WebMO Job Summary

106563: C8H8OBr(+1) protonated 4'-bromoacetophenone C1, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C8H8BrO(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2958.89154112 Hartree
Dipole Moment 10.3644 Debye
Server class (107319)
CPU time 466 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.6127084 0.12050698087
b 0.3699097 0.01233885944
c 0.3362635 0.01121654301

Partial Charges

Atom Symbol Charge
1 C -0.522158  
2 C 0.416154  
3 C 0.727990  
4 C 0.284726  
5 C -0.576128  
6 C 0.805655  
7 C -0.562056  
8 C -0.857351  
9 H 0.121608  
10 H 0.153301  
11 Br 0.109203  
12 H 0.154889  
13 H 0.149727  
14 O -0.285387  
15 H 0.321496  
16 H 0.169913  
17 H 0.169850  
18 H 0.218567  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -482.96702
2 - 2 - -62.621
3 - 2 - -56.44097
4 - 2 - -56.43721
5 - 2 - -56.43652
6 - 2 - -19.38665
7 - 2 - -10.48663
8 - 2 - -10.40995
9 - 2 - -10.37309
10 - 2 - -10.36818
11 - 2 - -10.36363
12 - 2 - -10.36323
13 - 2 - -10.35018
14 - 2 - -10.34945
15 - 2 - -8.8394
16 - 2 - -6.67079
17 - 2 - -6.65864
18 - 2 - -6.65656
19 - 2 - -2.78123
20 - 2 - -2.77797
21 - 2 - -2.77642
22 - 2 - -2.76666
23 - 2 - -2.76662
24 - 2 - -1.30837
25 - 2 - -1.05615
26 - 2 - -0.99904
27 - 2 - -0.95329
28 - 2 - -0.93604
29 - 2 - -0.90699
30 - 2 - -0.84862
31 - 2 - -0.7929
32 - 2 - -0.77415
33 - 2 - -0.71939
34 - 2 - -0.70363
35 - 2 - -0.65507
36 - 2 - -0.64356
37 - 2 - -0.63782
38 - 2 - -0.62064
39 - 2 - -0.60836
40 - 2 - -0.58147
41 - 2 - -0.58028
42 - 2 - -0.56777
43 - 2 - -0.55773
44 - 2 - -0.53093
45 - 2 - -0.52492
46 - 2 - -0.48301
47 - 2 - -0.43862
48 - 2 - -0.43368
49 - 2 - -0.41348
50 - 0 - -0.28233
51 - 0 - -0.18603
52 - 0 - -0.15904
53 - 0 - -0.15769
54 - 0 - -0.14416
55 - 0 - -0.11777
56 - 0 - -0.10314
57 - 0 - -0.09213
58 - 0 - -0.08737
59 - 0 - -0.08551
60 - 0 - -0.08347
61 - 0 - -0.05778
62 - 0 - -0.05477
63 - 0 - -0.0537
64 - 0 - -0.05282
65 - 0 - -0.04634
66 - 0 - -0.04429
67 - 0 - -0.02662
68 - 0 - -0.01815
69 - 0 - -0.01247
70 - 0 - -0.00873
71 - 0 - -0.00451
72 - 0 - -0.00094
73 - 0 - 0.00355
74 - 0 - 0.00808
75 - 0 - 0.01312
76 - 0 - 0.02247
77 - 0 - 0.02735
78 - 0 - 0.03276
79 - 0 - 0.03401
80 - 0 - 0.03751
81 - 0 - 0.04684
82 - 0 - 0.05138
83 - 0 - 0.05357
84 - 0 - 0.05689
85 - 0 - 0.07073
86 - 0 - 0.07577
87 - 0 - 0.07893
88 - 0 - 0.08391
89 - 0 - 0.08866
90 - 0 - 0.09164
91 - 0 - 0.10206
92 - 0 - 0.10438
93 - 0 - 0.10971
94 - 0 - 0.11866
95 - 0 - 0.12059
96 - 0 - 0.13162
97 - 0 - 0.13804
98 - 0 - 0.14468
99 - 0 - 0.15066
100 - 0 - 0.1553
101 - 0 - 0.16356
102 - 0 - 0.17196
103 - 0 - 0.17322
104 - 0 - 0.17794
105 - 0 - 0.18885
106 - 0 - 0.20283
107 - 0 - 0.21231
108 - 0 - 0.21773
109 - 0 - 0.22862
110 - 0 - 0.23805
111 - 0 - 0.24788
112 - 0 - 0.26814
113 - 0 - 0.27977
114 - 0 - 0.28907
115 - 0 - 0.29716
116 - 0 - 0.31451
117 - 0 - 0.32449
118 - 0 - 0.33864
119 - 0 - 0.34195
120 - 0 - 0.3534
121 - 0 - 0.36119
122 - 0 - 0.36672
123 - 0 - 0.37182
124 - 0 - 0.38267
125 - 0 - 0.38748
126 - 0 - 0.3958
127 - 0 - 0.39872
128 - 0 - 0.40391
129 - 0 - 0.41791
130 - 0 - 0.4317
131 - 0 - 0.43373
132 - 0 - 0.44173
133 - 0 - 0.45323
134 - 0 - 0.46615
135 - 0 - 0.47122
136 - 0 - 0.47831
137 - 0 - 0.4928
138 - 0 - 0.50682
139 - 0 - 0.50858
140 - 0 - 0.5132
141 - 0 - 0.52205
142 - 0 - 0.53607
143 - 0 - 0.53923
144 - 0 - 0.5463
145 - 0 - 0.55073
146 - 0 - 0.56919
147 - 0 - 0.59117
148 - 0 - 0.6002
149 - 0 - 0.60864
150 - 0 - 0.61821
151 - 0 - 0.62894
152 - 0 - 0.63585
153 - 0 - 0.64744
154 - 0 - 0.65744
155 - 0 - 0.67904
156 - 0 - 0.68581
157 - 0 - 0.69384
158 - 0 - 0.69952
159 - 0 - 0.71966
160 - 0 - 0.73797
161 - 0 - 0.75293
162 - 0 - 0.76227
163 - 0 - 0.7656
164 - 0 - 0.8011
165 - 0 - 0.82549
166 - 0 - 0.83322
167 - 0 - 0.85455
168 - 0 - 0.85515
169 - 0 - 0.88884
170 - 0 - 0.89233
171 - 0 - 0.90573
172 - 0 - 0.9326
173 - 0 - 0.95789
174 - 0 - 0.96945
175 - 0 - 0.98384
176 - 0 - 0.98633
177 - 0 - 1.00399
178 - 0 - 1.02777
179 - 0 - 1.05094
180 - 0 - 1.06632
181 - 0 - 1.084
182 - 0 - 1.11045
183 - 0 - 1.11876
184 - 0 - 1.13485
185 - 0 - 1.14387
186 - 0 - 1.1463
187 - 0 - 1.15484
188 - 0 - 1.17122
189 - 0 - 1.18078
190 - 0 - 1.18685
191 - 0 - 1.22912
192 - 0 - 1.25092
193 - 0 - 1.30649
194 - 0 - 1.31637
195 - 0 - 1.323
196 - 0 - 1.36296
197 - 0 - 1.37886
198 - 0 - 1.40369
199 - 0 - 1.42383
200 - 0 - 1.4461
201 - 0 - 1.46625
202 - 0 - 1.5412
203 - 0 - 1.54671
204 - 0 - 1.57505
205 - 0 - 1.58677
206 - 0 - 1.59332
207 - 0 - 1.60761
208 - 0 - 1.61295
209 - 0 - 1.61918
210 - 0 - 1.65892
211 - 0 - 1.68606
212 - 0 - 1.7057
213 - 0 - 1.73303
214 - 0 - 1.76348
215 - 0 - 1.79072
216 - 0 - 1.80406
217 - 0 - 1.8228
218 - 0 - 1.85091
219 - 0 - 1.87058
220 - 0 - 1.89684
221 - 0 - 1.91272
222 - 0 - 1.96306
223 - 0 - 1.99369
224 - 0 - 2.04336
225 - 0 - 2.06325
226 - 0 - 2.09446
227 - 0 - 2.11807
228 - 0 - 2.13373
229 - 0 - 2.16393
230 - 0 - 2.17419
231 - 0 - 2.19723
232 - 0 - 2.21468
233 - 0 - 2.22698
234 - 0 - 2.29148
235 - 0 - 2.34412
236 - 0 - 2.35687
237 - 0 - 2.40531
238 - 0 - 2.42833
239 - 0 - 2.46767
240 - 0 - 2.47532
241 - 0 - 2.49866
242 - 0 - 2.53248
243 - 0 - 2.57317
244 - 0 - 2.59391
245 - 0 - 2.62078
246 - 0 - 2.62662
247 - 0 - 2.63125
248 - 0 - 2.63256
249 - 0 - 2.66406
250 - 0 - 2.6806
251 - 0 - 2.70535
252 - 0 - 2.7699
253 - 0 - 2.77802
254 - 0 - 2.81091
255 - 0 - 2.84175
256 - 0 - 2.88479
257 - 0 - 2.90729
258 - 0 - 2.9313
259 - 0 - 2.93431
260 - 0 - 2.95384
261 - 0 - 2.98203
262 - 0 - 2.99246
263 - 0 - 3.04955
264 - 0 - 3.05555
265 - 0 - 3.09099
266 - 0 - 3.11178
267 - 0 - 3.12812
268 - 0 - 3.15274
269 - 0 - 3.16852
270 - 0 - 3.17133
271 - 0 - 3.194
272 - 0 - 3.20101
273 - 0 - 3.22688
274 - 0 - 3.2423
275 - 0 - 3.29275
276 - 0 - 3.30738
277 - 0 - 3.31633
278 - 0 - 3.33199
279 - 0 - 3.34489
280 - 0 - 3.37037
281 - 0 - 3.37535
282 - 0 - 3.4004
283 - 0 - 3.42518
284 - 0 - 3.42637
285 - 0 - 3.44279
286 - 0 - 3.45607
287 - 0 - 3.47201
288 - 0 - 3.48219
289 - 0 - 3.48404
290 - 0 - 3.51696
291 - 0 - 3.54576
292 - 0 - 3.59035
293 - 0 - 3.59938
294 - 0 - 3.63917
295 - 0 - 3.66909
296 - 0 - 3.71881
297 - 0 - 3.73515
298 - 0 - 3.76016
299 - 0 - 3.7755
300 - 0 - 3.84967
301 - 0 - 3.85807
302 - 0 - 3.87082
303 - 0 - 3.95758
304 - 0 - 3.99161
305 - 0 - 4.0375
306 - 0 - 4.1244
307 - 0 - 4.20122
308 - 0 - 4.33009
309 - 0 - 4.37223
310 - 0 - 4.52869
311 - 0 - 4.6106
312 - 0 - 4.79063
313 - 0 - 4.80142
314 - 0 - 5.08686
315 - 0 - 5.35022
316 - 0 - 5.83734
317 - 0 - 6.05036
318 - 0 - 6.10242
319 - 0 - 6.1035
320 - 0 - 6.27832
321 - 0 - 6.28978
322 - 0 - 6.62619
323 - 0 - 6.75225
324 - 0 - 6.82037
325 - 0 - 6.85806
326 - 0 - 7.07351
327 - 0 - 7.11524
328 - 0 - 7.4203
329 - 0 - 7.56045
330 - 0 - 7.73848
331 - 0 - 23.47532
332 - 0 - 23.75182
333 - 0 - 23.8083
334 - 0 - 23.85345
335 - 0 - 23.87278
336 - 0 - 23.89105
337 - 0 - 23.97094
338 - 0 - 24.04627
339 - 0 - 47.98103
340 - 0 - 49.7664
341 - 0 - 289.62668
342 - 0 - 289.76768
343 - 0 - 289.97066102
344 - 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 -0.66855  
2 C 0.61098  
3 C -0.19982  
4 C -0.07934  
5 C -0.21744  
6 C -0.03436  
7 C -0.22385  
8 C -0.08334  
9 H 0.22601  
10 H 0.24927  
11 Br 0.23229  
12 H 0.24959  
13 H 0.24283  
14 O -0.58759  
15 H 0.51430  
16 H 0.24594  
17 H 0.25091  
18 H 0.27218  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999233002 - -10.220243132
2 C1 Val(2S) 1.104304706 - -0.455414844
3 C1 Ryd(3S) 0.000765767 - 0.809502418
4 C1 Ryd(4S) 0.000049038 - 1.638045798
5 C1 Ryd(5S) 0.000001982 - 21.991677719
6 C1 Val(2p) 1.175177282 - -0.299257894
7 C1 Ryd(4p) 0.001724328 - 0.487359269
8 C1 Ryd(3p) 0.000180419 - 0.208524239
9 C1 Ryd(5p) 0.000051742 - 2.904133674
10 C1 Val(2p) 1.141462898 - -0.297460097
11 C1 Ryd(4p) 0.003055664 - 0.476330146
12 C1 Ryd(3p) 0.000194253 - 0.308351702
13 C1 Ryd(5p) 0.000076022 - 2.920225560
14 C1 Val(2p) 1.234964847 - -0.303740585
15 C1 Ryd(4p) 0.000310420 - 0.411932833
16 C1 Ryd(3p) 0.000087220 - 0.186608665
17 C1 Ryd(5p) 0.000033535 - 2.841468052
18 C1 Ryd(3d) 0.002225476 - 1.577651594
19 C1 Ryd(4d) 0.000040894 - 3.101891207
20 C1 Ryd(3d) 0.001152251 - 1.327071210
21 C1 Ryd(4d) 0.000069927 - 2.931422697
22 C1 Ryd(3d) 0.000670101 - 1.212999650
23 C1 Ryd(4d) 0.000112453 - 2.807312324
24 C1 Ryd(3d) 0.000446553 - 1.343875902
25 C1 Ryd(4d) 0.000162729 - 2.970545819
26 C1 Ryd(3d) 0.001927929 - 1.429217238
27 C1 Ryd(4d) 0.000064053 - 3.040325714
28 C2 Cor(1S) 1.999038885 - -10.356639776
29 C2 Val(2S) 0.866631342 - -0.387917396
30 C2 Ryd(3S) 0.001846578 - 0.730233467
31 C2 Ryd(4S) 0.000090305 - 7.813702649
32 C2 Ryd(5S) 0.000028064 - 14.579265750
33 C2 Val(2p) 1.003330553 - -0.258373802
34 C2 Ryd(4p) 0.001899925 - 1.057135381
35 C2 Ryd(3p) 0.000578046 - 0.546834838
36 C2 Ryd(5p) 0.000153247 - 2.735315405
37 C2 Val(2p) 0.799772497 - -0.248660042
38 C2 Ryd(4p) 0.010253038 - 0.955430276
39 C2 Ryd(3p) 0.000456578 - 0.456799804
40 C2 Ryd(5p) 0.000084536 - 2.836126146
41 C2 Val(2p) 0.697685155 - -0.327792938
42 C2 Ryd(4p) 0.000425211 - 0.480291848
43 C2 Ryd(3p) 0.000562157 - 0.289984537
44 C2 Ryd(5p) 0.000080684 - 2.374885228
45 C2 Ryd(3d) 0.000840437 - 2.485958687
46 C2 Ryd(4d) 0.000508111 - 3.156218865
47 C2 Ryd(4d) 0.001020930 - 2.111873644
48 C2 Ryd(3d) 0.000122099 - 2.068400077
49 C2 Ryd(4d) 0.000793328 - 2.161224423
50 C2 Ryd(3d) 0.000088962 - 2.017197676
51 C2 Ryd(3d) 0.000943487 - 2.424591353
52 C2 Ryd(4d) 0.000736224 - 2.833796544
53 C2 Ryd(4d) 0.000617929 - 2.382804459
54 C2 Ryd(3d) 0.000432741 - 2.343320565
55 C3 Cor(1S) 1.998906408 - -10.225434856
56 C3 Val(2S) 0.884448578 - -0.325173512
57 C3 Ryd(3S) 0.000774287 - 0.954300223
58 C3 Ryd(4S) 0.000108547 - 3.010332250
59 C3 Ryd(5S) 0.000007809 - 18.936701619
60 C3 Val(2p) 1.081308972 - -0.269601205
61 C3 Ryd(4p) 0.005260234 - 1.160477739
62 C3 Ryd(3p) 0.000173601 - 0.560966813
63 C3 Ryd(5p) 0.000105637 - 3.410209319
64 C3 Val(2p) 1.122092844 - -0.265351717
65 C3 Ryd(4p) 0.005731599 - 1.106951861
66 C3 Ryd(3p) 0.000297234 - 0.391273447
67 C3 Ryd(5p) 0.000165218 - 3.384849780
68 C3 Val(2p) 1.093409505 - -0.300514097
69 C3 Ryd(4p) 0.000761601 - 0.422831648
70 C3 Ryd(3p) 0.000209233 - 0.277636395
71 C3 Ryd(5p) 0.000047778 - 2.625670446
72 C3 Ryd(3d) 0.000782647 - 1.940377907
73 C3 Ryd(4d) 0.000728418 - 3.619204579
74 C3 Ryd(3d) 0.000589652 - 0.955538958
75 C3 Ryd(4d) 0.000077550 - 3.248171027
76 C3 Ryd(3d) 0.000273377 - 0.998555034
77 C3 Ryd(4d) 0.000219988 - 3.258936232
78 C3 Ryd(3d) 0.001165755 - 2.160951452
79 C3 Ryd(4d) 0.000804484 - 3.516364120
80 C3 Ryd(3d) 0.001322071 - 1.721222168
81 C3 Ryd(4d) 0.000050780 - 3.420752472
82 C4 Cor(1S) 1.999076568 - -10.214947644
83 C4 Val(2S) 0.948938150 - -0.343069264
84 C4 Ryd(3S) 0.001375207 - 0.872262368
85 C4 Ryd(4S) 0.000083111 - 1.250486666
86 C4 Ryd(5S) 0.000015008 - 20.803139203
87 C4 Val(2p) 1.088670367 - -0.226693063
88 C4 Ryd(4p) 0.004931528 - 0.956743300
89 C4 Ryd(3p) 0.000513080 - 0.497103089
90 C4 Ryd(5p) 0.000167712 - 3.313095252
91 C4 Val(2p) 1.136653512 - -0.225912271
92 C4 Ryd(4p) 0.005383685 - 0.879434861
93 C4 Ryd(3p) 0.000267343 - 0.293091972
94 C4 Ryd(5p) 0.000105439 - 3.368336753
95 C4 Val(2p) 0.887081755 - -0.281923916
96 C4 Ryd(4p) 0.000610302 - 0.413126602
97 C4 Ryd(3p) 0.000413044 - 0.179464166
98 C4 Ryd(5p) 0.000019415 - 2.607694979
99 C4 Ryd(3d) 0.000857115 - 1.985114021
100 C4 Ryd(4d) 0.000775843 - 3.528572836
101 C4 Ryd(3d) 0.000415595 - 1.158464110
102 C4 Ryd(4d) 0.000104733 - 2.954667527
103 C4 Ryd(3d) 0.000312447 - 1.113726966
104 C4 Ryd(4d) 0.000072855 - 2.916328819
105 C4 Ryd(3d) 0.000622511 - 2.007651719
106 C4 Ryd(4d) 0.000415833 - 3.517749876
107 C4 Ryd(3d) 0.001388627 - 1.616025509
108 C4 Ryd(4d) 0.000073462 - 3.224366650
109 C5 Cor(1S) 1.998947162 - -10.197389890
110 C5 Val(2S) 0.953008809 - -0.334306492
111 C5 Ryd(3S) 0.001872612 - 1.002010996
112 C5 Ryd(4S) 0.000204089 - 1.437965480
113 C5 Ryd(5S) 0.000008199 - 20.769910932
114 C5 Val(2p) 1.103605434 - -0.231909135
115 C5 Ryd(4p) 0.006838607 - 0.793460134
116 C5 Ryd(3p) 0.000247396 - 0.438087846
117 C5 Ryd(5p) 0.000197972 - 3.345359999
118 C5 Val(2p) 1.170339128 - -0.246137083
119 C5 Ryd(4p) 0.005858534 - 0.816945338
120 C5 Ryd(3p) 0.000177829 - 0.290353292
121 C5 Ryd(5p) 0.000060879 - 3.311417233
122 C5 Val(2p) 0.969198528 - -0.276502899
123 C5 Ryd(4p) 0.000790255 - 0.360861796
124 C5 Ryd(3p) 0.000250580 - 0.182655426
125 C5 Ryd(5p) 0.000025651 - 2.631849228
126 C5 Ryd(3d) 0.000856602 - 1.902384227
127 C5 Ryd(4d) 0.000685751 - 3.361943188
128 C5 Ryd(3d) 0.000336966 - 1.282017108
129 C5 Ryd(4d) 0.000087699 - 2.805686593
130 C5 Ryd(3d) 0.000567713 - 1.228133374
131 C5 Ryd(4d) 0.000064315 - 2.771725940
132 C5 Ryd(3d) 0.001502645 - 2.035149207
133 C5 Ryd(4d) 0.000153873 - 3.395838063
134 C5 Ryd(3d) 0.001486824 - 1.621109640
135 C5 Ryd(4d) 0.000067370 - 3.068321332
136 C6 Cor(1S) 1.998694214 - -10.280531753
137 C6 Val(2S) 0.976185808 - -0.413517118
138 C6 Ryd(4S) 0.001474026 - 0.859585739
139 C6 Ryd(3S) 0.000195448 - 0.587325169
140 C6 Ryd(5S) 0.000010049 - 22.567889539
141 C6 Val(2p) 1.007901577 - -0.343776592
142 C6 Ryd(3p) 0.007371810 - 0.721325121
143 C6 Ryd(4p) 0.000160974 - 1.165825469
144 C6 Ryd(5p) 0.000150546 - 2.778461202
145 C6 Val(2p) 1.074590249 - -0.242980620
146 C6 Ryd(3p) 0.007658761 - 0.548609321
147 C6 Ryd(4p) 0.000360022 - 0.901396489
148 C6 Ryd(5p) 0.000061600 - 2.983953422
149 C6 Val(2p) 0.946020010 - -0.309299909
150 C6 Ryd(3p) 0.001624323 - 0.376846020
151 C6 Ryd(4p) 0.000158492 - 0.777276536
152 C6 Ryd(5p) 0.000047920 - 2.055353427
153 C6 Ryd(3d) 0.001451309 - 1.445552091
154 C6 Ryd(4d) 0.000512395 - 3.548823564
155 C6 Ryd(3d) 0.002434045 - 0.783282637
156 C6 Ryd(4d) 0.000122887 - 3.157066059
157 C6 Ryd(3d) 0.000265786 - 0.950678355
158 C6 Ryd(4d) 0.000180633 - 3.171799323
159 C6 Ryd(3d) 0.002867593 - 1.631440582
160 C6 Ryd(4d) 0.000544577 - 3.522004422
161 C6 Ryd(3d) 0.003180039 - 1.244229512
162 C6 Ryd(4d) 0.000137734 - 3.341451258
163 C7 Cor(1S) 1.998947657 - -10.197947689
164 C7 Val(2S) 0.951344009 - -0.334541124
165 C7 Ryd(3S) 0.001950299 - 0.987257234
166 C7 Ryd(4S) 0.000188798 - 1.253699856
167 C7 Ryd(5S) 0.000006414 - 20.988733826
168 C7 Val(2p) 1.099599958 - -0.233693555
169 C7 Ryd(4p) 0.006762954 - 0.778303370
170 C7 Ryd(3p) 0.000221424 - 0.450275841
171 C7 Ryd(5p) 0.000189841 - 3.309633851
172 C7 Val(2p) 1.174936975 - -0.248331961
173 C7 Ryd(4p) 0.006278171 - 0.818377112
174 C7 Ryd(3p) 0.000167811 - 0.325827588
175 C7 Ryd(5p) 0.000058443 - 3.265271548
176 C7 Val(2p) 0.976297228 - -0.277923372
177 C7 Ryd(4p) 0.000852820 - 0.358738319
178 C7 Ryd(3p) 0.000255793 - 0.184207755
179 C7 Ryd(5p) 0.000024358 - 2.631682549
180 C7 Ryd(3d) 0.000865429 - 1.896906959
181 C7 Ryd(4d) 0.000646976 - 3.345382592
182 C7 Ryd(3d) 0.000294787 - 1.289027892
183 C7 Ryd(4d) 0.000115370 - 2.795202989
184 C7 Ryd(3d) 0.000566104 - 1.233046682
185 C7 Ryd(4d) 0.000063354 - 2.758782784
186 C7 Ryd(3d) 0.001463981 - 2.041880952
187 C7 Ryd(4d) 0.000167832 - 3.385104480
188 C7 Ryd(3d) 0.001508792 - 1.630400689
189 C7 Ryd(4d) 0.000072177 - 3.061894798
190 C8 Cor(1S) 1.999085207 - -10.219752331
191 C8 Val(2S) 0.945004705 - -0.346587372
192 C8 Ryd(4S) 0.000969211 - 1.051717693
193 C8 Ryd(3S) 0.000106041 - 0.955300937
194 C8 Ryd(5S) 0.000016700 - 20.919451893
195 C8 Val(2p) 1.090868217 - -0.232535759
196 C8 Ryd(4p) 0.003521982 - 0.932824040
197 C8 Ryd(3p) 0.000427508 - 0.472753762
198 C8 Ryd(5p) 0.000177591 - 3.322905671
199 C8 Val(2p) 1.127814267 - -0.226344893
200 C8 Ryd(4p) 0.004934980 - 0.903876714
201 C8 Ryd(3p) 0.000280272 - 0.340321497
202 C8 Ryd(5p) 0.000114733 - 3.348670689
203 C8 Val(2p) 0.903957926 - -0.287984176
204 C8 Ryd(4p) 0.000518677 - 0.402493410
205 C8 Ryd(3p) 0.000428174 - 0.194419799
206 C8 Ryd(5p) 0.000015798 - 2.605880820
207 C8 Ryd(3d) 0.000880175 - 1.973508299
208 C8 Ryd(4d) 0.000782313 - 3.518076154
209 C8 Ryd(3d) 0.000494939 - 1.167776913
210 C8 Ryd(4d) 0.000094077 - 2.942040329
211 C8 Ryd(3d) 0.000284363 - 1.125731664
212 C8 Ryd(4d) 0.000068348 - 2.907186554
213 C8 Ryd(3d) 0.000672624 - 2.026098738
214 C8 Ryd(4d) 0.000442912 - 3.498205495
215 C8 Ryd(3d) 0.001324358 - 1.632543457
216 C8 Ryd(4d) 0.000058656 - 3.207739892
217 H9 Val(1S) 0.772641099 - -0.117867225
218 H9 Ryd(2S) 0.000515937 - 1.111255732
219 H9 Ryd(3S) 0.000141780 - 1.646729718
220 H9 Ryd(2p) 0.000120033 - 2.507571288
221 H9 Ryd(2p) 0.000385900 - 2.681582874
222 H9 Ryd(2p) 0.000181769 - 1.781481759
223 H10 Val(1S) 0.749152254 - -0.095485342
224 H10 Ryd(2S) 0.000746284 - 1.022444232
225 H10 Ryd(3S) 0.000173483 - 1.727652332
226 H10 Ryd(2p) 0.000121353 - 2.495244308
227 H10 Ryd(2p) 0.000314895 - 2.689631979
228 H10 Ryd(2p) 0.000218991 - 1.762625467
229 Br11 Cor(1S) 1.999999997 - -481.434082802
230 Br11 Cor(2S) 1.999999882 - -60.880342614
231 Br11 Cor(3S) 1.999731584 - -11.690873808
232 Br11 Val(4S) 1.856933407 - -1.204107185
233 Br11 Ryd(6S) 0.002978834 - 0.682219193
234 Br11 Ryd(5S) 0.000175947 - 0.281750970
235 Br11 Ryd(7S) 0.000002366 - 14.994211609
236 Br11 Ryd(8S) 0.000000100 - 102.171012599
237 Br11 Ryd(9S) 0.000000000 - 957.756131209
238 Br11 Cor(2p) 1.999999744 - -56.194164979
239 Br11 Cor(3p) 1.999834721 - -6.906959508
240 Br11 Val(4p) 1.091881674 - -0.377905700
241 Br11 Ryd(5p) 0.004209687 - 0.332682629
242 Br11 Ryd(6p) 0.000066141 - 0.333129127
243 Br11 Ryd(7p) 0.000027108 - 1.867317354
244 Br11 Ryd(8p) 0.000003677 - 12.291582083
245 Br11 Ryd(9p) 0.000000006 - 284.840383681
246 Br11 Cor(2p) 1.999999851 - -56.189904406
247 Br11 Cor(3p) 1.999984246 - -6.896405860
248 Br11 Val(4p) 1.968153448 - -0.434461944
249 Br11 Ryd(5p) 0.001860090 - 0.359742096
250 Br11 Ryd(6p) 0.000097504 - 0.379611301
251 Br11 Ryd(7p) 0.000010913 - 1.677642732
252 Br11 Ryd(8p) 0.000002074 - 12.153593315
253 Br11 Ryd(9p) 0.000000001 - 284.829693711
254 Br11 Cor(2p) 1.999999959 - -56.190557913
255 Br11 Cor(3p) 1.999962586 - -6.898529967
256 Br11 Val(4p) 1.836390467 - -0.432371112
257 Br11 Ryd(6p) 0.001225907 - 0.338138930
258 Br11 Ryd(5p) 0.000071769 - 0.326745599
259 Br11 Ryd(7p) 0.000007204 - 1.606789011
260 Br11 Ryd(8p) 0.000001109 - 12.102380250
261 Br11 Ryd(9p) 0.000000001 - 284.824142677
262 Br11 Cor(3d) 1.999907766 - -2.776177217
263 Br11 Ryd(4d) 0.000510379 - 1.151991782
264 Br11 Ryd(5d) 0.000018857 - 1.596041416
265 Br11 Ryd(6d) 0.000002295 - 6.221470130
266 Br11 Cor(3d) 1.999927890 - -2.777812980
267 Br11 Ryd(4d) 0.001939089 - 0.902118947
268 Br11 Ryd(5d) 0.000138876 - 1.365930764
269 Br11 Ryd(6d) 0.000000838 - 6.091140191
270 Br11 Cor(3d) 1.999990067 - -2.766647689
271 Br11 Ryd(4d) 0.000049122 - 0.779583013
272 Br11 Ryd(5d) 0.000033753 - 1.162228481
273 Br11 Ryd(6d) 0.000000965 - 6.034053842
274 Br11 Cor(3d) 1.999724034 - -2.776055183
275 Br11 Ryd(4d) 0.001325412 - 1.437336960
276 Br11 Ryd(5d) 0.000126040 - 1.724079129
277 Br11 Ryd(6d) 0.000003585 - 6.241870621
278 Br11 Cor(3d) 1.999888224 - -2.770882613
279 Br11 Ryd(4d) 0.000412052 - 1.032794841
280 Br11 Ryd(5d) 0.000101581 - 1.477368641
281 Br11 Ryd(6d) 0.000001407 - 6.117112508
282 H12 Val(1S) 0.748843444 - -0.093099553
283 H12 Ryd(2S) 0.000733207 - 1.029208624
284 H12 Ryd(3S) 0.000176625 - 1.711138996
285 H12 Ryd(2p) 0.000128845 - 2.503626219
286 H12 Ryd(2p) 0.000310260 - 2.685292459
287 H12 Ryd(2p) 0.000215923 - 1.764089346
288 H13 Val(1S) 0.755628336 - -0.101276129
289 H13 Ryd(2S) 0.000694228 - 1.259032676
290 H13 Ryd(3S) 0.000174744 - 1.499311594
291 H13 Ryd(2p) 0.000133420 - 2.530318279
292 H13 Ryd(2p) 0.000373064 - 2.682982243
293 H13 Ryd(2p) 0.000164276 - 1.788872363
294 O14 Cor(1S) 1.999695281 - -19.161176289
295 O14 Val(2S) 1.638441794 - -1.136032283
296 O14 Ryd(4S) 0.000270919 - 1.800255634
297 O14 Ryd(3S) 0.000154508 - 0.990961676
298 O14 Ryd(5S) 0.000000549 - 49.424870607
299 O14 Val(2p) 1.539881441 - -0.536790841
300 O14 Ryd(3p) 0.001834202 - 0.863230430
301 O14 Ryd(4p) 0.000086386 - 1.172015840
302 O14 Ryd(5p) 0.000028898 - 5.179439649
303 O14 Val(2p) 1.661856938 - -0.564899772
304 O14 Ryd(3p) 0.001936643 - 0.400895067
305 O14 Ryd(4p) 0.000199550 - 1.094725780
306 O14 Ryd(5p) 0.000052975 - 4.939517474
307 O14 Val(2p) 1.722834924 - -0.538447381
308 O14 Ryd(3p) 0.001826688 - 0.308325462
309 O14 Ryd(4p) 0.000081523 - 0.846097867
310 O14 Ryd(5p) 0.000003187 - 4.679042568
311 O14 Ryd(3d) 0.004708151 - 1.701669944
312 O14 Ryd(4d) 0.000038710 - 6.806228442
313 O14 Ryd(3d) 0.000620796 - 1.279591926
314 O14 Ryd(4d) 0.000008637 - 6.546472222
315 O14 Ryd(3d) 0.004065114 - 1.480462789
316 O14 Ryd(4d) 0.000021647 - 6.665707636
317 O14 Ryd(3d) 0.005701481 - 1.876542707
318 O14 Ryd(4d) 0.000076644 - 6.836010603
319 O14 Ryd(3d) 0.003159223 - 1.619573572
320 O14 Ryd(4d) 0.000004793 - 6.682993978
321 H15 Val(1S) 0.483435851 - -0.095570187
322 H15 Ryd(3S) 0.000690012 - 1.955845293
323 H15 Ryd(2S) 0.000292087 - 0.582072418
324 H15 Ryd(2p) 0.000311209 - 2.764427569
325 H15 Ryd(2p) 0.000350230 - 1.893653478
326 H15 Ryd(2p) 0.000624710 - 1.724473277
327 H16 Val(1S) 0.752463508 - -0.148329097
328 H16 Ryd(2S) 0.001028344 - 0.730647388
329 H16 Ryd(3S) 0.000100411 - 1.747210005
330 H16 Ryd(2p) 0.000220308 - 2.425235271
331 H16 Ryd(2p) 0.000102853 - 1.920425190
332 H16 Ryd(2p) 0.000143506 - 2.022028935
333 H17 Val(1S) 0.747960517 - -0.134234964
334 H17 Ryd(2S) 0.000509898 - 0.634902767
335 H17 Ryd(3S) 0.000093092 - 1.855649928
336 H17 Ryd(2p) 0.000133646 - 2.055435627
337 H17 Ryd(2p) 0.000236807 - 2.463279051
338 H17 Ryd(2p) 0.000157136 - 1.912254063
339 H18 Val(1S) 0.726653878 - -0.142976024
340 H18 Ryd(2S) 0.000591593 - 0.715265675
341 H18 Ryd(3S) 0.000096939 - 1.761537292
342 H18 Ryd(2p) 0.000127423 - 1.873746605
343 H18 Ryd(2p) 0.000125805 - 1.859871340
344 H18 Ryd(2p) 0.000222895 - 2.536182563

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.34%)p2.52(71.49%)d0.01(0.17%) 0.977515481 - -0.313095440
2 BD(1)C2(C1) 2s(35.92%)p1.78(64.04%)d0.00(0.04%) 1.030395504 - -0.345062188
3 BD(1)C1(H16) 1s(23.65%)p3.22(76.24%)d0.00(0.11%) 1.224762251 - -0.341641863
4 BD(1)H16(C1) 16s(99.97%)p0.00(0.03%) 0.752666987 - -0.146690930
5 BD(1)C1(H17) 1s(25.16%)p2.97(74.75%)d0.00(0.09%) 1.235156513 - -0.340047378
6 BD(1)H17(C1) 17s(99.97%)p0.00(0.03%) 0.748172104 - -0.132646161
7 BD(1)C1(H18) 1s(22.84%)p3.37(77.04%)d0.01(0.12%) 1.226914117 - -0.344292367
8 BD(1)H18(C1) 18s(99.98%)p0.00(0.02%) 0.726842757 - -0.141466627
9 BD(1)C2(C3) 2s(39.11%)p1.56(60.84%)d0.00(0.05%) 0.994402559 - -0.282499781
10 BD(1)C3(C2) 3s(32.23%)p2.10(67.68%)d0.00(0.09%) 1.012800474 - -0.295445454
11 BD(1)C2(O14) 2s(24.89%)p3.01(74.96%)d0.01(0.15%) 0.649844613 - -0.251239399
12 BD(1)O14(C2) 14s(38.64%)p1.58(61.04%)d0.01(0.31%) 1.367124357 - -0.754992964
13 BD(1)C3(C4) 3s(33.67%)p1.97(66.26%)d0.00(0.06%) 1.040834691 - -0.278896561
14 BD(1)C4(C3) 4s(33.85%)p1.95(66.04%)d0.00(0.11%) 0.954156119 - -0.235439588
15 BD(1)C3(C8) 3s(33.98%)p1.94(65.96%)d0.00(0.06%) 1.036686322 - -0.275840260
16 BD(1)C8(C3) 8s(34.28%)p1.91(65.61%)d0.00(0.11%) 0.957759979 - -0.238115836
17 BD(1)C4(C5) 4s(36.70%)p1.72(63.21%)d0.00(0.09%) 0.992677885 - -0.231398321
18 BD(1)C5(C4) 5s(35.76%)p1.79(64.10%)d0.00(0.14%) 0.995367132 - -0.232371734
19 BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.887704667 - -0.281554326
20 BD(2)C5(C4) 5s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.970040380 - -0.276590836
21 BD(1)C4(H13) 4s(29.31%)p2.41(70.64%)d0.00(0.05%) 1.233069264 - -0.312771286
22 BD(1)H13(C4) 13s(99.95%)p0.00(0.05%) 0.756003451 - -0.098870153
23 BD(1)C5(C6) 5s(34.61%)p1.89(65.24%)d0.00(0.14%) 0.998622641 - -0.250701799
24 BD(1)C6(C5) 6s(38.32%)p1.61(61.59%)d0.00(0.08%) 1.010743498 - -0.267701027
25 BD(1)C5(H12) 5s(29.51%)p2.39(70.45%)d0.00(0.05%) 1.241191809 - -0.310093851
26 BD(1)H12(C5) 12s(99.96%)p0.00(0.04%) 0.749159627 - -0.090576523
27 BD(1)C6(C7) 6s(38.37%)p1.60(61.54%)d0.00(0.08%) 1.008607819 - -0.266513901
28 BD(1)C7(C6) 7s(34.73%)p1.87(65.12%)d0.00(0.14%) 1.000380351 - -0.251687555
29 BD(1)C6(Br11) 6s(23.11%)p3.31(76.47%)d0.02(0.43%) 1.047447512 - -0.455111718
30 BD(1)Br11(C6) 11s(13.50%)p6.40(86.32%)d0.01(0.18%) 0.965103903 - -0.415695997
31 BD(1)C7(C8) 7s(35.66%)p1.80(64.19%)d0.00(0.14%) 0.993171513 - -0.234173423
32 BD(1)C8(C7) 8s(36.58%)p1.73(63.33%)d0.00(0.09%) 0.994622942 - -0.236142404
33 BD(2)C7(C8) 7s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.977097027 - -0.277886446
34 BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.904577196 - -0.287523773
35 BD(1)C7(H10) 7s(29.48%)p2.39(70.47%)d0.00(0.05%) 1.240675943 - -0.311712423
36 BD(1)H10(C7) 10s(99.96%)p0.00(0.04%) 0.749471150 - -0.092978698
37 BD(1)C8(H9) 8s(28.99%)p2.45(70.96%)d0.00(0.05%) 1.216672593 - -0.314855138
38 BD(1)H9(C8) 9s(99.95%)p0.00(0.05%) 0.773015965 - -0.115497048
39 BD(1)O14(H15) 14s(21.65%)p3.60(77.98%)d0.02(0.38%) 1.512462685 - -0.687493834
40 BD(1)H15(O14) 15s(99.95%)p0.00(0.05%) 0.483652747 - -0.088167139
41 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999230281 - -10.220358336
42 CR(1)C2 s(100.00%) 1.999041209 - -10.356601126
43 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998905770 - -10.225471081
44 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999078539 - -10.215094836
45 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998949081 - -10.197899841
46 CR(1)C6 s(100.00%)p0.00(0.00%) 1.998698291 - -10.280539363
47 CR(1)C7 s(100.00%)p0.00(0.00%) 1.998949681 - -10.198453406
48 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999087353 - -10.219937495
49 CR(1)Br11 s(100.00%) 1.999999997 - -481.434083445
50 CR(2)Br11 s(100.00%) 1.999999882 - -60.880343350
51 CR(3)Br11 s(100.00%)p0.00(0.00%) 1.999729488 - -11.691790312
52 CR(4)Br11 s(0.00%)p1.00(100.00%) 1.999999744 - -56.194164961
53 CR(5)Br11 s(0.00%)p1.00(100.00%) 1.999834990 - -6.906857372
54 CR(6)Br11 s(0.00%)p1.00(100.00%) 1.999999851 - -56.189904354
55 CR(7)Br11 s(0.00%)p1.00(100.00%) 1.999984148 - -6.896450482
56 CR(8)Br11 s(0.00%)p1.00(100.00%) 1.999999959 - -56.190557292
57 CR(9)Br11 s(0.00%)p1.00(100.00%) 1.999960941 - -6.898340329
58 CR(10)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999907132 - -2.776177742
59 CR(11)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999923260 - -2.777813301
60 CR(12)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999990067 - -2.766647689
61 CR(13)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999725536 - -2.776055692
62 CR(14)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999887468 - -2.770882351
63 CR(1)O14 s(100.00%)p0.00(0.00%) 1.999695030 - -19.161858294
64 LP*(1)C2 s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.698367108 - -0.327744241
65 LP(1)C3 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.093836138 - -0.300808176
66 LP*(1)C6 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.946412213 - -0.309469530
67 LP(1)Br11 s(86.76%)p0.15(13.24%)d0.00(0.00%) 1.992192821 - -1.146024080
68 LP(2)Br11 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.969119228 - -0.434711530
69 LP(3)Br11 s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.837379440 - -0.432641112
70 LP(1)O14 s(39.62%)p1.52(60.21%)d0.00(0.16%) 1.975017361 - -0.797737071
71 LP(2)O14 s(0.00%)p1.00(99.74%)d0.00(0.26%) 1.727406107 - -0.541508081
72 RY*(1)C1 s(8.90%)p9.39(83.52%)d0.85(7.58%) 0.002868010 - 0.736930760
73 RY*(2)C1 s(15.66%)p4.30(67.31%)d1.09(17.03%) 0.000722729 - 0.745417692
74 RY*(3)C1 s(0.17%)p99.99(52.00%)d99.99(47.83%) 0.000385806 - 1.011578773
75 RY*(4)C1 s(3.22%)p7.54(24.28%)d22.52(72.50%) 0.000311259 - 0.888164094
76 RY*(5)C1 s(3.05%)p9.12(27.86%)d22.62(69.09%) 0.000275876 - 1.352061669
77 RY*(6)C1 s(1.79%)p18.26(32.72%)d36.54(65.49%) 0.000135587 - 1.479515861
78 RY*(7)C1 s(11.71%)p5.89(68.93%)d1.65(19.36%) 0.000099600 - 0.640835836
79 RY*(8)C1 s(28.48%)p1.65(47.09%)d0.86(24.43%) 0.000073584 - 2.027061143
80 RY*(9)C1 s(0.15%)p99.99(34.07%)d99.99(65.78%) 0.000029166 - 2.056717881
81 RY*(10)C1 s(8.58%)p9.93(85.19%)d0.73(6.23%) 0.000013051 - 1.109216947
82 RY*(11)C1 s(10.69%)p7.34(78.42%)d1.02(10.89%) 0.000007165 - 2.184607728
83 RY*(12)C1 s(6.10%)p2.68(16.37%)d12.72(77.54%) 0.000010859 - 1.808385227
84 RY*(13)C1 s(77.17%)p0.16(12.19%)d0.14(10.64%) 0.000005380 - 1.381616771
85 RY*(14)C1 s(0.42%)p37.58(15.70%)d99.99(83.88%) 0.000002540 - 2.888468147
86 RY*(15)C1 s(1.74%)p34.32(59.57%)d22.30(38.70%) 0.000005140 - 0.823501850
87 RY*(16)C1 s(0.31%)p4.90(1.54%)d99.99(98.14%) 0.000001030 - 3.023542019
88 RY*(17)C1 s(20.24%)p3.16(64.01%)d0.78(15.75%) 0.000008540 - 0.606203906
89 RY*(18)C1 s(0.22%)p33.24(7.35%)d99.99(92.43%) 0.000002337 - 2.789655334
90 RY*(19)C1 s(97.26%)p0.02(1.62%)d0.01(1.12%) 0.000000614 - 21.095878354
91 RY*(20)C1 s(3.24%)p6.49(21.04%)d23.35(75.71%) 0.000003888 - 2.375341029
92 RY*(21)C1 s(0.27%)p99.99(94.47%)d19.82(5.27%) 0.000000650 - 2.804342003
93 RY*(22)C1 s(0.64%)p8.19(5.24%)d99.99(94.12%) 0.000004038 - 3.080749237
94 RY*(1)C2 s(5.92%)p15.68(92.78%)d0.22(1.31%) 0.009317020 - 0.950652502
95 RY*(2)C2 s(13.39%)p2.37(31.66%)d4.10(54.95%) 0.001700232 - 2.029401762
96 RY*(3)C2 s(4.28%)p4.26(18.22%)d18.11(77.50%) 0.001503996 - 1.655995207
97 RY*(4)C2 s(12.64%)p3.09(39.10%)d3.82(48.26%) 0.001331131 - 1.728301313
98 RY*(5)C2 s(11.38%)p4.61(52.49%)d3.18(36.13%) 0.000996142 - 1.481301777
99 RY*(6)C2 s(0.92%)p55.07(50.86%)d52.21(48.22%) 0.000707202 - 1.471727950
100 RY*(7)C2 s(33.77%)p0.64(21.67%)d1.32(44.56%) 0.000342482 - 1.852914722
101 RY*(8)C2 s(17.96%)p2.32(41.72%)d2.25(40.33%) 0.000304004 - 1.322619547
102 RY*(9)C2 s(1.08%)p23.70(25.53%)d68.14(73.39%) 0.000287666 - 1.816582251
103 RY*(10)C2 s(0.24%)p99.99(42.09%)d99.99(57.66%) 0.000125706 - 1.382773462
104 RY*(11)C2 s(7.20%)p4.16(29.92%)d8.74(62.88%) 0.000132122 - 3.341121401
105 RY*(12)C2 s(31.24%)p0.50(15.73%)d1.70(53.04%) 0.000079790 - 5.261819684
106 RY*(13)C2 s(24.34%)p0.67(16.35%)d2.44(59.31%) 0.000053296 - 5.339953029
107 RY*(14)C2 s(15.75%)p2.63(41.48%)d2.71(42.77%) 0.000049550 - 2.282689214
108 RY*(15)C2 s(0.89%)p75.03(67.14%)d35.73(31.97%) 0.000012638 - 1.833755165
109 RY*(16)C2 s(18.20%)p1.07(19.43%)d3.43(62.36%) 0.000014896 - 3.023831630
110 RY*(17)C2 s(0.11%)p99.99(98.31%)d14.39(1.58%) 0.000000116 - 2.503734819
111 RY*(18)C2 s(0.54%)p99.99(88.53%)d20.22(10.93%) 0.000000544 - 0.710240498
112 RY*(19)C2 s(91.90%)p0.06(5.51%)d0.03(2.59%) 0.000003282 - 10.620823940
113 RY*(20)C2 s(0.71%)p3.33(2.38%)d99.99(96.90%) 0.000000529 - 2.359422718
114 RY*(21)C2 s(2.75%)p34.60(95.19%)d0.75(2.06%) 0.000006192 - 2.360978037
115 RY*(22)C2 s(4.86%)p0.84(4.09%)d18.74(91.05%) 0.000001517 - 3.494513776
116 RY*(1)C3 s(1.13%)p81.84(92.52%)d5.61(6.35%) 0.006594686 - 1.269402813
117 RY*(2)C3 s(2.82%)p31.61(89.18%)d2.84(8.00%) 0.005227352 - 1.131579670
118 RY*(3)C3 s(0.24%)p99.99(70.51%)d99.99(29.25%) 0.001026259 - 0.619528576
119 RY*(4)C3 s(1.74%)p5.47(9.49%)d51.13(88.77%) 0.000902741 - 2.511780654
120 RY*(5)C3 s(21.36%)p0.51(10.99%)d3.17(67.65%) 0.000832235 - 2.123906931
121 RY*(6)C3 s(55.42%)p0.42(23.47%)d0.38(21.11%) 0.000562223 - 1.671852757
122 RY*(7)C3 s(0.31%)p3.39(1.04%)d99.99(98.66%) 0.000431871 - 2.278517004
123 RY*(8)C3 s(12.68%)p3.77(47.76%)d3.12(39.56%) 0.000329519 - 1.207296243
124 RY*(9)C3 s(0.62%)p25.00(15.55%)d99.99(83.83%) 0.000252503 - 1.600568473
125 RY*(10)C3 s(4.51%)p5.65(25.51%)d15.51(69.98%) 0.000175806 - 2.145619365
126 RY*(11)C3 s(37.86%)p0.44(16.75%)d1.20(45.39%) 0.000129584 - 2.697095427
127 RY*(12)C3 s(8.65%)p9.62(83.20%)d0.94(8.15%) 0.000086299 - 2.331244678
128 RY*(13)C3 s(25.02%)p0.28(6.94%)d2.72(68.05%) 0.000055515 - 3.364807505
129 RY*(14)C3 s(1.48%)p31.99(47.44%)d34.44(51.08%) 0.000053070 - 2.169806945
130 RY*(15)C3 s(3.81%)p21.49(81.90%)d3.75(14.29%) 0.000025463 - 2.943982020
131 RY*(16)C3 s(23.64%)p0.56(13.17%)d2.67(63.19%) 0.000032116 - 2.421043270
132 RY*(17)C3 s(3.39%)p14.23(48.23%)d14.28(48.39%) 0.000033567 - 1.784291408
133 RY*(18)C3 s(0.07%)p99.99(97.78%)d31.29(2.16%) 0.000002249 - 0.388374859
134 RY*(19)C3 s(0.00%)p1.00(99.07%)d0.01(0.93%) 0.000000273 - 2.655017395
135 RY*(20)C3 s(0.01%)p1.00(11.74%)d7.52(88.26%) 0.000001333 - 2.452341272
136 RY*(21)C3 s(93.45%)p0.05(4.37%)d0.02(2.17%) 0.000002570 - 17.948403759
137 RY*(22)C3 s(1.91%)p1.85(3.52%)d49.62(94.57%) 0.000003175 - 3.356200610
138 RY*(1)C4 s(0.65%)p99.99(91.43%)d12.21(7.93%) 0.006257930 - 1.099999863
139 RY*(2)C4 s(0.42%)p99.99(92.57%)d16.68(7.01%) 0.002797885 - 1.007682071
140 RY*(3)C4 s(1.63%)p39.56(64.42%)d20.85(33.95%) 0.000834116 - 1.123441650
141 RY*(4)C4 s(62.12%)p0.20(12.57%)d0.41(25.31%) 0.000737449 - 1.595311102
142 RY*(5)C4 s(0.98%)p46.12(45.37%)d54.52(53.64%) 0.000658718 - 1.762892464
143 RY*(6)C4 s(0.00%)p1.00(13.86%)d6.21(86.14%) 0.000391954 - 0.977719804
144 RY*(7)C4 s(1.91%)p18.14(34.71%)d33.13(63.38%) 0.000296145 - 1.822543582
145 RY*(8)C4 s(17.72%)p0.94(16.58%)d3.71(65.70%) 0.000214454 - 1.444867762
146 RY*(9)C4 s(16.33%)p3.26(53.27%)d1.86(30.40%) 0.000158608 - 1.358452015
147 RY*(10)C4 s(26.38%)p2.20(57.94%)d0.59(15.67%) 0.000103470 - 2.810136962
148 RY*(11)C4 s(0.65%)p99.99(74.09%)d38.82(25.26%) 0.000059181 - 1.008692991
149 RY*(12)C4 s(22.83%)p0.37(8.56%)d3.01(68.61%) 0.000045395 - 2.929635974
150 RY*(13)C4 s(10.53%)p2.54(26.79%)d5.95(62.67%) 0.000032280 - 2.091835533
151 RY*(14)C4 s(12.92%)p4.65(60.08%)d2.09(27.00%) 0.000021995 - 4.893048242
152 RY*(15)C4 s(0.00%)p1.00(43.19%)d1.32(56.81%) 0.000030418 - 1.085055512
153 RY*(16)C4 s(0.00%)p1.00(99.66%)d0.00(0.34%) 0.000000267 - 2.674506763
154 RY*(17)C4 s(0.09%)p18.50(1.69%)d99.99(98.22%) 0.000000441 - 1.779999810
155 RY*(18)C4 s(0.01%)p1.00(0.52%)d99.99(99.47%) 0.000000152 - 2.766220931
156 RY*(19)C4 s(83.46%)p0.15(12.12%)d0.05(4.42%) 0.000003402 - 18.256954484
157 RY*(20)C4 s(1.90%)p32.88(62.60%)d18.65(35.50%) 0.000003969 - 1.828742093
158 RY*(21)C4 s(38.83%)p0.64(24.96%)d0.93(36.21%) 0.000007373 - 1.860168234
159 RY*(22)C4 s(0.75%)p4.25(3.20%)d99.99(96.05%) 0.000002174 - 3.262451602
160 RY*(1)C5 s(1.78%)p51.28(91.29%)d3.89(6.93%) 0.006751615 - 0.961403007
161 RY*(2)C5 s(0.41%)p99.99(97.53%)d5.04(2.06%) 0.003043552 - 0.851229826
162 RY*(3)C5 s(80.41%)p0.10(8.04%)d0.14(11.55%) 0.000960915 - 1.125846180
163 RY*(4)C5 s(0.02%)p99.99(84.77%)d99.99(15.21%) 0.000811537 - 0.661382400
164 RY*(5)C5 s(2.90%)p3.96(11.50%)d29.50(85.60%) 0.000626622 - 1.716057197
165 RY*(6)C5 s(40.61%)p0.88(35.73%)d0.58(23.66%) 0.000306843 - 2.623258920
166 RY*(7)C5 s(0.03%)p99.99(13.66%)d99.99(86.31%) 0.000291297 - 0.698337222
167 RY*(8)C5 s(0.01%)p99.99(18.64%)d99.99(81.35%) 0.000164771 - 2.387586083
168 RY*(9)C5 s(6.14%)p7.29(44.72%)d8.01(49.14%) 0.000081902 - 1.920715245
169 RY*(10)C5 s(3.40%)p8.25(28.07%)d20.13(68.52%) 0.000086209 - 1.720243250
170 RY*(11)C5 s(9.88%)p5.51(54.39%)d3.62(35.73%) 0.000053619 - 2.341770930
171 RY*(12)C5 s(28.94%)p0.21(6.06%)d2.25(65.00%) 0.000025473 - 2.174157834
172 RY*(13)C5 s(12.50%)p4.35(54.35%)d2.65(33.15%) 0.000035190 - 1.797626815
173 RY*(14)C5 s(9.75%)p1.33(13.00%)d7.92(77.25%) 0.000003615 - 3.065531302
174 RY*(15)C5 s(7.72%)p10.30(79.52%)d1.65(12.75%) 0.000004792 - 2.956030802
175 RY*(16)C5 s(0.00%)p1.00(7.71%)d11.97(92.29%) 0.000003652 - 1.967184799
176 RY*(17)C5 s(94.42%)p0.01(1.25%)d0.05(4.33%) 0.000001375 - 20.089185463
177 RY*(18)C5 s(0.00%)p1.00(0.59%)d99.99(99.41%) 0.000002060 - 2.491443684
178 RY*(19)C5 s(0.00%)p1.00(75.42%)d0.33(24.58%) 0.000003010 - 0.407330426
179 RY*(20)C5 s(0.00%)p1.00(99.46%)d0.01(0.54%) 0.000001160 - 2.655948783
180 RY*(21)C5 s(0.84%)p85.53(72.13%)d32.04(27.02%) 0.000008586 - 0.868949980
181 RY*(22)C5 s(0.35%)p6.98(2.45%)d99.99(97.20%) 0.000002583 - 3.353378786
182 RY*(1)C6 s(0.00%)p1.00(92.38%)d0.08(7.62%) 0.007867538 - 0.531040911
183 RY*(2)C6 s(0.90%)p99.99(93.40%)d6.35(5.70%) 0.007345651 - 0.815192074
184 RY*(3)C6 s(0.00%)p1.00(40.60%)d1.46(59.40%) 0.003972093 - 0.596297460
185 RY*(4)C6 s(0.01%)p99.99(27.02%)d99.99(72.96%) 0.000859233 - 1.429628490
186 RY*(5)C6 s(41.10%)p0.02(0.92%)d1.41(57.98%) 0.000717779 - 1.068681982
187 RY*(6)C6 s(6.56%)p1.59(10.45%)d12.64(82.99%) 0.000496861 - 1.921632703
188 RY*(7)C6 s(0.02%)p4.74(0.07%)d99.99(99.91%) 0.000445965 - 2.142241397
189 RY*(8)C6 s(0.05%)p99.99(37.56%)d99.99(62.39%) 0.000327634 - 2.152905822
190 RY*(9)C6 s(52.35%)p0.06(3.23%)d0.85(44.42%) 0.000175256 - 1.614304623
191 RY*(10)C6 s(43.90%)p0.39(16.98%)d0.89(39.12%) 0.000091267 - 2.980505810
192 RY*(11)C6 s(0.14%)p99.99(95.51%)d31.75(4.36%) 0.000038856 - 3.034100520
193 RY*(12)C6 s(18.77%)p4.04(75.81%)d0.29(5.42%) 0.000037262 - 3.959650769
194 RY*(13)C6 s(27.48%)p2.45(67.44%)d0.19(5.08%) 0.000035658 - 1.147085577
195 RY*(14)C6 s(21.01%)p1.05(22.01%)d2.71(56.99%) 0.000011844 - 2.247563193
196 RY*(15)C6 s(0.01%)p99.99(99.97%)d1.26(0.02%) 0.000000813 - 2.052588235
197 RY*(16)C6 s(0.04%)p1.58(0.06%)d99.99(99.90%) 0.000005332 - 3.155568998
198 RY*(17)C6 s(0.01%)p1.00(59.41%)d0.68(40.58%) 0.000006306 - 0.566870401
199 RY*(18)C6 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000000431 - 1.978464479
200 RY*(19)C6 s(0.02%)p99.99(99.92%)d4.10(0.06%) 0.000004991 - 0.780357041
201 RY*(20)C6 s(87.46%)p0.09(8.14%)d0.05(4.40%) 0.000000848 - 19.316719300
202 RY*(21)C6 s(0.01%)p1.00(47.28%)d1.12(52.72%) 0.000007966 - 2.279039851
203 RY*(22)C6 s(0.36%)p6.21(2.27%)d99.99(97.37%) 0.000003907 - 3.338965171
204 RY*(1)C7 s(1.80%)p50.74(91.43%)d3.75(6.76%) 0.006842512 - 0.956675950
205 RY*(2)C7 s(0.44%)p99.99(97.90%)d3.76(1.66%) 0.003230707 - 0.830500281
206 RY*(3)C7 s(79.88%)p0.11(9.08%)d0.14(11.03%) 0.000983638 - 1.118537302
207 RY*(4)C7 s(0.12%)p99.99(90.27%)d77.50(9.61%) 0.000828032 - 0.516948002
208 RY*(5)C7 s(5.32%)p1.46(7.77%)d16.34(86.91%) 0.000598600 - 1.713853774
209 RY*(6)C7 s(0.57%)p33.18(18.76%)d99.99(80.67%) 0.000319781 - 0.837698792
210 RY*(7)C7 s(34.51%)p1.04(35.92%)d0.86(29.57%) 0.000266106 - 2.634316128
211 RY*(8)C7 s(0.03%)p99.99(6.15%)d99.99(93.82%) 0.000201001 - 2.661260065
212 RY*(9)C7 s(8.87%)p2.51(22.23%)d7.77(68.90%) 0.000088279 - 1.771483663
213 RY*(10)C7 s(5.51%)p8.43(46.51%)d8.70(47.98%) 0.000077199 - 1.960632393
214 RY*(11)C7 s(10.07%)p4.56(45.94%)d4.37(43.99%) 0.000055353 - 1.649324923
215 RY*(12)C7 s(8.59%)p6.99(60.05%)d3.65(31.36%) 0.000017665 - 2.133332202
216 RY*(13)C7 s(16.73%)p3.62(60.50%)d1.36(22.77%) 0.000013386 - 1.934718876
217 RY*(14)C7 s(6.74%)p0.47(3.14%)d13.36(90.11%) 0.000015437 - 3.350186587
218 RY*(15)C7 s(28.99%)p0.78(22.76%)d1.66(48.25%) 0.000017378 - 2.017577668
219 RY*(16)C7 s(0.98%)p9.50(9.35%)d91.06(89.66%) 0.000001591 - 2.014751792
220 RY*(17)C7 s(0.46%)p99.99(81.75%)d38.28(17.78%) 0.000010120 - 2.820746248
221 RY*(18)C7 s(0.36%)p3.76(1.37%)d99.99(98.27%) 0.000000988 - 2.437146732
222 RY*(19)C7 s(86.59%)p0.11(9.56%)d0.04(3.85%) 0.000001654 - 19.053481590
223 RY*(20)C7 s(0.04%)p99.99(77.68%)d99.99(22.27%) 0.000001904 - 0.387789429
224 RY*(21)C7 s(0.25%)p99.99(97.57%)d8.90(2.18%) 0.000000508 - 2.667548454
225 RY*(22)C7 s(3.24%)p1.41(4.57%)d28.42(92.19%) 0.000001403 - 3.302604366
226 RY*(1)C8 s(0.09%)p99.99(89.14%)d99.99(10.77%) 0.005325436 - 1.128292166
227 RY*(2)C8 s(2.48%)p37.23(92.30%)d2.11(5.22%) 0.001913737 - 1.236723775
228 RY*(3)C8 s(28.20%)p0.72(20.39%)d1.82(51.40%) 0.000679768 - 1.842301498
229 RY*(4)C8 s(2.01%)p20.91(42.03%)d27.83(55.95%) 0.000649654 - 1.447364756
230 RY*(5)C8 s(18.34%)p1.59(29.24%)d2.86(52.42%) 0.000592442 - 1.704247156
231 RY*(6)C8 s(3.29%)p10.60(34.86%)d18.81(61.85%) 0.000543834 - 0.791454505
232 RY*(7)C8 s(14.48%)p3.02(43.72%)d2.89(41.80%) 0.000267122 - 1.378722135
233 RY*(8)C8 s(9.04%)p1.30(11.71%)d8.77(79.25%) 0.000219318 - 1.706785451
234 RY*(9)C8 s(32.11%)p1.71(54.85%)d0.41(13.04%) 0.000120899 - 2.731737411
235 RY*(10)C8 s(14.71%)p4.32(63.49%)d1.48(21.80%) 0.000088932 - 1.442809041
236 RY*(11)C8 s(3.77%)p6.75(25.44%)d18.78(70.79%) 0.000063660 - 1.324927675
237 RY*(12)C8 s(22.11%)p1.51(33.43%)d2.01(44.47%) 0.000042349 - 2.529249161
238 RY*(13)C8 s(12.70%)p2.80(35.55%)d4.07(51.75%) 0.000048442 - 1.871652902
239 RY*(14)C8 s(20.42%)p1.17(23.85%)d2.73(55.72%) 0.000028013 - 5.451158534
240 RY*(15)C8 s(78.35%)p0.07(5.72%)d0.20(15.93%) 0.000003730 - 17.182824415
241 RY*(16)C8 s(0.08%)p2.90(0.23%)d99.99(99.69%) 0.000002715 - 2.244140309
242 RY*(17)C8 s(1.62%)p59.85(97.02%)d0.84(1.36%) 0.000011589 - 0.303615532
243 RY*(18)C8 s(0.01%)p56.68(0.64%)d99.99(99.35%) 0.000001632 - 2.807071634
244 RY*(19)C8 s(0.01%)p99.99(99.66%)d21.37(0.32%) 0.000000105 - 2.646887953
245 RY*(20)C8 s(3.14%)p18.00(56.61%)d12.80(40.25%) 0.000009178 - 1.792294118
246 RY*(21)C8 s(32.73%)p1.20(39.27%)d0.86(28.00%) 0.000009746 - 2.546803985
247 RY*(22)C8 s(0.43%)p2.32(1.00%)d99.99(98.56%) 0.000002391 - 3.321830420
248 RY*(1)H9 s(95.86%)p0.04(4.14%) 0.000537091 - 1.199166492
249 RY*(2)H9 s(1.44%)p68.61(98.56%) 0.000182325 - 1.779874660
250 RY*(3)H9 s(88.68%)p0.13(11.32%) 0.000151866 - 1.894355711
251 RY*(4)H9 s(6.49%)p14.40(93.51%) 0.000066903 - 2.510936530
252 RY*(5)H9 s(7.58%)p12.20(92.42%) 0.000032367 - 2.341917800
253 RY*(1)H10 s(98.71%)p0.01(1.29%) 0.000756843 - 1.083796713
254 RY*(2)H10 s(0.01%)p99.99(99.99%) 0.000218986 - 1.762676301
255 RY*(3)H10 s(88.17%)p0.13(11.83%) 0.000194090 - 2.002853933
256 RY*(4)H10 s(0.25%)p99.99(99.75%) 0.000056824 - 2.407402518
257 RY*(5)H10 s(12.90%)p6.75(87.10%) 0.000029367 - 2.438362209
258 RY*(1)Br11 s(0.00%)p1.00(37.43%)d1.67(62.57%) 0.002386569 - 0.481306313
259 RY*(2)Br11 s(0.00%)p1.00(79.56%)d0.26(20.43%) 0.001481635 - 0.531173149
260 RY*(3)Br11 s(27.67%)p2.07(57.37%)d0.54(14.96%) 0.000582328 - 0.457879127
261 RY*(4)Br11 s(49.05%)p0.48(23.66%)d0.56(27.29%) 0.000193281 - 0.669236635
262 RY*(5)Br11 s(0.06%)p99.99(84.06%)d99.99(15.88%) 0.000122033 - 0.339815387
263 RY*(6)Br11 s(0.01%)p1.00(0.08%)d99.99(99.91%) 0.000083738 - 0.282769001
264 RY*(7)Br11 s(16.49%)p1.04(17.14%)d4.02(66.37%) 0.000045504 - 1.170410848
265 RY*(8)Br11 s(3.55%)p5.03(17.86%)d22.12(78.59%) 0.000020870 - 2.096959840
266 RY*(9)Br11 s(8.12%)p10.43(84.69%)d0.88(7.19%) 0.000013544 - 1.979291830
267 RY*(10)Br11 s(0.00%)p1.00(99.99%)d0.00(0.00%) 0.000000004 - 284.890259212
268 RY*(11)Br11 s(99.47%)p0.01(0.52%)d0.00(0.01%) 0.000000022 - 102.890857333
269 RY*(12)Br11 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 957.751536454
270 RY*(13)Br11 s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.000004702 - 1.881593280
271 RY*(14)Br11 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000128 - 12.122665586
272 RY*(15)Br11 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 284.825932092
273 RY*(16)Br11 s(0.00%)p1.00(60.77%)d0.65(39.23%) 0.000007645 - 0.579347659
274 RY*(17)Br11 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000006984 - 0.322277003
275 RY*(18)Br11 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000001703 - 1.635687557
276 RY*(19)Br11 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000035 - 12.111019213
277 RY*(20)Br11 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 284.824347984
278 RY*(21)Br11 s(0.01%)p99.99(34.10%)d99.99(65.89%) 0.000005545 - 0.907450815
279 RY*(22)Br11 s(0.00%)p1.00(1.94%)d50.52(98.05%) 0.000006499 - 1.547659817
280 RY*(23)Br11 s(0.00%)p1.00(0.12%)d99.99(99.88%) 0.000000883 - 6.220376454
281 RY*(24)Br11 s(18.52%)p4.22(78.16%)d0.18(3.32%) 0.000002197 - 0.309235415
282 RY*(25)Br11 s(0.00%)p1.00(1.79%)d54.93(98.21%) 0.000002064 - 1.512267600
283 RY*(26)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000380 - 6.090957301
284 RY*(27)Br11 s(80.42%)p0.13(10.29%)d0.12(9.28%) 0.000005305 - 0.465796424
285 RY*(28)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000031 - 1.677808472
286 RY*(29)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000103 - 6.015754364
287 RY*(30)Br11 s(88.95%)p0.09(8.44%)d0.03(2.60%) 0.000000644 - 13.561463327
288 RY*(31)Br11 s(1.10%)p0.74(0.81%)d89.28(98.09%) 0.000000584 - 1.691883568
289 RY*(32)Br11 s(0.76%)p6.52(4.93%)d99.99(94.31%) 0.000000359 - 5.703447374
290 RY*(33)Br11 s(0.41%)p99.99(95.30%)d10.49(4.29%) 0.000000674 - 12.249285448
291 RY*(34)Br11 s(4.97%)p0.24(1.20%)d18.89(93.84%) 0.000000213 - 1.668188269
292 RY*(35)Br11 s(0.17%)p2.12(0.36%)d99.99(99.46%) 0.000000175 - 5.998979104
293 RY*(1)H12 s(98.77%)p0.01(1.23%) 0.000743219 - 1.089071145
294 RY*(2)H12 s(0.24%)p99.99(99.76%) 0.000215974 - 1.764597558
295 RY*(3)H12 s(87.40%)p0.14(12.60%) 0.000198460 - 1.999926810
296 RY*(4)H12 s(0.27%)p99.99(99.73%) 0.000060597 - 2.401499705
297 RY*(5)H12 s(13.37%)p6.48(86.63%) 0.000030428 - 2.435737397
298 RY*(1)H13 s(96.80%)p0.03(3.20%) 0.000716930 - 1.309061881
299 RY*(2)H13 s(87.75%)p0.14(12.25%) 0.000193402 - 1.816213305
300 RY*(3)H13 s(0.03%)p99.99(99.97%) 0.000164279 - 1.789138786
301 RY*(4)H13 s(7.14%)p13.01(92.86%) 0.000058349 - 2.491006457
302 RY*(5)H13 s(8.33%)p11.00(91.67%) 0.000031656 - 2.352690749
303 RY*(1)O14 s(0.17%)p99.99(96.22%)d21.26(3.61%) 0.002579549 - 0.913318940
304 RY*(2)O14 s(0.25%)p99.99(90.62%)d37.11(9.13%) 0.001921348 - 0.451690522
305 RY*(3)O14 s(9.05%)p8.83(79.86%)d1.23(11.09%) 0.000423177 - 0.577946552
306 RY*(4)O14 s(52.34%)p0.18(9.57%)d0.73(38.09%) 0.000382163 - 1.899727448
307 RY*(5)O14 s(8.98%)p5.18(46.56%)d4.95(44.46%) 0.000214581 - 1.636449420
308 RY*(6)O14 s(16.89%)p1.55(26.26%)d3.37(56.85%) 0.000140667 - 1.647136670
309 RY*(7)O14 s(2.09%)p5.01(10.48%)d41.79(87.42%) 0.000102089 - 1.414938074
310 RY*(8)O14 s(15.56%)p3.51(54.61%)d1.92(29.82%) 0.000036678 - 2.206830124
311 RY*(9)O14 s(2.31%)p34.66(79.96%)d7.69(17.73%) 0.000026080 - 1.347313652
312 RY*(10)O14 s(2.74%)p9.27(25.42%)d26.18(71.83%) 0.000031692 - 2.399584136
313 RY*(11)O14 s(1.75%)p54.81(96.05%)d1.26(2.20%) 0.000002991 - 4.991882487
314 RY*(12)O14 s(0.02%)p99.99(99.66%)d14.58(0.32%) 0.000000113 - 4.719465656
315 RY*(13)O14 s(78.69%)p0.12(9.40%)d0.15(11.92%) 0.000005123 - 1.302836588
316 RY*(14)O14 s(0.04%)p38.53(1.38%)d99.99(98.58%) 0.000001447 - 6.511782014
317 RY*(15)O14 s(7.61%)p10.30(78.45%)d1.83(13.93%) 0.000006962 - 1.245468681
318 RY*(16)O14 s(0.03%)p74.90(2.31%)d99.99(97.66%) 0.000000147 - 6.284786755
319 RY*(17)O14 s(0.01%)p1.00(14.50%)d5.90(85.49%) 0.000000323 - 1.552902043
320 RY*(18)O14 s(0.03%)p74.49(2.56%)d99.99(97.40%) 0.000000266 - 6.442634031
321 RY*(19)O14 s(1.23%)p57.95(71.48%)d22.13(27.29%) 0.000010019 - 3.537048552
322 RY*(20)O14 s(0.34%)p13.78(4.69%)d99.99(94.97%) 0.000000305 - 6.136726400
323 RY*(21)O14 s(99.87%)p0.00(0.12%)d0.00(0.01%) 0.000000007 - 49.339917621
324 RY*(22)O14 s(0.07%)p12.32(0.86%)d99.99(99.07%) 0.000000337 - 6.640489183
325 RY*(1)H15 s(81.53%)p0.23(18.47%) 0.000789750 - 1.950897966
326 RY*(2)H15 s(0.99%)p99.79(99.01%) 0.000628298 - 1.710640819
327 RY*(3)H15 s(70.81%)p0.41(29.19%) 0.000344984 - 1.475699181
328 RY*(4)H15 s(34.38%)p1.91(65.62%) 0.000278228 - 1.483683967
329 RY*(5)H15 s(12.33%)p7.11(87.67%) 0.000010091 - 2.292147056
330 RY*(1)H16 s(98.58%)p0.01(1.42%) 0.001042846 - 0.770326820
331 RY*(2)H16 s(50.73%)p0.97(49.27%) 0.000138618 - 1.856130477
332 RY*(3)H16 s(0.16%)p99.99(99.84%) 0.000104442 - 1.834545976
333 RY*(4)H16 s(36.11%)p1.77(63.89%) 0.000071569 - 2.131728769
334 RY*(5)H16 s(14.45%)p5.92(85.55%) 0.000034470 - 2.251176582
335 RY*(1)H17 s(96.70%)p0.03(3.30%) 0.000524762 - 0.719157344
336 RY*(2)H17 s(1.33%)p74.23(98.67%) 0.000145287 - 1.849238185
337 RY*(3)H17 s(10.85%)p8.21(89.15%) 0.000119212 - 1.920889474
338 RY*(4)H17 s(84.64%)p0.18(15.36%) 0.000092856 - 2.028282340
339 RY*(5)H17 s(6.50%)p14.39(93.50%) 0.000036873 - 2.402365289
340 RY*(1)H18 s(93.53%)p0.07(6.47%) 0.000629367 - 0.832960043
341 RY*(2)H18 s(40.84%)p1.45(59.16%) 0.000140993 - 1.873711656
342 RY*(3)H18 s(0.89%)p99.99(99.11%) 0.000103654 - 1.799154674
343 RY*(4)H18 s(53.12%)p0.88(46.88%) 0.000071866 - 1.982899401
344 RY*(5)H18 s(11.65%)p7.58(88.35%) 0.000029896 - 2.256368303

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.987307598 - -0.869557876
2 BD(1)C1-H16 3, 4 1.972059317 - -0.695267398
3 BD(1)C1-H17 5, 6 1.977834497 - -0.697968695
4 BD(1)C1-H18 7, 8 1.947445278 - -0.688453808
5 BD(1)C2-C3 9, 10 1.974701716 - -0.910153278
6 BD(1)C2-O14 11, 12 1.994219349 - -1.207657029
7 BD(1)C3-C4 13, 14 1.971063397 - -0.859901262
8 BD(1)C3-C8 15, 16 1.971662831 - -0.866046251
9 BD(1)C4-C5 17, 18 1.972838378 - -0.884709826
10 BD(2)C4-C5 19, 20 1.661365509 - -0.425880195
11 BD(1)C4-H13 21, 22 1.977338925 - -0.687068017
12 BD(1)C5-C6 23, 24 1.980796930 - -0.890663817
13 BD(1)C5-H12 25, 26 1.976198110 - -0.676833904
14 BD(1)C6-C7 27, 28 1.980634349 - -0.892421345
15 BD(1)C6-Br11 29, 30 1.984182297 - -0.823839517
16 BD(1)C7-C8 31, 32 1.972484047 - -0.885652627
17 BD(2)C7-C8 33, 34 1.663810508 - -0.428585173
18 BD(1)C7-H10 35, 36 1.976148401 - -0.678371733
19 BD(1)C8-H9 37, 38 1.977198963 - -0.697104625
20 BD(1)O14-H15 39, 40 1.986136641 - -0.959359080
21 CR(1)C1 41 1.999230281 - -10.220358336
22 CR(1)C2 42 1.999041209 - -10.356601126
23 CR(1)C3 43 1.998905770 - -10.225471081
24 CR(1)C4 44 1.999078539 - -10.215094836
25 CR(1)C5 45 1.998949081 - -10.197899841
26 CR(1)C6 46 1.998698291 - -10.280539363
27 CR(1)C7 47 1.998949681 - -10.198453406
28 CR(1)C8 48 1.999087353 - -10.219937495
29 CR(1)Br11 49 1.999999997 - -481.434083445
30 CR(2)Br11 50 1.999999882 - -60.880343350
31 CR(3)Br11 51 1.999729486 - -11.691790305
32 CR(4)Br11 52 1.999999744 - -56.194164961
33 CR(5)Br11 53 1.999834990 - -6.906857372
34 CR(6)Br11 54 1.999999851 - -56.189904354
35 CR(7)Br11 55 1.999984148 - -6.896450482
36 CR(8)Br11 56 1.999999959 - -56.190557292
37 CR(9)Br11 57 1.999960940 - -6.898340326
38 CR(10)Br11 58 1.999907131 - -2.776177740
39 CR(11)Br11 59 1.999923260 - -2.777813301
40 CR(12)Br11 60 1.999990067 - -2.766647689
41 CR(13)Br11 61 1.999725536 - -2.776055692
42 CR(14)Br11 62 1.999887468 - -2.770882351
43 CR(1)O14 63 1.999695030 - -19.161858294
44 LP*(1)C2 64 0.698367108 - -0.327744241
45 LP(1)C3 65 1.093836138 - -0.300808176
46 LP*(1)C6 66 0.946412213 - -0.309469530
47 LP(1)Br11 67 1.992192820 - -1.146024080
48 LP(2)Br11 68 1.969119227 - -0.434711530
49 LP(3)Br11 69 1.837379439 - -0.432641112
50 LP(1)O14 70 1.975017361 - -0.797737071
51 LP(2)O14 71 1.727406107 - -0.541508081
52 RY*(1)C1 72 0.002868010 - 0.736930760
53 RY*(2)C1 73 0.000722729 - 0.745417692
54 RY*(3)C1 74 0.000385806 - 1.011578773
55 RY*(4)C1 75 0.000311259 - 0.888164094
56 RY*(5)C1 76 0.000275876 - 1.352061669
57 RY*(6)C1 77 0.000135587 - 1.479515861
58 RY*(7)C1 78 0.000099600 - 0.640835836
59 RY*(8)C1 79 0.000073584 - 2.027061143
60 RY*(9)C1 80 0.000029166 - 2.056717881
61 RY*(10)C1 81 0.000013051 - 1.109216947
62 RY*(11)C1 82 0.000007165 - 2.184607728
63 RY*(12)C1 83 0.000010859 - 1.808385227
64 RY*(13)C1 84 0.000005380 - 1.381616771
65 RY*(14)C1 85 0.000002540 - 2.888468147
66 RY*(15)C1 86 0.000005140 - 0.823501850
67 RY*(16)C1 87 0.000001030 - 3.023542019
68 RY*(17)C1 88 0.000008540 - 0.606203906
69 RY*(18)C1 89 0.000002337 - 2.789655334
70 RY*(19)C1 90 0.000000614 - 21.095878354
71 RY*(20)C1 91 0.000003888 - 2.375341029
72 RY*(21)C1 92 0.000000650 - 2.804342003
73 RY*(22)C1 93 0.000004038 - 3.080749237
74 RY*(1)C2 94 0.009317020 - 0.950652502
75 RY*(2)C2 95 0.001700232 - 2.029401762
76 RY*(3)C2 96 0.001503996 - 1.655995207
77 RY*(4)C2 97 0.001331131 - 1.728301313
78 RY*(5)C2 98 0.000996142 - 1.481301777
79 RY*(6)C2 99 0.000707202 - 1.471727950
80 RY*(7)C2 100 0.000342482 - 1.852914722
81 RY*(8)C2 101 0.000304004 - 1.322619547
82 RY*(9)C2 102 0.000287666 - 1.816582251
83 RY*(10)C2 103 0.000125706 - 1.382773462
84 RY*(11)C2 104 0.000132122 - 3.341121401
85 RY*(12)C2 105 0.000079790 - 5.261819684
86 RY*(13)C2 106 0.000053296 - 5.339953029
87 RY*(14)C2 107 0.000049550 - 2.282689214
88 RY*(15)C2 108 0.000012638 - 1.833755165
89 RY*(16)C2 109 0.000014896 - 3.023831630
90 RY*(17)C2 110 0.000000116 - 2.503734819
91 RY*(18)C2 111 0.000000544 - 0.710240498
92 RY*(19)C2 112 0.000003282 - 10.620823940
93 RY*(20)C2 113 0.000000529 - 2.359422718
94 RY*(21)C2 114 0.000006192 - 2.360978037
95 RY*(22)C2 115 0.000001517 - 3.494513776
96 RY*(1)C3 116 0.006594686 - 1.269402813
97 RY*(2)C3 117 0.005227352 - 1.131579670
98 RY*(3)C3 118 0.001026259 - 0.619528576
99 RY*(4)C3 119 0.000902741 - 2.511780654
100 RY*(5)C3 120 0.000832235 - 2.123906931
101 RY*(6)C3 121 0.000562223 - 1.671852757
102 RY*(7)C3 122 0.000431871 - 2.278517004
103 RY*(8)C3 123 0.000329519 - 1.207296243
104 RY*(9)C3 124 0.000252503 - 1.600568473
105 RY*(10)C3 125 0.000175806 - 2.145619365
106 RY*(11)C3 126 0.000129584 - 2.697095427
107 RY*(12)C3 127 0.000086299 - 2.331244678
108 RY*(13)C3 128 0.000055515 - 3.364807505
109 RY*(14)C3 129 0.000053070 - 2.169806945
110 RY*(15)C3 130 0.000025463 - 2.943982020
111 RY*(16)C3 131 0.000032116 - 2.421043270
112 RY*(17)C3 132 0.000033567 - 1.784291408
113 RY*(18)C3 133 0.000002249 - 0.388374859
114 RY*(19)C3 134 0.000000273 - 2.655017395
115 RY*(20)C3 135 0.000001333 - 2.452341272
116 RY*(21)C3 136 0.000002570 - 17.948403759
117 RY*(22)C3 137 0.000003175 - 3.356200610
118 RY*(1)C4 138 0.006257930 - 1.099999863
119 RY*(2)C4 139 0.002797885 - 1.007682071
120 RY*(3)C4 140 0.000834116 - 1.123441650
121 RY*(4)C4 141 0.000737449 - 1.595311102
122 RY*(5)C4 142 0.000658718 - 1.762892464
123 RY*(6)C4 143 0.000391954 - 0.977719804
124 RY*(7)C4 144 0.000296145 - 1.822543582
125 RY*(8)C4 145 0.000214454 - 1.444867762
126 RY*(9)C4 146 0.000158608 - 1.358452015
127 RY*(10)C4 147 0.000103470 - 2.810136962
128 RY*(11)C4 148 0.000059181 - 1.008692991
129 RY*(12)C4 149 0.000045395 - 2.929635974
130 RY*(13)C4 150 0.000032280 - 2.091835533
131 RY*(14)C4 151 0.000021995 - 4.893048242
132 RY*(15)C4 152 0.000030418 - 1.085055512
133 RY*(16)C4 153 0.000000267 - 2.674506763
134 RY*(17)C4 154 0.000000441 - 1.779999810
135 RY*(18)C4 155 0.000000152 - 2.766220931
136 RY*(19)C4 156 0.000003402 - 18.256954484
137 RY*(20)C4 157 0.000003969 - 1.828742093
138 RY*(21)C4 158 0.000007373 - 1.860168234
139 RY*(22)C4 159 0.000002174 - 3.262451602
140 RY*(1)C5 160 0.006751615 - 0.961403007
141 RY*(2)C5 161 0.003043552 - 0.851229826
142 RY*(3)C5 162 0.000960915 - 1.125846180
143 RY*(4)C5 163 0.000811537 - 0.661382400
144 RY*(5)C5 164 0.000626622 - 1.716057197
145 RY*(6)C5 165 0.000306843 - 2.623258920
146 RY*(7)C5 166 0.000291297 - 0.698337222
147 RY*(8)C5 167 0.000164771 - 2.387586083
148 RY*(9)C5 168 0.000081902 - 1.920715245
149 RY*(10)C5 169 0.000086209 - 1.720243250
150 RY*(11)C5 170 0.000053619 - 2.341770930
151 RY*(12)C5 171 0.000025473 - 2.174157834
152 RY*(13)C5 172 0.000035190 - 1.797626815
153 RY*(14)C5 173 0.000003615 - 3.065531302
154 RY*(15)C5 174 0.000004792 - 2.956030802
155 RY*(16)C5 175 0.000003652 - 1.967184799
156 RY*(17)C5 176 0.000001375 - 20.089185463
157 RY*(18)C5 177 0.000002060 - 2.491443684
158 RY*(19)C5 178 0.000003010 - 0.407330426
159 RY*(20)C5 179 0.000001160 - 2.655948783
160 RY*(21)C5 180 0.000008586 - 0.868949980
161 RY*(22)C5 181 0.000002583 - 3.353378786
162 RY*(1)C6 182 0.007867538 - 0.531040911
163 RY*(2)C6 183 0.007345651 - 0.815192074
164 RY*(3)C6 184 0.003972093 - 0.596297460
165 RY*(4)C6 185 0.000859233 - 1.429628490
166 RY*(5)C6 186 0.000717779 - 1.068681982
167 RY*(6)C6 187 0.000496861 - 1.921632703
168 RY*(7)C6 188 0.000445965 - 2.142241397
169 RY*(8)C6 189 0.000327634 - 2.152905822
170 RY*(9)C6 190 0.000175256 - 1.614304623
171 RY*(10)C6 191 0.000091267 - 2.980505810
172 RY*(11)C6 192 0.000038856 - 3.034100520
173 RY*(12)C6 193 0.000037262 - 3.959650769
174 RY*(13)C6 194 0.000035658 - 1.147085577
175 RY*(14)C6 195 0.000011844 - 2.247563193
176 RY*(15)C6 196 0.000000813 - 2.052588235
177 RY*(16)C6 197 0.000005332 - 3.155568998
178 RY*(17)C6 198 0.000006306 - 0.566870401
179 RY*(18)C6 199 0.000000431 - 1.978464479
180 RY*(19)C6 200 0.000004991 - 0.780357041
181 RY*(20)C6 201 0.000000848 - 19.316719300
182 RY*(21)C6 202 0.000007966 - 2.279039851
183 RY*(22)C6 203 0.000003907 - 3.338965171
184 RY*(1)C7 204 0.006842512 - 0.956675950
185 RY*(2)C7 205 0.003230707 - 0.830500281
186 RY*(3)C7 206 0.000983638 - 1.118537302
187 RY*(4)C7 207 0.000828032 - 0.516948002
188 RY*(5)C7 208 0.000598600 - 1.713853774
189 RY*(6)C7 209 0.000319781 - 0.837698792
190 RY*(7)C7 210 0.000266106 - 2.634316128
191 RY*(8)C7 211 0.000201001 - 2.661260065
192 RY*(9)C7 212 0.000088279 - 1.771483663
193 RY*(10)C7 213 0.000077199 - 1.960632393
194 RY*(11)C7 214 0.000055353 - 1.649324923
195 RY*(12)C7 215 0.000017665 - 2.133332202
196 RY*(13)C7 216 0.000013386 - 1.934718876
197 RY*(14)C7 217 0.000015437 - 3.350186587
198 RY*(15)C7 218 0.000017378 - 2.017577668
199 RY*(16)C7 219 0.000001591 - 2.014751792
200 RY*(17)C7 220 0.000010120 - 2.820746248
201 RY*(18)C7 221 0.000000988 - 2.437146732
202 RY*(19)C7 222 0.000001654 - 19.053481590
203 RY*(20)C7 223 0.000001904 - 0.387789429
204 RY*(21)C7 224 0.000000508 - 2.667548454
205 RY*(22)C7 225 0.000001403 - 3.302604366
206 RY*(1)C8 226 0.005325436 - 1.128292166
207 RY*(2)C8 227 0.001913737 - 1.236723775
208 RY*(3)C8 228 0.000679768 - 1.842301498
209 RY*(4)C8 229 0.000649654 - 1.447364756
210 RY*(5)C8 230 0.000592442 - 1.704247156
211 RY*(6)C8 231 0.000543834 - 0.791454505
212 RY*(7)C8 232 0.000267122 - 1.378722135
213 RY*(8)C8 233 0.000219318 - 1.706785451
214 RY*(9)C8 234 0.000120899 - 2.731737411
215 RY*(10)C8 235 0.000088932 - 1.442809041
216 RY*(11)C8 236 0.000063660 - 1.324927675
217 RY*(12)C8 237 0.000042349 - 2.529249161
218 RY*(13)C8 238 0.000048442 - 1.871652902
219 RY*(14)C8 239 0.000028013 - 5.451158534
220 RY*(15)C8 240 0.000003730 - 17.182824415
221 RY*(16)C8 241 0.000002715 - 2.244140309
222 RY*(17)C8 242 0.000011589 - 0.303615532
223 RY*(18)C8 243 0.000001632 - 2.807071634
224 RY*(19)C8 244 0.000000105 - 2.646887953
225 RY*(20)C8 245 0.000009178 - 1.792294118
226 RY*(21)C8 246 0.000009746 - 2.546803985
227 RY*(22)C8 247 0.000002391 - 3.321830420
228 RY*(1)H9 248 0.000537091 - 1.199166492
229 RY*(2)H9 249 0.000182325 - 1.779874660
230 RY*(3)H9 250 0.000151866 - 1.894355711
231 RY*(4)H9 251 0.000066903 - 2.510936530
232 RY*(5)H9 252 0.000032367 - 2.341917800
233 RY*(1)H10 253 0.000756843 - 1.083796713
234 RY*(2)H10 254 0.000218986 - 1.762676301
235 RY*(3)H10 255 0.000194090 - 2.002853933
236 RY*(4)H10 256 0.000056824 - 2.407402518
237 RY*(5)H10 257 0.000029367 - 2.438362209
238 RY*(1)Br11 258 0.002386569 - 0.481306313
239 RY*(2)Br11 259 0.001481635 - 0.531173149
240 RY*(3)Br11 260 0.000582328 - 0.457879127
241 RY*(4)Br11 261 0.000193281 - 0.669236635
242 RY*(5)Br11 262 0.000122033 - 0.339815387
243 RY*(6)Br11 263 0.000083738 - 0.282769001
244 RY*(7)Br11 264 0.000045504 - 1.170410848
245 RY*(8)Br11 265 0.000020870 - 2.096959840
246 RY*(9)Br11 266 0.000013544 - 1.979291830
247 RY*(10)Br11 267 0.000000004 - 284.890259212
248 RY*(11)Br11 268 0.000000022 - 102.890857333
249 RY*(12)Br11 269 0.000000000 - 957.751536454
250 RY*(13)Br11 270 0.000004702 - 1.881593280
251 RY*(14)Br11 271 0.000000128 - 12.122665586
252 RY*(15)Br11 272 0.000000001 - 284.825932092
253 RY*(16)Br11 273 0.000007645 - 0.579347659
254 RY*(17)Br11 274 0.000006984 - 0.322277003
255 RY*(18)Br11 275 0.000001703 - 1.635687557
256 RY*(19)Br11 276 0.000000035 - 12.111019213
257 RY*(20)Br11 277 0.000000001 - 284.824347984
258 RY*(21)Br11 278 0.000005545 - 0.907450815
259 RY*(22)Br11 279 0.000006499 - 1.547659817
260 RY*(23)Br11 280 0.000000883 - 6.220376454
261 RY*(24)Br11 281 0.000002197 - 0.309235415
262 RY*(25)Br11 282 0.000002064 - 1.512267600
263 RY*(26)Br11 283 0.000000380 - 6.090957301
264 RY*(27)Br11 284 0.000005305 - 0.465796424
265 RY*(28)Br11 285 0.000000031 - 1.677808472
266 RY*(29)Br11 286 0.000000103 - 6.015754364
267 RY*(30)Br11 287 0.000000644 - 13.561463327
268 RY*(31)Br11 288 0.000000584 - 1.691883568
269 RY*(32)Br11 289 0.000000359 - 5.703447374
270 RY*(33)Br11 290 0.000000674 - 12.249285448
271 RY*(34)Br11 291 0.000000213 - 1.668188269
272 RY*(35)Br11 292 0.000000175 - 5.998979104
273 RY*(1)H12 293 0.000743219 - 1.089071145
274 RY*(2)H12 294 0.000215974 - 1.764597558
275 RY*(3)H12 295 0.000198460 - 1.999926810
276 RY*(4)H12 296 0.000060597 - 2.401499705
277 RY*(5)H12 297 0.000030428 - 2.435737397
278 RY*(1)H13 298 0.000716930 - 1.309061881
279 RY*(2)H13 299 0.000193402 - 1.816213305
280 RY*(3)H13 300 0.000164279 - 1.789138786
281 RY*(4)H13 301 0.000058349 - 2.491006457
282 RY*(5)H13 302 0.000031656 - 2.352690749
283 RY*(1)O14 303 0.002579549 - 0.913318940
284 RY*(2)O14 304 0.001921348 - 0.451690522
285 RY*(3)O14 305 0.000423177 - 0.577946552
286 RY*(4)O14 306 0.000382163 - 1.899727448
287 RY*(5)O14 307 0.000214581 - 1.636449420
288 RY*(6)O14 308 0.000140667 - 1.647136670
289 RY*(7)O14 309 0.000102089 - 1.414938074
290 RY*(8)O14 310 0.000036678 - 2.206830124
291 RY*(9)O14 311 0.000026080 - 1.347313652
292 RY*(10)O14 312 0.000031692 - 2.399584136
293 RY*(11)O14 313 0.000002991 - 4.991882487
294 RY*(12)O14 314 0.000000113 - 4.719465656
295 RY*(13)O14 315 0.000005123 - 1.302836588
296 RY*(14)O14 316 0.000001447 - 6.511782014
297 RY*(15)O14 317 0.000006962 - 1.245468681
298 RY*(16)O14 318 0.000000147 - 6.284786755
299 RY*(17)O14 319 0.000000323 - 1.552902043
300 RY*(18)O14 320 0.000000266 - 6.442634031
301 RY*(19)O14 321 0.000010019 - 3.537048552
302 RY*(20)O14 322 0.000000305 - 6.136726400
303 RY*(21)O14 323 0.000000007 - 49.339917621
304 RY*(22)O14 324 0.000000337 - 6.640489183
305 RY*(1)H15 325 0.000789750 - 1.950897966
306 RY*(2)H15 326 0.000628298 - 1.710640819
307 RY*(3)H15 327 0.000344984 - 1.475699181
308 RY*(4)H15 328 0.000278228 - 1.483683967
309 RY*(5)H15 329 0.000010091 - 2.292147056
310 RY*(1)H16 330 0.001042846 - 0.770326820
311 RY*(2)H16 331 0.000138618 - 1.856130477
312 RY*(3)H16 332 0.000104442 - 1.834545976
313 RY*(4)H16 333 0.000071569 - 2.131728769
314 RY*(5)H16 334 0.000034470 - 2.251176582
315 RY*(1)H17 335 0.000524762 - 0.719157344
316 RY*(2)H17 336 0.000145287 - 1.849238185
317 RY*(3)H17 337 0.000119212 - 1.920889474
318 RY*(4)H17 338 0.000092856 - 2.028282340
319 RY*(5)H17 339 0.000036873 - 2.402365289
320 RY*(1)H18 340 0.000629367 - 0.832960043
321 RY*(2)H18 341 0.000140993 - 1.873711656
322 RY*(3)H18 342 0.000103654 - 1.799154674
323 RY*(4)H18 343 0.000071866 - 1.982899401
324 RY*(5)H18 344 0.000029896 - 2.256368303
325 BD*(1)C1-C2 0.020603387 - 0.211400249
326 BD*(1)C1-H16 0.005369921 - 0.206934605
327 BD*(1)C1-H17 0.005494119 - 0.225275156
328 BD*(1)C1-H18 0.006311595 - 0.202694814
329 BD*(1)C2-C3 0.032501317 - 0.332208043
330 BD*(1)C2-O14 0.022749620 - 0.201424665
331 BD*(1)C3-C4 0.023927413 - 0.345565114
332 BD*(1)C3-C8 0.022783469 - 0.352090156
333 BD*(1)C4-C5 0.015206638 - 0.420939772
334 BD*(2)C4-C5 0.196379539 - -0.132264967
335 BD*(1)C4-H13 0.011733790 - 0.275426578
336 BD*(1)C5-C6 0.028569209 - 0.372260992
337 BD*(1)C5-H12 0.014153326 - 0.276163530
338 BD*(1)C6-C7 0.028353820 - 0.374219888
339 BD*(1)C6-Br11 0.028369118 - -0.046968197
340 BD*(1)C7-C8 0.015310406 - 0.415336801
341 BD*(2)C7-C8 0.217863715 - -0.136825046
342 BD*(1)C7-H10 0.013998693 - 0.273680613
343 BD*(1)C8-H9 0.012489595 - 0.266752440
344 BD*(1)O14-H15 0.009978791 - 0.183698107

Quote

THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE