WebMO Job Summary

123048: C15H12O2 C1 keto-enol, 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 -729.495859405 Hartree
Dipole Moment 3.3498 Debye
Server class (123832)
CPU time 1171.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.3346719 0.04451986247
b 0.2008323 0.00669904444
c 0.1754627 0.00585280568

Partial Charges

Atom Symbol Charge
1 C -0.259553  
2 C 0.239912  
3 C 0.965131  
4 C 0.222018  
5 C -0.223415  
6 C -0.047303  
7 C -0.350781  
8 C -0.678674  
9 H 0.089220  
10 H 0.087848  
11 H 0.090550  
12 H 0.090325  
13 H 0.117834  
14 O -0.546194  
15 H 0.443101  
16 C -0.061702  
17 O -0.582698  
18 C 0.907945  
19 C -0.700229  
20 C -0.380580  
21 C -0.048172  
22 C -0.205376  
23 C 0.283147  
24 H 0.121734  
25 H 0.089382  
26 H 0.089691  
27 H 0.086320  
28 H 0.085586  
29 H 0.074932  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.15491
2 - 2 - -19.11375
3 - 2 - -10.26865
4 - 2 - -10.26488
5 - 2 - -10.20124
6 - 2 - -10.19402
7 - 2 - -10.19309
8 - 2 - -10.19137
9 - 2 - -10.19127
10 - 2 - -10.18963
11 - 2 - -10.18905
12 - 2 - -10.18865
13 - 2 - -10.18787
14 - 2 - -10.18666
15 - 2 - -10.18477
16 - 2 - -10.18343
17 - 2 - -10.17216
18 - 2 - -1.08519
19 - 2 - -1.03544
20 - 2 - -0.87938
21 - 2 - -0.87363
22 - 2 - -0.80564
23 - 2 - -0.77914
24 - 2 - -0.767
25 - 2 - -0.76277
26 - 2 - -0.7514
27 - 2 - -0.67276
28 - 2 - -0.64706
29 - 2 - -0.62476
30 - 2 - -0.61838
31 - 2 - -0.59298
32 - 2 - -0.57751
33 - 2 - -0.54542
34 - 2 - -0.52887
35 - 2 - -0.49942
36 - 2 - -0.49255
37 - 2 - -0.48049
38 - 2 - -0.46778
39 - 2 - -0.46543
40 - 2 - -0.44773
41 - 2 - -0.44283
42 - 2 - -0.44036
43 - 2 - -0.43699
44 - 2 - -0.43589
45 - 2 - -0.43075
46 - 2 - -0.40561
47 - 2 - -0.38518
48 - 2 - -0.38119
49 - 2 - -0.37181
50 - 2 - -0.36987
51 - 2 - -0.3674
52 - 2 - -0.35901
53 - 2 - -0.3548
54 - 2 - -0.28658
55 - 2 - -0.27427
56 - 2 - -0.27284
57 - 2 - -0.27182
58 - 2 - -0.26715
59 - 2 - -0.24064
60 - 0 - -0.08833
61 - 0 - -0.04307
62 - 0 - -0.02774
63 - 0 - -0.02446
64 - 0 - -0.00727
65 - 0 - 0.00295
66 - 0 - 0.01304
67 - 0 - 0.01383
68 - 0 - 0.02189
69 - 0 - 0.02469
70 - 0 - 0.03679
71 - 0 - 0.03765
72 - 0 - 0.03971
73 - 0 - 0.04667
74 - 0 - 0.05431
75 - 0 - 0.05662
76 - 0 - 0.0569
77 - 0 - 0.06341
78 - 0 - 0.06474
79 - 0 - 0.07715
80 - 0 - 0.08099
81 - 0 - 0.08542
82 - 0 - 0.08673
83 - 0 - 0.08847
84 - 0 - 0.09037
85 - 0 - 0.10241
86 - 0 - 0.11201
87 - 0 - 0.11567
88 - 0 - 0.1175
89 - 0 - 0.1261
90 - 0 - 0.12936
91 - 0 - 0.13119
92 - 0 - 0.13361
93 - 0 - 0.13899
94 - 0 - 0.14073
95 - 0 - 0.14459
96 - 0 - 0.15039
97 - 0 - 0.15158
98 - 0 - 0.15405
99 - 0 - 0.15704
100 - 0 - 0.15945
101 - 0 - 0.16274
102 - 0 - 0.16558
103 - 0 - 0.16918
104 - 0 - 0.1755
105 - 0 - 0.17959
106 - 0 - 0.18646
107 - 0 - 0.18867
108 - 0 - 0.18961
109 - 0 - 0.1926
110 - 0 - 0.194
111 - 0 - 0.19717
112 - 0 - 0.19803
113 - 0 - 0.20218
114 - 0 - 0.20424
115 - 0 - 0.21047
116 - 0 - 0.21393
117 - 0 - 0.2156
118 - 0 - 0.2203
119 - 0 - 0.22443
120 - 0 - 0.22623
121 - 0 - 0.23207
122 - 0 - 0.23347
123 - 0 - 0.23659
124 - 0 - 0.23881
125 - 0 - 0.24575
126 - 0 - 0.24992
127 - 0 - 0.25696
128 - 0 - 0.26017
129 - 0 - 0.26188
130 - 0 - 0.26543
131 - 0 - 0.27535
132 - 0 - 0.27674
133 - 0 - 0.2823
134 - 0 - 0.28759
135 - 0 - 0.2921
136 - 0 - 0.29624
137 - 0 - 0.29912
138 - 0 - 0.3036
139 - 0 - 0.30629
140 - 0 - 0.31411
141 - 0 - 0.31653
142 - 0 - 0.32641
143 - 0 - 0.3281
144 - 0 - 0.3387
145 - 0 - 0.34126
146 - 0 - 0.34623
147 - 0 - 0.34849
148 - 0 - 0.35162
149 - 0 - 0.36121
150 - 0 - 0.37112
151 - 0 - 0.37998
152 - 0 - 0.38817
153 - 0 - 0.3923
154 - 0 - 0.40197
155 - 0 - 0.41191
156 - 0 - 0.41764
157 - 0 - 0.43251
158 - 0 - 0.45548
159 - 0 - 0.46726
160 - 0 - 0.47588
161 - 0 - 0.48226
162 - 0 - 0.4839
163 - 0 - 0.48756
164 - 0 - 0.49561
165 - 0 - 0.50163
166 - 0 - 0.50495
167 - 0 - 0.50848
168 - 0 - 0.51406
169 - 0 - 0.51507
170 - 0 - 0.52238
171 - 0 - 0.5281
172 - 0 - 0.53341
173 - 0 - 0.53483
174 - 0 - 0.53766
175 - 0 - 0.54631
176 - 0 - 0.55301
177 - 0 - 0.55613
178 - 0 - 0.55714
179 - 0 - 0.56034
180 - 0 - 0.57357
181 - 0 - 0.57708
182 - 0 - 0.58516
183 - 0 - 0.59371
184 - 0 - 0.59667
185 - 0 - 0.59896
186 - 0 - 0.60253
187 - 0 - 0.6085
188 - 0 - 0.6118
189 - 0 - 0.62747
190 - 0 - 0.62925
191 - 0 - 0.63079
192 - 0 - 0.63596
193 - 0 - 0.64065
194 - 0 - 0.64427
195 - 0 - 0.64633
196 - 0 - 0.65018
197 - 0 - 0.66259
198 - 0 - 0.67328
199 - 0 - 0.68284
200 - 0 - 0.6887
201 - 0 - 0.69547
202 - 0 - 0.69774
203 - 0 - 0.70552
204 - 0 - 0.70738
205 - 0 - 0.71152
206 - 0 - 0.71677
207 - 0 - 0.71868
208 - 0 - 0.72611
209 - 0 - 0.74266
210 - 0 - 0.75359
211 - 0 - 0.75759
212 - 0 - 0.75881
213 - 0 - 0.76585
214 - 0 - 0.76903
215 - 0 - 0.77508
216 - 0 - 0.77976
217 - 0 - 0.78663
218 - 0 - 0.78879
219 - 0 - 0.79515
220 - 0 - 0.80051
221 - 0 - 0.80274
222 - 0 - 0.80678
223 - 0 - 0.81051
224 - 0 - 0.812
225 - 0 - 0.82385
226 - 0 - 0.82803
227 - 0 - 0.83124
228 - 0 - 0.8378
229 - 0 - 0.84443
230 - 0 - 0.84572
231 - 0 - 0.85951
232 - 0 - 0.86709
233 - 0 - 0.87372
234 - 0 - 0.87629
235 - 0 - 0.87862
236 - 0 - 0.8878
237 - 0 - 0.89443
238 - 0 - 0.91655
239 - 0 - 0.92121
240 - 0 - 0.94046
241 - 0 - 0.97491
242 - 0 - 0.98103
243 - 0 - 0.98791
244 - 0 - 1.00911
245 - 0 - 1.02161
246 - 0 - 1.0249
247 - 0 - 1.03184
248 - 0 - 1.04616
249 - 0 - 1.06082
250 - 0 - 1.06706
251 - 0 - 1.07185
252 - 0 - 1.08356
253 - 0 - 1.10191
254 - 0 - 1.1081
255 - 0 - 1.11807
256 - 0 - 1.13347
257 - 0 - 1.14781
258 - 0 - 1.15092
259 - 0 - 1.16933
260 - 0 - 1.17473
261 - 0 - 1.18236
262 - 0 - 1.1849
263 - 0 - 1.1868
264 - 0 - 1.19549
265 - 0 - 1.20378
266 - 0 - 1.21292
267 - 0 - 1.22566
268 - 0 - 1.23228
269 - 0 - 1.24428
270 - 0 - 1.25227
271 - 0 - 1.26877
272 - 0 - 1.27738
273 - 0 - 1.28524
274 - 0 - 1.29436
275 - 0 - 1.31432
276 - 0 - 1.31799
277 - 0 - 1.32221
278 - 0 - 1.32711
279 - 0 - 1.33005
280 - 0 - 1.33157
281 - 0 - 1.3373
282 - 0 - 1.34114
283 - 0 - 1.34554
284 - 0 - 1.35025
285 - 0 - 1.36607
286 - 0 - 1.37397
287 - 0 - 1.38306
288 - 0 - 1.38483
289 - 0 - 1.4067
290 - 0 - 1.44455
291 - 0 - 1.46446
292 - 0 - 1.46561
293 - 0 - 1.47818
294 - 0 - 1.48201
295 - 0 - 1.49466
296 - 0 - 1.50872
297 - 0 - 1.51603
298 - 0 - 1.52546
299 - 0 - 1.54697
300 - 0 - 1.55368
301 - 0 - 1.56457
302 - 0 - 1.56862
303 - 0 - 1.57915
304 - 0 - 1.60115
305 - 0 - 1.61632
306 - 0 - 1.62839
307 - 0 - 1.63858
308 - 0 - 1.64311
309 - 0 - 1.66166
310 - 0 - 1.66734
311 - 0 - 1.68117
312 - 0 - 1.69075
313 - 0 - 1.71434
314 - 0 - 1.73212
315 - 0 - 1.75484
316 - 0 - 1.75612
317 - 0 - 1.77192
318 - 0 - 1.77617
319 - 0 - 1.79056
320 - 0 - 1.80765
321 - 0 - 1.8281
322 - 0 - 1.84139
323 - 0 - 1.89224
324 - 0 - 1.91231
325 - 0 - 1.91918
326 - 0 - 1.94121
327 - 0 - 1.94563
328 - 0 - 1.96801
329 - 0 - 1.99028
330 - 0 - 1.99679
331 - 0 - 2.03578
332 - 0 - 2.0859
333 - 0 - 2.12092
334 - 0 - 2.14868
335 - 0 - 2.1545
336 - 0 - 2.17837
337 - 0 - 2.1855
338 - 0 - 2.22389
339 - 0 - 2.23507
340 - 0 - 2.27025
341 - 0 - 2.31909
342 - 0 - 2.33556
343 - 0 - 2.34016
344 - 0 - 2.34212
345 - 0 - 2.39203
346 - 0 - 2.39234
347 - 0 - 2.42108
348 - 0 - 2.51875
349 - 0 - 2.56109
350 - 0 - 2.57574
351 - 0 - 2.58932
352 - 0 - 2.60915
353 - 0 - 2.61834
354 - 0 - 2.63754
355 - 0 - 2.64046
356 - 0 - 2.6428
357 - 0 - 2.65592
358 - 0 - 2.65831
359 - 0 - 2.66339
360 - 0 - 2.68312
361 - 0 - 2.71175
362 - 0 - 2.72339
363 - 0 - 2.73297
364 - 0 - 2.74495
365 - 0 - 2.75379
366 - 0 - 2.75843
367 - 0 - 2.76173
368 - 0 - 2.76351
369 - 0 - 2.76722
370 - 0 - 2.79754
371 - 0 - 2.80832
372 - 0 - 2.81968
373 - 0 - 2.83116
374 - 0 - 2.83253
375 - 0 - 2.83338
376 - 0 - 2.8359
377 - 0 - 2.86052
378 - 0 - 2.87618
379 - 0 - 2.89328
380 - 0 - 2.90275
381 - 0 - 2.91766
382 - 0 - 2.95388
383 - 0 - 2.97
384 - 0 - 2.97418
385 - 0 - 2.98599
386 - 0 - 2.99583
387 - 0 - 3.02801
388 - 0 - 3.06588
389 - 0 - 3.07913
390 - 0 - 3.08621
391 - 0 - 3.09936
392 - 0 - 3.10515
393 - 0 - 3.11335
394 - 0 - 3.11823
395 - 0 - 3.12582
396 - 0 - 3.12988
397 - 0 - 3.14305
398 - 0 - 3.1512
399 - 0 - 3.1806
400 - 0 - 3.19705
401 - 0 - 3.20856
402 - 0 - 3.21011
403 - 0 - 3.23654
404 - 0 - 3.24667
405 - 0 - 3.26205
406 - 0 - 3.28072
407 - 0 - 3.28232
408 - 0 - 3.28774
409 - 0 - 3.28989
410 - 0 - 3.29484
411 - 0 - 3.29716
412 - 0 - 3.30661
413 - 0 - 3.31713
414 - 0 - 3.32762
415 - 0 - 3.34466
416 - 0 - 3.36412
417 - 0 - 3.36512
418 - 0 - 3.39079
419 - 0 - 3.40749
420 - 0 - 3.411
421 - 0 - 3.42537
422 - 0 - 3.43245
423 - 0 - 3.44417
424 - 0 - 3.46391
425 - 0 - 3.46674
426 - 0 - 3.47832
427 - 0 - 3.48136
428 - 0 - 3.499
429 - 0 - 3.50331
430 - 0 - 3.50932
431 - 0 - 3.53479
432 - 0 - 3.54987
433 - 0 - 3.56222
434 - 0 - 3.57332
435 - 0 - 3.57845
436 - 0 - 3.58053
437 - 0 - 3.58577
438 - 0 - 3.58766
439 - 0 - 3.59189
440 - 0 - 3.6049
441 - 0 - 3.60943
442 - 0 - 3.62296
443 - 0 - 3.62915
444 - 0 - 3.63501
445 - 0 - 3.6474
446 - 0 - 3.66055
447 - 0 - 3.6781
448 - 0 - 3.68219
449 - 0 - 3.70175
450 - 0 - 3.7115
451 - 0 - 3.73473
452 - 0 - 3.74219
453 - 0 - 3.75692
454 - 0 - 3.75891
455 - 0 - 3.76134
456 - 0 - 3.7643
457 - 0 - 3.77528
458 - 0 - 3.79071
459 - 0 - 3.81436
460 - 0 - 3.8238
461 - 0 - 3.83659
462 - 0 - 3.86011
463 - 0 - 3.86992
464 - 0 - 3.87751
465 - 0 - 3.90856
466 - 0 - 3.91264
467 - 0 - 3.91642
468 - 0 - 3.92389
469 - 0 - 3.9402
470 - 0 - 3.9465
471 - 0 - 3.94964
472 - 0 - 3.9712
473 - 0 - 3.98047
474 - 0 - 3.98271
475 - 0 - 4.05392
476 - 0 - 4.07872
477 - 0 - 4.11869
478 - 0 - 4.12539
479 - 0 - 4.14635
480 - 0 - 4.15213
481 - 0 - 4.20565
482 - 0 - 4.23062
483 - 0 - 4.43962
484 - 0 - 4.48842
485 - 0 - 4.5333
486 - 0 - 4.53424
487 - 0 - 4.59779
488 - 0 - 4.62337
489 - 0 - 4.67298
490 - 0 - 4.74864
491 - 0 - 4.81794
492 - 0 - 4.82333
493 - 0 - 4.91195
494 - 0 - 5.02346
495 - 0 - 5.09669
496 - 0 - 5.1409
497 - 0 - 5.29129
498 - 0 - 5.29739
499 - 0 - 5.43425
500 - 0 - 5.65773
501 - 0 - 5.93827
502 - 0 - 6.10054
503 - 0 - 6.80254
504 - 0 - 6.91152
505 - 0 - 6.97412
506 - 0 - 7.04391
507 - 0 - 7.0485
508 - 0 - 7.09149
509 - 0 - 7.2941
510 - 0 - 7.3326
511 - 0 - 7.35107
512 - 0 - 7.49735
513 - 0 - 23.65664
514 - 0 - 23.69675
515 - 0 - 23.91999
516 - 0 - 23.94339
517 - 0 - 23.99244
518 - 0 - 24.00114
519 - 0 - 24.03137
520 - 0 - 24.05242
521 - 0 - 24.06488
522 - 0 - 24.12552
523 - 0 - 24.13395
524 - 0 - 24.1397
525 - 0 - 24.16022
526 - 0 - 24.19513
527 - 0 - 24.24306
528 - 0 - 50.01421
529 - 0 - 50.09052
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.41813  
2 C 0.45636  
3 C -0.11762  
4 C -0.15953  
5 C -0.19916  
6 C -0.18171  
7 C -0.20857  
8 C -0.15271  
9 H 0.20489  
10 H 0.20826  
11 H 0.20744  
12 H 0.20905  
13 H 0.22791  
14 O -0.66820  
15 H 0.50766  
16 C 0.50842  
17 O -0.66044  
18 C -0.12380  
19 C -0.16877  
20 C -0.20556  
21 C -0.18020  
22 C -0.20126  
23 C -0.15366  
24 H 0.23058  
25 H 0.20821  
26 H 0.20669  
27 H 0.20726  
28 H 0.20383  
29 H 0.21278  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.998941664 - -10.029595169
2 C1 Val(2S) 0.954377485 - -0.179790637
3 C1 Ryd(3S) 0.000827551 - 1.242522570
4 C1 Ryd(4S) 0.000068346 - 7.036834009
5 C1 Ryd(5S) 0.000020082 - 15.678808561
6 C1 Val(2p) 1.079590500 - -0.077473353
7 C1 Ryd(4p) 0.002742259 - 1.260571981
8 C1 Ryd(3p) 0.000273804 - 1.034319707
9 C1 Ryd(5p) 0.000178558 - 3.405239290
10 C1 Val(2p) 1.182552900 - -0.079275532
11 C1 Ryd(4p) 0.003812716 - 1.114247255
12 C1 Ryd(3p) 0.000255800 - 0.894673879
13 C1 Ryd(5p) 0.000074812 - 3.345586455
14 C1 Val(2p) 1.186288029 - -0.130284927
15 C1 Ryd(3p) 0.002073896 - 0.538434683
16 C1 Ryd(4p) 0.000489116 - 0.553876702
17 C1 Ryd(5p) 0.000033762 - 2.768507692
18 C1 Ryd(3d) 0.001246748 - 2.286506751
19 C1 Ryd(4d) 0.000224437 - 3.663995569
20 C1 Ryd(3d) 0.000207259 - 1.340863367
21 C1 Ryd(4d) 0.000099095 - 3.233812778
22 C1 Ryd(3d) 0.000652757 - 1.241686194
23 C1 Ryd(4d) 0.000110184 - 3.125927609
24 C1 Ryd(3d) 0.000673741 - 2.165447606
25 C1 Ryd(4d) 0.000561254 - 3.773629259
26 C1 Ryd(3d) 0.001657362 - 1.828427852
27 C1 Ryd(4d) 0.000093545 - 3.416458576
28 C2 Cor(1S) 1.998908759 - -10.133724321
29 C2 Val(2S) 0.832617555 - -0.157260562
30 C2 Ryd(3S) 0.001067413 - 1.672898225
31 C2 Ryd(4S) 0.000063020 - 9.029386777
32 C2 Ryd(5S) 0.000028012 - 12.036391213
