WebMO Job Summary

385395: C11H13O3N piperonal O-NMe acetal conformer 3, 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)
Method B3LYP
Stoichiometry C11H13NO3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -707.584324888 Hartree
Dipole Moment 1.9323 Debye
Server class (386978)
CPU time 954.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.4613907 0.04874674666
b 0.3259063 0.01087106401
c 0.3131519 0.01044562302

Partial Charges

Atom Symbol Charge
1 C -0.357665  
2 C 0.715028  
3 C -0.288590  
4 C 0.211464  
5 C 0.422471  
6 C -0.293066  
7 C -0.338629  
8 H 0.081359  
9 H 0.094986  
10 O -0.466528  
11 C 0.217604  
12 O -0.466424  
13 H 0.127517  
14 H 0.116764  
15 H 0.114183  
16 O -0.321612  
17 C 0.035973  
18 C -0.065652  
19 N -0.076880  
20 C -0.306061  
21 H 0.136651  
22 H 0.122433  
23 H 0.110019  
24 H 0.108788  
25 H 0.088382  
26 H 0.108562  
27 H 0.106108  
28 H 0.062815  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.17306
2 - 2 - -19.17144
3 - 2 - -19.12477
4 - 2 - -14.31549
5 - 2 - -10.2944
6 - 2 - -10.25122
7 - 2 - -10.23673
8 - 2 - -10.23505
9 - 2 - -10.21841
10 - 2 - -10.20198
11 - 2 - -10.19336
12 - 2 - -10.18083
13 - 2 - -10.17953
14 - 2 - -10.17759
15 - 2 - -10.17696
16 - 2 - -1.13337
17 - 2 - -1.05254
18 - 2 - -1.04181
19 - 2 - -0.91973
20 - 2 - -0.86928
21 - 2 - -0.79042
22 - 2 - -0.76212
23 - 2 - -0.7484
24 - 2 - -0.70957
25 - 2 - -0.68065
26 - 2 - -0.63597
27 - 2 - -0.62993
28 - 2 - -0.61582
29 - 2 - -0.59059
30 - 2 - -0.53696
31 - 2 - -0.53013
32 - 2 - -0.5253
33 - 2 - -0.51115
34 - 2 - -0.50376
35 - 2 - -0.47901
36 - 2 - -0.46229
37 - 2 - -0.45294
38 - 2 - -0.44956
39 - 2 - -0.43823
40 - 2 - -0.4233
41 - 2 - -0.41534
42 - 2 - -0.4008
43 - 2 - -0.3968
44 - 2 - -0.39359
45 - 2 - -0.3884
46 - 2 - -0.37456
47 - 2 - -0.37393
48 - 2 - -0.36878
49 - 2 - -0.35454
50 - 2 - -0.33138
51 - 2 - -0.32127
52 - 2 - -0.26675
53 - 2 - -0.2501
54 - 2 - -0.23479
55 - 2 - -0.21783
56 - 0 - -0.01832
57 - 0 - -0.00386
58 - 0 - 0.00191
59 - 0 - 0.01024
60 - 0 - 0.01555
61 - 0 - 0.02017
62 - 0 - 0.02573
63 - 0 - 0.02964
64 - 0 - 0.0377
65 - 0 - 0.03916
66 - 0 - 0.04278
67 - 0 - 0.04531
68 - 0 - 0.05485
69 - 0 - 0.06017
70 - 0 - 0.06398
71 - 0 - 0.07175
72 - 0 - 0.07431
73 - 0 - 0.08044
74 - 0 - 0.08538
75 - 0 - 0.09407
76 - 0 - 0.09612
77 - 0 - 0.10315
78 - 0 - 0.11003
79 - 0 - 0.11394
80 - 0 - 0.11869
81 - 0 - 0.12731
82 - 0 - 0.13036
83 - 0 - 0.13155
84 - 0 - 0.13733
85 - 0 - 0.14385
86 - 0 - 0.14695
87 - 0 - 0.14847
88 - 0 - 0.1526
89 - 0 - 0.15645
90 - 0 - 0.16355
91 - 0 - 0.1689
92 - 0 - 0.17226
93 - 0 - 0.17553
94 - 0 - 0.18021
95 - 0 - 0.18192
96 - 0 - 0.18796
97 - 0 - 0.19094
98 - 0 - 0.19345
99 - 0 - 0.19862
100 - 0 - 0.19948
101 - 0 - 0.20521
102 - 0 - 0.20729
103 - 0 - 0.21143
104 - 0 - 0.21443
105 - 0 - 0.22001
106 - 0 - 0.22551
107 - 0 - 0.22874
108 - 0 - 0.23573
109 - 0 - 0.23638
110 - 0 - 0.2373
111 - 0 - 0.24718
112 - 0 - 0.25299
113 - 0 - 0.25686
114 - 0 - 0.25928
115 - 0 - 0.26395
116 - 0 - 0.27235
117 - 0 - 0.27367
118 - 0 - 0.2817
119 - 0 - 0.2878
120 - 0 - 0.28976
121 - 0 - 0.29415
122 - 0 - 0.29603
123 - 0 - 0.29837
124 - 0 - 0.30432
125 - 0 - 0.30785
126 - 0 - 0.31164
127 - 0 - 0.31642
128 - 0 - 0.32138
129 - 0 - 0.3264
130 - 0 - 0.32858
131 - 0 - 0.33812
132 - 0 - 0.34331
133 - 0 - 0.34554
134 - 0 - 0.35576
135 - 0 - 0.36339
136 - 0 - 0.3762
137 - 0 - 0.3772
138 - 0 - 0.38814
139 - 0 - 0.40202
140 - 0 - 0.40533
141 - 0 - 0.40999
142 - 0 - 0.43093
143 - 0 - 0.4372
144 - 0 - 0.45387
145 - 0 - 0.46173
146 - 0 - 0.46697
147 - 0 - 0.46992
148 - 0 - 0.48143
149 - 0 - 0.48928
150 - 0 - 0.49608
151 - 0 - 0.5043
152 - 0 - 0.51269
153 - 0 - 0.51878
154 - 0 - 0.52503
155 - 0 - 0.53492
156 - 0 - 0.53556
157 - 0 - 0.55017
158 - 0 - 0.55283
159 - 0 - 0.56473
160 - 0 - 0.57097
161 - 0 - 0.58447
162 - 0 - 0.58845
163 - 0 - 0.5982
164 - 0 - 0.60358
165 - 0 - 0.61006
166 - 0 - 0.61914
167 - 0 - 0.62696
168 - 0 - 0.63745
169 - 0 - 0.64308
170 - 0 - 0.64588
171 - 0 - 0.64882
172 - 0 - 0.66138
173 - 0 - 0.66313
174 - 0 - 0.66777
175 - 0 - 0.67051
176 - 0 - 0.68303
177 - 0 - 0.68559
178 - 0 - 0.69224
179 - 0 - 0.69891
180 - 0 - 0.70113
181 - 0 - 0.70635
182 - 0 - 0.71401
183 - 0 - 0.71873
184 - 0 - 0.72419
185 - 0 - 0.73137
186 - 0 - 0.7394
187 - 0 - 0.74592
188 - 0 - 0.75562
189 - 0 - 0.76269
190 - 0 - 0.77527
191 - 0 - 0.78532
192 - 0 - 0.79851
193 - 0 - 0.80459
194 - 0 - 0.81308
195 - 0 - 0.82094
196 - 0 - 0.82435
197 - 0 - 0.83697
198 - 0 - 0.84853
199 - 0 - 0.85812
200 - 0 - 0.86404
201 - 0 - 0.87506
202 - 0 - 0.89176
203 - 0 - 0.89982
204 - 0 - 0.90821
205 - 0 - 0.91421
206 - 0 - 0.93898
207 - 0 - 0.942
208 - 0 - 0.95281
209 - 0 - 0.96487
210 - 0 - 0.97811
211 - 0 - 0.98696
212 - 0 - 1.00641
213 - 0 - 1.01444
214 - 0 - 1.02205
215 - 0 - 1.02899
216 - 0 - 1.03914
217 - 0 - 1.05155
218 - 0 - 1.05878
219 - 0 - 1.07191
220 - 0 - 1.07991
221 - 0 - 1.09443
222 - 0 - 1.10473
223 - 0 - 1.11444
224 - 0 - 1.13065
225 - 0 - 1.13634
226 - 0 - 1.14294
227 - 0 - 1.1511
228 - 0 - 1.15453
229 - 0 - 1.17341
230 - 0 - 1.19199
231 - 0 - 1.19634
232 - 0 - 1.19817
233 - 0 - 1.205
234 - 0 - 1.2194
235 - 0 - 1.22604
236 - 0 - 1.22938
237 - 0 - 1.23792
238 - 0 - 1.2448
239 - 0 - 1.2595
240 - 0 - 1.26914
241 - 0 - 1.28375
242 - 0 - 1.2993
243 - 0 - 1.30969
244 - 0 - 1.31459
245 - 0 - 1.33116
246 - 0 - 1.33297
247 - 0 - 1.34671
248 - 0 - 1.3661
249 - 0 - 1.368
250 - 0 - 1.37255
251 - 0 - 1.38521
252 - 0 - 1.3872
253 - 0 - 1.42145
254 - 0 - 1.42465
255 - 0 - 1.44087
256 - 0 - 1.44728
257 - 0 - 1.46727
258 - 0 - 1.47907
259 - 0 - 1.49624
260 - 0 - 1.50166
261 - 0 - 1.51859
262 - 0 - 1.52622
263 - 0 - 1.55195
264 - 0 - 1.57231
265 - 0 - 1.58502
266 - 0 - 1.58634
267 - 0 - 1.61965
268 - 0 - 1.63863
269 - 0 - 1.64985
270 - 0 - 1.66343
271 - 0 - 1.67701
272 - 0 - 1.70374
273 - 0 - 1.71767
274 - 0 - 1.72964
275 - 0 - 1.74619
276 - 0 - 1.75187
277 - 0 - 1.75478
278 - 0 - 1.78565
279 - 0 - 1.79854
280 - 0 - 1.80833
281 - 0 - 1.8256
282 - 0 - 1.83628
283 - 0 - 1.8512
284 - 0 - 1.85626
285 - 0 - 1.86707
286 - 0 - 1.87924
287 - 0 - 1.89659
288 - 0 - 1.92336
289 - 0 - 1.95439
290 - 0 - 1.95962
291 - 0 - 1.97844
292 - 0 - 1.98135
293 - 0 - 1.99353
294 - 0 - 2.00215
295 - 0 - 2.02106
296 - 0 - 2.05919
297 - 0 - 2.06591
298 - 0 - 2.10334
299 - 0 - 2.13096
300 - 0 - 2.161
301 - 0 - 2.1868
302 - 0 - 2.199
303 - 0 - 2.20882
304 - 0 - 2.21551
305 - 0 - 2.22679
306 - 0 - 2.24536
307 - 0 - 2.24776
308 - 0 - 2.26509
309 - 0 - 2.27485
310 - 0 - 2.28854
311 - 0 - 2.31209
312 - 0 - 2.3268
313 - 0 - 2.36324
314 - 0 - 2.36677
315 - 0 - 2.37489
316 - 0 - 2.38771
317 - 0 - 2.40081
318 - 0 - 2.42092
319 - 0 - 2.42814
320 - 0 - 2.43867
321 - 0 - 2.46449
322 - 0 - 2.47234
323 - 0 - 2.4835
324 - 0 - 2.51429
325 - 0 - 2.53028
326 - 0 - 2.5516
327 - 0 - 2.58585
328 - 0 - 2.60666
329 - 0 - 2.61313
330 - 0 - 2.6385
331 - 0 - 2.6455
332 - 0 - 2.67515
333 - 0 - 2.70594
334 - 0 - 2.72367
335 - 0 - 2.73168
336 - 0 - 2.76578
337 - 0 - 2.78281
338 - 0 - 2.78945
339 - 0 - 2.81108
340 - 0 - 2.81897
341 - 0 - 2.8579
342 - 0 - 2.87356
343 - 0 - 2.88952
344 - 0 - 2.91995
345 - 0 - 2.92777
346 - 0 - 2.93623
347 - 0 - 2.94757
348 - 0 - 2.96628
349 - 0 - 2.99515
350 - 0 - 3.02589
351 - 0 - 3.07178
352 - 0 - 3.0824
353 - 0 - 3.10917
354 - 0 - 3.12073
355 - 0 - 3.13669
356 - 0 - 3.16752
357 - 0 - 3.18151
358 - 0 - 3.19569
359 - 0 - 3.22886
360 - 0 - 3.24539
361 - 0 - 3.2542
362 - 0 - 3.28226
363 - 0 - 3.28881
364 - 0 - 3.29665
365 - 0 - 3.30554
366 - 0 - 3.31786
367 - 0 - 3.32848
368 - 0 - 3.33915
369 - 0 - 3.34732
370 - 0 - 3.35762
371 - 0 - 3.35975
372 - 0 - 3.37025
373 - 0 - 3.38907
374 - 0 - 3.40433
375 - 0 - 3.41325
376 - 0 - 3.41892
377 - 0 - 3.42497
378 - 0 - 3.44312
379 - 0 - 3.45912
380 - 0 - 3.48325
381 - 0 - 3.50278
382 - 0 - 3.50826
383 - 0 - 3.51755
384 - 0 - 3.52958
385 - 0 - 3.53658
386 - 0 - 3.55692
387 - 0 - 3.57637
388 - 0 - 3.57932
389 - 0 - 3.58269
390 - 0 - 3.60139
391 - 0 - 3.6143
392 - 0 - 3.63047
393 - 0 - 3.64658
394 - 0 - 3.65016
395 - 0 - 3.65834
396 - 0 - 3.66371
397 - 0 - 3.68189
398 - 0 - 3.69225
399 - 0 - 3.69864
400 - 0 - 3.70569
401 - 0 - 3.73116
402 - 0 - 3.76129
403 - 0 - 3.77332
404 - 0 - 3.78096
405 - 0 - 3.81082
406 - 0 - 3.81932
407 - 0 - 3.83986
408 - 0 - 3.85959
409 - 0 - 3.87977
410 - 0 - 3.89246
411 - 0 - 3.91185
412 - 0 - 3.9604
413 - 0 - 3.96756
414 - 0 - 3.99992
415 - 0 - 4.03277
416 - 0 - 4.06624
417 - 0 - 4.077
418 - 0 - 4.08915
419 - 0 - 4.1451
420 - 0 - 4.16076
421 - 0 - 4.17476
422 - 0 - 4.18075
423 - 0 - 4.20617
424 - 0 - 4.23844
425 - 0 - 4.27106
426 - 0 - 4.3123
427 - 0 - 4.32202
428 - 0 - 4.34836
429 - 0 - 4.44597
430 - 0 - 4.51184
431 - 0 - 4.52531
432 - 0 - 4.66577
433 - 0 - 4.79914
434 - 0 - 4.85115
435 - 0 - 4.97481
436 - 0 - 5.03022
437 - 0 - 5.0689
438 - 0 - 5.07741
439 - 0 - 5.15497
440 - 0 - 5.24128
441 - 0 - 5.27735
442 - 0 - 5.30028
443 - 0 - 5.33833
444 - 0 - 5.41864
445 - 0 - 5.46995
446 - 0 - 5.52893
447 - 0 - 5.57769
448 - 0 - 5.66737
449 - 0 - 5.69991
450 - 0 - 5.76366
451 - 0 - 5.94501
452 - 0 - 6.95715
453 - 0 - 6.97197
454 - 0 - 7.00839
455 - 0 - 7.06245
456 - 0 - 7.06948
457 - 0 - 7.10117
458 - 0 - 7.12337
459 - 0 - 7.15397
460 - 0 - 7.18304
461 - 0 - 7.3018
462 - 0 - 7.31712
463 - 0 - 7.3499
464 - 0 - 7.45013
465 - 0 - 7.51908
466 - 0 - 7.53097
467 - 0 - 23.70048
468 - 0 - 23.89471
469 - 0 - 23.92435
470 - 0 - 23.96645
471 - 0 - 24.04742
472 - 0 - 24.067
473 - 0 - 24.10947
474 - 0 - 24.12735
475 - 0 - 24.16488
476 - 0 - 24.21184
477 - 0 - 24.25986
478 - 0 - 35.59839
479 - 0 - 50.0241
480 - 0 - 50.05943
481 - 0 - 50.09607
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.32741  
2 C -0.07253  
3 C -0.21879  
4 C 0.26861  
5 C 0.27184  
6 C -0.24888  
7 C -0.19196  
8 H 0.20744  
9 H 0.22060  
10 O -0.54816  
11 C 0.31157  
12 O -0.54788  
13 H 0.16823  
14 H 0.14949  
15 H 0.22870  
16 O -0.60543  
17 C -0.02147  
18 C -0.19370  
19 N -0.57382  
20 C -0.35537  
21 H 0.20389  
22 H 0.19537  
23 H 0.16371  
24 H 0.20159  
25 H 0.16535  
26 H 0.17058  
27 H 0.17567  
28 H 0.14794  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999053260 - -10.121884973
2 C1 Val(2S) 0.905104562 - -0.191540465
3 C1 Ryd(3S) 0.003589987 - 1.210365441
4 C1 Ryd(4S) 0.000053476 - 3.390891006
5 C1 Ryd(5S) 0.000014652 - 20.808926139
6 C1 Val(2p) 1.005216612 - -0.084838732
7 C1 Ryd(3p) 0.002880044 - 1.049288372
8 C1 Ryd(4p) 0.000228415 - 1.320004824
9 C1 Ryd(5p) 0.000104114 - 2.356072330
10 C1 Val(2p) 0.993170228 - -0.087248502
11 C1 Ryd(3p) 0.007368777 - 1.086553413
12 C1 Ryd(4p) 0.000149627 - 1.423043697
13 C1 Ryd(5p) 0.000098960 - 2.412341729
14 C1 Val(2p) 0.740603848 - -0.060401662
15 C1 Ryd(3p) 0.005875420 - 0.802729739
16 C1 Ryd(4p) 0.000285079 - 1.475447444
17 C1 Ryd(5p) 0.000128821 - 2.308859174
18 C1 Ryd(3d) 0.000995653 - 2.121274624
19 C1 Ryd(4d) 0.000365919 - 3.220777880
20 C1 Ryd(3d) 0.001428214 - 2.047895609
21 C1 Ryd(4d) 0.000271505 - 3.018272477
22 C1 Ryd(3d) 0.001462346 - 2.178628176
23 C1 Ryd(4d) 0.000196222 - 3.190252517
24 C1 Ryd(3d) 0.002030350 - 2.179631021
25 C1 Ryd(4d) 0.000190743 - 3.313365518
26 C1 Ryd(3d) 0.001438487 - 2.132916213
27 C1 Ryd(4d) 0.000283342 - 3.247031531
28 C2 Cor(1S) 1.998969899 - -10.032110733
29 C2 Val(2S) 0.884564492 - -0.137067739
30 C2 Ryd(4S) 0.001609913 - 1.095580271
31 C2 Ryd(3S) 0.000073424 - 0.946130946
32 C2 Ryd(5S) 0.000018133 - 22.095187405
33 C2 Val(2p) 1.050692050 - -0.053819936
34 C2 Ryd(4p) 0.006506052 - 1.347794153
35 C2 Ryd(3p) 0.000049943 - 0.850080435
36 C2 Ryd(5p) 0.000090063 - 3.670348741
37 C2 Val(2p) 1.077746416 - -0.057082245
38 C2 Ryd(4p) 0.004128583 - 1.174439426
39 C2 Ryd(3p) 0.000136835 - 0.913605767
40 C2 Ryd(5p) 0.000134872 - 3.614640971
41 C2 Val(2p) 1.039434484 - -0.098150034
42 C2 Ryd(3p) 0.002806311 - 0.682462653
43 C2 Ryd(4p) 0.000141624 - 0.687860836
44 C2 Ryd(5p) 0.000028682 - 2.917915382
45 C2 Ryd(3d) 0.000651042 - 2.192894951
46 C2 Ryd(4d) 0.000703249 - 3.739886946
47 C2 Ryd(3d) 0.000437320 - 1.331240830
48 C2 Ryd(4d) 0.000227552 - 3.517282296
49 C2 Ryd(3d) 0.000448827 - 1.469354018
50 C2 Ryd(4d) 0.000330732 - 3.461261634
51 C2 Ryd(3d) 0.000719230 - 2.173270152
52 C2 Ryd(4d) 0.000721708 - 3.602388833
53 C2 Ryd(3d) 0.001055524 - 1.766258873
54 C2 Ryd(4d) 0.000099900 - 3.569840415
55 C3 Cor(1S) 1.998917588 - -10.026058460
56 C3 Val(2S) 0.933787754 - -0.149462641
57 C3 Ryd(4S) 0.001498809 - 1.846296372
58 C3 Ryd(3S) 0.000045872 - 1.609094072
59 C3 Ryd(5S) 0.000020779 - 20.317703255
60 C3 Val(2p) 1.078206838 - -0.054361686
61 C3 Ryd(4p) 0.004844413 - 1.283774019
62 C3 Ryd(3p) 0.000094783 - 1.065098979
63 C3 Ryd(5p) 0.000171772 - 3.156139728
64 C3 Val(2p) 1.164092250 - -0.063947381
65 C3 Ryd(4p) 0.004819587 - 1.314557607
66 C3 Ryd(3p) 0.000192732 - 0.857757641
67 C3 Ryd(5p) 0.000110764 - 2.984730872
68 C3 Val(2p) 1.024042425 - -0.104782048
69 C3 Ryd(3p) 0.001728851 - 0.671688230
70 C3 Ryd(4p) 0.000395259 - 0.681900062
71 C3 Ryd(5p) 0.000022662 - 2.706959733
72 C3 Ryd(3d) 0.000676888 - 1.987927606
73 C3 Ryd(4d) 0.000474797 - 3.750276248
74 C3 Ryd(3d) 0.000638169 - 1.400359003
75 C3 Ryd(4d) 0.000149342 - 3.259393650
76 C3 Ryd(3d) 0.000781468 - 1.418775302
77 C3 Ryd(4d) 0.000080257 - 3.255033360
78 C3 Ryd(3d) 0.001141740 - 2.397413576
79 C3 Ryd(4d) 0.000376344 - 3.799219657
80 C3 Ryd(3d) 0.001415848 - 1.882582078
81 C3 Ryd(4d) 0.000060279 - 3.426539929
82 C4 Cor(1S) 1.998638860 - -10.097762998
83 C4 Val(2S) 0.824851357 - -0.132503075
84 C4 Ryd(3S) 0.000862681 - 1.850425003
85 C4 Ryd(4S) 0.000051055 - 7.780690350
86 C4 Ryd(5S) 0.000022909 - 12.664893651
87 C4 Val(2p) 1.003970634 - -0.060696265
88 C4 Ryd(4p) 0.003213225 - 1.611776681
89 C4 Ryd(3p) 0.000248832 - 1.448412578
90 C4 Ryd(5p) 0.000168886 - 2.316377242
91 C4 Val(2p) 0.867630088 - -0.060476785
92 C4 Ryd(3p) 0.008088785 - 1.264633792
93 C4 Ryd(4p) 0.000106292 - 1.417950360
94 C4 Ryd(5p) 0.000118070 - 2.507815953
95 C4 Val(2p) 1.014359504 - -0.122725101
96 C4 Ryd(3p) 0.001102558 - 0.702416331
97 C4 Ryd(4p) 0.000337235 - 1.280879032
98 C4 Ryd(5p) 0.000037286 - 2.001106631
99 C4 Ryd(3d) 0.001096890 - 2.432646103
100 C4 Ryd(4d) 0.000710749 - 3.790912682
101 C4 Ryd(3d) 0.001195931 - 1.650064368
102 C4 Ryd(4d) 0.000173076 - 3.169445683
103 C4 Ryd(3d) 0.001301380 - 1.770162103
104 C4 Ryd(4d) 0.000165867 - 3.116608474
105 C4 Ryd(3d) 0.001073565 - 2.649839499
106 C4 Ryd(4d) 0.000440883 - 3.816219459
107 C4 Ryd(3d) 0.001236607 - 2.272711330
108 C4 Ryd(4d) 0.000185877 - 3.379776106
109 C5 Cor(1S) 1.998639312 - -10.099358615
110 C5 Val(2S) 0.826528937 - -0.135172451
111 C5 Ryd(3S) 0.000926230 - 1.573944356
112 C5 Ryd(4S) 0.000069085 - 5.442983508
113 C5 Ryd(5S) 0.000017918 - 15.604350887
114 C5 Val(2p) 0.754538243 - -0.044691640
115 C5 Ryd(4p) 0.007260670 - 1.264897850
116 C5 Ryd(3p) 0.000155824 - 0.907804999
117 C5 Ryd(5p) 0.000111597 - 3.265853793
118 C5 Val(2p) 1.100886881 - -0.080575547
119 C5 Ryd(4p) 0.003993974 - 1.469938971
120 C5 Ryd(3p) 0.000201518 - 0.734535643
121 C5 Ryd(5p) 0.000248023 - 2.823932822
122 C5 Val(2p) 1.025228155 - -0.125085586
123 C5 Ryd(4p) 0.001175677 - 0.718135436
124 C5 Ryd(3p) 0.000372077 - 0.576434465
125 C5 Ryd(5p) 0.000041574 - 2.640035321
126 C5 Ryd(3d) 0.001289341 - 2.560575173
127 C5 Ryd(4d) 0.000352939 - 3.787041085
128 C5 Ryd(3d) 0.001791942 - 1.667324850
129 C5 Ryd(4d) 0.000151832 - 3.079976256
130 C5 Ryd(3d) 0.000865637 - 1.833422545
131 C5 Ryd(4d) 0.000246381 - 3.181240944
132 C5 Ryd(3d) 0.000898454 - 2.314316419
133 C5 Ryd(4d) 0.000793371 - 3.758066731
134 C5 Ryd(3d) 0.001147614 - 2.182636501
135 C5 Ryd(4d) 0.000231026 - 3.381689984
136 C6 Cor(1S) 1.999039122 - -10.032647416
137 C6 Val(2S) 0.941886529 - -0.164039673
138 C6 Ryd(4S) 0.001643483 - 1.406287160
139 C6 Ryd(3S) 0.000069452 - 1.056192031
140 C6 Ryd(5S) 0.000012771 - 21.123204991
141 C6 Val(2p) 1.095066093 - -0.059662406
142 C6 Ryd(4p) 0.004749733 - 1.056539172
143 C6 Ryd(3p) 0.000282877 - 0.672709090
144 C6 Ryd(5p) 0.000147947 - 3.248267620
145 C6 Val(2p) 1.137715335 - -0.069034268
146 C6 Ryd(4p) 0.004479260 - 1.241921544
147 C6 Ryd(3p) 0.000247741 - 0.628491971
148 C6 Ryd(5p) 0.000119863 - 3.152487159
149 C6 Val(2p) 1.055921032 - -0.111413520
150 C6 Ryd(4p) 0.001680721 - 0.590172729
151 C6 Ryd(3p) 0.000473657 - 0.438714314
152 C6 Ryd(5p) 0.000031733 - 2.757001070
153 C6 Ryd(3d) 0.000799713 - 2.138415987
154 C6 Ryd(4d) 0.000708553 - 3.657474073
155 C6 Ryd(3d) 0.000263922 - 1.424923834
156 C6 Ryd(4d) 0.000210500 - 3.163767028
157 C6 Ryd(3d) 0.000909140 - 1.474595565
158 C6 Ryd(4d) 0.000070890 - 3.189027399
159 C6 Ryd(3d) 0.000652515 - 2.091110177
160 C6 Ryd(4d) 0.000329156 - 3.644731830
161 C6 Ryd(3d) 0.001335702 - 1.803967859
162 C6 Ryd(4d) 0.000037200 - 3.333482307
163 C7 Cor(1S) 1.999071918 - -10.028687431
164 C7 Val(2S) 0.935763038 - -0.158184659
165 C7 Ryd(3S) 0.000771954 - 1.588823278
166 C7 Ryd(4S) 0.000095458 - 2.219270109
167 C7 Ryd(5S) 0.000020080 - 19.977955428
168 C7 Val(2p) 1.076503007 - -0.049296106
169 C7 Ryd(4p) 0.004302348 - 1.073685205
170 C7 Ryd(3p) 0.000330526 - 0.557214702
171 C7 Ryd(5p) 0.000123585 - 3.530403095
172 C7 Val(2p) 1.135787397 - -0.056936280
173 C7 Ryd(4p) 0.004905071 - 1.002466652
174 C7 Ryd(3p) 0.000266998 - 0.596828776
175 C7 Ryd(5p) 0.000066622 - 3.411950592
176 C7 Val(2p) 1.026851743 - -0.105277848
177 C7 Ryd(4p) 0.001363311 - 0.595595874
178 C7 Ryd(3p) 0.000515191 - 0.366357465
179 C7 Ryd(5p) 0.000036366 - 2.878178860
180 C7 Ryd(3d) 0.000775815 - 2.013580270
181 C7 Ryd(4d) 0.000691833 - 3.705549062
182 C7 Ryd(3d) 0.000498886 - 1.335346397
183 C7 Ryd(4d) 0.000198479 - 3.256988865
184 C7 Ryd(3d) 0.000566287 - 1.364578289
185 C7 Ryd(4d) 0.000104229 - 3.277869857
186 C7 Ryd(3d) 0.000705629 - 2.053576360
187 C7 Ryd(4d) 0.000406207 - 3.689893283
188 C7 Ryd(3d) 0.001196871 - 1.669936802
189 C7 Ryd(4d) 0.000040911 - 3.406168063
190 H8 Val(1S) 0.791001187 - 0.049188829
191 H8 Ryd(3S) 0.000734257 - 1.654662084
192 H8 Ryd(2S) 0.000157591 - 1.527111732
193 H8 Ryd(2p) 0.000130833 - 2.715780313
194 H8 Ryd(2p) 0.000301476 - 2.796367188
195 H8 Ryd(2p) 0.000231281 - 2.036703113
196 H9 Val(1S) 0.777688873 - 0.042496488
197 H9 Ryd(2S) 0.000834111 - 1.320401797
198 H9 Ryd(3S) 0.000173908 - 1.679971737
199 H9 Ryd(2p) 0.000141621 - 2.691000345
200 H9 Ryd(2p) 0.000325517 - 2.781800840
201 H9 Ryd(2p) 0.000232227 - 2.036148504
202 O10 Cor(1S) 1.999741050 - -18.966180130
203 O10 Val(2S) 1.619670318 - -0.898639570
204 O10 Ryd(4S) 0.002828035 - 1.627925175
205 O10 Ryd(3S) 0.000032060 - 1.262101520
206 O10 Ryd(5S) 0.000000573 - 49.444384300
207 O10 Val(2p) 1.551449573 - -0.338068947
208 O10 Ryd(3p) 0.002051206 - 0.783546078
209 O10 Ryd(4p) 0.000816181 - 0.868025573
210 O10 Ryd(5p) 0.000070417 - 5.030752546
211 O10 Val(2p) 1.555429620 - -0.327640660
212 O10 Ryd(3p) 0.002316376 - 1.008798988
213 O10 Ryd(4p) 0.000684841 - 1.069554486
214 O10 Ryd(5p) 0.000023932 - 5.003225938
215 O10 Val(2p) 1.797566534 - -0.328919124
216 O10 Ryd(3p) 0.001440426 - 0.603308217
217 O10 Ryd(4p) 0.000794581 - 0.824735244
218 O10 Ryd(5p) 0.000010861 - 4.947646943
219 O10 Ryd(3d) 0.002358968 - 1.999867940
220 O10 Ryd(4d) 0.000065082 - 7.072262690
221 O10 Ryd(3d) 0.002185827 - 1.788731751
222 O10 Ryd(4d) 0.000041440 - 6.930135505
223 O10 Ryd(3d) 0.002278330 - 1.848586640
224 O10 Ryd(4d) 0.000027887 - 6.950638939
225 O10 Ryd(3d) 0.004071533 - 2.245133370
226 O10 Ryd(4d) 0.000043681 - 7.126626128
227 O10 Ryd(3d) 0.002140263 - 1.806151600
228 O10 Ryd(4d) 0.000023313 - 6.921985303
229 C11 Cor(1S) 1.999304076 - -10.184001937
230 C11 Val(2S) 1.008028721 - -0.285760054
231 C11 Ryd(4S) 0.001950646 - 0.983898384
232 C11 Ryd(3S) 0.000084527 - 0.747506971
233 C11 Ryd(5S) 0.000009434 - 23.505600391
234 C11 Val(2p) 0.837209180 - -0.112775455
235 C11 Ryd(4p) 0.003137939 - 0.978472905
236 C11 Ryd(3p) 0.000116948 - 0.768574926
237 C11 Ryd(5p) 0.000066707 - 2.019497792
238 C11 Val(2p) 0.722166550 - -0.096829873
239 C11 Ryd(4p) 0.005619557 - 0.942520338
240 C11 Ryd(3p) 0.000168545 - 0.913899479
241 C11 Ryd(5p) 0.000063369 - 2.175973224
242 C11 Val(2p) 1.099364719 - -0.128982030
243 C11 Ryd(4p) 0.001263392 - 0.908392388
244 C11 Ryd(3p) 0.000525258 - 0.835901259
245 C11 Ryd(5p) 0.000065055 - 2.158126277
246 C11 Ryd(3d) 0.001651476 - 2.182232137
247 C11 Ryd(4d) 0.000167391 - 2.968579965
248 C11 Ryd(3d) 0.001628828 - 1.909979948
249 C11 Ryd(4d) 0.000126543 - 2.720742501
250 C11 Ryd(3d) 0.001671590 - 1.985513544
251 C11 Ryd(4d) 0.000086941 - 2.789691748
252 C11 Ryd(3d) 0.001574003 - 2.158643789
253 C11 Ryd(4d) 0.000130277 - 2.944981196
254 C11 Ryd(3d) 0.002178516 - 2.102860742
255 C11 Ryd(4d) 0.000071802 - 2.966536881
256 O12 Cor(1S) 1.999741361 - -18.964756410
257 O12 Val(2S) 1.619700294 - -0.897077522
258 O12 Ryd(4S) 0.002593563 - 1.588551607
259 O12 Ryd(3S) 0.000033422 - 1.384890426
260 O12 Ryd(5S) 0.000000572 - 49.392436529
261 O12 Val(2p) 1.365422123 - -0.311898069
262 O12 Ryd(4p) 0.001406136 - 1.251308268
263 O12 Ryd(3p) 0.000692075 - 1.007078519
264 O12 Ryd(5p) 0.000024988 - 4.954901577
265 O12 Val(2p) 1.692558827 - -0.350116855
266 O12 Ryd(3p) 0.002118603 - 0.748935589
267 O12 Ryd(4p) 0.000951742 - 0.826241069
268 O12 Ryd(5p) 0.000077953 - 5.079001060
269 O12 Val(2p) 1.846749107 - -0.327807377
270 O12 Ryd(3p) 0.001947461 - 0.638762237
271 O12 Ryd(4p) 0.000568973 - 0.729985907
272 O12 Ryd(5p) 0.000007296 - 4.962894126
273 O12 Ryd(3d) 0.004580870 - 2.277707994
274 O12 Ryd(4d) 0.000038334 - 7.165692607
275 O12 Ryd(3d) 0.000236025 - 1.781722381
276 O12 Ryd(4d) 0.000047095 - 6.923154546
277 O12 Ryd(3d) 0.003271132 - 1.778088158
278 O12 Ryd(4d) 0.000027745 - 6.916627058
279 O12 Ryd(3d) 0.002339616 - 2.040309493
280 O12 Ryd(4d) 0.000077129 - 7.084325164
281 O12 Ryd(3d) 0.002655883 - 1.820306552
282 O12 Ryd(4d) 0.000014091 - 6.919665279
283 H13 Val(1S) 0.830185645 - -0.014663277
284 H13 Ryd(2S) 0.000854180 - 0.516102398
285 H13 Ryd(3S) 0.000171308 - 2.263681564
286 H13 Ryd(2p) 0.000262936 - 2.611110965
287 H13 Ryd(2p) 0.000153413 - 2.414723525
288 H13 Ryd(2p) 0.000146385 - 2.254779236
289 H14 Val(1S) 0.848183239 - -0.021052487
290 H14 Ryd(2S) 0.001577199 - 0.659725176
291 H14 Ryd(3S) 0.000177959 - 2.161542445
292 H14 Ryd(2p) 0.000118646 - 2.218808769
293 H14 Ryd(2p) 0.000068520 - 2.147279028
294 H14 Ryd(2p) 0.000388983 - 2.834425312
295 H15 Val(1S) 0.766223060 - 0.058148877
296 H15 Ryd(2S) 0.004162116 - 0.639025838
297 H15 Ryd(3S) 0.000337040 - 2.316014544
298 H15 Ryd(2p) 0.000116362 - 2.753087957
299 H15 Ryd(2p) 0.000234720 - 2.885768051
300 H15 Ryd(2p) 0.000223682 - 2.094168996
301 O16 Cor(1S) 1.999767224 - -18.923042682
302 O16 Val(2S) 1.629723355 - -0.859464809
303 O16 Ryd(4S) 0.002309735 - 1.654103226
304 O16 Ryd(3S) 0.000097838 - 1.619674004
305 O16 Ryd(5S) 0.000000587 - 49.386325613
306 O16 Val(2p) 1.585485513 - -0.281884985
307 O16 Ryd(3p) 0.002468257 - 0.843886977
308 O16 Ryd(4p) 0.000921462 - 1.078041674
309 O16 Ryd(5p) 0.000020041 - 4.893299577
310 O16 Val(2p) 1.653064870 - -0.280970074
311 O16 Ryd(3p) 0.001974322 - 0.772621470
312 O16 Ryd(4p) 0.000648728 - 0.972376508
313 O16 Ryd(5p) 0.000017431 - 4.910514052
314 O16 Val(2p) 1.713975563 - -0.302767076
315 O16 Ryd(3p) 0.002763562 - 0.707957106
316 O16 Ryd(4p) 0.001013892 - 0.979451966
317 O16 Ryd(5p) 0.000056948 - 4.981432794
318 O16 Ryd(3d) 0.001483725 - 1.947344783
319 O16 Ryd(4d) 0.000028018 - 7.009108328
320 O16 Ryd(3d) 0.002900735 - 2.036220981
321 O16 Ryd(4d) 0.000034823 - 7.077736109
322 O16 Ryd(3d) 0.002876215 - 2.012906940
323 O16 Ryd(4d) 0.000037806 - 7.033491768
324 O16 Ryd(3d) 0.000873618 - 1.909604285
325 O16 Ryd(4d) 0.000053092 - 7.015199562
326 O16 Ryd(3d) 0.002793084 - 1.968313192
327 O16 Ryd(4d) 0.000040564 - 7.033488361
328 C17 Cor(1S) 1.999219062 - -10.092598731
329 C17 Val(2S) 1.016272249 - -0.241190189
330 C17 Ryd(4S) 0.001458216 - 1.067603707
331 C17 Ryd(3S) 0.000148626 - 0.746141796
332 C17 Ryd(5S) 0.000007989 - 23.296738657
333 C17 Val(2p) 0.874207602 - -0.073551130
334 C17 Ryd(4p) 0.004254250 - 0.862937479
335 C17 Ryd(3p) 0.000384571 - 0.722084501
336 C17 Ryd(5p) 0.000068524 - 2.484593710
337 C17 Val(2p) 1.071180087 - -0.090903490
338 C17 Ryd(4p) 0.001223304 - 0.852205887
339 C17 Ryd(3p) 0.000504913 - 0.692376412
340 C17 Ryd(5p) 0.000061329 - 2.423527594
341 C17 Val(2p) 1.041267663 - -0.091014220
342 C17 Ryd(4p) 0.003271833 - 0.931037968
343 C17 Ryd(3p) 0.000236358 - 0.726886526
344 C17 Ryd(5p) 0.000105782 - 2.341715993
345 C17 Ryd(3d) 0.001815252 - 1.926777752
346 C17 Ryd(4d) 0.000178472 - 3.145919716
347 C17 Ryd(3d) 0.001139587 - 1.942110403
348 C17 Ryd(4d) 0.000199164 - 3.141926885
349 C17 Ryd(3d) 0.000953556 - 1.856553087
350 C17 Ryd(4d) 0.000145160 - 3.024600484
351 C17 Ryd(3d) 0.001935018 - 1.864079058
352 C17 Ryd(4d) 0.000116224 - 3.029921095
353 C17 Ryd(3d) 0.000910352 - 1.876481843
354 C17 Ryd(4d) 0.000207521 - 3.029992019
355 C18 Cor(1S) 1.999295872 - -10.064962875
356 C18 Val(2S) 1.014585650 - -0.232798533
357 C18 Ryd(3S) 0.001451425 - 1.168477008
358 C18 Ryd(4S) 0.000083393 - 1.405061267
359 C18 Ryd(5S) 0.000007910 - 22.673103413
360 C18 Val(2p) 0.950208424 - -0.078707618
361 C18 Ryd(4p) 0.001999294 - 0.681572992
362 C18 Ryd(3p) 0.000263348 - 0.340851454
363 C18 Ryd(5p) 0.000094153 - 3.079987423
364 C18 Val(2p) 1.144785409 - -0.097676953
365 C18 Ryd(4p) 0.002370781 - 0.848037524
366 C18 Ryd(3p) 0.000758102 - 0.417154426
367 C18 Ryd(5p) 0.000096816 - 3.007272218
368 C18 Val(2p) 1.068085070 - -0.101924017
369 C18 Ryd(4p) 0.002684238 - 0.824291472
370 C18 Ryd(3p) 0.000347801 - 0.457992588
371 C18 Ryd(5p) 0.000131267 - 2.991740522
372 C18 Ryd(3d) 0.001524812 - 1.892428635
373 C18 Ryd(4d) 0.000176045 - 3.139350990
374 C18 Ryd(3d) 0.000944606 - 1.867874542
375 C18 Ryd(4d) 0.000172581 - 3.141876807
376 C18 Ryd(3d) 0.001148975 - 1.890450396
377 C18 Ryd(4d) 0.000087521 - 3.091759611
378 C18 Ryd(3d) 0.001204559 - 1.844856743
379 C18 Ryd(4d) 0.000100331 - 3.064734830
380 C18 Ryd(3d) 0.000925697 - 1.857851249
381 C18 Ryd(4d) 0.000167394 - 3.012781555
382 N19 Cor(1S) 1.999399743 - -14.147567998
383 N19 Val(2S) 1.294915041 - -0.528316227
384 N19 Ryd(3S) 0.008495901 - 0.871343295
385 N19 Ryd(4S) 0.000649185 - 2.013821509
386 N19 Ryd(5S) 0.000002221 - 34.886367434
387 N19 Val(2p) 1.368929380 - -0.212154023
388 N19 Ryd(4p) 0.002997223 - 1.038364148
389 N19 Ryd(3p) 0.001281330 - 0.613093765
390 N19 Ryd(5p) 0.000029498 - 4.071272948
391 N19 Val(2p) 1.590114429 - -0.223733585
392 N19 Ryd(4p) 0.005137729 - 0.955245492
393 N19 Ryd(3p) 0.000985767 - 0.530759443
394 N19 Ryd(5p) 0.000040514 - 4.010773132
395 N19 Val(2p) 1.287160289 - -0.213861822
396 N19 Ryd(4p) 0.002264577 - 1.150274455
397 N19 Ryd(3p) 0.001233656 - 0.596669381
398 N19 Ryd(5p) 0.000047013 - 4.100883259
399 N19 Ryd(3d) 0.001487388 - 1.524393801
400 N19 Ryd(4d) 0.000146760 - 5.057517135
401 N19 Ryd(3d) 0.001298235 - 1.665760157
402 N19 Ryd(4d) 0.000201705 - 5.162914964
403 N19 Ryd(3d) 0.002888633 - 1.836661963
404 N19 Ryd(4d) 0.000099365 - 5.182371781
405 N19 Ryd(3d) 0.002426499 - 1.671167795
406 N19 Ryd(4d) 0.000098135 - 5.113970929
407 N19 Ryd(3d) 0.001259004 - 1.657310719
408 N19 Ryd(4d) 0.000228309 - 5.141572152
409 C20 Cor(1S) 1.999345819 - -10.056202788
410 C20 Val(2S) 1.060990719 - -0.241733257
411 C20 Ryd(3S) 0.000903827 - 1.019590187
412 C20 Ryd(4S) 0.000045352 - 1.387488939
413 C20 Ryd(5S) 0.000005120 - 22.709208619
414 C20 Val(2p) 1.210459754 - -0.102535566
415 C20 Ryd(4p) 0.002011327 - 0.721067476
416 C20 Ryd(3p) 0.000251886 - 0.569200352
417 C20 Ryd(5p) 0.000032845 - 2.879844804
418 C20 Val(2p) 1.061033142 - -0.085691224
419 C20 Ryd(4p) 0.002485249 - 0.640038089
420 C20 Ryd(3p) 0.000396318 - 0.595354315
421 C20 Ryd(5p) 0.000030466 - 2.828268504
422 C20 Val(2p) 1.009059278 - -0.084984765
423 C20 Ryd(4p) 0.001743110 - 0.716033040
424 C20 Ryd(3p) 0.000233081 - 0.538556542
425 C20 Ryd(5p) 0.000064568 - 2.811752343
426 C20 Ryd(3d) 0.001013956 - 1.845906620
427 C20 Ryd(4d) 0.000069923 - 2.864385307
428 C20 Ryd(3d) 0.000848427 - 1.792818772
429 C20 Ryd(4d) 0.000087816 - 2.830857767
430 C20 Ryd(3d) 0.001781049 - 2.036340193
431 C20 Ryd(4d) 0.000022743 - 3.169122583
432 C20 Ryd(3d) 0.001044991 - 1.861222521
433 C20 Ryd(4d) 0.000055209 - 2.899208414
434 C20 Ryd(3d) 0.001266403 - 1.859882728
435 C20 Ryd(4d) 0.000092463 - 2.900426775
436 H21 Val(1S) 0.794811002 - 0.035486629
437 H21 Ryd(2S) 0.000597419 - 0.596571223
438 H21 Ryd(3S) 0.000213914 - 2.222982274
439 H21 Ryd(2p) 0.000225499 - 2.753423593
440 H21 Ryd(2p) 0.000132489 - 2.099020784
441 H21 Ryd(2p) 0.000132867 - 2.210963633
442 H22 Val(1S) 0.803394403 - 0.027862078
443 H22 Ryd(2S) 0.000576981 - 0.563224355
444 H22 Ryd(3S) 0.000182939 - 2.238620684
445 H22 Ryd(2p) 0.000136309 - 2.130324675
446 H22 Ryd(2p) 0.000086606 - 2.198071368
447 H22 Ryd(2p) 0.000249182 - 2.713405663
448 H23 Val(1S) 0.833282255 - 0.012066536
449 H23 Ryd(2S) 0.002268127 - 0.852274162
450 H23 Ryd(3S) 0.000220126 - 1.995956340
451 H23 Ryd(2p) 0.000140420 - 2.179400733
452 H23 Ryd(2p) 0.000255247 - 2.645882388
453 H23 Ryd(2p) 0.000119037 - 2.107421536
454 H24 Val(1S) 0.796577403 - 0.028958112
455 H24 Ryd(2S) 0.000948705 - 0.601532493
456 H24 Ryd(3S) 0.000296427 - 2.251871972
457 H24 Ryd(2p) 0.000152649 - 2.421089083
458 H24 Ryd(2p) 0.000186096 - 2.446307680
459 H24 Ryd(2p) 0.000245010 - 2.484388854
460 H25 Val(1S) 0.831728487 - 0.013327682
461 H25 Ryd(2S) 0.002120885 - 1.048935154
462 H25 Ryd(3S) 0.000197097 - 1.825906097
463 H25 Ryd(2p) 0.000224437 - 2.629803172
464 H25 Ryd(2p) 0.000240607 - 2.559073101
465 H25 Ryd(2p) 0.000138796 - 2.190949459
466 H26 Val(1S) 0.827211870 - 0.021722346
467 H26 Ryd(2S) 0.001277300 - 0.848918640
468 H26 Ryd(3S) 0.000346166 - 2.095842966
469 H26 Ryd(2p) 0.000066649 - 2.215084313
470 H26 Ryd(2p) 0.000385999 - 2.937375516
471 H26 Ryd(2p) 0.000127549 - 2.139030790
472 H27 Val(1S) 0.822302519 - 0.018402330
473 H27 Ryd(2S) 0.001169660 - 0.613418030
474 H27 Ryd(3S) 0.000252013 - 2.245771032
475 H27 Ryd(2p) 0.000261860 - 2.597629237
476 H27 Ryd(2p) 0.000076830 - 2.191201335
477 H27 Ryd(2p) 0.000269455 - 2.521888227
478 H28 Val(1S) 0.848752707 - 0.013534407
479 H28 Ryd(2S) 0.002555399 - 0.615326409
480 H28 Ryd(3S) 0.000203067 - 2.334223910
481 H28 Ryd(2p) 0.000149701 - 2.602404395
482 H28 Ryd(2p) 0.000293102 - 3.021150518
483 H28 Ryd(2p) 0.000102122 - 2.401865402

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(31.49%)p2.17(68.42%)d0.00(0.09%) 0.997072485 - -0.105534592
2 BD(1)C2(C1) 2s(30.94%)p2.23(69.00%)d0.00(0.06%) 1.010768778 - -0.104588663
3 BD(1)C1(O16) 1s(20.04%)p3.98(79.80%)d0.01(0.16%) 0.675122434 - -0.073985676
4 BD(1)O16(C1) 16s(29.37%)p2.40(70.42%)d0.01(0.21%) 1.355464073 - -0.443676451
5 BD(1)C1(N19) 1s(23.97%)p3.17(75.90%)d0.01(0.13%) 0.792239533 - -0.070139124
6 BD(1)N19(C1) 19s(27.57%)p2.62(72.25%)d0.01(0.18%) 1.229636115 - -0.293293381
7 BD(1)C1(H28) 1s(24.59%)p3.06(75.30%)d0.00(0.11%) 1.186444801 - -0.150448094
8 BD(1)H28(C1) 28s(99.97%)p0.00(0.03%) 0.848969735 - 0.017770017
9 BD(1)C2(C3) 2s(33.39%)p1.99(66.52%)d0.00(0.08%) 0.995372182 - -0.065943390
10 BD(1)C3(C2) 3s(35.72%)p1.80(64.18%)d0.00(0.10%) 0.992258568 - -0.054070433
11 BD(1)C2(C7) 2s(35.57%)p1.81(64.36%)d0.00(0.07%) 1.011609050 - -0.065413202
12 BD(1)C7(C2) 7s(36.63%)p1.73(63.27%)d0.00(0.10%) 0.982791703 - -0.049767191
13 BD(2)C2(C7) 2s(0.01%)p1.00(99.97%)d0.00(0.02%) 1.037702566 - -0.101287100
14 BD(2)C7(C2) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.017977637 - -0.109893774
15 BD(1)C3(C4) 3s(34.29%)p1.91(65.58%)d0.00(0.13%) 0.972837614 - -0.052493704
16 BD(1)C4(C3) 4s(41.75%)p1.39(58.20%)d0.00(0.04%) 1.019936092 - -0.084457678
17 BD(2)C3(C4) 3s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.015661824 - -0.108330140
18 BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.026433719 - -0.127378615
19 BD(1)C3(H15) 3s(29.81%)p2.35(70.13%)d0.00(0.06%) 1.225746777 - -0.139690260
20 BD(1)H15(C3) 15s(99.97%)p0.00(0.03%) 0.766439795 - 0.062002328
21 BD(1)C4(C5) 4s(34.43%)p1.90(65.48%)d0.00(0.09%) 1.006017633 - -0.081906073
22 BD(1)C5(C4) 5s(34.54%)p1.89(65.37%)d0.00(0.09%) 1.006573188 - -0.081967845
23 BD(1)C4(O12) 4s(23.49%)p3.25(76.37%)d0.01(0.14%) 0.665486575 - -0.069003505
24 BD(1)O12(C4) 12s(31.60%)p2.16(68.16%)d0.01(0.24%) 1.350286507 - -0.487342271
25 BD(1)C5(C6) 5s(41.53%)p1.41(58.42%)d0.00(0.05%) 1.022573155 - -0.090330296
26 BD(1)C6(C5) 6s(34.27%)p1.91(65.59%)d0.00(0.13%) 0.972277003 - -0.057976075
27 BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.019486595 - -0.128422030
28 BD(2)C6(C5) 6s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.050768471 - -0.116060477
29 BD(1)C5(O10) 5s(23.61%)p3.23(76.25%)d0.01(0.14%) 0.665566753 - -0.069743754
30 BD(1)O10(C5) 10s(31.81%)p2.14(67.95%)d0.01(0.24%) 1.350322765 - -0.490256901
31 BD(1)C6(C7) 6s(35.97%)p1.78(63.91%)d0.00(0.11%) 1.002090760 - -0.066461508
32 BD(1)C7(C6) 7s(34.96%)p1.86(64.93%)d0.00(0.11%) 0.980414176 - -0.066924329
33 BD(1)C6(H9) 6s(29.62%)p2.38(70.35%)d0.00(0.04%) 1.213637847 - -0.145752359
34 BD(1)H9(C6) 9s(99.95%)p0.00(0.05%) 0.778068439 - 0.045099374
35 BD(1)C7(H8) 7s(28.26%)p2.54(71.70%)d0.00(0.04%) 1.200076490 - -0.127529570
36 BD(1)H8(C7) 8s(99.96%)p0.00(0.04%) 0.791338850 - 0.051964705
37 BD(1)O10(C11) 10s(25.40%)p2.93(74.31%)d0.01(0.29%) 1.364583357 - -0.470230442
38 BD(1)C11(O10) 11s(22.30%)p3.47(77.49%)d0.01(0.21%) 0.653869591 - -0.108547970
39 BD(1)C11(O12) 11s(22.45%)p3.45(77.34%)d0.01(0.21%) 0.655268631 - -0.107774568
40 BD(1)O12(C11) 12s(25.48%)p2.91(74.23%)d0.01(0.29%) 1.362251525 - -0.469245154
41 BD(1)C11(H13) 11s(27.75%)p2.60(72.15%)d0.00(0.11%) 1.185054943 - -0.186305680
42 BD(1)H13(C11) 13s(99.96%)p0.00(0.04%) 0.830555292 - -0.012025763
43 BD(1)C11(H14) 11s(27.58%)p2.62(72.30%)d0.00(0.12%) 1.181155652 - -0.187274890
44 BD(1)H14(C11) 14s(99.96%)p0.00(0.04%) 0.848506089 - -0.017202788
45 BD(1)O16(C17) 16s(27.06%)p2.69(72.71%)d0.01(0.24%) 1.348864963 - -0.429522441
46 BD(1)C17(O16) 17s(20.36%)p3.90(79.44%)d0.01(0.20%) 0.655923977 - -0.064818614
47 BD(1)C17(C18) 17s(29.49%)p2.39(70.40%)d0.00(0.11%) 0.986317488 - -0.122615765
48 BD(1)C18(C17) 18s(27.16%)p2.68(72.71%)d0.00(0.13%) 1.016844692 - -0.130584360
49 BD(1)C17(H26) 17s(25.07%)p2.98(74.82%)d0.00(0.11%) 1.184528516 - -0.142744405
50 BD(1)H26(C17) 26s(99.96%)p0.00(0.04%) 0.827541090 - 0.024438966
51 BD(1)C17(H27) 17s(25.12%)p2.98(74.79%)d0.00(0.09%) 1.184814282 - -0.143369007
52 BD(1)H27(C17) 27s(99.96%)p0.00(0.04%) 0.822669683 - 0.020921797
53 BD(1)C18(N19) 18s(23.26%)p3.29(76.57%)d0.01(0.17%) 0.779137023 - -0.061178651
54 BD(1)N19(C18) 19s(27.67%)p2.61(72.14%)d0.01(0.19%) 1.216492887 - -0.290096371
55 BD(1)C18(H24) 18s(24.96%)p3.00(74.96%)d0.00(0.08%) 1.199967388 - -0.147554732
56 BD(1)H24(C18) 24s(99.96%)p0.00(0.04%) 0.796882316 - 0.030931301
57 BD(1)C18(H25) 18s(24.62%)p3.06(75.28%)d0.00(0.10%) 1.189548425 - -0.151205751
58 BD(1)H25(C18) 25s(99.97%)p0.00(0.03%) 0.831977183 - 0.017494826
59 BD(1)N19(C20) 19s(29.53%)p2.38(70.31%)d0.01(0.16%) 1.232984753 - -0.302616282
60 BD(1)C20(N19) 20s(25.08%)p2.98(74.74%)d0.01(0.18%) 0.763850893 - -0.055164996
61 BD(1)C20(H21) 20s(25.02%)p2.99(74.88%)d0.00(0.10%) 1.203217532 - -0.143564111
62 BD(1)H21(C20) 21s(99.97%)p0.00(0.03%) 0.795042189 - 0.037025782
63 BD(1)C20(H22) 20s(24.67%)p3.05(75.23%)d0.00(0.10%) 1.195012406 - -0.142894542
64 BD(1)H22(C20) 22s(99.97%)p0.00(0.03%) 0.803626900 - 0.029446199
65 BD(1)C20(H23) 20s(25.25%)p2.96(74.65%)d0.00(0.10%) 1.187302772 - -0.150519729
66 BD(1)H23(C20) 23s(99.97%)p0.00(0.03%) 0.833493969 - 0.016021154
67 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999053345 - -10.122023040
68 CR(1)C2 s(100.00%) 1.998968923 - -10.031932951
69 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998919325 - -10.026332532
70 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998645142 - -10.097999667
71 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998645871 - -10.099607007
72 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999041119 - -10.032936177
73 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999074553 - -10.028897235
74 CR(1)O10 s(100.00%) 1.999741045 - -18.966763215
75 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999296262 - -10.184172381
76 CR(1)O12 s(100.00%) 1.999741340 - -18.965337256
77 CR(1)O16 s(100.00%) 1.999767197 - -18.923487343
78 CR(1)C17 s(100.00%)p0.00(0.00%) 1.999218011 - -10.092577383
79 CR(1)C18 s(100.00%)p0.00(0.00%) 1.999293612 - -10.064975591
80 CR(1)N19 s(100.00%)p0.00(0.00%) 1.999398988 - -14.147405150
81 CR(1)C20 s(100.00%)p0.00(0.00%) 1.999341234 - -10.056113851
82 LP(1)O10 s(42.71%)p1.34(57.18%)d0.00(0.11%) 1.964738776 - -0.603122674
83 LP(2)O10 s(0.10%)p99.99(99.73%)d1.73(0.17%) 1.861003932 - -0.331790074
84 LP(1)O12 s(42.84%)p1.33(57.04%)d0.00(0.11%) 1.964198027 - -0.602161375
85 LP(2)O12 s(0.09%)p99.99(99.74%)d1.94(0.17%) 1.864149995 - -0.330315924
86 LP(1)O16 s(43.58%)p1.29(56.33%)d0.00(0.09%) 1.969198560 - -0.562800079
87 LP(2)O16 s(0.00%)p1.00(99.86%)d0.00(0.13%) 1.923584846 - -0.290572472
88 LP(1)N19 s(15.38%)p5.50(84.51%)d0.01(0.11%) 1.879390499 - -0.286866284
89 RY*(1)C1 s(1.49%)p64.22(95.55%)d1.99(2.96%) 0.007480668 - 1.103489943
90 RY*(2)C1 s(6.14%)p12.79(78.46%)d2.51(15.40%) 0.005228106 - 0.923930599
91 RY*(3)C1 s(43.37%)p0.89(38.73%)d0.41(17.90%) 0.003540151 - 1.203096932
92 RY*(4)C1 s(11.94%)p4.44(53.06%)d2.93(34.99%) 0.002111239 - 1.401159266
93 RY*(5)C1 s(0.61%)p45.22(27.56%)d99.99(71.83%) 0.001060669 - 1.883633835
94 RY*(6)C1 s(5.38%)p3.71(19.94%)d13.89(74.68%) 0.000972100 - 1.907857384
95 RY*(7)C1 s(25.66%)p0.81(20.71%)d2.09(53.63%) 0.000664917 - 2.010477032
96 RY*(8)C1 s(1.02%)p5.42(5.52%)d91.76(93.47%) 0.000484540 - 2.488872128
97 RY*(9)C1 s(0.19%)p89.11(16.93%)d99.99(82.88%) 0.000374215 - 1.953611300
98 RY*(10)C1 s(1.62%)p11.68(18.97%)d48.89(79.41%) 0.000207737 - 3.108207054
99 RY*(11)C1 s(10.22%)p2.73(27.93%)d6.05(61.85%) 0.000160709 - 2.150269166
100 RY*(12)C1 s(6.08%)p5.19(31.53%)d10.27(62.39%) 0.000098655 - 2.383645410
101 RY*(13)C1 s(5.42%)p12.15(65.84%)d5.30(28.74%) 0.000090559 - 2.869622413
102 RY*(14)C1 s(1.45%)p43.27(62.88%)d24.55(35.67%) 0.000060036 - 2.518458385
103 RY*(15)C1 s(0.18%)p99.99(66.96%)d99.99(32.86%) 0.000036704 - 2.070125734
104 RY*(16)C1 s(8.55%)p6.26(53.50%)d4.44(37.95%) 0.000017483 - 3.175386948
105 RY*(17)C1 s(6.94%)p7.50(51.99%)d5.92(41.08%) 0.000019036 - 2.349143990
106 RY*(18)C1 s(15.12%)p2.04(30.81%)d3.57(54.07%) 0.000016858 - 3.947156088
107 RY*(19)C1 s(7.62%)p3.25(24.75%)d8.88(67.63%) 0.000022342 - 3.890076058
108 RY*(20)C1 s(61.84%)p0.39(24.02%)d0.23(14.14%) 0.000003821 - 3.304932782
109 RY*(21)C1 s(2.44%)p31.63(77.29%)d8.29(20.26%) 0.000003457 - 2.439019341
110 RY*(22)C1 s(76.63%)p0.10(7.63%)d0.21(15.73%) 0.000002064 - 17.188613279
111 RY*(1)C2 s(1.46%)p63.52(92.63%)d4.05(5.91%) 0.007300619 - 1.334954733
112 RY*(2)C2 s(0.10%)p99.99(91.81%)d77.28(8.08%) 0.003652452 - 1.295620239
113 RY*(3)C2 s(0.98%)p92.81(90.67%)d8.55(8.36%) 0.002876726 - 0.766514644
114 RY*(4)C2 s(93.73%)p0.05(4.47%)d0.02(1.80%) 0.001347272 - 1.073566840
115 RY*(5)C2 s(1.72%)p10.51(18.03%)d46.78(80.25%) 0.000674913 - 3.079658806
116 RY*(6)C2 s(0.17%)p34.18(5.72%)d99.99(94.11%) 0.000591376 - 2.646407932
117 RY*(7)C2 s(0.39%)p21.80(8.47%)d99.99(91.14%) 0.000550245 - 3.020569470
118 RY*(8)C2 s(0.23%)p64.27(14.98%)d99.99(84.78%) 0.000318286 - 1.703308727
119 RY*(9)C2 s(4.03%)p1.39(5.59%)d22.44(90.38%) 0.000260577 - 2.601648120
120 RY*(10)C2 s(11.68%)p4.58(53.54%)d2.98(34.78%) 0.000123346 - 1.430495867
121 RY*(11)C2 s(0.59%)p73.53(43.23%)d95.55(56.18%) 0.000097132 - 2.725180133
122 RY*(12)C2 s(16.12%)p0.86(13.85%)d4.35(70.04%) 0.000085466 - 2.788163353
123 RY*(13)C2 s(15.56%)p4.23(65.78%)d1.20(18.66%) 0.000057694 - 1.577135450
124 RY*(14)C2 s(6.20%)p10.42(64.54%)d4.72(29.26%) 0.000046233 - 4.013720028
125 RY*(15)C2 s(49.47%)p0.68(33.80%)d0.34(16.73%) 0.000033485 - 2.333045022
126 RY*(16)C2 s(0.99%)p23.15(22.83%)d77.27(76.19%) 0.000019640 - 3.245679773
127 RY*(17)C2 s(5.44%)p12.08(65.70%)d5.31(28.86%) 0.000026376 - 2.702918057
128 RY*(18)C2 s(8.78%)p6.94(60.94%)d3.45(30.28%) 0.000021761 - 4.532408689
129 RY*(19)C2 s(1.74%)p54.03(94.19%)d2.33(4.07%) 0.000004292 - 3.024769996
130 RY*(20)C2 s(1.56%)p18.09(28.17%)d45.12(70.27%) 0.000008805 - 1.715818810
131 RY*(21)C2 s(77.33%)p0.18(14.28%)d0.11(8.39%) 0.000005843 - 15.887008575
132 RY*(22)C2 s(1.85%)p3.74(6.90%)d49.43(91.26%) 0.000002824 - 3.312067289
133 RY*(1)C3 s(3.24%)p27.78(90.03%)d2.08(6.73%) 0.005060716 - 1.381807882
134 RY*(2)C3 s(0.25%)p99.99(94.27%)d22.15(5.48%) 0.003821729 - 1.218688021
135 RY*(3)C3 s(2.69%)p34.38(92.42%)d1.82(4.90%) 0.001514754 - 0.687320963
136 RY*(4)C3 s(54.03%)p0.22(12.08%)d0.63(33.89%) 0.000971838 - 2.630929121
137 RY*(5)C3 s(0.12%)p42.24(4.89%)d99.99(94.99%) 0.000526442 - 1.997395006
138 RY*(6)C3 s(28.68%)p0.42(12.18%)d2.06(59.14%) 0.000404160 - 1.705733647
139 RY*(7)C3 s(6.76%)p2.37(16.06%)d11.41(77.17%) 0.000305180 - 2.633189380
140 RY*(8)C3 s(1.85%)p7.41(13.71%)d45.64(84.44%) 0.000207382 - 1.510084981
141 RY*(9)C3 s(7.70%)p2.51(19.31%)d9.47(72.99%) 0.000144987 - 3.253962746
142 RY*(10)C3 s(2.50%)p15.81(39.44%)d23.27(58.07%) 0.000094398 - 2.264118328
143 RY*(11)C3 s(1.97%)p36.63(72.18%)d13.12(25.85%) 0.000070586 - 1.901233361
144 RY*(12)C3 s(2.53%)p22.73(57.42%)d15.85(40.05%) 0.000071905 - 1.490764887
145 RY*(13)C3 s(14.22%)p4.23(60.16%)d1.80(25.63%) 0.000051245 - 3.626865802
146 RY*(14)C3 s(1.59%)p19.12(30.32%)d42.93(68.09%) 0.000028221 - 2.918760802
147 RY*(15)C3 s(1.82%)p23.62(43.03%)d30.27(55.15%) 0.000026074 - 1.901099040
148 RY*(16)C3 s(4.55%)p12.39(56.31%)d8.61(39.15%) 0.000017888 - 3.640298367
149 RY*(17)C3 s(81.55%)p0.15(12.16%)d0.08(6.29%) 0.000018899 - 1.449466540
150 RY*(18)C3 s(0.61%)p6.73(4.13%)d99.99(95.26%) 0.000001989 - 3.482333298
151 RY*(19)C3 s(1.12%)p61.14(68.34%)d27.33(30.54%) 0.000011271 - 2.403774601
152 RY*(20)C3 s(78.82%)p0.17(13.08%)d0.10(8.11%) 0.000004867 - 16.923315772
153 RY*(21)C3 s(2.32%)p37.18(86.20%)d4.95(11.48%) 0.000006677 - 2.591816996
154 RY*(22)C3 s(1.28%)p1.94(2.48%)d75.41(96.25%) 0.000002953 - 3.442566291
155 RY*(1)C4 s(0.58%)p99.99(95.76%)d6.26(3.66%) 0.005036433 - 1.254884605
156 RY*(2)C4 s(0.36%)p99.99(80.30%)d53.02(19.34%) 0.003341084 - 1.998116633
157 RY*(3)C4 s(0.24%)p42.37(10.24%)d99.99(89.51%) 0.001943117 - 1.608914743
158 RY*(4)C4 s(20.08%)p0.57(11.40%)d3.41(68.52%) 0.001637342 - 1.813350854
159 RY*(5)C4 s(23.94%)p0.09(2.04%)d3.09(74.02%) 0.000675123 - 2.346690934
160 RY*(6)C4 s(1.78%)p28.01(49.87%)d27.15(48.35%) 0.000655078 - 1.371073917
161 RY*(7)C4 s(3.56%)p10.74(38.24%)d16.34(58.20%) 0.000426964 - 1.861109800
162 RY*(8)C4 s(1.16%)p38.28(44.44%)d46.85(54.40%) 0.000321319 - 3.254359531
163 RY*(9)C4 s(29.80%)p0.18(5.33%)d2.18(64.87%) 0.000233150 - 2.371243950
164 RY*(10)C4 s(18.43%)p1.12(20.56%)d3.31(61.00%) 0.000187134 - 3.175079571
165 RY*(11)C4 s(0.88%)p4.33(3.82%)d99.99(95.30%) 0.000109927 - 2.948902222
166 RY*(12)C4 s(2.06%)p30.42(62.59%)d17.18(35.35%) 0.000065782 - 2.405326873
167 RY*(13)C4 s(5.05%)p5.29(26.72%)d13.51(68.22%) 0.000065000 - 3.629353496
168 RY*(14)C4 s(32.04%)p1.98(63.46%)d0.14(4.51%) 0.000074145 - 4.272506107
169 RY*(15)C4 s(4.05%)p11.72(47.43%)d11.99(48.52%) 0.000038757 - 2.945963985
170 RY*(16)C4 s(0.88%)p99.99(95.78%)d3.79(3.34%) 0.000012122 - 1.524864038
171 RY*(17)C4 s(1.77%)p54.34(96.33%)d1.07(1.89%) 0.000008047 - 1.995362480
172 RY*(18)C4 s(1.95%)p11.64(22.64%)d38.76(75.41%) 0.000005444 - 2.098921117
173 RY*(19)C4 s(0.72%)p99.99(85.32%)d19.25(13.96%) 0.000006952 - 1.480574378
174 RY*(20)C4 s(60.34%)p0.51(31.05%)d0.14(8.61%) 0.000013785 - 5.706281492
175 RY*(21)C4 s(90.18%)p0.06(5.06%)d0.05(4.76%) 0.000009157 - 11.355823122
176 RY*(22)C4 s(0.45%)p3.58(1.61%)d99.99(97.94%) 0.000004059 - 3.463640877
177 RY*(1)C5 s(0.37%)p99.99(96.28%)d8.99(3.35%) 0.005209740 - 1.210344940
178 RY*(2)C5 s(0.69%)p99.99(74.00%)d36.94(25.31%) 0.003381958 - 1.883609666
179 RY*(3)C5 s(2.83%)p2.93(8.28%)d31.42(88.89%) 0.001916786 - 1.656527093
180 RY*(4)C5 s(15.00%)p1.61(24.08%)d4.06(60.93%) 0.001870830 - 1.706773902
181 RY*(5)C5 s(26.23%)p0.21(5.52%)d2.60(68.25%) 0.000818068 - 2.202370731
182 RY*(6)C5 s(0.58%)p33.40(19.33%)d99.99(80.09%) 0.000578342 - 2.111825044
183 RY*(7)C5 s(1.68%)p40.03(67.32%)d18.44(31.00%) 0.000471913 - 1.423830820
184 RY*(8)C5 s(5.94%)p7.32(43.46%)d8.53(50.60%) 0.000327255 - 2.990085204
185 RY*(9)C5 s(41.50%)p0.17(7.22%)d1.24(51.28%) 0.000218800 - 2.165741022
186 RY*(10)C5 s(6.75%)p4.74(31.98%)d9.08(61.27%) 0.000168665 - 3.323067866
187 RY*(11)C5 s(9.25%)p2.67(24.69%)d7.14(66.06%) 0.000110285 - 2.648791282
188 RY*(12)C5 s(21.44%)p1.63(34.97%)d2.03(43.59%) 0.000072721 - 3.908001125
189 RY*(13)C5 s(11.20%)p6.04(67.69%)d1.89(21.12%) 0.000049211 - 3.349869315
190 RY*(14)C5 s(2.50%)p13.91(34.81%)d25.05(62.68%) 0.000051892 - 2.862391161
191 RY*(15)C5 s(3.05%)p13.91(42.43%)d17.87(54.52%) 0.000025714 - 3.093422432
192 RY*(16)C5 s(0.23%)p67.60(15.43%)d99.99(84.34%) 0.000004925 - 2.304243699
193 RY*(17)C5 s(0.17%)p99.99(85.56%)d84.34(14.27%) 0.000009450 - 0.767509288
194 RY*(18)C5 s(56.58%)p0.53(30.13%)d0.23(13.29%) 0.000012848 - 5.302063783
195 RY*(19)C5 s(5.80%)p13.59(78.87%)d2.64(15.33%) 0.000008925 - 1.222526162
196 RY*(20)C5 s(0.17%)p99.99(96.28%)d20.95(3.55%) 0.000001182 - 2.755604265
197 RY*(21)C5 s(88.25%)p0.10(8.68%)d0.03(3.08%) 0.000005396 - 12.350051495
198 RY*(22)C5 s(0.12%)p24.83(3.02%)d99.99(96.86%) 0.000003762 - 3.515675335
199 RY*(1)C6 s(1.26%)p66.95(84.50%)d11.28(14.24%) 0.005123066 - 1.372245097
200 RY*(2)C6 s(0.01%)p99.99(98.22%)d99.99(1.77%) 0.002455734 - 1.213859497
201 RY*(3)C6 s(33.56%)p1.50(50.35%)d0.48(16.10%) 0.000959720 - 1.382447490
202 RY*(4)C6 s(35.06%)p1.49(52.32%)d0.36(12.62%) 0.000921433 - 1.389316041
203 RY*(5)C6 s(1.16%)p12.64(14.62%)d72.83(84.23%) 0.000602812 - 1.853970313
204 RY*(6)C6 s(3.51%)p15.00(52.59%)d12.52(43.90%) 0.000229346 - 2.349997910
205 RY*(7)C6 s(2.73%)p3.31(9.03%)d32.31(88.24%) 0.000185258 - 1.876306330
206 RY*(8)C6 s(20.81%)p0.79(16.34%)d3.02(62.86%) 0.000173366 - 2.721621335
207 RY*(9)C6 s(27.28%)p0.74(20.28%)d1.92(52.44%) 0.000091790 - 1.322257497
208 RY*(10)C6 s(2.48%)p13.74(34.08%)d25.57(63.43%) 0.000086121 - 1.807139607
209 RY*(11)C6 s(9.56%)p5.25(50.13%)d4.22(40.32%) 0.000070461 - 1.571827273
210 RY*(12)C6 s(3.74%)p11.14(41.63%)d14.62(54.63%) 0.000059296 - 3.919978981
211 RY*(13)C6 s(10.95%)p2.73(29.84%)d5.41(59.21%) 0.000025659 - 2.138983706
212 RY*(14)C6 s(16.45%)p3.61(59.31%)d1.47(24.24%) 0.000024783 - 1.559648075
213 RY*(15)C6 s(10.79%)p2.39(25.73%)d5.89(63.49%) 0.000022464 - 1.715834723
214 RY*(16)C6 s(4.59%)p15.30(70.19%)d5.50(25.22%) 0.000017489 - 1.723028765
215 RY*(17)C6 s(2.36%)p32.27(76.22%)d9.07(21.41%) 0.000006839 - 2.598797795
216 RY*(18)C6 s(0.55%)p4.85(2.68%)d99.99(96.77%) 0.000000509 - 3.325673190
217 RY*(19)C6 s(89.65%)p0.03(3.10%)d0.08(7.25%) 0.000001685 - 18.847916533
218 RY*(20)C6 s(0.16%)p99.99(94.59%)d32.42(5.25%) 0.000001847 - 2.727756976
219 RY*(21)C6 s(23.00%)p0.54(12.39%)d2.81(64.61%) 0.000008859 - 2.408841927
220 RY*(22)C6 s(0.50%)p4.17(2.08%)d99.99(97.42%) 0.000000906 - 3.448425160
221 RY*(1)C7 s(0.18%)p99.99(89.34%)d59.48(10.48%) 0.005666126 - 1.362838709
222 RY*(2)C7 s(0.44%)p99.99(95.37%)d9.60(4.19%) 0.002170804 - 1.034673979
223 RY*(3)C7 s(0.41%)p99.99(74.73%)d59.91(24.86%) 0.001143387 - 0.540518873
224 RY*(4)C7 s(0.36%)p54.37(19.47%)d99.99(80.17%) 0.000691312 - 1.965100383
225 RY*(5)C7 s(7.36%)p2.77(20.36%)d9.83(72.28%) 0.000595822 - 2.020808545
226 RY*(6)C7 s(41.79%)p0.60(24.87%)d0.80(33.34%) 0.000458485 - 1.836044381
227 RY*(7)C7 s(20.29%)p0.46(9.34%)d3.47(70.37%) 0.000309496 - 1.893136096
228 RY*(8)C7 s(21.89%)p1.71(37.41%)d1.86(40.70%) 0.000160019 - 2.983608723
229 RY*(9)C7 s(13.83%)p1.77(24.50%)d4.46(61.67%) 0.000106587 - 1.239306181
230 RY*(10)C7 s(10.20%)p6.65(67.87%)d2.15(21.93%) 0.000066923 - 1.363857768
231 RY*(11)C7 s(16.88%)p0.80(13.43%)d4.13(69.69%) 0.000074888 - 2.532985043
232 RY*(12)C7 s(12.88%)p0.61(7.81%)d6.16(79.31%) 0.000051751 - 2.556411012
233 RY*(13)C7 s(22.17%)p1.74(38.48%)d1.78(39.35%) 0.000038024 - 3.559800713
234 RY*(14)C7 s(1.93%)p32.32(62.50%)d18.39(35.57%) 0.000031826 - 2.766921482
235 RY*(15)C7 s(11.83%)p3.81(45.14%)d3.64(43.03%) 0.000023710 - 1.987375825
236 RY*(16)C7 s(9.80%)p7.21(70.67%)d1.99(19.52%) 0.000008001 - 1.799059992
237 RY*(17)C7 s(1.36%)p66.34(90.39%)d6.05(8.25%) 0.000005130 - 2.865791449
238 RY*(18)C7 s(0.12%)p7.90(0.99%)d99.99(98.89%) 0.000001776 - 3.416576268
239 RY*(19)C7 s(15.50%)p5.19(80.39%)d0.27(4.11%) 0.000007395 - 3.287215087
240 RY*(20)C7 s(5.31%)p3.64(19.30%)d14.20(75.39%) 0.000006590 - 3.080803369
241 RY*(21)C7 s(82.56%)p0.08(6.61%)d0.13(10.83%) 0.000005188 - 15.929244272
242 RY*(22)C7 s(3.06%)p0.39(1.18%)d31.35(95.77%) 0.000001962 - 3.534768909
243 RY*(1)H8 s(99.76%)p0.00(0.24%) 0.000739151 - 1.664985939
244 RY*(2)H8 s(0.75%)p99.99(99.25%) 0.000222159 - 1.970983184
245 RY*(3)H8 s(87.40%)p0.14(12.60%) 0.000172270 - 1.876664304
246 RY*(4)H8 s(9.61%)p9.41(90.39%) 0.000053299 - 2.576074131
247 RY*(5)H8 s(2.52%)p38.73(97.48%) 0.000030896 - 2.639140995
248 RY*(1)H9 s(99.86%)p0.00(0.14%) 0.000836629 - 1.337768027
249 RY*(2)H9 s(0.18%)p99.99(99.82%) 0.000230389 - 1.973248242
250 RY*(3)H9 s(95.10%)p0.05(4.90%) 0.000180905 - 1.822352818
251 RY*(4)H9 s(4.82%)p19.75(95.18%) 0.000047308 - 2.741299025
252 RY*(5)H9 s(0.09%)p99.99(99.91%) 0.000032588 - 2.632052225
253 RY*(1)O10 s(12.99%)p6.50(84.43%)d0.20(2.58%) 0.002576427 - 0.718463170
254 RY*(2)O10 s(22.96%)p3.30(75.67%)d0.06(1.37%) 0.002501448 - 1.211567456
255 RY*(3)O10 s(37.92%)p1.34(50.73%)d0.30(11.35%) 0.000817560 - 1.759594829
256 RY*(4)O10 s(4.35%)p18.86(82.03%)d3.13(13.62%) 0.000656023 - 0.958956499
257 RY*(5)O10 s(2.58%)p35.32(91.16%)d2.43(6.26%) 0.000529500 - 1.212355976
258 RY*(6)O10 s(0.85%)p56.62(48.09%)d60.13(51.07%) 0.000218232 - 1.359037398
259 RY*(7)O10 s(5.77%)p10.11(58.38%)d6.21(35.84%) 0.000176490 - 1.637737280
260 RY*(8)O10 s(1.74%)p8.04(14.03%)d48.27(84.23%) 0.000114875 - 3.277426595
261 RY*(9)O10 s(6.01%)p5.58(33.55%)d10.06(60.44%) 0.000058704 - 2.593673050
262 RY*(10)O10 s(3.61%)p8.47(30.55%)d18.25(65.84%) 0.000047336 - 2.615124669
263 RY*(11)O10 s(5.23%)p6.66(34.85%)d11.45(59.91%) 0.000019270 - 3.768673373
264 RY*(12)O10 s(1.77%)p27.77(49.26%)d27.61(48.97%) 0.000026057 - 3.608162376
265 RY*(13)O10 s(0.26%)p99.99(91.68%)d31.36(8.06%) 0.000005213 - 4.756357494
266 RY*(14)O10 s(0.11%)p32.97(3.69%)d99.99(96.19%) 0.000000863 - 6.246370155
267 RY*(15)O10 s(99.52%)p0.00(0.36%)d0.00(0.12%) 0.000000119 - 49.311433348
268 RY*(16)O10 s(0.08%)p99.99(8.03%)d99.99(91.89%) 0.000002053 - 5.503525979
269 RY*(17)O10 s(0.13%)p99.99(31.22%)d99.99(68.64%) 0.000009860 - 2.016757545
270 RY*(18)O10 s(0.23%)p8.36(1.95%)d99.99(97.82%) 0.000001672 - 6.404738590
271 RY*(19)O10 s(92.76%)p0.03(3.16%)d0.04(4.08%) 0.000006581 - 1.311259487
272 RY*(20)O10 s(1.07%)p6.18(6.59%)d86.57(92.34%) 0.000003130 - 5.734589385
273 RY*(21)O10 s(0.03%)p99.99(98.53%)d51.62(1.44%) 0.000000801 - 4.848784095
274 RY*(22)O10 s(0.01%)p1.00(2.89%)d33.63(97.11%) 0.000000820 - 6.312250998
275 RY*(1)C11 s(0.00%)p1.00(91.11%)d0.10(8.89%) 0.005491868 - 0.886973293
276 RY*(2)C11 s(24.88%)p1.92(47.75%)d1.10(27.38%) 0.002934317 - 1.087314565
277 RY*(3)C11 s(1.30%)p21.51(27.90%)d54.59(70.80%) 0.001845078 - 1.582938167
278 RY*(4)C11 s(0.00%)p1.00(1.23%)d80.45(98.77%) 0.001316656 - 1.349202644
279 RY*(5)C11 s(7.06%)p8.58(60.61%)d4.58(32.33%) 0.000956755 - 1.038859953
280 RY*(6)C11 s(43.12%)p0.56(24.26%)d0.76(32.62%) 0.000490817 - 1.567979719
281 RY*(7)C11 s(5.25%)p7.88(41.37%)d10.17(53.38%) 0.000315065 - 2.024179151
282 RY*(8)C11 s(3.23%)p9.49(30.64%)d20.48(66.13%) 0.000320716 - 2.154908141
283 RY*(9)C11 s(4.28%)p7.13(30.50%)d15.25(65.23%) 0.000036544 - 2.528946750
284 RY*(10)C11 s(90.48%)p0.03(2.68%)d0.08(6.85%) 0.000005252 - 0.975458319
285 RY*(11)C11 s(1.10%)p71.15(78.39%)d18.61(20.51%) 0.000004827 - 0.798990458
286 RY*(12)C11 s(1.80%)p4.54(8.16%)d50.06(90.04%) 0.000013617 - 2.534634642
287 RY*(13)C11 s(3.19%)p26.56(84.72%)d3.79(12.09%) 0.000009242 - 1.152273629
288 RY*(14)C11 s(2.04%)p7.24(14.80%)d40.67(83.16%) 0.000003864 - 2.163574304
289 RY*(15)C11 s(0.73%)p99.99(87.20%)d16.43(12.06%) 0.000004548 - 2.360540401
290 RY*(16)C11 s(0.21%)p39.44(8.23%)d99.99(91.57%) 0.000005442 - 3.103888877
291 RY*(17)C11 s(95.99%)p0.01(1.39%)d0.03(2.62%) 0.000000852 - 22.520245765
292 RY*(18)C11 s(1.59%)p3.76(6.00%)d57.93(92.40%) 0.000010169 - 2.995336202
293 RY*(19)C11 s(5.12%)p15.30(78.33%)d3.23(16.55%) 0.000006299 - 1.014373869
294 RY*(20)C11 s(4.40%)p19.69(86.61%)d2.05(9.00%) 0.000002294 - 2.530388808
295 RY*(21)C11 s(1.60%)p54.46(86.87%)d7.23(11.54%) 0.000008156 - 2.543653546
296 RY*(22)C11 s(2.55%)p0.78(2.00%)d37.42(95.45%) 0.000004534 - 2.719191723
297 RY*(1)O12 s(12.50%)p6.89(86.16%)d0.11(1.34%) 0.002633833 - 1.145304210
298 RY*(2)O12 s(19.04%)p4.06(77.36%)d0.19(3.60%) 0.002030566 - 0.776518562
299 RY*(3)O12 s(36.54%)p1.46(53.32%)d0.28(10.14%) 0.000865500 - 1.609055585
300 RY*(4)O12 s(5.59%)p15.09(84.39%)d1.79(10.02%) 0.000629164 - 1.154243799
301 RY*(5)O12 s(6.23%)p12.70(79.13%)d2.35(14.64%) 0.000370776 - 1.091958575
302 RY*(6)O12 s(3.56%)p12.88(45.85%)d14.21(50.59%) 0.000197272 - 1.778415255
303 RY*(7)O12 s(4.57%)p13.65(62.42%)d7.22(33.01%) 0.000195927 - 1.271079967
304 RY*(8)O12 s(3.96%)p3.18(12.62%)d21.04(83.42%) 0.000112308 - 3.517111649
305 RY*(9)O12 s(2.03%)p12.72(25.79%)d35.60(72.18%) 0.000086483 - 2.320986817
306 RY*(10)O12 s(8.24%)p5.43(44.78%)d5.70(46.98%) 0.000034946 - 2.991757217
307 RY*(11)O12 s(1.23%)p19.31(23.76%)d60.96(75.01%) 0.000027900 - 1.729369142
308 RY*(12)O12 s(1.60%)p11.10(17.73%)d50.49(80.67%) 0.000024122 - 2.127993068
309 RY*(13)O12 s(25.98%)p2.20(57.19%)d0.65(16.83%) 0.000021041 - 4.066570824
310 RY*(14)O12 s(2.69%)p24.33(65.43%)d11.86(31.89%) 0.000015957 - 4.043284046
311 RY*(15)O12 s(99.72%)p0.00(0.22%)d0.00(0.06%) 0.000000069 - 49.351199059
312 RY*(16)O12 s(1.17%)p12.73(14.87%)d71.89(83.96%) 0.000003811 - 4.925263477
313 RY*(17)O12 s(0.01%)p99.99(98.92%)d88.97(1.07%) 0.000000249 - 4.901304611
314 RY*(18)O12 s(0.03%)p37.77(1.27%)d99.99(98.70%) 0.000000262 - 6.683522842
315 RY*(19)O12 s(64.02%)p0.50(31.98%)d0.06(4.00%) 0.000002087 - 2.588525215
316 RY*(20)O12 s(0.05%)p99.99(6.79%)d99.99(93.16%) 0.000000793 - 6.268866972
317 RY*(21)O12 s(1.19%)p7.77(9.27%)d75.03(89.54%) 0.000001567 - 6.294215509
318 RY*(22)O12 s(0.02%)p78.40(1.58%)d99.99(98.40%) 0.000000390 - 6.638785494
319 RY*(1)H13 s(99.33%)p0.01(0.67%) 0.000869678 - 0.512412777
320 RY*(2)H13 s(83.45%)p0.20(16.55%) 0.000201126 - 2.260375991
321 RY*(3)H13 s(0.12%)p99.99(99.88%) 0.000077208 - 2.192206272
322 RY*(4)H13 s(0.04%)p99.99(99.96%) 0.000047060 - 2.201670257
323 RY*(5)H13 s(17.10%)p4.85(82.90%) 0.000023502 - 2.891094878
324 RY*(1)H14 s(99.70%)p0.00(0.30%) 0.001613251 - 0.652601167
325 RY*(2)H14 s(75.45%)p0.33(24.55%) 0.000217517 - 2.118636723
326 RY*(3)H14 s(9.06%)p10.04(90.94%) 0.000078259 - 2.199652254
327 RY*(4)H14 s(0.43%)p99.99(99.57%) 0.000053278 - 2.195550007
328 RY*(5)H14 s(15.40%)p5.49(84.60%) 0.000046152 - 2.851490879
329 RY*(1)H15 s(99.63%)p0.00(0.37%) 0.004188354 - 0.648740988
330 RY*(2)H15 s(91.78%)p0.09(8.22%) 0.000362174 - 2.349260026
331 RY*(3)H15 s(1.83%)p53.59(98.17%) 0.000221187 - 2.045897412
332 RY*(4)H15 s(6.11%)p15.38(93.89%) 0.000043212 - 2.904868880
333 RY*(5)H15 s(0.68%)p99.99(99.32%) 0.000042256 - 2.735444629
334 RY*(1)O16 s(2.28%)p41.22(94.16%)d1.56(3.56%) 0.002791952 - 0.691536977
335 RY*(2)O16 s(1.56%)p61.97(96.91%)d0.98(1.53%) 0.002576146 - 1.068934953
336 RY*(3)O16 s(57.21%)p0.63(35.99%)d0.12(6.80%) 0.001072306 - 1.403989759
337 RY*(4)O16 s(5.36%)p15.66(84.00%)d1.98(10.64%) 0.000873066 - 0.905044126
338 RY*(5)O16 s(0.58%)p99.99(85.88%)d23.44(13.54%) 0.000424008 - 0.947027173
339 RY*(6)O16 s(10.02%)p7.36(73.75%)d1.62(16.24%) 0.000256087 - 1.279508396
340 RY*(7)O16 s(14.06%)p4.79(67.38%)d1.32(18.57%) 0.000181879 - 1.830698742
341 RY*(8)O16 s(2.48%)p5.14(12.73%)d34.25(84.79%) 0.000111800 - 3.041338901
342 RY*(9)O16 s(71.03%)p0.08(6.02%)d0.32(22.95%) 0.000083444 - 1.590334951
343 RY*(10)O16 s(11.37%)p1.08(12.26%)d6.72(76.37%) 0.000056955 - 2.470506116
344 RY*(11)O16 s(6.38%)p1.78(11.33%)d12.90(82.29%) 0.000043679 - 4.631596880
345 RY*(12)O16 s(7.91%)p2.55(20.20%)d9.08(71.89%) 0.000029857 - 2.832160484
346 RY*(13)O16 s(0.10%)p99.99(98.32%)d15.89(1.58%) 0.000005309 - 4.870473281
347 RY*(14)O16 s(3.42%)p1.68(5.75%)d26.52(90.83%) 0.000014604 - 2.573799714
348 RY*(15)O16 s(99.76%)p0.00(0.08%)d0.00(0.16%) 0.000000125 - 49.415032407
349 RY*(16)O16 s(0.93%)p2.69(2.49%)d99.99(96.58%) 0.000002197 - 6.571540789
350 RY*(17)O16 s(0.49%)p99.99(92.69%)d13.99(6.82%) 0.000006014 - 4.701395392
351 RY*(18)O16 s(0.02%)p99.99(4.54%)d99.99(95.44%) 0.000003569 - 6.044985970
352 RY*(19)O16 s(0.34%)p34.09(11.64%)d99.99(88.02%) 0.000008622 - 3.974594135
353 RY*(20)O16 s(3.96%)p19.59(77.60%)d4.65(18.43%) 0.000005558 - 4.393814839
354 RY*(21)O16 s(0.64%)p4.80(3.08%)d99.99(96.28%) 0.000001556 - 6.480764430
355 RY*(22)O16 s(0.09%)p42.26(3.87%)d99.99(96.04%) 0.000002636 - 6.125950024
356 RY*(1)C17 s(5.44%)p13.26(72.10%)d4.13(22.46%) 0.003940289 - 0.814899766
357 RY*(2)C17 s(2.15%)p36.80(78.96%)d8.80(18.89%) 0.002387551 - 0.959858024
358 RY*(3)C17 s(0.33%)p99.99(47.11%)d99.99(52.56%) 0.001911323 - 1.333422197
359 RY*(4)C17 s(0.19%)p99.99(76.92%)d99.99(22.89%) 0.001059911 - 1.226772205
360 RY*(5)C17 s(2.28%)p15.73(35.93%)d27.05(61.78%) 0.000405892 - 1.737084031
361 RY*(6)C17 s(65.49%)p0.26(17.31%)d0.26(17.20%) 0.000326767 - 1.451935547
362 RY*(7)C17 s(3.74%)p3.39(12.66%)d22.38(83.61%) 0.000216145 - 1.953795161
363 RY*(8)C17 s(14.01%)p4.72(66.11%)d1.42(19.88%) 0.000170231 - 2.363442176
364 RY*(9)C17 s(1.26%)p14.67(18.50%)d63.62(80.24%) 0.000082289 - 2.398786769
365 RY*(10)C17 s(3.90%)p3.93(15.31%)d20.72(80.79%) 0.000053446 - 2.659708340
366 RY*(11)C17 s(22.45%)p0.86(19.25%)d2.60(58.30%) 0.000036073 - 1.695020172
367 RY*(12)C17 s(2.90%)p6.89(19.96%)d26.65(77.15%) 0.000011877 - 2.512176614
368 RY*(13)C17 s(8.33%)p10.68(88.99%)d0.32(2.68%) 0.000006145 - 2.605371276
369 RY*(14)C17 s(17.47%)p3.72(64.92%)d1.01(17.62%) 0.000012261 - 0.889669256
370 RY*(15)C17 s(38.58%)p1.16(44.88%)d0.43(16.53%) 0.000010815 - 2.139936763
371 RY*(16)C17 s(3.63%)p5.73(20.84%)d20.78(75.53%) 0.000007169 - 2.852096415
372 RY*(17)C17 s(3.11%)p7.38(22.93%)d23.81(73.97%) 0.000013806 - 1.947026377
373 RY*(18)C17 s(1.10%)p5.29(5.81%)d84.78(93.09%) 0.000002080 - 2.953395866
374 RY*(19)C17 s(2.59%)p33.77(87.58%)d3.79(9.83%) 0.000006854 - 2.223887390
375 RY*(20)C17 s(3.12%)p2.15(6.71%)d28.89(90.17%) 0.000005700 - 2.603715775
376 RY*(21)C17 s(94.94%)p0.02(1.61%)d0.04(3.45%) 0.000000663 - 21.792070552
377 RY*(22)C17 s(2.96%)p25.75(76.18%)d7.05(20.86%) 0.000003100 - 0.849009311
378 RY*(1)C18 s(7.59%)p9.93(75.36%)d2.25(17.05%) 0.002670225 - 1.245772224
379 RY*(2)C18 s(23.85%)p2.70(64.38%)d0.49(11.77%) 0.002160205 - 1.061011315
380 RY*(3)C18 s(0.29%)p99.99(71.20%)d99.75(28.52%) 0.001611944 - 1.058461131
381 RY*(4)C18 s(3.37%)p24.60(82.98%)d4.05(13.65%) 0.000919957 - 0.820370797
382 RY*(5)C18 s(8.34%)p7.58(63.21%)d3.41(28.44%) 0.000473732 - 1.346925766
383 RY*(6)C18 s(38.90%)p0.81(31.51%)d0.76(29.59%) 0.000378274 - 1.175660993
384 RY*(7)C18 s(6.28%)p4.08(25.66%)d10.83(68.05%) 0.000197644 - 2.345954468
385 RY*(8)C18 s(6.55%)p4.69(30.75%)d9.57(62.70%) 0.000164595 - 2.151711062
386 RY*(9)C18 s(2.52%)p10.20(25.72%)d28.44(71.75%) 0.000105553 - 2.186717420
387 RY*(10)C18 s(2.08%)p13.80(28.64%)d33.39(69.29%) 0.000077708 - 1.384047849
388 RY*(11)C18 s(7.94%)p4.02(31.94%)d7.57(60.12%) 0.000043794 - 3.471610723
389 RY*(12)C18 s(0.51%)p85.81(43.62%)d99.99(55.88%) 0.000041645 - 1.116023751
390 RY*(13)C18 s(21.99%)p0.89(19.48%)d2.66(58.53%) 0.000014811 - 2.191411955
391 RY*(14)C18 s(1.51%)p29.31(44.20%)d36.01(54.30%) 0.000006485 - 2.401012517
392 RY*(15)C18 s(2.84%)p28.96(82.14%)d5.30(15.02%) 0.000003373 - 3.476039913
393 RY*(16)C18 s(2.84%)p22.29(63.27%)d11.94(33.90%) 0.000010450 - 2.732078764
394 RY*(17)C18 s(4.83%)p6.97(33.66%)d12.73(61.51%) 0.000001118 - 2.813678021
395 RY*(18)C18 s(5.33%)p2.52(13.45%)d15.25(81.22%) 0.000008239 - 3.174401035
396 RY*(19)C18 s(0.47%)p96.08(44.74%)d99.99(54.80%) 0.000010836 - 1.565089280
397 RY*(20)C18 s(0.69%)p9.79(6.79%)d99.99(92.51%) 0.000002738 - 3.299181897
398 RY*(21)C18 s(63.09%)p0.16(9.89%)d0.43(27.01%) 0.000006446 - 1.697590355
399 RY*(22)C18 s(88.21%)p0.09(7.89%)d0.04(3.90%) 0.000000561 - 19.964185517
400 RY*(1)N19 s(35.83%)p1.74(62.36%)d0.05(1.81%) 0.008296188 - 0.748759006
401 RY*(2)N19 s(3.65%)p24.96(91.12%)d1.43(5.23%) 0.002020398 - 1.094311934
402 RY*(3)N19 s(1.56%)p55.38(86.48%)d7.66(11.95%) 0.001782718 - 1.063139607
403 RY*(4)N19 s(12.29%)p6.09(74.86%)d1.05(12.84%) 0.001017948 - 1.097045723
404 RY*(5)N19 s(51.49%)p0.78(39.95%)d0.17(8.57%) 0.000855824 - 1.267339525
405 RY*(6)N19 s(9.88%)p7.67(75.76%)d1.45(14.36%) 0.000560288 - 1.222899946
406 RY*(7)N19 s(13.14%)p4.39(57.73%)d2.22(29.14%) 0.000365739 - 1.601019065
407 RY*(8)N19 s(4.58%)p3.04(13.93%)d17.79(81.49%) 0.000241732 - 3.025675597
408 RY*(9)N19 s(22.21%)p0.75(16.76%)d2.75(61.02%) 0.000190265 - 2.383119997
409 RY*(10)N19 s(28.67%)p1.27(36.32%)d1.22(35.01%) 0.000139468 - 1.903037305
410 RY*(11)N19 s(0.93%)p18.91(17.57%)d87.73(81.50%) 0.000118009 - 3.697766069
411 RY*(12)N19 s(1.19%)p7.42(8.81%)d75.76(90.00%) 0.000087717 - 2.669747808
412 RY*(13)N19 s(0.48%)p51.43(24.82%)d99.99(74.70%) 0.000089376 - 2.876580388
413 RY*(14)N19 s(0.16%)p99.99(38.11%)d99.99(61.73%) 0.000052725 - 2.858903038
414 RY*(15)N19 s(6.07%)p3.42(20.77%)d12.06(73.17%) 0.000031071 - 2.813522791
415 RY*(16)N19 s(0.38%)p68.33(26.08%)d99.99(73.54%) 0.000024490 - 3.967046205
416 RY*(17)N19 s(1.86%)p39.71(73.72%)d13.16(24.43%) 0.000003671 - 3.601155374
417 RY*(18)N19 s(4.17%)p1.21(5.07%)d21.77(90.76%) 0.000009422 - 4.446047238
418 RY*(19)N19 s(0.36%)p99.99(70.25%)d81.90(29.39%) 0.000012756 - 3.751562087
419 RY*(20)N19 s(0.09%)p38.05(3.26%)d99.99(96.66%) 0.000006128 - 4.818318887
420 RY*(21)N19 s(1.71%)p33.23(56.83%)d24.24(41.46%) 0.000007774 - 3.088971368
421 RY*(22)N19 s(99.16%)p0.00(0.26%)d0.01(0.59%) 0.000000582 - 34.851184512
422 RY*(1)C20 s(12.38%)p4.85(60.06%)d2.23(27.56%) 0.002236643 - 1.132667137
423 RY*(2)C20 s(0.04%)p99.99(92.15%)d99.99(7.81%) 0.002009580 - 0.892093230
424 RY*(3)C20 s(0.43%)p99.99(92.15%)d17.11(7.42%) 0.001162716 - 1.063888027
425 RY*(4)C20 s(22.21%)p1.85(41.04%)d1.66(36.75%) 0.000506234 - 1.002475258
426 RY*(5)C20 s(2.88%)p10.69(30.80%)d23.02(66.32%) 0.000196113 - 0.998646258
427 RY*(6)C20 s(4.41%)p8.08(35.67%)d13.57(59.91%) 0.000180018 - 1.197463610
428 RY*(7)C20 s(16.89%)p1.77(29.82%)d3.16(53.29%) 0.000102455 - 1.447448895
429 RY*(8)C20 s(13.41%)p2.23(29.86%)d4.23(56.73%) 0.000084673 - 1.207973564
430 RY*(9)C20 s(15.88%)p2.59(41.08%)d2.71(43.04%) 0.000053484 - 1.619599382
431 RY*(10)C20 s(8.19%)p4.86(39.79%)d6.35(52.02%) 0.000035800 - 1.425164606
432 RY*(11)C20 s(4.16%)p2.00(8.32%)d21.06(87.53%) 0.000010789 - 3.187602869
433 RY*(12)C20 s(3.94%)p23.03(90.66%)d1.37(5.40%) 0.000007958 - 2.212818656
434 RY*(13)C20 s(13.72%)p1.46(19.97%)d4.83(66.30%) 0.000005490 - 1.561204852
435 RY*(14)C20 s(3.97%)p19.32(76.74%)d4.86(19.29%) 0.000011289 - 2.746866660
436 RY*(15)C20 s(95.83%)p0.02(1.74%)d0.03(2.43%) 0.000000345 - 22.228571354
437 RY*(16)C20 s(1.25%)p7.85(9.82%)d71.09(88.93%) 0.000005385 - 3.254223465
438 RY*(17)C20 s(49.70%)p0.81(40.18%)d0.20(10.12%) 0.000009956 - 1.095299563
439 RY*(18)C20 s(1.74%)p1.27(2.21%)d55.13(96.04%) 0.000001803 - 3.387829976
440 RY*(19)C20 s(1.23%)p77.99(96.18%)d2.09(2.58%) 0.000008377 - 2.646371412
441 RY*(20)C20 s(0.60%)p21.06(12.59%)d99.99(86.81%) 0.000003666 - 3.161277422
442 RY*(21)C20 s(24.00%)p1.16(27.77%)d2.01(48.23%) 0.000008429 - 1.456324924
443 RY*(22)C20 s(3.11%)p7.04(21.89%)d24.12(75.00%) 0.000008799 - 2.527873397
444 RY*(1)H21 s(94.83%)p0.05(5.17%) 0.000627812 - 0.686435832
445 RY*(2)H21 s(81.82%)p0.22(18.18%) 0.000240477 - 2.197269312
446 RY*(3)H21 s(16.57%)p5.03(83.43%) 0.000101774 - 1.988924657
447 RY*(4)H21 s(3.05%)p31.79(96.95%) 0.000067440 - 2.386972757
448 RY*(5)H21 s(3.75%)p25.64(96.25%) 0.000033498 - 2.621819796
449 RY*(1)H22 s(95.88%)p0.04(4.12%) 0.000600606 - 0.633713152
450 RY*(2)H22 s(86.26%)p0.16(13.74%) 0.000198144 - 2.205641932
451 RY*(3)H22 s(10.00%)p9.00(90.00%) 0.000108540 - 1.972988166
452 RY*(4)H22 s(1.78%)p55.19(98.22%) 0.000055516 - 2.617683448
453 RY*(5)H22 s(6.11%)p15.36(93.89%) 0.000036715 - 2.412035926
454 RY*(1)H23 s(99.95%)p0.00(0.05%) 0.002302492 - 0.853785389
455 RY*(2)H23 s(95.23%)p0.05(4.77%) 0.000225149 - 1.985700882
456 RY*(3)H23 s(4.55%)p20.99(95.45%) 0.000124918 - 2.210530025
457 RY*(4)H23 s(0.01%)p99.99(99.99%) 0.000101107 - 1.965215859
458 RY*(5)H23 s(0.29%)p99.99(99.71%) 0.000037578 - 2.761748386
459 RY*(1)H24 s(98.54%)p0.01(1.46%) 0.000965911 - 0.627686996
460 RY*(2)H24 s(82.24%)p0.22(17.76%) 0.000341316 - 2.202071702
461 RY*(3)H24 s(13.11%)p6.63(86.89%) 0.000102573 - 2.201247656
462 RY*(4)H24 s(1.37%)p71.90(98.63%) 0.000062824 - 2.255184741
463 RY*(5)H24 s(4.77%)p19.95(95.23%) 0.000051351 - 2.917025798
464 RY*(1)H25 s(99.79%)p0.00(0.21%) 0.002160934 - 1.045230860
465 RY*(2)H25 s(64.96%)p0.54(35.04%) 0.000265039 - 1.872146801
466 RY*(3)H25 s(0.07%)p99.99(99.93%) 0.000120515 - 2.322171046
467 RY*(4)H25 s(33.39%)p1.99(66.61%) 0.000072352 - 2.164052179
468 RY*(5)H25 s(1.82%)p53.93(98.18%) 0.000054285 - 2.846898953
469 RY*(1)H26 s(98.88%)p0.01(1.12%) 0.001300910 - 0.859755087
470 RY*(2)H26 s(90.31%)p0.11(9.69%) 0.000375188 - 2.017900404
471 RY*(3)H26 s(7.77%)p11.87(92.23%) 0.000100032 - 2.183766269
472 RY*(4)H26 s(1.74%)p56.44(98.26%) 0.000047489 - 2.957459008
473 RY*(5)H26 s(1.34%)p73.82(98.66%) 0.000050821 - 2.214654836
474 RY*(1)H27 s(99.39%)p0.01(0.61%) 0.001184325 - 0.619108119
475 RY*(2)H27 s(79.79%)p0.25(20.21%) 0.000301390 - 2.178879778
476 RY*(3)H27 s(9.03%)p10.08(90.97%) 0.000089618 - 2.188181834
477 RY*(4)H27 s(0.75%)p99.99(99.25%) 0.000052766 - 2.230626494
478 RY*(5)H27 s(11.09%)p8.02(88.91%) 0.000034555 - 2.950592169
479 RY*(1)H28 s(99.83%)p0.00(0.17%) 0.002611856 - 0.614727017
480 RY*(2)H28 s(86.83%)p0.15(13.17%) 0.000219897 - 2.295408346
481 RY*(3)H28 s(5.51%)p17.15(94.49%) 0.000116799 - 2.576119573
482 RY*(4)H28 s(1.09%)p90.54(98.91%) 0.000064423 - 3.032563265
483 RY*(5)H28 s(6.77%)p13.76(93.23%) 0.000073388 - 2.451916821

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 334, 335 1.972098992 - -0.634697299
2 BD(1)C1-O16 336, 337 1.986164077 - -0.803746327
3 BD(1)C1-N19 338, 339 1.979699831 - -0.703401720
4 BD(1)C1-H28 340, 341 1.982990825 - -0.506845352
5 BD(1)C2-C3 342, 343 1.964113853 - -0.679150561
6 BD(1)C2-C7 344, 345 1.973668760 - -0.698345664
7 BD(2)C2-C7 346, 347 1.711582322 - -0.250521427
8 BD(1)C3-C4 348, 349 1.973119218 - -0.726381102
9 BD(2)C3-C4 350, 351 1.697518110 - -0.266519232
10 BD(1)C3-H15 352, 353 1.977058981 - -0.516910888
11 BD(1)C4-C5 354, 355 1.973798891 - -0.714768827
12 BD(1)C4-O12 356, 357 1.986220328 - -0.888845092
13 BD(1)C5-C6 358, 359 1.973950516 - -0.728175345
14 BD(2)C5-C6 360, 361 1.704355438 - -0.269454687
15 BD(1)C5-O10 362, 363 1.986627705 - -0.894156313
16 BD(1)C6-C7 364, 365 1.970428332 - -0.687627796
17 BD(1)C6-H9 366, 367 1.978390257 - -0.524618852
18 BD(1)C7-H8 368, 369 1.977040937 - -0.512898351
19 BD(1)O10-C11 370, 371 1.988564564 - -0.818157705
20 BD(1)C11-O12 372, 373 1.988689463 - -0.819661398
21 BD(1)C11-H13 374, 375 1.990360523 - -0.558459130
22 BD(1)C11-H14 376, 377 1.992160415 - -0.553871554
23 BD(1)O16-C17 378, 379 1.986810692 - -0.780396461
24 BD(1)C17-C18 380, 381 1.986782869 - -0.620199397
25 BD(1)C17-H26 382, 383 1.987222370 - -0.510214469
26 BD(1)C17-H27 384, 385 1.986994995 - -0.514447374
27 BD(1)C18-N19 386, 387 1.977250147 - -0.699391944
28 BD(1)C18-H24 388, 389 1.981870502 - -0.517258356
29 BD(1)C18-H25 390, 391 1.987140338 - -0.511059764
30 BD(1)N19-C20 392, 393 1.983885103 - -0.716030849
31 BD(1)C20-H21 394, 395 1.989931461 - -0.512253241
32 BD(1)C20-H22 396, 397 1.990319183 - -0.513233096
33 BD(1)C20-H23 398, 399 1.994235385 - -0.512186610
34 CR(1)C1 400 1.999053345 - -10.122023040
35 CR(1)C2 401 1.998968923 - -10.031932951
36 CR(1)C3 402 1.998919325 - -10.026332532
37 CR(1)C4 403 1.998645142 - -10.097999667
38 CR(1)C5 404 1.998645871 - -10.099607007
39 CR(1)C6 405 1.999041119 - -10.032936177
40 CR(1)C7 406 1.999074553 - -10.028897235
41 CR(1)O10 407 1.999741045 - -18.966763215
42 CR(1)C11 408 1.999296262 - -10.184172381
43 CR(1)O12 409 1.999741340 - -18.965337256
44 CR(1)O16 410 1.999767197 - -18.923487343
45 CR(1)C17 411 1.999218011 - -10.092577383
46 CR(1)C18 412 1.999293612 - -10.064975591
47 CR(1)N19 413 1.999398988 - -14.147405150
48 CR(1)C20 414 1.999341234 - -10.056113851
49 LP(1)O10 415 1.964738775 - -0.603122674
50 LP(2)O10 416 1.861003932 - -0.331790074
51 LP(1)O12 417 1.964198026 - -0.602161374
52 LP(2)O12 418 1.864149995 - -0.330315924
53 LP(1)O16 419 1.969198560 - -0.562800079
54 LP(2)O16 420 1.923584846 - -0.290572472
55 LP(1)N19 421 1.879390499 - -0.286866284
56 RY*(1)C1 422 0.007480668 - 1.103489943
57 RY*(2)C1 423 0.005228106 - 0.923930599
58 RY*(3)C1 424 0.003540151 - 1.203096932
59 RY*(4)C1 425 0.002111239 - 1.401159266
60 RY*(5)C1 426 0.001060669 - 1.883633835
61 RY*(6)C1 427 0.000972100 - 1.907857384
62 RY*(7)C1 428 0.000664917 - 2.010477032
63 RY*(8)C1 429 0.000484540 - 2.488872128
64 RY*(9)C1 430 0.000374215 - 1.953611300
65 RY*(10)C1 431 0.000207737 - 3.108207054
66 RY*(11)C1 432 0.000160709 - 2.150269166
67 RY*(12)C1 433 0.000098655 - 2.383645410
68 RY*(13)C1 434 0.000090559 - 2.869622413
69 RY*(14)C1 435 0.000060036 - 2.518458385
70 RY*(15)C1 436 0.000036704 - 2.070125734
71 RY*(16)C1 437 0.000017483 - 3.175386948
72 RY*(17)C1 438 0.000019036 - 2.349143990
73 RY*(18)C1 439 0.000016858 - 3.947156088
74 RY*(19)C1 440 0.000022342 - 3.890076058
75 RY*(20)C1 441 0.000003821 - 3.304932782
76 RY*(21)C1 442 0.000003457 - 2.439019341
77 RY*(22)C1 443 0.000002064 - 17.188613279
78 RY*(1)C2 444 0.007300619 - 1.334954733
79 RY*(2)C2 445 0.003652452 - 1.295620239
80 RY*(3)C2 446 0.002876726 - 0.766514644
81 RY*(4)C2 447 0.001347272 - 1.073566840
82 RY*(5)C2 448 0.000674913 - 3.079658806
83 RY*(6)C2 449 0.000591376 - 2.646407932
84 RY*(7)C2 450 0.000550245 - 3.020569470
85 RY*(8)C2 451 0.000318286 - 1.703308727
86 RY*(9)C2 452 0.000260577 - 2.601648120
87 RY*(10)C2 453 0.000123346 - 1.430495867
88 RY*(11)C2 454 0.000097132 - 2.725180133
89 RY*(12)C2 455 0.000085466 - 2.788163353
90 RY*(13)C2 456 0.000057694 - 1.577135450
91 RY*(14)C2 457 0.000046233 - 4.013720028
92 RY*(15)C2 458 0.000033485 - 2.333045022
93 RY*(16)C2 459 0.000019640 - 3.245679773
94 RY*(17)C2 460 0.000026376 - 2.702918057
95 RY*(18)C2 461 0.000021761 - 4.532408689
96 RY*(19)C2 462 0.000004292 - 3.024769996
97 RY*(20)C2 463 0.000008805 - 1.715818810
98 RY*(21)C2 464 0.000005843 - 15.887008575
99 RY*(22)C2 465 0.000002824 - 3.312067289
100 RY*(1)C3 466 0.005060716 - 1.381807882
101 RY*(2)C3 467 0.003821729 - 1.218688021
102 RY*(3)C3 468 0.001514754 - 0.687320963
103 RY*(4)C3 469 0.000971838 - 2.630929121
104 RY*(5)C3 470 0.000526442 - 1.997395006
105 RY*(6)C3 471 0.000404160 - 1.705733647
106 RY*(7)C3 472 0.000305180 - 2.633189380
107 RY*(8)C3 473 0.000207382 - 1.510084981
108 RY*(9)C3 474 0.000144987 - 3.253962746
109 RY*(10)C3 475 0.000094398 - 2.264118328
110 RY*(11)C3 476 0.000070586 - 1.901233361
111 RY*(12)C3 477 0.000071905 - 1.490764887
112 RY*(13)C3 478 0.000051245 - 3.626865802
113 RY*(14)C3 479 0.000028221 - 2.918760802
114 RY*(15)C3 480 0.000026074 - 1.901099040
115 RY*(16)C3 481 0.000017888 - 3.640298367
116 RY*(17)C3 482 0.000018899 - 1.449466540
117 RY*(18)C3 483 0.000001989 - 3.482333298
118 RY*(19)C3 484 0.000011271 - 2.403774601
119 RY*(20)C3 485 0.000004867 - 16.923315772
120 RY*(21)C3 486 0.000006677 - 2.591816996
121 RY*(22)C3 487 0.000002953 - 3.442566291
122 RY*(1)C4 488 0.005036433 - 1.254884605
123 RY*(2)C4 489 0.003341084 - 1.998116633
124 RY*(3)C4 490 0.001943117 - 1.608914743
125 RY*(4)C4 491 0.001637342 - 1.813350854
126 RY*(5)C4 492 0.000675123 - 2.346690934
127 RY*(6)C4 493 0.000655078 - 1.371073917
128 RY*(7)C4 494 0.000426964 - 1.861109800
129 RY*(8)C4 495 0.000321319 - 3.254359531
130 RY*(9)C4 496 0.000233150 - 2.371243950
131 RY*(10)C4 497 0.000187134 - 3.175079571
132 RY*(11)C4 498 0.000109927 - 2.948902222
133 RY*(12)C4 499 0.000065782 - 2.405326873
134 RY*(13)C4 500 0.000065000 - 3.629353496
135 RY*(14)C4 501 0.000074145 - 4.272506107
136 RY*(15)C4 502 0.000038757 - 2.945963985
137 RY*(16)C4 503 0.000012122 - 1.524864038
138 RY*(17)C4 504 0.000008047 - 1.995362480
139 RY*(18)C4 505 0.000005444 - 2.098921117
140 RY*(19)C4 506 0.000006952 - 1.480574378
141 RY*(20)C4 507 0.000013785 - 5.706281492
142 RY*(21)C4 508 0.000009157 - 11.355823122
143 RY*(22)C4 509 0.000004059 - 3.463640877
144 RY*(1)C5 510 0.005209740 - 1.210344940
145 RY*(2)C5 511 0.003381958 - 1.883609666
146 RY*(3)C5 512 0.001916786 - 1.656527093
147 RY*(4)C5 513 0.001870830 - 1.706773902
148 RY*(5)C5 514 0.000818068 - 2.202370731
149 RY*(6)C5 515 0.000578342 - 2.111825044
150 RY*(7)C5 516 0.000471913 - 1.423830820
151 RY*(8)C5 517 0.000327255 - 2.990085204
152 RY*(9)C5 518 0.000218800 - 2.165741022
153 RY*(10)C5 519 0.000168665 - 3.323067866
154 RY*(11)C5 520 0.000110285 - 2.648791282
155 RY*(12)C5 521 0.000072721 - 3.908001125
156 RY*(13)C5 522 0.000049211 - 3.349869315
157 RY*(14)C5 523 0.000051892 - 2.862391161
158 RY*(15)C5 524 0.000025714 - 3.093422432
159 RY*(16)C5 525 0.000004925 - 2.304243699
160 RY*(17)C5 526 0.000009450 - 0.767509288
161 RY*(18)C5 527 0.000012848 - 5.302063783
162 RY*(19)C5 528 0.000008925 - 1.222526162
163 RY*(20)C5 529 0.000001182 - 2.755604265
164 RY*(21)C5 530 0.000005396 - 12.350051495
165 RY*(22)C5 531 0.000003762 - 3.515675335
166 RY*(1)C6 532 0.005123066 - 1.372245097
167 RY*(2)C6 533 0.002455734 - 1.213859497
168 RY*(3)C6 534 0.000959720 - 1.382447490
169 RY*(4)C6 535 0.000921433 - 1.389316041
170 RY*(5)C6 536 0.000602812 - 1.853970313
171 RY*(6)C6 537 0.000229346 - 2.349997910
172 RY*(7)C6 538 0.000185258 - 1.876306330
173 RY*(8)C6 539 0.000173366 - 2.721621335
174 RY*(9)C6 540 0.000091790 - 1.322257497
175 RY*(10)C6 541 0.000086121 - 1.807139607
176 RY*(11)C6 542 0.000070461 - 1.571827273
177 RY*(12)C6 543 0.000059296 - 3.919978981
178 RY*(13)C6 544 0.000025659 - 2.138983706
179 RY*(14)C6 545 0.000024783 - 1.559648075
180 RY*(15)C6 546 0.000022464 - 1.715834723
181 RY*(16)C6 547 0.000017489 - 1.723028765
182 RY*(17)C6 548 0.000006839 - 2.598797795
183 RY*(18)C6 549 0.000000509 - 3.325673190
184 RY*(19)C6 550 0.000001685 - 18.847916533
185 RY*(20)C6 551 0.000001847 - 2.727756976
186 RY*(21)C6 552 0.000008859 - 2.408841927
187 RY*(22)C6 553 0.000000906 - 3.448425160
188 RY*(1)C7 554 0.005666126 - 1.362838709
189 RY*(2)C7 555 0.002170804 - 1.034673979
190 RY*(3)C7 556 0.001143387 - 0.540518873
191 RY*(4)C7 557 0.000691312 - 1.965100383
192 RY*(5)C7 558 0.000595822 - 2.020808545
193 RY*(6)C7 559 0.000458485 - 1.836044381
194 RY*(7)C7 560 0.000309496 - 1.893136096
195 RY*(8)C7 561 0.000160019 - 2.983608723
196 RY*(9)C7 562 0.000106587 - 1.239306181
197 RY*(10)C7 563 0.000066923 - 1.363857768
198 RY*(11)C7 564 0.000074888 - 2.532985043
199 RY*(12)C7 565 0.000051751 - 2.556411012
200 RY*(13)C7 566 0.000038024 - 3.559800713
201 RY*(14)C7 567 0.000031826 - 2.766921482
202 RY*(15)C7 568 0.000023710 - 1.987375825
203 RY*(16)C7 569 0.000008001 - 1.799059992
204 RY*(17)C7 570 0.000005130 - 2.865791449
205 RY*(18)C7 571 0.000001776 - 3.416576268
206 RY*(19)C7 572 0.000007395 - 3.287215087
207 RY*(20)C7 573 0.000006590 - 3.080803369
208 RY*(21)C7 574 0.000005188 - 15.929244272
209 RY*(22)C7 575 0.000001962 - 3.534768909
210 RY*(1)H8 576 0.000739151 - 1.664985939
211 RY*(2)H8 577 0.000222159 - 1.970983184
212 RY*(3)H8 578 0.000172270 - 1.876664304
213 RY*(4)H8 579 0.000053299 - 2.576074131
214 RY*(5)H8 580 0.000030896 - 2.639140995
215 RY*(1)H9 581 0.000836629 - 1.337768027
216 RY*(2)H9 582 0.000230389 - 1.973248242
217 RY*(3)H9 583 0.000180905 - 1.822352818
218 RY*(4)H9 584 0.000047308 - 2.741299025
219 RY*(5)H9 585 0.000032588 - 2.632052225
220 RY*(1)O10 586 0.002576427 - 0.718463170
221 RY*(2)O10 587 0.002501448 - 1.211567456
222 RY*(3)O10 588 0.000817560 - 1.759594829
223 RY*(4)O10 589 0.000656023 - 0.958956499
224 RY*(5)O10 590 0.000529500 - 1.212355976
225 RY*(6)O10 591 0.000218232 - 1.359037398
226 RY*(7)O10 592 0.000176490 - 1.637737280
227 RY*(8)O10 593 0.000114875 - 3.277426595
228 RY*(9)O10 594 0.000058704 - 2.593673050
229 RY*(10)O10 595 0.000047336 - 2.615124669
230 RY*(11)O10 596 0.000019270 - 3.768673373
231 RY*(12)O10 597 0.000026057 - 3.608162376
232 RY*(13)O10 598 0.000005213 - 4.756357494
233 RY*(14)O10 599 0.000000863 - 6.246370155
234 RY*(15)O10 600 0.000000119 - 49.311433348
235 RY*(16)O10 601 0.000002053 - 5.503525979
236 RY*(17)O10 602 0.000009860 - 2.016757545
237 RY*(18)O10 603 0.000001672 - 6.404738590
238 RY*(19)O10 604 0.000006581 - 1.311259487
239 RY*(20)O10 605 0.000003130 - 5.734589385
240 RY*(21)O10 606 0.000000801 - 4.848784095
241 RY*(22)O10 607 0.000000820 - 6.312250998
242 RY*(1)C11 608 0.005491868 - 0.886973293
243 RY*(2)C11 609 0.002934317 - 1.087314565
244 RY*(3)C11 610 0.001845078 - 1.582938167
245 RY*(4)C11 611 0.001316656 - 1.349202644
246 RY*(5)C11 612 0.000956755 - 1.038859953
247 RY*(6)C11 613 0.000490817 - 1.567979719
248 RY*(7)C11 614 0.000315065 - 2.024179151
249 RY*(8)C11 615 0.000320716 - 2.154908141
250 RY*(9)C11 616 0.000036544 - 2.528946750
251 RY*(10)C11 617 0.000005252 - 0.975458319
252 RY*(11)C11 618 0.000004827 - 0.798990458
253 RY*(12)C11 619 0.000013617 - 2.534634642
254 RY*(13)C11 620 0.000009242 - 1.152273629
255 RY*(14)C11 621 0.000003864 - 2.163574304
256 RY*(15)C11 622 0.000004548 - 2.360540401
257 RY*(16)C11 623 0.000005442 - 3.103888877
258 RY*(17)C11 624 0.000000852 - 22.520245765
259 RY*(18)C11 625 0.000010169 - 2.995336202
260 RY*(19)C11 626 0.000006299 - 1.014373869
261 RY*(20)C11 627 0.000002294 - 2.530388808
262 RY*(21)C11 628 0.000008156 - 2.543653546
263 RY*(22)C11 629 0.000004534 - 2.719191723
264 RY*(1)O12 630 0.002633833 - 1.145304210
265 RY*(2)O12 631 0.002030566 - 0.776518562
266 RY*(3)O12 632 0.000865500 - 1.609055585
267 RY*(4)O12 633 0.000629164 - 1.154243799
268 RY*(5)O12 634 0.000370776 - 1.091958575
269 RY*(6)O12 635 0.000197272 - 1.778415255
270 RY*(7)O12 636 0.000195927 - 1.271079967
271 RY*(8)O12 637 0.000112308 - 3.517111649
272 RY*(9)O12 638 0.000086483 - 2.320986817
273 RY*(10)O12 639 0.000034946 - 2.991757217
274 RY*(11)O12 640 0.000027900 - 1.729369142
275 RY*(12)O12 641 0.000024122 - 2.127993068
276 RY*(13)O12 642 0.000021041 - 4.066570824
277 RY*(14)O12 643 0.000015957 - 4.043284046
278 RY*(15)O12 644 0.000000069 - 49.351199059
279 RY*(16)O12 645 0.000003811 - 4.925263477
280 RY*(17)O12 646 0.000000249 - 4.901304611
281 RY*(18)O12 647 0.000000262 - 6.683522842
282 RY*(19)O12 648 0.000002087 - 2.588525215
283 RY*(20)O12 649 0.000000793 - 6.268866972
284 RY*(21)O12 650 0.000001567 - 6.294215509
285 RY*(22)O12 651 0.000000390 - 6.638785494
286 RY*(1)H13 652 0.000869678 - 0.512412777
287 RY*(2)H13 653 0.000201126 - 2.260375991
288 RY*(3)H13 654 0.000077208 - 2.192206272
289 RY*(4)H13 655 0.000047060 - 2.201670257
290 RY*(5)H13 656 0.000023502 - 2.891094878
291 RY*(1)H14 657 0.001613251 - 0.652601167
292 RY*(2)H14 658 0.000217517 - 2.118636723
293 RY*(3)H14 659 0.000078259 - 2.199652254
294 RY*(4)H14 660 0.000053278 - 2.195550007
295 RY*(5)H14 661 0.000046152 - 2.851490879
296 RY*(1)H15 662 0.004188354 - 0.648740988
297 RY*(2)H15 663 0.000362174 - 2.349260026
298 RY*(3)H15 664 0.000221187 - 2.045897412
299 RY*(4)H15 665 0.000043212 - 2.904868880
300 RY*(5)H15 666 0.000042256 - 2.735444629
301 RY*(1)O16 667 0.002791952 - 0.691536977
302 RY*(2)O16 668 0.002576146 - 1.068934953
303 RY*(3)O16 669 0.001072306 - 1.403989759
304 RY*(4)O16 670 0.000873066 - 0.905044126
305 RY*(5)O16 671 0.000424008 - 0.947027173
306 RY*(6)O16 672 0.000256087 - 1.279508396
307 RY*(7)O16 673 0.000181879 - 1.830698742
308 RY*(8)O16 674 0.000111800 - 3.041338901
309 RY*(9)O16 675 0.000083444 - 1.590334951
310 RY*(10)O16 676 0.000056955 - 2.470506116
311 RY*(11)O16 677 0.000043679 - 4.631596880
312 RY*(12)O16 678 0.000029857 - 2.832160484
313 RY*(13)O16 679 0.000005309 - 4.870473281
314 RY*(14)O16 680 0.000014604 - 2.573799714
315 RY*(15)O16 681 0.000000125 - 49.415032407
316 RY*(16)O16 682 0.000002197 - 6.571540789
317 RY*(17)O16 683 0.000006014 - 4.701395392
318 RY*(18)O16 684 0.000003569 - 6.044985970
319 RY*(19)O16 685 0.000008622 - 3.974594135
320 RY*(20)O16 686 0.000005558 - 4.393814839
321 RY*(21)O16 687 0.000001556 - 6.480764430
322 RY*(22)O16 688 0.000002636 - 6.125950024
323 RY*(1)C17 689 0.003940289 - 0.814899766
324 RY*(2)C17 690 0.002387551 - 0.959858024
325 RY*(3)C17 691 0.001911323 - 1.333422197
326 RY*(4)C17 692 0.001059911 - 1.226772205
327 RY*(5)C17 693 0.000405892 - 1.737084031
328 RY*(6)C17 694 0.000326767 - 1.451935547
329 RY*(7)C17 695 0.000216145 - 1.953795161
330 RY*(8)C17 696 0.000170231 - 2.363442176
331 RY*(9)C17 697 0.000082289 - 2.398786769
332 RY*(10)C17 698 0.000053446 - 2.659708340
333 RY*(11)C17 699 0.000036073 - 1.695020172
334 RY*(12)C17 700 0.000011877 - 2.512176614
335 RY*(13)C17 701 0.000006145 - 2.605371276
336 RY*(14)C17 702 0.000012261 - 0.889669256
337 RY*(15)C17 703 0.000010815 - 2.139936763
338 RY*(16)C17 704 0.000007169 - 2.852096415
339 RY*(17)C17 705 0.000013806 - 1.947026377
340 RY*(18)C17 706 0.000002080 - 2.953395866
341 RY*(19)C17 707 0.000006854 - 2.223887390
342 RY*(20)C17 708 0.000005700 - 2.603715775
343 RY*(21)C17 709 0.000000663 - 21.792070552
344 RY*(22)C17 710 0.000003100 - 0.849009311
345 RY*(1)C18 711 0.002670225 - 1.245772224
346 RY*(2)C18 712 0.002160205 - 1.061011315
347 RY*(3)C18 713 0.001611944 - 1.058461131
348 RY*(4)C18 714 0.000919957 - 0.820370797
349 RY*(5)C18 715 0.000473732 - 1.346925766
350 RY*(6)C18 716 0.000378274 - 1.175660993
351 RY*(7)C18 717 0.000197644 - 2.345954468
352 RY*(8)C18 718 0.000164595 - 2.151711062
353 RY*(9)C18 719 0.000105553 - 2.186717420
354 RY*(10)C18 720 0.000077708 - 1.384047849
355 RY*(11)C18 721 0.000043794 - 3.471610723
356 RY*(12)C18 722 0.000041645 - 1.116023751
357 RY*(13)C18 723 0.000014811 - 2.191411955
358 RY*(14)C18 724 0.000006485 - 2.401012517
359 RY*(15)C18 725 0.000003373 - 3.476039913
360 RY*(16)C18 726 0.000010450 - 2.732078764
361 RY*(17)C18 727 0.000001118 - 2.813678021
362 RY*(18)C18 728 0.000008239 - 3.174401035
363 RY*(19)C18 729 0.000010836 - 1.565089280
364 RY*(20)C18 730 0.000002738 - 3.299181897
365 RY*(21)C18 731 0.000006446 - 1.697590355
366 RY*(22)C18 732 0.000000561 - 19.964185517
367 RY*(1)N19 733 0.008296188 - 0.748759006
368 RY*(2)N19 734 0.002020398 - 1.094311934
369 RY*(3)N19 735 0.001782718 - 1.063139607
370 RY*(4)N19 736 0.001017948 - 1.097045723
371 RY*(5)N19 737 0.000855824 - 1.267339525
372 RY*(6)N19 738 0.000560288 - 1.222899946
373 RY*(7)N19 739 0.000365739 - 1.601019065
374 RY*(8)N19 740 0.000241732 - 3.025675597
375 RY*(9)N19 741 0.000190265 - 2.383119997
376 RY*(10)N19 742 0.000139468 - 1.903037305
377 RY*(11)N19 743 0.000118009 - 3.697766069
378 RY*(12)N19 744 0.000087717 - 2.669747808
379 RY*(13)N19 745 0.000089376 - 2.876580388
380 RY*(14)N19 746 0.000052725 - 2.858903038
381 RY*(15)N19 747 0.000031071 - 2.813522791
382 RY*(16)N19 748 0.000024490 - 3.967046205
383 RY*(17)N19 749 0.000003671 - 3.601155374
384 RY*(18)N19 750 0.000009422 - 4.446047238
385 RY*(19)N19 751 0.000012756 - 3.751562087
386 RY*(20)N19 752 0.000006128 - 4.818318887
387 RY*(21)N19 753 0.000007774 - 3.088971368
388 RY*(22)N19 754 0.000000582 - 34.851184512
389 RY*(1)C20 755 0.002236643 - 1.132667137
390 RY*(2)C20 756 0.002009580 - 0.892093230
391 RY*(3)C20 757 0.001162716 - 1.063888027
392 RY*(4)C20 758 0.000506234 - 1.002475258
393 RY*(5)C20 759 0.000196113 - 0.998646258
394 RY*(6)C20 760 0.000180018 - 1.197463610
395 RY*(7)C20 761 0.000102455 - 1.447448895
396 RY*(8)C20 762 0.000084673 - 1.207973564
397 RY*(9)C20 763 0.000053484 - 1.619599382
398 RY*(10)C20 764 0.000035800 - 1.425164606
399 RY*(11)C20 765 0.000010789 - 3.187602869
400 RY*(12)C20 766 0.000007958 - 2.212818656
401 RY*(13)C20 767 0.000005490 - 1.561204852
402 RY*(14)C20 768 0.000011289 - 2.746866660
403 RY*(15)C20 769 0.000000345 - 22.228571354
404 RY*(16)C20 770 0.000005385 - 3.254223465
405 RY*(17)C20 771 0.000009956 - 1.095299563
406 RY*(18)C20 772 0.000001803 - 3.387829976
407 RY*(19)C20 773 0.000008377 - 2.646371412
408 RY*(20)C20 774 0.000003666 - 3.161277422
409 RY*(21)C20 775 0.000008429 - 1.456324924
410 RY*(22)C20 776 0.000008799 - 2.527873397
411 RY*(1)H21 777 0.000627812 - 0.686435832
412 RY*(2)H21 778 0.000240477 - 2.197269312
413 RY*(3)H21 779 0.000101774 - 1.988924657
414 RY*(4)H21 780 0.000067440 - 2.386972757
415 RY*(5)H21 781 0.000033498 - 2.621819796
416 RY*(1)H22 782 0.000600606 - 0.633713152
417 RY*(2)H22 783 0.000198144 - 2.205641932
418 RY*(3)H22 784 0.000108540 - 1.972988166
419 RY*(4)H22 785 0.000055516 - 2.617683448
420 RY*(5)H22 786 0.000036715 - 2.412035926
421 RY*(1)H23 787 0.002302492 - 0.853785389
422 RY*(2)H23 788 0.000225149 - 1.985700882
423 RY*(3)H23 789 0.000124918 - 2.210530025
424 RY*(4)H23 790 0.000101107 - 1.965215859
425 RY*(5)H23 791 0.000037578 - 2.761748386
426 RY*(1)H24 792 0.000965911 - 0.627686996
427 RY*(2)H24 793 0.000341316 - 2.202071702
428 RY*(3)H24 794 0.000102573 - 2.201247656
429 RY*(4)H24 795 0.000062824 - 2.255184741
430 RY*(5)H24 796 0.000051351 - 2.917025798
431 RY*(1)H25 797 0.002160934 - 1.045230860
432 RY*(2)H25 798 0.000265039 - 1.872146801
433 RY*(3)H25 799 0.000120515 - 2.322171046
434 RY*(4)H25 800 0.000072352 - 2.164052179
435 RY*(5)H25 801 0.000054285 - 2.846898953
436 RY*(1)H26 802 0.001300910 - 0.859755087
437 RY*(2)H26 803 0.000375188 - 2.017900404
438 RY*(3)H26 804 0.000100032 - 2.183766269
439 RY*(4)H26 805 0.000047489 - 2.957459008
440 RY*(5)H26 806 0.000050821 - 2.214654836
441 RY*(1)H27 807 0.001184325 - 0.619108119
442 RY*(2)H27 808 0.000301390 - 2.178879778
443 RY*(3)H27 809 0.000089618 - 2.188181834
444 RY*(4)H27 810 0.000052766 - 2.230626494
445 RY*(5)H27 811 0.000034555 - 2.950592169
446 RY*(1)H28 812 0.002611856 - 0.614727017
447 RY*(2)H28 813 0.000219897 - 2.295408346
448 RY*(3)H28 814 0.000116799 - 2.576119573
449 RY*(4)H28 815 0.000064423 - 3.032563265
450 RY*(5)H28 816 0.000073388 - 2.451916821
451 BD*(1)C1-C2 0.035742271 - 0.424574044
452 BD*(1)C1-O16 0.044422429 - 0.286084201
453 BD*(1)C1-N19 0.042175816 - 0.339969216
454 BD*(1)C1-H28 0.052423711 - 0.374167276
455 BD*(1)C2-C3 0.023516896 - 0.559136739
456 BD*(1)C2-C7 0.020731992 - 0.583165271
457 BD*(2)C2-C7 0.344097880 - 0.039340553
458 BD*(1)C3-C4 0.019654486 - 0.589429721
459 BD*(2)C3-C4 0.344577434 - 0.030810477
460 BD*(1)C3-H15 0.015127591 - 0.439222956
461 BD*(1)C4-C5 0.038791929 - 0.550894909
462 BD*(1)C4-O12 0.029552754 - 0.332499317
463 BD*(1)C5-C6 0.020899641 - 0.579868974
464 BD*(2)C5-C6 0.365899628 - 0.024972181
465 BD*(1)C5-O10 0.029261812 - 0.334155658
466 BD*(1)C6-C7 0.012076603 - 0.554241959
467 BD*(1)C6-H9 0.013316028 - 0.423965867
468 BD*(1)C7-H8 0.014374402 - 0.437333486
469 BD*(1)O10-C11 0.029888383 - 0.239379293
470 BD*(1)C11-O12 0.028830692 - 0.242641676
471 BD*(1)C11-H13 0.025249713 - 0.360127687
472 BD*(1)C11-H14 0.037501326 - 0.349393876
473 BD*(1)O16-C17 0.017978248 - 0.286055406
474 BD*(1)C17-C18 0.016379310 - 0.366999273
475 BD*(1)C17-H26 0.024847236 - 0.391909031
476 BD*(1)C17-H27 0.020488970 - 0.392000164
477 BD*(1)C18-N19 0.018379762 - 0.348116922
478 BD*(1)C18-H24 0.014979203 - 0.400634924
479 BD*(1)C18-H25 0.034385269 - 0.377348839
480 BD*(1)N19-C20 0.012950543 - 0.358249571
481 BD*(1)C20-H21 0.008328260 - 0.405714913
482 BD*(1)C20-H22 0.008320122 - 0.399784753
483 BD*(1)C20-H23 0.026561356 - 0.377688035

Quote

IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848)