WebMO Job Summary

273858: C6H10Br2 S,S-1,2-dibromocyclohexane, 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 C6H10Br2
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -5383.0321979 Hartree
Dipole Moment 3.8597 Debye
Server class (274802)
CPU time 334.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.8906994 0.02971053395
b 0.8206724 0.02737468466
c 0.4419616 0.01474225212

Partial Charges

Atom Symbol Charge
1 C -0.327662  
2 C -0.274477  
3 C -0.274477  
4 C -0.327662  
5 C -0.001302  
6 C -0.001302  
7 Br -0.042309  
8 H 0.152142  
9 H 0.152142  
10 Br -0.042309  
11 H 0.130700  
12 H 0.133613  
13 H 0.113437  
14 H 0.115858  
15 H 0.113437  
16 H 0.115858  
17 H 0.130700  
18 H 0.133613  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -482.80526
2 - 2 - -482.80526
3 - 2 - -62.45967
4 - 2 - -62.45967
5 - 2 - -56.27947
6 - 2 - -56.27947
7 - 2 - -56.2756
8 - 2 - -56.2756
9 - 2 - -56.27551
10 - 2 - -56.27551
11 - 2 - -10.24722
12 - 2 - -10.24698
13 - 2 - -10.1926
14 - 2 - -10.19259
15 - 2 - -10.18736
16 - 2 - -10.18712
17 - 2 - -8.67813
18 - 2 - -8.67813
19 - 2 - -6.5091
20 - 2 - -6.5091
21 - 2 - -6.49675
22 - 2 - -6.49675
23 - 2 - -6.49646
24 - 2 - -6.49646
25 - 2 - -2.61937
26 - 2 - -2.61934
27 - 2 - -2.61594
28 - 2 - -2.61591
29 - 2 - -2.61572
30 - 2 - -2.61568
31 - 2 - -2.60589
32 - 2 - -2.60588
33 - 2 - -2.60586
34 - 2 - -2.60585
35 - 2 - -0.88098
36 - 2 - -0.80522
37 - 2 - -0.8007
38 - 2 - -0.74467
39 - 2 - -0.72211
40 - 2 - -0.63592
41 - 2 - -0.61956
42 - 2 - -0.58635
43 - 2 - -0.49943
44 - 2 - -0.47603
45 - 2 - -0.47165
46 - 2 - -0.45273
47 - 2 - -0.42509
48 - 2 - -0.40681
49 - 2 - -0.40214
50 - 2 - -0.37859
51 - 2 - -0.37715
52 - 2 - -0.34889
53 - 2 - -0.33656
54 - 2 - -0.33265
55 - 2 - -0.2909
56 - 2 - -0.28586
57 - 2 - -0.28029
58 - 2 - -0.26982
59 - 0 - -0.04118
60 - 0 - -0.01254
61 - 0 - 0.00034
62 - 0 - 0.0072
63 - 0 - 0.01246
64 - 0 - 0.01466
65 - 0 - 0.04198
66 - 0 - 0.04433
67 - 0 - 0.04721
68 - 0 - 0.04856
69 - 0 - 0.04907
70 - 0 - 0.06477
71 - 0 - 0.06662
72 - 0 - 0.07143
73 - 0 - 0.07617
74 - 0 - 0.07632
75 - 0 - 0.08352
76 - 0 - 0.08811
77 - 0 - 0.10405
78 - 0 - 0.10639
79 - 0 - 0.11244
80 - 0 - 0.11748
81 - 0 - 0.11966
82 - 0 - 0.12469
83 - 0 - 0.13834
84 - 0 - 0.14814
85 - 0 - 0.14862
86 - 0 - 0.15043
87 - 0 - 0.16473
88 - 0 - 0.17032
89 - 0 - 0.17533
90 - 0 - 0.17972
91 - 0 - 0.18281
92 - 0 - 0.18884
93 - 0 - 0.19459
94 - 0 - 0.20906
95 - 0 - 0.21012
96 - 0 - 0.2152
97 - 0 - 0.22206
98 - 0 - 0.22849
99 - 0 - 0.241
100 - 0 - 0.24172
101 - 0 - 0.25307
102 - 0 - 0.25582
103 - 0 - 0.26511
104 - 0 - 0.27479
105 - 0 - 0.28917
106 - 0 - 0.29178
107 - 0 - 0.30629
108 - 0 - 0.30794
109 - 0 - 0.34529
110 - 0 - 0.34739
111 - 0 - 0.34885
112 - 0 - 0.35977
113 - 0 - 0.36081
114 - 0 - 0.36446
115 - 0 - 0.36819
116 - 0 - 0.38652
117 - 0 - 0.40356
118 - 0 - 0.41609
119 - 0 - 0.41946
120 - 0 - 0.43527
121 - 0 - 0.43701
122 - 0 - 0.4459
123 - 0 - 0.46091
124 - 0 - 0.47092
125 - 0 - 0.48453
126 - 0 - 0.49125
127 - 0 - 0.50734
128 - 0 - 0.51368
129 - 0 - 0.53214
130 - 0 - 0.53465
131 - 0 - 0.54731
132 - 0 - 0.56022
133 - 0 - 0.56925
134 - 0 - 0.58955
135 - 0 - 0.59523
136 - 0 - 0.60214
137 - 0 - 0.60821
138 - 0 - 0.62072
139 - 0 - 0.62854
140 - 0 - 0.63468
141 - 0 - 0.64447
142 - 0 - 0.65598
143 - 0 - 0.68807
144 - 0 - 0.69459
145 - 0 - 0.70018
146 - 0 - 0.70814
147 - 0 - 0.72164
148 - 0 - 0.72569
149 - 0 - 0.72588
150 - 0 - 0.74268
151 - 0 - 0.75985
152 - 0 - 0.76094
153 - 0 - 0.78129
154 - 0 - 0.82967
155 - 0 - 0.8413
156 - 0 - 0.85625
157 - 0 - 0.88509
158 - 0 - 0.88704
159 - 0 - 0.91269
160 - 0 - 0.92023
161 - 0 - 0.93187
162 - 0 - 0.97576
163 - 0 - 0.99512
164 - 0 - 1.0315
165 - 0 - 1.03537
166 - 0 - 1.06549
167 - 0 - 1.07705
168 - 0 - 1.07866
169 - 0 - 1.09936
170 - 0 - 1.17602
171 - 0 - 1.18266
172 - 0 - 1.2134
173 - 0 - 1.23437
174 - 0 - 1.24344
175 - 0 - 1.25175
176 - 0 - 1.2588
177 - 0 - 1.28486
178 - 0 - 1.29386
179 - 0 - 1.29663
180 - 0 - 1.32961
181 - 0 - 1.33222
182 - 0 - 1.34407
183 - 0 - 1.38653
184 - 0 - 1.39069
185 - 0 - 1.39593
186 - 0 - 1.40349
187 - 0 - 1.43091
188 - 0 - 1.4803
189 - 0 - 1.51409
190 - 0 - 1.55139
191 - 0 - 1.71139
192 - 0 - 1.73631
193 - 0 - 1.76288
194 - 0 - 1.76575
195 - 0 - 1.78733
196 - 0 - 1.80747
197 - 0 - 1.8235
198 - 0 - 1.84164
199 - 0 - 1.85769
200 - 0 - 1.87286
201 - 0 - 1.87472
202 - 0 - 1.89816
203 - 0 - 1.91618
204 - 0 - 1.92609
205 - 0 - 1.95327
206 - 0 - 1.96489
207 - 0 - 1.98149
208 - 0 - 1.98378
209 - 0 - 2.00796
210 - 0 - 2.04305
211 - 0 - 2.04636
212 - 0 - 2.06974
213 - 0 - 2.1066
214 - 0 - 2.1168
215 - 0 - 2.13977
216 - 0 - 2.14458
217 - 0 - 2.14612
218 - 0 - 2.15611
219 - 0 - 2.19955
220 - 0 - 2.21502
221 - 0 - 2.22234
222 - 0 - 2.27613
223 - 0 - 2.27888
224 - 0 - 2.31425
225 - 0 - 2.3144
226 - 0 - 2.33629
227 - 0 - 2.35335
228 - 0 - 2.36725
229 - 0 - 2.37231
230 - 0 - 2.39879
231 - 0 - 2.42381
232 - 0 - 2.47773
233 - 0 - 2.51867
234 - 0 - 2.53696
235 - 0 - 2.61136
236 - 0 - 2.63143
237 - 0 - 2.70227
238 - 0 - 2.71926
239 - 0 - 2.73981
240 - 0 - 2.77614
241 - 0 - 2.80291
242 - 0 - 2.82545
243 - 0 - 2.8255
244 - 0 - 2.84529
245 - 0 - 2.85255
246 - 0 - 2.88534
247 - 0 - 2.96
248 - 0 - 2.96825
249 - 0 - 2.99434
250 - 0 - 3.07212
251 - 0 - 3.10615
252 - 0 - 3.24707
253 - 0 - 3.25286
254 - 0 - 3.25395
255 - 0 - 3.30458
256 - 0 - 3.31922
257 - 0 - 3.34773
258 - 0 - 3.41413
259 - 0 - 3.42972
260 - 0 - 3.44623
261 - 0 - 3.45811
262 - 0 - 3.46781
263 - 0 - 3.4724
264 - 0 - 3.49262
265 - 0 - 3.50093
266 - 0 - 3.5621
267 - 0 - 3.56488
268 - 0 - 3.57796
269 - 0 - 3.58383
270 - 0 - 3.60053
271 - 0 - 3.60761
272 - 0 - 3.61995
273 - 0 - 3.64365
274 - 0 - 3.64718
275 - 0 - 3.68338
276 - 0 - 3.70077
277 - 0 - 3.70705
278 - 0 - 3.73273
279 - 0 - 3.74728
280 - 0 - 3.8328
281 - 0 - 3.85498
282 - 0 - 3.86914
283 - 0 - 4.07244
284 - 0 - 4.07835
285 - 0 - 4.21942
286 - 0 - 4.22117
287 - 0 - 4.249
288 - 0 - 4.27502
289 - 0 - 4.36359
290 - 0 - 4.36428
291 - 0 - 4.45268
292 - 0 - 4.454
293 - 0 - 4.47209
294 - 0 - 4.52828
295 - 0 - 6.19396
296 - 0 - 6.23004
297 - 0 - 6.25827
298 - 0 - 6.27033
299 - 0 - 6.29607
300 - 0 - 6.34627
301 - 0 - 6.34787
302 - 0 - 6.38544
303 - 0 - 6.40554
304 - 0 - 6.42344
305 - 0 - 6.86305
306 - 0 - 6.93284
307 - 0 - 7.59775
308 - 0 - 7.59901
309 - 0 - 7.60444
310 - 0 - 7.6638
311 - 0 - 7.74778
312 - 0 - 7.84827
313 - 0 - 23.81031
314 - 0 - 23.82659
315 - 0 - 23.93719
316 - 0 - 23.9706
317 - 0 - 23.97514
318 - 0 - 24.05206
319 - 0 - 48.06486
320 - 0 - 48.11686
321 - 0 - 289.80718
322 - 0 - 289.80775
323 - 0 - 289.81616
324 - 0 - 289.86854
325 - 0 - 289.99044
326 - 0 - 290.08531102
327 - 0 - 999.9
328 - 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 -0.40312  
2 C -0.38285  
3 C -0.38285  
4 C -0.40312  
5 C -0.25499  
6 C -0.25499  
7 Br -0.00748  
8 H 0.21949  
9 H 0.21949  
10 Br -0.00748  
11 H 0.20568  
12 H 0.22082  
13 H 0.19303  
14 H 0.20942  
15 H 0.19303  
16 H 0.20942  
17 H 0.20568  
18 H 0.22082  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999185248 - -10.045738224
2 C1 Val(2S) 1.020178471 - -0.246416304
3 C1 Ryd(3S) 0.002083767 - 0.804355828
4 C1 Ryd(4S) 0.000579771 - 0.971008817
5 C1 Ryd(5S) 0.000001857 - 23.263631507
6 C1 Val(2p) 1.156937498 - -0.111663600
7 C1 Ryd(4p) 0.002087301 - 0.534824103
8 C1 Ryd(3p) 0.000372240 - 0.368478493
9 C1 Ryd(5p) 0.000068954 - 3.213554247
10 C1 Val(2p) 1.187323987 - -0.112653225
11 C1 Ryd(4p) 0.006728391 - 0.675518489
12 C1 Ryd(3p) 0.000580843 - 0.336342515
13 C1 Ryd(5p) 0.000042671 - 3.327074370
14 C1 Val(2p) 1.016254498 - -0.104684374
15 C1 Ryd(4p) 0.003309570 - 0.544062950
16 C1 Ryd(3p) 0.000606632 - 0.433259440
17 C1 Ryd(5p) 0.000181266 - 3.211579007
18 C1 Ryd(3d) 0.001267995 - 1.431153058
19 C1 Ryd(4d) 0.000167158 - 3.174655999
20 C1 Ryd(3d) 0.001143315 - 1.516011465
21 C1 Ryd(4d) 0.000182039 - 3.283883077
22 C1 Ryd(3d) 0.000894672 - 1.470495350
23 C1 Ryd(4d) 0.000206386 - 3.236635749
24 C1 Ryd(3d) 0.001396982 - 1.534105281
25 C1 Ryd(4d) 0.000151393 - 3.462119217
26 C1 Ryd(3d) 0.000849454 - 1.584213942
27 C1 Ryd(4d) 0.000335347 - 3.443873512
28 C2 Cor(1S) 1.999277061 - -10.045121202
29 C2 Val(2S) 1.020418025 - -0.240920301
30 C2 Ryd(3S) 0.001290736 - 0.650791622
31 C2 Ryd(4S) 0.000571092 - 1.093636868
32 C2 Ryd(5S) 0.000001468 - 23.286502605
33 C2 Val(2p) 1.174118495 - -0.101167185
34 C2 Ryd(4p) 0.002802254 - 0.645345035
35 C2 Ryd(3p) 0.000229090 - 0.294114630
36 C2 Ryd(5p) 0.000065219 - 3.249833121
37 C2 Val(2p) 1.058798249 - -0.097872939
38 C2 Ryd(4p) 0.001868635 - 0.560070260
39 C2 Ryd(3p) 0.000729516 - 0.377285553
40 C2 Ryd(5p) 0.000127027 - 3.170338679
41 C2 Val(2p) 1.112551116 - -0.103062255
42 C2 Ryd(4p) 0.003748136 - 0.626898430
43 C2 Ryd(3p) 0.000711941 - 0.324396103
44 C2 Ryd(5p) 0.000087211 - 3.236452891
45 C2 Ryd(3d) 0.000440186 - 1.609547274
46 C2 Ryd(4d) 0.000260874 - 2.996441069
47 C2 Ryd(3d) 0.001000622 - 1.662305149
48 C2 Ryd(4d) 0.000184404 - 3.146026442
49 C2 Ryd(3d) 0.000434027 - 1.648969464
50 C2 Ryd(4d) 0.000358443 - 3.173293678
51 C2 Ryd(3d) 0.001510294 - 1.708906334
52 C2 Ryd(4d) 0.000070692 - 3.296793971
53 C2 Ryd(3d) 0.001091206 - 1.677548524
54 C2 Ryd(4d) 0.000105208 - 3.271416946
55 C3 Cor(1S) 1.999277061 - -10.045121202
56 C3 Val(2S) 1.020418025 - -0.240920301
57 C3 Ryd(3S) 0.001290736 - 0.650791620
58 C3 Ryd(4S) 0.000571092 - 1.093636870
59 C3 Ryd(5S) 0.000001468 - 23.286502605
60 C3 Val(2p) 1.174118495 - -0.101167185
61 C3 Ryd(4p) 0.002802254 - 0.645345036
62 C3 Ryd(3p) 0.000229090 - 0.294114630
63 C3 Ryd(5p) 0.000065219 - 3.249833121
64 C3 Val(2p) 1.058798249 - -0.097872939
65 C3 Ryd(4p) 0.001868635 - 0.560070260
66 C3 Ryd(3p) 0.000729516 - 0.377285553
67 C3 Ryd(5p) 0.000127027 - 3.170338678
68 C3 Val(2p) 1.112551116 - -0.103062255
69 C3 Ryd(4p) 0.003748136 - 0.626898430
70 C3 Ryd(3p) 0.000711941 - 0.324396103
71 C3 Ryd(5p) 0.000087211 - 3.236452890
72 C3 Ryd(3d) 0.000440186 - 1.609547274
73 C3 Ryd(4d) 0.000260874 - 2.996441069
74 C3 Ryd(3d) 0.001000622 - 1.662305149
75 C3 Ryd(4d) 0.000184404 - 3.146026441
76 C3 Ryd(3d) 0.000434027 - 1.648969464
77 C3 Ryd(4d) 0.000358443 - 3.173293678
78 C3 Ryd(3d) 0.001510294 - 1.708906334
79 C3 Ryd(4d) 0.000070692 - 3.296793971
80 C3 Ryd(3d) 0.001091206 - 1.677548524
81 C3 Ryd(4d) 0.000105208 - 3.271416946
82 C4 Cor(1S) 1.999185248 - -10.045738224
83 C4 Val(2S) 1.020178471 - -0.246416304
84 C4 Ryd(3S) 0.002083767 - 0.804355831
85 C4 Ryd(4S) 0.000579771 - 0.971008820
86 C4 Ryd(5S) 0.000001857 - 23.263631502
87 C4 Val(2p) 1.156937498 - -0.111663600
88 C4 Ryd(4p) 0.002087301 - 0.534824103
89 C4 Ryd(3p) 0.000372240 - 0.368478494
90 C4 Ryd(5p) 0.000068954 - 3.213554247
91 C4 Val(2p) 1.187323987 - -0.112653225
92 C4 Ryd(4p) 0.006728391 - 0.675518489
93 C4 Ryd(3p) 0.000580843 - 0.336342515
94 C4 Ryd(5p) 0.000042671 - 3.327074370
95 C4 Val(2p) 1.016254498 - -0.104684374
96 C4 Ryd(4p) 0.003309570 - 0.544062950
97 C4 Ryd(3p) 0.000606632 - 0.433259440
98 C4 Ryd(5p) 0.000181266 - 3.211579006
99 C4 Ryd(3d) 0.001267995 - 1.431153057
100 C4 Ryd(4d) 0.000167158 - 3.174655999
101 C4 Ryd(3d) 0.001143315 - 1.516011465
102 C4 Ryd(4d) 0.000182039 - 3.283883077
103 C4 Ryd(3d) 0.000894672 - 1.470495350
104 C4 Ryd(4d) 0.000206386 - 3.236635749
105 C4 Ryd(3d) 0.001396982 - 1.534105281
106 C4 Ryd(4d) 0.000151393 - 3.462119217
107 C4 Ryd(3d) 0.000849454 - 1.584213942
108 C4 Ryd(4d) 0.000335347 - 3.443873512
109 C5 Cor(1S) 1.998872630 - -10.113263531
110 C5 Val(2S) 1.046193893 - -0.320331104
111 C5 Ryd(3S) 0.002040900 - 0.757403179
112 C5 Ryd(4S) 0.001743499 - 1.091689991
113 C5 Ryd(5S) 0.000006566 - 23.484271015
114 C5 Val(2p) 1.134136661 - -0.143705628
115 C5 Ryd(4p) 0.006212396 - 0.616444971
116 C5 Ryd(3p) 0.000644825 - 0.512984226
117 C5 Ryd(5p) 0.000194808 - 3.231577758
118 C5 Val(2p) 1.055645219 - -0.150092600
119 C5 Ryd(4p) 0.004548555 - 0.522799605
120 C5 Ryd(3p) 0.000682969 - 0.423245604
121 C5 Ryd(5p) 0.000146863 - 3.227635249
122 C5 Val(2p) 0.987163603 - -0.176671893
123 C5 Ryd(4p) 0.005241165 - 0.626460651
124 C5 Ryd(3p) 0.000557981 - 0.476368463
125 C5 Ryd(5p) 0.000124525 - 3.062243978
126 C5 Ryd(3d) 0.000998211 - 1.244184547
127 C5 Ryd(4d) 0.000330603 - 3.494775716
128 C5 Ryd(3d) 0.002569710 - 1.214839984
129 C5 Ryd(4d) 0.000155332 - 3.492061728
130 C5 Ryd(3d) 0.001273202 - 1.206481646
131 C5 Ryd(4d) 0.000280739 - 3.516842265
132 C5 Ryd(3d) 0.002442902 - 1.363493728
133 C5 Ryd(4d) 0.000116157 - 3.665386977
134 C5 Ryd(3d) 0.002536619 - 1.248962051
135 C5 Ryd(4d) 0.000130616 - 3.622795276
136 C6 Cor(1S) 1.998872630 - -10.113263531
137 C6 Val(2S) 1.046193893 - -0.320331104
138 C6 Ryd(3S) 0.002040900 - 0.757403183
139 C6 Ryd(4S) 0.001743499 - 1.091689986
140 C6 Ryd(5S) 0.000006566 - 23.484271015
141 C6 Val(2p) 1.134136661 - -0.143705628
142 C6 Ryd(4p) 0.006212396 - 0.616444971
143 C6 Ryd(3p) 0.000644825 - 0.512984227
144 C6 Ryd(5p) 0.000194808 - 3.231577758
145 C6 Val(2p) 1.055645219 - -0.150092600
146 C6 Ryd(4p) 0.004548555 - 0.522799605
147 C6 Ryd(3p) 0.000682969 - 0.423245604
148 C6 Ryd(5p) 0.000146863 - 3.227635249
149 C6 Val(2p) 0.987163603 - -0.176671893
150 C6 Ryd(4p) 0.005241165 - 0.626460651
151 C6 Ryd(3p) 0.000557981 - 0.476368463
152 C6 Ryd(5p) 0.000124525 - 3.062243978
153 C6 Ryd(3d) 0.000998211 - 1.244184547
154 C6 Ryd(4d) 0.000330603 - 3.494775716
155 C6 Ryd(3d) 0.002569710 - 1.214839984
156 C6 Ryd(4d) 0.000155332 - 3.492061728
157 C6 Ryd(3d) 0.001273202 - 1.206481646
158 C6 Ryd(4d) 0.000280739 - 3.516842265
159 C6 Ryd(3d) 0.002442902 - 1.363493728
160 C6 Ryd(4d) 0.000116157 - 3.665386977
161 C6 Ryd(3d) 0.002536619 - 1.248962051
162 C6 Ryd(4d) 0.000130616 - 3.622795276
163 Br7 Cor(1S) 1.999999997 - -481.456726493
164 Br7 Cor(2S) 1.999999885 - -60.613302942
165 Br7 Cor(3S) 1.999840191 - -11.505237259
166 Br7 Val(4S) 1.889869540 - -1.030673115
167 Br7 Ryd(6S) 0.001578210 - 1.225533017
168 Br7 Ryd(5S) 0.000591846 - 0.354591800
169 Br7 Ryd(7S) 0.000001866 - 15.107235363
170 Br7 Ryd(8S) 0.000000068 - 100.857846322
171 Br7 Ryd(9S) 0.000000000 - 959.391692052
172 Br7 Cor(2p) 1.999999921 - -56.045370747
173 Br7 Cor(3p) 1.999961797 - -6.723314765
174 Br7 Val(4p) 1.772670994 - -0.276985309
175 Br7 Ryd(6p) 0.001382261 - 0.413799344
176 Br7 Ryd(5p) 0.000196980 - 0.280465917
177 Br7 Ryd(7p) 0.000012399 - 2.366406252
178 Br7 Ryd(8p) 0.000000874 - 12.184233845
179 Br7 Ryd(9p) 0.000000002 - 284.796314224
180 Br7 Cor(2p) 1.999999920 - -56.044975568
181 Br7 Cor(3p) 1.999979470 - -6.722355848
182 Br7 Val(4p) 1.862065625 - -0.283023895
183 Br7 Ryd(6p) 0.001261979 - 0.435581517
184 Br7 Ryd(5p) 0.000198049 - 0.302544887
185 Br7 Ryd(7p) 0.000012295 - 2.372028754
186 Br7 Ryd(8p) 0.000001025 - 12.193198553
187 Br7 Ryd(9p) 0.000000002 - 284.797859871
188 Br7 Cor(2p) 1.999999857 - -56.046681407
189 Br7 Cor(3p) 1.999935116 - -6.726603771
190 Br7 Val(4p) 1.471096630 - -0.258105551
191 Br7 Ryd(6p) 0.002117240 - 0.443686559
192 Br7 Ryd(5p) 0.000229508 - 0.269818922
193 Br7 Ryd(7p) 0.000016959 - 2.534402930
194 Br7 Ryd(8p) 0.000001289 - 12.188226031
195 Br7 Ryd(9p) 0.000000004 - 284.806044647
196 Br7 Cor(3d) 1.999947337 - -2.609718292
197 Br7 Ryd(4d) 0.000514123 - 0.812064214
198 Br7 Ryd(5d) 0.000056082 - 1.817889140
199 Br7 Ryd(6d) 0.000000740 - 6.142261392
200 Br7 Cor(3d) 1.999854740 - -2.614133719
201 Br7 Ryd(4d) 0.001514368 - 1.016748086
202 Br7 Ryd(5d) 0.000027849 - 1.952209771
203 Br7 Ryd(6d) 0.000001760 - 6.164790578
204 Br7 Cor(3d) 1.999908014 - -2.613157336
205 Br7 Ryd(4d) 0.001142998 - 0.948383571
206 Br7 Ryd(5d) 0.000069354 - 1.904594503
207 Br7 Ryd(6d) 0.000001291 - 6.160231454
208 Br7 Cor(3d) 1.999960997 - -2.609735233
209 Br7 Ryd(4d) 0.000446359 - 0.817711841
210 Br7 Ryd(5d) 0.000039693 - 1.861322814
211 Br7 Ryd(6d) 0.000000716 - 6.142078513
212 Br7 Cor(3d) 1.999908352 - -2.615006107
213 Br7 Ryd(4d) 0.001036328 - 1.030716749
214 Br7 Ryd(5d) 0.000023235 - 2.029983455
215 Br7 Ryd(6d) 0.000001462 - 6.174840222
216 H8 Val(1S) 0.776734530 - 0.027778736
217 H8 Ryd(2S) 0.001929602 - 0.927198616
218 H8 Ryd(3S) 0.000146143 - 2.056614979
219 H8 Ryd(2p) 0.001144082 - 2.237589615
220 H8 Ryd(2p) 0.000323210 - 1.939678463
221 H8 Ryd(2p) 0.000234142 - 1.869868768
222 H9 Val(1S) 0.776734530 - 0.027778736
223 H9 Ryd(2S) 0.001929602 - 0.927198616
224 H9 Ryd(3S) 0.000146143 - 2.056614979
225 H9 Ryd(2p) 0.001144082 - 2.237589615
226 H9 Ryd(2p) 0.000323210 - 1.939678463
227 H9 Ryd(2p) 0.000234142 - 1.869868768
228 Br10 Cor(1S) 1.999999997 - -481.456729259
229 Br10 Cor(2S) 1.999999885 - -60.613300177
230 Br10 Cor(3S) 1.999840191 - -11.505237259
231 Br10 Val(4S) 1.889869540 - -1.030673115
232 Br10 Ryd(6S) 0.001578210 - 1.225533017
233 Br10 Ryd(5S) 0.000591846 - 0.354591801
234 Br10 Ryd(7S) 0.000001866 - 15.107235367
235 Br10 Ryd(8S) 0.000000068 - 100.857867953
236 Br10 Ryd(9S) 0.000000000 - 959.391670418
237 Br10 Cor(2p) 1.999999921 - -56.045370747
238 Br10 Cor(3p) 1.999961797 - -6.723314765
239 Br10 Val(4p) 1.772670994 - -0.276985309
240 Br10 Ryd(6p) 0.001382261 - 0.413799344
241 Br10 Ryd(5p) 0.000196980 - 0.280465917
242 Br10 Ryd(7p) 0.000012399 - 2.366406252
243 Br10 Ryd(8p) 0.000000874 - 12.184233848
244 Br10 Ryd(9p) 0.000000002 - 284.796314220
245 Br10 Cor(2p) 1.999999920 - -56.044975568
246 Br10 Cor(3p) 1.999979470 - -6.722355848
247 Br10 Val(4p) 1.862065625 - -0.283023895
248 Br10 Ryd(6p) 0.001261979 - 0.435581517
249 Br10 Ryd(5p) 0.000198049 - 0.302544887
250 Br10 Ryd(7p) 0.000012295 - 2.372028754
251 Br10 Ryd(8p) 0.000001025 - 12.193198556
252 Br10 Ryd(9p) 0.000000002 - 284.797859868
253 Br10 Cor(2p) 1.999999857 - -56.046681407
254 Br10 Cor(3p) 1.999935116 - -6.726603771
255 Br10 Val(4p) 1.471096630 - -0.258105551
256 Br10 Ryd(6p) 0.002117240 - 0.443686559
257 Br10 Ryd(5p) 0.000229508 - 0.269818922
258 Br10 Ryd(7p) 0.000016959 - 2.534402930
259 Br10 Ryd(8p) 0.000001289 - 12.188226035
260 Br10 Ryd(9p) 0.000000004 - 284.806044643
261 Br10 Cor(3d) 1.999947337 - -2.609718292
262 Br10 Ryd(4d) 0.000514123 - 0.812064214
263 Br10 Ryd(5d) 0.000056082 - 1.817889140
264 Br10 Ryd(6d) 0.000000740 - 6.142261392
265 Br10 Cor(3d) 1.999854740 - -2.614133719
266 Br10 Ryd(4d) 0.001514368 - 1.016748086
267 Br10 Ryd(5d) 0.000027849 - 1.952209771
268 Br10 Ryd(6d) 0.000001760 - 6.164790578
269 Br10 Cor(3d) 1.999908014 - -2.613157336
270 Br10 Ryd(4d) 0.001142998 - 0.948383571
271 Br10 Ryd(5d) 0.000069354 - 1.904594503
272 Br10 Ryd(6d) 0.000001291 - 6.160231454
273 Br10 Cor(3d) 1.999960997 - -2.609735233
274 Br10 Ryd(4d) 0.000446359 - 0.817711841
275 Br10 Ryd(5d) 0.000039693 - 1.861322814
276 Br10 Ryd(6d) 0.000000716 - 6.142078512
277 Br10 Cor(3d) 1.999908352 - -2.615006107
278 Br10 Ryd(4d) 0.001036328 - 1.030716749
279 Br10 Ryd(5d) 0.000023235 - 2.029983455
280 Br10 Ryd(6d) 0.000001462 - 6.174840222
281 H11 Val(1S) 0.791968048 - 0.022238595
282 H11 Ryd(2S) 0.001707984 - 0.948403017
283 H11 Ryd(3S) 0.000095132 - 1.956251048
284 H11 Ryd(2p) 0.000302414 - 2.843787307
285 H11 Ryd(2p) 0.000115238 - 2.178404746
286 H11 Ryd(2p) 0.000128600 - 2.225465758
287 H12 Val(1S) 0.777616274 - 0.032636439
288 H12 Ryd(2S) 0.000933868 - 0.799441353
289 H12 Ryd(3S) 0.000125472 - 2.105435227
290 H12 Ryd(2p) 0.000105627 - 2.139903158
291 H12 Ryd(2p) 0.000281900 - 2.898702770
292 H12 Ryd(2p) 0.000120514 - 2.239730528
293 H13 Val(1S) 0.804772143 - 0.017571825
294 H13 Ryd(2S) 0.001508050 - 0.866604064
295 H13 Ryd(3S) 0.000109196 - 2.017753056
296 H13 Ryd(2p) 0.000283655 - 2.742749162
297 H13 Ryd(2p) 0.000158236 - 2.286517228
298 H13 Ryd(2p) 0.000134637 - 2.185005390
299 H14 Val(1S) 0.789038191 - 0.026630243
300 H14 Ryd(2S) 0.000882500 - 0.672358406
301 H14 Ryd(3S) 0.000112708 - 2.204360139
302 H14 Ryd(2p) 0.000138229 - 2.277838331
303 H14 Ryd(2p) 0.000157657 - 2.306854051
304 H14 Ryd(2p) 0.000254344 - 2.665526611
305 H15 Val(1S) 0.804772143 - 0.017571825
306 H15 Ryd(2S) 0.001508050 - 0.866604064
307 H15 Ryd(3S) 0.000109196 - 2.017753056
308 H15 Ryd(2p) 0.000283655 - 2.742749162
309 H15 Ryd(2p) 0.000158236 - 2.286517228
310 H15 Ryd(2p) 0.000134637 - 2.185005390
311 H16 Val(1S) 0.789038191 - 0.026630243
312 H16 Ryd(2S) 0.000882500 - 0.672358406
313 H16 Ryd(3S) 0.000112708 - 2.204360139
314 H16 Ryd(2p) 0.000138229 - 2.277838331
315 H16 Ryd(2p) 0.000157657 - 2.306854051
316 H16 Ryd(2p) 0.000254344 - 2.665526611
317 H17 Val(1S) 0.791968048 - 0.022238595
318 H17 Ryd(2S) 0.001707984 - 0.948403017
319 H17 Ryd(3S) 0.000095132 - 1.956251048
320 H17 Ryd(2p) 0.000302414 - 2.843787307
321 H17 Ryd(2p) 0.000115238 - 2.178404746
322 H17 Ryd(2p) 0.000128600 - 2.225465758
323 H18 Val(1S) 0.777616274 - 0.032636439
324 H18 Ryd(2S) 0.000933868 - 0.799441353
325 H18 Ryd(3S) 0.000125472 - 2.105435226
326 H18 Ryd(2p) 0.000105627 - 2.139903158
327 H18 Ryd(2p) 0.000281900 - 2.898702770
328 H18 Ryd(2p) 0.000120514 - 2.239730528

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.05%)p2.56(71.84%)d0.00(0.11%) 1.006073234 - -0.129311741
2 BD(1)C2(C1) 2s(27.61%)p2.62(72.30%)d0.00(0.09%) 0.985157014 - -0.120798620
3 BD(1)C1(C6) 1s(27.66%)p2.61(72.21%)d0.00(0.13%) 0.969883117 - -0.131381037
4 BD(1)C6(C1) 6s(30.45%)p2.28(69.42%)d0.00(0.13%) 1.028894235 - -0.164442165
5 BD(1)C1(H17) 1s(21.93%)p3.56(77.96%)d0.01(0.11%) 1.203093909 - -0.151727179
6 BD(1)H17(C1) 17s(99.97%)p0.00(0.03%) 0.792201548 - 0.024859523
7 BD(1)C1(H18) 1s(22.36%)p3.47(77.55%)d0.00(0.09%) 1.211059989 - -0.147685366
8 BD(1)H18(C1) 18s(99.97%)p0.00(0.03%) 0.777840158 - 0.034230204
9 BD(1)C2(C3) 2s(28.08%)p2.56(71.82%)d0.00(0.10%) 0.998568774 - -0.121541942
10 BD(1)C3(C2) 3s(28.08%)p2.56(71.82%)d0.00(0.10%) 0.998568774 - -0.121541942
11 BD(1)C2(H15) 2s(21.97%)p3.55(77.93%)d0.00(0.10%) 1.190762562 - -0.145479536
12 BD(1)H15(C2) 15s(99.97%)p0.00(0.03%) 0.805032677 - 0.019934675
13 BD(1)C2(H16) 2s(22.33%)p3.48(77.59%)d0.00(0.08%) 1.199609653 - -0.142354200
14 BD(1)H16(C2) 16s(99.97%)p0.00(0.03%) 0.789293962 - 0.028208318
15 BD(1)C3(C4) 3s(27.61%)p2.62(72.30%)d0.00(0.09%) 0.985157014 - -0.120798620
16 BD(1)C4(C3) 4s(28.05%)p2.56(71.84%)d0.00(0.11%) 1.006073234 - -0.129311741
17 BD(1)C3(H13) 3s(21.97%)p3.55(77.93%)d0.00(0.10%) 1.190762562 - -0.145479536
18 BD(1)H13(C3) 13s(99.97%)p0.00(0.03%) 0.805032677 - 0.019934675
19 BD(1)C3(H14) 3s(22.33%)p3.48(77.59%)d0.00(0.08%) 1.199609653 - -0.142354200
20 BD(1)H14(C3) 14s(99.97%)p0.00(0.03%) 0.789293962 - 0.028208318
21 BD(1)C4(C5) 4s(27.66%)p2.61(72.21%)d0.00(0.13%) 0.969883117 - -0.131381037
22 BD(1)C5(C4) 5s(30.45%)p2.28(69.42%)d0.00(0.13%) 1.028894235 - -0.164442165
23 BD(1)C4(H11) 4s(21.93%)p3.56(77.96%)d0.01(0.11%) 1.203093909 - -0.151727179
24 BD(1)H11(C4) 11s(99.97%)p0.00(0.03%) 0.792201548 - 0.024859523
25 BD(1)C4(H12) 4s(22.36%)p3.47(77.55%)d0.00(0.09%) 1.211059989 - -0.147685366
26 BD(1)H12(C4) 12s(99.97%)p0.00(0.03%) 0.777840158 - 0.034230204
27 BD(1)C5(C6) 5s(30.78%)p2.24(69.07%)d0.01(0.16%) 1.009401433 - -0.167839965
28 BD(1)C6(C5) 6s(30.78%)p2.24(69.07%)d0.01(0.16%) 1.009401433 - -0.167839965
29 BD(1)C5(H9) 5s(23.65%)p3.22(76.27%)d0.00(0.08%) 1.224724173 - -0.176187114
30 BD(1)H9(C5) 9s(99.84%)p0.00(0.16%) 0.778034425 - 0.031866120
31 BD(1)C5(Br10) 5s(15.23%)p5.55(84.47%)d0.02(0.30%) 0.971355973 - -0.267340439
32 BD(1)Br10(C5) 10s(11.46%)p7.71(88.28%)d0.02(0.26%) 1.050062765 - -0.279316382
33 BD(1)C6(Br7) 6s(15.23%)p5.55(84.47%)d0.02(0.30%) 0.971355973 - -0.267340439
34 BD(1)Br7(C6) 7s(11.46%)p7.71(88.28%)d0.02(0.26%) 1.050062765 - -0.279316382
35 BD(1)C6(H8) 6s(23.65%)p3.22(76.27%)d0.00(0.08%) 1.224724173 - -0.176187114
36 BD(1)H8(C6) 8s(99.84%)p0.00(0.16%) 0.778034425 - 0.031866120
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999183413 - -10.045667703
38 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999273701 - -10.044894001
39 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999273701 - -10.044894001
40 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999183413 - -10.045667703
41 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998874368 - -10.113238487
42 CR(1)C6 s(100.00%)p0.00(0.00%) 1.998874368 - -10.113238487
43 CR(1)Br7 s(100.00%) 1.999999997 - -481.456725810
44 CR(2)Br7 s(100.00%) 1.999999884 - -60.613297010
45 CR(3)Br7 s(100.00%)p0.00(0.00%) 1.999839218 - -11.505437073
46 CR(4)Br7 s(0.00%)p1.00(100.00%) 1.999999921 - -56.045370578
47 CR(5)Br7 s(0.00%)p1.00(100.00%) 1.999961638 - -6.723322844
48 CR(6)Br7 s(0.00%)p1.00(100.00%) 1.999999920 - -56.044975405
49 CR(7)Br7 s(0.00%)p1.00(100.00%) 1.999979439 - -6.722349233
50 CR(8)Br7 s(0.00%)p1.00(100.00%) 1.999999857 - -56.046681165
51 CR(9)Br7 s(0.00%)p1.00(100.00%) 1.999935084 - -6.726550088
52 CR(10)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999947314 - -2.609718386
53 CR(11)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999855841 - -2.614134171
54 CR(12)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999908190 - -2.613157549
55 CR(13)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999961064 - -2.609735375
56 CR(14)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999907933 - -2.615006276
57 CR(1)Br10 s(100.00%) 1.999999997 - -481.456728576
58 CR(2)Br10 s(100.00%) 1.999999884 - -60.613294245
59 CR(3)Br10 s(100.00%)p0.00(0.00%) 1.999839218 - -11.505437073
60 CR(4)Br10 s(0.00%)p1.00(100.00%) 1.999999921 - -56.045370578
61 CR(5)Br10 s(0.00%)p1.00(100.00%) 1.999961638 - -6.723322844
62 CR(6)Br10 s(0.00%)p1.00(100.00%) 1.999999920 - -56.044975405
63 CR(7)Br10 s(0.00%)p1.00(100.00%) 1.999979439 - -6.722349233
64 CR(8)Br10 s(0.00%)p1.00(100.00%) 1.999999857 - -56.046681165
65 CR(9)Br10 s(0.00%)p1.00(100.00%) 1.999935084 - -6.726550088
66 CR(10)Br10 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999947314 - -2.609718386
67 CR(11)Br10 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999855841 - -2.614134171
68 CR(12)Br10 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999908190 - -2.613157549
69 CR(13)Br10 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999961064 - -2.609735375
70 CR(14)Br10 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999907933 - -2.615006276
71 LP(1)Br7 s(88.28%)p0.13(11.72%)d0.00(0.00%) 1.996621087 - -0.976020166
72 LP(2)Br7 s(0.35%)p99.99(99.65%)d0.02(0.01%) 1.979883806 - -0.292538044
73 LP(3)Br7 s(0.03%)p99.99(99.96%)d0.27(0.01%) 1.976382507 - -0.288947377
74 LP(1)Br10 s(88.28%)p0.13(11.72%)d0.00(0.00%) 1.996621087 - -0.976020166
75 LP(2)Br10 s(0.35%)p99.99(99.65%)d0.02(0.01%) 1.979883806 - -0.292538044
76 LP(3)Br10 s(0.03%)p99.99(99.96%)d0.27(0.01%) 1.976382507 - -0.288947377
77 RY*(1)C1 s(4.19%)p21.78(91.35%)d1.06(4.45%) 0.006138234 - 0.814127988
78 RY*(2)C1 s(15.54%)p5.01(77.91%)d0.42(6.55%) 0.003799290 - 0.716627150
79 RY*(3)C1 s(21.94%)p2.46(53.98%)d1.10(24.08%) 0.001045837 - 1.126018235
80 RY*(4)C1 s(46.12%)p0.78(35.79%)d0.39(18.09%) 0.000757788 - 1.033370602
81 RY*(5)C1 s(37.18%)p0.63(23.51%)d1.06(39.31%) 0.000655162 - 1.286206646
82 RY*(6)C1 s(4.88%)p16.17(78.92%)d3.32(16.20%) 0.000473539 - 0.903145091
83 RY*(7)C1 s(3.42%)p4.36(14.91%)d23.88(81.67%) 0.000367918 - 2.087248290
84 RY*(8)C1 s(3.26%)p20.90(68.19%)d8.75(28.55%) 0.000194385 - 1.704227683
85 RY*(9)C1 s(8.56%)p4.61(39.50%)d6.07(51.94%) 0.000125636 - 1.982321756
86 RY*(10)C1 s(5.34%)p4.23(22.56%)d13.51(72.10%) 0.000073740 - 1.978452790
87 RY*(11)C1 s(3.51%)p9.41(33.04%)d18.08(63.45%) 0.000051203 - 1.136494356
88 RY*(12)C1 s(11.95%)p2.27(27.14%)d5.10(60.90%) 0.000056355 - 2.175948826
89 RY*(13)C1 s(11.08%)p3.05(33.84%)d4.97(55.07%) 0.000028482 - 1.884938129
90 RY*(14)C1 s(0.20%)p99.99(22.92%)d99.99(76.88%) 0.000014400 - 1.540671464
91 RY*(15)C1 s(9.78%)p8.39(82.10%)d0.83(8.12%) 0.000002821 - 2.417604643
92 RY*(16)C1 s(99.08%)p0.01(0.58%)d0.00(0.34%) 0.000000211 - 23.075224582
93 RY*(17)C1 s(5.18%)p15.04(77.93%)d3.26(16.89%) 0.000007550 - 0.951374875
94 RY*(18)C1 s(0.93%)p19.36(18.04%)d86.98(81.03%) 0.000009919 - 2.798169565
95 RY*(19)C1 s(0.17%)p14.13(2.34%)d99.99(97.49%) 0.000000966 - 3.077424005
96 RY*(20)C1 s(4.73%)p1.06(5.04%)d19.07(90.23%) 0.000008582 - 3.114416105
97 RY*(21)C1 s(1.86%)p44.94(83.39%)d7.95(14.76%) 0.000006927 - 3.088925240
98 RY*(22)C1 s(1.11%)p6.71(7.46%)d82.29(91.43%) 0.000005099 - 2.912515697
99 RY*(1)C2 s(3.63%)p25.20(91.55%)d1.33(4.82%) 0.004609325 - 0.844910838
100 RY*(2)C2 s(8.56%)p6.52(55.79%)d4.17(35.65%) 0.001612930 - 1.327180626
101 RY*(3)C2 s(0.34%)p99.99(90.29%)d27.22(9.37%) 0.000867040 - 0.947430351
102 RY*(4)C2 s(66.07%)p0.36(24.04%)d0.15(9.89%) 0.000738090 - 1.029712497
103 RY*(5)C2 s(4.52%)p19.45(87.93%)d1.67(7.55%) 0.000662557 - 0.934803485
104 RY*(6)C2 s(8.50%)p7.61(64.68%)d3.16(26.83%) 0.000277780 - 1.092631161
105 RY*(7)C2 s(1.49%)p5.05(7.54%)d61.00(90.97%) 0.000201064 - 2.904577892
106 RY*(8)C2 s(55.99%)p0.53(29.49%)d0.26(14.52%) 0.000186017 - 1.418224964
107 RY*(9)C2 s(22.01%)p0.53(11.76%)d3.01(66.22%) 0.000101224 - 1.355050871
108 RY*(10)C2 s(0.84%)p65.66(55.10%)d52.51(44.06%) 0.000065671 - 2.651563808
109 RY*(11)C2 s(0.25%)p92.78(22.96%)d99.99(76.79%) 0.000046297 - 1.489033390
110 RY*(12)C2 s(1.46%)p26.67(38.88%)d40.94(59.67%) 0.000038380 - 1.590530618
111 RY*(13)C2 s(2.86%)p6.76(19.34%)d27.21(77.80%) 0.000017778 - 2.778569542
112 RY*(14)C2 s(2.71%)p12.27(33.31%)d23.58(63.98%) 0.000010944 - 1.564780188
113 RY*(15)C2 s(5.56%)p3.54(19.70%)d13.44(74.73%) 0.000010595 - 2.998462187
114 RY*(16)C2 s(4.30%)p1.89(8.14%)d20.37(87.56%) 0.000004141 - 3.091988301
115 RY*(17)C2 s(1.14%)p64.64(73.44%)d22.37(25.42%) 0.000005147 - 2.314072038
116 RY*(18)C2 s(1.12%)p17.85(20.07%)d70.08(78.80%) 0.000010844 - 1.510368652
117 RY*(19)C2 s(98.23%)p0.01(1.12%)d0.01(0.64%) 0.000000030 - 22.913532019
118 RY*(20)C2 s(2.08%)p2.99(6.22%)d44.09(91.70%) 0.000008063 - 2.963771388
119 RY*(21)C2 s(0.41%)p99.99(54.16%)d99.99(45.43%) 0.000003422 - 1.279327264
120 RY*(22)C2 s(7.94%)p10.69(84.85%)d0.91(7.21%) 0.000002182 - 2.693316981
121 RY*(1)C3 s(3.63%)p25.20(91.55%)d1.33(4.82%) 0.004609325 - 0.844910838
122 RY*(2)C3 s(8.56%)p6.52(55.79%)d4.17(35.65%) 0.001612930 - 1.327180626
123 RY*(3)C3 s(0.34%)p99.99(90.29%)d27.22(9.37%) 0.000867040 - 0.947430356
124 RY*(4)C3 s(66.07%)p0.36(24.04%)d0.15(9.89%) 0.000738090 - 1.029712498
125 RY*(5)C3 s(4.52%)p19.45(87.93%)d1.67(7.55%) 0.000662557 - 0.934803481
126 RY*(6)C3 s(8.50%)p7.61(64.68%)d3.16(26.83%) 0.000277780 - 1.092631151
127 RY*(7)C3 s(1.49%)p5.05(7.54%)d61.00(90.97%) 0.000201064 - 2.904577893
128 RY*(8)C3 s(55.99%)p0.53(29.49%)d0.26(14.52%) 0.000186017 - 1.418224965
129 RY*(9)C3 s(22.01%)p0.53(11.76%)d3.01(66.22%) 0.000101224 - 1.355050866
130 RY*(10)C3 s(0.84%)p65.66(55.10%)d52.51(44.06%) 0.000065671 - 2.651563810
131 RY*(11)C3 s(0.25%)p92.78(22.96%)d99.99(76.79%) 0.000046297 - 1.489033384
132 RY*(12)C3 s(1.46%)p26.67(38.88%)d40.94(59.67%) 0.000038380 - 1.590530608
133 RY*(13)C3 s(2.86%)p6.76(19.34%)d27.21(77.80%) 0.000017778 - 2.778569554
134 RY*(14)C3 s(2.71%)p12.27(33.31%)d23.58(63.98%) 0.000010944 - 1.564780195
135 RY*(15)C3 s(5.56%)p3.54(19.70%)d13.44(74.73%) 0.000010595 - 2.998462190
136 RY*(16)C3 s(4.30%)p1.89(8.14%)d20.37(87.56%) 0.000004141 - 3.091988295
137 RY*(17)C3 s(1.14%)p64.64(73.44%)d22.37(25.42%) 0.000005147 - 2.314072036
138 RY*(18)C3 s(1.12%)p17.85(20.07%)d70.08(78.80%) 0.000010844 - 1.510368651
139 RY*(19)C3 s(98.23%)p0.01(1.12%)d0.01(0.64%) 0.000000030 - 22.913532020
140 RY*(20)C3 s(2.08%)p2.99(6.22%)d44.09(91.70%) 0.000008063 - 2.963771389
141 RY*(21)C3 s(0.41%)p99.99(54.16%)d99.99(45.43%) 0.000003422 - 1.279327273
142 RY*(22)C3 s(7.94%)p10.69(84.85%)d0.91(7.21%) 0.000002182 - 2.693316984
143 RY*(1)C4 s(4.19%)p21.78(91.35%)d1.06(4.45%) 0.006138234 - 0.814127987
144 RY*(2)C4 s(15.54%)p5.01(77.91%)d0.42(6.55%) 0.003799290 - 0.716627151
145 RY*(3)C4 s(21.94%)p2.46(53.98%)d1.10(24.08%) 0.001045837 - 1.126018243
146 RY*(4)C4 s(46.12%)p0.78(35.79%)d0.39(18.09%) 0.000757788 - 1.033370605
147 RY*(5)C4 s(37.18%)p0.63(23.51%)d1.06(39.31%) 0.000655162 - 1.286206649
148 RY*(6)C4 s(4.88%)p16.17(78.92%)d3.32(16.20%) 0.000473539 - 0.903145084
149 RY*(7)C4 s(3.42%)p4.36(14.91%)d23.88(81.67%) 0.000367918 - 2.087248292
150 RY*(8)C4 s(3.26%)p20.90(68.19%)d8.75(28.55%) 0.000194385 - 1.704227673
151 RY*(9)C4 s(8.56%)p4.61(39.50%)d6.07(51.94%) 0.000125636 - 1.982321760
152 RY*(10)C4 s(5.34%)p4.23(22.56%)d13.51(72.10%) 0.000073740 - 1.978452856
153 RY*(11)C4 s(3.51%)p9.41(33.04%)d18.08(63.45%) 0.000051203 - 1.136494343
154 RY*(12)C4 s(11.95%)p2.27(27.14%)d5.10(60.90%) 0.000056355 - 2.175948817
155 RY*(13)C4 s(11.08%)p3.05(33.84%)d4.97(55.07%) 0.000028482 - 1.884938119
156 RY*(14)C4 s(0.20%)p99.99(22.92%)d99.99(76.88%) 0.000014400 - 1.540671487
157 RY*(15)C4 s(9.78%)p8.39(82.10%)d0.83(8.12%) 0.000002821 - 2.417604594
158 RY*(16)C4 s(99.08%)p0.01(0.58%)d0.00(0.34%) 0.000000211 - 23.075224584
159 RY*(17)C4 s(5.18%)p15.04(77.93%)d3.26(16.89%) 0.000007550 - 0.951374891
160 RY*(18)C4 s(0.93%)p19.36(18.04%)d86.98(81.03%) 0.000009919 - 2.798169561
161 RY*(19)C4 s(0.17%)p14.13(2.34%)d99.99(97.49%) 0.000000966 - 3.077423985
162 RY*(20)C4 s(4.73%)p1.06(5.04%)d19.07(90.23%) 0.000008582 - 3.114416079
163 RY*(21)C4 s(1.86%)p44.94(83.39%)d7.95(14.76%) 0.000006927 - 3.088925253
164 RY*(22)C4 s(1.11%)p6.71(7.46%)d82.29(91.43%) 0.000005099 - 2.912515702
165 RY*(1)C5 s(9.54%)p8.83(84.24%)d0.65(6.22%) 0.006741269 - 0.833386026
166 RY*(2)C5 s(0.03%)p99.99(90.03%)d99.99(9.94%) 0.005304559 - 0.582958998
167 RY*(3)C5 s(0.13%)p99.99(72.30%)d99.99(27.57%) 0.004272049 - 0.603052135
168 RY*(4)C5 s(25.39%)p1.20(30.55%)d1.74(44.06%) 0.002210842 - 1.164895074
169 RY*(5)C5 s(55.54%)p0.25(13.74%)d0.55(30.72%) 0.000852264 - 1.266531467
170 RY*(6)C5 s(24.71%)p1.45(35.90%)d1.59(39.39%) 0.000669350 - 1.283916942
171 RY*(7)C5 s(16.10%)p1.22(19.60%)d3.99(64.30%) 0.000515703 - 1.290811673
172 RY*(8)C5 s(4.94%)p5.64(27.87%)d13.59(67.19%) 0.000394468 - 1.178570597
173 RY*(9)C5 s(13.27%)p0.62(8.26%)d5.91(78.47%) 0.000227510 - 2.667994992
174 RY*(10)C5 s(7.61%)p6.30(47.93%)d5.84(44.46%) 0.000175849 - 1.880227581
175 RY*(11)C5 s(3.48%)p13.73(47.84%)d13.97(48.68%) 0.000102156 - 1.020675044
176 RY*(12)C5 s(3.50%)p13.37(46.83%)d14.17(49.66%) 0.000076522 - 1.818573379
177 RY*(13)C5 s(4.29%)p5.63(24.12%)d16.70(71.60%) 0.000050267 - 2.309253427
178 RY*(14)C5 s(18.83%)p0.86(16.27%)d3.45(64.89%) 0.000053713 - 1.398291797
179 RY*(15)C5 s(3.10%)p15.58(48.31%)d15.66(48.59%) 0.000046716 - 2.507551886
180 RY*(16)C5 s(2.37%)p1.66(3.94%)d39.52(93.69%) 0.000007108 - 3.318400547
181 RY*(17)C5 s(98.04%)p0.01(0.66%)d0.01(1.31%) 0.000000526 - 22.984475536
182 RY*(18)C5 s(4.13%)p18.39(75.98%)d4.81(19.88%) 0.000008938 - 2.981305294
183 RY*(19)C5 s(0.19%)p99.99(61.64%)d99.99(38.17%) 0.000009120 - 1.617858928
184 RY*(20)C5 s(0.54%)p35.86(19.33%)d99.99(80.13%) 0.000006427 - 3.255837744
185 RY*(21)C5 s(0.09%)p99.99(36.84%)d99.99(63.08%) 0.000005885 - 3.133283802
186 RY*(22)C5 s(4.07%)p21.76(88.61%)d1.80(7.32%) 0.000009727 - 2.990079154
187 RY*(1)C6 s(9.54%)p8.83(84.24%)d0.65(6.22%) 0.006741269 - 0.833386026
188 RY*(2)C6 s(0.03%)p99.99(90.03%)d99.99(9.94%) 0.005304559 - 0.582958998
189 RY*(3)C6 s(0.13%)p99.99(72.30%)d99.99(27.57%) 0.004272049 - 0.603052135
190 RY*(4)C6 s(25.39%)p1.20(30.55%)d1.74(44.06%) 0.002210842 - 1.164895075
191 RY*(5)C6 s(55.54%)p0.25(13.74%)d0.55(30.72%) 0.000852264 - 1.266531473
192 RY*(6)C6 s(24.71%)p1.45(35.90%)d1.59(39.39%) 0.000669350 - 1.283916944
193 RY*(7)C6 s(16.10%)p1.22(19.60%)d3.99(64.30%) 0.000515703 - 1.290811677
194 RY*(8)C6 s(4.94%)p5.64(27.87%)d13.59(67.19%) 0.000394468 - 1.178570602
195 RY*(9)C6 s(13.27%)p0.62(8.26%)d5.91(78.47%) 0.000227510 - 2.667994993
196 RY*(10)C6 s(7.61%)p6.30(47.93%)d5.84(44.46%) 0.000175849 - 1.880227585
197 RY*(11)C6 s(3.48%)p13.73(47.84%)d13.97(48.68%) 0.000102156 - 1.020675030
198 RY*(12)C6 s(3.50%)p13.37(46.83%)d14.17(49.66%) 0.000076522 - 1.818573415
199 RY*(13)C6 s(4.29%)p5.63(24.12%)d16.70(71.60%) 0.000050267 - 2.309253423
200 RY*(14)C6 s(18.83%)p0.86(16.27%)d3.45(64.89%) 0.000053713 - 1.398291815
201 RY*(15)C6 s(3.10%)p15.58(48.31%)d15.66(48.59%) 0.000046716 - 2.507551882
202 RY*(16)C6 s(2.37%)p1.66(3.94%)d39.52(93.69%) 0.000007108 - 3.318400540
203 RY*(17)C6 s(98.04%)p0.01(0.66%)d0.01(1.31%) 0.000000526 - 22.984475498
204 RY*(18)C6 s(4.13%)p18.39(75.98%)d4.81(19.88%) 0.000008938 - 2.981305289
205 RY*(19)C6 s(0.19%)p99.99(61.64%)d99.99(38.17%) 0.000009120 - 1.617858923
206 RY*(20)C6 s(0.54%)p35.86(19.33%)d99.99(80.13%) 0.000006427 - 3.255837744
207 RY*(21)C6 s(0.09%)p99.99(36.84%)d99.99(63.08%) 0.000005885 - 3.133283803
208 RY*(22)C6 s(4.07%)p21.76(88.61%)d1.80(7.32%) 0.000009727 - 2.990079152
209 RY*(1)Br7 s(14.16%)p3.62(51.29%)d2.44(34.55%) 0.001703315 - 0.570372937
210 RY*(2)Br7 s(7.81%)p6.68(52.18%)d5.12(40.01%) 0.001237904 - 0.661387642
211 RY*(3)Br7 s(17.07%)p3.58(61.15%)d1.28(21.78%) 0.001098345 - 0.588909502
212 RY*(4)Br7 s(22.47%)p0.35(7.82%)d3.10(69.71%) 0.000424053 - 0.433158805
213 RY*(5)Br7 s(15.89%)p2.67(42.44%)d2.62(41.67%) 0.000360313 - 0.559514836
214 RY*(6)Br7 s(0.08%)p99.99(14.40%)d99.99(85.52%) 0.000156368 - 0.574217335
215 RY*(7)Br7 s(2.61%)p26.81(70.03%)d10.47(27.35%) 0.000103061 - 0.598338273
216 RY*(8)Br7 s(4.95%)p12.24(60.58%)d6.97(34.47%) 0.000053847 - 0.687435096
217 RY*(9)Br7 s(9.58%)p6.39(61.18%)d3.05(29.24%) 0.000033377 - 0.856484166
218 RY*(10)Br7 s(13.97%)p4.47(62.49%)d1.69(23.54%) 0.000012867 - 0.642937001
219 RY*(11)Br7 s(98.31%)p0.01(1.04%)d0.01(0.65%) 0.000001033 - 14.769590099
220 RY*(12)Br7 s(8.74%)p5.65(49.37%)d4.79(41.88%) 0.000004581 - 0.657356543
221 RY*(13)Br7 s(0.23%)p99.99(96.37%)d14.86(3.40%) 0.000004379 - 2.321700801
222 RY*(14)Br7 s(0.00%)p1.00(99.91%)d0.00(0.08%) 0.000000304 - 12.109775152
223 RY*(15)Br7 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 284.796786147
224 RY*(16)Br7 s(99.98%)p0.00(0.01%)d0.00(0.01%) 0.000000055 - 100.952630221
225 RY*(17)Br7 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 959.401672426
226 RY*(18)Br7 s(0.01%)p1.00(95.48%)d0.05(4.52%) 0.000007463 - 2.550311358
227 RY*(19)Br7 s(0.03%)p99.99(99.80%)d6.58(0.17%) 0.000000516 - 12.127466975
228 RY*(20)Br7 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000003 - 284.808036373
229 RY*(21)Br7 s(0.01%)p99.99(99.87%)d11.77(0.12%) 0.000000260 - 12.068933076
230 RY*(22)Br7 s(0.01%)p99.99(8.06%)d99.99(91.93%) 0.000001825 - 1.877217567
231 RY*(23)Br7 s(0.02%)p2.51(0.05%)d99.99(99.92%) 0.000000256 - 6.139677163
232 RY*(24)Br7 s(75.70%)p0.14(10.39%)d0.18(13.91%) 0.000006890 - 1.224252561
233 RY*(25)Br7 s(0.13%)p78.26(10.29%)d99.99(89.58%) 0.000002953 - 1.858385780
234 RY*(26)Br7 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000000311 - 6.159871215
235 RY*(27)Br7 s(4.68%)p7.20(33.65%)d13.19(61.67%) 0.000003953 - 1.002094878
236 RY*(28)Br7 s(2.52%)p4.13(10.38%)d34.62(87.10%) 0.000001751 - 1.795112974
237 RY*(29)Br7 s(0.00%)p1.00(0.29%)d99.99(99.71%) 0.000000360 - 6.121337848
238 RY*(30)Br7 s(0.56%)p99.99(94.24%)d9.22(5.20%) 0.000003907 - 2.365599491
239 RY*(31)Br7 s(0.10%)p4.78(0.49%)d99.99(99.41%) 0.000001070 - 1.957058719
240 RY*(32)Br7 s(0.01%)p1.00(0.04%)d99.99(99.96%) 0.000000175 - 6.151589695
241 RY*(33)Br7 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000002 - 284.799108774
242 RY*(34)Br7 s(0.19%)p35.76(6.91%)d99.99(92.90%) 0.000006249 - 1.924107235
243 RY*(35)Br7 s(0.06%)p2.35(0.14%)d99.99(99.80%) 0.000000384 - 6.173084020
244 RY*(1)H8 s(96.64%)p0.03(3.36%) 0.002019480 - 0.998678945
245 RY*(2)H8 s(52.33%)p0.91(47.67%) 0.000203807 - 1.976161434
246 RY*(3)H8 s(27.45%)p2.64(72.55%) 0.000097823 - 1.930317024
247 RY*(4)H8 s(0.88%)p99.99(99.12%) 0.000086332 - 2.248735104
248 RY*(5)H8 s(22.85%)p3.38(77.15%) 0.000069843 - 1.872970550
249 RY*(1)H9 s(96.64%)p0.03(3.36%) 0.002019480 - 0.998678945
250 RY*(2)H9 s(52.33%)p0.91(47.67%) 0.000203807 - 1.976161434
251 RY*(3)H9 s(27.45%)p2.64(72.55%) 0.000097823 - 1.930317024
252 RY*(4)H9 s(0.88%)p99.99(99.12%) 0.000086332 - 2.248735104
253 RY*(5)H9 s(22.85%)p3.38(77.15%) 0.000069843 - 1.872970550
254 RY*(1)Br10 s(14.16%)p3.62(51.29%)d2.44(34.55%) 0.001703315 - 0.570372937
255 RY*(2)Br10 s(7.81%)p6.68(52.18%)d5.12(40.01%) 0.001237904 - 0.661387642
256 RY*(3)Br10 s(17.07%)p3.58(61.15%)d1.28(21.78%) 0.001098345 - 0.588909502
257 RY*(4)Br10 s(22.47%)p0.35(7.82%)d3.10(69.71%) 0.000424053 - 0.433158805
258 RY*(5)Br10 s(15.89%)p2.67(42.44%)d2.62(41.67%) 0.000360313 - 0.559514836
259 RY*(6)Br10 s(0.08%)p99.99(14.40%)d99.99(85.52%) 0.000156368 - 0.574217335
260 RY*(7)Br10 s(2.61%)p26.81(70.03%)d10.47(27.35%) 0.000103061 - 0.598338273
261 RY*(8)Br10 s(4.95%)p12.24(60.58%)d6.97(34.47%) 0.000053847 - 0.687435098
262 RY*(9)Br10 s(9.58%)p6.39(61.18%)d3.05(29.24%) 0.000033377 - 0.856484163
263 RY*(10)Br10 s(13.97%)p4.47(62.49%)d1.69(23.54%) 0.000012867 - 0.642936991
264 RY*(11)Br10 s(98.31%)p0.01(1.04%)d0.01(0.65%) 0.000001033 - 14.769590115
265 RY*(12)Br10 s(8.74%)p5.65(49.37%)d4.79(41.88%) 0.000004581 - 0.657356542
266 RY*(13)Br10 s(0.23%)p99.99(96.37%)d14.86(3.40%) 0.000004379 - 2.321700801
267 RY*(14)Br10 s(0.00%)p1.00(99.91%)d0.00(0.08%) 0.000000304 - 12.109775156
268 RY*(15)Br10 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 284.796786143
269 RY*(16)Br10 s(99.98%)p0.00(0.01%)d0.00(0.01%) 0.000000055 - 100.952651857
270 RY*(17)Br10 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 959.401650783
271 RY*(18)Br10 s(0.01%)p1.00(95.48%)d0.05(4.52%) 0.000007463 - 2.550311360
272 RY*(19)Br10 s(0.03%)p99.99(99.80%)d6.58(0.17%) 0.000000516 - 12.127466981
273 RY*(20)Br10 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000003 - 284.808036370
274 RY*(21)Br10 s(0.01%)p99.99(99.87%)d11.77(0.12%) 0.000000260 - 12.068933080
275 RY*(22)Br10 s(0.01%)p99.99(8.06%)d99.99(91.93%) 0.000001825 - 1.877217567
276 RY*(23)Br10 s(0.02%)p2.51(0.05%)d99.99(99.92%) 0.000000256 - 6.139677163
277 RY*(24)Br10 s(75.70%)p0.14(10.39%)d0.18(13.91%) 0.000006890 - 1.224252554
278 RY*(25)Br10 s(0.13%)p78.26(10.29%)d99.99(89.58%) 0.000002953 - 1.858385780
279 RY*(26)Br10 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000000311 - 6.159871215
280 RY*(27)Br10 s(4.68%)p7.20(33.65%)d13.19(61.67%) 0.000003953 - 1.002094880
281 RY*(28)Br10 s(2.52%)p4.13(10.38%)d34.62(87.10%) 0.000001751 - 1.795112974
282 RY*(29)Br10 s(0.00%)p1.00(0.29%)d99.99(99.71%) 0.000000360 - 6.121337848
283 RY*(30)Br10 s(0.56%)p99.99(94.24%)d9.22(5.20%) 0.000003907 - 2.365599493
284 RY*(31)Br10 s(0.10%)p4.78(0.49%)d99.99(99.41%) 0.000001070 - 1.957058719
285 RY*(32)Br10 s(0.01%)p1.00(0.04%)d99.99(99.96%) 0.000000175 - 6.151589695
286 RY*(33)Br10 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000002 - 284.799108771
287 RY*(34)Br10 s(0.19%)p35.76(6.91%)d99.99(92.90%) 0.000006249 - 1.924107236
288 RY*(35)Br10 s(0.06%)p2.35(0.14%)d99.99(99.80%) 0.000000384 - 6.173084020
289 RY*(1)H11 s(98.83%)p0.01(1.17%) 0.001735231 - 0.960589836
290 RY*(2)H11 s(38.26%)p1.61(61.74%) 0.000126130 - 2.000827347
291 RY*(3)H11 s(0.06%)p99.99(99.94%) 0.000127834 - 2.230354097
292 RY*(4)H11 s(51.13%)p0.96(48.87%) 0.000083092 - 2.440885390
293 RY*(5)H11 s(11.74%)p7.52(88.26%) 0.000043580 - 2.517034278
294 RY*(1)H12 s(98.11%)p0.02(1.89%) 0.000951874 - 0.856685437
295 RY*(2)H12 s(60.23%)p0.66(39.77%) 0.000165904 - 2.081018366
296 RY*(3)H12 s(0.36%)p99.99(99.64%) 0.000118714 - 2.245829247
297 RY*(4)H12 s(35.42%)p1.82(64.58%) 0.000067430 - 2.394515885
298 RY*(5)H12 s(5.91%)p15.91(94.09%) 0.000039573 - 2.603570336
299 RY*(1)H13 s(98.17%)p0.02(1.83%) 0.001540457 - 0.888282034
300 RY*(2)H13 s(3.68%)p26.18(96.32%) 0.000135285 - 2.200116585
301 RY*(3)H13 s(54.95%)p0.82(45.05%) 0.000120536 - 2.032756846
302 RY*(4)H13 s(37.84%)p1.64(62.16%) 0.000099279 - 2.324691724
303 RY*(5)H13 s(5.40%)p17.54(94.60%) 0.000037684 - 2.650418860
304 RY*(1)H14 s(96.85%)p0.03(3.15%) 0.000910216 - 0.762012323
305 RY*(2)H14 s(52.04%)p0.92(47.96%) 0.000162684 - 2.101036953
306 RY*(3)H14 s(1.68%)p58.38(98.32%) 0.000133683 - 2.210482538
307 RY*(4)H14 s(45.06%)p1.22(54.94%) 0.000058599 - 2.185242223
308 RY*(5)H14 s(4.39%)p21.76(95.61%) 0.000024486 - 2.866585428
309 RY*(1)H15 s(98.17%)p0.02(1.83%) 0.001540457 - 0.888282034
310 RY*(2)H15 s(3.68%)p26.18(96.32%) 0.000135285 - 2.200116585
311 RY*(3)H15 s(54.95%)p0.82(45.05%) 0.000120536 - 2.032756846
312 RY*(4)H15 s(37.84%)p1.64(62.16%) 0.000099279 - 2.324691724
313 RY*(5)H15 s(5.40%)p17.54(94.60%) 0.000037684 - 2.650418860
314 RY*(1)H16 s(96.85%)p0.03(3.15%) 0.000910216 - 0.762012323
315 RY*(2)H16 s(52.04%)p0.92(47.96%) 0.000162684 - 2.101036953
316 RY*(3)H16 s(1.68%)p58.38(98.32%) 0.000133683 - 2.210482538
317 RY*(4)H16 s(45.06%)p1.22(54.94%) 0.000058599 - 2.185242223
318 RY*(5)H16 s(4.39%)p21.76(95.61%) 0.000024486 - 2.866585428
319 RY*(1)H17 s(98.83%)p0.01(1.17%) 0.001735231 - 0.960589836
320 RY*(2)H17 s(38.26%)p1.61(61.74%) 0.000126130 - 2.000827347
321 RY*(3)H17 s(0.06%)p99.99(99.94%) 0.000127834 - 2.230354097
322 RY*(4)H17 s(51.13%)p0.96(48.87%) 0.000083092 - 2.440885390
323 RY*(5)H17 s(11.74%)p7.52(88.26%) 0.000043580 - 2.517034278
324 RY*(1)H18 s(98.11%)p0.02(1.89%) 0.000951874 - 0.856685437
325 RY*(2)H18 s(60.23%)p0.66(39.77%) 0.000165904 - 2.081018366
326 RY*(3)H18 s(0.36%)p99.99(99.64%) 0.000118714 - 2.245829247
327 RY*(4)H18 s(35.42%)p1.82(64.58%) 0.000067430 - 2.394515887
328 RY*(5)H18 s(5.91%)p15.91(94.09%) 0.000039573 - 2.603570334

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 2239, 2240 1.972837268 - -0.616750352
2 BD(1)C1-C6 2241, 2242 1.973272040 - -0.647954282
3 BD(1)C1-H17 2243, 2244 1.977577565 - -0.507605812
4 BD(1)C1-H18 2245, 2246 1.976776377 - -0.507331604
5 BD(1)C2-C3 2247, 2248 1.983234836 - -0.616981132
6 BD(1)C2-H15 2249, 2250 1.978650347 - -0.504835116
7 BD(1)C2-H16 2251, 2252 1.977111530 - -0.504479677
8 BD(1)C3-C4 2253, 2254 1.972837268 - -0.616750352
9 BD(1)C3-H13 2255, 2256 1.978650347 - -0.504835116
10 BD(1)C3-H14 2257, 2258 1.977111530 - -0.504479677
11 BD(1)C4-C5 2259, 2260 1.973272040 - -0.647954282
12 BD(1)C4-H11 2261, 2262 1.977577565 - -0.507605812
13 BD(1)C4-H12 2263, 2264 1.976776377 - -0.507331604
14 BD(1)C5-C6 2265, 2266 1.985065167 - -0.681605920
15 BD(1)C5-H9 2267, 2268 1.975485853 - -0.534999453
16 BD(1)C5-Br10 2269, 2270 1.978619558 - -0.582683315
17 BD(1)C6-Br7 2271, 2272 1.978619558 - -0.582683315
18 BD(1)C6-H8 2273, 2274 1.975485853 - -0.534999453
19 CR(1)C1 2275 1.999183413 - -10.045667703
20 CR(1)C2 2276 1.999273701 - -10.044894001
21 CR(1)C3 2277 1.999273701 - -10.044894001
22 CR(1)C4 2278 1.999183413 - -10.045667703
23 CR(1)C5 2279 1.998874368 - -10.113238487
24 CR(1)C6 2280 1.998874368 - -10.113238487
25 CR(1)Br7 2281 1.999999997 - -481.456725810
26 CR(2)Br7 2282 1.999999884 - -60.613297010
27 CR(3)Br7 2283 1.999839218 - -11.505437073
28 CR(4)Br7 2284 1.999999921 - -56.045370578
29 CR(5)Br7 2285 1.999961638 - -6.723322844
30 CR(6)Br7 2286 1.999999920 - -56.044975405
31 CR(7)Br7 2287 1.999979439 - -6.722349233
32 CR(8)Br7 2288 1.999999857 - -56.046681165
33 CR(9)Br7 2289 1.999935084 - -6.726550088
34 CR(10)Br7 2290 1.999947314 - -2.609718386
35 CR(11)Br7 2291 1.999855841 - -2.614134171
36 CR(12)Br7 2292 1.999908190 - -2.613157549
37 CR(13)Br7 2293 1.999961064 - -2.609735375
38 CR(14)Br7 2294 1.999907931 - -2.615006275
39 CR(1)Br10 2295 1.999999997 - -481.456728576
40 CR(2)Br10 2296 1.999999884 - -60.613294245
41 CR(3)Br10 2297 1.999839218 - -11.505437073
42 CR(4)Br10 2298 1.999999921 - -56.045370578
43 CR(5)Br10 2299 1.999961638 - -6.723322844
44 CR(6)Br10 2300 1.999999920 - -56.044975405
45 CR(7)Br10 2301 1.999979439 - -6.722349233
46 CR(8)Br10 2302 1.999999857 - -56.046681165
47 CR(9)Br10 2303 1.999935084 - -6.726550088
48 CR(10)Br10 2304 1.999947314 - -2.609718386
49 CR(11)Br10 2305 1.999855841 - -2.614134171
50 CR(12)Br10 2306 1.999908190 - -2.613157549
51 CR(13)Br10 2307 1.999961064 - -2.609735375
52 CR(14)Br10 2308 1.999907933 - -2.615006276
53 LP(1)Br7 2309 1.996621087 - -0.976020166
54 LP(2)Br7 2310 1.979883806 - -0.292538044
55 LP(3)Br7 2311 1.976382506 - -0.288947377
56 LP(1)Br10 2312 1.996621087 - -0.976020166
57 LP(2)Br10 2313 1.979883806 - -0.292538044
58 LP(3)Br10 2314 1.976382507 - -0.288947377
59 RY*(1)C1 2315 0.006138234 - 0.814127988
60 RY*(2)C1 2316 0.003799290 - 0.716627150
61 RY*(3)C1 2317 0.001045837 - 1.126018235
62 RY*(4)C1 2318 0.000757788 - 1.033370602
63 RY*(5)C1 2319 0.000655162 - 1.286206646
64 RY*(6)C1 2320 0.000473539 - 0.903145091
65 RY*(7)C1 2321 0.000367918 - 2.087248290
66 RY*(8)C1 2322 0.000194385 - 1.704227683
67 RY*(9)C1 2323 0.000125636 - 1.982321756
68 RY*(10)C1 2324 0.000073740 - 1.978452790
69 RY*(11)C1 2325 0.000051203 - 1.136494356
70 RY*(12)C1 2326 0.000056355 - 2.175948826
71 RY*(13)C1 2327 0.000028482 - 1.884938129
72 RY*(14)C1 2328 0.000014400 - 1.540671464
73 RY*(15)C1 2329 0.000002821 - 2.417604643
74 RY*(16)C1 2330 0.000000211 - 23.075224582
75 RY*(17)C1 2331 0.000007550 - 0.951374875
76 RY*(18)C1 2332 0.000009919 - 2.798169565
77 RY*(19)C1 2333 0.000000966 - 3.077424005
78 RY*(20)C1 2334 0.000008582 - 3.114416105
79 RY*(21)C1 2335 0.000006927 - 3.088925240
80 RY*(22)C1 2336 0.000005099 - 2.912515697
81 RY*(1)C2 2337 0.004609325 - 0.844910838
82 RY*(2)C2 2338 0.001612930 - 1.327180626
83 RY*(3)C2 2339 0.000867040 - 0.947430351
84 RY*(4)C2 2340 0.000738090 - 1.029712497
85 RY*(5)C2 2341 0.000662557 - 0.934803485
86 RY*(6)C2 2342 0.000277780 - 1.092631161
87 RY*(7)C2 2343 0.000201064 - 2.904577892
88 RY*(8)C2 2344 0.000186017 - 1.418224964
89 RY*(9)C2 2345 0.000101224 - 1.355050871
90 RY*(10)C2 2346 0.000065671 - 2.651563808
91 RY*(11)C2 2347 0.000046297 - 1.489033390
92 RY*(12)C2 2348 0.000038380 - 1.590530618
93 RY*(13)C2 2349 0.000017778 - 2.778569542
94 RY*(14)C2 2350 0.000010944 - 1.564780188
95 RY*(15)C2 2351 0.000010595 - 2.998462187
96 RY*(16)C2 2352 0.000004141 - 3.091988301
97 RY*(17)C2 2353 0.000005147 - 2.314072038
98 RY*(18)C2 2354 0.000010844 - 1.510368652
99 RY*(19)C2 2355 0.000000030 - 22.913532019
100 RY*(20)C2 2356 0.000008063 - 2.963771388
101 RY*(21)C2 2357 0.000003422 - 1.279327264
102 RY*(22)C2 2358 0.000002182 - 2.693316981
103 RY*(1)C3 2359 0.004609325 - 0.844910838
104 RY*(2)C3 2360 0.001612930 - 1.327180626
105 RY*(3)C3 2361 0.000867040 - 0.947430356
106 RY*(4)C3 2362 0.000738090 - 1.029712498
107 RY*(5)C3 2363 0.000662557 - 0.934803481
108 RY*(6)C3 2364 0.000277780 - 1.092631151
109 RY*(7)C3 2365 0.000201064 - 2.904577893
110 RY*(8)C3 2366 0.000186017 - 1.418224965
111 RY*(9)C3 2367 0.000101224 - 1.355050866
112 RY*(10)C3 2368 0.000065671 - 2.651563810
113 RY*(11)C3 2369 0.000046297 - 1.489033384
114 RY*(12)C3 2370 0.000038380 - 1.590530608
115 RY*(13)C3 2371 0.000017778 - 2.778569554
116 RY*(14)C3 2372 0.000010944 - 1.564780195
117 RY*(15)C3 2373 0.000010595 - 2.998462190
118 RY*(16)C3 2374 0.000004141 - 3.091988295
119 RY*(17)C3 2375 0.000005147 - 2.314072036
120 RY*(18)C3 2376 0.000010844 - 1.510368651
121 RY*(19)C3 2377 0.000000030 - 22.913532020
122 RY*(20)C3 2378 0.000008063 - 2.963771389
123 RY*(21)C3 2379 0.000003422 - 1.279327273
124 RY*(22)C3 2380 0.000002182 - 2.693316984
125 RY*(1)C4 2381 0.006138234 - 0.814127987
126 RY*(2)C4 2382 0.003799290 - 0.716627151
127 RY*(3)C4 2383 0.001045837 - 1.126018243
128 RY*(4)C4 2384 0.000757788 - 1.033370605
129 RY*(5)C4 2385 0.000655162 - 1.286206649
130 RY*(6)C4 2386 0.000473539 - 0.903145084
131 RY*(7)C4 2387 0.000367918 - 2.087248292
132 RY*(8)C4 2388 0.000194385 - 1.704227673
133 RY*(9)C4 2389 0.000125636 - 1.982321760
134 RY*(10)C4 2390 0.000073740 - 1.978452856
135 RY*(11)C4 2391 0.000051203 - 1.136494343
136 RY*(12)C4 2392 0.000056355 - 2.175948817
137 RY*(13)C4 2393 0.000028482 - 1.884938119
138 RY*(14)C4 2394 0.000014400 - 1.540671487
139 RY*(15)C4 2395 0.000002821 - 2.417604594
140 RY*(16)C4 2396 0.000000211 - 23.075224584
141 RY*(17)C4 2397 0.000007550 - 0.951374891
142 RY*(18)C4 2398 0.000009919 - 2.798169561
143 RY*(19)C4 2399 0.000000966 - 3.077423985
144 RY*(20)C4 2400 0.000008582 - 3.114416079
145 RY*(21)C4 2401 0.000006927 - 3.088925253
146 RY*(22)C4 2402 0.000005099 - 2.912515702
147 RY*(1)C5 2403 0.006741269 - 0.833386026
148 RY*(2)C5 2404 0.005304559 - 0.582958998
149 RY*(3)C5 2405 0.004272049 - 0.603052135
150 RY*(4)C5 2406 0.002210842 - 1.164895074
151 RY*(5)C5 2407 0.000852264 - 1.266531467
152 RY*(6)C5 2408 0.000669350 - 1.283916942
153 RY*(7)C5 2409 0.000515703 - 1.290811673
154 RY*(8)C5 2410 0.000394468 - 1.178570597
155 RY*(9)C5 2411 0.000227510 - 2.667994992
156 RY*(10)C5 2412 0.000175849 - 1.880227581
157 RY*(11)C5 2413 0.000102156 - 1.020675044
158 RY*(12)C5 2414 0.000076522 - 1.818573379
159 RY*(13)C5 2415 0.000050267 - 2.309253427
160 RY*(14)C5 2416 0.000053713 - 1.398291797
161 RY*(15)C5 2417 0.000046716 - 2.507551886
162 RY*(16)C5 2418 0.000007108 - 3.318400547
163 RY*(17)C5 2419 0.000000526 - 22.984475536
164 RY*(18)C5 2420 0.000008938 - 2.981305294
165 RY*(19)C5 2421 0.000009120 - 1.617858928
166 RY*(20)C5 2422 0.000006427 - 3.255837744
167 RY*(21)C5 2423 0.000005885 - 3.133283802
168 RY*(22)C5 2424 0.000009727 - 2.990079154
169 RY*(1)C6 2425 0.006741269 - 0.833386026
170 RY*(2)C6 2426 0.005304559 - 0.582958998
171 RY*(3)C6 2427 0.004272049 - 0.603052135
172 RY*(4)C6 2428 0.002210842 - 1.164895075
173 RY*(5)C6 2429 0.000852264 - 1.266531473
174 RY*(6)C6 2430 0.000669350 - 1.283916944
175 RY*(7)C6 2431 0.000515703 - 1.290811677
176 RY*(8)C6 2432 0.000394468 - 1.178570602
177 RY*(9)C6 2433 0.000227510 - 2.667994993
178 RY*(10)C6 2434 0.000175849 - 1.880227585
179 RY*(11)C6 2435 0.000102156 - 1.020675030
180 RY*(12)C6 2436 0.000076522 - 1.818573415
181 RY*(13)C6 2437 0.000050267 - 2.309253423
182 RY*(14)C6 2438 0.000053713 - 1.398291815
183 RY*(15)C6 2439 0.000046716 - 2.507551882
184 RY*(16)C6 2440 0.000007108 - 3.318400540
185 RY*(17)C6 2441 0.000000526 - 22.984475498
186 RY*(18)C6 2442 0.000008938 - 2.981305289
187 RY*(19)C6 2443 0.000009120 - 1.617858923
188 RY*(20)C6 2444 0.000006427 - 3.255837744
189 RY*(21)C6 2445 0.000005885 - 3.133283803
190 RY*(22)C6 2446 0.000009727 - 2.990079152
191 RY*(1)Br7 2447 0.001703315 - 0.570372937
192 RY*(2)Br7 2448 0.001237904 - 0.661387642
193 RY*(3)Br7 2449 0.001098345 - 0.588909502
194 RY*(4)Br7 2450 0.000424053 - 0.433158805
195 RY*(5)Br7 2451 0.000360313 - 0.559514836
196 RY*(6)Br7 2452 0.000156368 - 0.574217335
197 RY*(7)Br7 2453 0.000103061 - 0.598338273
198 RY*(8)Br7 2454 0.000053847 - 0.687435096
199 RY*(9)Br7 2455 0.000033377 - 0.856484166
200 RY*(10)Br7 2456 0.000012867 - 0.642937001
201 RY*(11)Br7 2457 0.000001033 - 14.769590099
202 RY*(12)Br7 2458 0.000004581 - 0.657356543
203 RY*(13)Br7 2459 0.000004379 - 2.321700801
204 RY*(14)Br7 2460 0.000000304 - 12.109775152
205 RY*(15)Br7 2461 0.000000001 - 284.796786147
206 RY*(16)Br7 2462 0.000000055 - 100.952630221
207 RY*(17)Br7 2463 0.000000000 - 959.401672426
208 RY*(18)Br7 2464 0.000007463 - 2.550311358
209 RY*(19)Br7 2465 0.000000516 - 12.127466975
210 RY*(20)Br7 2466 0.000000003 - 284.808036373
211 RY*(21)Br7 2467 0.000000260 - 12.068933076
212 RY*(22)Br7 2468 0.000001825 - 1.877217567
213 RY*(23)Br7 2469 0.000000256 - 6.139677163
214 RY*(24)Br7 2470 0.000006890 - 1.224252561
215 RY*(25)Br7 2471 0.000002953 - 1.858385780
216 RY*(26)Br7 2472 0.000000311 - 6.159871215
217 RY*(27)Br7 2473 0.000003953 - 1.002094878
218 RY*(28)Br7 2474 0.000001751 - 1.795112974
219 RY*(29)Br7 2475 0.000000360 - 6.121337848
220 RY*(30)Br7 2476 0.000003907 - 2.365599491
221 RY*(31)Br7 2477 0.000001070 - 1.957058719
222 RY*(32)Br7 2478 0.000000175 - 6.151589695
223 RY*(33)Br7 2479 0.000000002 - 284.799108774
224 RY*(34)Br7 2480 0.000006249 - 1.924107235
225 RY*(35)Br7 2481 0.000000384 - 6.173084020
226 RY*(1)H8 2482 0.002019480 - 0.998678945
227 RY*(2)H8 2483 0.000203807 - 1.976161434
228 RY*(3)H8 2484 0.000097823 - 1.930317024
229 RY*(4)H8 2485 0.000086332 - 2.248735104
230 RY*(5)H8 2486 0.000069843 - 1.872970550
231 RY*(1)H9 2487 0.002019480 - 0.998678945
232 RY*(2)H9 2488 0.000203807 - 1.976161434
233 RY*(3)H9 2489 0.000097823 - 1.930317024
234 RY*(4)H9 2490 0.000086332 - 2.248735104
235 RY*(5)H9 2491 0.000069843 - 1.872970550
236 RY*(1)Br10 2492 0.001703315 - 0.570372937
237 RY*(2)Br10 2493 0.001237904 - 0.661387642
238 RY*(3)Br10 2494 0.001098345 - 0.588909502
239 RY*(4)Br10 2495 0.000424053 - 0.433158805
240 RY*(5)Br10 2496 0.000360313 - 0.559514836
241 RY*(6)Br10 2497 0.000156368 - 0.574217335
242 RY*(7)Br10 2498 0.000103061 - 0.598338273
243 RY*(8)Br10 2499 0.000053847 - 0.687435098
244 RY*(9)Br10 2500 0.000033377 - 0.856484163
245 RY*(10)Br10 2501 0.000012867 - 0.642936991
246 RY*(11)Br10 2502 0.000001033 - 14.769590115
247 RY*(12)Br10 2503 0.000004581 - 0.657356542
248 RY*(13)Br10 2504 0.000004379 - 2.321700801
249 RY*(14)Br10 2505 0.000000304 - 12.109775156
250 RY*(15)Br10 2506 0.000000001 - 284.796786143
251 RY*(16)Br10 2507 0.000000055 - 100.952651857
252 RY*(17)Br10 2508 0.000000000 - 959.401650783
253 RY*(18)Br10 2509 0.000007463 - 2.550311360
254 RY*(19)Br10 2510 0.000000516 - 12.127466981
255 RY*(20)Br10 2511 0.000000003 - 284.808036370
256 RY*(21)Br10 2512 0.000000260 - 12.068933080
257 RY*(22)Br10 2513 0.000001825 - 1.877217567
258 RY*(23)Br10 2514 0.000000256 - 6.139677163
259 RY*(24)Br10 2515 0.000006890 - 1.224252554
260 RY*(25)Br10 2516 0.000002953 - 1.858385780
261 RY*(26)Br10 2517 0.000000311 - 6.159871215
262 RY*(27)Br10 2518 0.000003953 - 1.002094880
263 RY*(28)Br10 2519 0.000001751 - 1.795112974
264 RY*(29)Br10 2520 0.000000360 - 6.121337848
265 RY*(30)Br10 2521 0.000003907 - 2.365599493
266 RY*(31)Br10 2522 0.000001070 - 1.957058719
267 RY*(32)Br10 2523 0.000000175 - 6.151589695
268 RY*(33)Br10 2524 0.000000002 - 284.799108771
269 RY*(34)Br10 2525 0.000006249 - 1.924107236
270 RY*(35)Br10 2526 0.000000384 - 6.173084020
271 RY*(1)H11 2527 0.001735231 - 0.960589836
272 RY*(2)H11 2528 0.000126130 - 2.000827347
273 RY*(3)H11 2529 0.000127834 - 2.230354097
274 RY*(4)H11 2530 0.000083092 - 2.440885390
275 RY*(5)H11 2531 0.000043580 - 2.517034278
276 RY*(1)H12 2532 0.000951874 - 0.856685437
277 RY*(2)H12 2533 0.000165904 - 2.081018366
278 RY*(3)H12 2534 0.000118714 - 2.245829247
279 RY*(4)H12 2535 0.000067430 - 2.394515885
280 RY*(5)H12 2536 0.000039573 - 2.603570336
281 RY*(1)H13 2537 0.001540457 - 0.888282034
282 RY*(2)H13 2538 0.000135285 - 2.200116585
283 RY*(3)H13 2539 0.000120536 - 2.032756846
284 RY*(4)H13 2540 0.000099279 - 2.324691724
285 RY*(5)H13 2541 0.000037684 - 2.650418860
286 RY*(1)H14 2542 0.000910216 - 0.762012323
287 RY*(2)H14 2543 0.000162684 - 2.101036953
288 RY*(3)H14 2544 0.000133683 - 2.210482538
289 RY*(4)H14 2545 0.000058599 - 2.185242223
290 RY*(5)H14 2546 0.000024486 - 2.866585428
291 RY*(1)H15 2547 0.001540457 - 0.888282034
292 RY*(2)H15 2548 0.000135285 - 2.200116585
293 RY*(3)H15 2549 0.000120536 - 2.032756846
294 RY*(4)H15 2550 0.000099279 - 2.324691724
295 RY*(5)H15 2551 0.000037684 - 2.650418860
296 RY*(1)H16 2552 0.000910216 - 0.762012323
297 RY*(2)H16 2553 0.000162684 - 2.101036953
298 RY*(3)H16 2554 0.000133683 - 2.210482538
299 RY*(4)H16 2555 0.000058599 - 2.185242223
300 RY*(5)H16 2556 0.000024486 - 2.866585428
301 RY*(1)H17 2557 0.001735231 - 0.960589836
302 RY*(2)H17 2558 0.000126130 - 2.000827347
303 RY*(3)H17 2559 0.000127834 - 2.230354097
304 RY*(4)H17 2560 0.000083092 - 2.440885390
305 RY*(5)H17 2561 0.000043580 - 2.517034278
306 RY*(1)H18 2562 0.000951874 - 0.856685437
307 RY*(2)H18 2563 0.000165904 - 2.081018366
308 RY*(3)H18 2564 0.000118714 - 2.245829247
309 RY*(4)H18 2565 0.000067430 - 2.394515887
310 RY*(5)H18 2566 0.000039573 - 2.603570334
311 BD*(1)C1-C2 0.018392979 - 0.366639992
312 BD*(1)C1-C6 0.025505311 - 0.352131081
313 BD*(1)C1-H17 0.017717891 - 0.380738156
314 BD*(1)C1-H18 0.012123770 - 0.393876442
315 BD*(1)C2-C3 0.013902709 - 0.373897249
316 BD*(1)C2-H15 0.017144892 - 0.379290255
317 BD*(1)C2-H16 0.011792085 - 0.390333795
318 BD*(1)C3-C4 0.018392979 - 0.366639992
319 BD*(1)C3-H13 0.017144892 - 0.379290255
320 BD*(1)C3-H14 0.011792085 - 0.390333795
321 BD*(1)C4-C5 0.025505311 - 0.352131081
322 BD*(1)C4-H11 0.017717891 - 0.380738156
323 BD*(1)C4-H12 0.012123770 - 0.393876442
324 BD*(1)C5-C6 0.033737697 - 0.345925989
325 BD*(1)C5-H9 0.027272744 - 0.390678459
326 BD*(1)C5-Br10 0.042799179 - 0.036026494
327 BD*(1)C6-Br7 0.042799179 - 0.036026494
328 BD*(1)C6-H8 0.027272744 - 0.390678459

Quote

IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR