%gpp = 5.0972823_dp
358 0 : sep%gp2 = 2.1945567_dp
359 0 : sep%hsp = 1.5788130_dp
360 : CASE (20)
361 : !Calcium
362 0 : sep%defined = .TRUE.
363 0 : sep%uss = -12.3919094_dp
364 0 : sep%upp = -9.9348289_dp
365 0 : sep%beta(0) = -8.6404687_dp
366 0 : sep%beta(1) = -9.9515712_dp
367 0 : sep%sto_exponents(0) = 1.0034161_dp
368 0 : sep%sto_exponents(1) = 1.3102564_dp
369 0 : sep%alp = 0.4999997_dp
370 0 : sep%gss = 6.5321649_dp
371 0 : sep%gsp = 6.5424442_dp
372 0 : sep%gpp = 6.4627059_dp
373 0 : sep%gp2 = 6.3842472_dp
374 0 : sep%hsp = 0.5789676_dp
375 : CASE (21:29)
376 : CASE (30)
377 : !Zinc
378 0 : sep%defined = .TRUE.
379 0 : sep%uss = -20.8397160_dp
380 0 : sep%upp = -19.6252240_dp
381 0 : sep%beta(0) = -1.0000000_dp
382 0 : sep%beta(1) = -2.0000000_dp
383 0 : sep%sto_exponents(0) = 2.0473590_dp
384 0 : sep%sto_exponents(1) = 1.4609460_dp
385 0 : sep%alp = 1.5064570_dp
386 0 : sep%gss = 11.8000000_dp
387 0 : sep%gsp = 11.1820180_dp
388 0 : sep%gpp = 13.3000000_dp
389 0 : sep%gp2 = 12.9305200_dp
390 0 : sep%hsp = 0.4846060_dp
391 : CASE (31)
392 : !Gallium
393 0 : sep%defined = .TRUE.
394 0 : sep%uss = -28.3044924_dp
395 0 : sep%upp = -27.2063910_dp
396 0 : sep%beta(0) = -3.9987435_dp
397 0 : sep%beta(1) = -4.3146711_dp
398 0 : sep%sto_exponents(0) = 0.6986316_dp
399 0 : sep%sto_exponents(1) = 1.8386933_dp
400 0 : sep%alp = 2.7577991_dp
401 0 : sep%gss = 7.5468114_dp
402 0 : sep%gsp = 10.4697612_dp
403 0 : sep%gpp = 8.4599454_dp
404 0 : sep%gp2 = 10.4251148_dp
405 0 : sep%hsp = 1.0628013_dp
406 : CASE (32)
407 : !Germanium
408 0 : sep%defined = .TRUE.
409 0 : sep%uss = -33.9493670_dp
410 0 : sep%upp = -27.4251050_dp
411 0 : sep%beta(0) = -4.5164790_dp
412 0 : sep%beta(1) = -1.7555170_dp
413 0 : sep%sto_exponents(0) = 1.2931800_dp
414 0 : sep%sto_exponents(1) = 2.0205640_dp
415 0 : sep%alp = 1.9784980_dp
416 0 : sep%gss = 9.8000000_dp
417 0 : sep%gsp = 8.3000000_dp
418 0 : sep%gpp = 7.3000000_dp
419 0 : sep%gp2 = 6.5000000_dp
420 0 : sep%hsp = 1.3000000_dp
421 : CASE (33)
422 : !Arsenic
423 0 : sep%defined = .TRUE.
424 0 : sep%uss = -38.6240790_dp
425 0 : sep%upp = -33.4995395_dp
426 0 : sep%beta(0) = -3.9998231_dp
427 0 : sep%beta(1) = -4.9056176_dp
428 0 : sep%sto_exponents(0) = 2.5614338_dp
429 0 : sep%sto_exponents(1) = 1.6117315_dp
430 0 : sep%alp = 1.9381219_dp
431 0 : sep%gss = 6.7464011_dp
432 0 : sep%gsp = 5.6174985_dp
433 0 : sep%gpp = 6.9333925_dp
434 0 : sep%gp2 = 6.3054798_dp
435 0 : sep%hsp = 0.5994346_dp
436 : CASE (34)
437 : !Selenium
438 0 : sep%defined = .TRUE.
439 0 : sep%uss = -49.8117347_dp
440 0 : sep%upp = -38.0475911_dp
441 0 : sep%beta(0) = -12.4685178_dp
442 0 : sep%beta(1) = -5.1744376_dp
443 0 : sep%sto_exponents(0) = 0.7242956_dp
444 0 : sep%sto_exponents(1) = 1.9267288_dp
445 0 : sep%alp = 2.3513155_dp
446 0 : sep%gss = 10.3549483_dp
447 0 : sep%gsp = 5.2801360_dp
448 0 : sep%gpp = 7.3611317_dp
449 0 : sep%gp2 = 6.1897284_dp
450 0 : sep%hsp = 0.5996560_dp
451 : CASE (35)
452 : !Bromine
453 2 : sep%defined = .TRUE.
454 2 : sep%uss = -99.98644050_dp
455 2 : sep%upp = -75.67130750_dp
456 2 : sep%beta(0) = -8.91710700_dp
457 2 : sep%beta(1) = -9.94374000_dp
458 2 : sep%sto_exponents(0) = 3.85430190_dp
459 2 : sep%sto_exponents(1) = 2.19920910_dp
460 2 : sep%alp = 2.44570510_dp
461 2 : sep%gss = 15.03643948_dp
462 2 : sep%gsp = 13.03468242_dp
463 2 : sep%gpp = 11.27632539_dp
464 2 : sep%gp2 = 9.85442552_dp
465 2 : sep%hsp = 2.45586832_dp
466 : CASE (36)
467 : CASE (37)
468 : !Rubidium
469 0 : sep%defined = .TRUE.
470 0 : sep%uss = -4.3098071_dp
471 0 : sep%upp = -2.7381921_dp
472 0 : sep%beta(0) = -2.2062173_dp
473 0 : sep%beta(1) = -6.2176392_dp
474 0 : sep%sto_exponents(0) = 4.0001632_dp
475 0 : sep%sto_exponents(1) = 0.9187408_dp
476 0 : sep%alp = 0.9976197_dp
477 0 : sep%gss = 10.7409462_dp
478 0 : sep%gsp = 11.4853623_dp
479 0 : sep%gpp = 8.9878480_dp
480 0 : sep%gp2 = 7.7258368_dp
481 0 : sep%hsp = 0.1999294_dp
482 : CASE (38)
483 : !Strontium
484 0 : sep%defined = .TRUE.
485 0 : sep%uss = -10.8451287_dp
486 0 : sep%upp = -8.3129821_dp
487 0 : sep%beta(0) = -9.9683427_dp
488 0 : sep%beta(1) = -9.9946390_dp
489 0 : sep%sto_exponents(0) = 1.3729266_dp
490 0 : sep%sto_exponents(1) = 1.1118128_dp
491 0 : sep%alp = 0.5082703_dp
492 0 : sep%gss = 4.9305520_dp
493 0 : sep%gsp = 4.4249843_dp
494 0 : sep%gpp = 4.0178045_dp
495 0 : sep%gp2 = 4.0335640_dp
496 0 : sep%hsp = 0.6272993_dp
497 : CASE (39:47)
498 : CASE (48)
499 : !Cadmium
500 0 : sep%defined = .TRUE.
501 0 : sep%uss = -26.1908325_dp
502 0 : sep%upp = -22.4523736_dp
503 0 : sep%beta(0) = -11.9610608_dp
504 0 : sep%beta(1) = -3.9999848_dp
505 0 : sep%sto_exponents(0) = 1.4192491_dp
506 0 : sep%sto_exponents(1) = 1.0480637_dp
507 0 : sep%alp = 1.1507745_dp
508 0 : sep%gss = 17.2196544_dp
509 0 : sep%gsp = 17.9900180_dp
510 0 : sep%gpp = 19.2007795_dp
511 0 : sep%gp2 = 19.0000212_dp
512 0 : sep%hsp = 0.7384511_dp
513 : CASE (49)
514 : !Indium
515 0 : sep%defined = .TRUE.
516 0 : sep%uss = -28.0980892_dp
517 0 : sep%upp = -19.2780588_dp
518 0 : sep%beta(0) = -6.3107479_dp
519 0 : sep%beta(1) = -2.7025837_dp
520 0 : sep%sto_exponents(0) = 1.7625740_dp
521 0 : sep%sto_exponents(1) = 1.8648962_dp
522 0 : sep%alp = 2.3438756_dp
523 0 : sep%gss = 9.4928794_dp
524 0 : sep%gsp = 7.0094241_dp
525 0 : sep%gpp = 9.6640986_dp
526 0 : sep%gp2 = 7.0100315_dp
527 0 : sep%hsp = 0.5995894_dp
528 : CASE (50)
529 : !Tin
530 0 : sep%defined = .TRUE.
531 0 : sep%uss = -40.8518020_dp
532 0 : sep%upp = -28.5602490_dp
533 0 : sep%beta(0) = -3.2351470_dp
534 0 : sep%beta(1) = -4.2904160_dp
535 0 : sep%sto_exponents(0) = 2.0803800_dp
536 0 : sep%sto_exponents(1) = 1.9371060_dp
537 0 : sep%alp = 1.8008140_dp
538 0 : sep%gss = 9.8000000_dp
539 0 : sep%gsp = 8.3000000_dp
540 0 : sep%gpp = 7.3000000_dp
541 0 : sep%gp2 = 6.5000000_dp
542 0 : sep%hsp = 1.3000000_dp
543 : CASE (51)
544 : !Antimony
545 0 : sep%defined = .TRUE.
546 0 : sep%uss = -42.0643435_dp
547 0 : sep%upp = -35.0626031_dp
548 0 : sep%beta(0) = -0.9999715_dp
549 0 : sep%beta(1) = -4.0920176_dp
550 0 : sep%sto_exponents(0) = 3.6458835_dp
551 0 : sep%sto_exponents(1) = 1.9733156_dp
552 0 : sep%alp = 1.9763403_dp
553 0 : sep%gss = 10.6739308_dp
554 0 : sep%gsp = 7.0477648_dp
555 0 : sep%gpp = 6.7446162_dp
556 0 : sep%gp2 = 6.3408531_dp
557 0 : sep%hsp = 0.5997512_dp
558 : CASE (52)
559 : !Tellurium
560 0 : sep%defined = .TRUE.
561 0 : sep%uss = -84.2274722_dp
562 0 : sep%upp = -46.5332871_dp
563 0 : sep%beta(0) = -8.5622652_dp
564 0 : sep%beta(1) = -2.6942963_dp
565 0 : sep%sto_exponents(0) = 2.7461609_dp
566 0 : sep%sto_exponents(1) = 1.6160376_dp
567 0 : sep%alp = 2.2924145_dp
568 0 : sep%gss = 5.1367706_dp
569 0 : sep%gsp = 11.0720752_dp
570 0 : sep%gpp = 5.8447934_dp
571 0 : sep%gp2 = 5.0720495_dp
572 0 : sep%hsp = 0.5997994_dp
573 : CASE (53)
574 : !Iodine
575 0 : sep%defined = .TRUE.
576 0 : sep%uss = -100.00305380_dp
577 0 : sep%upp = -74.61146920_dp
578 0 : sep%beta(0) = -7.41445100_dp
579 0 : sep%beta(1) = -6.19678100_dp
580 0 : sep%sto_exponents(0) = 2.27296100_dp
581 0 : sep%sto_exponents(1) = 2.16949800_dp
582 0 : sep%alp = 2.20732000_dp
583 0 : sep%gss = 15.04044855_dp
584 0 : sep%gsp = 13.05655798_dp
585 0 : sep%gpp = 11.14778369_dp
586 0 : sep%gp2 = 9.91409071_dp
587 0 : sep%hsp = 2.45638202_dp
588 : CASE (54)
589 : CASE (55)
590 : !Cesium
591 0 : sep%defined = .TRUE.
592 0 : sep%uss = -3.2184078_dp
593 0 : sep%upp = -1.7699113_dp
594 0 : sep%beta(0) = -1.6043600_dp
595 0 : sep%beta(1) = -4.2698040_dp
596 0 : sep%sto_exponents(0) = 6.0004170_dp
597 0 : sep%sto_exponents(1) = 0.8986916_dp
598 0 : sep%alp = 0.4981646_dp
599 0 : sep%gss = 7.6447851_dp
600 0 : sep%gsp = 3.0454989_dp
601 0 : sep%gpp = 10.0000745_dp
602 0 : sep%gp2 = 6.1761092_dp
603 0 : sep%hsp = 0.4647853_dp
604 : CASE (56)
605 : !Barium
606 0 : sep%defined = .TRUE.
607 0 : sep%uss = -10.1125345_dp
608 0 : sep%upp = -8.2347224_dp
609 0 : sep%beta(0) = -9.9994459_dp
610 0 : sep%beta(1) = -9.6197255_dp
611 0 : sep%sto_exponents(0) = 1.9765973_dp
612 0 : sep%sto_exponents(1) = 1.3157348_dp
613 0 : sep%alp = 0.8594840_dp
614 0 : sep%gss = 4.8486178_dp
615 0 : sep%gsp = 4.5659982_dp
616 0 : sep%gpp = 5.0937708_dp
617 0 : sep%gp2 = 5.2125824_dp
618 0 : sep%hsp = 0.5237082_dp
619 : CASE (57:79)
620 : CASE (80)
621 : !Mercury
622 0 : sep%defined = .TRUE.
623 0 : sep%uss = -19.8095740_dp
624 0 : sep%upp = -13.1025300_dp
625 0 : sep%beta(0) = -0.4045250_dp
626 0 : sep%beta(1) = -6.2066830_dp
627 0 : sep%sto_exponents(0) = 2.2181840_dp
628 0 : sep%sto_exponents(1) = 2.0650380_dp
629 0 : sep%alp = 1.3356410_dp
630 0 : sep%gss = 10.8000000_dp
631 0 : sep%gsp = 9.3000000_dp
632 0 : sep%gpp = 14.3000000_dp
633 0 : sep%gp2 = 13.5000000_dp
634 0 : sep%hsp = 1.3000000_dp
635 : CASE (81)
636 : !Thallium
637 0 : sep%defined = .TRUE.
638 0 : sep%uss = -29.7009655_dp
639 0 : sep%upp = -29.5937539_dp
640 0 : sep%beta(0) = -4.9667442_dp
641 0 : sep%beta(1) = -7.7616060_dp
642 0 : sep%sto_exponents(0) = 4.0000447_dp
643 0 : sep%sto_exponents(1) = 1.8076332_dp
644 0 : sep%alp = 1.3116968_dp
645 0 : sep%gss = 8.8675337_dp
646 0 : sep%gsp = 12.1148290_dp
647 0 : sep%gpp = 10.6532769_dp
648 0 : sep%gp2 = 13.5333191_dp
649 0 : sep%hsp = 0.5997565_dp
650 : CASE (82)
651 : !Lead
652 0 : sep%defined = .TRUE.
653 0 : sep%uss = -47.3196920_dp
654 0 : sep%upp = -28.8475600_dp
655 0 : sep%beta(0) = -8.0423870_dp
656 0 : sep%beta(1) = -3.0000000_dp
657 0 : sep%sto_exponents(0) = 2.4982860_dp
658 0 : sep%sto_exponents(1) = 2.0820710_dp
659 0 : sep%alp = 1.7283330_dp
660 0 : sep%gss = 9.8000000_dp
661 0 : sep%gsp = 8.3000000_dp
662 0 : sep%gpp = 7.3000000_dp
663 0 : sep%gp2 = 6.5000000_dp
664 0 : sep%hsp = 1.3000000_dp
665 : CASE (83)
666 : !Bismuth
667 0 : sep%defined = .TRUE.
668 0 : sep%uss = -53.5827147_dp
669 0 : sep%upp = -39.4572213_dp
670 0 : sep%beta(0) = -9.0000249_dp
671 0 : sep%beta(1) = -1.9830269_dp
672 0 : sep%sto_exponents(0) = 2.6772255_dp
673 0 : sep%sto_exponents(1) = 0.6936864_dp
674 0 : sep%alp = 5.7660628_dp
675 0 : sep%gss = 8.3702778_dp
676 0 : sep%gsp = 7.7974668_dp
677 0 : sep%gpp = 9.8303165_dp
678 0 : sep%gp2 = 8.9291355_dp
679 138 : sep%hsp = 0.5999908_dp
680 : CASE (84:nelem)
681 : END SELECT
682 : ! In case overwrite with MNDO-d parameters
683 138 : IF (itype == do_method_mndod) CALL mndod_default_parameter(sep, z)
684 : ! Finalize parameters for the element
685 138 : CALL valence_electrons(sep, extended_basis_set=(itype == do_method_mndod))
686 138 : CALL calpar(z, sep)
687 138 : CALL convert_param_to_cp2k(sep)
688 :
689 138 : END SUBROUTINE mndo_default_parameter
690 :
691 : ! **************************************************************************************************
692 : !> \brief Default parameter sets for semi empirical models developed at PNNL
693 : !> \param sep ...
694 : !> \param z ...
695 : ! **************************************************************************************************
696 28 : SUBROUTINE pnnl_default_parameter(sep, z)
697 : TYPE(semi_empirical_type), POINTER :: sep
698 : INTEGER, INTENT(IN) :: z
699 :
700 : REAL(KIND=dp), PARAMETER :: Ang = 0.529167_dp, eV = 27.21_dp
701 :
702 28 : sep%typ = do_method_pnnl
703 28 : sep%name = ptable(z)%name
704 28 : sep%eheat = ptable(z)%heat_of_formation/kcalmol
705 28 : sep%z = z
706 :
707 0 : SELECT CASE (z)
708 : CASE DEFAULT
709 0 : CPABORT("invalid atomic number")
710 : CASE (0)
711 0 : sep%defined = .TRUE.
712 : CASE (1)
713 : !Hydrogen
714 14 : sep%defined = .TRUE.
715 14 : sep%alp = 3.323150026265647_dp*Ang/angstrom
716 14 : sep%beta(0) = -6.070138572957370_dp*evolt/eV
717 14 : sep%beta(1) = 0.0_dp*evolt/eV
718 14 : sep%sto_exponents(0) = 1.220643961907751_dp
719 14 : sep%sto_exponents(1) = 1.351277996861119_dp
720 14 : sep%uss = -11.185667_dp*evolt/eV
721 14 : sep%upp = 1000000.0_dp*evolt/eV
722 14 : sep%gss = 14.794208_dp*evolt/eV
723 14 : sep%gsp = 0.0_dp*evolt/eV
724 14 : sep%gpp = 0.0_dp*evolt/eV
725 14 : sep%gp2 = 0.0_dp*evolt/eV
726 14 : sep%hsp = 0.0_dp*evolt/eV
727 14 : sep%ass = 1.0e-16_dp
728 14 : sep%asp = 3.355792629670590_dp
729 14 : sep%app = 0.03941680815458009_dp
730 14 : sep%de = 20.06411392885370_dp/eV
731 14 : sep%nr = 1
732 14 : sep%acoul = 16.27368453086666_dp/eV
733 : ! This parameterization explicitly supports
734 : ! p-orbitals for H. So by default we turn them
735 : ! on for this element.
736 14 : sep%p_orbitals_on_h = .TRUE.
737 : CASE (8)
738 : !Oxygen
739 14 : sep%defined = .TRUE.
740 14 : sep%alp = 2.980042911001686_dp*Ang/angstrom
741 14 : sep%beta(0) = -40.62654394990248_dp*evolt/eV
742 14 : sep%beta(1) = -28.39467965792422_dp*evolt/eV
743 14 : sep%sto_exponents(0) = 3.814650982832301_dp
744 14 : sep%sto_exponents(1) = 2.446497244623426_dp
745 14 : sep%uss = -79.081852_dp*evolt/eV
746 14 : sep%upp = -72.59032_dp*evolt/eV
747 14 : sep%gss = 15.75576_dp*evolt/eV
748 14 : sep%gsp = 10.62116_dp*evolt/eV
749 14 : sep%gpp = 13.654016_dp*evolt/eV
750 14 : sep%gp2 = 12.406095_dp*evolt/eV
751 14 : sep%hsp = 0.593883_dp*evolt/eV
752 14 : sep%ass = 1.0e-16_dp
753 14 : sep%asp = 3.583554483196465_dp
754 14 : sep%app = 0.0008605218877175237_dp
755 14 : sep%de = 7.159002319741392_dp/eV
756 14 : sep%nr = 2
757 28 : sep%acoul = 16.22361790703965_dp/eV
758 : END SELECT
759 : ! Finalize parameters for the element
760 28 : CALL valence_electrons(sep, extended_basis_set=.FALSE.)
761 28 : CALL calpar(z, sep)
762 28 : CALL convert_param_to_cp2k(sep)
763 :
764 28 : END SUBROUTINE pnnl_default_parameter
765 :
766 : ! **************************************************************************************************
767 : !> \brief Additional default parameter sets for semi empirical models: MNDO-d
768 : !> \param sep ...
769 : !> \param z ...
770 : ! **************************************************************************************************
771 32 : SUBROUTINE mndod_default_parameter(sep, z)
772 : TYPE(semi_empirical_type), POINTER :: sep
773 : INTEGER :: z
774 :
775 32 : SELECT CASE (z)
776 : CASE (11)
777 : ! Sodium
778 0 : sep%defined = .TRUE.
779 0 : sep%uss = -5.20100000_dp
780 0 : sep%upp = -2.71257317_dp
781 0 : sep%beta(0) = -1.08738166_dp
782 0 : sep%beta(1) = -0.48623935_dp
783 0 : sep%sto_exponents(0) = 0.98750834_dp
784 0 : sep%sto_exponents(1) = 0.89334983_dp
785 0 : sep%zn(0) = 0.65411258_dp
786 0 : sep%zn(1) = 0.56440874_dp
787 0 : sep%alp = 1.17010202_dp
788 0 : sep%gss = 4.59444476_dp
789 0 : sep%gsp = 4.14757400_dp
790 0 : sep%gpp = 4.29919761_dp
791 0 : sep%gp2 = 3.79695732_dp
792 0 : sep%hsp = 0.53440874_dp
793 : CASE (12)
794 : ! Magnesium
795 0 : sep%defined = .TRUE.
796 0 : sep%uss = -15.09700000_dp
797 0 : sep%upp = -10.65000000_dp
798 0 : sep%beta(0) = -1.89588355_dp
799 0 : sep%beta(1) = -2.14108943_dp
800 0 : sep%sto_exponents(0) = 1.44890446_dp
801 0 : sep%sto_exponents(1) = 0.95293002_dp
802 0 : sep%zn(0) = 1.05000000_dp
803 0 : sep%zn(1) = 0.92527190_dp
804 0 : sep%alp = 1.62146984_dp
805 0 : sep%gss = 7.37513258_dp
806 0 : sep%gsp = 6.88890741_dp
807 0 : sep%gpp = 7.04795383_dp
808 0 : sep%gp2 = 6.22459871_dp
809 0 : sep%hsp = 0.72673390_dp
810 : CASE (13)
811 : !Aluminium
812 0 : sep%defined = .TRUE.
813 0 : sep%uss = -24.01792910_dp
814 0 : sep%upp = -20.79597967_dp
815 0 : sep%udd = -5.22082737_dp
816 0 : sep%beta(0) = -7.10185851_dp
817 0 : sep%beta(1) = -2.31809618_dp
818 0 : sep%beta(2) = -3.35638545_dp
819 0 : sep%sto_exponents(0) = 1.79402273_dp
820 0 : sep%sto_exponents(1) = 1.37130919_dp
821 0 : sep%sto_exponents(2) = 0.80591133_dp
822 0 : sep%zn(0) = 1.22249269_dp
823 0 : sep%zn(1) = 1.09291990_dp
824 0 : sep%zn(2) = 0.80038285_dp
825 0 : sep%alp = 1.44301676_dp
826 0 : sep%gss = 8.58671016_dp
827 0 : sep%gsp = 7.66469306_dp
828 0 : sep%gpp = 8.32495723_dp
829 0 : sep%gp2 = 7.35242020_dp
830 0 : sep%hsp = 0.54401293_dp
831 : CASE (14)
832 : !Silicon
833 4 : sep%defined = .TRUE.
834 4 : sep%uss = -36.05153000_dp
835 4 : sep%upp = -27.53569100_dp
836 4 : sep%udd = -14.67743900_dp
837 4 : sep%beta(0) = -8.21073420_dp
838 4 : sep%beta(1) = -4.88462030_dp
839 4 : sep%beta(2) = -2.60801150_dp
840 4 : sep%sto_exponents(0) = 1.91565460_dp
841 4 : sep%sto_exponents(1) = 1.68161130_dp
842 4 : sep%sto_exponents(2) = 0.96677166_dp
843 4 : sep%zn(0) = 1.52929180_dp
844 4 : sep%zn(1) = 0.97628075_dp
845 4 : sep%zn(2) = 0.93816441_dp
846 4 : sep%alp = 1.66006930_dp
847 4 : sep%gss = 10.74164700_dp
848 4 : sep%gsp = 7.56066640_dp
849 4 : sep%gpp = 7.43649690_dp
850 4 : sep%gp2 = 6.56775150_dp
851 4 : sep%hsp = 0.87753880_dp
852 : CASE (15)
853 : !Phosphorus
854 0 : sep%defined = .TRUE.
855 0 : sep%uss = -47.05552900_dp
856 0 : sep%upp = -38.06705900_dp
857 0 : sep%udd = -23.69159700_dp
858 0 : sep%beta(0) = -8.90210430_dp
859 0 : sep%beta(1) = -9.38611080_dp
860 0 : sep%beta(2) = -2.09170080_dp
861 0 : sep%sto_exponents(0) = 2.26646290_dp
862 0 : sep%sto_exponents(1) = 1.94001490_dp
863 0 : sep%sto_exponents(2) = 1.10010900_dp
864 0 : sep%zn(0) = 1.63437610_dp
865 0 : sep%zn(1) = 1.08291170_dp
866 0 : sep%zn(2) = 1.00651470_dp
867 0 : sep%alp = 1.85255120_dp
868 0 : sep%gss = 11.4797530_dp
869 0 : sep%gsp = 8.55756910_dp
870 0 : sep%gpp = 8.24872280_dp
871 0 : sep%gp2 = 7.28509170_dp
872 0 : sep%hsp = 2.10780440_dp
873 : CASE (16)
874 : !Sulphur
875 0 : sep%defined = .TRUE.
876 0 : sep%uss = -56.88912800_dp
877 0 : sep%upp = -47.27474500_dp
878 0 : sep%udd = -25.09511800_dp
879 0 : sep%beta(0) = -10.99954500_dp
880 0 : sep%beta(1) = -12.21543700_dp
881 0 : sep%beta(2) = -1.88066950_dp
882 0 : sep%sto_exponents(0) = 2.22585050_dp
883 0 : sep%sto_exponents(1) = 2.09970560_dp
884 0 : sep%sto_exponents(2) = 1.23147250_dp
885 0 : sep%zn(0) = 1.73639140_dp
886 0 : sep%zn(1) = 1.12118170_dp
887 0 : sep%zn(2) = 1.05084670_dp
888 0 : sep%alp = 2.02305950_dp
889 0 : sep%gss = 12.19630200_dp
890 0 : sep%gsp = 8.85390090_dp
891 0 : sep%gpp = 8.54023240_dp
892 0 : sep%gp2 = 7.54254650_dp
893 0 : sep%hsp = 2.64635230_dp
894 : CASE (17)
895 : !Chlorine
896 10 : sep%defined = .TRUE.
897 10 : sep%uss = -69.62297275_dp
898 10 : sep%upp = -59.10072899_dp
899 10 : sep%udd = -36.67457320_dp
900 10 : sep%beta(0) = -6.03729165_dp
901 10 : sep%beta(1) = -19.18338497_dp
902 10 : sep%beta(2) = -1.87778198_dp
903 10 : sep%sto_exponents(0) = 2.56161065_dp
904 10 : sep%sto_exponents(1) = 2.38933800_dp
905 10 : sep%sto_exponents(2) = 1.25139777_dp
906 10 : sep%zn(0) = 1.88087547_dp
907 10 : sep%zn(1) = 1.18104227_dp
908 10 : sep%zn(2) = 1.14061555_dp
909 10 : sep%alp = 2.18030019_dp
910 10 : sep%gss = 13.21114854_dp
911 10 : sep%gsp = 9.41949513_dp
912 10 : sep%gpp = 8.99620033_dp
913 10 : sep%gp2 = 7.94524745_dp
914 10 : sep%hsp = 3.08149862_dp
915 : CASE (30)
916 : !Zinc
917 0 : sep%defined = .TRUE.
918 0 : sep%uss = -18.02300000_dp
919 0 : sep%upp = -12.24216585_dp
920 0 : sep%beta(0) = -5.01726076_dp
921 0 : sep%beta(1) = -0.71205972_dp
922 0 : sep%sto_exponents(0) = 1.73150352_dp
923 0 : sep%sto_exponents(1) = 1.39358305_dp
924 0 : sep%zn(0) = 1.56600000_dp
925 0 : sep%zn(1) = 0.862839817_dp
926 0 : sep%alp = 1.51763697_dp
927 0 : sep%gss = 8.56072836_dp
928 0 : sep%gsp = 7.49003598_dp
929 0 : sep%gpp = 5.13964830_dp
930 0 : sep%gp2 = 4.50540309_dp
931 0 : sep%hsp = 0.53294610_dp
932 : CASE (35)
933 : !Bromine
934 2 : sep%defined = .TRUE.
935 2 : sep%uss = -65.40277790_dp
936 2 : sep%upp = -54.55375352_dp
937 2 : sep%udd = -13.72809929_dp
938 2 : sep%beta(0) = -8.31497607_dp
939 2 : sep%beta(1) = -10.50704145_dp
940 2 : sep%beta(2) = -0.96259930_dp
941 2 : sep%sto_exponents(0) = 2.59054101_dp
942 2 : sep%sto_exponents(1) = 2.33085649_dp
943 2 : sep%sto_exponents(2) = 1.35736115_dp
944 2 : sep%zn(0) = 2.23581544_dp
945 2 : sep%zn(1) = 1.43292654_dp
946 2 : sep%zn(2) = 1.24257826_dp
947 2 : sep%alp = 2.09105000_dp
948 2 : sep%gss = 12.22235546_dp
949 2 : sep%gsp = 8.26372010_dp
950 2 : sep%gpp = 8.53546437_dp
951 2 : sep%gp2 = 7.48216712_dp
952 2 : sep%hsp = 2.74952230_dp
953 : CASE (48)
954 : ! Cadmium
955 0 : sep%defined = .TRUE.
956 0 : sep%uss = -16.96970000_dp
957 0 : sep%upp = -12.40096476_dp
958 0 : sep%beta(0) = -2.77154379_dp
959 0 : sep%beta(1) = -1.80565019_dp
960 0 : sep%sto_exponents(0) = 1.74880559_dp
961 0 : sep%sto_exponents(1) = 1.56321473_dp
962 0 : sep%zn(0) = 1.76314840_dp
963 0 : sep%zn(1) = 1.52551900_dp
964 0 : sep%alp = 1.42461329_dp
965 0 : sep%gss = 7.90443438_dp
966 0 : sep%gsp = 7.51570687_dp
967 0 : sep%gpp = 7.47999993_dp
968 0 : sep%gp2 = 6.51866416_dp
969 0 : sep%hsp = 0.63674441_dp
970 : CASE (53)
971 : !Iodine
972 0 : sep%defined = .TRUE.
973 0 : sep%uss = -62.76535256_dp
974 0 : sep%upp = -50.29211568_dp
975 0 : sep%udd = -12.24830501_dp
976 0 : sep%beta(0) = -10.69948666_dp
977 0 : sep%beta(1) = -4.94117776_dp
978 0 : sep%beta(2) = -2.35046098_dp
979 0 : sep%sto_exponents(0) = 2.75654324_dp
980 0 : sep%sto_exponents(1) = 2.25307954_dp
981 0 : sep%sto_exponents(2) = 1.50233509_dp
982 0 : sep%zn(0) = 2.67241100_dp
983 0 : sep%zn(1) = 1.57229871_dp
984 0 : sep%zn(2) = 1.25884802_dp
985 0 : sep%alp = 1.90617441_dp
986 0 : sep%gss = 11.98078196_dp
987 0 : sep%gsp = 7.85590192_dp
988 0 : sep%gpp = 7.70937227_dp
989 0 : sep%gp2 = 6.71855729_dp
990 0 : sep%hsp = 2.07147462_dp
991 : CASE (80)
992 : !Mercury
993 0 : sep%defined = .TRUE.
994 0 : sep%uss = -18.81564903_dp
995 0 : sep%upp = -13.39711352_dp
996 0 : sep%beta(0) = -2.21872239_dp
997 0 : sep%beta(1) = -2.90978573_dp
998 0 : sep%sto_exponents(0) = 2.33310757_dp
999 0 : sep%sto_exponents(1) = 1.70831069_dp
1000 0 : sep%zn(0) = 2.18600011_dp
1001 0 : sep%zn(1) = 1.70500462_dp
1002 0 : sep%alp = 1.38224172_dp
1003 0 : sep%gss = 8.31564948_dp
1004 0 : sep%gsp = 8.21217300_dp
1005 0 : sep%gpp = 7.11525878_dp
1006 0 : sep%gp2 = 6.17124983_dp
1007 32 : sep%hsp = 0.83594100_dp
1008 : END SELECT
1009 :
1010 32 : END SUBROUTINE mndod_default_parameter
1011 :
1012 : ! **************************************************************************************************
1013 : !> \brief Default parameter sets for semi empirical models: AM1
1014 : !> \param sep ...
1015 : !> \param z ...
1016 : ! **************************************************************************************************
1017 268 : SUBROUTINE am1_default_parameter(sep, z)
1018 : TYPE(semi_empirical_type), POINTER :: sep
1019 : INTEGER :: z
1020 :
1021 268 : sep%typ = do_method_am1
1022 268 : sep%name = ptable(z)%name
1023 268 : sep%eheat = ptable(z)%heat_of_formation/kcalmol
1024 268 : sep%z = z
1025 :
1026 0 : SELECT CASE (z)
1027 : CASE DEFAULT
1028 0 : CPABORT("invalid atomic number")
1029 : CASE (0)
1030 0 : sep%defined = .TRUE.
1031 : CASE (1)
1032 : !Hydrogen
1033 126 : sep%defined = .TRUE.
1034 126 : sep%alp = 2.8823240_dp
1035 126 : sep%beta(0) = -6.1737870_dp
1036 126 : sep%sto_exponents(0) = 1.1880780_dp
1037 126 : sep%uss = -11.3964270_dp
1038 126 : sep%gss = 12.8480000_dp
1039 126 : sep%fn1(1) = 0.1227960_dp; sep%fn2(1) = 5.0000000_dp; sep%fn3(1) = 1.2000000_dp
1040 126 : sep%fn1(2) = 0.0050900_dp; sep%fn2(2) = 5.0000000_dp; sep%fn3(2) = 1.8000000_dp
1041 126 : sep%fn1(3) = -0.0183360_dp; sep%fn2(3) = 2.0000000_dp; sep%fn3(3) = 2.1000000_dp
1042 : CASE (2)
1043 : CASE (3)
1044 : !Lithium
1045 0 : sep%defined = .TRUE.
1046 0 : sep%alp = 1.2501400_dp
1047 0 : sep%beta(0) = -1.3500400_dp
1048 0 : sep%beta(1) = -1.3500400_dp
1049 0 : sep%sto_exponents(0) = 0.7023800_dp
1050 0 : sep%sto_exponents(1) = 0.7023800_dp
1051 0 : sep%uss = -5.1280000_dp
1052 0 : sep%upp = -2.7212000_dp
1053 0 : sep%gss = 7.3000000_dp
1054 0 : sep%gsp = 5.4200000_dp
1055 0 : sep%gpp = 5.0000000_dp
1056 0 : sep%gp2 = 4.5200000_dp
1057 0 : sep%hsp = 0.8300000_dp
1058 : CASE (4)
1059 : !Beryllium
1060 0 : sep%defined = .TRUE.
1061 0 : sep%alp = 1.6694340_dp
1062 0 : sep%beta(0) = -4.0170960_dp
1063 0 : sep%beta(1) = -4.0170960_dp
1064 0 : sep%sto_exponents(0) = 1.0042100_dp
1065 0 : sep%sto_exponents(1) = 1.0042100_dp
1066 0 : sep%uss = -16.6023780_dp
1067 0 : sep%upp = -10.7037710_dp
1068 0 : sep%gss = 9.0000000_dp
1069 0 : sep%gsp = 7.4300000_dp
1070 0 : sep%gpp = 6.9700000_dp
1071 0 : sep%gp2 = 6.2200000_dp
1072 0 : sep%hsp = 1.2800000_dp
1073 : CASE (5)
1074 : !Boron
1075 0 : sep%defined = .TRUE.
1076 0 : sep%alp = 2.4469090_dp
1077 0 : sep%beta(0) = -9.5991140_dp
1078 0 : sep%beta(1) = -6.2737570_dp
1079 0 : sep%sto_exponents(0) = 1.6117090_dp
1080 0 : sep%sto_exponents(1) = 1.5553850_dp
1081 0 : sep%uss = -34.4928700_dp
1082 0 : sep%upp = -22.6315250_dp
1083 0 : sep%gss = 10.5900000_dp
1084 0 : sep%gsp = 9.5600000_dp
1085 0 : sep%gpp = 8.8600000_dp
1086 0 : sep%gp2 = 7.8600000_dp
1087 0 : sep%hsp = 1.8100000_dp
1088 0 : sep%bfn1(1, 1) = 0.1826130_dp; sep%bfn2(1, 1) = 6.0000000_dp; sep%bfn3(1, 1) = 0.7275920_dp
1089 0 : sep%bfn1(2, 1) = 0.1185870_dp; sep%bfn2(2, 1) = 6.0000000_dp; sep%bfn3(2, 1) = 1.4666390_dp
1090 0 : sep%bfn1(3, 1) = -0.0732800_dp; sep%bfn2(3, 1) = 5.0000000_dp; sep%bfn3(3, 1) = 1.5709750_dp
1091 0 : sep%bfn1(1, 2) = 0.4122530_dp; sep%bfn2(1, 2) = 10.0000000_dp; sep%bfn3(1, 2) = 0.8325860_dp
1092 0 : sep%bfn1(2, 2) = -0.1499170_dp; sep%bfn2(2, 2) = 6.0000000_dp; sep%bfn3(2, 2) = 1.1862200_dp
1093 0 : sep%bfn1(3, 2) = 0.0000000_dp; sep%bfn2(3, 2) = 0.0000000_dp; sep%bfn3(3, 2) = 0.0000000_dp
1094 0 : sep%bfn1(1, 3) = 0.2617510_dp; sep%bfn2(1, 3) = 8.0000000_dp; sep%bfn3(1, 3) = 1.0639950_dp
1095 0 : sep%bfn1(2, 3) = 0.0502750_dp; sep%bfn2(2, 3) = 5.0000000_dp; sep%bfn3(2, 3) = 1.9364920_dp
1096 0 : sep%bfn1(3, 3) = 0.0000000_dp; sep%bfn2(3, 3) = 0.0000000_dp; sep%bfn3(3, 3) = 0.0000000_dp
1097 0 : sep%bfn1(1, 4) = 0.3592440_dp; sep%bfn2(1, 4) = 9.0000000_dp; sep%bfn3(1, 4) = 0.8193510_dp
1098 0 : sep%bfn1(2, 4) = 0.0747290_dp; sep%bfn2(2, 4) = 9.0000000_dp; sep%bfn3(2, 4) = 1.5744140_dp
1099 0 : sep%bfn1(3, 4) = 0.0000000_dp; sep%bfn2(3, 4) = 0.0000000_dp; sep%bfn3(3, 4) = 0.0000000_dp
1100 : CASE (6)
1101 : !Carbon
1102 34 : sep%defined = .TRUE.
1103 34 : sep%alp = 2.6482740_dp
1104 34 : sep%beta(0) = -15.7157830_dp
1105 34 : sep%beta(1) = -7.7192830_dp
1106 34 : sep%sto_exponents(0) = 1.8086650_dp
1107 34 : sep%sto_exponents(1) = 1.6851160_dp
1108 34 : sep%uss = -52.0286580_dp
1109 34 : sep%upp = -39.6142390_dp
1110 34 : sep%gss = 12.2300000_dp
1111 34 : sep%gsp = 11.4700000_dp
1112 34 : sep%gpp = 11.0800000_dp
1113 34 : sep%gp2 = 9.8400000_dp
1114 34 : sep%hsp = 2.4300000_dp
1115 34 : sep%fn1(1) = 0.0113550_dp; sep%fn2(1) = 5.0000000_dp; sep%fn3(1) = 1.6000000_dp
1116 34 : sep%fn1(2) = 0.0459240_dp; sep%fn2(2) = 5.0000000_dp; sep%fn3(2) = 1.8500000_dp
1117 34 : sep%fn1(3) = -0.0200610_dp; sep%fn2(3) = 5.0000000_dp; sep%fn3(3) = 2.0500000_dp
1118 34 : sep%fn1(4) = -0.0012600_dp; sep%fn2(4) = 5.0000000_dp; sep%fn3(4) = 2.6500000_dp
1119 : CASE (7)
1120 : !Nitrogen
1121 14 : sep%defined = .TRUE.
1122 14 : sep%alp = 2.9472860_dp
1123 14 : sep%beta(0) = -20.2991100_dp
1124 14 : sep%beta(1) = -18.2386660_dp
1125 14 : sep%sto_exponents(0) = 2.3154100_dp
1126 14 : sep%sto_exponents(1) = 2.1579400_dp
1127 14 : sep%uss = -71.8600000_dp
1128 14 : sep%upp = -57.1675810_dp
1129 14 : sep%gss = 13.5900000_dp
1130 14 : sep%gsp = 12.6600000_dp
1131 14 : sep%gpp = 12.9800000_dp
1132 14 : sep%gp2 = 11.5900000_dp
1133 14 : sep%hsp = 3.1400000_dp
1134 14 : sep%fn1(1) = 0.0252510_dp; sep%fn2(1) = 5.0000000_dp; sep%fn3(1) = 1.5000000_dp
1135 14 : sep%fn1(2) = 0.0289530_dp; sep%fn2(2) = 5.0000000_dp; sep%fn3(2) = 2.1000000_dp
1136 14 : sep%fn1(3) = -0.0058060_dp; sep%fn2(3) = 2.0000000_dp; sep%fn3(3) = 2.4000000_dp
1137 : CASE (8)
1138 : !Oxygen
1139 84 : sep%defined = .TRUE.
1140 84 : sep%alp = 4.4553710_dp
1141 84 : sep%beta(0) = -29.2727730_dp
1142 84 : sep%beta(1) = -29.2727730_dp
1143 84 : sep%sto_exponents(0) = 3.1080320_dp
1144 84 : sep%sto_exponents(1) = 2.5240390_dp
1145 84 : sep%uss = -97.8300000_dp
1146 84 : sep%upp = -78.2623800_dp
1147 84 : sep%gss = 15.4200000_dp
1148 84 : sep%gsp = 14.4800000_dp
1149 84 : sep%gpp = 14.5200000_dp
1150 84 : sep%gp2 = 12.9800000_dp
1151 84 : sep%hsp = 3.9400000_dp
1152 84 : sep%fn1(1) = 0.2809620_dp; sep%fn2(1) = 5.0000000_dp; sep%fn3(1) = 0.8479180_dp
1153 84 : sep%fn1(2) = 0.0814300_dp; sep%fn2(2) = 7.0000000_dp; sep%fn3(2) = 1.4450710_dp
1154 : CASE (9)
1155 : !Fluorine
1156 6 : sep%defined = .TRUE.
1157 6 : sep%alp = 5.5178000_dp
1158 6 : sep%beta(0) = -69.5902770_dp
1159 6 : sep%beta(1) = -27.9223600_dp
1160 6 : sep%sto_exponents(0) = 3.7700820_dp
1161 6 : sep%sto_exponents(1) = 2.4946700_dp
1162 6 : sep%uss = -136.1055790_dp
1163 6 : sep%upp = -104.8898850_dp
1164 6 : sep%gss = 16.9200000_dp
1165 6 : sep%gsp = 17.2500000_dp
1166 6 : sep%gpp = 16.7100000_dp
1167 6 : sep%gp2 = 14.9100000_dp
1168 6 : sep%hsp = 4.8300000_dp
1169 6 : sep%fn1(1) = 0.2420790_dp; sep%fn2(1) = 4.8000000_dp; sep%fn3(1) = 0.9300000_dp
1170 6 : sep%fn1(2) = 0.0036070_dp; sep%fn2(2) = 4.6000000_dp; sep%fn3(2) = 1.6600000_dp
1171 : CASE (10:11)
1172 : CASE (12)
1173 : !Magnesium
1174 0 : sep%defined = .TRUE.
1175 0 : sep%uss = -14.96959313_dp
1176 0 : sep%upp = -11.56229248_dp
1177 0 : sep%beta(0) = -1.25974355_dp
1178 0 : sep%beta(1) = -0.77836604_dp
1179 0 : sep%sto_exponents(0) = 1.22339270_dp
1180 0 : sep%sto_exponents(1) = 1.02030798_dp
1181 0 : sep%alp = 1.67049799_dp
1182 0 : sep%gss = 7.50132277_dp
1183 0 : sep%gsp = 6.34591536_dp
1184 0 : sep%gpp = 4.77534467_dp
1185 0 : sep%gp2 = 4.34017279_dp
1186 0 : sep%hsp = 0.48930466_dp
1187 0 : sep%fn1(1) = 2.55017735_dp; sep%fn2(1) = 4.29397225_dp; sep%fn3(1) = 0.79989601_dp
1188 0 : sep%fn1(2) = -0.00565806_dp; sep%fn2(2) = 2.96053910_dp; sep%fn3(2) = 1.47499983_dp
1189 0 : sep%fn1(3) = -0.00610286_dp; sep%fn2(3) = 2.61416919_dp; sep%fn3(3) = 2.42604040_dp
1190 : CASE (13)
1191 : !Aluminium
1192 0 : sep%defined = .TRUE.
1193 0 : sep%alp = 1.9765860_dp
1194 0 : sep%beta(0) = -3.8668220_dp
1195 0 : sep%beta(1) = -2.3171460_dp
1196 0 : sep%sto_exponents(0) = 1.5165930_dp
1197 0 : sep%sto_exponents(1) = 1.3063470_dp
1198 0 : sep%sto_exponents(2) = 1.0000000_dp
1199 0 : sep%uss = -24.3535850_dp
1200 0 : sep%upp = -18.3636450_dp
1201 0 : sep%gss = 8.0900000_dp
1202 0 : sep%gsp = 6.6300000_dp
1203 0 : sep%gpp = 5.9800000_dp
1204 0 : sep%gp2 = 5.4000000_dp
1205 0 : sep%hsp = 0.7000000_dp
1206 0 : sep%fn1(1) = 0.0900000_dp; sep%fn2(1) = 12.3924430_dp; sep%fn3(1) = 2.0503940_dp
1207 : CASE (14)
1208 : !Silicon
1209 2 : sep%defined = .TRUE.
1210 2 : sep%alp = 2.257816_dp
1211 2 : sep%beta(0) = -3.784852_dp
1212 2 : sep%beta(1) = -1.968123_dp
1213 2 : sep%sto_exponents(0) = 1.830697_dp
1214 2 : sep%sto_exponents(1) = 1.2849530_dp
1215 2 : sep%sto_exponents(2) = 1.0000000_dp
1216 2 : sep%uss = -33.9536220_dp
1217 2 : sep%upp = -28.9347490_dp
1218 2 : sep%gss = 9.8200000_dp
1219 2 : sep%gsp = 8.3600000_dp
1220 2 : sep%gpp = 7.3100000_dp
1221 2 : sep%gp2 = 6.5400000_dp
1222 2 : sep%hsp = 1.3200000_dp
1223 2 : sep%fn1(1) = 0.25000000_dp; sep%fn2(1) = 9.00000000_dp; sep%fn3(1) = 0.91145300_dp
1224 2 : sep%fn1(2) = 0.06151300_dp; sep%fn2(2) = 5.00000000_dp; sep%fn3(2) = 1.99556900_dp
1225 2 : sep%fn1(3) = 0.00207890_dp; sep%fn2(3) = 5.00000000_dp; sep%fn3(3) = 2.99061000_dp
1226 : CASE (15)
1227 : !Phosphorus
1228 2 : sep%defined = .TRUE.
1229 2 : sep%alp = 2.4553220_dp
1230 2 : sep%beta(0) = -6.3537640_dp
1231 2 : sep%beta(1) = -6.5907090_dp
1232 2 : sep%sto_exponents(0) = 1.9812800_dp
1233 2 : sep%sto_exponents(1) = 1.8751500_dp
1234 2 : sep%sto_exponents(2) = 1.0000000_dp
1235 2 : sep%uss = -42.0298630_dp
1236 2 : sep%upp = -34.0307090_dp
1237 2 : sep%gss = 11.5600050_dp
1238 2 : sep%gsp = 5.2374490_dp
1239 2 : sep%gpp = 7.8775890_dp
1240 2 : sep%gp2 = 7.3076480_dp
1241 2 : sep%hsp = 0.7792380_dp
1242 2 : sep%fn1(1) = -0.03182700_dp; sep%fn2(1) = 6.00000000_dp; sep%fn3(1) = 1.47432300_dp
1243 2 : sep%fn1(2) = 0.01847000_dp; sep%fn2(2) = 7.00000000_dp; sep%fn3(2) = 1.77935400_dp
1244 2 : sep%fn1(3) = 0.03329000_dp; sep%fn2(3) = 9.00000000_dp; sep%fn3(3) = 3.00657600_dp
1245 : CASE (16)
1246 : !Sulphur
1247 0 : sep%defined = .TRUE.
1248 0 : sep%alp = 2.4616480_dp
1249 0 : sep%beta(0) = -3.9205660_dp
1250 0 : sep%beta(1) = -7.9052780_dp
1251 0 : sep%sto_exponents(0) = 2.3665150_dp
1252 0 : sep%sto_exponents(1) = 1.6672630_dp
1253 0 : sep%sto_exponents(2) = 1.0000000_dp
1254 0 : sep%uss = -56.6940560_dp
1255 0 : sep%upp = -48.7170490_dp
1256 0 : sep%gss = 11.7863290_dp
1257 0 : sep%gsp = 8.6631270_dp
1258 0 : sep%gpp = 10.0393080_dp
1259 0 : sep%gp2 = 7.7816880_dp
1260 0 : sep%hsp = 2.5321370_dp
1261 0 : sep%fn1(1) = -0.50919500_dp; sep%fn2(1) = 4.59369100_dp; sep%fn3(1) = 0.77066500_dp
1262 0 : sep%fn1(2) = -0.01186300_dp; sep%fn2(2) = 5.86573100_dp; sep%fn3(2) = 1.50331300_dp
1263 0 : sep%fn1(3) = 0.01233400_dp; sep%fn2(3) = 13.55733600_dp; sep%fn3(3) = 2.00917300_dp
1264 : CASE (17)
1265 : !Chlorine
1266 0 : sep%defined = .TRUE.
1267 0 : sep%alp = 2.9193680_dp
1268 0 : sep%beta(0) = -24.5946700_dp
1269 0 : sep%beta(1) = -14.6372160_dp
1270 0 : sep%sto_exponents(0) = 3.6313760_dp
1271 0 : sep%sto_exponents(1) = 2.0767990_dp
1272 0 : sep%sto_exponents(2) = 1.0000000_dp
1273 0 : sep%uss = -111.6139480_dp
1274 0 : sep%upp = -76.6401070_dp
1275 0 : sep%gss = 15.0300000_dp
1276 0 : sep%gsp = 13.1600000_dp
1277 0 : sep%gpp = 11.3000000_dp
1278 0 : sep%gp2 = 9.9700000_dp
1279 0 : sep%hsp = 2.4200000_dp
1280 0 : sep%fn1(1) = 0.0942430_dp; sep%fn2(1) = 4.0000000_dp; sep%fn3(1) = 1.3000000_dp
1281 0 : sep%fn1(2) = 0.0271680_dp; sep%fn2(2) = 4.0000000_dp; sep%fn3(2) = 2.1000000_dp
1282 : CASE (18:29)
1283 : CASE (30)
1284 : !Zinc
1285 0 : sep%defined = .TRUE.
1286 0 : sep%uss = -21.0400080_dp
1287 0 : sep%upp = -17.6555740_dp
1288 0 : sep%beta(0) = -1.9974290_dp
1289 0 : sep%beta(1) = -4.7581190_dp
1290 0 : sep%sto_exponents(0) = 1.9542990_dp
1291 0 : sep%sto_exponents(1) = 1.3723650_dp
1292 0 : sep%sto_exponents(2) = 1.0000000_dp
1293 0 : sep%alp = 1.4845630_dp
1294 0 : sep%gss = 11.8000000_dp
1295 0 : sep%gsp = 11.1820180_dp
1296 0 : sep%gpp = 13.3000000_dp
1297 0 : sep%gp2 = 12.9305200_dp
1298 0 : sep%hsp = 0.4846060_dp
1299 : CASE (31)
1300 : CASE (32)
1301 : !Germanium
1302 0 : sep%defined = .TRUE.
1303 0 : sep%uss = -34.1838890_dp
1304 0 : sep%upp = -28.6408110_dp
1305 0 : sep%beta(0) = -4.3566070_dp
1306 0 : sep%beta(1) = -0.9910910_dp
1307 0 : sep%sto_exponents(0) = 1.2196310_dp
1308 0 : sep%sto_exponents(1) = 1.9827940_dp
1309 0 : sep%sto_exponents(2) = 1.0000000_dp
1310 0 : sep%alp = 2.1364050_dp
1311 0 : sep%gss = 10.1686050_dp
1312 0 : sep%gsp = 8.1444730_dp
1313 0 : sep%gpp = 6.6719020_dp
1314 0 : sep%gp2 = 6.2697060_dp
1315 0 : sep%hsp = 0.9370930_dp
1316 : CASE (33:34)
1317 : !see calpar.F90 for additional constraint params
1318 : ! DATA FOR ELEMENT 33 ARSENIC
1319 : ! data ussam1(33)/ - 41.6817510e0_dp/
1320 : ! data uppam1(33)/ - 33.4506152e0_dp/
1321 : ! data betasa(33)/ - 5.6481504e0_dp/
1322 : ! data betapa(33)/ - 4.9979109e0_dp/
1323 : ! data zsam1(33)/ 2.2576897e0_dp/
1324 : ! data zpam1(33)/ 1.7249710e0_dp/
1325 : ! data alpam1(33)/ 2.2405380e0_dp/
1326 : ! data gssam1(33)/ 11.0962258e0_dp/
1327 : ! data gspam1(33)/ 4.9259328e0_dp/
1328 : ! data gppam1(33)/ 7.8781648e0_dp/
1329 : ! data gp2am1(33)/ 7.5961088e0_dp/
1330 : ! data hspam1(33)/ 0.6246173e0_dp/
1331 : ! data guesa1(33,1)/ - 0.0073614e0_dp/
1332 : ! data guesa2(33,1)/ 4.9433993e0_dp/
1333 : ! data guesa3(33,1)/ 1.4544264e0_dp/
1334 : ! data guesa1(33,2)/ 0.0437629e0_dp/
1335 : ! data guesa2(33,2)/ 3.1944613e0_dp/
1336 : ! data guesa3(33,2)/ 2.0144939e0_dp/
1337 : ! DATA FOR ELEMENT 34 SELENIUM
1338 : ! data ussam1(34)/ - 41.9984056e0_dp/
1339 : ! data uppam1(34)/ - 32.8575485e0_dp/
1340 : ! data betasa(34)/ - 3.1470826e0_dp/
1341 : ! data betapa(34)/ - 6.1468406e0_dp/
1342 : ! data zsam1(34)/ 2.6841570e0_dp/
1343 : ! data zpam1(34)/ 2.0506164e0_dp/
1344 : ! data alpam1(34)/ 2.6375694e0_dp/
1345 : ! data gssam1(34)/ 6.7908891e0_dp/
1346 : ! data gspam1(34)/ 6.4812786e0_dp/
1347 : ! data gppam1(34)/ 6.4769273e0_dp/
1348 : ! data gp2am1(34)/ 5.2796993e0_dp/
1349 : ! data hspam1(34)/ 4.4548356e0_dp/
1350 : ! data guesa1(34,1)/ 0.1116681e0_dp/
1351 : ! data guesa2(34,1)/ 6.5086644e0_dp/
1352 : ! data guesa3(34,1)/ 1.4981077e0_dp/
1353 : ! data guesa1(34,2)/ 0.0396143e0_dp/
1354 : ! data guesa2(34,2)/ 6.5241228e0_dp/
1355 : ! data guesa3(34,2)/ 2.0751916e0_dp/
1356 : !
1357 : CASE (35)
1358 : !Bromine
1359 0 : sep%defined = .TRUE.
1360 0 : sep%alp = 2.5765460_dp
1361 0 : sep%beta(0) = -19.3998800_dp
1362 0 : sep%beta(1) = -8.9571950_dp
1363 0 : sep%sto_exponents(0) = 3.0641330_dp
1364 0 : sep%sto_exponents(1) = 2.0383330_dp
1365 0 : sep%sto_exponents(2) = 1.0000000_dp
1366 0 : sep%uss = -104.6560630_dp
1367 0 : sep%upp = -74.9300520_dp
1368 0 : sep%gss = 15.0364395_dp
1369 0 : sep%gsp = 13.0346824_dp
1370 0 : sep%gpp = 11.2763254_dp
1371 0 : sep%gp2 = 9.8544255_dp
1372 0 : sep%hsp = 2.4558683_dp
1373 0 : sep%fn1(1) = 0.0666850_dp; sep%fn2(1) = 4.0000000_dp; sep%fn3(1) = 1.5000000_dp
1374 0 : sep%fn1(2) = 0.0255680_dp; sep%fn2(2) = 4.0000000_dp; sep%fn3(2) = 2.3000000_dp
1375 : CASE (36:49)
1376 : CASE (50)
1377 : !Tin
1378 0 : sep%defined = .TRUE.
1379 0 : sep%alp = 1.8369360_dp
1380 0 : sep%beta(0) = -3.2350000_dp
1381 0 : sep%beta(1) = -2.5778900_dp
1382 0 : sep%sto_exponents(0) = 2.5993760_dp
1383 0 : sep%sto_exponents(1) = 1.6959620_dp
1384 0 : sep%sto_exponents(2) = 1.0000000_dp
1385 0 : sep%uss = -35.4967410_dp
1386 0 : sep%upp = -28.0976360_dp
1387 0 : sep%gss = 9.8000000_dp
1388 0 : sep%gsp = 8.3000000_dp
1389 0 : sep%gpp = 7.3000000_dp
1390 0 : sep%gp2 = 6.5000000_dp
1391 0 : sep%hsp = 1.3000000_dp
1392 : CASE (51:52)
1393 : ! DATA FOR ELEMENT 51 ANTIMONY
1394 : ! data ussam1(51)/ - 44.4381620e0_dp/
1395 : ! data uppam1(51)/ - 32.3895140e0_dp/
1396 : ! data betasa(51)/ - 7.3823300e0_dp/
1397 : ! data betapa(51)/ - 3.6331190e0_dp/
1398 : ! data zsam1(51)/ 2.2548230e0_dp/
1399 : ! data zpam1(51)/ 2.2185920e0_dp/
1400 : ! data alpam1(51)/ 2.2763310e0_dp/
1401 : ! data gssam1(51)/ 11.4302510e0_dp/
1402 : ! data gspam1(51)/ 5.7879220e0_dp/
1403 : ! data gppam1(51)/ 6.4240940e0_dp/
1404 : ! data gp2am1(51)/ 6.8491810e0_dp/
1405 : ! data hspam1(51)/ 0.5883400e0_dp/
1406 : ! data guesa1(51,1)/ - 0.5964470e0_dp/
1407 : ! data guesa2(51,1)/ 6.0279500e0_dp/
1408 : ! data guesa3(51,1)/ 1.7103670e0_dp/
1409 : ! data guesa1(51,2)/ 0.8955130e0_dp/
1410 : ! data guesa2(51,2)/ 3.0281090e0_dp/
1411 : ! data guesa3(51,2)/ 1.5383180e0_dp/
1412 : ! DATA FOR ELEMENT 52 TELLURIUM
1413 : ! data ussam1(52)/ - 39.2454230e0_dp/
1414 : ! data uppam1(52)/ - 30.8515845e0_dp/
1415 : ! data betasa(52)/ - 8.3897294e0_dp/
1416 : ! data betapa(52)/ - 5.1065429e0_dp/
1417 : ! data zsam1(52)/ 2.1321165e0_dp/
1418 : ! data zpam1(52)/ 1.9712680e0_dp/
1419 : ! data alpam1(52)/ 6.0171167e0_dp/
1420 : ! data gssam1(52)/ 4.9925231e0_dp/
1421 : ! data gspam1(52)/ 4.9721484e0_dp/
1422 : ! data gppam1(52)/ 7.2097852e0_dp/
1423 : ! data gp2am1(52)/ 5.6211521e0_dp/
1424 : ! data hspam1(52)/ 4.0071821e0_dp/
1425 : ! data guesa1(52,1)/ 0.4873378e0_dp/
1426 : ! data guesa2(52,1)/ 6.0519413e0_dp/
1427 : ! data guesa3(52,1)/ 1.3079857e0_dp/
1428 : ! data guesa1(52,2)/ 0.1520464e0_dp/
1429 : ! data guesa2(52,2)/ 3.8304067e0_dp/
1430 : ! data guesa3(52,2)/ 2.0899707e0_dp/
1431 : CASE (53)
1432 : !Iodine
1433 0 : sep%defined = .TRUE.
1434 0 : sep%uss = -103.5896630_dp
1435 0 : sep%upp = -74.4299970_dp
1436 0 : sep%beta(0) = -8.4433270_dp
1437 0 : sep%beta(1) = -6.3234050_dp
1438 0 : sep%sto_exponents(0) = 2.1028580_dp
1439 0 : sep%sto_exponents(1) = 2.1611530_dp
1440 0 : sep%sto_exponents(2) = 1.0000000_dp
1441 0 : sep%alp = 2.2994240_dp
1442 0 : sep%gss = 15.0404486_dp
1443 0 : sep%gsp = 13.0565580_dp
1444 0 : sep%gpp = 11.1477837_dp
1445 0 : sep%gp2 = 9.9140907_dp
1446 0 : sep%hsp = 2.4563820_dp
1447 0 : sep%fn1(1) = 0.0043610_dp; sep%fn2(1) = 2.3000000_dp; sep%fn3(1) = 1.8000000_dp
1448 0 : sep%fn1(2) = 0.0157060_dp; sep%fn2(2) = 3.0000000_dp; sep%fn3(2) = 2.2400000_dp
1449 : CASE (80)
1450 : !Mercury
1451 0 : sep%defined = .TRUE.
1452 0 : sep%uss = -19.9415780_dp
1453 0 : sep%upp = -11.1108700_dp
1454 0 : sep%beta(0) = -0.9086570_dp
1455 0 : sep%beta(1) = -4.9093840_dp
1456 0 : sep%sto_exponents(0) = 2.0364130_dp
1457 0 : sep%sto_exponents(1) = 1.9557660_dp
1458 0 : sep%sto_exponents(2) = 1.0000000_dp
1459 0 : sep%alp = 1.4847340_dp
1460 0 : sep%gss = 10.8000000_dp
1461 0 : sep%gsp = 9.3000000_dp
1462 0 : sep%gpp = 14.3000000_dp
1463 0 : sep%gp2 = 13.5000000_dp
1464 0 : sep%hsp = 1.3000000_dp
1465 : CASE (81)
1466 : CASE (82)
1467 : !Lead
1468 0 : sep%defined = .TRUE.
1469 0 : sep%uss = -47.3196920_dp
1470 0 : sep%upp = -28.8475600_dp
1471 0 : sep%beta(0) = -8.0423870_dp
1472 0 : sep%beta(1) = -3.0000000_dp
1473 0 : sep%sto_exponents(0) = 2.4982860_dp
1474 0 : sep%sto_exponents(1) = 1.7283330_dp
1475 0 : sep%sto_exponents(2) = 1.0000000_dp
1476 0 : sep%alp = 1.7283330_dp
1477 0 : sep%gss = 9.8000000_dp
1478 0 : sep%gsp = 8.3000000_dp
1479 0 : sep%gpp = 7.3000000_dp
1480 0 : sep%gp2 = 6.5000000_dp
1481 268 : sep%hsp = 1.3000000_dp
1482 : CASE (83:nelem)
1483 : END SELECT
1484 : ! Finalize parameters for the element
1485 268 : CALL valence_electrons(sep, extended_basis_set=.FALSE.)
1486 268 : CALL calpar(z, sep)
1487 268 : CALL convert_param_to_cp2k(sep)
1488 :
1489 268 : END SUBROUTINE am1_default_parameter
1490 :
1491 : ! **************************************************************************************************
1492 : !> \brief Default parameter sets for semi empirical models: RM1
1493 : !> \param sep ...
1494 : !> \param z ...
1495 : ! **************************************************************************************************
1496 4 : SUBROUTINE rm1_default_parameter(sep, z)
1497 : TYPE(semi_empirical_type), POINTER :: sep
1498 : INTEGER :: z
1499 :
1500 4 : sep%typ = do_method_rm1
1501 4 : sep%name = ptable(z)%name
1502 4 : sep%eheat = ptable(z)%heat_of_formation/kcalmol
1503 4 : sep%z = z
1504 :
1505 0 : SELECT CASE (z)
1506 : CASE DEFAULT
1507 0 : CPABORT("invalid atomic number")
1508 : CASE (0)
1509 0 : sep%defined = .TRUE.
1510 : CASE (1)
1511 : !Hydrogen
1512 2 : sep%defined = .TRUE.
1513 2 : sep%alp = 3.06835947_dp
1514 2 : sep%beta(0) = -5.76544469_dp
1515 2 : sep%sto_exponents(0) = 1.08267366_dp
1516 2 : sep%uss = -11.96067697_dp
1517 2 : sep%gss = 13.98321296_dp
1518 2 : sep%fn1(1) = 0.10288875_dp; sep%fn2(1) = 5.90172268_dp; sep%fn3(1) = 1.17501185_dp
1519 2 : sep%fn1(2) = 0.06457449_dp; sep%fn2(2) = 6.41785671_dp; sep%fn3(2) = 1.93844484_dp
1520 2 : sep%fn1(3) = -0.03567387_dp; sep%fn2(3) = 2.80473127_dp; sep%fn3(3) = 1.63655241_dp
1521 : CASE (2:5)
1522 : CASE (6)
1523 : !Carbon
1524 2 : sep%defined = .TRUE.
1525 2 : sep%alp = 2.79282078_dp
1526 2 : sep%beta(0) = -15.45932428_dp
1527 2 : sep%beta(1) = -8.23608638_dp
1528 2 : sep%sto_exponents(0) = 1.85018803_dp
1529 2 : sep%sto_exponents(1) = 1.76830093_dp
1530 2 : sep%uss = -51.72556032_dp
1531 2 : sep%upp = -39.40728943_dp
1532 2 : sep%gss = 13.05312440_dp
1533 2 : sep%gsp = 11.33479389_dp
1534 2 : sep%gpp = 10.95113739_dp
1535 2 : sep%gp2 = 9.72395099_dp
1536 2 : sep%hsp = 1.55215133_dp
1537 2 : sep%fn1(1) = 0.07462271_dp; sep%fn2(1) = 5.73921605_dp; sep%fn3(1) = 1.04396983_dp
1538 2 : sep%fn1(2) = 0.01177053_dp; sep%fn2(2) = 6.92401726_dp; sep%fn3(2) = 1.66159571_dp
1539 2 : sep%fn1(3) = 0.03720662_dp; sep%fn2(3) = 6.26158944_dp; sep%fn3(3) = 1.63158721_dp
1540 2 : sep%fn1(4) = -0.00270657_dp; sep%fn2(4) = 9.00003735_dp; sep%fn3(4) = 2.79557901_dp
1541 : CASE (7)
1542 : !Nitrogen
1543 0 : sep%defined = .TRUE.
1544 0 : sep%alp = 2.96422542_dp
1545 0 : sep%beta(0) = -20.87124548_dp
1546 0 : sep%beta(1) = -16.67171853_dp
1547 0 : sep%sto_exponents(0) = 2.37447159_dp
1548 0 : sep%sto_exponents(1) = 1.97812569_dp
1549 0 : sep%uss = -70.85123715_dp
1550 0 : sep%upp = -57.97730920_dp
1551 0 : sep%gss = 13.08736234_dp
1552 0 : sep%gsp = 13.21226834_dp
1553 0 : sep%gpp = 13.69924324_dp
1554 0 : sep%gp2 = 11.94103953_dp
1555 0 : sep%hsp = 5.00000846_dp
1556 0 : sep%fn1(1) = 0.06073380_dp; sep%fn2(1) = 4.58892946_dp; sep%fn3(1) = 1.37873881_dp
1557 0 : sep%fn1(2) = 0.02438558_dp; sep%fn2(2) = 4.62730519_dp; sep%fn3(2) = 2.08370698_dp
1558 0 : sep%fn1(3) = -0.02283430_dp; sep%fn2(3) = 2.05274659_dp; sep%fn3(3) = 1.86763816_dp
1559 : CASE (8)
1560 : !Oxygen
1561 0 : sep%defined = .TRUE.
1562 0 : sep%alp = 4.17196717_dp
1563 0 : sep%beta(0) = -29.85101212_dp
1564 0 : sep%beta(1) = -29.15101314_dp
1565 0 : sep%sto_exponents(0) = 3.17936914_dp
1566 0 : sep%sto_exponents(1) = 2.55361907_dp
1567 0 : sep%uss = -96.94948069_dp
1568 0 : sep%upp = -77.89092978_dp
1569 0 : sep%gss = 14.00242788_dp
1570 0 : sep%gsp = 14.95625043_dp
1571 0 : sep%gpp = 14.14515138_dp
1572 0 : sep%gp2 = 12.70325497_dp
1573 0 : sep%hsp = 3.93217161_dp
1574 0 : sep%fn1(1) = 0.23093552_dp; sep%fn2(1) = 5.21828736_dp; sep%fn3(1) = 0.90363555_dp
1575 0 : sep%fn1(2) = 0.05859873_dp; sep%fn2(2) = 7.42932932_dp; sep%fn3(2) = 1.51754610_dp
1576 : CASE (9)
1577 : !Fluorine
1578 0 : sep%defined = .TRUE.
1579 0 : sep%alp = 6.00000062_dp
1580 0 : sep%beta(0) = -70.00000512_dp
1581 0 : sep%beta(1) = -32.67982711_dp
1582 0 : sep%sto_exponents(0) = 4.40337913_dp
1583 0 : sep%sto_exponents(1) = 2.64841556_dp
1584 0 : sep%uss = -134.18369591_dp
1585 0 : sep%upp = -107.84660920_dp
1586 0 : sep%gss = 16.72091319_dp
1587 0 : sep%gsp = 16.76142629_dp
1588 0 : sep%gpp = 15.22581028_dp
1589 0 : sep%gp2 = 14.86578679_dp
1590 0 : sep%hsp = 1.99766171_dp
1591 0 : sep%fn1(1) = 0.40302025_dp; sep%fn2(1) = 7.20441959_dp; sep%fn3(1) = 0.81653013_dp
1592 0 : sep%fn1(2) = 0.07085831_dp; sep%fn2(2) = 9.00001562_dp; sep%fn3(2) = 1.43802381_dp
1593 : CASE (10:14)
1594 : CASE (15)
1595 : !Phosphorus
1596 0 : sep%defined = .TRUE.
1597 0 : sep%alp = 1.90993294_dp
1598 0 : sep%beta(0) = -6.13514969_dp
1599 0 : sep%beta(1) = -5.94442127_dp
1600 0 : sep%sto_exponents(0) = 2.12240118_dp
1601 0 : sep%sto_exponents(1) = 1.74327954_dp
1602 0 : sep%sto_exponents(2) = 1.00000000_dp
1603 0 : sep%uss = -41.81533184_dp
1604 0 : sep%upp = -34.38342529_dp
1605 0 : sep%gss = 11.08059265_dp
1606 0 : sep%gsp = 5.68339201_dp
1607 0 : sep%gpp = 7.60417563_dp
1608 0 : sep%gp2 = 7.40265182_dp
1609 0 : sep%hsp = 1.16181792_dp
1610 0 : sep%fn1(1) = -0.41063467_dp; sep%fn2(1) = 6.08752832_dp; sep%fn3(1) = 1.31650261_dp
1611 0 : sep%fn1(2) = -0.16299288_dp; sep%fn2(2) = 7.09472602_dp; sep%fn3(2) = 1.90721319_dp
1612 0 : sep%fn1(3) = -0.04887125_dp; sep%fn2(3) = 8.99979308_dp; sep%fn3(3) = 2.65857780_dp
1613 : CASE (16)
1614 : !Sulphur
1615 0 : sep%defined = .TRUE.
1616 0 : sep%alp = 2.44015636_dp
1617 0 : sep%beta(0) = -1.95910719_dp
1618 0 : sep%beta(1) = -8.77430652_dp
1619 0 : sep%sto_exponents(0) = 2.13344308_dp
1620 0 : sep%sto_exponents(1) = 1.87460650_dp
1621 0 : sep%sto_exponents(2) = 1.00000000_dp
1622 0 : sep%uss = -55.16775121_dp
1623 0 : sep%upp = -46.52930422_dp
1624 0 : sep%gss = 12.48828408_dp
1625 0 : sep%gsp = 8.56910574_dp
1626 0 : sep%gpp = 8.52301167_dp
1627 0 : sep%gp2 = 7.66863296_dp
1628 0 : sep%hsp = 3.88978932_dp
1629 0 : sep%fn1(1) = -0.74601055_dp; sep%fn2(1) = 4.81038002_dp; sep%fn3(1) = 0.59380129_dp
1630 0 : sep%fn1(2) = -0.06519286_dp; sep%fn2(2) = 7.20760864_dp; sep%fn3(2) = 1.29492008_dp
1631 0 : sep%fn1(3) = -0.00655977_dp; sep%fn2(3) = 9.00000180_dp; sep%fn3(3) = 1.80060151_dp
1632 : CASE (17)
1633 : !Chlorine
1634 0 : sep%defined = .TRUE.
1635 0 : sep%alp = 3.69358828_dp
1636 0 : sep%beta(0) = -19.92430432_dp
1637 0 : sep%beta(1) = -11.52935197_dp
1638 0 : sep%sto_exponents(0) = 3.86491071_dp
1639 0 : sep%sto_exponents(1) = 1.89593144_dp
1640 0 : sep%sto_exponents(2) = 1.00000000_dp
1641 0 : sep%uss = -118.47306918_dp
1642 0 : sep%upp = -76.35330340_dp
1643 0 : sep%gss = 15.36023105_dp
1644 0 : sep%gsp = 13.30671171_dp
1645 0 : sep%gpp = 12.56502640_dp
1646 0 : sep%gp2 = 9.66397083_dp
1647 0 : sep%hsp = 1.76489897_dp
1648 0 : sep%fn1(1) = 0.12947108_dp; sep%fn2(1) = 2.97724424_dp; sep%fn3(1) = 1.46749784_dp
1649 0 : sep%fn1(2) = 0.00288899_dp; sep%fn2(2) = 7.09827589_dp; sep%fn3(2) = 2.50002723_dp
1650 : CASE (18:34)
1651 : CASE (35)
1652 : !Bromine
1653 0 : sep%defined = .TRUE.
1654 0 : sep%alp = 2.86710532_dp
1655 0 : sep%beta(0) = -1.34139841_dp
1656 0 : sep%beta(1) = -8.20225991_dp
1657 0 : sep%sto_exponents(0) = 5.73157215_dp
1658 0 : sep%sto_exponents(1) = 2.03147582_dp
1659 0 : sep%sto_exponents(2) = 1.00000000_dp
1660 0 : sep%uss = -113.48398183_dp
1661 0 : sep%upp = -76.18720023_dp
1662 0 : sep%gss = 17.11563074_dp
1663 0 : sep%gsp = 15.62419251_dp
1664 0 : sep%gpp = 10.73546293_dp
1665 0 : sep%gp2 = 8.86056199_dp
1666 0 : sep%hsp = 2.23512762_dp
1667 0 : sep%fn1(1) = 0.98689937_dp; sep%fn2(1) = 4.28484191_dp; sep%fn3(1) = 2.00019696_dp
1668 0 : sep%fn1(2) = -0.92731247_dp; sep%fn2(2) = 4.54005910_dp; sep%fn3(2) = 2.01617695_dp
1669 : CASE (36:49)
1670 : CASE (50)
1671 : CASE (51:52)
1672 : CASE (53)
1673 : !Iodine
1674 0 : sep%defined = .TRUE.
1675 0 : sep%alp = 2.14157092_dp
1676 0 : sep%beta(0) = -4.19316149_dp
1677 0 : sep%beta(1) = -4.40038412_dp
1678 0 : sep%sto_exponents(0) = 2.53003753_dp
1679 0 : sep%sto_exponents(1) = 2.31738678_dp
1680 0 : sep%sto_exponents(2) = 1.0000000_dp
1681 0 : sep%uss = -74.89997837_dp
1682 0 : sep%upp = -51.41023805_dp
1683 0 : sep%gss = 19.99974131_dp
1684 0 : sep%gsp = 7.68957672_dp
1685 0 : sep%gpp = 7.30488343_dp
1686 0 : sep%gp2 = 6.85424614_dp
1687 0 : sep%hsp = 1.41602940_dp
1688 0 : sep%fn1(1) = -0.08147724_dp; sep%fn2(1) = 1.56065072_dp; sep%fn3(1) = 2.00002063_dp
1689 4 : sep%fn1(2) = 0.05914991_dp; sep%fn2(2) = 5.76111270_dp; sep%fn3(2) = 2.20488800_dp
1690 : CASE (80:nelem)
1691 : END SELECT
1692 : ! Finalize parameters for the element
1693 4 : CALL valence_electrons(sep, extended_basis_set=.FALSE.)
1694 4 : CALL calpar(z, sep)
1695 4 : CALL convert_param_to_cp2k(sep)
1696 :
1697 4 : END SUBROUTINE rm1_default_parameter
1698 :
1699 : ! **************************************************************************************************
1700 : !> \brief Default parameter sets for semi empirical models: PM3
1701 : !> \param sep ...
1702 : !> \param z ...
1703 : ! **************************************************************************************************
1704 98 : SUBROUTINE pm3_default_parameter(sep, z)
1705 : TYPE(semi_empirical_type), POINTER :: sep
1706 : INTEGER :: z
1707 :
1708 98 : sep%typ = do_method_pm3
1709 98 : sep%name = ptable(z)%name
1710 98 : sep%eheat = ptable(z)%heat_of_formation/kcalmol
1711 98 : sep%z = z
1712 :
1713 0 : SELECT CASE (z)
1714 : CASE DEFAULT
1715 0 : CPABORT("invalid atomic number")
1716 : CASE (0)
1717 0 : sep%defined = .TRUE.
1718 : CASE (1)
1719 : !Hydrogen
1720 42 : sep%defined = .TRUE.
1721 42 : sep%uss = -13.0733210_dp
1722 42 : sep%beta(0) = -5.6265120_dp
1723 42 : sep%sto_exponents(0) = 0.9678070_dp
1724 42 : sep%alp = 3.3563860_dp
1725 42 : sep%gss = 14.7942080_dp
1726 42 : sep%fn1(1) = 1.1287500_dp; sep%fn2(1) = 5.0962820_dp; sep%fn3(1) = 1.5374650_dp
1727 42 : sep%fn1(2) = -1.0603290_dp; sep%fn2(2) = 6.0037880_dp; sep%fn3(2) = 1.5701890_dp
1728 42 : sep%ass = 1.0e-10_dp
1729 42 : sep%asp = 3.13469_dp
1730 42 : sep%app = 0.604262_dp
1731 : CASE (2)
1732 : CASE (3)
1733 : !Lithium
1734 0 : sep%defined = .TRUE.
1735 0 : sep%uss = -5.3000000_dp
1736 0 : sep%upp = -3.4000000_dp
1737 0 : sep%beta(0) = -0.5500000_dp
1738 0 : sep%beta(1) = -1.5000000_dp
1739 0 : sep%sto_exponents(0) = 0.6500000_dp
1740 0 : sep%sto_exponents(1) = 0.7500000_dp
1741 0 : sep%alp = 1.2550000_dp
1742 0 : sep%gss = 4.5000000_dp
1743 0 : sep%gsp = 3.0000000_dp
1744 0 : sep%gpp = 5.2500000_dp
1745 0 : sep%gp2 = 4.5000000_dp
1746 0 : sep%hsp = 0.1500000_dp
1747 0 : sep%fn1(1) = -0.4500000_dp; sep%fn2(1) = 5.0000000_dp; sep%fn3(1) = 1.0000000_dp
1748 0 : sep%fn1(2) = 0.8000000_dp; sep%fn2(2) = 6.5000000_dp; sep%fn3(2) = 1.0000000_dp
1749 : CASE (4)
1750 : !Beryllium
1751 0 : sep%defined = .TRUE.
1752 0 : sep%uss = -17.2647520_dp
1753 0 : sep%upp = -11.3042430_dp
1754 0 : sep%beta(0) = -3.9620530_dp
1755 0 : sep%beta(1) = -2.7806840_dp
1756 0 : sep%sto_exponents(0) = 0.8774390_dp
1757 0 : sep%sto_exponents(1) = 1.5087550_dp
1758 0 : sep%alp = 1.5935360_dp
1759 0 : sep%gss = 9.0128510_dp
1760 0 : sep%gsp = 6.5761990_dp
1761 0 : sep%gpp = 6.0571820_dp
1762 0 : sep%gp2 = 9.0052190_dp
1763 0 : sep%hsp = 0.5446790_dp
1764 0 : sep%fn1(1) = 1.6315720_dp; sep%fn2(1) = 2.6729620_dp; sep%fn3(1) = 1.7916860_dp
1765 0 : sep%fn1(2) = -2.1109590_dp; sep%fn2(2) = 1.9685940_dp; sep%fn3(2) = 1.7558710_dp
1766 : CASE (5)
1767 : !Boron
1768 0 : sep%defined = .TRUE.
1769 0 : sep%uss = -28.3539160_dp
1770 0 : sep%upp = -23.9738780_dp
1771 0 : sep%beta(0) = -5.5215820_dp
1772 0 : sep%beta(1) = -5.9611770_dp
1773 0 : sep%sto_exponents(0) = 0.9885410_dp
1774 0 : sep%sto_exponents(1) = 1.9094410_dp
1775 0 : sep%alp = 2.4981070_dp
1776 0 : sep%gss = 8.8104530_dp
1777 0 : sep%gsp = 10.2992280_dp
1778 0 : sep%gpp = 4.9891680_dp
1779 0 : sep%gp2 = 7.2899770_dp
1780 0 : sep%hsp = 0.8370320_dp
1781 0 : sep%fn1(1) = 3.0046640_dp; sep%fn2(1) = 6.0288690_dp; sep%fn3(1) = 0.3472230_dp
1782 0 : sep%fn1(2) = 0.0201950_dp; sep%fn2(2) = 6.0106580_dp; sep%fn3(2) = 1.2140670_dp
1783 : CASE (6)
1784 : !Carbon
1785 34 : sep%defined = .TRUE.
1786 34 : sep%uss = -47.2703200_dp
1787 34 : sep%upp = -36.2669180_dp
1788 34 : sep%beta(0) = -11.9100150_dp
1789 34 : sep%beta(1) = -9.8027550_dp
1790 34 : sep%sto_exponents(0) = 1.5650850_dp
1791 34 : sep%sto_exponents(1) = 1.8423450_dp
1792 34 : sep%alp = 2.7078070_dp
1793 34 : sep%gss = 11.2007080_dp
1794 34 : sep%gsp = 10.2650270_dp
1795 34 : sep%gpp = 10.7962920_dp
1796 34 : sep%gp2 = 9.0425660_dp
1797 34 : sep%hsp = 2.2909800_dp
1798 34 : sep%fn1(1) = 0.0501070_dp; sep%fn2(1) = 6.0031650_dp; sep%fn3(1) = 1.6422140_dp
1799 34 : sep%fn1(2) = 0.0507330_dp; sep%fn2(2) = 6.0029790_dp; sep%fn3(2) = 0.8924880_dp
1800 : CASE (7)
1801 : !Nitrogen
1802 6 : sep%defined = .TRUE.
1803 6 : sep%uss = -49.3356720_dp
1804 6 : sep%upp = -47.5097360_dp
1805 6 : sep%beta(0) = -14.0625210_dp
1806 6 : sep%beta(1) = -20.0438480_dp
1807 6 : sep%sto_exponents(0) = 2.0280940_dp
1808 6 : sep%sto_exponents(1) = 2.3137280_dp
1809 6 : sep%alp = 2.8305450_dp
1810 6 : sep%gss = 11.9047870_dp
1811 6 : sep%gsp = 7.3485650_dp
1812 6 : sep%gpp = 11.7546720_dp
1813 6 : sep%gp2 = 10.8072770_dp
1814 6 : sep%hsp = 1.1367130_dp
1815 6 : sep%fn1(1) = 1.5016740_dp; sep%fn2(1) = 5.9011480_dp; sep%fn3(1) = 1.7107400_dp
1816 6 : sep%fn1(2) = -1.5057720_dp; sep%fn2(2) = 6.0046580_dp; sep%fn3(2) = 1.7161490_dp
1817 : CASE (8)
1818 : !Oxygen
1819 14 : sep%defined = .TRUE.
1820 14 : sep%uss = -86.9930020_dp
1821 14 : sep%upp = -71.8795800_dp
1822 14 : sep%beta(0) = -45.2026510_dp
1823 14 : sep%beta(1) = -24.7525150_dp
1824 14 : sep%sto_exponents(0) = 3.7965440_dp
1825 14 : sep%sto_exponents(1) = 2.3894020_dp
1826 14 : sep%alp = 3.2171020_dp
1827 14 : sep%gss = 15.7557600_dp
1828 14 : sep%gsp = 10.6211600_dp
1829 14 : sep%gpp = 13.6540160_dp
1830 14 : sep%gp2 = 12.4060950_dp
1831 14 : sep%hsp = 0.5938830_dp
1832 14 : sep%fn1(1) = -1.1311280_dp; sep%fn2(1) = 6.0024770_dp; sep%fn3(1) = 1.6073110_dp
1833 14 : sep%fn1(2) = 1.1378910_dp; sep%fn2(2) = 5.9505120_dp; sep%fn3(2) = 1.5983950_dp
1834 14 : sep%ass = 1.0e-10_dp
1835 14 : sep%asp = 6.906169_dp
1836 14 : sep%app = 0.911779_dp
1837 : CASE (9)
1838 : !Fluorine
1839 0 : sep%defined = .TRUE.
1840 0 : sep%uss = -110.4353030_dp
1841 0 : sep%upp = -105.6850470_dp
1842 0 : sep%beta(0) = -48.4059390_dp
1843 0 : sep%beta(1) = -27.7446600_dp
1844 0 : sep%sto_exponents(0) = 4.7085550_dp
1845 0 : sep%sto_exponents(1) = 2.4911780_dp
1846 0 : sep%alp = 3.3589210_dp
1847 0 : sep%gss = 10.4966670_dp
1848 0 : sep%gsp = 16.0736890_dp
1849 0 : sep%gpp = 14.8172560_dp
1850 0 : sep%gp2 = 14.4183930_dp
1851 0 : sep%hsp = 0.7277630_dp
1852 0 : sep%fn1(1) = -0.0121660_dp; sep%fn2(1) = 6.0235740_dp; sep%fn3(1) = 1.8568590_dp
1853 0 : sep%fn1(2) = -0.0028520_dp; sep%fn2(2) = 6.0037170_dp; sep%fn3(2) = 2.6361580_dp
1854 : CASE (10)
1855 : CASE (11)
1856 : !Sodium
1857 0 : sep%defined = .TRUE.
1858 0 : sep%uss = -4.7683450_dp
1859 0 : sep%upp = -4.7703090_dp
1860 0 : sep%beta(0) = -0.5354170_dp
1861 0 : sep%beta(1) = 0.0548760_dp
1862 0 : sep%sto_exponents(0) = 0.6767940_dp
1863 0 : sep%sto_exponents(1) = 0.9876530_dp
1864 0 : sep%alp = 1.6810000_dp
1865 0 : sep%gss = 5.1531420_dp
1866 0 : sep%gsp = 3.1778570_dp
1867 0 : sep%gpp = 3.7335330_dp
1868 0 : sep%gp2 = 11.5386740_dp
1869 0 : sep%hsp = 0.5455510_dp
1870 0 : sep%fn1(1) = 0.4175960_dp; sep%fn2(1) = 8.5969780_dp; sep%fn3(1) = 1.6731780_dp
1871 0 : sep%fn1(2) = 0.4432600_dp; sep%fn2(2) = 3.3594960_dp; sep%fn3(2) = 2.2315110_dp
1872 : CASE (12)
1873 : !Magnesium
1874 0 : sep%defined = .TRUE.
1875 0 : sep%uss = -14.6236880_dp
1876 0 : sep%upp = -14.1734600_dp
1877 0 : sep%beta(0) = -2.0716910_dp
1878 0 : sep%beta(1) = -0.5695810_dp
1879 0 : sep%sto_exponents(0) = 0.6985520_dp
1880 0 : sep%sto_exponents(1) = 1.4834530_dp
1881 0 : sep%alp = 1.3291470_dp
1882 0 : sep%gss = 6.6943000_dp
1883 0 : sep%gsp = 6.7939950_dp
1884 0 : sep%gpp = 6.9104460_dp
1885 0 : sep%gp2 = 7.0908230_dp
1886 0 : sep%hsp = 0.5433000_dp
1887 0 : sep%fn1(1) = 2.1170500_dp; sep%fn2(1) = 6.0094770_dp; sep%fn3(1) = 2.0844060_dp
1888 0 : sep%fn1(2) = -2.5477670_dp; sep%fn2(2) = 4.3953700_dp; sep%fn3(2) = 2.0636740_dp
1889 : CASE (13)
1890 : !Aluminium
1891 0 : sep%defined = .TRUE.
1892 0 : sep%uss = -24.8454040_dp
1893 0 : sep%upp = -22.2641590_dp
1894 0 : sep%beta(0) = -0.5943010_dp
1895 0 : sep%beta(1) = -0.9565500_dp
1896 0 : sep%sto_exponents(0) = 1.7028880_dp
1897 0 : sep%sto_exponents(1) = 1.0736290_dp
1898 0 : sep%sto_exponents(2) = 1.0000000_dp
1899 0 : sep%alp = 1.5217030_dp
1900 0 : sep%gss = 5.7767370_dp
1901 0 : sep%gsp = 11.6598560_dp
1902 0 : sep%gpp = 6.3477900_dp
1903 0 : sep%gp2 = 6.1210770_dp
1904 0 : sep%hsp = 4.0062450_dp
1905 0 : sep%fn1(1) = -0.4730900_dp; sep%fn2(1) = 1.9158250_dp; sep%fn3(1) = 1.4517280_dp
1906 0 : sep%fn1(2) = -0.1540510_dp; sep%fn2(2) = 6.0050860_dp; sep%fn3(2) = 2.5199970_dp
1907 : CASE (14)
1908 : !Silicon
1909 0 : sep%defined = .TRUE.
1910 0 : sep%uss = -26.7634830_dp
1911 0 : sep%upp = -22.8136350_dp
1912 0 : sep%beta(0) = -2.8621450_dp
1913 0 : sep%beta(1) = -3.9331480_dp
1914 0 : sep%sto_exponents(0) = 1.6350750_dp
1915 0 : sep%sto_exponents(1) = 1.3130880_dp
1916 0 : sep%sto_exponents(2) = 1.0000000_dp
1917 0 : sep%alp = 2.1358090_dp
1918 0 : sep%gss = 5.0471960_dp
1919 0 : sep%gsp = 5.9490570_dp
1920 0 : sep%gpp = 6.7593670_dp
1921 0 : sep%gp2 = 5.1612970_dp
1922 0 : sep%hsp = 0.9198320_dp
1923 0 : sep%fn1(1) = -0.3906000_dp; sep%fn2(1) = 6.0000540_dp; sep%fn3(1) = 0.6322620_dp
1924 0 : sep%fn1(2) = 0.0572590_dp; sep%fn2(2) = 6.0071830_dp; sep%fn3(2) = 2.0199870_dp
1925 : CASE (15)
1926 : !Phosphorus
1927 2 : sep%defined = .TRUE.
1928 2 : sep%uss = -40.4130960_dp
1929 2 : sep%upp = -29.5930520_dp
1930 2 : sep%beta(0) = -12.6158790_dp
1931 2 : sep%beta(1) = -4.1600400_dp
1932 2 : sep%sto_exponents(0) = 2.0175630_dp
1933 2 : sep%sto_exponents(1) = 1.5047320_dp
1934 2 : sep%sto_exponents(2) = 1.0000000_dp
1935 2 : sep%alp = 1.9405340_dp
1936 2 : sep%gss = 7.8016150_dp
1937 2 : sep%gsp = 5.1869490_dp
1938 2 : sep%gpp = 6.6184780_dp
1939 2 : sep%gp2 = 6.0620020_dp
1940 2 : sep%hsp = 1.5428090_dp
1941 2 : sep%fn1(1) = -0.6114210_dp; sep%fn2(1) = 1.9972720_dp; sep%fn3(1) = 0.7946240_dp
1942 2 : sep%fn1(2) = -0.0939350_dp; sep%fn2(2) = 1.9983600_dp; sep%fn3(2) = 1.9106770_dp
1943 : CASE (16)
1944 : !Sulphur
1945 0 : sep%defined = .TRUE.
1946 0 : sep%uss = -49.8953710_dp
1947 0 : sep%upp = -44.3925830_dp
1948 0 : sep%beta(0) = -8.8274650_dp
1949 0 : sep%beta(1) = -8.0914150_dp
1950 0 : sep%sto_exponents(0) = 1.8911850_dp
1951 0 : sep%sto_exponents(1) = 1.6589720_dp
1952 0 : sep%sto_exponents(2) = 1.0000000_dp
1953 0 : sep%alp = 2.2697060_dp
1954 0 : sep%gss = 8.9646670_dp
1955 0 : sep%gsp = 6.7859360_dp
1956 0 : sep%gpp = 9.9681640_dp
1957 0 : sep%gp2 = 7.9702470_dp
1958 0 : sep%hsp = 4.0418360_dp
1959 0 : sep%fn1(1) = -0.3991910_dp; sep%fn2(1) = 6.0006690_dp; sep%fn3(1) = 0.9621230_dp
1960 0 : sep%fn1(2) = -0.0548990_dp; sep%fn2(2) = 6.0018450_dp; sep%fn3(2) = 1.5799440_dp
1961 : CASE (17)
1962 : !Chlorine
1963 0 : sep%defined = .TRUE.
1964 0 : sep%uss = -100.6267470_dp
1965 0 : sep%upp = -53.6143960_dp
1966 0 : sep%beta(0) = -27.5285600_dp
1967 0 : sep%beta(1) = -11.5939220_dp
1968 0 : sep%sto_exponents(0) = 2.2462100_dp
1969 0 : sep%sto_exponents(1) = 2.1510100_dp
1970 0 : sep%sto_exponents(2) = 1.0000000_dp
1971 0 : sep%alp = 2.5172960_dp
1972 0 : sep%gss = 16.0136010_dp
1973 0 : sep%gsp = 8.0481150_dp
1974 0 : sep%gpp = 7.5222150_dp
1975 0 : sep%gp2 = 7.5041540_dp
1976 0 : sep%hsp = 3.4811530_dp
1977 0 : sep%fn1(1) = -0.1715910_dp; sep%fn2(1) = 6.0008020_dp; sep%fn3(1) = 1.0875020_dp
1978 0 : sep%fn1(2) = -0.0134580_dp; sep%fn2(2) = 1.9666180_dp; sep%fn3(2) = 2.2928910_dp
1979 : CASE (18)
1980 : CASE (19)
1981 : !Potassium
1982 0 : sep%defined = .TRUE.
1983 0 : sep%uss = -4.1079950_dp
1984 0 : sep%upp = -1.9126360_dp
1985 0 : sep%beta(0) = -0.7235020_dp
1986 0 : sep%beta(1) = 0.0109380_dp
1987 0 : sep%sto_exponents(0) = 0.9158730_dp
1988 0 : sep%sto_exponents(1) = 1.3430990_dp
1989 0 : sep%alp = 4.4452360_dp
1990 0 : sep%gss = 4.0502660_dp
1991 0 : sep%gsp = 2.9879670_dp
1992 0 : sep%gpp = 2.9983050_dp
1993 0 : sep%gp2 = 4.9936140_dp
1994 0 : sep%hsp = 0.5653070_dp
1995 0 : sep%fn1(1) = 6.0409170_dp; sep%fn2(1) = 10.0465540_dp; sep%fn3(1) = 1.6005120_dp
1996 0 : sep%fn1(2) = 0.7242240_dp; sep%fn2(2) = 3.0082750_dp; sep%fn3(2) = 2.4643520_dp
1997 : CASE (20)
1998 : !Calcium
1999 0 : sep%defined = .TRUE.
2000 0 : sep%uss = -11.6466770_dp
2001 0 : sep%upp = -11.7003040_dp
2002 0 : sep%beta(0) = -1.3663020_dp
2003 0 : sep%beta(1) = -0.6800840_dp
2004 0 : sep%sto_exponents(0) = 0.8224530_dp
2005 0 : sep%sto_exponents(1) = 1.2791170_dp
2006 0 : sep%alp = 3.2251430_dp
2007 0 : sep%gss = 5.5661490_dp
2008 0 : sep%gsp = 15.8559960_dp
2009 0 : sep%gpp = 6.7057840_dp
2010 0 : sep%gp2 = 4.8642700_dp
2011 0 : sep%hsp = 1.0053200_dp
2012 0 : sep%fn1(1) = 0.7940250_dp; sep%fn2(1) = 3.8548560_dp; sep%fn3(1) = 1.5284410_dp
2013 0 : sep%fn1(2) = 0.3400220_dp; sep%fn2(2) = 5.7455560_dp; sep%fn3(2) = 2.3571110_dp
2014 : CASE (21:23)
2015 : ! DATA FOR ELEMENT 22 Titanium (Russell-Saunders only)
2016 : ! data alppm3(22)/3.0683070e0_dp/
2017 : ! data betapp(22)/-0.1000000e0_dp/
2018 : ! data betasp(22)/-0.1000000e0_dp/
2019 : ! data gp2pm3(22)/3.5000000e0_dp/
2020 : ! data gpppm3(22)/5.0000000e0_dp/
2021 : ! data gsppm3(22)/4.1500000e0_dp/
2022 : ! data gsspm3(22)/6.0000000e0_dp/
2023 : ! data hsppm3(22)/1.0000000e0_dp/
2024 : ! data uddpm3(22)/-30.0000000e0_dp/
2025 : ! data upppm3(22)/10.0000000e0_dp/
2026 : ! data usspm3(22)/10.0000000e0_dp/
2027 : ! data zdpm3(22)/2.8845490e0_dp/
2028 : ! data zppm3(22)/1.5000000e0_dp/
2029 : ! data zspm3(22)/1.5000000e0_dp/
2030 : CASE (24)
2031 : !Chromuim
2032 0 : sep%defined = .TRUE.
2033 0 : sep%uss = -17.5170270_dp
2034 0 : sep%upp = -12.5337290_dp
2035 0 : sep%udd = -44.1249280_dp
2036 0 : sep%beta(0) = -0.1000000_dp
2037 0 : sep%beta(1) = -0.1000000_dp
2038 0 : sep%beta(2) = -8.7766360_dp
2039 0 : sep%sto_exponents(0) = 1.5000000_dp
2040 0 : sep%sto_exponents(1) = 1.5000000_dp
2041 0 : sep%sto_exponents(1) = 2.8845490_dp
2042 0 : sep%alp = 3.0683070_dp
2043 0 : sep%gss = 6.0000000_dp
2044 0 : sep%gsp = 4.1500000_dp
2045 0 : sep%gpp = 5.0000000_dp
2046 0 : sep%gp2 = 3.5000000_dp
2047 0 : sep%hsp = 1.0000000_dp
2048 : CASE (25:29)
2049 : CASE (30)
2050 : !Zinc
2051 0 : sep%defined = .TRUE.
2052 0 : sep%uss = -18.5321980_dp
2053 0 : sep%upp = -11.0474090_dp
2054 0 : sep%beta(0) = -0.7155780_dp
2055 0 : sep%beta(1) = -6.3518640_dp
2056 0 : sep%sto_exponents(0) = 1.8199890_dp
2057 0 : sep%sto_exponents(1) = 1.5069220_dp
2058 0 : sep%sto_exponents(2) = 1.0000000_dp
2059 0 : sep%alp = 1.3501260_dp
2060 0 : sep%gss = 9.6771960_dp
2061 0 : sep%gsp = 7.7362040_dp
2062 0 : sep%gpp = 4.9801740_dp
2063 0 : sep%gp2 = 4.6696560_dp
2064 0 : sep%hsp = 0.6004130_dp
2065 0 : sep%fn1(1) = -0.1112340_dp; sep%fn2(1) = 6.0014780_dp; sep%fn3(1) = 1.5160320_dp
2066 0 : sep%fn1(2) = -0.1323700_dp; sep%fn2(2) = 1.9958390_dp; sep%fn3(2) = 2.5196420_dp
2067 : CASE (31)
2068 : !Gallium
2069 0 : sep%defined = .TRUE.
2070 0 : sep%uss = -29.8555930_dp
2071 0 : sep%upp = -21.8753710_dp
2072 0 : sep%beta(0) = -4.9456180_dp
2073 0 : sep%beta(1) = -0.4070530_dp
2074 0 : sep%sto_exponents(0) = 1.8470400_dp
2075 0 : sep%sto_exponents(1) = 0.8394110_dp
2076 0 : sep%alp = 1.6051150_dp
2077 0 : sep%gss = 8.4585540_dp
2078 0 : sep%gsp = 8.9256190_dp
2079 0 : sep%gpp = 5.0868550_dp
2080 0 : sep%gp2 = 4.9830450_dp
2081 0 : sep%hsp = 2.0512600_dp
2082 0 : sep%fn1(1) = -0.5601790_dp; sep%fn2(1) = 5.6232730_dp; sep%fn3(1) = 1.5317800_dp
2083 0 : sep%fn1(2) = -0.2727310_dp; sep%fn2(2) = 1.9918430_dp; sep%fn3(2) = 2.1838640_dp
2084 : CASE (32)
2085 : !Germanium
2086 0 : sep%defined = .TRUE.
2087 0 : sep%uss = -35.4671955_dp
2088 0 : sep%upp = -31.5863583_dp
2089 0 : sep%beta(0) = -5.3250024_dp
2090 0 : sep%beta(1) = -2.2501567_dp
2091 0 : sep%sto_exponents(0) = 2.2373526_dp
2092 0 : sep%sto_exponents(1) = 1.5924319_dp
2093 0 : sep%alp = 1.9723370_dp
2094 0 : sep%gss = 5.3769635_dp
2095 0 : sep%gsp = 10.2095293_dp
2096 0 : sep%gpp = 7.6718647_dp
2097 0 : sep%gp2 = 6.9242663_dp
2098 0 : sep%hsp = 1.3370204_dp
2099 0 : sep%fn1(1) = 0.9631726_dp; sep%fn2(1) = 6.0120134_dp; sep%fn3(1) = 2.1633655_dp
2100 0 : sep%fn1(2) = -0.9593891_dp; sep%fn2(2) = 5.7491802_dp; sep%fn3(2) = 2.1693724_dp
2101 : CASE (33)
2102 : !Arsenic
2103 0 : sep%defined = .TRUE.
2104 0 : sep%uss = -38.5074240_dp
2105 0 : sep%upp = -35.1524150_dp
2106 0 : sep%beta(0) = -8.2321650_dp
2107 0 : sep%beta(1) = -5.0173860_dp
2108 0 : sep%sto_exponents(0) = 2.6361770_dp
2109 0 : sep%sto_exponents(1) = 1.7038890_dp
2110 0 : sep%alp = 1.7944770_dp
2111 0 : sep%gss = 8.7890010_dp
2112 0 : sep%gsp = 5.3979830_dp
2113 0 : sep%gpp = 8.2872500_dp
2114 0 : sep%gp2 = 8.2103460_dp
2115 0 : sep%hsp = 1.9510340_dp
2116 0 : sep%fn1(1) = -0.4600950_dp; sep%fn2(1) = 1.9831150_dp; sep%fn3(1) = 1.0867930_dp
2117 0 : sep%fn1(2) = -0.0889960_dp; sep%fn2(2) = 1.9929440_dp; sep%fn3(2) = 2.1400580_dp
2118 : CASE (34)
2119 : !Selenium
2120 0 : sep%defined = .TRUE.
2121 0 : sep%uss = -55.3781350_dp
2122 0 : sep%upp = -49.8230760_dp
2123 0 : sep%beta(0) = -6.1578220_dp
2124 0 : sep%beta(1) = -5.4930390_dp
2125 0 : sep%sto_exponents(0) = 2.8280510_dp
2126 0 : sep%sto_exponents(1) = 1.7325360_dp
2127 0 : sep%alp = 3.0439570_dp
2128 0 : sep%gss = 7.4325910_dp
2129 0 : sep%gsp = 10.0604610_dp
2130 0 : sep%gpp = 9.5683260_dp
2131 0 : sep%gp2 = 7.7242890_dp
2132 0 : sep%hsp = 4.0165580_dp
2133 0 : sep%fn1(1) = 0.0478730_dp; sep%fn2(1) = 6.0074000_dp; sep%fn3(1) = 2.0817170_dp
2134 0 : sep%fn1(2) = 0.1147200_dp; sep%fn2(2) = 6.0086720_dp; sep%fn3(2) = 1.5164230_dp
2135 : CASE (35)
2136 : !Bromine
2137 0 : sep%defined = .TRUE.
2138 0 : sep%uss = -116.6193110_dp
2139 0 : sep%upp = -74.2271290_dp
2140 0 : sep%beta(0) = -31.1713420_dp
2141 0 : sep%beta(1) = -6.8140130_dp
2142 0 : sep%sto_exponents(0) = 5.3484570_dp
2143 0 : sep%sto_exponents(1) = 2.1275900_dp
2144 0 : sep%sto_exponents(2) = 1.0000000_dp
2145 0 : sep%alp = 2.5118420_dp
2146 0 : sep%gss = 15.9434250_dp
2147 0 : sep%gsp = 16.0616800_dp
2148 0 : sep%gpp = 8.2827630_dp
2149 0 : sep%gp2 = 7.8168490_dp
2150 0 : sep%hsp = 0.5788690_dp
2151 0 : sep%fn1(1) = 0.9604580_dp; sep%fn2(1) = 5.9765080_dp; sep%fn3(1) = 2.3216540_dp
2152 0 : sep%fn1(2) = -0.9549160_dp; sep%fn2(2) = 5.9447030_dp; sep%fn3(2) = 2.3281420_dp
2153 : CASE (36)
2154 : CASE (37)
2155 : ! DATA USSPM3( 37)/ -4.4841970e0_dp/
2156 : ! DATA UPPPM3( 37)/ -3.0722520e0_dp/
2157 : ! DATA BETASP( 37)/ -0.7442240e0_dp/
2158 : ! DATA BETAPP( 37)/ -0.5677060e0_dp/
2159 : ! DATA ZSPM3 ( 37)/ 0.6801340e0_dp/
2160 : ! DATA ZPPM3 ( 37)/ 0.9658140e0_dp/
2161 : ! DATA ALPPM3( 37)/ 5.7668440e0_dp/
2162 : ! DATA EISOLP( 37)/ -4.4841970e0_dp/
2163 : ! DATA GSSPM3( 37)/ 4.9848710e0_dp/
2164 : ! DATA GSPPM3( 37)/ 4.9983590e0_dp/
2165 : ! DATA GPPPM3( 37)/ 6.9857170e0_dp/
2166 : ! DATA GP2PM3( 37)/ 5.5079160e0_dp/
2167 : ! DATA HSPPM3( 37)/ 0.6211430e0_dp/
2168 : ! DATA DDPM3 ( 37)/ 3.2610134e0_dp/
2169 : ! DATA QQPM3 ( 37)/ 2.6599806e0_dp/
2170 : ! DATA AMPM3 ( 37)/ 0.1832000e0_dp/
2171 : ! DATA ADPM3 ( 37)/ 0.1544789e0_dp/
2172 : ! DATA AQPM3 ( 37)/ 0.3073402e0_dp/
2173 : ! DATA GuesP1( 37,1)/ 4.7724480e0_dp/
2174 : ! DATA GuesP2( 37,1)/ 5.8039230e0_dp/
2175 : ! DATA GuesP3( 37,1)/ 1.4442230e0_dp/
2176 : ! DATA GuesP1( 37,2)/ 0.5062010e0_dp/
2177 : ! DATA GuesP2( 37,2)/ 2.8303820e0_dp/
2178 : ! DATA GuesP3( 37,2)/ 2.6433260e0_dp/
2179 : ! Data (GuesP1(37,J),J=3,10)/8*0.0e0_dp/
2180 : ! Data (GuesP2(37,J),J=3,10)/8*0.0e0_dp/
2181 : ! Data (GuesP3(37,J),J=3,10)/8*0.0e0_dp/
2182 : CASE (38)
2183 : ! DATA USSPM3( 38)/ -11.4870450e0_dp/
2184 : ! DATA UPPPM3( 38)/ -7.7152160e0_dp/
2185 : ! DATA BETASP( 38)/ -0.7533420e0_dp/
2186 : ! DATA BETAPP( 38)/ -0.5760720e0_dp/
2187 : ! DATA ZSPM3 ( 38)/ 1.5592340e0_dp/
2188 : ! DATA ZPPM3 ( 38)/ 1.2129820e0_dp/
2189 : ! DATA ALPPM3( 38)/ 4.5905860e0_dp/
2190 : ! DATA EISOLP( 38)/ -16.9990050e0_dp/
2191 : ! DATA GSSPM3( 38)/ 5.9750850e0_dp/
2192 : ! DATA GSPPM3( 38)/ 4.8869600e0_dp/
2193 : ! DATA GPPPM3( 38)/ 7.3407630e0_dp/
2194 : ! DATA GP2PM3( 38)/ 15.8140850e0_dp/
2195 : ! DATA HSPPM3( 38)/ 4.0512180e0_dp/
2196 : ! DATA DDPM3 ( 38)/ 2.1011077e0_dp/
2197 : ! DATA QQPM3 ( 38)/ 2.1179593e0_dp/
2198 : ! DATA AMPM3 ( 38)/ 0.2195915e0_dp/
2199 : ! DATA ADPM3 ( 38)/ 0.5137005e0_dp/
2200 : ! DATA AQPM3 ( 38)/ 0.1752812e0_dp/
2201 : ! DATA GuesP1( 38,1)/ 0.4398870e0_dp/
2202 : ! DATA GuesP2( 38,1)/ 5.7510950e0_dp/
2203 : ! DATA GuesP3( 38,1)/ 1.6731940e0_dp/
2204 : ! DATA GuesP1( 38,2)/ 0.3957700e0_dp/
2205 : ! DATA GuesP2( 38,2)/ 4.4993190e0_dp/
2206 : ! DATA GuesP3( 38,2)/ 2.3281550e0_dp/
2207 : ! Data (GuesP1(38,J),J=3,10)/8*0.0e0_dp/
2208 : ! Data (GuesP2(38,J),J=3,10)/8*0.0e0_dp/
2209 : ! Data (GuesP3(38,J),J=3,10)/8*0.0e0_dp/
2210 : CASE (39:47)
2211 : CASE (48)
2212 : !Cadmium
2213 0 : sep%defined = .TRUE.
2214 0 : sep%uss = -15.8285840_dp
2215 0 : sep%upp = 8.7497950_dp
2216 0 : sep%beta(0) = -8.5819440_dp
2217 0 : sep%beta(1) = -0.6010340_dp
2218 0 : sep%sto_exponents(0) = 1.6793510_dp
2219 0 : sep%sto_exponents(1) = 2.0664120_dp
2220 0 : sep%alp = 1.5253820_dp
2221 0 : sep%gss = 9.2069600_dp
2222 0 : sep%gsp = 8.2315390_dp
2223 0 : sep%gpp = 4.9481040_dp
2224 0 : sep%gp2 = 4.6696560_dp
2225 0 : sep%hsp = 1.6562340_dp
2226 : CASE (49)
2227 : !Indium
2228 0 : sep%defined = .TRUE.
2229 0 : sep%uss = -26.1762050_dp
2230 0 : sep%upp = -20.0058220_dp
2231 0 : sep%beta(0) = -2.9933190_dp
2232 0 : sep%beta(1) = -1.8289080_dp
2233 0 : sep%sto_exponents(0) = 2.0161160_dp
2234 0 : sep%sto_exponents(1) = 1.4453500_dp
2235 0 : sep%alp = 1.4183850_dp
2236 0 : sep%gss = 6.5549000_dp
2237 0 : sep%gsp = 8.2298730_dp
2238 0 : sep%gpp = 6.2992690_dp
2239 0 : sep%gp2 = 4.9842110_dp
2240 0 : sep%hsp = 2.6314610_dp
2241 0 : sep%fn1(1) = -0.3431380_dp; sep%fn2(1) = 1.9940340_dp; sep%fn3(1) = 1.6255160_dp
2242 0 : sep%fn1(2) = -0.1095320_dp; sep%fn2(2) = 5.6832170_dp; sep%fn3(2) = 2.8670090_dp
2243 : CASE (50)
2244 : !Tin
2245 0 : sep%defined = .TRUE.
2246 0 : sep%uss = -34.5501920_dp
2247 0 : sep%upp = -25.8944190_dp
2248 0 : sep%beta(0) = -2.7858020_dp
2249 0 : sep%beta(1) = -2.0059990_dp
2250 0 : sep%sto_exponents(0) = 2.3733280_dp
2251 0 : sep%sto_exponents(1) = 1.6382330_dp
2252 0 : sep%alp = 1.6996500_dp
2253 0 : sep%gss = 10.1900330_dp
2254 0 : sep%gsp = 7.2353270_dp
2255 0 : sep%gpp = 5.6738100_dp
2256 0 : sep%gp2 = 5.1822140_dp
2257 0 : sep%hsp = 1.0331570_dp
2258 0 : sep%fn1(1) = -0.1503530_dp; sep%fn2(1) = 6.0056940_dp; sep%fn3(1) = 1.7046420_dp
2259 0 : sep%fn1(2) = -0.0444170_dp; sep%fn2(2) = 2.2573810_dp; sep%fn3(2) = 2.4698690_dp
2260 : CASE (51)
2261 : !Antimony
2262 0 : sep%defined = .TRUE.
2263 0 : sep%uss = -56.4321960_dp
2264 0 : sep%upp = -29.4349540_dp
2265 0 : sep%beta(0) = -14.7942170_dp
2266 0 : sep%beta(1) = -2.8179480_dp
2267 0 : sep%sto_exponents(0) = 2.3430390_dp
2268 0 : sep%sto_exponents(1) = 1.8999920_dp
2269 0 : sep%alp = 2.0343010_dp
2270 0 : sep%gss = 9.2382770_dp
2271 0 : sep%gsp = 5.2776800_dp
2272 0 : sep%gpp = 6.3500000_dp
2273 0 : sep%gp2 = 6.2500000_dp
2274 0 : sep%hsp = 2.4244640_dp
2275 0 : sep%fn1(1) = 3.0020280_dp; sep%fn2(1) = 6.0053420_dp; sep%fn3(1) = 0.8530600_dp
2276 0 : sep%fn1(2) = -0.0188920_dp; sep%fn2(2) = 6.0114780_dp; sep%fn3(2) = 2.7933110_dp
2277 : CASE (52)
2278 : !Tellurium
2279 0 : sep%defined = .TRUE.
2280 0 : sep%uss = -44.9380360_dp
2281 0 : sep%upp = -46.3140990_dp
2282 0 : sep%beta(0) = -2.6651460_dp
2283 0 : sep%beta(1) = -3.8954300_dp
2284 0 : sep%sto_exponents(0) = 4.1654920_dp
2285 0 : sep%sto_exponents(1) = 1.6475550_dp
2286 0 : sep%alp = 2.4850190_dp
2287 0 : sep%gss = 10.2550730_dp
2288 0 : sep%gsp = 8.1691450_dp
2289 0 : sep%gpp = 7.7775920_dp
2290 0 : sep%gp2 = 7.7551210_dp
2291 0 : sep%hsp = 3.7724620_dp
2292 0 : sep%fn1(1) = 0.0333910_dp; sep%fn2(1) = 5.9563790_dp; sep%fn3(1) = 2.2775750_dp
2293 0 : sep%fn1(2) = -1.9218670_dp; sep%fn2(2) = 4.9732190_dp; sep%fn3(2) = 0.5242430_dp
2294 : CASE (53)
2295 : !Iodine
2296 0 : sep%defined = .TRUE.
2297 0 : sep%uss = -96.4540370_dp
2298 0 : sep%upp = -61.0915820_dp
2299 0 : sep%beta(0) = -14.4942340_dp
2300 0 : sep%beta(1) = -5.8947030_dp
2301 0 : sep%sto_exponents(0) = 7.0010130_dp
2302 0 : sep%sto_exponents(1) = 2.4543540_dp
2303 0 : sep%sto_exponents(2) = 1.0000000_dp
2304 0 : sep%alp = 1.9901850_dp
2305 0 : sep%gss = 13.6319430_dp
2306 0 : sep%gsp = 14.9904060_dp
2307 0 : sep%gpp = 7.2883300_dp
2308 0 : sep%gp2 = 5.9664070_dp
2309 0 : sep%hsp = 2.6300350_dp
2310 0 : sep%fn1(1) = -0.1314810_dp; sep%fn2(1) = 5.2064170_dp; sep%fn3(1) = 1.7488240_dp
2311 0 : sep%fn1(2) = -0.0368970_dp; sep%fn2(2) = 6.0101170_dp; sep%fn3(2) = 2.7103730_dp
2312 : CASE (54)
2313 : CASE (55)
2314 : ! DATA USSPM3( 55)/ -4.3207390e0_dp/
2315 : ! DATA UPPPM3( 55)/ -3.3475800e0_dp/
2316 : ! DATA BETASP( 55)/ -0.9775130e0_dp/
2317 : ! DATA BETAPP( 55)/ -0.5484990e0_dp/
2318 : ! DATA ZSPM3 ( 55)/ 0.9188020e0_dp/
2319 : ! DATA ZPPM3 ( 55)/ 1.5522530e0_dp/
2320 : ! DATA ALPPM3( 55)/ 2.5439870e0_dp/
2321 : ! DATA EISOLP( 55)/ -4.3207390e0_dp/
2322 : ! DATA GSSPM3( 55)/ 4.9615320e0_dp/
2323 : ! DATA GSPPM3( 55)/ 4.9943210e0_dp/
2324 : ! DATA GPPPM3( 55)/ 5.0115170e0_dp/
2325 : ! DATA GP2PM3( 55)/ 16.0009950e0_dp/
2326 : ! DATA HSPPM3( 55)/ 0.5830050e0_dp/
2327 : ! DATA DDPM3 ( 55)/ 1.9526201e0_dp/
2328 : ! DATA QQPM3 ( 55)/ 1.9433821e0_dp/
2329 : ! DATA AMPM3 ( 55)/ 0.1823422e0_dp/
2330 : ! DATA ADPM3 ( 55)/ 0.2009234e0_dp/
2331 : ! DATA AQPM3 ( 55)/ 0.1864057e0_dp/
2332 : ! DATA GuesP1( 55,1)/ 3.3960620e0_dp/
2333 : ! DATA GuesP2( 55,1)/ 6.0007540e0_dp/
2334 : ! DATA GuesP3( 55,1)/ 1.6762910e0_dp/
2335 : ! DATA GuesP1( 55,2)/ 0.6677680e0_dp/
2336 : ! DATA GuesP2( 55,2)/ 3.0084010e0_dp/
2337 : ! DATA GuesP3( 55,2)/ 2.7188720e0_dp/
2338 : ! Data (GuesP1(55,J),J=3,10)/8*0.0e0_dp/
2339 : ! Data (GuesP2(55,J),J=3,10)/8*0.0e0_dp/
2340 : ! Data (GuesP3(55,J),J=3,10)/8*0.0e0_dp/
2341 : CASE (56)
2342 : ! DATA USSPM3( 56)/ -13.5286010e0_dp/
2343 : ! DATA UPPPM3( 56)/ -10.1346170e0_dp/
2344 : ! DATA BETASP( 56)/ -3.9502870e0_dp/
2345 : ! DATA BETAPP( 56)/ -0.5749730e0_dp/
2346 : ! DATA ZSPM3 ( 56)/ 1.7594520e0_dp/
2347 : ! DATA ZPPM3 ( 56)/ 1.4916880e0_dp/
2348 : ! DATA ALPPM3( 56)/ 1.6584300e0_dp/
2349 : ! DATA EISOLP( 56)/ -16.9427990e0_dp/
2350 : ! DATA GSSPM3( 56)/ 10.1144030e0_dp/
2351 : ! DATA GSPPM3( 56)/ 4.8886780e0_dp/
2352 : ! DATA GPPPM3( 56)/ 8.8650930e0_dp/
2353 : ! DATA GP2PM3( 56)/ 8.7503680e0_dp/
2354 : ! DATA HSPPM3( 56)/ 1.4151370e0_dp/
2355 : ! DATA DDPM3 ( 56)/ 2.2086835e0_dp/
2356 : ! DATA QQPM3 ( 56)/ 2.0222866e0_dp/
2357 : ! DATA AMPM3 ( 56)/ 0.3717164e0_dp/
2358 : ! DATA ADPM3 ( 56)/ 0.2800750e0_dp/
2359 : ! DATA AQPM3 ( 56)/ 0.1811672e0_dp/
2360 : ! DATA GuesP1( 56,1)/ 0.3501710e0_dp/
2361 : ! DATA GuesP2( 56,1)/ 5.8729050e0_dp/
2362 : ! DATA GuesP3( 56,1)/ 1.9750730e0_dp/
2363 : ! DATA GuesP1( 56,2)/ 0.3339000e0_dp/
2364 : ! DATA GuesP2( 56,2)/ 4.0328190e0_dp/
2365 : ! DATA GuesP3( 56,2)/ 2.6276060e0_dp/
2366 : ! Data (GuesP1(56,J),J=3,10)/8*0.0e0_dp/
2367 : ! Data (GuesP2(56,J),J=3,10)/8*0.0e0_dp/
2368 : ! Data (GuesP3(56,J),J=3,10)/8*0.0e0_dp/
2369 : CASE (57:79)
2370 : CASE (80)
2371 : !Mercury
2372 0 : sep%defined = .TRUE.
2373 0 : sep%uss = -17.7622290_dp
2374 0 : sep%upp = -18.3307510_dp
2375 0 : sep%beta(0) = -3.1013650_dp
2376 0 : sep%beta(1) = -3.4640310_dp
2377 0 : sep%sto_exponents(0) = 1.4768850_dp
2378 0 : sep%sto_exponents(1) = 2.4799510_dp
2379 0 : sep%alp = 1.5293770_dp
2380 0 : sep%gss = 6.6247200_dp
2381 0 : sep%gsp = 10.6392970_dp
2382 0 : sep%gpp = 14.7092830_dp
2383 0 : sep%gp2 = 16.0007400_dp
2384 0 : sep%hsp = 2.0363110_dp
2385 0 : sep%fn1(1) = 1.0827200_dp; sep%fn2(1) = 6.4965980_dp; sep%fn3(1) = 1.1951460_dp
2386 0 : sep%fn1(2) = -0.0965530_dp; sep%fn2(2) = 3.9262810_dp; sep%fn3(2) = 2.6271600_dp
2387 : CASE (81)
2388 : !Thallium
2389 0 : sep%defined = .TRUE.
2390 0 : sep%uss = -30.0531700_dp
2391 0 : sep%upp = -26.9206370_dp
2392 0 : sep%beta(0) = -1.0844950_dp
2393 0 : sep%beta(1) = -7.9467990_dp
2394 0 : sep%sto_exponents(0) = 6.8679210_dp
2395 0 : sep%sto_exponents(1) = 1.9694450_dp
2396 0 : sep%alp = 1.3409510_dp
2397 0 : sep%gss = 10.4604120_dp
2398 0 : sep%gsp = 11.2238830_dp
2399 0 : sep%gpp = 4.9927850_dp
2400 0 : sep%gp2 = 8.9627270_dp
2401 0 : sep%hsp = 2.5304060_dp
2402 0 : sep%fn1(1) = -1.3613990_dp; sep%fn2(1) = 3.5572260_dp; sep%fn3(1) = 1.0928020_dp
2403 0 : sep%fn1(2) = -0.0454010_dp; sep%fn2(2) = 2.3069950_dp; sep%fn3(2) = 2.9650290_dp
2404 : CASE (82)
2405 : !Lead
2406 0 : sep%defined = .TRUE.
2407 0 : sep%uss = -30.3227560_dp
2408 0 : sep%upp = -24.4258340_dp
2409 0 : sep%beta(0) = -6.1260240_dp
2410 0 : sep%beta(1) = -1.3954300_dp
2411 0 : sep%sto_exponents(0) = 3.1412890_dp
2412 0 : sep%sto_exponents(1) = 1.8924180_dp
2413 0 : sep%alp = 1.6200450_dp
2414 0 : sep%gss = 7.0119920_dp
2415 0 : sep%gsp = 6.7937820_dp
2416 0 : sep%gpp = 5.1837800_dp
2417 0 : sep%gp2 = 5.0456510_dp
2418 0 : sep%hsp = 1.5663020_dp
2419 0 : sep%fn1(1) = -0.1225760_dp; sep%fn2(1) = 6.0030620_dp; sep%fn3(1) = 1.9015970_dp
2420 0 : sep%fn1(2) = -0.0566480_dp; sep%fn2(2) = 4.7437050_dp; sep%fn3(2) = 2.8618790_dp
2421 : CASE (83)
2422 : !Bismuth
2423 0 : sep%defined = .TRUE.
2424 0 : sep%uss = -33.4959380_dp
2425 0 : sep%upp = -35.5210260_dp
2426 0 : sep%beta(0) = -5.6072830_dp
2427 0 : sep%beta(1) = -5.8001520_dp
2428 0 : sep%sto_exponents(0) = 4.9164510_dp
2429 0 : sep%sto_exponents(1) = 1.9349350_dp
2430 0 : sep%alp = 1.8574310_dp
2431 0 : sep%gss = 4.9894800_dp
2432 0 : sep%gsp = 6.1033080_dp
2433 0 : sep%gpp = 8.6960070_dp
2434 0 : sep%gp2 = 8.3354470_dp
2435 0 : sep%hsp = 0.5991220_dp
2436 0 : sep%fn1(1) = 2.5816930_dp; sep%fn2(1) = 5.0940220_dp; sep%fn3(1) = 0.4997870_dp
2437 98 : sep%fn1(2) = 0.0603200_dp; sep%fn2(2) = 6.0015380_dp; sep%fn3(2) = 2.4279700_dp
2438 : CASE (84:89)
2439 : CASE (90)
2440 : ! DATA USSPM3( 90)/ -40.5682920e0_dp/
2441 : ! DATA UPPPM3( 90)/ -28.0891870e0_dp/
2442 : ! DATA BETASP( 90)/ -4.2562180e0_dp/
2443 : ! DATA BETAPP( 90)/ -4.2562180e0_dp/
2444 : ! DATA ZSPM3 ( 90)/ 1.4353060e0_dp/
2445 : ! DATA ZPPM3 ( 90)/ 1.4353060e0_dp/
2446 : ! DATA ZDPM3 ( 90)/ 1.0000000e0_dp/
2447 : ! DATA ALPPM3( 90)/ 2.1961078e0_dp/
2448 : ! DATA EISOLP( 90)/ 0.0000000e0_dp/
2449 : ! DATA GSSPM3( 90)/ 9.8200000e0_dp/
2450 : ! DATA GSPPM3( 90)/ 8.3600000e0_dp/
2451 : ! DATA GPPPM3( 90)/ 7.3100000e0_dp/
2452 : ! DATA GP2PM3( 90)/ 6.5400000e0_dp/
2453 : ! DATA HSPPM3( 90)/ 1.3200000e0_dp/
2454 : ! DATA DDPM3 ( 90)/ 0.2011245e0_dp/
2455 : ! DATA QQPM3 ( 90)/ 0.2203208e0_dp/
2456 : ! DATA AMPM3 ( 90)/ 0.3608967e0_dp/
2457 : ! DATA ADPM3 ( 90)/ 1.1124287e0_dp/
2458 : ! DATA AQPM3 ( 90)/ 1.3153602e0_dp/
2459 : ! Data (GuesP1(90,J),J=1,10)/10*0.0e0_dp/
2460 : ! Data (GuesP2(90,J),J=1,10)/10*0.0e0_dp/
2461 : ! Data (GuesP3(90,J),J=1,10)/10*0.0e0_dp/
2462 : CASE (91)
2463 : ! DATA USSPM3( 91)/ -75.2391520e0_dp/
2464 : ! DATA UPPPM3( 91)/ -57.8320130e0_dp/
2465 : ! DATA BETASP( 91)/ -11.1422310e0_dp/
2466 : ! DATA BETAPP( 91)/ -11.1422310e0_dp/
2467 : ! DATA ZSPM3 ( 91)/ 2.6135910e0_dp/
2468 : ! DATA ZPPM3 ( 91)/ 2.0343930e0_dp/
2469 : ! DATA ZDPM3 ( 91)/ 1.0000000e0_dp/
2470 : ! DATA ALPPM3( 91)/ 2.4916445e0_dp/
2471 : ! DATA EISOLP( 91)/ 0.0000000e0_dp/
2472 : ! DATA HSPPM3( 91)/ 0.0000001e0_dp/
2473 : ! DATA DDPM3 ( 91)/ 0.1232470e0_dp/
2474 : ! DATA QQPM3 ( 91)/ 0.1554408e0_dp/
2475 : ! DATA AMPM3 ( 91)/ 0.0000000e0_dp/
2476 : ! DATA ADPM3 ( 91)/ 0.0062312e0_dp/
2477 : ! DATA AQPM3 ( 91)/ 1.2399130e0_dp/
2478 : ! Data (GuesP1(91,J),J=1,10)/10*0.0e0_dp/
2479 : ! Data (GuesP2(91,J),J=1,10)/10*0.0e0_dp/
2480 : ! Data (GuesP3(91,J),J=1,10)/10*0.0e0_dp/
2481 : CASE (92:nelem)
2482 : END SELECT
2483 : ! Finalize parameters for the element
2484 98 : CALL valence_electrons(sep, extended_basis_set=.FALSE.)
2485 98 : CALL calpar(z, sep)
2486 98 : CALL convert_param_to_cp2k(sep)
2487 :
2488 98 : END SUBROUTINE pm3_default_parameter
2489 :
2490 : ! **************************************************************************************************
2491 : !> \brief Default parameter sets for semi empirical models: PM6
2492 : !> \param sep ...
2493 : !> \param z ...
2494 : ! **************************************************************************************************
2495 1700 : SUBROUTINE pm6_default_parameter(sep, z)
2496 : TYPE(semi_empirical_type), POINTER :: sep
2497 : INTEGER :: z
2498 :
2499 1700 : sep%typ = do_method_pm6
2500 1700 : sep%name = ptable(z)%name
2501 1700 : sep%eheat = ptable(z)%heat_of_formation/kcalmol
2502 1700 : sep%z = z
2503 :
2504 0 : SELECT CASE (z)
2505 : CASE DEFAULT
2506 0 : CPABORT("invalid atomic number")
2507 : CASE (0)
2508 0 : sep%defined = .TRUE.
2509 : CASE (1)
2510 : ! Hydrogen
2511 198 : sep%defined = .TRUE.
2512 198 : sep%uss = -11.246958_dp
2513 198 : sep%beta(0) = -8.352984_dp
2514 198 : sep%sto_exponents(0) = 1.268641_dp
2515 198 : sep%gss = 14.448686_dp
2516 198 : sep%a = 0.024184_dp
2517 198 : sep%b = 3.055953_dp
2518 198 : sep%c = 1.786011_dp
2519 : CASE (2)
2520 : ! Helium
2521 44 : sep%defined = .TRUE.
2522 44 : sep%uss = -31.770969_dp
2523 44 : sep%upp = -5.856352_dp
2524 44 : sep%beta(0) = -58.903774_dp
2525 44 : sep%beta(1) = -37.039974_dp
2526 44 : sep%sto_exponents(0) = 3.313204_dp
2527 44 : sep%sto_exponents(1) = 3.657133_dp
2528 44 : sep%gss = 9.445299_dp
2529 44 : sep%gsp = 11.201419_dp
2530 44 : sep%gpp = 9.214548_dp
2531 44 : sep%gp2 = 13.046115_dp
2532 44 : sep%hsp = 0.299954_dp
2533 : CASE (3)
2534 : ! Lithium
2535 14 : sep%defined = .TRUE.
2536 14 : sep%uss = -4.709912_dp
2537 14 : sep%upp = -2.722581_dp
2538 14 : sep%beta(0) = -2.283946_dp
2539 14 : sep%beta(1) = -7.535573_dp
2540 14 : sep%sto_exponents(0) = 0.981041_dp
2541 14 : sep%sto_exponents(1) = 2.953445_dp
2542 14 : sep%gss = 11.035907_dp
2543 14 : sep%gsp = 19.998647_dp
2544 14 : sep%gpp = 11.543650_dp
2545 14 : sep%gp2 = 9.059036_dp
2546 14 : sep%hsp = 1.641886_dp
2547 : CASE (4)
2548 : ! Beryllium
2549 8 : sep%defined = .TRUE.
2550 8 : sep%uss = -16.360315_dp
2551 8 : sep%upp = -16.339216_dp
2552 8 : sep%beta(0) = -3.199549_dp
2553 8 : sep%beta(1) = -4.451920_dp
2554 8 : sep%sto_exponents(0) = 1.212539_dp
2555 8 : sep%sto_exponents(1) = 1.276487_dp
2556 8 : sep%gss = 7.552804_dp
2557 8 : sep%gsp = 10.203146_dp
2558 8 : sep%gpp = 12.862153_dp
2559 8 : sep%gp2 = 13.602858_dp
2560 8 : sep%hsp = 1.501452_dp
2561 8 : sep%a = 0.164180_dp
2562 8 : sep%b = 1.704828_dp
2563 8 : sep%c = 1.785591_dp
2564 : CASE (5)
2565 : ! Boron
2566 42 : sep%defined = .TRUE.
2567 42 : sep%uss = -25.967679_dp
2568 42 : sep%upp = -19.115864_dp
2569 42 : sep%beta(0) = -4.959706_dp
2570 42 : sep%beta(1) = -4.656753_dp
2571 42 : sep%sto_exponents(0) = 1.634174_dp
2572 42 : sep%sto_exponents(1) = 1.479195_dp
2573 42 : sep%gss = 8.179341_dp
2574 42 : sep%gsp = 7.294021_dp
2575 42 : sep%gpp = 7.829395_dp
2576 42 : sep%gp2 = 6.401072_dp
2577 42 : sep%hsp = 1.252845_dp
2578 : CASE (6)
2579 : ! Carbon
2580 226 : sep%defined = .TRUE.
2581 226 : sep%uss = -51.089653_dp
2582 226 : sep%upp = -39.937920_dp
2583 226 : sep%beta(0) = -15.385236_dp
2584 226 : sep%beta(1) = -7.471929_dp
2585 226 : sep%sto_exponents(0) = 2.047558_dp
2586 226 : sep%sto_exponents(1) = 1.702841_dp
2587 226 : sep%gss = 13.335519_dp
2588 226 : sep%gsp = 11.528134_dp
2589 226 : sep%gpp = 10.778326_dp
2590 226 : sep%gp2 = 9.486212_dp
2591 226 : sep%hsp = 0.717322_dp
2592 226 : sep%a = 0.046302_dp
2593 226 : sep%b = 2.100206_dp
2594 226 : sep%c = 1.333959_dp
2595 : CASE (7)
2596 : ! Nitrogen
2597 72 : sep%defined = .TRUE.
2598 72 : sep%uss = -57.784823_dp
2599 72 : sep%upp = -49.893036_dp
2600 72 : sep%beta(0) = -17.979377_dp
2601 72 : sep%beta(1) = -15.055017_dp
2602 72 : sep%sto_exponents(0) = 2.380406_dp
2603 72 : sep%sto_exponents(1) = 1.999246_dp
2604 72 : sep%gss = 12.357026_dp
2605 72 : sep%gsp = 9.636190_dp
2606 72 : sep%gpp = 12.570756_dp
2607 72 : sep%gp2 = 10.576425_dp
2608 72 : sep%hsp = 2.871545_dp
2609 72 : sep%a = -0.001436_dp
2610 72 : sep%b = 0.495196_dp
2611 72 : sep%c = 1.704857_dp
2612 : CASE (8)
2613 : ! Oxygen
2614 152 : sep%defined = .TRUE.
2615 152 : sep%uss = -91.678761_dp
2616 152 : sep%upp = -70.460949_dp
2617 152 : sep%beta(0) = -65.635137_dp
2618 152 : sep%beta(1) = -21.622604_dp
2619 152 : sep%sto_exponents(0) = 5.421751_dp
2620 152 : sep%sto_exponents(1) = 2.270960_dp
2621 152 : sep%gss = 11.304042_dp
2622 152 : sep%gsp = 15.807424_dp
2623 152 : sep%gpp = 13.618205_dp
2624 152 : sep%gp2 = 10.332765_dp
2625 152 : sep%hsp = 5.010801_dp
2626 152 : sep%a = -0.017771_dp
2627 152 : sep%b = 3.058310_dp
2628 152 : sep%c = 1.896435_dp
2629 : CASE (9)
2630 : ! Fluorine
2631 10 : sep%defined = .TRUE.
2632 10 : sep%uss = -140.225626_dp
2633 10 : sep%upp = -98.778044_dp
2634 10 : sep%beta(0) = -69.922593_dp
2635 10 : sep%beta(1) = -30.448165_dp
2636 10 : sep%sto_exponents(0) = 6.043849_dp
2637 10 : sep%sto_exponents(1) = 2.906722_dp
2638 10 : sep%gss = 12.446818_dp
2639 10 : sep%gsp = 18.496082_dp
2640 10 : sep%gpp = 8.417366_dp
2641 10 : sep%gp2 = 12.179816_dp
2642 10 : sep%hsp = 2.604382_dp
2643 10 : sep%a = -0.010792_dp
2644 10 : sep%b = 6.004648_dp
2645 10 : sep%c = 1.847724_dp
2646 : CASE (10)
2647 : ! Neon
2648 0 : sep%defined = .TRUE.
2649 0 : sep%uss = -2.978729_dp
2650 0 : sep%upp = -85.441118_dp
2651 0 : sep%beta(0) = -69.793475_dp
2652 0 : sep%beta(1) = -33.261962_dp
2653 0 : sep%sto_exponents(0) = 6.000148_dp
2654 0 : sep%sto_exponents(1) = 3.834528_dp
2655 0 : sep%gss = 19.999574_dp
2656 0 : sep%gsp = 16.896951_dp
2657 0 : sep%gpp = 8.963560_dp
2658 0 : sep%gp2 = 16.027799_dp
2659 0 : sep%hsp = 1.779280_dp
2660 : CASE (11)
2661 : ! Sodium
2662 6 : sep%defined = .TRUE.
2663 6 : sep%uss = -4.537153_dp
2664 6 : sep%upp = -2.433015_dp
2665 6 : sep%beta(0) = 0.244853_dp
2666 6 : sep%beta(1) = 0.491998_dp
2667 6 : sep%sto_exponents(0) = 0.686327_dp
2668 6 : sep%sto_exponents(1) = 0.950068_dp
2669 6 : sep%gss = 4.059972_dp
2670 6 : sep%gsp = 7.061183_dp
2671 6 : sep%gpp = 9.283540_dp
2672 6 : sep%gp2 = 17.034978_dp
2673 6 : sep%hsp = 0.640715_dp
2674 6 : sep%a = -1.026036_dp
2675 6 : sep%b = 2.014506_dp
2676 6 : sep%c = 1.271202_dp
2677 : CASE (12)
2678 : ! Magnesium
2679 26 : sep%defined = .TRUE.
2680 26 : sep%uss = -14.574226_dp
2681 26 : sep%upp = -7.583850_dp
2682 26 : sep%beta(0) = -9.604932_dp
2683 26 : sep%beta(1) = 3.416908_dp
2684 26 : sep%sto_exponents(0) = 1.310830_dp
2685 26 : sep%sto_exponents(1) = 1.388897_dp
2686 26 : sep%gss = 7.115328_dp
2687 26 : sep%gsp = 3.253024_dp
2688 26 : sep%gpp = 4.737311_dp
2689 26 : sep%gp2 = 8.428485_dp
2690 26 : sep%hsp = 0.877379_dp
2691 : CASE (13)
2692 : ! Aluminium
2693 46 : sep%defined = .TRUE.
2694 46 : sep%uss = -24.546778_dp
2695 46 : sep%upp = -20.104434_dp
2696 46 : sep%udd = 8.004394_dp
2697 46 : sep%beta(0) = -18.375229_dp
2698 46 : sep%beta(1) = -9.382700_dp
2699 46 : sep%beta(2) = -20.840474_dp
2700 46 : sep%sto_exponents(0) = 2.364264_dp
2701 46 : sep%sto_exponents(1) = 1.749102_dp
2702 46 : sep%sto_exponents(2) = 1.269384_dp
2703 46 : sep%zn(0) = 4.742341_dp
2704 46 : sep%zn(1) = 4.669626_dp
2705 46 : sep%zn(2) = 7.131138_dp
2706 46 : sep%gss = 6.652155_dp
2707 46 : sep%gsp = 7.459435_dp
2708 46 : sep%gpp = 7.668857_dp
2709 46 : sep%gp2 = 6.673299_dp
2710 46 : sep%hsp = 0.435060_dp
2711 46 : sep%a = 1.002222_dp
2712 46 : sep%b = 1.517400_dp
2713 46 : sep%c = 0.659101_dp
2714 : CASE (14)
2715 : ! Silicon
2716 54 : sep%defined = .TRUE.
2717 54 : sep%uss = -27.358058_dp
2718 54 : sep%upp = -20.490578_dp
2719 54 : sep%udd = -22.751900_dp
2720 54 : sep%beta(0) = -8.686909_dp
2721 54 : sep%beta(1) = -1.856482_dp
2722 54 : sep%beta(2) = -6.360627_dp
2723 54 : sep%sto_exponents(0) = 1.752741_dp
2724 54 : sep%sto_exponents(1) = 1.198413_dp
2725 54 : sep%sto_exponents(2) = 2.128593_dp
2726 54 : sep%zn(0) = 8.388111_dp
2727 54 : sep%zn(1) = 1.843048_dp
2728 54 : sep%zn(2) = 0.708600_dp
2729 54 : sep%gss = 5.194805_dp
2730 54 : sep%gsp = 5.090534_dp
2731 54 : sep%gpp = 5.185150_dp
2732 54 : sep%gp2 = 4.769775_dp
2733 54 : sep%hsp = 1.425012_dp
2734 54 : sep%a = 0.208571_dp
2735 54 : sep%b = 6.000483_dp
2736 54 : sep%c = 1.185245_dp
2737 : CASE (15)
2738 : ! Phosphorus
2739 30 : sep%defined = .TRUE.
2740 30 : sep%uss = -48.729905_dp
2741 30 : sep%upp = -40.354689_dp
2742 30 : sep%udd = -7.349246_dp
2743 30 : sep%beta(0) = -14.583780_dp
2744 30 : sep%beta(1) = -11.744725_dp
2745 30 : sep%beta(2) = -20.099893_dp
2746 30 : sep%sto_exponents(0) = 2.158033_dp
2747 30 : sep%sto_exponents(1) = 1.805343_dp
2748 30 : sep%sto_exponents(2) = 1.230358_dp
2749 30 : sep%zn(0) = 6.042706_dp
2750 30 : sep%zn(1) = 2.376473_dp
2751 30 : sep%zn(2) = 7.147750_dp
2752 30 : sep%gss = 8.758856_dp
2753 30 : sep%gsp = 8.483679_dp
2754 30 : sep%gpp = 8.662754_dp
2755 30 : sep%gp2 = 7.734264_dp
2756 30 : sep%hsp = 0.871681_dp
2757 30 : sep%a = -0.034320_dp
2758 30 : sep%b = 6.001394_dp
2759 30 : sep%c = 2.296737_dp
2760 : CASE (16)
2761 : ! Sulfur
2762 74 : sep%defined = .TRUE.
2763 74 : sep%uss = -47.530706_dp
2764 74 : sep%upp = -39.191045_dp
2765 74 : sep%udd = -46.306944_dp
2766 74 : sep%beta(0) = -13.827440_dp
2767 74 : sep%beta(1) = -7.664613_dp
2768 74 : sep%beta(2) = -9.986172_dp
2769 74 : sep%sto_exponents(0) = 2.192844_dp
2770 74 : sep%sto_exponents(1) = 1.841078_dp
2771 74 : sep%sto_exponents(2) = 3.109401_dp
2772 74 : sep%zn(0) = 0.479722_dp
2773 74 : sep%zn(1) = 1.015507_dp
2774 74 : sep%zn(2) = 4.317470_dp
2775 74 : sep%gss = 9.170350_dp
2776 74 : sep%gsp = 5.944296_dp
2777 74 : sep%gpp = 8.165473_dp
2778 74 : sep%gp2 = 7.301878_dp
2779 74 : sep%hsp = 5.005404_dp
2780 74 : sep%a = -0.036928_dp
2781 74 : sep%b = 1.795067_dp
2782 74 : sep%c = 2.082618_dp
2783 : CASE (17)
2784 : ! Chlorine
2785 30 : sep%defined = .TRUE.
2786 30 : sep%uss = -61.389930_dp
2787 30 : sep%upp = -54.482801_dp
2788 30 : sep%udd = -38.258155_dp
2789 30 : sep%beta(0) = -2.367988_dp
2790 30 : sep%beta(1) = -13.802139_dp
2791 30 : sep%beta(2) = -4.037751_dp
2792 30 : sep%sto_exponents(0) = 2.637050_dp
2793 30 : sep%sto_exponents(1) = 2.118146_dp
2794 30 : sep%sto_exponents(2) = 1.324033_dp
2795 30 : sep%zn(0) = 0.956297_dp
2796 30 : sep%zn(1) = 2.464067_dp
2797 30 : sep%zn(2) = 6.410325_dp
2798 30 : sep%gss = 11.142654_dp
2799 30 : sep%gsp = 7.487881_dp
2800 30 : sep%gpp = 9.551886_dp
2801 30 : sep%gp2 = 8.128436_dp
2802 30 : sep%hsp = 5.004267_dp
2803 30 : sep%a = -0.013213_dp
2804 30 : sep%b = 3.687022_dp
2805 30 : sep%c = 2.544635_dp
2806 : CASE (18)
2807 : ! Argon
2808 0 : sep%defined = .TRUE.
2809 0 : sep%uss = -7.797931_dp
2810 0 : sep%upp = -83.211487_dp
2811 0 : sep%beta(0) = -8.839842_dp
2812 0 : sep%beta(1) = -28.427303_dp
2813 0 : sep%sto_exponents(0) = 6.000272_dp
2814 0 : sep%sto_exponents(1) = 5.949170_dp
2815 0 : sep%gss = 17.858776_dp
2816 0 : sep%gsp = 4.168451_dp
2817 0 : sep%gpp = 11.852500_dp
2818 0 : sep%gp2 = 15.669543_dp
2819 0 : sep%hsp = 4.574549_dp
2820 : CASE (19)
2821 : ! Potassium
2822 12 : sep%defined = .TRUE.
2823 12 : sep%uss = -3.801108_dp
2824 12 : sep%upp = -3.339656_dp
2825 12 : sep%beta(0) = -8.755195_dp
2826 12 : sep%beta(1) = -1.788061_dp
2827 12 : sep%sto_exponents(0) = 6.000478_dp
2828 12 : sep%sto_exponents(1) = 1.127503_dp
2829 12 : sep%gss = 3.369251_dp
2830 12 : sep%gsp = 6.129351_dp
2831 12 : sep%gpp = 0.999505_dp
2832 12 : sep%gp2 = 18.999148_dp
2833 12 : sep%hsp = 0.300325_dp
2834 12 : sep%a = 0.157519_dp
2835 12 : sep%b = 6.000566_dp
2836 12 : sep%c = 2.047539_dp
2837 : CASE (20)
2838 : ! Calcium
2839 18 : sep%defined = .TRUE.
2840 18 : sep%uss = -10.770058_dp
2841 18 : sep%upp = -9.754177_dp
2842 18 : sep%beta(0) = -4.343881_dp
2843 18 : sep%beta(1) = -1.296612_dp
2844 18 : sep%sto_exponents(0) = 1.528258_dp
2845 18 : sep%sto_exponents(1) = 2.060094_dp
2846 18 : sep%gss = 5.725773_dp
2847 18 : sep%gsp = 4.781065_dp
2848 18 : sep%gpp = 7.172103_dp
2849 18 : sep%gp2 = 7.431876_dp
2850 18 : sep%hsp = 1.240572_dp
2851 18 : sep%a = -0.025275_dp
2852 18 : sep%b = 0.500017_dp
2853 18 : sep%c = 2.329051_dp
2854 : CASE (21)
2855 : ! Scandium
2856 0 : sep%defined = .TRUE.
2857 0 : sep%uss = -15.544461_dp
2858 0 : sep%upp = -18.646295_dp
2859 0 : sep%udd = -16.069444_dp
2860 0 : sep%beta(0) = -8.620944_dp
2861 0 : sep%beta(1) = 3.075948_dp
2862 0 : sep%beta(2) = -9.768661_dp
2863 0 : sep%sto_exponents(0) = 1.402469_dp
2864 0 : sep%sto_exponents(1) = 1.345196_dp
2865 0 : sep%sto_exponents(2) = 1.859012_dp
2866 0 : sep%zn(0) = 0.848418_dp
2867 0 : sep%zn(1) = 2.451729_dp
2868 0 : sep%zn(2) = 0.789372_dp
2869 0 : sep%gss = 4.638215_dp
2870 0 : sep%gsp = 5.739164_dp
2871 0 : sep%gpp = 14.604872_dp
2872 0 : sep%gp2 = 12.802595_dp
2873 0 : sep%hsp = 0.193835_dp
2874 0 : sep%rho = 3.173734_dp
2875 0 : sep%f0sd = 4.798313_dp
2876 0 : sep%g2sd = 5.380136_dp
2877 : CASE (22)
2878 : ! Titanium
2879 38 : sep%defined = .TRUE.
2880 38 : sep%uss = -25.507973_dp
2881 38 : sep%upp = -17.260909_dp
2882 38 : sep%udd = -23.809486_dp
2883 38 : sep%beta(0) = 3.389142_dp
2884 38 : sep%beta(1) = -3.355350_dp
2885 38 : sep%beta(2) = -1.842829_dp
2886 38 : sep%sto_exponents(0) = 5.324777_dp
2887 38 : sep%sto_exponents(1) = 1.164068_dp
2888 38 : sep%sto_exponents(2) = 1.418280_dp
2889 38 : sep%zn(0) = 1.045904_dp
2890 38 : sep%zn(1) = 1.076844_dp
2891 38 : sep%zn(2) = 0.717945_dp
2892 38 : sep%gss = 5.717851_dp
2893 38 : sep%gsp = 5.800015_dp
2894 38 : sep%gpp = 6.414726_dp
2895 38 : sep%gp2 = 5.623133_dp
2896 38 : sep%hsp = 1.403732_dp
2897 38 : sep%f0sd = 6.560562_dp
2898 38 : sep%g2sd = 3.396235_dp
2899 : CASE (23)
2900 : ! Vanadium
2901 6 : sep%defined = .TRUE.
2902 6 : sep%uss = -32.162276_dp
2903 6 : sep%upp = -21.572501_dp
2904 6 : sep%udd = -34.506245_dp
2905 6 : sep%beta(0) = -1.211330_dp
2906 6 : sep%beta(1) = 0.740746_dp
2907 6 : sep%beta(2) = 3.153669_dp
2908 6 : sep%sto_exponents(0) = 1.974330_dp
2909 6 : sep%sto_exponents(1) = 1.063106_dp
2910 6 : sep%sto_exponents(2) = 1.394806_dp
2911 6 : sep%zn(0) = 1.094426_dp
2912 6 : sep%zn(1) = 0.755378_dp
2913 6 : sep%zn(2) = 1.099367_dp
2914 6 : sep%gss = 5.983116_dp
2915 6 : sep%gsp = 4.736769_dp
2916 6 : sep%gpp = 4.499763_dp
2917 6 : sep%gp2 = 3.944481_dp
2918 6 : sep%hsp = 0.901105_dp
2919 6 : sep%f0sd = 6.810021_dp
2920 6 : sep%g2sd = 1.831407_dp
2921 : CASE (24)
2922 : ! Chromium
2923 36 : sep%defined = .TRUE.
2924 36 : sep%uss = -34.864339_dp
2925 36 : sep%upp = -26.978615_dp
2926 36 : sep%udd = -54.431036_dp
2927 36 : sep%beta(0) = -5.122615_dp
2928 36 : sep%beta(1) = 3.926711_dp
2929 36 : sep%beta(2) = -4.230550_dp
2930 36 : sep%sto_exponents(0) = 3.283460_dp
2931 36 : sep%sto_exponents(1) = 1.029394_dp
2932 36 : sep%sto_exponents(2) = 1.623119_dp
2933 36 : sep%zn(0) = 1.619853_dp
2934 36 : sep%zn(1) = 0.848266_dp
2935 36 : sep%zn(2) = 1.405015_dp
2936 36 : sep%gss = 8.855572_dp
2937 36 : sep%gsp = 5.588631_dp
2938 36 : sep%gpp = 5.053094_dp
2939 36 : sep%gp2 = 4.429530_dp
2940 36 : sep%hsp = 0.648039_dp
2941 36 : sep%f0sd = 6.150136_dp
2942 36 : sep%g2sd = 2.000300_dp
2943 : CASE (25)
2944 : ! Manganese
2945 22 : sep%defined = .TRUE.
2946 22 : sep%uss = -51.460000_dp
2947 22 : sep%upp = -37.543990_dp
2948 22 : sep%udd = -47.655370_dp
2949 22 : sep%beta(0) = -4.185290_dp
2950 22 : sep%beta(1) = -3.479630_dp
2951 22 : sep%beta(2) = -13.473190_dp
2952 22 : sep%sto_exponents(0) = 2.131680_dp
2953 22 : sep%sto_exponents(1) = 1.525880_dp
2954 22 : sep%sto_exponents(2) = 2.607800_dp
2955 22 : sep%zn(0) = 1.132450_dp
2956 22 : sep%zn(1) = 1.390740_dp
2957 22 : sep%zn(2) = 0.962550_dp
2958 22 : sep%gss = 6.190990_dp
2959 22 : sep%gsp = 6.757427_dp
2960 22 : sep%gpp = 8.284594_dp
2961 22 : sep%gp2 = 7.262255_dp
2962 22 : sep%hsp = 1.520518_dp
2963 22 : sep%f0sd = 7.690920_dp
2964 22 : sep%g2sd = 1.105330_dp
2965 : CASE (26)
2966 : ! Iron
2967 70 : sep%defined = .TRUE.
2968 70 : sep%uss = -70.515047_dp
2969 70 : sep%upp = -62.963069_dp
2970 70 : sep%udd = -103.631790_dp
2971 70 : sep%beta(0) = 8.027621_dp
2972 70 : sep%beta(1) = -1.125760_dp
2973 70 : sep%beta(2) = -3.507531_dp
2974 70 : sep%sto_exponents(0) = 1.479150_dp
2975 70 : sep%sto_exponents(1) = 6.002246_dp
2976 70 : sep%sto_exponents(2) = 1.080747_dp
2977 70 : sep%zn(0) = 1.459152_dp
2978 70 : sep%zn(1) = 1.392614_dp
2979 70 : sep%zn(2) = 2.161909_dp
2980 70 : sep%gss = 7.977036_dp
2981 70 : sep%gsp = 7.786867_dp
2982 70 : sep%gpp = 8.295758_dp
2983 70 : sep%gp2 = 7.272041_dp
2984 70 : sep%hsp = 1.880189_dp
2985 70 : sep%rho = 1.272092_dp
2986 70 : sep%f0sd = 9.300165_dp
2987 70 : sep%g2sd = 1.601345_dp
2988 : CASE (27)
2989 : ! Cobalt
2990 10 : sep%defined = .TRUE.
2991 10 : sep%uss = -21.039413_dp
2992 10 : sep%upp = 10.000000_dp
2993 10 : sep%udd = -28.068971_dp
2994 10 : sep%beta(0) = -8.992062_dp
2995 10 : sep%beta(1) = -0.100000_dp
2996 10 : sep%beta(2) = -2.481509_dp
2997 10 : sep%sto_exponents(0) = 1.166613_dp
2998 10 : sep%sto_exponents(1) = 3.000000_dp
2999 10 : sep%sto_exponents(2) = 1.860218_dp
3000 10 : sep%zn(0) = 0.519518_dp
3001 10 : sep%zn(1) = 1.000000_dp
3002 10 : sep%zn(2) = 0.352115_dp
3003 10 : sep%gss = 2.840152_dp
3004 10 : sep%gsp = 3.425933_dp
3005 10 : sep%gpp = 5.956968_dp
3006 10 : sep%gp2 = 5.221864_dp
3007 10 : sep%hsp = 0.390087_dp
3008 10 : sep%f0sd = 1.446283_dp
3009 10 : sep%g2sd = 1.680225_dp
3010 : CASE (28)
3011 : ! Nickel
3012 54 : sep%defined = .TRUE.
3013 54 : sep%uss = -47.620247_dp
3014 54 : sep%upp = -32.878408_dp
3015 54 : sep%udd = -93.026395_dp
3016 54 : sep%beta(0) = -9.151521_dp
3017 54 : sep%beta(1) = -8.086696_dp
3018 54 : sep%beta(2) = -8.655910_dp
3019 54 : sep%sto_exponents(0) = 1.591828_dp
3020 54 : sep%sto_exponents(1) = 2.304739_dp
3021 54 : sep%sto_exponents(2) = 2.514761_dp
3022 54 : sep%zn(0) = 0.746470_dp
3023 54 : sep%zn(1) = 0.753327_dp
3024 54 : sep%zn(2) = 1.461345_dp
3025 54 : sep%gss = 4.080876_dp
3026 54 : sep%gsp = 4.099452_dp
3027 54 : sep%gpp = 4.487545_dp
3028 54 : sep%gp2 = 3.933771_dp
3029 54 : sep%hsp = 0.993498_dp
3030 54 : sep%rho = 1.586979_dp
3031 54 : sep%f0sd = 4.651664_dp
3032 54 : sep%g2sd = 1.880502_dp
3033 : CASE (29)
3034 : ! Copper
3035 48 : sep%defined = .TRUE.
3036 48 : sep%uss = -97.002205_dp
3037 48 : sep%upp = -1.000000_dp
3038 48 : sep%udd = -110.442592_dp
3039 48 : sep%beta(0) = -9.369508_dp
3040 48 : sep%beta(1) = -0.100000_dp
3041 48 : sep%beta(2) = -16.982092_dp
3042 48 : sep%sto_exponents(0) = 1.669096_dp
3043 48 : sep%sto_exponents(1) = 3.000000_dp
3044 48 : sep%sto_exponents(2) = 2.734990_dp
3045 48 : sep%zn(0) = 1.899598_dp
3046 48 : sep%zn(1) = 3.000000_dp
3047 48 : sep%zn(2) = 1.484317_dp
3048 48 : sep%gss = 10.384910_dp
3049 48 : sep%gsp = 12.145361_dp
3050 48 : sep%gpp = 17.870905_dp
3051 48 : sep%gp2 = 15.665592_dp
3052 48 : sep%hsp = 2.037394_dp
3053 48 : sep%f0sd = 9.848807_dp
3054 48 : sep%g2sd = 9.847577_dp
3055 : CASE (30)
3056 : ! Zinc
3057 16 : sep%defined = .TRUE.
3058 16 : sep%uss = -18.040862_dp
3059 16 : sep%upp = -7.834895_dp
3060 16 : sep%beta(0) = -13.276583_dp
3061 16 : sep%beta(1) = 1.479642_dp
3062 16 : sep%sto_exponents(0) = 1.512875_dp
3063 16 : sep%sto_exponents(1) = 1.789482_dp
3064 16 : sep%gss = 8.707424_dp
3065 16 : sep%gsp = 3.436116_dp
3066 16 : sep%gpp = 20.000041_dp
3067 16 : sep%gp2 = 6.782785_dp
3068 16 : sep%hsp = 0.662036_dp
3069 : CASE (31)
3070 : ! Gallium
3071 14 : sep%defined = .TRUE.
3072 14 : sep%uss = -30.600226_dp
3073 14 : sep%upp = -21.032425_dp
3074 14 : sep%beta(0) = -10.808320_dp
3075 14 : sep%beta(1) = -4.185500_dp
3076 14 : sep%sto_exponents(0) = 2.339067_dp
3077 14 : sep%sto_exponents(1) = 1.729592_dp
3078 14 : sep%gss = 10.354885_dp
3079 14 : sep%gsp = 7.993674_dp
3080 14 : sep%gpp = 6.090184_dp
3081 14 : sep%gp2 = 6.299226_dp
3082 14 : sep%hsp = 1.295974_dp
3083 : CASE (32)
3084 : ! Germanium
3085 8 : sep%defined = .TRUE.
3086 8 : sep%uss = -32.747338_dp
3087 8 : sep%upp = -24.709016_dp
3088 8 : sep%beta(0) = -14.854297_dp
3089 8 : sep%beta(1) = -2.591260_dp
3090 8 : sep%sto_exponents(0) = 2.546073_dp
3091 8 : sep%sto_exponents(1) = 1.709130_dp
3092 8 : sep%gss = 7.518301_dp
3093 8 : sep%gsp = 6.594443_dp
3094 8 : sep%gpp = 6.066801_dp
3095 8 : sep%gp2 = 5.305947_dp
3096 8 : sep%hsp = 0.290742_dp
3097 : CASE (33)
3098 : ! Arsenic
3099 24 : sep%defined = .TRUE.
3100 24 : sep%uss = -37.956965_dp
3101 24 : sep%upp = -38.453701_dp
3102 24 : sep%udd = -30.282658_dp
3103 24 : sep%beta(0) = -11.963725_dp
3104 24 : sep%beta(1) = -7.340073_dp
3105 24 : sep%beta(2) = 3.753005_dp
3106 24 : sep%sto_exponents(0) = 2.926171_dp
3107 24 : sep%sto_exponents(1) = 1.765191_dp
3108 24 : sep%sto_exponents(2) = 1.392142_dp
3109 24 : sep%zn(0) = 2.006543_dp
3110 24 : sep%zn(1) = 3.316832_dp
3111 24 : sep%zn(2) = 4.653440_dp
3112 24 : sep%gss = 6.665030_dp
3113 24 : sep%gsp = 6.213867_dp
3114 24 : sep%gpp = 9.310836_dp
3115 24 : sep%gp2 = 8.712542_dp
3116 24 : sep%hsp = 0.280662_dp
3117 : CASE (34)
3118 : ! Selenium
3119 10 : sep%defined = .TRUE.
3120 10 : sep%uss = -32.671088_dp
3121 10 : sep%upp = -32.522220_dp
3122 10 : sep%beta(0) = 2.636001_dp
3123 10 : sep%beta(1) = -9.557700_dp
3124 10 : sep%sto_exponents(0) = 2.512366_dp
3125 10 : sep%sto_exponents(1) = 2.007576_dp
3126 10 : sep%gss = 5.522356_dp
3127 10 : sep%gsp = 2.907562_dp
3128 10 : sep%gpp = 8.042391_dp
3129 10 : sep%gp2 = 6.735106_dp
3130 10 : sep%hsp = 3.095789_dp
3131 : CASE (35)
3132 : ! Bromine
3133 2 : sep%defined = .TRUE.
3134 2 : sep%uss = -45.834364_dp
3135 2 : sep%upp = -50.293675_dp
3136 2 : sep%udd = 7.086738_dp
3137 2 : sep%beta(0) = -32.131665_dp
3138 2 : sep%beta(1) = -9.514484_dp
3139 2 : sep%beta(2) = -9.839124_dp
3140 2 : sep%sto_exponents(0) = 4.670684_dp
3141 2 : sep%sto_exponents(1) = 2.035626_dp
3142 2 : sep%sto_exponents(2) = 1.521031_dp
3143 2 : sep%zn(0) = 3.094777_dp
3144 2 : sep%zn(1) = 3.065764_dp
3145 2 : sep%zn(2) = 2.820003_dp
3146 2 : sep%gss = 7.616791_dp
3147 2 : sep%gsp = 5.010425_dp
3148 2 : sep%gpp = 9.649216_dp
3149 2 : sep%gp2 = 8.343792_dp
3150 2 : sep%hsp = 4.996553_dp
3151 2 : sep%a = -0.004996_dp
3152 2 : sep%b = 6.001292_dp
3153 2 : sep%c = 2.895153_dp
3154 : CASE (36)
3155 : ! Krypton
3156 0 : sep%defined = .TRUE.
3157 0 : sep%uss = 8.535384_dp
3158 0 : sep%upp = -80.484321_dp
3159 0 : sep%beta(0) = -2.727088_dp
3160 0 : sep%beta(1) = -16.142951_dp
3161 0 : sep%sto_exponents(0) = 1.312248_dp
3162 0 : sep%sto_exponents(1) = 4.491371_dp
3163 0 : sep%gss = 19.999857_dp
3164 0 : sep%gsp = 1.175304_dp
3165 0 : sep%gpp = 9.174784_dp
3166 0 : sep%gp2 = 14.926948_dp
3167 0 : sep%hsp = 0.299867_dp
3168 : CASE (37)
3169 : ! Rubidium
3170 0 : sep%defined = .TRUE.
3171 0 : sep%uss = -3.636505_dp
3172 0 : sep%upp = -2.500671_dp
3173 0 : sep%beta(0) = 9.998744_dp
3174 0 : sep%beta(1) = 1.343004_dp
3175 0 : sep%sto_exponents(0) = 5.510145_dp
3176 0 : sep%sto_exponents(1) = 1.335170_dp
3177 0 : sep%gss = 6.680824_dp
3178 0 : sep%gsp = 20.001098_dp
3179 0 : sep%gpp = 5.068874_dp
3180 0 : sep%gp2 = 2.747860_dp
3181 0 : sep%hsp = 3.602834_dp
3182 : CASE (38)
3183 : ! Strontium
3184 0 : sep%defined = .TRUE.
3185 0 : sep%uss = -10.427671_dp
3186 0 : sep%upp = -9.943751_dp
3187 0 : sep%beta(0) = -6.253108_dp
3188 0 : sep%beta(1) = -9.844498_dp
3189 0 : sep%sto_exponents(0) = 2.197303_dp
3190 0 : sep%sto_exponents(1) = 1.730137_dp
3191 0 : sep%gss = 4.603664_dp
3192 0 : sep%gsp = 5.716069_dp
3193 0 : sep%gpp = 7.334620_dp
3194 0 : sep%gp2 = 7.443088_dp
3195 0 : sep%hsp = 0.831527_dp
3196 0 : sep%a = -0.012948_dp
3197 0 : sep%b = 6.000126_dp
3198 0 : sep%c = 3.011964_dp
3199 : CASE (39)
3200 : ! Yttrium
3201 0 : sep%defined = .TRUE.
3202 0 : sep%uss = -14.247809_dp
3203 0 : sep%upp = -14.817140_dp
3204 0 : sep%udd = -16.394302_dp
3205 0 : sep%beta(0) = 0.343336_dp
3206 0 : sep%beta(1) = -3.180807_dp
3207 0 : sep%beta(2) = -4.508957_dp
3208 0 : sep%sto_exponents(0) = 0.593368_dp
3209 0 : sep%sto_exponents(1) = 1.490422_dp
3210 0 : sep%sto_exponents(2) = 1.650893_dp
3211 0 : sep%zn(0) = 0.902611_dp
3212 0 : sep%zn(1) = 1.484400_dp
3213 0 : sep%zn(2) = 1.384238_dp
3214 0 : sep%gss = 4.046733_dp
3215 0 : sep%gsp = 4.726277_dp
3216 0 : sep%gpp = 7.278752_dp
3217 0 : sep%gp2 = 6.343281_dp
3218 0 : sep%hsp = 0.679228_dp
3219 0 : sep%rho = 2.773703_dp
3220 0 : sep%f0sd = 4.972716_dp
3221 0 : sep%g2sd = 5.016364_dp
3222 : CASE (40)
3223 : ! Zirconium
3224 20 : sep%defined = .TRUE.
3225 20 : sep%uss = -20.008884_dp
3226 20 : sep%upp = -14.559692_dp
3227 20 : sep%udd = -21.302657_dp
3228 20 : sep%beta(0) = 9.551952_dp
3229 20 : sep%beta(1) = -4.551915_dp
3230 20 : sep%beta(2) = -3.213274_dp
3231 20 : sep%sto_exponents(0) = 1.692590_dp
3232 20 : sep%sto_exponents(1) = 1.694916_dp
3233 20 : sep%sto_exponents(2) = 1.567392_dp
3234 20 : sep%zn(0) = 1.189109_dp
3235 20 : sep%zn(1) = 0.809092_dp
3236 20 : sep%zn(2) = 1.190249_dp
3237 20 : sep%gss = 5.331208_dp
3238 20 : sep%gsp = 4.150579_dp
3239 20 : sep%gpp = 3.967381_dp
3240 20 : sep%gp2 = 3.457490_dp
3241 20 : sep%hsp = 0.743676_dp
3242 20 : sep%f0sd = 5.010704_dp
3243 20 : sep%g2sd = 2.943652_dp
3244 : CASE (41)
3245 : ! Niobium
3246 16 : sep%defined = .TRUE.
3247 16 : sep%uss = -31.269298_dp
3248 16 : sep%upp = -20.151277_dp
3249 16 : sep%udd = -35.893116_dp
3250 16 : sep%beta(0) = -12.045244_dp
3251 16 : sep%beta(1) = 1.465762_dp
3252 16 : sep%beta(2) = -5.920160_dp
3253 16 : sep%sto_exponents(0) = 2.355562_dp
3254 16 : sep%sto_exponents(1) = 1.386907_dp
3255 16 : sep%sto_exponents(2) = 1.977324_dp
3256 16 : sep%zn(0) = 1.490754_dp
3257 16 : sep%zn(1) = 0.892760_dp
3258 16 : sep%zn(2) = 1.443837_dp
3259 16 : sep%gss = 6.683592_dp
3260 16 : sep%gsp = 4.685339_dp
3261 16 : sep%gpp = 4.377647_dp
3262 16 : sep%gp2 = 3.815028_dp
3263 16 : sep%hsp = 0.650679_dp
3264 16 : sep%f0sd = 6.550674_dp
3265 16 : sep%g2sd = 1.065577_dp
3266 : CASE (42)
3267 : ! Molybdenum
3268 16 : sep%defined = .TRUE.
3269 16 : sep%uss = -53.467728_dp
3270 16 : sep%upp = -35.291951_dp
3271 16 : sep%udd = -55.836977_dp
3272 16 : sep%beta(0) = -0.189344_dp
3273 16 : sep%beta(1) = 7.017762_dp
3274 16 : sep%beta(2) = -10.941126_dp
3275 16 : sep%sto_exponents(0) = 1.060429_dp
3276 16 : sep%sto_exponents(1) = 1.350412_dp
3277 16 : sep%sto_exponents(2) = 1.827152_dp
3278 16 : sep%zn(0) = 1.912995_dp
3279 16 : sep%zn(1) = 1.355055_dp
3280 16 : sep%zn(2) = 1.876231_dp
3281 16 : sep%gss = 8.576652_dp
3282 16 : sep%gsp = 6.888293_dp
3283 16 : sep%gpp = 6.644509_dp
3284 16 : sep%gp2 = 5.790552_dp
3285 16 : sep%hsp = 1.317368_dp
3286 16 : sep%f0sd = 10.000608_dp
3287 16 : sep%g2sd = 1.216752_dp
3288 : CASE (43)
3289 : ! Technetium
3290 0 : sep%defined = .TRUE.
3291 0 : sep%uss = -41.850292_dp
3292 0 : sep%upp = -34.910293_dp
3293 0 : sep%udd = -45.530412_dp
3294 0 : sep%beta(0) = -2.791024_dp
3295 0 : sep%beta(1) = -8.086697_dp
3296 0 : sep%beta(2) = -5.724335_dp
3297 0 : sep%sto_exponents(0) = 1.956245_dp
3298 0 : sep%sto_exponents(1) = 6.006299_dp
3299 0 : sep%sto_exponents(2) = 1.767360_dp
3300 0 : sep%zn(0) = 1.411033_dp
3301 0 : sep%zn(1) = 1.141313_dp
3302 0 : sep%zn(2) = 1.159312_dp
3303 0 : sep%gss = 6.326174_dp
3304 0 : sep%gsp = 5.587138_dp
3305 0 : sep%gpp = 5.596426_dp
3306 0 : sep%gp2 = 4.877169_dp
3307 0 : sep%hsp = 1.258989_dp
3308 0 : sep%f0sd = 5.434886_dp
3309 0 : sep%g2sd = 1.106875_dp
3310 : CASE (44)
3311 : ! Ruthenium
3312 8 : sep%defined = .TRUE.
3313 8 : sep%uss = -44.901521_dp
3314 8 : sep%upp = -41.424409_dp
3315 8 : sep%udd = -37.934514_dp
3316 8 : sep%beta(0) = -12.859508_dp
3317 8 : sep%beta(1) = -8.475518_dp
3318 8 : sep%beta(2) = -3.830797_dp
3319 8 : sep%sto_exponents(0) = 1.459195_dp
3320 8 : sep%sto_exponents(1) = 5.537201_dp
3321 8 : sep%sto_exponents(2) = 2.093164_dp
3322 8 : sep%zn(0) = 0.984449_dp
3323 8 : sep%zn(1) = 4.586613_dp
3324 8 : sep%zn(2) = 0.765332_dp
3325 8 : sep%gss = 4.413643_dp
3326 8 : sep%gsp = 5.356996_dp
3327 8 : sep%gpp = 22.490448_dp
3328 8 : sep%gp2 = 19.599957_dp
3329 8 : sep%hsp = 0.008058_dp
3330 8 : sep%f0sd = 5.917404_dp
3331 8 : sep%g2sd = 5.859738_dp
3332 : CASE (45)
3333 : ! Rhodium
3334 2 : sep%defined = .TRUE.
3335 2 : sep%uss = -20.513756_dp
3336 2 : sep%upp = -40.045431_dp
3337 2 : sep%udd = -35.818492_dp
3338 2 : sep%beta(0) = -8.222141_dp
3339 2 : sep%beta(1) = -15.556691_dp
3340 2 : sep%beta(2) = -13.396182_dp
3341 2 : sep%sto_exponents(0) = 1.324919_dp
3342 2 : sep%sto_exponents(1) = 4.306111_dp
3343 2 : sep%sto_exponents(2) = 2.901406_dp
3344 2 : sep%zn(0) = 0.809923_dp
3345 2 : sep%zn(1) = 6.898259_dp
3346 2 : sep%zn(2) = 0.643134_dp
3347 2 : sep%gss = 3.631179_dp
3348 2 : sep%gsp = 4.407820_dp
3349 2 : sep%gpp = 33.825599_dp
3350 2 : sep%gp2 = 29.478305_dp
3351 2 : sep%hsp = 0.000092_dp
3352 2 : sep%f0sd = 1.775497_dp
3353 2 : sep%g2sd = 1.851571_dp
3354 : CASE (46)
3355 : ! Palladium
3356 12 : sep%defined = .TRUE.
3357 12 : sep%uss = -76.140196_dp
3358 12 : sep%upp = -21.073362_dp
3359 12 : sep%udd = -85.325301_dp
3360 12 : sep%beta(0) = -8.038245_dp
3361 12 : sep%beta(1) = 0.740037_dp
3362 12 : sep%beta(2) = -2.394498_dp
3363 12 : sep%sto_exponents(0) = 1.658503_dp
3364 12 : sep%sto_exponents(1) = 1.156718_dp
3365 12 : sep%sto_exponents(2) = 2.219861_dp
3366 12 : sep%zn(0) = 1.794085_dp
3367 12 : sep%zn(1) = 6.158778_dp
3368 12 : sep%zn(2) = 1.630913_dp
3369 12 : sep%gss = 8.043535_dp
3370 12 : sep%gsp = 9.755042_dp
3371 12 : sep%gpp = 30.199556_dp
3372 12 : sep%gp2 = 26.318284_dp
3373 12 : sep%hsp = 0.086121_dp
3374 12 : sep%f0sd = 8.004447_dp
3375 12 : sep%g2sd = 2.613148_dp
3376 : CASE (47)
3377 : ! Silver
3378 12 : sep%defined = .TRUE.
3379 12 : sep%uss = -25.484137_dp
3380 12 : sep%upp = -36.116023_dp
3381 12 : sep%udd = -35.668272_dp
3382 12 : sep%beta(0) = -6.129623_dp
3383 12 : sep%beta(1) = 1.004115_dp
3384 12 : sep%beta(2) = -69.238347_dp
3385 12 : sep%sto_exponents(0) = 1.994004_dp
3386 12 : sep%sto_exponents(1) = 0.681817_dp
3387 12 : sep%sto_exponents(2) = 6.007328_dp
3388 12 : sep%zn(0) = 0.695514_dp
3389 12 : sep%zn(1) = 4.729949_dp
3390 12 : sep%zn(2) = 0.506522_dp
3391 12 : sep%gss = 3.118242_dp
3392 12 : sep%gsp = 3.785152_dp
3393 12 : sep%gpp = 23.193295_dp
3394 12 : sep%gp2 = 20.212474_dp
3395 12 : sep%hsp = 0.000432_dp
3396 12 : sep%f0sd = 1.938327_dp
3397 12 : sep%g2sd = 1.071901_dp
3398 : CASE (48)
3399 : ! Cadmium
3400 10 : sep%defined = .TRUE.
3401 10 : sep%uss = -14.645792_dp
3402 10 : sep%upp = -9.318664_dp
3403 10 : sep%beta(0) = -11.613183_dp
3404 10 : sep%beta(1) = 1.663168_dp
3405 10 : sep%sto_exponents(0) = 1.384108_dp
3406 10 : sep%sto_exponents(1) = 1.957413_dp
3407 10 : sep%gss = 6.677284_dp
3408 10 : sep%gsp = 5.953373_dp
3409 10 : sep%gpp = 18.729843_dp
3410 10 : sep%gp2 = 9.917452_dp
3411 10 : sep%hsp = 0.825192_dp
3412 : CASE (49)
3413 : ! Indium
3414 8 : sep%defined = .TRUE.
3415 8 : sep%uss = -28.339246_dp
3416 8 : sep%upp = -23.373875_dp
3417 8 : sep%beta(0) = -1.982376_dp
3418 8 : sep%beta(1) = -3.330294_dp
3419 8 : sep%sto_exponents(0) = 2.023087_dp
3420 8 : sep%sto_exponents(1) = 2.106618_dp
3421 8 : sep%gss = 9.906091_dp
3422 8 : sep%gsp = 10.520060_dp
3423 8 : sep%gpp = 4.826006_dp
3424 8 : sep%gp2 = 7.906563_dp
3425 8 : sep%hsp = 3.500299_dp
3426 : CASE (50)
3427 : ! Tin
3428 18 : sep%defined = .TRUE.
3429 18 : sep%uss = -29.888217_dp
3430 18 : sep%upp = -22.156954_dp
3431 18 : sep%beta(0) = -8.621087_dp
3432 18 : sep%beta(1) = -4.989752_dp
3433 18 : sep%sto_exponents(0) = 2.383941_dp
3434 18 : sep%sto_exponents(1) = 2.057908_dp
3435 18 : sep%gss = 8.269655_dp
3436 18 : sep%gsp = 5.013349_dp
3437 18 : sep%gpp = 6.584874_dp
3438 18 : sep%gp2 = 5.855159_dp
3439 18 : sep%hsp = 0.531212_dp
3440 18 : sep%a = -1.004587_dp
3441 18 : sep%b = 4.706252_dp
3442 18 : sep%c = 1.180218_dp
3443 : CASE (51)
3444 : ! Antimony
3445 20 : sep%defined = .TRUE.
3446 20 : sep%uss = -41.688879_dp
3447 20 : sep%upp = -39.541180_dp
3448 20 : sep%udd = -6.581663_dp
3449 20 : sep%beta(0) = -7.472322_dp
3450 20 : sep%beta(1) = -5.940750_dp
3451 20 : sep%beta(2) = -3.979108_dp
3452 20 : sep%sto_exponents(0) = 2.391178_dp
3453 20 : sep%sto_exponents(1) = 1.773006_dp
3454 20 : sep%sto_exponents(2) = 2.465590_dp
3455 20 : sep%zn(0) = 5.993591_dp
3456 20 : sep%zn(1) = 6.145086_dp
3457 20 : sep%zn(2) = 5.704031_dp
3458 20 : sep%gss = 10.588832_dp
3459 20 : sep%gsp = 7.310023_dp
3460 20 : sep%gpp = 9.281609_dp
3461 20 : sep%gp2 = 8.954081_dp
3462 20 : sep%hsp = 0.779112_dp
3463 : CASE (52)
3464 : ! Tellurium
3465 22 : sep%defined = .TRUE.
3466 22 : sep%uss = -114.733316_dp
3467 22 : sep%upp = -50.096389_dp
3468 22 : sep%beta(0) = -70.001062_dp
3469 22 : sep%beta(1) = -6.151642_dp
3470 22 : sep%sto_exponents(0) = 2.769862_dp
3471 22 : sep%sto_exponents(1) = 1.731319_dp
3472 22 : sep%gss = 7.030626_dp
3473 22 : sep%gsp = 12.601389_dp
3474 22 : sep%gpp = 7.883479_dp
3475 22 : sep%gp2 = 6.973163_dp
3476 22 : sep%hsp = 5.000826_dp
3477 : CASE (53)
3478 : ! Iodine
3479 6 : sep%defined = .TRUE.
3480 6 : sep%uss = -59.973232_dp
3481 6 : sep%upp = -56.459835_dp
3482 6 : sep%udd = -28.822603_dp
3483 6 : sep%beta(0) = -30.522481_dp
3484 6 : sep%beta(1) = -5.942120_dp
3485 6 : sep%beta(2) = -7.676107_dp
3486 6 : sep%sto_exponents(0) = 4.498653_dp
3487 6 : sep%sto_exponents(1) = 1.917072_dp
3488 6 : sep%sto_exponents(2) = 1.875175_dp
3489 6 : sep%zn(0) = 9.135244_dp
3490 6 : sep%zn(1) = 6.888191_dp
3491 6 : sep%zn(2) = 3.791523_dp
3492 6 : sep%gss = 7.234759_dp
3493 6 : sep%gsp = 9.154406_dp
3494 6 : sep%gpp = 9.877466_dp
3495 6 : sep%gp2 = 8.035916_dp
3496 6 : sep%hsp = 5.004215_dp
3497 6 : sep%a = -0.035519_dp
3498 6 : sep%b = 1.744389_dp
3499 6 : sep%c = 1.223844_dp
3500 : CASE (54)
3501 : ! Xenon
3502 0 : sep%defined = .TRUE.
3503 0 : sep%uss = -18.270227_dp
3504 0 : sep%upp = -167.163063_dp
3505 0 : sep%beta(0) = -3.980622_dp
3506 0 : sep%beta(1) = -38.822792_dp
3507 0 : sep%sto_exponents(0) = 2.759787_dp
3508 0 : sep%sto_exponents(1) = 1.977446_dp
3509 0 : sep%gss = 20.000252_dp
3510 0 : sep%gsp = 4.175902_dp
3511 0 : sep%gpp = 2.305787_dp
3512 0 : sep%gp2 = 4.063220_dp
3513 0 : sep%hsp = 4.418843_dp
3514 : CASE (55)
3515 : ! Cesium
3516 2 : sep%defined = .TRUE.
3517 2 : sep%uss = -3.748609_dp
3518 2 : sep%upp = -2.348109_dp
3519 2 : sep%beta(0) = 2.287838_dp
3520 2 : sep%beta(1) = -5.908071_dp
3521 2 : sep%sto_exponents(0) = 5.956008_dp
3522 2 : sep%sto_exponents(1) = 1.619485_dp
3523 2 : sep%gss = 6.464751_dp
3524 2 : sep%gsp = 4.004501_dp
3525 2 : sep%gpp = 13.775390_dp
3526 2 : sep%gp2 = 12.912537_dp
3527 2 : sep%hsp = 1.026928_dp
3528 : CASE (56)
3529 : ! Barium
3530 10 : sep%defined = .TRUE.
3531 10 : sep%uss = -9.306985_dp
3532 10 : sep%upp = -8.826713_dp
3533 10 : sep%beta(0) = 10.003125_dp
3534 10 : sep%beta(1) = -6.335160_dp
3535 10 : sep%sto_exponents(0) = 1.395379_dp
3536 10 : sep%sto_exponents(1) = 1.430139_dp
3537 10 : sep%gss = 3.600823_dp
3538 10 : sep%gsp = 4.740579_dp
3539 10 : sep%gpp = 3.345166_dp
3540 10 : sep%gp2 = 3.142783_dp
3541 10 : sep%hsp = 0.929429_dp
3542 : CASE (57)
3543 : ! Lanthanum
3544 6 : sep%defined = .TRUE.
3545 6 : sep%uss = -19.641953_dp
3546 6 : sep%upp = -22.059431_dp
3547 6 : sep%udd = -22.638986_dp
3548 6 : sep%beta(0) = 0.796727_dp
3549 6 : sep%beta(1) = -10.856056_dp
3550 6 : sep%beta(2) = -0.484922_dp
3551 6 : sep%sto_exponents(0) = 2.673780_dp
3552 6 : sep%sto_exponents(1) = 1.248192_dp
3553 6 : sep%sto_exponents(2) = 1.688562_dp
3554 6 : sep%zn(0) = 1.617784_dp
3555 6 : sep%zn(1) = 4.331620_dp
3556 6 : sep%zn(2) = 2.285738_dp
3557 6 : sep%gss = 6.154440_dp
3558 6 : sep%gsp = 7.322704_dp
3559 6 : sep%gpp = 18.077465_dp
3560 6 : sep%gp2 = 15.679057_dp
3561 6 : sep%hsp = 0.138601_dp
3562 6 : sep%rho = 2.511701_dp
3563 6 : sep%f0sd = 8.856858_dp
3564 6 : sep%g2sd = 7.925585_dp
3565 : CASE (58:70)
3566 : CASE (71)
3567 : ! Lutetium
3568 0 : sep%defined = .TRUE.
3569 0 : sep%uss = -15.954994_dp
3570 0 : sep%upp = -11.606213_dp
3571 0 : sep%udd = -13.050056_dp
3572 0 : sep%beta(0) = -5.590778_dp
3573 0 : sep%beta(1) = -0.937679_dp
3574 0 : sep%beta(2) = -7.737752_dp
3575 0 : sep%sto_exponents(0) = 5.471741_dp
3576 0 : sep%sto_exponents(1) = 1.712296_dp
3577 0 : sep%sto_exponents(2) = 2.225892_dp
3578 0 : sep%zn(0) = 1.632335_dp
3579 0 : sep%zn(1) = 4.033128_dp
3580 0 : sep%zn(2) = 0.921999_dp
3581 0 : sep%gss = 6.209796_dp
3582 0 : sep%gsp = 7.379102_dp
3583 0 : sep%gpp = 16.831746_dp
3584 0 : sep%gp2 = 14.598613_dp
3585 0 : sep%hsp = 0.209008_dp
3586 0 : sep%rho = 2.743262_dp
3587 0 : sep%f0sd = 3.924927_dp
3588 0 : sep%g2sd = 1.000946_dp
3589 : CASE (72)
3590 : ! Hafnium
3591 2 : sep%defined = .TRUE.
3592 2 : sep%uss = -22.375140_dp
3593 2 : sep%upp = -13.081670_dp
3594 2 : sep%udd = -20.637741_dp
3595 2 : sep%beta(0) = -5.366351_dp
3596 2 : sep%beta(1) = -21.550119_dp
3597 2 : sep%beta(2) = -3.884443_dp
3598 2 : sep%sto_exponents(0) = 3.085344_dp
3599 2 : sep%sto_exponents(1) = 1.575819_dp
3600 2 : sep%sto_exponents(2) = 1.840840_dp
3601 2 : sep%zn(0) = 0.946927_dp
3602 2 : sep%zn(1) = 3.538911_dp
3603 2 : sep%zn(2) = 0.940283_dp
3604 2 : sep%gss = 3.602338_dp
3605 2 : sep%gsp = 4.293729_dp
3606 2 : sep%gpp = 14.769194_dp
3607 2 : sep%gp2 = 12.809708_dp
3608 2 : sep%hsp = 0.011028_dp
3609 2 : sep%f0sd = 4.842900_dp
3610 2 : sep%g2sd = 4.386101_dp
3611 : CASE (73)
3612 : ! Tantalum
3613 2 : sep%defined = .TRUE.
3614 2 : sep%uss = -39.009984_dp
3615 2 : sep%upp = 1.163975_dp
3616 2 : sep%udd = -43.266315_dp
3617 2 : sep%beta(0) = -17.199605_dp
3618 2 : sep%beta(1) = -5.818839_dp
3619 2 : sep%beta(2) = -9.816794_dp
3620 2 : sep%sto_exponents(0) = 4.578087_dp
3621 2 : sep%sto_exponents(1) = 4.841244_dp
3622 2 : sep%sto_exponents(2) = 1.838249_dp
3623 2 : sep%zn(0) = 1.741367_dp
3624 2 : sep%zn(1) = 3.430157_dp
3625 2 : sep%zn(2) = 2.311198_dp
3626 2 : sep%gss = 6.624580_dp
3627 2 : sep%gsp = 7.805321_dp
3628 2 : sep%gpp = 14.315323_dp
3629 2 : sep%gp2 = 12.416054_dp
3630 2 : sep%hsp = 0.577263_dp
3631 2 : sep%f0sd = 8.544427_dp
3632 2 : sep%g2sd = 2.074254_dp
3633 : CASE (74)
3634 : ! Tungsten
3635 12 : sep%defined = .TRUE.
3636 12 : sep%uss = -44.524950_dp
3637 12 : sep%upp = -40.011500_dp
3638 12 : sep%udd = -46.490410_dp
3639 12 : sep%beta(0) = -16.946460_dp
3640 12 : sep%beta(1) = 5.623170_dp
3641 12 : sep%beta(2) = -2.947340_dp
3642 12 : sep%sto_exponents(0) = 2.664560_dp
3643 12 : sep%sto_exponents(1) = 1.624010_dp
3644 12 : sep%sto_exponents(2) = 1.794400_dp
3645 12 : sep%zn(0) = 1.498860_dp
3646 12 : sep%zn(1) = 1.965900_dp
3647 12 : sep%zn(2) = 1.876450_dp
3648 12 : sep%gss = 5.702025_dp
3649 12 : sep%gsp = 6.323145_dp
3650 12 : sep%gpp = 8.204433_dp
3651 12 : sep%gp2 = 7.115919_dp
3652 12 : sep%hsp = 1.319912_dp
3653 12 : sep%f0sd = 7.788180_dp
3654 12 : sep%g2sd = 1.684940_dp
3655 : CASE (75)
3656 : ! Rhenium
3657 4 : sep%defined = .TRUE.
3658 4 : sep%uss = -41.291342_dp
3659 4 : sep%upp = -35.089592_dp
3660 4 : sep%udd = -44.178985_dp
3661 4 : sep%beta(0) = 3.830075_dp
3662 4 : sep%beta(1) = -1.638530_dp
3663 4 : sep%beta(2) = -1.414411_dp
3664 4 : sep%sto_exponents(0) = 2.411839_dp
3665 4 : sep%sto_exponents(1) = 1.815351_dp
3666 4 : sep%sto_exponents(2) = 2.522766_dp
3667 4 : sep%zn(0) = 1.680823_dp
3668 4 : sep%zn(1) = 1.331218_dp
3669 4 : sep%zn(2) = 1.490623_dp
3670 4 : sep%gss = 6.394256_dp
3671 4 : sep%gsp = 5.555571_dp
3672 4 : sep%gpp = 5.555669_dp
3673 4 : sep%gp2 = 4.818577_dp
3674 4 : sep%hsp = 1.220913_dp
3675 4 : sep%f0sd = 5.442812_dp
3676 4 : sep%g2sd = 2.376279_dp
3677 : CASE (76)
3678 : ! Osmium
3679 0 : sep%defined = .TRUE.
3680 0 : sep%uss = -26.434080_dp
3681 0 : sep%upp = -48.739500_dp
3682 0 : sep%udd = -55.837880_dp
3683 0 : sep%beta(0) = -12.508730_dp
3684 0 : sep%beta(1) = 0.846880_dp
3685 0 : sep%beta(2) = 5.164360_dp
3686 0 : sep%sto_exponents(0) = 3.031000_dp
3687 0 : sep%sto_exponents(1) = 1.593960_dp
3688 0 : sep%sto_exponents(2) = 1.775570_dp
3689 0 : sep%zn(0) = 1.844700_dp
3690 0 : sep%zn(1) = 1.564220_dp
3691 0 : sep%zn(2) = 1.770010_dp
3692 0 : sep%gss = 7.017683_dp
3693 0 : sep%gsp = 6.384200_dp
3694 0 : sep%gpp = 6.528073_dp
3695 0 : sep%gp2 = 5.661968_dp
3696 0 : sep%hsp = 1.508926_dp
3697 0 : sep%f0sd = 2.021170_dp
3698 0 : sep%g2sd = 1.392130_dp
3699 : CASE (77)
3700 : ! Iridium
3701 4 : sep%defined = .TRUE.
3702 4 : sep%uss = -29.703974_dp
3703 4 : sep%upp = -38.210924_dp
3704 4 : sep%udd = -32.538202_dp
3705 4 : sep%beta(0) = -10.943427_dp
3706 4 : sep%beta(1) = 2.908880_dp
3707 4 : sep%beta(2) = -3.791731_dp
3708 4 : sep%sto_exponents(0) = 1.500907_dp
3709 4 : sep%sto_exponents(1) = 4.106373_dp
3710 4 : sep%sto_exponents(2) = 2.676047_dp
3711 4 : sep%zn(0) = 0.927246_dp
3712 4 : sep%zn(1) = 3.191892_dp
3713 4 : sep%zn(2) = 0.662007_dp
3714 4 : sep%gss = 3.527467_dp
3715 4 : sep%gsp = 4.203820_dp
3716 4 : sep%gpp = 13.320955_dp
3717 4 : sep%gp2 = 11.553612_dp
3718 4 : sep%hsp = 0.018501_dp
3719 4 : sep%f0sd = 2.627170_dp
3720 4 : sep%g2sd = 2.996029_dp
3721 : CASE (78)
3722 : ! Platinum
3723 20 : sep%defined = .TRUE.
3724 20 : sep%uss = -73.516173_dp
3725 20 : sep%upp = -68.320056_dp
3726 20 : sep%udd = -76.598873_dp
3727 20 : sep%beta(0) = 1.151418_dp
3728 20 : sep%beta(1) = 3.298694_dp
3729 20 : sep%beta(2) = -18.044737_dp
3730 20 : sep%sto_exponents(0) = 2.301264_dp
3731 20 : sep%sto_exponents(1) = 1.662404_dp
3732 20 : sep%sto_exponents(2) = 3.168852_dp
3733 20 : sep%zn(0) = 2.270699_dp
3734 20 : sep%zn(1) = 1.949896_dp
3735 20 : sep%zn(2) = 1.713856_dp
3736 20 : sep%gss = 8.638286_dp
3737 20 : sep%gsp = 7.922254_dp
3738 20 : sep%gpp = 8.137643_dp
3739 20 : sep%gp2 = 7.057990_dp
3740 20 : sep%hsp = 1.892617_dp
3741 20 : sep%f0sd = 7.098591_dp
3742 20 : sep%g2sd = 4.484183_dp
3743 : CASE (79)
3744 : ! Gold
3745 16 : sep%defined = .TRUE.
3746 16 : sep%uss = -95.041846_dp
3747 16 : sep%upp = -63.890158_dp
3748 16 : sep%udd = -88.066087_dp
3749 16 : sep%beta(0) = -7.479625_dp
3750 16 : sep%beta(1) = 3.664356_dp
3751 16 : sep%beta(2) = -61.715468_dp
3752 16 : sep%sto_exponents(0) = 1.814169_dp
3753 16 : sep%sto_exponents(1) = 1.618657_dp
3754 16 : sep%sto_exponents(2) = 5.053167_dp
3755 16 : sep%zn(0) = 2.444680_dp
3756 16 : sep%zn(1) = 7.014990_dp
3757 16 : sep%zn(2) = 1.777089_dp
3758 16 : sep%gss = 9.300152_dp
3759 16 : sep%gsp = 11.073443_dp
3760 16 : sep%gpp = 29.276168_dp
3761 16 : sep%gp2 = 25.391984_dp
3762 16 : sep%hsp = 0.144384_dp
3763 16 : sep%f0sd = 8.827257_dp
3764 16 : sep%g2sd = 4.915625_dp
3765 : CASE (80)
3766 : ! Mercury
3767 16 : sep%defined = .TRUE.
3768 16 : sep%uss = -17.608732_dp
3769 16 : sep%upp = -18.369417_dp
3770 16 : sep%beta(0) = -3.045239_dp
3771 16 : sep%beta(1) = -5.693556_dp
3772 16 : sep%sto_exponents(0) = 2.104896_dp
3773 16 : sep%sto_exponents(1) = 1.516293_dp
3774 16 : sep%gss = 6.372822_dp
3775 16 : sep%gsp = 10.143176_dp
3776 16 : sep%gpp = 10.397393_dp
3777 16 : sep%gp2 = 14.794056_dp
3778 16 : sep%hsp = 0.926128_dp
3779 : CASE (81)
3780 : ! Thallium
3781 4 : sep%defined = .TRUE.
3782 4 : sep%uss = -29.518621_dp
3783 4 : sep%upp = -29.826907_dp
3784 4 : sep%beta(0) = -7.230170_dp
3785 4 : sep%beta(1) = -7.575544_dp
3786 4 : sep%sto_exponents(0) = 3.335883_dp
3787 4 : sep%sto_exponents(1) = 1.766141_dp
3788 4 : sep%gss = 5.015118_dp
3789 4 : sep%gsp = 13.932049_dp
3790 4 : sep%gpp = 10.495551_dp
3791 4 : sep%gp2 = 10.526198_dp
3792 4 : sep%hsp = 0.293760_dp
3793 : CASE (82)
3794 : ! Lead
3795 8 : sep%defined = .TRUE.
3796 8 : sep%uss = -35.038145_dp
3797 8 : sep%upp = -25.413401_dp
3798 8 : sep%beta(0) = -8.323792_dp
3799 8 : sep%beta(1) = -2.237891_dp
3800 8 : sep%sto_exponents(0) = 2.368901_dp
3801 8 : sep%sto_exponents(1) = 1.685246_dp
3802 8 : sep%gss = 5.254128_dp
3803 8 : sep%gsp = 7.061016_dp
3804 8 : sep%gpp = 6.818551_dp
3805 8 : sep%gp2 = 5.603019_dp
3806 8 : sep%hsp = 1.018819_dp
3807 8 : sep%a = -0.239463_dp
3808 8 : sep%b = 5.444338_dp
3809 8 : sep%c = 1.613682_dp
3810 : CASE (83)
3811 : ! Bismuth
3812 4 : sep%defined = .TRUE.
3813 4 : sep%uss = -42.409177_dp
3814 4 : sep%upp = -36.393746_dp
3815 4 : sep%beta(0) = -34.951578_dp
3816 4 : sep%beta(1) = -7.359060_dp
3817 4 : sep%sto_exponents(0) = 3.702377_dp
3818 4 : sep%sto_exponents(1) = 1.872327_dp
3819 4 : sep%gss = 5.851803_dp
3820 4 : sep%gsp = 6.790583_dp
3821 4 : sep%gpp = 8.389442_dp
3822 4 : sep%gp2 = 7.724219_dp
3823 1700 : sep%hsp = 0.295606_dp
3824 : CASE (84:nelem)
3825 : END SELECT
3826 : ! Finalize parameters for the element
3827 1700 : CALL valence_electrons(sep, extended_basis_set=.TRUE.)
3828 1700 : CALL calpar(z, sep)
3829 1700 : CALL convert_param_to_cp2k(sep)
3830 1700 : CALL init_pm6_pair_params()
3831 :
3832 183600 : sep%aab(0:nelem) = aab_pm6(z, 0:nelem)
3833 183600 : sep%xab(0:nelem) = xab_pm6(z, 0:nelem)
3834 : ! ! We seem to have also C-H as a special case
3835 : ! IF (z == 1) sep%aab(6)= sep%aab(6)/bohr
3836 : ! IF (z == 1) sep%aab(7)= sep%aab(7)/bohr
3837 : ! IF (z == 1) sep%aab(8)= sep%aab(8)/bohr
3838 : ! IF (z == 6) sep%aab(1)= sep%aab(1)/bohr
3839 : ! IF (z == 7) sep%aab(1)= sep%aab(1)/bohr
3840 : ! IF (z == 8) sep%aab(1)= sep%aab(1)/bohr
3841 :
3842 1700 : END SUBROUTINE pm6_default_parameter
3843 :
3844 : ! **************************************************************************************************
3845 : !> \brief Default parameter sets for semi empirical models: PM6-FM
3846 : !> \param sep ...
3847 : !> \param z ...
3848 : ! **************************************************************************************************
3849 0 : SUBROUTINE pm6fm_default_parameter(sep, z)
3850 : TYPE(semi_empirical_type), POINTER :: sep
3851 : INTEGER :: z
3852 :
3853 0 : sep%typ = do_method_pm6fm
3854 0 : sep%name = ptable(z)%name
3855 0 : sep%eheat = ptable(z)%heat_of_formation/kcalmol
3856 0 : sep%z = z
3857 :
3858 0 : SELECT CASE (z)
3859 : CASE DEFAULT
3860 0 : CPABORT("invalid atomic number")
3861 : CASE (0)
3862 0 : sep%defined = .TRUE.
3863 : CASE (1)
3864 : ! Hydrogen
3865 0 : sep%defined = .TRUE.
3866 0 : sep%uss = -10.709_dp
3867 0 : sep%beta(0) = -7.7084_dp
3868 0 : sep%sto_exponents(0) = 1.3361_dp
3869 0 : sep%gss = 15.701_dp
3870 0 : sep%a = 0.17697_dp
3871 0 : sep%b = 3.9826_dp
3872 0 : sep%c = 1.2050_dp
3873 : CASE (2)
3874 : ! Helium
3875 0 : sep%defined = .TRUE.
3876 0 : sep%uss = -31.770969_dp
3877 0 : sep%upp = -5.856352_dp
3878 0 : sep%beta(0) = -58.903774_dp
3879 0 : sep%beta(1) = -37.039974_dp
3880 0 : sep%sto_exponents(0) = 3.313204_dp
3881 0 : sep%sto_exponents(1) = 3.657133_dp
3882 0 : sep%gss = 9.445299_dp
3883 0 : sep%gsp = 11.201419_dp
3884 0 : sep%gpp = 9.214548_dp
3885 0 : sep%gp2 = 13.046115_dp
3886 0 : sep%hsp = 0.299954_dp
3887 : CASE (3)
3888 : ! Lithium
3889 0 : sep%defined = .TRUE.
3890 0 : sep%uss = -4.709912_dp
3891 0 : sep%upp = -2.722581_dp
3892 0 : sep%beta(0) = -2.283946_dp
3893 0 : sep%beta(1) = -7.535573_dp
3894 0 : sep%sto_exponents(0) = 0.981041_dp
3895 0 : sep%sto_exponents(1) = 2.953445_dp
3896 0 : sep%gss = 11.035907_dp
3897 0 : sep%gsp = 19.998647_dp
3898 0 : sep%gpp = 11.543650_dp
3899 0 : sep%gp2 = 9.059036_dp
3900 0 : sep%hsp = 1.641886_dp
3901 : CASE (4)
3902 : ! Beryllium
3903 0 : sep%defined = .TRUE.
3904 0 : sep%uss = -16.360315_dp
3905 0 : sep%upp = -16.339216_dp
3906 0 : sep%beta(0) = -3.199549_dp
3907 0 : sep%beta(1) = -4.451920_dp
3908 0 : sep%sto_exponents(0) = 1.212539_dp
3909 0 : sep%sto_exponents(1) = 1.276487_dp
3910 0 : sep%gss = 7.552804_dp
3911 0 : sep%gsp = 10.203146_dp
3912 0 : sep%gpp = 12.862153_dp
3913 0 : sep%gp2 = 13.602858_dp
3914 0 : sep%hsp = 1.501452_dp
3915 0 : sep%a = 0.164180_dp
3916 0 : sep%b = 1.704828_dp
3917 0 : sep%c = 1.785591_dp
3918 : CASE (5)
3919 : ! Boron
3920 0 : sep%defined = .TRUE.
3921 0 : sep%uss = -25.967679_dp
3922 0 : sep%upp = -19.115864_dp
3923 0 : sep%beta(0) = -4.959706_dp
3924 0 : sep%beta(1) = -4.656753_dp
3925 0 : sep%sto_exponents(0) = 1.634174_dp
3926 0 : sep%sto_exponents(1) = 1.479195_dp
3927 0 : sep%gss = 8.179341_dp
3928 0 : sep%gsp = 7.294021_dp
3929 0 : sep%gpp = 7.829395_dp
3930 0 : sep%gp2 = 6.401072_dp
3931 0 : sep%hsp = 1.252845_dp
3932 : CASE (6)
3933 : ! Carbon
3934 0 : sep%defined = .TRUE.
3935 0 : sep%uss = -51.089653_dp
3936 0 : sep%upp = -39.937920_dp
3937 0 : sep%beta(0) = -15.385236_dp
3938 0 : sep%beta(1) = -7.471929_dp
3939 0 : sep%sto_exponents(0) = 2.047558_dp
3940 0 : sep%sto_exponents(1) = 1.702841_dp
3941 0 : sep%gss = 13.335519_dp
3942 0 : sep%gsp = 11.528134_dp
3943 0 : sep%gpp = 10.778326_dp
3944 0 : sep%gp2 = 9.486212_dp
3945 0 : sep%hsp = 0.717322_dp
3946 0 : sep%a = 0.046302_dp
3947 0 : sep%b = 2.100206_dp
3948 0 : sep%c = 1.333959_dp
3949 : CASE (7)
3950 : ! Nitrogen
3951 0 : sep%defined = .TRUE.
3952 0 : sep%uss = -57.784823_dp
3953 0 : sep%upp = -49.893036_dp
3954 0 : sep%beta(0) = -17.979377_dp
3955 0 : sep%beta(1) = -15.055017_dp
3956 0 : sep%sto_exponents(0) = 2.380406_dp
3957 0 : sep%sto_exponents(1) = 1.999246_dp
3958 0 : sep%gss = 12.357026_dp
3959 0 : sep%gsp = 9.636190_dp
3960 0 : sep%gpp = 12.570756_dp
3961 0 : sep%gp2 = 10.576425_dp
3962 0 : sep%hsp = 2.871545_dp
3963 0 : sep%a = -0.001436_dp
3964 0 : sep%b = 0.495196_dp
3965 0 : sep%c = 1.704857_dp
3966 : CASE (8)
3967 : ! Oxygen
3968 0 : sep%defined = .TRUE.
3969 0 : sep%uss = -67.069_dp
3970 0 : sep%upp = -63.489_dp
3971 0 : sep%beta(0) = -52.252_dp
3972 0 : sep%beta(1) = -21.553_dp
3973 0 : sep%sto_exponents(0) = 4.5999_dp
3974 0 : sep%sto_exponents(1) = 1.8675_dp
3975 0 : sep%gss = 12.865_dp
3976 0 : sep%gsp = 9.5353_dp
3977 0 : sep%gpp = 12.516_dp
3978 0 : sep%gp2 = 11.052_dp
3979 0 : sep%hsp = 3.6867_dp
3980 0 : sep%a = 0.027321_dp
3981 0 : sep%b = 4.3324_dp
3982 0 : sep%c = 1.6071_dp
3983 : CASE (9)
3984 : ! Fluorine
3985 0 : sep%defined = .TRUE.
3986 0 : sep%uss = -140.225626_dp
3987 0 : sep%upp = -98.778044_dp
3988 0 : sep%beta(0) = -69.922593_dp
3989 0 : sep%beta(1) = -30.448165_dp
3990 0 : sep%sto_exponents(0) = 6.043849_dp
3991 0 : sep%sto_exponents(1) = 2.906722_dp
3992 0 : sep%gss = 12.446818_dp
3993 0 : sep%gsp = 18.496082_dp
3994 0 : sep%gpp = 8.417366_dp
3995 0 : sep%gp2 = 12.179816_dp
3996 0 : sep%hsp = 2.604382_dp
3997 0 : sep%a = -0.010792_dp
3998 0 : sep%b = 6.004648_dp
3999 0 : sep%c = 1.847724_dp
4000 : CASE (10)
4001 : ! Neon
4002 0 : sep%defined = .TRUE.
4003 0 : sep%uss = -2.978729_dp
4004 0 : sep%upp = -85.441118_dp
4005 0 : sep%beta(0) = -69.793475_dp
4006 0 : sep%beta(1) = -33.261962_dp
4007 0 : sep%sto_exponents(0) = 6.000148_dp
4008 0 : sep%sto_exponents(1) = 3.834528_dp
4009 0 : sep%gss = 19.999574_dp
4010 0 : sep%gsp = 16.896951_dp
4011 0 : sep%gpp = 8.963560_dp
4012 0 : sep%gp2 = 16.027799_dp
4013 0 : sep%hsp = 1.779280_dp
4014 : CASE (11)
4015 : ! Sodium
4016 0 : sep%defined = .TRUE.
4017 0 : sep%uss = -4.537153_dp
4018 0 : sep%upp = -2.433015_dp
4019 0 : sep%beta(0) = 0.244853_dp
4020 0 : sep%beta(1) = 0.491998_dp
4021 0 : sep%sto_exponents(0) = 0.686327_dp
4022 0 : sep%sto_exponents(1) = 0.950068_dp
4023 0 : sep%gss = 4.059972_dp
4024 0 : sep%gsp = 7.061183_dp
4025 0 : sep%gpp = 9.283540_dp
4026 0 : sep%gp2 = 17.034978_dp
4027 0 : sep%hsp = 0.640715_dp
4028 0 : sep%a = -1.026036_dp
4029 0 : sep%b = 2.014506_dp
4030 0 : sep%c = 1.271202_dp
4031 : CASE (12)
4032 : ! Magnesium
4033 0 : sep%defined = .TRUE.
4034 0 : sep%uss = -14.574226_dp
4035 0 : sep%upp = -7.583850_dp
4036 0 : sep%beta(0) = -9.604932_dp
4037 0 : sep%beta(1) = 3.416908_dp
4038 0 : sep%sto_exponents(0) = 1.310830_dp
4039 0 : sep%sto_exponents(1) = 1.388897_dp
4040 0 : sep%gss = 7.115328_dp
4041 0 : sep%gsp = 3.253024_dp
4042 0 : sep%gpp = 4.737311_dp
4043 0 : sep%gp2 = 8.428485_dp
4044 0 : sep%hsp = 0.877379_dp
4045 : CASE (13)
4046 : ! Aluminium
4047 0 : sep%defined = .TRUE.
4048 0 : sep%uss = -24.546778_dp
4049 0 : sep%upp = -20.104434_dp
4050 0 : sep%udd = 8.004394_dp
4051 0 : sep%beta(0) = -18.375229_dp
4052 0 : sep%beta(1) = -9.382700_dp
4053 0 : sep%beta(2) = -20.840474_dp
4054 0 : sep%sto_exponents(0) = 2.364264_dp
4055 0 : sep%sto_exponents(1) = 1.749102_dp
4056 0 : sep%sto_exponents(2) = 1.269384_dp
4057 0 : sep%zn(0) = 4.742341_dp
4058 0 : sep%zn(1) = 4.669626_dp
4059 0 : sep%zn(2) = 7.131138_dp
4060 0 : sep%gss = 6.652155_dp
4061 0 : sep%gsp = 7.459435_dp
4062 0 : sep%gpp = 7.668857_dp
4063 0 : sep%gp2 = 6.673299_dp
4064 0 : sep%hsp = 0.435060_dp
4065 0 : sep%a = 1.002222_dp
4066 0 : sep%b = 1.517400_dp
4067 0 : sep%c = 0.659101_dp
4068 : CASE (14)
4069 : ! Silicon
4070 0 : sep%defined = .TRUE.
4071 0 : sep%uss = -27.358058_dp
4072 0 : sep%upp = -20.490578_dp
4073 0 : sep%udd = -22.751900_dp
4074 0 : sep%beta(0) = -8.686909_dp
4075 0 : sep%beta(1) = -1.856482_dp
4076 0 : sep%beta(2) = -6.360627_dp
4077 0 : sep%sto_exponents(0) = 1.752741_dp
4078 0 : sep%sto_exponents(1) = 1.198413_dp
4079 0 : sep%sto_exponents(2) = 2.128593_dp
4080 0 : sep%zn(0) = 8.388111_dp
4081 0 : sep%zn(1) = 1.843048_dp
4082 0 : sep%zn(2) = 0.708600_dp
4083 0 : sep%gss = 5.194805_dp
4084 0 : sep%gsp = 5.090534_dp
4085 0 : sep%gpp = 5.185150_dp
4086 0 : sep%gp2 = 4.769775_dp
4087 0 : sep%hsp = 1.425012_dp
4088 0 : sep%a = 0.208571_dp
4089 0 : sep%b = 6.000483_dp
4090 0 : sep%c = 1.185245_dp
4091 : CASE (15)
4092 : ! Phosphorus
4093 0 : sep%defined = .TRUE.
4094 0 : sep%uss = -48.729905_dp
4095 0 : sep%upp = -40.354689_dp
4096 0 : sep%udd = -7.349246_dp
4097 0 : sep%beta(0) = -14.583780_dp
4098 0 : sep%beta(1) = -11.744725_dp
4099 0 : sep%beta(2) = -20.099893_dp
4100 0 : sep%sto_exponents(0) = 2.158033_dp
4101 0 : sep%sto_exponents(1) = 1.805343_dp
4102 0 : sep%sto_exponents(2) = 1.230358_dp
4103 0 : sep%zn(0) = 6.042706_dp
4104 0 : sep%zn(1) = 2.376473_dp
4105 0 : sep%zn(2) = 7.147750_dp
4106 0 : sep%gss = 8.758856_dp
4107 0 : sep%gsp = 8.483679_dp
4108 0 : sep%gpp = 8.662754_dp
4109 0 : sep%gp2 = 7.734264_dp
4110 0 : sep%hsp = 0.871681_dp
4111 0 : sep%a = -0.034320_dp
4112 0 : sep%b = 6.001394_dp
4113 0 : sep%c = 2.296737_dp
4114 : CASE (16)
4115 : ! Sulfur
4116 0 : sep%defined = .TRUE.
4117 0 : sep%uss = -47.530706_dp
4118 0 : sep%upp = -39.191045_dp
4119 0 : sep%udd = -46.306944_dp
4120 0 : sep%beta(0) = -13.827440_dp
4121 0 : sep%beta(1) = -7.664613_dp
4122 0 : sep%beta(2) = -9.986172_dp
4123 0 : sep%sto_exponents(0) = 2.192844_dp
4124 0 : sep%sto_exponents(1) = 1.841078_dp
4125 0 : sep%sto_exponents(2) = 3.109401_dp
4126 0 : sep%zn(0) = 0.479722_dp
4127 0 : sep%zn(1) = 1.015507_dp
4128 0 : sep%zn(2) = 4.317470_dp
4129 0 : sep%gss = 9.170350_dp
4130 0 : sep%gsp = 5.944296_dp
4131 0 : sep%gpp = 8.165473_dp
4132 0 : sep%gp2 = 7.301878_dp
4133 0 : sep%hsp = 5.005404_dp
4134 0 : sep%a = -0.036928_dp
4135 0 : sep%b = 1.795067_dp
4136 0 : sep%c = 2.082618_dp
4137 : CASE (17)
4138 : ! Chlorine
4139 0 : sep%defined = .TRUE.
4140 0 : sep%uss = -61.389930_dp
4141 0 : sep%upp = -54.482801_dp
4142 0 : sep%udd = -38.258155_dp
4143 0 : sep%beta(0) = -2.367988_dp
4144 0 : sep%beta(1) = -13.802139_dp
4145 0 : sep%beta(2) = -4.037751_dp
4146 0 : sep%sto_exponents(0) = 2.637050_dp
4147 0 : sep%sto_exponents(1) = 2.118146_dp
4148 0 : sep%sto_exponents(2) = 1.324033_dp
4149 0 : sep%zn(0) = 0.956297_dp
4150 0 : sep%zn(1) = 2.464067_dp
4151 0 : sep%zn(2) = 6.410325_dp
4152 0 : sep%gss = 11.142654_dp
4153 0 : sep%gsp = 7.487881_dp
4154 0 : sep%gpp = 9.551886_dp
4155 0 : sep%gp2 = 8.128436_dp
4156 0 : sep%hsp = 5.004267_dp
4157 0 : sep%a = -0.013213_dp
4158 0 : sep%b = 3.687022_dp
4159 0 : sep%c = 2.544635_dp
4160 : CASE (18)
4161 : ! Argon
4162 0 : sep%defined = .TRUE.
4163 0 : sep%uss = -7.797931_dp
4164 0 : sep%upp = -83.211487_dp
4165 0 : sep%beta(0) = -8.839842_dp
4166 0 : sep%beta(1) = -28.427303_dp
4167 0 : sep%sto_exponents(0) = 6.000272_dp
4168 0 : sep%sto_exponents(1) = 5.949170_dp
4169 0 : sep%gss = 17.858776_dp
4170 0 : sep%gsp = 4.168451_dp
4171 0 : sep%gpp = 11.852500_dp
4172 0 : sep%gp2 = 15.669543_dp
4173 0 : sep%hsp = 4.574549_dp
4174 : CASE (19)
4175 : ! Potassium
4176 0 : sep%defined = .TRUE.
4177 0 : sep%uss = -3.801108_dp
4178 0 : sep%upp = -3.339656_dp
4179 0 : sep%beta(0) = -8.755195_dp
4180 0 : sep%beta(1) = -1.788061_dp
4181 0 : sep%sto_exponents(0) = 6.000478_dp
4182 0 : sep%sto_exponents(1) = 1.127503_dp
4183 0 : sep%gss = 3.369251_dp
4184 0 : sep%gsp = 6.129351_dp
4185 0 : sep%gpp = 0.999505_dp
4186 0 : sep%gp2 = 18.999148_dp
4187 0 : sep%hsp = 0.300325_dp
4188 0 : sep%a = 0.157519_dp
4189 0 : sep%b = 6.000566_dp
4190 0 : sep%c = 2.047539_dp
4191 : CASE (20)
4192 : ! Calcium
4193 0 : sep%defined = .TRUE.
4194 0 : sep%uss = -10.770058_dp
4195 0 : sep%upp = -9.754177_dp
4196 0 : sep%beta(0) = -4.343881_dp
4197 0 : sep%beta(1) = -1.296612_dp
4198 0 : sep%sto_exponents(0) = 1.528258_dp
4199 0 : sep%sto_exponents(1) = 2.060094_dp
4200 0 : sep%gss = 5.725773_dp
4201 0 : sep%gsp = 4.781065_dp
4202 0 : sep%gpp = 7.172103_dp
4203 0 : sep%gp2 = 7.431876_dp
4204 0 : sep%hsp = 1.240572_dp
4205 0 : sep%a = -0.025275_dp
4206 0 : sep%b = 0.500017_dp
4207 0 : sep%c = 2.329051_dp
4208 : CASE (21)
4209 : ! Scandium
4210 0 : sep%defined = .TRUE.
4211 0 : sep%uss = -15.544461_dp
4212 0 : sep%upp = -18.646295_dp
4213 0 : sep%udd = -16.069444_dp
4214 0 : sep%beta(0) = -8.620944_dp
4215 0 : sep%beta(1) = 3.075948_dp
4216 0 : sep%beta(2) = -9.768661_dp
4217 0 : sep%sto_exponents(0) = 1.402469_dp
4218 0 : sep%sto_exponents(1) = 1.345196_dp
4219 0 : sep%sto_exponents(2) = 1.859012_dp
4220 0 : sep%zn(0) = 0.848418_dp
4221 0 : sep%zn(1) = 2.451729_dp
4222 0 : sep%zn(2) = 0.789372_dp
4223 0 : sep%gss = 4.638215_dp
4224 0 : sep%gsp = 5.739164_dp
4225 0 : sep%gpp = 14.604872_dp
4226 0 : sep%gp2 = 12.802595_dp
4227 0 : sep%hsp = 0.193835_dp
4228 0 : sep%rho = 3.173734_dp
4229 0 : sep%f0sd = 4.798313_dp
4230 0 : sep%g2sd = 5.380136_dp
4231 : CASE (22)
4232 : ! Titanium
4233 0 : sep%defined = .TRUE.
4234 0 : sep%uss = -25.507973_dp
4235 0 : sep%upp = -17.260909_dp
4236 0 : sep%udd = -23.809486_dp
4237 0 : sep%beta(0) = 3.389142_dp
4238 0 : sep%beta(1) = -3.355350_dp
4239 0 : sep%beta(2) = -1.842829_dp
4240 0 : sep%sto_exponents(0) = 5.324777_dp
4241 0 : sep%sto_exponents(1) = 1.164068_dp
4242 0 : sep%sto_exponents(2) = 1.418280_dp
4243 0 : sep%zn(0) = 1.045904_dp
4244 0 : sep%zn(1) = 1.076844_dp
4245 0 : sep%zn(2) = 0.717945_dp
4246 0 : sep%gss = 5.717851_dp
4247 0 : sep%gsp = 5.800015_dp
4248 0 : sep%gpp = 6.414726_dp
4249 0 : sep%gp2 = 5.623133_dp
4250 0 : sep%hsp = 1.403732_dp
4251 0 : sep%f0sd = 6.560562_dp
4252 0 : sep%g2sd = 3.396235_dp
4253 : CASE (23)
4254 : ! Vanadium
4255 0 : sep%defined = .TRUE.
4256 0 : sep%uss = -32.162276_dp
4257 0 : sep%upp = -21.572501_dp
4258 0 : sep%udd = -34.506245_dp
4259 0 : sep%beta(0) = -1.211330_dp
4260 0 : sep%beta(1) = 0.740746_dp
4261 0 : sep%beta(2) = 3.153669_dp
4262 0 : sep%sto_exponents(0) = 1.974330_dp
4263 0 : sep%sto_exponents(1) = 1.063106_dp
4264 0 : sep%sto_exponents(2) = 1.394806_dp
4265 0 : sep%zn(0) = 1.094426_dp
4266 0 : sep%zn(1) = 0.755378_dp
4267 0 : sep%zn(2) = 1.099367_dp
4268 0 : sep%gss = 5.983116_dp
4269 0 : sep%gsp = 4.736769_dp
4270 0 : sep%gpp = 4.499763_dp
4271 0 : sep%gp2 = 3.944481_dp
4272 0 : sep%hsp = 0.901105_dp
4273 0 : sep%f0sd = 6.810021_dp
4274 0 : sep%g2sd = 1.831407_dp
4275 : CASE (24)
4276 : ! Chromium
4277 0 : sep%defined = .TRUE.
4278 0 : sep%uss = -34.864339_dp
4279 0 : sep%upp = -26.978615_dp
4280 0 : sep%udd = -54.431036_dp
4281 0 : sep%beta(0) = -5.122615_dp
4282 0 : sep%beta(1) = 3.926711_dp
4283 0 : sep%beta(2) = -4.230550_dp
4284 0 : sep%sto_exponents(0) = 3.283460_dp
4285 0 : sep%sto_exponents(1) = 1.029394_dp
4286 0 : sep%sto_exponents(2) = 1.623119_dp
4287 0 : sep%zn(0) = 1.619853_dp
4288 0 : sep%zn(1) = 0.848266_dp
4289 0 : sep%zn(2) = 1.405015_dp
4290 0 : sep%gss = 8.855572_dp
4291 0 : sep%gsp = 5.588631_dp
4292 0 : sep%gpp = 5.053094_dp
4293 0 : sep%gp2 = 4.429530_dp
4294 0 : sep%hsp = 0.648039_dp
4295 0 : sep%f0sd = 6.150136_dp
4296 0 : sep%g2sd = 2.000300_dp
4297 : CASE (25)
4298 : ! Manganese
4299 0 : sep%defined = .TRUE.
4300 0 : sep%uss = -51.460000_dp
4301 0 : sep%upp = -37.543990_dp
4302 0 : sep%udd = -47.655370_dp
4303 0 : sep%beta(0) = -4.185290_dp
4304 0 : sep%beta(1) = -3.479630_dp
4305 0 : sep%beta(2) = -13.473190_dp
4306 0 : sep%sto_exponents(0) = 2.131680_dp
4307 0 : sep%sto_exponents(1) = 1.525880_dp
4308 0 : sep%sto_exponents(2) = 2.607800_dp
4309 0 : sep%zn(0) = 1.132450_dp
4310 0 : sep%zn(1) = 1.390740_dp
4311 0 : sep%zn(2) = 0.962550_dp
4312 0 : sep%gss = 6.190990_dp
4313 0 : sep%gsp = 6.757427_dp
4314 0 : sep%gpp = 8.284594_dp
4315 0 : sep%gp2 = 7.262255_dp
4316 0 : sep%hsp = 1.520518_dp
4317 0 : sep%f0sd = 7.690920_dp
4318 0 : sep%g2sd = 1.105330_dp
4319 : CASE (26)
4320 : ! Iron
4321 0 : sep%defined = .TRUE.
4322 0 : sep%uss = -70.515047_dp
4323 0 : sep%upp = -62.963069_dp
4324 0 : sep%udd = -103.631790_dp
4325 0 : sep%beta(0) = 8.027621_dp
4326 0 : sep%beta(1) = -1.125760_dp
4327 0 : sep%beta(2) = -3.507531_dp
4328 0 : sep%sto_exponents(0) = 1.479150_dp
4329 0 : sep%sto_exponents(1) = 6.002246_dp
4330 0 : sep%sto_exponents(2) = 1.080747_dp
4331 0 : sep%zn(0) = 1.459152_dp
4332 0 : sep%zn(1) = 1.392614_dp
4333 0 : sep%zn(2) = 2.161909_dp
4334 0 : sep%gss = 7.977036_dp
4335 0 : sep%gsp = 7.786867_dp
4336 0 : sep%gpp = 8.295758_dp
4337 0 : sep%gp2 = 7.272041_dp
4338 0 : sep%hsp = 1.880189_dp
4339 0 : sep%rho = 1.272092_dp
4340 0 : sep%f0sd = 9.300165_dp
4341 0 : sep%g2sd = 1.601345_dp
4342 : CASE (27)
4343 : ! Cobalt
4344 0 : sep%defined = .TRUE.
4345 0 : sep%uss = -21.039413_dp
4346 0 : sep%upp = 10.000000_dp
4347 0 : sep%udd = -28.068971_dp
4348 0 : sep%beta(0) = -8.992062_dp
4349 0 : sep%beta(1) = -0.100000_dp
4350 0 : sep%beta(2) = -2.481509_dp
4351 0 : sep%sto_exponents(0) = 1.166613_dp
4352 0 : sep%sto_exponents(1) = 3.000000_dp
4353 0 : sep%sto_exponents(2) = 1.860218_dp
4354 0 : sep%zn(0) = 0.519518_dp
4355 0 : sep%zn(1) = 1.000000_dp
4356 0 : sep%zn(2) = 0.352115_dp
4357 0 : sep%gss = 2.840152_dp
4358 0 : sep%gsp = 3.425933_dp
4359 0 : sep%gpp = 5.956968_dp
4360 0 : sep%gp2 = 5.221864_dp
4361 0 : sep%hsp = 0.390087_dp
4362 0 : sep%f0sd = 1.446283_dp
4363 0 : sep%g2sd = 1.680225_dp
4364 : CASE (28)
4365 : ! Nickel
4366 0 : sep%defined = .TRUE.
4367 0 : sep%uss = -47.620247_dp
4368 0 : sep%upp = -32.878408_dp
4369 0 : sep%udd = -93.026395_dp
4370 0 : sep%beta(0) = -9.151521_dp
4371 0 : sep%beta(1) = -8.086696_dp
4372 0 : sep%beta(2) = -8.655910_dp
4373 0 : sep%sto_exponents(0) = 1.591828_dp
4374 0 : sep%sto_exponents(1) = 2.304739_dp
4375 0 : sep%sto_exponents(2) = 2.514761_dp
4376 0 : sep%zn(0) = 0.746470_dp
4377 0 : sep%zn(1) = 0.753327_dp
4378 0 : sep%zn(2) = 1.461345_dp
4379 0 : sep%gss = 4.080876_dp
4380 0 : sep%gsp = 4.099452_dp
4381 0 : sep%gpp = 4.487545_dp
4382 0 : sep%gp2 = 3.933771_dp
4383 0 : sep%hsp = 0.993498_dp
4384 0 : sep%rho = 1.586979_dp
4385 0 : sep%f0sd = 4.651664_dp
4386 0 : sep%g2sd = 1.880502_dp
4387 : CASE (29)
4388 : ! Copper
4389 0 : sep%defined = .TRUE.
4390 0 : sep%uss = -97.002205_dp
4391 0 : sep%upp = -1.000000_dp
4392 0 : sep%udd = -110.442592_dp
4393 0 : sep%beta(0) = -9.369508_dp
4394 0 : sep%beta(1) = -0.100000_dp
4395 0 : sep%beta(2) = -16.982092_dp
4396 0 : sep%sto_exponents(0) = 1.669096_dp
4397 0 : sep%sto_exponents(1) = 3.000000_dp
4398 0 : sep%sto_exponents(2) = 2.734990_dp
4399 0 : sep%zn(0) = 1.899598_dp
4400 0 : sep%zn(1) = 3.000000_dp
4401 0 : sep%zn(2) = 1.484317_dp
4402 0 : sep%gss = 10.384910_dp
4403 0 : sep%gsp = 12.145361_dp
4404 0 : sep%gpp = 17.870905_dp
4405 0 : sep%gp2 = 15.665592_dp
4406 0 : sep%hsp = 2.037394_dp
4407 0 : sep%f0sd = 9.848807_dp
4408 0 : sep%g2sd = 9.847577_dp
4409 : CASE (30)
4410 : ! Zinc
4411 0 : sep%defined = .TRUE.
4412 0 : sep%uss = -18.040862_dp
4413 0 : sep%upp = -7.834895_dp
4414 0 : sep%beta(0) = -13.276583_dp
4415 0 : sep%beta(1) = 1.479642_dp
4416 0 : sep%sto_exponents(0) = 1.512875_dp
4417 0 : sep%sto_exponents(1) = 1.789482_dp
4418 0 : sep%gss = 8.707424_dp
4419 0 : sep%gsp = 3.436116_dp
4420 0 : sep%gpp = 20.000041_dp
4421 0 : sep%gp2 = 6.782785_dp
4422 0 : sep%hsp = 0.662036_dp
4423 : CASE (31)
4424 : ! Gallium
4425 0 : sep%defined = .TRUE.
4426 0 : sep%uss = -30.600226_dp
4427 0 : sep%upp = -21.032425_dp
4428 0 : sep%beta(0) = -10.808320_dp
4429 0 : sep%beta(1) = -4.185500_dp
4430 0 : sep%sto_exponents(0) = 2.339067_dp
4431 0 : sep%sto_exponents(1) = 1.729592_dp
4432 0 : sep%gss = 10.354885_dp
4433 0 : sep%gsp = 7.993674_dp
4434 0 : sep%gpp = 6.090184_dp
4435 0 : sep%gp2 = 6.299226_dp
4436 0 : sep%hsp = 1.295974_dp
4437 : CASE (32)
4438 : ! Germanium
4439 0 : sep%defined = .TRUE.
4440 0 : sep%uss = -32.747338_dp
4441 0 : sep%upp = -24.709016_dp
4442 0 : sep%beta(0) = -14.854297_dp
4443 0 : sep%beta(1) = -2.591260_dp
4444 0 : sep%sto_exponents(0) = 2.546073_dp
4445 0 : sep%sto_exponents(1) = 1.709130_dp
4446 0 : sep%gss = 7.518301_dp
4447 0 : sep%gsp = 6.594443_dp
4448 0 : sep%gpp = 6.066801_dp
4449 0 : sep%gp2 = 5.305947_dp
4450 0 : sep%hsp = 0.290742_dp
4451 : CASE (33)
4452 : ! Arsenic
4453 0 : sep%defined = .TRUE.
4454 0 : sep%uss = -37.956965_dp
4455 0 : sep%upp = -38.453701_dp
4456 0 : sep%udd = -30.282658_dp
4457 0 : sep%beta(0) = -11.963725_dp
4458 0 : sep%beta(1) = -7.340073_dp
4459 0 : sep%beta(2) = 3.753005_dp
4460 0 : sep%sto_exponents(0) = 2.926171_dp
4461 0 : sep%sto_exponents(1) = 1.765191_dp
4462 0 : sep%sto_exponents(2) = 1.392142_dp
4463 0 : sep%zn(0) = 2.006543_dp
4464 0 : sep%zn(1) = 3.316832_dp
4465 0 : sep%zn(2) = 4.653440_dp
4466 0 : sep%gss = 6.665030_dp
4467 0 : sep%gsp = 6.213867_dp
4468 0 : sep%gpp = 9.310836_dp
4469 0 : sep%gp2 = 8.712542_dp
4470 0 : sep%hsp = 0.280662_dp
4471 : CASE (34)
4472 : ! Selenium
4473 0 : sep%defined = .TRUE.
4474 0 : sep%uss = -32.671088_dp
4475 0 : sep%upp = -32.522220_dp
4476 0 : sep%beta(0) = 2.636001_dp
4477 0 : sep%beta(1) = -9.557700_dp
4478 0 : sep%sto_exponents(0) = 2.512366_dp
4479 0 : sep%sto_exponents(1) = 2.007576_dp
4480 0 : sep%gss = 5.522356_dp
4481 0 : sep%gsp = 2.907562_dp
4482 0 : sep%gpp = 8.042391_dp
4483 0 : sep%gp2 = 6.735106_dp
4484 0 : sep%hsp = 3.095789_dp
4485 : CASE (35)
4486 : ! Bromine
4487 0 : sep%defined = .TRUE.
4488 0 : sep%uss = -45.834364_dp
4489 0 : sep%upp = -50.293675_dp
4490 0 : sep%udd = 7.086738_dp
4491 0 : sep%beta(0) = -32.131665_dp
4492 0 : sep%beta(1) = -9.514484_dp
4493 0 : sep%beta(2) = -9.839124_dp
4494 0 : sep%sto_exponents(0) = 4.670684_dp
4495 0 : sep%sto_exponents(1) = 2.035626_dp
4496 0 : sep%sto_exponents(2) = 1.521031_dp
4497 0 : sep%zn(0) = 3.094777_dp
4498 0 : sep%zn(1) = 3.065764_dp
4499 0 : sep%zn(2) = 2.820003_dp
4500 0 : sep%gss = 7.616791_dp
4501 0 : sep%gsp = 5.010425_dp
4502 0 : sep%gpp = 9.649216_dp
4503 0 : sep%gp2 = 8.343792_dp
4504 0 : sep%hsp = 4.996553_dp
4505 0 : sep%a = -0.004996_dp
4506 0 : sep%b = 6.001292_dp
4507 0 : sep%c = 2.895153_dp
4508 : CASE (36)
4509 : ! Krypton
4510 0 : sep%defined = .TRUE.
4511 0 : sep%uss = 8.535384_dp
4512 0 : sep%upp = -80.484321_dp
4513 0 : sep%beta(0) = -2.727088_dp
4514 0 : sep%beta(1) = -16.142951_dp
4515 0 : sep%sto_exponents(0) = 1.312248_dp
4516 0 : sep%sto_exponents(1) = 4.491371_dp
4517 0 : sep%gss = 19.999857_dp
4518 0 : sep%gsp = 1.175304_dp
4519 0 : sep%gpp = 9.174784_dp
4520 0 : sep%gp2 = 14.926948_dp
4521 0 : sep%hsp = 0.299867_dp
4522 : CASE (37)
4523 : ! Rubidium
4524 0 : sep%defined = .TRUE.
4525 0 : sep%uss = -3.636505_dp
4526 0 : sep%upp = -2.500671_dp
4527 0 : sep%beta(0) = 9.998744_dp
4528 0 : sep%beta(1) = 1.343004_dp
4529 0 : sep%sto_exponents(0) = 5.510145_dp
4530 0 : sep%sto_exponents(1) = 1.335170_dp
4531 0 : sep%gss = 6.680824_dp
4532 0 : sep%gsp = 20.001098_dp
4533 0 : sep%gpp = 5.068874_dp
4534 0 : sep%gp2 = 2.747860_dp
4535 0 : sep%hsp = 3.602834_dp
4536 : CASE (38)
4537 : ! Strontium
4538 0 : sep%defined = .TRUE.
4539 0 : sep%uss = -10.427671_dp
4540 0 : sep%upp = -9.943751_dp
4541 0 : sep%beta(0) = -6.253108_dp
4542 0 : sep%beta(1) = -9.844498_dp
4543 0 : sep%sto_exponents(0) = 2.197303_dp
4544 0 : sep%sto_exponents(1) = 1.730137_dp
4545 0 : sep%gss = 4.603664_dp
4546 0 : sep%gsp = 5.716069_dp
4547 0 : sep%gpp = 7.334620_dp
4548 0 : sep%gp2 = 7.443088_dp
4549 0 : sep%hsp = 0.831527_dp
4550 0 : sep%a = -0.012948_dp
4551 0 : sep%b = 6.000126_dp
4552 0 : sep%c = 3.011964_dp
4553 : CASE (39)
4554 : ! Yttrium
4555 0 : sep%defined = .TRUE.
4556 0 : sep%uss = -14.247809_dp
4557 0 : sep%upp = -14.817140_dp
4558 0 : sep%udd = -16.394302_dp
4559 0 : sep%beta(0) = 0.343336_dp
4560 0 : sep%beta(1) = -3.180807_dp
4561 0 : sep%beta(2) = -4.508957_dp
4562 0 : sep%sto_exponents(0) = 0.593368_dp
4563 0 : sep%sto_exponents(1) = 1.490422_dp
4564 0 : sep%sto_exponents(2) = 1.650893_dp
4565 0 : sep%zn(0) = 0.902611_dp
4566 0 : sep%zn(1) = 1.484400_dp
4567 0 : sep%zn(2) = 1.384238_dp
4568 0 : sep%gss = 4.046733_dp
4569 0 : sep%gsp = 4.726277_dp
4570 0 : sep%gpp = 7.278752_dp
4571 0 : sep%gp2 = 6.343281_dp
4572 0 : sep%hsp = 0.679228_dp
4573 0 : sep%rho = 2.773703_dp
4574 0 : sep%f0sd = 4.972716_dp
4575 0 : sep%g2sd = 5.016364_dp
4576 : CASE (40)
4577 : ! Zirconium
4578 0 : sep%defined = .TRUE.
4579 0 : sep%uss = -20.008884_dp
4580 0 : sep%upp = -14.559692_dp
4581 0 : sep%udd = -21.302657_dp
4582 0 : sep%beta(0) = 9.551952_dp
4583 0 : sep%beta(1) = -4.551915_dp
4584 0 : sep%beta(2) = -3.213274_dp
4585 0 : sep%sto_exponents(0) = 1.692590_dp
4586 0 : sep%sto_exponents(1) = 1.694916_dp
4587 0 : sep%sto_exponents(2) = 1.567392_dp
4588 0 : sep%zn(0) = 1.189109_dp
4589 0 : sep%zn(1) = 0.809092_dp
4590 0 : sep%zn(2) = 1.190249_dp
4591 0 : sep%gss = 5.331208_dp
4592 0 : sep%gsp = 4.150579_dp
4593 0 : sep%gpp = 3.967381_dp
4594 0 : sep%gp2 = 3.457490_dp
4595 0 : sep%hsp = 0.743676_dp
4596 0 : sep%f0sd = 5.010704_dp
4597 0 : sep%g2sd = 2.943652_dp
4598 : CASE (41)
4599 : ! Niobium
4600 0 : sep%defined = .TRUE.
4601 0 : sep%uss = -31.269298_dp
4602 0 : sep%upp = -20.151277_dp
4603 0 : sep%udd = -35.893116_dp
4604 0 : sep%beta(0) = -12.045244_dp
4605 0 : sep%beta(1) = 1.465762_dp
4606 0 : sep%beta(2) = -5.920160_dp
4607 0 : sep%sto_exponents(0) = 2.355562_dp
4608 0 : sep%sto_exponents(1) = 1.386907_dp
4609 0 : sep%sto_exponents(2) = 1.977324_dp
4610 0 : sep%zn(0) = 1.490754_dp
4611 0 : sep%zn(1) = 0.892760_dp
4612 0 : sep%zn(2) = 1.443837_dp
4613 0 : sep%gss = 6.683592_dp
4614 0 : sep%gsp = 4.685339_dp
4615 0 : sep%gpp = 4.377647_dp
4616 0 : sep%gp2 = 3.815028_dp
4617 0 : sep%hsp = 0.650679_dp
4618 0 : sep%f0sd = 6.550674_dp
4619 0 : sep%g2sd = 1.065577_dp
4620 : CASE (42)
4621 : ! Molybdenum
4622 0 : sep%defined = .TRUE.
4623 0 : sep%uss = -53.467728_dp
4624 0 : sep%upp = -35.291951_dp
4625 0 : sep%udd = -55.836977_dp
4626 0 : sep%beta(0) = -0.189344_dp
4627 0 : sep%beta(1) = 7.017762_dp
4628 0 : sep%beta(2) = -10.941126_dp
4629 0 : sep%sto_exponents(0) = 1.060429_dp
4630 0 : sep%sto_exponents(1) = 1.350412_dp
4631 0 : sep%sto_exponents(2) = 1.827152_dp
4632 0 : sep%zn(0) = 1.912995_dp
4633 0 : sep%zn(1) = 1.355055_dp
4634 0 : sep%zn(2) = 1.876231_dp
4635 0 : sep%gss = 8.576652_dp
4636 0 : sep%gsp = 6.888293_dp
4637 0 : sep%gpp = 6.644509_dp
4638 0 : sep%gp2 = 5.790552_dp
4639 0 : sep%hsp = 1.317368_dp
4640 0 : sep%f0sd = 10.000608_dp
4641 0 : sep%g2sd = 1.216752_dp
4642 : CASE (43)
4643 : ! Technetium
4644 0 : sep%defined = .TRUE.
4645 0 : sep%uss = -41.850292_dp
4646 0 : sep%upp = -34.910293_dp
4647 0 : sep%udd = -45.530412_dp
4648 0 : sep%beta(0) = -2.791024_dp
4649 0 : sep%beta(1) = -8.086697_dp
4650 0 : sep%beta(2) = -5.724335_dp
4651 0 : sep%sto_exponents(0) = 1.956245_dp
4652 0 : sep%sto_exponents(1) = 6.006299_dp
4653 0 : sep%sto_exponents(2) = 1.767360_dp
4654 0 : sep%zn(0) = 1.411033_dp
4655 0 : sep%zn(1) = 1.141313_dp
4656 0 : sep%zn(2) = 1.159312_dp
4657 0 : sep%gss = 6.326174_dp
4658 0 : sep%gsp = 5.587138_dp
4659 0 : sep%gpp = 5.596426_dp
4660 0 : sep%gp2 = 4.877169_dp
4661 0 : sep%hsp = 1.258989_dp
4662 0 : sep%f0sd = 5.434886_dp
4663 0 : sep%g2sd = 1.106875_dp
4664 : CASE (44)
4665 : ! Ruthenium
4666 0 : sep%defined = .TRUE.
4667 0 : sep%uss = -44.901521_dp
4668 0 : sep%upp = -41.424409_dp
4669 0 : sep%udd = -37.934514_dp
4670 0 : sep%beta(0) = -12.859508_dp
4671 0 : sep%beta(1) = -8.475518_dp
4672 0 : sep%beta(2) = -3.830797_dp
4673 0 : sep%sto_exponents(0) = 1.459195_dp
4674 0 : sep%sto_exponents(1) = 5.537201_dp
4675 0 : sep%sto_exponents(2) = 2.093164_dp
4676 0 : sep%zn(0) = 0.984449_dp
4677 0 : sep%zn(1) = 4.586613_dp
4678 0 : sep%zn(2) = 0.765332_dp
4679 0 : sep%gss = 4.413643_dp
4680 0 : sep%gsp = 5.356996_dp
4681 0 : sep%gpp = 22.490448_dp
4682 0 : sep%gp2 = 19.599957_dp
4683 0 : sep%hsp = 0.008058_dp
4684 0 : sep%f0sd = 5.917404_dp
4685 0 : sep%g2sd = 5.859738_dp
4686 : CASE (45)
4687 : ! Rhodium
4688 0 : sep%defined = .TRUE.
4689 0 : sep%uss = -20.513756_dp
4690 0 : sep%upp = -40.045431_dp
4691 0 : sep%udd = -35.818492_dp
4692 0 : sep%beta(0) = -8.222141_dp
4693 0 : sep%beta(1) = -15.556691_dp
4694 0 : sep%beta(2) = -13.396182_dp
4695 0 : sep%sto_exponents(0) = 1.324919_dp
4696 0 : sep%sto_exponents(1) = 4.306111_dp
4697 0 : sep%sto_exponents(2) = 2.901406_dp
4698 0 : sep%zn(0) = 0.809923_dp
4699 0 : sep%zn(1) = 6.898259_dp
4700 0 : sep%zn(2) = 0.643134_dp
4701 0 : sep%gss = 3.631179_dp
4702 0 : sep%gsp = 4.407820_dp
4703 0 : sep%gpp = 33.825599_dp
4704 0 : sep%gp2 = 29.478305_dp
4705 0 : sep%hsp = 0.000092_dp
4706 0 : sep%f0sd = 1.775497_dp
4707 0 : sep%g2sd = 1.851571_dp
4708 : CASE (46)
4709 : ! Palladium
4710 0 : sep%defined = .TRUE.
4711 0 : sep%uss = -76.140196_dp
4712 0 : sep%upp = -21.073362_dp
4713 0 : sep%udd = -85.325301_dp
4714 0 : sep%beta(0) = -8.038245_dp
4715 0 : sep%beta(1) = 0.740037_dp
4716 0 : sep%beta(2) = -2.394498_dp
4717 0 : sep%sto_exponents(0) = 1.658503_dp
4718 0 : sep%sto_exponents(1) = 1.156718_dp
4719 0 : sep%sto_exponents(2) = 2.219861_dp
4720 0 : sep%zn(0) = 1.794085_dp
4721 0 : sep%zn(1) = 6.158778_dp
4722 0 : sep%zn(2) = 1.630913_dp
4723 0 : sep%gss = 8.043535_dp
4724 0 : sep%gsp = 9.755042_dp
4725 0 : sep%gpp = 30.199556_dp
4726 0 : sep%gp2 = 26.318284_dp
4727 0 : sep%hsp = 0.086121_dp
4728 0 : sep%f0sd = 8.004447_dp
4729 0 : sep%g2sd = 2.613148_dp
4730 : CASE (47)
4731 : ! Silver
4732 0 : sep%defined = .TRUE.
4733 0 : sep%uss = -25.484137_dp
4734 0 : sep%upp = -36.116023_dp
4735 0 : sep%udd = -35.668272_dp
4736 0 : sep%beta(0) = -6.129623_dp
4737 0 : sep%beta(1) = 1.004115_dp
4738 0 : sep%beta(2) = -69.238347_dp
4739 0 : sep%sto_exponents(0) = 1.994004_dp
4740 0 : sep%sto_exponents(1) = 0.681817_dp
4741 0 : sep%sto_exponents(2) = 6.007328_dp
4742 0 : sep%zn(0) = 0.695514_dp
4743 0 : sep%zn(1) = 4.729949_dp
4744 0 : sep%zn(2) = 0.506522_dp
4745 0 : sep%gss = 3.118242_dp
4746 0 : sep%gsp = 3.785152_dp
4747 0 : sep%gpp = 23.193295_dp
4748 0 : sep%gp2 = 20.212474_dp
4749 0 : sep%hsp = 0.000432_dp
4750 0 : sep%f0sd = 1.938327_dp
4751 0 : sep%g2sd = 1.071901_dp
4752 : CASE (48)
4753 : ! Cadmium
4754 0 : sep%defined = .TRUE.
4755 0 : sep%uss = -14.645792_dp
4756 0 : sep%upp = -9.318664_dp
4757 0 : sep%beta(0) = -11.613183_dp
4758 0 : sep%beta(1) = 1.663168_dp
4759 0 : sep%sto_exponents(0) = 1.384108_dp
4760 0 : sep%sto_exponents(1) = 1.957413_dp
4761 0 : sep%gss = 6.677284_dp
4762 0 : sep%gsp = 5.953373_dp
4763 0 : sep%gpp = 18.729843_dp
4764 0 : sep%gp2 = 9.917452_dp
4765 0 : sep%hsp = 0.825192_dp
4766 : CASE (49)
4767 : ! Indium
4768 0 : sep%defined = .TRUE.
4769 0 : sep%uss = -28.339246_dp
4770 0 : sep%upp = -23.373875_dp
4771 0 : sep%beta(0) = -1.982376_dp
4772 0 : sep%beta(1) = -3.330294_dp
4773 0 : sep%sto_exponents(0) = 2.023087_dp
4774 0 : sep%sto_exponents(1) = 2.106618_dp
4775 0 : sep%gss = 9.906091_dp
4776 0 : sep%gsp = 10.520060_dp
4777 0 : sep%gpp = 4.826006_dp
4778 0 : sep%gp2 = 7.906563_dp
4779 0 : sep%hsp = 3.500299_dp
4780 : CASE (50)
4781 : ! Tin
4782 0 : sep%defined = .TRUE.
4783 0 : sep%uss = -29.888217_dp
4784 0 : sep%upp = -22.156954_dp
4785 0 : sep%beta(0) = -8.621087_dp
4786 0 : sep%beta(1) = -4.989752_dp
4787 0 : sep%sto_exponents(0) = 2.383941_dp
4788 0 : sep%sto_exponents(1) = 2.057908_dp
4789 0 : sep%gss = 8.269655_dp
4790 0 : sep%gsp = 5.013349_dp
4791 0 : sep%gpp = 6.584874_dp
4792 0 : sep%gp2 = 5.855159_dp
4793 0 : sep%hsp = 0.531212_dp
4794 0 : sep%a = -1.004587_dp
4795 0 : sep%b = 4.706252_dp
4796 0 : sep%c = 1.180218_dp
4797 : CASE (51)
4798 : ! Antimony
4799 0 : sep%defined = .TRUE.
4800 0 : sep%uss = -41.688879_dp
4801 0 : sep%upp = -39.541180_dp
4802 0 : sep%udd = -6.581663_dp
4803 0 : sep%beta(0) = -7.472322_dp
4804 0 : sep%beta(1) = -5.940750_dp
4805 0 : sep%beta(2) = -3.979108_dp
4806 0 : sep%sto_exponents(0) = 2.391178_dp
4807 0 : sep%sto_exponents(1) = 1.773006_dp
4808 0 : sep%sto_exponents(2) = 2.465590_dp
4809 0 : sep%zn(0) = 5.993591_dp
4810 0 : sep%zn(1) = 6.145086_dp
4811 0 : sep%zn(2) = 5.704031_dp
4812 0 : sep%gss = 10.588832_dp
4813 0 : sep%gsp = 7.310023_dp
4814 0 : sep%gpp = 9.281609_dp
4815 0 : sep%gp2 = 8.954081_dp
4816 0 : sep%hsp = 0.779112_dp
4817 : CASE (52)
4818 : ! Tellurium
4819 0 : sep%defined = .TRUE.
4820 0 : sep%uss = -114.733316_dp
4821 0 : sep%upp = -50.096389_dp
4822 0 : sep%beta(0) = -70.001062_dp
4823 0 : sep%beta(1) = -6.151642_dp
4824 0 : sep%sto_exponents(0) = 2.769862_dp
4825 0 : sep%sto_exponents(1) = 1.731319_dp
4826 0 : sep%gss = 7.030626_dp
4827 0 : sep%gsp = 12.601389_dp
4828 0 : sep%gpp = 7.883479_dp
4829 0 : sep%gp2 = 6.973163_dp
4830 0 : sep%hsp = 5.000826_dp
4831 : CASE (53)
4832 : ! Iodine
4833 0 : sep%defined = .TRUE.
4834 0 : sep%uss = -59.973232_dp
4835 0 : sep%upp = -56.459835_dp
4836 0 : sep%udd = -28.822603_dp
4837 0 : sep%beta(0) = -30.522481_dp
4838 0 : sep%beta(1) = -5.942120_dp
4839 0 : sep%beta(2) = -7.676107_dp
4840 0 : sep%sto_exponents(0) = 4.498653_dp
4841 0 : sep%sto_exponents(1) = 1.917072_dp
4842 0 : sep%sto_exponents(2) = 1.875175_dp
4843 0 : sep%zn(0) = 9.135244_dp
4844 0 : sep%zn(1) = 6.888191_dp
4845 0 : sep%zn(2) = 3.791523_dp
4846 0 : sep%gss = 7.234759_dp
4847 0 : sep%gsp = 9.154406_dp
4848 0 : sep%gpp = 9.877466_dp
4849 0 : sep%gp2 = 8.035916_dp
4850 0 : sep%hsp = 5.004215_dp
4851 0 : sep%a = -0.035519_dp
4852 0 : sep%b = 1.744389_dp
4853 0 : sep%c = 1.223844_dp
4854 : CASE (54)
4855 : ! Xenon
4856 0 : sep%defined = .TRUE.
4857 0 : sep%uss = -18.270227_dp
4858 0 : sep%upp = -167.163063_dp
4859 0 : sep%beta(0) = -3.980622_dp
4860 0 : sep%beta(1) = -38.822792_dp
4861 0 : sep%sto_exponents(0) = 2.759787_dp
4862 0 : sep%sto_exponents(1) = 1.977446_dp
4863 0 : sep%gss = 20.000252_dp
4864 0 : sep%gsp = 4.175902_dp
4865 0 : sep%gpp = 2.305787_dp
4866 0 : sep%gp2 = 4.063220_dp
4867 0 : sep%hsp = 4.418843_dp
4868 : CASE (55)
4869 : ! Cesium
4870 0 : sep%defined = .TRUE.
4871 0 : sep%uss = -3.748609_dp
4872 0 : sep%upp = -2.348109_dp
4873 0 : sep%beta(0) = 2.287838_dp
4874 0 : sep%beta(1) = -5.908071_dp
4875 0 : sep%sto_exponents(0) = 5.956008_dp
4876 0 : sep%sto_exponents(1) = 1.619485_dp
4877 0 : sep%gss = 6.464751_dp
4878 0 : sep%gsp = 4.004501_dp
4879 0 : sep%gpp = 13.775390_dp
4880 0 : sep%gp2 = 12.912537_dp
4881 0 : sep%hsp = 1.026928_dp
4882 : CASE (56)
4883 : ! Barium
4884 0 : sep%defined = .TRUE.
4885 0 : sep%uss = -9.306985_dp
4886 0 : sep%upp = -8.826713_dp
4887 0 : sep%beta(0) = 10.003125_dp
4888 0 : sep%beta(1) = -6.335160_dp
4889 0 : sep%sto_exponents(0) = 1.395379_dp
4890 0 : sep%sto_exponents(1) = 1.430139_dp
4891 0 : sep%gss = 3.600823_dp
4892 0 : sep%gsp = 4.740579_dp
4893 0 : sep%gpp = 3.345166_dp
4894 0 : sep%gp2 = 3.142783_dp
4895 0 : sep%hsp = 0.929429_dp
4896 : CASE (57)
4897 : ! Lanthanum
4898 0 : sep%defined = .TRUE.
4899 0 : sep%uss = -19.641953_dp
4900 0 : sep%upp = -22.059431_dp
4901 0 : sep%udd = -22.638986_dp
4902 0 : sep%beta(0) = 0.796727_dp
4903 0 : sep%beta(1) = -10.856056_dp
4904 0 : sep%beta(2) = -0.484922_dp
4905 0 : sep%sto_exponents(0) = 2.673780_dp
4906 0 : sep%sto_exponents(1) = 1.248192_dp
4907 0 : sep%sto_exponents(2) = 1.688562_dp
4908 0 : sep%zn(0) = 1.617784_dp
4909 0 : sep%zn(1) = 4.331620_dp
4910 0 : sep%zn(2) = 2.285738_dp
4911 0 : sep%gss = 6.154440_dp
4912 0 : sep%gsp = 7.322704_dp
4913 0 : sep%gpp = 18.077465_dp
4914 0 : sep%gp2 = 15.679057_dp
4915 0 : sep%hsp = 0.138601_dp
4916 0 : sep%rho = 2.511701_dp
4917 0 : sep%f0sd = 8.856858_dp
4918 0 : sep%g2sd = 7.925585_dp
4919 : CASE (58:70)
4920 : CASE (71)
4921 : ! Lutetium
4922 0 : sep%defined = .TRUE.
4923 0 : sep%uss = -15.954994_dp
4924 0 : sep%upp = -11.606213_dp
4925 0 : sep%udd = -13.050056_dp
4926 0 : sep%beta(0) = -5.590778_dp
4927 0 : sep%beta(1) = -0.937679_dp
4928 0 : sep%beta(2) = -7.737752_dp
4929 0 : sep%sto_exponents(0) = 5.471741_dp
4930 0 : sep%sto_exponents(1) = 1.712296_dp
4931 0 : sep%sto_exponents(2) = 2.225892_dp
4932 0 : sep%zn(0) = 1.632335_dp
4933 0 : sep%zn(1) = 4.033128_dp
4934 0 : sep%zn(2) = 0.921999_dp
4935 0 : sep%gss = 6.209796_dp
4936 0 : sep%gsp = 7.379102_dp
4937 0 : sep%gpp = 16.831746_dp
4938 0 : sep%gp2 = 14.598613_dp
4939 0 : sep%hsp = 0.209008_dp
4940 0 : sep%rho = 2.743262_dp
4941 0 : sep%f0sd = 3.924927_dp
4942 0 : sep%g2sd = 1.000946_dp
4943 : CASE (72)
4944 : ! Hafnium
4945 0 : sep%defined = .TRUE.
4946 0 : sep%uss = -22.375140_dp
4947 0 : sep%upp = -13.081670_dp
4948 0 : sep%udd = -20.637741_dp
4949 0 : sep%beta(0) = -5.366351_dp
4950 0 : sep%beta(1) = -21.550119_dp
4951 0 : sep%beta(2) = -3.884443_dp
4952 0 : sep%sto_exponents(0) = 3.085344_dp
4953 0 : sep%sto_exponents(1) = 1.575819_dp
4954 0 : sep%sto_exponents(2) = 1.840840_dp
4955 0 : sep%zn(0) = 0.946927_dp
4956 0 : sep%zn(1) = 3.538911_dp
4957 0 : sep%zn(2) = 0.940283_dp
4958 0 : sep%gss = 3.602338_dp
4959 0 : sep%gsp = 4.293729_dp
4960 0 : sep%gpp = 14.769194_dp
4961 0 : sep%gp2 = 12.809708_dp
4962 0 : sep%hsp = 0.011028_dp
4963 0 : sep%f0sd = 4.842900_dp
4964 0 : sep%g2sd = 4.386101_dp
4965 : CASE (73)
4966 : ! Tantalum
4967 0 : sep%defined = .TRUE.
4968 0 : sep%uss = -39.009984_dp
4969 0 : sep%upp = 1.163975_dp
4970 0 : sep%udd = -43.266315_dp
4971 0 : sep%beta(0) = -17.199605_dp
4972 0 : sep%beta(1) = -5.818839_dp
4973 0 : sep%beta(2) = -9.816794_dp
4974 0 : sep%sto_exponents(0) = 4.578087_dp
4975 0 : sep%sto_exponents(1) = 4.841244_dp
4976 0 : sep%sto_exponents(2) = 1.838249_dp
4977 0 : sep%zn(0) = 1.741367_dp
4978 0 : sep%zn(1) = 3.430157_dp
4979 0 : sep%zn(2) = 2.311198_dp
4980 0 : sep%gss = 6.624580_dp
4981 0 : sep%gsp = 7.805321_dp
4982 0 : sep%gpp = 14.315323_dp
4983 0 : sep%gp2 = 12.416054_dp
4984 0 : sep%hsp = 0.577263_dp
4985 0 : sep%f0sd = 8.544427_dp
4986 0 : sep%g2sd = 2.074254_dp
4987 : CASE (74)
4988 : ! Tungsten
4989 0 : sep%defined = .TRUE.
4990 0 : sep%uss = -44.524950_dp
4991 0 : sep%upp = -40.011500_dp
4992 0 : sep%udd = -46.490410_dp
4993 0 : sep%beta(0) = -16.946460_dp
4994 0 : sep%beta(1) = 5.623170_dp
4995 0 : sep%beta(2) = -2.947340_dp
4996 0 : sep%sto_exponents(0) = 2.664560_dp
4997 0 : sep%sto_exponents(1) = 1.624010_dp
4998 0 : sep%sto_exponents(2) = 1.794400_dp
4999 0 : sep%zn(0) = 1.498860_dp
5000 0 : sep%zn(1) = 1.965900_dp
5001 0 : sep%zn(2) = 1.876450_dp
5002 0 : sep%gss = 5.702025_dp
5003 0 : sep%gsp = 6.323145_dp
5004 0 : sep%gpp = 8.204433_dp
5005 0 : sep%gp2 = 7.115919_dp
5006 0 : sep%hsp = 1.319912_dp
5007 0 : sep%f0sd = 7.788180_dp
5008 0 : sep%g2sd = 1.684940_dp
5009 : CASE (75)
5010 : ! Rhenium
5011 0 : sep%defined = .TRUE.
5012 0 : sep%uss = -41.291342_dp
5013 0 : sep%upp = -35.089592_dp
5014 0 : sep%udd = -44.178985_dp
5015 0 : sep%beta(0) = 3.830075_dp
5016 0 : sep%beta(1) = -1.638530_dp
5017 0 : sep%beta(2) = -1.414411_dp
5018 0 : sep%sto_exponents(0) = 2.411839_dp
5019 0 : sep%sto_exponents(1) = 1.815351_dp
5020 0 : sep%sto_exponents(2) = 2.522766_dp
5021 0 : sep%zn(0) = 1.680823_dp
5022 0 : sep%zn(1) = 1.331218_dp
5023 0 : sep%zn(2) = 1.490623_dp
5024 0 : sep%gss = 6.394256_dp
5025 0 : sep%gsp = 5.555571_dp
5026 0 : sep%gpp = 5.555669_dp
5027 0 : sep%gp2 = 4.818577_dp
5028 0 : sep%hsp = 1.220913_dp
5029 0 : sep%f0sd = 5.442812_dp
5030 0 : sep%g2sd = 2.376279_dp
5031 : CASE (76)
5032 : ! Osmium
5033 0 : sep%defined = .TRUE.
5034 0 : sep%uss = -26.434080_dp
5035 0 : sep%upp = -48.739500_dp
5036 0 : sep%udd = -55.837880_dp
5037 0 : sep%beta(0) = -12.508730_dp
5038 0 : sep%beta(1) = 0.846880_dp
5039 0 : sep%beta(2) = 5.164360_dp
5040 0 : sep%sto_exponents(0) = 3.031000_dp
5041 0 : sep%sto_exponents(1) = 1.593960_dp
5042 0 : sep%sto_exponents(2) = 1.775570_dp
5043 0 : sep%zn(0) = 1.844700_dp
5044 0 : sep%zn(1) = 1.564220_dp
5045 0 : sep%zn(2) = 1.770010_dp
5046 0 : sep%gss = 7.017683_dp
5047 0 : sep%gsp = 6.384200_dp
5048 0 : sep%gpp = 6.528073_dp
5049 0 : sep%gp2 = 5.661968_dp
5050 0 : sep%hsp = 1.508926_dp
5051 0 : sep%f0sd = 2.021170_dp
5052 0 : sep%g2sd = 1.392130_dp
5053 : CASE (77)
5054 : ! Iridium
5055 0 : sep%defined = .TRUE.
5056 0 : sep%uss = -29.703974_dp
5057 0 : sep%upp = -38.210924_dp
5058 0 : sep%udd = -32.538202_dp
5059 0 : sep%beta(0) = -10.943427_dp
5060 0 : sep%beta(1) = 2.908880_dp
5061 0 : sep%beta(2) = -3.791731_dp
5062 0 : sep%sto_exponents(0) = 1.500907_dp
5063 0 : sep%sto_exponents(1) = 4.106373_dp
5064 0 : sep%sto_exponents(2) = 2.676047_dp
5065 0 : sep%zn(0) = 0.927246_dp
5066 0 : sep%zn(1) = 3.191892_dp
5067 0 : sep%zn(2) = 0.662007_dp
5068 0 : sep%gss = 3.527467_dp
5069 0 : sep%gsp = 4.203820_dp
5070 0 : sep%gpp = 13.320955_dp
5071 0 : sep%gp2 = 11.553612_dp
5072 0 : sep%hsp = 0.018501_dp
5073 0 : sep%f0sd = 2.627170_dp
5074 0 : sep%g2sd = 2.996029_dp
5075 : CASE (78)
5076 : ! Platinum
5077 0 : sep%defined = .TRUE.
5078 0 : sep%uss = -73.516173_dp
5079 0 : sep%upp = -68.320056_dp
5080 0 : sep%udd = -76.598873_dp
5081 0 : sep%beta(0) = 1.151418_dp
5082 0 : sep%beta(1) = 3.298694_dp
5083 0 : sep%beta(2) = -18.044737_dp
5084 0 : sep%sto_exponents(0) = 2.301264_dp
5085 0 : sep%sto_exponents(1) = 1.662404_dp
5086 0 : sep%sto_exponents(2) = 3.168852_dp
5087 0 : sep%zn(0) = 2.270699_dp
5088 0 : sep%zn(1) = 1.949896_dp
5089 0 : sep%zn(2) = 1.713856_dp
5090 0 : sep%gss = 8.638286_dp
5091 0 : sep%gsp = 7.922254_dp
5092 0 : sep%gpp = 8.137643_dp
5093 0 : sep%gp2 = 7.057990_dp
5094 0 : sep%hsp = 1.892617_dp
5095 0 : sep%f0sd = 7.098591_dp
5096 0 : sep%g2sd = 4.484183_dp
5097 : CASE (79)
5098 : ! Gold
5099 0 : sep%defined = .TRUE.
5100 0 : sep%uss = -95.041846_dp
5101 0 : sep%upp = -63.890158_dp
5102 0 : sep%udd = -88.066087_dp
5103 0 : sep%beta(0) = -7.479625_dp
5104 0 : sep%beta(1) = 3.664356_dp
5105 0 : sep%beta(2) = -61.715468_dp
5106 0 : sep%sto_exponents(0) = 1.814169_dp
5107 0 : sep%sto_exponents(1) = 1.618657_dp
5108 0 : sep%sto_exponents(2) = 5.053167_dp
5109 0 : sep%zn(0) = 2.444680_dp
5110 0 : sep%zn(1) = 7.014990_dp
5111 0 : sep%zn(2) = 1.777089_dp
5112 0 : sep%gss = 9.300152_dp
5113 0 : sep%gsp = 11.073443_dp
5114 0 : sep%gpp = 29.276168_dp
5115 0 : sep%gp2 = 25.391984_dp
5116 0 : sep%hsp = 0.144384_dp
5117 0 : sep%f0sd = 8.827257_dp
5118 0 : sep%g2sd = 4.915625_dp
5119 : CASE (80)
5120 : ! Mercury
5121 0 : sep%defined = .TRUE.
5122 0 : sep%uss = -17.608732_dp
5123 0 : sep%upp = -18.369417_dp
5124 0 : sep%beta(0) = -3.045239_dp
5125 0 : sep%beta(1) = -5.693556_dp
5126 0 : sep%sto_exponents(0) = 2.104896_dp
5127 0 : sep%sto_exponents(1) = 1.516293_dp
5128 0 : sep%gss = 6.372822_dp
5129 0 : sep%gsp = 10.143176_dp
5130 0 : sep%gpp = 10.397393_dp
5131 0 : sep%gp2 = 14.794056_dp
5132 0 : sep%hsp = 0.926128_dp
5133 : CASE (81)
5134 : ! Thallium
5135 0 : sep%defined = .TRUE.
5136 0 : sep%uss = -29.518621_dp
5137 0 : sep%upp = -29.826907_dp
5138 0 : sep%beta(0) = -7.230170_dp
5139 0 : sep%beta(1) = -7.575544_dp
5140 0 : sep%sto_exponents(0) = 3.335883_dp
5141 0 : sep%sto_exponents(1) = 1.766141_dp
5142 0 : sep%gss = 5.015118_dp
5143 0 : sep%gsp = 13.932049_dp
5144 0 : sep%gpp = 10.495551_dp
5145 0 : sep%gp2 = 10.526198_dp
5146 0 : sep%hsp = 0.293760_dp
5147 : CASE (82)
5148 : ! Lead
5149 0 : sep%defined = .TRUE.
5150 0 : sep%uss = -35.038145_dp
5151 0 : sep%upp = -25.413401_dp
5152 0 : sep%beta(0) = -8.323792_dp
5153 0 : sep%beta(1) = -2.237891_dp
5154 0 : sep%sto_exponents(0) = 2.368901_dp
5155 0 : sep%sto_exponents(1) = 1.685246_dp
5156 0 : sep%gss = 5.254128_dp
5157 0 : sep%gsp = 7.061016_dp
5158 0 : sep%gpp = 6.818551_dp
5159 0 : sep%gp2 = 5.603019_dp
5160 0 : sep%hsp = 1.018819_dp
5161 0 : sep%a = -0.239463_dp
5162 0 : sep%b = 5.444338_dp
5163 0 : sep%c = 1.613682_dp
5164 : CASE (83)
5165 : ! Bismuth
5166 0 : sep%defined = .TRUE.
5167 0 : sep%uss = -42.409177_dp
5168 0 : sep%upp = -36.393746_dp
5169 0 : sep%beta(0) = -34.951578_dp
5170 0 : sep%beta(1) = -7.359060_dp
5171 0 : sep%sto_exponents(0) = 3.702377_dp
5172 0 : sep%sto_exponents(1) = 1.872327_dp
5173 0 : sep%gss = 5.851803_dp
5174 0 : sep%gsp = 6.790583_dp
5175 0 : sep%gpp = 8.389442_dp
5176 0 : sep%gp2 = 7.724219_dp
5177 0 : sep%hsp = 0.295606_dp
5178 : CASE (84:nelem)
5179 : END SELECT
5180 : ! Finalize parameters for the element
5181 0 : CALL valence_electrons(sep, extended_basis_set=.TRUE.)
5182 0 : CALL calpar(z, sep)
5183 0 : CALL convert_param_to_cp2k(sep)
5184 0 : CALL init_pm6fm_pair_params()
5185 :
5186 0 : sep%aab(0:nelem) = aab_pm6fm(z, 0:nelem)
5187 0 : sep%xab(0:nelem) = xab_pm6fm(z, 0:nelem)
5188 : ! ! We seem to have also C-H as a special case
5189 : ! IF (z == 1) sep%aab(6)= sep%aab(6)/bohr
5190 : ! IF (z == 1) sep%aab(7)= sep%aab(7)/bohr
5191 : ! IF (z == 1) sep%aab(8)= sep%aab(8)/bohr
5192 : ! IF (z == 6) sep%aab(1)= sep%aab(1)/bohr
5193 : ! IF (z == 7) sep%aab(1)= sep%aab(1)/bohr
5194 : ! IF (z == 8) sep%aab(1)= sep%aab(1)/bohr
5195 :
5196 0 : END SUBROUTINE pm6fm_default_parameter
5197 :
5198 : ! **************************************************************************************************
5199 : !> \brief Default parameter sets for semi empirical models: PDDG
5200 : !> \param sep ...
5201 : !> \param z ...
5202 : ! **************************************************************************************************
5203 4 : SUBROUTINE pdg_default_parameter(sep, z)
5204 : TYPE(semi_empirical_type), POINTER :: sep
5205 : INTEGER :: z
5206 :
5207 4 : sep%typ = do_method_pdg
5208 4 : sep%name = ptable(z)%name
5209 4 : sep%eheat = ptable(z)%heat_of_formation/kcalmol
5210 4 : sep%z = z
5211 :
5212 0 : SELECT CASE (z)
5213 : CASE DEFAULT
5214 0 : CPABORT("invalid atomic number")
5215 : CASE (0)
5216 0 : sep%defined = .TRUE.
5217 : CASE (1)
5218 : !Hydrogen
5219 2 : sep%defined = .TRUE.
5220 2 : sep%uss = -12.893272_dp
5221 2 : sep%beta(0) = -6.152654_dp
5222 2 : sep%sto_exponents(0) = 0.972786_dp
5223 2 : sep%alp = 3.381686_dp
5224 2 : sep%eisol = -13.120566_dp
5225 2 : sep%gss = 14.794208_dp
5226 2 : sep%am = 0.5_dp/0.919616_dp
5227 2 : sep%ad = 0.5_dp/0.919616_dp
5228 2 : sep%aq = 0.5_dp/0.919616_dp
5229 2 : sep%fn1(1) = 1.122244_dp
5230 2 : sep%fn2(1) = 4.707790_dp
5231 2 : sep%fn3(1) = 1.547099_dp
5232 2 : sep%fn1(2) = -1.069737_dp
5233 2 : sep%fn2(2) = 5.857995_dp
5234 2 : sep%fn3(2) = 1.567893_dp
5235 2 : sep%pre(1) = 0.057193_dp
5236 2 : sep%pre(2) = -0.034823_dp
5237 2 : sep%d(1) = 0.663395_dp
5238 2 : sep%d(2) = 1.081901_dp
5239 : CASE (2:5)
5240 : CASE (6)
5241 : !Carbon
5242 0 : sep%defined = .TRUE.
5243 0 : sep%uss = -48.241241_dp
5244 0 : sep%upp = -36.461256_dp
5245 0 : sep%beta(0) = -11.952818_dp
5246 0 : sep%beta(1) = -9.922411_dp
5247 0 : sep%sto_exponents(0) = 1.567864_dp
5248 0 : sep%sto_exponents(1) = 1.846659_dp
5249 0 : sep%alp = 2.725772_dp
5250 0 : sep%eisol = -113.428242_dp
5251 0 : sep%gss = 11.200708_dp
5252 0 : sep%gsp = 10.265027_dp
5253 0 : sep%gpp = 10.796292_dp
5254 0 : sep%gp2 = 9.042566_dp
5255 0 : sep%hsp = 2.290980_dp
5256 0 : sep%dd = 0.831413_dp
5257 0 : sep%qq = 0.663222_dp
5258 0 : sep%am = 0.5_dp/1.214657_dp
5259 0 : sep%ad = 0.5_dp/0.848467_dp
5260 0 : sep%aq = 0.5_dp/0.652785_dp
5261 0 : sep%fn1(1) = 0.048906_dp
5262 0 : sep%fn2(1) = 5.765340_dp
5263 0 : sep%fn3(1) = 1.682232_dp
5264 0 : sep%fn1(2) = 0.047697_dp
5265 0 : sep%fn2(2) = 5.973721_dp
5266 0 : sep%fn3(2) = 0.894406_dp
5267 0 : sep%pre(1) = -0.000743_dp
5268 0 : sep%pre(2) = 0.000985_dp
5269 0 : sep%d(1) = 0.836915_dp
5270 0 : sep%d(2) = 1.585236_dp
5271 : CASE (7)
5272 : !Nitrogen
5273 0 : sep%defined = .TRUE.
5274 0 : sep%uss = -49.454546_dp
5275 0 : sep%upp = -47.757406_dp
5276 0 : sep%beta(0) = -14.117230_dp
5277 0 : sep%beta(1) = -19.938509_dp
5278 0 : sep%sto_exponents(0) = 2.035807_dp
5279 0 : sep%sto_exponents(1) = 2.324327_dp
5280 0 : sep%alp = 2.849124_dp
5281 0 : sep%eisol = -158.416205_dp
5282 0 : sep%gss = 11.904787_dp
5283 0 : sep%gsp = 7.348565_dp
5284 0 : sep%gpp = 11.754672_dp
5285 0 : sep%gp2 = 10.807277_dp
5286 0 : sep%hsp = 1.136713_dp
5287 0 : sep%dd = 0.654855_dp
5288 0 : sep%qq = 0.526924_dp
5289 0 : sep%am = 0.5_dp/1.142818_dp
5290 0 : sep%ad = 0.5_dp/0.991235_dp
5291 0 : sep%aq = 0.5_dp/0.676704_dp
5292 0 : sep%fn1(1) = 1.513320_dp
5293 0 : sep%fn2(1) = 5.904394_dp
5294 0 : sep%fn3(1) = 1.728376_dp
5295 0 : sep%fn1(2) = -1.511892_dp
5296 0 : sep%fn2(2) = 6.030014_dp
5297 0 : sep%fn3(2) = 1.734108_dp
5298 0 : sep%pre(1) = -0.003160_dp
5299 0 : sep%pre(2) = 0.012501_dp
5300 0 : sep%d(1) = 1.004172_dp
5301 0 : sep%d(2) = 1.516336_dp
5302 : CASE (8)
5303 : !Oxygen
5304 2 : sep%defined = .TRUE.
5305 2 : sep%uss = -87.412505_dp
5306 2 : sep%upp = -72.183070_dp
5307 2 : sep%beta(0) = -44.874553_dp
5308 2 : sep%beta(1) = -24.601939_dp
5309 2 : sep%sto_exponents(0) = 3.814565_dp
5310 2 : sep%sto_exponents(1) = 2.318011_dp
5311 2 : sep%alp = 3.225309_dp
5312 2 : sep%eisol = -292.188766_dp
5313 2 : sep%gss = 15.755760_dp
5314 2 : sep%gsp = 10.621160_dp
5315 2 : sep%gpp = 13.654016_dp
5316 2 : sep%gp2 = 12.406095_dp
5317 2 : sep%hsp = 0.593883_dp
5318 2 : sep%dd = 0.403741_dp
5319 2 : sep%qq = 0.528360_dp
5320 2 : sep%am = 0.5_dp/0.863494_dp
5321 2 : sep%ad = 0.5_dp/0.936266_dp
5322 2 : sep%aq = 0.5_dp/0.624291_dp
5323 2 : sep%fn1(1) = -1.138455_dp
5324 2 : sep%fn2(1) = 6.000043_dp
5325 2 : sep%fn3(1) = 1.622362_dp
5326 2 : sep%fn1(2) = 1.146007_dp
5327 2 : sep%fn2(2) = 5.963494_dp
5328 2 : sep%fn3(2) = 1.614788_dp
5329 2 : sep%pre(1) = -0.001000_dp
5330 2 : sep%pre(2) = -0.001522_dp
5331 2 : sep%d(1) = 1.360685_dp
5332 2 : sep%d(2) = 1.366407_dp
5333 : CASE (9)
5334 : !Fluorine
5335 0 : sep%defined = .TRUE.
5336 0 : sep%uss = -110.400432_dp
5337 0 : sep%upp = -106.395264_dp
5338 0 : sep%beta(0) = -50.937301_dp
5339 0 : sep%beta(1) = -31.636976_dp
5340 0 : sep%sto_exponents(0) = 5.538033_dp
5341 0 : sep%sto_exponents(1) = 2.538066_dp
5342 0 : sep%alp = 3.200571_dp
5343 0 : sep%eisol = -442.457133_dp
5344 0 : sep%gss = 10.496667_dp
5345 0 : sep%gsp = 16.073689_dp
5346 0 : sep%gpp = 14.817256_dp
5347 0 : sep%gp2 = 14.418393_dp
5348 0 : sep%hsp = 0.727763_dp
5349 0 : sep%dd = 0.246601_dp
5350 0 : sep%qq = 0.482551_dp
5351 0 : sep%am = 0.5_dp/1.296126_dp
5352 0 : sep%ad = 0.5_dp/0.6346333_dp
5353 0 : sep%aq = 0.5_dp/0.805802_dp
5354 0 : sep%fn1(1) = -0.008079_dp
5355 0 : sep%fn2(1) = 5.938969_dp
5356 0 : sep%fn3(1) = 1.863949_dp
5357 0 : sep%fn1(2) = -0.002659_dp
5358 0 : sep%fn2(2) = 5.925105_dp
5359 0 : sep%fn3(2) = 2.388864_dp
5360 0 : sep%pre(1) = -0.012866_dp
5361 0 : sep%pre(2) = -0.007315_dp
5362 0 : sep%d(1) = 1.305681_dp
5363 0 : sep%d(2) = 1.842572_dp
5364 : CASE (10:13)
5365 : CASE (14)
5366 : !Silicon
5367 0 : sep%defined = .TRUE.
5368 0 : sep%uss = -26.332522_dp
5369 0 : sep%upp = -22.602540_dp
5370 0 : sep%beta(0) = -3.376445_dp
5371 0 : sep%beta(1) = -3.620969_dp
5372 0 : sep%sto_exponents(0) = 1.586389_dp
5373 0 : sep%sto_exponents(1) = 1.485958_dp
5374 0 : sep%alp = 2.215157_dp
5375 0 : sep%eisol = -66.839000_dp
5376 0 : sep%gss = 5.047196_dp
5377 0 : sep%gsp = 5.949057_dp
5378 0 : sep%gpp = 6.759367_dp
5379 0 : sep%gp2 = 5.161297_dp
5380 0 : sep%hsp = 0.919832_dp
5381 0 : sep%dd = 1.310515_dp
5382 0 : sep%qq = 1.126089_dp
5383 0 : sep%am = 0.5_dp/2.695556_dp
5384 0 : sep%ad = 0.5_dp/1.630757_dp
5385 0 : sep%aq = 0.5_dp/0.949200_dp
5386 0 : sep%fn1(1) = -0.071314_dp
5387 0 : sep%fn2(1) = 6.000000_dp
5388 0 : sep%fn3(1) = 0.237995_dp
5389 0 : sep%fn1(2) = 0.089451_dp
5390 0 : sep%fn2(2) = 6.000000_dp
5391 0 : sep%fn3(2) = 1.897728_dp
5392 0 : sep%pre(1) = -0.091928_dp
5393 0 : sep%pre(2) = -0.040753_dp
5394 0 : sep%d(1) = 1.163190_dp
5395 0 : sep%d(2) = 2.190526_dp
5396 : CASE (15)
5397 : !Phospherus
5398 0 : sep%defined = .TRUE.
5399 0 : sep%uss = -37.882113_dp
5400 0 : sep%upp = -30.312979_dp
5401 0 : sep%beta(0) = -12.676297_dp
5402 0 : sep%beta(1) = -7.093318_dp
5403 0 : sep%sto_exponents(0) = 2.395882_dp
5404 0 : sep%sto_exponents(1) = 1.742213_dp
5405 0 : sep%alp = 2.005294_dp
5406 0 : sep%eisol = -117.212854_dp
5407 0 : sep%gss = 7.801615_dp
5408 0 : sep%gsp = 5.186949_dp
5409 0 : sep%gpp = 6.618478_dp
5410 0 : sep%gp2 = 6.062002_dp
5411 0 : sep%hsp = 1.542809_dp
5412 0 : sep%dd = 0.893978_dp
5413 0 : sep%qq = 0.960457_dp
5414 0 : sep%am = 0.5_dp/1.743870_dp
5415 0 : sep%ad = 0.5_dp/1.050851_dp
5416 0 : sep%aq = 0.5_dp/1.208907_dp
5417 0 : sep%fn1(1) = -0.398055_dp
5418 0 : sep%fn2(1) = 1.997272_dp
5419 0 : sep%fn3(1) = 0.950073_dp
5420 0 : sep%fn1(2) = -0.079653_dp
5421 0 : sep%fn2(2) = 1.998360_dp
5422 0 : sep%fn3(2) = 2.336959_dp
5423 0 : sep%pre(1) = 0.462741_dp
5424 0 : sep%pre(2) = -0.020444_dp
5425 0 : sep%d(1) = 0.714296_dp
5426 0 : sep%d(2) = 2.041209_dp
5427 : CASE (16)
5428 : !Sulfur
5429 0 : sep%defined = .TRUE.
5430 0 : sep%uss = -43.906366_dp
5431 0 : sep%upp = -43.461348_dp
5432 0 : sep%beta(0) = -2.953912_dp
5433 0 : sep%beta(1) = -8.507779_dp
5434 0 : sep%sto_exponents(0) = 1.012002_dp
5435 0 : sep%sto_exponents(1) = 1.876999_dp
5436 0 : sep%alp = 2.539751_dp
5437 0 : sep%eisol = -166.336554_dp
5438 0 : sep%gss = 8.964667_dp
5439 0 : sep%gsp = 6.785936_dp
5440 0 : sep%gpp = 9.968164_dp
5441 0 : sep%gp2 = 7.970247_dp
5442 0 : sep%hsp = 4.041836_dp
5443 0 : sep%dd = 1.006989_dp
5444 0 : sep%qq = 0.891487_dp
5445 0 : sep%am = 0.5_dp/1.517625_dp
5446 0 : sep%ad = 0.5_dp/0.711672_dp
5447 0 : sep%aq = 0.5_dp/0.754336_dp
5448 0 : sep%fn1(1) = -0.330692_dp
5449 0 : sep%fn2(1) = 6.000000_dp
5450 0 : sep%fn3(1) = 0.823837_dp
5451 0 : sep%fn1(2) = 0.024171_dp
5452 0 : sep%fn2(2) = 6.000000_dp
5453 0 : sep%fn3(2) = 2.017756_dp
5454 0 : sep%pre(1) = 0.120434_dp
5455 0 : sep%pre(2) = -0.002663_dp
5456 0 : sep%d(1) = 0.672870_dp
5457 0 : sep%d(2) = 2.032340_dp
5458 : CASE (17)
5459 : !Chlorine
5460 0 : sep%defined = .TRUE.
5461 0 : sep%uss = -95.094434_dp
5462 0 : sep%upp = -53.921651_dp
5463 0 : sep%beta(0) = -26.913129_dp
5464 0 : sep%beta(1) = -14.991178_dp
5465 0 : sep%sto_exponents(0) = 2.548268_dp
5466 0 : sep%sto_exponents(1) = 2.284624_dp
5467 0 : sep%sto_exponents(2) = 1.000000_dp
5468 0 : sep%alp = 2.497617_dp
5469 0 : sep%eisol = -305.715201_dp
5470 0 : sep%gss = 16.013601_dp
5471 0 : sep%gsp = 8.048115_dp
5472 0 : sep%gpp = 7.522215_dp
5473 0 : sep%gp2 = 7.504154_dp
5474 0 : sep%hsp = 3.481153_dp
5475 0 : sep%dd = 0.827561_dp
5476 0 : sep%qq = 0.732427_dp
5477 0 : sep%am = 0.5_dp/0.8495900_dp
5478 0 : sep%ad = 0.5_dp/0.696164_dp
5479 0 : sep%aq = 0.5_dp/2.299104_dp
5480 0 : sep%fn1(1) = -0.112222_dp
5481 0 : sep%fn2(1) = 5.963719_dp
5482 0 : sep%fn3(1) = 1.027719_dp
5483 0 : sep%fn1(2) = -0.013061_dp
5484 0 : sep%fn2(2) = 1.999556_dp
5485 0 : sep%fn3(2) = 2.286377_dp
5486 0 : sep%pre(1) = -0.016552_dp
5487 0 : sep%pre(2) = -0.016646_dp
5488 0 : sep%d(1) = 1.727690_dp
5489 0 : sep%d(2) = 1.784655_dp
5490 : CASE (18:34)
5491 : CASE (35)
5492 : !Bromine
5493 0 : sep%defined = .TRUE.
5494 0 : sep%uss = -115.841963_dp
5495 0 : sep%upp = -74.205146_dp
5496 0 : sep%beta(0) = -21.538044_dp
5497 0 : sep%beta(1) = -8.524764_dp
5498 0 : sep%sto_exponents(0) = 4.345079_dp
5499 0 : sep%sto_exponents(1) = 2.190961_dp
5500 0 : sep%sto_exponents(2) = 1.000000_dp
5501 0 : sep%alp = 2.424673_dp
5502 0 : sep%eisol = -351.013887_dp
5503 0 : sep%gss = 15.943425_dp
5504 0 : sep%gsp = 16.061680_dp
5505 0 : sep%gpp = 8.282763_dp
5506 0 : sep%gp2 = 7.816849_dp
5507 0 : sep%hsp = 0.578869_dp
5508 0 : sep%dd = 0.473860_dp
5509 0 : sep%qq = 0.968214_dp
5510 0 : sep%am = 0.5_dp/0.853330_dp
5511 0 : sep%ad = 0.5_dp/1.046430_dp
5512 0 : sep%aq = 0.5_dp/1.280643_dp
5513 0 : sep%fn1(1) = 0.9613620_dp
5514 0 : sep%fn2(1) = 6.0136000_dp
5515 0 : sep%fn3(1) = 2.3404450_dp
5516 0 : sep%fn1(2) = -0.9548834_dp
5517 0 : sep%fn2(2) = 5.9763290_dp
5518 0 : sep%fn3(2) = 2.3487450_dp
5519 0 : sep%pre(1) = -0.013772_dp
5520 0 : sep%pre(2) = 0.008849_dp
5521 0 : sep%d(1) = 1.852030_dp
5522 0 : sep%d(2) = 2.338958_dp
5523 : CASE (36:52)
5524 : CASE (53)
5525 : !Iodine
5526 0 : sep%defined = .TRUE.
5527 0 : sep%uss = -96.664174_dp
5528 0 : sep%upp = -61.167137_dp
5529 0 : sep%beta(0) = -16.592621_dp
5530 0 : sep%beta(1) = -6.599816_dp
5531 0 : sep%sto_exponents(0) = 5.062801_dp
5532 0 : sep%sto_exponents(1) = 2.417757_dp
5533 0 : sep%sto_exponents(2) = 1.000000_dp
5534 0 : sep%alp = 1.978170_dp
5535 0 : sep%eisol = -291.537869_dp
5536 0 : sep%gss = 13.631943_dp
5537 0 : sep%gsp = 14.990406_dp
5538 0 : sep%gpp = 7.288330_dp
5539 0 : sep%gp2 = 5.966407_dp
5540 0 : sep%hsp = 2.630035_dp
5541 0 : sep%dd = 0.407261_dp
5542 0 : sep%qq = 1.062574_dp
5543 0 : sep%am = 0.5_dp/0.998024_dp
5544 0 : sep%ad = 0.5_dp/0.532290_dp
5545 0 : sep%aq = 0.5_dp/0.979783_dp
5546 0 : sep%fn1(1) = -0.136003_dp
5547 0 : sep%fn2(1) = 3.852912_dp
5548 0 : sep%fn3(1) = 1.697455_dp
5549 0 : sep%fn1(2) = -0.037287_dp
5550 0 : sep%fn2(2) = 5.229264_dp
5551 0 : sep%fn3(2) = 2.768669_dp
5552 0 : sep%pre(1) = 0.012901_dp
5553 0 : sep%pre(2) = -0.012825_dp
5554 0 : sep%d(1) = 1.994299_dp
5555 4 : sep%d(2) = 2.263417_dp
5556 : CASE (54:nelem)
5557 : END SELECT
5558 : ! Finalize parameters for the element
5559 4 : CALL valence_electrons(sep, extended_basis_set=.FALSE.)
5560 4 : CALL calpar(z, sep)
5561 4 : CALL convert_param_to_cp2k(sep)
5562 :
5563 4 : END SUBROUTINE pdg_default_parameter
5564 :
5565 : ! **************************************************************************************************
5566 : !> \brief Default pair parameter for: PM6
5567 : ! **************************************************************************************************
5568 1700 : SUBROUTINE init_pm6_pair_params()
5569 :
5570 : INTEGER :: i, j
5571 : INTEGER, SAVE :: init = 0
5572 : REAL(dp) :: aab, xab
5573 :
5574 1700 : IF (init /= 0) RETURN
5575 :
5576 754 : xab_pm6 = 0._dp
5577 754 : aab_pm6 = 0._dp
5578 :
5579 754 : xab_pm6(1, 1) = 2.2435870171_dp
5580 754 : xab_pm6(2, 1) = 2.3711988926_dp
5581 754 : xab_pm6(2, 2) = 3.4509000778_dp
5582 754 : xab_pm6(3, 1) = 2.1919848919_dp
5583 754 : xab_pm6(3, 2) = 9.2736759186_dp
5584 754 : xab_pm6(3, 3) = 16.1163845062_dp
5585 754 : xab_pm6(4, 1) = 2.5628309250_dp
5586 754 : xab_pm6(4, 2) = 12.5448780060_dp
5587 754 : xab_pm6(4, 3) = 3.2871649265_dp
5588 754 : xab_pm6(4, 4) = 0.2386330068_dp
5589 754 : xab_pm6(5, 1) = 1.3213939667_dp
5590 754 : xab_pm6(5, 2) = 1.9741699696_dp
5591 754 : xab_pm6(5, 3) = 7.8860177994_dp
5592 754 : xab_pm6(5, 4) = 1.1517920494_dp
5593 754 : xab_pm6(5, 5) = 3.5936191082_dp
5594 754 : xab_pm6(6, 1) = 0.2165060000_dp
5595 754 : xab_pm6(6, 2) = 3.2139708996_dp
5596 754 : xab_pm6(6, 3) = 16.1800022125_dp
5597 754 : xab_pm6(6, 4) = 25.0358791351_dp
5598 754 : xab_pm6(6, 5) = 1.8748589754_dp
5599 754 : xab_pm6(6, 6) = 0.8135100007_dp
5600 754 : xab_pm6(7, 1) = 0.1755059958_dp
5601 754 : xab_pm6(7, 2) = 1.0778609514_dp
5602 754 : xab_pm6(7, 3) = 2.8234028816_dp
5603 754 : xab_pm6(7, 4) = 1.7406049967_dp
5604 754 : xab_pm6(7, 5) = 0.9528819919_dp
5605 754 : xab_pm6(7, 6) = 0.8599489927_dp
5606 754 : xab_pm6(7, 7) = 0.6753129959_dp
5607 754 : xab_pm6(8, 1) = 0.1922950000_dp
5608 754 : xab_pm6(8, 2) = 6.6845250130_dp
5609 754 : xab_pm6(8, 3) = 1.9685980082_dp
5610 754 : xab_pm6(8, 4) = 3.2181549072_dp
5611 754 : xab_pm6(8, 5) = 1.2698010206_dp
5612 754 : xab_pm6(8, 6) = 0.9902110100_dp
5613 754 : xab_pm6(8, 7) = 0.7647560239_dp
5614 754 : xab_pm6(8, 8) = 0.5351120234_dp
5615 754 : xab_pm6(9, 1) = 0.8158019781_dp
5616 754 : xab_pm6(9, 2) = 0.7451069951_dp
5617 754 : xab_pm6(9, 3) = 1.9759850502_dp
5618 754 : xab_pm6(9, 4) = 3.8829929829_dp
5619 754 : xab_pm6(9, 5) = 0.8627610207_dp
5620 754 : xab_pm6(9, 6) = 0.7329679728_dp
5621 754 : xab_pm6(9, 7) = 0.6358540058_dp
5622 754 : xab_pm6(9, 8) = 0.6742510200_dp
5623 754 : xab_pm6(9, 9) = 0.6813430190_dp
5624 754 : xab_pm6(10, 1) = 5.5350208282_dp
5625 754 : xab_pm6(10, 2) = 1.9609240294_dp
5626 754 : xab_pm6(10, 3) = 0.7049580216_dp
5627 754 : xab_pm6(10, 4) = 0.3926280141_dp
5628 754 : xab_pm6(10, 5) = 2.7641398907_dp
5629 754 : xab_pm6(10, 6) = 5.4687800407_dp
5630 754 : xab_pm6(10, 7) = 29.9996089935_dp
5631 754 : xab_pm6(10, 8) = 0.7638990283_dp
5632 754 : xab_pm6(10, 9) = 2.7067539692_dp
5633 754 : xab_pm6(10, 10) = 2.7948300838_dp
5634 754 : xab_pm6(11, 1) = 0.2078309953_dp
5635 754 : xab_pm6(11, 2) = 4.2825169563_dp
5636 754 : xab_pm6(11, 3) = 0.8814820051_dp
5637 754 : xab_pm6(11, 4) = 3.1216199398_dp
5638 754 : xab_pm6(11, 5) = 3.1886079311_dp
5639 754 : xab_pm6(11, 6) = 4.5204291344_dp
5640 754 : xab_pm6(11, 7) = 8.5863866806_dp
5641 754 : xab_pm6(11, 8) = 3.2700788975_dp
5642 754 : xab_pm6(11, 9) = 7.0473508835_dp
5643 754 : xab_pm6(11, 10) = 1.3430370092_dp
5644 754 : xab_pm6(11, 11) = 0.2871370018_dp
5645 754 : xab_pm6(12, 1) = 7.7582368851_dp
5646 754 : xab_pm6(12, 2) = 3.7258501053_dp
5647 754 : xab_pm6(12, 3) = 2.4902501106_dp
5648 754 : xab_pm6(12, 4) = 2.0663919449_dp
5649 754 : xab_pm6(12, 5) = 6.1467008591_dp
5650 754 : xab_pm6(12, 6) = 10.5176897049_dp
5651 754 : xab_pm6(12, 7) = 1.2080750465_dp
5652 754 : xab_pm6(12, 8) = 1.5357340574_dp
5653 754 : xab_pm6(12, 9) = 5.8590230942_dp
5654 754 : xab_pm6(12, 10) = 1.2148590088_dp
5655 754 : xab_pm6(12, 11) = 8.6756191254_dp
5656 754 : xab_pm6(12, 12) = 0.4656449854_dp
5657 754 : xab_pm6(13, 1) = 2.9583790302_dp
5658 754 : xab_pm6(13, 2) = 2.7014000416_dp
5659 754 : xab_pm6(13, 3) = 1.1068190336_dp
5660 754 : xab_pm6(13, 4) = 5.0372138023_dp
5661 754 : xab_pm6(13, 5) = 2.7414789200_dp
5662 754 : xab_pm6(13, 6) = 2.9280560017_dp
5663 754 : xab_pm6(13, 7) = 1.3452019691_dp
5664 754 : xab_pm6(13, 8) = 2.1313960552_dp
5665 754 : xab_pm6(13, 9) = 1.9756350517_dp
5666 754 : xab_pm6(13, 10) = 1.7092000246_dp
5667 754 : xab_pm6(13, 11) = 2.0718469620_dp
5668 754 : xab_pm6(13, 12) = 13.4724426270_dp
5669 754 : xab_pm6(13, 13) = 2.1391999722_dp
5670 754 : xab_pm6(14, 1) = 0.9241960049_dp
5671 754 : xab_pm6(14, 2) = 1.8535829782_dp
5672 754 : xab_pm6(14, 3) = 3.0907909870_dp
5673 754 : xab_pm6(14, 4) = 0.6234329939_dp
5674 754 : xab_pm6(14, 5) = 1.0282870531_dp
5675 754 : xab_pm6(14, 6) = 0.7857450247_dp
5676 754 : xab_pm6(14, 7) = 0.5929719806_dp
5677 754 : xab_pm6(14, 8) = 0.7510949969_dp
5678 754 : xab_pm6(14, 9) = 0.5435159802_dp
5679 754 : xab_pm6(14, 10) = 14.3786764145_dp
5680 754 : xab_pm6(14, 11) = 9.2376441956_dp
5681 754 : xab_pm6(14, 12) = 29.9945201874_dp
5682 754 : xab_pm6(14, 13) = 2.0000000000_dp
5683 754 : xab_pm6(14, 14) = 0.2734769881_dp
5684 754 : xab_pm6(15, 1) = 1.2349859476_dp
5685 754 : xab_pm6(15, 2) = 1.4902180433_dp
5686 754 : xab_pm6(15, 3) = 1.1229499578_dp
5687 754 : xab_pm6(15, 4) = 1.6848310232_dp
5688 754 : xab_pm6(15, 5) = 1.4508860111_dp
5689 754 : xab_pm6(15, 6) = 0.9795119762_dp
5690 754 : xab_pm6(15, 7) = 0.9721540213_dp
5691 754 : xab_pm6(15, 8) = 0.8787050247_dp
5692 754 : xab_pm6(15, 9) = 0.5145750046_dp
5693 754 : xab_pm6(15, 10) = 0.7749540210_dp
5694 754 : xab_pm6(15, 11) = 2.8370950222_dp
5695 754 : xab_pm6(15, 12) = 1.1778810024_dp
5696 754 : xab_pm6(15, 13) = 5.0508160591_dp
5697 754 : xab_pm6(15, 14) = 13.2391214371_dp
5698 754 : xab_pm6(15, 15) = 0.9025009871_dp
5699 754 : xab_pm6(16, 1) = 0.8497120142_dp
5700 754 : xab_pm6(16, 2) = 0.4376179874_dp
5701 754 : xab_pm6(16, 3) = 2.6425020695_dp
5702 754 : xab_pm6(16, 4) = 3.7915649414_dp
5703 754 : xab_pm6(16, 5) = 1.1253939867_dp
5704 754 : xab_pm6(16, 6) = 0.6668490171_dp
5705 754 : xab_pm6(16, 7) = 0.7387099862_dp
5706 754 : xab_pm6(16, 8) = 0.7472149730_dp
5707 754 : xab_pm6(16, 9) = 0.3752509952_dp
5708 754 : xab_pm6(16, 10) = 3.2961599827_dp
5709 754 : xab_pm6(16, 11) = 0.8524339795_dp
5710 754 : xab_pm6(16, 12) = 0.5007479787_dp
5711 754 : xab_pm6(16, 13) = 2.3473839760_dp
5712 754 : xab_pm6(16, 14) = 0.8766580224_dp
5713 754 : xab_pm6(16, 15) = 0.5622659922_dp
5714 754 : xab_pm6(16, 16) = 0.4738560021_dp
5715 754 : xab_pm6(17, 1) = 0.7548310161_dp
5716 754 : xab_pm6(17, 2) = 0.2729640007_dp
5717 754 : xab_pm6(17, 3) = 4.2277941704_dp
5718 754 : xab_pm6(17, 4) = 2.5072751045_dp
5719 754 : xab_pm6(17, 5) = 0.8221290112_dp
5720 754 : xab_pm6(17, 6) = 0.5157870054_dp
5721 754 : xab_pm6(17, 7) = 0.5207449794_dp
5722 754 : xab_pm6(17, 8) = 0.5855100155_dp
5723 754 : xab_pm6(17, 9) = 0.4111239910_dp
5724 754 : xab_pm6(17, 10) = 0.1251329929_dp
5725 754 : xab_pm6(17, 11) = 1.3578939438_dp
5726 754 : xab_pm6(17, 12) = 2.4308559895_dp
5727 754 : xab_pm6(17, 13) = 2.1534509659_dp
5728 754 : xab_pm6(17, 14) = 0.5130000114_dp
5729 754 : xab_pm6(17, 15) = 0.3523609936_dp
5730 754 : xab_pm6(17, 16) = 0.3569709957_dp
5731 754 : xab_pm6(17, 17) = 0.3329190016_dp
5732 754 : xab_pm6(18, 1) = 3.9334449768_dp
5733 754 : xab_pm6(18, 2) = 1.1772110462_dp
5734 754 : xab_pm6(18, 3) = 3.3629100323_dp
5735 754 : xab_pm6(18, 4) = 2.7554919720_dp
5736 754 : xab_pm6(18, 5) = 1.9315860271_dp
5737 754 : xab_pm6(18, 6) = 0.1223089993_dp
5738 754 : xab_pm6(18, 7) = 0.5625810027_dp
5739 754 : xab_pm6(18, 8) = 0.3557949960_dp
5740 754 : xab_pm6(18, 9) = 9.2697153091_dp
5741 754 : xab_pm6(18, 10) = 1.3046970367_dp
5742 754 : xab_pm6(18, 11) = 3.3981380463_dp
5743 754 : xab_pm6(18, 12) = 1.9706380367_dp
5744 754 : xab_pm6(18, 13) = 1.8520090580_dp
5745 754 : xab_pm6(18, 14) = 1.0678900480_dp
5746 754 : xab_pm6(18, 15) = 0.1710139960_dp
5747 754 : xab_pm6(18, 16) = 0.6537690163_dp
5748 754 : xab_pm6(18, 17) = 2.2560939789_dp
5749 754 : xab_pm6(18, 18) = 0.9726989865_dp
5750 754 : xab_pm6(19, 1) = 0.3693400025_dp
5751 754 : xab_pm6(19, 2) = 2.8950450420_dp
5752 754 : xab_pm6(19, 3) = 4.3745670319_dp
5753 754 : xab_pm6(19, 4) = 6.7322211266_dp
5754 754 : xab_pm6(19, 5) = 8.9005413055_dp
5755 754 : xab_pm6(19, 6) = 10.3179874420_dp
5756 754 : xab_pm6(19, 7) = 7.9777069092_dp
5757 754 : xab_pm6(19, 8) = 1.0122749805_dp
5758 754 : xab_pm6(19, 9) = 6.5929708481_dp
5759 754 : xab_pm6(19, 10) = 0.2339950055_dp
5760 754 : xab_pm6(19, 11) = 5.5630269051_dp
5761 754 : xab_pm6(19, 12) = 3.2905020714_dp
5762 754 : xab_pm6(19, 13) = 29.9447078705_dp
5763 754 : xab_pm6(19, 14) = 8.2791996002_dp
5764 754 : xab_pm6(19, 15) = 4.4753842354_dp
5765 754 : xab_pm6(19, 16) = 29.5289516449_dp
5766 754 : xab_pm6(19, 17) = 1.2314809561_dp
5767 754 : xab_pm6(19, 18) = 9.7105083466_dp
5768 754 : xab_pm6(19, 19) = 5.9343290329_dp
5769 754 : xab_pm6(20, 1) = 7.7286062241_dp
5770 754 : xab_pm6(20, 2) = 2.9138519764_dp
5771 754 : xab_pm6(20, 5) = 1.7000099421_dp
5772 754 : xab_pm6(20, 6) = 0.1484500021_dp
5773 754 : xab_pm6(20, 7) = 2.9880740643_dp
5774 754 : xab_pm6(20, 8) = 17.0289459229_dp
5775 754 : xab_pm6(20, 9) = 3.4828209877_dp
5776 754 : xab_pm6(20, 10) = 0.3325859904_dp
5777 754 : xab_pm6(20, 11) = 9.6575088501_dp
5778 754 : xab_pm6(20, 12) = 8.5998001099_dp
5779 754 : xab_pm6(20, 13) = 4.1885547638_dp
5780 754 : xab_pm6(20, 14) = 0.3362329900_dp
5781 754 : xab_pm6(20, 15) = 0.4108400047_dp
5782 754 : xab_pm6(20, 16) = 0.3257389963_dp
5783 754 : xab_pm6(20, 17) = 5.9561438560_dp
5784 754 : xab_pm6(20, 18) = 0.2910720110_dp
5785 754 : xab_pm6(20, 19) = 1.2403199673_dp
5786 754 : xab_pm6(20, 20) = 30.0035915375_dp
5787 754 : xab_pm6(21, 1) = 0.3511990011_dp
5788 754 : xab_pm6(21, 6) = 8.6080522537_dp
5789 754 : xab_pm6(21, 7) = 3.2318809032_dp
5790 754 : xab_pm6(21, 8) = 3.0586719513_dp
5791 754 : xab_pm6(21, 9) = 7.2523469925_dp
5792 754 : xab_pm6(21, 13) = 0.5006200075_dp
5793 754 : xab_pm6(21, 14) = 3.2190699577_dp
5794 754 : xab_pm6(21, 15) = 0.6267489791_dp
5795 754 : xab_pm6(21, 16) = 0.2118500024_dp
5796 754 : xab_pm6(21, 17) = 2.9961290359_dp
5797 754 : xab_pm6(21, 21) = 2.5981659889_dp
5798 754 : xab_pm6(22, 1) = 0.1437219977_dp
5799 754 : xab_pm6(22, 5) = 0.6493600011_dp
5800 754 : xab_pm6(22, 6) = 0.4167059958_dp
5801 754 : xab_pm6(22, 7) = 0.5454609990_dp
5802 754 : xab_pm6(22, 8) = 0.7994859815_dp
5803 754 : xab_pm6(22, 9) = 1.0857419968_dp
5804 754 : xab_pm6(22, 12) = 4.3302397728_dp
5805 754 : xab_pm6(22, 13) = 2.0918409824_dp
5806 754 : xab_pm6(22, 14) = 6.7738151550_dp
5807 754 : xab_pm6(22, 15) = 4.1504998207_dp
5808 754 : xab_pm6(22, 16) = 0.9437839985_dp
5809 754 : xab_pm6(22, 17) = 0.3332970142_dp
5810 754 : xab_pm6(22, 20) = 4.1091408730_dp
5811 754 : xab_pm6(22, 22) = 2.0000000000_dp
5812 754 : xab_pm6(23, 1) = 0.1052040011_dp
5813 754 : xab_pm6(23, 6) = 1.9387600422_dp
5814 754 : xab_pm6(23, 7) = 0.2767249942_dp
5815 754 : xab_pm6(23, 8) = 0.4153119922_dp
5816 754 : xab_pm6(23, 9) = 0.3428150117_dp
5817 754 : xab_pm6(23, 11) = 8.2760200500_dp
5818 754 : xab_pm6(23, 15) = 6.2506241798_dp
5819 754 : xab_pm6(23, 16) = 2.0350389481_dp
5820 754 : xab_pm6(23, 17) = 0.2436569929_dp
5821 754 : xab_pm6(23, 19) = 2.0265901089_dp
5822 754 : xab_pm6(23, 23) = 10.7798919678_dp
5823 754 : xab_pm6(24, 1) = 0.0444689989_dp
5824 754 : xab_pm6(24, 6) = 6.1101870537_dp
5825 754 : xab_pm6(24, 7) = 1.9203239679_dp
5826 754 : xab_pm6(24, 8) = 1.0555109978_dp
5827 754 : xab_pm6(24, 9) = 0.7376070023_dp
5828 754 : xab_pm6(24, 11) = 8.3642740250_dp
5829 754 : xab_pm6(24, 14) = 1.0291099548_dp
5830 754 : xab_pm6(24, 15) = 0.6001769900_dp
5831 754 : xab_pm6(24, 16) = 0.5503339767_dp
5832 754 : xab_pm6(24, 17) = 0.3690730035_dp
5833 754 : xab_pm6(24, 19) = 2.0000000000_dp
5834 754 : xab_pm6(24, 24) = 10.3186073303_dp
5835 754 : xab_pm6(25, 1) = 1.2692099810_dp
5836 754 : xab_pm6(25, 6) = 2.5831100941_dp
5837 754 : xab_pm6(25, 7) = 1.9567500353_dp
5838 754 : xab_pm6(25, 8) = 1.2856199741_dp
5839 754 : xab_pm6(25, 9) = 1.1130700111_dp
5840 754 : xab_pm6(25, 13) = 1.0407899618_dp
5841 754 : xab_pm6(25, 14) = 0.9505800009_dp
5842 754 : xab_pm6(25, 15) = 1.1303199530_dp
5843 754 : xab_pm6(25, 16) = 1.6126500368_dp
5844 754 : xab_pm6(25, 17) = 0.2018499970_dp
5845 754 : xab_pm6(25, 20) = 0.6201800108_dp
5846 754 : xab_pm6(25, 25) = 2.4600400925_dp
5847 754 : xab_pm6(26, 1) = 0.0251950007_dp
5848 754 : xab_pm6(26, 6) = 0.3668349981_dp
5849 754 : xab_pm6(26, 7) = 0.1553419977_dp
5850 754 : xab_pm6(26, 8) = 0.1364219934_dp
5851 754 : xab_pm6(26, 9) = 3.6573500633_dp
5852 754 : xab_pm6(26, 15) = 0.4312910140_dp
5853 754 : xab_pm6(26, 16) = 0.0334779993_dp
5854 754 : xab_pm6(26, 17) = 0.0194729995_dp
5855 754 : xab_pm6(26, 19) = 6.0000000000_dp
5856 754 : xab_pm6(26, 26) = 1.8468899727_dp
5857 754 : xab_pm6(27, 1) = 2.4724650383_dp
5858 754 : xab_pm6(27, 6) = 2.1239299774_dp
5859 754 : xab_pm6(27, 7) = 2.6538360119_dp
5860 754 : xab_pm6(27, 8) = 5.2520217896_dp
5861 754 : xab_pm6(27, 9) = 4.5850300789_dp
5862 754 : xab_pm6(27, 14) = 1.0902400017_dp
5863 754 : xab_pm6(27, 15) = 0.1059359983_dp
5864 754 : xab_pm6(27, 16) = 0.4367069900_dp
5865 754 : xab_pm6(27, 17) = 1.0334140062_dp
5866 754 : xab_pm6(27, 27) = 3.9196178913_dp
5867 754 : xab_pm6(28, 1) = 1.7631239891_dp
5868 754 : xab_pm6(28, 6) = 7.1333241463_dp
5869 754 : xab_pm6(28, 7) = 4.2867999077_dp
5870 754 : xab_pm6(28, 8) = 0.8859419823_dp
5871 754 : xab_pm6(28, 9) = 1.0882079601_dp
5872 754 : xab_pm6(28, 14) = 0.9386460185_dp
5873 754 : xab_pm6(28, 15) = 5.0597271919_dp
5874 754 : xab_pm6(28, 16) = 0.2748520076_dp
5875 754 : xab_pm6(28, 17) = 0.2023130059_dp
5876 754 : xab_pm6(28, 28) = 0.0354739986_dp
5877 754 : xab_pm6(29, 1) = 0.6035910249_dp
5878 754 : xab_pm6(29, 6) = 7.0677938461_dp
5879 754 : xab_pm6(29, 7) = 3.2286670208_dp
5880 754 : xab_pm6(29, 8) = 2.0000000000_dp
5881 754 : xab_pm6(29, 9) = 1.2821079493_dp
5882 754 : xab_pm6(29, 15) = 0.0201260000_dp
5883 754 : xab_pm6(29, 16) = 0.0052479999_dp
5884 754 : xab_pm6(29, 17) = 0.1390649974_dp
5885 754 : xab_pm6(29, 29) = 5.1843757629_dp
5886 754 : xab_pm6(30, 1) = 3.1091930866_dp
5887 754 : xab_pm6(30, 6) = 0.9914649725_dp
5888 754 : xab_pm6(30, 7) = 0.9524760246_dp
5889 754 : xab_pm6(30, 8) = 2.2653129101_dp
5890 754 : xab_pm6(30, 9) = 1.2255450487_dp
5891 754 : xab_pm6(30, 14) = 3.7839050293_dp
5892 754 : xab_pm6(30, 15) = 0.5815299749_dp
5893 754 : xab_pm6(30, 16) = 0.6480000019_dp
5894 754 : xab_pm6(30, 17) = 0.7213510275_dp
5895 754 : xab_pm6(30, 20) = 1.2402900457_dp
5896 754 : xab_pm6(30, 30) = 0.4650000036_dp
5897 754 : xab_pm6(31, 1) = 1.3866519928_dp
5898 754 : xab_pm6(31, 6) = 1.9629900455_dp
5899 754 : xab_pm6(31, 7) = 1.1883380413_dp
5900 754 : xab_pm6(31, 8) = 1.5236439705_dp
5901 754 : xab_pm6(31, 9) = 1.4169420004_dp
5902 754 : xab_pm6(31, 14) = 1.0022900105_dp
5903 754 : xab_pm6(31, 15) = 0.5000000000_dp
5904 754 : xab_pm6(31, 16) = 2.4562840462_dp
5905 754 : xab_pm6(31, 17) = 1.1866610050_dp
5906 754 : xab_pm6(31, 31) = 1.1983939409_dp
5907 754 : xab_pm6(32, 1) = 1.7332259417_dp
5908 754 : xab_pm6(32, 6) = 1.2975100279_dp
5909 754 : xab_pm6(32, 7) = 0.6375060081_dp
5910 754 : xab_pm6(32, 8) = 0.8269640207_dp
5911 754 : xab_pm6(32, 9) = 0.6519770026_dp
5912 754 : xab_pm6(32, 14) = 0.1786800027_dp
5913 754 : xab_pm6(32, 15) = 5.6163492203_dp
5914 754 : xab_pm6(32, 16) = 1.1609569788_dp
5915 754 : xab_pm6(32, 17) = 0.5452389717_dp
5916 754 : xab_pm6(32, 25) = 2.2551510334_dp
5917 754 : xab_pm6(32, 27) = 2.1518499851_dp
5918 754 : xab_pm6(32, 32) = 3.0230000019_dp
5919 754 : xab_pm6(33, 1) = 1.0905890465_dp
5920 754 : xab_pm6(33, 6) = 0.5790979862_dp
5921 754 : xab_pm6(33, 7) = 0.2733370066_dp
5922 754 : xab_pm6(33, 8) = 0.7016140223_dp
5923 754 : xab_pm6(33, 9) = 0.4026280046_dp
5924 754 : xab_pm6(33, 13) = 1.0035799742_dp
5925 754 : xab_pm6(33, 14) = 1.4307060242_dp
5926 754 : xab_pm6(33, 16) = 1.0337840319_dp
5927 754 : xab_pm6(33, 17) = 0.4544329941_dp
5928 754 : xab_pm6(33, 22) = 1.5813169479_dp
5929 754 : xab_pm6(33, 27) = 1.6752400398_dp
5930 754 : xab_pm6(33, 30) = 3.1565709114_dp
5931 754 : xab_pm6(33, 31) = 1.6862980127_dp
5932 754 : xab_pm6(33, 33) = 0.7373070121_dp
5933 754 : xab_pm6(34, 1) = 0.8479980230_dp
5934 754 : xab_pm6(34, 6) = 1.1147869825_dp
5935 754 : xab_pm6(34, 7) = 0.4828400016_dp
5936 754 : xab_pm6(34, 8) = 0.9551609755_dp
5937 754 : xab_pm6(34, 9) = 0.4448060095_dp
5938 754 : xab_pm6(34, 14) = 0.5182269812_dp
5939 754 : xab_pm6(34, 15) = 0.2920520008_dp
5940 754 : xab_pm6(34, 16) = 0.3917210102_dp
5941 754 : xab_pm6(34, 17) = 0.9810670018_dp
5942 754 : xab_pm6(34, 25) = 2.1807200909_dp
5943 754 : xab_pm6(34, 27) = 2.2024099827_dp
5944 754 : xab_pm6(34, 30) = 0.5115939975_dp
5945 754 : xab_pm6(34, 32) = 5.8720507622_dp
5946 754 : xab_pm6(34, 33) = 0.7112609744_dp
5947 754 : xab_pm6(34, 34) = 0.8218230009_dp
5948 754 : xab_pm6(35, 1) = 0.8503779769_dp
5949 754 : xab_pm6(35, 2) = 1.0620429516_dp
5950 754 : xab_pm6(35, 3) = 1.8588659763_dp
5951 754 : xab_pm6(35, 4) = 1.9409329891_dp
5952 754 : xab_pm6(35, 5) = 1.2264200449_dp
5953 754 : xab_pm6(35, 6) = 0.5706859827_dp
5954 754 : xab_pm6(35, 7) = 30.0001335144_dp
5955 754 : xab_pm6(35, 8) = 0.7065839767_dp
5956 754 : xab_pm6(35, 9) = 0.2935000062_dp
5957 754 : xab_pm6(35, 10) = 1.0061589479_dp
5958 754 : xab_pm6(35, 11) = 1.7529369593_dp
5959 754 : xab_pm6(35, 12) = 2.9162800312_dp
5960 754 : xab_pm6(35, 13) = 2.3571300507_dp
5961 754 : xab_pm6(35, 14) = 0.5895109773_dp
5962 754 : xab_pm6(35, 15) = 0.4565210044_dp
5963 754 : xab_pm6(35, 16) = 0.2866880000_dp
5964 754 : xab_pm6(35, 17) = 0.3892379999_dp
5965 754 : xab_pm6(35, 18) = 3.2626678944_dp
5966 754 : xab_pm6(35, 19) = 3.3227949142_dp
5967 754 : xab_pm6(35, 20) = 4.0529098511_dp
5968 754 : xab_pm6(35, 21) = 2.0982511044_dp
5969 754 : xab_pm6(35, 22) = 0.8834339976_dp
5970 754 : xab_pm6(35, 23) = 0.6126980186_dp
5971 754 : xab_pm6(35, 24) = 0.2178529948_dp
5972 754 : xab_pm6(35, 25) = 1.1835800409_dp
5973 754 : xab_pm6(35, 26) = 6.0619211197_dp
5974 754 : xab_pm6(35, 27) = 0.4251480103_dp
5975 754 : xab_pm6(35, 28) = 0.6321449876_dp
5976 754 : xab_pm6(35, 29) = 0.7685170174_dp
5977 754 : xab_pm6(35, 30) = 0.7470269799_dp
5978 754 : xab_pm6(35, 31) = 1.2610360384_dp
5979 754 : xab_pm6(35, 32) = 0.6277369857_dp
5980 754 : xab_pm6(35, 33) = 0.5141530037_dp
5981 754 : xab_pm6(35, 34) = 0.3193419874_dp
5982 754 : xab_pm6(35, 35) = 0.6153079867_dp
5983 754 : xab_pm6(36, 1) = 5.1258969307_dp
5984 754 : xab_pm6(36, 2) = 0.6277009845_dp
5985 754 : xab_pm6(36, 3) = 8.7586965561_dp
5986 754 : xab_pm6(36, 4) = 10.2377958298_dp
5987 754 : xab_pm6(36, 5) = 2.9467809200_dp
5988 754 : xab_pm6(36, 6) = 0.6526229978_dp
5989 754 : xab_pm6(36, 7) = 0.1996060014_dp
5990 754 : xab_pm6(36, 8) = 0.0067329998_dp
5991 754 : xab_pm6(36, 9) = 4.1344070435_dp
5992 754 : xab_pm6(36, 10) = 1.4337220192_dp
5993 754 : xab_pm6(36, 11) = 8.3544483185_dp
5994 754 : xab_pm6(36, 12) = 0.8884360194_dp
5995 754 : xab_pm6(36, 13) = 5.0917158127_dp
5996 754 : xab_pm6(36, 14) = 0.5542500019_dp
5997 754 : xab_pm6(36, 17) = 0.5202170014_dp
5998 754 : xab_pm6(36, 18) = 0.5548740029_dp
5999 754 : xab_pm6(36, 19) = 8.6097822189_dp
6000 754 : xab_pm6(36, 20) = 0.8788909912_dp
6001 754 : xab_pm6(36, 35) = 0.3080979884_dp
6002 754 : xab_pm6(36, 36) = 0.0520990007_dp
6003 754 : xab_pm6(37, 1) = 29.8616313934_dp
6004 754 : xab_pm6(37, 2) = 1.8625849485_dp
6005 754 : xab_pm6(37, 5) = 9.0404930115_dp
6006 754 : xab_pm6(37, 6) = 29.9740314484_dp
6007 754 : xab_pm6(37, 7) = 0.0246360004_dp
6008 754 : xab_pm6(37, 8) = 1.1253499985_dp
6009 754 : xab_pm6(37, 9) = 28.8152770996_dp
6010 754 : xab_pm6(37, 10) = 7.7365632057_dp
6011 754 : xab_pm6(37, 13) = 2.9924569130_dp
6012 754 : xab_pm6(37, 16) = 0.9644110203_dp
6013 754 : xab_pm6(37, 17) = 10.3844861984_dp
6014 754 : xab_pm6(37, 18) = 18.4333286285_dp
6015 754 : xab_pm6(37, 35) = 5.1762142181_dp
6016 754 : xab_pm6(37, 36) = 15.3075027466_dp
6017 754 : xab_pm6(37, 37) = 20.1476097107_dp
6018 754 : xab_pm6(38, 1) = 12.9733161926_dp
6019 754 : xab_pm6(38, 6) = 6.6546568871_dp
6020 754 : xab_pm6(38, 7) = 6.8538661003_dp
6021 754 : xab_pm6(38, 8) = 3.5613958836_dp
6022 754 : xab_pm6(38, 9) = 10.9717054367_dp
6023 754 : xab_pm6(38, 14) = 2.7647500038_dp
6024 754 : xab_pm6(38, 15) = 2.5520999432_dp
6025 754 : xab_pm6(38, 16) = 3.1296029091_dp
6026 754 : xab_pm6(38, 17) = 3.7839550972_dp
6027 754 : xab_pm6(38, 22) = 2.8172500134_dp
6028 754 : xab_pm6(38, 35) = 2.7665669918_dp
6029 754 : xab_pm6(38, 38) = 5.3721199036_dp
6030 754 : xab_pm6(39, 1) = 0.6123989820_dp
6031 754 : xab_pm6(39, 6) = 0.5043060184_dp
6032 754 : xab_pm6(39, 7) = 1.6279029846_dp
6033 754 : xab_pm6(39, 8) = 1.7429219484_dp
6034 754 : xab_pm6(39, 9) = 4.4338088036_dp
6035 754 : xab_pm6(39, 13) = 0.5006700158_dp
6036 754 : xab_pm6(39, 14) = 3.2190299034_dp
6037 754 : xab_pm6(39, 15) = 0.5416600108_dp
6038 754 : xab_pm6(39, 16) = 0.3182219863_dp
6039 754 : xab_pm6(39, 17) = 1.1549589634_dp
6040 754 : xab_pm6(39, 35) = 1.0543160439_dp
6041 754 : xab_pm6(39, 39) = 1.6917250156_dp
6042 754 : xab_pm6(40, 1) = 0.5937319994_dp
6043 754 : xab_pm6(40, 6) = 1.9991819859_dp
6044 754 : xab_pm6(40, 7) = 0.9950450063_dp
6045 754 : xab_pm6(40, 8) = 1.0575250387_dp
6046 754 : xab_pm6(40, 9) = 0.8611419797_dp
6047 754 : xab_pm6(40, 13) = 0.8740599751_dp
6048 754 : xab_pm6(40, 14) = 1.7233430147_dp
6049 754 : xab_pm6(40, 15) = 0.7483760118_dp
6050 754 : xab_pm6(40, 16) = 2.4293239117_dp
6051 754 : xab_pm6(40, 17) = 0.4430989921_dp
6052 754 : xab_pm6(40, 35) = 0.8589090109_dp
6053 754 : xab_pm6(40, 40) = 3.0777730942_dp
6054 754 : xab_pm6(41, 1) = 3.6037790775_dp
6055 754 : xab_pm6(41, 6) = 4.5754809380_dp
6056 754 : xab_pm6(41, 7) = 1.2135870457_dp
6057 754 : xab_pm6(41, 8) = 1.1847189665_dp
6058 754 : xab_pm6(41, 9) = 3.6636819839_dp
6059 754 : xab_pm6(41, 11) = 8.2760200500_dp
6060 754 : xab_pm6(41, 15) = 6.2015070915_dp
6061 754 : xab_pm6(41, 16) = 2.4600200653_dp
6062 754 : xab_pm6(41, 17) = 1.8915569782_dp
6063 754 : xab_pm6(41, 19) = 2.0265901089_dp
6064 754 : xab_pm6(41, 35) = 1.9212690592_dp
6065 754 : xab_pm6(41, 41) = 2.1223878860_dp
6066 754 : xab_pm6(42, 1) = 0.9346860051_dp
6067 754 : xab_pm6(42, 6) = 1.1907420158_dp
6068 754 : xab_pm6(42, 7) = 0.6082680225_dp
6069 754 : xab_pm6(42, 8) = 0.5112670064_dp
6070 754 : xab_pm6(42, 9) = 0.6104289889_dp
6071 754 : xab_pm6(42, 11) = 8.2865495682_dp
6072 754 : xab_pm6(42, 15) = 1.5228459835_dp
6073 754 : xab_pm6(42, 16) = 0.8304280043_dp
6074 754 : xab_pm6(42, 17) = 0.4743250012_dp
6075 754 : xab_pm6(42, 19) = 2.1423900127_dp
6076 754 : xab_pm6(42, 24) = 1.7419430017_dp
6077 754 : xab_pm6(42, 35) = 0.2259179950_dp
6078 754 : xab_pm6(42, 42) = 0.6264619827_dp
6079 754 : xab_pm6(43, 1) = 6.3103342056_dp
6080 754 : xab_pm6(43, 6) = 3.9724390507_dp
6081 754 : xab_pm6(43, 7) = 0.7271299958_dp
6082 754 : xab_pm6(43, 8) = 1.0246160030_dp
6083 754 : xab_pm6(43, 9) = 5.8117837906_dp
6084 754 : xab_pm6(43, 16) = 1.4965020418_dp
6085 754 : xab_pm6(43, 17) = 1.6515829563_dp
6086 754 : xab_pm6(43, 32) = 2.1520600319_dp
6087 754 : xab_pm6(43, 34) = 2.2026200294_dp
6088 754 : xab_pm6(43, 35) = 3.8201301098_dp
6089 754 : xab_pm6(44, 1) = 7.1379761696_dp
6090 754 : xab_pm6(44, 6) = 1.1349359751_dp
6091 754 : xab_pm6(44, 7) = 2.3340940475_dp
6092 754 : xab_pm6(44, 8) = 2.9762790203_dp
6093 754 : xab_pm6(44, 9) = 6.9471278191_dp
6094 754 : xab_pm6(44, 14) = 0.8494300246_dp
6095 754 : xab_pm6(44, 15) = 0.0569740012_dp
6096 754 : xab_pm6(44, 16) = 1.0066829920_dp
6097 754 : xab_pm6(44, 17) = 0.1265860051_dp
6098 754 : xab_pm6(44, 32) = 2.1515600681_dp
6099 754 : xab_pm6(44, 34) = 2.2021200657_dp
6100 754 : xab_pm6(44, 35) = 0.6598809958_dp
6101 754 : xab_pm6(44, 44) = 0.0978050008_dp
6102 754 : xab_pm6(45, 1) = 2.3061070442_dp
6103 754 : xab_pm6(45, 6) = 3.4880790710_dp
6104 754 : xab_pm6(45, 7) = 4.0009469986_dp
6105 754 : xab_pm6(45, 8) = 10.2986755371_dp
6106 754 : xab_pm6(45, 9) = 9.0653839111_dp
6107 754 : xab_pm6(45, 14) = 0.8500099778_dp
6108 754 : xab_pm6(45, 15) = 1.0381410122_dp
6109 754 : xab_pm6(45, 16) = 4.8164100647_dp
6110 754 : xab_pm6(45, 17) = 3.5868649483_dp
6111 754 : xab_pm6(45, 32) = 2.1521399021_dp
6112 754 : xab_pm6(45, 34) = 2.2026998997_dp
6113 754 : xab_pm6(45, 35) = 1.5101490021_dp
6114 754 : xab_pm6(45, 45) = 2.0701138973_dp
6115 754 : xab_pm6(46, 1) = 0.4432690144_dp
6116 754 : xab_pm6(46, 6) = 9.8537149429_dp
6117 754 : xab_pm6(46, 7) = 0.2497030050_dp
6118 754 : xab_pm6(46, 8) = 0.2164029926_dp
6119 754 : xab_pm6(46, 9) = 6.9453120232_dp
6120 754 : xab_pm6(46, 13) = 1.0572899580_dp
6121 754 : xab_pm6(46, 14) = 2.2251040936_dp
6122 754 : xab_pm6(46, 15) = 0.0450170003_dp
6123 754 : xab_pm6(46, 16) = 0.2552289963_dp
6124 754 : xab_pm6(46, 17) = 2.9698910713_dp
6125 754 : xab_pm6(46, 35) = 4.6380510330_dp
6126 754 : xab_pm6(46, 46) = 0.0519560017_dp
6127 754 : xab_pm6(47, 1) = 1.9951679707_dp
6128 754 : xab_pm6(47, 6) = 11.3354558945_dp
6129 754 : xab_pm6(47, 7) = 19.8037109375_dp
6130 754 : xab_pm6(47, 8) = 0.1656610072_dp
6131 754 : xab_pm6(47, 9) = 12.6958837509_dp
6132 754 : xab_pm6(47, 13) = 0.8965139985_dp
6133 754 : xab_pm6(47, 15) = 0.0499319993_dp
6134 754 : xab_pm6(47, 16) = 11.1880216599_dp
6135 754 : xab_pm6(47, 17) = 23.7654590607_dp
6136 754 : xab_pm6(47, 35) = 1.7143690586_dp
6137 754 : xab_pm6(47, 47) = 0.5577419996_dp
6138 754 : xab_pm6(48, 1) = 11.9142007828_dp
6139 754 : xab_pm6(48, 6) = 0.6034410000_dp
6140 754 : xab_pm6(48, 7) = 0.1806630045_dp
6141 754 : xab_pm6(48, 8) = 0.9261459708_dp
6142 754 : xab_pm6(48, 9) = 1.3536649942_dp
6143 754 : xab_pm6(48, 14) = 2.2533459663_dp
6144 754 : xab_pm6(48, 16) = 0.3613890111_dp
6145 754 : xab_pm6(48, 17) = 0.1404239982_dp
6146 754 : xab_pm6(48, 35) = 0.2722670138_dp
6147 754 : xab_pm6(48, 48) = 18.6179981232_dp
6148 754 : xab_pm6(49, 1) = 14.9752931595_dp
6149 754 : xab_pm6(49, 6) = 2.1873850822_dp
6150 754 : xab_pm6(49, 7) = 3.3699929714_dp
6151 754 : xab_pm6(49, 8) = 4.1285829544_dp
6152 754 : xab_pm6(49, 9) = 3.7010159492_dp
6153 754 : xab_pm6(49, 16) = 6.3411049843_dp
6154 754 : xab_pm6(49, 17) = 2.3885519505_dp
6155 754 : xab_pm6(49, 31) = 2.4219870567_dp
6156 754 : xab_pm6(49, 33) = 6.2083501816_dp
6157 754 : xab_pm6(49, 34) = 2.3193230629_dp
6158 754 : xab_pm6(49, 35) = 3.7285981178_dp
6159 754 : xab_pm6(49, 49) = 8.0634908676_dp
6160 754 : xab_pm6(50, 1) = 6.5351619720_dp
6161 754 : xab_pm6(50, 6) = 3.3743550777_dp
6162 754 : xab_pm6(50, 7) = 1.3918999434_dp
6163 754 : xab_pm6(50, 8) = 4.3740167618_dp
6164 754 : xab_pm6(50, 9) = 18.5986633301_dp
6165 754 : xab_pm6(50, 16) = 2.3148701191_dp
6166 754 : xab_pm6(50, 17) = 0.8077819943_dp
6167 754 : xab_pm6(50, 32) = 12.3434114456_dp
6168 754 : xab_pm6(50, 34) = 3.0618851185_dp
6169 754 : xab_pm6(50, 35) = 0.6687980294_dp
6170 754 : xab_pm6(50, 50) = 0.2870000005_dp
6171 754 : xab_pm6(51, 1) = 0.7953429818_dp
6172 754 : xab_pm6(51, 6) = 0.5792120099_dp
6173 754 : xab_pm6(51, 7) = 0.0820650011_dp
6174 754 : xab_pm6(51, 8) = 0.6342340112_dp
6175 754 : xab_pm6(51, 9) = 0.6502770185_dp
6176 754 : xab_pm6(51, 13) = 1.6166900396_dp
6177 754 : xab_pm6(51, 14) = 8.7137489319_dp
6178 754 : xab_pm6(51, 16) = 0.3969689906_dp
6179 754 : xab_pm6(51, 17) = 0.1564749926_dp
6180 754 : xab_pm6(51, 25) = 2.2367100716_dp
6181 754 : xab_pm6(51, 27) = 2.2760500908_dp
6182 754 : xab_pm6(51, 35) = 0.1980440021_dp
6183 754 : xab_pm6(51, 43) = 2.2762598991_dp
6184 754 : xab_pm6(51, 44) = 2.2757599354_dp
6185 754 : xab_pm6(51, 45) = 2.2763400078_dp
6186 754 : xab_pm6(51, 49) = 6.6608009338_dp
6187 754 : xab_pm6(51, 51) = 0.7248849869_dp
6188 754 : xab_pm6(52, 1) = 1.8076790571_dp
6189 754 : xab_pm6(52, 6) = 0.9704939723_dp
6190 754 : xab_pm6(52, 7) = 0.3585929871_dp
6191 754 : xab_pm6(52, 8) = 0.3829259872_dp
6192 754 : xab_pm6(52, 9) = 0.2008219957_dp
6193 754 : xab_pm6(52, 13) = 2.1068120003_dp
6194 754 : xab_pm6(52, 15) = 1.1092890501_dp
6195 754 : xab_pm6(52, 16) = 0.9439250231_dp
6196 754 : xab_pm6(52, 17) = 0.2854779959_dp
6197 754 : xab_pm6(52, 30) = 1.7560700178_dp
6198 754 : xab_pm6(52, 32) = 7.0190491676_dp
6199 754 : xab_pm6(52, 33) = 0.6857740283_dp
6200 754 : xab_pm6(52, 34) = 1.1878260374_dp
6201 754 : xab_pm6(52, 35) = 0.3942019939_dp
6202 754 : xab_pm6(52, 48) = 1.0859190226_dp
6203 754 : xab_pm6(52, 49) = 2.0395820141_dp
6204 754 : xab_pm6(52, 50) = 2.9519760609_dp
6205 754 : xab_pm6(52, 52) = 0.6424859762_dp
6206 754 : xab_pm6(53, 1) = 0.9818980098_dp
6207 754 : xab_pm6(53, 2) = 1.6307209730_dp
6208 754 : xab_pm6(53, 3) = 4.1685991287_dp
6209 754 : xab_pm6(53, 4) = 2.3518979549_dp
6210 754 : xab_pm6(53, 5) = 3.1613850594_dp
6211 754 : xab_pm6(53, 6) = 0.8101559877_dp
6212 754 : xab_pm6(53, 7) = 0.2649030089_dp
6213 754 : xab_pm6(53, 8) = 0.8662040234_dp
6214 754 : xab_pm6(53, 9) = 0.3924250007_dp
6215 754 : xab_pm6(53, 10) = 1.5035680532_dp
6216 754 : xab_pm6(53, 11) = 1.9861119986_dp
6217 754 : xab_pm6(53, 12) = 3.2769138813_dp
6218 754 : xab_pm6(53, 13) = 2.9290800095_dp
6219 754 : xab_pm6(53, 14) = 0.7002990246_dp
6220 754 : xab_pm6(53, 15) = 3.0472071171_dp
6221 754 : xab_pm6(53, 16) = 0.7099289894_dp
6222 754 : xab_pm6(53, 17) = 0.3104740083_dp
6223 754 : xab_pm6(53, 18) = 0.3053669930_dp
6224 754 : xab_pm6(53, 19) = 4.8243532181_dp
6225 754 : xab_pm6(53, 20) = 7.6899209023_dp
6226 754 : xab_pm6(53, 21) = 3.1142818928_dp
6227 754 : xab_pm6(53, 22) = 2.4267470837_dp
6228 754 : xab_pm6(53, 23) = 6.1981120110_dp
6229 754 : xab_pm6(53, 24) = 2.5985898972_dp
6230 754 : xab_pm6(53, 25) = 1.1934100389_dp
6231 754 : xab_pm6(53, 26) = 0.5326219797_dp
6232 754 : xab_pm6(53, 27) = 1.1052390337_dp
6233 754 : xab_pm6(53, 28) = 0.0174589995_dp
6234 754 : xab_pm6(53, 29) = 0.0067810002_dp
6235 754 : xab_pm6(53, 30) = 0.9766070247_dp
6236 754 : xab_pm6(53, 31) = 1.2521680593_dp
6237 754 : xab_pm6(53, 32) = 1.3232669830_dp
6238 754 : xab_pm6(53, 33) = 0.3108240068_dp
6239 754 : xab_pm6(53, 35) = 0.4830540121_dp
6240 754 : xab_pm6(53, 36) = 0.2011359930_dp
6241 754 : xab_pm6(53, 37) = 4.0924458504_dp
6242 754 : xab_pm6(53, 38) = 2.1039409637_dp
6243 754 : xab_pm6(53, 39) = 1.0214020014_dp
6244 754 : xab_pm6(53, 40) = 4.5139431953_dp
6245 754 : xab_pm6(53, 41) = 2.3992979527_dp
6246 754 : xab_pm6(53, 42) = 0.1246950030_dp
6247 754 : xab_pm6(53, 43) = 0.1105939969_dp
6248 754 : xab_pm6(53, 44) = 7.8377099037_dp
6249 754 : xab_pm6(53, 45) = 2.3579440117_dp
6250 754 : xab_pm6(53, 46) = 3.5220170021_dp
6251 754 : xab_pm6(53, 47) = 0.0489040017_dp
6252 754 : xab_pm6(53, 48) = 0.3967840075_dp
6253 754 : xab_pm6(53, 49) = 5.9478211403_dp
6254 754 : xab_pm6(53, 50) = 1.7831629515_dp
6255 754 : xab_pm6(53, 51) = 0.3181900084_dp
6256 754 : xab_pm6(53, 52) = 1.1011159420_dp
6257 754 : xab_pm6(53, 53) = 0.5105419755_dp
6258 754 : xab_pm6(54, 1) = 0.7010160089_dp
6259 754 : xab_pm6(54, 2) = 2.5994710922_dp
6260 754 : xab_pm6(54, 3) = 4.5820808411_dp
6261 754 : xab_pm6(54, 4) = 0.6605250239_dp
6262 754 : xab_pm6(54, 5) = 1.1006120443_dp
6263 754 : xab_pm6(54, 6) = 0.8267269731_dp
6264 754 : xab_pm6(54, 7) = 0.9256240129_dp
6265 754 : xab_pm6(54, 8) = 0.0353560001_dp
6266 754 : xab_pm6(54, 9) = 0.0650110021_dp
6267 754 : xab_pm6(54, 10) = 0.2938619852_dp
6268 754 : xab_pm6(54, 11) = 8.3682041168_dp
6269 754 : xab_pm6(54, 12) = 9.7235717773_dp
6270 754 : xab_pm6(54, 13) = 7.4044651985_dp
6271 754 : xab_pm6(54, 14) = 16.0919990540_dp
6272 754 : xab_pm6(54, 17) = 0.4637579918_dp
6273 754 : xab_pm6(54, 18) = 0.0492659993_dp
6274 754 : xab_pm6(54, 19) = 1.2248890400_dp
6275 754 : xab_pm6(54, 20) = 1.7171210051_dp
6276 754 : xab_pm6(54, 35) = 0.4751160145_dp
6277 754 : xab_pm6(54, 36) = 0.0497930013_dp
6278 754 : xab_pm6(54, 37) = 0.9749649763_dp
6279 754 : xab_pm6(54, 53) = 0.1120899990_dp
6280 754 : xab_pm6(54, 54) = 0.3444739878_dp
6281 754 : xab_pm6(55, 1) = 0.0969009995_dp
6282 754 : xab_pm6(55, 5) = 10.3926095963_dp
6283 754 : xab_pm6(55, 6) = 24.5146236420_dp
6284 754 : xab_pm6(55, 7) = 29.7110767365_dp
6285 754 : xab_pm6(55, 8) = 8.1768426895_dp
6286 754 : xab_pm6(55, 9) = 22.2334156036_dp
6287 754 : xab_pm6(55, 15) = 0.5065119863_dp
6288 754 : xab_pm6(55, 16) = 0.0917429999_dp
6289 754 : xab_pm6(55, 17) = 4.5319647789_dp
6290 754 : xab_pm6(55, 35) = 1.6584270000_dp
6291 754 : xab_pm6(55, 53) = 1.0721780062_dp
6292 754 : xab_pm6(55, 55) = 25.3200550079_dp
6293 754 : xab_pm6(56, 1) = 2.0400040150_dp
6294 754 : xab_pm6(56, 6) = 0.1197929978_dp
6295 754 : xab_pm6(56, 7) = 0.2079340070_dp
6296 754 : xab_pm6(56, 8) = 0.3489449918_dp
6297 754 : xab_pm6(56, 9) = 5.5752549171_dp
6298 754 : xab_pm6(56, 13) = 9.5390987396_dp
6299 754 : xab_pm6(56, 14) = 1.2126599550_dp
6300 754 : xab_pm6(56, 16) = 0.2153860033_dp
6301 754 : xab_pm6(56, 17) = 0.1601770073_dp
6302 754 : xab_pm6(56, 22) = 9.4935302734_dp
6303 754 : xab_pm6(56, 35) = 0.8287940025_dp
6304 754 : xab_pm6(56, 53) = 0.8355969787_dp
6305 754 : xab_pm6(56, 56) = 0.3561860025_dp
6306 754 : xab_pm6(57, 1) = 0.6235010028_dp
6307 754 : xab_pm6(57, 6) = 0.1086490005_dp
6308 754 : xab_pm6(57, 7) = 0.1047779992_dp
6309 754 : xab_pm6(57, 8) = 0.5579569936_dp
6310 754 : xab_pm6(57, 9) = 2.4019029140_dp
6311 754 : xab_pm6(57, 13) = 0.5005400181_dp
6312 754 : xab_pm6(57, 14) = 3.2190299034_dp
6313 754 : xab_pm6(57, 15) = 0.5416600108_dp
6314 754 : xab_pm6(57, 16) = 2.6824119091_dp
6315 754 : xab_pm6(57, 17) = 0.2302030027_dp
6316 754 : xab_pm6(57, 35) = 0.2385820001_dp
6317 754 : xab_pm6(57, 53) = 0.2268829942_dp
6318 754 : xab_pm6(57, 57) = 5.1751618385_dp
6319 754 : xab_pm6(64, 1) = 0.1358100027_dp
6320 754 : xab_pm6(64, 6) = 0.0530400015_dp
6321 754 : xab_pm6(64, 7) = 0.2050500065_dp
6322 754 : xab_pm6(64, 8) = 0.1757999957_dp
6323 754 : xab_pm6(64, 9) = 0.3346300125_dp
6324 754 : xab_pm6(64, 13) = 0.5005400181_dp
6325 754 : xab_pm6(64, 14) = 3.2190299034_dp
6326 754 : xab_pm6(64, 15) = 0.5416600108_dp
6327 754 : xab_pm6(64, 16) = 2.6554000378_dp
6328 754 : xab_pm6(64, 17) = 0.0899700001_dp
6329 754 : xab_pm6(64, 35) = 0.2407400012_dp
6330 754 : xab_pm6(64, 53) = 0.2782399952_dp
6331 754 : xab_pm6(64, 64) = 2.6703999043_dp
6332 754 : xab_pm6(71, 1) = 0.7879199982_dp
6333 754 : xab_pm6(71, 6) = 4.4538249969_dp
6334 754 : xab_pm6(71, 7) = 2.8608279228_dp
6335 754 : xab_pm6(71, 8) = 2.9170761108_dp
6336 754 : xab_pm6(71, 15) = 0.5000000000_dp
6337 754 : xab_pm6(71, 17) = 12.7570991516_dp
6338 754 : xab_pm6(71, 35) = 8.6482744217_dp
6339 754 : xab_pm6(71, 53) = 10.0823154449_dp
6340 754 : xab_pm6(72, 1) = 3.4273118973_dp
6341 754 : xab_pm6(72, 5) = 0.6592699885_dp
6342 754 : xab_pm6(72, 6) = 0.3785789907_dp
6343 754 : xab_pm6(72, 7) = 0.6557949781_dp
6344 754 : xab_pm6(72, 8) = 1.0347180367_dp
6345 754 : xab_pm6(72, 9) = 1.6793349981_dp
6346 754 : xab_pm6(72, 12) = 4.3302497864_dp
6347 754 : xab_pm6(72, 13) = 0.6225200295_dp
6348 754 : xab_pm6(72, 14) = 3.3822999001_dp
6349 754 : xab_pm6(72, 15) = 0.5055299997_dp
6350 754 : xab_pm6(72, 16) = 1.6667599678_dp
6351 754 : xab_pm6(72, 17) = 0.7064210176_dp
6352 754 : xab_pm6(72, 20) = 4.3195099831_dp
6353 754 : xab_pm6(72, 33) = 1.2808200121_dp
6354 754 : xab_pm6(72, 35) = 0.6924560070_dp
6355 754 : xab_pm6(72, 53) = 0.8209480047_dp
6356 754 : xab_pm6(72, 56) = 9.0225200653_dp
6357 754 : xab_pm6(72, 72) = 1.0589109659_dp
6358 754 : xab_pm6(73, 1) = 2.8276689053_dp
6359 754 : xab_pm6(73, 6) = 0.8474389911_dp
6360 754 : xab_pm6(73, 7) = 1.0154609680_dp
6361 754 : xab_pm6(73, 8) = 1.7510830164_dp
6362 754 : xab_pm6(73, 9) = 3.1465198994_dp
6363 754 : xab_pm6(73, 11) = 8.2761297226_dp
6364 754 : xab_pm6(73, 15) = 6.2618799210_dp
6365 754 : xab_pm6(73, 16) = 2.9759800434_dp
6366 754 : xab_pm6(73, 17) = 0.5164129734_dp
6367 754 : xab_pm6(73, 19) = 2.0267000198_dp
6368 754 : xab_pm6(73, 35) = 0.7914450169_dp
6369 754 : xab_pm6(73, 53) = 6.5515508652_dp
6370 754 : xab_pm6(73, 73) = 10.9870529175_dp
6371 754 : xab_pm6(74, 1) = 1.8322700262_dp
6372 754 : xab_pm6(74, 6) = 1.1607700586_dp
6373 754 : xab_pm6(74, 7) = 0.4783500135_dp
6374 754 : xab_pm6(74, 8) = 0.3490099907_dp
6375 754 : xab_pm6(74, 9) = 0.2138900012_dp
6376 754 : xab_pm6(74, 11) = 8.2760400772_dp
6377 754 : xab_pm6(74, 15) = 5.9538598061_dp
6378 754 : xab_pm6(74, 16) = 0.4886299968_dp
6379 754 : xab_pm6(74, 17) = 0.2779999971_dp
6380 754 : xab_pm6(74, 19) = 2.0266098976_dp
6381 754 : xab_pm6(74, 35) = 0.3723900020_dp
6382 754 : xab_pm6(74, 53) = 1.0773700476_dp
6383 754 : xab_pm6(74, 74) = 7.4713897705_dp
6384 754 : xab_pm6(75, 1) = 0.3458940089_dp
6385 754 : xab_pm6(75, 6) = 0.6906870008_dp
6386 754 : xab_pm6(75, 7) = 0.4452129900_dp
6387 754 : xab_pm6(75, 8) = 0.6359599829_dp
6388 754 : xab_pm6(75, 9) = 0.5359659791_dp
6389 754 : xab_pm6(75, 14) = 0.8494499922_dp
6390 754 : xab_pm6(75, 15) = 0.9669420123_dp
6391 754 : xab_pm6(75, 16) = 0.0688740015_dp
6392 754 : xab_pm6(75, 17) = 0.1463190019_dp
6393 754 : xab_pm6(75, 32) = 2.1515800953_dp
6394 754 : xab_pm6(75, 34) = 2.2021400928_dp
6395 754 : xab_pm6(75, 35) = 0.2875280082_dp
6396 754 : xab_pm6(75, 51) = 2.2757799625_dp
6397 754 : xab_pm6(75, 53) = 3.5592861176_dp
6398 754 : xab_pm6(75, 75) = 4.4888520241_dp
6399 754 : xab_pm6(76, 1) = 4.3938698769_dp
6400 754 : xab_pm6(76, 6) = 0.4984099865_dp
6401 754 : xab_pm6(76, 7) = 0.0808700025_dp
6402 754 : xab_pm6(76, 8) = 0.1843000054_dp
6403 754 : xab_pm6(76, 9) = 0.1400499940_dp
6404 754 : xab_pm6(76, 11) = 8.2757501602_dp
6405 754 : xab_pm6(76, 15) = 6.0583000183_dp
6406 754 : xab_pm6(76, 16) = 4.1860499382_dp
6407 754 : xab_pm6(76, 17) = 0.3279199898_dp
6408 754 : xab_pm6(76, 19) = 2.0263199806_dp
6409 754 : xab_pm6(76, 35) = 0.3824299872_dp
6410 754 : xab_pm6(76, 53) = 2.1991899014_dp
6411 754 : xab_pm6(76, 76) = 0.8304399848_dp
6412 754 : xab_pm6(77, 1) = 0.0580470003_dp
6413 754 : xab_pm6(77, 6) = 0.1150470003_dp
6414 754 : xab_pm6(77, 7) = 8.5186395645_dp
6415 754 : xab_pm6(77, 8) = 9.6254024506_dp
6416 754 : xab_pm6(77, 9) = 1.4996390343_dp
6417 754 : xab_pm6(77, 11) = 8.2758302689_dp
6418 754 : xab_pm6(77, 15) = 6.2846698761_dp
6419 754 : xab_pm6(77, 16) = 4.1357321739_dp
6420 754 : xab_pm6(77, 17) = 0.2589159906_dp
6421 754 : xab_pm6(77, 19) = 2.0264000893_dp
6422 754 : xab_pm6(77, 35) = 0.1718789935_dp
6423 754 : xab_pm6(77, 53) = 1.4971480370_dp
6424 754 : xab_pm6(77, 77) = 11.1751928329_dp
6425 754 : xab_pm6(78, 1) = 8.9240150452_dp
6426 754 : xab_pm6(78, 6) = 3.4934029579_dp
6427 754 : xab_pm6(78, 7) = 0.5407299995_dp
6428 754 : xab_pm6(78, 8) = 0.4877560139_dp
6429 754 : xab_pm6(78, 9) = 5.6170139313_dp
6430 754 : xab_pm6(78, 13) = 1.0569299459_dp
6431 754 : xab_pm6(78, 14) = 0.0999900028_dp
6432 754 : xab_pm6(78, 15) = 0.2337120026_dp
6433 754 : xab_pm6(78, 16) = 2.2242629528_dp
6434 754 : xab_pm6(78, 17) = 0.3410010040_dp
6435 754 : xab_pm6(78, 35) = 0.5203610063_dp
6436 754 : xab_pm6(78, 53) = 4.6012477875_dp
6437 754 : xab_pm6(78, 78) = 9.0102519989_dp
6438 754 : xab_pm6(79, 1) = 2.6052830219_dp
6439 754 : xab_pm6(79, 6) = 21.4856338501_dp
6440 754 : xab_pm6(79, 7) = 0.2220589966_dp
6441 754 : xab_pm6(79, 8) = 0.0771920010_dp
6442 754 : xab_pm6(79, 9) = 9.5943841934_dp
6443 754 : xab_pm6(79, 13) = 1.0571399927_dp
6444 754 : xab_pm6(79, 15) = 0.0670010000_dp
6445 754 : xab_pm6(79, 16) = 21.6191444397_dp
6446 754 : xab_pm6(79, 17) = 2.2577021122_dp
6447 754 : xab_pm6(79, 35) = 0.0042369999_dp
6448 754 : xab_pm6(79, 53) = 0.0088160001_dp
6449 754 : xab_pm6(79, 79) = 0.0130909998_dp
6450 754 : xab_pm6(80, 1) = 0.7993990183_dp
6451 754 : xab_pm6(80, 6) = 0.1471280009_dp
6452 754 : xab_pm6(80, 7) = 0.0502399988_dp
6453 754 : xab_pm6(80, 8) = 0.2407200038_dp
6454 754 : xab_pm6(80, 9) = 0.1138269976_dp
6455 754 : xab_pm6(80, 14) = 3.6807401180_dp
6456 754 : xab_pm6(80, 15) = 0.2149509937_dp
6457 754 : xab_pm6(80, 16) = 0.3473829925_dp
6458 754 : xab_pm6(80, 17) = 0.0536600016_dp
6459 754 : xab_pm6(80, 22) = 2.9572000504_dp
6460 754 : xab_pm6(80, 35) = 0.1723629981_dp
6461 754 : xab_pm6(80, 52) = 0.2127320021_dp
6462 754 : xab_pm6(80, 53) = 0.3420580029_dp
6463 754 : xab_pm6(80, 80) = 0.4232760072_dp
6464 754 : xab_pm6(81, 1) = 0.1382050067_dp
6465 754 : xab_pm6(81, 5) = 10.5043382645_dp
6466 754 : xab_pm6(81, 6) = 0.5828949809_dp
6467 754 : xab_pm6(81, 7) = 0.1588120013_dp
6468 754 : xab_pm6(81, 8) = 0.6369060278_dp
6469 754 : xab_pm6(81, 9) = 0.2261659950_dp
6470 754 : xab_pm6(81, 16) = 0.3034259975_dp
6471 754 : xab_pm6(81, 17) = 0.1620370001_dp
6472 754 : xab_pm6(81, 35) = 0.2968359888_dp
6473 754 : xab_pm6(81, 53) = 0.4300329983_dp
6474 754 : xab_pm6(81, 81) = 9.5351266861_dp
6475 754 : xab_pm6(82, 1) = 0.8400959969_dp
6476 754 : xab_pm6(82, 3) = 1.2850639820_dp
6477 754 : xab_pm6(82, 5) = 1.1381570101_dp
6478 754 : xab_pm6(82, 6) = 0.4046559930_dp
6479 754 : xab_pm6(82, 7) = 0.3357869983_dp
6480 754 : xab_pm6(82, 8) = 0.7825059891_dp
6481 754 : xab_pm6(82, 9) = 8.3685617447_dp
6482 754 : xab_pm6(82, 15) = 5.0331997871_dp
6483 754 : xab_pm6(82, 16) = 0.1751500070_dp
6484 754 : xab_pm6(82, 17) = 0.1648139954_dp
6485 754 : xab_pm6(82, 23) = 1.0000000000_dp
6486 754 : xab_pm6(82, 24) = 1.0291099548_dp
6487 754 : xab_pm6(82, 30) = 1.0000000000_dp
6488 754 : xab_pm6(82, 34) = 0.1111949980_dp
6489 754 : xab_pm6(82, 35) = 0.1482290030_dp
6490 754 : xab_pm6(82, 41) = 1.0000000000_dp
6491 754 : xab_pm6(82, 42) = 5.0000000000_dp
6492 754 : xab_pm6(82, 52) = 0.8090419769_dp
6493 754 : xab_pm6(82, 53) = 0.2674260139_dp
6494 754 : xab_pm6(82, 82) = 2.3623430729_dp
6495 754 : xab_pm6(83, 1) = 1.3974620104_dp
6496 754 : xab_pm6(83, 3) = 0.6953200102_dp
6497 754 : xab_pm6(83, 6) = 0.5761790276_dp
6498 754 : xab_pm6(83, 7) = 0.1527380049_dp
6499 754 : xab_pm6(83, 8) = 0.3330419958_dp
6500 754 : xab_pm6(83, 9) = 1.0353239775_dp
6501 754 : xab_pm6(83, 16) = 0.6209970117_dp
6502 754 : xab_pm6(83, 17) = 0.3268710077_dp
6503 754 : xab_pm6(83, 34) = 0.6512079835_dp
6504 754 : xab_pm6(83, 35) = 0.3811700046_dp
6505 754 : xab_pm6(83, 53) = 0.8623769879_dp
6506 754 : xab_pm6(83, 83) = 1.1682139635_dp
6507 :
6508 754 : aab_pm6(1, 1) = 3.5409419537_dp
6509 754 : aab_pm6(2, 1) = 2.9898810387_dp
6510 754 : aab_pm6(2, 2) = 3.7835590839_dp
6511 754 : aab_pm6(3, 1) = 2.1362650394_dp
6512 754 : aab_pm6(3, 2) = 3.1124029160_dp
6513 754 : aab_pm6(3, 3) = 4.7146739960_dp
6514 754 : aab_pm6(4, 1) = 2.4754180908_dp
6515 754 : aab_pm6(4, 2) = 3.3067018986_dp
6516 754 : aab_pm6(4, 3) = 2.2367279530_dp
6517 754 : aab_pm6(4, 4) = 1.4999070168_dp
6518 754 : aab_pm6(5, 1) = 2.6152310371_dp
6519 754 : aab_pm6(5, 2) = 3.1631400585_dp
6520 754 : aab_pm6(5, 3) = 3.7593970299_dp
6521 754 : aab_pm6(5, 4) = 1.8889980316_dp
6522 754 : aab_pm6(5, 5) = 3.3186240196_dp
6523 754 : aab_pm6(6, 1) = 1.0278060000_dp
6524 754 : aab_pm6(6, 2) = 3.0427050591_dp
6525 754 : aab_pm6(6, 3) = 3.2418739796_dp
6526 754 : aab_pm6(6, 4) = 4.2128820419_dp
6527 754 : aab_pm6(6, 5) = 2.9190070629_dp
6528 754 : aab_pm6(6, 6) = 2.6137130260_dp
6529 754 : aab_pm6(7, 1) = 0.9694060087_dp
6530 754 : aab_pm6(7, 2) = 2.8143389225_dp
6531 754 : aab_pm6(7, 3) = 2.6406230927_dp
6532 754 : aab_pm6(7, 4) = 2.5808949471_dp
6533 754 : aab_pm6(7, 5) = 2.4770040512_dp
6534 754 : aab_pm6(7, 6) = 2.6861081123_dp
6535 754 : aab_pm6(7, 7) = 2.5745019913_dp
6536 754 : aab_pm6(8, 1) = 1.2609419823_dp
6537 754 : aab_pm6(8, 2) = 3.6537749767_dp
6538 754 : aab_pm6(8, 3) = 2.5844419003_dp
6539 754 : aab_pm6(8, 4) = 3.0518670082_dp
6540 754 : aab_pm6(8, 5) = 2.6953508854_dp
6541 754 : aab_pm6(8, 6) = 2.8896069527_dp
6542 754 : aab_pm6(8, 7) = 2.7842919827_dp
6543 754 : aab_pm6(8, 8) = 2.6239979267_dp
6544 754 : aab_pm6(9, 1) = 3.1367399693_dp
6545 754 : aab_pm6(9, 2) = 2.8565430641_dp
6546 754 : aab_pm6(9, 3) = 3.0439009666_dp
6547 754 : aab_pm6(9, 4) = 3.7269229889_dp
6548 754 : aab_pm6(9, 5) = 2.8238370419_dp
6549 754 : aab_pm6(9, 6) = 3.0276000500_dp
6550 754 : aab_pm6(9, 7) = 2.8566460609_dp
6551 754 : aab_pm6(9, 8) = 3.0154440403_dp
6552 754 : aab_pm6(9, 9) = 3.1757590771_dp
6553 754 : aab_pm6(10, 1) = 5.9996800423_dp
6554 754 : aab_pm6(10, 2) = 3.6777579784_dp
6555 754 : aab_pm6(10, 3) = 2.1936659813_dp
6556 754 : aab_pm6(10, 4) = 1.3165880442_dp
6557 754 : aab_pm6(10, 5) = 2.7561900616_dp
6558 754 : aab_pm6(10, 6) = 3.4411880970_dp
6559 754 : aab_pm6(10, 7) = 4.4263701439_dp
6560 754 : aab_pm6(10, 8) = 2.8895869255_dp
6561 754 : aab_pm6(10, 9) = 3.6756110191_dp
6562 754 : aab_pm6(10, 10) = 3.9745669365_dp
6563 754 : aab_pm6(11, 1) = 0.5003259778_dp
6564 754 : aab_pm6(11, 2) = 1.7030290365_dp
6565 754 : aab_pm6(11, 3) = 1.2672990561_dp
6566 754 : aab_pm6(11, 4) = 1.2554800510_dp
6567 754 : aab_pm6(11, 5) = 1.5699609518_dp
6568 754 : aab_pm6(11, 6) = 2.1960499287_dp
6569 754 : aab_pm6(11, 7) = 2.4943840504_dp
6570 754 : aab_pm6(11, 8) = 1.9814490080_dp
6571 754 : aab_pm6(11, 9) = 2.6195509434_dp
6572 754 : aab_pm6(11, 10) = 1.7742359638_dp
6573 754 : aab_pm6(11, 11) = 0.4464350045_dp
6574 754 : aab_pm6(12, 1) = 2.6515939236_dp
6575 754 : aab_pm6(12, 2) = 2.2106029987_dp
6576 754 : aab_pm6(12, 3) = 1.1843800545_dp
6577 754 : aab_pm6(12, 4) = 1.5575909615_dp
6578 754 : aab_pm6(12, 5) = 2.5274410248_dp
6579 754 : aab_pm6(12, 6) = 3.0409460068_dp
6580 754 : aab_pm6(12, 7) = 2.0791249275_dp
6581 754 : aab_pm6(12, 8) = 2.2515199184_dp
6582 754 : aab_pm6(12, 9) = 3.3622078896_dp
6583 754 : aab_pm6(12, 10) = 2.0316760540_dp
6584 754 : aab_pm6(12, 11) = 1.5067729950_dp
6585 754 : aab_pm6(12, 12) = 1.0935729742_dp
6586 754 : aab_pm6(13, 1) = 2.0259959698_dp
6587 754 : aab_pm6(13, 2) = 2.2558300495_dp
6588 754 : aab_pm6(13, 3) = 1.5815930367_dp
6589 754 : aab_pm6(13, 4) = 1.9382369518_dp
6590 754 : aab_pm6(13, 5) = 2.0595688820_dp
6591 754 : aab_pm6(13, 6) = 2.2674400806_dp
6592 754 : aab_pm6(13, 7) = 2.0097539425_dp
6593 754 : aab_pm6(13, 8) = 2.4986600876_dp
6594 754 : aab_pm6(13, 9) = 3.0842580795_dp
6595 754 : aab_pm6(13, 10) = 2.4478690624_dp
6596 754 : aab_pm6(13, 11) = 1.2028709650_dp
6597 754 : aab_pm6(13, 12) = 1.9725300074_dp
6598 754 : aab_pm6(13, 13) = 1.3877140284_dp
6599 754 : aab_pm6(14, 1) = 1.8969500065_dp
6600 754 : aab_pm6(14, 2) = 2.0404980183_dp
6601 754 : aab_pm6(14, 3) = 1.7896089554_dp
6602 754 : aab_pm6(14, 4) = 1.2631319761_dp
6603 754 : aab_pm6(14, 5) = 1.9826530218_dp
6604 754 : aab_pm6(14, 6) = 1.9844980240_dp
6605 754 : aab_pm6(14, 7) = 1.8189879656_dp
6606 754 : aab_pm6(14, 8) = 1.9235999584_dp
6607 754 : aab_pm6(14, 9) = 2.1310279369_dp
6608 754 : aab_pm6(14, 10) = 2.8677840233_dp
6609 754 : aab_pm6(14, 11) = 2.0076150894_dp
6610 754 : aab_pm6(14, 12) = 3.1397490501_dp
6611 754 : aab_pm6(14, 13) = 1.8999999762_dp
6612 754 : aab_pm6(14, 14) = 1.3289999962_dp
6613 754 : aab_pm6(15, 1) = 1.9265370369_dp
6614 754 : aab_pm6(15, 2) = 2.0931580067_dp
6615 754 : aab_pm6(15, 3) = 1.3945440054_dp
6616 754 : aab_pm6(15, 4) = 1.8000700474_dp
6617 754 : aab_pm6(15, 5) = 1.9231679440_dp
6618 754 : aab_pm6(15, 6) = 1.9946529865_dp
6619 754 : aab_pm6(15, 7) = 2.1470420361_dp
6620 754 : aab_pm6(15, 8) = 2.2207679749_dp
6621 754 : aab_pm6(15, 9) = 2.2343559265_dp
6622 754 : aab_pm6(15, 10) = 2.2190361023_dp
6623 754 : aab_pm6(15, 11) = 1.5003199577_dp
6624 754 : aab_pm6(15, 12) = 1.3837729692_dp
6625 754 : aab_pm6(15, 13) = 1.9807269573_dp
6626 754 : aab_pm6(15, 14) = 3.3134660721_dp
6627 754 : aab_pm6(15, 15) = 1.5057920218_dp
6628 754 : aab_pm6(16, 1) = 2.2159750462_dp
6629 754 : aab_pm6(16, 2) = 1.9591490030_dp
6630 754 : aab_pm6(16, 3) = 2.2942750454_dp
6631 754 : aab_pm6(16, 4) = 2.7817358971_dp
6632 754 : aab_pm6(16, 5) = 2.4036960602_dp
6633 754 : aab_pm6(16, 6) = 2.2103049755_dp
6634 754 : aab_pm6(16, 7) = 2.2899899483_dp
6635 754 : aab_pm6(16, 8) = 2.3832890987_dp
6636 754 : aab_pm6(16, 9) = 2.1871860027_dp
6637 754 : aab_pm6(16, 10) = 2.7870581150_dp
6638 754 : aab_pm6(16, 11) = 1.4008500576_dp
6639 754 : aab_pm6(16, 12) = 1.5001629591_dp
6640 754 : aab_pm6(16, 13) = 1.9767049551_dp
6641 754 : aab_pm6(16, 14) = 1.8859159946_dp
6642 754 : aab_pm6(16, 15) = 1.5953249931_dp
6643 754 : aab_pm6(16, 16) = 1.7945560217_dp
6644 754 : aab_pm6(17, 1) = 2.4028859138_dp
6645 754 : aab_pm6(17, 2) = 1.6716769934_dp
6646 754 : aab_pm6(17, 3) = 2.7830009460_dp
6647 754 : aab_pm6(17, 4) = 2.8226759434_dp
6648 754 : aab_pm6(17, 5) = 2.2593228817_dp
6649 754 : aab_pm6(17, 6) = 2.1621971130_dp
6650 754 : aab_pm6(17, 7) = 2.1721339226_dp
6651 754 : aab_pm6(17, 8) = 2.3232359886_dp
6652 754 : aab_pm6(17, 9) = 2.3132700920_dp
6653 754 : aab_pm6(17, 10) = 1.7031509876_dp
6654 754 : aab_pm6(17, 11) = 1.8164290190_dp
6655 754 : aab_pm6(17, 12) = 2.3918058872_dp
6656 754 : aab_pm6(17, 13) = 2.1259388924_dp
6657 754 : aab_pm6(17, 14) = 1.6849780083_dp
6658 754 : aab_pm6(17, 15) = 1.4683059454_dp
6659 754 : aab_pm6(17, 16) = 1.7154350281_dp
6660 754 : aab_pm6(17, 17) = 1.8232389688_dp
6661 754 : aab_pm6(18, 1) = 4.0561671257_dp
6662 754 : aab_pm6(18, 2) = 2.7165620327_dp
6663 754 : aab_pm6(18, 3) = 3.1228950024_dp
6664 754 : aab_pm6(18, 4) = 3.0440070629_dp
6665 754 : aab_pm6(18, 5) = 2.4154710770_dp
6666 754 : aab_pm6(18, 6) = 1.4713089466_dp
6667 754 : aab_pm6(18, 7) = 2.3268051147_dp
6668 754 : aab_pm6(18, 8) = 2.2406730652_dp
6669 754 : aab_pm6(18, 9) = 3.9206581116_dp
6670 754 : aab_pm6(18, 10) = 2.9637470245_dp
6671 754 : aab_pm6(18, 11) = 2.1676769257_dp
6672 754 : aab_pm6(18, 12) = 2.0926640034_dp
6673 754 : aab_pm6(18, 13) = 2.6451649666_dp
6674 754 : aab_pm6(18, 14) = 1.7803499699_dp
6675 754 : aab_pm6(18, 15) = 4.3725161552_dp
6676 754 : aab_pm6(18, 16) = 2.0493979454_dp
6677 754 : aab_pm6(18, 17) = 2.5544490814_dp
6678 754 : aab_pm6(18, 18) = 2.3064320087_dp
6679 754 : aab_pm6(19, 1) = 0.6481729746_dp
6680 754 : aab_pm6(19, 2) = 1.4185010195_dp
6681 754 : aab_pm6(19, 3) = 1.0364869833_dp
6682 754 : aab_pm6(19, 4) = 1.9318879843_dp
6683 754 : aab_pm6(19, 5) = 2.0317680836_dp
6684 754 : aab_pm6(19, 6) = 2.2417569160_dp
6685 754 : aab_pm6(19, 7) = 2.3258590698_dp
6686 754 : aab_pm6(19, 8) = 1.5085710287_dp
6687 754 : aab_pm6(19, 9) = 3.1828169823_dp
6688 754 : aab_pm6(19, 10) = 1.1380209923_dp
6689 754 : aab_pm6(19, 11) = 0.8843070269_dp
6690 754 : aab_pm6(19, 12) = 0.8848099709_dp
6691 754 : aab_pm6(19, 13) = 1.9760760069_dp
6692 754 : aab_pm6(19, 14) = 1.6759300232_dp
6693 754 : aab_pm6(19, 15) = 1.4437379837_dp
6694 754 : aab_pm6(19, 16) = 2.5121560097_dp
6695 754 : aab_pm6(19, 17) = 1.6221630573_dp
6696 754 : aab_pm6(19, 18) = 2.3028030396_dp
6697 754 : aab_pm6(19, 19) = 1.4355139732_dp
6698 754 : aab_pm6(20, 1) = 2.1418590546_dp
6699 754 : aab_pm6(20, 2) = 1.7198469639_dp
6700 754 : aab_pm6(20, 5) = 1.7000099421_dp
6701 754 : aab_pm6(20, 6) = 1.0353050232_dp
6702 754 : aab_pm6(20, 7) = 2.3866000175_dp
6703 754 : aab_pm6(20, 8) = 3.2638969421_dp
6704 754 : aab_pm6(20, 9) = 2.6450529099_dp
6705 754 : aab_pm6(20, 10) = 0.9545300007_dp
6706 754 : aab_pm6(20, 11) = 3.1071040630_dp
6707 754 : aab_pm6(20, 12) = 2.2997999191_dp
6708 754 : aab_pm6(20, 13) = 1.6125650406_dp
6709 754 : aab_pm6(20, 14) = 1.2187880278_dp
6710 754 : aab_pm6(20, 15) = 1.0241420269_dp
6711 754 : aab_pm6(20, 16) = 0.9581710100_dp
6712 754 : aab_pm6(20, 17) = 2.3833909035_dp
6713 754 : aab_pm6(20, 18) = 1.0348809958_dp
6714 754 : aab_pm6(20, 19) = 1.1191999912_dp
6715 754 : aab_pm6(20, 20) = 1.8896739483_dp
6716 754 : aab_pm6(21, 1) = 1.1794849634_dp
6717 754 : aab_pm6(21, 6) = 2.6304900646_dp
6718 754 : aab_pm6(21, 7) = 2.2700040340_dp
6719 754 : aab_pm6(21, 8) = 2.2565159798_dp
6720 754 : aab_pm6(21, 9) = 3.1079850197_dp
6721 754 : aab_pm6(21, 13) = 1.0035500526_dp
6722 754 : aab_pm6(21, 14) = 2.0168700218_dp
6723 754 : aab_pm6(21, 15) = 0.8681650162_dp
6724 754 : aab_pm6(21, 16) = 0.4229390025_dp
6725 754 : aab_pm6(21, 17) = 2.1414740086_dp
6726 754 : aab_pm6(21, 21) = 1.1328380108_dp
6727 754 : aab_pm6(22, 1) = 0.8326690197_dp
6728 754 : aab_pm6(22, 5) = 1.6287100315_dp
6729 754 : aab_pm6(22, 6) = 1.5979729891_dp
6730 754 : aab_pm6(22, 7) = 1.6786860228_dp
6731 754 : aab_pm6(22, 8) = 1.7891180515_dp
6732 754 : aab_pm6(22, 9) = 2.3070869446_dp
6733 754 : aab_pm6(22, 12) = 1.9113399982_dp
6734 754 : aab_pm6(22, 13) = 1.3694859743_dp
6735 754 : aab_pm6(22, 14) = 2.8560380936_dp
6736 754 : aab_pm6(22, 15) = 2.1519289017_dp
6737 754 : aab_pm6(22, 16) = 1.8464390039_dp
6738 754 : aab_pm6(22, 17) = 1.4610340595_dp
6739 754 : aab_pm6(22, 20) = 2.0000000000_dp
6740 754 : aab_pm6(22, 22) = 2.6485970020_dp
6741 754 : aab_pm6(23, 1) = 1.2801330090_dp
6742 754 : aab_pm6(23, 6) = 2.7898550034_dp
6743 754 : aab_pm6(23, 7) = 1.6075400114_dp
6744 754 : aab_pm6(23, 8) = 1.6239730120_dp
6745 754 : aab_pm6(23, 9) = 1.8251600266_dp
6746 754 : aab_pm6(23, 11) = 2.5510098934_dp
6747 754 : aab_pm6(23, 15) = 2.5491540432_dp
6748 754 : aab_pm6(23, 16) = 2.7041239738_dp
6749 754 : aab_pm6(23, 17) = 1.6885290146_dp
6750 754 : aab_pm6(23, 19) = 4.5213599205_dp
6751 754 : aab_pm6(23, 23) = 4.8323907852_dp
6752 754 : aab_pm6(24, 1) = 0.8826609850_dp
6753 754 : aab_pm6(24, 6) = 3.6567540169_dp
6754 754 : aab_pm6(24, 7) = 3.0291860104_dp
6755 754 : aab_pm6(24, 8) = 2.5000000000_dp
6756 754 : aab_pm6(24, 9) = 2.7165210247_dp
6757 754 : aab_pm6(24, 11) = 2.2950561047_dp
6758 754 : aab_pm6(24, 14) = 1.8607599735_dp
6759 754 : aab_pm6(24, 15) = 1.6953829527_dp
6760 754 : aab_pm6(24, 16) = 2.2609779835_dp
6761 754 : aab_pm6(24, 17) = 2.1526179314_dp
6762 754 : aab_pm6(24, 19) = 2.0000000000_dp
6763 754 : aab_pm6(24, 24) = 4.6554188728_dp
6764 754 : aab_pm6(25, 1) = 2.3099400997_dp
6765 754 : aab_pm6(25, 6) = 3.0007500648_dp
6766 754 : aab_pm6(25, 7) = 2.9214699268_dp
6767 754 : aab_pm6(25, 8) = 2.5775399208_dp
6768 754 : aab_pm6(25, 9) = 2.7919499874_dp
6769 754 : aab_pm6(25, 13) = 1.7683600187_dp
6770 754 : aab_pm6(25, 14) = 1.9379589558_dp
6771 754 : aab_pm6(25, 15) = 1.9470200539_dp
6772 754 : aab_pm6(25, 16) = 2.4825100899_dp
6773 754 : aab_pm6(25, 17) = 1.6570099592_dp
6774 754 : aab_pm6(25, 20) = 1.4914400578_dp
6775 754 : aab_pm6(25, 25) = 2.6654200554_dp
6776 754 : aab_pm6(26, 1) = 0.8544880152_dp
6777 754 : aab_pm6(26, 6) = 3.9913430214_dp
6778 754 : aab_pm6(26, 7) = 2.5004858971_dp
6779 754 : aab_pm6(26, 8) = 1.7263129950_dp
6780 754 : aab_pm6(26, 9) = 4.2947068214_dp
6781 754 : aab_pm6(26, 15) = 2.5675339699_dp
6782 754 : aab_pm6(26, 16) = 0.9889910221_dp
6783 754 : aab_pm6(26, 17) = 1.2297929525_dp
6784 754 : aab_pm6(26, 19) = 2.0000000000_dp
6785 754 : aab_pm6(26, 26) = 2.7207849026_dp
6786 754 : aab_pm6(27, 1) = 2.9665179253_dp
6787 754 : aab_pm6(27, 6) = 3.7162330151_dp
6788 754 : aab_pm6(27, 7) = 3.6186380386_dp
6789 754 : aab_pm6(27, 8) = 3.7269110680_dp
6790 754 : aab_pm6(27, 9) = 3.9563469887_dp
6791 754 : aab_pm6(27, 14) = 2.4698050022_dp
6792 754 : aab_pm6(27, 15) = 1.1525050402_dp
6793 754 : aab_pm6(27, 16) = 2.4292550087_dp
6794 754 : aab_pm6(27, 17) = 3.2174971104_dp
6795 754 : aab_pm6(27, 27) = 3.2881660461_dp
6796 754 : aab_pm6(28, 1) = 2.6352798939_dp
6797 754 : aab_pm6(28, 6) = 4.2855129242_dp
6798 754 : aab_pm6(28, 7) = 3.8452150822_dp
6799 754 : aab_pm6(28, 8) = 2.9372320175_dp
6800 754 : aab_pm6(28, 9) = 3.4402410984_dp
6801 754 : aab_pm6(28, 14) = 2.0688810349_dp
6802 754 : aab_pm6(28, 15) = 3.2602829933_dp
6803 754 : aab_pm6(28, 16) = 2.0027520657_dp
6804 754 : aab_pm6(28, 17) = 2.2005119324_dp
6805 754 : aab_pm6(28, 28) = 1.0979599953_dp
6806 754 : aab_pm6(29, 1) = 2.3353590965_dp
6807 754 : aab_pm6(29, 6) = 4.6387729645_dp
6808 754 : aab_pm6(29, 7) = 4.2143368721_dp
6809 754 : aab_pm6(29, 8) = 3.9599509239_dp
6810 754 : aab_pm6(29, 9) = 4.4788317680_dp
6811 754 : aab_pm6(29, 15) = 0.2106399983_dp
6812 754 : aab_pm6(29, 16) = 0.2731119990_dp
6813 754 : aab_pm6(29, 17) = 2.7765309811_dp
6814 754 : aab_pm6(29, 29) = 3.6168460846_dp
6815 754 : aab_pm6(30, 1) = 1.9878909588_dp
6816 754 : aab_pm6(30, 6) = 1.8023270369_dp
6817 754 : aab_pm6(30, 7) = 1.8445789814_dp
6818 754 : aab_pm6(30, 8) = 2.3350539207_dp
6819 754 : aab_pm6(30, 9) = 2.4100210667_dp
6820 754 : aab_pm6(30, 14) = 1.8320579529_dp
6821 754 : aab_pm6(30, 15) = 1.2204799652_dp
6822 754 : aab_pm6(30, 16) = 1.4550000429_dp
6823 754 : aab_pm6(30, 17) = 1.6251759529_dp
6824 754 : aab_pm6(30, 20) = 1.1191799641_dp
6825 754 : aab_pm6(30, 30) = 0.9290000200_dp
6826 754 : aab_pm6(31, 1) = 1.8473500013_dp
6827 754 : aab_pm6(31, 6) = 2.3254098892_dp
6828 754 : aab_pm6(31, 7) = 2.1218199730_dp
6829 754 : aab_pm6(31, 8) = 2.3483469486_dp
6830 754 : aab_pm6(31, 9) = 2.6798689365_dp
6831 754 : aab_pm6(31, 14) = 1.9137799740_dp
6832 754 : aab_pm6(31, 15) = 2.9796500206_dp
6833 754 : aab_pm6(31, 16) = 2.2321081161_dp
6834 754 : aab_pm6(31, 17) = 2.0247099400_dp
6835 754 : aab_pm6(31, 31) = 1.3346430063_dp
6836 754 : aab_pm6(32, 1) = 2.2067930698_dp
6837 754 : aab_pm6(32, 6) = 2.2574689388_dp
6838 754 : aab_pm6(32, 7) = 1.9882260561_dp
6839 754 : aab_pm6(32, 8) = 2.1394131184_dp
6840 754 : aab_pm6(32, 9) = 2.3847770691_dp
6841 754 : aab_pm6(32, 14) = 0.2997210026_dp
6842 754 : aab_pm6(32, 15) = 2.4692909718_dp
6843 754 : aab_pm6(32, 16) = 2.0245881081_dp
6844 754 : aab_pm6(32, 17) = 1.7712279558_dp
6845 754 : aab_pm6(32, 25) = 2.3828339577_dp
6846 754 : aab_pm6(32, 27) = 2.8526101112_dp
6847 754 : aab_pm6(32, 32) = 2.0190000534_dp
6848 754 : aab_pm6(33, 1) = 1.9935270548_dp
6849 754 : aab_pm6(33, 6) = 1.8550690413_dp
6850 754 : aab_pm6(33, 7) = 1.4965430498_dp
6851 754 : aab_pm6(33, 8) = 2.0039501190_dp
6852 754 : aab_pm6(33, 9) = 2.0125830173_dp
6853 754 : aab_pm6(33, 13) = 1.1527860165_dp
6854 754 : aab_pm6(33, 14) = 1.9155999422_dp
6855 754 : aab_pm6(33, 16) = 1.9543679953_dp
6856 754 : aab_pm6(33, 17) = 1.6910699606_dp
6857 754 : aab_pm6(33, 22) = 1.9329110384_dp
6858 754 : aab_pm6(33, 27) = 3.3681399822_dp
6859 754 : aab_pm6(33, 30) = 1.4591300488_dp
6860 754 : aab_pm6(33, 31) = 1.7309770584_dp
6861 754 : aab_pm6(33, 33) = 1.5882639885_dp
6862 754 : aab_pm6(34, 1) = 2.0350680351_dp
6863 754 : aab_pm6(34, 6) = 2.3871181011_dp
6864 754 : aab_pm6(34, 7) = 1.9377640486_dp
6865 754 : aab_pm6(34, 8) = 2.4842629433_dp
6866 754 : aab_pm6(34, 9) = 2.3021800518_dp
6867 754 : aab_pm6(34, 14) = 1.5298169851_dp
6868 754 : aab_pm6(34, 15) = 1.0481829643_dp
6869 754 : aab_pm6(34, 16) = 1.4796060324_dp
6870 754 : aab_pm6(34, 17) = 2.1288609505_dp
6871 754 : aab_pm6(34, 25) = 2.6480379105_dp
6872 754 : aab_pm6(34, 27) = 2.5234498978_dp
6873 754 : aab_pm6(34, 30) = 1.1862419844_dp
6874 754 : aab_pm6(34, 32) = 2.6690568924_dp
6875 754 : aab_pm6(34, 33) = 1.6652799845_dp
6876 754 : aab_pm6(34, 34) = 1.7958940268_dp
6877 754 : aab_pm6(35, 1) = 2.1928029060_dp
6878 754 : aab_pm6(35, 2) = 2.1282749176_dp
6879 754 : aab_pm6(35, 3) = 2.0744409561_dp
6880 754 : aab_pm6(35, 4) = 2.3671460152_dp
6881 754 : aab_pm6(35, 5) = 2.3078899384_dp
6882 754 : aab_pm6(35, 6) = 2.0150859356_dp
6883 754 : aab_pm6(35, 7) = 4.2249011993_dp
6884 754 : aab_pm6(35, 8) = 2.2830460072_dp
6885 754 : aab_pm6(35, 9) = 2.0317649841_dp
6886 754 : aab_pm6(35, 10) = 2.4641718864_dp
6887 754 : aab_pm6(35, 11) = 1.6222180128_dp
6888 754 : aab_pm6(35, 12) = 2.1956970692_dp
6889 754 : aab_pm6(35, 13) = 1.8941409588_dp
6890 754 : aab_pm6(35, 14) = 1.5708249807_dp
6891 754 : aab_pm6(35, 15) = 1.4021389484_dp
6892 754 : aab_pm6(35, 16) = 1.5098739862_dp
6893 754 : aab_pm6(35, 17) = 1.7103309631_dp
6894 754 : aab_pm6(35, 18) = 2.4508008957_dp
6895 754 : aab_pm6(35, 19) = 1.6160930395_dp
6896 754 : aab_pm6(35, 20) = 2.0784049034_dp
6897 754 : aab_pm6(35, 21) = 1.7934859991_dp
6898 754 : aab_pm6(35, 22) = 1.6748470068_dp
6899 754 : aab_pm6(35, 23) = 1.9029040337_dp
6900 754 : aab_pm6(35, 24) = 1.5660279989_dp
6901 754 : aab_pm6(35, 25) = 2.2838199139_dp
6902 754 : aab_pm6(35, 26) = 3.6417820454_dp
6903 754 : aab_pm6(35, 27) = 2.6326880455_dp
6904 754 : aab_pm6(35, 28) = 2.7721359730_dp
6905 754 : aab_pm6(35, 29) = 5.8264069557_dp
6906 754 : aab_pm6(35, 30) = 1.4161200523_dp
6907 754 : aab_pm6(35, 31) = 1.8191050291_dp
6908 754 : aab_pm6(35, 32) = 1.6023659706_dp
6909 754 : aab_pm6(35, 33) = 1.5201699734_dp
6910 754 : aab_pm6(35, 34) = 1.4837130308_dp
6911 754 : aab_pm6(35, 35) = 1.7581460476_dp
6912 754 : aab_pm6(36, 1) = 3.7704529762_dp
6913 754 : aab_pm6(36, 2) = 1.9969429970_dp
6914 754 : aab_pm6(36, 3) = 3.3145620823_dp
6915 754 : aab_pm6(36, 4) = 3.2530479431_dp
6916 754 : aab_pm6(36, 5) = 2.3631689548_dp
6917 754 : aab_pm6(36, 6) = 2.0767381191_dp
6918 754 : aab_pm6(36, 7) = 1.6440520287_dp
6919 754 : aab_pm6(36, 8) = 0.2922999859_dp
6920 754 : aab_pm6(36, 9) = 3.4523210526_dp
6921 754 : aab_pm6(36, 10) = 2.8136789799_dp
6922 754 : aab_pm6(36, 11) = 2.4805979729_dp
6923 754 : aab_pm6(36, 12) = 1.3914870024_dp
6924 754 : aab_pm6(36, 13) = 2.4671308994_dp
6925 754 : aab_pm6(36, 14) = 1.7640999556_dp
6926 754 : aab_pm6(36, 17) = 1.8849740028_dp
6927 754 : aab_pm6(36, 18) = 1.9951250553_dp
6928 754 : aab_pm6(36, 19) = 2.1824870110_dp
6929 754 : aab_pm6(36, 20) = 1.3051970005_dp
6930 754 : aab_pm6(36, 35) = 1.5290060043_dp
6931 754 : aab_pm6(36, 36) = 1.1353189945_dp
6932 754 : aab_pm6(37, 1) = 2.4435560703_dp
6933 754 : aab_pm6(37, 2) = 1.2707409859_dp
6934 754 : aab_pm6(37, 5) = 5.5322389603_dp
6935 754 : aab_pm6(37, 6) = 2.7658300400_dp
6936 754 : aab_pm6(37, 7) = 0.7610470057_dp
6937 754 : aab_pm6(37, 8) = 1.3349080086_dp
6938 754 : aab_pm6(37, 9) = 3.6381220818_dp
6939 754 : aab_pm6(37, 10) = 2.2675909996_dp
6940 754 : aab_pm6(37, 13) = 0.7987740040_dp
6941 754 : aab_pm6(37, 16) = 1.3031840324_dp
6942 754 : aab_pm6(37, 17) = 2.2744109631_dp
6943 754 : aab_pm6(37, 18) = 2.5109770298_dp
6944 754 : aab_pm6(37, 35) = 1.7977659702_dp
6945 754 : aab_pm6(37, 36) = 2.2687530518_dp
6946 754 : aab_pm6(37, 37) = 1.1808179617_dp
6947 754 : aab_pm6(38, 1) = 2.1059141159_dp
6948 754 : aab_pm6(38, 6) = 1.9866880178_dp
6949 754 : aab_pm6(38, 7) = 2.1836290359_dp
6950 754 : aab_pm6(38, 8) = 2.1383988857_dp
6951 754 : aab_pm6(38, 9) = 3.0506660938_dp
6952 754 : aab_pm6(38, 14) = 2.9697799683_dp
6953 754 : aab_pm6(38, 15) = 2.7891499996_dp
6954 754 : aab_pm6(38, 16) = 1.5981060266_dp
6955 754 : aab_pm6(38, 17) = 1.8541899920_dp
6956 754 : aab_pm6(38, 22) = 2.8800299168_dp
6957 754 : aab_pm6(38, 35) = 1.5243159533_dp
6958 754 : aab_pm6(38, 38) = 1.0000400543_dp
6959 754 : aab_pm6(39, 1) = 1.1890530586_dp
6960 754 : aab_pm6(39, 6) = 1.3360940218_dp
6961 754 : aab_pm6(39, 7) = 1.7787959576_dp
6962 754 : aab_pm6(39, 8) = 1.8510299921_dp
6963 754 : aab_pm6(39, 9) = 2.6480460167_dp
6964 754 : aab_pm6(39, 13) = 1.0034999847_dp
6965 754 : aab_pm6(39, 14) = 2.0168199539_dp
6966 754 : aab_pm6(39, 15) = 0.9544500113_dp
6967 754 : aab_pm6(39, 16) = 0.9716879725_dp
6968 754 : aab_pm6(39, 17) = 1.6301519871_dp
6969 754 : aab_pm6(39, 35) = 1.4012080431_dp
6970 754 : aab_pm6(39, 39) = 1.0126810074_dp
6971 754 : aab_pm6(40, 1) = 1.3797030449_dp
6972 754 : aab_pm6(40, 6) = 2.0294270515_dp
6973 754 : aab_pm6(40, 7) = 1.7070829868_dp
6974 754 : aab_pm6(40, 8) = 1.7095700502_dp
6975 754 : aab_pm6(40, 9) = 1.9009250402_dp
6976 754 : aab_pm6(40, 13) = 1.2706199884_dp
6977 754 : aab_pm6(40, 14) = 1.7508330345_dp
6978 754 : aab_pm6(40, 15) = 1.0918580294_dp
6979 754 : aab_pm6(40, 16) = 2.1297609806_dp
6980 754 : aab_pm6(40, 17) = 1.3288350105_dp
6981 754 : aab_pm6(40, 35) = 1.4468679428_dp
6982 754 : aab_pm6(40, 40) = 3.8659679890_dp
6983 754 : aab_pm6(41, 1) = 2.5059120655_dp
6984 754 : aab_pm6(41, 6) = 2.6210119724_dp
6985 754 : aab_pm6(41, 7) = 2.0238630772_dp
6986 754 : aab_pm6(41, 8) = 2.0494890213_dp
6987 754 : aab_pm6(41, 9) = 3.0031569004_dp
6988 754 : aab_pm6(41, 11) = 2.5510098934_dp
6989 754 : aab_pm6(41, 15) = 2.2216079235_dp
6990 754 : aab_pm6(41, 16) = 2.2494819164_dp
6991 754 : aab_pm6(41, 17) = 2.2152750492_dp
6992 754 : aab_pm6(41, 19) = 4.5213599205_dp
6993 754 : aab_pm6(41, 35) = 2.0066781044_dp
6994 754 : aab_pm6(41, 41) = 1.7279410362_dp
6995 754 : aab_pm6(42, 1) = 2.0357480049_dp
6996 754 : aab_pm6(42, 6) = 2.1986720562_dp
6997 754 : aab_pm6(42, 7) = 1.8694750071_dp
6998 754 : aab_pm6(42, 8) = 1.7554240227_dp
6999 754 : aab_pm6(42, 9) = 2.2025930882_dp
7000 754 : aab_pm6(42, 11) = 2.4407699108_dp
7001 754 : aab_pm6(42, 15) = 1.8504409790_dp
7002 754 : aab_pm6(42, 16) = 1.9396580458_dp
7003 754 : aab_pm6(42, 17) = 1.7833620310_dp
7004 754 : aab_pm6(42, 19) = 3.9394199848_dp
7005 754 : aab_pm6(42, 24) = 2.6746160984_dp
7006 754 : aab_pm6(42, 35) = 1.2833340168_dp
7007 754 : aab_pm6(42, 42) = 2.0342540741_dp
7008 754 : aab_pm6(43, 1) = 2.8303449154_dp
7009 754 : aab_pm6(43, 6) = 3.1983261108_dp
7010 754 : aab_pm6(43, 7) = 2.3154170513_dp
7011 754 : aab_pm6(43, 8) = 2.4051899910_dp
7012 754 : aab_pm6(43, 9) = 3.6048150063_dp
7013 754 : aab_pm6(43, 16) = 2.4634010792_dp
7014 754 : aab_pm6(43, 17) = 2.5720429420_dp
7015 754 : aab_pm6(43, 32) = 2.8528199196_dp
7016 754 : aab_pm6(43, 34) = 2.5236599445_dp
7017 754 : aab_pm6(43, 35) = 2.8282639980_dp
7018 754 : aab_pm6(44, 1) = 2.8928990364_dp
7019 754 : aab_pm6(44, 6) = 2.7848329544_dp
7020 754 : aab_pm6(44, 7) = 3.0555040836_dp
7021 754 : aab_pm6(44, 8) = 3.1349399090_dp
7022 754 : aab_pm6(44, 9) = 3.8787109852_dp
7023 754 : aab_pm6(44, 14) = 2.7759099007_dp
7024 754 : aab_pm6(44, 15) = 0.2989160120_dp
7025 754 : aab_pm6(44, 16) = 2.5080759525_dp
7026 754 : aab_pm6(44, 17) = 1.7598830462_dp
7027 754 : aab_pm6(44, 32) = 2.8523199558_dp
7028 754 : aab_pm6(44, 34) = 2.5231599808_dp
7029 754 : aab_pm6(44, 35) = 2.5847349167_dp
7030 754 : aab_pm6(44, 44) = 0.5720559955_dp
7031 754 : aab_pm6(45, 1) = 3.1041650772_dp
7032 754 : aab_pm6(45, 6) = 3.4159910679_dp
7033 754 : aab_pm6(45, 7) = 3.5854620934_dp
7034 754 : aab_pm6(45, 8) = 3.9278299809_dp
7035 754 : aab_pm6(45, 9) = 4.0516538620_dp
7036 754 : aab_pm6(45, 14) = 2.7764899731_dp
7037 754 : aab_pm6(45, 15) = 2.3346068859_dp
7038 754 : aab_pm6(45, 16) = 3.1540060043_dp
7039 754 : aab_pm6(45, 17) = 3.3001298904_dp
7040 754 : aab_pm6(45, 32) = 2.8529000282_dp
7041 754 : aab_pm6(45, 34) = 2.5237400532_dp
7042 754 : aab_pm6(45, 35) = 2.9280819893_dp
7043 754 : aab_pm6(45, 45) = 2.4973280430_dp
7044 754 : aab_pm6(46, 1) = 2.1837608814_dp
7045 754 : aab_pm6(46, 6) = 4.7771921158_dp
7046 754 : aab_pm6(46, 7) = 2.3280460835_dp
7047 754 : aab_pm6(46, 8) = 2.1548669338_dp
7048 754 : aab_pm6(46, 9) = 4.2373118401_dp
7049 754 : aab_pm6(46, 13) = 1.5727200508_dp
7050 754 : aab_pm6(46, 14) = 2.9481999874_dp
7051 754 : aab_pm6(46, 15) = 0.8036299944_dp
7052 754 : aab_pm6(46, 16) = 2.1778008938_dp
7053 754 : aab_pm6(46, 17) = 3.8712430000_dp
7054 754 : aab_pm6(46, 35) = 5.9948787689_dp
7055 754 : aab_pm6(46, 46) = 1.0643750429_dp
7056 754 : aab_pm6(47, 1) = 2.8959360123_dp
7057 754 : aab_pm6(47, 6) = 4.4043359756_dp
7058 754 : aab_pm6(47, 7) = 4.6598711014_dp
7059 754 : aab_pm6(47, 8) = 1.8938740492_dp
7060 754 : aab_pm6(47, 9) = 4.6284232140_dp
7061 754 : aab_pm6(47, 13) = 1.9287999868_dp
7062 754 : aab_pm6(47, 15) = 6.0000061989_dp
7063 754 : aab_pm6(47, 16) = 3.6531209946_dp
7064 754 : aab_pm6(47, 17) = 4.4411759377_dp
7065 754 : aab_pm6(47, 35) = 3.6774909496_dp
7066 754 : aab_pm6(47, 47) = 2.1276450157_dp
7067 754 : aab_pm6(48, 1) = 2.6287479401_dp
7068 754 : aab_pm6(48, 6) = 1.4256780148_dp
7069 754 : aab_pm6(48, 7) = 0.9704229832_dp
7070 754 : aab_pm6(48, 8) = 1.6966730356_dp
7071 754 : aab_pm6(48, 9) = 2.3121349812_dp
7072 754 : aab_pm6(48, 14) = 1.3712249994_dp
7073 754 : aab_pm6(48, 16) = 1.1822019815_dp
7074 754 : aab_pm6(48, 17) = 0.9435470104_dp
7075 754 : aab_pm6(48, 35) = 1.0014510155_dp
7076 754 : aab_pm6(48, 48) = 1.5640439987_dp
7077 754 : aab_pm6(49, 1) = 3.0641438961_dp
7078 754 : aab_pm6(49, 6) = 2.1892719269_dp
7079 754 : aab_pm6(49, 7) = 2.4698679447_dp
7080 754 : aab_pm6(49, 8) = 2.6620950699_dp
7081 754 : aab_pm6(49, 9) = 2.9487969875_dp
7082 754 : aab_pm6(49, 16) = 2.5421309471_dp
7083 754 : aab_pm6(49, 17) = 2.2334051132_dp
7084 754 : aab_pm6(49, 31) = 1.6288700104_dp
7085 754 : aab_pm6(49, 33) = 2.2995519638_dp
7086 754 : aab_pm6(49, 34) = 1.9065719843_dp
7087 754 : aab_pm6(49, 35) = 2.2579569817_dp
7088 754 : aab_pm6(49, 49) = 2.0732409954_dp
7089 754 : aab_pm6(50, 1) = 2.6489100456_dp
7090 754 : aab_pm6(50, 6) = 2.4405379295_dp
7091 754 : aab_pm6(50, 7) = 2.0855889320_dp
7092 754 : aab_pm6(50, 8) = 2.7272601128_dp
7093 754 : aab_pm6(50, 9) = 3.7242860794_dp
7094 754 : aab_pm6(50, 16) = 2.1315419674_dp
7095 754 : aab_pm6(50, 17) = 1.7715220451_dp
7096 754 : aab_pm6(50, 32) = 2.5246329308_dp
7097 754 : aab_pm6(50, 34) = 2.1273770332_dp
7098 754 : aab_pm6(50, 35) = 1.5350890160_dp
7099 754 : aab_pm6(50, 50) = 0.9210000038_dp
7100 754 : aab_pm6(51, 1) = 1.5712720156_dp
7101 754 : aab_pm6(51, 6) = 1.6962059736_dp
7102 754 : aab_pm6(51, 7) = 0.6761149764_dp
7103 754 : aab_pm6(51, 8) = 1.8463840485_dp
7104 754 : aab_pm6(51, 9) = 2.1829218864_dp
7105 754 : aab_pm6(51, 13) = 1.4226410389_dp
7106 754 : aab_pm6(51, 14) = 2.6865899563_dp
7107 754 : aab_pm6(51, 16) = 1.4188369513_dp
7108 754 : aab_pm6(51, 17) = 1.1172870398_dp
7109 754 : aab_pm6(51, 25) = 2.4003200531_dp
7110 754 : aab_pm6(51, 27) = 2.2046298981_dp
7111 754 : aab_pm6(51, 35) = 1.0639159679_dp
7112 754 : aab_pm6(51, 43) = 2.2048499584_dp
7113 754 : aab_pm6(51, 44) = 2.2043499947_dp
7114 754 : aab_pm6(51, 45) = 2.2049300671_dp
7115 754 : aab_pm6(51, 49) = 2.1419329643_dp
7116 754 : aab_pm6(51, 51) = 1.3485349417_dp
7117 754 : aab_pm6(52, 1) = 2.0391299725_dp
7118 754 : aab_pm6(52, 6) = 1.9928159714_dp
7119 754 : aab_pm6(52, 7) = 1.7222690582_dp
7120 754 : aab_pm6(52, 8) = 1.8530639410_dp
7121 754 : aab_pm6(52, 9) = 1.9985760450_dp
7122 754 : aab_pm6(52, 13) = 1.3875410557_dp
7123 754 : aab_pm6(52, 15) = 1.4537179470_dp
7124 754 : aab_pm6(52, 16) = 1.8301700354_dp
7125 754 : aab_pm6(52, 17) = 1.3002599478_dp
7126 754 : aab_pm6(52, 30) = 1.2189290524_dp
7127 754 : aab_pm6(52, 32) = 2.3423719406_dp
7128 754 : aab_pm6(52, 33) = 1.1892529726_dp
7129 754 : aab_pm6(52, 34) = 1.5660079718_dp
7130 754 : aab_pm6(52, 35) = 1.2509399652_dp
7131 754 : aab_pm6(52, 48) = 1.3072619438_dp
7132 754 : aab_pm6(52, 49) = 1.5409879684_dp
7133 754 : aab_pm6(52, 50) = 1.7639410496_dp
7134 754 : aab_pm6(52, 52) = 1.1649780273_dp
7135 754 : aab_pm6(53, 1) = 2.1399130821_dp
7136 754 : aab_pm6(53, 2) = 2.1729838848_dp
7137 754 : aab_pm6(53, 3) = 2.1212511063_dp
7138 754 : aab_pm6(53, 4) = 2.2880229950_dp
7139 754 : aab_pm6(53, 5) = 2.6676049232_dp
7140 754 : aab_pm6(53, 6) = 2.0687100887_dp
7141 754 : aab_pm6(53, 7) = 1.6775180101_dp
7142 754 : aab_pm6(53, 8) = 2.2889189720_dp
7143 754 : aab_pm6(53, 9) = 2.2035799026_dp
7144 754 : aab_pm6(53, 10) = 2.4144148827_dp
7145 754 : aab_pm6(53, 11) = 1.4030900002_dp
7146 754 : aab_pm6(53, 12) = 2.0451369286_dp
7147 754 : aab_pm6(53, 13) = 1.8160680532_dp
7148 754 : aab_pm6(53, 14) = 1.5595790148_dp
7149 754 : aab_pm6(53, 15) = 2.1315929890_dp
7150 754 : aab_pm6(53, 16) = 1.8551100492_dp
7151 754 : aab_pm6(53, 17) = 1.5741610527_dp
7152 754 : aab_pm6(53, 18) = 1.5765869617_dp
7153 754 : aab_pm6(53, 19) = 1.5397139788_dp
7154 754 : aab_pm6(53, 20) = 2.1964900494_dp
7155 754 : aab_pm6(53, 21) = 1.8148839474_dp
7156 754 : aab_pm6(53, 22) = 1.9334690571_dp
7157 754 : aab_pm6(53, 23) = 2.6835200787_dp
7158 754 : aab_pm6(53, 24) = 2.6342239380_dp
7159 754 : aab_pm6(53, 25) = 2.2665998936_dp
7160 754 : aab_pm6(53, 26) = 1.9128290415_dp
7161 754 : aab_pm6(53, 27) = 3.2352039814_dp
7162 754 : aab_pm6(53, 28) = 1.0853430033_dp
7163 754 : aab_pm6(53, 29) = 0.8343049884_dp
7164 754 : aab_pm6(53, 30) = 1.3947620392_dp
7165 754 : aab_pm6(53, 31) = 1.6717289686_dp
7166 754 : aab_pm6(53, 32) = 1.8174250126_dp
7167 754 : aab_pm6(53, 33) = 1.2452620268_dp
7168 754 : aab_pm6(53, 35) = 1.5793759823_dp
7169 754 : aab_pm6(53, 36) = 1.2385740280_dp
7170 754 : aab_pm6(53, 37) = 1.4326750040_dp
7171 754 : aab_pm6(53, 38) = 1.2620420456_dp
7172 754 : aab_pm6(53, 39) = 1.2791099548_dp
7173 754 : aab_pm6(53, 40) = 1.9951820374_dp
7174 754 : aab_pm6(53, 41) = 1.9672509432_dp
7175 754 : aab_pm6(53, 42) = 0.9484609962_dp
7176 754 : aab_pm6(53, 43) = 1.2923120260_dp
7177 754 : aab_pm6(53, 44) = 3.9532029629_dp
7178 754 : aab_pm6(53, 45) = 3.7081699371_dp
7179 754 : aab_pm6(53, 46) = 5.1445441246_dp
7180 754 : aab_pm6(53, 47) = 2.5931611061_dp
7181 754 : aab_pm6(53, 48) = 0.9962379932_dp
7182 754 : aab_pm6(53, 49) = 2.3517580032_dp
7183 754 : aab_pm6(53, 50) = 1.8556330204_dp
7184 754 : aab_pm6(53, 51) = 1.1553150415_dp
7185 754 : aab_pm6(53, 52) = 1.4939509630_dp
7186 754 : aab_pm6(53, 53) = 1.5199249983_dp
7187 754 : aab_pm6(54, 1) = 1.3568609953_dp
7188 754 : aab_pm6(54, 2) = 2.4978320599_dp
7189 754 : aab_pm6(54, 3) = 2.4668951035_dp
7190 754 : aab_pm6(54, 4) = 6.0000028610_dp
7191 754 : aab_pm6(54, 5) = 5.0519571304_dp
7192 754 : aab_pm6(54, 6) = 1.7044399977_dp
7193 754 : aab_pm6(54, 7) = 1.9329520464_dp
7194 754 : aab_pm6(54, 8) = 0.8392329812_dp
7195 754 : aab_pm6(54, 9) = 1.1288119555_dp
7196 754 : aab_pm6(54, 10) = 1.3302019835_dp
7197 754 : aab_pm6(54, 11) = 2.1030030251_dp
7198 754 : aab_pm6(54, 12) = 2.6984140873_dp
7199 754 : aab_pm6(54, 13) = 2.4120390415_dp
7200 754 : aab_pm6(54, 14) = 3.0870599747_dp
7201 754 : aab_pm6(54, 17) = 1.5463960171_dp
7202 754 : aab_pm6(54, 18) = 0.5915200114_dp
7203 754 : aab_pm6(54, 19) = 1.1712499857_dp
7204 754 : aab_pm6(54, 20) = 1.5106530190_dp
7205 754 : aab_pm6(54, 35) = 1.4396179914_dp
7206 754 : aab_pm6(54, 36) = 0.5515609980_dp
7207 754 : aab_pm6(54, 37) = 1.0878230333_dp
7208 754 : aab_pm6(54, 53) = 0.7991549969_dp
7209 754 : aab_pm6(54, 54) = 1.2447619438_dp
7210 754 : aab_pm6(55, 1) = 0.2648819983_dp
7211 754 : aab_pm6(55, 5) = 1.4871100187_dp
7212 754 : aab_pm6(55, 6) = 2.1471040249_dp
7213 754 : aab_pm6(55, 7) = 2.4465320110_dp
7214 754 : aab_pm6(55, 8) = 2.0851390362_dp
7215 754 : aab_pm6(55, 9) = 2.8341000080_dp
7216 754 : aab_pm6(55, 15) = 2.9249529839_dp
7217 754 : aab_pm6(55, 16) = 0.2894119918_dp
7218 754 : aab_pm6(55, 17) = 1.6736630201_dp
7219 754 : aab_pm6(55, 35) = 1.1671890020_dp
7220 754 : aab_pm6(55, 53) = 0.9195619822_dp
7221 754 : aab_pm6(55, 55) = 1.1708430052_dp
7222 754 : aab_pm6(56, 1) = 6.0001349449_dp
7223 754 : aab_pm6(56, 6) = 0.7706260085_dp
7224 754 : aab_pm6(56, 7) = 1.1482330561_dp
7225 754 : aab_pm6(56, 8) = 1.2830179930_dp
7226 754 : aab_pm6(56, 9) = 3.0006179810_dp
7227 754 : aab_pm6(56, 13) = 2.1059238911_dp
7228 754 : aab_pm6(56, 14) = 1.2404199839_dp
7229 754 : aab_pm6(56, 16) = 0.7051879764_dp
7230 754 : aab_pm6(56, 17) = 1.0710439682_dp
7231 754 : aab_pm6(56, 22) = 2.1760399342_dp
7232 754 : aab_pm6(56, 35) = 1.1903460026_dp
7233 754 : aab_pm6(56, 53) = 0.9825279713_dp
7234 754 : aab_pm6(56, 56) = 0.3392690122_dp
7235 754 : aab_pm6(57, 1) = 0.8336669803_dp
7236 754 : aab_pm6(57, 6) = 0.6048690081_dp
7237 754 : aab_pm6(57, 7) = 0.7588809729_dp
7238 754 : aab_pm6(57, 8) = 1.3183330297_dp
7239 754 : aab_pm6(57, 9) = 2.3793349266_dp
7240 754 : aab_pm6(57, 13) = 1.0035099983_dp
7241 754 : aab_pm6(57, 14) = 2.0168199539_dp
7242 754 : aab_pm6(57, 15) = 0.9544500113_dp
7243 754 : aab_pm6(57, 16) = 1.8341289759_dp
7244 754 : aab_pm6(57, 17) = 0.9937530160_dp
7245 754 : aab_pm6(57, 35) = 0.7581840158_dp
7246 754 : aab_pm6(57, 53) = 0.5926659703_dp
7247 754 : aab_pm6(57, 57) = 4.2480669022_dp
7248 754 : aab_pm6(64, 1) = 0.3908700049_dp
7249 754 : aab_pm6(64, 6) = 0.4468699992_dp
7250 754 : aab_pm6(64, 7) = 1.1594099998_dp
7251 754 : aab_pm6(64, 8) = 0.8620399833_dp
7252 754 : aab_pm6(64, 9) = 1.4979799986_dp
7253 754 : aab_pm6(64, 13) = 1.0035099983_dp
7254 754 : aab_pm6(64, 14) = 2.0168199539_dp
7255 754 : aab_pm6(64, 15) = 0.9544500113_dp
7256 754 : aab_pm6(64, 16) = 2.0039300919_dp
7257 754 : aab_pm6(64, 17) = 0.8068100214_dp
7258 754 : aab_pm6(64, 35) = 0.7158100009_dp
7259 754 : aab_pm6(64, 53) = 0.5853599906_dp
7260 754 : aab_pm6(64, 64) = 3.3481800556_dp
7261 754 : aab_pm6(71, 1) = 1.4157899618_dp
7262 754 : aab_pm6(71, 6) = 2.3128130436_dp
7263 754 : aab_pm6(71, 7) = 2.1413021088_dp
7264 754 : aab_pm6(71, 8) = 2.1924860477_dp
7265 754 : aab_pm6(71, 15) = 5.6188201904_dp
7266 754 : aab_pm6(71, 17) = 2.7536358833_dp
7267 754 : aab_pm6(71, 35) = 2.3226180077_dp
7268 754 : aab_pm6(71, 53) = 2.2483479977_dp
7269 754 : aab_pm6(72, 1) = 1.4237879515_dp
7270 754 : aab_pm6(72, 5) = 1.6334999800_dp
7271 754 : aab_pm6(72, 6) = 1.0021940470_dp
7272 754 : aab_pm6(72, 7) = 1.3324099779_dp
7273 754 : aab_pm6(72, 8) = 1.6332889795_dp
7274 754 : aab_pm6(72, 9) = 2.2908029556_dp
7275 754 : aab_pm6(72, 12) = 1.9113500118_dp
7276 754 : aab_pm6(72, 13) = 0.9491500258_dp
7277 754 : aab_pm6(72, 14) = 2.1893000603_dp
7278 754 : aab_pm6(72, 15) = 1.2312200069_dp
7279 754 : aab_pm6(72, 16) = 2.3271100521_dp
7280 754 : aab_pm6(72, 17) = 1.2971169949_dp
7281 754 : aab_pm6(72, 20) = 2.0545001030_dp
7282 754 : aab_pm6(72, 33) = 1.7994999886_dp
7283 754 : aab_pm6(72, 35) = 1.0907590389_dp
7284 754 : aab_pm6(72, 53) = 1.0140960217_dp
7285 754 : aab_pm6(72, 56) = 2.2648301125_dp
7286 754 : aab_pm6(72, 72) = 0.5441439748_dp
7287 754 : aab_pm6(73, 1) = 2.2880139351_dp
7288 754 : aab_pm6(73, 6) = 1.8389489651_dp
7289 754 : aab_pm6(73, 7) = 2.0536789894_dp
7290 754 : aab_pm6(73, 8) = 2.4126288891_dp
7291 754 : aab_pm6(73, 9) = 3.1073899269_dp
7292 754 : aab_pm6(73, 11) = 2.5511200428_dp
7293 754 : aab_pm6(73, 15) = 2.5137999058_dp
7294 754 : aab_pm6(73, 16) = 2.2467229366_dp
7295 754 : aab_pm6(73, 17) = 1.6088049412_dp
7296 754 : aab_pm6(73, 19) = 4.5214700699_dp
7297 754 : aab_pm6(73, 35) = 1.6403759718_dp
7298 754 : aab_pm6(73, 53) = 2.4010529518_dp
7299 754 : aab_pm6(73, 73) = 2.0828630924_dp
7300 754 : aab_pm6(74, 1) = 2.1308801174_dp
7301 754 : aab_pm6(74, 6) = 2.0974800587_dp
7302 754 : aab_pm6(74, 7) = 1.5960400105_dp
7303 754 : aab_pm6(74, 8) = 1.3590199947_dp
7304 754 : aab_pm6(74, 9) = 1.4460500479_dp
7305 754 : aab_pm6(74, 11) = 2.5510299206_dp
7306 754 : aab_pm6(74, 15) = 2.3380599022_dp
7307 754 : aab_pm6(74, 16) = 1.5425699949_dp
7308 754 : aab_pm6(74, 17) = 1.3106900454_dp
7309 754 : aab_pm6(74, 19) = 4.5213799477_dp
7310 754 : aab_pm6(74, 35) = 1.2932599783_dp
7311 754 : aab_pm6(74, 53) = 1.5735700130_dp
7312 754 : aab_pm6(74, 74) = 2.9408700466_dp
7313 754 : aab_pm6(75, 1) = 1.6345000267_dp
7314 754 : aab_pm6(75, 6) = 2.3062849045_dp
7315 754 : aab_pm6(75, 7) = 1.9183319807_dp
7316 754 : aab_pm6(75, 8) = 1.9677469730_dp
7317 754 : aab_pm6(75, 9) = 2.1542189121_dp
7318 754 : aab_pm6(75, 14) = 2.7759299278_dp
7319 754 : aab_pm6(75, 15) = 1.8041679859_dp
7320 754 : aab_pm6(75, 16) = 1.0839190483_dp
7321 754 : aab_pm6(75, 17) = 1.4338749647_dp
7322 754 : aab_pm6(75, 32) = 2.8523399830_dp
7323 754 : aab_pm6(75, 34) = 2.5231699944_dp
7324 754 : aab_pm6(75, 35) = 1.6030600071_dp
7325 754 : aab_pm6(75, 51) = 2.2043600082_dp
7326 754 : aab_pm6(75, 53) = 2.6101191044_dp
7327 754 : aab_pm6(75, 75) = 6.0002579689_dp
7328 754 : aab_pm6(76, 1) = 3.4041800499_dp
7329 754 : aab_pm6(76, 6) = 2.3364999294_dp
7330 754 : aab_pm6(76, 7) = 1.1430900097_dp
7331 754 : aab_pm6(76, 8) = 1.3503600359_dp
7332 754 : aab_pm6(76, 9) = 1.5076199770_dp
7333 754 : aab_pm6(76, 11) = 2.5507400036_dp
7334 754 : aab_pm6(76, 15) = 2.8360900879_dp
7335 754 : aab_pm6(76, 16) = 2.8094999790_dp
7336 754 : aab_pm6(76, 17) = 1.8330700397_dp
7337 754 : aab_pm6(76, 19) = 4.5210900307_dp
7338 754 : aab_pm6(76, 35) = 1.7668800354_dp
7339 754 : aab_pm6(76, 53) = 2.2037599087_dp
7340 754 : aab_pm6(76, 76) = 2.0216300488_dp
7341 754 : aab_pm6(77, 1) = 1.0339000225_dp
7342 754 : aab_pm6(77, 6) = 1.6902949810_dp
7343 754 : aab_pm6(77, 7) = 3.9345080853_dp
7344 754 : aab_pm6(77, 8) = 3.7482719421_dp
7345 754 : aab_pm6(77, 9) = 2.9827990532_dp
7346 754 : aab_pm6(77, 11) = 2.5508201122_dp
7347 754 : aab_pm6(77, 15) = 2.7140600681_dp
7348 754 : aab_pm6(77, 16) = 3.2048339844_dp
7349 754 : aab_pm6(77, 17) = 2.0097699165_dp
7350 754 : aab_pm6(77, 19) = 4.5211701393_dp
7351 754 : aab_pm6(77, 35) = 2.0381419659_dp
7352 754 : aab_pm6(77, 53) = 3.4109139442_dp
7353 754 : aab_pm6(77, 77) = 5.7716631889_dp
7354 754 : aab_pm6(78, 1) = 4.0011978149_dp
7355 754 : aab_pm6(78, 6) = 3.3067219257_dp
7356 754 : aab_pm6(78, 7) = 2.3079230785_dp
7357 754 : aab_pm6(78, 8) = 2.1105630398_dp
7358 754 : aab_pm6(78, 9) = 3.7144410610_dp
7359 754 : aab_pm6(78, 13) = 1.5723600388_dp
7360 754 : aab_pm6(78, 14) = 0.9999899864_dp
7361 754 : aab_pm6(78, 15) = 1.4032390118_dp
7362 754 : aab_pm6(78, 16) = 2.7915000916_dp
7363 754 : aab_pm6(78, 17) = 2.1085259914_dp
7364 754 : aab_pm6(78, 35) = 2.1853070259_dp
7365 754 : aab_pm6(78, 53) = 3.0773379803_dp
7366 754 : aab_pm6(78, 78) = 3.4042758942_dp
7367 754 : aab_pm6(79, 1) = 3.3690409660_dp
7368 754 : aab_pm6(79, 6) = 4.5800161362_dp
7369 754 : aab_pm6(79, 7) = 2.1380949020_dp
7370 754 : aab_pm6(79, 8) = 1.5487630367_dp
7371 754 : aab_pm6(79, 9) = 4.4531450272_dp
7372 754 : aab_pm6(79, 13) = 1.5725699663_dp
7373 754 : aab_pm6(79, 15) = 1.6187130213_dp
7374 754 : aab_pm6(79, 16) = 4.3062381744_dp
7375 754 : aab_pm6(79, 17) = 3.5394139290_dp
7376 754 : aab_pm6(79, 35) = 0.5819110274_dp
7377 754 : aab_pm6(79, 53) = 0.5779160261_dp
7378 754 : aab_pm6(79, 79) = 0.9031620026_dp
7379 754 : aab_pm6(80, 1) = 1.1365870237_dp
7380 754 : aab_pm6(80, 6) = 0.7958160043_dp
7381 754 : aab_pm6(80, 7) = 0.3321520090_dp
7382 754 : aab_pm6(80, 8) = 1.0521450043_dp
7383 754 : aab_pm6(80, 9) = 1.2405719757_dp
7384 754 : aab_pm6(80, 14) = 2.7708599567_dp
7385 754 : aab_pm6(80, 15) = 0.6086040139_dp
7386 754 : aab_pm6(80, 16) = 1.0416820049_dp
7387 754 : aab_pm6(80, 17) = 0.4307309985_dp
7388 754 : aab_pm6(80, 22) = 3.4146299362_dp
7389 754 : aab_pm6(80, 35) = 0.6387169957_dp
7390 754 : aab_pm6(80, 52) = 0.2915000021_dp
7391 754 : aab_pm6(80, 53) = 0.7581620216_dp
7392 754 : aab_pm6(80, 80) = 0.4744130075_dp
7393 754 : aab_pm6(81, 1) = 0.6736580133_dp
7394 754 : aab_pm6(81, 5) = 1.5283470154_dp
7395 754 : aab_pm6(81, 6) = 1.3903449774_dp
7396 754 : aab_pm6(81, 7) = 0.9823349714_dp
7397 754 : aab_pm6(81, 8) = 1.5500680208_dp
7398 754 : aab_pm6(81, 9) = 1.4695160389_dp
7399 754 : aab_pm6(81, 16) = 0.9948509932_dp
7400 754 : aab_pm6(81, 17) = 0.8461930156_dp
7401 754 : aab_pm6(81, 35) = 0.8744189739_dp
7402 754 : aab_pm6(81, 53) = 0.9020119905_dp
7403 754 : aab_pm6(81, 81) = 1.1916840076_dp
7404 754 : aab_pm6(82, 1) = 1.5226759911_dp
7405 754 : aab_pm6(82, 3) = 1.0018099546_dp
7406 754 : aab_pm6(82, 5) = 0.9111970067_dp
7407 754 : aab_pm6(82, 6) = 1.5255930424_dp
7408 754 : aab_pm6(82, 7) = 1.3173940182_dp
7409 754 : aab_pm6(82, 8) = 1.7632100582_dp
7410 754 : aab_pm6(82, 9) = 3.2889020443_dp
7411 754 : aab_pm6(82, 15) = 4.5167999268_dp
7412 754 : aab_pm6(82, 16) = 1.0275189877_dp
7413 754 : aab_pm6(82, 17) = 1.0941230059_dp
7414 754 : aab_pm6(82, 23) = 1.5000000000_dp
7415 754 : aab_pm6(82, 24) = 1.8607599735_dp
7416 754 : aab_pm6(82, 30) = 1.5000000000_dp
7417 754 : aab_pm6(82, 34) = 2.0000000000_dp
7418 754 : aab_pm6(82, 35) = 0.8655499816_dp
7419 754 : aab_pm6(82, 41) = 1.5000000000_dp
7420 754 : aab_pm6(82, 42) = 2.0000000000_dp
7421 754 : aab_pm6(82, 52) = 1.0025589466_dp
7422 754 : aab_pm6(82, 53) = 0.9834740162_dp
7423 754 : aab_pm6(82, 82) = 1.8817640543_dp
7424 754 : aab_pm6(83, 1) = 1.6799050570_dp
7425 754 : aab_pm6(83, 3) = 0.3401400149_dp
7426 754 : aab_pm6(83, 6) = 1.5340249538_dp
7427 754 : aab_pm6(83, 7) = 1.1438759565_dp
7428 754 : aab_pm6(83, 8) = 1.5532970428_dp
7429 754 : aab_pm6(83, 9) = 2.3554000854_dp
7430 754 : aab_pm6(83, 16) = 1.4668790102_dp
7431 754 : aab_pm6(83, 17) = 1.2729749680_dp
7432 754 : aab_pm6(83, 34) = 1.3447459936_dp
7433 754 : aab_pm6(83, 35) = 1.1462329626_dp
7434 754 : aab_pm6(83, 53) = 1.3021709919_dp
7435 754 : aab_pm6(83, 83) = 1.0740640163_dp
7436 :
7437 81432 : DO i = 0, nelem
7438 4357366 : DO j = i + 1, nelem
7439 4275934 : xab = xab_pm6(i, j) + xab_pm6(j, i)
7440 4275934 : xab_pm6(i, j) = xab
7441 4275934 : xab_pm6(j, i) = xab
7442 4275934 : aab = aab_pm6(i, j) + aab_pm6(j, i)
7443 4275934 : aab_pm6(i, j) = aab
7444 4356612 : aab_pm6(j, i) = aab
7445 : END DO
7446 : END DO
7447 :
7448 754 : init = 1
7449 :
7450 : END SUBROUTINE init_pm6_pair_params
7451 :
7452 : ! **************************************************************************************************
7453 : !> \brief Default pair parameter for: PM6-FM
7454 : ! **************************************************************************************************
7455 0 : SUBROUTINE init_pm6fm_pair_params()
7456 :
7457 : INTEGER :: i, j
7458 : INTEGER, SAVE :: init = 0
7459 : REAL(dp) :: aab, xab
7460 :
7461 0 : IF (init /= 0) RETURN
7462 :
7463 0 : xab_pm6fm = 0._dp
7464 0 : aab_pm6fm = 0._dp
7465 :
7466 0 : xab_pm6fm(1, 1) = 2.2435870171_dp
7467 0 : xab_pm6fm(2, 1) = 2.6515_dp
7468 0 : xab_pm6fm(2, 2) = 3.4509000778_dp
7469 0 : xab_pm6fm(3, 1) = 2.1919848919_dp
7470 0 : xab_pm6fm(3, 2) = 9.2736759186_dp
7471 0 : xab_pm6fm(3, 3) = 16.1163845062_dp
7472 0 : xab_pm6fm(4, 1) = 2.5628309250_dp
7473 0 : xab_pm6fm(4, 2) = 12.5448780060_dp
7474 0 : xab_pm6fm(4, 3) = 3.2871649265_dp
7475 0 : xab_pm6fm(4, 4) = 0.2386330068_dp
7476 0 : xab_pm6fm(5, 1) = 1.3213939667_dp
7477 0 : xab_pm6fm(5, 2) = 1.9741699696_dp
7478 0 : xab_pm6fm(5, 3) = 7.8860177994_dp
7479 0 : xab_pm6fm(5, 4) = 1.1517920494_dp
7480 0 : xab_pm6fm(5, 5) = 3.5936191082_dp
7481 0 : xab_pm6fm(6, 1) = 0.2165060000_dp
7482 0 : xab_pm6fm(6, 2) = 3.2139708996_dp
7483 0 : xab_pm6fm(6, 3) = 16.1800022125_dp
7484 0 : xab_pm6fm(6, 4) = 25.0358791351_dp
7485 0 : xab_pm6fm(6, 5) = 1.8748589754_dp
7486 0 : xab_pm6fm(6, 6) = 0.8135100007_dp
7487 0 : xab_pm6fm(7, 1) = 0.1755059958_dp
7488 0 : xab_pm6fm(7, 2) = 1.0778609514_dp
7489 0 : xab_pm6fm(7, 3) = 2.8234028816_dp
7490 0 : xab_pm6fm(7, 4) = 1.7406049967_dp
7491 0 : xab_pm6fm(7, 5) = 0.9528819919_dp
7492 0 : xab_pm6fm(7, 6) = 0.8599489927_dp
7493 0 : xab_pm6fm(7, 7) = 0.6753129959_dp
7494 0 : xab_pm6fm(8, 1) = 0.22185_dp
7495 0 : xab_pm6fm(8, 2) = 6.6845250130_dp
7496 0 : xab_pm6fm(8, 3) = 1.9685980082_dp
7497 0 : xab_pm6fm(8, 4) = 3.2181549072_dp
7498 0 : xab_pm6fm(8, 5) = 1.2698010206_dp
7499 0 : xab_pm6fm(8, 6) = 0.9902110100_dp
7500 0 : xab_pm6fm(8, 7) = 0.7647560239_dp
7501 0 : xab_pm6fm(8, 8) = 0.69485_dp
7502 0 : xab_pm6fm(9, 1) = 0.8158019781_dp
7503 0 : xab_pm6fm(9, 2) = 0.7451069951_dp
7504 0 : xab_pm6fm(9, 3) = 1.9759850502_dp
7505 0 : xab_pm6fm(9, 4) = 3.8829929829_dp
7506 0 : xab_pm6fm(9, 5) = 0.8627610207_dp
7507 0 : xab_pm6fm(9, 6) = 0.7329679728_dp
7508 0 : xab_pm6fm(9, 7) = 0.6358540058_dp
7509 0 : xab_pm6fm(9, 8) = 0.6742510200_dp
7510 0 : xab_pm6fm(9, 9) = 0.6813430190_dp
7511 0 : xab_pm6fm(10, 1) = 5.5350208282_dp
7512 0 : xab_pm6fm(10, 2) = 1.9609240294_dp
7513 0 : xab_pm6fm(10, 3) = 0.7049580216_dp
7514 0 : xab_pm6fm(10, 4) = 0.3926280141_dp
7515 0 : xab_pm6fm(10, 5) = 2.7641398907_dp
7516 0 : xab_pm6fm(10, 6) = 5.4687800407_dp
7517 0 : xab_pm6fm(10, 7) = 29.9996089935_dp
7518 0 : xab_pm6fm(10, 8) = 0.7638990283_dp
7519 0 : xab_pm6fm(10, 9) = 2.7067539692_dp
7520 0 : xab_pm6fm(10, 10) = 2.7948300838_dp
7521 0 : xab_pm6fm(11, 1) = 0.2078309953_dp
7522 0 : xab_pm6fm(11, 2) = 4.2825169563_dp
7523 0 : xab_pm6fm(11, 3) = 0.8814820051_dp
7524 0 : xab_pm6fm(11, 4) = 3.1216199398_dp
7525 0 : xab_pm6fm(11, 5) = 3.1886079311_dp
7526 0 : xab_pm6fm(11, 6) = 4.5204291344_dp
7527 0 : xab_pm6fm(11, 7) = 8.5863866806_dp
7528 0 : xab_pm6fm(11, 8) = 3.2700788975_dp
7529 0 : xab_pm6fm(11, 9) = 7.0473508835_dp
7530 0 : xab_pm6fm(11, 10) = 1.3430370092_dp
7531 0 : xab_pm6fm(11, 11) = 0.2871370018_dp
7532 0 : xab_pm6fm(12, 1) = 7.7582368851_dp
7533 0 : xab_pm6fm(12, 2) = 3.7258501053_dp
7534 0 : xab_pm6fm(12, 3) = 2.4902501106_dp
7535 0 : xab_pm6fm(12, 4) = 2.0663919449_dp
7536 0 : xab_pm6fm(12, 5) = 6.1467008591_dp
7537 0 : xab_pm6fm(12, 6) = 10.5176897049_dp
7538 0 : xab_pm6fm(12, 7) = 1.2080750465_dp
7539 0 : xab_pm6fm(12, 8) = 1.5357340574_dp
7540 0 : xab_pm6fm(12, 9) = 5.8590230942_dp
7541 0 : xab_pm6fm(12, 10) = 1.2148590088_dp
7542 0 : xab_pm6fm(12, 11) = 8.6756191254_dp
7543 0 : xab_pm6fm(12, 12) = 0.4656449854_dp
7544 0 : xab_pm6fm(13, 1) = 2.9583790302_dp
7545 0 : xab_pm6fm(13, 2) = 2.7014000416_dp
7546 0 : xab_pm6fm(13, 3) = 1.1068190336_dp
7547 0 : xab_pm6fm(13, 4) = 5.0372138023_dp
7548 0 : xab_pm6fm(13, 5) = 2.7414789200_dp
7549 0 : xab_pm6fm(13, 6) = 2.9280560017_dp
7550 0 : xab_pm6fm(13, 7) = 1.3452019691_dp
7551 0 : xab_pm6fm(13, 8) = 2.1313960552_dp
7552 0 : xab_pm6fm(13, 9) = 1.9756350517_dp
7553 0 : xab_pm6fm(13, 10) = 1.7092000246_dp
7554 0 : xab_pm6fm(13, 11) = 2.0718469620_dp
7555 0 : xab_pm6fm(13, 12) = 13.4724426270_dp
7556 0 : xab_pm6fm(13, 13) = 2.1391999722_dp
7557 0 : xab_pm6fm(14, 1) = 0.9241960049_dp
7558 0 : xab_pm6fm(14, 2) = 1.8535829782_dp
7559 0 : xab_pm6fm(14, 3) = 3.0907909870_dp
7560 0 : xab_pm6fm(14, 4) = 0.6234329939_dp
7561 0 : xab_pm6fm(14, 5) = 1.0282870531_dp
7562 0 : xab_pm6fm(14, 6) = 0.7857450247_dp
7563 0 : xab_pm6fm(14, 7) = 0.5929719806_dp
7564 0 : xab_pm6fm(14, 8) = 0.7510949969_dp
7565 0 : xab_pm6fm(14, 9) = 0.5435159802_dp
7566 0 : xab_pm6fm(14, 10) = 14.3786764145_dp
7567 0 : xab_pm6fm(14, 11) = 9.2376441956_dp
7568 0 : xab_pm6fm(14, 12) = 29.9945201874_dp
7569 0 : xab_pm6fm(14, 13) = 2.0000000000_dp
7570 0 : xab_pm6fm(14, 14) = 0.2734769881_dp
7571 0 : xab_pm6fm(15, 1) = 1.2349859476_dp
7572 0 : xab_pm6fm(15, 2) = 1.4902180433_dp
7573 0 : xab_pm6fm(15, 3) = 1.1229499578_dp
7574 0 : xab_pm6fm(15, 4) = 1.6848310232_dp
7575 0 : xab_pm6fm(15, 5) = 1.4508860111_dp
7576 0 : xab_pm6fm(15, 6) = 0.9795119762_dp
7577 0 : xab_pm6fm(15, 7) = 0.9721540213_dp
7578 0 : xab_pm6fm(15, 8) = 0.8787050247_dp
7579 0 : xab_pm6fm(15, 9) = 0.5145750046_dp
7580 0 : xab_pm6fm(15, 10) = 0.7749540210_dp
7581 0 : xab_pm6fm(15, 11) = 2.8370950222_dp
7582 0 : xab_pm6fm(15, 12) = 1.1778810024_dp
7583 0 : xab_pm6fm(15, 13) = 5.0508160591_dp
7584 0 : xab_pm6fm(15, 14) = 13.2391214371_dp
7585 0 : xab_pm6fm(15, 15) = 0.9025009871_dp
7586 0 : xab_pm6fm(16, 1) = 0.8497120142_dp
7587 0 : xab_pm6fm(16, 2) = 0.4376179874_dp
7588 0 : xab_pm6fm(16, 3) = 2.6425020695_dp
7589 0 : xab_pm6fm(16, 4) = 3.7915649414_dp
7590 0 : xab_pm6fm(16, 5) = 1.1253939867_dp
7591 0 : xab_pm6fm(16, 6) = 0.6668490171_dp
7592 0 : xab_pm6fm(16, 7) = 0.7387099862_dp
7593 0 : xab_pm6fm(16, 8) = 0.7472149730_dp
7594 0 : xab_pm6fm(16, 9) = 0.3752509952_dp
7595 0 : xab_pm6fm(16, 10) = 3.2961599827_dp
7596 0 : xab_pm6fm(16, 11) = 0.8524339795_dp
7597 0 : xab_pm6fm(16, 12) = 0.5007479787_dp
7598 0 : xab_pm6fm(16, 13) = 2.3473839760_dp
7599 0 : xab_pm6fm(16, 14) = 0.8766580224_dp
7600 0 : xab_pm6fm(16, 15) = 0.5622659922_dp
7601 0 : xab_pm6fm(16, 16) = 0.4738560021_dp
7602 0 : xab_pm6fm(17, 1) = 0.7548310161_dp
7603 0 : xab_pm6fm(17, 2) = 0.2729640007_dp
7604 0 : xab_pm6fm(17, 3) = 4.2277941704_dp
7605 0 : xab_pm6fm(17, 4) = 2.5072751045_dp
7606 0 : xab_pm6fm(17, 5) = 0.8221290112_dp
7607 0 : xab_pm6fm(17, 6) = 0.5157870054_dp
7608 0 : xab_pm6fm(17, 7) = 0.5207449794_dp
7609 0 : xab_pm6fm(17, 8) = 0.5855100155_dp
7610 0 : xab_pm6fm(17, 9) = 0.4111239910_dp
7611 0 : xab_pm6fm(17, 10) = 0.1251329929_dp
7612 0 : xab_pm6fm(17, 11) = 1.3578939438_dp
7613 0 : xab_pm6fm(17, 12) = 2.4308559895_dp
7614 0 : xab_pm6fm(17, 13) = 2.1534509659_dp
7615 0 : xab_pm6fm(17, 14) = 0.5130000114_dp
7616 0 : xab_pm6fm(17, 15) = 0.3523609936_dp
7617 0 : xab_pm6fm(17, 16) = 0.3569709957_dp
7618 0 : xab_pm6fm(17, 17) = 0.3329190016_dp
7619 0 : xab_pm6fm(18, 1) = 3.9334449768_dp
7620 0 : xab_pm6fm(18, 2) = 1.1772110462_dp
7621 0 : xab_pm6fm(18, 3) = 3.3629100323_dp
7622 0 : xab_pm6fm(18, 4) = 2.7554919720_dp
7623 0 : xab_pm6fm(18, 5) = 1.9315860271_dp
7624 0 : xab_pm6fm(18, 6) = 0.1223089993_dp
7625 0 : xab_pm6fm(18, 7) = 0.5625810027_dp
7626 0 : xab_pm6fm(18, 8) = 0.3557949960_dp
7627 0 : xab_pm6fm(18, 9) = 9.2697153091_dp
7628 0 : xab_pm6fm(18, 10) = 1.3046970367_dp
7629 0 : xab_pm6fm(18, 11) = 3.3981380463_dp
7630 0 : xab_pm6fm(18, 12) = 1.9706380367_dp
7631 0 : xab_pm6fm(18, 13) = 1.8520090580_dp
7632 0 : xab_pm6fm(18, 14) = 1.0678900480_dp
7633 0 : xab_pm6fm(18, 15) = 0.1710139960_dp
7634 0 : xab_pm6fm(18, 16) = 0.6537690163_dp
7635 0 : xab_pm6fm(18, 17) = 2.2560939789_dp
7636 0 : xab_pm6fm(18, 18) = 0.9726989865_dp
7637 0 : xab_pm6fm(19, 1) = 0.3693400025_dp
7638 0 : xab_pm6fm(19, 2) = 2.8950450420_dp
7639 0 : xab_pm6fm(19, 3) = 4.3745670319_dp
7640 0 : xab_pm6fm(19, 4) = 6.7322211266_dp
7641 0 : xab_pm6fm(19, 5) = 8.9005413055_dp
7642 0 : xab_pm6fm(19, 6) = 10.3179874420_dp
7643 0 : xab_pm6fm(19, 7) = 7.9777069092_dp
7644 0 : xab_pm6fm(19, 8) = 1.0122749805_dp
7645 0 : xab_pm6fm(19, 9) = 6.5929708481_dp
7646 0 : xab_pm6fm(19, 10) = 0.2339950055_dp
7647 0 : xab_pm6fm(19, 11) = 5.5630269051_dp
7648 0 : xab_pm6fm(19, 12) = 3.2905020714_dp
7649 0 : xab_pm6fm(19, 13) = 29.9447078705_dp
7650 0 : xab_pm6fm(19, 14) = 8.2791996002_dp
7651 0 : xab_pm6fm(19, 15) = 4.4753842354_dp
7652 0 : xab_pm6fm(19, 16) = 29.5289516449_dp
7653 0 : xab_pm6fm(19, 17) = 1.2314809561_dp
7654 0 : xab_pm6fm(19, 18) = 9.7105083466_dp
7655 0 : xab_pm6fm(19, 19) = 5.9343290329_dp
7656 0 : xab_pm6fm(20, 1) = 7.7286062241_dp
7657 0 : xab_pm6fm(20, 2) = 2.9138519764_dp
7658 0 : xab_pm6fm(20, 5) = 1.7000099421_dp
7659 0 : xab_pm6fm(20, 6) = 0.1484500021_dp
7660 0 : xab_pm6fm(20, 7) = 2.9880740643_dp
7661 0 : xab_pm6fm(20, 8) = 17.0289459229_dp
7662 0 : xab_pm6fm(20, 9) = 3.4828209877_dp
7663 0 : xab_pm6fm(20, 10) = 0.3325859904_dp
7664 0 : xab_pm6fm(20, 11) = 9.6575088501_dp
7665 0 : xab_pm6fm(20, 12) = 8.5998001099_dp
7666 0 : xab_pm6fm(20, 13) = 4.1885547638_dp
7667 0 : xab_pm6fm(20, 14) = 0.3362329900_dp
7668 0 : xab_pm6fm(20, 15) = 0.4108400047_dp
7669 0 : xab_pm6fm(20, 16) = 0.3257389963_dp
7670 0 : xab_pm6fm(20, 17) = 5.9561438560_dp
7671 0 : xab_pm6fm(20, 18) = 0.2910720110_dp
7672 0 : xab_pm6fm(20, 19) = 1.2403199673_dp
7673 0 : xab_pm6fm(20, 20) = 30.0035915375_dp
7674 0 : xab_pm6fm(21, 1) = 0.3511990011_dp
7675 0 : xab_pm6fm(21, 6) = 8.6080522537_dp
7676 0 : xab_pm6fm(21, 7) = 3.2318809032_dp
7677 0 : xab_pm6fm(21, 8) = 3.0586719513_dp
7678 0 : xab_pm6fm(21, 9) = 7.2523469925_dp
7679 0 : xab_pm6fm(21, 13) = 0.5006200075_dp
7680 0 : xab_pm6fm(21, 14) = 3.2190699577_dp
7681 0 : xab_pm6fm(21, 15) = 0.6267489791_dp
7682 0 : xab_pm6fm(21, 16) = 0.2118500024_dp
7683 0 : xab_pm6fm(21, 17) = 2.9961290359_dp
7684 0 : xab_pm6fm(21, 21) = 2.5981659889_dp
7685 0 : xab_pm6fm(22, 1) = 0.1437219977_dp
7686 0 : xab_pm6fm(22, 5) = 0.6493600011_dp
7687 0 : xab_pm6fm(22, 6) = 0.4167059958_dp
7688 0 : xab_pm6fm(22, 7) = 0.5454609990_dp
7689 0 : xab_pm6fm(22, 8) = 0.7994859815_dp
7690 0 : xab_pm6fm(22, 9) = 1.0857419968_dp
7691 0 : xab_pm6fm(22, 12) = 4.3302397728_dp
7692 0 : xab_pm6fm(22, 13) = 2.0918409824_dp
7693 0 : xab_pm6fm(22, 14) = 6.7738151550_dp
7694 0 : xab_pm6fm(22, 15) = 4.1504998207_dp
7695 0 : xab_pm6fm(22, 16) = 0.9437839985_dp
7696 0 : xab_pm6fm(22, 17) = 0.3332970142_dp
7697 0 : xab_pm6fm(22, 20) = 4.1091408730_dp
7698 0 : xab_pm6fm(22, 22) = 2.0000000000_dp
7699 0 : xab_pm6fm(23, 1) = 0.1052040011_dp
7700 0 : xab_pm6fm(23, 6) = 1.9387600422_dp
7701 0 : xab_pm6fm(23, 7) = 0.2767249942_dp
7702 0 : xab_pm6fm(23, 8) = 0.4153119922_dp
7703 0 : xab_pm6fm(23, 9) = 0.3428150117_dp
7704 0 : xab_pm6fm(23, 11) = 8.2760200500_dp
7705 0 : xab_pm6fm(23, 15) = 6.2506241798_dp
7706 0 : xab_pm6fm(23, 16) = 2.0350389481_dp
7707 0 : xab_pm6fm(23, 17) = 0.2436569929_dp
7708 0 : xab_pm6fm(23, 19) = 2.0265901089_dp
7709 0 : xab_pm6fm(23, 23) = 10.7798919678_dp
7710 0 : xab_pm6fm(24, 1) = 0.0444689989_dp
7711 0 : xab_pm6fm(24, 6) = 6.1101870537_dp
7712 0 : xab_pm6fm(24, 7) = 1.9203239679_dp
7713 0 : xab_pm6fm(24, 8) = 1.0555109978_dp
7714 0 : xab_pm6fm(24, 9) = 0.7376070023_dp
7715 0 : xab_pm6fm(24, 11) = 8.3642740250_dp
7716 0 : xab_pm6fm(24, 14) = 1.0291099548_dp
7717 0 : xab_pm6fm(24, 15) = 0.6001769900_dp
7718 0 : xab_pm6fm(24, 16) = 0.5503339767_dp
7719 0 : xab_pm6fm(24, 17) = 0.3690730035_dp
7720 0 : xab_pm6fm(24, 19) = 2.0000000000_dp
7721 0 : xab_pm6fm(24, 24) = 10.3186073303_dp
7722 0 : xab_pm6fm(25, 1) = 1.2692099810_dp
7723 0 : xab_pm6fm(25, 6) = 2.5831100941_dp
7724 0 : xab_pm6fm(25, 7) = 1.9567500353_dp
7725 0 : xab_pm6fm(25, 8) = 1.2856199741_dp
7726 0 : xab_pm6fm(25, 9) = 1.1130700111_dp
7727 0 : xab_pm6fm(25, 13) = 1.0407899618_dp
7728 0 : xab_pm6fm(25, 14) = 0.9505800009_dp
7729 0 : xab_pm6fm(25, 15) = 1.1303199530_dp
7730 0 : xab_pm6fm(25, 16) = 1.6126500368_dp
7731 0 : xab_pm6fm(25, 17) = 0.2018499970_dp
7732 0 : xab_pm6fm(25, 20) = 0.6201800108_dp
7733 0 : xab_pm6fm(25, 25) = 2.4600400925_dp
7734 0 : xab_pm6fm(26, 1) = 0.0251950007_dp
7735 0 : xab_pm6fm(26, 6) = 0.3668349981_dp
7736 0 : xab_pm6fm(26, 7) = 0.1553419977_dp
7737 0 : xab_pm6fm(26, 8) = 0.1364219934_dp
7738 0 : xab_pm6fm(26, 9) = 3.6573500633_dp
7739 0 : xab_pm6fm(26, 15) = 0.4312910140_dp
7740 0 : xab_pm6fm(26, 16) = 0.0334779993_dp
7741 0 : xab_pm6fm(26, 17) = 0.0194729995_dp
7742 0 : xab_pm6fm(26, 19) = 6.0000000000_dp
7743 0 : xab_pm6fm(26, 26) = 1.8468899727_dp
7744 0 : xab_pm6fm(27, 1) = 2.4724650383_dp
7745 0 : xab_pm6fm(27, 6) = 2.1239299774_dp
7746 0 : xab_pm6fm(27, 7) = 2.6538360119_dp
7747 0 : xab_pm6fm(27, 8) = 5.2520217896_dp
7748 0 : xab_pm6fm(27, 9) = 4.5850300789_dp
7749 0 : xab_pm6fm(27, 14) = 1.0902400017_dp
7750 0 : xab_pm6fm(27, 15) = 0.1059359983_dp
7751 0 : xab_pm6fm(27, 16) = 0.4367069900_dp
7752 0 : xab_pm6fm(27, 17) = 1.0334140062_dp
7753 0 : xab_pm6fm(27, 27) = 3.9196178913_dp
7754 0 : xab_pm6fm(28, 1) = 1.7631239891_dp
7755 0 : xab_pm6fm(28, 6) = 7.1333241463_dp
7756 0 : xab_pm6fm(28, 7) = 4.2867999077_dp
7757 0 : xab_pm6fm(28, 8) = 0.8859419823_dp
7758 0 : xab_pm6fm(28, 9) = 1.0882079601_dp
7759 0 : xab_pm6fm(28, 14) = 0.9386460185_dp
7760 0 : xab_pm6fm(28, 15) = 5.0597271919_dp
7761 0 : xab_pm6fm(28, 16) = 0.2748520076_dp
7762 0 : xab_pm6fm(28, 17) = 0.2023130059_dp
7763 0 : xab_pm6fm(28, 28) = 0.0354739986_dp
7764 0 : xab_pm6fm(29, 1) = 0.6035910249_dp
7765 0 : xab_pm6fm(29, 6) = 7.0677938461_dp
7766 0 : xab_pm6fm(29, 7) = 3.2286670208_dp
7767 0 : xab_pm6fm(29, 8) = 2.0000000000_dp
7768 0 : xab_pm6fm(29, 9) = 1.2821079493_dp
7769 0 : xab_pm6fm(29, 15) = 0.0201260000_dp
7770 0 : xab_pm6fm(29, 16) = 0.0052479999_dp
7771 0 : xab_pm6fm(29, 17) = 0.1390649974_dp
7772 0 : xab_pm6fm(29, 29) = 5.1843757629_dp
7773 0 : xab_pm6fm(30, 1) = 3.1091930866_dp
7774 0 : xab_pm6fm(30, 6) = 0.9914649725_dp
7775 0 : xab_pm6fm(30, 7) = 0.9524760246_dp
7776 0 : xab_pm6fm(30, 8) = 2.2653129101_dp
7777 0 : xab_pm6fm(30, 9) = 1.2255450487_dp
7778 0 : xab_pm6fm(30, 14) = 3.7839050293_dp
7779 0 : xab_pm6fm(30, 15) = 0.5815299749_dp
7780 0 : xab_pm6fm(30, 16) = 0.6480000019_dp
7781 0 : xab_pm6fm(30, 17) = 0.7213510275_dp
7782 0 : xab_pm6fm(30, 20) = 1.2402900457_dp
7783 0 : xab_pm6fm(30, 30) = 0.4650000036_dp
7784 0 : xab_pm6fm(31, 1) = 1.3866519928_dp
7785 0 : xab_pm6fm(31, 6) = 1.9629900455_dp
7786 0 : xab_pm6fm(31, 7) = 1.1883380413_dp
7787 0 : xab_pm6fm(31, 8) = 1.5236439705_dp
7788 0 : xab_pm6fm(31, 9) = 1.4169420004_dp
7789 0 : xab_pm6fm(31, 14) = 1.0022900105_dp
7790 0 : xab_pm6fm(31, 15) = 0.5000000000_dp
7791 0 : xab_pm6fm(31, 16) = 2.4562840462_dp
7792 0 : xab_pm6fm(31, 17) = 1.1866610050_dp
7793 0 : xab_pm6fm(31, 31) = 1.1983939409_dp
7794 0 : xab_pm6fm(32, 1) = 1.7332259417_dp
7795 0 : xab_pm6fm(32, 6) = 1.2975100279_dp
7796 0 : xab_pm6fm(32, 7) = 0.6375060081_dp
7797 0 : xab_pm6fm(32, 8) = 0.8269640207_dp
7798 0 : xab_pm6fm(32, 9) = 0.6519770026_dp
7799 0 : xab_pm6fm(32, 14) = 0.1786800027_dp
7800 0 : xab_pm6fm(32, 15) = 5.6163492203_dp
7801 0 : xab_pm6fm(32, 16) = 1.1609569788_dp
7802 0 : xab_pm6fm(32, 17) = 0.5452389717_dp
7803 0 : xab_pm6fm(32, 25) = 2.2551510334_dp
7804 0 : xab_pm6fm(32, 27) = 2.1518499851_dp
7805 0 : xab_pm6fm(32, 32) = 3.0230000019_dp
7806 0 : xab_pm6fm(33, 1) = 1.0905890465_dp
7807 0 : xab_pm6fm(33, 6) = 0.5790979862_dp
7808 0 : xab_pm6fm(33, 7) = 0.2733370066_dp
7809 0 : xab_pm6fm(33, 8) = 0.7016140223_dp
7810 0 : xab_pm6fm(33, 9) = 0.4026280046_dp
7811 0 : xab_pm6fm(33, 13) = 1.0035799742_dp
7812 0 : xab_pm6fm(33, 14) = 1.4307060242_dp
7813 0 : xab_pm6fm(33, 16) = 1.0337840319_dp
7814 0 : xab_pm6fm(33, 17) = 0.4544329941_dp
7815 0 : xab_pm6fm(33, 22) = 1.5813169479_dp
7816 0 : xab_pm6fm(33, 27) = 1.6752400398_dp
7817 0 : xab_pm6fm(33, 30) = 3.1565709114_dp
7818 0 : xab_pm6fm(33, 31) = 1.6862980127_dp
7819 0 : xab_pm6fm(33, 33) = 0.7373070121_dp
7820 0 : xab_pm6fm(34, 1) = 0.8479980230_dp
7821 0 : xab_pm6fm(34, 6) = 1.1147869825_dp
7822 0 : xab_pm6fm(34, 7) = 0.4828400016_dp
7823 0 : xab_pm6fm(34, 8) = 0.9551609755_dp
7824 0 : xab_pm6fm(34, 9) = 0.4448060095_dp
7825 0 : xab_pm6fm(34, 14) = 0.5182269812_dp
7826 0 : xab_pm6fm(34, 15) = 0.2920520008_dp
7827 0 : xab_pm6fm(34, 16) = 0.3917210102_dp
7828 0 : xab_pm6fm(34, 17) = 0.9810670018_dp
7829 0 : xab_pm6fm(34, 25) = 2.1807200909_dp
7830 0 : xab_pm6fm(34, 27) = 2.2024099827_dp
7831 0 : xab_pm6fm(34, 30) = 0.5115939975_dp
7832 0 : xab_pm6fm(34, 32) = 5.8720507622_dp
7833 0 : xab_pm6fm(34, 33) = 0.7112609744_dp
7834 0 : xab_pm6fm(34, 34) = 0.8218230009_dp
7835 0 : xab_pm6fm(35, 1) = 0.8503779769_dp
7836 0 : xab_pm6fm(35, 2) = 1.0620429516_dp
7837 0 : xab_pm6fm(35, 3) = 1.8588659763_dp
7838 0 : xab_pm6fm(35, 4) = 1.9409329891_dp
7839 0 : xab_pm6fm(35, 5) = 1.2264200449_dp
7840 0 : xab_pm6fm(35, 6) = 0.5706859827_dp
7841 0 : xab_pm6fm(35, 7) = 30.0001335144_dp
7842 0 : xab_pm6fm(35, 8) = 0.7065839767_dp
7843 0 : xab_pm6fm(35, 9) = 0.2935000062_dp
7844 0 : xab_pm6fm(35, 10) = 1.0061589479_dp
7845 0 : xab_pm6fm(35, 11) = 1.7529369593_dp
7846 0 : xab_pm6fm(35, 12) = 2.9162800312_dp
7847 0 : xab_pm6fm(35, 13) = 2.3571300507_dp
7848 0 : xab_pm6fm(35, 14) = 0.5895109773_dp
7849 0 : xab_pm6fm(35, 15) = 0.4565210044_dp
7850 0 : xab_pm6fm(35, 16) = 0.2866880000_dp
7851 0 : xab_pm6fm(35, 17) = 0.3892379999_dp
7852 0 : xab_pm6fm(35, 18) = 3.2626678944_dp
7853 0 : xab_pm6fm(35, 19) = 3.3227949142_dp
7854 0 : xab_pm6fm(35, 20) = 4.0529098511_dp
7855 0 : xab_pm6fm(35, 21) = 2.0982511044_dp
7856 0 : xab_pm6fm(35, 22) = 0.8834339976_dp
7857 0 : xab_pm6fm(35, 23) = 0.6126980186_dp
7858 0 : xab_pm6fm(35, 24) = 0.2178529948_dp
7859 0 : xab_pm6fm(35, 25) = 1.1835800409_dp
7860 0 : xab_pm6fm(35, 26) = 6.0619211197_dp
7861 0 : xab_pm6fm(35, 27) = 0.4251480103_dp
7862 0 : xab_pm6fm(35, 28) = 0.6321449876_dp
7863 0 : xab_pm6fm(35, 29) = 0.7685170174_dp
7864 0 : xab_pm6fm(35, 30) = 0.7470269799_dp
7865 0 : xab_pm6fm(35, 31) = 1.2610360384_dp
7866 0 : xab_pm6fm(35, 32) = 0.6277369857_dp
7867 0 : xab_pm6fm(35, 33) = 0.5141530037_dp
7868 0 : xab_pm6fm(35, 34) = 0.3193419874_dp
7869 0 : xab_pm6fm(35, 35) = 0.6153079867_dp
7870 0 : xab_pm6fm(36, 1) = 5.1258969307_dp
7871 0 : xab_pm6fm(36, 2) = 0.6277009845_dp
7872 0 : xab_pm6fm(36, 3) = 8.7586965561_dp
7873 0 : xab_pm6fm(36, 4) = 10.2377958298_dp
7874 0 : xab_pm6fm(36, 5) = 2.9467809200_dp
7875 0 : xab_pm6fm(36, 6) = 0.6526229978_dp
7876 0 : xab_pm6fm(36, 7) = 0.1996060014_dp
7877 0 : xab_pm6fm(36, 8) = 0.0067329998_dp
7878 0 : xab_pm6fm(36, 9) = 4.1344070435_dp
7879 0 : xab_pm6fm(36, 10) = 1.4337220192_dp
7880 0 : xab_pm6fm(36, 11) = 8.3544483185_dp
7881 0 : xab_pm6fm(36, 12) = 0.8884360194_dp
7882 0 : xab_pm6fm(36, 13) = 5.0917158127_dp
7883 0 : xab_pm6fm(36, 14) = 0.5542500019_dp
7884 0 : xab_pm6fm(36, 17) = 0.5202170014_dp
7885 0 : xab_pm6fm(36, 18) = 0.5548740029_dp
7886 0 : xab_pm6fm(36, 19) = 8.6097822189_dp
7887 0 : xab_pm6fm(36, 20) = 0.8788909912_dp
7888 0 : xab_pm6fm(36, 35) = 0.3080979884_dp
7889 0 : xab_pm6fm(36, 36) = 0.0520990007_dp
7890 0 : xab_pm6fm(37, 1) = 29.8616313934_dp
7891 0 : xab_pm6fm(37, 2) = 1.8625849485_dp
7892 0 : xab_pm6fm(37, 5) = 9.0404930115_dp
7893 0 : xab_pm6fm(37, 6) = 29.9740314484_dp
7894 0 : xab_pm6fm(37, 7) = 0.0246360004_dp
7895 0 : xab_pm6fm(37, 8) = 1.1253499985_dp
7896 0 : xab_pm6fm(37, 9) = 28.8152770996_dp
7897 0 : xab_pm6fm(37, 10) = 7.7365632057_dp
7898 0 : xab_pm6fm(37, 13) = 2.9924569130_dp
7899 0 : xab_pm6fm(37, 16) = 0.9644110203_dp
7900 0 : xab_pm6fm(37, 17) = 10.3844861984_dp
7901 0 : xab_pm6fm(37, 18) = 18.4333286285_dp
7902 0 : xab_pm6fm(37, 35) = 5.1762142181_dp
7903 0 : xab_pm6fm(37, 36) = 15.3075027466_dp
7904 0 : xab_pm6fm(37, 37) = 20.1476097107_dp
7905 0 : xab_pm6fm(38, 1) = 12.9733161926_dp
7906 0 : xab_pm6fm(38, 6) = 6.6546568871_dp
7907 0 : xab_pm6fm(38, 7) = 6.8538661003_dp
7908 0 : xab_pm6fm(38, 8) = 3.5613958836_dp
7909 0 : xab_pm6fm(38, 9) = 10.9717054367_dp
7910 0 : xab_pm6fm(38, 14) = 2.7647500038_dp
7911 0 : xab_pm6fm(38, 15) = 2.5520999432_dp
7912 0 : xab_pm6fm(38, 16) = 3.1296029091_dp
7913 0 : xab_pm6fm(38, 17) = 3.7839550972_dp
7914 0 : xab_pm6fm(38, 22) = 2.8172500134_dp
7915 0 : xab_pm6fm(38, 35) = 2.7665669918_dp
7916 0 : xab_pm6fm(38, 38) = 5.3721199036_dp
7917 0 : xab_pm6fm(39, 1) = 0.6123989820_dp
7918 0 : xab_pm6fm(39, 6) = 0.5043060184_dp
7919 0 : xab_pm6fm(39, 7) = 1.6279029846_dp
7920 0 : xab_pm6fm(39, 8) = 1.7429219484_dp
7921 0 : xab_pm6fm(39, 9) = 4.4338088036_dp
7922 0 : xab_pm6fm(39, 13) = 0.5006700158_dp
7923 0 : xab_pm6fm(39, 14) = 3.2190299034_dp
7924 0 : xab_pm6fm(39, 15) = 0.5416600108_dp
7925 0 : xab_pm6fm(39, 16) = 0.3182219863_dp
7926 0 : xab_pm6fm(39, 17) = 1.1549589634_dp
7927 0 : xab_pm6fm(39, 35) = 1.0543160439_dp
7928 0 : xab_pm6fm(39, 39) = 1.6917250156_dp
7929 0 : xab_pm6fm(40, 1) = 0.5937319994_dp
7930 0 : xab_pm6fm(40, 6) = 1.9991819859_dp
7931 0 : xab_pm6fm(40, 7) = 0.9950450063_dp
7932 0 : xab_pm6fm(40, 8) = 1.0575250387_dp
7933 0 : xab_pm6fm(40, 9) = 0.8611419797_dp
7934 0 : xab_pm6fm(40, 13) = 0.8740599751_dp
7935 0 : xab_pm6fm(40, 14) = 1.7233430147_dp
7936 0 : xab_pm6fm(40, 15) = 0.7483760118_dp
7937 0 : xab_pm6fm(40, 16) = 2.4293239117_dp
7938 0 : xab_pm6fm(40, 17) = 0.4430989921_dp
7939 0 : xab_pm6fm(40, 35) = 0.8589090109_dp
7940 0 : xab_pm6fm(40, 40) = 3.0777730942_dp
7941 0 : xab_pm6fm(41, 1) = 3.6037790775_dp
7942 0 : xab_pm6fm(41, 6) = 4.5754809380_dp
7943 0 : xab_pm6fm(41, 7) = 1.2135870457_dp
7944 0 : xab_pm6fm(41, 8) = 1.1847189665_dp
7945 0 : xab_pm6fm(41, 9) = 3.6636819839_dp
7946 0 : xab_pm6fm(41, 11) = 8.2760200500_dp
7947 0 : xab_pm6fm(41, 15) = 6.2015070915_dp
7948 0 : xab_pm6fm(41, 16) = 2.4600200653_dp
7949 0 : xab_pm6fm(41, 17) = 1.8915569782_dp
7950 0 : xab_pm6fm(41, 19) = 2.0265901089_dp
7951 0 : xab_pm6fm(41, 35) = 1.9212690592_dp
7952 0 : xab_pm6fm(41, 41) = 2.1223878860_dp
7953 0 : xab_pm6fm(42, 1) = 0.9346860051_dp
7954 0 : xab_pm6fm(42, 6) = 1.1907420158_dp
7955 0 : xab_pm6fm(42, 7) = 0.6082680225_dp
7956 0 : xab_pm6fm(42, 8) = 0.5112670064_dp
7957 0 : xab_pm6fm(42, 9) = 0.6104289889_dp
7958 0 : xab_pm6fm(42, 11) = 8.2865495682_dp
7959 0 : xab_pm6fm(42, 15) = 1.5228459835_dp
7960 0 : xab_pm6fm(42, 16) = 0.8304280043_dp
7961 0 : xab_pm6fm(42, 17) = 0.4743250012_dp
7962 0 : xab_pm6fm(42, 19) = 2.1423900127_dp
7963 0 : xab_pm6fm(42, 24) = 1.7419430017_dp
7964 0 : xab_pm6fm(42, 35) = 0.2259179950_dp
7965 0 : xab_pm6fm(42, 42) = 0.6264619827_dp
7966 0 : xab_pm6fm(43, 1) = 6.3103342056_dp
7967 0 : xab_pm6fm(43, 6) = 3.9724390507_dp
7968 0 : xab_pm6fm(43, 7) = 0.7271299958_dp
7969 0 : xab_pm6fm(43, 8) = 1.0246160030_dp
7970 0 : xab_pm6fm(43, 9) = 5.8117837906_dp
7971 0 : xab_pm6fm(43, 16) = 1.4965020418_dp
7972 0 : xab_pm6fm(43, 17) = 1.6515829563_dp
7973 0 : xab_pm6fm(43, 32) = 2.1520600319_dp
7974 0 : xab_pm6fm(43, 34) = 2.2026200294_dp
7975 0 : xab_pm6fm(43, 35) = 3.8201301098_dp
7976 0 : xab_pm6fm(44, 1) = 7.1379761696_dp
7977 0 : xab_pm6fm(44, 6) = 1.1349359751_dp
7978 0 : xab_pm6fm(44, 7) = 2.3340940475_dp
7979 0 : xab_pm6fm(44, 8) = 2.9762790203_dp
7980 0 : xab_pm6fm(44, 9) = 6.9471278191_dp
7981 0 : xab_pm6fm(44, 14) = 0.8494300246_dp
7982 0 : xab_pm6fm(44, 15) = 0.0569740012_dp
7983 0 : xab_pm6fm(44, 16) = 1.0066829920_dp
7984 0 : xab_pm6fm(44, 17) = 0.1265860051_dp
7985 0 : xab_pm6fm(44, 32) = 2.1515600681_dp
7986 0 : xab_pm6fm(44, 34) = 2.2021200657_dp
7987 0 : xab_pm6fm(44, 35) = 0.6598809958_dp
7988 0 : xab_pm6fm(44, 44) = 0.0978050008_dp
7989 0 : xab_pm6fm(45, 1) = 2.3061070442_dp
7990 0 : xab_pm6fm(45, 6) = 3.4880790710_dp
7991 0 : xab_pm6fm(45, 7) = 4.0009469986_dp
7992 0 : xab_pm6fm(45, 8) = 10.2986755371_dp
7993 0 : xab_pm6fm(45, 9) = 9.0653839111_dp
7994 0 : xab_pm6fm(45, 14) = 0.8500099778_dp
7995 0 : xab_pm6fm(45, 15) = 1.0381410122_dp
7996 0 : xab_pm6fm(45, 16) = 4.8164100647_dp
7997 0 : xab_pm6fm(45, 17) = 3.5868649483_dp
7998 0 : xab_pm6fm(45, 32) = 2.1521399021_dp
7999 0 : xab_pm6fm(45, 34) = 2.2026998997_dp
8000 0 : xab_pm6fm(45, 35) = 1.5101490021_dp
8001 0 : xab_pm6fm(45, 45) = 2.0701138973_dp
8002 0 : xab_pm6fm(46, 1) = 0.4432690144_dp
8003 0 : xab_pm6fm(46, 6) = 9.8537149429_dp
8004 0 : xab_pm6fm(46, 7) = 0.2497030050_dp
8005 0 : xab_pm6fm(46, 8) = 0.2164029926_dp
8006 0 : xab_pm6fm(46, 9) = 6.9453120232_dp
8007 0 : xab_pm6fm(46, 13) = 1.0572899580_dp
8008 0 : xab_pm6fm(46, 14) = 2.2251040936_dp
8009 0 : xab_pm6fm(46, 15) = 0.0450170003_dp
8010 0 : xab_pm6fm(46, 16) = 0.2552289963_dp
8011 0 : xab_pm6fm(46, 17) = 2.9698910713_dp
8012 0 : xab_pm6fm(46, 35) = 4.6380510330_dp
8013 0 : xab_pm6fm(46, 46) = 0.0519560017_dp
8014 0 : xab_pm6fm(47, 1) = 1.9951679707_dp
8015 0 : xab_pm6fm(47, 6) = 11.3354558945_dp
8016 0 : xab_pm6fm(47, 7) = 19.8037109375_dp
8017 0 : xab_pm6fm(47, 8) = 0.1656610072_dp
8018 0 : xab_pm6fm(47, 9) = 12.6958837509_dp
8019 0 : xab_pm6fm(47, 13) = 0.8965139985_dp
8020 0 : xab_pm6fm(47, 15) = 0.0499319993_dp
8021 0 : xab_pm6fm(47, 16) = 11.1880216599_dp
8022 0 : xab_pm6fm(47, 17) = 23.7654590607_dp
8023 0 : xab_pm6fm(47, 35) = 1.7143690586_dp
8024 0 : xab_pm6fm(47, 47) = 0.5577419996_dp
8025 0 : xab_pm6fm(48, 1) = 11.9142007828_dp
8026 0 : xab_pm6fm(48, 6) = 0.6034410000_dp
8027 0 : xab_pm6fm(48, 7) = 0.1806630045_dp
8028 0 : xab_pm6fm(48, 8) = 0.9261459708_dp
8029 0 : xab_pm6fm(48, 9) = 1.3536649942_dp
8030 0 : xab_pm6fm(48, 14) = 2.2533459663_dp
8031 0 : xab_pm6fm(48, 16) = 0.3613890111_dp
8032 0 : xab_pm6fm(48, 17) = 0.1404239982_dp
8033 0 : xab_pm6fm(48, 35) = 0.2722670138_dp
8034 0 : xab_pm6fm(48, 48) = 18.6179981232_dp
8035 0 : xab_pm6fm(49, 1) = 14.9752931595_dp
8036 0 : xab_pm6fm(49, 6) = 2.1873850822_dp
8037 0 : xab_pm6fm(49, 7) = 3.3699929714_dp
8038 0 : xab_pm6fm(49, 8) = 4.1285829544_dp
8039 0 : xab_pm6fm(49, 9) = 3.7010159492_dp
8040 0 : xab_pm6fm(49, 16) = 6.3411049843_dp
8041 0 : xab_pm6fm(49, 17) = 2.3885519505_dp
8042 0 : xab_pm6fm(49, 31) = 2.4219870567_dp
8043 0 : xab_pm6fm(49, 33) = 6.2083501816_dp
8044 0 : xab_pm6fm(49, 34) = 2.3193230629_dp
8045 0 : xab_pm6fm(49, 35) = 3.7285981178_dp
8046 0 : xab_pm6fm(49, 49) = 8.0634908676_dp
8047 0 : xab_pm6fm(50, 1) = 6.5351619720_dp
8048 0 : xab_pm6fm(50, 6) = 3.3743550777_dp
8049 0 : xab_pm6fm(50, 7) = 1.3918999434_dp
8050 0 : xab_pm6fm(50, 8) = 4.3740167618_dp
8051 0 : xab_pm6fm(50, 9) = 18.5986633301_dp
8052 0 : xab_pm6fm(50, 16) = 2.3148701191_dp
8053 0 : xab_pm6fm(50, 17) = 0.8077819943_dp
8054 0 : xab_pm6fm(50, 32) = 12.3434114456_dp
8055 0 : xab_pm6fm(50, 34) = 3.0618851185_dp
8056 0 : xab_pm6fm(50, 35) = 0.6687980294_dp
8057 0 : xab_pm6fm(50, 50) = 0.2870000005_dp
8058 0 : xab_pm6fm(51, 1) = 0.7953429818_dp
8059 0 : xab_pm6fm(51, 6) = 0.5792120099_dp
8060 0 : xab_pm6fm(51, 7) = 0.0820650011_dp
8061 0 : xab_pm6fm(51, 8) = 0.6342340112_dp
8062 0 : xab_pm6fm(51, 9) = 0.6502770185_dp
8063 0 : xab_pm6fm(51, 13) = 1.6166900396_dp
8064 0 : xab_pm6fm(51, 14) = 8.7137489319_dp
8065 0 : xab_pm6fm(51, 16) = 0.3969689906_dp
8066 0 : xab_pm6fm(51, 17) = 0.1564749926_dp
8067 0 : xab_pm6fm(51, 25) = 2.2367100716_dp
8068 0 : xab_pm6fm(51, 27) = 2.2760500908_dp
8069 0 : xab_pm6fm(51, 35) = 0.1980440021_dp
8070 0 : xab_pm6fm(51, 43) = 2.2762598991_dp
8071 0 : xab_pm6fm(51, 44) = 2.2757599354_dp
8072 0 : xab_pm6fm(51, 45) = 2.2763400078_dp
8073 0 : xab_pm6fm(51, 49) = 6.6608009338_dp
8074 0 : xab_pm6fm(51, 51) = 0.7248849869_dp
8075 0 : xab_pm6fm(52, 1) = 1.8076790571_dp
8076 0 : xab_pm6fm(52, 6) = 0.9704939723_dp
8077 0 : xab_pm6fm(52, 7) = 0.3585929871_dp
8078 0 : xab_pm6fm(52, 8) = 0.3829259872_dp
8079 0 : xab_pm6fm(52, 9) = 0.2008219957_dp
8080 0 : xab_pm6fm(52, 13) = 2.1068120003_dp
8081 0 : xab_pm6fm(52, 15) = 1.1092890501_dp
8082 0 : xab_pm6fm(52, 16) = 0.9439250231_dp
8083 0 : xab_pm6fm(52, 17) = 0.2854779959_dp
8084 0 : xab_pm6fm(52, 30) = 1.7560700178_dp
8085 0 : xab_pm6fm(52, 32) = 7.0190491676_dp
8086 0 : xab_pm6fm(52, 33) = 0.6857740283_dp
8087 0 : xab_pm6fm(52, 34) = 1.1878260374_dp
8088 0 : xab_pm6fm(52, 35) = 0.3942019939_dp
8089 0 : xab_pm6fm(52, 48) = 1.0859190226_dp
8090 0 : xab_pm6fm(52, 49) = 2.0395820141_dp
8091 0 : xab_pm6fm(52, 50) = 2.9519760609_dp
8092 0 : xab_pm6fm(52, 52) = 0.6424859762_dp
8093 0 : xab_pm6fm(53, 1) = 0.9818980098_dp
8094 0 : xab_pm6fm(53, 2) = 1.6307209730_dp
8095 0 : xab_pm6fm(53, 3) = 4.1685991287_dp
8096 0 : xab_pm6fm(53, 4) = 2.3518979549_dp
8097 0 : xab_pm6fm(53, 5) = 3.1613850594_dp
8098 0 : xab_pm6fm(53, 6) = 0.8101559877_dp
8099 0 : xab_pm6fm(53, 7) = 0.2649030089_dp
8100 0 : xab_pm6fm(53, 8) = 0.8662040234_dp
8101 0 : xab_pm6fm(53, 9) = 0.3924250007_dp
8102 0 : xab_pm6fm(53, 10) = 1.5035680532_dp
8103 0 : xab_pm6fm(53, 11) = 1.9861119986_dp
8104 0 : xab_pm6fm(53, 12) = 3.2769138813_dp
8105 0 : xab_pm6fm(53, 13) = 2.9290800095_dp
8106 0 : xab_pm6fm(53, 14) = 0.7002990246_dp
8107 0 : xab_pm6fm(53, 15) = 3.0472071171_dp
8108 0 : xab_pm6fm(53, 16) = 0.7099289894_dp
8109 0 : xab_pm6fm(53, 17) = 0.3104740083_dp
8110 0 : xab_pm6fm(53, 18) = 0.3053669930_dp
8111 0 : xab_pm6fm(53, 19) = 4.8243532181_dp
8112 0 : xab_pm6fm(53, 20) = 7.6899209023_dp
8113 0 : xab_pm6fm(53, 21) = 3.1142818928_dp
8114 0 : xab_pm6fm(53, 22) = 2.4267470837_dp
8115 0 : xab_pm6fm(53, 23) = 6.1981120110_dp
8116 0 : xab_pm6fm(53, 24) = 2.5985898972_dp
8117 0 : xab_pm6fm(53, 25) = 1.1934100389_dp
8118 0 : xab_pm6fm(53, 26) = 0.5326219797_dp
8119 0 : xab_pm6fm(53, 27) = 1.1052390337_dp
8120 0 : xab_pm6fm(53, 28) = 0.0174589995_dp
8121 0 : xab_pm6fm(53, 29) = 0.0067810002_dp
8122 0 : xab_pm6fm(53, 30) = 0.9766070247_dp
8123 0 : xab_pm6fm(53, 31) = 1.2521680593_dp
8124 0 : xab_pm6fm(53, 32) = 1.3232669830_dp
8125 0 : xab_pm6fm(53, 33) = 0.3108240068_dp
8126 0 : xab_pm6fm(53, 35) = 0.4830540121_dp
8127 0 : xab_pm6fm(53, 36) = 0.2011359930_dp
8128 0 : xab_pm6fm(53, 37) = 4.0924458504_dp
8129 0 : xab_pm6fm(53, 38) = 2.1039409637_dp
8130 0 : xab_pm6fm(53, 39) = 1.0214020014_dp
8131 0 : xab_pm6fm(53, 40) = 4.5139431953_dp
8132 0 : xab_pm6fm(53, 41) = 2.3992979527_dp
8133 0 : xab_pm6fm(53, 42) = 0.1246950030_dp
8134 0 : xab_pm6fm(53, 43) = 0.1105939969_dp
8135 0 : xab_pm6fm(53, 44) = 7.8377099037_dp
8136 0 : xab_pm6fm(53, 45) = 2.3579440117_dp
8137 0 : xab_pm6fm(53, 46) = 3.5220170021_dp
8138 0 : xab_pm6fm(53, 47) = 0.0489040017_dp
8139 0 : xab_pm6fm(53, 48) = 0.3967840075_dp
8140 0 : xab_pm6fm(53, 49) = 5.9478211403_dp
8141 0 : xab_pm6fm(53, 50) = 1.7831629515_dp
8142 0 : xab_pm6fm(53, 51) = 0.3181900084_dp
8143 0 : xab_pm6fm(53, 52) = 1.1011159420_dp
8144 0 : xab_pm6fm(53, 53) = 0.5105419755_dp
8145 0 : xab_pm6fm(54, 1) = 0.7010160089_dp
8146 0 : xab_pm6fm(54, 2) = 2.5994710922_dp
8147 0 : xab_pm6fm(54, 3) = 4.5820808411_dp
8148 0 : xab_pm6fm(54, 4) = 0.6605250239_dp
8149 0 : xab_pm6fm(54, 5) = 1.1006120443_dp
8150 0 : xab_pm6fm(54, 6) = 0.8267269731_dp
8151 0 : xab_pm6fm(54, 7) = 0.9256240129_dp
8152 0 : xab_pm6fm(54, 8) = 0.0353560001_dp
8153 0 : xab_pm6fm(54, 9) = 0.0650110021_dp
8154 0 : xab_pm6fm(54, 10) = 0.2938619852_dp
8155 0 : xab_pm6fm(54, 11) = 8.3682041168_dp
8156 0 : xab_pm6fm(54, 12) = 9.7235717773_dp
8157 0 : xab_pm6fm(54, 13) = 7.4044651985_dp
8158 0 : xab_pm6fm(54, 14) = 16.0919990540_dp
8159 0 : xab_pm6fm(54, 17) = 0.4637579918_dp
8160 0 : xab_pm6fm(54, 18) = 0.0492659993_dp
8161 0 : xab_pm6fm(54, 19) = 1.2248890400_dp
8162 0 : xab_pm6fm(54, 20) = 1.7171210051_dp
8163 0 : xab_pm6fm(54, 35) = 0.4751160145_dp
8164 0 : xab_pm6fm(54, 36) = 0.0497930013_dp
8165 0 : xab_pm6fm(54, 37) = 0.9749649763_dp
8166 0 : xab_pm6fm(54, 53) = 0.1120899990_dp
8167 0 : xab_pm6fm(54, 54) = 0.3444739878_dp
8168 0 : xab_pm6fm(55, 1) = 0.0969009995_dp
8169 0 : xab_pm6fm(55, 5) = 10.3926095963_dp
8170 0 : xab_pm6fm(55, 6) = 24.5146236420_dp
8171 0 : xab_pm6fm(55, 7) = 29.7110767365_dp
8172 0 : xab_pm6fm(55, 8) = 8.1768426895_dp
8173 0 : xab_pm6fm(55, 9) = 22.2334156036_dp
8174 0 : xab_pm6fm(55, 15) = 0.5065119863_dp
8175 0 : xab_pm6fm(55, 16) = 0.0917429999_dp
8176 0 : xab_pm6fm(55, 17) = 4.5319647789_dp
8177 0 : xab_pm6fm(55, 35) = 1.6584270000_dp
8178 0 : xab_pm6fm(55, 53) = 1.0721780062_dp
8179 0 : xab_pm6fm(55, 55) = 25.3200550079_dp
8180 0 : xab_pm6fm(56, 1) = 2.0400040150_dp
8181 0 : xab_pm6fm(56, 6) = 0.1197929978_dp
8182 0 : xab_pm6fm(56, 7) = 0.2079340070_dp
8183 0 : xab_pm6fm(56, 8) = 0.3489449918_dp
8184 0 : xab_pm6fm(56, 9) = 5.5752549171_dp
8185 0 : xab_pm6fm(56, 13) = 9.5390987396_dp
8186 0 : xab_pm6fm(56, 14) = 1.2126599550_dp
8187 0 : xab_pm6fm(56, 16) = 0.2153860033_dp
8188 0 : xab_pm6fm(56, 17) = 0.1601770073_dp
8189 0 : xab_pm6fm(56, 22) = 9.4935302734_dp
8190 0 : xab_pm6fm(56, 35) = 0.8287940025_dp
8191 0 : xab_pm6fm(56, 53) = 0.8355969787_dp
8192 0 : xab_pm6fm(56, 56) = 0.3561860025_dp
8193 0 : xab_pm6fm(57, 1) = 0.6235010028_dp
8194 0 : xab_pm6fm(57, 6) = 0.1086490005_dp
8195 0 : xab_pm6fm(57, 7) = 0.1047779992_dp
8196 0 : xab_pm6fm(57, 8) = 0.5579569936_dp
8197 0 : xab_pm6fm(57, 9) = 2.4019029140_dp
8198 0 : xab_pm6fm(57, 13) = 0.5005400181_dp
8199 0 : xab_pm6fm(57, 14) = 3.2190299034_dp
8200 0 : xab_pm6fm(57, 15) = 0.5416600108_dp
8201 0 : xab_pm6fm(57, 16) = 2.6824119091_dp
8202 0 : xab_pm6fm(57, 17) = 0.2302030027_dp
8203 0 : xab_pm6fm(57, 35) = 0.2385820001_dp
8204 0 : xab_pm6fm(57, 53) = 0.2268829942_dp
8205 0 : xab_pm6fm(57, 57) = 5.1751618385_dp
8206 0 : xab_pm6fm(64, 1) = 0.1358100027_dp
8207 0 : xab_pm6fm(64, 6) = 0.0530400015_dp
8208 0 : xab_pm6fm(64, 7) = 0.2050500065_dp
8209 0 : xab_pm6fm(64, 8) = 0.1757999957_dp
8210 0 : xab_pm6fm(64, 9) = 0.3346300125_dp
8211 0 : xab_pm6fm(64, 13) = 0.5005400181_dp
8212 0 : xab_pm6fm(64, 14) = 3.2190299034_dp
8213 0 : xab_pm6fm(64, 15) = 0.5416600108_dp
8214 0 : xab_pm6fm(64, 16) = 2.6554000378_dp
8215 0 : xab_pm6fm(64, 17) = 0.0899700001_dp
8216 0 : xab_pm6fm(64, 35) = 0.2407400012_dp
8217 0 : xab_pm6fm(64, 53) = 0.2782399952_dp
8218 0 : xab_pm6fm(64, 64) = 2.6703999043_dp
8219 0 : xab_pm6fm(71, 1) = 0.7879199982_dp
8220 0 : xab_pm6fm(71, 6) = 4.4538249969_dp
8221 0 : xab_pm6fm(71, 7) = 2.8608279228_dp
8222 0 : xab_pm6fm(71, 8) = 2.9170761108_dp
8223 0 : xab_pm6fm(71, 15) = 0.5000000000_dp
8224 0 : xab_pm6fm(71, 17) = 12.7570991516_dp
8225 0 : xab_pm6fm(71, 35) = 8.6482744217_dp
8226 0 : xab_pm6fm(71, 53) = 10.0823154449_dp
8227 0 : xab_pm6fm(72, 1) = 3.4273118973_dp
8228 0 : xab_pm6fm(72, 5) = 0.6592699885_dp
8229 0 : xab_pm6fm(72, 6) = 0.3785789907_dp
8230 0 : xab_pm6fm(72, 7) = 0.6557949781_dp
8231 0 : xab_pm6fm(72, 8) = 1.0347180367_dp
8232 0 : xab_pm6fm(72, 9) = 1.6793349981_dp
8233 0 : xab_pm6fm(72, 12) = 4.3302497864_dp
8234 0 : xab_pm6fm(72, 13) = 0.6225200295_dp
8235 0 : xab_pm6fm(72, 14) = 3.3822999001_dp
8236 0 : xab_pm6fm(72, 15) = 0.5055299997_dp
8237 0 : xab_pm6fm(72, 16) = 1.6667599678_dp
8238 0 : xab_pm6fm(72, 17) = 0.7064210176_dp
8239 0 : xab_pm6fm(72, 20) = 4.3195099831_dp
8240 0 : xab_pm6fm(72, 33) = 1.2808200121_dp
8241 0 : xab_pm6fm(72, 35) = 0.6924560070_dp
8242 0 : xab_pm6fm(72, 53) = 0.8209480047_dp
8243 0 : xab_pm6fm(72, 56) = 9.0225200653_dp
8244 0 : xab_pm6fm(72, 72) = 1.0589109659_dp
8245 0 : xab_pm6fm(73, 1) = 2.8276689053_dp
8246 0 : xab_pm6fm(73, 6) = 0.8474389911_dp
8247 0 : xab_pm6fm(73, 7) = 1.0154609680_dp
8248 0 : xab_pm6fm(73, 8) = 1.7510830164_dp
8249 0 : xab_pm6fm(73, 9) = 3.1465198994_dp
8250 0 : xab_pm6fm(73, 11) = 8.2761297226_dp
8251 0 : xab_pm6fm(73, 15) = 6.2618799210_dp
8252 0 : xab_pm6fm(73, 16) = 2.9759800434_dp
8253 0 : xab_pm6fm(73, 17) = 0.5164129734_dp
8254 0 : xab_pm6fm(73, 19) = 2.0267000198_dp
8255 0 : xab_pm6fm(73, 35) = 0.7914450169_dp
8256 0 : xab_pm6fm(73, 53) = 6.5515508652_dp
8257 0 : xab_pm6fm(73, 73) = 10.9870529175_dp
8258 0 : xab_pm6fm(74, 1) = 1.8322700262_dp
8259 0 : xab_pm6fm(74, 6) = 1.1607700586_dp
8260 0 : xab_pm6fm(74, 7) = 0.4783500135_dp
8261 0 : xab_pm6fm(74, 8) = 0.3490099907_dp
8262 0 : xab_pm6fm(74, 9) = 0.2138900012_dp
8263 0 : xab_pm6fm(74, 11) = 8.2760400772_dp
8264 0 : xab_pm6fm(74, 15) = 5.9538598061_dp
8265 0 : xab_pm6fm(74, 16) = 0.4886299968_dp
8266 0 : xab_pm6fm(74, 17) = 0.2779999971_dp
8267 0 : xab_pm6fm(74, 19) = 2.0266098976_dp
8268 0 : xab_pm6fm(74, 35) = 0.3723900020_dp
8269 0 : xab_pm6fm(74, 53) = 1.0773700476_dp
8270 0 : xab_pm6fm(74, 74) = 7.4713897705_dp
8271 0 : xab_pm6fm(75, 1) = 0.3458940089_dp
8272 0 : xab_pm6fm(75, 6) = 0.6906870008_dp
8273 0 : xab_pm6fm(75, 7) = 0.4452129900_dp
8274 0 : xab_pm6fm(75, 8) = 0.6359599829_dp
8275 0 : xab_pm6fm(75, 9) = 0.5359659791_dp
8276 0 : xab_pm6fm(75, 14) = 0.8494499922_dp
8277 0 : xab_pm6fm(75, 15) = 0.9669420123_dp
8278 0 : xab_pm6fm(75, 16) = 0.0688740015_dp
8279 0 : xab_pm6fm(75, 17) = 0.1463190019_dp
8280 0 : xab_pm6fm(75, 32) = 2.1515800953_dp
8281 0 : xab_pm6fm(75, 34) = 2.2021400928_dp
8282 0 : xab_pm6fm(75, 35) = 0.2875280082_dp
8283 0 : xab_pm6fm(75, 51) = 2.2757799625_dp
8284 0 : xab_pm6fm(75, 53) = 3.5592861176_dp
8285 0 : xab_pm6fm(75, 75) = 4.4888520241_dp
8286 0 : xab_pm6fm(76, 1) = 4.3938698769_dp
8287 0 : xab_pm6fm(76, 6) = 0.4984099865_dp
8288 0 : xab_pm6fm(76, 7) = 0.0808700025_dp
8289 0 : xab_pm6fm(76, 8) = 0.1843000054_dp
8290 0 : xab_pm6fm(76, 9) = 0.1400499940_dp
8291 0 : xab_pm6fm(76, 11) = 8.2757501602_dp
8292 0 : xab_pm6fm(76, 15) = 6.0583000183_dp
8293 0 : xab_pm6fm(76, 16) = 4.1860499382_dp
8294 0 : xab_pm6fm(76, 17) = 0.3279199898_dp
8295 0 : xab_pm6fm(76, 19) = 2.0263199806_dp
8296 0 : xab_pm6fm(76, 35) = 0.3824299872_dp
8297 0 : xab_pm6fm(76, 53) = 2.1991899014_dp
8298 0 : xab_pm6fm(76, 76) = 0.8304399848_dp
8299 0 : xab_pm6fm(77, 1) = 0.0580470003_dp
8300 0 : xab_pm6fm(77, 6) = 0.1150470003_dp
8301 0 : xab_pm6fm(77, 7) = 8.5186395645_dp
8302 0 : xab_pm6fm(77, 8) = 9.6254024506_dp
8303 0 : xab_pm6fm(77, 9) = 1.4996390343_dp
8304 0 : xab_pm6fm(77, 11) = 8.2758302689_dp
8305 0 : xab_pm6fm(77, 15) = 6.2846698761_dp
8306 0 : xab_pm6fm(77, 16) = 4.1357321739_dp
8307 0 : xab_pm6fm(77, 17) = 0.2589159906_dp
8308 0 : xab_pm6fm(77, 19) = 2.0264000893_dp
8309 0 : xab_pm6fm(77, 35) = 0.1718789935_dp
8310 0 : xab_pm6fm(77, 53) = 1.4971480370_dp
8311 0 : xab_pm6fm(77, 77) = 11.1751928329_dp
8312 0 : xab_pm6fm(78, 1) = 8.9240150452_dp
8313 0 : xab_pm6fm(78, 6) = 3.4934029579_dp
8314 0 : xab_pm6fm(78, 7) = 0.5407299995_dp
8315 0 : xab_pm6fm(78, 8) = 0.4877560139_dp
8316 0 : xab_pm6fm(78, 9) = 5.6170139313_dp
8317 0 : xab_pm6fm(78, 13) = 1.0569299459_dp
8318 0 : xab_pm6fm(78, 14) = 0.0999900028_dp
8319 0 : xab_pm6fm(78, 15) = 0.2337120026_dp
8320 0 : xab_pm6fm(78, 16) = 2.2242629528_dp
8321 0 : xab_pm6fm(78, 17) = 0.3410010040_dp
8322 0 : xab_pm6fm(78, 35) = 0.5203610063_dp
8323 0 : xab_pm6fm(78, 53) = 4.6012477875_dp
8324 0 : xab_pm6fm(78, 78) = 9.0102519989_dp
8325 0 : xab_pm6fm(79, 1) = 2.6052830219_dp
8326 0 : xab_pm6fm(79, 6) = 21.4856338501_dp
8327 0 : xab_pm6fm(79, 7) = 0.2220589966_dp
8328 0 : xab_pm6fm(79, 8) = 0.0771920010_dp
8329 0 : xab_pm6fm(79, 9) = 9.5943841934_dp
8330 0 : xab_pm6fm(79, 13) = 1.0571399927_dp
8331 0 : xab_pm6fm(79, 15) = 0.0670010000_dp
8332 0 : xab_pm6fm(79, 16) = 21.6191444397_dp
8333 0 : xab_pm6fm(79, 17) = 2.2577021122_dp
8334 0 : xab_pm6fm(79, 35) = 0.0042369999_dp
8335 0 : xab_pm6fm(79, 53) = 0.0088160001_dp
8336 0 : xab_pm6fm(79, 79) = 0.0130909998_dp
8337 0 : xab_pm6fm(80, 1) = 0.7993990183_dp
8338 0 : xab_pm6fm(80, 6) = 0.1471280009_dp
8339 0 : xab_pm6fm(80, 7) = 0.0502399988_dp
8340 0 : xab_pm6fm(80, 8) = 0.2407200038_dp
8341 0 : xab_pm6fm(80, 9) = 0.1138269976_dp
8342 0 : xab_pm6fm(80, 14) = 3.6807401180_dp
8343 0 : xab_pm6fm(80, 15) = 0.2149509937_dp
8344 0 : xab_pm6fm(80, 16) = 0.3473829925_dp
8345 0 : xab_pm6fm(80, 17) = 0.0536600016_dp
8346 0 : xab_pm6fm(80, 22) = 2.9572000504_dp
8347 0 : xab_pm6fm(80, 35) = 0.1723629981_dp
8348 0 : xab_pm6fm(80, 52) = 0.2127320021_dp
8349 0 : xab_pm6fm(80, 53) = 0.3420580029_dp
8350 0 : xab_pm6fm(80, 80) = 0.4232760072_dp
8351 0 : xab_pm6fm(81, 1) = 0.1382050067_dp
8352 0 : xab_pm6fm(81, 5) = 10.5043382645_dp
8353 0 : xab_pm6fm(81, 6) = 0.5828949809_dp
8354 0 : xab_pm6fm(81, 7) = 0.1588120013_dp
8355 0 : xab_pm6fm(81, 8) = 0.6369060278_dp
8356 0 : xab_pm6fm(81, 9) = 0.2261659950_dp
8357 0 : xab_pm6fm(81, 16) = 0.3034259975_dp
8358 0 : xab_pm6fm(81, 17) = 0.1620370001_dp
8359 0 : xab_pm6fm(81, 35) = 0.2968359888_dp
8360 0 : xab_pm6fm(81, 53) = 0.4300329983_dp
8361 0 : xab_pm6fm(81, 81) = 9.5351266861_dp
8362 0 : xab_pm6fm(82, 1) = 0.8400959969_dp
8363 0 : xab_pm6fm(82, 3) = 1.2850639820_dp
8364 0 : xab_pm6fm(82, 5) = 1.1381570101_dp
8365 0 : xab_pm6fm(82, 6) = 0.4046559930_dp
8366 0 : xab_pm6fm(82, 7) = 0.3357869983_dp
8367 0 : xab_pm6fm(82, 8) = 0.7825059891_dp
8368 0 : xab_pm6fm(82, 9) = 8.3685617447_dp
8369 0 : xab_pm6fm(82, 15) = 5.0331997871_dp
8370 0 : xab_pm6fm(82, 16) = 0.1751500070_dp
8371 0 : xab_pm6fm(82, 17) = 0.1648139954_dp
8372 0 : xab_pm6fm(82, 23) = 1.0000000000_dp
8373 0 : xab_pm6fm(82, 24) = 1.0291099548_dp
8374 0 : xab_pm6fm(82, 30) = 1.0000000000_dp
8375 0 : xab_pm6fm(82, 34) = 0.1111949980_dp
8376 0 : xab_pm6fm(82, 35) = 0.1482290030_dp
8377 0 : xab_pm6fm(82, 41) = 1.0000000000_dp
8378 0 : xab_pm6fm(82, 42) = 5.0000000000_dp
8379 0 : xab_pm6fm(82, 52) = 0.8090419769_dp
8380 0 : xab_pm6fm(82, 53) = 0.2674260139_dp
8381 0 : xab_pm6fm(82, 82) = 2.3623430729_dp
8382 0 : xab_pm6fm(83, 1) = 1.3974620104_dp
8383 0 : xab_pm6fm(83, 3) = 0.6953200102_dp
8384 0 : xab_pm6fm(83, 6) = 0.5761790276_dp
8385 0 : xab_pm6fm(83, 7) = 0.1527380049_dp
8386 0 : xab_pm6fm(83, 8) = 0.3330419958_dp
8387 0 : xab_pm6fm(83, 9) = 1.0353239775_dp
8388 0 : xab_pm6fm(83, 16) = 0.6209970117_dp
8389 0 : xab_pm6fm(83, 17) = 0.3268710077_dp
8390 0 : xab_pm6fm(83, 34) = 0.6512079835_dp
8391 0 : xab_pm6fm(83, 35) = 0.3811700046_dp
8392 0 : xab_pm6fm(83, 53) = 0.8623769879_dp
8393 0 : xab_pm6fm(83, 83) = 1.1682139635_dp
8394 :
8395 0 : aab_pm6fm(1, 1) = 4.7169_dp
8396 0 : aab_pm6fm(2, 1) = 2.9898810387_dp
8397 0 : aab_pm6fm(2, 2) = 3.7835590839_dp
8398 0 : aab_pm6fm(3, 1) = 2.1362650394_dp
8399 0 : aab_pm6fm(3, 2) = 3.1124029160_dp
8400 0 : aab_pm6fm(3, 3) = 4.7146739960_dp
8401 0 : aab_pm6fm(4, 1) = 2.4754180908_dp
8402 0 : aab_pm6fm(4, 2) = 3.3067018986_dp
8403 0 : aab_pm6fm(4, 3) = 2.2367279530_dp
8404 0 : aab_pm6fm(4, 4) = 1.4999070168_dp
8405 0 : aab_pm6fm(5, 1) = 2.6152310371_dp
8406 0 : aab_pm6fm(5, 2) = 3.1631400585_dp
8407 0 : aab_pm6fm(5, 3) = 3.7593970299_dp
8408 0 : aab_pm6fm(5, 4) = 1.8889980316_dp
8409 0 : aab_pm6fm(5, 5) = 3.3186240196_dp
8410 0 : aab_pm6fm(6, 1) = 1.0278060000_dp
8411 0 : aab_pm6fm(6, 2) = 3.0427050591_dp
8412 0 : aab_pm6fm(6, 3) = 3.2418739796_dp
8413 0 : aab_pm6fm(6, 4) = 4.2128820419_dp
8414 0 : aab_pm6fm(6, 5) = 2.9190070629_dp
8415 0 : aab_pm6fm(6, 6) = 2.6137130260_dp
8416 0 : aab_pm6fm(7, 1) = 0.9694060087_dp
8417 0 : aab_pm6fm(7, 2) = 2.8143389225_dp
8418 0 : aab_pm6fm(7, 3) = 2.6406230927_dp
8419 0 : aab_pm6fm(7, 4) = 2.5808949471_dp
8420 0 : aab_pm6fm(7, 5) = 2.4770040512_dp
8421 0 : aab_pm6fm(7, 6) = 2.6861081123_dp
8422 0 : aab_pm6fm(7, 7) = 2.5745019913_dp
8423 0 : aab_pm6fm(8, 1) = 1.9896_dp
8424 0 : aab_pm6fm(8, 2) = 3.6537749767_dp
8425 0 : aab_pm6fm(8, 3) = 2.5844419003_dp
8426 0 : aab_pm6fm(8, 4) = 3.0518670082_dp
8427 0 : aab_pm6fm(8, 5) = 2.6953508854_dp
8428 0 : aab_pm6fm(8, 6) = 2.8896069527_dp
8429 0 : aab_pm6fm(8, 7) = 2.7842919827_dp
8430 0 : aab_pm6fm(8, 8) = 2.5750_dp
8431 0 : aab_pm6fm(9, 1) = 3.1367399693_dp
8432 0 : aab_pm6fm(9, 2) = 2.8565430641_dp
8433 0 : aab_pm6fm(9, 3) = 3.0439009666_dp
8434 0 : aab_pm6fm(9, 4) = 3.7269229889_dp
8435 0 : aab_pm6fm(9, 5) = 2.8238370419_dp
8436 0 : aab_pm6fm(9, 6) = 3.0276000500_dp
8437 0 : aab_pm6fm(9, 7) = 2.8566460609_dp
8438 0 : aab_pm6fm(9, 8) = 3.0154440403_dp
8439 0 : aab_pm6fm(9, 9) = 3.1757590771_dp
8440 0 : aab_pm6fm(10, 1) = 5.9996800423_dp
8441 0 : aab_pm6fm(10, 2) = 3.6777579784_dp
8442 0 : aab_pm6fm(10, 3) = 2.1936659813_dp
8443 0 : aab_pm6fm(10, 4) = 1.3165880442_dp
8444 0 : aab_pm6fm(10, 5) = 2.7561900616_dp
8445 0 : aab_pm6fm(10, 6) = 3.4411880970_dp
8446 0 : aab_pm6fm(10, 7) = 4.4263701439_dp
8447 0 : aab_pm6fm(10, 8) = 2.8895869255_dp
8448 0 : aab_pm6fm(10, 9) = 3.6756110191_dp
8449 0 : aab_pm6fm(10, 10) = 3.9745669365_dp
8450 0 : aab_pm6fm(11, 1) = 0.5003259778_dp
8451 0 : aab_pm6fm(11, 2) = 1.7030290365_dp
8452 0 : aab_pm6fm(11, 3) = 1.2672990561_dp
8453 0 : aab_pm6fm(11, 4) = 1.2554800510_dp
8454 0 : aab_pm6fm(11, 5) = 1.5699609518_dp
8455 0 : aab_pm6fm(11, 6) = 2.1960499287_dp
8456 0 : aab_pm6fm(11, 7) = 2.4943840504_dp
8457 0 : aab_pm6fm(11, 8) = 1.9814490080_dp
8458 0 : aab_pm6fm(11, 9) = 2.6195509434_dp
8459 0 : aab_pm6fm(11, 10) = 1.7742359638_dp
8460 0 : aab_pm6fm(11, 11) = 0.4464350045_dp
8461 0 : aab_pm6fm(12, 1) = 2.6515939236_dp
8462 0 : aab_pm6fm(12, 2) = 2.2106029987_dp
8463 0 : aab_pm6fm(12, 3) = 1.1843800545_dp
8464 0 : aab_pm6fm(12, 4) = 1.5575909615_dp
8465 0 : aab_pm6fm(12, 5) = 2.5274410248_dp
8466 0 : aab_pm6fm(12, 6) = 3.0409460068_dp
8467 0 : aab_pm6fm(12, 7) = 2.0791249275_dp
8468 0 : aab_pm6fm(12, 8) = 2.2515199184_dp
8469 0 : aab_pm6fm(12, 9) = 3.3622078896_dp
8470 0 : aab_pm6fm(12, 10) = 2.0316760540_dp
8471 0 : aab_pm6fm(12, 11) = 1.5067729950_dp
8472 0 : aab_pm6fm(12, 12) = 1.0935729742_dp
8473 0 : aab_pm6fm(13, 1) = 2.0259959698_dp
8474 0 : aab_pm6fm(13, 2) = 2.2558300495_dp
8475 0 : aab_pm6fm(13, 3) = 1.5815930367_dp
8476 0 : aab_pm6fm(13, 4) = 1.9382369518_dp
8477 0 : aab_pm6fm(13, 5) = 2.0595688820_dp
8478 0 : aab_pm6fm(13, 6) = 2.2674400806_dp
8479 0 : aab_pm6fm(13, 7) = 2.0097539425_dp
8480 0 : aab_pm6fm(13, 8) = 2.4986600876_dp
8481 0 : aab_pm6fm(13, 9) = 3.0842580795_dp
8482 0 : aab_pm6fm(13, 10) = 2.4478690624_dp
8483 0 : aab_pm6fm(13, 11) = 1.2028709650_dp
8484 0 : aab_pm6fm(13, 12) = 1.9725300074_dp
8485 0 : aab_pm6fm(13, 13) = 1.3877140284_dp
8486 0 : aab_pm6fm(14, 1) = 1.8969500065_dp
8487 0 : aab_pm6fm(14, 2) = 2.0404980183_dp
8488 0 : aab_pm6fm(14, 3) = 1.7896089554_dp
8489 0 : aab_pm6fm(14, 4) = 1.2631319761_dp
8490 0 : aab_pm6fm(14, 5) = 1.9826530218_dp
8491 0 : aab_pm6fm(14, 6) = 1.9844980240_dp
8492 0 : aab_pm6fm(14, 7) = 1.8189879656_dp
8493 0 : aab_pm6fm(14, 8) = 1.9235999584_dp
8494 0 : aab_pm6fm(14, 9) = 2.1310279369_dp
8495 0 : aab_pm6fm(14, 10) = 2.8677840233_dp
8496 0 : aab_pm6fm(14, 11) = 2.0076150894_dp
8497 0 : aab_pm6fm(14, 12) = 3.1397490501_dp
8498 0 : aab_pm6fm(14, 13) = 1.8999999762_dp
8499 0 : aab_pm6fm(14, 14) = 1.3289999962_dp
8500 0 : aab_pm6fm(15, 1) = 1.9265370369_dp
8501 0 : aab_pm6fm(15, 2) = 2.0931580067_dp
8502 0 : aab_pm6fm(15, 3) = 1.3945440054_dp
8503 0 : aab_pm6fm(15, 4) = 1.8000700474_dp
8504 0 : aab_pm6fm(15, 5) = 1.9231679440_dp
8505 0 : aab_pm6fm(15, 6) = 1.9946529865_dp
8506 0 : aab_pm6fm(15, 7) = 2.1470420361_dp
8507 0 : aab_pm6fm(15, 8) = 2.2207679749_dp
8508 0 : aab_pm6fm(15, 9) = 2.2343559265_dp
8509 0 : aab_pm6fm(15, 10) = 2.2190361023_dp
8510 0 : aab_pm6fm(15, 11) = 1.5003199577_dp
8511 0 : aab_pm6fm(15, 12) = 1.3837729692_dp
8512 0 : aab_pm6fm(15, 13) = 1.9807269573_dp
8513 0 : aab_pm6fm(15, 14) = 3.3134660721_dp
8514 0 : aab_pm6fm(15, 15) = 1.5057920218_dp
8515 0 : aab_pm6fm(16, 1) = 2.2159750462_dp
8516 0 : aab_pm6fm(16, 2) = 1.9591490030_dp
8517 0 : aab_pm6fm(16, 3) = 2.2942750454_dp
8518 0 : aab_pm6fm(16, 4) = 2.7817358971_dp
8519 0 : aab_pm6fm(16, 5) = 2.4036960602_dp
8520 0 : aab_pm6fm(16, 6) = 2.2103049755_dp
8521 0 : aab_pm6fm(16, 7) = 2.2899899483_dp
8522 0 : aab_pm6fm(16, 8) = 2.3832890987_dp
8523 0 : aab_pm6fm(16, 9) = 2.1871860027_dp
8524 0 : aab_pm6fm(16, 10) = 2.7870581150_dp
8525 0 : aab_pm6fm(16, 11) = 1.4008500576_dp
8526 0 : aab_pm6fm(16, 12) = 1.5001629591_dp
8527 0 : aab_pm6fm(16, 13) = 1.9767049551_dp
8528 0 : aab_pm6fm(16, 14) = 1.8859159946_dp
8529 0 : aab_pm6fm(16, 15) = 1.5953249931_dp
8530 0 : aab_pm6fm(16, 16) = 1.7945560217_dp
8531 0 : aab_pm6fm(17, 1) = 2.4028859138_dp
8532 0 : aab_pm6fm(17, 2) = 1.6716769934_dp
8533 0 : aab_pm6fm(17, 3) = 2.7830009460_dp
8534 0 : aab_pm6fm(17, 4) = 2.8226759434_dp
8535 0 : aab_pm6fm(17, 5) = 2.2593228817_dp
8536 0 : aab_pm6fm(17, 6) = 2.1621971130_dp
8537 0 : aab_pm6fm(17, 7) = 2.1721339226_dp
8538 0 : aab_pm6fm(17, 8) = 2.3232359886_dp
8539 0 : aab_pm6fm(17, 9) = 2.3132700920_dp
8540 0 : aab_pm6fm(17, 10) = 1.7031509876_dp
8541 0 : aab_pm6fm(17, 11) = 1.8164290190_dp
8542 0 : aab_pm6fm(17, 12) = 2.3918058872_dp
8543 0 : aab_pm6fm(17, 13) = 2.1259388924_dp
8544 0 : aab_pm6fm(17, 14) = 1.6849780083_dp
8545 0 : aab_pm6fm(17, 15) = 1.4683059454_dp
8546 0 : aab_pm6fm(17, 16) = 1.7154350281_dp
8547 0 : aab_pm6fm(17, 17) = 1.8232389688_dp
8548 0 : aab_pm6fm(18, 1) = 4.0561671257_dp
8549 0 : aab_pm6fm(18, 2) = 2.7165620327_dp
8550 0 : aab_pm6fm(18, 3) = 3.1228950024_dp
8551 0 : aab_pm6fm(18, 4) = 3.0440070629_dp
8552 0 : aab_pm6fm(18, 5) = 2.4154710770_dp
8553 0 : aab_pm6fm(18, 6) = 1.4713089466_dp
8554 0 : aab_pm6fm(18, 7) = 2.3268051147_dp
8555 0 : aab_pm6fm(18, 8) = 2.2406730652_dp
8556 0 : aab_pm6fm(18, 9) = 3.9206581116_dp
8557 0 : aab_pm6fm(18, 10) = 2.9637470245_dp
8558 0 : aab_pm6fm(18, 11) = 2.1676769257_dp
8559 0 : aab_pm6fm(18, 12) = 2.0926640034_dp
8560 0 : aab_pm6fm(18, 13) = 2.6451649666_dp
8561 0 : aab_pm6fm(18, 14) = 1.7803499699_dp
8562 0 : aab_pm6fm(18, 15) = 4.3725161552_dp
8563 0 : aab_pm6fm(18, 16) = 2.0493979454_dp
8564 0 : aab_pm6fm(18, 17) = 2.5544490814_dp
8565 0 : aab_pm6fm(18, 18) = 2.3064320087_dp
8566 0 : aab_pm6fm(19, 1) = 0.6481729746_dp
8567 0 : aab_pm6fm(19, 2) = 1.4185010195_dp
8568 0 : aab_pm6fm(19, 3) = 1.0364869833_dp
8569 0 : aab_pm6fm(19, 4) = 1.9318879843_dp
8570 0 : aab_pm6fm(19, 5) = 2.0317680836_dp
8571 0 : aab_pm6fm(19, 6) = 2.2417569160_dp
8572 0 : aab_pm6fm(19, 7) = 2.3258590698_dp
8573 0 : aab_pm6fm(19, 8) = 1.5085710287_dp
8574 0 : aab_pm6fm(19, 9) = 3.1828169823_dp
8575 0 : aab_pm6fm(19, 10) = 1.1380209923_dp
8576 0 : aab_pm6fm(19, 11) = 0.8843070269_dp
8577 0 : aab_pm6fm(19, 12) = 0.8848099709_dp
8578 0 : aab_pm6fm(19, 13) = 1.9760760069_dp
8579 0 : aab_pm6fm(19, 14) = 1.6759300232_dp
8580 0 : aab_pm6fm(19, 15) = 1.4437379837_dp
8581 0 : aab_pm6fm(19, 16) = 2.5121560097_dp
8582 0 : aab_pm6fm(19, 17) = 1.6221630573_dp
8583 0 : aab_pm6fm(19, 18) = 2.3028030396_dp
8584 0 : aab_pm6fm(19, 19) = 1.4355139732_dp
8585 0 : aab_pm6fm(20, 1) = 2.1418590546_dp
8586 0 : aab_pm6fm(20, 2) = 1.7198469639_dp
8587 0 : aab_pm6fm(20, 5) = 1.7000099421_dp
8588 0 : aab_pm6fm(20, 6) = 1.0353050232_dp
8589 0 : aab_pm6fm(20, 7) = 2.3866000175_dp
8590 0 : aab_pm6fm(20, 8) = 3.2638969421_dp
8591 0 : aab_pm6fm(20, 9) = 2.6450529099_dp
8592 0 : aab_pm6fm(20, 10) = 0.9545300007_dp
8593 0 : aab_pm6fm(20, 11) = 3.1071040630_dp
8594 0 : aab_pm6fm(20, 12) = 2.2997999191_dp
8595 0 : aab_pm6fm(20, 13) = 1.6125650406_dp
8596 0 : aab_pm6fm(20, 14) = 1.2187880278_dp
8597 0 : aab_pm6fm(20, 15) = 1.0241420269_dp
8598 0 : aab_pm6fm(20, 16) = 0.9581710100_dp
8599 0 : aab_pm6fm(20, 17) = 2.3833909035_dp
8600 0 : aab_pm6fm(20, 18) = 1.0348809958_dp
8601 0 : aab_pm6fm(20, 19) = 1.1191999912_dp
8602 0 : aab_pm6fm(20, 20) = 1.8896739483_dp
8603 0 : aab_pm6fm(21, 1) = 1.1794849634_dp
8604 0 : aab_pm6fm(21, 6) = 2.6304900646_dp
8605 0 : aab_pm6fm(21, 7) = 2.2700040340_dp
8606 0 : aab_pm6fm(21, 8) = 2.2565159798_dp
8607 0 : aab_pm6fm(21, 9) = 3.1079850197_dp
8608 0 : aab_pm6fm(21, 13) = 1.0035500526_dp
8609 0 : aab_pm6fm(21, 14) = 2.0168700218_dp
8610 0 : aab_pm6fm(21, 15) = 0.8681650162_dp
8611 0 : aab_pm6fm(21, 16) = 0.4229390025_dp
8612 0 : aab_pm6fm(21, 17) = 2.1414740086_dp
8613 0 : aab_pm6fm(21, 21) = 1.1328380108_dp
8614 0 : aab_pm6fm(22, 1) = 0.8326690197_dp
8615 0 : aab_pm6fm(22, 5) = 1.6287100315_dp
8616 0 : aab_pm6fm(22, 6) = 1.5979729891_dp
8617 0 : aab_pm6fm(22, 7) = 1.6786860228_dp
8618 0 : aab_pm6fm(22, 8) = 1.7891180515_dp
8619 0 : aab_pm6fm(22, 9) = 2.3070869446_dp
8620 0 : aab_pm6fm(22, 12) = 1.9113399982_dp
8621 0 : aab_pm6fm(22, 13) = 1.3694859743_dp
8622 0 : aab_pm6fm(22, 14) = 2.8560380936_dp
8623 0 : aab_pm6fm(22, 15) = 2.1519289017_dp
8624 0 : aab_pm6fm(22, 16) = 1.8464390039_dp
8625 0 : aab_pm6fm(22, 17) = 1.4610340595_dp
8626 0 : aab_pm6fm(22, 20) = 2.0000000000_dp
8627 0 : aab_pm6fm(22, 22) = 2.6485970020_dp
8628 0 : aab_pm6fm(23, 1) = 1.2801330090_dp
8629 0 : aab_pm6fm(23, 6) = 2.7898550034_dp
8630 0 : aab_pm6fm(23, 7) = 1.6075400114_dp
8631 0 : aab_pm6fm(23, 8) = 1.6239730120_dp
8632 0 : aab_pm6fm(23, 9) = 1.8251600266_dp
8633 0 : aab_pm6fm(23, 11) = 2.5510098934_dp
8634 0 : aab_pm6fm(23, 15) = 2.5491540432_dp
8635 0 : aab_pm6fm(23, 16) = 2.7041239738_dp
8636 0 : aab_pm6fm(23, 17) = 1.6885290146_dp
8637 0 : aab_pm6fm(23, 19) = 4.5213599205_dp
8638 0 : aab_pm6fm(23, 23) = 4.8323907852_dp
8639 0 : aab_pm6fm(24, 1) = 0.8826609850_dp
8640 0 : aab_pm6fm(24, 6) = 3.6567540169_dp
8641 0 : aab_pm6fm(24, 7) = 3.0291860104_dp
8642 0 : aab_pm6fm(24, 8) = 2.5000000000_dp
8643 0 : aab_pm6fm(24, 9) = 2.7165210247_dp
8644 0 : aab_pm6fm(24, 11) = 2.2950561047_dp
8645 0 : aab_pm6fm(24, 14) = 1.8607599735_dp
8646 0 : aab_pm6fm(24, 15) = 1.6953829527_dp
8647 0 : aab_pm6fm(24, 16) = 2.2609779835_dp
8648 0 : aab_pm6fm(24, 17) = 2.1526179314_dp
8649 0 : aab_pm6fm(24, 19) = 2.0000000000_dp
8650 0 : aab_pm6fm(24, 24) = 4.6554188728_dp
8651 0 : aab_pm6fm(25, 1) = 2.3099400997_dp
8652 0 : aab_pm6fm(25, 6) = 3.0007500648_dp
8653 0 : aab_pm6fm(25, 7) = 2.9214699268_dp
8654 0 : aab_pm6fm(25, 8) = 2.5775399208_dp
8655 0 : aab_pm6fm(25, 9) = 2.7919499874_dp
8656 0 : aab_pm6fm(25, 13) = 1.7683600187_dp
8657 0 : aab_pm6fm(25, 14) = 1.9379589558_dp
8658 0 : aab_pm6fm(25, 15) = 1.9470200539_dp
8659 0 : aab_pm6fm(25, 16) = 2.4825100899_dp
8660 0 : aab_pm6fm(25, 17) = 1.6570099592_dp
8661 0 : aab_pm6fm(25, 20) = 1.4914400578_dp
8662 0 : aab_pm6fm(25, 25) = 2.6654200554_dp
8663 0 : aab_pm6fm(26, 1) = 0.8544880152_dp
8664 0 : aab_pm6fm(26, 6) = 3.9913430214_dp
8665 0 : aab_pm6fm(26, 7) = 2.5004858971_dp
8666 0 : aab_pm6fm(26, 8) = 1.7263129950_dp
8667 0 : aab_pm6fm(26, 9) = 4.2947068214_dp
8668 0 : aab_pm6fm(26, 15) = 2.5675339699_dp
8669 0 : aab_pm6fm(26, 16) = 0.9889910221_dp
8670 0 : aab_pm6fm(26, 17) = 1.2297929525_dp
8671 0 : aab_pm6fm(26, 19) = 2.0000000000_dp
8672 0 : aab_pm6fm(26, 26) = 2.7207849026_dp
8673 0 : aab_pm6fm(27, 1) = 2.9665179253_dp
8674 0 : aab_pm6fm(27, 6) = 3.7162330151_dp
8675 0 : aab_pm6fm(27, 7) = 3.6186380386_dp
8676 0 : aab_pm6fm(27, 8) = 3.7269110680_dp
8677 0 : aab_pm6fm(27, 9) = 3.9563469887_dp
8678 0 : aab_pm6fm(27, 14) = 2.4698050022_dp
8679 0 : aab_pm6fm(27, 15) = 1.1525050402_dp
8680 0 : aab_pm6fm(27, 16) = 2.4292550087_dp
8681 0 : aab_pm6fm(27, 17) = 3.2174971104_dp
8682 0 : aab_pm6fm(27, 27) = 3.2881660461_dp
8683 0 : aab_pm6fm(28, 1) = 2.6352798939_dp
8684 0 : aab_pm6fm(28, 6) = 4.2855129242_dp
8685 0 : aab_pm6fm(28, 7) = 3.8452150822_dp
8686 0 : aab_pm6fm(28, 8) = 2.9372320175_dp
8687 0 : aab_pm6fm(28, 9) = 3.4402410984_dp
8688 0 : aab_pm6fm(28, 14) = 2.0688810349_dp
8689 0 : aab_pm6fm(28, 15) = 3.2602829933_dp
8690 0 : aab_pm6fm(28, 16) = 2.0027520657_dp
8691 0 : aab_pm6fm(28, 17) = 2.2005119324_dp
8692 0 : aab_pm6fm(28, 28) = 1.0979599953_dp
8693 0 : aab_pm6fm(29, 1) = 2.3353590965_dp
8694 0 : aab_pm6fm(29, 6) = 4.6387729645_dp
8695 0 : aab_pm6fm(29, 7) = 4.2143368721_dp
8696 0 : aab_pm6fm(29, 8) = 3.9599509239_dp
8697 0 : aab_pm6fm(29, 9) = 4.4788317680_dp
8698 0 : aab_pm6fm(29, 15) = 0.2106399983_dp
8699 0 : aab_pm6fm(29, 16) = 0.2731119990_dp
8700 0 : aab_pm6fm(29, 17) = 2.7765309811_dp
8701 0 : aab_pm6fm(29, 29) = 3.6168460846_dp
8702 0 : aab_pm6fm(30, 1) = 1.9878909588_dp
8703 0 : aab_pm6fm(30, 6) = 1.8023270369_dp
8704 0 : aab_pm6fm(30, 7) = 1.8445789814_dp
8705 0 : aab_pm6fm(30, 8) = 2.3350539207_dp
8706 0 : aab_pm6fm(30, 9) = 2.4100210667_dp
8707 0 : aab_pm6fm(30, 14) = 1.8320579529_dp
8708 0 : aab_pm6fm(30, 15) = 1.2204799652_dp
8709 0 : aab_pm6fm(30, 16) = 1.4550000429_dp
8710 0 : aab_pm6fm(30, 17) = 1.6251759529_dp
8711 0 : aab_pm6fm(30, 20) = 1.1191799641_dp
8712 0 : aab_pm6fm(30, 30) = 0.9290000200_dp
8713 0 : aab_pm6fm(31, 1) = 1.8473500013_dp
8714 0 : aab_pm6fm(31, 6) = 2.3254098892_dp
8715 0 : aab_pm6fm(31, 7) = 2.1218199730_dp
8716 0 : aab_pm6fm(31, 8) = 2.3483469486_dp
8717 0 : aab_pm6fm(31, 9) = 2.6798689365_dp
8718 0 : aab_pm6fm(31, 14) = 1.9137799740_dp
8719 0 : aab_pm6fm(31, 15) = 2.9796500206_dp
8720 0 : aab_pm6fm(31, 16) = 2.2321081161_dp
8721 0 : aab_pm6fm(31, 17) = 2.0247099400_dp
8722 0 : aab_pm6fm(31, 31) = 1.3346430063_dp
8723 0 : aab_pm6fm(32, 1) = 2.2067930698_dp
8724 0 : aab_pm6fm(32, 6) = 2.2574689388_dp
8725 0 : aab_pm6fm(32, 7) = 1.9882260561_dp
8726 0 : aab_pm6fm(32, 8) = 2.1394131184_dp
8727 0 : aab_pm6fm(32, 9) = 2.3847770691_dp
8728 0 : aab_pm6fm(32, 14) = 0.2997210026_dp
8729 0 : aab_pm6fm(32, 15) = 2.4692909718_dp
8730 0 : aab_pm6fm(32, 16) = 2.0245881081_dp
8731 0 : aab_pm6fm(32, 17) = 1.7712279558_dp
8732 0 : aab_pm6fm(32, 25) = 2.3828339577_dp
8733 0 : aab_pm6fm(32, 27) = 2.8526101112_dp
8734 0 : aab_pm6fm(32, 32) = 2.0190000534_dp
8735 0 : aab_pm6fm(33, 1) = 1.9935270548_dp
8736 0 : aab_pm6fm(33, 6) = 1.8550690413_dp
8737 0 : aab_pm6fm(33, 7) = 1.4965430498_dp
8738 0 : aab_pm6fm(33, 8) = 2.0039501190_dp
8739 0 : aab_pm6fm(33, 9) = 2.0125830173_dp
8740 0 : aab_pm6fm(33, 13) = 1.1527860165_dp
8741 0 : aab_pm6fm(33, 14) = 1.9155999422_dp
8742 0 : aab_pm6fm(33, 16) = 1.9543679953_dp
8743 0 : aab_pm6fm(33, 17) = 1.6910699606_dp
8744 0 : aab_pm6fm(33, 22) = 1.9329110384_dp
8745 0 : aab_pm6fm(33, 27) = 3.3681399822_dp
8746 0 : aab_pm6fm(33, 30) = 1.4591300488_dp
8747 0 : aab_pm6fm(33, 31) = 1.7309770584_dp
8748 0 : aab_pm6fm(33, 33) = 1.5882639885_dp
8749 0 : aab_pm6fm(34, 1) = 2.0350680351_dp
8750 0 : aab_pm6fm(34, 6) = 2.3871181011_dp
8751 0 : aab_pm6fm(34, 7) = 1.9377640486_dp
8752 0 : aab_pm6fm(34, 8) = 2.4842629433_dp
8753 0 : aab_pm6fm(34, 9) = 2.3021800518_dp
8754 0 : aab_pm6fm(34, 14) = 1.5298169851_dp
8755 0 : aab_pm6fm(34, 15) = 1.0481829643_dp
8756 0 : aab_pm6fm(34, 16) = 1.4796060324_dp
8757 0 : aab_pm6fm(34, 17) = 2.1288609505_dp
8758 0 : aab_pm6fm(34, 25) = 2.6480379105_dp
8759 0 : aab_pm6fm(34, 27) = 2.5234498978_dp
8760 0 : aab_pm6fm(34, 30) = 1.1862419844_dp
8761 0 : aab_pm6fm(34, 32) = 2.6690568924_dp
8762 0 : aab_pm6fm(34, 33) = 1.6652799845_dp
8763 0 : aab_pm6fm(34, 34) = 1.7958940268_dp
8764 0 : aab_pm6fm(35, 1) = 2.1928029060_dp
8765 0 : aab_pm6fm(35, 2) = 2.1282749176_dp
8766 0 : aab_pm6fm(35, 3) = 2.0744409561_dp
8767 0 : aab_pm6fm(35, 4) = 2.3671460152_dp
8768 0 : aab_pm6fm(35, 5) = 2.3078899384_dp
8769 0 : aab_pm6fm(35, 6) = 2.0150859356_dp
8770 0 : aab_pm6fm(35, 7) = 4.2249011993_dp
8771 0 : aab_pm6fm(35, 8) = 2.2830460072_dp
8772 0 : aab_pm6fm(35, 9) = 2.0317649841_dp
8773 0 : aab_pm6fm(35, 10) = 2.4641718864_dp
8774 0 : aab_pm6fm(35, 11) = 1.6222180128_dp
8775 0 : aab_pm6fm(35, 12) = 2.1956970692_dp
8776 0 : aab_pm6fm(35, 13) = 1.8941409588_dp
8777 0 : aab_pm6fm(35, 14) = 1.5708249807_dp
8778 0 : aab_pm6fm(35, 15) = 1.4021389484_dp
8779 0 : aab_pm6fm(35, 16) = 1.5098739862_dp
8780 0 : aab_pm6fm(35, 17) = 1.7103309631_dp
8781 0 : aab_pm6fm(35, 18) = 2.4508008957_dp
8782 0 : aab_pm6fm(35, 19) = 1.6160930395_dp
8783 0 : aab_pm6fm(35, 20) = 2.0784049034_dp
8784 0 : aab_pm6fm(35, 21) = 1.7934859991_dp
8785 0 : aab_pm6fm(35, 22) = 1.6748470068_dp
8786 0 : aab_pm6fm(35, 23) = 1.9029040337_dp
8787 0 : aab_pm6fm(35, 24) = 1.5660279989_dp
8788 0 : aab_pm6fm(35, 25) = 2.2838199139_dp
8789 0 : aab_pm6fm(35, 26) = 3.6417820454_dp
8790 0 : aab_pm6fm(35, 27) = 2.6326880455_dp
8791 0 : aab_pm6fm(35, 28) = 2.7721359730_dp
8792 0 : aab_pm6fm(35, 29) = 5.8264069557_dp
8793 0 : aab_pm6fm(35, 30) = 1.4161200523_dp
8794 0 : aab_pm6fm(35, 31) = 1.8191050291_dp
8795 0 : aab_pm6fm(35, 32) = 1.6023659706_dp
8796 0 : aab_pm6fm(35, 33) = 1.5201699734_dp
8797 0 : aab_pm6fm(35, 34) = 1.4837130308_dp
8798 0 : aab_pm6fm(35, 35) = 1.7581460476_dp
8799 0 : aab_pm6fm(36, 1) = 3.7704529762_dp
8800 0 : aab_pm6fm(36, 2) = 1.9969429970_dp
8801 0 : aab_pm6fm(36, 3) = 3.3145620823_dp
8802 0 : aab_pm6fm(36, 4) = 3.2530479431_dp
8803 0 : aab_pm6fm(36, 5) = 2.3631689548_dp
8804 0 : aab_pm6fm(36, 6) = 2.0767381191_dp
8805 0 : aab_pm6fm(36, 7) = 1.6440520287_dp
8806 0 : aab_pm6fm(36, 8) = 0.2922999859_dp
8807 0 : aab_pm6fm(36, 9) = 3.4523210526_dp
8808 0 : aab_pm6fm(36, 10) = 2.8136789799_dp
8809 0 : aab_pm6fm(36, 11) = 2.4805979729_dp
8810 0 : aab_pm6fm(36, 12) = 1.3914870024_dp
8811 0 : aab_pm6fm(36, 13) = 2.4671308994_dp
8812 0 : aab_pm6fm(36, 14) = 1.7640999556_dp
8813 0 : aab_pm6fm(36, 17) = 1.8849740028_dp
8814 0 : aab_pm6fm(36, 18) = 1.9951250553_dp
8815 0 : aab_pm6fm(36, 19) = 2.1824870110_dp
8816 0 : aab_pm6fm(36, 20) = 1.3051970005_dp
8817 0 : aab_pm6fm(36, 35) = 1.5290060043_dp
8818 0 : aab_pm6fm(36, 36) = 1.1353189945_dp
8819 0 : aab_pm6fm(37, 1) = 2.4435560703_dp
8820 0 : aab_pm6fm(37, 2) = 1.2707409859_dp
8821 0 : aab_pm6fm(37, 5) = 5.5322389603_dp
8822 0 : aab_pm6fm(37, 6) = 2.7658300400_dp
8823 0 : aab_pm6fm(37, 7) = 0.7610470057_dp
8824 0 : aab_pm6fm(37, 8) = 1.3349080086_dp
8825 0 : aab_pm6fm(37, 9) = 3.6381220818_dp
8826 0 : aab_pm6fm(37, 10) = 2.2675909996_dp
8827 0 : aab_pm6fm(37, 13) = 0.7987740040_dp
8828 0 : aab_pm6fm(37, 16) = 1.3031840324_dp
8829 0 : aab_pm6fm(37, 17) = 2.2744109631_dp
8830 0 : aab_pm6fm(37, 18) = 2.5109770298_dp
8831 0 : aab_pm6fm(37, 35) = 1.7977659702_dp
8832 0 : aab_pm6fm(37, 36) = 2.2687530518_dp
8833 0 : aab_pm6fm(37, 37) = 1.1808179617_dp
8834 0 : aab_pm6fm(38, 1) = 2.1059141159_dp
8835 0 : aab_pm6fm(38, 6) = 1.9866880178_dp
8836 0 : aab_pm6fm(38, 7) = 2.1836290359_dp
8837 0 : aab_pm6fm(38, 8) = 2.1383988857_dp
8838 0 : aab_pm6fm(38, 9) = 3.0506660938_dp
8839 0 : aab_pm6fm(38, 14) = 2.9697799683_dp
8840 0 : aab_pm6fm(38, 15) = 2.7891499996_dp
8841 0 : aab_pm6fm(38, 16) = 1.5981060266_dp
8842 0 : aab_pm6fm(38, 17) = 1.8541899920_dp
8843 0 : aab_pm6fm(38, 22) = 2.8800299168_dp
8844 0 : aab_pm6fm(38, 35) = 1.5243159533_dp
8845 0 : aab_pm6fm(38, 38) = 1.0000400543_dp
8846 0 : aab_pm6fm(39, 1) = 1.1890530586_dp
8847 0 : aab_pm6fm(39, 6) = 1.3360940218_dp
8848 0 : aab_pm6fm(39, 7) = 1.7787959576_dp
8849 0 : aab_pm6fm(39, 8) = 1.8510299921_dp
8850 0 : aab_pm6fm(39, 9) = 2.6480460167_dp
8851 0 : aab_pm6fm(39, 13) = 1.0034999847_dp
8852 0 : aab_pm6fm(39, 14) = 2.0168199539_dp
8853 0 : aab_pm6fm(39, 15) = 0.9544500113_dp
8854 0 : aab_pm6fm(39, 16) = 0.9716879725_dp
8855 0 : aab_pm6fm(39, 17) = 1.6301519871_dp
8856 0 : aab_pm6fm(39, 35) = 1.4012080431_dp
8857 0 : aab_pm6fm(39, 39) = 1.0126810074_dp
8858 0 : aab_pm6fm(40, 1) = 1.3797030449_dp
8859 0 : aab_pm6fm(40, 6) = 2.0294270515_dp
8860 0 : aab_pm6fm(40, 7) = 1.7070829868_dp
8861 0 : aab_pm6fm(40, 8) = 1.7095700502_dp
8862 0 : aab_pm6fm(40, 9) = 1.9009250402_dp
8863 0 : aab_pm6fm(40, 13) = 1.2706199884_dp
8864 0 : aab_pm6fm(40, 14) = 1.7508330345_dp
8865 0 : aab_pm6fm(40, 15) = 1.0918580294_dp
8866 0 : aab_pm6fm(40, 16) = 2.1297609806_dp
8867 0 : aab_pm6fm(40, 17) = 1.3288350105_dp
8868 0 : aab_pm6fm(40, 35) = 1.4468679428_dp
8869 0 : aab_pm6fm(40, 40) = 3.8659679890_dp
8870 0 : aab_pm6fm(41, 1) = 2.5059120655_dp
8871 0 : aab_pm6fm(41, 6) = 2.6210119724_dp
8872 0 : aab_pm6fm(41, 7) = 2.0238630772_dp
8873 0 : aab_pm6fm(41, 8) = 2.0494890213_dp
8874 0 : aab_pm6fm(41, 9) = 3.0031569004_dp
8875 0 : aab_pm6fm(41, 11) = 2.5510098934_dp
8876 0 : aab_pm6fm(41, 15) = 2.2216079235_dp
8877 0 : aab_pm6fm(41, 16) = 2.2494819164_dp
8878 0 : aab_pm6fm(41, 17) = 2.2152750492_dp
8879 0 : aab_pm6fm(41, 19) = 4.5213599205_dp
8880 0 : aab_pm6fm(41, 35) = 2.0066781044_dp
8881 0 : aab_pm6fm(41, 41) = 1.7279410362_dp
8882 0 : aab_pm6fm(42, 1) = 2.0357480049_dp
8883 0 : aab_pm6fm(42, 6) = 2.1986720562_dp
8884 0 : aab_pm6fm(42, 7) = 1.8694750071_dp
8885 0 : aab_pm6fm(42, 8) = 1.7554240227_dp
8886 0 : aab_pm6fm(42, 9) = 2.2025930882_dp
8887 0 : aab_pm6fm(42, 11) = 2.4407699108_dp
8888 0 : aab_pm6fm(42, 15) = 1.8504409790_dp
8889 0 : aab_pm6fm(42, 16) = 1.9396580458_dp
8890 0 : aab_pm6fm(42, 17) = 1.7833620310_dp
8891 0 : aab_pm6fm(42, 19) = 3.9394199848_dp
8892 0 : aab_pm6fm(42, 24) = 2.6746160984_dp
8893 0 : aab_pm6fm(42, 35) = 1.2833340168_dp
8894 0 : aab_pm6fm(42, 42) = 2.0342540741_dp
8895 0 : aab_pm6fm(43, 1) = 2.8303449154_dp
8896 0 : aab_pm6fm(43, 6) = 3.1983261108_dp
8897 0 : aab_pm6fm(43, 7) = 2.3154170513_dp
8898 0 : aab_pm6fm(43, 8) = 2.4051899910_dp
8899 0 : aab_pm6fm(43, 9) = 3.6048150063_dp
8900 0 : aab_pm6fm(43, 16) = 2.4634010792_dp
8901 0 : aab_pm6fm(43, 17) = 2.5720429420_dp
8902 0 : aab_pm6fm(43, 32) = 2.8528199196_dp
8903 0 : aab_pm6fm(43, 34) = 2.5236599445_dp
8904 0 : aab_pm6fm(43, 35) = 2.8282639980_dp
8905 0 : aab_pm6fm(44, 1) = 2.8928990364_dp
8906 0 : aab_pm6fm(44, 6) = 2.7848329544_dp
8907 0 : aab_pm6fm(44, 7) = 3.0555040836_dp
8908 0 : aab_pm6fm(44, 8) = 3.1349399090_dp
8909 0 : aab_pm6fm(44, 9) = 3.8787109852_dp
8910 0 : aab_pm6fm(44, 14) = 2.7759099007_dp
8911 0 : aab_pm6fm(44, 15) = 0.2989160120_dp
8912 0 : aab_pm6fm(44, 16) = 2.5080759525_dp
8913 0 : aab_pm6fm(44, 17) = 1.7598830462_dp
8914 0 : aab_pm6fm(44, 32) = 2.8523199558_dp
8915 0 : aab_pm6fm(44, 34) = 2.5231599808_dp
8916 0 : aab_pm6fm(44, 35) = 2.5847349167_dp
8917 0 : aab_pm6fm(44, 44) = 0.5720559955_dp
8918 0 : aab_pm6fm(45, 1) = 3.1041650772_dp
8919 0 : aab_pm6fm(45, 6) = 3.4159910679_dp
8920 0 : aab_pm6fm(45, 7) = 3.5854620934_dp
8921 0 : aab_pm6fm(45, 8) = 3.9278299809_dp
8922 0 : aab_pm6fm(45, 9) = 4.0516538620_dp
8923 0 : aab_pm6fm(45, 14) = 2.7764899731_dp
8924 0 : aab_pm6fm(45, 15) = 2.3346068859_dp
8925 0 : aab_pm6fm(45, 16) = 3.1540060043_dp
8926 0 : aab_pm6fm(45, 17) = 3.3001298904_dp
8927 0 : aab_pm6fm(45, 32) = 2.8529000282_dp
8928 0 : aab_pm6fm(45, 34) = 2.5237400532_dp
8929 0 : aab_pm6fm(45, 35) = 2.9280819893_dp
8930 0 : aab_pm6fm(45, 45) = 2.4973280430_dp
8931 0 : aab_pm6fm(46, 1) = 2.1837608814_dp
8932 0 : aab_pm6fm(46, 6) = 4.7771921158_dp
8933 0 : aab_pm6fm(46, 7) = 2.3280460835_dp
8934 0 : aab_pm6fm(46, 8) = 2.1548669338_dp
8935 0 : aab_pm6fm(46, 9) = 4.2373118401_dp
8936 0 : aab_pm6fm(46, 13) = 1.5727200508_dp
8937 0 : aab_pm6fm(46, 14) = 2.9481999874_dp
8938 0 : aab_pm6fm(46, 15) = 0.8036299944_dp
8939 0 : aab_pm6fm(46, 16) = 2.1778008938_dp
8940 0 : aab_pm6fm(46, 17) = 3.8712430000_dp
8941 0 : aab_pm6fm(46, 35) = 5.9948787689_dp
8942 0 : aab_pm6fm(46, 46) = 1.0643750429_dp
8943 0 : aab_pm6fm(47, 1) = 2.8959360123_dp
8944 0 : aab_pm6fm(47, 6) = 4.4043359756_dp
8945 0 : aab_pm6fm(47, 7) = 4.6598711014_dp
8946 0 : aab_pm6fm(47, 8) = 1.8938740492_dp
8947 0 : aab_pm6fm(47, 9) = 4.6284232140_dp
8948 0 : aab_pm6fm(47, 13) = 1.9287999868_dp
8949 0 : aab_pm6fm(47, 15) = 6.0000061989_dp
8950 0 : aab_pm6fm(47, 16) = 3.6531209946_dp
8951 0 : aab_pm6fm(47, 17) = 4.4411759377_dp
8952 0 : aab_pm6fm(47, 35) = 3.6774909496_dp
8953 0 : aab_pm6fm(47, 47) = 2.1276450157_dp
8954 0 : aab_pm6fm(48, 1) = 2.6287479401_dp
8955 0 : aab_pm6fm(48, 6) = 1.4256780148_dp
8956 0 : aab_pm6fm(48, 7) = 0.9704229832_dp
8957 0 : aab_pm6fm(48, 8) = 1.6966730356_dp
8958 0 : aab_pm6fm(48, 9) = 2.3121349812_dp
8959 0 : aab_pm6fm(48, 14) = 1.3712249994_dp
8960 0 : aab_pm6fm(48, 16) = 1.1822019815_dp
8961 0 : aab_pm6fm(48, 17) = 0.9435470104_dp
8962 0 : aab_pm6fm(48, 35) = 1.0014510155_dp
8963 0 : aab_pm6fm(48, 48) = 1.5640439987_dp
8964 0 : aab_pm6fm(49, 1) = 3.0641438961_dp
8965 0 : aab_pm6fm(49, 6) = 2.1892719269_dp
8966 0 : aab_pm6fm(49, 7) = 2.4698679447_dp
8967 0 : aab_pm6fm(49, 8) = 2.6620950699_dp
8968 0 : aab_pm6fm(49, 9) = 2.9487969875_dp
8969 0 : aab_pm6fm(49, 16) = 2.5421309471_dp
8970 0 : aab_pm6fm(49, 17) = 2.2334051132_dp
8971 0 : aab_pm6fm(49, 31) = 1.6288700104_dp
8972 0 : aab_pm6fm(49, 33) = 2.2995519638_dp
8973 0 : aab_pm6fm(49, 34) = 1.9065719843_dp
8974 0 : aab_pm6fm(49, 35) = 2.2579569817_dp
8975 0 : aab_pm6fm(49, 49) = 2.0732409954_dp
8976 0 : aab_pm6fm(50, 1) = 2.6489100456_dp
8977 0 : aab_pm6fm(50, 6) = 2.4405379295_dp
8978 0 : aab_pm6fm(50, 7) = 2.0855889320_dp
8979 0 : aab_pm6fm(50, 8) = 2.7272601128_dp
8980 0 : aab_pm6fm(50, 9) = 3.7242860794_dp
8981 0 : aab_pm6fm(50, 16) = 2.1315419674_dp
8982 0 : aab_pm6fm(50, 17) = 1.7715220451_dp
8983 0 : aab_pm6fm(50, 32) = 2.5246329308_dp
8984 0 : aab_pm6fm(50, 34) = 2.1273770332_dp
8985 0 : aab_pm6fm(50, 35) = 1.5350890160_dp
8986 0 : aab_pm6fm(50, 50) = 0.9210000038_dp
8987 0 : aab_pm6fm(51, 1) = 1.5712720156_dp
8988 0 : aab_pm6fm(51, 6) = 1.6962059736_dp
8989 0 : aab_pm6fm(51, 7) = 0.6761149764_dp
8990 0 : aab_pm6fm(51, 8) = 1.8463840485_dp
8991 0 : aab_pm6fm(51, 9) = 2.1829218864_dp
8992 0 : aab_pm6fm(51, 13) = 1.4226410389_dp
8993 0 : aab_pm6fm(51, 14) = 2.6865899563_dp
8994 0 : aab_pm6fm(51, 16) = 1.4188369513_dp
8995 0 : aab_pm6fm(51, 17) = 1.1172870398_dp
8996 0 : aab_pm6fm(51, 25) = 2.4003200531_dp
8997 0 : aab_pm6fm(51, 27) = 2.2046298981_dp
8998 0 : aab_pm6fm(51, 35) = 1.0639159679_dp
8999 0 : aab_pm6fm(51, 43) = 2.2048499584_dp
9000 0 : aab_pm6fm(51, 44) = 2.2043499947_dp
9001 0 : aab_pm6fm(51, 45) = 2.2049300671_dp
9002 0 : aab_pm6fm(51, 49) = 2.1419329643_dp
9003 0 : aab_pm6fm(51, 51) = 1.3485349417_dp
9004 0 : aab_pm6fm(52, 1) = 2.0391299725_dp
9005 0 : aab_pm6fm(52, 6) = 1.9928159714_dp
9006 0 : aab_pm6fm(52, 7) = 1.7222690582_dp
9007 0 : aab_pm6fm(52, 8) = 1.8530639410_dp
9008 0 : aab_pm6fm(52, 9) = 1.9985760450_dp
9009 0 : aab_pm6fm(52, 13) = 1.3875410557_dp
9010 0 : aab_pm6fm(52, 15) = 1.4537179470_dp
9011 0 : aab_pm6fm(52, 16) = 1.8301700354_dp
9012 0 : aab_pm6fm(52, 17) = 1.3002599478_dp
9013 0 : aab_pm6fm(52, 30) = 1.2189290524_dp
9014 0 : aab_pm6fm(52, 32) = 2.3423719406_dp
9015 0 : aab_pm6fm(52, 33) = 1.1892529726_dp
9016 0 : aab_pm6fm(52, 34) = 1.5660079718_dp
9017 0 : aab_pm6fm(52, 35) = 1.2509399652_dp
9018 0 : aab_pm6fm(52, 48) = 1.3072619438_dp
9019 0 : aab_pm6fm(52, 49) = 1.5409879684_dp
9020 0 : aab_pm6fm(52, 50) = 1.7639410496_dp
9021 0 : aab_pm6fm(52, 52) = 1.1649780273_dp
9022 0 : aab_pm6fm(53, 1) = 2.1399130821_dp
9023 0 : aab_pm6fm(53, 2) = 2.1729838848_dp
9024 0 : aab_pm6fm(53, 3) = 2.1212511063_dp
9025 0 : aab_pm6fm(53, 4) = 2.2880229950_dp
9026 0 : aab_pm6fm(53, 5) = 2.6676049232_dp
9027 0 : aab_pm6fm(53, 6) = 2.0687100887_dp
9028 0 : aab_pm6fm(53, 7) = 1.6775180101_dp
9029 0 : aab_pm6fm(53, 8) = 2.2889189720_dp
9030 0 : aab_pm6fm(53, 9) = 2.2035799026_dp
9031 0 : aab_pm6fm(53, 10) = 2.4144148827_dp
9032 0 : aab_pm6fm(53, 11) = 1.4030900002_dp
9033 0 : aab_pm6fm(53, 12) = 2.0451369286_dp
9034 0 : aab_pm6fm(53, 13) = 1.8160680532_dp
9035 0 : aab_pm6fm(53, 14) = 1.5595790148_dp
9036 0 : aab_pm6fm(53, 15) = 2.1315929890_dp
9037 0 : aab_pm6fm(53, 16) = 1.8551100492_dp
9038 0 : aab_pm6fm(53, 17) = 1.5741610527_dp
9039 0 : aab_pm6fm(53, 18) = 1.5765869617_dp
9040 0 : aab_pm6fm(53, 19) = 1.5397139788_dp
9041 0 : aab_pm6fm(53, 20) = 2.1964900494_dp
9042 0 : aab_pm6fm(53, 21) = 1.8148839474_dp
9043 0 : aab_pm6fm(53, 22) = 1.9334690571_dp
9044 0 : aab_pm6fm(53, 23) = 2.6835200787_dp
9045 0 : aab_pm6fm(53, 24) = 2.6342239380_dp
9046 0 : aab_pm6fm(53, 25) = 2.2665998936_dp
9047 0 : aab_pm6fm(53, 26) = 1.9128290415_dp
9048 0 : aab_pm6fm(53, 27) = 3.2352039814_dp
9049 0 : aab_pm6fm(53, 28) = 1.0853430033_dp
9050 0 : aab_pm6fm(53, 29) = 0.8343049884_dp
9051 0 : aab_pm6fm(53, 30) = 1.3947620392_dp
9052 0 : aab_pm6fm(53, 31) = 1.6717289686_dp
9053 0 : aab_pm6fm(53, 32) = 1.8174250126_dp
9054 0 : aab_pm6fm(53, 33) = 1.2452620268_dp
9055 0 : aab_pm6fm(53, 35) = 1.5793759823_dp
9056 0 : aab_pm6fm(53, 36) = 1.2385740280_dp
9057 0 : aab_pm6fm(53, 37) = 1.4326750040_dp
9058 0 : aab_pm6fm(53, 38) = 1.2620420456_dp
9059 0 : aab_pm6fm(53, 39) = 1.2791099548_dp
9060 0 : aab_pm6fm(53, 40) = 1.9951820374_dp
9061 0 : aab_pm6fm(53, 41) = 1.9672509432_dp
9062 0 : aab_pm6fm(53, 42) = 0.9484609962_dp
9063 0 : aab_pm6fm(53, 43) = 1.2923120260_dp
9064 0 : aab_pm6fm(53, 44) = 3.9532029629_dp
9065 0 : aab_pm6fm(53, 45) = 3.7081699371_dp
9066 0 : aab_pm6fm(53, 46) = 5.1445441246_dp
9067 0 : aab_pm6fm(53, 47) = 2.5931611061_dp
9068 0 : aab_pm6fm(53, 48) = 0.9962379932_dp
9069 0 : aab_pm6fm(53, 49) = 2.3517580032_dp
9070 0 : aab_pm6fm(53, 50) = 1.8556330204_dp
9071 0 : aab_pm6fm(53, 51) = 1.1553150415_dp
9072 0 : aab_pm6fm(53, 52) = 1.4939509630_dp
9073 0 : aab_pm6fm(53, 53) = 1.5199249983_dp
9074 0 : aab_pm6fm(54, 1) = 1.3568609953_dp
9075 0 : aab_pm6fm(54, 2) = 2.4978320599_dp
9076 0 : aab_pm6fm(54, 3) = 2.4668951035_dp
9077 0 : aab_pm6fm(54, 4) = 6.0000028610_dp
9078 0 : aab_pm6fm(54, 5) = 5.0519571304_dp
9079 0 : aab_pm6fm(54, 6) = 1.7044399977_dp
9080 0 : aab_pm6fm(54, 7) = 1.9329520464_dp
9081 0 : aab_pm6fm(54, 8) = 0.8392329812_dp
9082 0 : aab_pm6fm(54, 9) = 1.1288119555_dp
9083 0 : aab_pm6fm(54, 10) = 1.3302019835_dp
9084 0 : aab_pm6fm(54, 11) = 2.1030030251_dp
9085 0 : aab_pm6fm(54, 12) = 2.6984140873_dp
9086 0 : aab_pm6fm(54, 13) = 2.4120390415_dp
9087 0 : aab_pm6fm(54, 14) = 3.0870599747_dp
9088 0 : aab_pm6fm(54, 17) = 1.5463960171_dp
9089 0 : aab_pm6fm(54, 18) = 0.5915200114_dp
9090 0 : aab_pm6fm(54, 19) = 1.1712499857_dp
9091 0 : aab_pm6fm(54, 20) = 1.5106530190_dp
9092 0 : aab_pm6fm(54, 35) = 1.4396179914_dp
9093 0 : aab_pm6fm(54, 36) = 0.5515609980_dp
9094 0 : aab_pm6fm(54, 37) = 1.0878230333_dp
9095 0 : aab_pm6fm(54, 53) = 0.7991549969_dp
9096 0 : aab_pm6fm(54, 54) = 1.2447619438_dp
9097 0 : aab_pm6fm(55, 1) = 0.2648819983_dp
9098 0 : aab_pm6fm(55, 5) = 1.4871100187_dp
9099 0 : aab_pm6fm(55, 6) = 2.1471040249_dp
9100 0 : aab_pm6fm(55, 7) = 2.4465320110_dp
9101 0 : aab_pm6fm(55, 8) = 2.0851390362_dp
9102 0 : aab_pm6fm(55, 9) = 2.8341000080_dp
9103 0 : aab_pm6fm(55, 15) = 2.9249529839_dp
9104 0 : aab_pm6fm(55, 16) = 0.2894119918_dp
9105 0 : aab_pm6fm(55, 17) = 1.6736630201_dp
9106 0 : aab_pm6fm(55, 35) = 1.1671890020_dp
9107 0 : aab_pm6fm(55, 53) = 0.9195619822_dp
9108 0 : aab_pm6fm(55, 55) = 1.1708430052_dp
9109 0 : aab_pm6fm(56, 1) = 6.0001349449_dp
9110 0 : aab_pm6fm(56, 6) = 0.7706260085_dp
9111 0 : aab_pm6fm(56, 7) = 1.1482330561_dp
9112 0 : aab_pm6fm(56, 8) = 1.2830179930_dp
9113 0 : aab_pm6fm(56, 9) = 3.0006179810_dp
9114 0 : aab_pm6fm(56, 13) = 2.1059238911_dp
9115 0 : aab_pm6fm(56, 14) = 1.2404199839_dp
9116 0 : aab_pm6fm(56, 16) = 0.7051879764_dp
9117 0 : aab_pm6fm(56, 17) = 1.0710439682_dp
9118 0 : aab_pm6fm(56, 22) = 2.1760399342_dp
9119 0 : aab_pm6fm(56, 35) = 1.1903460026_dp
9120 0 : aab_pm6fm(56, 53) = 0.9825279713_dp
9121 0 : aab_pm6fm(56, 56) = 0.3392690122_dp
9122 0 : aab_pm6fm(57, 1) = 0.8336669803_dp
9123 0 : aab_pm6fm(57, 6) = 0.6048690081_dp
9124 0 : aab_pm6fm(57, 7) = 0.7588809729_dp
9125 0 : aab_pm6fm(57, 8) = 1.3183330297_dp
9126 0 : aab_pm6fm(57, 9) = 2.3793349266_dp
9127 0 : aab_pm6fm(57, 13) = 1.0035099983_dp
9128 0 : aab_pm6fm(57, 14) = 2.0168199539_dp
9129 0 : aab_pm6fm(57, 15) = 0.9544500113_dp
9130 0 : aab_pm6fm(57, 16) = 1.8341289759_dp
9131 0 : aab_pm6fm(57, 17) = 0.9937530160_dp
9132 0 : aab_pm6fm(57, 35) = 0.7581840158_dp
9133 0 : aab_pm6fm(57, 53) = 0.5926659703_dp
9134 0 : aab_pm6fm(57, 57) = 4.2480669022_dp
9135 0 : aab_pm6fm(64, 1) = 0.3908700049_dp
9136 0 : aab_pm6fm(64, 6) = 0.4468699992_dp
9137 0 : aab_pm6fm(64, 7) = 1.1594099998_dp
9138 0 : aab_pm6fm(64, 8) = 0.8620399833_dp
9139 0 : aab_pm6fm(64, 9) = 1.4979799986_dp
9140 0 : aab_pm6fm(64, 13) = 1.0035099983_dp
9141 0 : aab_pm6fm(64, 14) = 2.0168199539_dp
9142 0 : aab_pm6fm(64, 15) = 0.9544500113_dp
9143 0 : aab_pm6fm(64, 16) = 2.0039300919_dp
9144 0 : aab_pm6fm(64, 17) = 0.8068100214_dp
9145 0 : aab_pm6fm(64, 35) = 0.7158100009_dp
9146 0 : aab_pm6fm(64, 53) = 0.5853599906_dp
9147 0 : aab_pm6fm(64, 64) = 3.3481800556_dp
9148 0 : aab_pm6fm(71, 1) = 1.4157899618_dp
9149 0 : aab_pm6fm(71, 6) = 2.3128130436_dp
9150 0 : aab_pm6fm(71, 7) = 2.1413021088_dp
9151 0 : aab_pm6fm(71, 8) = 2.1924860477_dp
9152 0 : aab_pm6fm(71, 15) = 5.6188201904_dp
9153 0 : aab_pm6fm(71, 17) = 2.7536358833_dp
9154 0 : aab_pm6fm(71, 35) = 2.3226180077_dp
9155 0 : aab_pm6fm(71, 53) = 2.2483479977_dp
9156 0 : aab_pm6fm(72, 1) = 1.4237879515_dp
9157 0 : aab_pm6fm(72, 5) = 1.6334999800_dp
9158 0 : aab_pm6fm(72, 6) = 1.0021940470_dp
9159 0 : aab_pm6fm(72, 7) = 1.3324099779_dp
9160 0 : aab_pm6fm(72, 8) = 1.6332889795_dp
9161 0 : aab_pm6fm(72, 9) = 2.2908029556_dp
9162 0 : aab_pm6fm(72, 12) = 1.9113500118_dp
9163 0 : aab_pm6fm(72, 13) = 0.9491500258_dp
9164 0 : aab_pm6fm(72, 14) = 2.1893000603_dp
9165 0 : aab_pm6fm(72, 15) = 1.2312200069_dp
9166 0 : aab_pm6fm(72, 16) = 2.3271100521_dp
9167 0 : aab_pm6fm(72, 17) = 1.2971169949_dp
9168 0 : aab_pm6fm(72, 20) = 2.0545001030_dp
9169 0 : aab_pm6fm(72, 33) = 1.7994999886_dp
9170 0 : aab_pm6fm(72, 35) = 1.0907590389_dp
9171 0 : aab_pm6fm(72, 53) = 1.0140960217_dp
9172 0 : aab_pm6fm(72, 56) = 2.2648301125_dp
9173 0 : aab_pm6fm(72, 72) = 0.5441439748_dp
9174 0 : aab_pm6fm(73, 1) = 2.2880139351_dp
9175 0 : aab_pm6fm(73, 6) = 1.8389489651_dp
9176 0 : aab_pm6fm(73, 7) = 2.0536789894_dp
9177 0 : aab_pm6fm(73, 8) = 2.4126288891_dp
9178 0 : aab_pm6fm(73, 9) = 3.1073899269_dp
9179 0 : aab_pm6fm(73, 11) = 2.5511200428_dp
9180 0 : aab_pm6fm(73, 15) = 2.5137999058_dp
9181 0 : aab_pm6fm(73, 16) = 2.2467229366_dp
9182 0 : aab_pm6fm(73, 17) = 1.6088049412_dp
9183 0 : aab_pm6fm(73, 19) = 4.5214700699_dp
9184 0 : aab_pm6fm(73, 35) = 1.6403759718_dp
9185 0 : aab_pm6fm(73, 53) = 2.4010529518_dp
9186 0 : aab_pm6fm(73, 73) = 2.0828630924_dp
9187 0 : aab_pm6fm(74, 1) = 2.1308801174_dp
9188 0 : aab_pm6fm(74, 6) = 2.0974800587_dp
9189 0 : aab_pm6fm(74, 7) = 1.5960400105_dp
9190 0 : aab_pm6fm(74, 8) = 1.3590199947_dp
9191 0 : aab_pm6fm(74, 9) = 1.4460500479_dp
9192 0 : aab_pm6fm(74, 11) = 2.5510299206_dp
9193 0 : aab_pm6fm(74, 15) = 2.3380599022_dp
9194 0 : aab_pm6fm(74, 16) = 1.5425699949_dp
9195 0 : aab_pm6fm(74, 17) = 1.3106900454_dp
9196 0 : aab_pm6fm(74, 19) = 4.5213799477_dp
9197 0 : aab_pm6fm(74, 35) = 1.2932599783_dp
9198 0 : aab_pm6fm(74, 53) = 1.5735700130_dp
9199 0 : aab_pm6fm(74, 74) = 2.9408700466_dp
9200 0 : aab_pm6fm(75, 1) = 1.6345000267_dp
9201 0 : aab_pm6fm(75, 6) = 2.3062849045_dp
9202 0 : aab_pm6fm(75, 7) = 1.9183319807_dp
9203 0 : aab_pm6fm(75, 8) = 1.9677469730_dp
9204 0 : aab_pm6fm(75, 9) = 2.1542189121_dp
9205 0 : aab_pm6fm(75, 14) = 2.7759299278_dp
9206 0 : aab_pm6fm(75, 15) = 1.8041679859_dp
9207 0 : aab_pm6fm(75, 16) = 1.0839190483_dp
9208 0 : aab_pm6fm(75, 17) = 1.4338749647_dp
9209 0 : aab_pm6fm(75, 32) = 2.8523399830_dp
9210 0 : aab_pm6fm(75, 34) = 2.5231699944_dp
9211 0 : aab_pm6fm(75, 35) = 1.6030600071_dp
9212 0 : aab_pm6fm(75, 51) = 2.2043600082_dp
9213 0 : aab_pm6fm(75, 53) = 2.6101191044_dp
9214 0 : aab_pm6fm(75, 75) = 6.0002579689_dp
9215 0 : aab_pm6fm(76, 1) = 3.4041800499_dp
9216 0 : aab_pm6fm(76, 6) = 2.3364999294_dp
9217 0 : aab_pm6fm(76, 7) = 1.1430900097_dp
9218 0 : aab_pm6fm(76, 8) = 1.3503600359_dp
9219 0 : aab_pm6fm(76, 9) = 1.5076199770_dp
9220 0 : aab_pm6fm(76, 11) = 2.5507400036_dp
9221 0 : aab_pm6fm(76, 15) = 2.8360900879_dp
9222 0 : aab_pm6fm(76, 16) = 2.8094999790_dp
9223 0 : aab_pm6fm(76, 17) = 1.8330700397_dp
9224 0 : aab_pm6fm(76, 19) = 4.5210900307_dp
9225 0 : aab_pm6fm(76, 35) = 1.7668800354_dp
9226 0 : aab_pm6fm(76, 53) = 2.2037599087_dp
9227 0 : aab_pm6fm(76, 76) = 2.0216300488_dp
9228 0 : aab_pm6fm(77, 1) = 1.0339000225_dp
9229 0 : aab_pm6fm(77, 6) = 1.6902949810_dp
9230 0 : aab_pm6fm(77, 7) = 3.9345080853_dp
9231 0 : aab_pm6fm(77, 8) = 3.7482719421_dp
9232 0 : aab_pm6fm(77, 9) = 2.9827990532_dp
9233 0 : aab_pm6fm(77, 11) = 2.5508201122_dp
9234 0 : aab_pm6fm(77, 15) = 2.7140600681_dp
9235 0 : aab_pm6fm(77, 16) = 3.2048339844_dp
9236 0 : aab_pm6fm(77, 17) = 2.0097699165_dp
9237 0 : aab_pm6fm(77, 19) = 4.5211701393_dp
9238 0 : aab_pm6fm(77, 35) = 2.0381419659_dp
9239 0 : aab_pm6fm(77, 53) = 3.4109139442_dp
9240 0 : aab_pm6fm(77, 77) = 5.7716631889_dp
9241 0 : aab_pm6fm(78, 1) = 4.0011978149_dp
9242 0 : aab_pm6fm(78, 6) = 3.3067219257_dp
9243 0 : aab_pm6fm(78, 7) = 2.3079230785_dp
9244 0 : aab_pm6fm(78, 8) = 2.1105630398_dp
9245 0 : aab_pm6fm(78, 9) = 3.7144410610_dp
9246 0 : aab_pm6fm(78, 13) = 1.5723600388_dp
9247 0 : aab_pm6fm(78, 14) = 0.9999899864_dp
9248 0 : aab_pm6fm(78, 15) = 1.4032390118_dp
9249 0 : aab_pm6fm(78, 16) = 2.7915000916_dp
9250 0 : aab_pm6fm(78, 17) = 2.1085259914_dp
9251 0 : aab_pm6fm(78, 35) = 2.1853070259_dp
9252 0 : aab_pm6fm(78, 53) = 3.0773379803_dp
9253 0 : aab_pm6fm(78, 78) = 3.4042758942_dp
9254 0 : aab_pm6fm(79, 1) = 3.3690409660_dp
9255 0 : aab_pm6fm(79, 6) = 4.5800161362_dp
9256 0 : aab_pm6fm(79, 7) = 2.1380949020_dp
9257 0 : aab_pm6fm(79, 8) = 1.5487630367_dp
9258 0 : aab_pm6fm(79, 9) = 4.4531450272_dp
9259 0 : aab_pm6fm(79, 13) = 1.5725699663_dp
9260 0 : aab_pm6fm(79, 15) = 1.6187130213_dp
9261 0 : aab_pm6fm(79, 16) = 4.3062381744_dp
9262 0 : aab_pm6fm(79, 17) = 3.5394139290_dp
9263 0 : aab_pm6fm(79, 35) = 0.5819110274_dp
9264 0 : aab_pm6fm(79, 53) = 0.5779160261_dp
9265 0 : aab_pm6fm(79, 79) = 0.9031620026_dp
9266 0 : aab_pm6fm(80, 1) = 1.1365870237_dp
9267 0 : aab_pm6fm(80, 6) = 0.7958160043_dp
9268 0 : aab_pm6fm(80, 7) = 0.3321520090_dp
9269 0 : aab_pm6fm(80, 8) = 1.0521450043_dp
9270 0 : aab_pm6fm(80, 9) = 1.2405719757_dp
9271 0 : aab_pm6fm(80, 14) = 2.7708599567_dp
9272 0 : aab_pm6fm(80, 15) = 0.6086040139_dp
9273 0 : aab_pm6fm(80, 16) = 1.0416820049_dp
9274 0 : aab_pm6fm(80, 17) = 0.4307309985_dp
9275 0 : aab_pm6fm(80, 22) = 3.4146299362_dp
9276 0 : aab_pm6fm(80, 35) = 0.6387169957_dp
9277 0 : aab_pm6fm(80, 52) = 0.2915000021_dp
9278 0 : aab_pm6fm(80, 53) = 0.7581620216_dp
9279 0 : aab_pm6fm(80, 80) = 0.4744130075_dp
9280 0 : aab_pm6fm(81, 1) = 0.6736580133_dp
9281 0 : aab_pm6fm(81, 5) = 1.5283470154_dp
9282 0 : aab_pm6fm(81, 6) = 1.3903449774_dp
9283 0 : aab_pm6fm(81, 7) = 0.9823349714_dp
9284 0 : aab_pm6fm(81, 8) = 1.5500680208_dp
9285 0 : aab_pm6fm(81, 9) = 1.4695160389_dp
9286 0 : aab_pm6fm(81, 16) = 0.9948509932_dp
9287 0 : aab_pm6fm(81, 17) = 0.8461930156_dp
9288 0 : aab_pm6fm(81, 35) = 0.8744189739_dp
9289 0 : aab_pm6fm(81, 53) = 0.9020119905_dp
9290 0 : aab_pm6fm(81, 81) = 1.1916840076_dp
9291 0 : aab_pm6fm(82, 1) = 1.5226759911_dp
9292 0 : aab_pm6fm(82, 3) = 1.0018099546_dp
9293 0 : aab_pm6fm(82, 5) = 0.9111970067_dp
9294 0 : aab_pm6fm(82, 6) = 1.5255930424_dp
9295 0 : aab_pm6fm(82, 7) = 1.3173940182_dp
9296 0 : aab_pm6fm(82, 8) = 1.7632100582_dp
9297 0 : aab_pm6fm(82, 9) = 3.2889020443_dp
9298 0 : aab_pm6fm(82, 15) = 4.5167999268_dp
9299 0 : aab_pm6fm(82, 16) = 1.0275189877_dp
9300 0 : aab_pm6fm(82, 17) = 1.0941230059_dp
9301 0 : aab_pm6fm(82, 23) = 1.5000000000_dp
9302 0 : aab_pm6fm(82, 24) = 1.8607599735_dp
9303 0 : aab_pm6fm(82, 30) = 1.5000000000_dp
9304 0 : aab_pm6fm(82, 34) = 2.0000000000_dp
9305 0 : aab_pm6fm(82, 35) = 0.8655499816_dp
9306 0 : aab_pm6fm(82, 41) = 1.5000000000_dp
9307 0 : aab_pm6fm(82, 42) = 2.0000000000_dp
9308 0 : aab_pm6fm(82, 52) = 1.0025589466_dp
9309 0 : aab_pm6fm(82, 53) = 0.9834740162_dp
9310 0 : aab_pm6fm(82, 82) = 1.8817640543_dp
9311 0 : aab_pm6fm(83, 1) = 1.6799050570_dp
9312 0 : aab_pm6fm(83, 3) = 0.3401400149_dp
9313 0 : aab_pm6fm(83, 6) = 1.5340249538_dp
9314 0 : aab_pm6fm(83, 7) = 1.1438759565_dp
9315 0 : aab_pm6fm(83, 8) = 1.5532970428_dp
9316 0 : aab_pm6fm(83, 9) = 2.3554000854_dp
9317 0 : aab_pm6fm(83, 16) = 1.4668790102_dp
9318 0 : aab_pm6fm(83, 17) = 1.2729749680_dp
9319 0 : aab_pm6fm(83, 34) = 1.3447459936_dp
9320 0 : aab_pm6fm(83, 35) = 1.1462329626_dp
9321 0 : aab_pm6fm(83, 53) = 1.3021709919_dp
9322 0 : aab_pm6fm(83, 83) = 1.0740640163_dp
9323 :
9324 0 : DO i = 0, nelem
9325 0 : DO j = i + 1, nelem
9326 0 : xab = xab_pm6fm(i, j) + xab_pm6fm(j, i)
9327 0 : xab_pm6fm(i, j) = xab
9328 0 : xab_pm6fm(j, i) = xab
9329 0 : aab = aab_pm6fm(i, j) + aab_pm6fm(j, i)
9330 0 : aab_pm6fm(i, j) = aab
9331 0 : aab_pm6fm(j, i) = aab
9332 : END DO
9333 : END DO
9334 :
9335 0 : init = 1
9336 :
9337 : END SUBROUTINE init_pm6fm_pair_params
9338 :
9339 : END MODULE semi_empirical_parameters
9340 :
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