WebMO Job Summary

273857: C6H10Br2 R,R-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 -5383.03219789 Hartree
Dipole Moment 3.8598 Debye
Server class (274801)
CPU time 332.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.8906896 0.02971020705
b 0.8206483 0.02737388077
c 0.4419519 0.01474192856

Partial Charges

Atom Symbol Charge
1 C -0.001317  
2 C -0.327613  
3 C -0.274506  
4 C -0.274506  
5 C -0.327613  
6 C -0.001317  
7 Br -0.042315  
8 H 0.152145  
9 H 0.130697  
10 H 0.133613  
11 H 0.113438  
12 H 0.115859  
13 H 0.113438  
14 H 0.115859  
15 H 0.130697  
16 H 0.133613  
17 H 0.152145  
18 Br -0.042315  

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 - -0.88099
36 - 2 - -0.80522
37 - 2 - -0.8007
38 - 2 - -0.74467
39 - 2 - -0.72212
40 - 2 - -0.63593
41 - 2 - -0.61956
42 - 2 - -0.58635
43 - 2 - -0.49943
44 - 2 - -0.47603
45 - 2 - -0.47164
46 - 2 - -0.45273
47 - 2 - -0.42509
48 - 2 - -0.40682
49 - 2 - -0.40213
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 - -0.26983
59 - 0 - -0.04118
60 - 0 - -0.01254
61 - 0 - 0.00033
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 - 0.16474
88 - 0 - 0.17032
89 - 0 - 0.17533
90 - 0 - 0.17972
91 - 0 - 0.18282
92 - 0 - 0.18883
93 - 0 - 0.1946
94 - 0 - 0.20906
95 - 0 - 0.21012
96 - 0 - 0.2152
97 - 0 - 0.22206
98 - 0 - 0.22849
99 - 0 - 0.24099
100 - 0 - 0.24172
101 - 0 - 0.25308
102 - 0 - 0.25582
103 - 0 - 0.26511
104 - 0 - 0.27478
105 - 0 - 0.28917
106 - 0 - 0.29178
107 - 0 - 0.30629
108 - 0 - 0.30794
109 - 0 - 0.34529
110 - 0 - 0.3474
111 - 0 - 0.34885
112 - 0 - 0.35977
113 - 0 - 0.3608
114 - 0 - 0.36446
115 - 0 - 0.36819
116 - 0 - 0.38652
117 - 0 - 0.40356
118 - 0 - 0.41609
119 - 0 - 0.41947
120 - 0 - 0.43528
121 - 0 - 0.43701
122 - 0 - 0.4459
123 - 0 - 0.46091
124 - 0 - 0.47092
125 - 0 - 0.48452
126 - 0 - 0.49125
127 - 0 - 0.50734
128 - 0 - 0.51368
129 - 0 - 0.53214
130 - 0 - 0.53464
131 - 0 - 0.54731
132 - 0 - 0.56021
133 - 0 - 0.56924
134 - 0 - 0.58955
135 - 0 - 0.59523
136 - 0 - 0.60214
137 - 0 - 0.6082
138 - 0 - 0.62072
139 - 0 - 0.62853
140 - 0 - 0.63468
141 - 0 - 0.64447
142 - 0 - 0.65599
143 - 0 - 0.68807
144 - 0 - 0.69459
145 - 0 - 0.70018
146 - 0 - 0.70815
147 - 0 - 0.72163
148 - 0 - 0.72569
149 - 0 - 0.72589
150 - 0 - 0.74269
151 - 0 - 0.75985
152 - 0 - 0.76094
153 - 0 - 0.7813
154 - 0 - 0.82967
155 - 0 - 0.8413
156 - 0 - 0.85625
157 - 0 - 0.88508
158 - 0 - 0.88703
159 - 0 - 0.9127
160 - 0 - 0.92023
161 - 0 - 0.93188
162 - 0 - 0.97578
163 - 0 - 0.99512
164 - 0 - 1.0315
165 - 0 - 1.03536
166 - 0 - 1.06549
167 - 0 - 1.07704
168 - 0 - 1.07866
169 - 0 - 1.09936
170 - 0 - 1.176
171 - 0 - 1.18267
172 - 0 - 1.21341
173 - 0 - 1.23436
174 - 0 - 1.24343
175 - 0 - 1.25174
176 - 0 - 1.25881
177 - 0 - 1.28485
178 - 0 - 1.29386
179 - 0 - 1.29664
180 - 0 - 1.32962
181 - 0 - 1.33223
182 - 0 - 1.34407
183 - 0 - 1.38653
184 - 0 - 1.3907
185 - 0 - 1.39593
186 - 0 - 1.4035
187 - 0 - 1.43091
188 - 0 - 1.4803
189 - 0 - 1.51408
190 - 0 - 1.5514
191 - 0 - 1.71138
192 - 0 - 1.7363
193 - 0 - 1.76287
194 - 0 - 1.76577
195 - 0 - 1.78734
196 - 0 - 1.80748
197 - 0 - 1.8235
198 - 0 - 1.84165
199 - 0 - 1.8577
200 - 0 - 1.87285
201 - 0 - 1.8747
202 - 0 - 1.89816
203 - 0 - 1.91618
204 - 0 - 1.92608
205 - 0 - 1.95327
206 - 0 - 1.9649
207 - 0 - 1.9815
208 - 0 - 1.98377
209 - 0 - 2.00795
210 - 0 - 2.04305
211 - 0 - 2.04636
212 - 0 - 2.06974
213 - 0 - 2.10659
214 - 0 - 2.11681
215 - 0 - 2.13978
216 - 0 - 2.14457
217 - 0 - 2.14612
218 - 0 - 2.15612
219 - 0 - 2.19955
220 - 0 - 2.21501
221 - 0 - 2.22234
222 - 0 - 2.27614
223 - 0 - 2.27888
224 - 0 - 2.31425
225 - 0 - 2.31441
226 - 0 - 2.33628
227 - 0 - 2.35336
228 - 0 - 2.36725
229 - 0 - 2.3723
230 - 0 - 2.39883
231 - 0 - 2.42383
232 - 0 - 2.47774
233 - 0 - 2.51865
234 - 0 - 2.53695
235 - 0 - 2.61136
236 - 0 - 2.63145
237 - 0 - 2.70229
238 - 0 - 2.71926
239 - 0 - 2.73981
240 - 0 - 2.77613
241 - 0 - 2.8029
242 - 0 - 2.82546
243 - 0 - 2.82551
244 - 0 - 2.8453
245 - 0 - 2.85254
246 - 0 - 2.88535
247 - 0 - 2.96001
248 - 0 - 2.96823
249 - 0 - 2.99433
250 - 0 - 3.0721
251 - 0 - 3.10615
252 - 0 - 3.24708
253 - 0 - 3.25285
254 - 0 - 3.25392
255 - 0 - 3.30458
256 - 0 - 3.3192
257 - 0 - 3.34773
258 - 0 - 3.41415
259 - 0 - 3.42972
260 - 0 - 3.44622
261 - 0 - 3.45812
262 - 0 - 3.46782
263 - 0 - 3.47241
264 - 0 - 3.49262
265 - 0 - 3.50093
266 - 0 - 3.56209
267 - 0 - 3.56488
268 - 0 - 3.57794
269 - 0 - 3.58384
270 - 0 - 3.60054
271 - 0 - 3.6076
272 - 0 - 3.61995
273 - 0 - 3.64364
274 - 0 - 3.64719
275 - 0 - 3.68338
276 - 0 - 3.70078
277 - 0 - 3.70706
278 - 0 - 3.73275
279 - 0 - 3.74725
280 - 0 - 3.83277
281 - 0 - 3.855
282 - 0 - 3.86912
283 - 0 - 4.07242
284 - 0 - 4.07837
285 - 0 - 4.21943
286 - 0 - 4.22118
287 - 0 - 4.24902
288 - 0 - 4.27504
289 - 0 - 4.36355
290 - 0 - 4.36433
291 - 0 - 4.45272
292 - 0 - 4.45396
293 - 0 - 4.4721
294 - 0 - 4.52831
295 - 0 - 6.19396
296 - 0 - 6.23003
297 - 0 - 6.25827
298 - 0 - 6.27032
299 - 0 - 6.29607
300 - 0 - 6.34627
301 - 0 - 6.34787
302 - 0 - 6.38543
303 - 0 - 6.40552
304 - 0 - 6.42344
305 - 0 - 6.86303
306 - 0 - 6.93284
307 - 0 - 7.59775
308 - 0 - 7.599
309 - 0 - 7.60445
310 - 0 - 7.66379
311 - 0 - 7.74777
312 - 0 - 7.84826
313 - 0 - 23.81033
314 - 0 - 23.82659
315 - 0 - 23.93721
316 - 0 - 23.9706
317 - 0 - 23.97515
318 - 0 - 24.05206
319 - 0 - 48.06485
320 - 0 - 48.11686
321 - 0 - 289.80718
322 - 0 - 289.80775
323 - 0 - 289.81617
324 - 0 - 289.86854
325 - 0 - 289.99043
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 -0.25499  
2 C -0.40311  
3 C -0.38285  
4 C -0.38285  
5 C -0.40311  
6 C -0.25499  
7 Br -0.00749  
8 H 0.21949  
9 H 0.20568  
10 H 0.22082  
11 H 0.19303  
12 H 0.20942  
13 H 0.19303  
14 H 0.20942  
15 H 0.20568  
16 H 0.22082  
17 H 0.21949  
18 Br -0.00749  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.998872569 - -10.113258667
2 C1 Val(2S) 1.046180994 - -0.320321108
3 C1 Ryd(3S) 0.002040975 - 0.757388656
4 C1 Ryd(4S) 0.001743668 - 1.091639877
5 C1 Ryd(5S) 0.000006566 - 23.484287374
6 C1 Val(2p) 1.134127956 - -0.143705665
7 C1 Ryd(4p) 0.006212565 - 0.616445003
8 C1 Ryd(3p) 0.000644803 - 0.512980077
9 C1 Ryd(5p) 0.000194808 - 3.231573173
10 C1 Val(2p) 1.055657154 - -0.150094261
11 C1 Ryd(4p) 0.004548911 - 0.522799002
12 C1 Ryd(3p) 0.000682971 - 0.423240101
13 C1 Ryd(5p) 0.000146881 - 3.227672666
14 C1 Val(2p) 0.987171071 - -0.176669531
15 C1 Ryd(4p) 0.005241021 - 0.626452804
16 C1 Ryd(3p) 0.000557944 - 0.476362929
17 C1 Ryd(5p) 0.000124512 - 3.062261174
18 C1 Ryd(3d) 0.000998190 - 1.244196681
19 C1 Ryd(4d) 0.000330631 - 3.494797801
20 C1 Ryd(3d) 0.002569631 - 1.214824383
21 C1 Ryd(4d) 0.000155339 - 3.492061963
22 C1 Ryd(3d) 0.001273165 - 1.206482640
23 C1 Ryd(4d) 0.000280749 - 3.516847569
24 C1 Ryd(3d) 0.002443271 - 1.363518643
25 C1 Ryd(4d) 0.000116139 - 3.665371540
26 C1 Ryd(3d) 0.002536647 - 1.248965911
27 C1 Ryd(4d) 0.000130612 - 3.622773792
28 C2 Cor(1S) 1.999185264 - -10.045741051
29 C2 Val(2S) 1.020183264 - -0.246419396
30 C2 Ryd(3S) 0.002083726 - 0.804342166
31 C2 Ryd(4S) 0.000579819 - 0.971013282
32 C2 Ryd(5S) 0.000001857 - 23.263663581
33 C2 Val(2p) 1.156929862 - -0.111661819
34 C2 Ryd(4p) 0.002087112 - 0.534799442
35 C2 Ryd(3p) 0.000372240 - 0.368470198
36 C2 Ryd(5p) 0.000068953 - 3.213547661
37 C2 Val(2p) 1.187324562 - -0.112651455
38 C2 Ryd(4p) 0.006728528 - 0.675556930
39 C2 Ryd(3p) 0.000580880 - 0.336333945
40 C2 Ryd(5p) 0.000042667 - 3.327105917
41 C2 Val(2p) 1.016245998 - -0.104680896
42 C2 Ryd(4p) 0.003309104 - 0.544074644
43 C2 Ryd(3p) 0.000606683 - 0.433254910
44 C2 Ryd(5p) 0.000181260 - 3.211589239
45 C2 Ryd(3d) 0.001267859 - 1.431174641
46 C2 Ryd(4d) 0.000167131 - 3.174630092
47 C2 Ryd(3d) 0.001143153 - 1.516029680
48 C2 Ryd(4d) 0.000182053 - 3.283862383
49 C2 Ryd(3d) 0.000894665 - 1.470524698
50 C2 Ryd(4d) 0.000206380 - 3.236623365
51 C2 Ryd(3d) 0.001396970 - 1.534126500
52 C2 Ryd(4d) 0.000151381 - 3.462083879
53 C2 Ryd(3d) 0.000849422 - 1.584250225
54 C2 Ryd(4d) 0.000335357 - 3.443876710
55 C3 Cor(1S) 1.999277052 - -10.045118733
56 C3 Val(2S) 1.020413867 - -0.240916632
57 C3 Ryd(3S) 0.001290805 - 0.650799336
58 C3 Ryd(4S) 0.000571029 - 1.093625592
59 C3 Ryd(5S) 0.000001468 - 23.286466968
60 C3 Val(2p) 1.174123265 - -0.101166564
61 C3 Ryd(4p) 0.002802316 - 0.645353067
62 C3 Ryd(3p) 0.000229109 - 0.294111861
63 C3 Ryd(5p) 0.000065211 - 3.249830877
64 C3 Val(2p) 1.058804955 - -0.097873252
65 C3 Ryd(4p) 0.001868634 - 0.560063846
66 C3 Ryd(3p) 0.000729509 - 0.377285443
67 C3 Ryd(5p) 0.000127037 - 3.170336586
68 C3 Val(2p) 1.112543993 - -0.103062722
69 C3 Ryd(4p) 0.003747760 - 0.626873220
70 C3 Ryd(3p) 0.000711931 - 0.324394870
71 C3 Ryd(5p) 0.000087212 - 3.236424836
72 C3 Ryd(3d) 0.000440187 - 1.609564118
73 C3 Ryd(4d) 0.000260895 - 2.996452070
74 C3 Ryd(3d) 0.001000642 - 1.662320832
75 C3 Ryd(4d) 0.000184408 - 3.146035420
76 C3 Ryd(3d) 0.000433955 - 1.648970946
77 C3 Ryd(4d) 0.000358438 - 3.173272218
78 C3 Ryd(3d) 0.001510407 - 1.708936859
79 C3 Ryd(4d) 0.000070685 - 3.296769128
80 C3 Ryd(3d) 0.001091208 - 1.677564094
81 C3 Ryd(4d) 0.000105182 - 3.271387170
82 C4 Cor(1S) 1.999277052 - -10.045118733
83 C4 Val(2S) 1.020413867 - -0.240916632
84 C4 Ryd(3S) 0.001290805 - 0.650799331
85 C4 Ryd(4S) 0.000571029 - 1.093625591
86 C4 Ryd(5S) 0.000001468 - 23.286466974
87 C4 Val(2p) 1.174123265 - -0.101166564
88 C4 Ryd(4p) 0.002802316 - 0.645353067
89 C4 Ryd(3p) 0.000229109 - 0.294111861
90 C4 Ryd(5p) 0.000065211 - 3.249830877
91 C4 Val(2p) 1.058804955 - -0.097873252
92 C4 Ryd(4p) 0.001868634 - 0.560063845
93 C4 Ryd(3p) 0.000729509 - 0.377285442
94 C4 Ryd(5p) 0.000127037 - 3.170336587
95 C4 Val(2p) 1.112543993 - -0.103062722
96 C4 Ryd(4p) 0.003747760 - 0.626873220
97 C4 Ryd(3p) 0.000711931 - 0.324394870
98 C4 Ryd(5p) 0.000087212 - 3.236424836
99 C4 Ryd(3d) 0.000440187 - 1.609564118
100 C4 Ryd(4d) 0.000260895 - 2.996452070
101 C4 Ryd(3d) 0.001000642 - 1.662320832
102 C4 Ryd(4d) 0.000184408 - 3.146035419
103 C4 Ryd(3d) 0.000433955 - 1.648970946
104 C4 Ryd(4d) 0.000358438 - 3.173272218
105 C4 Ryd(3d) 0.001510407 - 1.708936859
106 C4 Ryd(4d) 0.000070685 - 3.296769128
107 C4 Ryd(3d) 0.001091208 - 1.677564094
108 C4 Ryd(4d) 0.000105182 - 3.271387170
109 C5 Cor(1S) 1.999185264 - -10.045741051
110 C5 Val(2S) 1.020183264 - -0.246419396
111 C5 Ryd(3S) 0.002083726 - 0.804342165
112 C5 Ryd(4S) 0.000579819 - 0.971013281
113 C5 Ryd(5S) 0.000001857 - 23.263663583
114 C5 Val(2p) 1.156929862 - -0.111661819
115 C5 Ryd(4p) 0.002087112 - 0.534799442
116 C5 Ryd(3p) 0.000372240 - 0.368470197
117 C5 Ryd(5p) 0.000068953 - 3.213547662
118 C5 Val(2p) 1.187324562 - -0.112651455
119 C5 Ryd(4p) 0.006728528 - 0.675556930
120 C5 Ryd(3p) 0.000580880 - 0.336333945
121 C5 Ryd(5p) 0.000042667 - 3.327105917
122 C5 Val(2p) 1.016245998 - -0.104680896
123 C5 Ryd(4p) 0.003309104 - 0.544074644
124 C5 Ryd(3p) 0.000606683 - 0.433254909
125 C5 Ryd(5p) 0.000181260 - 3.211589239
126 C5 Ryd(3d) 0.001267859 - 1.431174641
127 C5 Ryd(4d) 0.000167131 - 3.174630092
128 C5 Ryd(3d) 0.001143153 - 1.516029680
129 C5 Ryd(4d) 0.000182053 - 3.283862383
130 C5 Ryd(3d) 0.000894665 - 1.470524698
131 C5 Ryd(4d) 0.000206380 - 3.236623365
132 C5 Ryd(3d) 0.001396970 - 1.534126500
133 C5 Ryd(4d) 0.000151381 - 3.462083879
134 C5 Ryd(3d) 0.000849422 - 1.584250225
135 C5 Ryd(4d) 0.000335357 - 3.443876710
136 C6 Cor(1S) 1.998872569 - -10.113258667
137 C6 Val(2S) 1.046180994 - -0.320321108
138 C6 Ryd(3S) 0.002040975 - 0.757388646
139 C6 Ryd(4S) 0.001743668 - 1.091639886
140 C6 Ryd(5S) 0.000006566 - 23.484287374
141 C6 Val(2p) 1.134127956 - -0.143705665
142 C6 Ryd(4p) 0.006212565 - 0.616445003
143 C6 Ryd(3p) 0.000644803 - 0.512980078
144 C6 Ryd(5p) 0.000194808 - 3.231573172
145 C6 Val(2p) 1.055657154 - -0.150094261
146 C6 Ryd(4p) 0.004548911 - 0.522799002
147 C6 Ryd(3p) 0.000682971 - 0.423240102
148 C6 Ryd(5p) 0.000146881 - 3.227672666
149 C6 Val(2p) 0.987171071 - -0.176669531
150 C6 Ryd(4p) 0.005241021 - 0.626452804
151 C6 Ryd(3p) 0.000557944 - 0.476362929
152 C6 Ryd(5p) 0.000124512 - 3.062261174
153 C6 Ryd(3d) 0.000998190 - 1.244196681
154 C6 Ryd(4d) 0.000330631 - 3.494797801
155 C6 Ryd(3d) 0.002569631 - 1.214824383
156 C6 Ryd(4d) 0.000155339 - 3.492061963
157 C6 Ryd(3d) 0.001273165 - 1.206482640
158 C6 Ryd(4d) 0.000280749 - 3.516847569
159 C6 Ryd(3d) 0.002443271 - 1.363518643
160 C6 Ryd(4d) 0.000116139 - 3.665371540
161 C6 Ryd(3d) 0.002536647 - 1.248965911
162 C6 Ryd(4d) 0.000130612 - 3.622773792
163 Br7 Cor(1S) 1.999999997 - -481.456722585
164 Br7 Cor(2S) 1.999999885 - -60.613319837
165 Br7 Cor(3S) 1.999840205 - -11.505234946
166 Br7 Val(4S) 1.889874311 - -1.030667186
167 Br7 Ryd(6S) 0.001578173 - 1.225515775
168 Br7 Ryd(5S) 0.000591881 - 0.354596266
169 Br7 Ryd(7S) 0.000001866 - 15.107265551
170 Br7 Ryd(8S) 0.000000068 - 100.857959192
171 Br7 Ryd(9S) 0.000000000 - 959.391528239
172 Br7 Cor(2p) 1.999999921 - -56.045367806
173 Br7 Cor(3p) 1.999961796 - -6.723318381
174 Br7 Val(4p) 1.772664735 - -0.276984967
175 Br7 Ryd(6p) 0.001382238 - 0.413799039
176 Br7 Ryd(5p) 0.000196990 - 0.280461736
177 Br7 Ryd(7p) 0.000012397 - 2.366390757
178 Br7 Ryd(8p) 0.000000873 - 12.184254419
179 Br7 Ryd(9p) 0.000000002 - 284.796314822
180 Br7 Cor(2p) 1.999999920 - -56.044972673
181 Br7 Cor(3p) 1.999979469 - -6.722359589
182 Br7 Val(4p) 1.862051238 - -0.283023411
183 Br7 Ryd(6p) 0.001261897 - 0.435581765
184 Br7 Ryd(5p) 0.000198060 - 0.302541502
185 Br7 Ryd(7p) 0.000012291 - 2.372009649
186 Br7 Ryd(8p) 0.000001024 - 12.193220289
187 Br7 Ryd(9p) 0.000000002 - 284.797860254
188 Br7 Cor(2p) 1.999999857 - -56.046678325
189 Br7 Cor(3p) 1.999935123 - -6.726607078
190 Br7 Val(4p) 1.471122611 - -0.258107571
191 Br7 Ryd(6p) 0.002117100 - 0.443688062
192 Br7 Ryd(5p) 0.000229509 - 0.269816382
193 Br7 Ryd(7p) 0.000016958 - 2.534368414
194 Br7 Ryd(8p) 0.000001289 - 12.188252112
195 Br7 Ryd(9p) 0.000000004 - 284.806043359
196 Br7 Cor(3d) 1.999947335 - -2.609718694
197 Br7 Ryd(4d) 0.000514139 - 0.812071273
198 Br7 Ryd(5d) 0.000056079 - 1.817890976
199 Br7 Ryd(6d) 0.000000740 - 6.142254941
200 Br7 Cor(3d) 1.999854744 - -2.614133620
201 Br7 Ryd(4d) 0.001514298 - 1.016745006
202 Br7 Ryd(5d) 0.000027850 - 1.952208931
203 Br7 Ryd(6d) 0.000001760 - 6.164784490
204 Br7 Cor(3d) 1.999908013 - -2.613157349
205 Br7 Ryd(4d) 0.001142994 - 0.948373686
206 Br7 Ryd(5d) 0.000069354 - 1.904594025
207 Br7 Ryd(6d) 0.000001291 - 6.160224166
208 Br7 Cor(3d) 1.999960997 - -2.609735639
209 Br7 Ryd(4d) 0.000446351 - 0.817717325
210 Br7 Ryd(5d) 0.000039688 - 1.861328127
211 Br7 Ryd(6d) 0.000000716 - 6.142073626
212 Br7 Cor(3d) 1.999908363 - -2.615005924
213 Br7 Ryd(4d) 0.001036192 - 1.030701664
214 Br7 Ryd(5d) 0.000023235 - 2.029982510
215 Br7 Ryd(6d) 0.000001462 - 6.174830887
216 H8 Val(1S) 0.776732302 - 0.027784309
217 H8 Ryd(2S) 0.001929621 - 0.927171398
218 H8 Ryd(3S) 0.000146152 - 2.056632422
219 H8 Ryd(2p) 0.001143987 - 2.237592657
220 H8 Ryd(2p) 0.000323206 - 1.939707562
221 H8 Ryd(2p) 0.000234133 - 1.869879406
222 H9 Val(1S) 0.791974036 - 0.022241858
223 H9 Ryd(2S) 0.001708153 - 0.948428940
224 H9 Ryd(3S) 0.000095133 - 1.956229299
225 H9 Ryd(2p) 0.000302407 - 2.843793034
226 H9 Ryd(2p) 0.000115240 - 2.178429650
227 H9 Ryd(2p) 0.000128611 - 2.225479229
228 H10 Val(1S) 0.777616297 - 0.032638339
229 H10 Ryd(2S) 0.000933777 - 0.799444431
230 H10 Ryd(3S) 0.000125478 - 2.105431113
231 H10 Ryd(2p) 0.000105633 - 2.139877554
232 H10 Ryd(2p) 0.000281916 - 2.898696440
233 H10 Ryd(2p) 0.000120510 - 2.239761174
234 H11 Val(1S) 0.804771523 - 0.017575878
235 H11 Ryd(2S) 0.001507980 - 0.866585544
236 H11 Ryd(3S) 0.000109196 - 2.017765220
237 H11 Ryd(2p) 0.000283641 - 2.742731380
238 H11 Ryd(2p) 0.000158230 - 2.286549702
239 H11 Ryd(2p) 0.000134644 - 2.185007717
240 H12 Val(1S) 0.789038393 - 0.026628586
241 H12 Ryd(2S) 0.000882530 - 0.672372060
242 H12 Ryd(3S) 0.000112708 - 2.204341251
243 H12 Ryd(2p) 0.000138225 - 2.277876188
244 H12 Ryd(2p) 0.000157649 - 2.306826766
245 H12 Ryd(2p) 0.000254337 - 2.665514953
246 H13 Val(1S) 0.804771523 - 0.017575878
247 H13 Ryd(2S) 0.001507980 - 0.866585544
248 H13 Ryd(3S) 0.000109196 - 2.017765220
249 H13 Ryd(2p) 0.000283641 - 2.742731380
250 H13 Ryd(2p) 0.000158230 - 2.286549702
251 H13 Ryd(2p) 0.000134644 - 2.185007717
252 H14 Val(1S) 0.789038393 - 0.026628586
253 H14 Ryd(2S) 0.000882530 - 0.672372060
254 H14 Ryd(3S) 0.000112708 - 2.204341252
255 H14 Ryd(2p) 0.000138225 - 2.277876188
256 H14 Ryd(2p) 0.000157649 - 2.306826766
257 H14 Ryd(2p) 0.000254337 - 2.665514953
258 H15 Val(1S) 0.791974036 - 0.022241858
259 H15 Ryd(2S) 0.001708153 - 0.948428940
260 H15 Ryd(3S) 0.000095133 - 1.956229299
261 H15 Ryd(2p) 0.000302407 - 2.843793034
262 H15 Ryd(2p) 0.000115240 - 2.178429650
263 H15 Ryd(2p) 0.000128611 - 2.225479229
264 H16 Val(1S) 0.777616297 - 0.032638339
265 H16 Ryd(2S) 0.000933777 - 0.799444431
266 H16 Ryd(3S) 0.000125478 - 2.105431113
267 H16 Ryd(2p) 0.000105633 - 2.139877554
268 H16 Ryd(2p) 0.000281916 - 2.898696440
269 H16 Ryd(2p) 0.000120510 - 2.239761174
270 H17 Val(1S) 0.776732302 - 0.027784309
271 H17 Ryd(2S) 0.001929621 - 0.927171399
272 H17 Ryd(3S) 0.000146152 - 2.056632422
273 H17 Ryd(2p) 0.001143987 - 2.237592657
274 H17 Ryd(2p) 0.000323206 - 1.939707562
275 H17 Ryd(2p) 0.000234133 - 1.869879406
276 Br18 Cor(1S) 1.999999997 - -481.456723612
277 Br18 Cor(2S) 1.999999885 - -60.613318810
278 Br18 Cor(3S) 1.999840205 - -11.505234946
279 Br18 Val(4S) 1.889874311 - -1.030667186
280 Br18 Ryd(6S) 0.001578173 - 1.225515775
281 Br18 Ryd(5S) 0.000591881 - 0.354596266
282 Br18 Ryd(7S) 0.000001866 - 15.107265562
283 Br18 Ryd(8S) 0.000000068 - 100.857976711
284 Br18 Ryd(9S) 0.000000000 - 959.391510708
285 Br18 Cor(2p) 1.999999921 - -56.045367806
286 Br18 Cor(3p) 1.999961796 - -6.723318381
287 Br18 Val(4p) 1.772664735 - -0.276984967
288 Br18 Ryd(6p) 0.001382238 - 0.413799039
289 Br18 Ryd(5p) 0.000196990 - 0.280461736
290 Br18 Ryd(7p) 0.000012397 - 2.366390762
291 Br18 Ryd(8p) 0.000000873 - 12.184254417
292 Br18 Ryd(9p) 0.000000002 - 284.796314820
293 Br18 Cor(2p) 1.999999920 - -56.044972673
294 Br18 Cor(3p) 1.999979469 - -6.722359589
295 Br18 Val(4p) 1.862051238 - -0.283023411
296 Br18 Ryd(6p) 0.001261897 - 0.435581765
297 Br18 Ryd(5p) 0.000198060 - 0.302541502
298 Br18 Ryd(7p) 0.000012291 - 2.372009653
299 Br18 Ryd(8p) 0.000001024 - 12.193220286
300 Br18 Ryd(9p) 0.000000002 - 284.797860252
301 Br18 Cor(2p) 1.999999857 - -56.046678325
302 Br18 Cor(3p) 1.999935123 - -6.726607078
303 Br18 Val(4p) 1.471122611 - -0.258107571
304 Br18 Ryd(6p) 0.002117100 - 0.443688062
305 Br18 Ryd(5p) 0.000229509 - 0.269816382
306 Br18 Ryd(7p) 0.000016958 - 2.534368419
307 Br18 Ryd(8p) 0.000001289 - 12.188252109
308 Br18 Ryd(9p) 0.000000004 - 284.806043357
309 Br18 Cor(3d) 1.999947335 - -2.609718694
310 Br18 Ryd(4d) 0.000514139 - 0.812071273
311 Br18 Ryd(5d) 0.000056079 - 1.817890976
312 Br18 Ryd(6d) 0.000000740 - 6.142254941
313 Br18 Cor(3d) 1.999854744 - -2.614133620
314 Br18 Ryd(4d) 0.001514298 - 1.016745006
315 Br18 Ryd(5d) 0.000027850 - 1.952208931
316 Br18 Ryd(6d) 0.000001760 - 6.164784490
317 Br18 Cor(3d) 1.999908013 - -2.613157349
318 Br18 Ryd(4d) 0.001142994 - 0.948373686
319 Br18 Ryd(5d) 0.000069354 - 1.904594025
320 Br18 Ryd(6d) 0.000001291 - 6.160224166
321 Br18 Cor(3d) 1.999960997 - -2.609735639
322 Br18 Ryd(4d) 0.000446351 - 0.817717325
323 Br18 Ryd(5d) 0.000039688 - 1.861328127
324 Br18 Ryd(6d) 0.000000716 - 6.142073626
325 Br18 Cor(3d) 1.999908363 - -2.615005924
326 Br18 Ryd(4d) 0.001036192 - 1.030701664
327 Br18 Ryd(5d) 0.000023235 - 2.029982510
328 Br18 Ryd(6d) 0.000001462 - 6.174830887

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.45%)p2.28(69.42%)d0.00(0.13%) 1.028899407 - -0.164444501
2 BD(1)C2(C1) 2s(27.66%)p2.61(72.21%)d0.00(0.13%) 0.969875661 - -0.131381968
3 BD(1)C1(C6) 1s(30.78%)p2.24(69.06%)d0.01(0.16%) 1.009399064 - -0.167832173
4 BD(1)C6(C1) 6s(30.78%)p2.24(69.06%)d0.01(0.16%) 1.009399064 - -0.167832173
5 BD(1)C1(H17) 1s(23.65%)p3.22(76.27%)d0.00(0.08%) 1.224724147 - -0.176184437
6 BD(1)H17(C1) 17s(99.84%)p0.00(0.16%) 0.778032091 - 0.031871518
7 BD(1)C1(Br18) 1s(15.23%)p5.55(84.47%)d0.02(0.30%) 0.971351481 - -0.267336448
8 BD(1)Br18(C1) 18s(11.46%)p7.71(88.28%)d0.02(0.26%) 1.050069151 - -0.279315649
9 BD(1)C2(C3) 2s(28.05%)p2.56(71.84%)d0.00(0.11%) 1.006075024 - -0.129314966
10 BD(1)C3(C2) 3s(27.61%)p2.62(72.30%)d0.00(0.09%) 0.985158320 - -0.120800072
11 BD(1)C2(H15) 2s(21.93%)p3.56(77.96%)d0.01(0.11%) 1.203087110 - -0.151719780
12 BD(1)H15(C2) 15s(99.97%)p0.00(0.03%) 0.792207532 - 0.024862809
13 BD(1)C2(H16) 2s(22.36%)p3.47(77.55%)d0.00(0.09%) 1.211061287 - -0.147686169
14 BD(1)H16(C2) 16s(99.97%)p0.00(0.03%) 0.777840204 - 0.034232153
15 BD(1)C3(C4) 3s(28.08%)p2.56(71.82%)d0.00(0.10%) 0.998567792 - -0.121537587
16 BD(1)C4(C3) 4s(28.08%)p2.56(71.82%)d0.00(0.10%) 0.998567792 - -0.121537587
17 BD(1)C3(H13) 3s(21.97%)p3.55(77.93%)d0.00(0.10%) 1.190763931 - -0.145478239
18 BD(1)H13(C3) 13s(99.97%)p0.00(0.03%) 0.805032050 - 0.019938706
19 BD(1)C3(H14) 3s(22.33%)p3.48(77.59%)d0.00(0.08%) 1.199607921 - -0.142353831
20 BD(1)H14(C3) 14s(99.97%)p0.00(0.03%) 0.789294152 - 0.028206611
21 BD(1)C4(C5) 4s(27.61%)p2.62(72.30%)d0.00(0.09%) 0.985158320 - -0.120800072
22 BD(1)C5(C4) 5s(28.05%)p2.56(71.84%)d0.00(0.11%) 1.006075024 - -0.129314966
23 BD(1)C4(H11) 4s(21.97%)p3.55(77.93%)d0.00(0.10%) 1.190763931 - -0.145478239
24 BD(1)H11(C4) 11s(99.97%)p0.00(0.03%) 0.805032050 - 0.019938706
25 BD(1)C4(H12) 4s(22.33%)p3.48(77.59%)d0.00(0.08%) 1.199607921 - -0.142353831
26 BD(1)H12(C4) 12s(99.97%)p0.00(0.03%) 0.789294152 - 0.028206611
27 BD(1)C5(C6) 5s(27.66%)p2.61(72.21%)d0.00(0.13%) 0.969875661 - -0.131381968
28 BD(1)C6(C5) 6s(30.45%)p2.28(69.42%)d0.00(0.13%) 1.028899407 - -0.164444501
29 BD(1)C5(H9) 5s(21.93%)p3.56(77.96%)d0.01(0.11%) 1.203087110 - -0.151719780
30 BD(1)H9(C5) 9s(99.97%)p0.00(0.03%) 0.792207532 - 0.024862809
31 BD(1)C5(H10) 5s(22.36%)p3.47(77.55%)d0.00(0.09%) 1.211061287 - -0.147686169
32 BD(1)H10(C5) 10s(99.97%)p0.00(0.03%) 0.777840204 - 0.034232153
33 BD(1)C6(Br7) 6s(15.23%)p5.55(84.47%)d0.02(0.30%) 0.971351481 - -0.267336448
34 BD(1)Br7(C6) 7s(11.46%)p7.71(88.28%)d0.02(0.26%) 1.050069151 - -0.279315649
35 BD(1)C6(H8) 6s(23.65%)p3.22(76.27%)d0.00(0.08%) 1.224724147 - -0.176184437
36 BD(1)H8(C6) 8s(99.84%)p0.00(0.16%) 0.778032091 - 0.031871518
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.998874308 - -10.113233695
38 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999183430 - -10.045670455
39 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999273691 - -10.044891551
40 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999273691 - -10.044891551
41 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999183430 - -10.045670455
42 CR(1)C6 s(100.00%)p0.00(0.00%) 1.998874308 - -10.113233695
43 CR(1)Br7 s(100.00%) 1.999999997 - -481.456721902
44 CR(2)Br7 s(100.00%) 1.999999884 - -60.613313904
45 CR(3)Br7 s(100.00%)p0.00(0.00%) 1.999839232 - -11.505434705
46 CR(4)Br7 s(0.00%)p1.00(100.00%) 1.999999921 - -56.045367636
47 CR(5)Br7 s(0.00%)p1.00(100.00%) 1.999961637 - -6.723326458
48 CR(6)Br7 s(0.00%)p1.00(100.00%) 1.999999920 - -56.044972510
49 CR(7)Br7 s(0.00%)p1.00(100.00%) 1.999979439 - -6.722352970
50 CR(8)Br7 s(0.00%)p1.00(100.00%) 1.999999857 - -56.046678084
51 CR(9)Br7 s(0.00%)p1.00(100.00%) 1.999935091 - -6.726553395
52 CR(10)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999947312 - -2.609718787
53 CR(11)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999855845 - -2.614134072
54 CR(12)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999908188 - -2.613157563
55 CR(13)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999961065 - -2.609735781
56 CR(14)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999907944 - -2.615006093
57 CR(1)Br18 s(100.00%) 1.999999997 - -481.456722929
58 CR(2)Br18 s(100.00%) 1.999999884 - -60.613312877
59 CR(3)Br18 s(100.00%)p0.00(0.00%) 1.999839232 - -11.505434705
60 CR(4)Br18 s(0.00%)p1.00(100.00%) 1.999999921 - -56.045367636
61 CR(5)Br18 s(0.00%)p1.00(100.00%) 1.999961637 - -6.723326458
62 CR(6)Br18 s(0.00%)p1.00(100.00%) 1.999999920 - -56.044972510
63 CR(7)Br18 s(0.00%)p1.00(100.00%) 1.999979439 - -6.722352970
64 CR(8)Br18 s(0.00%)p1.00(100.00%) 1.999999857 - -56.046678084
65 CR(9)Br18 s(0.00%)p1.00(100.00%) 1.999935091 - -6.726553395
66 CR(10)Br18 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999947312 - -2.609718787
67 CR(11)Br18 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999855845 - -2.614134072
68 CR(12)Br18 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999908188 - -2.613157563
69 CR(13)Br18 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999961065 - -2.609735781
70 CR(14)Br18 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999907944 - -2.615006093
71 LP(1)Br7 s(88.28%)p0.13(11.72%)d0.00(0.00%) 1.996621336 - -0.976013263
72 LP(2)Br7 s(0.35%)p99.99(99.64%)d0.02(0.01%) 1.979885903 - -0.292542153
73 LP(3)Br7 s(0.03%)p99.99(99.96%)d0.27(0.01%) 1.976383634 - -0.288946737
74 LP(1)Br18 s(88.28%)p0.13(11.72%)d0.00(0.00%) 1.996621336 - -0.976013263
75 LP(2)Br18 s(0.35%)p99.99(99.64%)d0.02(0.01%) 1.979885903 - -0.292542153
76 LP(3)Br18 s(0.03%)p99.99(99.96%)d0.27(0.01%) 1.976383634 - -0.288946737
77 RY*(1)C1 s(9.54%)p8.83(84.24%)d0.65(6.22%) 0.006741621 - 0.833366494
78 RY*(2)C1 s(0.03%)p99.99(90.03%)d99.99(9.95%) 0.005304435 - 0.582967493
79 RY*(3)C1 s(0.13%)p99.99(72.30%)d99.99(27.57%) 0.004272253 - 0.603029038
80 RY*(4)C1 s(25.38%)p1.20(30.55%)d1.74(44.07%) 0.002210924 - 1.164884702
81 RY*(5)C1 s(55.53%)p0.25(13.74%)d0.55(30.73%) 0.000852248 - 1.266468158
82 RY*(6)C1 s(24.72%)p1.45(35.90%)d1.59(39.38%) 0.000669267 - 1.283935170
83 RY*(7)C1 s(16.10%)p1.22(19.60%)d3.99(64.30%) 0.000515667 - 1.290863088
84 RY*(8)C1 s(4.94%)p5.64(27.86%)d13.60(67.20%) 0.000394459 - 1.178603109
85 RY*(9)C1 s(13.27%)p0.62(8.26%)d5.91(78.47%) 0.000227515 - 2.668140508
86 RY*(10)C1 s(7.61%)p6.30(47.93%)d5.84(44.46%) 0.000175843 - 1.880120977
87 RY*(11)C1 s(3.48%)p13.73(47.84%)d13.97(48.68%) 0.000102144 - 1.020668162
88 RY*(12)C1 s(3.50%)p13.37(46.84%)d14.17(49.65%) 0.000076532 - 1.818700886
89 RY*(13)C1 s(4.29%)p5.62(24.11%)d16.70(71.60%) 0.000050269 - 2.308805529
90 RY*(14)C1 s(18.84%)p0.86(16.27%)d3.45(64.90%) 0.000053714 - 1.398381580
91 RY*(15)C1 s(3.10%)p15.58(48.32%)d15.66(48.57%) 0.000046714 - 2.507646189
92 RY*(16)C1 s(2.37%)p1.66(3.94%)d39.50(93.69%) 0.000007109 - 3.318412642
93 RY*(17)C1 s(98.03%)p0.01(0.66%)d0.01(1.31%) 0.000000526 - 22.984405697
94 RY*(18)C1 s(4.13%)p18.39(75.98%)d4.82(19.89%) 0.000008937 - 2.981356381
95 RY*(19)C1 s(0.19%)p99.99(61.63%)d99.99(38.18%) 0.000009119 - 1.618153933
96 RY*(20)C1 s(0.54%)p35.85(19.32%)d99.99(80.14%) 0.000006427 - 3.255895654
97 RY*(21)C1 s(0.09%)p99.99(36.85%)d99.99(63.07%) 0.000005886 - 3.133002954
98 RY*(22)C1 s(4.07%)p21.77(88.61%)d1.80(7.32%) 0.000009728 - 2.990117436
99 RY*(1)C2 s(4.19%)p21.79(91.35%)d1.06(4.45%) 0.006138035 - 0.814157501
100 RY*(2)C2 s(15.54%)p5.01(77.91%)d0.42(6.56%) 0.003799125 - 0.716640128
101 RY*(3)C2 s(21.94%)p2.46(53.98%)d1.10(24.08%) 0.001045804 - 1.125942939
102 RY*(4)C2 s(46.14%)p0.78(35.78%)d0.39(18.08%) 0.000757776 - 1.033422480
103 RY*(5)C2 s(37.16%)p0.63(23.52%)d1.06(39.32%) 0.000655190 - 1.286143312
104 RY*(6)C2 s(4.88%)p16.18(78.92%)d3.32(16.20%) 0.000473522 - 0.903188083
105 RY*(7)C2 s(3.42%)p4.36(14.92%)d23.88(81.66%) 0.000367919 - 2.087211556
106 RY*(8)C2 s(3.26%)p20.91(68.18%)d8.76(28.56%) 0.000194381 - 1.704332592
107 RY*(9)C2 s(8.56%)p4.61(39.49%)d6.07(51.95%) 0.000125633 - 1.982176615
108 RY*(10)C2 s(5.33%)p4.24(22.58%)d13.52(72.09%) 0.000073744 - 1.978770880
109 RY*(11)C2 s(3.51%)p9.42(33.06%)d18.07(63.43%) 0.000051199 - 1.136338585
110 RY*(12)C2 s(11.96%)p2.27(27.13%)d5.09(60.90%) 0.000056357 - 2.175773203
111 RY*(13)C2 s(11.08%)p3.05(33.82%)d4.97(55.09%) 0.000028481 - 1.884848992
112 RY*(14)C2 s(0.20%)p99.99(22.93%)d99.99(76.88%) 0.000014398 - 1.540752124
113 RY*(15)C2 s(9.78%)p8.39(82.10%)d0.83(8.12%) 0.000002821 - 2.417576513
114 RY*(16)C2 s(99.08%)p0.01(0.58%)d0.00(0.34%) 0.000000211 - 23.075243832
115 RY*(17)C2 s(5.18%)p15.04(77.92%)d3.26(16.90%) 0.000007549 - 0.951532376
116 RY*(18)C2 s(0.93%)p19.34(18.04%)d86.88(81.03%) 0.000009918 - 2.797929671
117 RY*(19)C2 s(0.17%)p14.13(2.34%)d99.99(97.49%) 0.000000966 - 3.077428322
118 RY*(20)C2 s(4.73%)p1.06(5.04%)d19.08(90.23%) 0.000008581 - 3.114545144
119 RY*(21)C2 s(1.85%)p44.97(83.40%)d7.95(14.75%) 0.000006928 - 3.089038120
120 RY*(22)C2 s(1.11%)p6.71(7.46%)d82.26(91.43%) 0.000005100 - 2.912559841
121 RY*(1)C3 s(3.63%)p25.20(91.55%)d1.33(4.82%) 0.004609287 - 0.844865890
122 RY*(2)C3 s(8.56%)p6.52(55.79%)d4.17(35.65%) 0.001612970 - 1.327163184
123 RY*(3)C3 s(0.34%)p99.99(90.29%)d27.42(9.37%) 0.000867022 - 0.947473376
124 RY*(4)C3 s(66.09%)p0.36(24.03%)d0.15(9.89%) 0.000738081 - 1.029706768
125 RY*(5)C3 s(4.51%)p19.49(87.94%)d1.67(7.55%) 0.000662614 - 0.934778411
126 RY*(6)C3 s(8.50%)p7.61(64.68%)d3.16(26.82%) 0.000277775 - 1.092514534
127 RY*(7)C3 s(1.52%)p4.98(7.55%)d60.00(90.93%) 0.000201064 - 2.904066512
128 RY*(8)C3 s(55.97%)p0.53(29.47%)d0.26(14.56%) 0.000186010 - 1.419108368
129 RY*(9)C3 s(22.02%)p0.53(11.76%)d3.01(66.22%) 0.000101205 - 1.354880693
130 RY*(10)C3 s(0.84%)p65.75(55.10%)d52.57(44.06%) 0.000065665 - 2.651631930
131 RY*(11)C3 s(0.25%)p92.65(22.97%)d99.99(76.79%) 0.000046294 - 1.488759450
132 RY*(12)C3 s(1.46%)p26.68(38.89%)d40.93(59.65%) 0.000038379 - 1.590540607
133 RY*(13)C3 s(2.86%)p6.76(19.33%)d27.23(77.82%) 0.000017774 - 2.778832859
134 RY*(14)C3 s(2.71%)p12.27(33.30%)d23.58(63.98%) 0.000010943 - 1.564770740
135 RY*(15)C3 s(5.56%)p3.54(19.71%)d13.44(74.73%) 0.000010596 - 2.998476208
136 RY*(16)C3 s(4.30%)p1.89(8.14%)d20.37(87.56%) 0.000004142 - 3.091987687
137 RY*(17)C3 s(1.14%)p64.69(73.44%)d22.39(25.42%) 0.000005146 - 2.313962141
138 RY*(18)C3 s(1.12%)p17.86(20.07%)d70.10(78.80%) 0.000010845 - 1.510318294
139 RY*(19)C3 s(98.23%)p0.01(1.12%)d0.01(0.64%) 0.000000030 - 22.913439126
140 RY*(20)C3 s(2.08%)p2.99(6.22%)d44.07(91.70%) 0.000008063 - 2.963904147
141 RY*(21)C3 s(0.41%)p99.99(54.16%)d99.99(45.44%) 0.000003421 - 1.279331585
142 RY*(22)C3 s(7.94%)p10.69(84.85%)d0.91(7.21%) 0.000002182 - 2.693250224
143 RY*(1)C4 s(3.63%)p25.20(91.55%)d1.33(4.82%) 0.004609287 - 0.844865890
144 RY*(2)C4 s(8.56%)p6.52(55.79%)d4.17(35.65%) 0.001612970 - 1.327163182
145 RY*(3)C4 s(0.34%)p99.99(90.29%)d27.42(9.37%) 0.000867022 - 0.947473370
146 RY*(4)C4 s(66.09%)p0.36(24.03%)d0.15(9.89%) 0.000738081 - 1.029706761
147 RY*(5)C4 s(4.51%)p19.49(87.94%)d1.67(7.55%) 0.000662614 - 0.934778416
148 RY*(6)C4 s(8.50%)p7.61(64.68%)d3.16(26.82%) 0.000277775 - 1.092514517
149 RY*(7)C4 s(1.52%)p4.98(7.55%)d60.00(90.93%) 0.000201064 - 2.904066516
150 RY*(8)C4 s(55.97%)p0.53(29.47%)d0.26(14.56%) 0.000186010 - 1.419108350
151 RY*(9)C4 s(22.02%)p0.53(11.76%)d3.01(66.22%) 0.000101205 - 1.354880700
152 RY*(10)C4 s(0.84%)p65.75(55.10%)d52.57(44.06%) 0.000065665 - 2.651631928
153 RY*(11)C4 s(0.25%)p92.65(22.97%)d99.99(76.79%) 0.000046294 - 1.488759457
154 RY*(12)C4 s(1.46%)p26.68(38.89%)d40.93(59.65%) 0.000038379 - 1.590540600
155 RY*(13)C4 s(2.86%)p6.76(19.33%)d27.23(77.82%) 0.000017774 - 2.778832978
156 RY*(14)C4 s(2.71%)p12.27(33.30%)d23.58(63.98%) 0.000010943 - 1.564770740
157 RY*(15)C4 s(5.56%)p3.54(19.71%)d13.44(74.73%) 0.000010596 - 2.998476243
158 RY*(16)C4 s(4.30%)p1.89(8.14%)d20.37(87.56%) 0.000004142 - 3.091987671
159 RY*(17)C4 s(1.14%)p64.69(73.44%)d22.39(25.42%) 0.000005146 - 2.313962130
160 RY*(18)C4 s(1.12%)p17.86(20.07%)d70.10(78.80%) 0.000010845 - 1.510318295
161 RY*(19)C4 s(98.23%)p0.01(1.12%)d0.01(0.64%) 0.000000030 - 22.913439087
162 RY*(20)C4 s(2.08%)p2.99(6.22%)d44.07(91.70%) 0.000008063 - 2.963904148
163 RY*(21)C4 s(0.41%)p99.99(54.16%)d99.99(45.44%) 0.000003421 - 1.279331504
164 RY*(22)C4 s(7.94%)p10.69(84.85%)d0.91(7.21%) 0.000002182 - 2.693250252
165 RY*(1)C5 s(4.19%)p21.79(91.35%)d1.06(4.45%) 0.006138035 - 0.814157501
166 RY*(2)C5 s(15.54%)p5.01(77.91%)d0.42(6.56%) 0.003799125 - 0.716640128
167 RY*(3)C5 s(21.94%)p2.46(53.98%)d1.10(24.08%) 0.001045804 - 1.125942940
168 RY*(4)C5 s(46.14%)p0.78(35.78%)d0.39(18.08%) 0.000757776 - 1.033422482
169 RY*(5)C5 s(37.16%)p0.63(23.52%)d1.06(39.32%) 0.000655190 - 1.286143311
170 RY*(6)C5 s(4.88%)p16.18(78.92%)d3.32(16.20%) 0.000473522 - 0.903188078
171 RY*(7)C5 s(3.42%)p4.36(14.92%)d23.88(81.66%) 0.000367919 - 2.087211553
172 RY*(8)C5 s(3.26%)p20.91(68.18%)d8.76(28.56%) 0.000194381 - 1.704332593
173 RY*(9)C5 s(8.56%)p4.61(39.49%)d6.07(51.95%) 0.000125633 - 1.982176616
174 RY*(10)C5 s(5.33%)p4.24(22.58%)d13.52(72.09%) 0.000073744 - 1.978770814
175 RY*(11)C5 s(3.51%)p9.42(33.06%)d18.07(63.43%) 0.000051199 - 1.136338561
176 RY*(12)C5 s(11.96%)p2.27(27.13%)d5.09(60.90%) 0.000056357 - 2.175773230
177 RY*(13)C5 s(11.08%)p3.05(33.82%)d4.97(55.09%) 0.000028481 - 1.884848991
178 RY*(14)C5 s(0.20%)p99.99(22.93%)d99.99(76.88%) 0.000014398 - 1.540752169
179 RY*(15)C5 s(9.78%)p8.39(82.10%)d0.83(8.12%) 0.000002821 - 2.417576556
180 RY*(16)C5 s(99.08%)p0.01(0.58%)d0.00(0.34%) 0.000000211 - 23.075243842
181 RY*(17)C5 s(5.18%)p15.04(77.92%)d3.26(16.90%) 0.000007549 - 0.951532375
182 RY*(18)C5 s(0.93%)p19.34(18.04%)d86.88(81.03%) 0.000009918 - 2.797929661
183 RY*(19)C5 s(0.17%)p14.13(2.34%)d99.99(97.49%) 0.000000966 - 3.077428320
184 RY*(20)C5 s(4.73%)p1.06(5.04%)d19.08(90.23%) 0.000008581 - 3.114545133
185 RY*(21)C5 s(1.85%)p44.97(83.40%)d7.95(14.75%) 0.000006928 - 3.089038105
186 RY*(22)C5 s(1.11%)p6.71(7.46%)d82.26(91.43%) 0.000005100 - 2.912559851
187 RY*(1)C6 s(9.54%)p8.83(84.24%)d0.65(6.22%) 0.006741621 - 0.833366494
188 RY*(2)C6 s(0.03%)p99.99(90.03%)d99.99(9.95%) 0.005304435 - 0.582967493
189 RY*(3)C6 s(0.13%)p99.99(72.30%)d99.99(27.57%) 0.004272253 - 0.603029038
190 RY*(4)C6 s(25.38%)p1.20(30.55%)d1.74(44.07%) 0.002210924 - 1.164884702
191 RY*(5)C6 s(55.53%)p0.25(13.74%)d0.55(30.73%) 0.000852248 - 1.266468149
192 RY*(6)C6 s(24.72%)p1.45(35.90%)d1.59(39.38%) 0.000669267 - 1.283935172
193 RY*(7)C6 s(16.10%)p1.22(19.60%)d3.99(64.30%) 0.000515667 - 1.290863084
194 RY*(8)C6 s(4.94%)p5.64(27.86%)d13.60(67.20%) 0.000394459 - 1.178603110
195 RY*(9)C6 s(13.27%)p0.62(8.26%)d5.91(78.47%) 0.000227515 - 2.668140458
196 RY*(10)C6 s(7.61%)p6.30(47.93%)d5.84(44.46%) 0.000175843 - 1.880120996
197 RY*(11)C6 s(3.48%)p13.73(47.84%)d13.97(48.68%) 0.000102144 - 1.020668154
198 RY*(12)C6 s(3.50%)p13.37(46.84%)d14.17(49.65%) 0.000076532 - 1.818700907
199 RY*(13)C6 s(4.29%)p5.62(24.11%)d16.70(71.60%) 0.000050269 - 2.308805509
200 RY*(14)C6 s(18.84%)p0.86(16.27%)d3.45(64.90%) 0.000053714 - 1.398381475
201 RY*(15)C6 s(3.10%)p15.58(48.32%)d15.66(48.57%) 0.000046714 - 2.507646205
202 RY*(16)C6 s(2.37%)p1.66(3.94%)d39.50(93.69%) 0.000007109 - 3.318412660
203 RY*(17)C6 s(98.03%)p0.01(0.66%)d0.01(1.31%) 0.000000526 - 22.984405750
204 RY*(18)C6 s(4.13%)p18.39(75.98%)d4.82(19.89%) 0.000008937 - 2.981356405
205 RY*(19)C6 s(0.19%)p99.99(61.63%)d99.99(38.18%) 0.000009119 - 1.618153905
206 RY*(20)C6 s(0.54%)p35.85(19.32%)d99.99(80.14%) 0.000006427 - 3.255895652
207 RY*(21)C6 s(0.09%)p99.99(36.85%)d99.99(63.07%) 0.000005886 - 3.133002964
208 RY*(22)C6 s(4.07%)p21.77(88.61%)d1.80(7.32%) 0.000009728 - 2.990117499
209 RY*(1)Br7 s(14.17%)p3.62(51.29%)d2.44(34.54%) 0.001703312 - 0.570356808
210 RY*(2)Br7 s(7.82%)p6.67(52.17%)d5.11(40.00%) 0.001237813 - 0.661375300
211 RY*(3)Br7 s(17.05%)p3.59(61.15%)d1.28(21.79%) 0.001098307 - 0.588939017
212 RY*(4)Br7 s(22.48%)p0.35(7.82%)d3.10(69.71%) 0.000424011 - 0.433155471
213 RY*(5)Br7 s(15.89%)p2.67(42.44%)d2.62(41.67%) 0.000360312 - 0.559522326
214 RY*(6)Br7 s(0.08%)p99.99(14.41%)d99.99(85.51%) 0.000156362 - 0.574230864
215 RY*(7)Br7 s(2.61%)p26.80(70.03%)d10.47(27.36%) 0.000103061 - 0.598292808
216 RY*(8)Br7 s(4.95%)p12.24(60.58%)d6.97(34.47%) 0.000053838 - 0.687376424
217 RY*(9)Br7 s(9.58%)p6.39(61.19%)d3.05(29.24%) 0.000033378 - 0.856437831
218 RY*(10)Br7 s(13.96%)p4.48(62.49%)d1.69(23.55%) 0.000012867 - 0.642916854
219 RY*(11)Br7 s(98.31%)p0.01(1.04%)d0.01(0.65%) 0.000001033 - 14.769688839
220 RY*(12)Br7 s(8.75%)p5.64(49.37%)d4.79(41.88%) 0.000004580 - 0.657333931
221 RY*(13)Br7 s(0.23%)p99.99(96.38%)d14.86(3.40%) 0.000004379 - 2.321709141
222 RY*(14)Br7 s(0.00%)p1.00(99.91%)d0.00(0.08%) 0.000000304 - 12.109795863
223 RY*(15)Br7 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 284.796786023
224 RY*(16)Br7 s(99.98%)p0.00(0.01%)d0.00(0.01%) 0.000000055 - 100.952720675
225 RY*(17)Br7 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 959.401509655
226 RY*(18)Br7 s(0.01%)p1.00(95.48%)d0.05(4.51%) 0.000007463 - 2.550270030
227 RY*(19)Br7 s(0.03%)p99.99(99.80%)d6.58(0.17%) 0.000000516 - 12.127483743
228 RY*(20)Br7 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000003 - 284.808035376
229 RY*(21)Br7 s(0.01%)p99.99(99.87%)d11.75(0.12%) 0.000000260 - 12.068969625
230 RY*(22)Br7 s(0.01%)p99.99(8.06%)d99.99(91.93%) 0.000001825 - 1.877178371
231 RY*(23)Br7 s(0.02%)p2.51(0.05%)d99.99(99.92%) 0.000000256 - 6.139684253
232 RY*(24)Br7 s(75.70%)p0.14(10.39%)d0.18(13.91%) 0.000006889 - 1.224276470
233 RY*(25)Br7 s(0.13%)p78.21(10.29%)d99.99(89.58%) 0.000002953 - 1.858386545
234 RY*(26)Br7 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000000311 - 6.159864261
235 RY*(27)Br7 s(4.67%)p7.20(33.65%)d13.19(61.67%) 0.000003953 - 1.002098601
236 RY*(28)Br7 s(2.52%)p4.13(10.38%)d34.62(87.10%) 0.000001751 - 1.795154705
237 RY*(29)Br7 s(0.00%)p1.00(0.29%)d99.99(99.71%) 0.000000360 - 6.121328890
238 RY*(30)Br7 s(0.56%)p99.99(94.24%)d9.22(5.19%) 0.000003907 - 2.365584703
239 RY*(31)Br7 s(0.10%)p4.76(0.49%)d99.99(99.41%) 0.000001070 - 1.957061663
240 RY*(32)Br7 s(0.01%)p1.00(0.04%)d99.99(99.96%) 0.000000175 - 6.151584350
241 RY*(33)Br7 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000002 - 284.799107430
242 RY*(34)Br7 s(0.19%)p35.73(6.91%)d99.99(92.90%) 0.000006249 - 1.924133343
243 RY*(35)Br7 s(0.06%)p2.35(0.14%)d99.99(99.80%) 0.000000384 - 6.173075112
244 RY*(1)H8 s(96.64%)p0.03(3.36%) 0.002019481 - 0.998644385
245 RY*(2)H8 s(52.34%)p0.91(47.66%) 0.000203807 - 1.976185147
246 RY*(3)H8 s(27.44%)p2.64(72.56%) 0.000097828 - 1.930486003
247 RY*(4)H8 s(0.88%)p99.99(99.12%) 0.000086349 - 2.248437864
248 RY*(5)H8 s(22.86%)p3.37(77.14%) 0.000069845 - 1.873142838
249 RY*(1)H9 s(98.83%)p0.01(1.17%) 0.001735403 - 0.960611786
250 RY*(2)H9 s(38.27%)p1.61(61.73%) 0.000126126 - 2.000828255
251 RY*(3)H9 s(0.06%)p99.99(99.94%) 0.000127845 - 2.230366426
252 RY*(4)H9 s(51.13%)p0.96(48.87%) 0.000083094 - 2.440825644
253 RY*(5)H9 s(11.74%)p7.52(88.26%) 0.000043579 - 2.517107090
254 RY*(1)H10 s(98.11%)p0.02(1.89%) 0.000951779 - 0.856685970
255 RY*(2)H10 s(60.23%)p0.66(39.77%) 0.000165911 - 2.081020160
256 RY*(3)H10 s(0.36%)p99.99(99.64%) 0.000118710 - 2.245855045
257 RY*(4)H10 s(35.42%)p1.82(64.58%) 0.000067434 - 2.394473682
258 RY*(5)H10 s(5.91%)p15.91(94.09%) 0.000039572 - 2.603582040
259 RY*(1)H11 s(98.17%)p0.02(1.83%) 0.001540389 - 0.888267930
260 RY*(2)H11 s(3.68%)p26.19(96.32%) 0.000135284 - 2.200137870
261 RY*(3)H11 s(54.96%)p0.82(45.04%) 0.000120541 - 2.032747566
262 RY*(4)H11 s(37.84%)p1.64(62.16%) 0.000099265 - 2.324645983
263 RY*(5)H11 s(5.39%)p17.54(94.61%) 0.000037685 - 2.650477386
264 RY*(1)H12 s(96.85%)p0.03(3.15%) 0.000910245 - 0.762017824
265 RY*(2)H12 s(52.05%)p0.92(47.95%) 0.000162676 - 2.101029311
266 RY*(3)H12 s(1.68%)p58.37(98.32%) 0.000133691 - 2.210468444
267 RY*(4)H12 s(45.05%)p1.22(54.95%) 0.000058593 - 2.185220285
268 RY*(5)H12 s(4.40%)p21.75(95.60%) 0.000024485 - 2.866617328
269 RY*(1)H13 s(98.17%)p0.02(1.83%) 0.001540389 - 0.888267930
270 RY*(2)H13 s(3.68%)p26.19(96.32%) 0.000135284 - 2.200137870
271 RY*(3)H13 s(54.96%)p0.82(45.04%) 0.000120541 - 2.032747567
272 RY*(4)H13 s(37.84%)p1.64(62.16%) 0.000099265 - 2.324645984
273 RY*(5)H13 s(5.39%)p17.54(94.61%) 0.000037685 - 2.650477384
274 RY*(1)H14 s(96.85%)p0.03(3.15%) 0.000910245 - 0.762017824
275 RY*(2)H14 s(52.05%)p0.92(47.95%) 0.000162676 - 2.101029311
276 RY*(3)H14 s(1.68%)p58.37(98.32%) 0.000133691 - 2.210468444
277 RY*(4)H14 s(45.05%)p1.22(54.95%) 0.000058593 - 2.185220285
278 RY*(5)H14 s(4.40%)p21.75(95.60%) 0.000024485 - 2.866617328
279 RY*(1)H15 s(98.83%)p0.01(1.17%) 0.001735403 - 0.960611786
280 RY*(2)H15 s(38.27%)p1.61(61.73%) 0.000126126 - 2.000828255
281 RY*(3)H15 s(0.06%)p99.99(99.94%) 0.000127845 - 2.230366426
282 RY*(4)H15 s(51.13%)p0.96(48.87%) 0.000083094 - 2.440825644
283 RY*(5)H15 s(11.74%)p7.52(88.26%) 0.000043579 - 2.517107089
284 RY*(1)H16 s(98.11%)p0.02(1.89%) 0.000951779 - 0.856685970
285 RY*(2)H16 s(60.23%)p0.66(39.77%) 0.000165911 - 2.081020160
286 RY*(3)H16 s(0.36%)p99.99(99.64%) 0.000118710 - 2.245855045
287 RY*(4)H16 s(35.42%)p1.82(64.58%) 0.000067434 - 2.394473682
288 RY*(5)H16 s(5.91%)p15.91(94.09%) 0.000039572 - 2.603582040
289 RY*(1)H17 s(96.64%)p0.03(3.36%) 0.002019481 - 0.998644385
290 RY*(2)H17 s(52.34%)p0.91(47.66%) 0.000203807 - 1.976185147
291 RY*(3)H17 s(27.44%)p2.64(72.56%) 0.000097828 - 1.930486003
292 RY*(4)H17 s(0.88%)p99.99(99.12%) 0.000086349 - 2.248437863
293 RY*(5)H17 s(22.86%)p3.37(77.14%) 0.000069845 - 1.873142839
294 RY*(1)Br18 s(14.17%)p3.62(51.29%)d2.44(34.54%) 0.001703312 - 0.570356807
295 RY*(2)Br18 s(7.82%)p6.67(52.17%)d5.11(40.00%) 0.001237813 - 0.661375300
296 RY*(3)Br18 s(17.05%)p3.59(61.15%)d1.28(21.79%) 0.001098307 - 0.588939017
297 RY*(4)Br18 s(22.48%)p0.35(7.82%)d3.10(69.71%) 0.000424011 - 0.433155471
298 RY*(5)Br18 s(15.89%)p2.67(42.44%)d2.62(41.67%) 0.000360312 - 0.559522326
299 RY*(6)Br18 s(0.08%)p99.99(14.41%)d99.99(85.51%) 0.000156362 - 0.574230864
300 RY*(7)Br18 s(2.61%)p26.80(70.03%)d10.47(27.36%) 0.000103061 - 0.598292808
301 RY*(8)Br18 s(4.95%)p12.24(60.58%)d6.97(34.47%) 0.000053838 - 0.687376425
302 RY*(9)Br18 s(9.58%)p6.39(61.19%)d3.05(29.24%) 0.000033378 - 0.856437836
303 RY*(10)Br18 s(13.96%)p4.48(62.49%)d1.69(23.55%) 0.000012867 - 0.642916857
304 RY*(11)Br18 s(98.31%)p0.01(1.04%)d0.01(0.65%) 0.000001033 - 14.769688845
305 RY*(12)Br18 s(8.75%)p5.64(49.37%)d4.79(41.88%) 0.000004580 - 0.657333930
306 RY*(13)Br18 s(0.23%)p99.99(96.38%)d14.86(3.40%) 0.000004379 - 2.321709146
307 RY*(14)Br18 s(0.00%)p1.00(99.91%)d0.00(0.08%) 0.000000304 - 12.109795861
308 RY*(15)Br18 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 284.796786021
309 RY*(16)Br18 s(99.98%)p0.00(0.01%)d0.00(0.01%) 0.000000055 - 100.952738199
310 RY*(17)Br18 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 959.401492119
311 RY*(18)Br18 s(0.01%)p1.00(95.48%)d0.05(4.51%) 0.000007463 - 2.550270034
312 RY*(19)Br18 s(0.03%)p99.99(99.80%)d6.58(0.17%) 0.000000516 - 12.127483739
313 RY*(20)Br18 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000003 - 284.808035374
314 RY*(21)Br18 s(0.01%)p99.99(99.87%)d11.75(0.12%) 0.000000260 - 12.068969624
315 RY*(22)Br18 s(0.01%)p99.99(8.06%)d99.99(91.93%) 0.000001825 - 1.877178371
316 RY*(23)Br18 s(0.02%)p2.51(0.05%)d99.99(99.92%) 0.000000256 - 6.139684253
317 RY*(24)Br18 s(75.70%)p0.14(10.39%)d0.18(13.91%) 0.000006889 - 1.224276468
318 RY*(25)Br18 s(0.13%)p78.21(10.29%)d99.99(89.58%) 0.000002953 - 1.858386545
319 RY*(26)Br18 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000000311 - 6.159864261
320 RY*(27)Br18 s(4.67%)p7.20(33.65%)d13.19(61.67%) 0.000003953 - 1.002098602
321 RY*(28)Br18 s(2.52%)p4.13(10.38%)d34.62(87.10%) 0.000001751 - 1.795154704
322 RY*(29)Br18 s(0.00%)p1.00(0.29%)d99.99(99.71%) 0.000000360 - 6.121328890
323 RY*(30)Br18 s(0.56%)p99.99(94.24%)d9.22(5.19%) 0.000003907 - 2.365584707
324 RY*(31)Br18 s(0.10%)p4.76(0.49%)d99.99(99.41%) 0.000001070 - 1.957061663
325 RY*(32)Br18 s(0.01%)p1.00(0.04%)d99.99(99.96%) 0.000000175 - 6.151584350
326 RY*(33)Br18 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000002 - 284.799107428
327 RY*(34)Br18 s(0.19%)p35.73(6.91%)d99.99(92.90%) 0.000006249 - 1.924133343
328 RY*(35)Br18 s(0.06%)p2.35(0.14%)d99.99(99.80%) 0.000000384 - 6.173075112

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1911, 1912 1.973268007 - -0.647942647
2 BD(1)C1-C6 1913, 1914 1.985066439 - -0.681642957
3 BD(1)C1-H17 1915, 1916 1.975484341 - -0.535003018
4 BD(1)C1-Br18 1917, 1918 1.978617641 - -0.582672955
5 BD(1)C2-C3 1919, 1920 1.972838671 - -0.616741053
6 BD(1)C2-H15 1921, 1922 1.977577867 - -0.507605589
7 BD(1)C2-H16 1923, 1924 1.976779196 - -0.507335486
8 BD(1)C3-C4 1925, 1926 1.983235076 - -0.617000519
9 BD(1)C3-H13 1927, 1928 1.978650868 - -0.504838649
10 BD(1)C3-H14 1929, 1930 1.977109865 - -0.504479251
11 BD(1)C4-C5 1931, 1932 1.972838671 - -0.616741053
12 BD(1)C4-H11 1933, 1934 1.978650868 - -0.504838649
13 BD(1)C4-H12 1935, 1936 1.977109865 - -0.504479251
14 BD(1)C5-C6 1937, 1938 1.973268007 - -0.647942647
15 BD(1)C5-H9 1939, 1940 1.977577867 - -0.507605589
16 BD(1)C5-H10 1941, 1942 1.976779196 - -0.507335486
17 BD(1)C6-Br7 1943, 1944 1.978617640 - -0.582672955
18 BD(1)C6-H8 1945, 1946 1.975484341 - -0.535003018
19 CR(1)C1 1947 1.998874308 - -10.113233695
20 CR(1)C2 1948 1.999183430 - -10.045670455
21 CR(1)C3 1949 1.999273691 - -10.044891551
22 CR(1)C4 1950 1.999273691 - -10.044891551
23 CR(1)C5 1951 1.999183430 - -10.045670455
24 CR(1)C6 1952 1.998874308 - -10.113233695
25 CR(1)Br7 1953 1.999999997 - -481.456721902
26 CR(2)Br7 1954 1.999999884 - -60.613313904
27 CR(3)Br7 1955 1.999839232 - -11.505434705
28 CR(4)Br7 1956 1.999999921 - -56.045367636
29 CR(5)Br7 1957 1.999961637 - -6.723326458
30 CR(6)Br7 1958 1.999999920 - -56.044972510
31 CR(7)Br7 1959 1.999979439 - -6.722352970
32 CR(8)Br7 1960 1.999999857 - -56.046678084
33 CR(9)Br7 1961 1.999935091 - -6.726553395
34 CR(10)Br7 1962 1.999947312 - -2.609718787
35 CR(11)Br7 1963 1.999855845 - -2.614134072
36 CR(12)Br7 1964 1.999908188 - -2.613157563
37 CR(13)Br7 1965 1.999961065 - -2.609735781
38 CR(14)Br7 1966 1.999907943 - -2.615006092
39 CR(1)Br18 1967 1.999999997 - -481.456722929
40 CR(2)Br18 1968 1.999999884 - -60.613312877
41 CR(3)Br18 1969 1.999839232 - -11.505434705
42 CR(4)Br18 1970 1.999999921 - -56.045367636
43 CR(5)Br18 1971 1.999961637 - -6.723326458
44 CR(6)Br18 1972 1.999999920 - -56.044972510
45 CR(7)Br18 1973 1.999979439 - -6.722352970
46 CR(8)Br18 1974 1.999999857 - -56.046678084
47 CR(9)Br18 1975 1.999935091 - -6.726553395
48 CR(10)Br18 1976 1.999947312 - -2.609718787
49 CR(11)Br18 1977 1.999855845 - -2.614134072
50 CR(12)Br18 1978 1.999908188 - -2.613157563
51 CR(13)Br18 1979 1.999961065 - -2.609735781
52 CR(14)Br18 1980 1.999907944 - -2.615006093
53 LP(1)Br7 1981 1.996621336 - -0.976013263
54 LP(2)Br7 1982 1.979885903 - -0.292542153
55 LP(3)Br7 1983 1.976383633 - -0.288946737
56 LP(1)Br18 1984 1.996621336 - -0.976013263
57 LP(2)Br18 1985 1.979885903 - -0.292542153
58 LP(3)Br18 1986 1.976383634 - -0.288946737
59 RY*(1)C1 1987 0.006741621 - 0.833366494
60 RY*(2)C1 1988 0.005304435 - 0.582967493
61 RY*(3)C1 1989 0.004272253 - 0.603029038
62 RY*(4)C1 1990 0.002210924 - 1.164884702
63 RY*(5)C1 1991 0.000852248 - 1.266468158
64 RY*(6)C1 1992 0.000669267 - 1.283935170
65 RY*(7)C1 1993 0.000515667 - 1.290863088
66 RY*(8)C1 1994 0.000394459 - 1.178603109
67 RY*(9)C1 1995 0.000227515 - 2.668140508
68 RY*(10)C1 1996 0.000175843 - 1.880120977
69 RY*(11)C1 1997 0.000102144 - 1.020668162
70 RY*(12)C1 1998 0.000076532 - 1.818700886
71 RY*(13)C1 1999 0.000050269 - 2.308805529
72 RY*(14)C1 2000 0.000053714 - 1.398381580
73 RY*(15)C1 2001 0.000046714 - 2.507646189
74 RY*(16)C1 2002 0.000007109 - 3.318412642
75 RY*(17)C1 2003 0.000000526 - 22.984405697
76 RY*(18)C1 2004 0.000008937 - 2.981356381
77 RY*(19)C1 2005 0.000009119 - 1.618153933
78 RY*(20)C1 2006 0.000006427 - 3.255895654
79 RY*(21)C1 2007 0.000005886 - 3.133002954
80 RY*(22)C1 2008 0.000009728 - 2.990117436
81 RY*(1)C2 2009 0.006138035 - 0.814157501
82 RY*(2)C2 2010 0.003799125 - 0.716640128
83 RY*(3)C2 2011 0.001045804 - 1.125942939
84 RY*(4)C2 2012 0.000757776 - 1.033422480
85 RY*(5)C2 2013 0.000655190 - 1.286143312
86 RY*(6)C2 2014 0.000473522 - 0.903188083
87 RY*(7)C2 2015 0.000367919 - 2.087211556
88 RY*(8)C2 2016 0.000194381 - 1.704332592
89 RY*(9)C2 2017 0.000125633 - 1.982176615
90 RY*(10)C2 2018 0.000073744 - 1.978770880
91 RY*(11)C2 2019 0.000051199 - 1.136338585
92 RY*(12)C2 2020 0.000056357 - 2.175773203
93 RY*(13)C2 2021 0.000028481 - 1.884848992
94 RY*(14)C2 2022 0.000014398 - 1.540752124
95 RY*(15)C2 2023 0.000002821 - 2.417576513
96 RY*(16)C2 2024 0.000000211 - 23.075243832
97 RY*(17)C2 2025 0.000007549 - 0.951532376
98 RY*(18)C2 2026 0.000009918 - 2.797929671
99 RY*(19)C2 2027 0.000000966 - 3.077428322
100 RY*(20)C2 2028 0.000008581 - 3.114545144
101 RY*(21)C2 2029 0.000006928 - 3.089038120
102 RY*(22)C2 2030 0.000005100 - 2.912559841
103 RY*(1)C3 2031 0.004609287 - 0.844865890
104 RY*(2)C3 2032 0.001612970 - 1.327163184
105 RY*(3)C3 2033 0.000867022 - 0.947473376
106 RY*(4)C3 2034 0.000738081 - 1.029706768
107 RY*(5)C3 2035 0.000662614 - 0.934778411
108 RY*(6)C3 2036 0.000277775 - 1.092514534
109 RY*(7)C3 2037 0.000201064 - 2.904066512
110 RY*(8)C3 2038 0.000186010 - 1.419108368
111 RY*(9)C3 2039 0.000101205 - 1.354880693
112 RY*(10)C3 2040 0.000065665 - 2.651631930
113 RY*(11)C3 2041 0.000046294 - 1.488759450
114 RY*(12)C3 2042 0.000038379 - 1.590540607
115 RY*(13)C3 2043 0.000017774 - 2.778832859
116 RY*(14)C3 2044 0.000010943 - 1.564770740
117 RY*(15)C3 2045 0.000010596 - 2.998476208
118 RY*(16)C3 2046 0.000004142 - 3.091987687
119 RY*(17)C3 2047 0.000005146 - 2.313962141
120 RY*(18)C3 2048 0.000010845 - 1.510318294
121 RY*(19)C3 2049 0.000000030 - 22.913439126
122 RY*(20)C3 2050 0.000008063 - 2.963904147
123 RY*(21)C3 2051 0.000003421 - 1.279331585
124 RY*(22)C3 2052 0.000002182 - 2.693250224
125 RY*(1)C4 2053 0.004609287 - 0.844865890
126 RY*(2)C4 2054 0.001612970 - 1.327163182
127 RY*(3)C4 2055 0.000867022 - 0.947473370
128 RY*(4)C4 2056 0.000738081 - 1.029706761
129 RY*(5)C4 2057 0.000662614 - 0.934778416
130 RY*(6)C4 2058 0.000277775 - 1.092514517
131 RY*(7)C4 2059 0.000201064 - 2.904066516
132 RY*(8)C4 2060 0.000186010 - 1.419108350
133 RY*(9)C4 2061 0.000101205 - 1.354880700
134 RY*(10)C4 2062 0.000065665 - 2.651631928
135 RY*(11)C4 2063 0.000046294 - 1.488759457
136 RY*(12)C4 2064 0.000038379 - 1.590540600
137 RY*(13)C4 2065 0.000017774 - 2.778832978
138 RY*(14)C4 2066 0.000010943 - 1.564770740
139 RY*(15)C4 2067 0.000010596 - 2.998476243
140 RY*(16)C4 2068 0.000004142 - 3.091987671
141 RY*(17)C4 2069 0.000005146 - 2.313962130
142 RY*(18)C4 2070 0.000010845 - 1.510318295
143 RY*(19)C4 2071 0.000000030 - 22.913439087
144 RY*(20)C4 2072 0.000008063 - 2.963904148
145 RY*(21)C4 2073 0.000003421 - 1.279331504
146 RY*(22)C4 2074 0.000002182 - 2.693250252
147 RY*(1)C5 2075 0.006138035 - 0.814157501
148 RY*(2)C5 2076 0.003799125 - 0.716640128
149 RY*(3)C5 2077 0.001045804 - 1.125942940
150 RY*(4)C5 2078 0.000757776 - 1.033422482
151 RY*(5)C5 2079 0.000655190 - 1.286143311
152 RY*(6)C5 2080 0.000473522 - 0.903188078
153 RY*(7)C5 2081 0.000367919 - 2.087211553
154 RY*(8)C5 2082 0.000194381 - 1.704332593
155 RY*(9)C5 2083 0.000125633 - 1.982176616
156 RY*(10)C5 2084 0.000073744 - 1.978770814
157 RY*(11)C5 2085 0.000051199 - 1.136338561
158 RY*(12)C5 2086 0.000056357 - 2.175773230
159 RY*(13)C5 2087 0.000028481 - 1.884848991
160 RY*(14)C5 2088 0.000014398 - 1.540752169
161 RY*(15)C5 2089 0.000002821 - 2.417576556
162 RY*(16)C5 2090 0.000000211 - 23.075243842
163 RY*(17)C5 2091 0.000007549 - 0.951532375
164 RY*(18)C5 2092 0.000009918 - 2.797929661
165 RY*(19)C5 2093 0.000000966 - 3.077428320
166 RY*(20)C5 2094 0.000008581 - 3.114545133
167 RY*(21)C5 2095 0.000006928 - 3.089038105
168 RY*(22)C5 2096 0.000005100 - 2.912559851
169 RY*(1)C6 2097 0.006741621 - 0.833366494
170 RY*(2)C6 2098 0.005304435 - 0.582967493
171 RY*(3)C6 2099 0.004272253 - 0.603029038
172 RY*(4)C6 2100 0.002210924 - 1.164884702
173 RY*(5)C6 2101 0.000852248 - 1.266468149
174 RY*(6)C6 2102 0.000669267 - 1.283935172
175 RY*(7)C6 2103 0.000515667 - 1.290863084
176 RY*(8)C6 2104 0.000394459 - 1.178603110
177 RY*(9)C6 2105 0.000227515 - 2.668140458
178 RY*(10)C6 2106 0.000175843 - 1.880120996
179 RY*(11)C6 2107 0.000102144 - 1.020668154
180 RY*(12)C6 2108 0.000076532 - 1.818700907
181 RY*(13)C6 2109 0.000050269 - 2.308805509
182 RY*(14)C6 2110 0.000053714 - 1.398381475
183 RY*(15)C6 2111 0.000046714 - 2.507646205
184 RY*(16)C6 2112 0.000007109 - 3.318412660
185 RY*(17)C6 2113 0.000000526 - 22.984405750
186 RY*(18)C6 2114 0.000008937 - 2.981356405
187 RY*(19)C6 2115 0.000009119 - 1.618153905
188 RY*(20)C6 2116 0.000006427 - 3.255895652
189 RY*(21)C6 2117 0.000005886 - 3.133002964
190 RY*(22)C6 2118 0.000009728 - 2.990117499
191 RY*(1)Br7 2119 0.001703312 - 0.570356808
192 RY*(2)Br7 2120 0.001237813 - 0.661375300
193 RY*(3)Br7 2121 0.001098307 - 0.588939017
194 RY*(4)Br7 2122 0.000424011 - 0.433155471
195 RY*(5)Br7 2123 0.000360312 - 0.559522326
196 RY*(6)Br7 2124 0.000156362 - 0.574230864
197 RY*(7)Br7 2125 0.000103061 - 0.598292808
198 RY*(8)Br7 2126 0.000053838 - 0.687376424
199 RY*(9)Br7 2127 0.000033378 - 0.856437831
200 RY*(10)Br7 2128 0.000012867 - 0.642916854
201 RY*(11)Br7 2129 0.000001033 - 14.769688839
202 RY*(12)Br7 2130 0.000004580 - 0.657333931
203 RY*(13)Br7 2131 0.000004379 - 2.321709141
204 RY*(14)Br7 2132 0.000000304 - 12.109795863
205 RY*(15)Br7 2133 0.000000001 - 284.796786023
206 RY*(16)Br7 2134 0.000000055 - 100.952720675
207 RY*(17)Br7 2135 0.000000000 - 959.401509655
208 RY*(18)Br7 2136 0.000007463 - 2.550270030
209 RY*(19)Br7 2137 0.000000516 - 12.127483743
210 RY*(20)Br7 2138 0.000000003 - 284.808035376
211 RY*(21)Br7 2139 0.000000260 - 12.068969625
212 RY*(22)Br7 2140 0.000001825 - 1.877178371
213 RY*(23)Br7 2141 0.000000256 - 6.139684253
214 RY*(24)Br7 2142 0.000006889 - 1.224276470
215 RY*(25)Br7 2143 0.000002953 - 1.858386545
216 RY*(26)Br7 2144 0.000000311 - 6.159864261
217 RY*(27)Br7 2145 0.000003953 - 1.002098601
218 RY*(28)Br7 2146 0.000001751 - 1.795154705
219 RY*(29)Br7 2147 0.000000360 - 6.121328890
220 RY*(30)Br7 2148 0.000003907 - 2.365584703
221 RY*(31)Br7 2149 0.000001070 - 1.957061663
222 RY*(32)Br7 2150 0.000000175 - 6.151584350
223 RY*(33)Br7 2151 0.000000002 - 284.799107430
224 RY*(34)Br7 2152 0.000006249 - 1.924133343
225 RY*(35)Br7 2153 0.000000384 - 6.173075112
226 RY*(1)H8 2154 0.002019481 - 0.998644385
227 RY*(2)H8 2155 0.000203807 - 1.976185147
228 RY*(3)H8 2156 0.000097828 - 1.930486003
229 RY*(4)H8 2157 0.000086349 - 2.248437864
230 RY*(5)H8 2158 0.000069845 - 1.873142838
231 RY*(1)H9 2159 0.001735403 - 0.960611786
232 RY*(2)H9 2160 0.000126126 - 2.000828255
233 RY*(3)H9 2161 0.000127845 - 2.230366426
234 RY*(4)H9 2162 0.000083094 - 2.440825644
235 RY*(5)H9 2163 0.000043579 - 2.517107090
236 RY*(1)H10 2164 0.000951779 - 0.856685970
237 RY*(2)H10 2165 0.000165911 - 2.081020160
238 RY*(3)H10 2166 0.000118710 - 2.245855045
239 RY*(4)H10 2167 0.000067434 - 2.394473682
240 RY*(5)H10 2168 0.000039572 - 2.603582040
241 RY*(1)H11 2169 0.001540389 - 0.888267930
242 RY*(2)H11 2170 0.000135284 - 2.200137870
243 RY*(3)H11 2171 0.000120541 - 2.032747566
244 RY*(4)H11 2172 0.000099265 - 2.324645983
245 RY*(5)H11 2173 0.000037685 - 2.650477386
246 RY*(1)H12 2174 0.000910245 - 0.762017824
247 RY*(2)H12 2175 0.000162676 - 2.101029311
248 RY*(3)H12 2176 0.000133691 - 2.210468444
249 RY*(4)H12 2177 0.000058593 - 2.185220285
250 RY*(5)H12 2178 0.000024485 - 2.866617328
251 RY*(1)H13 2179 0.001540389 - 0.888267930
252 RY*(2)H13 2180 0.000135284 - 2.200137870
253 RY*(3)H13 2181 0.000120541 - 2.032747567
254 RY*(4)H13 2182 0.000099265 - 2.324645984
255 RY*(5)H13 2183 0.000037685 - 2.650477384
256 RY*(1)H14 2184 0.000910245 - 0.762017824
257 RY*(2)H14 2185 0.000162676 - 2.101029311
258 RY*(3)H14 2186 0.000133691 - 2.210468444
259 RY*(4)H14 2187 0.000058593 - 2.185220285
260 RY*(5)H14 2188 0.000024485 - 2.866617328
261 RY*(1)H15 2189 0.001735403 - 0.960611786
262 RY*(2)H15 2190 0.000126126 - 2.000828255
263 RY*(3)H15 2191 0.000127845 - 2.230366426
264 RY*(4)H15 2192 0.000083094 - 2.440825644
265 RY*(5)H15 2193 0.000043579 - 2.517107089
266 RY*(1)H16 2194 0.000951779 - 0.856685970
267 RY*(2)H16 2195 0.000165911 - 2.081020160
268 RY*(3)H16 2196 0.000118710 - 2.245855045
269 RY*(4)H16 2197 0.000067434 - 2.394473682
270 RY*(5)H16 2198 0.000039572 - 2.603582040
271 RY*(1)H17 2199 0.002019481 - 0.998644385
272 RY*(2)H17 2200 0.000203807 - 1.976185147
273 RY*(3)H17 2201 0.000097828 - 1.930486003
274 RY*(4)H17 2202 0.000086349 - 2.248437863
275 RY*(5)H17 2203 0.000069845 - 1.873142839
276 RY*(1)Br18 2204 0.001703312 - 0.570356807
277 RY*(2)Br18 2205 0.001237813 - 0.661375300
278 RY*(3)Br18 2206 0.001098307 - 0.588939017
279 RY*(4)Br18 2207 0.000424011 - 0.433155471
280 RY*(5)Br18 2208 0.000360312 - 0.559522326
281 RY*(6)Br18 2209 0.000156362 - 0.574230864
282 RY*(7)Br18 2210 0.000103061 - 0.598292808
283 RY*(8)Br18 2211 0.000053838 - 0.687376425
284 RY*(9)Br18 2212 0.000033378 - 0.856437836
285 RY*(10)Br18 2213 0.000012867 - 0.642916857
286 RY*(11)Br18 2214 0.000001033 - 14.769688845
287 RY*(12)Br18 2215 0.000004580 - 0.657333930
288 RY*(13)Br18 2216 0.000004379 - 2.321709146
289 RY*(14)Br18 2217 0.000000304 - 12.109795861
290 RY*(15)Br18 2218 0.000000001 - 284.796786021
291 RY*(16)Br18 2219 0.000000055 - 100.952738199
292 RY*(17)Br18 2220 0.000000000 - 959.401492119
293 RY*(18)Br18 2221 0.000007463 - 2.550270034
294 RY*(19)Br18 2222 0.000000516 - 12.127483739
295 RY*(20)Br18 2223 0.000000003 - 284.808035374
296 RY*(21)Br18 2224 0.000000260 - 12.068969624
297 RY*(22)Br18 2225 0.000001825 - 1.877178371
298 RY*(23)Br18 2226 0.000000256 - 6.139684253
299 RY*(24)Br18 2227 0.000006889 - 1.224276468
300 RY*(25)Br18 2228 0.000002953 - 1.858386545
301 RY*(26)Br18 2229 0.000000311 - 6.159864261
302 RY*(27)Br18 2230 0.000003953 - 1.002098602
303 RY*(28)Br18 2231 0.000001751 - 1.795154704
304 RY*(29)Br18 2232 0.000000360 - 6.121328890
305 RY*(30)Br18 2233 0.000003907 - 2.365584707
306 RY*(31)Br18 2234 0.000001070 - 1.957061663
307 RY*(32)Br18 2235 0.000000175 - 6.151584350
308 RY*(33)Br18 2236 0.000000002 - 284.799107428
309 RY*(34)Br18 2237 0.000006249 - 1.924133343
310 RY*(35)Br18 2238 0.000000384 - 6.173075112
311 BD*(1)C1-C2 0.025507060 - 0.352116178
312 BD*(1)C1-C6 0.033731688 - 0.345978612
313 BD*(1)C1-H17 0.027271897 - 0.390690098
314 BD*(1)C1-Br18 0.042802991 - 0.036020858
315 BD*(1)C2-C3 0.018394672 - 0.366626015
316 BD*(1)C2-H15 0.017716775 - 0.380748618
317 BD*(1)C2-H16 0.012122295 - 0.393881470
318 BD*(1)C3-C4 0.013900508 - 0.373925345
319 BD*(1)C3-H13 0.017145113 - 0.379299117
320 BD*(1)C3-H14 0.011792208 - 0.390332031
321 BD*(1)C4-C5 0.018394672 - 0.366626015
322 BD*(1)C4-H11 0.017145113 - 0.379299117
323 BD*(1)C4-H12 0.011792208 - 0.390332031
324 BD*(1)C5-C6 0.025507060 - 0.352116178
325 BD*(1)C5-H9 0.017716775 - 0.380748618
326 BD*(1)C5-H10 0.012122295 - 0.393881470
327 BD*(1)C6-Br7 0.042802991 - 0.036020858
328 BD*(1)C6-H8 0.027271897 - 0.390690098

Quote

WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON.