WebMO Job Summary

123047: C15H12O2, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C15H12O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -729.484488638 Hartree
Dipole Moment 4.4418 Debye
Server class (123831)
CPU time 1215.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.2035457 0.04014596325
b 0.2162259 0.00721251967
c 0.2032930 0.00678112456

Partial Charges

Atom Symbol Charge
1 C -0.458137  
2 C 0.230730  
3 C 1.070213  
4 C 0.115513  
5 C -0.259191  
6 C -0.030439  
7 C -0.448161  
8 C -0.614455  
9 H 0.100826  
10 H 0.090575  
11 H 0.092685  
12 H 0.092724  
13 H 0.127551  
14 O -0.402014  
15 C 0.084681  
16 C 0.949740  
17 C -0.607534  
18 C -0.322710  
19 C -0.046996  
20 C -0.203359  
21 C 0.037624  
22 H 0.125422  
23 H 0.089712  
24 H 0.089739  
25 H 0.087117  
26 H 0.098752  
27 O -0.416861  
28 H 0.169886  
29 H 0.156366  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.12479
2 - 2 - -19.11639
3 - 2 - -10.27882
4 - 2 - -10.26885
5 - 2 - -10.20072
6 - 2 - -10.19997
7 - 2 - -10.19756
8 - 2 - -10.19528
9 - 2 - -10.19466
10 - 2 - -10.19295
11 - 2 - -10.19234
12 - 2 - -10.19189
13 - 2 - -10.19114
14 - 2 - -10.18959
15 - 2 - -10.18632
16 - 2 - -10.1846
17 - 2 - -10.18378
18 - 2 - -1.06245
19 - 2 - -1.05003
20 - 2 - -0.88222
21 - 2 - -0.87364
22 - 2 - -0.80073
23 - 2 - -0.77965
24 - 2 - -0.77089
25 - 2 - -0.76299
26 - 2 - -0.75396
27 - 2 - -0.66041
28 - 2 - -0.63916
29 - 2 - -0.62766
30 - 2 - -0.61862
31 - 2 - -0.58084
32 - 2 - -0.55882
33 - 2 - -0.53532
34 - 2 - -0.52087
35 - 2 - -0.49243
36 - 2 - -0.48488
37 - 2 - -0.47963
38 - 2 - -0.47429
39 - 2 - -0.46399
40 - 2 - -0.45709
41 - 2 - -0.44504
42 - 2 - -0.44392
43 - 2 - -0.43828
44 - 2 - -0.43073
45 - 2 - -0.42284
46 - 2 - -0.40041
47 - 2 - -0.3957
48 - 2 - -0.38022
49 - 2 - -0.37663
50 - 2 - -0.36983
51 - 2 - -0.36764
52 - 2 - -0.36312
53 - 2 - -0.35703
54 - 2 - -0.28015
55 - 2 - -0.27683
56 - 2 - -0.2757
57 - 2 - -0.27027
58 - 2 - -0.26741
59 - 2 - -0.26033
60 - 0 - -0.07788
61 - 0 - -0.07013
62 - 0 - -0.0333
63 - 0 - -0.02454
64 - 0 - -0.00969
65 - 0 - 0.00205
66 - 0 - 0.01034
67 - 0 - 0.01435
68 - 0 - 0.01852
69 - 0 - 0.02194
70 - 0 - 0.02383
71 - 0 - 0.03254
72 - 0 - 0.03595
73 - 0 - 0.03884
74 - 0 - 0.04446
75 - 0 - 0.05044
76 - 0 - 0.05594
77 - 0 - 0.06054
78 - 0 - 0.06616
79 - 0 - 0.06755
80 - 0 - 0.0751
81 - 0 - 0.07729
82 - 0 - 0.08126
83 - 0 - 0.08818
84 - 0 - 0.09432
85 - 0 - 0.10214
86 - 0 - 0.1062
87 - 0 - 0.11054
88 - 0 - 0.1166
89 - 0 - 0.1249
90 - 0 - 0.12644
91 - 0 - 0.12861
92 - 0 - 0.13293
93 - 0 - 0.13396
94 - 0 - 0.13583
95 - 0 - 0.1416
96 - 0 - 0.14463
97 - 0 - 0.14693
98 - 0 - 0.15001
99 - 0 - 0.15239
100 - 0 - 0.15726
101 - 0 - 0.1583
102 - 0 - 0.15955
103 - 0 - 0.16774
104 - 0 - 0.17383
105 - 0 - 0.17837
106 - 0 - 0.17994
107 - 0 - 0.18617
108 - 0 - 0.18736
109 - 0 - 0.18964
110 - 0 - 0.19303
111 - 0 - 0.19457
112 - 0 - 0.19624
113 - 0 - 0.19889
114 - 0 - 0.20192
115 - 0 - 0.20703
116 - 0 - 0.21052
117 - 0 - 0.21202
118 - 0 - 0.21559
119 - 0 - 0.21842
120 - 0 - 0.22213
121 - 0 - 0.22579
122 - 0 - 0.23152
123 - 0 - 0.23237
124 - 0 - 0.23431
125 - 0 - 0.24109
126 - 0 - 0.24559
127 - 0 - 0.24798
128 - 0 - 0.25643
129 - 0 - 0.25936
130 - 0 - 0.26363
131 - 0 - 0.2646
132 - 0 - 0.26976
133 - 0 - 0.27201
134 - 0 - 0.27545
135 - 0 - 0.28134
136 - 0 - 0.28546
137 - 0 - 0.29443
138 - 0 - 0.29768
139 - 0 - 0.3017
140 - 0 - 0.30647
141 - 0 - 0.31078
142 - 0 - 0.3136
143 - 0 - 0.32096
144 - 0 - 0.32521
145 - 0 - 0.3349
146 - 0 - 0.33926
147 - 0 - 0.34072
148 - 0 - 0.34328
149 - 0 - 0.34731
150 - 0 - 0.35773
151 - 0 - 0.36847
152 - 0 - 0.37007
153 - 0 - 0.38247
154 - 0 - 0.40049
155 - 0 - 0.41236
156 - 0 - 0.42483
157 - 0 - 0.42917
158 - 0 - 0.4419
159 - 0 - 0.45735
160 - 0 - 0.46369
161 - 0 - 0.47035
162 - 0 - 0.47284
163 - 0 - 0.47741
164 - 0 - 0.48315
165 - 0 - 0.49127
166 - 0 - 0.49376
167 - 0 - 0.49765
168 - 0 - 0.50159
169 - 0 - 0.50596
170 - 0 - 0.50826
171 - 0 - 0.51568
172 - 0 - 0.51759
173 - 0 - 0.52697
174 - 0 - 0.53081
175 - 0 - 0.53353
176 - 0 - 0.54065
177 - 0 - 0.54344
178 - 0 - 0.54982
179 - 0 - 0.55353
180 - 0 - 0.56481
181 - 0 - 0.57484
182 - 0 - 0.57712
183 - 0 - 0.59006
184 - 0 - 0.59616
185 - 0 - 0.60911
186 - 0 - 0.61088
187 - 0 - 0.61167
188 - 0 - 0.62034
189 - 0 - 0.62384
190 - 0 - 0.62733
191 - 0 - 0.63157
192 - 0 - 0.63426
193 - 0 - 0.63538
194 - 0 - 0.63716
195 - 0 - 0.64343
196 - 0 - 0.64909
197 - 0 - 0.65155
198 - 0 - 0.66004
199 - 0 - 0.66208
200 - 0 - 0.67188
201 - 0 - 0.68411
202 - 0 - 0.68859
203 - 0 - 0.69685
204 - 0 - 0.70005
205 - 0 - 0.70416
206 - 0 - 0.70881
207 - 0 - 0.71445
208 - 0 - 0.72086
209 - 0 - 0.72902
210 - 0 - 0.73322
211 - 0 - 0.74054
212 - 0 - 0.74702
213 - 0 - 0.7513
214 - 0 - 0.76268
215 - 0 - 0.76725
216 - 0 - 0.77137
217 - 0 - 0.77613
218 - 0 - 0.78284
219 - 0 - 0.7895
220 - 0 - 0.79475
221 - 0 - 0.7987
222 - 0 - 0.8045
223 - 0 - 0.80525
224 - 0 - 0.80904
225 - 0 - 0.81526
226 - 0 - 0.82386
227 - 0 - 0.8251
228 - 0 - 0.82674
229 - 0 - 0.83181
230 - 0 - 0.8353
231 - 0 - 0.83993
232 - 0 - 0.84779
233 - 0 - 0.85465
234 - 0 - 0.86596
235 - 0 - 0.8747
236 - 0 - 0.88141
237 - 0 - 0.88743
238 - 0 - 0.89942
239 - 0 - 0.91537
240 - 0 - 0.93685
241 - 0 - 0.96255
242 - 0 - 0.98764
243 - 0 - 0.99058
244 - 0 - 0.99525
245 - 0 - 1.00554
246 - 0 - 1.00856
247 - 0 - 1.02482
248 - 0 - 1.03676
249 - 0 - 1.03827
250 - 0 - 1.06177
251 - 0 - 1.0696
252 - 0 - 1.09022
253 - 0 - 1.09916
254 - 0 - 1.11385
255 - 0 - 1.12214
256 - 0 - 1.13161
257 - 0 - 1.14017
258 - 0 - 1.15343
259 - 0 - 1.16582
260 - 0 - 1.16721
261 - 0 - 1.17424
262 - 0 - 1.18101
263 - 0 - 1.18935
264 - 0 - 1.19834
265 - 0 - 1.20566
266 - 0 - 1.21836
267 - 0 - 1.22106
268 - 0 - 1.22712
269 - 0 - 1.23478
270 - 0 - 1.23732
271 - 0 - 1.25313
272 - 0 - 1.26735
273 - 0 - 1.28259
274 - 0 - 1.29345
275 - 0 - 1.30025
276 - 0 - 1.30375
277 - 0 - 1.31247
278 - 0 - 1.31654
279 - 0 - 1.32234
280 - 0 - 1.32659
281 - 0 - 1.33552
282 - 0 - 1.33829
283 - 0 - 1.34347
284 - 0 - 1.34455
285 - 0 - 1.34878
286 - 0 - 1.35923
287 - 0 - 1.36932
288 - 0 - 1.38254
289 - 0 - 1.38608
290 - 0 - 1.3991
291 - 0 - 1.41212
292 - 0 - 1.45423
293 - 0 - 1.47218
294 - 0 - 1.47813
295 - 0 - 1.48702
296 - 0 - 1.50166
297 - 0 - 1.50676
298 - 0 - 1.51032
299 - 0 - 1.53634
300 - 0 - 1.54781
301 - 0 - 1.56039
302 - 0 - 1.56928
303 - 0 - 1.57384
304 - 0 - 1.59993
305 - 0 - 1.604
306 - 0 - 1.61661
307 - 0 - 1.62514
308 - 0 - 1.63764
309 - 0 - 1.64177
310 - 0 - 1.65255
311 - 0 - 1.66654
312 - 0 - 1.6805
313 - 0 - 1.69886
314 - 0 - 1.71973
315 - 0 - 1.73048
316 - 0 - 1.74727
317 - 0 - 1.75724
318 - 0 - 1.76847
319 - 0 - 1.78295
320 - 0 - 1.78775
321 - 0 - 1.80656
322 - 0 - 1.82364
323 - 0 - 1.84876
324 - 0 - 1.86573
325 - 0 - 1.91703
326 - 0 - 1.92524
327 - 0 - 1.9527
328 - 0 - 1.96208
329 - 0 - 1.97439
330 - 0 - 1.98118
331 - 0 - 2.00127
332 - 0 - 2.0202
333 - 0 - 2.04409
334 - 0 - 2.06611
335 - 0 - 2.09469
336 - 0 - 2.14037
337 - 0 - 2.16261
338 - 0 - 2.18987
339 - 0 - 2.21818
340 - 0 - 2.22512
341 - 0 - 2.233
342 - 0 - 2.30351
343 - 0 - 2.32079
344 - 0 - 2.32972
345 - 0 - 2.33177
346 - 0 - 2.34194
347 - 0 - 2.34589
348 - 0 - 2.39617
349 - 0 - 2.41677
350 - 0 - 2.47326
351 - 0 - 2.50786
352 - 0 - 2.55678
353 - 0 - 2.58728
354 - 0 - 2.60324
355 - 0 - 2.61154
356 - 0 - 2.63764
357 - 0 - 2.63912
358 - 0 - 2.64671
359 - 0 - 2.65317
360 - 0 - 2.65839
361 - 0 - 2.66305
362 - 0 - 2.66446
363 - 0 - 2.67166
364 - 0 - 2.73182
365 - 0 - 2.73627
366 - 0 - 2.7442
367 - 0 - 2.74877
368 - 0 - 2.7585
369 - 0 - 2.76575
370 - 0 - 2.76796
371 - 0 - 2.78731
372 - 0 - 2.7901
373 - 0 - 2.81045
374 - 0 - 2.82363
375 - 0 - 2.82978
376 - 0 - 2.83387
377 - 0 - 2.8366
378 - 0 - 2.83778
379 - 0 - 2.86633
380 - 0 - 2.88767
381 - 0 - 2.90321
382 - 0 - 2.92159
383 - 0 - 2.94921
384 - 0 - 2.97233
385 - 0 - 2.97781
386 - 0 - 2.99387
387 - 0 - 3.00226
388 - 0 - 3.02184
389 - 0 - 3.07617
390 - 0 - 3.0779
391 - 0 - 3.08626
392 - 0 - 3.10138
393 - 0 - 3.1087
394 - 0 - 3.11194
395 - 0 - 3.11515
396 - 0 - 3.12651
397 - 0 - 3.13893
398 - 0 - 3.14993
399 - 0 - 3.16094
400 - 0 - 3.16351
401 - 0 - 3.19356
402 - 0 - 3.20432
403 - 0 - 3.22215
404 - 0 - 3.26532
405 - 0 - 3.27546
406 - 0 - 3.28096
407 - 0 - 3.2857
408 - 0 - 3.2863
409 - 0 - 3.29006
410 - 0 - 3.3014
411 - 0 - 3.3072
412 - 0 - 3.30913
413 - 0 - 3.31444
414 - 0 - 3.34103
415 - 0 - 3.34447
416 - 0 - 3.34677
417 - 0 - 3.37131
418 - 0 - 3.38427
419 - 0 - 3.39129
420 - 0 - 3.39697
421 - 0 - 3.41572
422 - 0 - 3.42349
423 - 0 - 3.42542
424 - 0 - 3.45353
425 - 0 - 3.46345
426 - 0 - 3.46621
427 - 0 - 3.47986
428 - 0 - 3.48173
429 - 0 - 3.49472
430 - 0 - 3.52132
431 - 0 - 3.52694
432 - 0 - 3.53747
433 - 0 - 3.54839
434 - 0 - 3.56166
435 - 0 - 3.56522
436 - 0 - 3.57379
437 - 0 - 3.5777
438 - 0 - 3.58701
439 - 0 - 3.59427
440 - 0 - 3.59906
441 - 0 - 3.60997
442 - 0 - 3.61508
443 - 0 - 3.62669
444 - 0 - 3.63891
445 - 0 - 3.6402
446 - 0 - 3.65083
447 - 0 - 3.66022
448 - 0 - 3.67452
449 - 0 - 3.69047
450 - 0 - 3.69856
451 - 0 - 3.72045
452 - 0 - 3.73269
453 - 0 - 3.74124
454 - 0 - 3.74907
455 - 0 - 3.7544
456 - 0 - 3.75979
457 - 0 - 3.76444
458 - 0 - 3.76795
459 - 0 - 3.79412
460 - 0 - 3.81195
461 - 0 - 3.8331
462 - 0 - 3.84157
463 - 0 - 3.86258
464 - 0 - 3.87074
465 - 0 - 3.8963
466 - 0 - 3.90394
467 - 0 - 3.91357
468 - 0 - 3.91788
469 - 0 - 3.92513
470 - 0 - 3.9364
471 - 0 - 3.94141
472 - 0 - 3.95158
473 - 0 - 3.96996
474 - 0 - 3.98099
475 - 0 - 4.06552
476 - 0 - 4.07179
477 - 0 - 4.09186
478 - 0 - 4.09732
479 - 0 - 4.11717
480 - 0 - 4.12971
481 - 0 - 4.16593
482 - 0 - 4.20098
483 - 0 - 4.27429
484 - 0 - 4.35488
485 - 0 - 4.41567
486 - 0 - 4.52662
487 - 0 - 4.53644
488 - 0 - 4.57351
489 - 0 - 4.59619
490 - 0 - 4.64925
491 - 0 - 4.67408
492 - 0 - 4.81665
493 - 0 - 4.82617
494 - 0 - 4.89878
495 - 0 - 4.94076
496 - 0 - 5.09024
497 - 0 - 5.13122
498 - 0 - 5.28859
499 - 0 - 5.29643
500 - 0 - 5.42566
501 - 0 - 5.4496
502 - 0 - 6.06302
503 - 0 - 6.09444
504 - 0 - 6.82338
505 - 0 - 6.83443
506 - 0 - 6.88313
507 - 0 - 6.88865
508 - 0 - 7.0631
509 - 0 - 7.06839
510 - 0 - 7.2557
511 - 0 - 7.25889
512 - 0 - 7.2877
513 - 0 - 7.32002
514 - 0 - 23.6571
515 - 0 - 23.68392
516 - 0 - 23.9289
517 - 0 - 23.9587
518 - 0 - 23.98873
519 - 0 - 24.00236
520 - 0 - 24.00983
521 - 0 - 24.05865
522 - 0 - 24.09006
523 - 0 - 24.11336
524 - 0 - 24.12676
525 - 0 - 24.13859
526 - 0 - 24.16824
527 - 0 - 24.19136
528 - 0 - 24.24127
529 - 0 - 50.04582
530 - 0 - 50.07319
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.56126  
2 C 0.57665  
3 C -0.15620  
4 C -0.14725  
5 C -0.20109  
6 C -0.17404  
7 C -0.20454  
8 C -0.17219  
9 H 0.20832  
10 H 0.20950  
11 H 0.20841  
12 H 0.21014  
13 H 0.23170  
14 O -0.55311  
15 C 0.58550  
16 C -0.14998  
17 C -0.16331  
18 C -0.20591  
19 C -0.17505  
20 C -0.20278  
21 C -0.14477  
22 H 0.23030  
23 H 0.20851  
24 H 0.20673  
25 H 0.20788  
26 H 0.20369  
27 O -0.55625  
28 H 0.24937  
29 H 0.23102  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999117988 - -10.056702013
2 C1 Val(2S) 1.072240430 - -0.267411324
3 C1 Ryd(3S) 0.000928553 - 1.317974378
4 C1 Ryd(4S) 0.000210190 - 1.450884693
5 C1 Ryd(5S) 0.000006669 - 22.734589461
6 C1 Val(2p) 1.110990974 - -0.122332054
7 C1 Ryd(4p) 0.002773196 - 0.911602171
8 C1 Ryd(3p) 0.000249568 - 0.753819411
9 C1 Ryd(5p) 0.000149143 - 3.290850143
10 C1 Val(2p) 1.201984072 - -0.125067188
11 C1 Ryd(4p) 0.003568687 - 0.834478400
12 C1 Ryd(3p) 0.000311455 - 0.495510755
13 C1 Ryd(5p) 0.000065532 - 3.334650095
14 C1 Val(2p) 1.159180843 - -0.128260163
15 C1 Ryd(4p) 0.001964156 - 0.617042433
16 C1 Ryd(3p) 0.000235774 - 0.461101474
17 C1 Ryd(5p) 0.000070658 - 3.291924538
18 C1 Ryd(3d) 0.001340013 - 1.481914724
19 C1 Ryd(4d) 0.000191446 - 3.375707144
20 C1 Ryd(3d) 0.001271464 - 1.522483687
21 C1 Ryd(4d) 0.000147635 - 3.397341338
22 C1 Ryd(3d) 0.001614559 - 1.477324345
23 C1 Ryd(4d) 0.000128491 - 3.423824781
24 C1 Ryd(3d) 0.001415665 - 1.572140107
25 C1 Ryd(4d) 0.000135769 - 3.416334566
26 C1 Ryd(3d) 0.000795329 - 1.473912890
27 C1 Ryd(4d) 0.000169224 - 3.433681921
28 C2 Cor(1S) 1.999248725 - -10.151937798
29 C2 Val(2S) 0.842861188 - -0.172500608
30 C2 Ryd(3S) 0.004102880 - 1.095626813
31 C2 Ryd(4S) 0.000095362 - 6.572208038
32 C2 Ryd(5S) 0.000020940 - 16.255383251
33 C2 Val(2p) 0.954734524 - -0.060968913
34 C2 Ryd(4p) 0.005283664 - 1.366344384
35 C2 Ryd(3p) 0.000241795 - 0.667427783
36 C2 Ryd(5p) 0.000175549 - 2.679822485
37 C2 Val(2p) 0.781364107 - -0.111895828
38 C2 Ryd(4p) 0.002895706 - 0.904139507
39 C2 Ryd(3p) 0.000473790 - 0.520155044
40 C2 Ryd(5p) 0.000135069 - 2.628712166
41 C2 Val(2p) 0.810702129 - -0.043351931
42 C2 Ryd(4p) 0.014295061 - 1.125306717
43 C2 Ryd(3p) 0.000478567 - 0.583419850
44 C2 Ryd(5p) 0.000113193 - 2.831113821
45 C2 Ryd(4d) 0.000535261 - 2.807997952
46 C2 Ryd(3d) 0.000357471 - 2.160517796
47 C2 Ryd(4d) 0.000985524 - 2.965985709
48 C2 Ryd(3d) 0.000535637 - 2.764420194
49 C2 Ryd(4d) 0.000951863 - 2.920132274
50 C2 Ryd(3d) 0.000279004 - 2.133808456
51 C2 Ryd(4d) 0.000724037 - 2.857929054
52 C2 Ryd(3d) 0.000295762 - 2.363085853
53 C2 Ryd(4d) 0.001160055 - 2.940798663
54 C2 Ryd(3d) 0.000298592 - 2.499186085
55 C3 Cor(1S) 1.998921782 - -10.054410288
56 C3 Val(2S) 0.907954450 - -0.161959587
57 C3 Ryd(3S) 0.001237477 - 1.155447432
58 C3 Ryd(4S) 0.000081275 - 1.827701696
59 C3 Ryd(5S) 0.000005226 - 20.660717943
60 C3 Val(2p) 1.081075162 - -0.089053811
61 C3 Ryd(4p) 0.006087746 - 1.252731060
62 C3 Ryd(3p) 0.000198971 - 0.696956136
63 C3 Ryd(5p) 0.000115698 - 3.525941520
64 C3 Val(2p) 1.056560929 - -0.117412330
65 C3 Ryd(4p) 0.001868816 - 0.735252355
66 C3 Ryd(3p) 0.000276106 - 0.469505686
67 C3 Ryd(5p) 0.000063823 - 2.988769431
68 C3 Val(2p) 1.090866941 - -0.090409240
69 C3 Ryd(4p) 0.004859778 - 1.134626382
70 C3 Ryd(3p) 0.000235509 - 0.575639379
71 C3 Ryd(5p) 0.000141446 - 3.484925964
72 C3 Ryd(3d) 0.000579055 - 1.483109834
73 C3 Ryd(4d) 0.000214524 - 3.540481721
74 C3 Ryd(3d) 0.000774685 - 1.968984315
75 C3 Ryd(4d) 0.000579454 - 3.727372495
76 C3 Ryd(3d) 0.000675456 - 1.741460454
77 C3 Ryd(4d) 0.000279287 - 3.485114702
78 C3 Ryd(3d) 0.000923841 - 1.654137739
79 C3 Ryd(4d) 0.000288143 - 3.585024399
80 C3 Ryd(3d) 0.000814133 - 1.799464359
81 C3 Ryd(4d) 0.000518426 - 3.537923747
82 C4 Cor(1S) 1.999064396 - -10.042644188
83 C4 Val(2S) 0.945684312 - -0.173255235
84 C4 Ryd(4S) 0.001629566 - 1.047034486
85 C4 Ryd(3S) 0.000070079 - 1.039209158
86 C4 Ryd(5S) 0.000019469 - 21.445383650
87 C4 Val(2p) 1.075859667 - -0.067559723
88 C4 Ryd(4p) 0.004625285 - 1.032984362
89 C4 Ryd(3p) 0.000395084 - 0.606789347
90 C4 Ryd(5p) 0.000172520 - 3.460950343
91 C4 Val(2p) 0.973994569 - -0.106158860
92 C4 Ryd(4p) 0.001766587 - 0.615609913
93 C4 Ryd(3p) 0.000431398 - 0.376328746
94 C4 Ryd(5p) 0.000050613 - 2.966196407
95 C4 Val(2p) 1.132414180 - -0.077486749
96 C4 Ryd(4p) 0.005683343 - 0.950825086
97 C4 Ryd(3p) 0.000304807 - 0.421800548
98 C4 Ryd(5p) 0.000065109 - 3.417999216
99 C4 Ryd(3d) 0.000618850 - 1.756416589
100 C4 Ryd(4d) 0.000245303 - 3.228302204
101 C4 Ryd(3d) 0.000758051 - 1.914132954
102 C4 Ryd(4d) 0.000551593 - 3.499110668
103 C4 Ryd(3d) 0.000849331 - 1.619460864
104 C4 Ryd(4d) 0.000137074 - 3.210705721
105 C4 Ryd(3d) 0.000770529 - 1.876131901
106 C4 Ryd(4d) 0.000163483 - 3.328051327
107 C4 Ryd(3d) 0.000573253 - 1.722843798
108 C4 Ryd(4d) 0.000346670 - 3.319902954
109 C5 Cor(1S) 1.999148956 - -10.045786586
110 C5 Val(2S) 0.951767007 - -0.182152632
111 C5 Ryd(3S) 0.001152558 - 1.368335244
112 C5 Ryd(4S) 0.000088762 - 1.669590837
113 C5 Ryd(5S) 0.000005319 - 20.342045794
114 C5 Val(2p) 1.090169423 - -0.071075146
115 C5 Ryd(4p) 0.004835636 - 0.887855171
116 C5 Ryd(3p) 0.000353536 - 0.443869472
117 C5 Ryd(5p) 0.000158628 - 3.372970954
118 C5 Val(2p) 1.036880210 - -0.112369175
119 C5 Ryd(4p) 0.002371717 - 0.655165767
120 C5 Ryd(3p) 0.000294717 - 0.312725996
121 C5 Ryd(5p) 0.000033634 - 2.906199438
122 C5 Val(2p) 1.103662625 - -0.079215116
123 C5 Ryd(4p) 0.004927128 - 0.906868431
124 C5 Ryd(3p) 0.000298916 - 0.376774827
125 C5 Ryd(5p) 0.000102769 - 3.318158123
126 C5 Ryd(3d) 0.000502229 - 1.627922794
127 C5 Ryd(4d) 0.000208194 - 3.124709102
128 C5 Ryd(3d) 0.000707617 - 2.193742960
129 C5 Ryd(4d) 0.000629951 - 3.426019159
130 C5 Ryd(3d) 0.000694984 - 1.624781076
131 C5 Ryd(4d) 0.000233383 - 3.142247054
132 C5 Ryd(3d) 0.000846738 - 1.912680286
133 C5 Ryd(4d) 0.000165732 - 3.202231003
134 C5 Ryd(3d) 0.000615296 - 1.792003747
135 C5 Ryd(4d) 0.000238339 - 3.229017251
136 C6 Cor(1S) 1.999149669 - -10.050618871
137 C6 Val(2S) 0.954886241 - -0.187250431
138 C6 Ryd(3S) 0.001237416 - 1.004068449
139 C6 Ryd(4S) 0.000082408 - 2.075316021
140 C6 Ryd(5S) 0.000007269 - 20.464801000
141 C6 Val(2p) 1.156140373 - -0.077136320
142 C6 Ryd(4p) 0.006586717 - 1.026157771
143 C6 Ryd(3p) 0.000240557 - 0.373296220
144 C6 Ryd(5p) 0.000046705 - 3.404912011
145 C6 Val(2p) 0.994111444 - -0.112861433
146 C6 Ryd(4p) 0.001938093 - 0.578997048
147 C6 Ryd(3p) 0.000305858 - 0.346620882
148 C6 Ryd(5p) 0.000055383 - 2.900011016
149 C6 Val(2p) 1.049830446 - -0.077292008
150 C6 Ryd(4p) 0.003907727 - 0.741396484
151 C6 Ryd(3p) 0.000418867 - 0.447622645
152 C6 Ryd(5p) 0.000163783 - 3.318710353
153 C6 Ryd(3d) 0.000588981 - 1.583108516
154 C6 Ryd(4d) 0.000152893 - 3.036528007
155 C6 Ryd(3d) 0.000709576 - 1.921665489
156 C6 Ryd(4d) 0.000344296 - 3.328207493
157 C6 Ryd(3d) 0.000842187 - 1.953556597
158 C6 Ryd(4d) 0.000197203 - 3.172667733
159 C6 Ryd(3d) 0.000672611 - 1.625532707
160 C6 Ryd(4d) 0.000351176 - 3.150246223
161 C6 Ryd(3d) 0.000636054 - 2.019499183
162 C6 Ryd(4d) 0.000431930 - 3.273216330
163 C7 Cor(1S) 1.999151437 - -10.047672024
164 C7 Val(2S) 0.949967678 - -0.184041528
165 C7 Ryd(3S) 0.001248691 - 1.405663401
166 C7 Ryd(4S) 0.000092528 - 1.619519249
167 C7 Ryd(5S) 0.000004538 - 20.354597660
168 C7 Val(2p) 1.076070450 - -0.072499032
169 C7 Ryd(4p) 0.004548520 - 0.852125379
170 C7 Ryd(3p) 0.000352001 - 0.450108999
171 C7 Ryd(5p) 0.000163640 - 3.331348670
172 C7 Val(2p) 1.022885691 - -0.113964367
173 C7 Ryd(4p) 0.002148167 - 0.600019330
174 C7 Ryd(3p) 0.000306169 - 0.334711478
175 C7 Ryd(5p) 0.000057357 - 2.909762424
176 C7 Val(2p) 1.136316772 - -0.083715630
177 C7 Ryd(4p) 0.006029279 - 0.987809641
178 C7 Ryd(3p) 0.000250469 - 0.329521125
179 C7 Ryd(5p) 0.000063278 - 3.327824529
180 C7 Ryd(3d) 0.000569882 - 1.812530891
181 C7 Ryd(4d) 0.000242062 - 3.167162358
182 C7 Ryd(3d) 0.000612816 - 1.938746301
183 C7 Ryd(4d) 0.000501365 - 3.411898836
184 C7 Ryd(3d) 0.000779770 - 1.632817798
185 C7 Ryd(4d) 0.000154927 - 3.141239874
186 C7 Ryd(3d) 0.000832397 - 1.902397223
187 C7 Ryd(4d) 0.000190236 - 3.248880079
188 C7 Ryd(3d) 0.000583631 - 1.737928702
189 C7 Ryd(4d) 0.000413492 - 3.252312990
190 C8 Cor(1S) 1.999077311 - -10.050468182
191 C8 Val(2S) 0.940721263 - -0.180511871
192 C8 Ryd(4S) 0.001196329 - 1.134840702
193 C8 Ryd(3S) 0.000100414 - 0.975987279
194 C8 Ryd(5S) 0.000014589 - 21.430684562
195 C8 Val(2p) 1.094222325 - -0.079237369
196 C8 Ryd(4p) 0.003323613 - 1.133507910
197 C8 Ryd(3p) 0.000334826 - 0.658341290
198 C8 Ryd(5p) 0.000139463 - 3.328671258
199 C8 Val(2p) 1.022735639 - -0.117166850
200 C8 Ryd(4p) 0.002242161 - 0.661405664
201 C8 Ryd(3p) 0.000403555 - 0.407849456
202 C8 Ryd(5p) 0.000036101 - 2.959373217
203 C8 Val(2p) 1.097734273 - -0.079443043
204 C8 Ryd(4p) 0.004522172 - 0.896832178
205 C8 Ryd(3p) 0.000370377 - 0.598864128
206 C8 Ryd(5p) 0.000115448 - 3.311652479
207 C8 Ryd(3d) 0.000561189 - 1.570011117
208 C8 Ryd(4d) 0.000245565 - 3.211753783
209 C8 Ryd(3d) 0.000766397 - 2.109357896
210 C8 Ryd(4d) 0.000640653 - 3.537025175
211 C8 Ryd(3d) 0.000699952 - 1.593958979
212 C8 Ryd(4d) 0.000224926 - 3.241243948
213 C8 Ryd(3d) 0.000814792 - 1.874321959
214 C8 Ryd(4d) 0.000143019 - 3.296639560
215 C8 Ryd(3d) 0.000553233 - 1.765348920
216 C8 Ryd(4d) 0.000248286 - 3.322142853
217 H9 Val(1S) 0.790182709 - 0.028077432
218 H9 Ryd(2S) 0.000660422 - 1.229136100
219 H9 Ryd(3S) 0.000154661 - 1.838254568
220 H9 Ryd(2p) 0.000155436 - 2.637464814
221 H9 Ryd(2p) 0.000253769 - 2.178323291
222 H9 Ryd(2p) 0.000275038 - 2.657836132
223 H10 Val(1S) 0.789175046 - 0.032626207
224 H10 Ryd(2S) 0.000527830 - 1.101715854
225 H10 Ryd(3S) 0.000145126 - 1.968795311
226 H10 Ryd(2p) 0.000122109 - 2.570426937
227 H10 Ryd(2p) 0.000194291 - 2.084275295
228 H10 Ryd(2p) 0.000340195 - 2.688496302
229 H11 Val(1S) 0.790356027 - 0.032816656
230 H11 Ryd(2S) 0.000427807 - 1.027730101
231 H11 Ryd(3S) 0.000147641 - 1.998636717
232 H11 Ryd(2p) 0.000394875 - 2.803541370
233 H11 Ryd(2p) 0.000178252 - 2.071286543
234 H11 Ryd(2p) 0.000083872 - 2.442600960
235 H12 Val(1S) 0.788527592 - 0.036383867
236 H12 Ryd(2S) 0.000525413 - 1.091530382
237 H12 Ryd(3S) 0.000151559 - 1.965399055
238 H12 Ryd(2p) 0.000156706 - 2.602429739
239 H12 Ryd(2p) 0.000247914 - 2.143471584
240 H12 Ryd(2p) 0.000247563 - 2.599652401
241 H13 Val(1S) 0.766336212 - 0.055147144
242 H13 Ryd(2S) 0.001106677 - 1.353877176
243 H13 Ryd(3S) 0.000176617 - 1.747356879
244 H13 Ryd(2p) 0.000173768 - 2.620809095
245 H13 Ryd(2p) 0.000166757 - 2.124138926
246 H13 Ryd(2p) 0.000341525 - 2.728480358
247 O14 Cor(1S) 1.999753476 - -18.855320594
248 O14 Val(2S) 1.691472546 - -0.899523522
249 O14 Ryd(4S) 0.000578717 - 1.991179822
250 O14 Ryd(3S) 0.000202749 - 1.180551130
251 O14 Ryd(5S) 0.000000287 - 49.494269314
252 O14 Val(2p) 1.794164406 - -0.278797201
253 O14 Ryd(3p) 0.003178331 - 0.830459290
254 O14 Ryd(4p) 0.000192695 - 1.514378141
255 O14 Ryd(5p) 0.000018798 - 5.277576538
256 O14 Val(2p) 1.464353796 - -0.265561281
257 O14 Ryd(3p) 0.001562162 - 0.623227823
258 O14 Ryd(4p) 0.000160006 - 1.259415243
259 O14 Ryd(5p) 0.000012959 - 5.055570488
260 O14 Val(2p) 1.576686453 - -0.304852572
261 O14 Ryd(3p) 0.000950709 - 0.642617168
262 O14 Ryd(4p) 0.000178267 - 1.450722390
263 O14 Ryd(5p) 0.000062243 - 5.333404411
264 O14 Ryd(3d) 0.001331476 - 1.651741511
265 O14 Ryd(4d) 0.000004743 - 6.843242815
266 O14 Ryd(3d) 0.005605885 - 1.944811360
267 O14 Ryd(4d) 0.000045756 - 7.022472717
268 O14 Ryd(3d) 0.004735767 - 1.839409853
269 O14 Ryd(4d) 0.000026432 - 6.986851988
270 O14 Ryd(3d) 0.001372055 - 1.673333333
271 O14 Ryd(4d) 0.000024161 - 6.871098632
272 O14 Ryd(3d) 0.006404091 - 1.949194278
273 O14 Ryd(4d) 0.000029093 - 7.032934294
274 C15 Cor(1S) 1.999245878 - -10.141831120
275 C15 Val(2S) 0.836778013 - -0.156721529
276 C15 Ryd(3S) 0.004757767 - 1.129856897
277 C15 Ryd(4S) 0.000135423 - 5.732670879
278 C15 Ryd(5S) 0.000021636 - 17.127132841
279 C15 Val(2p) 0.973422867 - -0.057398797
280 C15 Ryd(4p) 0.004696917 - 1.448819326
281 C15 Ryd(3p) 0.000448723 - 0.678832727
282 C15 Ryd(5p) 0.000171212 - 2.550277554
283 C15 Val(2p) 0.822840681 - -0.020613317
284 C15 Ryd(4p) 0.015496465 - 1.076104764
285 C15 Ryd(3p) 0.000482747 - 0.704758424
286 C15 Ryd(5p) 0.000136246 - 2.809412556
287 C15 Val(2p) 0.744499726 - -0.105788876
288 C15 Ryd(4p) 0.004259526 - 0.823490747
289 C15 Ryd(3p) 0.000421236 - 0.502899849
290 C15 Ryd(5p) 0.000135580 - 2.647282521
291 C15 Ryd(4d) 0.001525488 - 2.864972875
292 C15 Ryd(3d) 0.000509997 - 2.710598731
293 C15 Ryd(4d) 0.000459626 - 2.769228254
294 C15 Ryd(3d) 0.000259031 - 2.084744622
295 C15 Ryd(4d) 0.001040712 - 2.876009570
296 C15 Ryd(3d) 0.000184618 - 2.085187886
297 C15 Ryd(3d) 0.000926151 - 2.892962751
298 C15 Ryd(4d) 0.000589824 - 2.954072306
299 C15 Ryd(4d) 0.000533844 - 2.860019010
300 C15 Ryd(3d) 0.000518477 - 2.095402561
301 C16 Cor(1S) 1.998913940 - -10.044903848
302 C16 Val(2S) 0.906510326 - -0.150821958
303 C16 Ryd(3S) 0.001318037 - 1.115687912
304 C16 Ryd(4S) 0.000137766 - 1.815201419
305 C16 Ryd(5S) 0.000005098 - 20.718390045
306 C16 Val(2p) 1.093338835 - -0.077391832
307 C16 Ryd(4p) 0.005942344 - 1.260269339
308 C16 Ryd(3p) 0.000206431 - 0.672840081
309 C16 Ryd(5p) 0.000156716 - 3.573127342
310 C16 Val(2p) 1.086487351 - -0.075652940
311 C16 Ryd(4p) 0.005977952 - 1.283644504
312 C16 Ryd(3p) 0.000192105 - 0.629392696
313 C16 Ryd(5p) 0.000133382 - 3.544465997
314 C16 Val(2p) 1.042946806 - -0.111456337
315 C16 Ryd(4p) 0.001373975 - 0.673821112
316 C16 Ryd(3p) 0.000310132 - 0.466748981
317 C16 Ryd(5p) 0.000043841 - 2.918285034
318 C16 Ryd(3d) 0.001090531 - 2.096508830
319 C16 Ryd(4d) 0.000720605 - 3.654984569
320 C16 Ryd(3d) 0.000431660 - 1.386270961
321 C16 Ryd(4d) 0.000239165 - 3.488672714
322 C16 Ryd(3d) 0.000515636 - 1.433337548
323 C16 Ryd(4d) 0.000226670 - 3.505344041
324 C16 Ryd(3d) 0.001019151 - 2.072027306
325 C16 Ryd(4d) 0.000630307 - 3.768145638
326 C16 Ryd(3d) 0.000974054 - 1.610585741
327 C16 Ryd(4d) 0.000133737 - 3.562130934
328 C17 Cor(1S) 1.999074662 - -10.042159727
329 C17 Val(2S) 0.939436921 - -0.170821672
330 C17 Ryd(4S) 0.001363101 - 1.118540148
331 C17 Ryd(3S) 0.000115795 - 0.848720362
332 C17 Ryd(5S) 0.000019394 - 21.725563218
333 C17 Val(2p) 1.152422903 - -0.070321800
334 C17 Ryd(4p) 0.005304378 - 1.158635659
335 C17 Ryd(3p) 0.000189444 - 0.602331195
336 C17 Ryd(5p) 0.000082399 - 3.514448515
337 C17 Val(2p) 1.064136186 - -0.062690110
338 C17 Ryd(4p) 0.003351841 - 0.927670574
339 C17 Ryd(3p) 0.000406461 - 0.691572039
340 C17 Ryd(5p) 0.000189029 - 3.401063869
341 C17 Val(2p) 0.990086440 - -0.114217961
342 C17 Ryd(4p) 0.001673776 - 0.600168653
343 C17 Ryd(3p) 0.000393846 - 0.422633815
344 C17 Ryd(5p) 0.000039810 - 2.896172770
345 C17 Ryd(3d) 0.000625578 - 2.113470023
346 C17 Ryd(4d) 0.000426376 - 3.608499019
347 C17 Ryd(3d) 0.000512711 - 1.363396223
348 C17 Ryd(4d) 0.000178491 - 3.158188137
349 C17 Ryd(3d) 0.000526533 - 1.543639390
350 C17 Ryd(4d) 0.000176956 - 3.252875413
351 C17 Ryd(3d) 0.000799730 - 1.999144763
352 C17 Ryd(4d) 0.000696229 - 3.616103743
353 C17 Ryd(3d) 0.001008745 - 1.677849308
354 C17 Ryd(4d) 0.000074372 - 3.301236258
355 C18 Cor(1S) 1.999151128 - -10.039326100
356 C18 Val(2S) 0.949304854 - -0.175385918
357 C18 Ryd(3S) 0.001209304 - 1.398036426
358 C18 Ryd(4S) 0.000107439 - 1.402874681
359 C18 Ryd(5S) 0.000005171 - 20.635982750
360 C18 Val(2p) 1.065366018 - -0.063792095
361 C18 Ryd(4p) 0.004455923 - 0.816881741
362 C18 Ryd(3p) 0.000357876 - 0.506267368
363 C18 Ryd(5p) 0.000181655 - 3.373075523
364 C18 Val(2p) 1.152724878 - -0.069071619
365 C18 Ryd(4p) 0.006392691 - 1.068064536
366 C18 Ryd(3p) 0.000268428 - 0.357080420
367 C18 Ryd(5p) 0.000066879 - 3.377116649
368 C18 Val(2p) 1.019338480 - -0.113346293
369 C18 Ryd(4p) 0.001750511 - 0.576433405
370 C18 Ryd(3p) 0.000335639 - 0.311489006
371 C18 Ryd(5p) 0.000031950 - 2.842416240
372 C18 Ryd(3d) 0.000784266 - 2.102551344
373 C18 Ryd(4d) 0.000445868 - 3.474700540
374 C18 Ryd(3d) 0.000385547 - 1.595408653
375 C18 Ryd(4d) 0.000161185 - 3.103098424
376 C18 Ryd(3d) 0.000520165 - 1.460578767
377 C18 Ryd(4d) 0.000176698 - 3.051671627
378 C18 Ryd(3d) 0.000650658 - 2.134019340
379 C18 Ryd(4d) 0.000653062 - 3.498977656
380 C18 Ryd(3d) 0.001011974 - 1.742516185
381 C18 Ryd(4d) 0.000074759 - 3.160430485
382 C19 Cor(1S) 1.999149533 - -10.042638949
383 C19 Val(2S) 0.954349862 - -0.179077061
384 C19 Ryd(3S) 0.001223537 - 1.024893481
385 C19 Ryd(4S) 0.000088775 - 1.985917090
386 C19 Ryd(5S) 0.000007157 - 20.551947251
387 C19 Val(2p) 1.115193157 - -0.065382934
388 C19 Ryd(4p) 0.005674361 - 0.922512994
389 C19 Ryd(3p) 0.000341061 - 0.421433312
390 C19 Ryd(5p) 0.000110520 - 3.424683293
391 C19 Val(2p) 1.107395777 - -0.066237226
392 C19 Ryd(4p) 0.005339014 - 0.906571592
393 C19 Ryd(3p) 0.000340568 - 0.425908855
394 C19 Ryd(5p) 0.000116506 - 3.400820146
395 C19 Val(2p) 0.979059091 - -0.112142377
396 C19 Ryd(4p) 0.001398553 - 0.538569549
397 C19 Ryd(3p) 0.000299160 - 0.337400920
398 C19 Ryd(5p) 0.000040211 - 2.819343800
399 C19 Ryd(3d) 0.000702980 - 2.140402876
400 C19 Ryd(4d) 0.000781185 - 3.463151216
401 C19 Ryd(3d) 0.000503862 - 1.631242174
402 C19 Ryd(4d) 0.000127493 - 3.014065845
403 C19 Ryd(3d) 0.000565104 - 1.662066060
404 C19 Ryd(4d) 0.000110655 - 3.032779083
405 C19 Ryd(3d) 0.000738410 - 1.993384822
406 C19 Ryd(4d) 0.000346382 - 3.383276618
407 C19 Ryd(3d) 0.000925026 - 1.703941228
408 C19 Ryd(4d) 0.000124419 - 3.123227725
409 C20 Cor(1S) 1.999148856 - -10.037574791
410 C20 Val(2S) 0.951237657 - -0.173841840
411 C20 Ryd(3S) 0.001139473 - 1.361514431
412 C20 Ryd(4S) 0.000096997 - 1.978942583
413 C20 Ryd(5S) 0.000005119 - 20.051638735
414 C20 Val(2p) 1.155782557 - -0.065150451
415 C20 Ryd(4p) 0.006259845 - 1.082150177
416 C20 Ryd(3p) 0.000287340 - 0.334419398
417 C20 Ryd(5p) 0.000074974 - 3.422956312
418 C20 Val(2p) 1.064474971 - -0.062781948
419 C20 Ryd(4p) 0.004264660 - 0.813627365
420 C20 Ryd(3p) 0.000375551 - 0.483763824
421 C20 Ryd(5p) 0.000186536 - 3.369130537
422 C20 Val(2p) 1.012664621 - -0.110699741
423 C20 Ryd(4p) 0.001600489 - 0.574242139
424 C20 Ryd(3p) 0.000306469 - 0.327506695
425 C20 Ryd(5p) 0.000035999 - 2.824365675
426 C20 Ryd(3d) 0.000757337 - 2.139764561
427 C20 Ryd(4d) 0.000463891 - 3.467921881
428 C20 Ryd(3d) 0.000470681 - 1.484979604
429 C20 Ryd(4d) 0.000166635 - 3.014786096
430 C20 Ryd(3d) 0.000480180 - 1.654871843
431 C20 Ryd(4d) 0.000133698 - 3.092032790
432 C20 Ryd(3d) 0.000663307 - 2.132498770
433 C20 Ryd(4d) 0.000646579 - 3.476606556
434 C20 Ryd(3d) 0.000983675 - 1.755295110
435 C20 Ryd(4d) 0.000076868 - 3.138222838
436 C21 Cor(1S) 1.999065212 - -10.034073324
437 C21 Val(2S) 0.945271766 - -0.164398022
438 C21 Ryd(3S) 0.001566693 - 1.086423584
439 C21 Ryd(4S) 0.000076104 - 1.370873550
440 C21 Ryd(5S) 0.000018405 - 21.102334926
441 C21 Val(2p) 1.053395118 - -0.053155163
442 C21 Ryd(4p) 0.004082320 - 0.898400234
443 C21 Ryd(3p) 0.000447896 - 0.547968525
444 C21 Ryd(5p) 0.000180893 - 3.445044988
445 C21 Val(2p) 1.164812259 - -0.065967709
446 C21 Ryd(4p) 0.006464021 - 1.147088611
447 C21 Ryd(3p) 0.000265482 - 0.451796702
448 C21 Ryd(5p) 0.000074751 - 3.520725691
449 C21 Val(2p) 0.962224436 - -0.104888223
450 C21 Ryd(4p) 0.001353969 - 0.598222249
451 C21 Ryd(3p) 0.000435772 - 0.336723077
452 C21 Ryd(5p) 0.000028175 - 2.898935265
453 C21 Ryd(3d) 0.000727650 - 2.090066563
454 C21 Ryd(4d) 0.000360927 - 3.560485535
455 C21 Ryd(3d) 0.000442663 - 1.569129908
456 C21 Ryd(4d) 0.000150506 - 3.187509322
457 C21 Ryd(3d) 0.000566198 - 1.433500621
458 C21 Ryd(4d) 0.000169070 - 3.117442009
459 C21 Ryd(3d) 0.000787229 - 2.078434854
460 C21 Ryd(4d) 0.000707001 - 3.586038901
461 C21 Ryd(3d) 0.001044219 - 1.723048390
462 C21 Ryd(4d) 0.000053385 - 3.251339555
463 H22 Val(1S) 0.767804804 - 0.062587528
464 H22 Ryd(2S) 0.001036553 - 1.382001986
465 H22 Ryd(3S) 0.000169239 - 1.736729084
466 H22 Ryd(2p) 0.000100454 - 2.589101762
467 H22 Ryd(2p) 0.000396853 - 2.844686935
468 H22 Ryd(2p) 0.000190896 - 2.066205731
469 H23 Val(1S) 0.790156961 - 0.042985356
470 H23 Ryd(2S) 0.000527059 - 1.095720436
471 H23 Ryd(3S) 0.000152069 - 1.972274443
472 H23 Ryd(2p) 0.000356291 - 2.820797753
473 H23 Ryd(2p) 0.000085419 - 2.528076312
474 H23 Ryd(2p) 0.000213960 - 2.019240086
475 H24 Val(1S) 0.792015440 - 0.039170672
476 H24 Ryd(2S) 0.000445055 - 1.038556517
477 H24 Ryd(3S) 0.000148071 - 2.005258797
478 H24 Ryd(2p) 0.000247662 - 2.693268543
479 H24 Ryd(2p) 0.000232310 - 2.661058966
480 H24 Ryd(2p) 0.000181118 - 1.983956076
481 H25 Val(1S) 0.790774401 - 0.039110131
482 H25 Ryd(2S) 0.000530942 - 1.128971100
483 H25 Ryd(3S) 0.000147438 - 1.974396002
484 H25 Ryd(2p) 0.000075027 - 2.541755986
485 H25 Ryd(2p) 0.000365457 - 2.807355860
486 H25 Ryd(2p) 0.000221780 - 2.017623991
487 H26 Val(1S) 0.794805815 - 0.033777782
488 H26 Ryd(2S) 0.000674858 - 1.381048134
489 H26 Ryd(3S) 0.000145455 - 1.796957262
490 H26 Ryd(2p) 0.000355243 - 2.864986703
491 H26 Ryd(2p) 0.000111004 - 2.590011135
492 H26 Ryd(2p) 0.000222500 - 2.054187697
493 O27 Cor(1S) 1.999755341 - -18.848029456
494 O27 Val(2S) 1.692526544 - -0.891402784
495 O27 Ryd(4S) 0.000965618 - 1.987830555
496 O27 Ryd(3S) 0.000162684 - 1.166174034
497 O27 Ryd(5S) 0.000000245 - 49.483146104
498 O27 Val(2p) 1.841032902 - -0.265755430
499 O27 Ryd(3p) 0.004611384 - 0.801962149
500 O27 Ryd(4p) 0.000124468 - 1.685335584
501 O27 Ryd(5p) 0.000015833 - 5.028347723
502 O27 Val(2p) 1.599659449 - -0.303762778
503 O27 Ryd(3p) 0.000972802 - 0.744799917
504 O27 Ryd(4p) 0.000126248 - 1.539766656
505 O27 Ryd(5p) 0.000068602 - 5.082660169
506 O27 Val(2p) 1.396708079 - -0.255997294
507 O27 Ryd(3p) 0.000844215 - 0.594307945
508 O27 Ryd(4p) 0.000081150 - 1.335540976
509 O27 Ryd(5p) 0.000019162 - 4.853007982
510 O27 Ryd(3d) 0.005061077 - 1.887977504
511 O27 Ryd(4d) 0.000074835 - 7.052281051
512 O27 Ryd(3d) 0.000860648 - 1.643013993
513 O27 Ryd(4d) 0.000015423 - 6.833917061
514 O27 Ryd(3d) 0.005005495 - 1.878272164
515 O27 Ryd(4d) 0.000012987 - 6.990345354
516 O27 Ryd(3d) 0.005138395 - 1.979081218
517 O27 Ryd(4d) 0.000035077 - 7.002530446
518 O27 Ryd(3d) 0.002355763 - 1.763853689
519 O27 Ryd(4d) 0.000010729 - 6.907853734
520 H28 Val(1S) 0.748349708 - 0.023170824
521 H28 Ryd(2S) 0.001598954 - 1.031735066
522 H28 Ryd(3S) 0.000148031 - 1.962983403
523 H28 Ryd(2p) 0.000143002 - 2.426366598
524 H28 Ryd(2p) 0.000278451 - 2.767061008
525 H28 Ryd(2p) 0.000113948 - 2.204943257
526 H29 Val(1S) 0.766967568 - 0.002971044
527 H29 Ryd(2S) 0.001325334 - 0.845903932
528 H29 Ryd(3S) 0.000110873 - 2.200147619
529 H29 Ryd(2p) 0.000156888 - 2.320213988
530 H29 Ryd(2p) 0.000138805 - 2.312336818
531 H29 Ryd(2p) 0.000280983 - 2.817526428

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(26.88%)p2.72(72.99%)d0.01(0.14%) 1.060652264 - -0.150539874
2 BD(1)C2(C1) 2s(33.76%)p1.96(66.21%)d0.00(0.03%) 0.979631508 - -0.137187193
3 BD(1)C1(C15) 1s(27.69%)p2.61(72.18%)d0.00(0.13%) 1.064271515 - -0.147210022
4 BD(1)C15(C1) 15s(33.56%)p1.98(66.42%)d0.00(0.03%) 0.977380680 - -0.124254341
5 BD(1)C1(H28) 1s(22.59%)p3.42(77.33%)d0.00(0.08%) 1.222226646 - -0.164150080
6 BD(1)H28(C1) 28s(99.97%)p0.00(0.03%) 0.748576147 - 0.025158880
7 BD(1)C1(H29) 1s(22.80%)p3.38(77.11%)d0.00(0.09%) 1.203393524 - -0.168115517
8 BD(1)H29(C1) 29s(99.97%)p0.00(0.03%) 0.767198953 - 0.004957207
9 BD(1)C2(C3) 2s(35.82%)p1.79(64.13%)d0.00(0.04%) 0.987131243 - -0.114076560
10 BD(1)C3(C2) 3s(30.40%)p2.29(69.52%)d0.00(0.08%) 1.057839579 - -0.136510324
11 BD(1)C2(O14) 2s(30.34%)p2.29(69.55%)d0.00(0.11%) 0.692260853 - 0.010765382
12 BD(1)O14(C2) 14s(43.01%)p1.31(56.51%)d0.01(0.48%) 1.312635820 - -0.515773357
13 BD(2)C2(O14) 2s(0.01%)p1.00(99.87%)d0.00(0.12%) 0.737647962 - -0.127887933
14 BD(2)O14(C2) 14s(0.00%)p1.00(99.61%)d0.00(0.38%) 1.369983400 - -0.261016524
15 BD(1)C3(C4) 3s(34.45%)p1.90(65.49%)d0.00(0.07%) 1.022202185 - -0.092175080
16 BD(1)C4(C3) 4s(34.87%)p1.86(65.02%)d0.00(0.11%) 0.972214204 - -0.065472842
17 BD(1)C3(C8) 3s(35.06%)p1.85(64.87%)d0.00(0.07%) 1.017276879 - -0.092443240
18 BD(1)C8(C3) 8s(35.52%)p1.81(64.38%)d0.00(0.10%) 0.980638159 - -0.073309149
19 BD(2)C3(C8) 3s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.042599695 - -0.127268669
20 BD(2)C8(C3) 8s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.975442635 - -0.131014412
21 BD(1)C4(C5) 4s(36.09%)p1.77(63.81%)d0.00(0.10%) 0.999486108 - -0.075990910
22 BD(1)C5(C4) 5s(35.83%)p1.79(64.05%)d0.00(0.11%) 0.994330830 - -0.074063356
23 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.937242800 - -0.120347701
24 BD(2)C5(C4) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.993796786 - -0.126131574
25 BD(1)C4(H13) 4s(28.93%)p2.46(71.03%)d0.00(0.04%) 1.225659626 - -0.145665513
26 BD(1)H13(C4) 13s(99.96%)p0.00(0.04%) 0.766696397 - 0.057897793
27 BD(1)C5(C6) 5s(35.53%)p1.81(64.36%)d0.00(0.11%) 0.997542726 - -0.080504861
28 BD(1)C6(C5) 6s(35.71%)p1.80(64.18%)d0.00(0.11%) 0.998545052 - -0.081012799
29 BD(1)C5(H12) 5s(28.52%)p2.50(71.44%)d0.00(0.04%) 1.204933380 - -0.146497220
30 BD(1)H12(C5) 12s(99.96%)p0.00(0.04%) 0.788876544 - 0.038477984
31 BD(1)C6(C7) 6s(35.74%)p1.79(64.15%)d0.00(0.11%) 0.995658227 - -0.079695115
32 BD(1)C7(C6) 7s(35.72%)p1.80(64.17%)d0.00(0.11%) 0.999860885 - -0.082131712
33 BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.966086600 - -0.127692225
34 BD(2)C7(C6) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.999520141 - -0.128380154
35 BD(1)C6(H11) 6s(28.43%)p2.52(71.52%)d0.00(0.05%) 1.202797278 - -0.148510003
36 BD(1)H11(C6) 11s(99.96%)p0.00(0.04%) 0.790714326 - 0.034813717
37 BD(1)C7(C8) 7s(35.66%)p1.80(64.22%)d0.00(0.12%) 0.990255613 - -0.076835417
38 BD(1)C8(C7) 8s(36.03%)p1.77(63.87%)d0.00(0.10%) 1.004083503 - -0.083355437
39 BD(1)C7(H10) 7s(28.50%)p2.51(71.45%)d0.00(0.04%) 1.203851920 - -0.149219535
40 BD(1)H10(C7) 10s(99.96%)p0.00(0.04%) 0.789525254 - 0.034685388
41 BD(1)C8(H9) 8s(28.32%)p2.53(71.64%)d0.00(0.04%) 1.201522101 - -0.151063246
42 BD(1)H9(C8) 9s(99.96%)p0.00(0.04%) 0.790554888 - 0.030455072
43 BD(1)C15(C16) 15s(35.77%)p1.79(64.18%)d0.00(0.05%) 0.986160642 - -0.101570792
44 BD(1)C16(C15) 16s(30.57%)p2.27(69.36%)d0.00(0.07%) 1.058366490 - -0.124669787
45 BD(1)C15(O27) 15s(30.57%)p2.27(69.31%)d0.00(0.11%) 0.690764803 - 0.022001170
46 BD(1)O27(C15) 27s(42.99%)p1.32(56.57%)d0.01(0.44%) 1.313824778 - -0.507313192
47 BD(2)C15(O27) 15s(0.00%)p1.00(99.87%)d0.00(0.13%) 0.731041804 - -0.116240118
48 BD(2)O27(C15) 27s(0.00%)p1.00(99.63%)d0.00(0.37%) 1.365511771 - -0.251854841
49 BD(1)C16(C17) 16s(34.99%)p1.86(64.94%)d0.00(0.07%) 1.016688040 - -0.082492856
50 BD(1)C17(C16) 17s(35.59%)p1.81(64.30%)d0.00(0.10%) 0.981084795 - -0.064454807
51 BD(2)C16(C17) 16s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.035411707 - -0.115548616
52 BD(2)C17(C16) 17s(0.01%)p1.00(99.96%)d0.00(0.03%) 0.970849552 - -0.120829072
53 BD(1)C16(C21) 16s(34.36%)p1.91(65.58%)d0.00(0.07%) 1.022212458 - -0.082479264
54 BD(1)C21(C16) 21s(34.90%)p1.86(64.99%)d0.00(0.11%) 0.972557726 - -0.056554356
55 BD(1)C17(C18) 17s(36.04%)p1.77(63.86%)d0.00(0.10%) 1.003525133 - -0.074720219
56 BD(1)C18(C17) 18s(35.70%)p1.80(64.19%)d0.00(0.12%) 0.990716620 - -0.068662037
57 BD(1)C17(H26) 17s(28.23%)p2.54(71.72%)d0.00(0.05%) 1.196664568 - -0.140972240
58 BD(1)H26(C17) 26s(99.96%)p0.00(0.04%) 0.795162768 - 0.036027103
59 BD(1)C18(C19) 18s(35.72%)p1.80(64.17%)d0.00(0.11%) 0.999753361 - -0.074155756
60 BD(1)C19(C18) 19s(35.76%)p1.79(64.13%)d0.00(0.11%) 0.995612778 - -0.071603250
61 BD(2)C18(C19) 18s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.002115712 - -0.120118886
62 BD(2)C19(C18) 19s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.968596834 - -0.119943131
63 BD(1)C18(H25) 18s(28.46%)p2.51(71.49%)d0.00(0.04%) 1.202302211 - -0.141015721
64 BD(1)H25(C18) 25s(99.96%)p0.00(0.04%) 0.791127396 - 0.041183483
65 BD(1)C19(C20) 19s(35.72%)p1.80(64.16%)d0.00(0.11%) 0.998650309 - -0.073098912
66 BD(1)C20(C19) 20s(35.53%)p1.81(64.36%)d0.00(0.11%) 0.997405067 - -0.072474026
67 BD(1)C19(H24) 19s(28.39%)p2.52(71.56%)d0.00(0.05%) 1.201248916 - -0.140571959
68 BD(1)H24(C19) 24s(99.96%)p0.00(0.04%) 0.792374982 - 0.041184358
69 BD(1)C20(C21) 20s(35.86%)p1.79(64.03%)d0.00(0.11%) 0.994818334 - -0.065820903
70 BD(1)C21(C20) 21s(36.10%)p1.77(63.80%)d0.00(0.10%) 0.998988819 - -0.067131366
71 BD(2)C20(C21) 20s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.996602585 - -0.118219978
72 BD(2)C21(C20) 21s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.936553034 - -0.111258487
73 BD(1)C20(H23) 20s(28.48%)p2.51(71.47%)d0.00(0.04%) 1.203444450 - -0.138354915
74 BD(1)H23(C20) 23s(99.96%)p0.00(0.04%) 0.790506456 - 0.045084735
75 BD(1)C21(H22) 21s(28.88%)p2.46(71.07%)d0.00(0.04%) 1.224228763 - -0.136707468
76 BD(1)H22(C21) 22s(99.95%)p0.00(0.05%) 0.768167727 - 0.065329402
77 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999113648 - -10.056836827
78 CR(1)C2 s(100.00%) 1.999249915 - -10.151691214
79 CR(1)C3 s(100.00%) 1.998922188 - -10.054570889
80 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999066830 - -10.042867485
81 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999151551 - -10.046038040
82 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999152223 - -10.050881257
83 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999154133 - -10.047916299
84 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999079709 - -10.050733429
85 CR(1)O14 s(100.00%)p0.00(0.00%) 1.999751900 - -18.856596376
86 CR(1)C15 s(100.00%)p0.00(0.00%) 1.999247060 - -10.141648735
87 CR(1)C16 s(100.00%) 1.998914506 - -10.045063510
88 CR(1)C17 s(100.00%)p0.00(0.00%) 1.999077088 - -10.042414612
89 CR(1)C18 s(100.00%)p0.00(0.00%) 1.999153846 - -10.039569919
90 CR(1)C19 s(100.00%)p0.00(0.00%) 1.999152121 - -10.042898513
91 CR(1)C20 s(100.00%)p0.00(0.00%) 1.999151468 - -10.037824810
92 CR(1)C21 s(100.00%)p0.00(0.00%) 1.999067650 - -10.034291623
93 CR(1)O27 s(100.00%)p0.00(0.00%) 1.999753617 - -18.849336418
94 LP(1)O14 s(56.94%)p0.75(42.95%)d0.00(0.11%) 1.977908158 - -0.697821740
95 LP(2)O14 s(0.01%)p1.00(99.70%)d0.00(0.29%) 1.886662176 - -0.278039362
96 LP(1)O27 s(56.94%)p0.75(42.97%)d0.00(0.09%) 1.978790047 - -0.690211655
97 LP(2)O27 s(0.03%)p99.99(99.68%)d10.25(0.29%) 1.891585319 - -0.270024908
98 RY*(1)C1 s(4.52%)p20.36(92.03%)d0.76(3.45%) 0.003946204 - 1.041156156
99 RY*(2)C1 s(0.10%)p99.99(94.35%)d58.31(5.56%) 0.002990307 - 1.006292480
100 RY*(3)C1 s(18.77%)p3.35(62.87%)d0.98(18.36%) 0.001532148 - 0.922942089
101 RY*(4)C1 s(34.54%)p0.15(5.04%)d1.75(60.41%) 0.000917185 - 1.178163494
102 RY*(5)C1 s(18.17%)p2.21(40.08%)d2.30(41.75%) 0.000466270 - 1.111498560
103 RY*(6)C1 s(14.77%)p0.41(6.08%)d5.36(79.14%) 0.000444773 - 1.156860441
104 RY*(7)C1 s(0.52%)p99.99(84.10%)d29.71(15.38%) 0.000240827 - 0.835410310
105 RY*(8)C1 s(1.70%)p11.06(18.85%)d46.64(79.45%) 0.000219947 - 1.882370765
106 RY*(9)C1 s(3.19%)p17.39(55.57%)d12.91(41.23%) 0.000188459 - 1.676719780
107 RY*(10)C1 s(7.08%)p3.43(24.28%)d9.70(68.65%) 0.000152097 - 2.228124083
108 RY*(11)C1 s(4.52%)p11.27(51.00%)d9.83(44.47%) 0.000139601 - 1.833366545
109 RY*(12)C1 s(2.12%)p28.09(59.69%)d17.97(38.18%) 0.000088817 - 2.195357749
110 RY*(13)C1 s(11.32%)p3.04(34.43%)d4.79(54.25%) 0.000075140 - 2.475492565
111 RY*(14)C1 s(18.34%)p3.11(56.96%)d1.35(24.70%) 0.000070835 - 2.728203969
112 RY*(15)C1 s(17.88%)p1.52(27.19%)d3.07(54.93%) 0.000060897 - 1.862726763
113 RY*(16)C1 s(29.60%)p1.22(36.17%)d1.16(34.23%) 0.000032718 - 2.557229622
114 RY*(17)C1 s(4.59%)p13.01(59.72%)d7.78(35.69%) 0.000009587 - 1.949187452
115 RY*(18)C1 s(6.11%)p1.38(8.42%)d14.00(85.48%) 0.000005293 - 3.377722069
116 RY*(19)C1 s(95.05%)p0.04(4.05%)d0.01(0.90%) 0.000001194 - 22.006339539
117 RY*(20)C1 s(5.75%)p0.99(5.69%)d15.41(88.56%) 0.000007767 - 3.380496230
118 RY*(21)C1 s(0.62%)p72.62(44.81%)d88.43(54.57%) 0.000003222 - 3.471483019
119 RY*(22)C1 s(0.78%)p37.41(29.00%)d90.58(70.22%) 0.000006602 - 3.179029353
120 RY*(1)C2 s(12.75%)p6.79(86.54%)d0.06(0.71%) 0.016609929 - 1.033277709
121 RY*(2)C2 s(2.07%)p42.93(88.73%)d4.45(9.20%) 0.003924513 - 1.524957860
122 RY*(3)C2 s(4.28%)p3.58(15.34%)d18.77(80.37%) 0.001790893 - 2.727215308
123 RY*(4)C2 s(0.06%)p99.99(34.35%)d99.99(65.60%) 0.001479097 - 1.520031508
124 RY*(5)C2 s(20.11%)p1.10(22.21%)d2.87(57.68%) 0.000918128 - 2.280458314
125 RY*(6)C2 s(6.34%)p6.06(38.38%)d8.73(55.28%) 0.000638118 - 1.574783734
126 RY*(7)C2 s(2.35%)p9.55(22.41%)d32.08(75.25%) 0.000488514 - 1.599263004
127 RY*(8)C2 s(44.74%)p0.82(36.70%)d0.41(18.56%) 0.000456363 - 1.677454396
128 RY*(9)C2 s(7.47%)p4.59(34.31%)d7.79(58.22%) 0.000330874 - 1.760592112
129 RY*(10)C2 s(6.28%)p2.01(12.63%)d12.91(81.09%) 0.000206922 - 2.533464464
130 RY*(11)C2 s(2.32%)p9.19(21.36%)d32.84(76.31%) 0.000146350 - 1.471068325
131 RY*(12)C2 s(13.05%)p4.99(65.09%)d1.67(21.86%) 0.000128426 - 3.139105977
132 RY*(13)C2 s(17.02%)p3.71(63.20%)d1.16(19.78%) 0.000083094 - 1.900154224
133 RY*(14)C2 s(2.53%)p20.29(51.27%)d18.29(46.20%) 0.000064769 - 2.329245417
134 RY*(15)C2 s(1.79%)p7.32(13.07%)d47.70(85.14%) 0.000045893 - 2.567783098
135 RY*(16)C2 s(0.44%)p68.17(29.99%)d99.99(69.57%) 0.000034322 - 2.697491938
136 RY*(17)C2 s(43.89%)p0.81(35.46%)d0.47(20.65%) 0.000038845 - 3.303036438
137 RY*(18)C2 s(1.89%)p49.70(94.17%)d2.08(3.93%) 0.000004561 - 2.917706151
138 RY*(19)C2 s(13.19%)p0.20(2.67%)d6.38(84.14%) 0.000005475 - 3.711228383
139 RY*(20)C2 s(94.15%)p0.02(2.10%)d0.04(3.75%) 0.000005328 - 15.590332952
140 RY*(21)C2 s(1.14%)p42.26(47.99%)d44.81(50.88%) 0.000013708 - 3.100813613
141 RY*(22)C2 s(2.23%)p36.94(82.27%)d6.96(15.51%) 0.000009854 - 2.663479409
142 RY*(1)C3 s(2.18%)p41.56(90.63%)d3.30(7.19%) 0.007002617 - 1.361296099
143 RY*(2)C3 s(0.63%)p99.99(93.71%)d9.03(5.66%) 0.005112664 - 1.273948671
144 RY*(3)C3 s(51.02%)p0.22(11.43%)d0.74(37.55%) 0.001117314 - 1.799813950
145 RY*(4)C3 s(4.69%)p15.67(73.48%)d4.65(21.83%) 0.000991259 - 0.839190969
146 RY*(5)C3 s(9.40%)p2.16(20.26%)d7.48(70.34%) 0.000861347 - 1.913818671
147 RY*(6)C3 s(20.47%)p0.95(19.44%)d2.94(60.10%) 0.000723683 - 2.611529884
148 RY*(7)C3 s(0.03%)p99.99(2.76%)d99.99(97.21%) 0.000458102 - 2.733888390
149 RY*(8)C3 s(0.16%)p41.99(6.70%)d99.99(93.14%) 0.000254352 - 1.641931173
150 RY*(9)C3 s(3.51%)p16.05(56.41%)d11.40(40.08%) 0.000258496 - 1.924041828
151 RY*(10)C3 s(1.87%)p7.87(14.69%)d44.72(83.45%) 0.000162974 - 2.522109671
152 RY*(11)C3 s(21.46%)p0.59(12.71%)d3.07(65.84%) 0.000088757 - 2.583656177
153 RY*(12)C3 s(1.54%)p57.53(88.83%)d6.23(9.63%) 0.000071095 - 2.528524902
154 RY*(13)C3 s(51.56%)p0.37(18.89%)d0.57(29.56%) 0.000060907 - 2.345176130
155 RY*(14)C3 s(5.45%)p9.16(49.88%)d8.20(44.67%) 0.000068683 - 1.533594519
156 RY*(15)C3 s(0.54%)p57.52(31.13%)d99.99(68.33%) 0.000039003 - 1.539846555
157 RY*(16)C3 s(1.34%)p38.33(51.22%)d35.51(47.44%) 0.000036190 - 3.336764671
158 RY*(17)C3 s(17.56%)p2.75(48.29%)d1.94(34.15%) 0.000027149 - 4.276590869
159 RY*(18)C3 s(3.03%)p26.60(80.55%)d5.42(16.42%) 0.000016383 - 1.070110915
160 RY*(19)C3 s(0.02%)p99.99(98.75%)d49.50(1.23%) 0.000001945 - 2.811256664
161 RY*(20)C3 s(4.39%)p3.04(13.32%)d18.76(82.29%) 0.000001567 - 2.946897807
162 RY*(21)C3 s(3.82%)p3.97(15.19%)d21.18(80.99%) 0.000001565 - 2.934422173
163 RY*(22)C3 s(95.43%)p0.02(1.87%)d0.03(2.70%) 0.000001558 - 18.492601002
164 RY*(1)C4 s(0.23%)p99.99(92.93%)d30.09(6.84%) 0.006825235 - 1.301824398
165 RY*(2)C4 s(0.71%)p99.99(94.66%)d6.54(4.63%) 0.002973487 - 1.076065244
166 RY*(3)C4 s(64.37%)p0.05(3.28%)d0.50(32.35%) 0.001032213 - 1.548775478
167 RY*(4)C4 s(0.29%)p99.99(76.73%)d79.32(22.98%) 0.000862520 - 0.571862469
168 RY*(5)C4 s(5.45%)p8.52(46.45%)d8.82(48.10%) 0.000583541 - 2.296913167
169 RY*(6)C4 s(0.03%)p47.20(1.45%)d99.99(98.52%) 0.000358733 - 2.714378775
170 RY*(7)C4 s(13.75%)p0.79(10.81%)d5.49(75.45%) 0.000308221 - 1.771945013
171 RY*(8)C4 s(5.73%)p10.94(62.67%)d5.51(31.60%) 0.000200426 - 1.557491135
172 RY*(9)C4 s(7.44%)p8.75(65.12%)d3.69(27.44%) 0.000124107 - 1.144415948
173 RY*(10)C4 s(15.94%)p3.48(55.41%)d1.80(28.66%) 0.000124130 - 1.642141679
174 RY*(11)C4 s(10.73%)p5.17(55.43%)d3.15(33.84%) 0.000050061 - 4.638661431
175 RY*(12)C4 s(35.54%)p0.51(18.22%)d1.30(46.24%) 0.000057695 - 1.772564283
176 RY*(13)C4 s(20.94%)p1.77(37.15%)d2.00(41.91%) 0.000014827 - 1.465662998
177 RY*(14)C4 s(5.84%)p4.45(25.98%)d11.68(68.19%) 0.000011418 - 1.175974578
178 RY*(15)C4 s(2.82%)p13.64(38.46%)d20.82(58.72%) 0.000005281 - 2.242541167
179 RY*(16)C4 s(12.25%)p4.65(56.92%)d2.52(30.83%) 0.000010422 - 2.413608736
180 RY*(17)C4 s(3.31%)p6.38(21.13%)d22.81(75.56%) 0.000013851 - 3.197241307
181 RY*(18)C4 s(3.03%)p1.18(3.58%)d30.79(93.38%) 0.000008392 - 3.358032274
182 RY*(19)C4 s(2.17%)p8.58(18.65%)d36.41(79.17%) 0.000001058 - 2.415169745
183 RY*(20)C4 s(2.12%)p5.64(11.94%)d40.62(85.94%) 0.000006288 - 3.050864324
184 RY*(21)C4 s(0.67%)p99.99(92.02%)d10.93(7.31%) 0.000000426 - 2.772106972
185 RY*(22)C4 s(86.77%)p0.13(11.18%)d0.02(2.05%) 0.000003221 - 18.711168815
186 RY*(1)C5 s(0.15%)p99.99(89.02%)d71.51(10.82%) 0.006331345 - 1.248662536
187 RY*(2)C5 s(0.03%)p99.99(99.79%)d7.15(0.19%) 0.002160202 - 1.332190205
188 RY*(3)C5 s(0.70%)p99.99(77.09%)d31.51(22.20%) 0.000760268 - 0.506062647
189 RY*(4)C5 s(49.16%)p0.25(12.29%)d0.78(38.55%) 0.000729076 - 1.770980857
190 RY*(5)C5 s(5.44%)p7.84(42.66%)d9.54(51.90%) 0.000562782 - 1.798941759
191 RY*(6)C5 s(0.01%)p99.99(1.14%)d99.99(98.85%) 0.000332136 - 2.775612316
192 RY*(7)C5 s(51.09%)p0.32(16.52%)d0.63(32.39%) 0.000176476 - 2.538956438
193 RY*(8)C5 s(23.82%)p0.16(3.82%)d3.04(72.36%) 0.000114460 - 1.790750841
194 RY*(9)C5 s(27.17%)p1.01(27.42%)d1.67(45.41%) 0.000051484 - 1.482265123
195 RY*(10)C5 s(0.55%)p98.03(54.02%)d82.43(45.43%) 0.000045467 - 3.329326732
196 RY*(11)C5 s(0.54%)p83.73(45.57%)d99.00(53.88%) 0.000004077 - 1.385821152
197 RY*(12)C5 s(7.10%)p11.86(84.24%)d1.22(8.66%) 0.000006276 - 2.980651775
198 RY*(13)C5 s(10.80%)p2.64(28.54%)d5.61(60.66%) 0.000008239 - 2.080083188
199 RY*(14)C5 s(13.06%)p1.19(15.58%)d5.46(71.36%) 0.000011761 - 2.190044240
200 RY*(15)C5 s(0.36%)p99.99(51.55%)d99.99(48.09%) 0.000010001 - 1.718279576
201 RY*(16)C5 s(0.62%)p99.99(94.23%)d8.37(5.16%) 0.000003524 - 0.441785189
202 RY*(17)C5 s(2.09%)p46.31(96.56%)d0.65(1.35%) 0.000003546 - 2.842689511
203 RY*(18)C5 s(2.88%)p2.08(5.99%)d31.65(91.13%) 0.000002366 - 3.114945686
204 RY*(19)C5 s(4.25%)p4.94(20.99%)d17.61(74.77%) 0.000009041 - 1.652191153
205 RY*(20)C5 s(0.62%)p18.10(11.24%)d99.99(88.14%) 0.000006847 - 2.984385053
206 RY*(21)C5 s(1.09%)p19.55(21.25%)d71.47(77.67%) 0.000006625 - 1.741879167
207 RY*(22)C5 s(98.59%)p0.01(0.68%)d0.01(0.73%) 0.000002728 - 20.112045738
208 RY*(1)C6 s(1.39%)p65.16(90.29%)d6.01(8.33%) 0.006495249 - 1.250239190
209 RY*(2)C6 s(0.03%)p99.99(99.39%)d21.04(0.59%) 0.002165770 - 1.318211921
210 RY*(3)C6 s(44.90%)p0.06(2.54%)d1.17(52.56%) 0.000871432 - 1.692783360
211 RY*(4)C6 s(0.25%)p99.99(77.45%)d87.68(22.29%) 0.000781070 - 0.465931431
212 RY*(5)C6 s(0.00%)p1.00(50.93%)d0.96(49.07%) 0.000682964 - 1.372822912
213 RY*(6)C6 s(0.00%)p1.00(0.37%)d99.99(99.63%) 0.000373904 - 2.943310048
214 RY*(7)C6 s(54.93%)p0.30(16.55%)d0.52(28.52%) 0.000157065 - 2.525764170
215 RY*(8)C6 s(36.23%)p0.08(3.00%)d1.68(60.77%) 0.000121171 - 1.432484737
216 RY*(9)C6 s(0.13%)p99.99(75.38%)d99.99(24.49%) 0.000054933 - 2.713746049
217 RY*(10)C6 s(17.76%)p2.95(52.36%)d1.68(29.89%) 0.000039816 - 2.308514687
218 RY*(11)C6 s(13.75%)p3.51(48.28%)d2.76(37.97%) 0.000017092 - 2.777557566
219 RY*(12)C6 s(0.06%)p99.99(19.20%)d99.99(80.73%) 0.000026091 - 2.677351149
220 RY*(13)C6 s(0.27%)p80.44(22.07%)d99.99(77.66%) 0.000000167 - 1.276806579
221 RY*(14)C6 s(0.58%)p10.47(6.12%)d99.99(93.29%) 0.000000661 - 3.004322162
222 RY*(15)C6 s(0.36%)p99.99(98.64%)d2.74(1.00%) 0.000000106 - 2.793736345
223 RY*(16)C6 s(0.22%)p99.99(52.58%)d99.99(47.20%) 0.000002343 - 2.006921753
224 RY*(17)C6 s(4.49%)p16.04(72.01%)d5.23(23.50%) 0.000000396 - 1.608828135
225 RY*(18)C6 s(26.91%)p0.18(4.90%)d2.53(68.19%) 0.000001525 - 2.798515554
226 RY*(19)C6 s(91.24%)p0.09(8.25%)d0.01(0.51%) 0.000001135 - 19.420077755
227 RY*(20)C6 s(3.27%)p0.81(2.66%)d28.76(94.07%) 0.000001590 - 2.247208081
228 RY*(21)C6 s(2.93%)p0.76(2.23%)d32.33(94.83%) 0.000001578 - 2.594888918
229 RY*(22)C6 s(0.41%)p99.99(94.97%)d11.34(4.62%) 0.000000423 - 0.498748013
230 RY*(1)C7 s(0.20%)p99.99(90.05%)d48.25(9.75%) 0.006652701 - 1.236256296
231 RY*(2)C7 s(0.29%)p99.99(99.54%)d0.58(0.17%) 0.002181147 - 1.306799788
232 RY*(3)C7 s(0.05%)p99.99(80.59%)d99.99(19.36%) 0.000889517 - 0.437561350
233 RY*(4)C7 s(57.90%)p0.09(5.09%)d0.64(37.01%) 0.000759224 - 1.899568043
234 RY*(5)C7 s(0.57%)p78.57(44.91%)d95.38(54.52%) 0.000572094 - 1.696371412
235 RY*(6)C7 s(0.02%)p93.52(2.23%)d99.99(97.74%) 0.000345542 - 3.025152527
236 RY*(7)C7 s(51.24%)p0.27(14.03%)d0.68(34.72%) 0.000172718 - 2.493262191
237 RY*(8)C7 s(16.96%)p0.29(4.94%)d4.60(78.10%) 0.000111737 - 1.848989463
238 RY*(9)C7 s(34.32%)p0.50(17.18%)d1.41(48.49%) 0.000061187 - 1.394801856
239 RY*(10)C7 s(1.05%)p25.53(26.81%)d68.69(72.14%) 0.000037634 - 1.264767079
240 RY*(11)C7 s(1.06%)p65.52(69.13%)d28.25(29.81%) 0.000043696 - 2.987918279
241 RY*(12)C7 s(7.14%)p3.98(28.43%)d9.02(64.43%) 0.000023523 - 2.571935084
242 RY*(13)C7 s(6.50%)p10.90(70.86%)d3.48(22.64%) 0.000023183 - 1.984560132
243 RY*(14)C7 s(0.99%)p84.42(83.90%)d15.20(15.11%) 0.000000923 - 2.654350887
244 RY*(15)C7 s(7.58%)p2.40(18.19%)d9.79(74.22%) 0.000002559 - 2.775971478
245 RY*(16)C7 s(92.19%)p0.06(5.17%)d0.03(2.64%) 0.000001068 - 19.285351789
246 RY*(17)C7 s(4.15%)p9.25(38.34%)d13.87(57.52%) 0.000006487 - 2.276992151
247 RY*(18)C7 s(0.42%)p22.83(9.67%)d99.99(89.91%) 0.000001639 - 2.803273594
248 RY*(19)C7 s(10.61%)p7.38(78.24%)d1.05(11.15%) 0.000002577 - 2.706957001
249 RY*(20)C7 s(2.73%)p4.14(11.31%)d31.47(85.96%) 0.000000546 - 2.357001829
250 RY*(21)C7 s(3.20%)p6.54(20.95%)d23.68(75.85%) 0.000004253 - 2.153150655
251 RY*(22)C7 s(0.93%)p87.12(80.62%)d19.94(18.45%) 0.000000594 - 0.570524587
252 RY*(1)C8 s(0.58%)p99.99(90.68%)d15.06(8.74%) 0.005767697 - 1.306230541
253 RY*(2)C8 s(2.65%)p35.86(95.14%)d0.83(2.21%) 0.001808104 - 1.568347203
254 RY*(3)C8 s(0.30%)p99.99(81.34%)d60.86(18.36%) 0.001076065 - 0.475807582
255 RY*(4)C8 s(37.08%)p0.24(9.07%)d1.45(53.85%) 0.000892812 - 1.915240791
256 RY*(5)C8 s(13.75%)p3.21(44.07%)d3.07(42.18%) 0.000527499 - 1.724701191
257 RY*(6)C8 s(0.06%)p37.80(2.38%)d99.99(97.55%) 0.000435027 - 2.706068809
258 RY*(7)C8 s(22.18%)p1.47(32.70%)d2.03(45.12%) 0.000264099 - 1.206371842
259 RY*(8)C8 s(19.00%)p0.61(11.54%)d3.66(69.46%) 0.000164614 - 1.889428527
260 RY*(9)C8 s(18.24%)p2.07(37.78%)d2.41(43.98%) 0.000148366 - 2.469760872
261 RY*(10)C8 s(1.07%)p24.97(26.70%)d67.56(72.23%) 0.000095215 - 1.033853342
262 RY*(11)C8 s(17.03%)p2.87(48.97%)d2.00(34.00%) 0.000066145 - 2.232426315
263 RY*(12)C8 s(13.57%)p1.94(26.37%)d4.43(60.06%) 0.000045998 - 3.177822550
264 RY*(13)C8 s(1.43%)p40.75(58.41%)d28.02(40.16%) 0.000040330 - 0.971543279
265 RY*(14)C8 s(25.87%)p1.18(30.50%)d1.69(43.64%) 0.000031469 - 2.132492607
266 RY*(15)C8 s(17.71%)p2.00(35.37%)d2.65(46.92%) 0.000015058 - 2.154474756
267 RY*(16)C8 s(3.44%)p10.96(37.71%)d17.11(58.85%) 0.000005487 - 2.439621747
268 RY*(17)C8 s(5.08%)p14.08(71.55%)d4.60(23.37%) 0.000010849 - 2.807423157
269 RY*(18)C8 s(92.74%)p0.04(3.66%)d0.04(3.60%) 0.000003446 - 19.736862984
270 RY*(19)C8 s(0.66%)p29.55(19.36%)d99.99(79.99%) 0.000006199 - 2.711495605
271 RY*(20)C8 s(0.70%)p15.66(10.93%)d99.99(88.37%) 0.000003348 - 3.116962507
272 RY*(21)C8 s(1.34%)p71.56(95.74%)d2.18(2.92%) 0.000004556 - 2.864025065
273 RY*(22)C8 s(5.65%)p5.35(30.18%)d11.37(64.17%) 0.000009383 - 2.361501399
274 RY*(1)H9 s(98.66%)p0.01(1.34%) 0.000669360 - 1.279167613
275 RY*(2)H9 s(0.19%)p99.99(99.81%) 0.000195377 - 1.926952446
276 RY*(3)H9 s(95.38%)p0.05(4.62%) 0.000159542 - 1.969643239
277 RY*(4)H9 s(3.20%)p30.21(96.80%) 0.000063996 - 2.685451841
278 RY*(5)H9 s(2.60%)p37.47(97.40%) 0.000038873 - 2.677422124
279 RY*(1)H10 s(98.64%)p0.01(1.36%) 0.000534787 - 1.180237159
280 RY*(2)H10 s(0.05%)p99.99(99.95%) 0.000204307 - 1.903524101
281 RY*(3)H10 s(92.53%)p0.08(7.47%) 0.000154771 - 2.133840960
282 RY*(4)H10 s(0.22%)p99.99(99.78%) 0.000049955 - 2.554311171
283 RY*(5)H10 s(8.60%)p10.62(91.40%) 0.000035523 - 2.639737125
284 RY*(1)H11 s(97.32%)p0.03(2.68%) 0.000438435 - 1.165229825
285 RY*(2)H11 s(0.03%)p99.99(99.97%) 0.000196558 - 1.900673217
286 RY*(3)H11 s(94.20%)p0.06(5.80%) 0.000155467 - 2.133574816
287 RY*(4)H11 s(0.01%)p1.00(99.99%) 0.000048011 - 2.538009434
288 RY*(5)H11 s(8.48%)p10.79(91.52%) 0.000035677 - 2.604311336
289 RY*(1)H12 s(98.72%)p0.01(1.28%) 0.000531974 - 1.168526527
290 RY*(2)H12 s(0.10%)p99.99(99.90%) 0.000199387 - 1.906435783
291 RY*(3)H12 s(92.52%)p0.08(7.48%) 0.000161544 - 2.129766879
292 RY*(4)H12 s(3.15%)p30.76(96.85%) 0.000045847 - 2.592232429
293 RY*(5)H12 s(5.56%)p16.99(94.44%) 0.000041451 - 2.603427424
294 RY*(1)H13 s(97.07%)p0.03(2.93%) 0.001141543 - 1.405645561
295 RY*(2)H13 s(87.56%)p0.14(12.44%) 0.000195517 - 2.054700555
296 RY*(3)H13 s(0.37%)p99.99(99.63%) 0.000165152 - 1.945698368
297 RY*(4)H13 s(4.64%)p20.56(95.36%) 0.000066342 - 2.621258046
298 RY*(5)H13 s(10.41%)p8.61(89.59%) 0.000036605 - 2.544609256
299 RY*(1)O14 s(0.23%)p99.99(98.16%)d7.10(1.61%) 0.003653963 - 0.920264312
300 RY*(2)O14 s(38.74%)p1.53(59.29%)d0.05(1.97%) 0.000777296 - 1.196802746
301 RY*(3)O14 s(21.24%)p3.59(76.20%)d0.12(2.56%) 0.000740135 - 0.877376662
302 RY*(4)O14 s(28.63%)p2.37(67.94%)d0.12(3.43%) 0.000415261 - 1.253051520
303 RY*(5)O14 s(1.61%)p13.31(21.36%)d47.99(77.04%) 0.000133877 - 1.853350338
304 RY*(6)O14 s(1.46%)p29.31(42.78%)d38.20(55.76%) 0.000125283 - 1.987879745
305 RY*(7)O14 s(15.17%)p2.84(43.01%)d2.76(41.82%) 0.000083395 - 1.843558104
306 RY*(8)O14 s(1.03%)p70.05(72.01%)d26.23(26.96%) 0.000089650 - 1.519550985
307 RY*(9)O14 s(13.93%)p2.11(29.39%)d4.07(56.68%) 0.000044077 - 2.887496240
308 RY*(10)O14 s(3.52%)p10.15(35.71%)d17.28(60.78%) 0.000053744 - 1.951688214
309 RY*(11)O14 s(1.01%)p96.89(98.12%)d0.86(0.87%) 0.000004136 - 5.128189971
310 RY*(12)O14 s(6.67%)p10.36(69.12%)d3.63(24.21%) 0.000008599 - 3.941756721
311 RY*(13)O14 s(6.16%)p8.77(53.96%)d6.48(39.88%) 0.000012650 - 2.193995366
312 RY*(14)O14 s(55.51%)p0.21(11.49%)d0.59(33.00%) 0.000014034 - 1.897968951
313 RY*(15)O14 s(99.66%)p0.00(0.15%)d0.00(0.19%) 0.000000098 - 49.309949949
314 RY*(16)O14 s(0.79%)p1.84(1.45%)d99.99(97.77%) 0.000001079 - 6.470726830
315 RY*(17)O14 s(0.27%)p99.99(95.32%)d16.37(4.42%) 0.000001594 - 4.718514889
316 RY*(18)O14 s(1.36%)p1.17(1.59%)d71.26(97.05%) 0.000000595 - 6.675283650
317 RY*(19)O14 s(0.05%)p13.32(0.63%)d99.99(99.32%) 0.000000704 - 6.748120224
318 RY*(20)O14 s(0.73%)p1.50(1.09%)d99.99(98.18%) 0.000000631 - 6.443256797
319 RY*(21)O14 s(2.25%)p9.28(20.85%)d34.24(76.90%) 0.000004396 - 1.839366840
320 RY*(22)O14 s(0.05%)p33.94(1.59%)d99.99(98.36%) 0.000001404 - 6.815505676
321 RY*(1)C15 s(12.67%)p6.85(86.82%)d0.04(0.51%) 0.016202139 - 0.996394246
322 RY*(2)C15 s(7.71%)p10.39(80.15%)d1.57(12.14%) 0.003952955 - 1.156278769
323 RY*(3)C15 s(7.48%)p9.86(73.80%)d2.50(18.72%) 0.003742503 - 1.520532254
324 RY*(4)C15 s(6.37%)p5.85(37.28%)d8.84(56.34%) 0.001826096 - 2.241931824
325 RY*(5)C15 s(13.75%)p1.41(19.34%)d4.87(66.91%) 0.001257659 - 1.910355490
326 RY*(6)C15 s(2.12%)p6.54(13.86%)d39.62(84.02%) 0.000810168 - 2.120428866
327 RY*(7)C15 s(19.83%)p0.38(7.55%)d3.66(72.62%) 0.000628113 - 1.894820853
328 RY*(8)C15 s(17.89%)p1.53(27.42%)d3.06(54.70%) 0.000504295 - 2.094804790
329 RY*(9)C15 s(0.85%)p36.68(31.24%)d79.71(67.90%) 0.000292563 - 1.954666999
330 RY*(10)C15 s(15.92%)p2.84(45.27%)d2.44(38.81%) 0.000215131 - 2.070596390
331 RY*(11)C15 s(6.21%)p4.88(30.29%)d10.23(63.50%) 0.000135513 - 1.970341484
332 RY*(12)C15 s(29.22%)p0.76(22.11%)d1.67(48.67%) 0.000105872 - 4.748264095
333 RY*(13)C15 s(2.29%)p11.46(26.22%)d31.24(71.50%) 0.000077497 - 2.037136080
334 RY*(14)C15 s(3.36%)p16.06(53.91%)d12.73(42.73%) 0.000053426 - 1.935422333
335 RY*(15)C15 s(28.01%)p0.72(20.20%)d1.85(51.80%) 0.000029185 - 7.041497491
336 RY*(16)C15 s(1.22%)p47.31(57.87%)d33.44(40.91%) 0.000027813 - 1.356987984
337 RY*(17)C15 s(1.03%)p81.11(83.58%)d14.94(15.39%) 0.000011339 - 2.136954213
338 RY*(18)C15 s(17.15%)p1.02(17.45%)d3.81(65.40%) 0.000006133 - 3.806331052
339 RY*(19)C15 s(93.58%)p0.04(3.57%)d0.03(2.85%) 0.000004554 - 11.644716494
340 RY*(20)C15 s(4.03%)p14.23(57.30%)d9.61(38.68%) 0.000010405 - 2.699083335
341 RY*(21)C15 s(8.55%)p1.03(8.76%)d9.67(82.69%) 0.000006044 - 3.442149628
342 RY*(22)C15 s(0.86%)p99.99(96.24%)d3.38(2.90%) 0.000004019 - 2.624402161
343 RY*(1)C16 s(1.32%)p70.31(92.49%)d4.71(6.19%) 0.007337024 - 1.405473655
344 RY*(2)C16 s(2.47%)p36.67(90.53%)d2.84(7.01%) 0.005280186 - 1.275084164
345 RY*(3)C16 s(41.31%)p0.44(18.26%)d0.98(40.42%) 0.001330052 - 1.737439424
346 RY*(4)C16 s(2.16%)p29.19(62.92%)d16.20(34.92%) 0.001092432 - 1.149347345
347 RY*(5)C16 s(10.35%)p1.65(17.11%)d7.01(72.55%) 0.000897389 - 2.019260420
348 RY*(6)C16 s(28.82%)p0.81(23.22%)d1.66(47.97%) 0.000747372 - 2.251447949
349 RY*(7)C16 s(1.72%)p6.46(11.10%)d50.72(87.18%) 0.000477416 - 2.583065021
350 RY*(8)C16 s(6.01%)p2.86(17.19%)d12.77(76.80%) 0.000287071 - 2.162989848
351 RY*(9)C16 s(3.29%)p1.75(5.75%)d27.62(90.95%) 0.000285017 - 1.680830325
352 RY*(10)C16 s(6.92%)p7.07(48.97%)d6.37(44.10%) 0.000204562 - 2.086321928
353 RY*(11)C16 s(33.47%)p0.45(14.97%)d1.54(51.56%) 0.000109493 - 2.979553919
354 RY*(12)C16 s(1.26%)p73.43(92.58%)d4.89(6.16%) 0.000065299 - 2.790845948
355 RY*(13)C16 s(27.92%)p0.59(16.44%)d1.99(55.65%) 0.000074143 - 2.732898392
356 RY*(14)C16 s(15.02%)p4.73(71.06%)d0.93(13.92%) 0.000037467 - 3.432391075
357 RY*(15)C16 s(5.69%)p14.76(83.97%)d1.82(10.34%) 0.000046180 - 1.000156071
358 RY*(16)C16 s(1.92%)p16.78(32.15%)d34.41(65.93%) 0.000038812 - 2.931534992
359 RY*(17)C16 s(3.17%)p24.25(76.76%)d6.34(20.08%) 0.000039422 - 1.039602651
360 RY*(18)C16 s(1.80%)p10.65(19.14%)d44.00(79.06%) 0.000024575 - 1.831342453
361 RY*(19)C16 s(0.23%)p99.99(99.45%)d1.35(0.32%) 0.000001201 - 2.866222456
362 RY*(20)C16 s(97.65%)p0.01(1.22%)d0.01(1.14%) 0.000002294 - 19.078525560
363 RY*(21)C16 s(0.89%)p3.27(2.90%)d99.99(96.22%) 0.000004011 - 2.936784609
364 RY*(22)C16 s(6.72%)p0.29(1.96%)d13.59(91.32%) 0.000001937 - 3.268791658
365 RY*(1)C17 s(0.67%)p99.99(90.76%)d12.81(8.58%) 0.005873260 - 1.316803627
366 RY*(2)C17 s(0.31%)p99.99(97.68%)d6.56(2.02%) 0.001921970 - 1.444137881
367 RY*(3)C17 s(26.12%)p2.12(55.41%)d0.71(18.47%) 0.001320042 - 0.793055603
368 RY*(4)C17 s(24.88%)p1.24(30.80%)d1.78(44.32%) 0.000924163 - 1.497496011
369 RY*(5)C17 s(9.97%)p3.67(36.61%)d5.36(53.42%) 0.000584617 - 1.884910961
370 RY*(6)C17 s(2.17%)p3.73(8.08%)d41.42(89.75%) 0.000440364 - 2.576858446
371 RY*(7)C17 s(31.30%)p0.20(6.28%)d1.99(62.41%) 0.000234994 - 1.444363026
372 RY*(8)C17 s(2.69%)p7.91(21.25%)d28.31(76.06%) 0.000220454 - 1.800423975
373 RY*(9)C17 s(26.44%)p1.99(52.51%)d0.80(21.05%) 0.000152586 - 2.396724808
374 RY*(10)C17 s(10.66%)p3.38(36.09%)d4.99(53.25%) 0.000122853 - 1.144110967
375 RY*(11)C17 s(16.92%)p2.13(36.04%)d2.78(47.04%) 0.000078347 - 1.894327940
376 RY*(12)C17 s(8.33%)p8.35(69.50%)d2.66(22.18%) 0.000055240 - 1.482987393
377 RY*(13)C17 s(19.64%)p2.59(50.83%)d1.50(29.53%) 0.000055379 - 2.443217445
378 RY*(14)C17 s(3.19%)p9.34(29.81%)d21.00(67.00%) 0.000028654 - 2.717359499
379 RY*(15)C17 s(3.58%)p23.64(84.58%)d3.31(11.85%) 0.000031391 - 2.593159786
380 RY*(16)C17 s(10.04%)p3.52(35.33%)d5.44(54.63%) 0.000028224 - 2.536654431
381 RY*(17)C17 s(8.70%)p3.58(31.16%)d6.91(60.14%) 0.000024005 - 2.384855960
382 RY*(18)C17 s(2.48%)p20.48(50.83%)d18.80(46.68%) 0.000005339 - 2.356271838
383 RY*(19)C17 s(0.81%)p78.14(63.48%)d43.96(35.71%) 0.000002163 - 2.539906846
384 RY*(20)C17 s(0.60%)p9.37(5.59%)d99.99(93.82%) 0.000001256 - 3.263922534
385 RY*(21)C17 s(90.51%)p0.05(4.62%)d0.05(4.87%) 0.000003336 - 19.585203603
386 RY*(22)C17 s(0.12%)p24.16(2.93%)d99.99(96.95%) 0.000002335 - 3.428350194
387 RY*(1)C18 s(0.19%)p99.99(89.72%)d54.40(10.10%) 0.006571153 - 1.244184247
388 RY*(2)C18 s(0.36%)p99.99(99.45%)d0.55(0.19%) 0.002178097 - 1.313642347
389 RY*(3)C18 s(0.04%)p99.99(79.90%)d99.99(20.06%) 0.000907462 - 0.451217507
390 RY*(4)C18 s(57.44%)p0.09(5.31%)d0.65(37.25%) 0.000750466 - 1.879360584
391 RY*(5)C18 s(0.56%)p78.20(43.68%)d99.85(55.76%) 0.000574146 - 1.708132004
392 RY*(6)C18 s(4.16%)p0.31(1.29%)d22.70(94.54%) 0.000355525 - 2.860917843
393 RY*(7)C18 s(46.72%)p0.30(14.02%)d0.84(39.26%) 0.000167051 - 2.440186095
394 RY*(8)C18 s(7.73%)p2.09(16.18%)d9.85(76.10%) 0.000122237 - 2.056278382
395 RY*(9)C18 s(39.10%)p0.60(23.39%)d0.96(37.51%) 0.000086969 - 1.248365463
396 RY*(10)C18 s(3.06%)p20.85(63.88%)d10.79(33.06%) 0.000046928 - 2.795349004
397 RY*(11)C18 s(5.80%)p8.74(50.70%)d7.50(43.50%) 0.000038009 - 1.595262429
398 RY*(12)C18 s(4.15%)p7.17(29.72%)d15.95(66.13%) 0.000021157 - 2.458927030
399 RY*(13)C18 s(3.96%)p13.25(52.50%)d10.99(43.54%) 0.000012755 - 1.078740058
400 RY*(14)C18 s(10.20%)p2.33(23.81%)d6.47(65.98%) 0.000014495 - 2.966634725
401 RY*(15)C18 s(11.19%)p5.98(66.90%)d1.96(21.91%) 0.000006254 - 2.817088363
402 RY*(16)C18 s(0.89%)p40.31(35.92%)d70.91(63.19%) 0.000001157 - 1.361674808
403 RY*(17)C18 s(3.02%)p9.86(29.77%)d22.27(67.22%) 0.000002816 - 1.785322829
404 RY*(18)C18 s(1.59%)p2.69(4.28%)d59.30(94.14%) 0.000000798 - 3.181400970
405 RY*(19)C18 s(0.49%)p99.99(64.75%)d71.42(34.76%) 0.000007028 - 1.209153326
406 RY*(20)C18 s(1.48%)p65.61(96.81%)d1.16(1.72%) 0.000004408 - 2.780217498
407 RY*(21)C18 s(94.44%)p0.02(2.31%)d0.03(3.25%) 0.000001887 - 19.653132684
408 RY*(22)C18 s(3.57%)p1.65(5.89%)d25.40(90.54%) 0.000000456 - 3.087083864
409 RY*(1)C19 s(1.21%)p74.69(90.27%)d7.05(8.52%) 0.006451266 - 1.256473630
410 RY*(2)C19 s(0.01%)p99.99(99.40%)d47.06(0.59%) 0.002166774 - 1.326664366
411 RY*(3)C19 s(38.37%)p0.36(13.63%)d1.25(48.00%) 0.000893400 - 1.523641781
412 RY*(4)C19 s(7.29%)p9.10(66.33%)d3.62(26.38%) 0.000790442 - 0.664037663
413 RY*(5)C19 s(0.00%)p1.00(51.20%)d0.95(48.80%) 0.000671133 - 1.377875140
414 RY*(6)C19 s(0.07%)p5.75(0.43%)d99.99(99.50%) 0.000378891 - 2.958771318
415 RY*(7)C19 s(56.10%)p0.28(15.59%)d0.50(28.31%) 0.000160710 - 2.425762684
416 RY*(8)C19 s(37.04%)p0.07(2.52%)d1.63(60.44%) 0.000121542 - 1.492602574
417 RY*(9)C19 s(4.70%)p15.17(71.26%)d5.12(24.04%) 0.000052979 - 2.654556760
418 RY*(10)C19 s(12.72%)p4.85(61.64%)d2.02(25.64%) 0.000046831 - 2.304544741
419 RY*(11)C19 s(0.10%)p99.99(19.48%)d99.99(80.42%) 0.000026785 - 2.666308314
420 RY*(12)C19 s(0.02%)p99.99(98.63%)d64.91(1.34%) 0.000000201 - 2.778094646
421 RY*(13)C19 s(27.52%)p0.26(7.22%)d2.37(65.26%) 0.000003083 - 2.385819579
422 RY*(14)C19 s(1.99%)p38.20(76.13%)d10.98(21.88%) 0.000002758 - 2.151307574
423 RY*(15)C19 s(1.65%)p34.43(56.89%)d25.09(41.46%) 0.000003322 - 1.851878583
424 RY*(16)C19 s(5.36%)p2.00(10.72%)d15.65(83.91%) 0.000002691 - 1.825670229
425 RY*(17)C19 s(3.69%)p2.26(8.34%)d23.85(87.97%) 0.000000664 - 2.421001145
426 RY*(18)C19 s(0.85%)p8.33(7.04%)d99.99(92.12%) 0.000001637 - 2.333547560
427 RY*(19)C19 s(90.07%)p0.02(1.53%)d0.09(8.40%) 0.000002442 - 18.964754509
428 RY*(20)C19 s(0.05%)p99.99(97.39%)d52.85(2.56%) 0.000001179 - 0.419869488
429 RY*(21)C19 s(9.93%)p4.35(43.22%)d4.72(46.85%) 0.000009723 - 3.158478702
430 RY*(22)C19 s(1.38%)p0.96(1.33%)d70.70(97.30%) 0.000002951 - 2.948516165
431 RY*(1)C20 s(0.15%)p99.99(88.96%)d70.96(10.89%) 0.006304468 - 1.257893843
432 RY*(2)C20 s(0.04%)p99.99(99.74%)d6.00(0.22%) 0.002158365 - 1.345840077
433 RY*(3)C20 s(0.08%)p99.99(78.19%)d99.99(21.73%) 0.000785227 - 0.490403956
434 RY*(4)C20 s(49.98%)p0.22(10.97%)d0.78(39.05%) 0.000727419 - 1.796294371
435 RY*(5)C20 s(4.89%)p8.74(42.73%)d10.72(52.38%) 0.000568422 - 1.778773576
436 RY*(6)C20 s(0.31%)p3.59(1.11%)d99.99(98.58%) 0.000338526 - 2.771099072
437 RY*(7)C20 s(52.38%)p0.31(16.36%)d0.60(31.26%) 0.000176537 - 2.616033264
438 RY*(8)C20 s(23.72%)p0.15(3.57%)d3.07(72.71%) 0.000112388 - 1.854271894
439 RY*(9)C20 s(27.01%)p1.06(28.70%)d1.64(44.29%) 0.000066527 - 1.355581712
440 RY*(10)C20 s(0.71%)p80.73(57.54%)d58.58(41.75%) 0.000044486 - 3.227888811
441 RY*(11)C20 s(9.51%)p6.12(58.21%)d3.39(32.28%) 0.000022567 - 2.109898268
442 RY*(12)C20 s(2.12%)p18.77(39.78%)d27.41(58.10%) 0.000013756 - 2.356817102
443 RY*(13)C20 s(96.46%)p0.02(1.53%)d0.02(2.01%) 0.000002425 - 19.429893751
444 RY*(14)C20 s(5.07%)p7.03(35.67%)d11.68(59.25%) 0.000007118 - 2.501462568
445 RY*(15)C20 s(0.16%)p99.99(25.17%)d99.99(74.67%) 0.000004078 - 1.599389882
446 RY*(16)C20 s(0.33%)p35.06(11.42%)d99.99(88.25%) 0.000006145 - 2.904116574
447 RY*(17)C20 s(1.67%)p28.85(48.29%)d29.90(50.04%) 0.000006152 - 1.331515780
448 RY*(18)C20 s(0.06%)p49.31(3.18%)d99.99(96.75%) 0.000005662 - 2.094123578
449 RY*(19)C20 s(20.76%)p2.35(48.78%)d1.47(30.46%) 0.000005515 - 2.878144500
450 RY*(20)C20 s(0.21%)p99.99(95.98%)d18.27(3.81%) 0.000001978 - 0.464127508
451 RY*(21)C20 s(0.76%)p99.99(94.52%)d6.25(4.73%) 0.000002971 - 2.821885604
452 RY*(22)C20 s(3.73%)p2.62(9.77%)d23.18(86.50%) 0.000002330 - 2.978428091
453 RY*(1)C21 s(0.25%)p99.99(92.64%)d28.63(7.11%) 0.006709332 - 1.334503629
454 RY*(2)C21 s(0.46%)p99.99(95.27%)d9.23(4.27%) 0.002923152 - 1.084297202
455 RY*(3)C21 s(55.98%)p0.14(7.57%)d0.65(36.45%) 0.001047031 - 1.551776712
456 RY*(4)C21 s(5.47%)p12.73(69.68%)d4.54(24.85%) 0.000813451 - 0.657987850
457 RY*(5)C21 s(6.23%)p7.46(46.46%)d7.59(47.30%) 0.000587435 - 2.128446343
458 RY*(6)C21 s(1.38%)p3.02(4.15%)d68.59(94.47%) 0.000360245 - 2.665127624
459 RY*(7)C21 s(18.27%)p0.41(7.41%)d4.07(74.32%) 0.000295340 - 1.730693361
460 RY*(8)C21 s(2.83%)p22.37(63.23%)d12.01(33.94%) 0.000195088 - 1.826392751
461 RY*(9)C21 s(20.61%)p2.68(55.20%)d1.17(24.19%) 0.000131943 - 1.974402620
462 RY*(10)C21 s(2.37%)p29.60(70.18%)d11.57(27.45%) 0.000113038 - 0.915096729
463 RY*(11)C21 s(39.90%)p0.77(30.55%)d0.74(29.55%) 0.000059782 - 1.799345175
464 RY*(12)C21 s(21.46%)p2.06(44.23%)d1.60(34.31%) 0.000047888 - 2.935512413
465 RY*(13)C21 s(1.63%)p12.24(20.01%)d47.93(78.36%) 0.000029455 - 2.956188390
466 RY*(14)C21 s(7.11%)p1.82(12.92%)d11.24(79.97%) 0.000031824 - 2.630281228
467 RY*(15)C21 s(87.84%)p0.04(3.90%)d0.09(8.26%) 0.000003940 - 18.929763191
468 RY*(16)C21 s(1.76%)p7.21(12.66%)d48.75(85.59%) 0.000004167 - 1.618326645
469 RY*(17)C21 s(2.84%)p16.70(47.48%)d17.47(49.68%) 0.000001975 - 0.924011781
470 RY*(18)C21 s(0.85%)p7.50(6.39%)d99.99(92.76%) 0.000001289 - 3.278828230
471 RY*(19)C21 s(0.58%)p99.99(96.96%)d4.22(2.46%) 0.000001245 - 2.862702498
472 RY*(20)C21 s(13.76%)p1.98(27.20%)d4.29(59.04%) 0.000007609 - 2.830447516
473 RY*(21)C21 s(7.98%)p10.51(83.84%)d1.03(8.18%) 0.000009339 - 3.035538659
474 RY*(22)C21 s(0.54%)p4.17(2.27%)d99.99(97.19%) 0.000001561 - 3.315323370
475 RY*(1)H22 s(97.05%)p0.03(2.95%) 0.001069419 - 1.436546044
476 RY*(2)H22 s(85.80%)p0.17(14.20%) 0.000189995 - 2.075058038
477 RY*(3)H22 s(0.38%)p99.99(99.62%) 0.000168657 - 1.959068080
478 RY*(4)H22 s(4.59%)p20.78(95.41%) 0.000064403 - 2.611454627
479 RY*(5)H22 s(12.22%)p7.19(87.78%) 0.000038597 - 2.533856836
480 RY*(1)H23 s(98.71%)p0.01(1.29%) 0.000533691 - 1.173970552
481 RY*(2)H23 s(0.51%)p99.99(99.49%) 0.000201491 - 1.915463119
482 RY*(3)H23 s(92.23%)p0.08(7.77%) 0.000161786 - 2.134028384
483 RY*(4)H23 s(0.18%)p99.99(99.82%) 0.000051568 - 2.557567279
484 RY*(5)H23 s(8.41%)p10.89(91.59%) 0.000036767 - 2.652980316
485 RY*(1)H24 s(97.65%)p0.02(2.35%) 0.000454765 - 1.164676090
486 RY*(2)H24 s(0.40%)p99.99(99.60%) 0.000198706 - 1.908610542
487 RY*(3)H24 s(93.73%)p0.07(6.27%) 0.000155795 - 2.139993952
488 RY*(4)H24 s(4.35%)p21.98(95.65%) 0.000042959 - 2.584438293
489 RY*(5)H24 s(3.91%)p24.56(96.09%) 0.000042449 - 2.582366335
490 RY*(1)H25 s(98.69%)p0.01(1.31%) 0.000537650 - 1.205704245
491 RY*(2)H25 s(0.61%)p99.99(99.39%) 0.000206920 - 1.912059795
492 RY*(3)H25 s(92.06%)p0.09(7.94%) 0.000156903 - 2.139035634
493 RY*(4)H25 s(0.16%)p99.99(99.84%) 0.000050317 - 2.565029566
494 RY*(5)H25 s(8.52%)p10.74(91.48%) 0.000035858 - 2.646200346
495 RY*(1)H26 s(97.88%)p0.02(2.12%) 0.000686782 - 1.417374114
496 RY*(2)H26 s(9.11%)p9.98(90.89%) 0.000210366 - 1.971513590
497 RY*(3)H26 s(81.46%)p0.23(18.54%) 0.000152770 - 2.048431899
498 RY*(4)H26 s(3.53%)p27.30(96.47%) 0.000062637 - 2.620388569
499 RY*(5)H26 s(8.05%)p11.42(91.95%) 0.000039552 - 2.627233438
500 RY*(1)O27 s(2.60%)p36.97(95.97%)d0.55(1.44%) 0.004274088 - 0.950910244
501 RY*(2)O27 s(59.52%)p0.62(37.18%)d0.06(3.30%) 0.001058536 - 1.641471323
502 RY*(3)O27 s(19.90%)p3.62(71.98%)d0.41(8.12%) 0.000698760 - 0.763495318
503 RY*(4)O27 s(4.24%)p17.26(73.16%)d5.33(22.60%) 0.000283949 - 1.115364673
504 RY*(5)O27 s(2.14%)p15.82(33.91%)d29.82(63.94%) 0.000154725 - 1.764336058
505 RY*(6)O27 s(4.77%)p7.33(34.94%)d12.65(60.30%) 0.000099283 - 2.020571276
506 RY*(7)O27 s(4.31%)p13.09(56.39%)d9.13(39.31%) 0.000059847 - 1.820231768
507 RY*(8)O27 s(0.50%)p65.39(32.97%)d99.99(66.52%) 0.000045211 - 2.239591174
508 RY*(9)O27 s(7.56%)p8.22(62.12%)d4.01(30.32%) 0.000040920 - 2.022167979
509 RY*(10)O27 s(8.12%)p8.79(71.33%)d2.53(20.56%) 0.000018382 - 3.307709903
510 RY*(11)O27 s(60.76%)p0.27(16.60%)d0.37(22.64%) 0.000020662 - 1.601204951
511 RY*(12)O27 s(0.91%)p99.99(96.30%)d3.07(2.79%) 0.000001163 - 4.677790889
512 RY*(13)O27 s(1.14%)p65.78(75.17%)d20.73(23.69%) 0.000005452 - 3.258663133
513 RY*(14)O27 s(0.17%)p12.64(2.18%)d99.99(97.64%) 0.000000563 - 6.583745676
514 RY*(15)O27 s(99.83%)p0.00(0.15%)d0.00(0.03%) 0.000000090 - 49.400673440
515 RY*(16)O27 s(0.02%)p34.81(0.74%)d99.99(99.24%) 0.000000176 - 6.728265368
516 RY*(17)O27 s(7.13%)p3.11(22.16%)d9.92(70.71%) 0.000001970 - 1.878135331
517 RY*(18)O27 s(1.76%)p1.06(1.86%)d54.73(96.38%) 0.000001126 - 6.751400310
518 RY*(19)O27 s(2.71%)p33.58(90.97%)d2.33(6.32%) 0.000007150 - 4.792770404
519 RY*(20)O27 s(0.47%)p1.91(0.90%)d99.99(98.62%) 0.000001216 - 6.691085958
520 RY*(21)O27 s(10.44%)p2.09(21.84%)d6.48(67.71%) 0.000005999 - 1.617672175
521 RY*(22)O27 s(1.03%)p2.26(2.33%)d93.82(96.64%) 0.000000355 - 6.618541933
522 RY*(1)H28 s(98.23%)p0.02(1.77%) 0.001628722 - 1.062248536
523 RY*(2)H28 s(72.38%)p0.38(27.62%) 0.000176015 - 2.131495836
524 RY*(3)H28 s(3.54%)p27.22(96.46%) 0.000127229 - 2.231765792
525 RY*(4)H28 s(17.06%)p4.86(82.94%) 0.000081809 - 2.453793803
526 RY*(5)H28 s(8.81%)p10.35(91.19%) 0.000042171 - 2.511797308
527 RY*(1)H29 s(99.33%)p0.01(0.67%) 0.001336943 - 0.877928790
528 RY*(2)H29 s(18.36%)p4.45(81.64%) 0.000170782 - 2.216055672
529 RY*(3)H29 s(11.75%)p7.51(88.25%) 0.000143843 - 2.240321127
530 RY*(4)H29 s(69.23%)p0.44(30.77%) 0.000090182 - 2.381916351
531 RY*(5)H29 s(1.36%)p72.60(98.64%) 0.000039749 - 2.777920681

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 934, 935 1.974545241 - -0.646026678
2 BD(1)C1-C15 936, 937 1.983116785 - -0.641988091
3 BD(1)C1-H28 938, 939 1.961346201 - -0.517142970
4 BD(1)C1-H29 940, 941 1.958736340 - -0.527925995
5 BD(1)C2-C3 942, 943 1.977278717 - -0.667368165
6 BD(1)C2-O14 944, 945 1.994025658 - -1.095346742
7 BD(2)C2-O14 946, 947 1.972671846 - -0.391063592
8 BD(1)C3-C4 948, 949 1.971830481 - -0.704229268
9 BD(1)C3-C8 950, 951 1.974680366 - -0.714375933
10 BD(2)C3-C8 952, 953 1.644731803 - -0.270170824
11 BD(1)C4-C5 954, 955 1.978902888 - -0.716684731
12 BD(2)C4-C5 956, 957 1.648659003 - -0.265953884
13 BD(1)C4-H13 958, 959 1.977231900 - -0.522096924
14 BD(1)C5-C6 960, 961 1.979434494 - -0.714239900
15 BD(1)C5-H12 962, 963 1.979381452 - -0.529559748
16 BD(1)C6-C7 964, 965 1.979294370 - -0.717099731
17 BD(2)C6-C7 966, 967 1.647006222 - -0.268901285
18 BD(1)C6-H11 968, 969 1.979721505 - -0.533553802
19 BD(1)C7-C8 970, 971 1.978542562 - -0.718303652
20 BD(1)C7-H10 972, 973 1.979329135 - -0.532359145
21 BD(1)C8-H9 974, 975 1.977786310 - -0.538349175
22 BD(1)C15-C16 976, 977 1.977534366 - -0.659638580
23 BD(1)C15-O27 978, 979 1.994336876 - -1.083946847
24 BD(2)C15-O27 980, 981 1.972947886 - -0.380797697
25 BD(1)C16-C17 982, 983 1.974644085 - -0.705392738
26 BD(2)C16-C17 984, 985 1.637439054 - -0.259361274
27 BD(1)C16-C21 986, 987 1.972034044 - -0.694867398
28 BD(1)C17-C18 988, 989 1.978506729 - -0.709915718
29 BD(1)C17-H26 990, 991 1.977357871 - -0.530135764
30 BD(1)C18-C19 992, 993 1.979119555 - -0.708941918
31 BD(2)C18-C19 994, 995 1.649556389 - -0.260852652
32 BD(1)C18-H25 996, 997 1.979326967 - -0.524581805
33 BD(1)C19-C20 998, 999 1.979344719 - -0.706135009
34 BD(1)C19-H24 1000, 1001 1.979792606 - -0.526154455
35 BD(1)C20-C21 1002, 1003 1.978946815 - -0.708315204
36 BD(2)C20-C21 1004, 1005 1.650437507 - -0.257504888
37 BD(1)C20-H23 1006, 1007 1.979470126 - -0.521940502
38 BD(1)C21-H22 1008, 1009 1.977269156 - -0.513573616
39 CR(1)C1 1010 1.999113648 - -10.056836827
40 CR(1)C2 1011 1.999249915 - -10.151691214
41 CR(1)C3 1012 1.998922188 - -10.054570889
42 CR(1)C4 1013 1.999066830 - -10.042867485
43 CR(1)C5 1014 1.999151551 - -10.046038040
44 CR(1)C6 1015 1.999152223 - -10.050881257
45 CR(1)C7 1016 1.999154133 - -10.047916299
46 CR(1)C8 1017 1.999079709 - -10.050733429
47 CR(1)O14 1018 1.999751900 - -18.856596376
48 CR(1)C15 1019 1.999247060 - -10.141648735
49 CR(1)C16 1020 1.998914506 - -10.045063510
50 CR(1)C17 1021 1.999077088 - -10.042414612
51 CR(1)C18 1022 1.999153846 - -10.039569919
52 CR(1)C19 1023 1.999152121 - -10.042898513
53 CR(1)C20 1024 1.999151468 - -10.037824810
54 CR(1)C21 1025 1.999067650 - -10.034291623
55 CR(1)O27 1026 1.999753617 - -18.849336418
56 LP(1)O14 1027 1.977908158 - -0.697821740
57 LP(2)O14 1028 1.886662176 - -0.278039362
58 LP(1)O27 1029 1.978790047 - -0.690211655
59 LP(2)O27 1030 1.891585319 - -0.270024908
60 RY*(1)C1 1031 0.003946204 - 1.041156156
61 RY*(2)C1 1032 0.002990307 - 1.006292480
62 RY*(3)C1 1033 0.001532148 - 0.922942089
63 RY*(4)C1 1034 0.000917185 - 1.178163494
64 RY*(5)C1 1035 0.000466270 - 1.111498560
65 RY*(6)C1 1036 0.000444773 - 1.156860441
66 RY*(7)C1 1037 0.000240827 - 0.835410310
67 RY*(8)C1 1038 0.000219947 - 1.882370765
68 RY*(9)C1 1039 0.000188459 - 1.676719780
69 RY*(10)C1 1040 0.000152097 - 2.228124083
70 RY*(11)C1 1041 0.000139601 - 1.833366545
71 RY*(12)C1 1042 0.000088817 - 2.195357749
72 RY*(13)C1 1043 0.000075140 - 2.475492565
73 RY*(14)C1 1044 0.000070835 - 2.728203969
74 RY*(15)C1 1045 0.000060897 - 1.862726763
75 RY*(16)C1 1046 0.000032718 - 2.557229622
76 RY*(17)C1 1047 0.000009587 - 1.949187452
77 RY*(18)C1 1048 0.000005293 - 3.377722069
78 RY*(19)C1 1049 0.000001194 - 22.006339539
79 RY*(20)C1 1050 0.000007767 - 3.380496230
80 RY*(21)C1 1051 0.000003222 - 3.471483019
81 RY*(22)C1 1052 0.000006602 - 3.179029353
82 RY*(1)C2 1053 0.016609929 - 1.033277709
83 RY*(2)C2 1054 0.003924513 - 1.524957860
84 RY*(3)C2 1055 0.001790893 - 2.727215308
85 RY*(4)C2 1056 0.001479097 - 1.520031508
86 RY*(5)C2 1057 0.000918128 - 2.280458314
87 RY*(6)C2 1058 0.000638118 - 1.574783734
88 RY*(7)C2 1059 0.000488514 - 1.599263004
89 RY*(8)C2 1060 0.000456363 - 1.677454396
90 RY*(9)C2 1061 0.000330874 - 1.760592112
91 RY*(10)C2 1062 0.000206922 - 2.533464464
92 RY*(11)C2 1063 0.000146350 - 1.471068325
93 RY*(12)C2 1064 0.000128426 - 3.139105976
94 RY*(13)C2 1065 0.000083094 - 1.900154224
95 RY*(14)C2 1066 0.000064769 - 2.329245417
96 RY*(15)C2 1067 0.000045893 - 2.567783098
97 RY*(16)C2 1068 0.000034322 - 2.697491938
98 RY*(17)C2 1069 0.000038845 - 3.303036438
99 RY*(18)C2 1070 0.000004561 - 2.917706151
100 RY*(19)C2 1071 0.000005475 - 3.711228383
101 RY*(20)C2 1072 0.000005328 - 15.590332952
102 RY*(21)C2 1073 0.000013708 - 3.100813613
103 RY*(22)C2 1074 0.000009854 - 2.663479409
104 RY*(1)C3 1075 0.007002617 - 1.361296099
105 RY*(2)C3 1076 0.005112664 - 1.273948671
106 RY*(3)C3 1077 0.001117314 - 1.799813950
107 RY*(4)C3 1078 0.000991259 - 0.839190969
108 RY*(5)C3 1079 0.000861347 - 1.913818671
109 RY*(6)C3 1080 0.000723683 - 2.611529884
110 RY*(7)C3 1081 0.000458102 - 2.733888390
111 RY*(8)C3 1082 0.000254352 - 1.641931173
112 RY*(9)C3 1083 0.000258496 - 1.924041828
113 RY*(10)C3 1084 0.000162974 - 2.522109671
114 RY*(11)C3 1085 0.000088757 - 2.583656177
115 RY*(12)C3 1086 0.000071095 - 2.528524902
116 RY*(13)C3 1087 0.000060907 - 2.345176130
117 RY*(14)C3 1088 0.000068683 - 1.533594519
118 RY*(15)C3 1089 0.000039003 - 1.539846555
119 RY*(16)C3 1090 0.000036190 - 3.336764671
120 RY*(17)C3 1091 0.000027149 - 4.276590869
121 RY*(18)C3 1092 0.000016383 - 1.070110915
122 RY*(19)C3 1093 0.000001945 - 2.811256664
123 RY*(20)C3 1094 0.000001567 - 2.946897807
124 RY*(21)C3 1095 0.000001565 - 2.934422173
125 RY*(22)C3 1096 0.000001558 - 18.492601002
126 RY*(1)C4 1097 0.006825235 - 1.301824398
127 RY*(2)C4 1098 0.002973487 - 1.076065244
128 RY*(3)C4 1099 0.001032213 - 1.548775478
129 RY*(4)C4 1100 0.000862520 - 0.571862469
130 RY*(5)C4 1101 0.000583541 - 2.296913167
131 RY*(6)C4 1102 0.000358733 - 2.714378775
132 RY*(7)C4 1103 0.000308221 - 1.771945013
133 RY*(8)C4 1104 0.000200426 - 1.557491135
134 RY*(9)C4 1105 0.000124107 - 1.144415948
135 RY*(10)C4 1106 0.000124130 - 1.642141679
136 RY*(11)C4 1107 0.000050061 - 4.638661431
137 RY*(12)C4 1108 0.000057695 - 1.772564283
138 RY*(13)C4 1109 0.000014827 - 1.465662998
139 RY*(14)C4 1110 0.000011418 - 1.175974578
140 RY*(15)C4 1111 0.000005281 - 2.242541167
141 RY*(16)C4 1112 0.000010422 - 2.413608736
142 RY*(17)C4 1113 0.000013851 - 3.197241307
143 RY*(18)C4 1114 0.000008392 - 3.358032274
144 RY*(19)C4 1115 0.000001058 - 2.415169745
145 RY*(20)C4 1116 0.000006288 - 3.050864324
146 RY*(21)C4 1117 0.000000426 - 2.772106972
147 RY*(22)C4 1118 0.000003221 - 18.711168815
148 RY*(1)C5 1119 0.006331345 - 1.248662536
149 RY*(2)C5 1120 0.002160202 - 1.332190205
150 RY*(3)C5 1121 0.000760268 - 0.506062647
151 RY*(4)C5 1122 0.000729076 - 1.770980857
152 RY*(5)C5 1123 0.000562782 - 1.798941759
153 RY*(6)C5 1124 0.000332136 - 2.775612316
154 RY*(7)C5 1125 0.000176476 - 2.538956438
155 RY*(8)C5 1126 0.000114460 - 1.790750841
156 RY*(9)C5 1127 0.000051484 - 1.482265123
157 RY*(10)C5 1128 0.000045467 - 3.329326732
158 RY*(11)C5 1129 0.000004077 - 1.385821152
159 RY*(12)C5 1130 0.000006276 - 2.980651775
160 RY*(13)C5 1131 0.000008239 - 2.080083188
161 RY*(14)C5 1132 0.000011761 - 2.190044240
162 RY*(15)C5 1133 0.000010001 - 1.718279576
163 RY*(16)C5 1134 0.000003524 - 0.441785189
164 RY*(17)C5 1135 0.000003546 - 2.842689511
165 RY*(18)C5 1136 0.000002366 - 3.114945686
166 RY*(19)C5 1137 0.000009041 - 1.652191153
167 RY*(20)C5 1138 0.000006847 - 2.984385053
168 RY*(21)C5 1139 0.000006625 - 1.741879167
169 RY*(22)C5 1140 0.000002728 - 20.112045738
170 RY*(1)C6 1141 0.006495249 - 1.250239190
171 RY*(2)C6 1142 0.002165770 - 1.318211921
172 RY*(3)C6 1143 0.000871432 - 1.692783360
173 RY*(4)C6 1144 0.000781070 - 0.465931431
174 RY*(5)C6 1145 0.000682964 - 1.372822912
175 RY*(6)C6 1146 0.000373904 - 2.943310048
176 RY*(7)C6 1147 0.000157065 - 2.525764170
177 RY*(8)C6 1148 0.000121171 - 1.432484737
178 RY*(9)C6 1149 0.000054933 - 2.713746049
179 RY*(10)C6 1150 0.000039816 - 2.308514687
180 RY*(11)C6 1151 0.000017092 - 2.777557566
181 RY*(12)C6 1152 0.000026091 - 2.677351149
182 RY*(13)C6 1153 0.000000167 - 1.276806579
183 RY*(14)C6 1154 0.000000661 - 3.004322162
184 RY*(15)C6 1155 0.000000106 - 2.793736345
185 RY*(16)C6 1156 0.000002343 - 2.006921753
186 RY*(17)C6 1157 0.000000396 - 1.608828135
187 RY*(18)C6 1158 0.000001525 - 2.798515554
188 RY*(19)C6 1159 0.000001135 - 19.420077755
189 RY*(20)C6 1160 0.000001590 - 2.247208081
190 RY*(21)C6 1161 0.000001578 - 2.594888918
191 RY*(22)C6 1162 0.000000423 - 0.498748013
192 RY*(1)C7 1163 0.006652701 - 1.236256296
193 RY*(2)C7 1164 0.002181147 - 1.306799788
194 RY*(3)C7 1165 0.000889517 - 0.437561350
195 RY*(4)C7 1166 0.000759224 - 1.899568043
196 RY*(5)C7 1167 0.000572094 - 1.696371412
197 RY*(6)C7 1168 0.000345542 - 3.025152527
198 RY*(7)C7 1169 0.000172718 - 2.493262191
199 RY*(8)C7 1170 0.000111737 - 1.848989463
200 RY*(9)C7 1171 0.000061187 - 1.394801856
201 RY*(10)C7 1172 0.000037634 - 1.264767079
202 RY*(11)C7 1173 0.000043696 - 2.987918279
203 RY*(12)C7 1174 0.000023523 - 2.571935084
204 RY*(13)C7 1175 0.000023183 - 1.984560132
205 RY*(14)C7 1176 0.000000923 - 2.654350887
206 RY*(15)C7 1177 0.000002559 - 2.775971478
207 RY*(16)C7 1178 0.000001068 - 19.285351789
208 RY*(17)C7 1179 0.000006487 - 2.276992151
209 RY*(18)C7 1180 0.000001639 - 2.803273594
210 RY*(19)C7 1181 0.000002577 - 2.706957001
211 RY*(20)C7 1182 0.000000546 - 2.357001829
212 RY*(21)C7 1183 0.000004253 - 2.153150655
213 RY*(22)C7 1184 0.000000594 - 0.570524587
214 RY*(1)C8 1185 0.005767697 - 1.306230541
215 RY*(2)C8 1186 0.001808104 - 1.568347203
216 RY*(3)C8 1187 0.001076065 - 0.475807582
217 RY*(4)C8 1188 0.000892812 - 1.915240791
218 RY*(5)C8 1189 0.000527499 - 1.724701191
219 RY*(6)C8 1190 0.000435027 - 2.706068809
220 RY*(7)C8 1191 0.000264099 - 1.206371842
221 RY*(8)C8 1192 0.000164614 - 1.889428527
222 RY*(9)C8 1193 0.000148366 - 2.469760872
223 RY*(10)C8 1194 0.000095215 - 1.033853342
224 RY*(11)C8 1195 0.000066145 - 2.232426315
225 RY*(12)C8 1196 0.000045998 - 3.177822550
226 RY*(13)C8 1197 0.000040330 - 0.971543279
227 RY*(14)C8 1198 0.000031469 - 2.132492607
228 RY*(15)C8 1199 0.000015058 - 2.154474756
229 RY*(16)C8 1200 0.000005487 - 2.439621747
230 RY*(17)C8 1201 0.000010849 - 2.807423157
231 RY*(18)C8 1202 0.000003446 - 19.736862984
232 RY*(19)C8 1203 0.000006199 - 2.711495605
233 RY*(20)C8 1204 0.000003348 - 3.116962507
234 RY*(21)C8 1205 0.000004556 - 2.864025065
235 RY*(22)C8 1206 0.000009383 - 2.361501399
236 RY*(1)H9 1207 0.000669360 - 1.279167613
237 RY*(2)H9 1208 0.000195377 - 1.926952446
238 RY*(3)H9 1209 0.000159542 - 1.969643239
239 RY*(4)H9 1210 0.000063996 - 2.685451841
240 RY*(5)H9 1211 0.000038873 - 2.677422124
241 RY*(1)H10 1212 0.000534787 - 1.180237159
242 RY*(2)H10 1213 0.000204307 - 1.903524101
243 RY*(3)H10 1214 0.000154771 - 2.133840960
244 RY*(4)H10 1215 0.000049955 - 2.554311171
245 RY*(5)H10 1216 0.000035523 - 2.639737125
246 RY*(1)H11 1217 0.000438435 - 1.165229825
247 RY*(2)H11 1218 0.000196558 - 1.900673217
248 RY*(3)H11 1219 0.000155467 - 2.133574816
249 RY*(4)H11 1220 0.000048011 - 2.538009434
250 RY*(5)H11 1221 0.000035677 - 2.604311336
251 RY*(1)H12 1222 0.000531974 - 1.168526527
252 RY*(2)H12 1223 0.000199387 - 1.906435783
253 RY*(3)H12 1224 0.000161544 - 2.129766879
254 RY*(4)H12 1225 0.000045847 - 2.592232429
255 RY*(5)H12 1226 0.000041451 - 2.603427424
256 RY*(1)H13 1227 0.001141543 - 1.405645561
257 RY*(2)H13 1228 0.000195517 - 2.054700555
258 RY*(3)H13 1229 0.000165152 - 1.945698368
259 RY*(4)H13 1230 0.000066342 - 2.621258046
260 RY*(5)H13 1231 0.000036605 - 2.544609256
261 RY*(1)O14 1232 0.003653963 - 0.920264312
262 RY*(2)O14 1233 0.000777296 - 1.196802746
263 RY*(3)O14 1234 0.000740135 - 0.877376662
264 RY*(4)O14 1235 0.000415261 - 1.253051520
265 RY*(5)O14 1236 0.000133877 - 1.853350338
266 RY*(6)O14 1237 0.000125283 - 1.987879745
267 RY*(7)O14 1238 0.000083395 - 1.843558104
268 RY*(8)O14 1239 0.000089650 - 1.519550985
269 RY*(9)O14 1240 0.000044077 - 2.887496240
270 RY*(10)O14 1241 0.000053744 - 1.951688214
271 RY*(11)O14 1242 0.000004136 - 5.128189971
272 RY*(12)O14 1243 0.000008599 - 3.941756721
273 RY*(13)O14 1244 0.000012650 - 2.193995366
274 RY*(14)O14 1245 0.000014034 - 1.897968951
275 RY*(15)O14 1246 0.000000098 - 49.309949949
276 RY*(16)O14 1247 0.000001079 - 6.470726830
277 RY*(17)O14 1248 0.000001594 - 4.718514889
278 RY*(18)O14 1249 0.000000595 - 6.675283650
279 RY*(19)O14 1250 0.000000704 - 6.748120224
280 RY*(20)O14 1251 0.000000631 - 6.443256797
281 RY*(21)O14 1252 0.000004396 - 1.839366840
282 RY*(22)O14 1253 0.000001404 - 6.815505676
283 RY*(1)C15 1254 0.016202139 - 0.996394246
284 RY*(2)C15 1255 0.003952955 - 1.156278769
285 RY*(3)C15 1256 0.003742503 - 1.520532254
286 RY*(4)C15 1257 0.001826096 - 2.241931824
287 RY*(5)C15 1258 0.001257659 - 1.910355490
288 RY*(6)C15 1259 0.000810168 - 2.120428866
289 RY*(7)C15 1260 0.000628113 - 1.894820853
290 RY*(8)C15 1261 0.000504295 - 2.094804790
291 RY*(9)C15 1262 0.000292563 - 1.954666999
292 RY*(10)C15 1263 0.000215131 - 2.070596390
293 RY*(11)C15 1264 0.000135513 - 1.970341484
294 RY*(12)C15 1265 0.000105872 - 4.748264095
295 RY*(13)C15 1266 0.000077497 - 2.037136080
296 RY*(14)C15 1267 0.000053426 - 1.935422333
297 RY*(15)C15 1268 0.000029185 - 7.041497491
298 RY*(16)C15 1269 0.000027813 - 1.356987984
299 RY*(17)C15 1270 0.000011339 - 2.136954213
300 RY*(18)C15 1271 0.000006133 - 3.806331052
301 RY*(19)C15 1272 0.000004554 - 11.644716494
302 RY*(20)C15 1273 0.000010405 - 2.699083335
303 RY*(21)C15 1274 0.000006044 - 3.442149628
304 RY*(22)C15 1275 0.000004019 - 2.624402161
305 RY*(1)C16 1276 0.007337024 - 1.405473655
306 RY*(2)C16 1277 0.005280186 - 1.275084164
307 RY*(3)C16 1278 0.001330052 - 1.737439424
308 RY*(4)C16 1279 0.001092432 - 1.149347345
309 RY*(5)C16 1280 0.000897389 - 2.019260420
310 RY*(6)C16 1281 0.000747372 - 2.251447949
311 RY*(7)C16 1282 0.000477416 - 2.583065021
312 RY*(8)C16 1283 0.000287071 - 2.162989848
313 RY*(9)C16 1284 0.000285017 - 1.680830325
314 RY*(10)C16 1285 0.000204562 - 2.086321928
315 RY*(11)C16 1286 0.000109493 - 2.979553919
316 RY*(12)C16 1287 0.000065299 - 2.790845948
317 RY*(13)C16 1288 0.000074143 - 2.732898392
318 RY*(14)C16 1289 0.000037467 - 3.432391075
319 RY*(15)C16 1290 0.000046180 - 1.000156071
320 RY*(16)C16 1291 0.000038812 - 2.931534992
321 RY*(17)C16 1292 0.000039422 - 1.039602651
322 RY*(18)C16 1293 0.000024575 - 1.831342453
323 RY*(19)C16 1294 0.000001201 - 2.866222456
324 RY*(20)C16 1295 0.000002294 - 19.078525560
325 RY*(21)C16 1296 0.000004011 - 2.936784609
326 RY*(22)C16 1297 0.000001937 - 3.268791658
327 RY*(1)C17 1298 0.005873260 - 1.316803627
328 RY*(2)C17 1299 0.001921970 - 1.444137881
329 RY*(3)C17 1300 0.001320042 - 0.793055603
330 RY*(4)C17 1301 0.000924163 - 1.497496011
331 RY*(5)C17 1302 0.000584617 - 1.884910961
332 RY*(6)C17 1303 0.000440364 - 2.576858446
333 RY*(7)C17 1304 0.000234994 - 1.444363026
334 RY*(8)C17 1305 0.000220454 - 1.800423975
335 RY*(9)C17 1306 0.000152586 - 2.396724808
336 RY*(10)C17 1307 0.000122853 - 1.144110967
337 RY*(11)C17 1308 0.000078347 - 1.894327940
338 RY*(12)C17 1309 0.000055240 - 1.482987393
339 RY*(13)C17 1310 0.000055379 - 2.443217445
340 RY*(14)C17 1311 0.000028654 - 2.717359499
341 RY*(15)C17 1312 0.000031391 - 2.593159786
342 RY*(16)C17 1313 0.000028224 - 2.536654431
343 RY*(17)C17 1314 0.000024005 - 2.384855960
344 RY*(18)C17 1315 0.000005339 - 2.356271838
345 RY*(19)C17 1316 0.000002163 - 2.539906846
346 RY*(20)C17 1317 0.000001256 - 3.263922534
347 RY*(21)C17 1318 0.000003336 - 19.585203603
348 RY*(22)C17 1319 0.000002335 - 3.428350194
349 RY*(1)C18 1320 0.006571153 - 1.244184247
350 RY*(2)C18 1321 0.002178097 - 1.313642347
351 RY*(3)C18 1322 0.000907462 - 0.451217507
352 RY*(4)C18 1323 0.000750466 - 1.879360584
353 RY*(5)C18 1324 0.000574146 - 1.708132004
354 RY*(6)C18 1325 0.000355525 - 2.860917843
355 RY*(7)C18 1326 0.000167051 - 2.440186095
356 RY*(8)C18 1327 0.000122237 - 2.056278382
357 RY*(9)C18 1328 0.000086969 - 1.248365463
358 RY*(10)C18 1329 0.000046928 - 2.795349004
359 RY*(11)C18 1330 0.000038009 - 1.595262429
360 RY*(12)C18 1331 0.000021157 - 2.458927030
361 RY*(13)C18 1332 0.000012755 - 1.078740058
362 RY*(14)C18 1333 0.000014495 - 2.966634725
363 RY*(15)C18 1334 0.000006254 - 2.817088363
364 RY*(16)C18 1335 0.000001157 - 1.361674808
365 RY*(17)C18 1336 0.000002816 - 1.785322829
366 RY*(18)C18 1337 0.000000798 - 3.181400970
367 RY*(19)C18 1338 0.000007028 - 1.209153326
368 RY*(20)C18 1339 0.000004408 - 2.780217498
369 RY*(21)C18 1340 0.000001887 - 19.653132684
370 RY*(22)C18 1341 0.000000456 - 3.087083864
371 RY*(1)C19 1342 0.006451266 - 1.256473630
372 RY*(2)C19 1343 0.002166774 - 1.326664366
373 RY*(3)C19 1344 0.000893400 - 1.523641781
374 RY*(4)C19 1345 0.000790442 - 0.664037663
375 RY*(5)C19 1346 0.000671133 - 1.377875140
376 RY*(6)C19 1347 0.000378891 - 2.958771318
377 RY*(7)C19 1348 0.000160710 - 2.425762684
378 RY*(8)C19 1349 0.000121542 - 1.492602574
379 RY*(9)C19 1350 0.000052979 - 2.654556760
380 RY*(10)C19 1351 0.000046831 - 2.304544741
381 RY*(11)C19 1352 0.000026785 - 2.666308314
382 RY*(12)C19 1353 0.000000201 - 2.778094646
383 RY*(13)C19 1354 0.000003083 - 2.385819579
384 RY*(14)C19 1355 0.000002758 - 2.151307574
385 RY*(15)C19 1356 0.000003322 - 1.851878583
386 RY*(16)C19 1357 0.000002691 - 1.825670229
387 RY*(17)C19 1358 0.000000664 - 2.421001145
388 RY*(18)C19 1359 0.000001637 - 2.333547560
389 RY*(19)C19 1360 0.000002442 - 18.964754509
390 RY*(20)C19 1361 0.000001179 - 0.419869488
391 RY*(21)C19 1362 0.000009723 - 3.158478702
392 RY*(22)C19 1363 0.000002951 - 2.948516165
393 RY*(1)C20 1364 0.006304468 - 1.257893843
394 RY*(2)C20 1365 0.002158365 - 1.345840077
395 RY*(3)C20 1366 0.000785227 - 0.490403956
396 RY*(4)C20 1367 0.000727419 - 1.796294371
397 RY*(5)C20 1368 0.000568422 - 1.778773576
398 RY*(6)C20 1369 0.000338526 - 2.771099072
399 RY*(7)C20 1370 0.000176537 - 2.616033264
400 RY*(8)C20 1371 0.000112388 - 1.854271894
401 RY*(9)C20 1372 0.000066527 - 1.355581712
402 RY*(10)C20 1373 0.000044486 - 3.227888811
403 RY*(11)C20 1374 0.000022567 - 2.109898268
404 RY*(12)C20 1375 0.000013756 - 2.356817102
405 RY*(13)C20 1376 0.000002425 - 19.429893751
406 RY*(14)C20 1377 0.000007118 - 2.501462568
407 RY*(15)C20 1378 0.000004078 - 1.599389882
408 RY*(16)C20 1379 0.000006145 - 2.904116574
409 RY*(17)C20 1380 0.000006152 - 1.331515780
410 RY*(18)C20 1381 0.000005662 - 2.094123578
411 RY*(19)C20 1382 0.000005515 - 2.878144500
412 RY*(20)C20 1383 0.000001978 - 0.464127508
413 RY*(21)C20 1384 0.000002971 - 2.821885604
414 RY*(22)C20 1385 0.000002330 - 2.978428091
415 RY*(1)C21 1386 0.006709332 - 1.334503629
416 RY*(2)C21 1387 0.002923152 - 1.084297202
417 RY*(3)C21 1388 0.001047031 - 1.551776712
418 RY*(4)C21 1389 0.000813451 - 0.657987850
419 RY*(5)C21 1390 0.000587435 - 2.128446342
420 RY*(6)C21 1391 0.000360245 - 2.665127624
421 RY*(7)C21 1392 0.000295340 - 1.730693361
422 RY*(8)C21 1393 0.000195088 - 1.826392751
423 RY*(9)C21 1394 0.000131943 - 1.974402620
424 RY*(10)C21 1395 0.000113038 - 0.915096729
425 RY*(11)C21 1396 0.000059782 - 1.799345175
426 RY*(12)C21 1397 0.000047888 - 2.935512413
427 RY*(13)C21 1398 0.000029455 - 2.956188390
428 RY*(14)C21 1399 0.000031824 - 2.630281228
429 RY*(15)C21 1400 0.000003940 - 18.929763191
430 RY*(16)C21 1401 0.000004167 - 1.618326645
431 RY*(17)C21 1402 0.000001975 - 0.924011781
432 RY*(18)C21 1403 0.000001289 - 3.278828230
433 RY*(19)C21 1404 0.000001245 - 2.862702498
434 RY*(20)C21 1405 0.000007609 - 2.830447516
435 RY*(21)C21 1406 0.000009339 - 3.035538660
436 RY*(22)C21 1407 0.000001561 - 3.315323370
437 RY*(1)H22 1408 0.001069419 - 1.436546044
438 RY*(2)H22 1409 0.000189995 - 2.075058038
439 RY*(3)H22 1410 0.000168657 - 1.959068080
440 RY*(4)H22 1411 0.000064403 - 2.611454627
441 RY*(5)H22 1412 0.000038597 - 2.533856836
442 RY*(1)H23 1413 0.000533691 - 1.173970552
443 RY*(2)H23 1414 0.000201491 - 1.915463119
444 RY*(3)H23 1415 0.000161786 - 2.134028384
445 RY*(4)H23 1416 0.000051568 - 2.557567279
446 RY*(5)H23 1417 0.000036767 - 2.652980316
447 RY*(1)H24 1418 0.000454765 - 1.164676090
448 RY*(2)H24 1419 0.000198706 - 1.908610542
449 RY*(3)H24 1420 0.000155795 - 2.139993952
450 RY*(4)H24 1421 0.000042959 - 2.584438293
451 RY*(5)H24 1422 0.000042449 - 2.582366335
452 RY*(1)H25 1423 0.000537650 - 1.205704245
453 RY*(2)H25 1424 0.000206920 - 1.912059795
454 RY*(3)H25 1425 0.000156903 - 2.139035634
455 RY*(4)H25 1426 0.000050317 - 2.565029566
456 RY*(5)H25 1427 0.000035858 - 2.646200346
457 RY*(1)H26 1428 0.000686782 - 1.417374114
458 RY*(2)H26 1429 0.000210366 - 1.971513590
459 RY*(3)H26 1430 0.000152770 - 2.048431899
460 RY*(4)H26 1431 0.000062637 - 2.620388569
461 RY*(5)H26 1432 0.000039552 - 2.627233438
462 RY*(1)O27 1433 0.004274088 - 0.950910244
463 RY*(2)O27 1434 0.001058536 - 1.641471323
464 RY*(3)O27 1435 0.000698760 - 0.763495318
465 RY*(4)O27 1436 0.000283949 - 1.115364673
466 RY*(5)O27 1437 0.000154725 - 1.764336058
467 RY*(6)O27 1438 0.000099283 - 2.020571276
468 RY*(7)O27 1439 0.000059847 - 1.820231768
469 RY*(8)O27 1440 0.000045211 - 2.239591174
470 RY*(9)O27 1441 0.000040920 - 2.022167979
471 RY*(10)O27 1442 0.000018382 - 3.307709903
472 RY*(11)O27 1443 0.000020662 - 1.601204951
473 RY*(12)O27 1444 0.000001163 - 4.677790889
474 RY*(13)O27 1445 0.000005452 - 3.258663133
475 RY*(14)O27 1446 0.000000563 - 6.583745676
476 RY*(15)O27 1447 0.000000090 - 49.400673440
477 RY*(16)O27 1448 0.000000176 - 6.728265368
478 RY*(17)O27 1449 0.000001970 - 1.878135331
479 RY*(18)O27 1450 0.000001126 - 6.751400310
480 RY*(19)O27 1451 0.000007150 - 4.792770404
481 RY*(20)O27 1452 0.000001216 - 6.691085958
482 RY*(21)O27 1453 0.000005999 - 1.617672175
483 RY*(22)O27 1454 0.000000355 - 6.618541933
484 RY*(1)H28 1455 0.001628722 - 1.062248536
485 RY*(2)H28 1456 0.000176015 - 2.131495836
486 RY*(3)H28 1457 0.000127229 - 2.231765792
487 RY*(4)H28 1458 0.000081809 - 2.453793803
488 RY*(5)H28 1459 0.000042171 - 2.511797308
489 RY*(1)H29 1460 0.001336943 - 0.877928790
490 RY*(2)H29 1461 0.000170782 - 2.216055672
491 RY*(3)H29 1462 0.000143843 - 2.240321127
492 RY*(4)H29 1463 0.000090182 - 2.381916351
493 RY*(5)H29 1464 0.000039749 - 2.777920681
494 BD*(1)C1-C2 0.065738531 - 0.358299611
495 BD*(1)C1-C15 0.058535409 - 0.370523728
496 BD*(1)C1-H28 0.009456592 - 0.378151771
497 BD*(1)C1-H29 0.011856137 - 0.364767685
498 BD*(1)C2-C3 0.067692104 - 0.416781281
499 BD*(1)C2-O14 0.010871015 - 0.590338768
500 BD*(2)C2-O14 0.134959516 - 0.002159135
501 BD*(1)C3-C4 0.022585908 - 0.546581346
502 BD*(1)C3-C8 0.023234670 - 0.548623544
503 BD*(2)C3-C8 0.373310527 - 0.011887743
504 BD*(1)C4-C5 0.014914049 - 0.566630465
505 BD*(2)C4-C5 0.282380583 - 0.019474609
506 BD*(1)C4-H13 0.015124123 - 0.434329203
507 BD*(1)C5-C6 0.016653284 - 0.552722240
508 BD*(1)C5-H12 0.014428472 - 0.421540513
509 BD*(1)C6-C7 0.016224741 - 0.555272904
510 BD*(2)C6-C7 0.318600519 - 0.012828906
511 BD*(1)C6-H11 0.013790098 - 0.419857516
512 BD*(1)C7-C8 0.015796554 - 0.558112798
513 BD*(1)C7-H10 0.014048039 - 0.417824998
514 BD*(1)C8-H9 0.014290678 - 0.417741001
515 BD*(1)C15-C16 0.066992764 - 0.433398000
516 BD*(1)C15-O27 0.010252705 - 0.598634825
517 BD*(2)C15-O27 0.123605689 - 0.012702738
518 BD*(1)C16-C17 0.023128749 - 0.558445075
519 BD*(2)C16-C17 0.368822205 - 0.022983586
520 BD*(1)C16-C21 0.022736139 - 0.555833778
521 BD*(1)C17-C18 0.015735023 - 0.566533462
522 BD*(1)C17-H26 0.014469465 - 0.425190627
523 BD*(1)C18-C19 0.016246583 - 0.563182911
524 BD*(2)C18-C19 0.321156157 - 0.020790635
525 BD*(1)C18-H25 0.014102640 - 0.424749568
526 BD*(1)C19-C20 0.016710656 - 0.560562071
527 BD*(1)C19-H24 0.013831291 - 0.426766855
528 BD*(1)C20-C21 0.014860337 - 0.575362936
529 BD*(2)C20-C21 0.282718111 - 0.028026423
530 BD*(1)C20-H23 0.014480780 - 0.428670322
531 BD*(1)C21-H22 0.015127334 - 0.442195551

Quote

ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE