WebMO Job Summary

409784: C10H11Br Wittig prod Z isomer conf 2, 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 C10H11Br
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2961.93190867 Hartree
Dipole Moment 2.0209 Debye
Server class (411353)
CPU time 926.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.3389405 0.04466224764
b 0.4130761 0.01377873555
c 0.3541589 0.01181346930

Partial Charges

Atom Symbol Charge
1 C -0.514704  
2 C -0.166021  
3 C 1.349428  
4 C -0.929877  
5 C 0.714824  
6 C -0.434440  
7 C -0.098184  
8 C -0.554464  
9 H 0.089213  
10 H 0.090986  
11 H 0.114116  
12 Br -0.067828  
13 H 0.123585  
14 C 0.024437  
15 C -0.581286  
16 H 0.125531  
17 H 0.131295  
18 H 0.137416  
19 H 0.074484  
20 H 0.114063  
21 H 0.123892  
22 H 0.133534  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -482.81796
2 - 2 - -62.47218
3 - 2 - -56.29201
4 - 2 - -56.28813
5 - 2 - -56.28804
6 - 2 - -10.23562
7 - 2 - -10.19697
8 - 2 - -10.18952
9 - 2 - -10.18893
10 - 2 - -10.18864
11 - 2 - -10.1851
12 - 2 - -10.18459
13 - 2 - -10.17398
14 - 2 - -10.17059
15 - 2 - -10.16688
16 - 2 - -8.69061
17 - 2 - -6.52161
18 - 2 - -6.50919
19 - 2 - -6.50893
20 - 2 - -2.632
21 - 2 - -2.62835
22 - 2 - -2.62822
23 - 2 - -2.61829
24 - 2 - -2.61827
25 - 2 - -0.88707
26 - 2 - -0.83045
27 - 2 - -0.80282
28 - 2 - -0.76026
29 - 2 - -0.74146
30 - 2 - -0.72776
31 - 2 - -0.6577
32 - 2 - -0.62823
33 - 2 - -0.60962
34 - 2 - -0.54668
35 - 2 - -0.51293
36 - 2 - -0.48455
37 - 2 - -0.46364
38 - 2 - -0.45575
39 - 2 - -0.44631
40 - 2 - -0.42738
41 - 2 - -0.4203
42 - 2 - -0.41091
43 - 2 - -0.40122
44 - 2 - -0.39129
45 - 2 - -0.38084
46 - 2 - -0.37063
47 - 2 - -0.36054
48 - 2 - -0.3418
49 - 2 - -0.31883
50 - 2 - -0.29355
51 - 2 - -0.27559
52 - 2 - -0.25524
53 - 2 - -0.24157
54 - 0 - -0.03517
55 - 0 - -0.02902
56 - 0 - -0.01781
57 - 0 - -0.00213
58 - 0 - 0.0105
59 - 0 - 0.01123
60 - 0 - 0.01624
61 - 0 - 0.02446
62 - 0 - 0.03017
63 - 0 - 0.03912
64 - 0 - 0.04194
65 - 0 - 0.0479
66 - 0 - 0.05295
67 - 0 - 0.06056
68 - 0 - 0.06306
69 - 0 - 0.07109
70 - 0 - 0.07232
71 - 0 - 0.07699
72 - 0 - 0.08671
73 - 0 - 0.09029
74 - 0 - 0.09686
75 - 0 - 0.10051
76 - 0 - 0.10466
77 - 0 - 0.10711
78 - 0 - 0.11905
79 - 0 - 0.12155
80 - 0 - 0.12958
81 - 0 - 0.133
82 - 0 - 0.1353
83 - 0 - 0.14134
84 - 0 - 0.14543
85 - 0 - 0.15589
86 - 0 - 0.16179
87 - 0 - 0.16648
88 - 0 - 0.17196
89 - 0 - 0.17775
90 - 0 - 0.17947
91 - 0 - 0.18426
92 - 0 - 0.19008
93 - 0 - 0.19546
94 - 0 - 0.19622
95 - 0 - 0.20179
96 - 0 - 0.20524
97 - 0 - 0.20876
98 - 0 - 0.21207
99 - 0 - 0.21725
100 - 0 - 0.22336
101 - 0 - 0.22835
102 - 0 - 0.23297
103 - 0 - 0.23971
104 - 0 - 0.24332
105 - 0 - 0.25046
106 - 0 - 0.25197
107 - 0 - 0.2573
108 - 0 - 0.26385
109 - 0 - 0.26626
110 - 0 - 0.26684
111 - 0 - 0.28126
112 - 0 - 0.283
113 - 0 - 0.28878
114 - 0 - 0.29926
115 - 0 - 0.30567
116 - 0 - 0.31634
117 - 0 - 0.32148
118 - 0 - 0.33845
119 - 0 - 0.3537
120 - 0 - 0.35962
121 - 0 - 0.36296
122 - 0 - 0.37105
123 - 0 - 0.40458
124 - 0 - 0.41697
125 - 0 - 0.41783
126 - 0 - 0.42879
127 - 0 - 0.44122
128 - 0 - 0.44519
129 - 0 - 0.45536
130 - 0 - 0.46304
131 - 0 - 0.46663
132 - 0 - 0.48504
133 - 0 - 0.48912
134 - 0 - 0.49636
135 - 0 - 0.50927
136 - 0 - 0.51928
137 - 0 - 0.5259
138 - 0 - 0.52865
139 - 0 - 0.53314
140 - 0 - 0.54581
141 - 0 - 0.55692
142 - 0 - 0.56165
143 - 0 - 0.5726
144 - 0 - 0.58428
145 - 0 - 0.58603
146 - 0 - 0.59383
147 - 0 - 0.60155
148 - 0 - 0.60698
149 - 0 - 0.61429
150 - 0 - 0.62696
151 - 0 - 0.63006
152 - 0 - 0.63133
153 - 0 - 0.63551
154 - 0 - 0.64939
155 - 0 - 0.65773
156 - 0 - 0.66493
157 - 0 - 0.66837
158 - 0 - 0.6765
159 - 0 - 0.682
160 - 0 - 0.69206
161 - 0 - 0.69578
162 - 0 - 0.70051
163 - 0 - 0.71229
164 - 0 - 0.71675
165 - 0 - 0.72398
166 - 0 - 0.73299
167 - 0 - 0.74164
168 - 0 - 0.7562
169 - 0 - 0.76444
170 - 0 - 0.78242
171 - 0 - 0.78579
172 - 0 - 0.78943
173 - 0 - 0.80045
174 - 0 - 0.81062
175 - 0 - 0.81797
176 - 0 - 0.82685
177 - 0 - 0.84384
178 - 0 - 0.84767
179 - 0 - 0.85921
180 - 0 - 0.86035
181 - 0 - 0.88345
182 - 0 - 0.88771
183 - 0 - 0.90779
184 - 0 - 0.91976
185 - 0 - 0.92149
186 - 0 - 0.93691
187 - 0 - 0.94936
188 - 0 - 0.96482
189 - 0 - 0.97101
190 - 0 - 1.02501
191 - 0 - 1.03053
192 - 0 - 1.04605
193 - 0 - 1.05348
194 - 0 - 1.08715
195 - 0 - 1.0944
196 - 0 - 1.12209
197 - 0 - 1.12993
198 - 0 - 1.15487
199 - 0 - 1.17466
200 - 0 - 1.17687
201 - 0 - 1.18534
202 - 0 - 1.2021
203 - 0 - 1.21091
204 - 0 - 1.23575
205 - 0 - 1.24832
206 - 0 - 1.27074
207 - 0 - 1.28294
208 - 0 - 1.29414
209 - 0 - 1.30565
210 - 0 - 1.30799
211 - 0 - 1.3143
212 - 0 - 1.32392
213 - 0 - 1.32963
214 - 0 - 1.35695
215 - 0 - 1.3642
216 - 0 - 1.39475
217 - 0 - 1.4043
218 - 0 - 1.43932
219 - 0 - 1.46169
220 - 0 - 1.46227
221 - 0 - 1.48258
222 - 0 - 1.49966
223 - 0 - 1.51517
224 - 0 - 1.52735
225 - 0 - 1.53053
226 - 0 - 1.54678
227 - 0 - 1.59801
228 - 0 - 1.61855
229 - 0 - 1.62592
230 - 0 - 1.65561
231 - 0 - 1.67012
232 - 0 - 1.72304
233 - 0 - 1.73968
234 - 0 - 1.7631
235 - 0 - 1.77324
236 - 0 - 1.78594
237 - 0 - 1.83007
238 - 0 - 1.84237
239 - 0 - 1.84725
240 - 0 - 1.85682
241 - 0 - 1.86148
242 - 0 - 1.87762
243 - 0 - 1.90972
244 - 0 - 1.92589
245 - 0 - 1.95519
246 - 0 - 1.96113
247 - 0 - 1.98163
248 - 0 - 1.99362
249 - 0 - 2.02946
250 - 0 - 2.03695
251 - 0 - 2.14388
252 - 0 - 2.15581
253 - 0 - 2.17369
254 - 0 - 2.19869
255 - 0 - 2.22622
256 - 0 - 2.22935
257 - 0 - 2.23946
258 - 0 - 2.25803
259 - 0 - 2.26395
260 - 0 - 2.28596
261 - 0 - 2.33332
262 - 0 - 2.33866
263 - 0 - 2.35718
264 - 0 - 2.37031
265 - 0 - 2.39958
266 - 0 - 2.41003
267 - 0 - 2.45953
268 - 0 - 2.4929
269 - 0 - 2.51335
270 - 0 - 2.55851
271 - 0 - 2.56127
272 - 0 - 2.63479
273 - 0 - 2.66275
274 - 0 - 2.68399
275 - 0 - 2.69843
276 - 0 - 2.70973
277 - 0 - 2.71823
278 - 0 - 2.73453
279 - 0 - 2.74567
280 - 0 - 2.76976
281 - 0 - 2.77532
282 - 0 - 2.81292
283 - 0 - 2.81548
284 - 0 - 2.84044
285 - 0 - 2.84803
286 - 0 - 2.87744
287 - 0 - 2.89128
288 - 0 - 2.90792
289 - 0 - 2.92599
290 - 0 - 2.95635
291 - 0 - 3.00016
292 - 0 - 3.02753
293 - 0 - 3.04275
294 - 0 - 3.07734
295 - 0 - 3.09382
296 - 0 - 3.10463
297 - 0 - 3.13198
298 - 0 - 3.1523
299 - 0 - 3.17644
300 - 0 - 3.18987
301 - 0 - 3.20319
302 - 0 - 3.21814
303 - 0 - 3.24444
304 - 0 - 3.25957
305 - 0 - 3.27005
306 - 0 - 3.28455
307 - 0 - 3.28685
308 - 0 - 3.29786
309 - 0 - 3.33418
310 - 0 - 3.34064
311 - 0 - 3.36032
312 - 0 - 3.36999
313 - 0 - 3.38041
314 - 0 - 3.41677
315 - 0 - 3.4295
316 - 0 - 3.44608
317 - 0 - 3.45679
318 - 0 - 3.48145
319 - 0 - 3.48569
320 - 0 - 3.50475
321 - 0 - 3.52399
322 - 0 - 3.52638
323 - 0 - 3.54541
324 - 0 - 3.55862
325 - 0 - 3.56914
326 - 0 - 3.57808
327 - 0 - 3.58711
328 - 0 - 3.59407
329 - 0 - 3.62013
330 - 0 - 3.63331
331 - 0 - 3.63467
332 - 0 - 3.65698
333 - 0 - 3.66024
334 - 0 - 3.72457
335 - 0 - 3.74072
336 - 0 - 3.76129
337 - 0 - 3.77607
338 - 0 - 3.79494
339 - 0 - 3.83517
340 - 0 - 3.83631
341 - 0 - 3.83796
342 - 0 - 3.87664
343 - 0 - 3.89795
344 - 0 - 3.91317
345 - 0 - 3.92029
346 - 0 - 3.9358
347 - 0 - 3.96376
348 - 0 - 4.00555
349 - 0 - 4.05501
350 - 0 - 4.07434
351 - 0 - 4.1337
352 - 0 - 4.20402
353 - 0 - 4.22245
354 - 0 - 4.22422
355 - 0 - 4.29243
356 - 0 - 4.30436
357 - 0 - 4.38311
358 - 0 - 4.45557
359 - 0 - 4.48181
360 - 0 - 4.56032
361 - 0 - 4.67036
362 - 0 - 4.76807
363 - 0 - 4.8099
364 - 0 - 5.00407
365 - 0 - 5.27152
366 - 0 - 6.20618
367 - 0 - 6.24867
368 - 0 - 6.25519
369 - 0 - 6.4136
370 - 0 - 6.43245
371 - 0 - 6.99217
372 - 0 - 7.57221
373 - 0 - 7.69559
374 - 0 - 7.87697
375 - 0 - 23.6346
376 - 0 - 23.78966
377 - 0 - 23.95221
378 - 0 - 24.00439
379 - 0 - 24.02017
380 - 0 - 24.03804
381 - 0 - 24.08924
382 - 0 - 24.11296
383 - 0 - 24.14884
384 - 0 - 24.31641
385 - 0 - 48.12603
386 - 0 - 289.77996
387 - 0 - 289.90583
388 - 0 - 290.10608102
389 - 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 -0.57652  
2 C -0.05028  
3 C -0.03724  
4 C -0.22276  
5 C -0.09383  
6 C -0.23424  
7 C -0.18077  
8 C -0.19438  
9 H 0.20856  
10 H 0.21002  
11 H 0.22245  
12 Br 0.06101  
13 H 0.22681  
14 C -0.16196  
15 C -0.60631  
16 H 0.20794  
17 H 0.20810  
18 H 0.21102  
19 H 0.18705  
20 H 0.20462  
21 H 0.20348  
22 H 0.20723  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999284635 - -10.026462416
2 C1 Val(2S) 1.079250353 - -0.246241011
3 C1 Ryd(4S) 0.000569051 - 0.876381316
4 C1 Ryd(3S) 0.000086173 - 0.776166778
5 C1 Ryd(5S) 0.000002704 - 23.187569456
6 C1 Val(2p) 1.169223190 - -0.095569292
7 C1 Ryd(4p) 0.001933556 - 0.623777926
8 C1 Ryd(3p) 0.000181621 - 0.256131976
9 C1 Ryd(5p) 0.000069470 - 3.316708998
10 C1 Val(2p) 1.178335834 - -0.095679184
11 C1 Ryd(4p) 0.001853608 - 0.576517212
12 C1 Ryd(3p) 0.000123935 - 0.255590388
13 C1 Ryd(5p) 0.000030332 - 3.221262539
14 C1 Val(2p) 1.139389104 - -0.095280950
15 C1 Ryd(4p) 0.000701560 - 0.547961960
16 C1 Ryd(3p) 0.000187629 - 0.223940125
17 C1 Ryd(5p) 0.000073703 - 3.175340590
18 C1 Ryd(3d) 0.000914923 - 1.795358186
19 C1 Ryd(4d) 0.000047020 - 2.962973687
20 C1 Ryd(3d) 0.001311476 - 1.858748042
21 C1 Ryd(4d) 0.000083759 - 3.086535521
22 C1 Ryd(3d) 0.000862993 - 1.774801969
23 C1 Ryd(4d) 0.000082661 - 2.976923784
24 C1 Ryd(3d) 0.000861822 - 1.785361697
25 C1 Ryd(4d) 0.000086705 - 2.989304852
26 C1 Ryd(3d) 0.000938948 - 1.754615715
27 C1 Ryd(4d) 0.000028960 - 2.897669268
28 C2 Cor(1S) 1.998900365 - -10.036606420
29 C2 Val(2S) 0.883983523 - -0.138912659
30 C2 Ryd(3S) 0.000887225 - 0.917860273
31 C2 Ryd(4S) 0.000242756 - 0.973647099
32 C2 Ryd(5S) 0.000011159 - 22.465071483
33 C2 Val(2p) 1.034650677 - -0.060498083
34 C2 Ryd(4p) 0.004832445 - 0.910653329
35 C2 Ryd(3p) 0.000415202 - 0.641271287
36 C2 Ryd(5p) 0.000105209 - 3.355698625
37 C2 Val(2p) 1.072908355 - -0.075872844
38 C2 Ryd(4p) 0.004910126 - 0.861680552
39 C2 Ryd(3p) 0.000453041 - 0.717605167
40 C2 Ryd(5p) 0.000112611 - 3.330238517
41 C2 Val(2p) 1.038516855 - -0.083901990
42 C2 Ryd(4p) 0.003889646 - 0.751255026
43 C2 Ryd(3p) 0.000375023 - 0.731646222
44 C2 Ryd(5p) 0.000097473 - 3.044494879
45 C2 Ryd(3d) 0.000553998 - 2.032639433
46 C2 Ryd(4d) 0.000597769 - 3.360785097
47 C2 Ryd(3d) 0.000702470 - 1.858419739
48 C2 Ryd(4d) 0.000177493 - 3.144819243
49 C2 Ryd(3d) 0.000630300 - 2.012892181
50 C2 Ryd(4d) 0.000488385 - 3.227597523
51 C2 Ryd(3d) 0.000540669 - 1.956216288
52 C2 Ryd(4d) 0.000480964 - 3.302551417
53 C2 Ryd(3d) 0.000465706 - 1.830705160
54 C2 Ryd(4d) 0.000346566 - 3.051547780
55 C3 Cor(1S) 1.998942941 - -10.046223699
56 C3 Val(2S) 0.876165125 - -0.137841619
57 C3 Ryd(3S) 0.000916921 - 1.184742870
58 C3 Ryd(4S) 0.000194018 - 1.667379123
59 C3 Ryd(5S) 0.000011510 - 21.018393182
60 C3 Val(2p) 1.071182135 - -0.064167711
61 C3 Ryd(3p) 0.006326148 - 1.111360933
62 C3 Ryd(4p) 0.000202011 - 1.231269005
63 C3 Ryd(5p) 0.000117955 - 3.116377585
64 C3 Val(2p) 1.071086639 - -0.075481356
65 C3 Ryd(3p) 0.005078184 - 1.015117079
66 C3 Ryd(4p) 0.000307848 - 1.153128200
67 C3 Ryd(5p) 0.000094710 - 3.063670580
68 C3 Val(2p) 0.996867709 - -0.105404652
69 C3 Ryd(3p) 0.003388110 - 0.665742522
70 C3 Ryd(4p) 0.000235723 - 1.086146200
71 C3 Ryd(5p) 0.000089812 - 2.507861359
72 C3 Ryd(3d) 0.000817475 - 2.104393544
73 C3 Ryd(4d) 0.000742099 - 3.619387667
74 C3 Ryd(3d) 0.000537178 - 1.330735443
75 C3 Ryd(4d) 0.000315403 - 3.553560749
76 C3 Ryd(3d) 0.000563099 - 1.493280213
77 C3 Ryd(4d) 0.000277368 - 3.512860341
78 C3 Ryd(3d) 0.000912220 - 1.965704745
79 C3 Ryd(4d) 0.000762997 - 3.646962170
80 C3 Ryd(3d) 0.000945179 - 1.523714824
81 C3 Ryd(4d) 0.000155466 - 3.531538808
82 C4 Cor(1S) 1.998839378 - -10.033208080
83 C4 Val(2S) 0.936247729 - -0.160540729
84 C4 Ryd(4S) 0.001857771 - 1.141595361
85 C4 Ryd(3S) 0.000186306 - 0.925096490
86 C4 Ryd(5S) 0.000018811 - 21.921668124
87 C4 Val(2p) 1.071760118 - -0.077055721
88 C4 Ryd(4p) 0.004713816 - 0.822533508
89 C4 Ryd(3p) 0.000198550 - 0.629254303
90 C4 Ryd(5p) 0.000187887 - 3.504596534
91 C4 Val(2p) 1.166053844 - -0.086545912
92 C4 Ryd(4p) 0.005873772 - 1.008589103
93 C4 Ryd(3p) 0.000142671 - 0.486554106
94 C4 Ryd(5p) 0.000062938 - 3.421487304
95 C4 Val(2p) 1.028531059 - -0.114804727
96 C4 Ryd(4p) 0.001945694 - 0.623924577
97 C4 Ryd(3p) 0.000378611 - 0.431629906
98 C4 Ryd(5p) 0.000027821 - 2.956131783
99 C4 Ryd(3d) 0.001287485 - 1.950019088
100 C4 Ryd(4d) 0.000145077 - 3.470708247
101 C4 Ryd(3d) 0.000454788 - 1.552695622
102 C4 Ryd(4d) 0.000121041 - 3.144521895
103 C4 Ryd(3d) 0.000854632 - 1.510837202
104 C4 Ryd(4d) 0.000165535 - 3.135201287
105 C4 Ryd(3d) 0.000906364 - 2.074842863
106 C4 Ryd(4d) 0.000668622 - 3.573435206
107 C4 Ryd(3d) 0.001068172 - 1.670990891
108 C4 Ryd(4d) 0.000058456 - 3.194734875
109 C5 Cor(1S) 1.998566960 - -10.102413177
110 C5 Val(2S) 0.950009221 - -0.228451073
111 C5 Ryd(4S) 0.001580428 - 1.089844051
112 C5 Ryd(3S) 0.000185340 - 0.828181583
113 C5 Ryd(5S) 0.000009371 - 22.471851791
114 C5 Val(2p) 0.999583748 - -0.145871367
115 C5 Ryd(4p) 0.006592373 - 0.865397103
116 C5 Ryd(3p) 0.000248387 - 0.790361555
117 C5 Ryd(5p) 0.000157676 - 3.386481368
118 C5 Val(2p) 1.051308633 - -0.114328543
119 C5 Ryd(4p) 0.005755882 - 0.748314896
120 C5 Ryd(3p) 0.000212560 - 0.610022135
121 C5 Ryd(5p) 0.000105222 - 3.399968162
122 C5 Val(2p) 1.066918666 - -0.140825689
123 C5 Ryd(4p) 0.001959536 - 0.570065726
124 C5 Ryd(3p) 0.000327422 - 0.436718654
125 C5 Ryd(5p) 0.000037480 - 2.853341120
126 C5 Ryd(3d) 0.002216098 - 1.678178457
127 C5 Ryd(4d) 0.000492983 - 3.652990015
128 C5 Ryd(3d) 0.001216698 - 1.140168838
129 C5 Ryd(4d) 0.000239751 - 3.390260101
130 C5 Ryd(3d) 0.001184797 - 1.400420088
131 C5 Ryd(4d) 0.000248159 - 3.439955701
132 C5 Ryd(3d) 0.001677430 - 1.596005444
133 C5 Ryd(4d) 0.000416226 - 3.687135068
134 C5 Ryd(3d) 0.002415432 - 1.297660244
135 C5 Ryd(4d) 0.000165616 - 3.466822647
136 C6 Cor(1S) 1.998928318 - -10.036340298
137 C6 Val(2S) 0.943984673 - -0.169497576
138 C6 Ryd(4S) 0.001586839 - 1.076211115
139 C6 Ryd(3S) 0.000166932 - 0.954812437
140 C6 Ryd(5S) 0.000010037 - 21.711694955
141 C6 Val(2p) 1.161744314 - -0.075207695
142 C6 Ryd(4p) 0.007163983 - 1.032910052
143 C6 Ryd(3p) 0.000240996 - 0.470294043
144 C6 Ryd(5p) 0.000105459 - 3.417241756
145 C6 Val(2p) 1.087217754 - -0.088978060
146 C6 Ryd(4p) 0.004453545 - 0.778625311
147 C6 Ryd(3p) 0.000372293 - 0.475497184
148 C6 Ryd(5p) 0.000140710 - 3.311833620
149 C6 Val(2p) 1.020325621 - -0.116148567
150 C6 Ryd(4p) 0.001903935 - 0.543926964
151 C6 Ryd(3p) 0.000372247 - 0.332607134
152 C6 Ryd(5p) 0.000031780 - 2.864179207
153 C6 Ryd(3d) 0.001052560 - 2.155525216
154 C6 Ryd(4d) 0.000351068 - 3.386992767
155 C6 Ryd(3d) 0.000470649 - 1.583952601
156 C6 Ryd(4d) 0.000143298 - 2.897653326
157 C6 Ryd(3d) 0.000823447 - 1.763524088
158 C6 Ryd(4d) 0.000130418 - 3.041601795
159 C6 Ryd(3d) 0.000979076 - 2.031694572
160 C6 Ryd(4d) 0.000427214 - 3.314613944
161 C6 Ryd(3d) 0.001009579 - 1.744044012
162 C6 Ryd(4d) 0.000098284 - 3.033188184
163 C7 Cor(1S) 1.999145119 - -10.041967430
164 C7 Val(2S) 0.946581281 - -0.175689844
165 C7 Ryd(4S) 0.001131527 - 1.375237113
166 C7 Ryd(3S) 0.000110655 - 0.839655526
167 C7 Ryd(5S) 0.000007064 - 21.044357733
168 C7 Val(2p) 1.056090058 - -0.058149828
169 C7 Ryd(4p) 0.004307160 - 0.819878377
170 C7 Ryd(3p) 0.000368099 - 0.521389580
171 C7 Ryd(5p) 0.000210351 - 3.392609664
172 C7 Val(2p) 1.143955877 - -0.073823939
173 C7 Ryd(4p) 0.006160481 - 1.052045933
174 C7 Ryd(3p) 0.000295931 - 0.319356750
175 C7 Ryd(5p) 0.000060220 - 3.324201456
176 C7 Val(2p) 1.015210542 - -0.112383688
177 C7 Ryd(4p) 0.001771919 - 0.608220853
178 C7 Ryd(3p) 0.000328317 - 0.317855029
179 C7 Ryd(5p) 0.000023147 - 2.841642499
180 C7 Ryd(3d) 0.000718025 - 1.922528316
181 C7 Ryd(4d) 0.000377454 - 3.503736542
182 C7 Ryd(3d) 0.000325134 - 1.479198582
183 C7 Ryd(4d) 0.000180740 - 3.186394795
184 C7 Ryd(3d) 0.000710811 - 1.412317256
185 C7 Ryd(4d) 0.000204389 - 3.194843264
186 C7 Ryd(3d) 0.000701423 - 2.245541990
187 C7 Ryd(4d) 0.000745470 - 3.569254407
188 C7 Ryd(3d) 0.000990472 - 1.669630969
189 C7 Ryd(4d) 0.000054179 - 3.223716667
190 C8 Cor(1S) 1.999040048 - -10.035087834
191 C8 Val(2S) 0.938547092 - -0.165998315
192 C8 Ryd(4S) 0.001098853 - 1.164929736
193 C8 Ryd(3S) 0.000133393 - 0.933505033
194 C8 Ryd(5S) 0.000016480 - 21.541290404
195 C8 Val(2p) 1.144279767 - -0.065980809
196 C8 Ryd(4p) 0.005201886 - 1.190922756
197 C8 Ryd(3p) 0.000284020 - 0.463632790
198 C8 Ryd(5p) 0.000093256 - 3.496117842
199 C8 Val(2p) 1.081537854 - -0.067680193
200 C8 Ryd(4p) 0.004073568 - 0.834526761
201 C8 Ryd(3p) 0.000438076 - 0.542553523
202 C8 Ryd(5p) 0.000129315 - 3.308295132
203 C8 Val(2p) 1.012866459 - -0.109594128
204 C8 Ryd(4p) 0.001438130 - 0.608227965
205 C8 Ryd(3p) 0.000355276 - 0.371879954
206 C8 Ryd(5p) 0.000051854 - 2.885974196
207 C8 Ryd(3d) 0.000612060 - 2.126505284
208 C8 Ryd(4d) 0.000597356 - 3.593464431
209 C8 Ryd(3d) 0.000343519 - 1.484483369
210 C8 Ryd(4d) 0.000167772 - 3.132796155
211 C8 Ryd(3d) 0.000747605 - 1.653789887
212 C8 Ryd(4d) 0.000118563 - 3.247607170
213 C8 Ryd(3d) 0.000733275 - 1.915175536
214 C8 Ryd(4d) 0.000458445 - 3.520426864
215 C8 Ryd(3d) 0.000935051 - 1.629191656
216 C8 Ryd(4d) 0.000085736 - 3.268692280
217 H9 Val(1S) 0.790009957 - 0.041373234
218 H9 Ryd(2S) 0.000605125 - 1.352142493
219 H9 Ryd(3S) 0.000130066 - 1.753625847
220 H9 Ryd(2p) 0.000307697 - 2.835604757
221 H9 Ryd(2p) 0.000173329 - 2.598318586
222 H9 Ryd(2p) 0.000209587 - 2.065078159
223 H10 Val(1S) 0.788562144 - 0.038915281
224 H10 Ryd(2S) 0.000591521 - 1.058170671
225 H10 Ryd(3S) 0.000158396 - 1.967359414
226 H10 Ryd(2p) 0.000056951 - 2.550776929
227 H10 Ryd(2p) 0.000377299 - 2.749353816
228 H10 Ryd(2p) 0.000236564 - 2.047809173
229 H11 Val(1S) 0.775931724 - 0.041885208
230 H11 Ryd(2S) 0.000764682 - 1.095272053
231 H11 Ryd(3S) 0.000183453 - 1.902754296
232 H11 Ryd(2p) 0.000299284 - 2.823775809
233 H11 Ryd(2p) 0.000153960 - 2.519225197
234 H11 Ryd(2p) 0.000219590 - 2.013540055
235 Br12 Cor(1S) 1.999999997 - -481.308153108
236 Br12 Cor(2S) 1.999999893 - -60.729205349
237 Br12 Cor(3S) 1.999770463 - -11.546416770
238 Br12 Val(4S) 1.866058650 - -1.048159424
239 Br12 Ryd(6S) 0.002366257 - 0.786807256
240 Br12 Ryd(5S) 0.000143666 - 0.383069039
241 Br12 Ryd(7S) 0.000001984 - 15.058544614
242 Br12 Ryd(8S) 0.000000089 - 103.343640659
243 Br12 Ryd(9S) 0.000000000 - 956.839728077
244 Br12 Cor(2p) 1.999999784 - -56.044515101
245 Br12 Cor(3p) 1.999892187 - -6.754420455
246 Br12 Val(4p) 1.377224448 - -0.258162908
247 Br12 Ryd(5p) 0.003451750 - 0.441249117
248 Br12 Ryd(6p) 0.000065092 - 0.442192361
249 Br12 Ryd(7p) 0.000021447 - 2.184735605
250 Br12 Ryd(8p) 0.000002649 - 12.127789833
251 Br12 Ryd(9p) 0.000000005 - 285.067321956
252 Br12 Cor(2p) 1.999999849 - -56.042757799
253 Br12 Cor(3p) 1.999953837 - -6.750106904
254 Br12 Val(4p) 1.758247239 - -0.283269245
255 Br12 Ryd(6p) 0.002239422 - 0.449640432
256 Br12 Ryd(5p) 0.000069519 - 0.447094702
257 Br12 Ryd(7p) 0.000013017 - 2.049123318
258 Br12 Ryd(8p) 0.000001855 - 12.087959080
259 Br12 Ryd(9p) 0.000000002 - 285.060806792
260 Br12 Cor(2p) 1.999999939 - -56.041941874
261 Br12 Cor(3p) 1.999987428 - -6.748153346
262 Br12 Val(4p) 1.923742091 - -0.295062723
263 Br12 Ryd(6p) 0.001433251 - 0.440596813
264 Br12 Ryd(5p) 0.000062557 - 0.432373853
265 Br12 Ryd(7p) 0.000009707 - 1.907806670
266 Br12 Ryd(8p) 0.000000933 - 12.048072638
267 Br12 Ryd(9p) 0.000000001 - 285.053860929
268 Br12 Cor(3d) 1.999790896 - -2.627686893
269 Br12 Ryd(4d) 0.001111217 - 1.360724970
270 Br12 Ryd(5d) 0.000136122 - 1.882434289
271 Br12 Ryd(6d) 0.000002967 - 6.339469462
272 Br12 Cor(3d) 1.999937212 - -2.625629402
273 Br12 Ryd(4d) 0.001503509 - 0.954680846
274 Br12 Ryd(5d) 0.000107600 - 1.589024632
275 Br12 Ryd(6d) 0.000001197 - 6.233696909
276 Br12 Cor(3d) 1.999961277 - -2.621038455
277 Br12 Ryd(4d) 0.000486364 - 0.891274766
278 Br12 Ryd(5d) 0.000065680 - 1.530643091
279 Br12 Ryd(6d) 0.000000950 - 6.220747397
280 Br12 Cor(3d) 1.999885024 - -2.627760637
281 Br12 Ryd(4d) 0.000671613 - 1.210762800
282 Br12 Ryd(5d) 0.000063763 - 1.827821616
283 Br12 Ryd(6d) 0.000002015 - 6.327680297
284 Br12 Cor(3d) 1.999906392 - -2.621819989
285 Br12 Ryd(4d) 0.000495764 - 1.023860093
286 Br12 Ryd(5d) 0.000104278 - 1.628819700
287 Br12 Ryd(6d) 0.000001521 - 6.246843554
288 H13 Val(1S) 0.771579410 - 0.047262140
289 H13 Ryd(2S) 0.000777252 - 1.301772897
290 H13 Ryd(3S) 0.000157328 - 1.812935384
291 H13 Ryd(2p) 0.000068664 - 2.592087331
292 H13 Ryd(2p) 0.000356579 - 2.815488896
293 H13 Ryd(2p) 0.000251488 - 2.113450649
294 C14 Cor(1S) 1.998942517 - -10.026905943
295 C14 Val(2S) 0.948393105 - -0.166395622
296 C14 Ryd(4S) 0.000980181 - 1.146500483
297 C14 Ryd(3S) 0.000236978 - 0.948711132
298 C14 Ryd(5S) 0.000007585 - 21.962590575
299 C14 Val(2p) 1.111917542 - -0.063275324
300 C14 Ryd(4p) 0.004329415 - 0.809027672
301 C14 Ryd(3p) 0.000264713 - 0.376817964
302 C14 Ryd(5p) 0.000095454 - 3.372147232
303 C14 Val(2p) 1.060001006 - -0.067855251
304 C14 Ryd(4p) 0.002322115 - 0.622932667
305 C14 Ryd(3p) 0.000391880 - 0.465368123
306 C14 Ryd(5p) 0.000127551 - 3.356257217
307 C14 Val(2p) 1.025816206 - -0.076031185
308 C14 Ryd(4p) 0.002717118 - 0.711970839
309 C14 Ryd(3p) 0.000453108 - 0.427124534
310 C14 Ryd(5p) 0.000122351 - 3.187199702
311 C14 Ryd(3d) 0.000662998 - 1.881531209
312 C14 Ryd(4d) 0.000297925 - 3.194002173
313 C14 Ryd(3d) 0.000863294 - 1.770167474
314 C14 Ryd(4d) 0.000088228 - 3.066837390
315 C14 Ryd(3d) 0.000937154 - 1.981392929
316 C14 Ryd(4d) 0.000258683 - 3.262206873
317 C14 Ryd(3d) 0.000804694 - 1.827088078
318 C14 Ryd(4d) 0.000302862 - 3.133238234
319 C14 Ryd(3d) 0.000409857 - 1.720922821
320 C14 Ryd(4d) 0.000217054 - 3.017867051
321 C15 Cor(1S) 1.999330484 - -10.024375730
322 C15 Val(2S) 1.084309990 - -0.248193616
323 C15 Ryd(4S) 0.001381305 - 0.778901464
324 C15 Ryd(3S) 0.000107324 - 0.756323541
325 C15 Ryd(5S) 0.000001531 - 23.237000778
326 C15 Val(2p) 1.192036156 - -0.093710122
327 C15 Ryd(3p) 0.001777791 - 0.564043141
328 C15 Ryd(4p) 0.000137060 - 0.825163537
329 C15 Ryd(5p) 0.000078645 - 2.794757427
330 C15 Val(2p) 1.176610155 - -0.094391652
331 C15 Ryd(3p) 0.001650380 - 0.540223472
332 C15 Ryd(4p) 0.000109240 - 0.724324716
333 C15 Ryd(5p) 0.000035635 - 2.708526630
334 C15 Val(2p) 1.142302414 - -0.093567644
335 C15 Ryd(3p) 0.001025698 - 0.551281472
336 C15 Ryd(4p) 0.000235940 - 0.749955549
337 C15 Ryd(5p) 0.000083152 - 2.727634300
338 C15 Ryd(3d) 0.000870329 - 1.847841507
339 C15 Ryd(4d) 0.000040483 - 2.856678418
340 C15 Ryd(3d) 0.001406800 - 1.977841847
341 C15 Ryd(4d) 0.000100898 - 2.975650017
342 C15 Ryd(3d) 0.000991963 - 1.917772957
343 C15 Ryd(4d) 0.000073732 - 2.963909367
344 C15 Ryd(3d) 0.000907745 - 1.831946992
345 C15 Ryd(4d) 0.000075361 - 2.833769687
346 C15 Ryd(3d) 0.000612414 - 1.735297140
347 C15 Ryd(4d) 0.000020080 - 2.702695907
348 H16 Val(1S) 0.790602608 - 0.030248650
349 H16 Ryd(2S) 0.000924558 - 0.616318084
350 H16 Ryd(3S) 0.000088397 - 2.193370442
351 H16 Ryd(2p) 0.000143093 - 2.337646370
352 H16 Ryd(2p) 0.000105984 - 2.014603405
353 H16 Ryd(2p) 0.000196197 - 2.481575666
354 H17 Val(1S) 0.790396198 - 0.028949599
355 H17 Ryd(2S) 0.000952809 - 0.597826081
356 H17 Ryd(3S) 0.000093912 - 2.230112799
357 H17 Ryd(2p) 0.000114295 - 2.020497585
358 H17 Ryd(2p) 0.000226061 - 2.721712452
359 H17 Ryd(2p) 0.000120229 - 2.110372266
360 H18 Val(1S) 0.787448323 - 0.040982088
361 H18 Ryd(2S) 0.000939940 - 0.784550801
362 H18 Ryd(3S) 0.000097888 - 2.079685399
363 H18 Ryd(2p) 0.000209159 - 2.563505063
364 H18 Ryd(2p) 0.000145640 - 2.205473699
365 H18 Ryd(2p) 0.000140459 - 2.173313553
366 H19 Val(1S) 0.811169989 - 0.040647992
367 H19 Ryd(2S) 0.000963837 - 1.108551313
368 H19 Ryd(3S) 0.000134308 - 1.916456313
369 H19 Ryd(2p) 0.000366211 - 2.695266110
370 H19 Ryd(2p) 0.000124178 - 2.363561637
371 H19 Ryd(2p) 0.000187229 - 2.291271152
372 H20 Val(1S) 0.793777216 - 0.032759835
373 H20 Ryd(2S) 0.001055564 - 0.754875655
374 H20 Ryd(3S) 0.000083557 - 2.047750391
375 H20 Ryd(2p) 0.000234297 - 2.636289988
376 H20 Ryd(2p) 0.000120019 - 2.215707305
377 H20 Ryd(2p) 0.000107113 - 2.108006915
378 H21 Val(1S) 0.794941365 - 0.027147951
379 H21 Ryd(2S) 0.000982901 - 0.627778093
380 H21 Ryd(3S) 0.000113448 - 2.237902891
381 H21 Ryd(2p) 0.000120962 - 2.056304713
382 H21 Ryd(2p) 0.000259982 - 2.758167249
383 H21 Ryd(2p) 0.000106029 - 2.092423913
384 H22 Val(1S) 0.791171930 - 0.031210819
385 H22 Ryd(2S) 0.001040705 - 0.697499381
386 H22 Ryd(3S) 0.000095004 - 2.192234277
387 H22 Ryd(2p) 0.000133496 - 2.238806958
388 H22 Ryd(2p) 0.000103392 - 2.000495444
389 H22 Ryd(2p) 0.000228472 - 2.675193570

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.56%)p2.27(69.34%)d0.00(0.10%) 0.980812268 - -0.102055292
2 BD(1)C2(C1) 2s(30.40%)p2.29(69.55%)d0.00(0.06%) 1.011509066 - -0.111328780
3 BD(1)C1(H20) 1s(23.58%)p3.24(76.34%)d0.00(0.08%) 1.198791912 - -0.138154710
4 BD(1)H20(C1) 20s(99.97%)p0.00(0.03%) 0.793995955 - 0.034525713
5 BD(1)C1(H21) 1s(22.90%)p3.36(77.01%)d0.00(0.09%) 1.193484878 - -0.139364053
6 BD(1)H21(C1) 21s(99.97%)p0.00(0.03%) 0.795159384 - 0.029010268
7 BD(1)C1(H22) 1s(22.94%)p3.35(76.96%)d0.00(0.09%) 1.199011209 - -0.139487456
8 BD(1)H22(C1) 22s(99.98%)p0.00(0.02%) 0.791372847 - 0.033174769
9 BD(1)C2(C3) 2s(30.83%)p2.24(69.10%)d0.00(0.07%) 0.980634142 - -0.082349800
10 BD(1)C3(C2) 3s(32.29%)p2.10(67.66%)d0.00(0.05%) 1.021283193 - -0.102014475
11 BD(1)C2(C14) 2s(38.15%)p1.62(61.78%)d0.00(0.06%) 1.019649494 - -0.052171755
12 BD(1)C14(C2) 14s(39.62%)p1.52(60.27%)d0.00(0.11%) 0.979215058 - -0.027347566
13 BD(2)C2(C14) 2s(0.49%)p99.99(99.46%)d0.10(0.05%) 1.022393167 - -0.101457142
14 BD(2)C14(C2) 14s(0.44%)p99.99(99.48%)d0.16(0.07%) 0.998454009 - -0.105369269
15 BD(1)C3(C4) 3s(33.71%)p1.96(66.22%)d0.00(0.07%) 0.999609175 - -0.077205550
16 BD(1)C4(C3) 4s(35.79%)p1.79(64.08%)d0.00(0.13%) 0.987996005 - -0.069508333
17 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.983402451 - -0.110788691
18 BD(2)C4(C3) 4s(0.01%)p1.00(99.95%)d0.00(0.04%) 1.001331583 - -0.120705566
19 BD(1)C3(C8) 3s(33.91%)p1.95(66.01%)d0.00(0.08%) 1.014325230 - -0.081654807
20 BD(1)C8(C3) 8s(35.81%)p1.79(64.08%)d0.00(0.10%) 0.981705022 - -0.063844168
21 BD(1)C4(C5) 4s(35.48%)p1.81(64.39%)d0.00(0.13%) 1.000664749 - -0.083415654
22 BD(1)C5(C4) 5s(39.47%)p1.53(60.44%)d0.00(0.09%) 1.003578957 - -0.092535081
23 BD(1)C4(H13) 4s(28.60%)p2.49(71.35%)d0.00(0.05%) 1.219549903 - -0.147621173
24 BD(1)H13(C4) 13s(99.96%)p0.00(0.04%) 0.771893185 - 0.050015453
25 BD(1)C5(C6) 5s(39.30%)p1.54(60.61%)d0.00(0.09%) 1.008047902 - -0.096987369
26 BD(1)C6(C5) 6s(35.40%)p1.82(64.47%)d0.00(0.13%) 0.997428915 - -0.081123629
27 BD(2)C5(C6) 5s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.068210241 - -0.147039098
28 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.005588855 - -0.120925933
29 BD(1)C5(Br12) 5s(21.05%)p3.73(78.54%)d0.02(0.41%) 0.996488851 - -0.280971525
30 BD(1)Br12(C5) 12s(13.40%)p6.45(86.44%)d0.01(0.16%) 1.024372055 - -0.283732050
31 BD(1)C6(C7) 6s(35.51%)p1.81(64.35%)d0.00(0.14%) 1.003086505 - -0.078128420
32 BD(1)C7(C6) 7s(35.55%)p1.81(64.35%)d0.00(0.10%) 0.983424659 - -0.070745332
33 BD(1)C6(H11) 6s(28.96%)p2.45(70.99%)d0.00(0.05%) 1.215985303 - -0.149819552
34 BD(1)H11(C6) 11s(99.96%)p0.00(0.04%) 0.776253764 - 0.044351898
35 BD(1)C7(C8) 7s(36.15%)p1.76(63.74%)d0.00(0.12%) 0.994131738 - -0.070265134
36 BD(1)C8(C7) 8s(35.74%)p1.80(64.16%)d0.00(0.10%) 0.998603803 - -0.072497929
37 BD(2)C7(C8) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.989849402 - -0.120234398
38 BD(2)C8(C7) 8s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.001581744 - -0.117908650
39 BD(1)C7(H10) 7s(28.17%)p2.55(71.79%)d0.00(0.04%) 1.202417593 - -0.141391484
40 BD(1)H10(C7) 10s(99.96%)p0.00(0.04%) 0.788913322 - 0.041010737
41 BD(1)C8(H9) 8s(28.31%)p2.53(71.65%)d0.00(0.04%) 1.201897735 - -0.138662590
42 BD(1)H9(C8) 9s(99.96%)p0.00(0.04%) 0.790368566 - 0.043827336
43 BD(1)C14(C15) 14s(33.32%)p2.00(66.60%)d0.00(0.08%) 0.996010786 - -0.106271900
44 BD(1)C15(C14) 15s(30.41%)p2.29(69.50%)d0.00(0.10%) 1.000354355 - -0.103447904
45 BD(1)C14(H19) 14s(26.56%)p2.76(73.38%)d0.00(0.06%) 1.179004954 - -0.116142899
46 BD(1)H19(C14) 19s(99.96%)p0.00(0.04%) 0.811543361 - 0.043629080
47 BD(1)C15(H16) 15s(22.70%)p3.40(77.20%)d0.00(0.10%) 1.197497850 - -0.136257587
48 BD(1)H16(C15) 16s(99.98%)p0.00(0.02%) 0.790789592 - 0.031878688
49 BD(1)C15(H17) 15s(22.72%)p3.40(77.19%)d0.00(0.10%) 1.197069812 - -0.137653302
50 BD(1)H17(C15) 17s(99.98%)p0.00(0.02%) 0.790584663 - 0.030647887
51 BD(1)C15(H18) 15s(24.25%)p3.12(75.67%)d0.00(0.08%) 1.206949985 - -0.137636079
52 BD(1)H18(C15) 18s(99.98%)p0.00(0.02%) 0.787644398 - 0.042768093
53 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999281084 - -10.026319054
54 CR(1)C2 s(100.00%)p0.00(0.00%) 1.998902564 - -10.036655879
55 CR(1)C3 s(100.00%) 1.998942702 - -10.046170248
56 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998841544 - -10.033747194
57 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998572945 - -10.102457496
58 CR(1)C6 s(100.00%)p0.00(0.00%) 1.998930838 - -10.036925742
59 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999147957 - -10.042146003
60 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999042988 - -10.035296287
61 CR(1)Br12 s(100.00%) 1.999999997 - -481.308153535
62 CR(2)Br12 s(100.00%) 1.999999893 - -60.729204978
63 CR(3)Br12 s(100.00%)p0.00(0.00%) 1.999768845 - -11.547130111
64 CR(4)Br12 s(0.00%)p1.00(100.00%) 1.999999784 - -56.044515035
65 CR(5)Br12 s(0.00%)p1.00(100.00%) 1.999892028 - -6.754354953
66 CR(6)Br12 s(0.00%)p1.00(100.00%) 1.999999849 - -56.042757649
67 CR(7)Br12 s(0.00%)p1.00(100.00%) 1.999953755 - -6.750098548
68 CR(8)Br12 s(0.00%)p1.00(100.00%) 1.999999939 - -56.041941489
69 CR(9)Br12 s(0.00%)p1.00(100.00%) 1.999987408 - -6.748140714
70 CR(10)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999791658 - -2.627687318
71 CR(11)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999936519 - -2.625629765
72 CR(12)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999960883 - -2.621038525
73 CR(13)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999884821 - -2.627760970
74 CR(14)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999905869 - -2.621819911
75 CR(1)C14 s(100.00%)p0.00(0.00%) 1.998948111 - -10.027225707
76 CR(1)C15 s(100.00%)p0.00(0.00%) 1.999327934 - -10.024254875
77 LP(1)Br12 s(86.79%)p0.15(13.21%)d0.00(0.00%) 1.993437453 - -0.990405035
78 LP(2)Br12 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.976794265 - -0.297500009
79 LP(3)Br12 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.939648073 - -0.296486345
80 RY*(1)C1 s(0.68%)p99.99(96.69%)d3.89(2.64%) 0.002902590 - 0.752244860
81 RY*(2)C1 s(7.79%)p6.58(51.28%)d5.25(40.93%) 0.000800185 - 1.178583805
82 RY*(3)C1 s(15.22%)p3.40(51.74%)d2.17(33.04%) 0.000478761 - 1.008117961
83 RY*(4)C1 s(25.96%)p0.66(17.00%)d2.20(57.04%) 0.000417252 - 1.615408747
84 RY*(5)C1 s(0.91%)p66.56(60.38%)d42.68(38.71%) 0.000212608 - 1.364402793
85 RY*(6)C1 s(25.41%)p1.42(36.19%)d1.51(38.40%) 0.000097041 - 1.442925601
86 RY*(7)C1 s(10.79%)p6.56(70.84%)d1.70(18.37%) 0.000055120 - 0.670539401
87 RY*(8)C1 s(5.39%)p4.71(25.39%)d12.85(69.22%) 0.000040205 - 1.059170837
88 RY*(9)C1 s(43.15%)p0.55(23.89%)d0.76(32.96%) 0.000039097 - 1.238926364
89 RY*(10)C1 s(0.95%)p48.04(45.76%)d55.95(53.29%) 0.000026184 - 1.914218712
90 RY*(11)C1 s(32.22%)p1.31(42.12%)d0.80(25.66%) 0.000025695 - 1.553940217
91 RY*(12)C1 s(10.67%)p6.48(69.16%)d1.89(20.18%) 0.000004478 - 2.314414698
92 RY*(13)C1 s(0.68%)p83.56(56.80%)d62.55(42.52%) 0.000006948 - 1.511276232
93 RY*(14)C1 s(4.89%)p1.63(7.98%)d17.80(87.12%) 0.000002670 - 3.110807973
94 RY*(15)C1 s(5.90%)p4.32(25.49%)d11.64(68.62%) 0.000005308 - 1.628711077
95 RY*(16)C1 s(2.26%)p30.13(68.16%)d13.08(29.58%) 0.000010693 - 0.866801034
96 RY*(17)C1 s(7.63%)p11.69(89.17%)d0.42(3.20%) 0.000003049 - 2.881723557
97 RY*(18)C1 s(0.42%)p3.14(1.32%)d99.99(98.26%) 0.000000450 - 3.415052122
98 RY*(19)C1 s(97.76%)p0.02(1.85%)d0.00(0.40%) 0.000000423 - 22.645026008
99 RY*(20)C1 s(0.59%)p32.40(19.22%)d99.99(80.19%) 0.000002780 - 2.785723800
100 RY*(21)C1 s(0.50%)p53.29(26.52%)d99.99(72.99%) 0.000000586 - 3.406558351
101 RY*(22)C1 s(0.27%)p50.40(13.41%)d99.99(86.33%) 0.000002251 - 2.541215546
102 RY*(1)C2 s(0.19%)p99.99(95.57%)d21.96(4.24%) 0.006802893 - 0.885652945
103 RY*(2)C2 s(0.65%)p99.99(88.89%)d16.00(10.46%) 0.004666341 - 1.030724597
104 RY*(3)C2 s(8.37%)p10.52(88.08%)d0.42(3.55%) 0.002230433 - 1.080406565
105 RY*(4)C2 s(9.47%)p3.06(28.94%)d6.50(61.59%) 0.000964300 - 2.470731518
106 RY*(5)C2 s(20.45%)p1.91(38.97%)d1.98(40.58%) 0.000651049 - 1.797135810
107 RY*(6)C2 s(50.58%)p0.11(5.72%)d0.86(43.70%) 0.000415050 - 0.997185401
108 RY*(7)C2 s(5.65%)p3.39(19.17%)d13.31(75.18%) 0.000356707 - 2.105515269
109 RY*(8)C2 s(33.07%)p0.56(18.56%)d1.46(48.37%) 0.000285892 - 1.850545102
110 RY*(9)C2 s(6.57%)p3.38(22.18%)d10.85(71.25%) 0.000240016 - 2.345388706
111 RY*(10)C2 s(0.41%)p81.38(33.42%)d99.99(66.17%) 0.000178986 - 2.039096100
112 RY*(11)C2 s(8.17%)p2.85(23.32%)d8.38(68.50%) 0.000136690 - 2.502228003
113 RY*(12)C2 s(11.95%)p3.79(45.34%)d3.57(42.70%) 0.000056077 - 2.149081247
114 RY*(13)C2 s(1.11%)p13.31(14.78%)d75.75(84.11%) 0.000056341 - 2.271173565
115 RY*(14)C2 s(1.40%)p23.11(32.31%)d47.43(66.30%) 0.000040965 - 2.342576337
116 RY*(15)C2 s(36.43%)p0.81(29.43%)d0.94(34.14%) 0.000050924 - 2.160837872
117 RY*(16)C2 s(5.23%)p4.14(21.67%)d13.98(73.10%) 0.000022751 - 2.792370417
118 RY*(17)C2 s(0.81%)p71.10(57.59%)d51.36(41.60%) 0.000013289 - 1.917929844
119 RY*(18)C2 s(92.65%)p0.03(3.12%)d0.05(4.23%) 0.000003161 - 20.535331403
120 RY*(19)C2 s(3.11%)p20.01(62.19%)d11.16(34.70%) 0.000002163 - 2.722314094
121 RY*(20)C2 s(0.27%)p26.21(7.11%)d99.99(92.62%) 0.000002069 - 3.242569876
122 RY*(21)C2 s(1.02%)p79.86(81.77%)d16.81(17.21%) 0.000004852 - 2.623722305
123 RY*(22)C2 s(2.54%)p32.23(81.99%)d6.08(15.47%) 0.000006629 - 2.604950706
124 RY*(1)C3 s(0.69%)p99.99(91.51%)d11.30(7.80%) 0.007785593 - 1.199743187
125 RY*(2)C3 s(0.08%)p99.99(96.72%)d39.13(3.20%) 0.004892982 - 0.864192090
126 RY*(3)C3 s(0.80%)p99.99(95.17%)d5.08(4.04%) 0.002010960 - 1.180257269
127 RY*(4)C3 s(0.23%)p99.99(23.52%)d99.99(76.25%) 0.001211856 - 2.524437461
128 RY*(5)C3 s(54.21%)p0.09(4.95%)d0.75(40.83%) 0.001016702 - 1.254765218
129 RY*(6)C3 s(10.95%)p1.15(12.64%)d6.98(76.41%) 0.000791163 - 2.060627294
130 RY*(7)C3 s(20.68%)p0.30(6.27%)d3.53(73.05%) 0.000533497 - 2.415250760
131 RY*(8)C3 s(20.88%)p0.45(9.45%)d3.34(69.67%) 0.000365708 - 1.904747161
132 RY*(9)C3 s(2.73%)p0.26(0.70%)d35.32(96.57%) 0.000335985 - 1.991814584
133 RY*(10)C3 s(4.91%)p8.95(43.91%)d10.43(51.18%) 0.000213217 - 1.802769240
134 RY*(11)C3 s(50.05%)p0.41(20.62%)d0.59(29.34%) 0.000149484 - 2.571773348
135 RY*(12)C3 s(3.15%)p7.37(23.24%)d23.36(73.61%) 0.000104959 - 2.675576556
136 RY*(13)C3 s(17.92%)p1.87(33.51%)d2.71(48.57%) 0.000064292 - 2.401575339
137 RY*(14)C3 s(9.19%)p7.29(67.00%)d2.59(23.82%) 0.000061162 - 3.024015266
138 RY*(15)C3 s(1.98%)p33.66(66.70%)d15.80(31.32%) 0.000042963 - 2.616612710
139 RY*(16)C3 s(2.09%)p44.07(92.30%)d2.67(5.60%) 0.000037148 - 2.685152623
140 RY*(17)C3 s(3.15%)p13.96(43.93%)d16.81(52.92%) 0.000031694 - 2.941442398
141 RY*(18)C3 s(0.37%)p93.17(34.14%)d99.99(65.50%) 0.000004255 - 1.792022596
142 RY*(19)C3 s(0.62%)p99.99(92.93%)d10.50(6.46%) 0.000003043 - 2.928082841
143 RY*(20)C3 s(0.73%)p40.72(29.64%)d95.66(69.63%) 0.000003764 - 2.778579414
144 RY*(21)C3 s(93.69%)p0.03(3.21%)d0.03(3.11%) 0.000004285 - 18.739871396
145 RY*(22)C3 s(1.00%)p8.06(8.09%)d90.54(90.90%) 0.000008523 - 2.738733124
146 RY*(1)C4 s(1.65%)p55.22(91.12%)d4.38(7.23%) 0.006481427 - 1.122767599
147 RY*(2)C4 s(0.82%)p99.99(98.06%)d1.38(1.12%) 0.003279613 - 0.978046808
148 RY*(3)C4 s(2.46%)p34.67(85.25%)d5.00(12.29%) 0.001198451 - 0.675761849
149 RY*(4)C4 s(59.84%)p0.21(12.43%)d0.46(27.73%) 0.001034167 - 1.378910177
150 RY*(5)C4 s(24.42%)p0.19(4.58%)d2.91(71.01%) 0.000749360 - 1.462033215
151 RY*(6)C4 s(1.62%)p13.53(21.87%)d47.32(76.51%) 0.000519541 - 1.902386587
152 RY*(7)C4 s(2.92%)p3.22(9.39%)d30.06(87.69%) 0.000309887 - 1.921499045
153 RY*(8)C4 s(26.51%)p2.27(60.10%)d0.50(13.39%) 0.000222860 - 2.551439071
154 RY*(9)C4 s(5.20%)p8.30(43.17%)d9.92(51.62%) 0.000201185 - 2.298526526
155 RY*(10)C4 s(11.57%)p0.92(10.67%)d6.72(77.77%) 0.000118895 - 1.553205612
156 RY*(11)C4 s(5.46%)p8.14(44.40%)d9.19(50.14%) 0.000069008 - 1.874440941
157 RY*(12)C4 s(1.70%)p48.26(82.22%)d9.44(16.08%) 0.000050572 - 0.865988150
158 RY*(13)C4 s(4.73%)p10.20(48.27%)d9.93(47.00%) 0.000045757 - 1.345268973
159 RY*(14)C4 s(45.42%)p0.66(29.86%)d0.54(24.72%) 0.000019913 - 1.256834025
160 RY*(15)C4 s(0.59%)p74.70(44.16%)d93.46(55.25%) 0.000023122 - 2.577385977
161 RY*(16)C4 s(15.26%)p5.25(80.03%)d0.31(4.71%) 0.000024212 - 5.973525565
162 RY*(17)C4 s(1.98%)p47.12(93.54%)d2.26(4.48%) 0.000004131 - 3.207660352
163 RY*(18)C4 s(0.73%)p2.67(1.95%)d99.99(97.32%) 0.000002138 - 3.434536015
164 RY*(19)C4 s(80.70%)p0.22(18.12%)d0.01(1.18%) 0.000002981 - 17.946435659
165 RY*(20)C4 s(1.70%)p7.67(13.05%)d50.06(85.24%) 0.000003524 - 3.632090651
166 RY*(21)C4 s(1.25%)p5.45(6.81%)d73.56(91.94%) 0.000010977 - 1.765732608
167 RY*(22)C4 s(3.59%)p0.33(1.17%)d26.53(95.24%) 0.000001442 - 3.409415620
168 RY*(1)C5 s(0.79%)p99.99(92.06%)d9.09(7.15%) 0.007044382 - 1.003009351
169 RY*(2)C5 s(0.01%)p99.99(91.96%)d99.99(8.03%) 0.005984164 - 0.685748040
170 RY*(3)C5 s(0.03%)p99.99(45.58%)d99.99(54.40%) 0.002617890 - 0.764729825
171 RY*(4)C5 s(51.44%)p0.03(1.52%)d0.91(47.03%) 0.000712629 - 1.204228188
172 RY*(5)C5 s(0.20%)p99.99(20.25%)d99.99(79.54%) 0.000630697 - 1.807960486
173 RY*(6)C5 s(3.52%)p1.24(4.38%)d26.13(92.10%) 0.000578504 - 2.276642775
174 RY*(7)C5 s(6.78%)p1.59(10.80%)d12.15(82.42%) 0.000422878 - 2.253134190
175 RY*(8)C5 s(0.03%)p99.99(40.82%)d99.99(59.15%) 0.000325807 - 2.298056571
176 RY*(9)C5 s(15.74%)p1.50(23.60%)d3.85(60.66%) 0.000167149 - 1.833340466
177 RY*(10)C5 s(29.01%)p1.37(39.67%)d1.08(31.32%) 0.000141228 - 1.321034236
178 RY*(11)C5 s(18.27%)p2.17(39.62%)d2.31(42.12%) 0.000102308 - 2.722041111
179 RY*(12)C5 s(41.64%)p1.10(45.73%)d0.30(12.62%) 0.000064300 - 2.467356104
180 RY*(13)C5 s(8.37%)p9.32(78.00%)d1.63(13.63%) 0.000045543 - 3.100957857
181 RY*(14)C5 s(4.61%)p12.60(58.08%)d8.10(37.31%) 0.000029985 - 2.872400171
182 RY*(15)C5 s(13.17%)p3.26(42.99%)d3.33(43.84%) 0.000015991 - 2.196504243
183 RY*(16)C5 s(6.84%)p12.28(83.96%)d1.35(9.20%) 0.000017222 - 2.279246007
184 RY*(17)C5 s(0.77%)p83.41(64.18%)d45.55(35.05%) 0.000010197 - 1.638534008
185 RY*(18)C5 s(0.42%)p15.34(6.43%)d99.99(93.15%) 0.000004741 - 2.854124497
186 RY*(19)C5 s(4.66%)p19.88(92.64%)d0.58(2.70%) 0.000007743 - 2.618274201
187 RY*(20)C5 s(90.07%)p0.07(6.11%)d0.04(3.81%) 0.000002107 - 19.247714800
188 RY*(21)C5 s(1.03%)p7.45(7.70%)d88.24(91.26%) 0.000004302 - 2.661118016
189 RY*(22)C5 s(2.76%)p1.57(4.34%)d33.61(92.90%) 0.000003431 - 2.682090322
190 RY*(1)C6 s(0.64%)p99.99(91.77%)d11.82(7.59%) 0.006329769 - 1.154267208
191 RY*(2)C6 s(0.35%)p99.99(98.21%)d4.16(1.44%) 0.002847761 - 1.008262339
192 RY*(3)C6 s(0.93%)p89.95(84.02%)d16.11(15.05%) 0.001344456 - 0.633247869
193 RY*(4)C6 s(63.12%)p0.10(6.46%)d0.48(30.42%) 0.000928863 - 1.472040414
194 RY*(5)C6 s(13.78%)p1.27(17.48%)d4.99(68.74%) 0.000663097 - 1.584745949
195 RY*(6)C6 s(0.13%)p44.11(5.93%)d99.99(93.93%) 0.000367938 - 2.427028080
196 RY*(7)C6 s(34.32%)p1.04(35.55%)d0.88(30.13%) 0.000275856 - 2.051124713
197 RY*(8)C6 s(0.18%)p99.99(29.10%)d99.99(70.71%) 0.000160699 - 1.277245843
198 RY*(9)C6 s(6.14%)p11.98(73.55%)d3.31(20.31%) 0.000110835 - 2.328707315
199 RY*(10)C6 s(11.17%)p5.27(58.79%)d2.69(30.04%) 0.000062372 - 2.603960080
200 RY*(11)C6 s(9.05%)p1.73(15.70%)d8.31(75.25%) 0.000058533 - 1.663164662
201 RY*(12)C6 s(8.32%)p6.62(55.04%)d4.41(36.65%) 0.000028436 - 1.379039330
202 RY*(13)C6 s(24.42%)p0.55(13.53%)d2.54(62.04%) 0.000009201 - 1.829075189
203 RY*(14)C6 s(2.54%)p4.42(11.22%)d33.93(86.23%) 0.000001867 - 3.095082765
204 RY*(15)C6 s(1.60%)p33.11(52.93%)d28.45(45.47%) 0.000006308 - 2.673601727
205 RY*(16)C6 s(0.64%)p8.00(5.14%)d99.99(94.21%) 0.000002043 - 2.830112213
206 RY*(17)C6 s(94.22%)p0.02(2.23%)d0.04(3.55%) 0.000002271 - 20.402482153
207 RY*(18)C6 s(18.91%)p0.12(2.21%)d4.17(78.88%) 0.000006958 - 2.473240494
208 RY*(19)C6 s(7.12%)p9.02(64.19%)d4.03(28.69%) 0.000002749 - 2.839464887
209 RY*(20)C6 s(0.52%)p99.99(81.82%)d33.68(17.65%) 0.000002611 - 0.497472018
210 RY*(21)C6 s(0.45%)p99.99(94.17%)d12.08(5.38%) 0.000000845 - 2.737658748
211 RY*(22)C6 s(1.56%)p0.75(1.17%)d62.21(97.27%) 0.000001143 - 2.942351369
212 RY*(1)C7 s(0.32%)p99.99(87.95%)d36.45(11.73%) 0.006540007 - 1.222859569
213 RY*(2)C7 s(0.10%)p99.99(99.54%)d3.56(0.36%) 0.002192752 - 1.368922086
214 RY*(3)C7 s(0.19%)p99.99(73.14%)d99.99(26.67%) 0.000811715 - 0.631967693
215 RY*(4)C7 s(50.38%)p0.23(11.80%)d0.75(37.82%) 0.000642308 - 1.978864011
216 RY*(5)C7 s(8.04%)p3.85(30.97%)d7.59(60.99%) 0.000587520 - 1.705544057
217 RY*(6)C7 s(0.07%)p58.16(4.06%)d99.99(95.87%) 0.000409729 - 2.550340265
218 RY*(7)C7 s(47.45%)p0.23(10.72%)d0.88(41.83%) 0.000190103 - 2.182765938
219 RY*(8)C7 s(5.36%)p3.49(18.71%)d14.17(75.93%) 0.000130828 - 1.842965401
220 RY*(9)C7 s(37.74%)p0.72(27.26%)d0.93(34.99%) 0.000069072 - 1.437591179
221 RY*(10)C7 s(2.23%)p32.12(71.73%)d11.66(26.03%) 0.000073238 - 1.915108397
222 RY*(11)C7 s(3.59%)p15.71(56.34%)d11.17(40.08%) 0.000046447 - 1.625311663
223 RY*(12)C7 s(5.37%)p3.68(19.77%)d13.95(74.86%) 0.000029012 - 3.517506622
224 RY*(13)C7 s(6.24%)p9.41(58.74%)d5.61(35.01%) 0.000033402 - 1.814369960
225 RY*(14)C7 s(9.36%)p7.75(72.57%)d1.93(18.07%) 0.000005716 - 2.454279408
226 RY*(15)C7 s(4.07%)p13.13(53.38%)d10.46(42.55%) 0.000004063 - 1.328038789
227 RY*(16)C7 s(0.11%)p63.93(6.83%)d99.99(93.07%) 0.000008138 - 1.684976638
228 RY*(17)C7 s(0.01%)p99.99(83.71%)d99.99(16.28%) 0.000002428 - 0.482738973
229 RY*(18)C7 s(0.13%)p24.17(3.25%)d99.99(96.62%) 0.000000808 - 3.348625795
230 RY*(19)C7 s(18.81%)p0.45(8.51%)d3.86(72.68%) 0.000010088 - 2.761713048
231 RY*(20)C7 s(0.71%)p99.99(96.69%)d3.66(2.60%) 0.000003322 - 2.796352407
232 RY*(21)C7 s(97.14%)p0.01(1.46%)d0.01(1.41%) 0.000003274 - 19.949709021
233 RY*(22)C7 s(2.72%)p1.11(3.03%)d34.68(94.25%) 0.000000528 - 3.245829999
234 RY*(1)C8 s(0.24%)p99.99(91.98%)d32.68(7.78%) 0.005743610 - 1.344383926
235 RY*(2)C8 s(0.43%)p99.99(96.12%)d8.04(3.45%) 0.002075924 - 1.270093457
236 RY*(3)C8 s(0.18%)p99.99(82.91%)d95.56(16.91%) 0.001015219 - 0.544597379
237 RY*(4)C8 s(23.26%)p0.67(15.52%)d2.63(61.21%) 0.000771482 - 1.944740614
238 RY*(5)C8 s(30.70%)p1.12(34.25%)d1.14(35.05%) 0.000577288 - 1.721629351
239 RY*(6)C8 s(4.14%)p3.51(14.53%)d19.63(81.32%) 0.000422702 - 2.326334658
240 RY*(7)C8 s(25.39%)p0.53(13.53%)d2.41(61.09%) 0.000310572 - 1.821337997
241 RY*(8)C8 s(24.83%)p1.27(31.55%)d1.76(43.62%) 0.000191243 - 2.120753875
242 RY*(9)C8 s(61.13%)p0.25(15.00%)d0.39(23.87%) 0.000115841 - 1.007506026
243 RY*(10)C8 s(1.57%)p49.07(77.02%)d13.64(21.41%) 0.000105323 - 1.032328104
244 RY*(11)C8 s(7.16%)p5.26(37.68%)d7.70(55.16%) 0.000076265 - 2.022241944
245 RY*(12)C8 s(8.92%)p3.33(29.70%)d6.88(61.38%) 0.000046806 - 1.257238986
246 RY*(13)C8 s(19.99%)p2.28(45.54%)d1.72(34.47%) 0.000022021 - 6.287766664
247 RY*(14)C8 s(7.43%)p2.25(16.70%)d10.21(75.87%) 0.000007056 - 2.923178222
248 RY*(15)C8 s(1.38%)p48.67(67.28%)d22.67(31.33%) 0.000013907 - 1.196274315
249 RY*(16)C8 s(0.50%)p31.29(15.51%)d99.99(84.00%) 0.000008218 - 3.045012760
250 RY*(17)C8 s(3.40%)p23.02(78.23%)d5.41(18.37%) 0.000007910 - 3.089145515
251 RY*(18)C8 s(3.10%)p3.61(11.22%)d27.59(85.68%) 0.000016716 - 2.653786007
252 RY*(19)C8 s(72.30%)p0.22(15.93%)d0.16(11.77%) 0.000001444 - 16.070549130
253 RY*(20)C8 s(1.25%)p71.41(89.52%)d7.36(9.22%) 0.000004126 - 2.933923513
254 RY*(21)C8 s(1.49%)p6.96(10.36%)d59.24(88.15%) 0.000009219 - 3.416513477
255 RY*(22)C8 s(1.35%)p7.45(10.05%)d65.75(88.61%) 0.000010522 - 2.868521147
256 RY*(1)H9 s(99.79%)p0.00(0.21%) 0.000607594 - 1.369056236
257 RY*(2)H9 s(4.66%)p20.47(95.34%) 0.000223430 - 1.961266579
258 RY*(3)H9 s(75.50%)p0.32(24.50%) 0.000147709 - 2.163741181
259 RY*(4)H9 s(8.98%)p10.13(91.02%) 0.000049600 - 2.535947724
260 RY*(5)H9 s(11.11%)p8.00(88.89%) 0.000038861 - 2.572304020
261 RY*(1)H10 s(99.46%)p0.01(0.54%) 0.000594916 - 1.103434540
262 RY*(2)H10 s(0.64%)p99.99(99.36%) 0.000207498 - 1.910561172
263 RY*(3)H10 s(91.27%)p0.10(8.73%) 0.000169323 - 2.132353810
264 RY*(4)H10 s(0.03%)p99.99(99.97%) 0.000056463 - 2.552686904
265 RY*(5)H10 s(8.64%)p10.57(91.36%) 0.000041353 - 2.672338121
266 RY*(1)H11 s(98.94%)p0.01(1.06%) 0.000773573 - 1.154867234
267 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000226586 - 1.907351594
268 RY*(3)H11 s(89.23%)p0.12(10.77%) 0.000202765 - 2.145717754
269 RY*(4)H11 s(0.63%)p99.99(99.37%) 0.000064307 - 2.550802248
270 RY*(5)H11 s(11.23%)p7.90(88.77%) 0.000031699 - 2.593361890
271 RY*(1)Br12 s(0.02%)p99.99(28.67%)d99.99(71.31%) 0.003070697 - 0.602682174
272 RY*(2)Br12 s(0.14%)p99.99(76.86%)d99.99(23.00%) 0.001288896 - 0.660149396
273 RY*(3)Br12 s(16.14%)p4.34(70.09%)d0.85(13.76%) 0.000726103 - 0.570017826
274 RY*(4)Br12 s(60.37%)p0.14(8.67%)d0.51(30.96%) 0.000179435 - 0.795528369
275 RY*(5)Br12 s(1.04%)p5.60(5.82%)d89.67(93.14%) 0.000150546 - 0.455401272
276 RY*(6)Br12 s(0.82%)p76.28(62.40%)d44.96(36.78%) 0.000096325 - 0.628306193
277 RY*(7)Br12 s(17.60%)p2.15(37.88%)d2.53(44.53%) 0.000055388 - 0.743818580
278 RY*(8)Br12 s(0.47%)p99.99(99.24%)d0.63(0.29%) 0.000009390 - 2.183449464
279 RY*(9)Br12 s(3.27%)p7.97(26.04%)d21.65(70.70%) 0.000016358 - 2.073398273
280 RY*(10)Br12 s(8.74%)p5.69(49.73%)d4.75(41.53%) 0.000013182 - 0.963168867
281 RY*(11)Br12 s(2.20%)p36.94(81.33%)d7.48(16.47%) 0.000014660 - 0.607928356
282 RY*(12)Br12 s(12.94%)p4.14(53.53%)d2.59(33.52%) 0.000006036 - 0.701921149
283 RY*(13)Br12 s(0.21%)p99.99(98.93%)d4.14(0.86%) 0.000005449 - 2.145513952
284 RY*(14)Br12 s(0.05%)p99.99(99.22%)d15.65(0.73%) 0.000000373 - 11.969005395
285 RY*(15)Br12 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 285.068205187
286 RY*(16)Br12 s(97.35%)p0.01(1.25%)d0.01(1.40%) 0.000001347 - 14.724886003
287 RY*(17)Br12 s(99.99%)p0.00(0.00%)d0.00(0.01%) 0.000000087 - 103.394108639
288 RY*(18)Br12 s(0.19%)p99.99(98.39%)d7.37(1.42%) 0.000001660 - 2.040090838
289 RY*(19)Br12 s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.000000140 - 12.037570894
290 RY*(20)Br12 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 285.042318757
291 RY*(21)Br12 s(3.10%)p16.50(51.15%)d14.76(45.75%) 0.000007748 - 0.903925539
292 RY*(22)Br12 s(2.12%)p2.21(4.68%)d44.03(93.20%) 0.000001838 - 1.704382802
293 RY*(23)Br12 s(0.30%)p5.01(1.51%)d99.99(98.19%) 0.000000920 - 5.969297050
294 RY*(24)Br12 s(0.06%)p99.99(96.57%)d54.06(3.37%) 0.000000634 - 11.785087373
295 RY*(25)Br12 s(0.45%)p21.15(9.60%)d99.99(89.95%) 0.000000698 - 1.711833710
296 RY*(26)Br12 s(0.04%)p13.53(0.53%)d99.99(99.43%) 0.000000267 - 6.175856307
297 RY*(27)Br12 s(66.26%)p0.30(19.99%)d0.21(13.75%) 0.000004996 - 0.592257612
298 RY*(28)Br12 s(4.31%)p0.62(2.66%)d21.57(93.03%) 0.000000916 - 1.769022011
299 RY*(29)Br12 s(0.02%)p4.64(0.08%)d99.99(99.91%) 0.000000218 - 6.195115901
300 RY*(30)Br12 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000003 - 285.123038444
301 RY*(31)Br12 s(0.59%)p9.30(5.52%)d99.99(93.88%) 0.000005134 - 1.723397834
302 RY*(32)Br12 s(0.21%)p2.47(0.53%)d99.99(99.26%) 0.000000501 - 6.166074815
303 RY*(33)Br12 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 956.826775055
304 RY*(34)Br12 s(0.64%)p14.24(9.11%)d99.99(90.25%) 0.000001117 - 1.761272255
305 RY*(35)Br12 s(0.16%)p2.62(0.42%)d99.99(99.41%) 0.000000212 - 6.090188433
306 RY*(1)H13 s(99.54%)p0.00(0.46%) 0.000782940 - 1.309394828
307 RY*(2)H13 s(6.22%)p15.07(93.78%) 0.000235799 - 1.967661829
308 RY*(3)H13 s(79.19%)p0.26(20.81%) 0.000174048 - 2.148544017
309 RY*(4)H13 s(0.15%)p99.99(99.85%) 0.000065580 - 2.636379271
310 RY*(5)H13 s(14.93%)p5.70(85.07%) 0.000039170 - 2.571001901
311 RY*(1)C14 s(1.70%)p52.98(90.17%)d4.78(8.13%) 0.005616899 - 1.162434617
312 RY*(2)C14 s(1.06%)p83.66(88.31%)d10.08(10.64%) 0.001438681 - 0.871036220
313 RY*(3)C14 s(0.66%)p99.99(90.22%)d13.88(9.12%) 0.001296688 - 1.026337211
314 RY*(4)C14 s(16.40%)p2.42(39.69%)d2.68(43.91%) 0.000618206 - 1.646298096
315 RY*(5)C14 s(22.21%)p0.86(19.17%)d2.64(58.61%) 0.000409777 - 1.794326954
316 RY*(6)C14 s(40.05%)p0.67(26.90%)d0.83(33.05%) 0.000366825 - 1.943910873
317 RY*(7)C14 s(22.60%)p0.92(20.78%)d2.51(56.63%) 0.000150479 - 1.755973869
318 RY*(8)C14 s(30.35%)p1.14(34.48%)d1.16(35.17%) 0.000121576 - 1.690968120
319 RY*(9)C14 s(8.15%)p5.01(40.81%)d6.26(51.04%) 0.000098961 - 2.047766717
320 RY*(10)C14 s(3.76%)p20.09(75.47%)d5.53(20.77%) 0.000054283 - 1.875178887
321 RY*(11)C14 s(11.92%)p2.19(26.07%)d5.20(62.02%) 0.000057970 - 2.135884317
322 RY*(12)C14 s(15.10%)p2.53(38.15%)d3.10(46.75%) 0.000029175 - 2.018196342
323 RY*(13)C14 s(8.87%)p2.91(25.83%)d7.36(65.30%) 0.000036692 - 1.555633629
324 RY*(14)C14 s(1.03%)p72.87(74.72%)d23.66(24.26%) 0.000001878 - 2.898466945
325 RY*(15)C14 s(2.36%)p6.59(15.55%)d34.81(82.10%) 0.000004837 - 2.798436875
326 RY*(16)C14 s(6.83%)p1.65(11.27%)d11.99(81.90%) 0.000003386 - 2.740445400
327 RY*(17)C14 s(0.15%)p99.99(67.92%)d99.99(31.93%) 0.000004235 - 1.379818954
328 RY*(18)C14 s(3.37%)p0.70(2.36%)d28.01(94.28%) 0.000001187 - 3.209719546
329 RY*(19)C14 s(1.89%)p8.97(16.98%)d42.86(81.13%) 0.000007342 - 1.874902651
330 RY*(20)C14 s(5.36%)p5.09(27.31%)d12.55(67.33%) 0.000002385 - 2.927852150
331 RY*(21)C14 s(4.81%)p12.73(61.31%)d7.04(33.87%) 0.000005921 - 2.558651561
332 RY*(22)C14 s(91.44%)p0.07(6.79%)d0.02(1.76%) 0.000001274 - 20.311556453
333 RY*(1)C15 s(1.23%)p75.68(93.04%)d4.66(5.73%) 0.002401211 - 0.747021970
334 RY*(2)C15 s(0.16%)p99.99(70.27%)d99.99(29.57%) 0.001134139 - 1.002400123
335 RY*(3)C15 s(39.34%)p1.17(45.94%)d0.37(14.72%) 0.000893132 - 1.704428905
336 RY*(4)C15 s(29.70%)p1.21(35.91%)d1.16(34.38%) 0.000289819 - 0.905686624
337 RY*(5)C15 s(11.97%)p3.17(37.88%)d4.19(50.16%) 0.000123419 - 1.434073236
338 RY*(6)C15 s(0.91%)p42.27(38.38%)d66.87(60.72%) 0.000094800 - 1.050760145
339 RY*(7)C15 s(4.56%)p15.69(71.59%)d5.23(23.85%) 0.000061153 - 1.182359917
340 RY*(8)C15 s(7.08%)p10.23(72.40%)d2.90(20.53%) 0.000046248 - 0.863444860
341 RY*(9)C15 s(4.12%)p21.45(88.33%)d1.83(7.55%) 0.000005597 - 2.410098812
342 RY*(10)C15 s(57.07%)p0.59(33.54%)d0.16(9.39%) 0.000012372 - 1.103095674
343 RY*(11)C15 s(1.73%)p33.58(58.24%)d23.08(40.03%) 0.000015342 - 1.738903248
344 RY*(12)C15 s(7.14%)p9.29(66.25%)d3.73(26.61%) 0.000002110 - 2.321291156
345 RY*(13)C15 s(99.30%)p0.01(0.51%)d0.00(0.19%) 0.000000275 - 23.092324844
346 RY*(14)C15 s(0.39%)p3.38(1.33%)d99.99(98.28%) 0.000003109 - 3.278783960
347 RY*(15)C15 s(2.55%)p10.89(27.79%)d27.31(69.66%) 0.000003651 - 2.198344791
348 RY*(16)C15 s(3.57%)p4.24(15.13%)d22.78(81.30%) 0.000003131 - 2.732192809
349 RY*(17)C15 s(13.10%)p1.38(18.11%)d5.25(68.79%) 0.000007353 - 1.410145884
350 RY*(18)C15 s(6.54%)p1.07(7.03%)d13.21(86.43%) 0.000003013 - 2.867093200
351 RY*(19)C15 s(2.64%)p33.47(88.49%)d3.35(8.87%) 0.000006855 - 1.011466999
352 RY*(20)C15 s(0.93%)p5.86(5.46%)d99.99(93.61%) 0.000001272 - 3.347540017
353 RY*(21)C15 s(4.98%)p4.41(21.97%)d14.67(73.05%) 0.000003277 - 1.593759961
354 RY*(22)C15 s(0.92%)p3.10(2.85%)d99.99(96.22%) 0.000001491 - 2.591333714
355 RY*(1)H16 s(95.80%)p0.04(4.20%) 0.000963863 - 0.716471857
356 RY*(2)H16 s(45.81%)p1.18(54.19%) 0.000118485 - 2.051806949
357 RY*(3)H16 s(1.96%)p50.02(98.04%) 0.000095594 - 1.947130654
358 RY*(4)H16 s(51.95%)p0.92(48.05%) 0.000064328 - 2.153915389
359 RY*(5)H16 s(4.50%)p21.22(95.50%) 0.000028976 - 2.772559080
360 RY*(1)H17 s(95.76%)p0.04(4.24%) 0.000994140 - 0.695493961
361 RY*(2)H17 s(49.17%)p1.03(50.83%) 0.000123236 - 2.051866515
362 RY*(3)H17 s(2.05%)p47.73(97.95%) 0.000103642 - 1.967049285
363 RY*(4)H17 s(44.80%)p1.23(55.20%) 0.000070060 - 2.180422344
364 RY*(5)H17 s(8.25%)p11.13(91.75%) 0.000027764 - 2.783990790
365 RY*(1)H18 s(96.26%)p0.04(3.74%) 0.000974763 - 0.851354655
366 RY*(2)H18 s(15.20%)p5.58(84.80%) 0.000125881 - 2.088048500
367 RY*(3)H18 s(24.97%)p3.01(75.03%) 0.000104589 - 2.002762953
368 RY*(4)H18 s(59.23%)p0.69(40.77%) 0.000091434 - 2.175463801
369 RY*(5)H18 s(4.38%)p21.84(95.62%) 0.000040345 - 2.687112601
370 RY*(1)H19 s(99.54%)p0.00(0.46%) 0.000973442 - 1.110334331
371 RY*(2)H19 s(1.54%)p63.81(98.46%) 0.000197427 - 1.963812153
372 RY*(3)H19 s(90.22%)p0.11(9.78%) 0.000142162 - 2.118801607
373 RY*(4)H19 s(0.73%)p99.99(99.27%) 0.000044219 - 2.557897536
374 RY*(5)H19 s(8.02%)p11.47(91.98%) 0.000045142 - 2.621279811
375 RY*(1)H20 s(97.96%)p0.02(2.04%) 0.001077362 - 0.805525067
376 RY*(2)H20 s(73.95%)p0.35(26.05%) 0.000092484 - 2.137134015
377 RY*(3)H20 s(17.88%)p4.59(82.12%) 0.000089851 - 2.188251645
378 RY*(4)H20 s(0.76%)p99.99(99.24%) 0.000091927 - 2.084140733
379 RY*(5)H20 s(9.47%)p9.56(90.53%) 0.000030188 - 2.545812916
380 RY*(1)H21 s(99.22%)p0.01(0.78%) 0.000992622 - 0.658788743
381 RY*(2)H21 s(55.20%)p0.81(44.80%) 0.000143098 - 2.070455396
382 RY*(3)H21 s(3.49%)p27.69(96.51%) 0.000107292 - 2.075531607
383 RY*(4)H21 s(41.23%)p1.43(58.77%) 0.000075173 - 2.135993659
384 RY*(5)H21 s(0.89%)p99.99(99.11%) 0.000047118 - 2.829945136
385 RY*(1)H22 s(98.52%)p0.02(1.48%) 0.001058327 - 0.733390020
386 RY*(2)H22 s(45.06%)p1.22(54.94%) 0.000142663 - 2.054615888
387 RY*(3)H22 s(0.69%)p99.99(99.31%) 0.000094633 - 1.986207352
388 RY*(4)H22 s(55.25%)p0.81(44.75%) 0.000056236 - 2.216769682
389 RY*(5)H22 s(0.50%)p99.99(99.50%) 0.000048293 - 2.811282737

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 390, 391 1.972825743 - -0.621917856
2 BD(1)C1-H20 392, 393 1.987212197 - -0.502502763
3 BD(1)C1-H21 394, 395 1.977750703 - -0.501118604
4 BD(1)C1-H22 396, 397 1.978984535 - -0.498419206
5 BD(1)C2-C3 398, 399 1.965004298 - -0.636795259
6 BD(1)C2-C14 400, 401 1.977632615 - -0.735229977
7 BD(2)C2-C14 402, 403 1.933304021 - -0.273527912
8 BD(1)C3-C4 404, 405 1.960189089 - -0.698312512
9 BD(2)C3-C4 406, 407 1.643888830 - -0.257609978
10 BD(1)C3-C8 408, 409 1.970152113 - -0.698630378
11 BD(1)C4-C5 410, 411 1.978455592 - -0.735176300
12 BD(1)C4-H13 412, 413 1.976567919 - -0.523401060
13 BD(1)C5-C6 414, 415 1.979165033 - -0.735954799
14 BD(2)C5-C6 416, 417 1.684804631 - -0.276131181
15 BD(1)C5-Br12 418, 419 1.983519688 - -0.644315038
16 BD(1)C6-C7 420, 421 1.968522071 - -0.706549887
17 BD(1)C6-H11 422, 423 1.977699795 - -0.528294697
18 BD(1)C7-C8 424, 425 1.977823765 - -0.708412830
19 BD(2)C7-C8 426, 427 1.666964234 - -0.260799891
20 BD(1)C7-H10 428, 429 1.977945029 - -0.524856895
21 BD(1)C8-H9 430, 431 1.978047236 - -0.521924992
22 BD(1)C14-C15 432, 433 1.985098243 - -0.632363168
23 BD(1)C14-H19 434, 435 1.972422235 - -0.501245737
24 BD(1)C15-H16 436, 437 1.978077164 - -0.496254602
25 BD(1)C15-H17 438, 439 1.976712390 - -0.496975618
26 BD(1)C15-H18 440, 441 1.987128918 - -0.501566754
27 CR(1)C1 442 1.999281084 - -10.026319054
28 CR(1)C2 443 1.998902564 - -10.036655879
29 CR(1)C3 444 1.998942702 - -10.046170248
30 CR(1)C4 445 1.998841544 - -10.033747194
31 CR(1)C5 446 1.998572945 - -10.102457496
32 CR(1)C6 447 1.998930838 - -10.036925742
33 CR(1)C7 448 1.999147957 - -10.042146003
34 CR(1)C8 449 1.999042988 - -10.035296287
35 CR(1)Br12 450 1.999999997 - -481.308153535
36 CR(2)Br12 451 1.999999893 - -60.729204978
37 CR(3)Br12 452 1.999768845 - -11.547130111
38 CR(4)Br12 453 1.999999784 - -56.044515035
39 CR(5)Br12 454 1.999892028 - -6.754354953
40 CR(6)Br12 455 1.999999849 - -56.042757649
41 CR(7)Br12 456 1.999953755 - -6.750098548
42 CR(8)Br12 457 1.999999939 - -56.041941489
43 CR(9)Br12 458 1.999987408 - -6.748140714
44 CR(10)Br12 459 1.999791658 - -2.627687318
45 CR(11)Br12 460 1.999936518 - -2.625629764
46 CR(12)Br12 461 1.999960883 - -2.621038525
47 CR(13)Br12 462 1.999884821 - -2.627760970
48 CR(14)Br12 463 1.999905869 - -2.621819911
49 CR(1)C14 464 1.998948111 - -10.027225707
50 CR(1)C15 465 1.999327934 - -10.024254875
51 LP(1)Br12 466 1.993437453 - -0.990405035
52 LP(2)Br12 467 1.976794265 - -0.297500009
53 LP(3)Br12 468 1.939648072 - -0.296486345
54 RY*(1)C1 469 0.002902590 - 0.752244860
55 RY*(2)C1 470 0.000800185 - 1.178583805
56 RY*(3)C1 471 0.000478761 - 1.008117961
57 RY*(4)C1 472 0.000417252 - 1.615408747
58 RY*(5)C1 473 0.000212608 - 1.364402793
59 RY*(6)C1 474 0.000097041 - 1.442925601
60 RY*(7)C1 475 0.000055120 - 0.670539401
61 RY*(8)C1 476 0.000040205 - 1.059170837
62 RY*(9)C1 477 0.000039097 - 1.238926364
63 RY*(10)C1 478 0.000026184 - 1.914218712
64 RY*(11)C1 479 0.000025695 - 1.553940217
65 RY*(12)C1 480 0.000004478 - 2.314414698
66 RY*(13)C1 481 0.000006948 - 1.511276232
67 RY*(14)C1 482 0.000002670 - 3.110807973
68 RY*(15)C1 483 0.000005308 - 1.628711077
69 RY*(16)C1 484 0.000010693 - 0.866801034
70 RY*(17)C1 485 0.000003049 - 2.881723557
71 RY*(18)C1 486 0.000000450 - 3.415052122
72 RY*(19)C1 487 0.000000423 - 22.645026008
73 RY*(20)C1 488 0.000002780 - 2.785723800
74 RY*(21)C1 489 0.000000586 - 3.406558351
75 RY*(22)C1 490 0.000002251 - 2.541215546
76 RY*(1)C2 491 0.006802893 - 0.885652945
77 RY*(2)C2 492 0.004666341 - 1.030724597
78 RY*(3)C2 493 0.002230433 - 1.080406565
79 RY*(4)C2 494 0.000964300 - 2.470731518
80 RY*(5)C2 495 0.000651049 - 1.797135810
81 RY*(6)C2 496 0.000415050 - 0.997185401
82 RY*(7)C2 497 0.000356707 - 2.105515269
83 RY*(8)C2 498 0.000285892 - 1.850545102
84 RY*(9)C2 499 0.000240016 - 2.345388706
85 RY*(10)C2 500 0.000178986 - 2.039096100
86 RY*(11)C2 501 0.000136690 - 2.502228003
87 RY*(12)C2 502 0.000056077 - 2.149081247
88 RY*(13)C2 503 0.000056341 - 2.271173565
89 RY*(14)C2 504 0.000040965 - 2.342576337
90 RY*(15)C2 505 0.000050924 - 2.160837872
91 RY*(16)C2 506 0.000022751 - 2.792370417
92 RY*(17)C2 507 0.000013289 - 1.917929844
93 RY*(18)C2 508 0.000003161 - 20.535331403
94 RY*(19)C2 509 0.000002163 - 2.722314094
95 RY*(20)C2 510 0.000002069 - 3.242569876
96 RY*(21)C2 511 0.000004852 - 2.623722305
97 RY*(22)C2 512 0.000006629 - 2.604950706
98 RY*(1)C3 513 0.007785593 - 1.199743187
99 RY*(2)C3 514 0.004892982 - 0.864192090
100 RY*(3)C3 515 0.002010960 - 1.180257269
101 RY*(4)C3 516 0.001211856 - 2.524437461
102 RY*(5)C3 517 0.001016702 - 1.254765218
103 RY*(6)C3 518 0.000791163 - 2.060627294
104 RY*(7)C3 519 0.000533497 - 2.415250760
105 RY*(8)C3 520 0.000365708 - 1.904747161
106 RY*(9)C3 521 0.000335985 - 1.991814584
107 RY*(10)C3 522 0.000213217 - 1.802769240
108 RY*(11)C3 523 0.000149484 - 2.571773348
109 RY*(12)C3 524 0.000104959 - 2.675576556
110 RY*(13)C3 525 0.000064292 - 2.401575339
111 RY*(14)C3 526 0.000061162 - 3.024015266
112 RY*(15)C3 527 0.000042963 - 2.616612710
113 RY*(16)C3 528 0.000037148 - 2.685152623
114 RY*(17)C3 529 0.000031694 - 2.941442398
115 RY*(18)C3 530 0.000004255 - 1.792022596
116 RY*(19)C3 531 0.000003043 - 2.928082841
117 RY*(20)C3 532 0.000003764 - 2.778579414
118 RY*(21)C3 533 0.000004285 - 18.739871396
119 RY*(22)C3 534 0.000008523 - 2.738733124
120 RY*(1)C4 535 0.006481427 - 1.122767599
121 RY*(2)C4 536 0.003279613 - 0.978046808
122 RY*(3)C4 537 0.001198451 - 0.675761849
123 RY*(4)C4 538 0.001034167 - 1.378910177
124 RY*(5)C4 539 0.000749360 - 1.462033215
125 RY*(6)C4 540 0.000519541 - 1.902386587
126 RY*(7)C4 541 0.000309887 - 1.921499045
127 RY*(8)C4 542 0.000222860 - 2.551439071
128 RY*(9)C4 543 0.000201185 - 2.298526526
129 RY*(10)C4 544 0.000118895 - 1.553205612
130 RY*(11)C4 545 0.000069008 - 1.874440941
131 RY*(12)C4 546 0.000050572 - 0.865988150
132 RY*(13)C4 547 0.000045757 - 1.345268973
133 RY*(14)C4 548 0.000019913 - 1.256834025
134 RY*(15)C4 549 0.000023122 - 2.577385977
135 RY*(16)C4 550 0.000024212 - 5.973525565
136 RY*(17)C4 551 0.000004131 - 3.207660352
137 RY*(18)C4 552 0.000002138 - 3.434536015
138 RY*(19)C4 553 0.000002981 - 17.946435659
139 RY*(20)C4 554 0.000003524 - 3.632090651
140 RY*(21)C4 555 0.000010977 - 1.765732608
141 RY*(22)C4 556 0.000001442 - 3.409415620
142 RY*(1)C5 557 0.007044382 - 1.003009351
143 RY*(2)C5 558 0.005984164 - 0.685748040
144 RY*(3)C5 559 0.002617890 - 0.764729825
145 RY*(4)C5 560 0.000712629 - 1.204228188
146 RY*(5)C5 561 0.000630697 - 1.807960486
147 RY*(6)C5 562 0.000578504 - 2.276642775
148 RY*(7)C5 563 0.000422878 - 2.253134190
149 RY*(8)C5 564 0.000325807 - 2.298056571
150 RY*(9)C5 565 0.000167149 - 1.833340466
151 RY*(10)C5 566 0.000141228 - 1.321034236
152 RY*(11)C5 567 0.000102308 - 2.722041111
153 RY*(12)C5 568 0.000064300 - 2.467356104
154 RY*(13)C5 569 0.000045543 - 3.100957857
155 RY*(14)C5 570 0.000029985 - 2.872400171
156 RY*(15)C5 571 0.000015991 - 2.196504243
157 RY*(16)C5 572 0.000017222 - 2.279246007
158 RY*(17)C5 573 0.000010197 - 1.638534008
159 RY*(18)C5 574 0.000004741 - 2.854124497
160 RY*(19)C5 575 0.000007743 - 2.618274201
161 RY*(20)C5 576 0.000002107 - 19.247714800
162 RY*(21)C5 577 0.000004302 - 2.661118016
163 RY*(22)C5 578 0.000003431 - 2.682090322
164 RY*(1)C6 579 0.006329769 - 1.154267208
165 RY*(2)C6 580 0.002847761 - 1.008262339
166 RY*(3)C6 581 0.001344456 - 0.633247869
167 RY*(4)C6 582 0.000928863 - 1.472040414
168 RY*(5)C6 583 0.000663097 - 1.584745949
169 RY*(6)C6 584 0.000367938 - 2.427028080
170 RY*(7)C6 585 0.000275856 - 2.051124713
171 RY*(8)C6 586 0.000160699 - 1.277245843
172 RY*(9)C6 587 0.000110835 - 2.328707315
173 RY*(10)C6 588 0.000062372 - 2.603960080
174 RY*(11)C6 589 0.000058533 - 1.663164662
175 RY*(12)C6 590 0.000028436 - 1.379039330
176 RY*(13)C6 591 0.000009201 - 1.829075189
177 RY*(14)C6 592 0.000001867 - 3.095082765
178 RY*(15)C6 593 0.000006308 - 2.673601727
179 RY*(16)C6 594 0.000002043 - 2.830112213
180 RY*(17)C6 595 0.000002271 - 20.402482153
181 RY*(18)C6 596 0.000006958 - 2.473240494
182 RY*(19)C6 597 0.000002749 - 2.839464887
183 RY*(20)C6 598 0.000002611 - 0.497472018
184 RY*(21)C6 599 0.000000845 - 2.737658748
185 RY*(22)C6 600 0.000001143 - 2.942351369
186 RY*(1)C7 601 0.006540007 - 1.222859569
187 RY*(2)C7 602 0.002192752 - 1.368922086
188 RY*(3)C7 603 0.000811715 - 0.631967693
189 RY*(4)C7 604 0.000642308 - 1.978864011
190 RY*(5)C7 605 0.000587520 - 1.705544057
191 RY*(6)C7 606 0.000409729 - 2.550340265
192 RY*(7)C7 607 0.000190103 - 2.182765938
193 RY*(8)C7 608 0.000130828 - 1.842965401
194 RY*(9)C7 609 0.000069072 - 1.437591179
195 RY*(10)C7 610 0.000073238 - 1.915108397
196 RY*(11)C7 611 0.000046447 - 1.625311663
197 RY*(12)C7 612 0.000029012 - 3.517506622
198 RY*(13)C7 613 0.000033402 - 1.814369960
199 RY*(14)C7 614 0.000005716 - 2.454279408
200 RY*(15)C7 615 0.000004063 - 1.328038789
201 RY*(16)C7 616 0.000008138 - 1.684976638
202 RY*(17)C7 617 0.000002428 - 0.482738973
203 RY*(18)C7 618 0.000000808 - 3.348625795
204 RY*(19)C7 619 0.000010088 - 2.761713048
205 RY*(20)C7 620 0.000003322 - 2.796352407
206 RY*(21)C7 621 0.000003274 - 19.949709021
207 RY*(22)C7 622 0.000000528 - 3.245829999
208 RY*(1)C8 623 0.005743610 - 1.344383926
209 RY*(2)C8 624 0.002075924 - 1.270093457
210 RY*(3)C8 625 0.001015219 - 0.544597379
211 RY*(4)C8 626 0.000771482 - 1.944740614
212 RY*(5)C8 627 0.000577288 - 1.721629351
213 RY*(6)C8 628 0.000422702 - 2.326334658
214 RY*(7)C8 629 0.000310572 - 1.821337997
215 RY*(8)C8 630 0.000191243 - 2.120753875
216 RY*(9)C8 631 0.000115841 - 1.007506026
217 RY*(10)C8 632 0.000105323 - 1.032328104
218 RY*(11)C8 633 0.000076265 - 2.022241944
219 RY*(12)C8 634 0.000046806 - 1.257238986
220 RY*(13)C8 635 0.000022021 - 6.287766664
221 RY*(14)C8 636 0.000007056 - 2.923178222
222 RY*(15)C8 637 0.000013907 - 1.196274315
223 RY*(16)C8 638 0.000008218 - 3.045012760
224 RY*(17)C8 639 0.000007910 - 3.089145515
225 RY*(18)C8 640 0.000016716 - 2.653786007
226 RY*(19)C8 641 0.000001444 - 16.070549130
227 RY*(20)C8 642 0.000004126 - 2.933923513
228 RY*(21)C8 643 0.000009219 - 3.416513477
229 RY*(22)C8 644 0.000010522 - 2.868521147
230 RY*(1)H9 645 0.000607594 - 1.369056236
231 RY*(2)H9 646 0.000223430 - 1.961266579
232 RY*(3)H9 647 0.000147709 - 2.163741181
233 RY*(4)H9 648 0.000049600 - 2.535947724
234 RY*(5)H9 649 0.000038861 - 2.572304020
235 RY*(1)H10 650 0.000594916 - 1.103434540
236 RY*(2)H10 651 0.000207498 - 1.910561172
237 RY*(3)H10 652 0.000169323 - 2.132353810
238 RY*(4)H10 653 0.000056463 - 2.552686904
239 RY*(5)H10 654 0.000041353 - 2.672338121
240 RY*(1)H11 655 0.000773573 - 1.154867234
241 RY*(2)H11 656 0.000226586 - 1.907351594
242 RY*(3)H11 657 0.000202765 - 2.145717754
243 RY*(4)H11 658 0.000064307 - 2.550802248
244 RY*(5)H11 659 0.000031699 - 2.593361890
245 RY*(1)Br12 660 0.003070697 - 0.602682174
246 RY*(2)Br12 661 0.001288896 - 0.660149396
247 RY*(3)Br12 662 0.000726103 - 0.570017826
248 RY*(4)Br12 663 0.000179435 - 0.795528369
249 RY*(5)Br12 664 0.000150546 - 0.455401272
250 RY*(6)Br12 665 0.000096325 - 0.628306193
251 RY*(7)Br12 666 0.000055388 - 0.743818580
252 RY*(8)Br12 667 0.000009390 - 2.183449464
253 RY*(9)Br12 668 0.000016358 - 2.073398273
254 RY*(10)Br12 669 0.000013182 - 0.963168867
255 RY*(11)Br12 670 0.000014660 - 0.607928356
256 RY*(12)Br12 671 0.000006036 - 0.701921149
257 RY*(13)Br12 672 0.000005449 - 2.145513952
258 RY*(14)Br12 673 0.000000373 - 11.969005395
259 RY*(15)Br12 674 0.000000001 - 285.068205187
260 RY*(16)Br12 675 0.000001347 - 14.724886003
261 RY*(17)Br12 676 0.000000087 - 103.394108639
262 RY*(18)Br12 677 0.000001660 - 2.040090838
263 RY*(19)Br12 678 0.000000140 - 12.037570894
264 RY*(20)Br12 679 0.000000001 - 285.042318757
265 RY*(21)Br12 680 0.000007748 - 0.903925539
266 RY*(22)Br12 681 0.000001838 - 1.704382802
267 RY*(23)Br12 682 0.000000920 - 5.969297050
268 RY*(24)Br12 683 0.000000634 - 11.785087373
269 RY*(25)Br12 684 0.000000698 - 1.711833710
270 RY*(26)Br12 685 0.000000267 - 6.175856307
271 RY*(27)Br12 686 0.000004996 - 0.592257612
272 RY*(28)Br12 687 0.000000916 - 1.769022011
273 RY*(29)Br12 688 0.000000218 - 6.195115901
274 RY*(30)Br12 689 0.000000003 - 285.123038444
275 RY*(31)Br12 690 0.000005134 - 1.723397834
276 RY*(32)Br12 691 0.000000501 - 6.166074815
277 RY*(33)Br12 692 0.000000000 - 956.826775055
278 RY*(34)Br12 693 0.000001117 - 1.761272255
279 RY*(35)Br12 694 0.000000212 - 6.090188433
280 RY*(1)H13 695 0.000782940 - 1.309394828
281 RY*(2)H13 696 0.000235799 - 1.967661829
282 RY*(3)H13 697 0.000174048 - 2.148544017
283 RY*(4)H13 698 0.000065580 - 2.636379271
284 RY*(5)H13 699 0.000039170 - 2.571001901
285 RY*(1)C14 700 0.005616899 - 1.162434617
286 RY*(2)C14 701 0.001438681 - 0.871036220
287 RY*(3)C14 702 0.001296688 - 1.026337211
288 RY*(4)C14 703 0.000618206 - 1.646298096
289 RY*(5)C14 704 0.000409777 - 1.794326954
290 RY*(6)C14 705 0.000366825 - 1.943910873
291 RY*(7)C14 706 0.000150479 - 1.755973869
292 RY*(8)C14 707 0.000121576 - 1.690968120
293 RY*(9)C14 708 0.000098961 - 2.047766717
294 RY*(10)C14 709 0.000054283 - 1.875178887
295 RY*(11)C14 710 0.000057970 - 2.135884317
296 RY*(12)C14 711 0.000029175 - 2.018196342
297 RY*(13)C14 712 0.000036692 - 1.555633629
298 RY*(14)C14 713 0.000001878 - 2.898466945
299 RY*(15)C14 714 0.000004837 - 2.798436875
300 RY*(16)C14 715 0.000003386 - 2.740445400
301 RY*(17)C14 716 0.000004235 - 1.379818954
302 RY*(18)C14 717 0.000001187 - 3.209719546
303 RY*(19)C14 718 0.000007342 - 1.874902651
304 RY*(20)C14 719 0.000002385 - 2.927852150
305 RY*(21)C14 720 0.000005921 - 2.558651561
306 RY*(22)C14 721 0.000001274 - 20.311556453
307 RY*(1)C15 722 0.002401211 - 0.747021970
308 RY*(2)C15 723 0.001134139 - 1.002400123
309 RY*(3)C15 724 0.000893132 - 1.704428905
310 RY*(4)C15 725 0.000289819 - 0.905686624
311 RY*(5)C15 726 0.000123419 - 1.434073236
312 RY*(6)C15 727 0.000094800 - 1.050760145
313 RY*(7)C15 728 0.000061153 - 1.182359917
314 RY*(8)C15 729 0.000046248 - 0.863444860
315 RY*(9)C15 730 0.000005597 - 2.410098812
316 RY*(10)C15 731 0.000012372 - 1.103095674
317 RY*(11)C15 732 0.000015342 - 1.738903248
318 RY*(12)C15 733 0.000002110 - 2.321291156
319 RY*(13)C15 734 0.000000275 - 23.092324844
320 RY*(14)C15 735 0.000003109 - 3.278783960
321 RY*(15)C15 736 0.000003651 - 2.198344791
322 RY*(16)C15 737 0.000003131 - 2.732192809
323 RY*(17)C15 738 0.000007353 - 1.410145884
324 RY*(18)C15 739 0.000003013 - 2.867093200
325 RY*(19)C15 740 0.000006855 - 1.011466999
326 RY*(20)C15 741 0.000001272 - 3.347540017
327 RY*(21)C15 742 0.000003277 - 1.593759961
328 RY*(22)C15 743 0.000001491 - 2.591333714
329 RY*(1)H16 744 0.000963863 - 0.716471857
330 RY*(2)H16 745 0.000118485 - 2.051806949
331 RY*(3)H16 746 0.000095594 - 1.947130654
332 RY*(4)H16 747 0.000064328 - 2.153915389
333 RY*(5)H16 748 0.000028976 - 2.772559080
334 RY*(1)H17 749 0.000994140 - 0.695493961
335 RY*(2)H17 750 0.000123236 - 2.051866515
336 RY*(3)H17 751 0.000103642 - 1.967049285
337 RY*(4)H17 752 0.000070060 - 2.180422344
338 RY*(5)H17 753 0.000027764 - 2.783990790
339 RY*(1)H18 754 0.000974763 - 0.851354655
340 RY*(2)H18 755 0.000125881 - 2.088048500
341 RY*(3)H18 756 0.000104589 - 2.002762953
342 RY*(4)H18 757 0.000091434 - 2.175463801
343 RY*(5)H18 758 0.000040345 - 2.687112601
344 RY*(1)H19 759 0.000973442 - 1.110334331
345 RY*(2)H19 760 0.000197427 - 1.963812153
346 RY*(3)H19 761 0.000142162 - 2.118801607
347 RY*(4)H19 762 0.000044219 - 2.557897536
348 RY*(5)H19 763 0.000045142 - 2.621279811
349 RY*(1)H20 764 0.001077362 - 0.805525067
350 RY*(2)H20 765 0.000092484 - 2.137134015
351 RY*(3)H20 766 0.000089851 - 2.188251645
352 RY*(4)H20 767 0.000091927 - 2.084140733
353 RY*(5)H20 768 0.000030188 - 2.545812916
354 RY*(1)H21 769 0.000992622 - 0.658788743
355 RY*(2)H21 770 0.000143098 - 2.070455396
356 RY*(3)H21 771 0.000107292 - 2.075531607
357 RY*(4)H21 772 0.000075173 - 2.135993659
358 RY*(5)H21 773 0.000047118 - 2.829945136
359 RY*(1)H22 774 0.001058327 - 0.733390020
360 RY*(2)H22 775 0.000142663 - 2.054615888
361 RY*(3)H22 776 0.000094633 - 1.986207352
362 RY*(4)H22 777 0.000056236 - 2.216769682
363 RY*(5)H22 778 0.000048293 - 2.811282737
364 BD*(1)C1-C2 0.019495590 - 0.408533784
365 BD*(1)C1-H20 0.005575669 - 0.398873766
366 BD*(1)C1-H21 0.010893558 - 0.390764819
367 BD*(1)C1-H22 0.011399521 - 0.392106520
368 BD*(1)C2-C3 0.036913036 - 0.452430985
369 BD*(1)C2-C14 0.021231937 - 0.655710656
370 BD*(2)C2-C14 0.087543155 - 0.066701500
371 BD*(1)C3-C4 0.027416091 - 0.551598629
372 BD*(2)C3-C4 0.340845204 - 0.026115721
373 BD*(1)C3-C8 0.025878139 - 0.553131403
374 BD*(1)C4-C5 0.025788113 - 0.559225565
375 BD*(1)C4-H13 0.014875170 - 0.425795340
376 BD*(1)C5-C6 0.026311783 - 0.557843800
377 BD*(2)C5-C6 0.388994466 - 0.008166150
378 BD*(1)C5-Br12 0.037341218 - 0.079611463
379 BD*(1)C6-C7 0.017989092 - 0.557676135
380 BD*(1)C6-H11 0.014539271 - 0.422827043
381 BD*(1)C7-C8 0.014911774 - 0.565649768
382 BD*(2)C7-C8 0.324466912 - 0.022656842
383 BD*(1)C7-H10 0.013385884 - 0.424476148
384 BD*(1)C8-H9 0.014219064 - 0.427089738
385 BD*(1)C14-C15 0.011266896 - 0.422643364
386 BD*(1)C14-H19 0.018126080 - 0.428731918
387 BD*(1)C15-H16 0.010210279 - 0.391875704
388 BD*(1)C15-H17 0.010942086 - 0.389970202
389 BD*(1)C15-H18 0.007465464 - 0.406698768

Quote

Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger