WebMO Job Summary

316711: C11H16OBr(-1) SN2 TS (H2O) 2-bromopropane and 2,6-dimethylphenox, Natural Bond Orbitals - Gaussian

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Save Notes

Calculated Quantities

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Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Method	B3LYP
Stoichiometry	C11H16BrO(1-)
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-3078.4599818 Hartree
Dipole Moment	6.0084 Debye
Server	class (318120)
CPU time	1747.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.0718864	0.03575428172
b	0.2316341	0.00772648190
c	0.2092891	0.00698113293

Partial Charges

Atom	Symbol	Charge
1	C	-0.433865
2	C	0.718177
3	C	-0.493329
4	C	-0.193526
5	C	-0.572416
6	C	0.701838
7	C	-0.171279
8	O	-0.748704
9	C	-0.475529
10	H	0.118571
11	H	0.124665
12	H	0.113624
13	H	0.081616
14	H	0.083397
15	H	0.081520
16	H	0.122984
17	H	0.118427
18	H	0.113217
19	C	0.210581
20	C	-0.416965
21	H	0.175793
22	H	0.141129
23	H	0.146522
24	C	-0.463279
25	H	0.148407
26	H	0.149210
27	H	0.167796
28	H	0.164023
29	Br	-0.712602

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-482.74364
2	-	2	-	-62.39837
3	-	2	-	-56.21631
4	-	2	-	-56.21516
5	-	2	-	-56.21512
6	-	2	-	-19.04968
7	-	2	-	-10.24883
8	-	2	-	-10.19336
9	-	2	-	-10.16924
10	-	2	-	-10.16687
11	-	2	-	-10.15382
12	-	2	-	-10.15341
13	-	2	-	-10.15305
14	-	2	-	-10.15283
15	-	2	-	-10.15176
16	-	2	-	-10.15169
17	-	2	-	-10.14788
18	-	2	-	-8.6167
19	-	2	-	-6.4419
20	-	2	-	-6.43826
21	-	2	-	-6.43813
22	-	2	-	-2.55315
23	-	2	-	-2.55217
24	-	2	-	-2.55208
25	-	2	-	-2.54918
26	-	2	-	-2.54917
27	-	2	-	-0.95932
28	-	2	-	-0.82794
29	-	2	-	-0.80697
30	-	2	-	-0.76635
31	-	2	-	-0.72818
32	-	2	-	-0.70638
33	-	2	-	-0.69204
34	-	2	-	-0.66565
35	-	2	-	-0.66046
36	-	2	-	-0.58491
37	-	2	-	-0.56052
38	-	2	-	-0.55711
39	-	2	-	-0.47745
40	-	2	-	-0.473
41	-	2	-	-0.46347
42	-	2	-	-0.44851
43	-	2	-	-0.42605
44	-	2	-	-0.42125
45	-	2	-	-0.41336
46	-	2	-	-0.40095
47	-	2	-	-0.39662
48	-	2	-	-0.39117
49	-	2	-	-0.38985
50	-	2	-	-0.38152
51	-	2	-	-0.37353
52	-	2	-	-0.36491
53	-	2	-	-0.36107
54	-	2	-	-0.34274
55	-	2	-	-0.33132
56	-	2	-	-0.32878
57	-	2	-	-0.30185
58	-	2	-	-0.26151
59	-	2	-	-0.24962
60	-	2	-	-0.24889
61	-	2	-	-0.2297
62	-	2	-	-0.21971
63	-	2	-	-0.17934
64	-	0	-	-0.07117
65	-	0	-	0.00071
66	-	0	-	0.00576
67	-	0	-	0.01215
68	-	0	-	0.01671
69	-	0	-	0.02128
70	-	0	-	0.02762
71	-	0	-	0.03039
72	-	0	-	0.03575
73	-	0	-	0.0434
74	-	0	-	0.04353
75	-	0	-	0.05112
76	-	0	-	0.05761
77	-	0	-	0.06049
78	-	0	-	0.06535
79	-	0	-	0.06717
80	-	0	-	0.07152
81	-	0	-	0.07482
82	-	0	-	0.07781
83	-	0	-	0.08658
84	-	0	-	0.09001
85	-	0	-	0.09401
86	-	0	-	0.09927
87	-	0	-	0.10102
88	-	0	-	0.10501
89	-	0	-	0.1128
90	-	0	-	0.11645
91	-	0	-	0.1238
92	-	0	-	0.1267
93	-	0	-	0.13359
94	-	0	-	0.13841
95	-	0	-	0.14357
96	-	0	-	0.15006
97	-	0	-	0.15344
98	-	0	-	0.15578
99	-	0	-	0.16042
100	-	0	-	0.16241
101	-	0	-	0.16752
102	-	0	-	0.17348
103	-	0	-	0.17823
104	-	0	-	0.18112
105	-	0	-	0.18983
106	-	0	-	0.19782
107	-	0	-	0.20384
108	-	0	-	0.20628
109	-	0	-	0.20793
110	-	0	-	0.20866
111	-	0	-	0.21559
112	-	0	-	0.21818
113	-	0	-	0.22212
114	-	0	-	0.22628
115	-	0	-	0.22716
116	-	0	-	0.23056
117	-	0	-	0.2392
118	-	0	-	0.24395
119	-	0	-	0.24647
120	-	0	-	0.24839
121	-	0	-	0.25318
122	-	0	-	0.25769
123	-	0	-	0.26357
124	-	0	-	0.26819
125	-	0	-	0.27312
126	-	0	-	0.27824
127	-	0	-	0.28466
128	-	0	-	0.28894
129	-	0	-	0.29758
130	-	0	-	0.30355
131	-	0	-	0.30838
132	-	0	-	0.31042
133	-	0	-	0.31928
134	-	0	-	0.32582
135	-	0	-	0.33277
136	-	0	-	0.33496
137	-	0	-	0.35287
138	-	0	-	0.35983
139	-	0	-	0.36428
140	-	0	-	0.37678
141	-	0	-	0.37853
142	-	0	-	0.38388
143	-	0	-	0.39085
144	-	0	-	0.39654
145	-	0	-	0.40455
146	-	0	-	0.40876
147	-	0	-	0.41439
148	-	0	-	0.42212
149	-	0	-	0.4307
150	-	0	-	0.4346
151	-	0	-	0.43967
152	-	0	-	0.45003
153	-	0	-	0.45129
154	-	0	-	0.47638
155	-	0	-	0.48314
156	-	0	-	0.49208
157	-	0	-	0.50571
158	-	0	-	0.5157
159	-	0	-	0.52156
160	-	0	-	0.52625
161	-	0	-	0.53012
162	-	0	-	0.53301
163	-	0	-	0.53989
164	-	0	-	0.54453
165	-	0	-	0.54735
166	-	0	-	0.54903
167	-	0	-	0.56084
168	-	0	-	0.56821
169	-	0	-	0.57823
170	-	0	-	0.57997
171	-	0	-	0.58514
172	-	0	-	0.59132
173	-	0	-	0.60008
174	-	0	-	0.60505
175	-	0	-	0.6159
176	-	0	-	0.62266
177	-	0	-	0.62753
178	-	0	-	0.63454
179	-	0	-	0.64376
180	-	0	-	0.64648
181	-	0	-	0.65622
182	-	0	-	0.66558
183	-	0	-	0.66902
184	-	0	-	0.67692
185	-	0	-	0.6799
186	-	0	-	0.68065
187	-	0	-	0.68943
188	-	0	-	0.69246
189	-	0	-	0.69856
190	-	0	-	0.70725
191	-	0	-	0.71048
192	-	0	-	0.71633
193	-	0	-	0.72486
194	-	0	-	0.72919
195	-	0	-	0.73368
196	-	0	-	0.74975
197	-	0	-	0.75035
198	-	0	-	0.7521
199	-	0	-	0.76794
200	-	0	-	0.77561
201	-	0	-	0.78058
202	-	0	-	0.79549
203	-	0	-	0.80797
204	-	0	-	0.8163
205	-	0	-	0.82278
206	-	0	-	0.83096
207	-	0	-	0.84093
208	-	0	-	0.84872
209	-	0	-	0.86108
210	-	0	-	0.86434
211	-	0	-	0.87813
212	-	0	-	0.88863
213	-	0	-	0.89882
214	-	0	-	0.91262
215	-	0	-	0.93493
216	-	0	-	0.94256
217	-	0	-	0.95271
218	-	0	-	0.95923
219	-	0	-	0.97766
220	-	0	-	1.00377
221	-	0	-	1.01009
222	-	0	-	1.02052
223	-	0	-	1.03441
224	-	0	-	1.04197
225	-	0	-	1.05318
226	-	0	-	1.0719
227	-	0	-	1.08137
228	-	0	-	1.09214
229	-	0	-	1.10447
230	-	0	-	1.11228
231	-	0	-	1.11772
232	-	0	-	1.1486
233	-	0	-	1.15173
234	-	0	-	1.16613
235	-	0	-	1.18192
236	-	0	-	1.19925
237	-	0	-	1.20862
238	-	0	-	1.21051
239	-	0	-	1.22171
240	-	0	-	1.22564
241	-	0	-	1.23885
242	-	0	-	1.26051
243	-	0	-	1.26417
244	-	0	-	1.29068
245	-	0	-	1.30145
246	-	0	-	1.30437
247	-	0	-	1.31124
248	-	0	-	1.31512
249	-	0	-	1.33511
250	-	0	-	1.33807
251	-	0	-	1.34974
252	-	0	-	1.35304
253	-	0	-	1.3588
254	-	0	-	1.36704
255	-	0	-	1.38144
256	-	0	-	1.38813
257	-	0	-	1.397
258	-	0	-	1.39968
259	-	0	-	1.43657
260	-	0	-	1.44882
261	-	0	-	1.45478
262	-	0	-	1.46228
263	-	0	-	1.48572
264	-	0	-	1.49419
265	-	0	-	1.50495
266	-	0	-	1.53692
267	-	0	-	1.55443
268	-	0	-	1.55851
269	-	0	-	1.57625
270	-	0	-	1.61859
271	-	0	-	1.62263
272	-	0	-	1.66149
273	-	0	-	1.72313
274	-	0	-	1.73121
275	-	0	-	1.74603
276	-	0	-	1.75959
277	-	0	-	1.76827
278	-	0	-	1.77815
279	-	0	-	1.79088
280	-	0	-	1.81095
281	-	0	-	1.82114
282	-	0	-	1.82969
283	-	0	-	1.84801
284	-	0	-	1.87178
285	-	0	-	1.87987
286	-	0	-	1.8916
287	-	0	-	1.90667
288	-	0	-	1.91058
289	-	0	-	1.92882
290	-	0	-	1.94218
291	-	0	-	1.9508
292	-	0	-	1.98316
293	-	0	-	1.98636
294	-	0	-	1.99712
295	-	0	-	2.01184
296	-	0	-	2.01967
297	-	0	-	2.03143
298	-	0	-	2.06422
299	-	0	-	2.07987
300	-	0	-	2.08472
301	-	0	-	2.09614
302	-	0	-	2.10462
303	-	0	-	2.13429
304	-	0	-	2.16451
305	-	0	-	2.18638
306	-	0	-	2.22194
307	-	0	-	2.23244
308	-	0	-	2.23447
309	-	0	-	2.24197
310	-	0	-	2.2496
311	-	0	-	2.25898
312	-	0	-	2.26985
313	-	0	-	2.27519
314	-	0	-	2.30029
315	-	0	-	2.34007
316	-	0	-	2.34424
317	-	0	-	2.35032
318	-	0	-	2.36008
319	-	0	-	2.37452
320	-	0	-	2.38375
321	-	0	-	2.39045
322	-	0	-	2.40242
323	-	0	-	2.42564
324	-	0	-	2.43772
325	-	0	-	2.45458
326	-	0	-	2.46358
327	-	0	-	2.49951
328	-	0	-	2.53399
329	-	0	-	2.56333
330	-	0	-	2.57543
331	-	0	-	2.58547
332	-	0	-	2.66963
333	-	0	-	2.67374
334	-	0	-	2.68453
335	-	0	-	2.69437
336	-	0	-	2.70362
337	-	0	-	2.71694
338	-	0	-	2.72425
339	-	0	-	2.73284
340	-	0	-	2.73912
341	-	0	-	2.75152
342	-	0	-	2.78495
343	-	0	-	2.78979
344	-	0	-	2.79579
345	-	0	-	2.80186
346	-	0	-	2.8321
347	-	0	-	2.83925
348	-	0	-	2.86238
349	-	0	-	2.87978
350	-	0	-	2.89082
351	-	0	-	2.92749
352	-	0	-	2.95044
353	-	0	-	2.95382
354	-	0	-	2.96276
355	-	0	-	3.00521
356	-	0	-	3.05662
357	-	0	-	3.10391
358	-	0	-	3.11419
359	-	0	-	3.12303
360	-	0	-	3.14308
361	-	0	-	3.1678
362	-	0	-	3.17899
363	-	0	-	3.19133
364	-	0	-	3.20271
365	-	0	-	3.20543
366	-	0	-	3.2119
367	-	0	-	3.22536
368	-	0	-	3.23961
369	-	0	-	3.26605
370	-	0	-	3.27099
371	-	0	-	3.29661
372	-	0	-	3.30967
373	-	0	-	3.31646
374	-	0	-	3.32273
375	-	0	-	3.33934
376	-	0	-	3.36624
377	-	0	-	3.38768
378	-	0	-	3.39913
379	-	0	-	3.40725
380	-	0	-	3.434
381	-	0	-	3.43761
382	-	0	-	3.46169
383	-	0	-	3.478
384	-	0	-	3.48918
385	-	0	-	3.50752
386	-	0	-	3.51292
387	-	0	-	3.51992
388	-	0	-	3.53064
389	-	0	-	3.53776
390	-	0	-	3.54556
391	-	0	-	3.54859
392	-	0	-	3.5675
393	-	0	-	3.58549
394	-	0	-	3.60196
395	-	0	-	3.61157
396	-	0	-	3.62042
397	-	0	-	3.62541
398	-	0	-	3.63028
399	-	0	-	3.64396
400	-	0	-	3.65029
401	-	0	-	3.67056
402	-	0	-	3.68781
403	-	0	-	3.69796
404	-	0	-	3.70264
405	-	0	-	3.72598
406	-	0	-	3.74507
407	-	0	-	3.77287
408	-	0	-	3.77711
409	-	0	-	3.8049
410	-	0	-	3.83922
411	-	0	-	3.8521
412	-	0	-	3.87541
413	-	0	-	3.88359
414	-	0	-	3.92023
415	-	0	-	3.96193
416	-	0	-	3.96731
417	-	0	-	4.00632
418	-	0	-	4.0797
419	-	0	-	4.08546
420	-	0	-	4.14057
421	-	0	-	4.1523
422	-	0	-	4.20825
423	-	0	-	4.21601
424	-	0	-	4.22882
425	-	0	-	4.23355
426	-	0	-	4.24275
427	-	0	-	4.24497
428	-	0	-	4.28097
429	-	0	-	4.30898
430	-	0	-	4.37327
431	-	0	-	4.39343
432	-	0	-	4.42112
433	-	0	-	4.50939
434	-	0	-	4.62099
435	-	0	-	4.64707
436	-	0	-	4.68269
437	-	0	-	4.86793
438	-	0	-	4.88525
439	-	0	-	5.23238
440	-	0	-	5.29672
441	-	0	-	5.49231
442	-	0	-	6.0523
443	-	0	-	6.26628
444	-	0	-	6.27786
445	-	0	-	6.32336
446	-	0	-	6.34799
447	-	0	-	6.37832
448	-	0	-	6.81807
449	-	0	-	6.92642
450	-	0	-	7.05231
451	-	0	-	7.16268
452	-	0	-	7.35466
453	-	0	-	7.41507
454	-	0	-	7.62876
455	-	0	-	7.6422
456	-	0	-	7.73927
457	-	0	-	23.69219
458	-	0	-	23.80183
459	-	0	-	23.95228
460	-	0	-	23.97159
461	-	0	-	24.01303
462	-	0	-	24.06019
463	-	0	-	24.10117
464	-	0	-	24.13024
465	-	0	-	24.19822
466	-	0	-	24.20185
467	-	0	-	24.29148
468	-	0	-	48.06646
469	-	0	-	50.15942
470	-	0	-	289.84453
471	-	0	-	289.85753
472	-	0	-	289.95220102
473	-	0	-	999.9
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.58456
2	C	-0.11432
3	C	-0.22815
4	C	-0.27431
5	C	-0.22809
6	C	-0.10713
7	C	0.33310
8	O	-0.79330
9	C	-0.58337
10	H	0.20280
11	H	0.20514
12	H	0.19641
13	H	0.19638
14	H	0.20026
15	H	0.19650
16	H	0.20439
17	H	0.20314
18	H	0.19625
19	C	0.15335
20	C	-0.65470
21	H	0.25716
22	H	0.22143
23	H	0.21916
24	C	-0.65856
25	H	0.22138
26	H	0.22508
27	H	0.25347
28	H	0.21932
29	Br	-0.67821

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999305694	-	-10.006932926
2	C1 Val(2S)	1.073242401	-	-0.222947916
3	C1 Ryd(3S)	0.000821452	-	0.981438896
4	C1 Ryd(4S)	0.000109176	-	0.999940030
5	C1 Ryd(5S)	0.000004072	-	22.877043122
6	C1 Val(2p)	1.200792873	-	-0.075934658
7	C1 Ryd(4p)	0.003090728	-	0.640633572
8	C1 Ryd(3p)	0.000149617	-	0.418405477
9	C1 Ryd(5p)	0.000054029	-	3.272439825
10	C1 Val(2p)	1.092833071	-	-0.072132683
11	C1 Ryd(4p)	0.001472288	-	0.589510324
12	C1 Ryd(3p)	0.000382699	-	0.327649797
13	C1 Ryd(5p)	0.000093003	-	3.249713159
14	C1 Val(2p)	1.204861155	-	-0.079366876
15	C1 Ryd(4p)	0.001891522	-	0.583333333
16	C1 Ryd(3p)	0.000168885	-	0.338052153
17	C1 Ryd(5p)	0.000047005	-	3.194631924
18	C1 Ryd(3d)	0.000717374	-	1.834693616
19	C1 Ryd(4d)	0.000130759	-	2.997799852
20	C1 Ryd(3d)	0.000941785	-	1.809985581
21	C1 Ryd(4d)	0.000056919	-	2.989282251
22	C1 Ryd(3d)	0.000548113	-	1.714805197
23	C1 Ryd(4d)	0.000074901	-	2.823674344
24	C1 Ryd(3d)	0.001268908	-	1.930917074
25	C1 Ryd(4d)	0.000067576	-	3.161595927
26	C1 Ryd(3d)	0.001373148	-	1.877626119
27	C1 Ryd(4d)	0.000059533	-	3.057692060
28	C2 Cor(1S)	1.998970850	-	-10.008799597
29	C2 Val(2S)	0.900780624	-	-0.121483795
30	C2 Ryd(3S)	0.001098267	-	1.112724253
31	C2 Ryd(4S)	0.000072841	-	1.501708202
32	C2 Ryd(5S)	0.000012369	-	21.393137682
33	C2 Val(2p)	1.076777116	-	-0.044322594
34	C2 Ryd(4p)	0.003795377	-	0.990453326
35	C2 Ryd(3p)	0.000409922	-	0.588982712
36	C2 Ryd(5p)	0.000124591	-	3.523822267
37	C2 Val(2p)	1.057803890	-	-0.033081536
38	C2 Ryd(4p)	0.005158834	-	1.314383897
39	C2 Ryd(3p)	0.000510036	-	0.707453996
40	C2 Ryd(5p)	0.000139514	-	3.646125492
41	C2 Val(2p)	1.059650619	-	-0.064382159
42	C2 Ryd(4p)	0.003284772	-	0.726844846
43	C2 Ryd(3p)	0.000481692	-	0.563260139
44	C2 Ryd(5p)	0.000091551	-	3.158941875
45	C2 Ryd(3d)	0.000693132	-	1.795005226
46	C2 Ryd(4d)	0.000595677	-	3.653583924
47	C2 Ryd(3d)	0.000894476	-	2.135633384
48	C2 Ryd(4d)	0.000242774	-	3.542462796
49	C2 Ryd(3d)	0.000565656	-	1.558708943
50	C2 Ryd(4d)	0.000409161	-	3.485276343
51	C2 Ryd(3d)	0.000647038	-	1.829560579
52	C2 Ryd(4d)	0.000492600	-	3.713784150
53	C2 Ryd(3d)	0.000448997	-	1.501287386
54	C2 Ryd(4d)	0.000171006	-	3.450808619
55	C3 Cor(1S)	1.999052966	-	-10.001700545
56	C3 Val(2S)	0.936696693	-	-0.133150043
57	C3 Ryd(4S)	0.001181510	-	1.492753058
58	C3 Ryd(3S)	0.000096045	-	0.654862480
59	C3 Ryd(5S)	0.000014341	-	21.462192767
60	C3 Val(2p)	1.092201200	-	-0.049954819
61	C3 Ryd(4p)	0.003870719	-	0.831546822
62	C3 Ryd(3p)	0.000537060	-	0.465041393
63	C3 Ryd(5p)	0.000102311	-	3.239302079
64	C3 Val(2p)	1.119153284	-	-0.032706135
65	C3 Ryd(4p)	0.005988492	-	1.099388559
66	C3 Ryd(3p)	0.000397090	-	0.524099720
67	C3 Ryd(5p)	0.000127162	-	3.564218033
68	C3 Val(2p)	1.060505149	-	-0.073604546
69	C3 Ryd(4p)	0.002581635	-	0.662570899
70	C3 Ryd(3p)	0.000496570	-	0.396983949
71	C3 Ryd(5p)	0.000060783	-	3.013686555
72	C3 Ryd(3d)	0.000585842	-	2.026031722
73	C3 Ryd(4d)	0.000675792	-	3.491388830
74	C3 Ryd(3d)	0.001085288	-	1.839035585
75	C3 Ryd(4d)	0.000157790	-	3.365765675
76	C3 Ryd(3d)	0.000362028	-	1.659215465
77	C3 Ryd(4d)	0.000430068	-	3.231681216
78	C3 Ryd(3d)	0.000794870	-	1.929401009
79	C3 Ryd(4d)	0.000203948	-	3.473259404
80	C3 Ryd(3d)	0.000723805	-	1.616246711
81	C3 Ryd(4d)	0.000067586	-	3.194059913
82	C4 Cor(1S)	1.999151323	-	-10.000514933
83	C4 Val(2S)	0.940228751	-	-0.138581930
84	C4 Ryd(4S)	0.001291393	-	1.357478683
85	C4 Ryd(3S)	0.000115460	-	0.877252778
86	C4 Ryd(5S)	0.000003713	-	21.185019415
87	C4 Val(2p)	1.136839144	-	-0.050761370
88	C4 Ryd(4p)	0.005519555	-	0.922189063
89	C4 Ryd(3p)	0.000402979	-	0.513843085
90	C4 Ryd(5p)	0.000050162	-	3.128359026
91	C4 Val(2p)	1.067851126	-	-0.029062894
92	C4 Ryd(4p)	0.005849086	-	0.775405280
93	C4 Ryd(3p)	0.000425589	-	0.718463822
94	C4 Ryd(5p)	0.000207484	-	3.275392823
95	C4 Val(2p)	1.107036861	-	-0.073826232
96	C4 Ryd(4p)	0.004138413	-	0.674826394
97	C4 Ryd(3p)	0.000416142	-	0.461006870
98	C4 Ryd(5p)	0.000039613	-	2.913017381
99	C4 Ryd(3d)	0.000556388	-	1.935796109
100	C4 Ryd(4d)	0.000392618	-	3.408989399
101	C4 Ryd(3d)	0.000982659	-	1.675400230
102	C4 Ryd(4d)	0.000295458	-	3.289984323
103	C4 Ryd(3d)	0.000335566	-	1.701125053
104	C4 Ryd(4d)	0.000285881	-	3.212381758
105	C4 Ryd(3d)	0.000675210	-	2.195108520
106	C4 Ryd(4d)	0.000467557	-	3.452295845
107	C4 Ryd(3d)	0.000644738	-	1.676840738
108	C4 Ryd(4d)	0.000105265	-	3.104638515
109	C5 Cor(1S)	1.999055945	-	-10.001727272
110	C5 Val(2S)	0.936931633	-	-0.133040018
111	C5 Ryd(4S)	0.001148110	-	1.501669265
112	C5 Ryd(3S)	0.000108882	-	0.644256575
113	C5 Ryd(5S)	0.000014889	-	21.445416028
114	C5 Val(2p)	1.063481508	-	-0.048883446
115	C5 Ryd(4p)	0.003593307	-	0.741641720
116	C5 Ryd(3p)	0.000578220	-	0.504868285
117	C5 Ryd(5p)	0.000134328	-	3.245398342
118	C5 Val(2p)	1.162201914	-	-0.033532918
119	C5 Ryd(4p)	0.006253555	-	1.231799954
120	C5 Ryd(3p)	0.000326054	-	0.464660283
121	C5 Ryd(5p)	0.000078877	-	3.537055768
122	C5 Val(2p)	1.045983722	-	-0.072863074
123	C5 Ryd(4p)	0.002497294	-	0.614027030
124	C5 Ryd(3p)	0.000524769	-	0.418518487
125	C5 Ryd(5p)	0.000076910	-	3.023370563
126	C5 Ryd(3d)	0.000658119	-	1.898526669
127	C5 Ryd(4d)	0.000292811	-	3.436689560
128	C5 Ryd(3d)	0.001135638	-	2.125926499
129	C5 Ryd(4d)	0.000211205	-	3.433417959
130	C5 Ryd(3d)	0.000463465	-	1.606214027
131	C5 Ryd(4d)	0.000178072	-	3.190597159
132	C5 Ryd(3d)	0.000681069	-	1.889079221
133	C5 Ryd(4d)	0.000644961	-	3.487251244
134	C5 Ryd(3d)	0.000620444	-	1.551054471
135	C5 Ryd(4d)	0.000211377	-	3.202307844
136	C6 Cor(1S)	1.998966059	-	-10.007918580
137	C6 Val(2S)	0.899805397	-	-0.119859566
138	C6 Ryd(4S)	0.001113373	-	1.114013326
139	C6 Ryd(3S)	0.000098123	-	1.005435225
140	C6 Ryd(5S)	0.000013873	-	21.818128712
141	C6 Val(2p)	1.064470639	-	-0.046574362
142	C6 Ryd(4p)	0.004181038	-	1.010302106
143	C6 Ryd(3p)	0.000421747	-	0.628811730
144	C6 Ryd(5p)	0.000123950	-	3.434301939
145	C6 Val(2p)	1.070177333	-	-0.026665753
146	C6 Ryd(4p)	0.004336932	-	1.271272115
147	C6 Ryd(3p)	0.000596475	-	0.651479568
148	C6 Ryd(5p)	0.000154887	-	3.720806179
149	C6 Val(2p)	1.053652574	-	-0.065608433
150	C6 Ryd(4p)	0.003335442	-	0.768770751
151	C6 Ryd(3p)	0.000454072	-	0.536811513
152	C6 Ryd(5p)	0.000088956	-	3.115421908
153	C6 Ryd(3d)	0.000625653	-	1.928104957
154	C6 Ryd(4d)	0.000613172	-	3.635603273
155	C6 Ryd(3d)	0.000800805	-	1.867357523
156	C6 Ryd(4d)	0.000181555	-	3.585113551
157	C6 Ryd(3d)	0.000439014	-	1.589948178
158	C6 Ryd(4d)	0.000369042	-	3.481783110
159	C6 Ryd(3d)	0.000753396	-	1.868713124
160	C6 Ryd(4d)	0.000523742	-	3.713305073
161	C6 Ryd(3d)	0.000597680	-	1.580509184
162	C6 Ryd(4d)	0.000237100	-	3.438791469
163	C7 Cor(1S)	1.998780208	-	-10.054507015
164	C7 Val(2S)	0.805927082	-	-0.070872607
165	C7 Ryd(4S)	0.004490736	-	1.253032951
166	C7 Ryd(3S)	0.001615518	-	1.138965284
167	C7 Ryd(5S)	0.000016947	-	20.798232340
168	C7 Val(2p)	0.872037041	-	-0.019593839
169	C7 Ryd(4p)	0.010752683	-	1.215809585
170	C7 Ryd(3p)	0.000874631	-	0.859185604
171	C7 Ryd(5p)	0.000132556	-	3.011406955
172	C7 Val(2p)	1.048701921	-	-0.014199272
173	C7 Ryd(4p)	0.004713585	-	1.473562154
174	C7 Ryd(3p)	0.000335805	-	0.747759505
175	C7 Ryd(5p)	0.000248008	-	2.782641594
176	C7 Val(2p)	0.905551028	-	-0.048658823
177	C7 Ryd(4p)	0.005503058	-	0.959759310
178	C7 Ryd(3p)	0.000402327	-	0.713828828
179	C7 Ryd(5p)	0.000117656	-	2.910010757
180	C7 Ryd(3d)	0.001181197	-	2.603011599
181	C7 Ryd(4d)	0.000375578	-	3.138189763
182	C7 Ryd(3d)	0.000755486	-	2.592374654
183	C7 Ryd(4d)	0.000276648	-	3.017400898
184	C7 Ryd(3d)	0.000696942	-	2.418218183
185	C7 Ryd(4d)	0.000220466	-	2.758156821
186	C7 Ryd(3d)	0.001123215	-	2.703481155
187	C7 Ryd(4d)	0.000667367	-	3.250637332
188	C7 Ryd(3d)	0.001197486	-	2.479504058
189	C7 Ryd(4d)	0.000208094	-	2.684294003
190	O8 Cor(1S)	1.999791411	-	-18.820591851
191	O8 Val(2S)	1.710227238	-	-0.829254944
192	O8 Ryd(4S)	0.001042053	-	2.091518392
193	O8 Ryd(3S)	0.000095134	-	1.622058347
194	O8 Ryd(5S)	0.000000972	-	49.416876347
195	O8 Val(2p)	1.528761494	-	-0.222242795
196	O8 Ryd(3p)	0.001813926	-	0.693421601
197	O8 Ryd(4p)	0.000318754	-	1.932298493
198	O8 Ryd(5p)	0.000045190	-	5.164052263
199	O8 Val(2p)	1.891182242	-	-0.221046641
200	O8 Ryd(3p)	0.003561331	-	0.770825120
201	O8 Ryd(4p)	0.000166472	-	1.625026288
202	O8 Ryd(5p)	0.000019625	-	5.260679078
203	O8 Val(2p)	1.640980430	-	-0.224571539
204	O8 Ryd(3p)	0.003529198	-	0.604524590
205	O8 Ryd(4p)	0.000221609	-	1.517662106
206	O8 Ryd(5p)	0.000031459	-	5.068303938
207	O8 Ryd(3d)	0.002336269	-	1.913231657
208	O8 Ryd(4d)	0.000042057	-	7.017496462
209	O8 Ryd(3d)	0.003530418	-	2.025828733
210	O8 Ryd(4d)	0.000031244	-	7.084871649
211	O8 Ryd(3d)	0.001496810	-	1.795101965
212	O8 Ryd(4d)	0.000021154	-	6.952294621
213	O8 Ryd(3d)	0.001992568	-	1.963375516
214	O8 Ryd(4d)	0.000033743	-	7.040397001
215	O8 Ryd(3d)	0.001994427	-	1.825754075
216	O8 Ryd(4d)	0.000028703	-	6.991278480
217	C9 Cor(1S)	1.999307525	-	-10.006977890
218	C9 Val(2S)	1.073385682	-	-0.222576153
219	C9 Ryd(3S)	0.000777401	-	0.971716464
220	C9 Ryd(4S)	0.000101469	-	1.049160650
221	C9 Ryd(5S)	0.000004229	-	22.837322177
222	C9 Val(2p)	1.166891825	-	-0.075350726
223	C9 Ryd(4p)	0.002100301	-	0.575934730
224	C9 Ryd(3p)	0.000230335	-	0.380086344
225	C9 Ryd(5p)	0.000063736	-	3.266108896
226	C9 Val(2p)	1.143557616	-	-0.072669705
227	C9 Ryd(4p)	0.002911935	-	0.676785880
228	C9 Ryd(3p)	0.000255194	-	0.297216106
229	C9 Ryd(5p)	0.000073068	-	3.337281419
230	C9 Val(2p)	1.186855056	-	-0.079069691
231	C9 Ryd(4p)	0.001332364	-	0.547514471
232	C9 Ryd(3p)	0.000200445	-	0.294274531
233	C9 Ryd(5p)	0.000054944	-	3.203885337
234	C9 Ryd(3d)	0.001058704	-	1.859984529
235	C9 Ryd(4d)	0.000061884	-	3.054705398
236	C9 Ryd(3d)	0.000857566	-	1.803792956
237	C9 Ryd(4d)	0.000085372	-	3.011837900
238	C9 Ryd(3d)	0.000606240	-	1.705717998
239	C9 Ryd(4d)	0.000044087	-	2.845537662
240	C9 Ryd(3d)	0.000890924	-	1.879321178
241	C9 Ryd(4d)	0.000130513	-	3.096062602
242	C9 Ryd(3d)	0.001455849	-	1.881808877
243	C9 Ryd(4d)	0.000075507	-	3.061840016
244	H10 Val(1S)	0.795491725	-	0.046859726
245	H10 Ryd(2S)	0.001083592	-	0.736440187
246	H10 Ryd(3S)	0.000146895	-	2.222365870
247	H10 Ryd(2p)	0.000226591	-	2.796390960
248	H10 Ryd(2p)	0.000128754	-	2.069804089
249	H10 Ryd(2p)	0.000124915	-	2.122163692
250	H11 Val(1S)	0.793050961	-	0.047585911
251	H11 Ryd(2S)	0.001166842	-	0.752004070
252	H11 Ryd(3S)	0.000139999	-	2.165199848
253	H11 Ryd(2p)	0.000103817	-	2.041284495
254	H11 Ryd(2p)	0.000141599	-	2.083950391
255	H11 Ryd(2p)	0.000253419	-	2.869015324
256	H12 Val(1S)	0.802231903	-	0.046100253
257	H12 Ryd(2S)	0.000831753	-	0.866394641
258	H12 Ryd(3S)	0.000090255	-	1.972125655
259	H12 Ryd(2p)	0.000101805	-	2.183390539
260	H12 Ryd(2p)	0.000241217	-	2.810894913
261	H12 Ryd(2p)	0.000089127	-	2.030922358
262	H13 Val(1S)	0.801918003	-	0.062897906
263	H13 Ryd(2S)	0.000904198	-	1.343582456
264	H13 Ryd(3S)	0.000146419	-	1.773620017
265	H13 Ryd(2p)	0.000107688	-	2.433203930
266	H13 Ryd(2p)	0.000397813	-	2.912160484
267	H13 Ryd(2p)	0.000147373	-	2.168040244
268	H14 Val(1S)	0.798112453	-	0.064536646
269	H14 Ryd(2S)	0.000805882	-	1.093377691
270	H14 Ryd(3S)	0.000159813	-	1.984682416
271	H14 Ryd(2p)	0.000324444	-	2.603644014
272	H14 Ryd(2p)	0.000073437	-	2.598405294
273	H14 Ryd(2p)	0.000267247	-	2.237456971
274	H15 Val(1S)	0.801798289	-	0.062822491
275	H15 Ryd(2S)	0.000907258	-	1.337909671
276	H15 Ryd(3S)	0.000143785	-	1.776312155
277	H15 Ryd(2p)	0.000214890	-	2.529755904
278	H15 Ryd(2p)	0.000233283	-	2.767648377
279	H15 Ryd(2p)	0.000206938	-	2.214605231
280	H16 Val(1S)	0.793662748	-	0.046943279
281	H16 Ryd(2S)	0.001300819	-	0.742575802
282	H16 Ryd(3S)	0.000142232	-	2.171100938
283	H16 Ryd(2p)	0.000112725	-	2.000833126
284	H16 Ryd(2p)	0.000148834	-	2.177224249
285	H16 Ryd(2p)	0.000243920	-	2.815850026
286	H17 Val(1S)	0.795156740	-	0.048324516
287	H17 Ryd(2S)	0.001045906	-	0.677003266
288	H17 Ryd(3S)	0.000166044	-	2.292879751
289	H17 Ryd(2p)	0.000220106	-	2.694210591
290	H17 Ryd(2p)	0.000136645	-	2.180913825
291	H17 Ryd(2p)	0.000130060	-	2.119164604
292	H18 Val(1S)	0.802375411	-	0.046155638
293	H18 Ryd(2S)	0.000852672	-	0.871890769
294	H18 Ryd(3S)	0.000090701	-	1.971979414
295	H18 Ryd(2p)	0.000155753	-	2.400622090
296	H18 Ryd(2p)	0.000162661	-	2.503478619
297	H18 Ryd(2p)	0.000116363	-	2.125880235
298	C19 Cor(1S)	1.999360807	-	-10.118184783
299	C19 Val(2S)	1.054200332	-	-0.282015232
300	C19 Ryd(3S)	0.001982064	-	0.930361380
301	C19 Ryd(4S)	0.000571589	-	1.083634878
302	C19 Ryd(5S)	0.000005888	-	23.280284314
303	C19 Val(2p)	0.663833555	-	-0.116756986
304	C19 Ryd(3p)	0.007317200	-	0.670054539
305	C19 Ryd(4p)	0.000359953	-	0.752759947
306	C19 Ryd(5p)	0.000045356	-	2.851363597
307	C19 Val(2p)	1.094529147	-	-0.068023207
308	C19 Ryd(4p)	0.003375306	-	0.582262180
309	C19 Ryd(3p)	0.000497629	-	0.577455392
310	C19 Ryd(5p)	0.000151591	-	3.207418559
311	C19 Val(2p)	1.010465315	-	-0.075146214
312	C19 Ryd(3p)	0.004925653	-	0.551536924
313	C19 Ryd(4p)	0.000547617	-	0.552936377
314	C19 Ryd(5p)	0.000080301	-	3.173427512
315	C19 Ryd(3d)	0.000390530	-	1.555982683
316	C19 Ryd(4d)	0.000119705	-	3.018984856
317	C19 Ryd(3d)	0.000536118	-	1.592715214
318	C19 Ryd(4d)	0.000143652	-	3.135544378
319	C19 Ryd(3d)	0.000655836	-	1.816426985
320	C19 Ryd(4d)	0.000467142	-	3.436079491
321	C19 Ryd(3d)	0.000858148	-	1.725861085
322	C19 Ryd(4d)	0.000185395	-	3.305572353
323	C19 Ryd(3d)	0.000838466	-	1.733100470
324	C19 Ryd(4d)	0.000204189	-	3.274819847
325	C20 Cor(1S)	1.999163493	-	-10.017983541
326	C20 Val(2S)	1.089723987	-	-0.256701077
327	C20 Ryd(4S)	0.001290338	-	0.961715308
328	C20 Ryd(3S)	0.000133758	-	0.610223463
329	C20 Ryd(5S)	0.000002145	-	23.342927256
330	C20 Val(2p)	1.217709915	-	-0.103093211
331	C20 Ryd(4p)	0.001504313	-	0.521890643
332	C20 Ryd(3p)	0.000243837	-	0.342381862
333	C20 Ryd(5p)	0.000042217	-	3.179324152
334	C20 Val(2p)	1.130607539	-	-0.108890095
335	C20 Ryd(4p)	0.001642788	-	0.558017198
336	C20 Ryd(3p)	0.000275660	-	0.332807730
337	C20 Ryd(5p)	0.000117503	-	3.142353419
338	C20 Val(2p)	1.200257932	-	-0.100358926
339	C20 Ryd(4p)	0.004385315	-	0.594148529
340	C20 Ryd(3p)	0.000348356	-	0.334194988
341	C20 Ryd(5p)	0.000034346	-	3.254359106
342	C20 Ryd(3d)	0.001370506	-	1.586024738
343	C20 Ryd(4d)	0.000035582	-	3.128900529
344	C20 Ryd(3d)	0.001379206	-	1.591343340
345	C20 Ryd(4d)	0.000064372	-	3.135970952
346	C20 Ryd(3d)	0.001566166	-	1.676814749
347	C20 Ryd(4d)	0.000123619	-	3.173521240
348	C20 Ryd(3d)	0.001403364	-	1.573164740
349	C20 Ryd(4d)	0.000083945	-	3.126319808
350	C20 Ryd(3d)	0.001044011	-	1.515968185
351	C20 Ryd(4d)	0.000146148	-	3.072651961
352	H21 Val(1S)	0.741029089	-	0.051564191
353	H21 Ryd(2S)	0.001254278	-	1.130988174
354	H21 Ryd(3S)	0.000099155	-	1.759212545
355	H21 Ryd(2p)	0.000228153	-	2.610461979
356	H21 Ryd(2p)	0.000129365	-	2.232854111
357	H21 Ryd(2p)	0.000103155	-	2.023213169
358	H22 Val(1S)	0.777500539	-	0.041840983
359	H22 Ryd(2S)	0.000555329	-	0.782842703
360	H22 Ryd(3S)	0.000096283	-	2.065914013
361	H22 Ryd(2p)	0.000152001	-	2.216699899
362	H22 Ryd(2p)	0.000089287	-	2.146402052
363	H22 Ryd(2p)	0.000178530	-	2.627636541
364	H23 Val(1S)	0.779223387	-	0.036320687
365	H23 Ryd(2S)	0.001104732	-	0.859212385
366	H23 Ryd(3S)	0.000095830	-	2.027211302
367	H23 Ryd(2p)	0.000125058	-	2.223006174
368	H23 Ryd(2p)	0.000157294	-	2.375969510
369	H23 Ryd(2p)	0.000134053	-	2.309661542
370	C24 Cor(1S)	1.999156816	-	-10.020261291
371	C24 Val(2S)	1.087580170	-	-0.257938029
372	C24 Ryd(4S)	0.001360578	-	0.972479086
373	C24 Ryd(3S)	0.000150647	-	0.609328009
374	C24 Ryd(5S)	0.000002127	-	23.423885251
375	C24 Val(2p)	1.207032438	-	-0.105993621
376	C24 Ryd(4p)	0.001320753	-	0.551744516
377	C24 Ryd(3p)	0.000201847	-	0.469644431
378	C24 Ryd(5p)	0.000073009	-	3.157133206
379	C24 Val(2p)	1.229255552	-	-0.099897004
380	C24 Ryd(4p)	0.004772381	-	0.614156643
381	C24 Ryd(3p)	0.000248529	-	0.390557985
382	C24 Ryd(5p)	0.000030244	-	3.256872834
383	C24 Val(2p)	1.117639244	-	-0.113549951
384	C24 Ryd(4p)	0.001663862	-	0.558031554
385	C24 Ryd(3p)	0.000360647	-	0.360855431
386	C24 Ryd(5p)	0.000101316	-	3.154563199
387	C24 Ryd(3d)	0.001193712	-	1.440737475
388	C24 Ryd(4d)	0.000067983	-	3.109386545
389	C24 Ryd(3d)	0.001263812	-	1.471367709
390	C24 Ryd(4d)	0.000092109	-	3.156872683
391	C24 Ryd(3d)	0.000756424	-	1.526642536
392	C24 Ryd(4d)	0.000236012	-	3.181094986
393	C24 Ryd(3d)	0.001698659	-	1.584586034
394	C24 Ryd(4d)	0.000031841	-	3.241030455
395	C24 Ryd(3d)	0.002213601	-	1.653863313
396	C24 Ryd(4d)	0.000052199	-	3.271519581
397	H25 Val(1S)	0.777084734	-	0.035589161
398	H25 Ryd(2S)	0.001032752	-	0.891906694
399	H25 Ryd(3S)	0.000085191	-	2.010590691
400	H25 Ryd(2p)	0.000124617	-	2.218174220
401	H25 Ryd(2p)	0.000141150	-	2.353488343
402	H25 Ryd(2p)	0.000155304	-	2.386347503
403	H26 Val(1S)	0.773775323	-	0.041847031
404	H26 Ryd(2S)	0.000605599	-	0.800192625
405	H26 Ryd(3S)	0.000114722	-	2.118824119
406	H26 Ryd(2p)	0.000120475	-	1.999214712
407	H26 Ryd(2p)	0.000194940	-	2.700333371
408	H26 Ryd(2p)	0.000112918	-	2.314777619
409	H27 Val(1S)	0.744641851	-	0.046819573
410	H27 Ryd(2S)	0.001236921	-	1.014663556
411	H27 Ryd(3S)	0.000197882	-	2.081259803
412	H27 Ryd(2p)	0.000202394	-	2.790302324
413	H27 Ryd(2p)	0.000109008	-	2.057885830
414	H27 Ryd(2p)	0.000144898	-	2.080608713
415	H28 Val(1S)	0.776946994	-	0.085151025
416	H28 Ryd(2S)	0.000970800	-	1.178780556
417	H28 Ryd(3S)	0.000206747	-	1.901900658
418	H28 Ryd(2p)	0.000294184	-	1.796583338
419	H28 Ryd(2p)	0.001502607	-	2.224951590
420	H28 Ryd(2p)	0.000759809	-	2.043408463
421	Br29 Cor(1S)	1.999999999	-	-480.680781212
422	Br29 Cor(2S)	1.999999973	-	-61.771170176
423	Br29 Cor(3S)	1.999985576	-	-11.141527172
424	Br29 Val(4S)	1.981624380	-	-0.846055613
425	Br29 Ryd(5S)	0.000354218	-	0.233489682
426	Br29 Ryd(6S)	0.000018679	-	1.697705098
427	Br29 Ryd(7S)	0.000001671	-	14.522930304
428	Br29 Ryd(8S)	0.000000020	-	112.577158036
429	Br29 Ryd(9S)	0.000000000	-	947.430944279
430	Br29 Cor(2p)	1.999996386	-	-46.882114763
431	Br29 Cor(3p)	1.999989285	-	-15.772525740
432	Br29 Val(4p)	1.741600372	-	-0.240123344
433	Br29 Ryd(5p)	0.000519136	-	0.287427565
434	Br29 Ryd(6p)	0.000079689	-	0.506088503
435	Br29 Ryd(7p)	0.000004095	-	3.636745295
436	Br29 Ryd(8p)	0.000000308	-	10.923160038
437	Br29 Ryd(9p)	0.000000001	-	285.194836857
438	Br29 Cor(2p)	1.999999457	-	-46.880719413
439	Br29 Cor(3p)	1.999998499	-	-15.770520838
440	Br29 Val(4p)	1.964585259	-	-0.250746091
441	Br29 Ryd(5p)	0.000123594	-	0.243817864
442	Br29 Ryd(6p)	0.000061133	-	0.437100202
443	Br29 Ryd(7p)	0.000001658	-	3.373248095
444	Br29 Ryd(8p)	0.000000103	-	10.928415557
445	Br29 Ryd(9p)	0.000000000	-	285.196841238
446	Br29 Cor(2p)	1.999999572	-	-46.880579447
447	Br29 Cor(3p)	1.999998743	-	-15.770320438
448	Br29 Val(4p)	1.987970295	-	-0.251696191
449	Br29 Ryd(5p)	0.000062333	-	0.232908471
450	Br29 Ryd(6p)	0.000040877	-	0.411274690
451	Br29 Ryd(7p)	0.000002082	-	3.323014488
452	Br29 Ryd(8p)	0.000000073	-	10.930553232
453	Br29 Ryd(9p)	0.000000000	-	285.196664901
454	Br29 Cor(3d)	1.999962108	-	-2.551988777
455	Br29 Ryd(4d)	0.000300431	-	0.630827281
456	Br29 Ryd(5d)	0.000010269	-	2.326264612
457	Br29 Ryd(6d)	0.000000246	-	5.933489497
458	Br29 Cor(3d)	1.999976298	-	-2.551777838
459	Br29 Ryd(4d)	0.000282959	-	0.597511561
460	Br29 Ryd(5d)	0.000003092	-	2.304521998
461	Br29 Ryd(6d)	0.000000173	-	5.932426696
462	Br29 Cor(3d)	1.999984928	-	-2.549540002
463	Br29 Ryd(4d)	0.000118231	-	0.445548399
464	Br29 Ryd(5d)	0.000011227	-	2.216543819
465	Br29 Ryd(6d)	0.000000056	-	5.936762868
466	Br29 Cor(3d)	1.999956893	-	-2.551985289
467	Br29 Ryd(4d)	0.000419726	-	0.686322101
468	Br29 Ryd(5d)	0.000009916	-	2.335838433
469	Br29 Ryd(6d)	0.000000133	-	5.930471444
470	Br29 Cor(3d)	1.999972266	-	-2.550201757
471	Br29 Ryd(4d)	0.000180769	-	0.513901822
472	Br29 Ryd(5d)	0.000007020	-	2.235374227
473	Br29 Ryd(6d)	0.000000064	-	5.933811209

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(30.74%)p2.25(69.17%)d0.00(0.10%)	0.990300794	-	-0.079655093
2	BD(1)C2(C1) 2s(31.00%)p2.22(68.95%)d0.00(0.05%)	1.008307215	-	-0.085862148
3	BD(1)C1(H16) 1s(22.96%)p3.35(76.95%)d0.00(0.09%)	1.198418881	-	-0.120351186
4	BD(1)H16(C1) 16s(99.98%)p0.00(0.02%)	0.793863289	-	0.049206778
5	BD(1)C1(H17) 1s(23.10%)p3.32(76.81%)d0.00(0.09%)	1.196011363	-	-0.119468767
6	BD(1)H17(C1) 17s(99.98%)p0.00(0.02%)	0.795350348	-	0.050170398
7	BD(1)C1(H18) 1s(23.20%)p3.31(76.72%)d0.00(0.08%)	1.192714936	-	-0.116954765
8	BD(1)H18(C1) 18s(99.98%)p0.00(0.02%)	0.802576495	-	0.047693687
9	BD(1)C2(C3) 2s(35.51%)p1.81(64.42%)d0.00(0.08%)	1.007522580	-	-0.036302744
10	BD(1)C3(C2) 3s(36.29%)p1.75(63.60%)d0.00(0.10%)	0.987973070	-	-0.029294563
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.055949553	-	-0.082719271
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.033805686	-	-0.093793677
13	BD(1)C2(C7) 2s(33.37%)p1.99(66.56%)d0.00(0.08%)	1.027603418	-	-0.047038956
14	BD(1)C7(C2) 7s(35.71%)p1.80(64.23%)d0.00(0.06%)	0.993815797	-	-0.035327509
15	BD(1)C3(C4) 3s(35.90%)p1.78(63.99%)d0.00(0.11%)	1.001775163	-	-0.042228061
16	BD(1)C4(C3) 4s(35.69%)p1.80(64.19%)d0.00(0.11%)	0.990677056	-	-0.035221327
17	BD(1)C3(H15) 3s(27.69%)p2.61(72.27%)d0.00(0.04%)	1.192916139	-	-0.106935862
18	BD(1)H15(C3) 15s(99.96%)p0.00(0.04%)	0.802156158	-	0.065573771
19	BD(1)C4(C5) 4s(35.60%)p1.81(64.29%)d0.00(0.11%)	0.990909348	-	-0.036114912
20	BD(1)C5(C4) 5s(35.83%)p1.79(64.06%)d0.00(0.11%)	1.001532394	-	-0.042749270
21	BD(1)C4(H14) 4s(28.60%)p2.50(71.36%)d0.00(0.04%)	1.195302471	-	-0.108109660
22	BD(1)H14(C4) 14s(99.96%)p0.00(0.04%)	0.798447082	-	0.066699184
23	BD(1)C5(C6) 5s(36.32%)p1.75(63.57%)d0.00(0.10%)	0.987199174	-	-0.027537597
24	BD(1)C6(C5) 6s(35.60%)p1.81(64.32%)d0.00(0.08%)	1.008264448	-	-0.035313885
25	BD(2)C5(C6) 5s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.034911905	-	-0.094072977
26	BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.047787723	-	-0.081069672
27	BD(1)C5(H13) 5s(27.72%)p2.61(72.23%)d0.00(0.04%)	1.192875892	-	-0.106753172
28	BD(1)H13(C5) 13s(99.96%)p0.00(0.04%)	0.802275670	-	0.065651038
29	BD(1)C6(C7) 6s(33.29%)p2.00(66.63%)d0.00(0.08%)	1.027974702	-	-0.046150918
30	BD(1)C7(C6) 7s(35.77%)p1.79(64.18%)d0.00(0.06%)	0.994045173	-	-0.034787416
31	BD(1)C6(C9) 6s(30.99%)p2.23(68.96%)d0.00(0.05%)	1.008560068	-	-0.085126516
32	BD(1)C9(C6) 9s(30.70%)p2.25(69.20%)d0.00(0.10%)	0.989931636	-	-0.078651608
33	BD(1)C7(O8) 7s(28.07%)p2.56(71.85%)d0.00(0.08%)	0.723124193	-	0.004111291
34	BD(1)O8(C7) 8s(37.89%)p1.63(61.80%)d0.01(0.31%)	1.290385769	-	-0.404336681
35	BD(2)C7(O8) 7s(0.48%)p99.99(99.40%)d0.25(0.12%)	0.925851717	-	-0.070310940
36	BD(2)O8(C7) 8s(0.33%)p99.99(99.50%)d0.52(0.17%)	1.606787357	-	-0.215188610
37	BD(1)C9(H10) 9s(23.01%)p3.34(76.90%)d0.00(0.09%)	1.194842419	-	-0.119623426
38	BD(1)H10(C9) 10s(99.98%)p0.00(0.02%)	0.795680599	-	0.048700606
39	BD(1)C9(H11) 9s(23.01%)p3.34(76.90%)d0.00(0.09%)	1.198774905	-	-0.120278108
40	BD(1)H11(C9) 11s(99.98%)p0.00(0.02%)	0.793247600	-	0.049681045
41	BD(1)C9(H12) 9s(23.28%)p3.29(76.64%)d0.00(0.08%)	1.192852432	-	-0.117281518
42	BD(1)H12(C9) 12s(99.98%)p0.00(0.02%)	0.802433043	-	0.047619597
43	BD(1)C19(C20) 19s(34.38%)p1.91(65.53%)d0.00(0.09%)	0.992435611	-	-0.130513699
44	BD(1)C20(C19) 20s(30.88%)p2.23(68.95%)d0.01(0.17%)	1.009490984	-	-0.127070600
45	BD(1)C19(C24) 19s(34.31%)p1.91(65.60%)d0.00(0.09%)	0.988084300	-	-0.128335758
46	BD(1)C24(C19) 24s(31.01%)p2.22(68.81%)d0.01(0.18%)	1.013829697	-	-0.129793056
47	BD(1)C19(H28) 19s(30.61%)p2.27(69.35%)d0.00(0.04%)	1.218125148	-	-0.137565382
48	BD(1)H28(C19) 28s(99.76%)p0.00(0.24%)	0.778846276	-	0.089566011
49	BD(1)C19(Br29) 19s(0.97%)p99.99(98.96%)d0.07(0.07%)	0.630930050	-	-0.127535816
50	BD(1)Br29(C19) 29s(5.55%)p17.01(94.42%)d0.01(0.03%)	1.684210157	-	-0.266433528
51	BD(1)C20(H21) 20s(22.59%)p3.42(77.29%)d0.01(0.13%)	1.219683004	-	-0.143413466
52	BD(1)H21(C20) 21s(99.98%)p0.00(0.02%)	0.741171065	-	0.054094574
53	BD(1)C20(H22) 20s(23.42%)p3.27(76.48%)d0.00(0.10%)	1.211610582	-	-0.139474956
54	BD(1)H22(C20) 22s(99.98%)p0.00(0.02%)	0.777651376	-	0.042943795
55	BD(1)C20(H23) 20s(23.16%)p3.31(76.73%)d0.00(0.11%)	1.206221047	-	-0.141666724
56	BD(1)H23(C20) 23s(99.98%)p0.00(0.02%)	0.779382585	-	0.038246543
57	BD(1)C24(H25) 24s(23.06%)p3.33(76.83%)d0.00(0.11%)	1.209049619	-	-0.143910010
58	BD(1)H25(C24) 25s(99.98%)p0.00(0.02%)	0.777239372	-	0.037538927
59	BD(1)C24(H26) 24s(23.26%)p3.30(76.64%)d0.00(0.10%)	1.213877879	-	-0.141593822
60	BD(1)H26(C24) 26s(99.98%)p0.00(0.02%)	0.773919338	-	0.042993163
61	BD(1)C24(H27) 24s(22.71%)p3.40(77.16%)d0.01(0.13%)	1.213755162	-	-0.144428904
62	BD(1)H27(C24) 27s(99.98%)p0.00(0.02%)	0.744760568	-	0.049148101
63	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999303453	-	-10.006825549
64	CR(1)C2 s(100.00%)	1.998971305	-	-10.008994039
65	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999056052	-	-10.002019484
66	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999154399	-	-10.000739409
67	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999058986	-	-10.002048599
68	CR(1)C6 s(100.00%)	1.998966476	-	-10.008118948
69	CR(1)C7 s(100.00%)p0.00(0.00%)	1.998779939	-	-10.054476937
70	CR(1)O8 s(100.00%)p0.00(0.00%)	1.999789885	-	-18.820994048
71	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999305317	-	-10.006865562
72	CR(1)C19 s(100.00%)p0.00(0.00%)	1.999359857	-	-10.118179324
73	CR(1)C20 s(100.00%)p0.00(0.00%)	1.999161457	-	-10.018206966
74	CR(1)C24 s(100.00%)p0.00(0.00%)	1.999154968	-	-10.020471554
75	CR(1)Br29 s(100.00%)	1.999999999	-	-480.680780845
76	CR(2)Br29 s(100.00%)	1.999999973	-	-61.771168526
77	CR(3)Br29 s(100.00%)	1.999985524	-	-11.141502260
78	CR(4)Br29 s(0.00%)p1.00(100.00%)	1.999996386	-	-46.882106286
79	CR(5)Br29 s(0.00%)p1.00(100.00%)	1.999989283	-	-15.772514666
80	CR(6)Br29 s(0.00%)p1.00(100.00%)	1.999999457	-	-46.880717665
81	CR(7)Br29 s(0.00%)p1.00(100.00%)	1.999998501	-	-15.770518726
82	CR(8)Br29 s(0.00%)p1.00(100.00%)	1.999999572	-	-46.880579224
83	CR(9)Br29 s(0.00%)p1.00(100.00%)	1.999998742	-	-15.770320290
84	CR(10)Br29 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999962030	-	-2.551988764
85	CR(11)Br29 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999976328	-	-2.551777841
86	CR(12)Br29 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999984923	-	-2.549540001
87	CR(13)Br29 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999956906	-	-2.551985303
88	CR(14)Br29 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999972250	-	-2.550201758
89	LP(1)C4 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.085237815	-	-0.095591954
90	LP(1)O8 s(61.07%)p0.64(38.88%)d0.00(0.05%)	1.963726928	-	-0.650840912
91	LP(2)O8 s(0.69%)p99.99(99.13%)d0.26(0.18%)	1.922983313	-	-0.227157902
92	LP(1)Br29 s(93.13%)p0.07(6.87%)d0.00(0.00%)	1.999067076	-	-0.809480120
93	LP(2)Br29 s(1.32%)p74.86(98.68%)d0.00(0.00%)	1.997242287	-	-0.260558372
94	LP(3)Br29 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.995810421	-	-0.251730486
95	RY*(1)C1 s(0.43%)p99.99(96.72%)d6.69(2.86%)	0.004432182	-	0.769607114
96	RY*(2)C1 s(12.17%)p5.45(66.41%)d1.76(21.42%)	0.001094426	-	1.060277767
97	RY*(3)C1 s(25.82%)p2.52(65.13%)d0.35(9.05%)	0.000963924	-	0.938641777
98	RY*(4)C1 s(21.12%)p1.34(28.22%)d2.40(50.67%)	0.000405669	-	1.634549935
99	RY*(5)C1 s(2.43%)p19.79(48.14%)d20.32(49.43%)	0.000240317	-	1.151913414
100	RY*(6)C1 s(0.03%)p99.99(42.27%)d99.99(57.69%)	0.000199163	-	1.109835613
101	RY*(7)C1 s(1.32%)p31.25(41.39%)d43.25(57.28%)	0.000148060	-	1.553125693
102	RY*(8)C1 s(11.33%)p3.47(39.27%)d4.36(49.40%)	0.000125765	-	1.273689022
103	RY*(9)C1 s(3.90%)p4.54(17.67%)d20.13(78.43%)	0.000069198	-	1.226565241
104	RY*(10)C1 s(37.09%)p1.02(37.78%)d0.68(25.13%)	0.000042563	-	1.344754318
105	RY*(11)C1 s(20.80%)p1.98(41.24%)d1.83(37.96%)	0.000029093	-	1.536314587
106	RY*(12)C1 s(7.40%)p7.66(56.66%)d4.86(35.95%)	0.000021950	-	1.577385642
107	RY*(13)C1 s(2.39%)p39.17(93.56%)d1.70(4.05%)	0.000005383	-	2.177322683
108	RY*(14)C1 s(11.06%)p2.34(25.89%)d5.70(63.05%)	0.000006695	-	2.001857518
109	RY*(15)C1 s(98.04%)p0.01(0.90%)d0.01(1.05%)	0.000000914	-	22.420729816
110	RY*(16)C1 s(0.50%)p2.03(1.02%)d99.99(98.48%)	0.000000787	-	3.522053042
111	RY*(17)C1 s(25.36%)p0.66(16.73%)d2.28(57.91%)	0.000004519	-	2.049194846
112	RY*(18)C1 s(5.76%)p2.98(17.14%)d13.40(77.10%)	0.000004610	-	2.817053030
113	RY*(19)C1 s(1.17%)p48.15(56.56%)d35.98(42.26%)	0.000007990	-	1.809175839
114	RY*(20)C1 s(9.00%)p1.18(10.58%)d8.93(80.41%)	0.000003408	-	3.086743649
115	RY*(21)C1 s(1.50%)p63.92(95.63%)d1.92(2.88%)	0.000001267	-	3.087927508
116	RY*(22)C1 s(1.38%)p1.06(1.46%)d70.52(97.16%)	0.000001375	-	3.508085879
117	RY*(1)C2 s(2.35%)p37.70(88.47%)d3.91(9.18%)	0.005700931	-	1.398178238
118	RY*(2)C2 s(1.38%)p66.53(91.61%)d5.09(7.01%)	0.003554902	-	1.183000143
119	RY*(3)C2 s(0.59%)p99.99(95.68%)d6.31(3.73%)	0.002988803	-	0.660917593
120	RY*(4)C2 s(23.61%)p0.67(15.72%)d2.57(60.67%)	0.000901533	-	2.087337857
121	RY*(5)C2 s(61.10%)p0.31(19.10%)d0.32(19.81%)	0.000697665	-	1.172013388
122	RY*(6)C2 s(1.21%)p31.03(37.45%)d50.83(61.35%)	0.000498131	-	2.877466209
123	RY*(7)C2 s(0.65%)p12.12(7.85%)d99.99(91.51%)	0.000425334	-	2.662259614
124	RY*(8)C2 s(3.37%)p13.24(44.57%)d15.47(52.06%)	0.000340831	-	1.759377533
125	RY*(9)C2 s(5.52%)p6.28(34.65%)d10.83(59.82%)	0.000256082	-	2.208091977
126	RY*(10)C2 s(4.42%)p9.69(42.86%)d11.92(52.72%)	0.000165044	-	1.476902663
127	RY*(11)C2 s(4.89%)p3.43(16.78%)d16.02(78.33%)	0.000106800	-	2.563870525
128	RY*(12)C2 s(2.73%)p1.94(5.31%)d33.62(91.95%)	0.000107124	-	1.899313377
129	RY*(13)C2 s(7.55%)p9.22(69.65%)d3.02(22.80%)	0.000075850	-	4.157883514
130	RY*(14)C2 s(1.04%)p46.25(48.14%)d48.82(50.82%)	0.000056593	-	2.427987941
131	RY*(15)C2 s(13.27%)p2.50(33.12%)d4.04(53.61%)	0.000041764	-	2.604503100
132	RY*(16)C2 s(4.41%)p6.71(29.60%)d14.95(65.98%)	0.000025905	-	2.772967934
133	RY*(17)C2 s(64.81%)p0.35(22.77%)d0.19(12.42%)	0.000005215	-	1.387254966
134	RY*(18)C2 s(93.34%)p0.05(4.49%)d0.02(2.17%)	0.000003923	-	19.631603475
135	RY*(19)C2 s(0.12%)p99.99(98.57%)d11.22(1.32%)	0.000001404	-	2.916905937
136	RY*(20)C2 s(0.56%)p60.39(33.56%)d99.99(65.89%)	0.000005063	-	2.851648657
137	RY*(21)C2 s(3.11%)p15.95(49.67%)d15.17(47.22%)	0.000005962	-	2.479450589
138	RY*(22)C2 s(0.10%)p99.99(10.50%)d99.99(89.40%)	0.000004453	-	2.703862286
139	RY*(1)C3 s(0.23%)p99.99(90.50%)d41.18(9.28%)	0.006305961	-	1.372480176
140	RY*(2)C3 s(1.41%)p68.34(96.44%)d1.53(2.15%)	0.002415856	-	1.078032306
141	RY*(3)C3 s(0.04%)p99.99(84.14%)d99.99(15.82%)	0.000976569	-	0.460316970
142	RY*(4)C3 s(24.33%)p0.41(9.95%)d2.70(65.73%)	0.000712281	-	2.327828675
143	RY*(5)C3 s(8.32%)p3.77(31.31%)d7.26(60.38%)	0.000677524	-	1.758769580
144	RY*(6)C3 s(27.91%)p0.61(17.07%)d1.97(55.03%)	0.000589475	-	2.088306822
145	RY*(7)C3 s(19.88%)p1.18(23.55%)d2.84(56.57%)	0.000319185	-	2.061933690
146	RY*(8)C3 s(1.62%)p17.88(29.01%)d42.76(69.37%)	0.000173356	-	2.226667519
147	RY*(9)C3 s(29.36%)p1.29(37.95%)d1.11(32.69%)	0.000146463	-	1.816752528
148	RY*(10)C3 s(2.93%)p18.41(53.91%)d14.74(43.16%)	0.000093882	-	1.279161887
149	RY*(11)C3 s(8.93%)p4.22(37.66%)d5.98(53.41%)	0.000077684	-	1.874530846
150	RY*(12)C3 s(15.00%)p2.46(36.97%)d3.20(48.03%)	0.000048303	-	1.664108755
151	RY*(13)C3 s(5.00%)p15.76(78.82%)d3.23(16.18%)	0.000018656	-	2.934097652
152	RY*(14)C3 s(5.27%)p3.65(19.24%)d14.31(75.49%)	0.000027708	-	3.393069752
153	RY*(15)C3 s(0.65%)p24.55(16.06%)d99.99(83.29%)	0.000005126	-	3.127738130
154	RY*(16)C3 s(10.50%)p0.22(2.29%)d8.31(87.22%)	0.000003243	-	3.047030388
155	RY*(17)C3 s(9.62%)p2.71(26.09%)d6.69(64.30%)	0.000003389	-	2.231184126
156	RY*(18)C3 s(18.05%)p2.26(40.78%)d2.28(41.17%)	0.000005554	-	2.996066258
157	RY*(19)C3 s(16.46%)p4.38(72.11%)d0.69(11.43%)	0.000007789	-	1.216729151
158	RY*(20)C3 s(1.14%)p73.56(83.85%)d13.17(15.01%)	0.000003094	-	2.777715313
159	RY*(21)C3 s(90.21%)p0.02(1.72%)d0.09(8.07%)	0.000005750	-	18.053770145
160	RY*(22)C3 s(3.27%)p3.30(10.77%)d26.32(85.96%)	0.000007070	-	3.429596736
161	RY*(1)C4 s(0.93%)p95.89(88.92%)d10.95(10.15%)	0.006679604	-	1.249611143
162	RY*(2)C4 s(0.00%)p1.00(99.82%)d0.00(0.18%)	0.002403161	-	1.254611805
163	RY*(3)C4 s(0.03%)p99.99(85.91%)d99.99(14.06%)	0.002042922	-	0.439296207
164	RY*(4)C4 s(0.33%)p99.99(48.72%)d99.99(50.95%)	0.000517725	-	1.453637440
165	RY*(5)C4 s(72.94%)p0.09(6.71%)d0.28(20.35%)	0.000459956	-	2.200276221
166	RY*(6)C4 s(0.01%)p1.00(0.07%)d99.99(99.92%)	0.000337026	-	3.273528047
167	RY*(7)C4 s(19.38%)p0.82(15.98%)d3.34(64.64%)	0.000179463	-	1.884251937
168	RY*(8)C4 s(37.52%)p0.25(9.33%)d1.42(53.15%)	0.000101707	-	1.752860137
169	RY*(9)C4 s(0.24%)p99.99(90.64%)d37.47(9.12%)	0.000078364	-	2.419866569
170	RY*(10)C4 s(0.22%)p99.99(56.23%)d99.99(43.55%)	0.000056962	-	2.006879703
171	RY*(11)C4 s(23.10%)p0.52(11.98%)d2.81(64.92%)	0.000063960	-	1.938722316
172	RY*(12)C4 s(24.32%)p2.29(55.79%)d0.82(19.89%)	0.000027305	-	1.500397532
173	RY*(13)C4 s(4.86%)p3.98(19.31%)d15.62(75.83%)	0.000026360	-	3.173589017
174	RY*(14)C4 s(1.27%)p4.62(5.89%)d72.91(92.84%)	0.000032637	-	3.203828053