33 C2 Val(2p) 1.068830735 - -0.067797801
34 C2 Ryd(4p) 0.004458141 - 1.537418522
35 C2 Ryd(3p) 0.000347275 - 0.696838489
36 C2 Ryd(5p) 0.000207871 - 2.968972836
37 C2 Val(2p) 0.773322168 - -0.044874929
38 C2 Ryd(4p) 0.011078765 - 1.135226826
39 C2 Ryd(3p) 0.000458062 - 0.693637136
40 C2 Ryd(5p) 0.000120270 - 3.242154847
41 C2 Val(2p) 0.844573167 - -0.129761534
42 C2 Ryd(4p) 0.000675109 - 0.650751156
43 C2 Ryd(3p) 0.000590178 - 0.402072975
44 C2 Ryd(5p) 0.000084678 - 2.723760243
45 C2 Ryd(3d) 0.000980063 - 2.850775769
46 C2 Ryd(4d) 0.000548191 - 3.429875816
47 C2 Ryd(3d) 0.000685146 - 2.255536425
48 C2 Ryd(4d) 0.000118555 - 2.334753365
49 C2 Ryd(4d) 0.001016180 - 2.329553259
50 C2 Ryd(3d) 0.000119878 - 2.283269294
51 C2 Ryd(3d) 0.000763463 - 2.749687284
52 C2 Ryd(4d) 0.000814854 - 3.532093430
53 C2 Ryd(3d) 0.000747224 - 2.615276642
54 C2 Ryd(4d) 0.000417688 - 2.715039171
55 C3 Cor(1S) 1.998953466 - -10.052785662
56 C3 Val(2S) 0.886288182 - -0.149505097
57 C3 Ryd(3S) 0.001062596 - 0.996295928
58 C3 Ryd(4S) 0.000073112 - 2.067807108
59 C3 Ryd(5S) 0.000012472 - 20.522700456
60 C3 Val(2p) 1.073768788 - -0.078111915
61 C3 Ryd(4p) 0.006108885 - 1.272003048
62 C3 Ryd(3p) 0.000131081 - 0.679729403
63 C3 Ryd(5p) 0.000119368 - 3.642091271
64 C3 Val(2p) 1.102837803 - -0.089194221
65 C3 Ryd(4p) 0.006050003 - 1.133297284
66 C3 Ryd(3p) 0.000271899 - 0.791197350
67 C3 Ryd(5p) 0.000170255 - 3.648608542
68 C3 Val(2p) 1.035000855 - -0.120998438
69 C3 Ryd(4p) 0.000810106 - 0.594160194
70 C3 Ryd(3p) 0.000333392 - 0.380908241
71 C3 Ryd(5p) 0.000030106 - 2.869021233
72 C3 Ryd(3d) 0.000995049 - 2.191992970
73 C3 Ryd(4d) 0.000744303 - 3.690877463
74 C3 Ryd(3d) 0.000511018 - 1.193905828
75 C3 Ryd(4d) 0.000149062 - 3.457144833
76 C3 Ryd(3d) 0.000222153 - 1.234944309
77 C3 Ryd(4d) 0.000273186 - 3.447492242
78 C3 Ryd(3d) 0.000739217 - 2.160943959
79 C3 Ryd(4d) 0.000738620 - 3.736898929
80 C3 Ryd(3d) 0.001156155 - 1.876580642
81 C3 Ryd(4d) 0.000065861 - 3.590787630
82 C4 Cor(1S) 1.999070242 - -10.039194422
83 C4 Val(2S) 0.943181665 - -0.169075375
84 C4 Ryd(4S) 0.001276677 - 1.299488634
85 C4 Ryd(3S) 0.000118562 - 1.243847944
86 C4 Ryd(5S) 0.000016013 - 20.972591167
87 C4 Val(2p) 1.055597591 - -0.058432401
88 C4 Ryd(4p) 0.003919534 - 0.978639788
89 C4 Ryd(3p) 0.000486498 - 0.606234533
90 C4 Ryd(5p) 0.000182351 - 3.466621527
91 C4 Val(2p) 1.179468885 - -0.067272819
92 C4 Ryd(4p) 0.006297149 - 1.133288902
93 C4 Ryd(3p) 0.000327087 - 0.442469109
94 C4 Ryd(5p) 0.000072442 - 3.541498880
95 C4 Val(2p) 0.962770756 - -0.115952704
96 C4 Ryd(4p) 0.001288693 - 0.555178476
97 C4 Ryd(3p) 0.000496772 - 0.310819695
98 C4 Ryd(5p) 0.000032892 - 2.829511381
99 C4 Ryd(3d) 0.000801986 - 2.061519429
100 C4 Ryd(4d) 0.000380588 - 3.586114158
101 C4 Ryd(3d) 0.000286975 - 1.477600011
102 C4 Ryd(4d) 0.000160020 - 3.133148187
103 C4 Ryd(3d) 0.000456835 - 1.344362269
104 C4 Ryd(4d) 0.000062113 - 3.015903950
105 C4 Ryd(3d) 0.000671414 - 2.190667396
106 C4 Ryd(4d) 0.000715524 - 3.669109666
107 C4 Ryd(3d) 0.001285923 - 1.802199438
108 C4 Ryd(4d) 0.000099959 - 3.327129961
109 C5 Cor(1S) 1.999144764 - -10.040931392
110 C5 Val(2S) 0.950049950 - -0.177079056
111 C5 Ryd(3S) 0.001306194 - 1.056244360
112 C5 Ryd(4S) 0.000113029 - 1.233228196
113 C5 Ryd(5S) 0.000010208 - 21.205755424
114 C5 Val(2p) 1.133478583 - -0.064722241
115 C5 Ryd(4p) 0.005889973 - 1.000586196
116 C5 Ryd(3p) 0.000327142 - 0.395243975
117 C5 Ryd(5p) 0.000112845 - 3.409010708
118 C5 Val(2p) 1.097562604 - -0.064565609
119 C5 Ryd(4p) 0.005191340 - 0.904892538
120 C5 Ryd(3p) 0.000346572 - 0.482073886
121 C5 Ryd(5p) 0.000150086 - 3.411447269
122 C5 Val(2p) 0.999008935 - -0.118712829
123 C5 Ryd(4p) 0.001196105 - 0.527906218
124 C5 Ryd(3p) 0.000326938 - 0.313966964
125 C5 Ryd(5p) 0.000023626 - 2.775632784
126 C5 Ryd(3d) 0.000772064 - 2.214442091
127 C5 Ryd(4d) 0.000801442 - 3.561835369
128 C5 Ryd(3d) 0.000355183 - 1.426895582
129 C5 Ryd(4d) 0.000104095 - 2.980538270
130 C5 Ryd(3d) 0.000283540 - 1.464221273
131 C5 Ryd(4d) 0.000122330 - 3.004139867
132 C5 Ryd(3d) 0.000772720 - 2.091028836
133 C5 Ryd(4d) 0.000401502 - 3.492180824
134 C5 Ryd(3d) 0.001236188 - 1.814593383
135 C5 Ryd(4d) 0.000069038 - 3.219015202
136 C6 Cor(1S) 1.999151490 - -10.044306368
137 C6 Val(2S) 0.953749309 - -0.180955203
138 C6 Ryd(3S) 0.001008271 - 1.335088619
139 C6 Ryd(4S) 0.000109385 - 1.909948999
140 C6 Ryd(5S) 0.000004406 - 20.412041169
141 C6 Val(2p) 1.149240320 - -0.068154256
142 C6 Ryd(4p) 0.006312073 - 1.039809919
143 C6 Ryd(3p) 0.000289270 - 0.371010475
144 C6 Ryd(5p) 0.000078589 - 3.407003351
145 C6 Val(2p) 1.081722950 - -0.064245902
146 C6 Ryd(4p) 0.004682672 - 0.819144144
147 C6 Ryd(3p) 0.000410873 - 0.522209273
148 C6 Ryd(5p) 0.000169028 - 3.385707560
149 C6 Val(2p) 0.978313327 - -0.119934880
150 C6 Ryd(4p) 0.001193549 - 0.519556356
151 C6 Ryd(3p) 0.000284992 - 0.310904342
152 C6 Ryd(5p) 0.000022502 - 2.758765167
153 C6 Ryd(3d) 0.000763282 - 2.098039111
154 C6 Ryd(4d) 0.000662849 - 3.495440439
155 C6 Ryd(3d) 0.000384718 - 1.413612064
156 C6 Ryd(4d) 0.000067711 - 2.953806148
157 C6 Ryd(3d) 0.000301597 - 1.500594292
158 C6 Ryd(4d) 0.000131497 - 3.016870060
159 C6 Ryd(3d) 0.000791885 - 2.073309582
160 C6 Ryd(4d) 0.000563948 - 3.490585083
161 C6 Ryd(3d) 0.001212015 - 1.753077233
162 C6 Ryd(4d) 0.000087024 - 3.201304865
163 C7 Cor(1S) 1.999169316 - -10.042300772
164 C7 Val(2S) 0.949960538 - -0.180063931
165 C7 Ryd(3S) 0.001868077 - 0.805777776
166 C7 Ryd(4S) 0.000066824 - 0.909749662
167 C7 Ryd(5S) 0.000015487 - 22.100564815
168 C7 Val(2p) 1.065484055 - -0.066166096
169 C7 Ryd(4p) 0.004373921 - 0.813515404
170 C7 Ryd(3p) 0.000393652 - 0.613117065
171 C7 Ryd(5p) 0.000186295 - 3.346696142
172 C7 Val(2p) 1.171134168 - -0.072387830
173 C7 Ryd(4p) 0.007052150 - 1.038911509
174 C7 Ryd(3p) 0.000236299 - 0.339025132
175 C7 Ryd(5p) 0.000060415 - 3.414087998
176 C7 Val(2p) 1.002110461 - -0.120036685
177 C7 Ryd(4p) 0.001385027 - 0.516547484
178 C7 Ryd(3p) 0.000334424 - 0.316442522
179 C7 Ryd(5p) 0.000024908 - 2.778249219
180 C7 Ryd(3d) 0.000656032 - 2.101562437
181 C7 Ryd(4d) 0.000378590 - 3.457028145
182 C7 Ryd(3d) 0.000292631 - 1.556032236
183 C7 Ryd(4d) 0.000142726 - 3.014311787
184 C7 Ryd(3d) 0.000400761 - 1.426125864
185 C7 Ryd(4d) 0.000079137 - 2.907005205
186 C7 Ryd(3d) 0.000596865 - 2.165115053
187 C7 Ryd(4d) 0.000834664 - 3.517737658
188 C7 Ryd(3d) 0.001258073 - 1.780548592
189 C7 Ryd(4d) 0.000074904 - 3.193345167
190 C8 Cor(1S) 1.998907780 - -10.047026391
191 C8 Val(2S) 0.926509647 - -0.181102610
192 C8 Ryd(3S) 0.000283894 - 0.689700821
193 C8 Ryd(4S) 0.000039525 - 22.373394875
194 C8 Val(2p) 1.137052255 - -0.073718475
195 C8 Ryd(4p) 0.004471350 - 1.136751899
196 C8 Ryd(3p) 0.000278141 - 0.554220563
197 C8 Ryd(5p) 0.000118408 - 3.510246389
198 C8 Val(2p) 1.086757886 - -0.062567135
199 C8 Ryd(4p) 0.004836013 - 0.889303741
200 C8 Ryd(3p) 0.000283814 - 0.726993785
201 C8 Ryd(5p) 0.000156912 - 3.466137423
202 C8 Val(2p) 0.984911452 - -0.122130324
203 C8 Ryd(4p) 0.001047750 - 0.547866282
204 C8 Ryd(3p) 0.000527125 - 0.338090076
205 C8 Ryd(5p) 0.000023167 - 2.835318090
206 C8 Ryd(3d) 0.000732084 - 1.910151396
207 C8 Ryd(4d) 0.000681087 - 3.777702240
208 C8 Ryd(3d) 0.000443063 - 1.120123060
209 C8 Ryd(4d) 0.000151013 - 3.292082595
210 C8 Ryd(3d) 0.000368110 - 1.197717793
211 C8 Ryd(4d) 0.000148988 - 3.335294581
212 C8 Ryd(3d) 0.000747947 - 1.910648319
213 C8 Ryd(4d) 0.000521948 - 3.708843908
214 C8 Ryd(3d) 0.002647326 - 1.320389747
215 C8 Ryd(4d) 0.000066487 - 3.428684659
216 H9 Val(1S) 0.793482588 - 0.035266874
217 H9 Ryd(2S) 0.000837384 - 1.357297245
218 H9 Ryd(3S) 0.000128341 - 1.823532040
219 H9 Ryd(2p) 0.000269875 - 2.787839424
220 H9 Ryd(2p) 0.000183363 - 2.684164912
221 H9 Ryd(2p) 0.000207330 - 1.988495565
222 H10 Val(1S) 0.790414086 - 0.036849478
223 H10 Ryd(2S) 0.000506610 - 1.004526085
224 H10 Ryd(3S) 0.000145121 - 2.007517879
225 H10 Ryd(2p) 0.000062258 - 2.549585230
226 H10 Ryd(2p) 0.000406569 - 2.868866952
227 H10 Ryd(2p) 0.000205497 - 1.936202465
228 H11 Val(1S) 0.791301141 - 0.037201182
229 H11 Ryd(2S) 0.000459682 - 1.045193277
230 H11 Ryd(3S) 0.000148839 - 2.014090831
231 H11 Ryd(2p) 0.000340423 - 2.808569260
232 H11 Ryd(2p) 0.000117820 - 2.592882907
233 H11 Ryd(2p) 0.000196374 - 1.928959950
234 H12 Val(1S) 0.789614934 - 0.039914684
235 H12 Ryd(2S) 0.000521782 - 1.070487712
236 H12 Ryd(3S) 0.000151325 - 1.969152678
237 H12 Ryd(2p) 0.000288518 - 2.762751218
238 H12 Ryd(2p) 0.000169257 - 2.647883713
239 H12 Ryd(2p) 0.000207517 - 1.942662667
240 H13 Val(1S) 0.770254042 - 0.056151324
241 H13 Ryd(2S) 0.000982112 - 1.342594871
242 H13 Ryd(3S) 0.000181264 - 1.767144837
243 H13 Ryd(2p) 0.000080696 - 2.598591887
244 H13 Ryd(2p) 0.000411787 - 2.919603300
245 H13 Ryd(2p) 0.000179755 - 1.979099756
246 O14 Cor(1S) 1.999735213 - -18.922766235
247 O14 Val(2S) 1.650169298 - -0.918922901
248 O14 Ryd(4S) 0.000492557 - 1.875764055
249 O14 Ryd(3S) 0.000201472 - 1.275385153
250 O14 Ryd(5S) 0.000000482 - 49.622069747
251 O14 Val(2p) 1.724712061 - -0.327420506
252 O14 Ryd(3p) 0.001422880 - 0.981301132
253 O14 Ryd(4p) 0.000516093 - 1.498989715
254 O14 Ryd(5p) 0.000036741 - 5.327134736
255 O14 Val(2p) 1.512707713 - -0.330659076
256 O14 Ryd(3p) 0.001452657 - 0.579212775
257 O14 Ryd(4p) 0.000185525 - 1.335022820
258 O14 Ryd(5p) 0.000060886 - 5.138929063
259 O14 Val(2p) 1.755058911 - -0.318458164
260 O14 Ryd(3p) 0.003358750 - 0.423450630
261 O14 Ryd(4p) 0.000274897 - 1.161691530
262 O14 Ryd(5p) 0.000007903 - 4.910157803
263 O14 Ryd(3d) 0.002572733 - 1.913945244
264 O14 Ryd(4d) 0.000053045 - 7.032979097
265 O14 Ryd(3d) 0.001610808 - 1.476989297
266 O14 Ryd(4d) 0.000007701 - 6.761805093
267 O14 Ryd(3d) 0.002501898 - 1.752750099
268 O14 Ryd(4d) 0.000029570 - 6.920720987
269 O14 Ryd(3d) 0.007682666 - 2.096985460
270 O14 Ryd(4d) 0.000017087 - 7.073542879
271 O14 Ryd(3d) 0.003315721 - 1.837494348
272 O14 Ryd(4d) 0.000012053 - 6.922326939
273 H15 Val(1S) 0.487298247 - 0.106104780
274 H15 Ryd(3S) 0.003600785 - 1.959113975
275 H15 Ryd(2S) 0.000100478 - 1.596165982
276 H15 Ryd(2p) 0.000682762 - 3.127120615
277 H15 Ryd(2p) 0.000247987 - 2.543764466
278 H15 Ryd(2p) 0.000413867 - 2.013017415
279 C16 Cor(1S) 1.999121147 - -10.132629798
280 C16 Val(2S) 0.829322750 - -0.147627769
281 C16 Ryd(3S) 0.002569277 - 1.543967669
282 C16 Ryd(4S) 0.000047559 - 7.965592411
283 C16 Ryd(5S) 0.000022419 - 13.491274209
284 C16 Val(2p) 1.037718870 - -0.056019175
285 C16 Ryd(4p) 0.004389508 - 1.610169620
286 C16 Ryd(3p) 0.000254952 - 0.697285305
287 C16 Ryd(5p) 0.000192680 - 2.720970420
288 C16 Val(2p) 0.814279618 - -0.027014892
289 C16 Ryd(4p) 0.015288619 - 1.228650977
290 C16 Ryd(3p) 0.000394695 - 0.548724779
291 C16 Ryd(5p) 0.000106909 - 3.061839721
292 C16 Val(2p) 0.780147973 - -0.118557025
293 C16 Ryd(4p) 0.000614456 - 0.709487037
294 C16 Ryd(3p) 0.000531676 - 0.372594028
295 C16 Ryd(5p) 0.000120891 - 2.677053518
296 C16 Ryd(3d) 0.001620335 - 2.885625222
297 C16 Ryd(4d) 0.000466722 - 3.214744727
298 C16 Ryd(4d) 0.000580135 - 2.471408411
299 C16 Ryd(3d) 0.000115617 - 2.103900774
300 C16 Ryd(4d) 0.001073971 - 2.552456687
301 C16 Ryd(3d) 0.000106359 - 2.106014100
302 C16 Ryd(3d) 0.000713888 - 2.871775992
303 C16 Ryd(4d) 0.000855527 - 3.379227612
304 C16 Ryd(4d) 0.000580283 - 2.816709408
305 C16 Ryd(3d) 0.000343735 - 2.593936438
306 O17 Cor(1S) 1.999742888 - -18.870251376
307 O17 Val(2S) 1.697969401 - -0.890395945
308 O17 Ryd(4S) 0.000468813 - 2.028801623
309 O17 Ryd(3S) 0.000248071 - 1.082871826
310 O17 Ryd(5S) 0.000000452 - 49.624054257
311 O17 Val(2p) 1.856154944 - -0.274972003
312 O17 Ryd(3p) 0.002584943 - 1.032456160
313 O17 Ryd(4p) 0.000551149 - 1.529444314
314 O17 Ryd(5p) 0.000017780 - 5.281557885
315 O17 Val(2p) 1.556703104 - -0.303531817
316 O17 Ryd(3p) 0.000847477 - 0.585989848
317 O17 Ryd(4p) 0.000218150 - 1.358626971
318 O17 Ryd(5p) 0.000089954 - 5.380987836
319 O17 Val(2p) 1.525903473 - -0.265066760
320 O17 Ryd(3p) 0.002639316 - 0.511614873
321 O17 Ryd(4p) 0.000408458 - 1.105525463
322 O17 Ryd(5p) 0.000006064 - 4.993740406
323 O17 Ryd(3d) 0.003716947 - 1.964585586
324 O17 Ryd(4d) 0.000065080 - 7.094930350
325 O17 Ryd(3d) 0.000321138 - 1.560745645