175	RY*(15)C4 s(91.78%)p0.08(7.47%)d0.01(0.75%)	0.000001136	-	19.672755307
176	RY*(16)C4 s(1.33%)p4.54(6.04%)d69.63(92.63%)	0.000000374	-	3.267070703
177	RY*(17)C4 s(2.96%)p30.80(91.17%)d1.98(5.87%)	0.000005106	-	0.741646114
178	RY*(18)C4 s(3.91%)p23.25(90.93%)d1.32(5.16%)	0.000001727	-	2.786044657
179	RY*(19)C4 s(0.83%)p1.08(0.90%)d99.99(98.26%)	0.000000442	-	1.316716661
180	RY*(20)C4 s(2.43%)p35.01(85.00%)d5.18(12.58%)	0.000006961	-	2.500550643
181	RY*(21)C4 s(10.23%)p1.57(16.04%)d7.21(73.73%)	0.000003095	-	1.557551682
182	RY*(22)C4 s(1.49%)p4.90(7.33%)d60.99(91.18%)	0.000001053	-	2.844153121
183	RY*(1)C5 s(0.22%)p99.99(90.29%)d44.08(9.49%)	0.006244072	-	1.373773656
184	RY*(2)C5 s(1.38%)p70.10(96.60%)d1.47(2.02%)	0.002378810	-	1.081926440
185	RY*(3)C5 s(0.11%)p99.99(86.86%)d99.99(13.02%)	0.000964803	-	0.474605913
186	RY*(4)C5 s(18.84%)p0.57(10.81%)d3.73(70.34%)	0.000715423	-	2.378044495
187	RY*(5)C5 s(13.00%)p1.93(25.13%)d4.76(61.87%)	0.000677932	-	1.827054970
188	RY*(6)C5 s(28.34%)p0.65(18.37%)d1.88(53.28%)	0.000594102	-	1.934575554
189	RY*(7)C5 s(17.31%)p1.52(26.28%)d3.26(56.41%)	0.000305888	-	2.163079914
190	RY*(8)C5 s(26.83%)p0.65(17.54%)d2.07(55.63%)	0.000159853	-	1.847614900
191	RY*(9)C5 s(12.90%)p3.41(43.99%)d3.34(43.11%)	0.000158100	-	2.111107040
192	RY*(10)C5 s(14.03%)p3.49(49.01%)d2.63(36.95%)	0.000086189	-	2.396206910
193	RY*(11)C5 s(0.42%)p99.99(47.47%)d99.99(52.11%)	0.000092359	-	1.266808576
194	RY*(12)C5 s(12.56%)p2.49(31.27%)d4.47(56.17%)	0.000044188	-	0.997724255
195	RY*(13)C5 s(4.31%)p5.87(25.30%)d16.34(70.40%)	0.000029012	-	3.666258703
196	RY*(14)C5 s(5.42%)p5.11(27.66%)d12.35(66.92%)	0.000004269	-	3.104354169
197	RY*(15)C5 s(89.82%)p0.04(3.36%)d0.08(6.83%)	0.000005581	-	19.104131086
198	RY*(16)C5 s(25.77%)p1.14(29.25%)d1.75(44.98%)	0.000009287	-	1.918309485
199	RY*(17)C5 s(3.54%)p22.35(79.13%)d4.90(17.33%)	0.000009061	-	0.851782396
200	RY*(18)C5 s(3.38%)p6.88(23.24%)d21.71(73.39%)	0.000004239	-	3.250543481
201	RY*(19)C5 s(8.61%)p3.43(29.55%)d7.19(61.85%)	0.000005535	-	2.432849784
202	RY*(20)C5 s(0.47%)p99.99(96.43%)d6.60(3.10%)	0.000002417	-	2.863633668
203	RY*(21)C5 s(3.84%)p6.45(24.76%)d18.60(71.40%)	0.000009682	-	3.216398046
204	RY*(22)C5 s(9.03%)p1.98(17.87%)d8.09(73.10%)	0.000007922	-	2.916078398
205	RY*(1)C6 s(2.38%)p36.77(87.64%)d4.19(9.98%)	0.005726459	-	1.407268502
206	RY*(2)C6 s(1.59%)p57.43(91.03%)d4.66(7.39%)	0.003562874	-	1.193761987
207	RY*(3)C6 s(0.44%)p99.99(95.43%)d9.29(4.13%)	0.002657526	-	0.653566287
208	RY*(4)C6 s(27.93%)p0.53(14.84%)d2.05(57.23%)	0.000871911	-	2.087413580
209	RY*(5)C6 s(64.25%)p0.27(17.07%)d0.29(18.68%)	0.000703643	-	1.207374999
210	RY*(6)C6 s(0.58%)p71.98(41.55%)d99.99(57.88%)	0.000496008	-	2.975437655
211	RY*(7)C6 s(0.33%)p9.63(3.21%)d99.99(96.46%)	0.000414544	-	2.809782666
212	RY*(8)C6 s(1.49%)p35.23(52.53%)d30.83(45.97%)	0.000315989	-	1.829274866
213	RY*(9)C6 s(8.33%)p3.56(29.63%)d7.45(62.04%)	0.000261151	-	2.151464058
214	RY*(10)C6 s(0.69%)p38.37(26.45%)d99.99(72.86%)	0.000132997	-	1.554127404
215	RY*(11)C6 s(0.58%)p33.28(19.31%)d99.99(80.11%)	0.000103785	-	2.096183113
216	RY*(12)C6 s(6.17%)p2.74(16.88%)d12.48(76.95%)	0.000099749	-	2.281488490
217	RY*(13)C6 s(10.37%)p7.57(78.56%)d1.07(11.07%)	0.000070112	-	4.635737764
218	RY*(14)C6 s(2.75%)p20.02(55.10%)d15.31(42.15%)	0.000055153	-	1.417493757
219	RY*(15)C6 s(10.68%)p3.31(35.37%)d5.05(53.95%)	0.000047345	-	2.691262676
220	RY*(16)C6 s(3.47%)p4.53(15.74%)d23.25(80.78%)	0.000029294	-	3.010586556
221	RY*(17)C6 s(1.58%)p57.88(91.39%)d4.45(7.03%)	0.000003309	-	2.695516504
222	RY*(18)C6 s(3.51%)p2.89(10.15%)d24.59(86.34%)	0.000007315	-	2.096236565
223	RY*(19)C6 s(2.77%)p29.08(80.61%)d6.00(16.62%)	0.000007062	-	2.485056332
224	RY*(20)C6 s(56.93%)p0.45(25.82%)d0.30(17.25%)	0.000005563	-	1.285941954
225	RY*(21)C6 s(92.12%)p0.07(6.57%)d0.01(1.30%)	0.000003816	-	19.722397836
226	RY*(22)C6 s(1.17%)p4.49(5.24%)d80.16(93.59%)	0.000003012	-	3.466564209
227	RY*(1)C7 s(9.10%)p9.82(89.33%)d0.17(1.57%)	0.014100186	-	1.179862459
228	RY*(2)C7 s(34.83%)p0.64(22.19%)d1.23(42.97%)	0.006089752	-	1.513018082
229	RY*(3)C7 s(0.12%)p99.99(97.32%)d21.01(2.55%)	0.003923601	-	1.506220161
230	RY*(4)C7 s(18.07%)p0.84(15.26%)d3.69(66.67%)	0.001747931	-	2.216408250
231	RY*(5)C7 s(24.98%)p0.54(13.44%)d2.47(61.58%)	0.001553134	-	1.950905309
232	RY*(6)C7 s(44.32%)p0.24(10.80%)d1.01(44.88%)	0.001286237	-	2.213424922
233	RY*(7)C7 s(1.41%)p65.85(92.98%)d3.97(5.61%)	0.000837324	-	0.906842874
234	RY*(8)C7 s(21.99%)p0.86(18.85%)d2.69(59.16%)	0.000357824	-	2.324281689
235	RY*(9)C7 s(4.29%)p7.38(31.66%)d14.92(64.04%)	0.000325352	-	2.397342469
236	RY*(10)C7 s(1.19%)p2.37(2.82%)d80.70(95.99%)	0.000271617	-	2.901523962
237	RY*(11)C7 s(6.96%)p7.86(54.70%)d5.51(38.34%)	0.000205892	-	1.998749307
238	RY*(12)C7 s(0.84%)p87.73(73.79%)d30.16(25.37%)	0.000174629	-	2.200823214
239	RY*(13)C7 s(3.26%)p10.44(34.04%)d19.22(62.69%)	0.000138407	-	1.839076856
240	RY*(14)C7 s(28.23%)p1.23(34.69%)d1.31(37.08%)	0.000078257	-	1.451412460
241	RY*(15)C7 s(2.82%)p10.92(30.80%)d23.53(66.38%)	0.000068025	-	2.806669652
242	RY*(16)C7 s(0.05%)p99.99(6.24%)d99.99(93.71%)	0.000069914	-	1.849758023
243	RY*(17)C7 s(2.39%)p8.58(20.54%)d32.18(77.07%)	0.000019777	-	2.971686927
244	RY*(18)C7 s(0.02%)p99.99(62.17%)d99.99(37.81%)	0.000015152	-	2.422345923
245	RY*(19)C7 s(94.19%)p0.03(3.25%)d0.03(2.56%)	0.000006139	-	19.641149705
246	RY*(20)C7 s(0.20%)p99.99(87.42%)d61.94(12.38%)	0.000007473	-	2.894394740
247	RY*(21)C7 s(0.37%)p3.47(1.30%)d99.99(98.33%)	0.000000842	-	3.654524884
248	RY*(22)C7 s(0.33%)p99.99(96.73%)d8.77(2.93%)	0.000008985	-	2.652001422
249	RY*(1)O8 s(2.57%)p37.31(96.05%)d0.54(1.38%)	0.003839306	-	0.524020808
250	RY*(2)O8 s(1.11%)p87.75(97.79%)d0.98(1.09%)	0.003513681	-	0.834448179
251	RY*(3)O8 s(20.06%)p3.93(78.88%)d0.05(1.07%)	0.001222951	-	0.974262367
252	RY*(4)O8 s(65.49%)p0.51(33.60%)d0.01(0.91%)	0.000416912	-	2.063191856
253	RY*(5)O8 s(2.48%)p26.95(66.70%)d12.45(30.83%)	0.000136028	-	1.672802615
254	RY*(6)O8 s(0.93%)p27.75(25.76%)d79.00(73.32%)	0.000107880	-	2.392159566
255	RY*(7)O8 s(0.31%)p99.99(31.90%)d99.99(67.79%)	0.000095140	-	2.834985998
256	RY*(8)O8 s(7.96%)p7.13(56.73%)d4.44(35.31%)	0.000077715	-	1.822828448
257	RY*(9)O8 s(0.04%)p99.99(5.01%)d99.99(94.95%)	0.000050225	-	1.913062621
258	RY*(10)O8 s(19.62%)p2.96(58.00%)d1.14(22.38%)	0.000057331	-	2.347583648
259	RY*(11)O8 s(8.93%)p9.40(84.03%)d0.79(7.04%)	0.000020686	-	4.497135302
260	RY*(12)O8 s(38.33%)p0.54(20.66%)d1.07(41.01%)	0.000019539	-	2.993268176
261	RY*(13)O8 s(2.79%)p14.34(40.05%)d20.46(57.16%)	0.000022161	-	3.727788849
262	RY*(14)O8 s(2.13%)p11.42(24.34%)d34.50(73.52%)	0.000024726	-	2.951974503
263	RY*(15)O8 s(0.67%)p99.99(71.10%)d42.07(28.23%)	0.000007722	-	5.000047268
264	RY*(16)O8 s(14.91%)p0.60(8.87%)d5.11(76.22%)	0.000002801	-	4.764456968
265	RY*(17)O8 s(0.89%)p99.99(90.85%)d9.22(8.26%)	0.000000812	-	4.796152162
266	RY*(18)O8 s(1.93%)p0.99(1.91%)d49.94(96.17%)	0.000000606	-	6.478611440
267	RY*(19)O8 s(99.62%)p0.00(0.19%)d0.00(0.18%)	0.000000062	-	49.249697706
268	RY*(20)O8 s(0.70%)p3.74(2.60%)d99.99(96.70%)	0.000002153	-	6.391376668
269	RY*(21)O8 s(0.28%)p11.71(3.30%)d99.99(96.42%)	0.000002173	-	6.406390779
270	RY*(22)O8 s(8.26%)p0.29(2.39%)d10.81(89.35%)	0.000002070	-	5.741441173
271	RY*(1)C9 s(0.48%)p99.99(96.58%)d6.12(2.94%)	0.004396688	-	0.755489003
272	RY*(2)C9 s(0.75%)p96.12(71.64%)d37.05(27.62%)	0.001011567	-	0.986924023
273	RY*(3)C9 s(36.00%)p1.57(56.69%)d0.20(7.31%)	0.000947601	-	1.070754877
274	RY*(4)C9 s(19.46%)p1.47(28.68%)d2.66(51.86%)	0.000407028	-	1.578394398
275	RY*(5)C9 s(1.91%)p26.85(51.37%)d24.42(46.72%)	0.000263742	-	1.189662852
276	RY*(6)C9 s(0.91%)p47.61(43.40%)d61.09(55.69%)	0.000172175	-	0.908064851
277	RY*(7)C9 s(0.23%)p99.99(31.30%)d99.99(68.47%)	0.000155889	-	1.792135757
278	RY*(8)C9 s(18.18%)p2.60(47.25%)d1.90(34.58%)	0.000104194	-	1.375788656
279	RY*(9)C9 s(6.25%)p2.50(15.66%)d12.48(78.08%)	0.000076810	-	1.273372477
280	RY*(10)C9 s(8.66%)p6.85(59.33%)d3.70(32.01%)	0.000028142	-	1.651712599
281	RY*(11)C9 s(23.32%)p1.68(39.26%)d1.60(37.42%)	0.000031703	-	0.888864778
282	RY*(12)C9 s(31.81%)p1.04(32.94%)d1.11(35.25%)	0.000030110	-	1.736901225
283	RY*(13)C9 s(5.84%)p13.85(80.88%)d2.27(13.28%)	0.000011476	-	1.162017190
284	RY*(14)C9 s(2.80%)p1.77(4.96%)d32.98(92.24%)	0.000001586	-	3.302773647
285	RY*(15)C9 s(1.28%)p44.64(56.99%)d32.69(41.73%)	0.000006127	-	2.256979853
286	RY*(16)C9 s(1.41%)p2.93(4.14%)d66.86(94.45%)	0.000001049	-	3.375943050
287	RY*(17)C9 s(17.41%)p3.67(63.91%)d1.07(18.67%)	0.000005989	-	1.936073376
288	RY*(18)C9 s(6.95%)p0.58(4.03%)d12.81(89.02%)	0.000001027	-	3.208922007
289	RY*(19)C9 s(95.57%)p0.03(2.94%)d0.02(1.49%)	0.000000818	-	22.053197248
290	RY*(20)C9 s(19.38%)p0.39(7.51%)d3.77(73.11%)	0.000003058	-	2.779311181
291	RY*(21)C9 s(1.08%)p83.41(90.44%)d7.81(8.47%)	0.000003612	-	3.177924847
292	RY*(22)C9 s(0.33%)p32.00(10.45%)d99.99(89.22%)	0.000002672	-	3.162744283
293	RY*(1)H10 s(99.08%)p0.01(0.92%)	0.001095711	-	0.763932599
294	RY*(2)H10 s(71.23%)p0.40(28.77%)	0.000169165	-	2.126496085
295	RY*(3)H10 s(5.04%)p18.85(94.96%)	0.000122599	-	2.067143016
296	RY*(4)H10 s(21.61%)p3.63(78.39%)	0.000090982	-	2.079078358
297	RY*(5)H10 s(3.05%)p31.74(96.95%)	0.000043417	-	2.908673859
298	RY*(1)H11 s(99.65%)p0.00(0.35%)	0.001174749	-	0.766971488
299	RY*(2)H11 s(52.26%)p0.91(47.74%)	0.000170847	-	2.189019357
300	RY*(3)H11 s(21.56%)p3.64(78.44%)	0.000133886	-	2.072384517
301	RY*(4)H11 s(26.28%)p2.80(73.72%)	0.000083823	-	2.047769825
302	RY*(5)H11 s(0.28%)p99.99(99.72%)	0.000045732	-	2.833213808
303	RY*(1)H12 s(96.91%)p0.03(3.09%)	0.000856598	-	0.926125881
304	RY*(2)H12 s(76.26%)p0.31(23.74%)	0.000103606	-	2.210078581
305	RY*(3)H12 s(1.46%)p67.70(98.54%)	0.000081792	-	2.150454709
306	RY*(4)H12 s(9.19%)p9.89(90.81%)	0.000082991	-	2.129137621
307	RY*(5)H12 s(16.22%)p5.17(83.78%)	0.000028029	-	2.446411971
308	RY*(1)H13 s(99.84%)p0.00(0.16%)	0.000909048	-	1.336923493
309	RY*(2)H13 s(0.01%)p1.00(99.99%)	0.000188399	-	1.956174910
310	RY*(3)H13 s(89.18%)p0.12(10.82%)	0.000159585	-	2.048975048
311	RY*(4)H13 s(9.75%)p9.26(90.25%)	0.000041194	-	2.667392180
312	RY*(5)H13 s(1.27%)p77.81(98.73%)	0.000047599	-	2.618388367
313	RY*(1)H14 s(99.70%)p0.00(0.30%)	0.000808823	-	1.127301089
314	RY*(2)H14 s(0.07%)p99.99(99.93%)	0.000229259	-	1.940942400
315	RY*(3)H14 s(93.15%)p0.07(6.85%)	0.000169504	-	2.133098468
316	RY*(4)H14 s(0.44%)p99.99(99.56%)	0.000048057	-	2.585345870
317	RY*(5)H14 s(6.67%)p13.99(93.33%)	0.000040552	-	2.728716021
318	RY*(1)H15 s(99.84%)p0.00(0.16%)	0.000912136	-	1.331151356
319	RY*(2)H15 s(0.00%)p1.00(100.00%)	0.000190442	-	1.955950721
320	RY*(3)H15 s(89.03%)p0.12(10.97%)	0.000156716	-	2.055152084
321	RY*(4)H15 s(3.83%)p25.12(96.17%)	0.000040278	-	2.662150689
322	RY*(5)H15 s(7.34%)p12.62(92.66%)	0.000048714	-	2.619075207
323	RY*(1)H16 s(99.67%)p0.00(0.33%)	0.001309953	-	0.754514574
324	RY*(2)H16 s(55.24%)p0.81(44.76%)	0.000175655	-	2.198493131
325	RY*(3)H16 s(17.01%)p4.88(82.99%)	0.000134830	-	2.073967237
326	RY*(4)H16 s(27.88%)p2.59(72.12%)	0.000080682	-	2.066457038
327	RY*(5)H16 s(0.23%)p99.99(99.77%)	0.000046868	-	2.811888663
328	RY*(1)H17 s(99.12%)p0.01(0.88%)	0.001057667	-	0.708231046
329	RY*(2)H17 s(82.29%)p0.22(17.71%)	0.000182801	-	2.190215051
330	RY*(3)H17 s(1.36%)p72.53(98.64%)	0.000124453	-	2.077677356
331	RY*(4)H17 s(13.40%)p6.47(86.60%)	0.000097598	-	2.058032067
332	RY*(5)H17 s(3.86%)p24.90(96.14%)	0.000042632	-	2.928170633
333	RY*(1)H18 s(97.18%)p0.03(2.82%)	0.000875905	-	0.925629177
334	RY*(2)H18 s(72.79%)p0.37(27.21%)	0.000104792	-	2.183039950
335	RY*(3)H18 s(7.86%)p11.72(92.14%)	0.000084915	-	2.339875666
336	RY*(4)H18 s(5.87%)p16.02(94.13%)	0.000082443	-	1.976500035
337	RY*(5)H18 s(16.32%)p5.13(83.68%)	0.000029013	-	2.447268250
338	RY*(1)C19 s(4.20%)p21.46(90.21%)d1.33(5.59%)	0.005864378	-	0.768898028
339	RY*(2)C19 s(0.13%)p99.99(99.38%)d3.62(0.49%)	0.004804637	-	0.484945723
340	RY*(3)C19 s(5.50%)p15.12(83.11%)d2.07(11.40%)	0.002850081	-	0.983628623
341	RY*(4)C19 s(43.00%)p0.62(26.55%)d0.71(30.45%)	0.001471785	-	0.937121405
342	RY*(5)C19 s(20.11%)p1.88(37.86%)d2.09(42.03%)	0.000865749	-	1.643367862
343	RY*(6)C19 s(2.01%)p33.93(68.35%)d14.72(29.64%)	0.000530449	-	1.380336851
344	RY*(7)C19 s(30.28%)p0.73(22.09%)d1.57(47.64%)	0.000296720	-	1.777888618
345	RY*(8)C19 s(6.54%)p3.70(24.20%)d10.59(69.25%)	0.000244131	-	1.185142443
346	RY*(9)C19 s(12.21%)p0.70(8.53%)d6.49(79.25%)	0.000228739	-	2.766727360
347	RY*(10)C19 s(19.66%)p1.32(25.95%)d2.77(54.39%)	0.000180393	-	1.294050207
348	RY*(11)C19 s(11.40%)p2.28(26.02%)d5.49(62.58%)	0.000142802	-	2.091767408
349	RY*(12)C19 s(1.10%)p41.63(45.97%)d47.93(52.93%)	0.000088673	-	1.485000892
350	RY*(13)C19 s(5.05%)p4.53(22.88%)d14.28(72.08%)	0.000043424	-	2.144913799
351	RY*(14)C19 s(10.16%)p2.93(29.73%)d5.92(60.11%)	0.000047041	-	1.980462933
352	RY*(15)C19 s(98.61%)p0.00(0.08%)d0.01(1.32%)	0.000001199	-	23.010552811
353	RY*(16)C19 s(1.96%)p46.39(90.76%)d3.72(7.29%)	0.000004569	-	2.835560439
354	RY*(17)C19 s(5.71%)p1.14(6.54%)d15.36(87.75%)	0.000010953	-	1.966616463
355	RY*(18)C19 s(1.59%)p53.55(85.37%)d8.18(13.04%)	0.000007183	-	3.027813604
356	RY*(19)C19 s(1.74%)p42.21(73.42%)d14.29(24.84%)	0.000003660	-	2.875712444
357	RY*(20)C19 s(8.32%)p1.15(9.59%)d9.87(82.10%)	0.000009175	-	3.188684076
358	RY*(21)C19 s(9.13%)p1.99(18.12%)d7.97(72.76%)	0.000010002	-	1.768606515
359	RY*(22)C19 s(1.33%)p4.43(5.88%)d70.00(92.80%)	0.000007774	-	3.192788013
360	RY*(1)C20 s(5.37%)p16.89(90.79%)d0.71(3.83%)	0.004769278	-	0.783757162
361	RY*(2)C20 s(5.30%)p14.51(76.96%)d3.34(17.74%)	0.001640659	-	0.626814172
362	RY*(3)C20 s(28.30%)p1.04(29.47%)d1.49(42.23%)	0.000551406	-	1.344624505
363	RY*(4)C20 s(3.19%)p21.62(68.95%)d8.74(27.86%)	0.000461899	-	1.042792788
364	RY*(5)C20 s(9.07%)p8.19(74.27%)d1.84(16.66%)	0.000322327	-	0.800274374
365	RY*(6)C20 s(21.34%)p0.94(20.02%)d2.75(58.64%)	0.000230463	-	1.084085495
366	RY*(7)C20 s(1.88%)p16.42(30.91%)d35.70(67.21%)	0.000189354	-	1.219977484
367	RY*(8)C20 s(17.16%)p2.25(38.60%)d2.58(44.24%)	0.000129534	-	1.364223566
368	RY*(9)C20 s(4.87%)p11.49(55.92%)d8.05(39.21%)	0.000102999	-	1.378370041
369	RY*(10)C20 s(25.81%)p2.26(58.28%)d0.62(15.91%)	0.000056992	-	0.697817773
370	RY*(11)C20 s(0.35%)p38.33(13.59%)d99.99(86.05%)	0.000024630	-	1.239411954
371	RY*(12)C20 s(14.81%)p2.73(40.43%)d3.02(44.76%)	0.000019875	-	1.263439047
372	RY*(13)C20 s(99.25%)p0.00(0.41%)d0.00(0.34%)	0.000000311	-	23.088563464
373	RY*(14)C20 s(3.77%)p3.48(13.13%)d22.04(83.10%)	0.000003437	-	3.071784440
374	RY*(15)C20 s(7.41%)p6.17(45.67%)d6.34(46.93%)	0.000006840	-	1.361387683
375	RY*(16)C20 s(1.01%)p3.63(3.67%)d94.10(95.31%)	0.000001161	-	3.444320707
376	RY*(17)C20 s(4.31%)p18.63(80.38%)d3.55(15.30%)	0.000003417	-	3.005760387
377	RY*(18)C20 s(6.43%)p1.75(11.23%)d12.81(82.34%)	0.000003743	-	3.049519605
378	RY*(19)C20 s(34.56%)p1.35(46.61%)d0.54(18.83%)	0.000007793	-	1.244708511
379	RY*(20)C20 s(0.06%)p62.04(3.60%)d99.99(96.34%)	0.000001388	-	3.404016167
380	RY*(21)C20 s(2.77%)p32.89(91.03%)d2.24(6.20%)	0.000003525	-	3.034401486
381	RY*(22)C20 s(2.93%)p2.26(6.63%)d30.84(90.44%)	0.000002256	-	3.187778948
382	RY*(1)H21 s(98.13%)p0.02(1.87%)	0.001282439	-	1.158975627
383	RY*(2)H21 s(29.66%)p2.37(70.34%)	0.000160193	-	2.082332985
384	RY*(3)H21 s(41.42%)p1.41(58.58%)	0.000094619	-	2.256437745
385	RY*(4)H21 s(3.42%)p28.21(96.58%)	0.000086667	-	1.996711561
386	RY*(5)H21 s(27.38%)p2.65(72.62%)	0.000048211	-	2.259741678
387	RY*(1)H22 s(93.23%)p0.07(6.77%)	0.000593094	-	0.959830376
388	RY*(2)H22 s(67.27%)p0.49(32.73%)	0.000111178	-	2.136050766
389	RY*(3)H22 s(0.31%)p99.99(99.69%)	0.000116833	-	1.968477520
390	RY*(4)H22 s(32.11%)p2.11(67.89%)	0.000066066	-	2.158711488
391	RY*(5)H22 s(7.10%)p13.08(92.90%)	0.000033422	-	2.615322247
392	RY*(1)H23 s(98.25%)p0.02(1.75%)	0.001125732	-	0.905689114
393	RY*(2)H23 s(51.62%)p0.94(48.38%)	0.000133090	-	2.072017074
394	RY*(3)H23 s(3.69%)p26.12(96.31%)	0.000091100	-	2.025461640
395	RY*(4)H23 s(5.40%)p17.51(94.60%)	0.000058565	-	2.748295375
396	RY*(5)H23 s(41.05%)p1.44(58.95%)	0.000049283	-	2.041671854
397	RY*(1)C24 s(5.38%)p16.89(90.94%)d0.68(3.68%)	0.005028291	-	0.788426085
398	RY*(2)C24 s(5.84%)p10.95(63.92%)d5.18(30.24%)	0.001536845	-	0.748190562
399	RY*(3)C24 s(15.12%)p2.41(36.41%)d3.21(48.47%)	0.000708170	-	0.900034410
400	RY*(4)C24 s(26.85%)p2.22(59.61%)d0.50(13.55%)	0.000497409	-	1.433700342
401	RY*(5)C24 s(3.62%)p12.85(46.49%)d13.79(49.89%)	0.000305962	-	1.030449611
402	RY*(6)C24 s(19.89%)p2.30(45.74%)d1.73(34.38%)	0.000223342	-	0.742171551
403	RY*(7)C24 s(0.56%)p51.36(28.51%)d99.99(70.94%)	0.000171610	-	1.138684387
404	RY*(8)C24 s(9.82%)p6.15(60.42%)d3.03(29.76%)	0.000105762	-	2.179872006
405	RY*(9)C24 s(13.92%)p4.48(62.29%)d1.71(23.79%)	0.000105598	-	0.738776592
406	RY*(10)C24 s(24.72%)p1.83(45.26%)d1.21(30.02%)	0.000062776	-	0.941937602
407	RY*(11)C24 s(10.09%)p4.20(42.39%)d4.71(47.52%)	0.000042105	-	0.870453760
408	RY*(12)C24 s(19.77%)p0.50(9.86%)d3.56(70.37%)	0.000049731	-	1.412927723
409	RY*(13)C24 s(16.94%)p2.52(42.74%)d2.38(40.32%)	0.000017307	-	1.451457668
410	RY*(14)C24 s(3.93%)p20.62(80.96%)d3.85(15.11%)	0.000011929	-	2.001125481
411	RY*(15)C24 s(14.64%)p4.34(63.50%)d1.49(21.86%)	0.000006229	-	2.404681133
412	RY*(16)C24 s(3.01%)p1.55(4.67%)d30.69(92.32%)	0.000002998	-	3.333705717
413	RY*(17)C24 s(98.53%)p0.01(1.01%)d0.00(0.46%)	0.000000271	-	23.030270088
414	RY*(18)C24 s(0.43%)p11.98(5.11%)d99.99(94.46%)	0.000003328	-	3.359367639
415	RY*(19)C24 s(2.65%)p32.24(85.33%)d4.54(12.03%)	0.000002246	-	2.965215219
416	RY*(20)C24 s(2.35%)p7.13(16.72%)d34.49(80.93%)	0.000003920	-	2.807892181
417	RY*(21)C24 s(0.56%)p5.06(2.81%)d99.99(96.64%)	0.000001410	-	3.401732558
418	RY*(22)C24 s(1.39%)p4.23(5.87%)d66.79(92.74%)	0.000001948	-	3.457838592
419	RY*(1)H25 s(98.05%)p0.02(1.95%)	0.001054522	-	0.938679500
420	RY*(2)H25 s(45.35%)p1.21(54.65%)	0.000123755	-	2.014227485
421	RY*(3)H25 s(1.87%)p52.55(98.13%)	0.000102611	-	2.045498102
422	RY*(4)H25 s(29.37%)p2.40(70.63%)	0.000060330	-	2.612561469
423	RY*(5)H25 s(25.38%)p2.94(74.62%)	0.000043158	-	2.247591128
424	RY*(1)H26 s(94.62%)p0.06(5.38%)	0.000637180	-	0.940930000
425	RY*(2)H26 s(83.39%)p0.20(16.61%)	0.000120960	-	2.150627722
426	RY*(3)H26 s(1.17%)p84.12(98.83%)	0.000123955	-	2.004695246
427	RY*(4)H26 s(15.74%)p5.35(84.26%)	0.000075499	-	2.153638515
428	RY*(5)H26 s(5.09%)p18.63(94.91%)	0.000047045	-	2.682304831
429	RY*(1)H27 s(96.16%)p0.04(3.84%)	0.001289281	-	1.067715811
430	RY*(2)H27 s(86.76%)p0.15(13.24%)	0.000210144	-	2.058926203
431	RY*(3)H27 s(13.81%)p6.24(86.19%)	0.000119373	-	2.212899720
432	RY*(4)H27 s(0.21%)p99.99(99.79%)	0.000102439	-	2.006419213
433	RY*(5)H27 s(3.08%)p31.42(96.92%)	0.000051148	-	2.676430750
434	RY*(1)H28 s(89.37%)p0.12(10.63%)	0.001065869	-	1.290704892
435	RY*(2)H28 s(35.87%)p1.79(64.13%)	0.000249388	-	1.913352516
436	RY*(3)H28 s(56.02%)p0.79(43.98%)	0.000206459	-	1.648353707
437	RY*(4)H28 s(0.50%)p99.99(99.50%)	0.000176009	-	1.970082864
438	RY*(5)H28 s(18.48%)p4.41(81.52%)	0.000137142	-	2.318715638
439	RY*(1)Br29 s(15.60%)p2.71(42.32%)d2.70(42.08%)	0.001009895	-	0.454229162
440	RY*(2)Br29 s(25.18%)p1.29(32.40%)d1.68(42.42%)	0.000345899	-	0.399431861
441	RY*(3)Br29 s(33.01%)p0.42(13.89%)d1.61(53.10%)	0.000215227	-	0.490010596
442	RY*(4)Br29 s(0.06%)p99.99(18.97%)d99.99(80.97%)	0.000178602	-	0.516816630
443	RY*(5)Br29 s(3.72%)p17.51(65.16%)d8.36(31.12%)	0.000087589	-	0.355345940
444	RY*(6)Br29 s(12.02%)p2.68(32.24%)d4.64(55.74%)	0.000075956	-	0.488345439
445	RY*(7)Br29 s(9.46%)p6.22(58.84%)d3.35(31.71%)	0.000055642	-	0.575124429
446	RY*(8)Br29 s(2.69%)p7.60(20.40%)d28.64(76.92%)	0.000033282	-	0.525039960
447	RY*(9)Br29 s(3.50%)p14.06(49.17%)d13.54(47.33%)	0.000030122	-	0.975025810
448	RY*(10)Br29 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000001	-	285.193032906
449	RY*(11)Br29 s(2.81%)p33.46(94.16%)d1.07(3.02%)	0.000008811	-	0.543580944
450	RY*(12)Br29 s(99.74%)p0.00(0.22%)d0.00(0.04%)	0.000000466	-	14.457310802
451	RY*(13)Br29 s(0.06%)p99.99(99.33%)d10.40(0.61%)	0.000000776	-	3.360932926
452	RY*(14)Br29 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000000045	-	10.926721316
453	RY*(15)Br29 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	285.194551937
454	RY*(16)Br29 s(0.69%)p99.99(90.37%)d12.92(8.94%)	0.000007980	-	0.546175123
455	RY*(17)Br29 s(99.99%)p0.00(0.01%)d0.00(0.00%)	0.000000007	-	112.634043032
456	RY*(18)Br29 s(0.28%)p99.99(99.14%)d2.03(0.58%)	0.000000767	-	3.292247658
457	RY*(19)Br29 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000000033	-	10.934987847
458	RY*(20)Br29 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	285.195648010
459	RY*(21)Br29 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	-	947.430707848
460	RY*(22)Br29 s(0.88%)p1.48(1.30%)d99.99(97.82%)	0.000001474	-	2.261582616
461	RY*(23)Br29 s(0.01%)p1.00(0.04%)d99.99(99.96%)	0.000000056	-	5.939889855
462	RY*(24)Br29 s(70.87%)p0.39(27.88%)d0.02(1.25%)	0.000002140	-	1.009955472
463	RY*(25)Br29 s(0.29%)p0.82(0.24%)d99.99(99.48%)	0.000001275	-	2.266152523
464	RY*(26)Br29 s(0.01%)p1.00(0.05%)d99.99(99.94%)	0.000000019	-	5.930875988
465	RY*(27)Br29 s(17.69%)p3.06(54.08%)d1.60(28.23%)	0.000005240	-	0.356113368
466	RY*(28)Br29 s(0.01%)p32.17(0.45%)d99.99(99.54%)	0.000000290	-	2.133048492
467	RY*(29)Br29 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000000011	-	5.944341140
468	RY*(30)Br29 s(0.61%)p99.99(98.38%)d1.65(1.01%)	0.000001289	-	3.641741361
469	RY*(31)Br29 s(0.42%)p1.32(0.56%)d99.99(99.02%)	0.000000554	-	2.283599463
470	RY*(32)Br29 s(0.01%)p1.00(0.03%)d99.99(99.96%)	0.000000038	-	5.940855656
471	RY*(33)Br29 s(0.02%)p99.99(99.94%)d2.55(0.04%)	0.000000078	-	10.937837693
472	RY*(34)Br29 s(0.37%)p1.26(0.47%)d99.99(99.16%)	0.000000870	-	2.160773372
473	RY*(35)Br29 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000022	-	5.947393752

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	474, 475	1.982290045	-	-0.603906899
2	BD(1)C1-H16	476, 477	1.979765606	-	-0.480535530
3	BD(1)C1-H17	478, 479	1.979540366	-	-0.482510138
4	BD(1)C1-H18	480, 481	1.989351660	-	-0.484823387
5	BD(1)C2-C3	482, 483	1.973868564	-	-0.673481185
6	BD(2)C2-C3	484, 485	1.716272666	-	-0.231029631
7	BD(1)C2-C7	486, 487	1.970883942	-	-0.641767498
8	BD(1)C3-C4	488, 489	1.976403811	-	-0.671945583
9	BD(1)C3-H15	490, 491	1.979075747	-	-0.493375098
10	BD(1)C4-C5	492, 493	1.976356508	-	-0.670489428
11	BD(1)C4-H14	494, 495	1.980029504	-	-0.494949825
12	BD(1)C5-C6	496, 497	1.974061248	-	-0.674610502
13	BD(2)C5-C6	498, 499	1.722878557	-	-0.231253373
14	BD(1)C5-H13	500, 501	1.979198403	-	-0.493481146
15	BD(1)C6-C7	502, 503	1.971338634	-	-0.640793607
16	BD(1)C6-C9	504, 505	1.982186632	-	-0.603910783
17	BD(1)C7-O8	506, 507	1.991567903	-	-0.908112446
18	BD(2)C7-O8	508, 509	1.889986614	-	-0.305844603
19	BD(1)C9-H10	510, 511	1.978367405	-	-0.481782803
20	BD(1)C9-H11	512, 513	1.980039931	-	-0.480748865
21	BD(1)C9-H12	514, 515	1.989437949	-	-0.485128348
22	BD(1)C19-C20	516, 517	1.991372597	-	-0.675123234
23	BD(1)C19-C24	518, 519	1.991233657	-	-0.677932874
24	BD(1)C19-H28	520, 521	1.977526546	-	-0.540873777
25	BD(1)C19-Br29	522, 523	1.975298279	-	-0.317030621
26	BD(1)C20-H21	524, 525	1.946748386	-	-0.492095818
27	BD(1)C20-H22	526, 527	1.982963765	-	-0.499016472
28	BD(1)C20-H23	528, 529	1.976456757	-	-0.499554415
29	BD(1)C24-H25	530, 531	1.976935722	-	-0.500445267
30	BD(1)C24-H26	532, 533	1.981088107	-	-0.499756179
31	BD(1)C24-H27	534, 535	1.943002281	-	-0.495772655
32	CR(1)C1	536	1.999303453	-	-10.006825549
33	CR(1)C2	537	1.998971305	-	-10.008994039
34	CR(1)C3	538	1.999056052	-	-10.002019484
35	CR(1)C4	539	1.999154399	-	-10.000739409
36	CR(1)C5	540	1.999058986	-	-10.002048599
37	CR(1)C6	541	1.998966476	-	-10.008118948
38	CR(1)C7	542	1.998779939	-	-10.054476937
39	CR(1)O8	543	1.999789885	-	-18.820994048
40	CR(1)C9	544	1.999305317	-	-10.006865562
41	CR(1)C19	545	1.999359857	-	-10.118179324
42	CR(1)C20	546	1.999161457	-	-10.018206966
43	CR(1)C24	547	1.999154968	-	-10.020471554
44	CR(1)Br29	548	1.999999999	-	-480.680780845
45	CR(2)Br29	549	1.999999973	-	-61.771168526
46	CR(3)Br29	550	1.999985523	-	-11.141502254
47	CR(4)Br29	551	1.999996386	-	-46.882106286
48	CR(5)Br29	552	1.999989283	-	-15.772514666
49	CR(6)Br29	553	1.999999457	-	-46.880717665
50	CR(7)Br29	554	1.999998501	-	-15.770518726
51	CR(8)Br29	555	1.999999572	-	-46.880579224
52	CR(9)Br29	556	1.999998742	-	-15.770320290
53	CR(10)Br29	557	1.999962030	-	-2.551988764
54	CR(11)Br29	558	1.999976328	-	-2.551777841
55	CR(12)Br29	559	1.999984923	-	-2.549540001
56	CR(13)Br29	560	1.999956906	-	-2.551985303
57	CR(14)Br29	561	1.999972250	-	-2.550201758
58	LP(1)C4	562	1.085237815	-	-0.095591954
59	LP(1)O8	563	1.963726927	-	-0.650840911
60	LP(2)O8	564	1.922983313	-	-0.227157902
61	LP(1)Br29	565	1.999067076	-	-0.809480120
62	LP(2)Br29	566	1.997242287	-	-0.260558372
63	LP(3)Br29	567	1.995810421	-	-0.251730486
64	RY*(1)C1	568	0.004432182	-	0.769607114
65	RY*(2)C1	569	0.001094426	-	1.060277767
66	RY*(3)C1	570	0.000963924	-	0.938641777
67	RY*(4)C1	571	0.000405669	-	1.634549935
68	RY*(5)C1	572	0.000240317	-	1.151913414
69	RY*(6)C1	573	0.000199163	-	1.109835613
70	RY*(7)C1	574	0.000148060	-	1.553125693
71	RY*(8)C1	575	0.000125765	-	1.273689022
72	RY*(9)C1	576	0.000069198	-	1.226565241
73	RY*(10)C1	577	0.000042563	-	1.344754318
74	RY*(11)C1	578	0.000029093	-	1.536314587
75	RY*(12)C1	579	0.000021950	-	1.577385642
76	RY*(13)C1	580	0.000005383	-	2.177322683
77	RY*(14)C1	581	0.000006695	-	2.001857518
78	RY*(15)C1	582	0.000000914	-	22.420729816
79	RY*(16)C1	583	0.000000787	-	3.522053042
80	RY*(17)C1	584	0.000004519	-	2.049194846
81	RY*(18)C1	585	0.000004610	-	2.817053030
82	RY*(19)C1	586	0.000007990	-	1.809175839
83	RY*(20)C1	587	0.000003408	-	3.086743649
84	RY*(21)C1	588	0.000001267	-	3.087927508
85	RY*(22)C1	589	0.000001375	-	3.508085879
86	RY*(1)C2	590	0.005700931	-	1.398178238
87	RY*(2)C2	591	0.003554902	-	1.183000143
88	RY*(3)C2	592	0.002988803	-	0.660917593
89	RY*(4)C2	593	0.000901533	-	2.087337857
90	RY*(5)C2	594	0.000697665	-	1.172013388
91	RY*(6)C2	595	0.000498131	-	2.877466209
92	RY*(7)C2	596	0.000425334	-	2.662259614
93	RY*(8)C2	597	0.000340831	-	1.759377533
94	RY*(9)C2	598	0.000256082	-	2.208091977
95	RY*(10)C2	599	0.000165044	-	1.476902663
96	RY*(11)C2	600	0.000106800	-	2.563870525
97	RY*(12)C2	601	0.000107124	-	1.899313377
98	RY*(13)C2	602	0.000075850	-	4.157883514
99	RY*(14)C2	603	0.000056593	-	2.427987941
100	RY*(15)C2	604	0.000041764	-	2.604503100
101	RY*(16)C2	605	0.000025905	-	2.772967934
102	RY*(17)C2	606	0.000005215	-	1.387254966
103	RY*(18)C2	607	0.000003923	-	19.631603475
104	RY*(19)C2	608	0.000001404	-	2.916905937
105	RY*(20)C2	609	0.000005063	-	2.851648657
106	RY*(21)C2	610	0.000005962	-	2.479450589
107	RY*(22)C2	611	0.000004453	-	2.703862286
108	RY*(1)C3	612	0.006305961	-	1.372480176
109	RY*(2)C3	613	0.002415856	-	1.078032306
110	RY*(3)C3	614	0.000976569	-	0.460316970
111	RY*(4)C3	615	0.000712281	-	2.327828675
112	RY*(5)C3	616	0.000677524	-	1.758769580
113	RY*(6)C3	617	0.000589475	-	2.088306822
114	RY*(7)C3	618	0.000319185	-	2.061933690
115	RY*(8)C3	619	0.000173356	-	2.226667519
116	RY*(9)C3	620	0.000146463	-	1.816752528
117	RY*(10)C3	621	0.000093882	-	1.279161887
118	RY*(11)C3	622	0.000077684	-	1.874530846
119	RY*(12)C3	623	0.000048303	-	1.664108755
120	RY*(13)C3	624	0.000018655	-	2.934097652
121	RY*(14)C3	625	0.000027708	-	3.393069752
122	RY*(15)C3	626	0.000005126	-	3.127738130
123	RY*(16)C3	627	0.000003243	-	3.047030388
124	RY*(17)C3	628	0.000003389	-	2.231184126
125	RY*(18)C3	629	0.000005554	-	2.996066258
126	RY*(19)C3	630	0.000007789	-	1.216729151
127	RY*(20)C3	631	0.000003094	-	2.777715313
128	RY*(21)C3	632	0.000005750	-	18.053770145
129	RY*(22)C3	633	0.000007070	-	3.429596736
130	RY*(1)C4	634	0.006679604	-	1.249611143
131	RY*(2)C4	635	0.002403161	-	1.254611805
132	RY*(3)C4	636	0.002042922	-	0.439296207
133	RY*(4)C4	637	0.000517725	-	1.453637440
134	RY*(5)C4	638	0.000459956	-	2.200276221
135	RY*(6)C4	639	0.000337026	-	3.273528047
136	RY*(7)C4	640	0.000179463	-	1.884251937
137	RY*(8)C4	641	0.000101707	-	1.752860137
138	RY*(9)C4	642	0.000078364	-	2.419866569
139	RY*(10)C4	643	0.000056962	-	2.006879703
140	RY*(11)C4	644	0.000063960	-	1.938722316
141	RY*(12)C4	645	0.000027305	-	1.500397532
142	RY*(13)C4	646	0.000026360	-	3.173589017
143	RY*(14)C4	647	0.000032637	-	3.203828053
144	RY*(15)C4	648	0.000001136	-	19.672755307
145	RY*(16)C4	649	0.000000374	-	3.267070703
146	RY*(17)C4	650	0.000005106	-	0.741646114
147	RY*(18)C4	651	0.000001727	-	2.786044657
148	RY*(19)C4	652	0.000000442	-	1.316716661
149	RY*(20)C4	653	0.000006961	-	2.500550643
150	RY*(21)C4	654	0.000003095	-	1.557551682
151	RY*(22)C4	655	0.000001053	-	2.844153121
152	RY*(1)C5	656	0.006244072	-	1.373773656
153	RY*(2)C5	657	0.002378810	-	1.081926440
154	RY*(3)C5	658	0.000964803	-	0.474605913
155	RY*(4)C5	659	0.000715423	-	2.378044495
156	RY*(5)C5	660	0.000677932	-	1.827054970
157	RY*(6)C5	661	0.000594102	-	1.934575554
158	RY*(7)C5	662	0.000305888	-	2.163079914
159	RY*(8)C5	663	0.000159853	-	1.847614900
160	RY*(9)C5	664	0.000158100	-	2.111107040
161	RY*(10)C5	665	0.000086189	-	2.396206910
162	RY*(11)C5	666	0.000092359	-	1.266808576
163	RY*(12)C5	667	0.000044188	-	0.997724255
164	RY*(13)C5	668	0.000029012	-	3.666258703
165	RY*(14)C5	669	0.000004269	-	3.104354169
166	RY*(15)C5	670	0.000005581	-	19.104131086
167	RY*(16)C5	671	0.000009287	-	1.918309485
168	RY*(17)C5	672	0.000009061	-	0.851782396
169	RY*(18)C5	673	0.000004239	-	3.250543481
170	RY*(19)C5	674	0.000005535	-	2.432849784
171	RY*(20)C5	675	0.000002417	-	2.863633668
172	RY*(21)C5	676	0.000009682	-	3.216398046
173	RY*(22)C5	677	0.000007922	-	2.916078398
174	RY*(1)C6	678	0.005726459	-	1.407268502
175	RY*(2)C6	679	0.003562874	-	1.193761987
176	RY*(3)C6	680	0.002657526	-	0.653566287
177	RY*(4)C6	681	0.000871911	-	2.087413580
178	RY*(5)C6	682	0.000703643	-	1.207374999
179	RY*(6)C6	683	0.000496008	-	2.975437655
180	RY*(7)C6	684	0.000414544	-	2.809782666
181	RY*(8)C6	685	0.000315989	-	1.829274866
182	RY*(9)C6	686	0.000261151	-	2.151464058
183	RY*(10)C6	687	0.000132997	-	1.554127404
184	RY*(11)C6	688	0.000103785	-	2.096183113
185	RY*(12)C6	689	0.000099749	-	2.281488490
186	RY*(13)C6	690	0.000070112	-	4.635737764
187	RY*(14)C6	691	0.000055153	-	1.417493757
188	RY*(15)C6	692	0.000047345	-	2.691262676
189	RY*(16)C6	693	0.000029294	-	3.010586556
190	RY*(17)C6	694	0.000003309	-	2.695516504
191	RY*(18)C6	695	0.000007315	-	2.096236565
192	RY*(19)C6	696	0.000007062	-	2.485056332
193	RY*(20)C6	697	0.000005563	-	1.285941954
194	RY*(21)C6	698	0.000003816	-	19.722397836
195	RY*(22)C6	699	0.000003012	-	3.466564209
196	RY*(1)C7	700	0.014100186	-	1.179862459
197	RY*(2)C7	701	0.006089752	-	1.513018082
198	RY*(3)C7	702	0.003923601	-	1.506220161
199	RY*(4)C7	703	0.001747931	-	2.216408250
200	RY*(5)C7	704	0.001553134	-	1.950905309
201	RY*(6)C7	705	0.001286237	-	2.213424922
202	RY*(7)C7	706	0.000837324	-	0.906842874
203	RY*(8)C7	707	0.000357824	-	2.324281689
204	RY*(9)C7	708	0.000325352	-	2.397342469
205	RY*(10)C7	709	0.000271617	-	2.901523962
206	RY*(11)C7	710	0.000205892	-	1.998749307
207	RY*(12)C7	711	0.000174629	-	2.200823214
208	RY*(13)C7	712	0.000138407	-	1.839076856
209	RY*(14)C7	713	0.000078257	-	1.451412460
210	RY*(15)C7	714	0.000068025	-	2.806669652
211	RY*(16)C7	715	0.000069914	-	1.849758023
212	RY*(17)C7	716	0.000019777	-	2.971686927
213	RY*(18)C7	717	0.000015152	-	2.422345923
214	RY*(19)C7	718	0.000006139	-	19.641149705
215	RY*(20)C7	719	0.000007473	-	2.894394740
216	RY*(21)C7	720	0.000000842	-	3.654524884
217	RY*(22)C7	721	0.000008985	-	2.652001422
218	RY*(1)O8	722	0.003839306	-	0.524020808
219	RY*(2)O8	723	0.003513681	-	0.834448179
220	RY*(3)O8	724	0.001222951	-	0.974262367
221	RY*(4)O8	725	0.000416912	-	2.063191856
222	RY*(5)O8	726	0.000136028	-	1.672802615
223	RY*(6)O8	727	0.000107880	-	2.392159566
224	RY*(7)O8	728	0.000095140	-	2.834985998
225	RY*(8)O8	729	0.000077715	-	1.822828448
226	RY*(9)O8	730	0.000050225	-	1.913062621
227	RY*(10)O8	731	0.000057331	-	2.347583648
228	RY*(11)O8	732	0.000020686	-	4.497135302
229	RY*(12)O8	733	0.000019539	-	2.993268176
230	RY*(13)O8	734	0.000022161	-	3.727788849
231	RY*(14)O8	735	0.000024726	-	2.951974503
232	RY*(15)O8	736	0.000007722	-	5.000047268
233	RY*(16)O8	737	0.000002801	-	4.764456968
234	RY*(17)O8	738	0.000000812	-	4.796152162
235	RY*(18)O8	739	0.000000606	-	6.478611440
236	RY*(19)O8	740	0.000000062	-	49.249697706
237	RY*(20)O8	741	0.000002153	-	6.391376668
238	RY*(21)O8	742	0.000002173	-	6.406390779
239	RY*(22)O8	743	0.000002070	-	5.741441173
240	RY*(1)C9	744	0.004396688	-	0.755489003
241	RY*(2)C9	745	0.001011567	-	0.986924023
242	RY*(3)C9	746	0.000947601	-	1.070754877
243	RY*(4)C9	747	0.000407028	-	1.578394398
244	RY*(5)C9	748	0.000263742	-	1.189662852
245	RY*(6)C9	749	0.000172175	-	0.908064851
246	RY*(7)C9	750	0.000155889	-	1.792135757
247	RY*(8)C9	751	0.000104194	-	1.375788656
248	RY*(9)C9	752	0.000076810	-	1.273372477
249	RY*(10)C9	753	0.000028142	-	1.651712599
250	RY*(11)C9	754	0.000031703	-	0.888864778
251	RY*(12)C9	755	0.000030110	-	1.736901225
252	RY*(13)C9	756	0.000011476	-	1.162017190
253	RY*(14)C9	757	0.000001586	-	3.302773647
254	RY*(15)C9	758	0.000006127	-	2.256979853
255	RY*(16)C9	759	0.000001049	-	3.375943050
256	RY*(17)C9	760	0.000005989	-	1.936073376
257	RY*(18)C9	761	0.000001027	-	3.208922007
258	RY*(19)C9	762	0.000000818	-	22.053197248
259	RY*(20)C9	763	0.000003058	-	2.779311181
260	RY*(21)C9	764	0.000003612	-	3.177924847
261	RY*(22)C9	765	0.000002672	-	3.162744283
262	RY*(1)H10	766	0.001095711	-	0.763932599
263	RY*(2)H10	767	0.000169165	-	2.126496085
264	RY*(3)H10	768	0.000122599	-	2.067143016
265	RY*(4)H10	769	0.000090982	-	2.079078358
266	RY*(5)H10	770	0.000043417	-	2.908673859
267	RY*(1)H11	771	0.001174749	-	0.766971488
268	RY*(2)H11	772	0.000170847	-	2.189019357
269	RY*(3)H11	773	0.000133886	-	2.072384517
270	RY*(4)H11	774	0.000083823	-	2.047769825
271	RY*(5)H11	775	0.000045732	-	2.833213808
272	RY*(1)H12	776	0.000856598	-	0.926125881
273	RY*(2)H12	777	0.000103606	-	2.210078581
274	RY*(3)H12	778	0.000081792	-	2.150454709
275	RY*(4)H12	779	0.000082991	-	2.129137621
276	RY*(5)H12	780	0.000028029	-	2.446411971
277	RY*(1)H13	781	0.000909048	-	1.336923493
278	RY*(2)H13	782	0.000188399	-	1.956174910
279	RY*(3)H13	783	0.000159585	-	2.048975048
280	RY*(4)H13	784	0.000041194	-	2.667392180
281	RY*(5)H13	785	0.000047599	-	2.618388367
282	RY*(1)H14	786	0.000808823	-	1.127301089
283	RY*(2)H14	787	0.000229259	-	1.940942400
284	RY*(3)H14	788	0.000169504	-	2.133098468
285	RY*(4)H14	789	0.000048057	-	2.585345870
286	RY*(5)H14	790	0.000040552	-	2.728716021
287	RY*(1)H15	791	0.000912136	-	1.331151356
288	RY*(2)H15	792	0.000190442	-	1.955950721
289	RY*(3)H15	793	0.000156716	-	2.055152084
290	RY*(4)H15	794	0.000040278	-	2.662150689
291	RY*(5)H15	795	0.000048714	-	2.619075207
292	RY*(1)H16	796	0.001309953	-	0.754514574
293	RY*(2)H16	797	0.000175655	-	2.198493131
294	RY*(3)H16	798	0.000134830	-	2.073967237
295	RY*(4)H16	799	0.000080682	-	2.066457038
296	RY*(5)H16	800	0.000046868	-	2.811888663
297	RY*(1)H17	801	0.001057667	-	0.708231046
298	RY*(2)H17	802	0.000182801	-	2.190215051
299	RY*(3)H17	803	0.000124453	-	2.077677356
300	RY*(4)H17	804	0.000097598	-	2.058032067
301	RY*(5)H17	805	0.000042632	-	2.928170633
302	RY*(1)H18	806	0.000875905	-	0.925629177
303	RY*(2)H18	807	0.000104792	-	2.183039950
304	RY*(3)H18	808	0.000084915	-	2.339875666
305	RY*(4)H18	809	0.000082443	-	1.976500035
306	RY*(5)H18	810	0.000029013	-	2.447268250
307	RY*(1)C19	811	0.005864378	-	0.768898028
308	RY*(2)C19	812	0.004804637	-	0.484945723
309	RY*(3)C19	813	0.002850081	-	0.983628623
310	RY*(4)C19	814	0.001471785	-	0.937121405
311	RY*(5)C19	815	0.000865749	-	1.643367862
312	RY*(6)C19	816	0.000530449	-	1.380336851
313	RY*(7)C19	817	0.000296720	-	1.777888618
314	RY*(8)C19	818	0.000244131	-	1.185142443
315	RY*(9)C19	819	0.000228739	-	2.766727360
316	RY*(10)C19	820	0.000180393	-	1.294050207
317	RY*(11)C19	821	0.000142802	-	2.091767408
318	RY*(12)C19	822	0.000088673	-	1.485000892
319	RY*(13)C19	823	0.000043424	-	2.144913799
320	RY*(14)C19	824	0.000047041	-	1.980462933
321	RY*(15)C19	825	0.000001199	-	23.010552811
322	RY*(16)C19	826	0.000004569	-	2.835560439
323	RY*(17)C19	827	0.000010953	-	1.966616463
324	RY*(18)C19	828	0.000007183	-	3.027813604
325	RY*(19)C19	829	0.000003660	-	2.875712444
326	RY*(20)C19	830	0.000009175	-	3.188684076
327	RY*(21)C19	831	0.000010002	-	1.768606515
328	RY*(22)C19	832	0.000007774	-	3.192788013
329	RY*(1)C20	833	0.004769278	-	0.783757162
330	RY*(2)C20	834	0.001640659	-	0.626814172
331	RY*(3)C20	835	0.000551406	-	1.344624505
332	RY*(4)C20	836	0.000461899	-	1.042792788
333	RY*(5)C20	837	0.000322327	-	0.800274374
334	RY*(6)C20	838	0.000230463	-	1.084085495
335	RY*(7)C20	839	0.000189354	-	1.219977484
336	RY*(8)C20	840	0.000129534	-	1.364223566
337	RY*(9)C20	841	0.000102999	-	1.378370041
338	RY*(10)C20	842	0.000056992	-	0.697817773
339	RY*(11)C20	843	0.000024630	-	1.239411954
340	RY*(12)C20	844	0.000019875	-	1.263439047
341	RY*(13)C20	845	0.000000311	-	23.088563464
342	RY*(14)C20	846	0.000003437	-	3.071784440
343	RY*(15)C20	847	0.000006840	-	1.361387683
344	RY*(16)C20	848	0.000001161	-	3.444320707
345	RY*(17)C20	849	0.000003417	-	3.005760387
346	RY*(18)C20	850	0.000003743	-	3.049519605
347	RY*(19)C20	851	0.000007793	-	1.244708511
348	RY*(20)C20	852	0.000001388	-	3.404016167
349	RY*(21)C20	853	0.000003525	-	3.034401486
350	RY*(22)C20	854	0.000002256	-	3.187778948
351	RY*(1)H21	855	0.001282439	-	1.158975627
352	RY*(2)H21	856	0.000160193	-	2.082332985
353	RY*(3)H21	857	0.000094619	-	2.256437745
354	RY*(4)H21	858	0.000086667	-	1.996711561
355	RY*(5)H21	859	0.000048211	-	2.259741678
356	RY*(1)H22	860	0.000593094	-	0.959830376
357	RY*(2)H22	861	0.000111178	-	2.136050766
358	RY*(3)H22	862	0.000116833	-	1.968477520
359	RY*(4)H22	863	0.000066066	-	2.158711488
360	RY*(5)H22	864	0.000033422	-	2.615322247
361	RY*(1)H23	865	0.001125732	-	0.905689114
362	RY*(2)H23	866	0.000133090	-	2.072017074
363	RY*(3)H23	867	0.000091100	-	2.025461640
364	RY*(4)H23	868	0.000058565	-	2.748295375
365	RY*(5)H23	869	0.000049283	-	2.041671854
366	RY*(1)C24	870	0.005028291	-	0.788426085
367	RY*(2)C24	871	0.001536845	-	0.748190562
368	RY*(3)C24	872	0.000708170	-	0.900034410
369	RY*(4)C24	873	0.000497409	-	1.433700342
370	RY*(5)C24	874	0.000305962	-	1.030449611
371	RY*(6)C24	875	0.000223342	-	0.742171551
372	RY*(7)C24	876	0.000171610	-	1.138684387
373	RY*(8)C24	877	0.000105762	-	2.179872006
374	RY*(9)C24	878	0.000105598	-	0.738776592
375	RY*(10)C24	879	0.000062776	-	0.941937602
376	RY*(11)C24	880	0.000042105	-	0.870453760
377	RY*(12)C24	881	0.000049731	-	1.412927723
378	RY*(13)C24	882	0.000017307	-	1.451457668
379	RY*(14)C24	883	0.000011929	-	2.001125481
380	RY*(15)C24	884	0.000006229	-	2.404681133
381	RY*(16)C24	885	0.000002998	-	3.333705717
382	RY*(17)C24	886	0.000000271	-	23.030270088
383	RY*(18)C24	887	0.000003328	-	3.359367639
384	RY*(19)C24	888	0.000002246	-	2.965215219
385	RY*(20)C24	889	0.000003920	-	2.807892181
386	RY*(21)C24	890	0.000001410	-	3.401732558
387	RY*(22)C24	891	0.000001948	-	3.457838592
388	RY*(1)H25	892	0.001054522	-	0.938679500
389	RY*(2)H25	893	0.000123755	-	2.014227485
390	RY*(3)H25	894	0.000102611	-	2.045498102
391	RY*(4)H25	895	0.000060330	-	2.612561469
392	RY*(5)H25	896	0.000043158	-	2.247591128
393	RY*(1)H26	897	0.000637180	-	0.940930000
394	RY*(2)H26	898	0.000120960	-	2.150627722
395	RY*(3)H26	899	0.000123955	-	2.004695246
396	RY*(4)H26	900	0.000075499	-	2.153638515
397	RY*(5)H26	901	0.000047045	-	2.682304831
398	RY*(1)H27	902	0.001289281	-	1.067715811
399	RY*(2)H27	903	0.000210144	-	2.058926203
400	RY*(3)H27	904	0.000119373	-	2.212899720
401	RY*(4)H27	905	0.000102439	-	2.006419213
402	RY*(5)H27	906	0.000051148	-	2.676430750
403	RY*(1)H28	907	0.001065869	-	1.290704892
404	RY*(2)H28	908	0.000249388	-	1.913352516
405	RY*(3)H28	909	0.000206459	-	1.648353707
406	RY*(4)H28	910	0.000176009	-	1.970082864
407	RY*(5)H28	911	0.000137142	-	2.318715638
408	RY*(1)Br29	912	0.001009895	-	0.454229162
409	RY*(2)Br29	913	0.000345899	-	0.399431861
410	RY*(3)Br29	914	0.000215227	-	0.490010596
411	RY*(4)Br29	915	0.000178602	-	0.516816630
412	RY*(5)Br29	916	0.000087589	-	0.355345940
413	RY*(6)Br29	917	0.000075956	-	0.488345439
414	RY*(7)Br29	918	0.000055642	-	0.575124429
415	RY*(8)Br29	919	0.000033282	-	0.525039960
416	RY*(9)Br29	920	0.000030122	-	0.975025810
417	RY*(10)Br29	921	0.000000001	-	285.193032906
418	RY*(11)Br29	922	0.000008811	-	0.543580944
419	RY*(12)Br29	923	0.000000466	-	14.457310802
420	RY*(13)Br29	924	0.000000776	-	3.360932926
421	RY*(14)Br29	925	0.000000045	-	10.926721316
422	RY*(15)Br29	926	0.000000000	-	285.194551937
423	RY*(16)Br29	927	0.000007980	-	0.546175123
424	RY*(17)Br29	928	0.000000007	-	112.634043032
425	RY*(18)Br29	929	0.000000767	-	3.292247658
426	RY*(19)Br29	930	0.000000033	-	10.934987847
427	RY*(20)Br29	931	0.000000000	-	285.195648010
428	RY*(21)Br29	932	0.000000000	-	947.430707848
429	RY*(22)Br29	933	0.000001474	-	2.261582616
430	RY*(23)Br29	934	0.000000056	-	5.939889855
431	RY*(24)Br29	935	0.000002140	-	1.009955472
432	RY*(25)Br29	936	0.000001275	-	2.266152523
433	RY*(26)Br29	937	0.000000019	-	5.930875988
434	RY*(27)Br29	938	0.000005240	-	0.356113368
435	RY*(28)Br29	939	0.000000290	-	2.133048492
436	RY*(29)Br29	940	0.000000011	-	5.944341140
437	RY*(30)Br29	941	0.000001289	-	3.641741361
438	RY*(31)Br29	942	0.000000554	-	2.283599463
439	RY*(32)Br29	943	0.000000038	-	5.940855656
440	RY*(33)Br29	944	0.000000078	-	10.937837693
441	RY*(34)Br29	945	0.000000870	-	2.160773372
442	RY*(35)Br29	946	0.000000022	-	5.947393752
443	BD*(1)C1-C2		0.016317963	-	0.438389658
444	BD*(1)C1-H16		0.012516564	-	0.409391122
445	BD*(1)C1-H17		0.011821345	-	0.413211769
446	BD*(1)C1-H18		0.005939771	-	0.415562309
447	BD*(1)C2-C3		0.021627085	-	0.607883877
448	BD*(2)C2-C3		0.373482573	-	0.054516684
449	BD*(1)C2-C7		0.050535272	-	0.559401033
450	BD*(1)C3-C4		0.016048407	-	0.594496196
451	BD*(1)C3-H15		0.015996551	-	0.452013007
452	BD*(1)C4-C5		0.016085234	-	0.591625246
453	BD*(1)C4-H14		0.013720048	-	0.453539349
454	BD*(1)C5-C6		0.021402372	-	0.611759020
455	BD*(2)C5-C6		0.359821071	-	0.056110724
456	BD*(1)C5-H13		0.015953158	-	0.452379012
457	BD*(1)C6-C7		0.050681241	-	0.559855274
458	BD*(1)C6-C9		0.016305072	-	0.440132658
459	BD*(1)C7-O8		0.021942058	-	0.507887056
460	BD*(2)C7-O8		0.642652459	-	0.020345053
461	BD*(1)C9-H10		0.012155613	-	0.410859984
462	BD*(1)C9-H11		0.011982575	-	0.410151801
463	BD*(1)C9-H12		0.005847526	-	0.415466428
464	BD*(1)C19-C20		0.010553997	-	0.417538936
465	BD*(1)C19-C24		0.010680339	-	0.419804060
466	BD*(1)C19-H28		0.019444878	-	0.492874407
467	BD*(1)C19-Br29		0.339841928	-	-0.076938723
468	BD*(1)C20-H21		0.014105682	-	0.402776926
469	BD*(1)C20-H22		0.006298191	-	0.402485310
470	BD*(1)C20-H23		0.009146875	-	0.396134234
471	BD*(1)C24-H25		0.009353269	-	0.394074184
472	BD*(1)C24-H26		0.006709109	-	0.401155520
473	BD*(1)C24-H27		0.015513448	-	0.400491852

Quote

THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669