326 O17 Ryd(4d) 0.000007692 - 6.796898539
327 O17 Ryd(3d) 0.004244227 - 1.804122845
328 O17 Ryd(4d) 0.000026229 - 6.978271641
329 O17 Ryd(3d) 0.005514410 - 2.084086586
330 O17 Ryd(4d) 0.000030362 - 7.104436758
331 O17 Ryd(3d) 0.001939932 - 1.839610197
332 O17 Ryd(4d) 0.000019280 - 6.958124186
333 C18 Cor(1S) 1.998942292 - -10.046256960
334 C18 Val(2S) 0.899203537 - -0.148601850
335 C18 Ryd(3S) 0.001067848 - 1.186840812
336 C18 Ryd(4S) 0.000085772 - 1.556496076
337 C18 Ryd(5S) 0.000009439 - 20.883564322
338 C18 Val(2p) 1.081241653 - -0.073105464
339 C18 Ryd(4p) 0.006237749 - 1.285113532
340 C18 Ryd(3p) 0.000162060 - 0.682466558
341 C18 Ryd(5p) 0.000125339 - 3.636130579
342 C18 Val(2p) 1.093538649 - -0.072413629
343 C18 Ryd(4p) 0.006073086 - 1.287128906
344 C18 Ryd(3p) 0.000211457 - 0.625453936
345 C18 Ryd(5p) 0.000149153 - 3.643429504
346 C18 Val(2p) 1.030026096 - -0.116098810
347 C18 Ryd(4p) 0.000846376 - 0.598243635
348 C18 Ryd(3p) 0.000311684 - 0.405718307
349 C18 Ryd(5p) 0.000038174 - 2.819653892
350 C18 Ryd(3d) 0.000939438 - 2.237482565
351 C18 Ryd(4d) 0.000735447 - 3.714213453
352 C18 Ryd(3d) 0.000383201 - 1.194985905
353 C18 Ryd(4d) 0.000145124 - 3.430460249
354 C18 Ryd(3d) 0.000216674 - 1.235534239
355 C18 Ryd(4d) 0.000250516 - 3.428390804
356 C18 Ryd(3d) 0.000998123 - 2.178206815
357 C18 Ryd(4d) 0.000718113 - 3.764760852
358 C18 Ryd(3d) 0.001077663 - 1.916387522
359 C18 Ryd(4d) 0.000064695 - 3.579723171
360 C19 Cor(1S) 1.999071451 - -10.041852015
361 C19 Val(2S) 0.939034421 - -0.170679391
362 C19 Ryd(4S) 0.001214458 - 1.116238277
363 C19 Ryd(3S) 0.000073336 - 1.034185038
364 C19 Ryd(5S) 0.000017776 - 21.379820203
365 C19 Val(2p) 1.138859796 - -0.069581787
366 C19 Ryd(4p) 0.004656552 - 1.198080815
367 C19 Ryd(3p) 0.000249215 - 0.599754611
368 C19 Ryd(5p) 0.000106661 - 3.496943825
369 C19 Val(2p) 1.092467605 - -0.058607593
370 C19 Ryd(4p) 0.004381323 - 0.936777331
371 C19 Ryd(3p) 0.000381065 - 0.673300446
372 C19 Ryd(5p) 0.000162444 - 3.428468179
373 C19 Val(2p) 0.981544587 - -0.120179870
374 C19 Ryd(4p) 0.001133676 - 0.542239426
375 C19 Ryd(3p) 0.000521169 - 0.346797744
376 C19 Ryd(5p) 0.000022141 - 2.819819256
377 C19 Ryd(3d) 0.000650784 - 2.252601649
378 C19 Ryd(4d) 0.000709607 - 3.643412848
379 C19 Ryd(3d) 0.000348614 - 1.386777778
380 C19 Ryd(4d) 0.000119708 - 3.004834028
381 C19 Ryd(3d) 0.000313213 - 1.447822242
382 C19 Ryd(4d) 0.000099736 - 3.068650043
383 C19 Ryd(3d) 0.000814774 - 2.069933469
384 C19 Ryd(4d) 0.000481449 - 3.558288548
385 C19 Ryd(3d) 0.001260119 - 1.843380154
386 C19 Ryd(4d) 0.000072183 - 3.307908165
387 C20 Cor(1S) 1.999151027 - -10.039625477
388 C20 Val(2S) 0.949183460 - -0.175680651
389 C20 Ryd(3S) 0.001227245 - 1.379149705
390 C20 Ryd(4S) 0.000096067 - 1.562225136
391 C20 Ryd(5S) 0.000005352 - 20.449553262
392 C20 Val(2p) 1.062874342 - -0.060861678
393 C20 Ryd(4p) 0.004437642 - 0.812861981
394 C20 Ryd(3p) 0.000366124 - 0.523899980
395 C20 Ryd(5p) 0.000194003 - 3.372932005
396 C20 Val(2p) 1.170449420 - -0.067284444
397 C20 Ryd(4p) 0.006971977 - 1.119728530
398 C20 Ryd(3p) 0.000240559 - 0.331113780
399 C20 Ryd(5p) 0.000058092 - 3.427194113
400 C20 Val(2p) 1.003868071 - -0.118704297
401 C20 Ryd(4p) 0.001213651 - 0.516246680
402 C20 Ryd(3p) 0.000329845 - 0.311568706
403 C20 Ryd(5p) 0.000025784 - 2.770015744
404 C20 Ryd(3d) 0.000780962 - 2.089631295
405 C20 Ryd(4d) 0.000370522 - 3.495573465
406 C20 Ryd(3d) 0.000235115 - 1.515317195
407 C20 Ryd(4d) 0.000151418 - 3.030585214
408 C20 Ryd(3d) 0.000363212 - 1.383324717
409 C20 Ryd(4d) 0.000067774 - 2.924760768
410 C20 Ryd(3d) 0.000706871 - 2.258361694
411 C20 Ryd(4d) 0.000830627 - 3.561673391
412 C20 Ryd(3d) 0.001267615 - 1.834482794
413 C20 Ryd(4d) 0.000089833 - 3.226679780
414 C21 Cor(1S) 1.999147693 - -10.042023871
415 C21 Val(2S) 0.953760717 - -0.178552910
416 C21 Ryd(3S) 0.001238347 - 1.020473698
417 C21 Ryd(4S) 0.000085715 - 1.963256200
418 C21 Ryd(5S) 0.000007342 - 20.571052734
419 C21 Val(2p) 1.148730725 - -0.064835500
420 C21 Ryd(4p) 0.006515725 - 1.014539776
421 C21 Ryd(3p) 0.000279452 - 0.404968814
422 C21 Ryd(5p) 0.000076197 - 3.450262681
423 C21 Val(2p) 1.083462302 - -0.061234747
424 C21 Ryd(4p) 0.004905923 - 0.836229262
425 C21 Ryd(3p) 0.000412615 - 0.467796861
426 C21 Ryd(5p) 0.000169119 - 3.437142821
427 C21 Val(2p) 0.975057152 - -0.118099942
428 C21 Ryd(4p) 0.001128751 - 0.509731964
429 C21 Ryd(3p) 0.000286900 - 0.315964783
430 C21 Ryd(5p) 0.000022287 - 2.754549257
431 C21 Ryd(3d) 0.000777995 - 2.180386999
432 C21 Ryd(4d) 0.000656564 - 3.487275832
433 C21 Ryd(3d) 0.000358777 - 1.449250942
434 C21 Ryd(4d) 0.000067000 - 2.901072939
435 C21 Ryd(3d) 0.000273366 - 1.525825173
436 C21 Ryd(4d) 0.000118551 - 2.964659724
437 C21 Ryd(3d) 0.000773505 - 2.143594644
438 C21 Ryd(4d) 0.000552431 - 3.469855255
439 C21 Ryd(3d) 0.001243897 - 1.835167083
440 C21 Ryd(4d) 0.000095568 - 3.178140496
441 C22 Cor(1S) 1.999148017 - -10.037666668
442 C22 Val(2S) 0.950801615 - -0.173773868
443 C22 Ryd(3S) 0.001162767 - 1.372611219
444 C22 Ryd(4S) 0.000104963 - 1.443054358
445 C22 Ryd(5S) 0.000005839 - 20.571716154
446 C22 Val(2p) 1.136998154 - -0.061416503
447 C22 Ryd(4p) 0.005946753 - 1.034227338
448 C22 Ryd(3p) 0.000312779 - 0.378817058
449 C22 Ryd(5p) 0.000113516 - 3.434949960
450 C22 Val(2p) 1.096210917 - -0.061023710
451 C22 Ryd(4p) 0.005125316 - 0.906181865
452 C22 Ryd(3p) 0.000334283 - 0.446761433
453 C22 Ryd(5p) 0.000157349 - 3.422115466
454 C22 Val(2p) 0.998493386 - -0.116333772
455 C22 Ryd(4p) 0.001148450 - 0.521702832
456 C22 Ryd(3p) 0.000323596 - 0.320765626
457 C22 Ryd(5p) 0.000026635 - 2.762072274
458 C22 Ryd(3d) 0.000728624 - 2.280985301
459 C22 Ryd(4d) 0.000802439 - 3.557494149
460 C22 Ryd(3d) 0.000349935 - 1.442117052
461 C22 Ryd(4d) 0.000085187 - 2.948198648
462 C22 Ryd(3d) 0.000258434 - 1.477363413
463 C22 Ryd(4d) 0.000109182 - 2.974847798
464 C22 Ryd(3d) 0.000776653 - 2.121839090
465 C22 Ryd(4d) 0.000408267 - 3.492322005
466 C22 Ryd(3d) 0.001247299 - 1.859230276
467 C22 Ryd(4d) 0.000081789 - 3.208880847
468 C23 Cor(1S) 1.999063521 - -10.033761871
469 C23 Val(2S) 0.944792842 - -0.164577074
470 C23 Ryd(4S) 0.001517811 - 1.067506858
471 C23 Ryd(3S) 0.000082133 - 0.979740371
472 C23 Ryd(5S) 0.000018960 - 21.497336270
473 C23 Val(2p) 1.056143762 - -0.051996460
474 C23 Ryd(4p) 0.004012939 - 0.991689537
475 C23 Ryd(3p) 0.000451031 - 0.616401203
476 C23 Ryd(5p) 0.000192314 - 3.469671107
477 C23 Val(2p) 1.184688396 - -0.062778794
478 C23 Ryd(4p) 0.006765197 - 1.112024627
479 C23 Ryd(3p) 0.000295003 - 0.434808527
480 C23 Ryd(5p) 0.000065660 - 3.566611006
481 C23 Val(2p) 0.949050298 - -0.111048103
482 C23 Ryd(4p) 0.001017241 - 0.548732546
483 C23 Ryd(3p) 0.000459836 - 0.317292021
484 C23 Ryd(5p) 0.000027870 - 2.821830704
485 C23 Ryd(3d) 0.000892964 - 2.065589085
486 C23 Ryd(4d) 0.000386276 - 3.592594546
487 C23 Ryd(3d) 0.000244438 - 1.459199090
488 C23 Ryd(4d) 0.000156124 - 3.115989916
489 C23 Ryd(3d) 0.000462759 - 1.332838474
490 C23 Ryd(4d) 0.000055310 - 3.003482240
491 C23 Ryd(3d) 0.000703181 - 2.192204222
492 C23 Ryd(4d) 0.000749313 - 3.667359134
493 C23 Ryd(3d) 0.001287946 - 1.808874697
494 C23 Ryd(4d) 0.000079662 - 3.335958223
495 H24 Val(1S) 0.767514968 - 0.063291238
496 H24 Ryd(2S) 0.001050603 - 1.324761606
497 H24 Ryd(3S) 0.000175758 - 1.771202242
498 H24 Ryd(2p) 0.000092243 - 2.608451391
499 H24 Ryd(2p) 0.000416295 - 2.930904513
500 H24 Ryd(2p) 0.000170343 - 1.970794120
501 H25 Val(1S) 0.790454221 - 0.042590005
502 H25 Ryd(2S) 0.000530886 - 1.095169692
503 H25 Ryd(3S) 0.000150163 - 1.974917598
504 H25 Ryd(2p) 0.000281657 - 2.781194800
505 H25 Ryd(2p) 0.000165925 - 2.650920116
506 H25 Ryd(2p) 0.000204490 - 1.934434768
507 H26 Val(1S) 0.792050795 - 0.039065261
508 H26 Ryd(2S) 0.000448386 - 1.036411413
509 H26 Ryd(3S) 0.000147085 - 2.003978509
510 H26 Ryd(2p) 0.000343212 - 2.810811378
511 H26 Ryd(2p) 0.000119462 - 2.604318812
512 H26 Ryd(2p) 0.000196683 - 1.922838627
513 H27 Val(1S) 0.791397101 - 0.038504730
514 H27 Ryd(2S) 0.000539648 - 1.098169623
515 H27 Ryd(3S) 0.000145927 - 1.983470986
516 H27 Ryd(2p) 0.000053611 - 2.554775365
517 H27 Ryd(2p) 0.000399608 - 2.879668570
518 H27 Ryd(2p) 0.000204704 - 1.927583443
519 H28 Val(1S) 0.794675282 - 0.035287610
520 H28 Ryd(2S) 0.000677502 - 1.250137812
521 H28 Ryd(3S) 0.000143240 - 1.863124989
522 H28 Ryd(2p) 0.000284200 - 2.809055038
523 H28 Ryd(2p) 0.000191590 - 2.696851585
524 H28 Ryd(2p) 0.000201685 - 1.971862008
525 H29 Val(1S) 0.785467291 - 0.035161428
526 H29 Ryd(2S) 0.000818346 - 1.240427368
527 H29 Ryd(3S) 0.000166076 - 1.802807399
528 H29 Ryd(2p) 0.000126453 - 2.640712140
529 H29 Ryd(2p) 0.000405380 - 2.936374871
530 H29 Ryd(2p) 0.000240292 - 2.022772136
531 - **********

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(35.55%)p1.81(64.32%)d0.00(0.14%) 0.997493804 - -0.076870955
2 BD(1)C2(C1) 2s(39.85%)p1.51(60.10%)d0.00(0.05%) 1.007110610 - -0.090634369
3 BD(2)C1(C2) 1s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.186366175 - -0.133270587
4 BD(2)C2(C1) 2s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.844894514 - -0.126601328
5 BD(1)C1(C16) 1s(33.84%)p1.95(66.02%)d0.00(0.13%) 1.024770641 - -0.098954673
6 BD(1)C16(C1) 16s(36.70%)p1.72(63.26%)d0.00(0.04%) 0.995748281 - -0.098778156
7 BD(1)C1(H29) 1s(30.47%)p2.28(69.48%)d0.00(0.04%) 1.199099243 - -0.139538975
8 BD(1)H29(C1) 29s(99.96%)p0.00(0.04%) 0.784945623 - 0.038758272
9 BD(1)C2(C3) 2s(34.86%)p1.87(65.10%)d0.00(0.04%) 0.995464947 - -0.108896214
10 BD(1)C3(C2) 3s(31.02%)p2.22(68.91%)d0.00(0.07%) 1.015958355 - -0.118814925
11 BD(1)C2(O14) 2s(25.14%)p2.97(74.74%)d0.00(0.12%) 0.676185543 - -0.059420483
12 BD(1)O14(C2) 14s(34.66%)p1.88(65.02%)d0.01(0.32%) 1.335992663 - -0.499946667
13 BD(1)C3(C4) 3s(34.24%)p1.92(65.69%)d0.00(0.07%) 1.028549348 - -0.079325435
14 BD(1)C4(C3) 4s(34.91%)p1.86(64.98%)d0.00(0.11%) 0.968425459 - -0.062056970
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.032575630 - -0.121914343
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.957658987 - -0.116865427
17 BD(1)C3(C8) 3s(34.64%)p1.89(65.30%)d0.00(0.07%) 1.024175804 - -0.097720166
18 BD(1)C8(C3) 8s(35.41%)p1.82(64.43%)d0.00(0.16%) 0.969086194 - -0.069636798
19 BD(1)C4(C5) 4s(36.06%)p1.77(63.84%)d0.00(0.10%) 1.000445693 - -0.072958269
20 BD(1)C5(C4) 5s(35.77%)p1.79(64.12%)d0.00(0.11%) 0.992964580 - -0.069652392
21 BD(1)C4(H13) 4s(28.90%)p2.46(71.06%)d0.00(0.04%) 1.220822631 - -0.141149139
22 BD(1)H13(C4) 13s(99.96%)p0.00(0.04%) 0.770720926 - 0.058936175
23 BD(1)C5(C6) 5s(35.68%)p1.80(64.20%)d0.00(0.11%) 0.998376390 - -0.073999295
24 BD(1)C6(C5) 6s(35.74%)p1.79(64.15%)d0.00(0.11%) 0.998246828 - -0.073687264
25 BD(2)C5(C6) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.993010378 - -0.118003307
26 BD(2)C6(C5) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.976063744 - -0.122616380
27 BD(1)C5(H12) 5s(28.42%)p2.52(71.53%)d0.00(0.04%) 1.202940144 - -0.141520101
28 BD(1)H12(C5) 12s(99.96%)p0.00(0.04%) 0.789973879 - 0.042029302
29 BD(1)C6(C7) 6s(35.62%)p1.80(64.27%)d0.00(0.11%) 0.995575812 - -0.074970039
30 BD(1)C7(C6) 7s(35.71%)p1.80(64.18%)d0.00(0.11%) 0.999832145 - -0.077761043
31 BD(1)C6(H11) 6s(28.52%)p2.51(71.44%)d0.00(0.05%) 1.201864937 - -0.143001808
32 BD(1)H11(C6) 11s(99.96%)p0.00(0.04%) 0.791729123 - 0.039247473
33 BD(1)C7(C8) 7s(35.88%)p1.78(64.01%)d0.00(0.10%) 0.995657926 - -0.075121735
34 BD(1)C8(C7) 8s(35.86%)p1.78(63.94%)d0.01(0.21%) 0.997304063 - -0.077053357
35 BD(2)C7(C8) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.999137721 - -0.123236356
36 BD(2)C8(C7) 8s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.977592463 - -0.124425036
37 BD(1)C7(H10) 7s(28.33%)p2.53(71.63%)d0.00(0.04%) 1.202953025 - -0.145132562
38 BD(1)H10(C7) 10s(99.96%)p0.00(0.04%) 0.790787123 - 0.038930428
39 BD(1)C8(H9) 8s(28.33%)p2.53(71.62%)d0.00(0.06%) 1.199082797 - -0.143588217
40 BD(1)H9(C8) 9s(99.96%)p0.00(0.04%) 0.793737971 - 0.038151747
41 BD(1)O14(H15) 14s(24.52%)p3.06(75.08%)d0.02(0.40%) 1.591335604 - -0.485202366
42 BD(1)H15(O14) 15s(99.91%)p0.00(0.09%) 0.487049929 - 0.123713761
43 BD(1)C16(O17) 16s(28.52%)p2.50(71.36%)d0.00(0.11%) 0.699020263 - -0.015364460
44 BD(1)O17(C16) 17s(39.72%)p1.51(59.90%)d0.01(0.38%) 1.306834162 - -0.484869574
45 BD(2)C16(O17) 16s(0.03%)p99.99(99.85%)d4.71(0.13%) 0.778778470 - -0.115895434
46 BD(2)O17(C16) 17s(0.03%)p99.99(99.68%)d9.41(0.29%) 1.529377737 - -0.266552144
47 BD(1)C16(C18) 16s(34.62%)p1.89(65.34%)d0.00(0.04%) 0.992611688 - -0.104658453
48 BD(1)C18(C16) 18s(30.81%)p2.24(69.12%)d0.00(0.07%) 1.039334093 - -0.118699963
49 BD(1)C18(C19) 18s(34.91%)p1.86(65.03%)d0.00(0.06%) 1.017588127 - -0.083137713
50 BD(1)C19(C18) 19s(35.55%)p1.81(64.35%)d0.00(0.10%) 0.980724853 - -0.064367735
51 BD(2)C18(C19) 18s(0.00%)p1.00(99.98%)d0.00(0.01%) 1.028449319 - -0.116151497
52 BD(2)C19(C18) 19s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.977350434 - -0.121878810
53 BD(1)C18(C23) 18s(34.19%)p1.92(65.74%)d0.00(0.06%) 1.022074060 - -0.082576504
54 BD(1)C23(C18) 23s(34.92%)p1.86(64.97%)d0.00(0.11%) 0.972113283 - -0.057177372
55 BD(1)C19(C20) 19s(36.07%)p1.77(63.83%)d0.00(0.10%) 1.003172418 - -0.074473500
56 BD(1)C20(C19) 20s(35.72%)p1.80(64.16%)d0.00(0.12%) 0.990752215 - -0.068739224
57 BD(1)C19(H28) 19s(28.24%)p2.54(71.71%)d0.00(0.04%) 1.197634258 - -0.141169756
58 BD(1)H28(C19) 28s(99.96%)p0.00(0.04%) 0.795083991 - 0.037578310
59 BD(1)C20(C21) 20s(35.73%)p1.80(64.16%)d0.00(0.11%) 0.999693400 - -0.074334849
60 BD(1)C21(C20) 21s(35.71%)p1.80(64.18%)d0.00(0.11%) 0.995691772 - -0.071742451
61 BD(2)C20(C21) 20s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.002435385 - -0.120714074
62 BD(2)C21(C20) 21s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.973582771 - -0.119860948
63 BD(1)C20(H27) 20s(28.42%)p2.52(71.53%)d0.00(0.04%) 1.198484683 - -0.140508113
64 BD(1)H27(C20) 27s(99.96%)p0.00(0.04%) 0.791753042 - 0.040573628
65 BD(1)C21(C22) 21s(35.73%)p1.80(64.15%)d0.00(0.11%) 0.998562763 - -0.072562434
66 BD(1)C22(C21) 22s(35.58%)p1.81(64.31%)d0.00(0.11%) 0.997456738 - -0.072164989
67 BD(1)C21(H26) 21s(28.43%)p2.52(71.52%)d0.00(0.05%) 1.201238594 - -0.140368397
68 BD(1)H26(C21) 26s(99.96%)p0.00(0.04%) 0.792416316 - 0.041075501
69 BD(1)C22(C23) 22s(35.85%)p1.79(64.04%)d0.00(0.11%) 0.994690492 - -0.065998049
70 BD(1)C23(C22) 23s(36.06%)p1.77(63.84%)d0.00(0.10%) 0.999555020 - -0.066904813
71 BD(2)C22(C23) 22s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.995965756 - -0.117485624
72 BD(2)C23(C22) 23s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.945618825 - -0.112146813
73 BD(1)C22(H25) 22s(28.45%)p2.51(71.51%)d0.00(0.04%) 1.202729418 - -0.138337991
74 BD(1)H25(C22) 25s(99.96%)p0.00(0.04%) 0.790792212 - 0.044701276
75 BD(1)C23(H24) 23s(28.91%)p2.46(71.05%)d0.00(0.04%) 1.225097898 - -0.136422377
76 BD(1)H24(C23) 24s(99.96%)p0.00(0.04%) 0.767880513 - 0.066047075
77 CR(1)C1 s(100.00%)p0.00(0.00%) 1.998948692 - -10.028769266
78 CR(1)C2 s(100.00%)p0.00(0.00%) 1.998905937 - -10.133624721
79 CR(1)C3 s(100.00%) 1.999063237 - -10.052418549
80 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999075138 - -10.039418475
81 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999151647 - -10.041168299
82 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999154156 - -10.044570313
83 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999171643 - -10.042495783
84 CR(1)C8 s(100.00%)p0.00(0.00%) 1.998913213 - -10.047074366
85 CR(1)O14 s(100.00%)p0.00(0.00%) 1.999733976 - -18.923514652
86 CR(1)C16 s(100.00%) 1.999117905 - -10.132441603
87 CR(1)O17 s(100.00%)p0.00(0.00%) 1.999742038 - -18.870530807
88 CR(1)C18 s(100.00%) 1.998945421 - -10.046335793
89 CR(1)C19 s(100.00%)p0.00(0.00%) 1.999019977 - -10.042074190
90 CR(1)C20 s(100.00%)p0.00(0.00%) 1.999153133 - -10.039871069
91 CR(1)C21 s(100.00%)p0.00(0.00%) 1.999149654 - -10.042284140
92 CR(1)C22 s(100.00%)p0.00(0.00%) 1.999148877 - -10.037916841
93 CR(1)C23 s(100.00%)p0.00(0.00%) 1.999084109 - -10.033974226
94 LP(1)O14 s(40.76%)p1.45(59.10%)d0.00(0.14%) 1.972864024 - -0.592253885
95 LP(2)O14 s(0.00%)p1.00(99.78%)d0.00(0.22%) 1.761210303 - -0.321194724
96 LP(1)O17 s(53.49%)p0.87(46.41%)d0.00(0.10%) 1.969035604 - -0.655976953
97 LP(2)O17 s(6.73%)p13.82(93.05%)d0.03(0.21%) 1.848095778 - -0.330237328
98 RY*(1)C1 s(1.38%)p63.27(87.34%)d8.17(11.28%) 0.009148567 - 1.477061397
99 RY*(2)C1 s(1.19%)p82.49(97.97%)d0.71(0.84%) 0.001303218 - 1.318438369
100 RY*(3)C1 s(1.08%)p69.38(74.88%)d22.27(24.04%) 0.009168987 - 0.555975627
101 RY*(4)C1 s(69.92%)p0.17(11.95%)d0.26(18.12%) 0.000581076 - 1.269512407
102 RY*(5)C1 s(4.38%)p7.93(34.78%)d13.87(60.83%) 0.006185373 - 2.658193589
103 RY*(6)C1 s(15.73%)p0.75(11.87%)d4.60(72.39%) 0.000798103 - 2.405143035
104 RY*(7)C1 s(1.33%)p32.44(43.08%)d41.86(55.59%) -0.001369613 - 1.335819611
105 RY*(8)C1 s(7.48%)p3.56(26.67%)d8.80(65.85%) -0.002116156 - 1.456010252
106 RY*(9)C1 s(0.39%)p38.50(14.99%)d99.99(84.62%) -0.004885738 - 1.298096785
107 RY*(10)C1 s(0.05%)p99.99(14.19%)d99.99(85.77%) 0.000390732 - 3.094073597
108 RY*(11)C1 s(1.36%)p35.72(48.45%)d37.01(50.20%) 0.000172648 - 2.308011649
109 RY*(12)C1 s(4.68%)p4.72(22.12%)d15.63(73.20%) 0.000733946 - 3.148080608
110 RY*(13)C1 s(2.29%)p36.65(83.83%)d6.07(13.89%) 0.000158652 - 2.209423140
111 RY*(14)C1 s(4.22%)p12.58(53.02%)d10.14(42.76%) -0.000263573 - 1.162504249
112 RY*(15)C1 s(1.88%)p6.74(12.70%)d45.36(85.42%) -0.000472916 - 3.593093038
113 RY*(16)C1 s(60.81%)p0.18(10.97%)d0.46(28.22%) 0.004119798 - 3.013195413
114 RY*(17)C1 s(3.70%)p20.90(77.36%)d5.12(18.94%) 0.000291725 - 1.501462926
115 RY*(18)C1 s(0.68%)p2.17(1.48%)d99.99(97.85%) 0.001084913 - 3.341909151
116 RY*(19)C1 s(0.59%)p99.99(94.80%)d7.83(4.61%) -0.005627623 - 2.886344477
117 RY*(20)C1 s(94.31%)p0.03(2.44%)d0.03(3.25%) 0.004702602 - 18.457928024
118 RY*(21)C1 s(11.20%)p6.53(73.14%)d1.40(15.67%) 0.001427191 - 2.954750154
119 RY*(22)C1 s(11.49%)p0.19(2.17%)d7.51(86.33%) -0.003265662 - 3.537295398
120 RY*(1)C2 s(2.11%)p45.65(96.15%)d0.83(1.75%) 0.010871927 - 1.171058440
121 RY*(2)C2 s(1.05%)p84.30(88.23%)d10.25(10.72%) 0.003570325 - 1.599987258
122 RY*(3)C2 s(1.42%)p18.58(26.38%)d50.83(72.20%) 0.002226450 - 2.118982790
123 RY*(4)C2 s(2.41%)p7.86(18.93%)d32.66(78.66%) 0.003550489 - 2.191518969
124 RY*(5)C2 s(16.14%)p1.90(30.75%)d3.29(53.11%) 0.014780192 - 1.561723256
125 RY*(6)C2 s(19.25%)p1.21(23.20%)d2.99(57.55%) -0.010299638 - 2.141696526
126 RY*(7)C2 s(16.91%)p1.24(20.98%)d3.67(62.11%) 0.001191772 - 2.425994847
127 RY*(8)C2 s(34.87%)p0.41(14.23%)d1.46(50.90%) 0.003347837 - 2.882761569
128 RY*(9)C2 s(6.89%)p5.74(39.51%)d7.79(53.61%) 0.000207392 - 2.576388000
129 RY*(10)C2 s(2.40%)p7.62(18.29%)d33.05(79.31%) 0.002271939 - 2.088609226
130 RY*(11)C2 s(2.02%)p25.57(51.63%)d22.96(46.35%) 0.000417508 - 1.768472542
131 RY*(12)C2 s(7.30%)p5.23(38.14%)d7.47(54.56%) -0.001761361 - 1.421041398
132 RY*(13)C2 s(25.70%)p2.07(53.22%)d0.82(21.08%) -0.002469025 - 4.188138188
133 RY*(14)C2 s(0.83%)p60.54(49.99%)d59.57(49.19%) 0.000217297 - 2.631336918
134 RY*(15)C2 s(9.67%)p4.19(40.52%)d5.15(49.80%) 0.001630787 - 3.194813763
135 RY*(16)C2 s(15.07%)p3.63(54.64%)d2.01(30.29%) -0.003137796 - 5.145676750
136 RY*(17)C2 s(16.56%)p2.20(36.41%)d2.84(47.03%) 0.000010535 - 3.757013982
137 RY*(18)C2 s(0.57%)p62.60(35.77%)d99.99(63.66%) 0.000130317 - 2.051480151
138 RY*(19)C2 s(42.63%)p1.15(49.06%)d0.19(8.31%) -0.036312588 - 4.320862472
139 RY*(20)C2 s(75.35%)p0.25(18.67%)d0.08(5.98%) -0.037507468 - 8.267922040
140 RY*(21)C2 s(0.54%)p4.15(2.23%)d99.99(97.24%) 0.001447087 - 3.546907336
141 RY*(22)C2 s(0.48%)p99.99(93.19%)d13.06(6.32%) 0.000041299 - 2.823427310
142 RY*(1)C3 s(5.12%)p17.33(88.77%)d1.19(6.11%) 0.007958896 - 1.249905214
143 RY*(2)C3 s(0.50%)p99.99(92.39%)d14.18(7.11%) 0.004450052 - 1.271145991
144 RY*(3)C3 s(28.65%)p0.45(12.87%)d2.04(58.47%) -0.001138420 - 1.688726720
145 RY*(4)C3 s(0.14%)p99.99(79.03%)d99.99(20.83%) 0.000831200 - 0.866916442
146 RY*(5)C3 s(3.42%)p3.26(11.15%)d25.00(85.43%) 0.000712215 - 2.737080992
147 RY*(6)C3 s(4.69%)p3.03(14.21%)d17.29(81.10%) 0.001246643 - 1.922023083
148 RY*(7)C3 s(21.28%)p0.28(6.03%)d3.42(72.70%) 0.000330682 - 2.497023830
149 RY*(8)C3 s(29.15%)p0.36(10.60%)d2.07(60.24%) 0.000363510 - 2.224627647
150 RY*(9)C3 s(13.89%)p2.44(33.85%)d3.76(52.26%) 0.000303030 - 2.367306091
151 RY*(10)C3 s(0.52%)p99.99(62.65%)d70.34(36.83%) 0.003584772 - 1.729577734
152 RY*(11)C3 s(1.99%)p20.41(40.56%)d28.91(57.45%) 0.000804498 - 2.396653937
153 RY*(12)C3 s(0.93%)p39.51(36.80%)d66.85(62.27%) 0.000802281 - 2.890664969
154 RY*(13)C3 s(17.29%)p2.02(34.86%)d2.77(47.84%) -0.006263379 - 3.368214082
155 RY*(14)C3 s(11.39%)p3.64(41.50%)d4.14(47.11%) -0.000526967 - 3.368471990
156 RY*(15)C3 s(3.18%)p28.87(91.70%)d1.61(5.12%) 0.002247616 - 1.445607813
157 RY*(16)C3 s(3.53%)p5.48(19.37%)d21.81(77.10%) 0.000848016 - 3.253299698
158 RY*(17)C3 s(0.14%)p99.99(98.88%)d6.79(0.97%) -0.001060035 - 2.841432897
159 RY*(18)C3 s(89.15%)p0.06(5.31%)d0.06(5.53%) 0.000759036 - 18.174794031
160 RY*(19)C3 s(63.31%)p0.42(26.59%)d0.16(10.11%) -0.007727066 - 1.970839166
161 RY*(20)C3 s(0.43%)p99.99(77.91%)d49.99(21.65%) 0.000690506 - 0.658349840
162 RY*(21)C3 s(0.81%)p14.92(12.13%)d99.99(87.06%) 0.000198508 - 2.685994489
163 RY*(22)C3 s(0.57%)p5.19(2.96%)d99.99(96.48%) -0.000001197 - 3.567328071
164 RY*(1)C4 s(0.25%)p99.99(91.93%)d31.54(7.82%) 0.006112049 - 1.310801024
165 RY*(2)C4 s(0.42%)p99.99(95.19%)d10.46(4.39%) 0.002572653 - 1.105302662
166 RY*(3)C4 s(1.20%)p72.94(87.60%)d9.33(11.20%) 0.010553568 - 0.496703884
167 RY*(4)C4 s(52.80%)p0.13(7.08%)d0.76(40.12%) 0.000876093 - 1.883374819
168 RY*(5)C4 s(3.35%)p15.74(52.80%)d13.07(43.84%) 0.000732444 - 1.860125352
169 RY*(6)C4 s(1.45%)p2.65(3.86%)d65.10(94.69%) 0.000399067 - 2.684929638
170 RY*(7)C4 s(8.67%)p4.65(40.31%)d5.89(51.03%) 0.000530427 - 1.794134311
171 RY*(8)C4 s(21.32%)p0.46(9.79%)d3.23(68.89%) -0.001254386 - 1.555784210
172 RY*(9)C4 s(5.31%)p7.58(40.24%)d10.25(54.45%) 0.000281911 - 0.896429357
173 RY*(10)C4 s(31.22%)p1.46(45.66%)d0.74(23.12%) 0.000070687 - 2.494895691
174 RY*(11)C4 s(9.75%)p4.88(47.52%)d4.38(42.73%) -0.006294435 - 2.033521921
175 RY*(12)C4 s(37.83%)p0.77(29.29%)d0.87(32.88%) 0.013191994 - 1.587775918
176 RY*(13)C4 s(10.79%)p2.61(28.18%)d5.66(61.03%) 0.000118770 - 4.195203922
177 RY*(14)C4 s(1.24%)p36.70(45.68%)d42.64(53.08%) -0.000145810 - 1.368256365
178 RY*(15)C4 s(12.00%)p5.35(64.21%)d1.98(23.79%) 0.000147783 - 3.017225012
179 RY*(16)C4 s(7.18%)p4.79(34.36%)d8.15(58.47%) 0.001956227 - 2.944056520
180 RY*(17)C4 s(88.11%)p0.09(8.08%)d0.04(3.81%) 0.000212353 - 18.872035423
181 RY*(18)C4 s(0.12%)p36.75(4.43%)d99.99(95.45%) 0.001225349 - 3.257196826
182 RY*(19)C4 s(0.44%)p99.99(96.62%)d6.71(2.95%) 0.000216930 - 2.919630333
183 RY*(20)C4 s(1.24%)p9.03(11.21%)d70.50(87.55%) 0.001119297 - 1.633037806
184 RY*(21)C4 s(3.74%)p13.55(50.74%)d12.15(45.51%) -0.003121907 - 1.722558937
185 RY*(22)C4 s(1.68%)p3.20(5.38%)d55.30(92.94%) -0.000708506 - 3.338593452
186 RY*(1)C5 s(0.28%)p99.99(89.89%)d35.78(9.84%) 0.006391529 - 1.246008419
187 RY*(2)C5 s(0.04%)p99.99(99.68%)d8.16(0.29%) 0.002110192 - 1.346242524
188 RY*(3)C5 s(52.27%)p0.07(3.76%)d0.84(43.97%) 0.000966931 - 1.730468088
189 RY*(4)C5 s(0.37%)p99.99(77.11%)d60.57(22.52%) 0.000838854 - 0.523249924
190 RY*(5)C5 s(0.03%)p99.99(48.75%)d99.99(51.21%) 0.000571180 - 1.634062049
191 RY*(6)C5 s(0.07%)p39.91(2.82%)d99.99(97.11%) 0.000344684 - 2.841367307
192 RY*(7)C5 s(57.60%)p0.11(6.12%)d0.63(36.27%) 0.000197267 - 2.095716963
193 RY*(8)C5 s(32.15%)p0.83(26.60%)d1.28(41.24%) -0.001828449 - 2.043583968
194 RY*(9)C5 s(0.56%)p86.76(48.47%)d91.22(50.97%) 0.000314799 - 3.291303793
195 RY*(10)C5 s(4.38%)p8.73(38.26%)d13.09(57.36%) 0.000677461 - 1.611669094
196 RY*(11)C5 s(12.84%)p1.83(23.50%)d4.96(63.66%) -0.001403058 - 1.899819507
197 RY*(12)C5 s(10.97%)p5.37(58.95%)d2.74(30.08%) -0.000029614 - 1.782223295
198 RY*(13)C5 s(0.93%)p48.40(44.88%)d58.45(54.20%) 0.001941695 - 1.935907298
199 RY*(14)C5 s(22.37%)p0.24(5.40%)d3.23(72.23%) -0.000368107 - 2.747158392
200 RY*(15)C5 s(0.11%)p99.99(11.42%)d99.99(88.47%) 0.000836660 - 2.141386865
201 RY*(16)C5 s(8.03%)p8.83(70.86%)d2.63(21.11%) 0.015486967 - 2.756139694
202 RY*(17)C5 s(0.18%)p99.99(82.79%)d92.21(17.03%) 0.000099831 - 0.611059112
203 RY*(18)C5 s(1.38%)p3.65(5.03%)d67.92(93.59%) -0.000015545 - 2.203652742
204 RY*(19)C5 s(4.86%)p9.90(48.17%)d9.65(46.96%) 0.000084187 - 2.190242525
205 RY*(20)C5 s(0.06%)p99.99(93.28%)d99.99(6.66%) 0.000034095 - 2.782396215
206 RY*(21)C5 s(89.73%)p0.08(6.97%)d0.04(3.29%) 0.000045691 - 19.170600493
207 RY*(22)C5 s(0.91%)p8.24(7.46%)d99.99(91.63%) 0.000179743 - 3.383435003
208 RY*(1)C6 s(0.58%)p99.99(88.91%)d18.20(10.51%) 0.006220954 - 1.261466125
209 RY*(2)C6 s(0.46%)p99.99(98.84%)d1.52(0.70%) 0.003189781 - 1.388116716
210 RY*(3)C6 s(0.03%)p99.99(79.04%)d99.99(20.93%) 0.000861910 - 0.449324831
211 RY*(4)C6 s(16.34%)p2.01(32.86%)d3.11(50.81%) 0.001137815 - 1.432142073
212 RY*(5)C6 s(24.31%)p0.90(21.91%)d2.21(53.78%) 0.006651586 - 1.838764715
213 RY*(6)C6 s(0.05%)p5.02(0.23%)d99.99(99.73%) 0.000341445 - 2.992564900
214 RY*(7)C6 s(56.86%)p0.41(23.36%)d0.35(19.77%) 0.000298409 - 2.854448328
215 RY*(8)C6 s(38.89%)p0.06(2.32%)d1.51(58.80%) 0.000217146 - 1.789016216
216 RY*(9)C6 s(4.79%)p12.74(60.98%)d7.15(34.24%) 0.001875896 - 2.715275543
217 RY*(10)C6 s(23.47%)p2.00(46.93%)d1.26(29.59%) 0.001582340 - 1.266617987
218 RY*(11)C6 s(18.67%)p3.19(59.64%)d1.16(21.68%) -0.014976438 - 2.661110337
219 RY*(12)C6 s(1.18%)p25.40(29.96%)d58.38(68.86%) 0.031333808 - 2.783017584
220 RY*(13)C6 s(92.26%)p0.07(6.51%)d0.01(1.23%) -0.003821126 - 19.551419763
221 RY*(14)C6 s(7.71%)p5.92(45.64%)d6.05(46.66%) 0.004326210 - 2.216741524
222 RY*(15)C6 s(0.02%)p99.99(17.23%)d99.99(82.74%) 0.000044125 - 1.141614361
223 RY*(16)C6 s(0.66%)p6.15(4.08%)d99.99(95.26%) -0.000138867 - 3.090856168
224 RY*(17)C6 s(0.07%)p99.99(98.81%)d16.83(1.13%) -0.000116094 - 0.371323561
225 RY*(18)C6 s(0.07%)p36.42(2.66%)d99.99(97.27%) -0.000045140 - 1.510730059
226 RY*(19)C6 s(8.54%)p2.29(19.57%)d8.42(71.90%) 0.007264997 - 2.873436487
227 RY*(20)C6 s(0.04%)p99.99(99.00%)d27.46(0.97%) -0.000280390 - 2.764515390
228 RY*(21)C6 s(4.61%)p11.97(55.14%)d8.74(40.26%) -0.000016380 - 1.484092471
229 RY*(22)C6 s(0.54%)p12.25(6.57%)d99.99(92.89%) 0.000310011 - 3.335420309
230 RY*(1)C7 s(0.82%)p99.99(90.67%)d10.37(8.51%) 0.006381957 - 1.202509537
231 RY*(2)C7 s(0.81%)p99.99(98.97%)d0.28(0.23%) 0.002200172 - 1.277786534
232 RY*(3)C7 s(0.07%)p99.99(79.00%)d99.99(20.93%) 0.000681825 - 0.446225830
233 RY*(4)C7 s(54.43%)p0.13(6.95%)d0.71(38.62%) 0.003315758 - 1.526557781
234 RY*(5)C7 s(5.50%)p6.86(37.75%)d10.31(56.75%) 0.001050270 - 1.749060640
235 RY*(6)C7 s(0.15%)p7.70(1.12%)d99.99(98.73%) 0.002206391 - 2.910560380
236 RY*(7)C7 s(12.17%)p0.63(7.61%)d6.59(80.22%) -0.019763610 - 2.464714268
237 RY*(8)C7 s(21.62%)p1.24(26.72%)d2.39(51.66%) -0.005723283 - 1.813885740
238 RY*(9)C7 s(8.26%)p5.80(47.89%)d5.31(43.85%) 0.002517029 - 2.786437623
239 RY*(10)C7 s(2.92%)p17.41(50.92%)d15.78(46.15%) -0.005101650 - 2.586083261
240 RY*(11)C7 s(14.20%)p1.29(18.34%)d4.75(67.46%) 0.001375957 - 3.375705333
241 RY*(12)C7 s(27.59%)p1.61(44.32%)d1.02(28.09%) -0.041007960 - 1.794108663
242 RY*(13)C7 s(6.84%)p3.42(23.39%)d10.20(69.77%) -0.006102133 - 3.658639250
243 RY*(14)C7 s(7.38%)p6.21(45.84%)d6.34(46.78%) -0.053881115 - 2.118768150
244 RY*(15)C7 s(49.40%)p0.88(43.66%)d0.14(6.94%) 0.005956628 - 0.854549211
245 RY*(16)C7 s(8.84%)p7.96(70.36%)d2.35(20.79%) 0.033138687 - 3.457724763
246 RY*(17)C7 s(0.59%)p42.08(24.93%)d99.99(74.47%) -0.000005880 - 1.472236718
247 RY*(18)C7 s(0.34%)p10.30(3.46%)d99.99(96.21%) 0.000109569 - 3.145527773
248 RY*(19)C7 s(75.95%)p0.07(5.10%)d0.25(18.96%) -0.010653207 - 16.613459835
249 RY*(20)C7 s(1.48%)p52.18(77.17%)d14.43(21.35%) -0.027014518 - 0.833923288
250 RY*(21)C7 s(0.55%)p99.99(93.29%)d11.18(6.16%) 0.000605303 - 2.723042724
251 RY*(22)C7 s(0.17%)p16.44(2.75%)d99.99(97.08%) 0.000251057 - 3.283515059
252 RY*(1)C8 s(1.54%)p56.39(87.12%)d7.34(11.34%) -0.001693934 - 1.228522700
253 RY*(2)C8 s(0.28%)p99.99(98.30%)d5.03(1.42%) 0.004086238 - 1.374092112
254 RY*(3)C8 s(0.02%)p99.99(75.72%)d99.99(24.25%) 0.009949675 - 0.507890552
255 RY*(4)C8 s(5.54%)p5.41(29.94%)d11.65(64.53%) -0.001185554 - 1.965831111
256 RY*(5)C8 s(0.04%)p60.46(2.18%)d99.99(97.79%) -0.000715731 - 2.722082427
257 RY*(6)C8 s(4.94%)p3.01(14.88%)d16.22(80.18%) -0.016213063 - 1.776237161
258 RY*(7)C8 s(0.95%)p36.27(34.54%)d67.75(64.51%) 0.010842692 - 2.050750333
259 RY*(8)C8 s(67.71%)p0.28(19.09%)d0.20(13.21%) -0.001364782 - 0.938458914
260 RY*(9)C8 s(2.74%)p17.82(48.77%)d17.72(48.50%) 0.091996165 - 2.097573550
261 RY*(10)C8 s(8.93%)p6.70(59.81%)d3.50(31.25%) -0.171059061 - 1.213397715
262 RY*(11)C8 s(12.89%)p5.44(70.10%)d1.32(17.02%) 0.003578617 - 3.748452112
263 RY*(12)C8 s(6.48%)p8.88(57.49%)d5.56(36.03%) -0.000515976 - 3.627150784
264 RY*(13)C8 s(0.06%)p99.99(11.70%)d99.99(88.24%) -0.002027012 - 3.228924028
265 RY*(14)C8 s(10.89%)p3.95(42.97%)d4.24(46.14%) -0.001096887 - 4.162957703
266 RY*(15)C8 s(1.10%)p38.26(42.20%)d51.39(56.69%) -0.012954642 - 1.499234403
267 RY*(16)C8 s(0.36%)p99.99(96.97%)d7.39(2.67%) 0.000634877 - 2.905194310
268 RY*(17)C8 s(72.39%)p0.33(24.14%)d0.05(3.47%) -0.004222732 - 16.343972545
269 RY*(18)C8 s(2.76%)p20.27(55.87%)d15.02(41.38%) -0.002798858 - 2.438025611
270 RY*(19)C8 s(0.04%)p99.99(10.69%)d99.99(89.27%) 0.000889804 - 2.135652535
271 RY*(20)C8 s(0.23%)p60.26(14.16%)d99.99(85.61%) -0.000356832 - 2.637503096
272 RY*(21)C8 s(0.52%)p6.60(3.42%)d99.99(96.06%) -0.000968061 - 3.444453836
273 RY*(1)H9 s(99.02%)p0.01(0.98%) 0.000933954 - 1.406022535
274 RY*(2)H9 s(6.95%)p13.39(93.05%) 0.000112217 - 1.922250896
275 RY*(3)H9 s(90.91%)p0.10(9.09%) 0.003278865 - 1.927208554
276 RY*(4)H9 s(1.53%)p64.50(98.47%) -0.000287552 - 2.677222806
277 RY*(5)H9 s(1.64%)p60.11(98.36%) -0.000695972 - 2.705413407
278 RY*(1)H10 s(98.18%)p0.02(1.82%) -0.002367308 - 1.096800578
279 RY*(2)H10 s(0.38%)p99.99(99.62%) 0.000204100 - 1.909061207
280 RY*(3)H10 s(96.43%)p0.04(3.57%) 0.000138111 - 2.092719667
281 RY*(4)H10 s(0.27%)p99.99(99.73%) 0.000056800 - 2.569924262
282 RY*(5)H10 s(4.78%)p19.90(95.22%) -0.000546480 - 2.696612752
283 RY*(1)H11 s(98.11%)p0.02(1.89%) 0.002734566 - 1.155134845
284 RY*(2)H11 s(0.01%)p1.00(99.99%) 0.000203334 - 1.906469446
285 RY*(3)H11 s(93.95%)p0.06(6.05%) 0.000059045 - 2.143815457
286 RY*(4)H11 s(1.71%)p57.40(98.29%) -0.000930988 - 2.555434801
287 RY*(5)H11 s(6.26%)p14.98(93.74%) -0.001076097 - 2.627201129
288 RY*(1)H12 s(98.80%)p0.01(1.20%) 0.000567288 - 1.147153414
289 RY*(2)H12 s(0.02%)p99.99(99.98%) 0.000196653 - 1.910085787
290 RY*(3)H12 s(92.71%)p0.08(7.29%) -0.000067629 - 2.131944092
291 RY*(4)H12 s(3.24%)p29.91(96.76%) -0.000199432 - 2.577216627
292 RY*(5)H12 s(5.29%)p17.92(94.71%) 0.000128588 - 2.624861793
293 RY*(1)H13 s(97.76%)p0.02(2.24%) 0.000720688 - 1.382202748
294 RY*(2)H13 s(71.97%)p0.39(28.03%) -0.001207674 - 1.981741198
295 RY*(3)H13 s(17.25%)p4.80(82.75%) -0.002280889 - 1.984887077
296 RY*(4)H13 s(7.52%)p12.30(92.48%) -0.001765657 - 2.628233454
297 RY*(5)H13 s(5.54%)p17.04(94.46%) 0.001131001 - 2.629730097
298 RY*(1)O14 s(0.05%)p99.99(97.29%)d48.31(2.65%) 0.002761739 - 0.498923823
299 RY*(2)O14 s(0.10%)p99.99(92.55%)d72.86(7.35%) 0.001550758 - 1.054593264
300 RY*(3)O14 s(51.43%)p0.76(39.22%)d0.18(9.35%) 0.000063472 - 1.176192228
301 RY*(4)O14 s(37.06%)p1.32(49.10%)d0.37(13.84%) 0.000121285 - 1.621793216
302 RY*(5)O14 s(7.82%)p5.12(40.03%)d6.67(52.16%) 0.000642472 - 1.556287925
303 RY*(6)O14 s(1.23%)p8.42(10.38%)d71.72(88.39%) 0.000155879 - 1.816662669
304 RY*(7)O14 s(0.08%)p99.99(21.22%)d99.99(78.70%) 0.000469385 - 2.173430242
305 RY*(8)O14 s(5.42%)p12.54(68.00%)d4.90(26.58%) 0.000495267 - 1.713939158
306 RY*(9)O14 s(0.20%)p99.99(85.19%)d72.05(14.61%) 0.000219157 - 1.655065114
307 RY*(10)O14 s(6.79%)p11.87(80.61%)d1.85(12.60%) 0.000043134 - 5.282748457
308 RY*(11)O14 s(7.83%)p9.02(70.60%)d2.76(21.57%) 0.000179277 - 1.774690456
309 RY*(12)O14 s(2.23%)p10.49(23.39%)d33.36(74.38%) 0.000762908 - 1.980275200
310 RY*(13)O14 s(0.42%)p99.99(98.73%)d2.04(0.85%) 0.000052867 - 5.311853102
311 RY*(14)O14 s(1.27%)p7.85(9.97%)d69.88(88.76%) -0.000011417 - 5.876140522
312 RY*(15)O14 s(78.29%)p0.07(5.31%)d0.21(16.40%) 0.000000368 - 1.326158819
313 RY*(16)O14 s(0.01%)p1.00(0.27%)d99.99(99.72%) -0.000000024 - 6.647006723
314 RY*(17)O14 s(0.02%)p99.99(2.35%)d99.99(97.63%) -0.000266636 - 1.764826853
315 RY*(18)O14 s(0.01%)p1.00(4.75%)d20.03(95.24%) -0.000008727 - 6.578266715
316 RY*(19)O14 s(99.70%)p0.00(0.25%)d0.00(0.05%) 0.000010465 - 49.461883387
317 RY*(20)O14 s(0.04%)p30.75(1.18%)d99.99(98.79%) 0.000278601 - 6.997055292
318 RY*(21)O14 s(0.00%)p1.00(99.63%)d0.00(0.37%) 0.000101958 - 4.886147162
319 RY*(22)O14 s(0.06%)p16.27(0.99%)d99.99(98.95%) 0.000018220 - 6.776209774
320 RY*(1)H15 s(93.85%)p0.07(6.15%) 0.004198332 - 2.093108121
321 RY*(2)H15 s(3.55%)p27.15(96.45%) -0.000605071 - 2.843775504
322 RY*(3)H15 s(1.87%)p52.40(98.13%) 0.000030940 - 2.015994275
323 RY*(4)H15 s(35.26%)p1.84(64.74%) 0.000245775 - 2.531948559
324 RY*(5)H15 s(65.55%)p0.53(34.45%) 0.000059546 - 1.738722401
325 RY*(1)C16 s(8.56%)p10.59(90.65%)d0.09(0.78%) 0.014001074 - 1.098195828
326 RY*(2)C16 s(2.37%)p40.28(95.29%)d0.99(2.35%) 0.000491540 - 1.531287794
327 RY*(3)C16 s(0.85%)p19.80(16.80%)d97.01(82.35%) 0.002737773 - 2.276111660
328 RY*(4)C16 s(0.91%)p19.47(17.67%)d89.71(81.42%) 0.013278133 - 2.502983773
329 RY*(5)C16 s(18.59%)p0.98(18.17%)d3.40(63.25%) 0.000888845 - 2.325612418
330 RY*(6)C16 s(5.02%)p1.32(6.63%)d17.61(88.36%) -0.000763852 - 1.874399672
331 RY*(7)C16 s(0.54%)p45.95(24.60%)d99.99(74.86%) 0.001029863 - 2.678567635
332 RY*(8)C16 s(41.40%)p0.19(7.87%)d1.23(50.73%) -0.002088139 - 2.876271146
333 RY*(9)C16 s(20.77%)p0.95(19.74%)d2.86(59.49%) 0.000280973 - 1.997701851
334 RY*(10)C16 s(2.14%)p14.96(32.06%)d30.71(65.80%) 0.000244575 - 2.045731378
335 RY*(11)C16 s(3.28%)p19.98(65.50%)d9.52(31.22%) 0.001387379 - 1.518563899
336 RY*(12)C16 s(30.37%)p1.64(49.91%)d0.65(19.72%) 0.020185771 - 3.050392301
337 RY*(13)C16 s(4.94%)p12.17(60.17%)d7.06(34.89%) 0.000538215 - 1.130059817
338 RY*(14)C16 s(1.43%)p33.64(47.97%)d35.49(50.60%) 0.001610780 - 2.294533579
339 RY*(15)C16 s(5.85%)p6.90(40.37%)d9.20(53.78%) 0.000024097 - 3.405635756
340 RY*(16)C16 s(13.46%)p4.45(59.85%)d1.98(26.69%) 0.023753639 - 4.052995016
341 RY*(17)C16 s(25.81%)p1.77(45.63%)d1.11(28.56%) 0.002592541 - 4.329733486
342 RY*(18)C16 s(28.81%)p2.27(65.44%)d0.20(5.75%) 0.001220634 - 3.608494017
343 RY*(19)C16 s(0.17%)p99.99(79.73%)d99.99(20.11%) 0.000132508 - 2.872427072
344 RY*(20)C16 s(0.05%)p99.99(40.04%)d99.99(59.91%) -0.000214759 - 2.079406159
345 RY*(21)C16 s(4.92%)p0.12(0.60%)d19.19(94.48%) -0.022242816 - 3.517825946
346 RY*(22)C16 s(79.90%)p0.19(15.51%)d0.06(4.59%) -0.001764685 - 10.546952100
347 RY*(1)O17 s(0.00%)p1.00(98.44%)d0.02(1.56%) 0.002632966 - 0.474944527
348 RY*(2)O17 s(0.28%)p99.99(97.13%)d9.06(2.58%) 0.001338824 - 1.120459719
349 RY*(3)O17 s(45.66%)p1.18(53.87%)d0.01(0.47%) -0.000424331 - 1.277696889
350 RY*(4)O17 s(38.75%)p1.40(54.34%)d0.18(6.91%) 0.000547417 - 1.412618652
351 RY*(5)O17 s(11.98%)p2.39(28.59%)d4.96(59.43%) 0.000405592 - 1.808998727
352 RY*(6)O17 s(0.07%)p99.99(10.86%)d99.99(89.08%) 0.000273088 - 1.692812014
353 RY*(7)O17 s(5.18%)p3.82(19.79%)d14.49(75.03%) -0.000645353 - 2.629929380
354 RY*(8)O17 s(2.53%)p26.38(66.78%)d12.13(30.69%) 0.000255274 - 1.743059004
355 RY*(9)O17 s(1.99%)p41.80(83.01%)d7.56(15.00%) 0.000142658 - 1.764744555
356 RY*(10)O17 s(15.07%)p3.95(59.51%)d1.69(25.41%) 0.000290608 - 4.270350886
357 RY*(11)O17 s(9.40%)p3.00(28.17%)d6.64(62.43%) 0.000278300 - 2.198743932
358 RY*(12)O17 s(2.67%)p29.17(78.00%)d7.23(19.32%) -0.000020492 - 2.879334700
359 RY*(13)O17 s(65.85%)p0.12(7.60%)d0.40(26.56%) -0.000232689 - 1.385844807
360 RY*(14)O17 s(0.41%)p20.80(8.53%)d99.99(91.06%) 0.000002013 - 6.109682049
361 RY*(15)O17 s(99.56%)p0.00(0.39%)d0.00(0.05%) 0.000000175 - 49.391820058
362 RY*(16)O17 s(0.04%)p13.56(0.48%)d99.99(99.49%) 0.000001222 - 6.679666569
363 RY*(17)O17 s(0.08%)p12.34(0.96%)d99.99(98.96%) 0.000120428 - 1.816767606
364 RY*(18)O17 s(0.04%)p99.99(7.94%)d99.99(92.02%) 0.000044459 - 6.384379770
365 RY*(19)O17 s(0.18%)p99.99(94.05%)d32.11(5.77%) 0.000049513 - 5.101652095
366 RY*(20)O17 s(0.16%)p5.47(0.90%)d99.99(98.94%) -0.000001041 - 6.919746758
367 RY*(21)O17 s(0.01%)p99.99(99.71%)d19.55(0.28%) 0.000060010 - 4.965351995
368 RY*(22)O17 s(0.12%)p15.88(1.90%)d99.99(97.98%) 0.000008567 - 6.684382078
369 RY*(1)C18 s(2.11%)p43.01(90.60%)d3.46(7.29%) 0.007144858 - 1.383497866
370 RY*(2)C18 s(0.34%)p99.99(95.03%)d13.78(4.64%) 0.005432834 - 1.278752055
371 RY*(3)C18 s(34.80%)p1.01(35.20%)d0.86(30.01%) -0.000323161 - 1.253254504
372 RY*(4)C18 s(4.33%)p11.08(47.97%)d11.02(47.71%) -0.007163365 - 1.698842628
373 RY*(5)C18 s(15.10%)p1.24(18.74%)d4.38(66.16%) 0.001299559 - 1.884981581
374 RY*(6)C18 s(31.84%)p0.44(14.03%)d1.70(54.13%) 0.000735816 - 2.405547305
375 RY*(7)C18 s(0.40%)p1.76(0.70%)d99.99(98.90%) 0.000592718 - 2.854462201
376 RY*(8)C18 s(0.87%)p27.14(23.71%)d86.30(75.41%) 0.001301551 - 1.631451816
377 RY*(9)C18 s(7.59%)p6.59(49.97%)d5.60(42.44%) -0.008691722 - 1.733172669
378 RY*(10)C18 s(4.69%)p3.35(15.71%)d16.96(79.60%) -0.007552709 - 2.711185329
379 RY*(11)C18 s(12.95%)p2.24(29.03%)d4.48(58.01%) -0.009624019 - 2.415411326
380 RY*(12)C18 s(5.16%)p2.54(13.09%)d15.84(81.74%) -0.006580189 - 3.014583031
381 RY*(13)C18 s(12.73%)p6.13(78.03%)d0.73(9.24%) 0.001109855 - 2.500107263
382 RY*(14)C18 s(37.65%)p1.04(39.26%)d0.61(23.09%) 0.006622736 - 4.818023833
383 RY*(15)C18 s(10.99%)p4.29(47.13%)d3.81(41.88%) -0.007022482 - 1.702600629
384 RY*(16)C18 s(11.26%)p2.62(29.49%)d5.26(59.24%) -0.021653099 - 4.302384480
385 RY*(17)C18 s(7.10%)p10.24(72.63%)d2.86(20.27%) -0.001252041 - 1.173230200
386 RY*(18)C18 s(0.03%)p99.99(97.95%)d66.73(2.02%) 0.000029534 - 2.808268324
387 RY*(19)C18 s(91.38%)p0.05(4.42%)d0.05(4.19%) -0.000005201 - 16.934598410
388 RY*(20)C18 s(0.41%)p99.99(82.46%)d41.40(17.12%) 0.000060875 - 0.631923902
389 RY*(21)C18 s(0.91%)p12.34(11.27%)d96.11(87.81%) 0.003258157 - 2.741212546
390 RY*(22)C18 s(7.45%)p0.49(3.67%)d11.94(88.88%) 0.009717796 - 3.407409262
391 RY*(1)C19 s(0.64%)p99.99(90.97%)d13.19(8.39%) 0.007430168 - 1.320113882
392 RY*(2)C19 s(2.13%)p44.66(95.11%)d1.30(2.76%) 0.002029494 - 1.424759307
393 RY*(3)C19 s(0.01%)p99.99(80.67%)d99.99(19.31%) 0.001005063 - 0.494061294
394 RY*(4)C19 s(43.71%)p0.19(8.21%)d1.10(48.08%) 0.002371284 - 1.870866992
395 RY*(5)C19 s(12.14%)p3.28(39.80%)d3.96(48.06%) 0.024437028 - 1.871898652
396 RY*(6)C19 s(0.48%)p3.69(1.76%)d99.99(97.76%) 0.000426609 - 2.711745227
397 RY*(7)C19 s(19.38%)p1.38(26.84%)d2.78(53.78%) -0.001799498 - 1.725324859
398 RY*(8)C19 s(18.62%)p0.91(17.01%)d3.46(64.37%) 0.012684933 - 1.988341777
399 RY*(9)C19 s(1.18%)p37.88(44.55%)d46.15(54.28%) 0.011417233 - 1.212595312
400 RY*(10)C19 s(18.87%)p1.54(29.11%)d2.76(52.02%) -0.001105008 - 2.303256904
401 RY*(11)C19 s(11.25%)p6.71(75.43%)d1.18(13.32%) 0.000727760 - 1.347892083
402 RY*(12)C19 s(7.52%)p1.62(12.16%)d10.68(80.32%) 0.001643579 - 3.791606742
403 RY*(13)C19 s(17.57%)p2.26(39.80%)d2.43(42.63%) -0.004891791 - 2.104745617
404 RY*(14)C19 s(46.08%)p0.60(27.51%)d0.57(26.40%) -0.012098149 - 1.278793594
405 RY*(15)C19 s(5.97%)p8.99(53.73%)d6.75(40.30%) 0.000924740 - 2.487575286
406 RY*(16)C19 s(4.18%)p20.78(86.84%)d2.15(8.98%) -0.000732664 - 2.676313139
407 RY*(17)C19 s(87.78%)p0.09(7.78%)d0.05(4.45%) 0.001575487 - 19.031615485
408 RY*(18)C19 s(0.38%)p8.61(3.24%)d99.99(96.39%) -0.000081394 - 2.576598286
409 RY*(19)C19 s(0.25%)p99.99(97.37%)d9.66(2.38%) 0.000070632 - 2.815880586
410 RY*(20)C19 s(1.46%)p34.58(50.54%)d32.83(47.99%) 0.002703182 - 2.225478208
411 RY*(21)C19 s(0.29%)p30.53(8.88%)d99.99(90.83%) 0.000140163 - 2.395573420
412 RY*(22)C19 s(0.25%)p11.15(2.84%)d99.99(96.90%) 0.000008380 - 3.485314565
413 RY*(1)C20 s(0.18%)p99.99(89.82%)d56.57(10.00%) 0.006552653 - 1.243983722
414 RY*(2)C20 s(0.27%)p99.99(99.54%)d0.71(0.19%) 0.002179792 - 1.310844622
415 RY*(3)C20 s(0.59%)p99.99(79.12%)d34.62(20.30%) 0.000929261 - 0.461995136
416 RY*(4)C20 s(57.26%)p0.11(6.39%)d0.63(36.35%) 0.014792391 - 1.850297819
417 RY*(5)C20 s(0.99%)p43.38(42.81%)d56.95(56.20%) -0.026688922 - 1.741964182
418 RY*(6)C20 s(0.04%)p64.05(2.55%)d99.99(97.41%) 0.000407306 - 2.985791864
419 RY*(7)C20 s(50.59%)p0.28(13.96%)d0.70(35.45%) -0.000177561 - 2.454673985
420 RY*(8)C20 s(16.89%)p0.33(5.55%)d4.59(77.55%) 0.001795260 - 1.830548239
421 RY*(9)C20 s(22.88%)p0.90(20.60%)d2.47(56.52%) 0.013379275 - 1.355734218
422 RY*(10)C20 s(18.47%)p1.62(29.93%)d2.79(51.60%) -0.008050486 - 1.503584814
423 RY*(11)C20 s(0.07%)p99.99(65.19%)d99.99(34.75%) 0.000080083 - 3.113723690
424 RY*(12)C20 s(14.87%)p0.73(10.87%)d4.99(74.25%) -0.000576030 - 3.046292230
425 RY*(13)C20 s(4.46%)p7.40(33.05%)d14.00(62.48%) -0.001761777 - 2.424917167
426 RY*(14)C20 s(5.20%)p12.61(65.63%)d5.61(29.17%) 0.000272824 - 0.775521782
427 RY*(15)C20 s(0.16%)p99.99(89.91%)d63.33(9.93%) -0.000000288 - 2.620568889
428 RY*(16)C20 s(92.47%)p0.05(4.42%)d0.03(3.10%) -0.000272467 - 19.307259241
429 RY*(17)C20 s(0.07%)p99.99(20.86%)d99.99(79.07%) -0.000015644 - 1.445109384
430 RY*(18)C20 s(0.08%)p40.32(3.18%)d99.99(96.74%) -0.000078986 - 3.140061012
431 RY*(19)C20 s(12.14%)p6.92(84.00%)d0.32(3.86%) -0.002446617 - 3.136496620
432 RY*(20)C20 s(0.93%)p54.35(50.73%)d51.79(48.34%) -0.005496056 - 2.164793610
433 RY*(21)C20 s(0.05%)p99.99(76.73%)d99.99(23.23%) -0.000289915 - 0.699096345
434 RY*(22)C20 s(1.46%)p3.67(5.34%)d63.97(93.20%) -0.000820290 - 3.266249943
435 RY*(1)C21 s(1.32%)p68.52(90.27%)d6.39(8.41%) 0.006492301 - 1.261215957
436 RY*(2)C21 s(0.01%)p1.00(99.40%)d0.01(0.59%) 0.001958796 - 1.322336691
437 RY*(3)C21 s(45.74%)p0.05(2.34%)d1.13(51.92%) 0.000859393 - 1.722596637
438 RY*(4)C21 s(0.00%)p1.00(78.45%)d0.27(21.55%) 0.001080676 - 0.465083811
439 RY*(5)C21 s(0.09%)p99.99(50.53%)d99.99(49.37%) 0.001610271 - 1.381783309
440 RY*(6)C21 s(0.02%)p14.94(0.34%)d99.99(99.64%) 0.000391037 - 2.975814226
441 RY*(7)C21 s(55.23%)p0.29(16.14%)d0.52(28.62%) 0.000167254 - 2.396115098
442 RY*(8)C21 s(36.93%)p0.07(2.56%)d1.64(60.51%) 0.000115942 - 1.484014527
443 RY*(9)C21 s(0.08%)p99.99(76.67%)d99.99(23.25%) -0.003487007 - 2.722458658
444 RY*(10)C21 s(17.71%)p3.26(57.78%)d1.38(24.50%) -0.001486138 - 2.376232510
445 RY*(11)C21 s(0.04%)p99.99(18.43%)d99.99(81.53%) -0.001584692 - 2.693589880
446 RY*(12)C21 s(16.15%)p1.48(23.91%)d3.71(59.94%) 0.000010460 - 1.660230383
447 RY*(13)C21 s(12.37%)p3.67(45.42%)d3.41(42.21%) -0.000243635 - 2.725584425
448 RY*(14)C21 s(92.89%)p0.06(5.67%)d0.02(1.44%) 0.000143687 - 19.709512458
449 RY*(15)C21 s(0.15%)p99.99(16.63%)d99.99(83.22%) -0.000095531 - 1.107272934
450 RY*(16)C21 s(0.52%)p8.49(4.44%)d99.99(95.03%) 0.000006303 - 3.085390763
451 RY*(17)C21 s(2.40%)p33.90(81.21%)d6.85(16.40%) 0.000308018 - 2.257775221
452 RY*(18)C21 s(0.11%)p20.35(2.33%)d99.99(97.56%) 0.000022743 - 1.539195516
453 RY*(19)C21 s(17.03%)p1.63(27.78%)d3.24(55.19%) -0.002476782 - 2.508915485
454 RY*(20)C21 s(0.01%)p1.00(99.22%)d0.01(0.78%) -0.000028646 - 0.375110869
455 RY*(21)C21 s(0.04%)p99.99(99.48%)d13.21(0.48%) -0.000176252 - 2.779944875
456 RY*(22)C21 s(1.29%)p0.91(1.17%)d75.69(97.54%) 0.000011812 - 3.313598711
457 RY*(1)C22 s(0.15%)p99.99(89.07%)d72.09(10.78%) 0.005945335 - 1.255548423
458 RY*(2)C22 s(0.04%)p99.99(99.76%)d5.53(0.20%) 0.001780873 - 1.338229764
459 RY*(3)C22 s(1.95%)p39.25(76.73%)d10.91(21.32%) 0.000973098 - 0.512691278
460 RY*(4)C22 s(48.57%)p0.29(14.05%)d0.77(37.38%) 0.001110599 - 1.751027984
461 RY*(5)C22 s(5.12%)p8.20(41.99%)d10.32(52.89%) 0.004185049 - 1.813332816
462 RY*(6)C22 s(0.15%)p6.20(0.91%)d99.99(98.95%) 0.000305055 - 2.819706199
463 RY*(7)C22 s(55.90%)p0.26(14.70%)d0.53(29.39%) -0.001757808 - 2.422804678
464 RY*(8)C22 s(26.26%)p0.13(3.48%)d2.68(70.26%) 0.000732412 - 1.738029237
465 RY*(9)C22 s(23.67%)p1.39(32.95%)d1.83(43.38%) 0.001196369 - 1.507310424
466 RY*(10)C22 s(0.49%)p99.99(50.81%)d98.95(48.69%) -0.000796066 - 3.410207700
467 RY*(11)C22 s(8.48%)p7.11(60.31%)d3.68(31.21%) 0.000510732 - 2.208741303
468 RY*(12)C22 s(2.54%)p17.19(43.69%)d21.16(53.77%) 0.000041801 - 1.691124777
469 RY*(13)C22 s(3.00%)p13.31(39.90%)d19.05(57.10%) -0.000100052 - 2.170971929
470 RY*(14)C22 s(5.93%)p12.37(73.39%)d3.49(20.68%) -0.001375767 - 2.162851629
471 RY*(15)C22 s(0.56%)p41.99(23.52%)d99.99(75.92%) -0.004356113 - 1.369002394
472 RY*(16)C22 s(0.86%)p17.87(15.30%)d97.87(83.84%) -0.004112394 - 2.817138171
473 RY*(17)C22 s(20.38%)p0.51(10.47%)d3.39(69.15%) -0.000322959 - 3.077695800
474 RY*(18)C22 s(0.49%)p25.86(12.66%)d99.99(86.85%) -0.002241776 - 1.886645631
475 RY*(19)C22 s(0.99%)p88.32(87.00%)d12.19(12.01%) -0.016594564 - 0.744528058
476 RY*(20)C22 s(0.27%)p99.99(95.39%)d16.06(4.34%) -0.002634291 - 2.753645175
477 RY*(21)C22 s(92.31%)p0.06(5.64%)d0.02(2.05%) 0.000288450 - 19.156616778
478 RY*(22)C22 s(2.01%)p4.21(8.45%)d44.60(89.54%) 0.000032956 - 3.353219030
479 RY*(1)C23 s(0.14%)p99.99(92.57%)d51.35(7.28%) 0.001960494 - 1.320466365
480 RY*(2)C23 s(0.63%)p99.99(94.82%)d7.21(4.55%) 0.002373519 - 1.108416916
481 RY*(3)C23 s(35.75%)p1.10(39.24%)d0.70(25.01%) 0.000759564 - 1.082113293
482 RY*(4)C23 s(25.98%)p1.85(48.17%)d0.99(25.85%) -0.000433391 - 1.046449888
483 RY*(5)C23 s(5.11%)p9.16(46.82%)d9.41(48.07%) -0.018956355 - 2.137140691
484 RY*(6)C23 s(0.24%)p5.74(1.39%)d99.99(98.37%) 0.000018799 - 2.873206301
485 RY*(7)C23 s(9.37%)p3.39(31.76%)d6.28(58.86%) -0.001858012 - 1.601664770
486 RY*(8)C23 s(14.34%)p2.31(33.08%)d3.67(52.57%) -0.003938624 - 1.422408411
487 RY*(9)C23 s(0.19%)p99.99(57.74%)d99.99(42.07%) 0.000545069 - 0.871059756
488 RY*(10)C23 s(27.81%)p1.56(43.26%)d1.04(28.93%) 0.004446920 - 2.094356979
489 RY*(11)C23 s(15.36%)p2.84(43.57%)d2.67(41.07%) -0.002314760 - 2.182937369
490 RY*(12)C23 s(22.53%)p1.61(36.32%)d1.83(41.15%) -0.002976118 - 3.636330181
491 RY*(13)C23 s(10.17%)p1.69(17.22%)d7.14(72.60%) -0.007707404 - 2.831978505
492 RY*(14)C23 s(1.17%)p28.07(32.84%)d56.40(65.99%) 0.003652602 - 1.567539958
493 RY*(15)C23 s(7.43%)p10.71(79.60%)d1.74(12.96%) -0.000195749 - 2.893963307
494 RY*(16)C23 s(0.20%)p99.99(24.96%)d99.99(74.84%) -0.000073340 - 1.262896149
495 RY*(17)C23 s(0.07%)p99.99(97.77%)d29.18(2.15%) 0.000065523 - 2.854385974
496 RY*(18)C23 s(0.21%)p27.85(5.77%)d99.99(94.02%) -0.001770049 - 3.202330457
497 RY*(19)C23 s(90.06%)p0.07(6.12%)d0.04(3.82%) 0.005981906 - 19.489408997
498 RY*(20)C23 s(27.66%)p0.55(15.22%)d2.06(57.12%) 0.019733704 - 2.354088392
499 RY*(21)C23 s(4.51%)p11.30(50.95%)d9.88(44.54%) 0.001333455 - 1.657081375
500 RY*(22)C23 s(1.16%)p0.82(0.95%)d84.48(97.89%) 0.005508999 - 3.491203838
501 RY*(1)H24 s(97.34%)p0.03(2.66%) 0.001099703 - 1.370715565
502 RY*(2)H24 s(81.24%)p0.23(18.76%) 0.000626641 - 2.026443464
503 RY*(3)H24 s(7.56%)p12.22(92.44%) 0.000044321 - 1.977482209
504 RY*(4)H24 s(5.02%)p18.93(94.98%) -0.000009570 - 2.638018315
505 RY*(5)H24 s(8.88%)p10.26(91.12%) 0.000126201 - 2.590908768
506 RY*(1)H25 s(98.69%)p0.01(1.31%) 0.000504034 - 1.173490061
507 RY*(2)H25 s(0.02%)p99.99(99.98%) 0.000200428 - 1.912969584
508 RY*(3)H25 s(93.02%)p0.08(6.98%) 0.000142592 - 2.131245173
509 RY*(4)H25 s(2.92%)p33.28(97.08%) 0.000045716 - 2.583128533
510 RY*(5)H25 s(5.40%)p17.52(94.60%) 0.000079240 - 2.633782574
511 RY*(1)H26 s(97.52%)p0.03(2.48%) 0.000487170 - 1.167498750
512 RY*(2)H26 s(0.01%)p99.99(99.99%) 0.000203931 - 1.908020407
513 RY*(3)H26 s(94.37%)p0.06(5.63%) 0.000141827 - 2.135599818
514 RY*(4)H26 s(1.55%)p63.53(98.45%) -0.000152307 - 2.556962486
515 RY*(5)H26 s(6.60%)p14.15(93.40%) -0.000165943 - 2.608297377
516 RY*(1)H27 s(98.67%)p0.01(1.33%) 0.000876871 - 1.177553276
517 RY*(2)H27 s(0.29%)p99.99(99.71%) 0.000240843 - 1.911078056
518 RY*(3)H27 s(92.60%)p0.08(7.40%) 0.000473996 - 2.138584778
519 RY*(4)H27 s(0.18%)p99.99(99.82%) 0.000044637 - 2.560147332
520 RY*(5)H27 s(8.31%)p11.03(91.69%) -0.001157143 - 2.654436801
521 RY*(1)H28 s(99.08%)p0.01(0.92%) 0.002715210 - 1.290010636
522 RY*(2)H28 s(10.91%)p8.16(89.09%) 0.001002186 - 1.930780071
523 RY*(3)H28 s(82.18%)p0.22(17.82%) 0.003036170 - 2.064314004
524 RY*(4)H28 s(2.56%)p38.07(97.44%) 0.000223523 - 2.632341868
525 RY*(5)H28 s(5.31%)p17.83(94.69%) 0.000006403 - 2.672007784
526 RY*(1)H29 s(99.96%)p0.00(0.04%) 0.002140508 - 1.233351635
527 RY*(2)H29 s(23.64%)p3.23(76.36%) 0.143918344 - 0.908034902
528 RY*(3)H29 s(66.71%)p0.50(33.29%) 0.016868914 - 1.865226778
529 RY*(4)H29 s(0.07%)p99.99(99.93%) 0.004959017 - 2.698939581
530 RY*(5)H29 s(9.66%)p9.35(90.34%) 0.074069782 - 3.851539830
531 - **********

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1465, 1466 1.980640745 - -0.737216662
2 BD(2)C1-C2 1467, 1468 1.748512809 - -0.274992597
3 BD(1)C1-C16 1469, 1470 1.979183175 - -0.691337777
4 BD(1)C1-H29 1471, 1472 1.975925841 - -0.532494117
5 BD(1)C2-C3 1473, 1474 1.974605273 - -0.674685981
6 BD(1)C2-O14 1475, 1476 1.992382555 - -0.955517641
7 BD(1)C3-C4 1477, 1478 1.971820565 - -0.700963691
8 BD(2)C3-C4 1479, 1480 1.621986788 - -0.259807397
9 BD(1)C3-C8 1481, 1482 1.972186734 - -0.705338220
10 BD(1)C4-C5 1483, 1484 1.978511606 - -0.710824477
11 BD(1)C4-H13 1485, 1486 1.977688282 - -0.520522221
12 BD(1)C5-C6 1487, 1488 1.979432294 - -0.709166975
13 BD(2)C5-C6 1489, 1490 1.642521982 - -0.254606045
14 BD(1)C5-H12 1491, 1492 1.979200921 - -0.525159972
15 BD(1)C6-C7 1493, 1494 1.978972546 - -0.710574400
16 BD(1)C6-H11 1495, 1496 1.979778904 - -0.528312396
17 BD(1)C7-C8 1497, 1498 1.977501710 - -0.712660497
18 BD(2)C7-C8 1499, 1500 1.668986436 - -0.265953797
19 BD(1)C7-H10 1501, 1502 1.979617695 - -0.527972462
20 BD(1)C8-H9 1503, 1504 1.978419215 - -0.531762978
21 BD(1)O14-H15 1505, 1506 1.983340971 - -0.723866465
22 BD(1)C16-O17 1507, 1508 1.992722374 - -1.023621824
23 BD(2)C16-O17 1509, 1510 1.971219317 - -0.374075265
24 BD(1)C16-C18 1511, 1512 1.976368876 - -0.656319477
25 BD(1)C18-C19 1513, 1514 1.974056080 - -0.702493341
26 BD(2)C18-C19 1515, 1516 1.635817156 - -0.259885578
27 BD(1)C18-C23 1517, 1518 1.972284689 - -0.694995502
28 BD(1)C19-C20 1519, 1520 1.978348090 - -0.710289291
29 BD(1)C19-H28 1521, 1522 1.977924696 - -0.529769575
30 BD(1)C20-C21 1523, 1524 1.979083272 - -0.708657470
31 BD(2)C20-C21 1525, 1526 1.649094753 - -0.261032892
32 BD(1)C20-H27 1527, 1528 1.979319910 - -0.524976602
33 BD(1)C21-C22 1529, 1530 1.979317375 - -0.706678748
34 BD(1)C21-H26 1531, 1532 1.979799635 - -0.526182256
35 BD(1)C22-C23 1533, 1534 1.978791797 - -0.707761270
36 BD(2)C22-C23 1535, 1536 1.649686484 - -0.257659050
37 BD(1)C22-H25 1537, 1538 1.979409898 - -0.522083717
38 BD(1)C23-H24 1539, 1540 1.977351219 - -0.513807175
39 CR(1)C1 1541 1.999032701 - -10.030667771
40 CR(1)C2 1542 1.998905723 - -10.133176762
41 CR(1)C3 1543 1.998952920 - -10.052780380
42 CR(1)C4 1544 1.999071995 - -10.039418223
43 CR(1)C5 1545 1.999148294 - -10.041157070
44 CR(1)C6 1546 1.999210132 - -10.043959312
45 CR(1)C7 1547 1.999220932 - -10.041983318
46 CR(1)C8 1548 1.998934329 - -10.046842894
47 CR(1)O14 1549 1.999734691 - -18.923560306
48 CR(1)C16 1550 1.999122485 - -10.132475145
49 CR(1)O17 1551 1.999756108 - -18.870380725
50 CR(1)C18 1552 1.998945397 - -10.046267909
51 CR(1)C19 1553 1.999073741 - -10.042093879
52 CR(1)C20 1554 1.999153754 - -10.039864867
53 CR(1)C21 1555 1.999152338 - -10.042256159
54 CR(1)C22 1556 1.999151474 - -10.037903894
55 CR(1)C23 1557 1.999065871 - -10.033989575
56 LP(1)O14 1558 1.972819531 - -0.592471869
57 LP(2)O14 1559 1.761015289 - -0.321179576
58 LP(1)O17 1560 1.969060141 - -0.655971592
59 LP(2)O17 1561 1.848156836 - -0.330274294
60 RY*(1)C1 1562 0.004302205 - 1.477227138
61 RY*(2)C1 1563 0.002090351 - 1.318442499
62 RY*(3)C1 1564 0.001638821 - 0.559659894
63 RY*(4)C1 1565 0.000686922 - 1.272363417
64 RY*(5)C1 1566 0.000348960 - 2.658436441
65 RY*(6)C1 1567 0.000298554 - 2.405341921
66 RY*(7)C1 1568 0.000299512 - 1.335541699
67 RY*(8)C1 1569 0.000385333 - 1.460311126
68 RY*(9)C1 1570 0.000143600 - 1.297989309
69 RY*(10)C1 1571 0.000163384 - 3.093939376
70 RY*(11)C1 1572 0.000234613 - 2.309585252
71 RY*(12)C1 1573 0.001258243 - 3.155698916
72 RY*(13)C1 1574 0.000162267 - 2.209608035
73 RY*(14)C1 1575 0.000060856 - 1.164332911
74 RY*(15)C1 1576 0.000061379 - 3.593261131
75 RY*(16)C1 1577 0.000195181 - 3.012799521
76 RY*(17)C1 1578 0.000047274 - 1.501506813
77 RY*(18)C1 1579 0.000091277 - 3.342850164
78 RY*(19)C1 1580 0.000349006 - 2.887353857
79 RY*(20)C1 1581 0.000164429 - 18.459210075
80 RY*(21)C1 1582 0.000512493 - 2.954938205
81 RY*(22)C1 1583 0.000062961 - 3.537278820
82 RY*(1)C2 1584 0.010164332 - 1.171020173
83 RY*(2)C2 1585 0.003598033 - 1.599790393
84 RY*(3)C2 1586 0.001705735 - 2.119033819
85 RY*(4)C2 1587 0.001558914 - 2.191572696
86 RY*(5)C2 1588 0.000918888 - 1.562482810
87 RY*(6)C2 1589 0.000723203 - 2.142159840
88 RY*(7)C2 1590 0.000483459 - 2.426221254
89 RY*(8)C2 1591 0.000443267 - 2.882327767
90 RY*(9)C2 1592 0.000295696 - 2.576361749
91 RY*(10)C2 1593 0.000301410 - 2.088642214
92 RY*(11)C2 1594 0.000128629 - 1.768397567
93 RY*(12)C2 1595 0.000076061 - 1.420770527
94 RY*(13)C2 1596 0.000111871 - 4.188704738
95 RY*(14)C2 1597 0.000061576 - 2.631370717
96 RY*(15)C2 1598 0.000037100 - 3.194842051
97 RY*(16)C2 1599 0.000040434 - 5.145417542
98 RY*(17)C2 1600 0.000015565 - 3.756866611
99 RY*(18)C2 1601 0.000014339 - 2.051902000
100 RY*(19)C2 1602 0.000023301 - 4.321352897
101 RY*(20)C2 1603 0.000007657 - 8.267902031
102 RY*(21)C2 1604 0.000005447 - 3.546965809
103 RY*(22)C2 1605 0.000038963 - 2.823408566
104 RY*(1)C3 1606 0.007647919 - 1.249907116
105 RY*(2)C3 1607 0.005252384 - 1.271128135
106 RY*(3)C3 1608 0.001047913 - 1.688813558
107 RY*(4)C3 1609 0.000823781 - 0.866914716
108 RY*(5)C3 1610 0.000742638 - 2.737081578
109 RY*(6)C3 1611 0.000586689 - 1.922000563
110 RY*(7)C3 1612 0.000424167 - 2.497022371
111 RY*(8)C3 1613 0.000371792 - 2.224626062
112 RY*(9)C3 1614 0.000288124 - 2.367306157
113 RY*(10)C3 1615 0.000255929 - 1.729597911
114 RY*(11)C3 1616 0.000092081 - 2.396651128
115 RY*(12)C3 1617 0.000083096 - 2.890666088
116 RY*(13)C3 1618 0.000139659 - 3.368413337
117 RY*(14)C3 1619 0.000137286 - 3.368494791
118 RY*(15)C3 1620 0.000076868 - 1.445594332
119 RY*(16)C3 1621 0.000026191 - 3.253297684
120 RY*(17)C3 1622 0.000045356 - 2.841549162
121 RY*(18)C3 1623 0.000019289 - 18.174889665
122 RY*(19)C3 1624 0.000017591 - 1.970842260
123 RY*(20)C3 1625 0.000033273 - 0.658472745
124 RY*(21)C3 1626 0.000010108 - 2.685860206
125 RY*(22)C3 1627 0.000003536 - 3.567285171
126 RY*(1)C4 1628 0.006131482 - 1.310809550
127 RY*(2)C4 1629 0.002737382 - 1.105279636
128 RY*(3)C4 1630 0.001242063 - 0.496541066
129 RY*(4)C4 1631 0.000754932 - 1.883374440
130 RY*(5)C4 1632 0.000576162 - 1.860127336
131 RY*(6)C4 1633 0.000386799 - 2.684929318
132 RY*(7)C4 1634 0.000332810 - 1.794131583
133 RY*(8)C4 1635 0.000220983 - 1.555798430
134 RY*(9)C4 1636 0.000156613 - 0.896445978
135 RY*(10)C4 1637 0.000147833 - 2.494889594
136 RY*(11)C4 1638 0.000086109 - 2.033490122
137 RY*(12)C4 1639 0.000044938 - 1.587800683
138 RY*(13)C4 1640 0.000055886 - 4.195295437
139 RY*(14)C4 1641 0.000041855 - 1.368286493
140 RY*(15)C4 1642 0.000021957 - 3.017265552
141 RY*(16)C4 1643 0.000016777 - 2.943958861
142 RY*(17)C4 1644 0.000009700 - 18.872021870
143 RY*(18)C4 1645 0.000001285 - 3.257208209
144 RY*(19)C4 1646 0.000006905 - 2.919635693
145 RY*(20)C4 1647 0.000001476 - 1.633025012
146 RY*(21)C4 1648 0.000010816 - 1.722562064
147 RY*(22)C4 1649 0.000003522 - 3.338602532
148 RY*(1)C5 1650 0.006394788 - 1.246008757
149 RY*(2)C5 1651 0.002174026 - 1.346242549
150 RY*(3)C5 1652 0.000935135 - 1.730467610
151 RY*(4)C5 1653 0.000828518 - 0.523252712
152 RY*(5)C5 1654 0.000582465 - 1.634062244
153 RY*(6)C5 1655 0.000349997 - 2.841370592
154 RY*(7)C5 1656 0.000166893 - 2.095720477
155 RY*(8)C5 1657 0.000130002 - 2.043557956
156 RY*(9)C5 1658 0.000040837 - 3.291303973
157 RY*(10)C5 1659 0.000045319 - 1.611673166
158 RY*(11)C5 1660 0.000042049 - 1.899812293
159 RY*(12)C5 1661 0.000027301 - 1.782155483
160 RY*(13)C5 1662 0.000011453 - 1.935904368
161 RY*(14)C5 1663 0.000007833 - 2.747152555
162 RY*(15)C5 1664 0.000000991 - 2.141379779
163 RY*(16)C5 1665 0.000005387 - 2.755890461
164 RY*(17)C5 1666 0.000004227 - 0.611057982
165 RY*(18)C5 1667 0.000001664 - 2.203669719
166 RY*(19)C5 1668 0.000013061 - 2.190256963
167 RY*(20)C5 1669 0.000000839 - 2.782415719
168 RY*(21)C5 1670 0.000001155 - 19.170600435
169 RY*(22)C5 1671 0.000000697 - 3.383439966
170 RY*(1)C6 1672 0.006222304 - 1.261464136
171 RY*(2)C6 1673 0.002092373 - 1.388109419
172 RY*(3)C6 1674 0.000879559 - 0.449324836
173 RY*(4)C6 1675 0.000726906 - 1.432142308
174 RY*(5)C6 1676 0.000602907 - 1.838790580
175 RY*(6)C6 1677 0.000371031 - 2.992493752
176 RY*(7)C6 1678 0.000162149 - 2.854445798
177 RY*(8)C6 1679 0.000116725 - 1.789015165
178 RY*(9)C6 1680 0.000055042 - 2.715273086
179 RY*(10)C6 1681 0.000040028 - 1.266457740
180 RY*(11)C6 1682 0.000020148 - 2.660362343
181 RY*(12)C6 1683 0.000025418 - 2.782670875
182 RY*(13)C6 1684 0.000000906 - 19.550679360
183 RY*(14)C6 1685 0.000007207 - 2.216733369
184 RY*(15)C6 1686 0.000001170 - 1.141612844
185 RY*(16)C6 1687 0.000000241 - 3.090851436
186 RY*(17)C6 1688 0.000000424 - 0.371315626
187 RY*(18)C6 1689 0.000000653 - 1.510730835
188 RY*(19)C6 1690 0.000009886 - 2.873407700
189 RY*(20)C6 1691 0.000000129 - 2.764513691
190 RY*(21)C6 1692 0.000003173 - 1.484092431
191 RY*(22)C6 1693 0.000000900 - 3.335418016
192 RY*(1)C7 1694 0.006818623 - 1.202497292
193 RY*(2)C7 1695 0.001931024 - 1.277782907
194 RY*(3)C7 1696 0.000835377 - 0.446220765
195 RY*(4)C7 1697 0.000839690 - 1.526572532
196 RY*(5)C7 1698 0.000521943 - 1.749065641
197 RY*(6)C7 1699 0.000353130 - 2.910565902
198 RY*(7)C7 1700 0.000153642 - 2.464711943
199 RY*(8)C7 1701 0.000096575 - 1.813904796
200 RY*(9)C7 1702 0.000077394 - 2.786423257
201 RY*(10)C7 1703 0.000089076 - 2.586431346
202 RY*(11)C7 1704 0.000032820 - 3.375706584
203 RY*(12)C7 1705 0.000040643 - 1.794125294
204 RY*(13)C7 1706 0.000008495 - 3.658317949
205 RY*(14)C7 1707 0.000004778 - 2.118782024
206 RY*(15)C7 1708 0.000009345 - 0.854541433
207 RY*(16)C7 1709 0.000010134 - 3.457479721
208 RY*(17)C7 1710 0.000001366 - 1.472248262
209 RY*(18)C7 1711 0.000000950 - 3.145537143
210 RY*(19)C7 1712 0.000002502 - 16.613398990
211 RY*(20)C7 1713 0.000000534 - 0.833791497
212 RY*(21)C7 1714 0.000002556 - 2.723030566
213 RY*(22)C7 1715 0.000008774 - 3.283583971
214 RY*(1)C8 1716 0.005485274 - 1.228456926
215 RY*(2)C8 1717 0.001925091 - 1.373722643
216 RY*(3)C8 1718 0.000971588 - 0.508181593
217 RY*(4)C8 1719 0.000679840 - 1.966121835
218 RY*(5)C8 1720 0.000460873 - 2.722681390
219 RY*(6)C8 1721 0.000488786 - 1.776500191
220 RY*(7)C8 1722 0.000393149 - 2.050651545
221 RY*(8)C8 1723 0.000175455 - 0.938412868
222 RY*(9)C8 1724 0.000110318 - 2.097404564
223 RY*(10)C8 1725 0.000090029 - 1.212586327
224 RY*(11)C8 1726 0.000098350 - 3.748643932
225 RY*(12)C8 1727 0.000033586 - 3.627180339
226 RY*(13)C8 1728 0.000040290 - 3.228921917
227 RY*(14)C8 1729 0.000041059 - 4.162975291
228 RY*(15)C8 1730 0.000018898 - 1.499195169
229 RY*(16)C8 1731 0.000004117 - 2.905185268
230 RY*(17)C8 1732 0.000020811 - 16.343890396
231 RY*(18)C8 1733 0.000020950 - 2.438026253
232 RY*(19)C8 1734 0.000001552 - 2.135629548
233 RY*(20)C8 1735 0.000002535 - 2.637529770
234 RY*(21)C8 1736 0.000003287 - 3.444447524
235 RY*(1)H9 1737 0.000933420 - 1.406145964
236 RY*(2)H9 1738 0.000208738 - 1.922120648
237 RY*(3)H9 1739 0.000180735 - 1.927072894
238 RY*(4)H9 1740 0.000168694 - 2.677321020
239 RY*(5)H9 1741 0.000099964 - 2.705402933
240 RY*(1)H10 1742 0.000515215 - 1.096357376
241 RY*(2)H10 1743 0.000212588 - 1.909180228
242 RY*(3)H10 1744 0.000184753 - 2.093017248
243 RY*(4)H10 1745 0.000057099 - 2.569965918
244 RY*(5)H10 1746 0.000039487 - 2.696569719
245 RY*(1)H11 1747 0.000478299 - 1.155186826
246 RY*(2)H11 1748 0.000203795 - 1.906470903
247 RY*(3)H11 1749 0.000157092 - 2.143814557
248 RY*(4)H11 1750 0.000052919 - 2.555337758
249 RY*(5)H11 1751 0.000055369 - 2.627267965
250 RY*(1)H12 1752 0.000531840 - 1.147146100
251 RY*(2)H12 1753 0.000200546 - 1.910085665
252 RY*(3)H12 1754 0.000162377 - 2.131862080
253 RY*(4)H12 1755 0.000109303 - 2.577621113
254 RY*(5)H12 1756 0.000060693 - 2.624950855
255 RY*(1)H13 1757 0.001000666 - 1.382158249
256 RY*(2)H13 1758 0.000253426 - 1.981619404
257 RY*(3)H13 1759 0.000183158 - 1.984456703
258 RY*(4)H13 1760 0.000064266 - 2.627294244
259 RY*(5)H13 1761 0.000036091 - 2.629564533
260 RY*(1)O14 1762 0.003134518 - 0.498710275
261 RY*(2)O14 1763 0.001670303 - 1.055777269
262 RY*(3)O14 1764 0.000683367 - 1.176194039
263 RY*(4)O14 1765 0.000356637 - 1.621668501
264 RY*(5)O14 1766 0.000245630 - 1.556182260
265 RY*(6)O14 1767 0.000182976 - 1.816617599
266 RY*(7)O14 1768 0.000179235 - 2.173282364
267 RY*(8)O14 1769 0.000143791 - 1.714006888
268 RY*(9)O14 1770 0.000188139 - 1.654700399
269 RY*(10)O14 1771 0.000039389 - 5.282764338
270 RY*(11)O14 1772 0.000032776 - 1.774684097
271 RY*(12)O14 1773 0.000038701 - 1.980029717
272 RY*(13)O14 1774 0.000029777 - 5.311892791
273 RY*(14)O14 1775 0.000008067 - 5.876115629
274 RY*(15)O14 1776 0.000020375 - 1.325970286
275 RY*(16)O14 1777 0.000005331 - 6.646132000
276 RY*(17)O14 1778 0.000003679 - 1.765456636
277 RY*(18)O14 1779 0.000012272 - 6.578279244
278 RY*(19)O14 1780 0.000029511 - 49.462190016
279 RY*(20)O14 1781 0.000001672 - 6.996860304
280 RY*(21)O14 1782 0.000032893 - 4.886329327
281 RY*(22)O14 1783 0.000000778 - 6.776206233
282 RY*(1)H15 1784 0.004132012 - 2.093133972
283 RY*(2)H15 1785 0.000497101 - 2.842294274
284 RY*(3)H15 1786 0.000390314 - 2.016643405
285 RY*(4)H15 1787 0.000235455 - 2.531957941
286 RY*(5)H15 1788 0.000048001 - 1.738912665
287 RY*(1)C16 1789 0.013880137 - 1.098180357
288 RY*(2)C16 1790 0.004029426 - 1.531216419
289 RY*(3)C16 1791 0.002283911 - 2.276115166
290 RY*(4)C16 1792 0.001690692 - 2.503016960
291 RY*(5)C16 1793 0.001094901 - 2.325100736
292 RY*(6)C16 1794 0.000717423 - 1.873965895
293 RY*(7)C16 1795 0.000481036 - 2.678508072
294 RY*(8)C16 1796 0.000454233 - 2.876588161
295 RY*(9)C16 1797 0.000364260 - 1.998674726
296 RY*(10)C16 1798 0.000418901 - 2.046551758
297 RY*(11)C16 1799 0.000160721 - 1.519089151
298 RY*(12)C16 1800 0.000103166 - 3.050482430
299 RY*(13)C16 1801 0.000062768 - 1.130338239
300 RY*(14)C16 1802 0.000055286 - 2.294750232
301 RY*(15)C16 1803 0.000031556 - 3.405696730
302 RY*(16)C16 1804 0.000021042 - 4.053006885
303 RY*(17)C16 1805 0.000023064 - 4.328787028
304 RY*(18)C16 1806 0.000007342 - 3.608372545
305 RY*(19)C16 1807 0.000037320 - 2.872477839
306 RY*(20)C16 1808 0.000023112 - 2.079347259
307 RY*(21)C16 1809 0.000003840 - 3.517118325
308 RY*(22)C16 1810 0.000008357 - 10.546893015
309 RY*(1)O17 1811 0.002994673 - 0.474840998
310 RY*(2)O17 1812 0.002232363 - 1.120260434
311 RY*(3)O17 1813 0.000610378 - 1.276429669
312 RY*(4)O17 1814 0.000371377 - 1.412621749
313 RY*(5)O17 1815 0.000371280 - 1.810483605
314 RY*(6)O17 1816 0.000374523 - 1.693417735
315 RY*(7)O17 1817 0.000124400 - 2.629766924
316 RY*(8)O17 1818 0.000137191 - 1.742989904
317 RY*(9)O17 1819 0.000357800 - 1.766393946
318 RY*(10)O17 1820 0.000064244 - 4.270687871
319 RY*(11)O17 1821 0.000076489 - 2.198946127
320 RY*(12)O17 1822 0.000048365 - 2.879468264
321 RY*(13)O17 1823 0.000291163 - 1.388611288
322 RY*(14)O17 1824 0.000032619 - 6.110085110
323 RY*(15)O17 1825 0.000000167 - 49.391820660
324 RY*(16)O17 1826 0.000005005 - 6.679625724
325 RY*(17)O17 1827 0.000001326 - 1.816330657
326 RY*(18)O17 1828 0.000008666 - 6.384366320
327 RY*(19)O17 1829 0.000045062 - 5.101605173
328 RY*(20)O17 1830 0.000002060 - 6.919767696
329 RY*(21)O17 1831 0.000028760 - 4.965475816
330 RY*(22)O17 1832 0.000003153 - 6.684398471
331 RY*(1)C18 1833 0.006977620 - 1.383490438
332 RY*(2)C18 1834 0.005604171 - 1.278751290
333 RY*(3)C18 1835 0.001065467 - 1.253236407
334 RY*(4)C18 1836 0.000904927 - 1.698500332
335 RY*(5)C18 1837 0.000881734 - 1.884968759
336 RY*(6)C18 1838 0.000726719 - 2.405577257
337 RY*(7)C18 1839 0.000446485 - 2.854448364
338 RY*(8)C18 1840 0.000334244 - 1.631653374
339 RY*(9)C18 1841 0.000264114 - 1.733181259
340 RY*(10)C18 1842 0.000190218 - 2.711149028
341 RY*(11)C18 1843 0.000092760 - 2.416137692
342 RY*(12)C18 1844 0.000084957 - 3.014602184
343 RY*(13)C18 1845 0.000131315 - 2.500028682
344 RY*(14)C18 1846 0.000067635 - 4.818081163
345 RY*(15)C18 1847 0.000029485 - 1.702436480
346 RY*(16)C18 1848 0.000034830 - 4.302322999
347 RY*(17)C18 1849 0.000018691 - 1.173257558
348 RY*(18)C18 1850 0.000183791 - 2.809999024
349 RY*(19)C18 1851 0.000050965 - 16.934936621
350 RY*(20)C18 1852 0.000012808 - 0.631726645
351 RY*(21)C18 1853 0.000003647 - 2.741486265
352 RY*(22)C18 1854 0.000004101 - 3.407382068
353 RY*(1)C19 1855 0.005826311 - 1.320259871
354 RY*(2)C19 1856 0.001890910 - 1.424743941
355 RY*(3)C19 1857 0.001070117 - 0.493944027
356 RY*(4)C19 1858 0.000911773 - 1.870839449
357 RY*(5)C19 1859 0.000559390 - 1.872112224
358 RY*(6)C19 1860 0.000435560 - 2.711752433
359 RY*(7)C19 1861 0.000193550 - 1.725413761
360 RY*(8)C19 1862 0.000170724 - 1.988368369
361 RY*(9)C19 1863 0.000104081 - 1.212498646
362 RY*(10)C19 1864 0.000118144 - 2.303090927
363 RY*(11)C19 1865 0.000044311 - 1.347989992
364 RY*(12)C19 1866 0.000051599 - 3.791587445
365 RY*(13)C19 1867 0.000047339 - 2.104558257
366 RY*(14)C19 1868 0.000023776 - 1.278781419
367 RY*(15)C19 1869 0.000017520 - 2.487585108
368 RY*(16)C19 1870 0.000026442 - 2.676287959
369 RY*(17)C19 1871 0.000005840 - 19.031638231
370 RY*(18)C19 1872 0.000001334 - 2.576596602
371 RY*(19)C19 1873 0.000012418 - 2.815909320
372 RY*(20)C19 1874 0.000012315 - 2.225765829
373 RY*(21)C19 1875 0.000002676 - 2.395588724
374 RY*(22)C19 1876 0.000003188 - 3.485314461
375 RY*(1)C20 1877 0.006551345 - 1.243980480
376 RY*(2)C20 1878 0.002189959 - 1.310963932
377 RY*(3)C20 1879 0.000903093 - 0.461981970
378 RY*(4)C20 1880 0.000759392 - 1.850300256
379 RY*(5)C20 1881 0.000559951 - 1.741890917
380 RY*(6)C20 1882 0.000353106 - 2.985792626
381 RY*(7)C20 1883 0.000170322 - 2.454674452
382 RY*(8)C20 1884 0.000111708 - 1.830565140
383 RY*(9)C20 1885 0.000060271 - 1.355763384
384 RY*(10)C20 1886 0.000066217 - 1.503580359
385 RY*(11)C20 1887 0.000044001 - 3.113723604
386 RY*(12)C20 1888 0.000012107 - 3.046291732
387 RY*(13)C20 1889 0.000019921 - 2.424914644
388 RY*(14)C20 1890 0.000012030 - 0.775517165
389 RY*(15)C20 1891 0.000005852 - 2.620595026
390 RY*(16)C20 1892 0.000001988 - 19.307276911
391 RY*(17)C20 1893 0.000000415 - 1.445107553
392 RY*(18)C20 1894 0.000000123 - 3.140060990
393 RY*(19)C20 1895 0.000008538 - 3.136493981
394 RY*(20)C20 1896 0.000009656 - 2.164796342
395 RY*(21)C20 1897 0.000000879 - 0.699108341
396 RY*(22)C20 1898 0.000002821 - 3.266249719
397 RY*(1)C21 1899 0.006496507 - 1.261216014
398 RY*(2)C21 1900 0.002172297 - 1.322338639
399 RY*(3)C21 1901 0.000863312 - 1.722622905
400 RY*(4)C21 1902 0.000840365 - 0.465081754
401 RY*(5)C21 1903 0.000680411 - 1.381783168
402 RY*(6)C21 1904 0.000373726 - 2.975814178
403 RY*(7)C21 1905 0.000163109 - 2.396135056
404 RY*(8)C21 1906 0.000121207 - 1.484019690
405 RY*(9)C21 1907 0.000055025 - 2.722463458
406 RY*(10)C21 1908 0.000045671 - 2.376244603
407 RY*(11)C21 1909 0.000027326 - 2.693577534
408 RY*(12)C21 1910 0.000010537 - 1.660230534
409 RY*(13)C21 1911 0.000005407 - 2.725585707
410 RY*(14)C21 1912 0.000001338 - 19.709510876
411 RY*(15)C21 1913 0.000000724 - 1.107272611
412 RY*(16)C21 1914 0.000000311 - 3.085390809
413 RY*(17)C21 1915 0.000004811 - 2.257776648
414 RY*(18)C21 1916 0.000000453 - 1.539194606
415 RY*(19)C21 1917 0.000005988 - 2.508925433
416 RY*(20)C21 1918 0.000002032 - 0.375133067
417 RY*(21)C21 1919 0.000008045 - 2.780024275
418 RY*(22)C21 1920 0.000003514 - 3.313569540
419 RY*(1)C22 1921 0.006342320 - 1.255525274
420 RY*(2)C22 1922 0.002176778 - 1.338227618
421 RY*(3)C22 1923 0.000810797 - 0.512723205
422 RY*(4)C22 1924 0.000732498 - 1.751033198
423 RY*(5)C22 1925 0.000562821 - 1.813330373
424 RY*(6)C22 1926 0.000345030 - 2.819704407
425 RY*(7)C22 1927 0.000192058 - 2.422809360
426 RY*(8)C22 1928 0.000113409 - 1.738026224
427 RY*(9)C22 1929 0.000054171 - 1.507312794
428 RY*(10)C22 1930 0.000043036 - 3.410207969
429 RY*(11)C22 1931 0.000022745 - 2.208739614
430 RY*(12)C22 1932 0.000031131 - 1.691124539
431 RY*(13)C22 1933 0.000019734 - 2.170970236
432 RY*(14)C22 1934 0.000004130 - 2.162866663
433 RY*(15)C22 1935 0.000002123 - 1.368991963
434 RY*(16)C22 1936 0.000002759 - 2.817126467
435 RY*(17)C22 1937 0.000007562 - 3.077696037
436 RY*(18)C22 1938 0.000002103 - 1.886646990
437 RY*(19)C22 1939 0.000003128 - 0.744514104
438 RY*(20)C22 1940 0.000002772 - 2.753579871
439 RY*(21)C22 1941 0.000002091 - 19.156616823
440 RY*(22)C22 1942 0.000000899 - 3.353218320
441 RY*(1)C23 1943 0.006541964 - 1.320474295
442 RY*(2)C23 1944 0.002829713 - 1.108307841
443 RY*(3)C23 1945 0.001005700 - 1.082110600
444 RY*(4)C23 1946 0.000959400 - 1.046478068
445 RY*(5)C23 1947 0.000571286 - 2.137145600
446 RY*(6)C23 1948 0.000363903 - 2.873202144
447 RY*(7)C23 1949 0.000318818 - 1.601669829
448 RY*(8)C23 1950 0.000233415 - 1.422408216
449 RY*(9)C23 1951 0.000126366 - 0.871056924
450 RY*(10)C23 1952 0.000138811 - 2.094357800
451 RY*(11)C23 1953 0.000067418 - 2.182937486
452 RY*(12)C23 1954 0.000046718 - 3.636370149
453 RY*(13)C23 1955 0.000031956 - 2.832013838
454 RY*(14)C23 1956 0.000056298 - 1.567487276
455 RY*(15)C23 1957 0.000019026 - 2.893984520
456 RY*(16)C23 1958 0.000003361 - 1.262917835
457 RY*(17)C23 1959 0.000001155 - 2.854377428
458 RY*(18)C23 1960 0.000000180 - 3.202278101
459 RY*(19)C23 1961 0.000005737 - 19.489329859
460 RY*(20)C23 1962 0.000010849 - 2.354051220
461 RY*(21)C23 1963 0.000004860 - 1.657082129
462 RY*(22)C23 1964 0.000002663 - 3.491059740
463 RY*(1)H24 1965 0.001081202 - 1.370725530
464 RY*(2)H24 1966 0.000220920 - 2.026592057
465 RY*(3)H24 1967 0.000164466 - 1.977546427
466 RY*(4)H24 1968 0.000066532 - 2.638000109
467 RY*(5)H24 1969 0.000037768 - 2.590908229
468 RY*(1)H25 1970 0.000541444 - 1.173473374
469 RY*(2)H25 1971 0.000200274 - 1.912969580
470 RY*(3)H25 1972 0.000162800 - 2.131247420
471 RY*(4)H25 1973 0.000045404 - 2.583139788
472 RY*(5)H25 1974 0.000045522 - 2.633814594
473 RY*(1)H26 1975 0.000458872 - 1.167498789
474 RY*(2)H26 1976 0.000202886 - 1.908010822
475 RY*(3)H26 1977 0.000161169 - 2.135694551
476 RY*(4)H26 1978 0.000047266 - 2.556997831
477 RY*(5)H26 1979 0.000037372 - 2.608292063
478 RY*(1)H27 1980 0.000548055 - 1.177558756
479 RY*(2)H27 1981 0.000209987 - 1.911093354
480 RY*(3)H27 1982 0.000156119 - 2.138639559
481 RY*(4)H27 1983 0.000050473 - 2.560149660
482 RY*(5)H27 1984 0.000037863 - 2.654294506
483 RY*(1)H28 1985 0.000829381 - 1.289843962
484 RY*(2)H28 1986 0.000220626 - 1.929533905
485 RY*(3)H28 1987 0.000155954 - 2.063944281
486 RY*(4)H28 1988 0.000149039 - 2.632301808
487 RY*(5)H28 1989 0.000148135 - 2.672062007
488 RY*(1)H29 1990 0.000816959 - 1.234898610
489 RY*(2)H29 1991 0.140128652 - 0.971081216
490 RY*(3)H29 1992 0.017197708 - 1.864360110
491 RY*(4)H29 1993 0.001432655 - 2.639047009
492 RY*(5)H29 1994 0.035746584 - 2.607814312
493 BD*(1)C1-C2 0.023968232 - 0.569717060
494 BD*(2)C1-C2 0.282720232 - 0.012900226
495 BD*(1)C1-C16 0.040505178 - 0.493155573
496 BD*(1)C1-H29 0.013395647 - 0.431056979
497 BD*(1)C2-C3 0.037201857 - 0.448796731
498 BD*(1)C2-O14 0.019872148 - 0.393766479
499 BD*(1)C3-C4 0.022634041 - 0.547528127
500 BD*(2)C3-C4 0.369508232 - 0.020617378
501 BD*(1)C3-C8 0.023130983 - 0.537362542
502 BD*(1)C4-C5 0.014931908 - 0.568344397
503 BD*(1)C4-H13 0.013875364 - 0.438324764
504 BD*(1)C5-C6 0.016418346 - 0.561352013
505 BD*(2)C5-C6 0.323779951 - 0.018922917
506 BD*(1)C5-H12 0.014170195 - 0.425499991
507 BD*(1)C6-C7 0.016420209 - 0.557856494
508 BD*(1)C6-H11 0.013832004 - 0.424811404
509 BD*(1)C7-C8 0.015586779 - 0.560785880
510 BD*(2)C7-C8 0.307807034 - 0.018262057
511 BD*(1)C7-H10 0.014050188 - 0.421767983
512 BD*(1)C8-H9 0.014564616 - 0.425645608
513 BD*(1)O14-H15 0.095045130 - 0.362380254
514 BD*(1)C16-O17 0.013017142 - 0.523062171
515 BD*(2)C16-O17 0.338611250 - -0.009569632
516 BD*(1)C16-C18 0.055630356 - 0.433305623
517 BD*(1)C18-C19 0.023006927 - 0.556644702
518 BD*(2)C18-C19 0.369929055 - 0.021928398
519 BD*(1)C18-C23 0.022082311 - 0.555310396
520 BD*(1)C19-C20 0.015834830 - 0.568058780
521 BD*(1)C19-H28 0.014680508 - 0.428780611
522 BD*(1)C20-C21 0.016563344 - 0.565296817
523 BD*(2)C20-C21 0.326273152 - 0.021698944
524 BD*(1)C20-H27 0.014087409 - 0.424697229
525 BD*(1)C21-C22 0.016675903 - 0.561974048
526 BD*(1)C21-H26 0.014407361 - 0.433182054
527 BD*(1)C22-C23 0.023884162 - 0.677613330
528 BD*(2)C22-C23 0.291667230 - 0.027167011
529 BD*(1)C22-H25 0.031711438 - 0.616292418
530 BD*(1)C23-H24 0.097778570 - 1.361726895
531 - **********

Quote

HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK