WebMO Job Summary

409820: C8H7OBr 3'-bromoacetphenone conf 1, 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 C8H7BrO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2958.549804 Hartree
Dipole Moment 1.3647 Debye
Server class (411389)
CPU time 337 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.9552890 0.06522142061
b 0.4764033 0.01589110357
c 0.3839798 0.01280818746

Partial Charges

Atom Symbol Charge
1 C -0.499446  
2 C 0.343428  
3 C 0.931301  
4 C -0.950321  
5 C 0.337683  
6 C -0.408809  
7 C -0.186390  
8 C 0.025023  
9 H 0.131114  
10 H 0.097586  
11 H 0.120875  
12 Br -0.055416  
13 H 0.127613  
14 O -0.454383  
15 H 0.153515  
16 H 0.143314  
17 H 0.143314  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -482.82934
2 - 2 - -62.48355
3 - 2 - -56.30342
4 - 2 - -56.29948
5 - 2 - -56.29939
6 - 2 - -19.12354
7 - 2 - -10.27581
8 - 2 - -10.24926
9 - 2 - -10.20828
10 - 2 - -10.20673
11 - 2 - -10.20652
12 - 2 - -10.20094
13 - 2 - -10.1965
14 - 2 - -10.18421
15 - 2 - -8.70198
16 - 2 - -6.53311
17 - 2 - -6.52049
18 - 2 - -6.52026
19 - 2 - -2.64347
20 - 2 - -2.63976
21 - 2 - -2.63965
22 - 2 - -2.62957
23 - 2 - -2.62954
24 - 2 - -1.05833
25 - 2 - -0.89891
26 - 2 - -0.82461
27 - 2 - -0.79571
28 - 2 - -0.7505
29 - 2 - -0.74735
30 - 2 - -0.657
31 - 2 - -0.62488
32 - 2 - -0.56258
33 - 2 - -0.53413
34 - 2 - -0.49828
35 - 2 - -0.48099
36 - 2 - -0.46694
37 - 2 - -0.46093
38 - 2 - -0.4391
39 - 2 - -0.43518
40 - 2 - -0.41158
41 - 2 - -0.41024
42 - 2 - -0.38672
43 - 2 - -0.37825
44 - 2 - -0.37033
45 - 2 - -0.32905
46 - 2 - -0.30536
47 - 2 - -0.28685
48 - 2 - -0.26957
49 - 2 - -0.26333
50 - 0 - -0.08055
51 - 0 - -0.04055
52 - 0 - -0.02728
53 - 0 - -0.00626
54 - 0 - 0.00779
55 - 0 - 0.00937
56 - 0 - 0.01904
57 - 0 - 0.03256
58 - 0 - 0.03623
59 - 0 - 0.03729
60 - 0 - 0.04624
61 - 0 - 0.05629
62 - 0 - 0.06133
63 - 0 - 0.06338
64 - 0 - 0.06688
65 - 0 - 0.07447
66 - 0 - 0.08584
67 - 0 - 0.09258
68 - 0 - 0.09993
69 - 0 - 0.10041
70 - 0 - 0.1031
71 - 0 - 0.11663
72 - 0 - 0.1229
73 - 0 - 0.13128
74 - 0 - 0.13319
75 - 0 - 0.14463
76 - 0 - 0.14874
77 - 0 - 0.14955
78 - 0 - 0.15536
79 - 0 - 0.158
80 - 0 - 0.16802
81 - 0 - 0.16899
82 - 0 - 0.16944
83 - 0 - 0.18628
84 - 0 - 0.19089
85 - 0 - 0.19972
86 - 0 - 0.20148
87 - 0 - 0.21473
88 - 0 - 0.21555
89 - 0 - 0.21796
90 - 0 - 0.2231
91 - 0 - 0.22668
92 - 0 - 0.23763
93 - 0 - 0.24186
94 - 0 - 0.25224
95 - 0 - 0.25602
96 - 0 - 0.26149
97 - 0 - 0.27026
98 - 0 - 0.27979
99 - 0 - 0.29275
100 - 0 - 0.29325
101 - 0 - 0.30119
102 - 0 - 0.30847
103 - 0 - 0.32006
104 - 0 - 0.32661
105 - 0 - 0.32877
106 - 0 - 0.33837
107 - 0 - 0.35169
108 - 0 - 0.37309
109 - 0 - 0.39131
110 - 0 - 0.39996
111 - 0 - 0.40889
112 - 0 - 0.41492
113 - 0 - 0.41813
114 - 0 - 0.43009
115 - 0 - 0.4473
116 - 0 - 0.46344
117 - 0 - 0.47374
118 - 0 - 0.49865
119 - 0 - 0.49872
120 - 0 - 0.50182
121 - 0 - 0.52038
122 - 0 - 0.52236
123 - 0 - 0.53021
124 - 0 - 0.54104
125 - 0 - 0.54409
126 - 0 - 0.55279
127 - 0 - 0.56045
128 - 0 - 0.56729
129 - 0 - 0.58763
130 - 0 - 0.59187
131 - 0 - 0.59964
132 - 0 - 0.60548
133 - 0 - 0.61306
134 - 0 - 0.62085
135 - 0 - 0.62785
136 - 0 - 0.64369
137 - 0 - 0.65377
138 - 0 - 0.65579
139 - 0 - 0.67727
140 - 0 - 0.68119
141 - 0 - 0.68315
142 - 0 - 0.68797
143 - 0 - 0.7053
144 - 0 - 0.72348
145 - 0 - 0.73476
146 - 0 - 0.74586
147 - 0 - 0.76171
148 - 0 - 0.77031
149 - 0 - 0.78155
150 - 0 - 0.7938
151 - 0 - 0.80063
152 - 0 - 0.80673
153 - 0 - 0.81362
154 - 0 - 0.81796
155 - 0 - 0.82934
156 - 0 - 0.8412
157 - 0 - 0.86722
158 - 0 - 0.88613
159 - 0 - 0.8894
160 - 0 - 0.90607
161 - 0 - 0.93578
162 - 0 - 0.98878
163 - 0 - 0.99644
164 - 0 - 1.00329
165 - 0 - 1.03121
166 - 0 - 1.04864
167 - 0 - 1.05444
168 - 0 - 1.09275
169 - 0 - 1.10397
170 - 0 - 1.10598
171 - 0 - 1.12998
172 - 0 - 1.13811
173 - 0 - 1.15586
174 - 0 - 1.16188
175 - 0 - 1.17136
176 - 0 - 1.19359
177 - 0 - 1.20855
178 - 0 - 1.2255
179 - 0 - 1.24257
180 - 0 - 1.26427
181 - 0 - 1.28804
182 - 0 - 1.29144
183 - 0 - 1.29385
184 - 0 - 1.31126
185 - 0 - 1.3174
186 - 0 - 1.31776
187 - 0 - 1.33142
188 - 0 - 1.34737
189 - 0 - 1.39644
190 - 0 - 1.43762
191 - 0 - 1.45633
192 - 0 - 1.48021
193 - 0 - 1.50426
194 - 0 - 1.52749
195 - 0 - 1.53874
196 - 0 - 1.57382
197 - 0 - 1.59822
198 - 0 - 1.63314
199 - 0 - 1.65837
200 - 0 - 1.68296
201 - 0 - 1.69699
202 - 0 - 1.70068
203 - 0 - 1.75065
204 - 0 - 1.776
205 - 0 - 1.79424
206 - 0 - 1.81444
207 - 0 - 1.82301
208 - 0 - 1.84241
209 - 0 - 1.88248
210 - 0 - 1.88725
211 - 0 - 1.92545
212 - 0 - 1.93998
213 - 0 - 1.96171
214 - 0 - 1.97064
215 - 0 - 1.97989
216 - 0 - 2.01785
217 - 0 - 2.1017
218 - 0 - 2.11182
219 - 0 - 2.13775
220 - 0 - 2.18587
221 - 0 - 2.22135
222 - 0 - 2.23594
223 - 0 - 2.24106
224 - 0 - 2.2721
225 - 0 - 2.30957
226 - 0 - 2.34194
227 - 0 - 2.36918
228 - 0 - 2.40203
229 - 0 - 2.45839
230 - 0 - 2.48165
231 - 0 - 2.54564
232 - 0 - 2.57267
233 - 0 - 2.60688
234 - 0 - 2.62215
235 - 0 - 2.63478
236 - 0 - 2.63726
237 - 0 - 2.69968
238 - 0 - 2.72245
239 - 0 - 2.73767
240 - 0 - 2.76024
241 - 0 - 2.78264
242 - 0 - 2.79068
243 - 0 - 2.79766
244 - 0 - 2.81275
245 - 0 - 2.82301
246 - 0 - 2.85758
247 - 0 - 2.91804
248 - 0 - 2.95973
249 - 0 - 2.9999
250 - 0 - 3.04301
251 - 0 - 3.06529
252 - 0 - 3.07936
253 - 0 - 3.0831
254 - 0 - 3.13021
255 - 0 - 3.13385
256 - 0 - 3.16594
257 - 0 - 3.18475
258 - 0 - 3.18831
259 - 0 - 3.26116
260 - 0 - 3.26161
261 - 0 - 3.27937
262 - 0 - 3.30553
263 - 0 - 3.32282
264 - 0 - 3.33298
265 - 0 - 3.34807
266 - 0 - 3.37228
267 - 0 - 3.3773
268 - 0 - 3.39945
269 - 0 - 3.4304
270 - 0 - 3.44947
271 - 0 - 3.45633
272 - 0 - 3.47606
273 - 0 - 3.50414
274 - 0 - 3.52747
275 - 0 - 3.55164
276 - 0 - 3.55842
277 - 0 - 3.56904
278 - 0 - 3.58026
279 - 0 - 3.59915
280 - 0 - 3.60158
281 - 0 - 3.62073
282 - 0 - 3.64601
283 - 0 - 3.65988
284 - 0 - 3.66848
285 - 0 - 3.72407
286 - 0 - 3.755
287 - 0 - 3.76788
288 - 0 - 3.78052
289 - 0 - 3.8547
290 - 0 - 3.87366
291 - 0 - 3.89122
292 - 0 - 3.90527
293 - 0 - 3.923
294 - 0 - 3.9668
295 - 0 - 4.01957
296 - 0 - 4.06931
297 - 0 - 4.11588
298 - 0 - 4.15028
299 - 0 - 4.18637
300 - 0 - 4.29156
301 - 0 - 4.36019
302 - 0 - 4.46175
303 - 0 - 4.56036
304 - 0 - 4.64767
305 - 0 - 4.76537
306 - 0 - 4.88884
307 - 0 - 5.07097
308 - 0 - 5.26239
309 - 0 - 5.38981
310 - 0 - 6.04325
311 - 0 - 6.18549
312 - 0 - 6.23728
313 - 0 - 6.24407
314 - 0 - 6.40304
315 - 0 - 6.41892
316 - 0 - 6.80737
317 - 0 - 6.86738
318 - 0 - 6.97562
319 - 0 - 7.04391
320 - 0 - 7.24243
321 - 0 - 7.28924
322 - 0 - 7.55588
323 - 0 - 7.68849
324 - 0 - 7.86694
325 - 0 - 23.62383
326 - 0 - 23.92407
327 - 0 - 23.98497
328 - 0 - 23.99465
329 - 0 - 24.07055
330 - 0 - 24.10103
331 - 0 - 24.13651
332 - 0 - 24.17805
333 - 0 - 48.10859
334 - 0 - 50.04244
335 - 0 - 289.76354
336 - 0 - 289.89835
337 - 0 - 290.09625102
338 - 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 -0.66832  
2 C 0.56736  
3 C -0.13454  
4 C -0.20246  
5 C -0.10467  
6 C -0.20416  
7 C -0.18541  
8 C -0.15447  
9 H 0.23460  
10 H 0.21395  
11 H 0.22446  
12 Br 0.07119  
13 H 0.22524  
14 O -0.55696  
15 H 0.23045  
16 H 0.22187  
17 H 0.22187  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999275660 - -10.044083451
2 C1 Val(2S) 1.114639390 - -0.279997030
3 C1 Ryd(3S) 0.000476287 - 0.819520699
4 C1 Ryd(4S) 0.000220892 - 1.078310567
5 C1 Ryd(5S) 0.000002056 - 23.220518081
6 C1 Val(2p) 1.179464635 - -0.118266979
7 C1 Ryd(4p) 0.002042977 - 0.678233843
8 C1 Ryd(3p) 0.000121324 - 0.392092694
9 C1 Ryd(5p) 0.000027072 - 2.952996327
10 C1 Val(2p) 1.156607024 - -0.121922103
11 C1 Ryd(4p) 0.001673718 - 0.752140250
12 C1 Ryd(3p) 0.000312862 - 0.315776044
13 C1 Ryd(5p) 0.000088305 - 2.911888338
14 C1 Val(2p) 1.207033510 - -0.121540198
15 C1 Ryd(4p) 0.000136144 - 0.583001604
16 C1 Ryd(3p) 0.000026368 - 0.281268790
17 C1 Ryd(5p) 0.000028287 - 2.949864597
18 C1 Ryd(3d) 0.001661587 - 1.796321703
19 C1 Ryd(4d) 0.000122245 - 3.225805416
20 C1 Ryd(3d) 0.001537682 - 1.608478092
21 C1 Ryd(4d) 0.000054314 - 3.133957478
22 C1 Ryd(3d) 0.000411166 - 1.267993776
23 C1 Ryd(4d) 0.000099905 - 2.787078387
24 C1 Ryd(3d) 0.000889596 - 1.535730118
25 C1 Ryd(4d) 0.000122203 - 3.101667777
26 C1 Ryd(3d) 0.001203944 - 1.638083450
27 C1 Ryd(4d) 0.000044654 - 3.148022709
28 C2 Cor(1S) 1.999286535 - -10.149729859
29 C2 Val(2S) 0.846747762 - -0.169279251
30 C2 Ryd(3S) 0.004068237 - 0.910703225
31 C2 Ryd(4S) 0.000150175 - 1.901282647
32 C2 Ryd(5S) 0.000036804 - 21.351914720
33 C2 Val(2p) 0.819829810 - -0.024458143
34 C2 Ryd(4p) 0.017215960 - 1.133448992
35 C2 Ryd(3p) 0.000452138 - 0.531442312
36 C2 Ryd(5p) 0.000091496 - 2.747670612
37 C2 Val(2p) 1.003742790 - -0.064424759
38 C2 Ryd(4p) 0.003812713 - 1.388318055
39 C2 Ryd(3p) 0.000557040 - 0.503998409
40 C2 Ryd(5p) 0.000203133 - 2.375642454
41 C2 Val(2p) 0.729827284 - -0.126871874
42 C2 Ryd(4p) 0.000807229 - 0.714737960
43 C2 Ryd(3p) 0.000415966 - 0.382775083
44 C2 Ryd(5p) 0.000189355 - 2.497005057
45 C2 Ryd(3d) 0.001861559 - 3.340232396
46 C2 Ryd(4d) 0.000057172 - 3.428644711
47 C2 Ryd(4d) 0.001170687 - 2.877127088
48 C2 Ryd(3d) 0.000065645 - 2.511306062
49 C2 Ryd(4d) 0.000439639 - 2.646459433
50 C2 Ryd(3d) 0.000086783 - 2.379167242
51 C2 Ryd(4d) 0.001152896 - 3.342376899
52 C2 Ryd(3d) 0.000042840 - 3.147235498
53 C2 Ryd(4d) 0.000207633 - 2.913119970
54 C2 Ryd(3d) 0.000123355 - 2.713427566
55 C3 Cor(1S) 1.998915581 - -10.060945452
56 C3 Val(2S) 0.909110766 - -0.166687241
57 C3 Ryd(3S) 0.001179157 - 1.108498786
58 C3 Ryd(4S) 0.000132389 - 2.099596234
59 C3 Ryd(5S) 0.000007031 - 20.461048561
60 C3 Val(2p) 1.084715895 - -0.081908940
61 C3 Ryd(4p) 0.005789557 - 1.292639509
62 C3 Ryd(3p) 0.000256921 - 0.695036819
63 C3 Ryd(5p) 0.000152096 - 3.435523352
64 C3 Val(2p) 1.092717082 - -0.092860362
65 C3 Ryd(4p) 0.006513511 - 1.237785551
66 C3 Ryd(3p) 0.000187440 - 0.794477080
67 C3 Ryd(5p) 0.000132527 - 3.328799076
68 C3 Val(2p) 1.028389202 - -0.131687141
69 C3 Ryd(4p) 0.000602780 - 0.583963723
70 C3 Ryd(3p) 0.000247361 - 0.579539918
71 C3 Ryd(5p) 0.000031338 - 2.567657128
72 C3 Ryd(3d) 0.000750921 - 2.027784130
73 C3 Ryd(4d) 0.000721847 - 3.738052732
74 C3 Ryd(3d) 0.000313084 - 1.155271702
75 C3 Ryd(4d) 0.000195410 - 3.311902090
76 C3 Ryd(3d) 0.000249462 - 1.095439339
77 C3 Ryd(4d) 0.000165799 - 3.298168340
78 C3 Ryd(3d) 0.001064511 - 2.085589569
79 C3 Ryd(4d) 0.000751917 - 3.712200832
80 C3 Ryd(3d) 0.001203351 - 1.546794476
81 C3 Ryd(4d) 0.000040989 - 3.464759457
82 C4 Cor(1S) 1.998866630 - -10.052871259
83 C4 Val(2S) 0.935817998 - -0.179425280
84 C4 Ryd(4S) 0.001691194 - 1.097273631
85 C4 Ryd(3S) 0.000178936 - 0.887911796
86 C4 Ryd(5S) 0.000020146 - 21.904199276
87 C4 Val(2p) 1.119377386 - -0.084142821
88 C4 Ryd(4p) 0.006540979 - 0.929967791
89 C4 Ryd(3p) 0.000234660 - 0.674517088
90 C4 Ryd(5p) 0.000181653 - 3.413904137
91 C4 Val(2p) 1.150891103 - -0.106154604
92 C4 Ryd(4p) 0.003865080 - 1.018722755
93 C4 Ryd(3p) 0.000299976 - 0.588685289
94 C4 Ryd(5p) 0.000098123 - 3.431288647
95 C4 Val(2p) 0.977179880 - -0.137670372
96 C4 Ryd(4p) 0.001152916 - 0.489783495
97 C4 Ryd(3p) 0.000534124 - 0.346974504
98 C4 Ryd(5p) 0.000010493 - 2.790233818
99 C4 Ryd(3d) 0.000874695 - 2.170314648
100 C4 Ryd(4d) 0.000698472 - 3.577523986
101 C4 Ryd(3d) 0.000356118 - 1.475772660
102 C4 Ryd(4d) 0.000078103 - 2.900668788
103 C4 Ryd(3d) 0.000392320 - 1.446448240
104 C4 Ryd(4d) 0.000102406 - 2.876279003
105 C4 Ryd(3d) 0.001305023 - 2.133236313
106 C4 Ryd(4d) 0.000127819 - 3.503232605
107 C4 Ryd(3d) 0.001484775 - 1.828615075
108 C4 Ryd(4d) 0.000098492 - 3.218077291
109 C5 Cor(1S) 1.998578920 - -10.116748386
110 C5 Val(2S) 0.950707186 - -0.243405245
111 C5 Ryd(4S) 0.001661001 - 1.047228305
112 C5 Ryd(3S) 0.000199154 - 0.928720571
113 C5 Ryd(5S) 0.000008004 - 22.373637616
114 C5 Val(2p) 0.976933685 - -0.185316318
115 C5 Ryd(4p) 0.007186225 - 0.897124605
116 C5 Ryd(3p) 0.000148591 - 0.857609564
117 C5 Ryd(5p) 0.000160611 - 3.302170789
118 C5 Val(2p) 1.078451480 - -0.097615319
119 C5 Ryd(4p) 0.006239745 - 0.716955112
120 C5 Ryd(3p) 0.000229250 - 0.575862086
121 C5 Ryd(5p) 0.000108850 - 3.506401451
122 C5 Val(2p) 1.072238901 - -0.162596442
123 C5 Ryd(4p) 0.001185733 - 0.523077305
124 C5 Ryd(3p) 0.000276150 - 0.452398080
125 C5 Ryd(5p) 0.000033374 - 2.649247833
126 C5 Ryd(3d) 0.001490904 - 1.694357088
127 C5 Ryd(4d) 0.000462817 - 3.722595992
128 C5 Ryd(3d) 0.001509431 - 0.938437566
129 C5 Ryd(4d) 0.000177498 - 3.312934089
130 C5 Ryd(3d) 0.000209195 - 1.092821791
131 C5 Ryd(4d) 0.000229552 - 3.327637336
132 C5 Ryd(3d) 0.002353501 - 1.773895629
133 C5 Ryd(4d) 0.000564739 - 3.687935102
134 C5 Ryd(3d) 0.003185731 - 1.451615011
135 C5 Ryd(4d) 0.000143075 - 3.510463080
136 C6 Cor(1S) 1.998934323 - -10.053946558
137 C6 Val(2S) 0.948227892 - -0.187691406
138 C6 Ryd(3S) 0.001652170 - 0.985881567
139 C6 Ryd(4S) 0.000182323 - 0.988827827
140 C6 Ryd(5S) 0.000011878 - 21.777567168
141 C6 Val(2p) 1.085445318 - -0.087330751
142 C6 Ryd(4p) 0.006092490 - 0.830997321
143 C6 Ryd(3p) 0.000321376 - 0.479815078
144 C6 Ryd(5p) 0.000209776 - 3.470351426
145 C6 Val(2p) 1.178471753 - -0.098572581
146 C6 Ryd(4p) 0.006115907 - 0.972818446
147 C6 Ryd(3p) 0.000219721 - 0.429700970
148 C6 Ryd(5p) 0.000042067 - 3.414997038
149 C6 Val(2p) 0.971213423 - -0.134842541
150 C6 Ryd(4p) 0.001061106 - 0.481820893
151 C6 Ryd(3p) 0.000354884 - 0.285820964
152 C6 Ryd(5p) 0.000016258 - 2.773025575
153 C6 Ryd(3d) 0.001103467 - 2.078235061
154 C6 Ryd(4d) 0.000541703 - 3.389916348
155 C6 Ryd(3d) 0.000242213 - 1.517863633
156 C6 Ryd(4d) 0.000110516 - 2.872093621
157 C6 Ryd(3d) 0.000461611 - 1.440585368
158 C6 Ryd(4d) 0.000065297 - 2.813067468
159 C6 Ryd(3d) 0.001217136 - 2.196503274
160 C6 Ryd(4d) 0.000333180 - 3.472394973
161 C6 Ryd(3d) 0.001429026 - 1.826644708
162 C6 Ryd(4d) 0.000083312 - 3.134344577
163 C7 Cor(1S) 1.999146611 - -10.054196259
164 C7 Val(2S) 0.949741652 - -0.188965027
165 C7 Ryd(4S) 0.001152259 - 1.386484630
166 C7 Ryd(3S) 0.000124997 - 0.869340692
167 C7 Ryd(5S) 0.000008585 - 20.943570234
168 C7 Val(2p) 1.096737339 - -0.073410494
169 C7 Ryd(4p) 0.005171433 - 0.950204306
170 C7 Ryd(3p) 0.000351204 - 0.390851924
171 C7 Ryd(5p) 0.000148431 - 3.405514072
172 C7 Val(2p) 1.132705917 - -0.075730524
173 C7 Ryd(4p) 0.005890982 - 1.008471844
174 C7 Ryd(3p) 0.000306389 - 0.384846663
175 C7 Ryd(5p) 0.000134171 - 3.414488507
176 C7 Val(2p) 0.987736409 - -0.131859617
177 C7 Ryd(4p) 0.000731806 - 0.516622346
178 C7 Ryd(3p) 0.000307819 - 0.324774932
179 C7 Ryd(5p) 0.000023078 - 2.697636967
180 C7 Ryd(3d) 0.000734724 - 2.245970395
181 C7 Ryd(4d) 0.000887802 - 3.615213833
182 C7 Ryd(3d) 0.000285465 - 1.335507473
183 C7 Ryd(4d) 0.000087307 - 3.041918792
184 C7 Ryd(3d) 0.000318914 - 1.309719056
185 C7 Ryd(4d) 0.000068231 - 3.025565454
186 C7 Ryd(3d) 0.000792887 - 2.036992832
187 C7 Ryd(4d) 0.000434688 - 3.552699587
188 C7 Ryd(3d) 0.001320906 - 1.777835018
189 C7 Ryd(4d) 0.000062719 - 3.302884537
190 C8 Cor(1S) 1.999061141 - -10.046472091
191 C8 Val(2S) 0.945071407 - -0.177408122
192 C8 Ryd(3S) 0.001472672 - 1.000766837
193 C8 Ryd(4S) 0.000119047 - 1.221106013
194 C8 Ryd(5S) 0.000016143 - 21.391720544
195 C8 Val(2p) 1.186940925 - -0.076494563
196 C8 Ryd(4p) 0.006845402 - 1.076051713
197 C8 Ryd(3p) 0.000259439 - 0.426573776
198 C8 Ryd(5p) 0.000049093 - 3.492377338
199 C8 Val(2p) 1.060948396 - -0.064860862
200 C8 Ryd(4p) 0.004549442 - 0.969515509
201 C8 Ryd(3p) 0.000474048 - 0.588738642
202 C8 Ryd(5p) 0.000221942 - 3.445126010
203 C8 Val(2p) 0.942224808 - -0.124698102
204 C8 Ryd(4p) 0.000781213 - 0.521649592
205 C8 Ryd(3p) 0.000399851 - 0.300251654
206 C8 Ryd(5p) 0.000019334 - 2.777268309
207 C8 Ryd(3d) 0.000903040 - 2.079975791
208 C8 Ryd(4d) 0.000470503 - 3.562368874
209 C8 Ryd(3d) 0.000466009 - 1.332373701
210 C8 Ryd(4d) 0.000037947 - 2.947011346
211 C8 Ryd(3d) 0.000176235 - 1.421734820
212 C8 Ryd(4d) 0.000149219 - 3.042272432
213 C8 Ryd(3d) 0.000690249 - 2.235143981
214 C8 Ryd(4d) 0.000677061 - 3.629086203
215 C8 Ryd(3d) 0.001372475 - 1.811155874
216 C8 Ryd(4d) 0.000072253 - 3.302750160
217 H9 Val(1S) 0.763551391 - 0.052457151
218 H9 Ryd(2S) 0.000979526 - 1.326189960
219 H9 Ryd(3S) 0.000168927 - 1.686048465
220 H9 Ryd(2p) 0.000404104 - 2.906399825
221 H9 Ryd(2p) 0.000102814 - 2.604241571
222 H9 Ryd(2p) 0.000188548 - 1.925503258
223 H10 Val(1S) 0.784660036 - 0.031186176
224 H10 Ryd(2S) 0.000571012 - 1.049666342
225 H10 Ryd(3S) 0.000160792 - 1.969576812
226 H10 Ryd(2p) 0.000200908 - 2.677259990
227 H10 Ryd(2p) 0.000260317 - 2.736722315
228 H10 Ryd(2p) 0.000199347 - 1.897336357
229 H11 Val(1S) 0.773978594 - 0.029943408
230 H11 Ryd(2S) 0.000722531 - 1.072619853
231 H11 Ryd(3S) 0.000176544 - 1.913273292
232 H11 Ryd(2p) 0.000092709 - 2.562915508
233 H11 Ryd(2p) 0.000355137 - 2.861334859
234 H11 Ryd(2p) 0.000215338 - 1.891205741
235 Br12 Cor(1S) 1.999999997 - -481.328017282
236 Br12 Cor(2S) 1.999999893 - -60.733385751
237 Br12 Cor(3S) 1.999770621 - -11.556470079
238 Br12 Val(4S) 1.866174364 - -1.058929765
239 Br12 Ryd(6S) 0.002398877 - 0.781326396
240 Br12 Ryd(5S) 0.000143686 - 0.389170044
241 Br12 Ryd(7S) 0.000001643 - 15.061039818
242 Br12 Ryd(8S) 0.000000092 - 102.660881487
243 Br12 Ryd(9S) 0.000000000 - 957.490560852
244 Br12 Cor(2p) 1.999999758 - -56.056977340
245 Br12 Cor(3p) 1.999858870 - -6.768209416
246 Br12 Val(4p) 1.160199665 - -0.254746024
247 Br12 Ryd(5p) 0.004230578 - 0.425930428
248 Br12 Ryd(6p) 0.000072504 - 0.428583416
249 Br12 Ryd(7p) 0.000024937 - 2.232995913
250 Br12 Ryd(8p) 0.000003119 - 12.135033596
251 Br12 Ryd(9p) 0.000000006 - 285.044377727
252 Br12 Cor(2p) 1.999999854 - -56.053336661
253 Br12 Cor(3p) 1.999983467 - -6.759239535
254 Br12 Val(4p) 1.950936192 - -0.306553069
255 Br12 Ryd(5p) 0.001634501 - 0.454524758
256 Br12 Ryd(6p) 0.000057956 - 0.481221803
257 Br12 Ryd(7p) 0.000009670 - 1.978311247
258 Br12 Ryd(8p) 0.000001512 - 12.068772446
259 Br12 Ryd(9p) 0.000000001 - 285.035251069
260 Br12 Cor(2p) 1.999999959 - -56.053309754
261 Br12 Cor(3p) 1.999991272 - -6.759233007
262 Br12 Val(4p) 1.937709263 - -0.306815871
263 Br12 Ryd(5p) 0.001310864 - 0.430720044
264 Br12 Ryd(6p) 0.000068300 - 0.435728815
265 Br12 Ryd(7p) 0.000007367 - 1.862935470
266 Br12 Ryd(8p) 0.000000882 - 12.033497243
267 Br12 Ryd(9p) 0.000000001 - 285.030276612
268 Br12 Cor(3d) 1.999899013 - -2.639421489
269 Br12 Ryd(4d) 0.000509936 - 1.206039425
270 Br12 Ryd(5d) 0.000042303 - 1.825639871
271 Br12 Ryd(6d) 0.000001971 - 6.329324041
272 Br12 Cor(3d) 1.999944726 - -2.639335981
273 Br12 Ryd(4d) 0.002120425 - 0.932624534
274 Br12 Ryd(5d) 0.000141595 - 1.570225839
275 Br12 Ryd(6d) 0.000001062 - 6.217870478
276 Br12 Cor(3d) 1.999987917 - -2.629821646
277 Br12 Ryd(4d) 0.000135572 - 0.809022861
278 Br12 Ryd(5d) 0.000044620 - 1.383377427
279 Br12 Ryd(6d) 0.000000825 - 6.178725191
280 Br12 Cor(3d) 1.999759508 - -2.639311106
281 Br12 Ryd(4d) 0.001101939 - 1.432557794
282 Br12 Ryd(5d) 0.000138476 - 1.907636043
283 Br12 Ryd(6d) 0.000003148 - 6.350261095
284 Br12 Cor(3d) 1.999890388 - -2.632914170
285 Br12 Ryd(4d) 0.000389319 - 1.060205412
286 Br12 Ryd(5d) 0.000101609 - 1.662757043
287 Br12 Ryd(6d) 0.000001246 - 6.248274275
288 H13 Val(1S) 0.773015019 - 0.027445515
289 H13 Ryd(2S) 0.000891693 - 1.199710904
290 H13 Ryd(3S) 0.000173316 - 1.755245195
291 H13 Ryd(2p) 0.000221391 - 2.719531810
292 H13 Ryd(2p) 0.000233745 - 2.792909984
293 H13 Ryd(2p) 0.000229614 - 1.899069365
294 O14 Cor(1S) 1.999756128 - -18.854883362
295 O14 Val(2S) 1.693188470 - -0.898653502
296 O14 Ryd(4S) 0.000650289 - 1.784078829
297 O14 Ryd(3S) 0.000115895 - 1.241619787
298 O14 Ryd(5S) 0.000000170 - 49.508736872
299 O14 Val(2p) 1.595866275 - -0.315180001
300 O14 Ryd(3p) 0.000819374 - 0.624772147
301 O14 Ryd(4p) 0.000101950 - 1.316983312
302 O14 Ryd(5p) 0.000066445 - 5.466139569
303 O14 Val(2p) 1.878746786 - -0.274038262
304 O14 Ryd(3p) 0.005006268 - 0.826426034
305 O14 Ryd(4p) 0.000063514 - 1.081625890
306 O14 Ryd(5p) 0.000007923 - 5.118982822
307 O14 Val(2p) 1.362364230 - -0.258342209
308 O14 Ryd(3p) 0.000870870 - 0.554349512
309 O14 Ryd(4p) 0.000035690 - 0.947800729
310 O14 Ryd(5p) 0.000010341 - 4.959159474
311 O14 Ryd(3d) 0.005485392 - 1.867305069
312 O14 Ryd(4d) 0.000081480 - 7.008679530
313 O14 Ryd(3d) 0.005291845 - 1.612640495
314 O14 Ryd(4d) 0.000020748 - 6.866445167
315 O14 Ryd(3d) 0.000208659 - 1.499473539
316 O14 Ryd(4d) 0.000004242 - 6.730489136
317 O14 Ryd(3d) 0.006120357 - 1.987792670
318 O14 Ryd(4d) 0.000031502 - 6.986136049
319 O14 Ryd(3d) 0.002031858 - 1.745367153
320 O14 Ryd(4d) 0.000009191 - 6.871752898
321 H15 Val(1S) 0.767633854 - 0.032913780
322 H15 Ryd(2S) 0.001339847 - 0.945695469
323 H15 Ryd(3S) 0.000093661 - 1.816656384
324 H15 Ryd(2p) 0.000157484 - 2.208244227
325 H15 Ryd(2p) 0.000207871 - 2.650606309
326 H15 Ryd(2p) 0.000115827 - 1.888796330
327 H16 Val(1S) 0.776730731 - 0.008759631
328 H16 Ryd(2S) 0.000841064 - 0.651187174
329 H16 Ryd(3S) 0.000093579 - 2.160027608
330 H16 Ryd(2p) 0.000147889 - 2.248833365
331 H16 Ryd(2p) 0.000131261 - 1.973871284
332 H16 Ryd(2p) 0.000184290 - 2.495269812
333 H17 Val(1S) 0.776730731 - 0.008759631
334 H17 Ryd(2S) 0.000841064 - 0.651187174
335 H17 Ryd(3S) 0.000093579 - 2.160027608
336 H17 Ryd(2p) 0.000147889 - 2.248833365
337 H17 Ryd(2p) 0.000131261 - 1.973871284
338 H17 Ryd(2p) 0.000184290 - 2.495269812

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.19%)p2.54(71.66%)d0.01(0.14%) 1.037503448 - -0.141485057
2 BD(1)C2(C1) 2s(34.55%)p1.89(65.42%)d0.00(0.03%) 1.004878087 - -0.143218330
3 BD(1)C1(H15) 1s(24.62%)p3.06(75.31%)d0.00(0.07%) 1.224720697 - -0.159307999
4 BD(1)H15(C1) 15s(99.98%)p0.00(0.02%) 0.767824871 - 0.034635221
5 BD(1)C1(H16) 1s(23.57%)p3.24(76.32%)d0.00(0.11%) 1.200968977 - -0.163853821
6 BD(1)H16(C1) 16s(99.98%)p0.00(0.02%) 0.776908072 - 0.010158406
7 BD(1)C1(H17) 1s(23.57%)p3.24(76.32%)d0.00(0.11%) 1.200968977 - -0.163853821
8 BD(1)H17(C1) 17s(99.98%)p0.00(0.02%) 0.776908072 - 0.010158406
9 BD(1)C2(C3) 2s(34.69%)p1.88(65.26%)d0.00(0.05%) 0.978254476 - -0.112110068
10 BD(1)C3(C2) 3s(30.52%)p2.27(69.42%)d0.00(0.06%) 1.067959587 - -0.142246811
11 BD(1)C2(O14) 2s(30.66%)p2.26(69.24%)d0.00(0.11%) 0.693754351 - 0.018226866
12 BD(1)O14(C2) 14s(42.79%)p1.33(56.75%)d0.01(0.46%) 1.312239488 - -0.510073331
13 BD(2)C2(O14) 2s(0.00%)p1.00(99.86%)d0.00(0.14%) 0.730948512 - -0.125665404
14 BD(2)O14(C2) 14s(0.00%)p1.00(99.61%)d0.00(0.39%) 1.367975690 - -0.260033055
15 BD(1)C3(C4) 3s(34.68%)p1.88(65.24%)d0.00(0.08%) 1.000900763 - -0.091760042
16 BD(1)C4(C3) 4s(35.52%)p1.81(64.35%)d0.00(0.13%) 0.990119135 - -0.084884526
17 BD(2)C3(C4) 3s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.028616259 - -0.130994580
18 BD(2)C4(C3) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.977895246 - -0.137818821
19 BD(1)C3(C8) 3s(34.69%)p1.88(65.22%)d0.00(0.08%) 1.021127164 - -0.096660549
20 BD(1)C8(C3) 8s(34.88%)p1.86(65.01%)d0.00(0.11%) 0.973807607 - -0.069853855
21 BD(1)C4(C5) 4s(35.73%)p1.80(64.15%)d0.00(0.12%) 1.004236421 - -0.099883252
22 BD(1)C5(C4) 5s(39.21%)p1.55(60.70%)d0.00(0.10%) 1.000871161 - -0.106370850
23 BD(1)C4(H13) 4s(28.62%)p2.49(71.32%)d0.00(0.05%) 1.218027692 - -0.166397286
24 BD(1)H13(C4) 13s(99.96%)p0.00(0.04%) 0.773325375 - 0.030207700
25 BD(1)C5(C6) 5s(39.19%)p1.55(60.72%)d0.00(0.09%) 1.009195929 - -0.112394354
26 BD(1)C6(C5) 6s(35.44%)p1.82(64.42%)d0.00(0.13%) 0.996793456 - -0.096345541
27 BD(2)C5(C6) 5s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.072611515 - -0.161731611
28 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.971936589 - -0.134204923
29 BD(1)C5(Br12) 5s(21.43%)p3.65(78.16%)d0.02(0.41%) 1.004267160 - -0.296177024
30 BD(1)Br12(C5) 12s(13.28%)p6.52(86.56%)d0.01(0.16%) 1.016410730 - -0.292861380
31 BD(1)C6(C7) 6s(35.61%)p1.80(64.26%)d0.00(0.14%) 1.005333718 - -0.093821280
32 BD(1)C7(C6) 7s(35.33%)p1.83(64.57%)d0.00(0.10%) 0.982521610 - -0.084006688
33 BD(1)C6(H11) 6s(28.82%)p2.47(71.13%)d0.00(0.05%) 1.217967157 - -0.164094304
34 BD(1)H11(C6) 11s(99.96%)p0.00(0.04%) 0.774301281 - 0.032354701
35 BD(1)C7(C8) 7s(36.11%)p1.77(63.78%)d0.00(0.11%) 0.996582543 - -0.082000390
36 BD(1)C8(C7) 8s(35.88%)p1.78(64.01%)d0.00(0.11%) 0.996981619 - -0.080316556
37 BD(2)C7(C8) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.988554517 - -0.132410068
38 BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.942922107 - -0.124710826
39 BD(1)C7(H10) 7s(28.44%)p2.51(71.52%)d0.00(0.05%) 1.207291681 - -0.153855236
40 BD(1)H10(C7) 10s(99.96%)p0.00(0.04%) 0.785013565 - 0.033270623
41 BD(1)C8(H9) 8s(29.12%)p2.43(70.84%)d0.00(0.04%) 1.228337534 - -0.151267284
42 BD(1)H9(C8) 9s(99.96%)p0.00(0.04%) 0.763907576 - 0.055215251
43 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999272709 - -10.044107966
44 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999287840 - -10.149570952
45 CR(1)C3 s(100.00%) 1.998917057 - -10.061060216
46 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998868489 - -10.053432143
47 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998584553 - -10.116787782
48 CR(1)C6 s(100.00%)p0.00(0.00%) 1.998936670 - -10.054523514
49 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999149236 - -10.054387883
50 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999063618 - -10.046691435
51 CR(1)Br12 s(100.00%) 1.999999997 - -481.328017772
52 CR(2)Br12 s(100.00%) 1.999999892 - -60.733385752
53 CR(3)Br12 s(100.00%)p0.00(0.00%) 1.999769029 - -11.557192529
54 CR(4)Br12 s(0.00%)p1.00(100.00%) 1.999999758 - -56.056977261
55 CR(5)Br12 s(0.00%)p1.00(100.00%) 1.999858673 - -6.768111069
56 CR(6)Br12 s(0.00%)p1.00(100.00%) 1.999999854 - -56.053336580
57 CR(7)Br12 s(0.00%)p1.00(100.00%) 1.999983412 - -6.759270015
58 CR(8)Br12 s(0.00%)p1.00(100.00%) 1.999999959 - -56.053309330
59 CR(9)Br12 s(0.00%)p1.00(100.00%) 1.999991259 - -6.759215831
60 CR(10)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999898795 - -2.639421875
61 CR(11)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999943412 - -2.639336462
62 CR(12)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999987879 - -2.629821662
63 CR(13)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999760611 - -2.639311555
64 CR(14)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999889700 - -2.632913989
65 CR(1)O14 s(100.00%)p0.00(0.00%) 1.999754395 - -18.856208284
66 LP(1)Br12 s(86.91%)p0.15(13.09%)d0.00(0.00%) 1.993406330 - -1.001854225
67 LP(2)Br12 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.975982753 - -0.308371443
68 LP(3)Br12 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.938372008 - -0.307039200
69 LP(1)O14 s(57.15%)p0.75(42.75%)d0.00(0.10%) 1.978930638 - -0.698970087
70 LP(2)O14 s(0.02%)p99.99(99.70%)d12.83(0.28%) 1.891420293 - -0.277182209
71 RY*(1)C1 s(8.04%)p10.94(87.98%)d0.49(3.97%) 0.002277947 - 0.864187161
72 RY*(2)C1 s(18.25%)p3.12(56.97%)d1.36(24.77%) 0.001030757 - 0.936187190
73 RY*(3)C1 s(20.61%)p1.17(24.05%)d2.68(55.34%) 0.000581849 - 0.988923740
74 RY*(4)C1 s(0.00%)p1.00(48.11%)d1.08(51.89%) 0.000292112 - 1.007776283
75 RY*(5)C1 s(6.83%)p6.22(42.43%)d7.43(50.75%) 0.000207312 - 1.796745693
76 RY*(6)C1 s(0.00%)p1.00(10.42%)d8.59(89.58%) 0.000173523 - 1.363932722
77 RY*(7)C1 s(9.73%)p5.47(53.17%)d3.81(37.10%) 0.000161081 - 1.122839205
78 RY*(8)C1 s(18.10%)p3.57(64.62%)d0.95(17.28%) 0.000063526 - 2.320746415
79 RY*(9)C1 s(0.00%)p1.00(48.78%)d1.05(51.22%) 0.000040167 - 0.663891975
80 RY*(10)C1 s(54.80%)p0.21(11.76%)d0.61(33.44%) 0.000025999 - 0.941365360
81 RY*(11)C1 s(1.49%)p54.54(81.44%)d11.43(17.07%) 0.000011251 - 0.429520995
82 RY*(12)C1 s(0.00%)p1.00(96.87%)d0.03(3.13%) 0.000000042 - 2.961174044
83 RY*(13)C1 s(54.77%)p0.65(35.73%)d0.17(9.50%) 0.000004357 - 1.182979865
84 RY*(14)C1 s(0.02%)p79.62(1.49%)d99.99(98.49%) 0.000002109 - 3.574830603
85 RY*(15)C1 s(98.93%)p0.01(0.97%)d0.00(0.10%) 0.000000193 - 22.773268283
86 RY*(16)C1 s(0.00%)p1.00(16.33%)d5.13(83.67%) 0.000000539 - 3.038937049
87 RY*(17)C1 s(0.00%)p1.00(74.34%)d0.35(25.66%) 0.000000391 - 0.489417215
88 RY*(18)C1 s(0.00%)p1.00(5.30%)d17.88(94.70%) 0.000000144 - 3.082752200
89 RY*(19)C1 s(5.97%)p14.83(88.58%)d0.91(5.44%) 0.000005985 - 2.830802723
90 RY*(20)C1 s(1.60%)p0.34(0.54%)d61.25(97.86%) 0.000002811 - 3.398756612
91 RY*(21)C1 s(0.41%)p99.99(44.78%)d99.99(54.82%) 0.000004695 - 1.038784699
92 RY*(22)C1 s(0.49%)p11.65(5.72%)d99.99(93.79%) 0.000002206 - 3.357729613
93 RY*(1)C2 s(12.18%)p7.20(87.69%)d0.01(0.13%) 0.016027745 - 1.010759331
94 RY*(2)C2 s(2.45%)p29.12(71.33%)d10.71(26.22%) 0.003892120 - 1.812415948
95 RY*(3)C2 s(12.42%)p3.54(43.95%)d3.51(43.63%) 0.001914293 - 2.024239514
96 RY*(4)C2 s(0.00%)p1.00(39.64%)d1.52(60.36%) 0.001414843 - 1.670029531
97 RY*(5)C2 s(28.73%)p1.22(35.20%)d1.26(36.07%) 0.000724810 - 1.655675331
98 RY*(6)C2 s(0.00%)p1.00(17.64%)d4.67(82.36%) 0.000592744 - 1.756551456
99 RY*(7)C2 s(28.12%)p1.10(30.92%)d1.46(40.97%) 0.000355271 - 2.498608232
100 RY*(8)C2 s(23.30%)p2.98(69.47%)d0.31(7.23%) 0.000281175 - 1.465435632
101 RY*(9)C2 s(16.53%)p1.57(25.96%)d3.48(57.51%) 0.000131572 - 3.779397180
102 RY*(10)C2 s(0.00%)p1.00(43.96%)d1.27(56.04%) 0.000043713 - 1.469941069
103 RY*(11)C2 s(19.42%)p2.61(50.74%)d1.54(29.84%) 0.000050347 - 1.742198888
104 RY*(12)C2 s(50.62%)p0.34(17.43%)d0.63(31.95%) 0.000047871 - 5.622835407
105 RY*(13)C2 s(15.25%)p0.55(8.33%)d5.01(76.42%) 0.000007022 - 2.946018875
106 RY*(14)C2 s(4.90%)p2.26(11.06%)d17.16(84.04%) 0.000007006 - 3.188239372
107 RY*(15)C2 s(62.15%)p0.00(0.29%)d0.60(37.56%) 0.000002296 - 12.746110694
108 RY*(16)C2 s(18.17%)p2.48(45.11%)d2.02(36.72%) 0.000011049 - 5.945297776
109 RY*(17)C2 s(0.00%)p1.00(97.37%)d0.03(2.63%) 0.000000797 - 0.470813294
110 RY*(18)C2 s(0.00%)p1.00(1.32%)d74.56(98.68%) 0.000000719 - 3.023764116
111 RY*(19)C2 s(0.46%)p99.99(99.03%)d1.10(0.51%) 0.000007337 - 1.919441579
112 RY*(20)C2 s(5.40%)p0.67(3.60%)d16.86(91.00%) 0.000005383 - 3.351565179
113 RY*(21)C2 s(0.00%)p1.00(99.88%)d0.00(0.12%) 0.000000367 - 2.652605302
114 RY*(22)C2 s(0.00%)p1.00(0.32%)d99.99(99.68%) 0.000000891 - 2.963666686
115 RY*(1)C3 s(1.65%)p55.00(90.98%)d4.45(7.36%) 0.006811853 - 1.331688129
116 RY*(2)C3 s(1.34%)p70.51(94.59%)d3.03(4.07%) 0.005364800 - 1.254947463
117 RY*(3)C3 s(56.29%)p0.17(9.47%)d0.61(34.24%) 0.001198697 - 1.509187550
118 RY*(4)C3 s(0.00%)p1.00(75.74%)d0.32(24.26%) 0.000758697 - 0.770475359
119 RY*(5)C3 s(24.89%)p0.51(12.61%)d2.51(62.50%) 0.000687953 - 2.080656770
120 RY*(6)C3 s(3.03%)p6.81(20.63%)d25.19(76.34%) 0.000610795 - 2.835252375
121 RY*(7)C3 s(0.00%)p1.00(6.79%)d13.74(93.21%) 0.000490386 - 2.461852209
122 RY*(8)C3 s(0.00%)p1.00(6.26%)d14.97(93.74%) 0.000259578 - 1.672624798
123 RY*(9)C3 s(7.45%)p6.88(51.21%)d5.55(41.35%) 0.000260515 - 2.011366223
124 RY*(10)C3 s(61.70%)p0.18(11.12%)d0.44(27.18%) 0.000117766 - 1.978621626
125 RY*(11)C3 s(4.09%)p3.07(12.55%)d20.38(83.36%) 0.000124151 - 2.237498406
126 RY*(12)C3 s(3.88%)p21.18(82.13%)d3.61(13.99%) 0.000060869 - 2.511732036
127 RY*(13)C3 s(1.36%)p66.58(90.40%)d6.07(8.25%) 0.000069871 - 2.406089869
128 RY*(14)C3 s(17.43%)p0.85(14.88%)d3.88(67.69%) 0.000066284 - 3.039968459
129 RY*(15)C3 s(0.00%)p1.00(15.48%)d5.46(84.52%) 0.000055517 - 1.760045173
130 RY*(16)C3 s(8.36%)p9.73(81.38%)d1.23(10.26%) 0.000027978 - 2.069717709
131 RY*(17)C3 s(8.52%)p2.75(23.46%)d7.98(68.02%) 0.000032505 - 3.250529667
132 RY*(18)C3 s(0.00%)p1.00(21.16%)d3.73(78.84%) 0.000012788 - 2.109747037
133 RY*(19)C3 s(0.00%)p1.00(76.52%)d0.31(23.48%) 0.000000952 - 1.135932006
134 RY*(20)C3 s(95.13%)p0.04(4.24%)d0.01(0.63%) 0.000003179 - 19.039784820
135 RY*(21)C3 s(0.00%)p1.00(98.08%)d0.02(1.92%) 0.000000260 - 2.680573097
136 RY*(22)C3 s(4.97%)p0.10(0.49%)d19.02(94.54%) 0.000001704 - 3.460870686
137 RY*(1)C4 s(1.20%)p77.01(92.04%)d5.66(6.77%) 0.006053289 - 1.104744953
138 RY*(2)C4 s(3.08%)p31.06(95.53%)d0.45(1.40%) 0.002875441 - 1.098729695
139 RY*(3)C4 s(0.00%)p1.00(85.98%)d0.16(14.02%) 0.001189530 - 0.550739281
140 RY*(4)C4 s(62.23%)p0.15(9.40%)d0.46(28.38%) 0.000992726 - 1.512024391
141 RY*(5)C4 s(19.38%)p0.39(7.51%)d3.77(73.11%) 0.000644517 - 1.546818294
142 RY*(6)C4 s(0.00%)p1.00(7.64%)d12.08(92.36%) 0.000449140 - 2.189920700
143 RY*(7)C4 s(10.20%)p5.71(58.24%)d3.09(31.56%) 0.000278500 - 3.094265832
144 RY*(8)C4 s(0.00%)p1.00(27.58%)d2.63(72.42%) 0.000226469 - 1.310769114
145 RY*(9)C4 s(14.30%)p2.81(40.21%)d3.18(45.50%) 0.000225228 - 1.409658020
146 RY*(10)C4 s(4.75%)p1.29(6.13%)d18.77(89.12%) 0.000127183 - 1.755141411
147 RY*(11)C4 s(15.44%)p4.24(65.41%)d1.24(19.15%) 0.000070427 - 1.686609727
148 RY*(12)C4 s(0.00%)p1.00(67.04%)d0.49(32.96%) 0.000044284 - 0.627690703
149 RY*(13)C4 s(11.36%)p2.80(31.80%)d5.00(56.84%) 0.000053000 - 2.969585110
150 RY*(14)C4 s(9.60%)p7.41(71.20%)d2.00(19.20%) 0.000026825 - 4.263683980
151 RY*(15)C4 s(9.17%)p7.81(71.57%)d2.10(19.27%) 0.000020865 - 2.912130145
152 RY*(16)C4 s(54.69%)p0.20(11.06%)d0.63(34.25%) 0.000021002 - 1.679717550
153 RY*(17)C4 s(0.00%)p1.00(98.85%)d0.01(1.15%) 0.000000038 - 2.813586417
154 RY*(18)C4 s(0.00%)p1.00(8.74%)d10.44(91.26%) 0.000001106 - 2.455569507
155 RY*(19)C4 s(79.02%)p0.17(13.39%)d0.10(7.58%) 0.000002989 - 17.622454580
156 RY*(20)C4 s(4.78%)p5.34(25.56%)d14.56(69.66%) 0.000006576 - 4.159089556
157 RY*(21)C4 s(0.00%)p1.00(4.20%)d22.82(95.80%) 0.000000546 - 2.378033233
158 RY*(22)C4 s(0.93%)p1.24(1.15%)d99.99(97.92%) 0.000002835 - 3.544820326
159 RY*(1)C5 s(0.81%)p99.99(92.01%)d8.90(7.18%) 0.007195038 - 0.980593905
160 RY*(2)C5 s(0.06%)p99.99(91.54%)d99.99(8.40%) 0.006209843 - 0.679060550
161 RY*(3)C5 s(0.00%)p1.00(43.83%)d1.28(56.17%) 0.002702200 - 0.755669702
162 RY*(4)C5 s(54.28%)p0.02(1.14%)d0.82(44.58%) 0.000711135 - 1.251518000
163 RY*(5)C5 s(0.52%)p43.71(22.63%)d99.99(76.85%) 0.000606768 - 1.799255911
164 RY*(6)C5 s(0.00%)p1.00(1.69%)d58.08(98.31%) 0.000467889 - 2.618206203
165 RY*(7)C5 s(7.53%)p1.64(12.33%)d10.64(80.14%) 0.000406735 - 2.143697615
166 RY*(8)C5 s(1.01%)p37.82(38.05%)d60.57(60.94%) 0.000330916 - 2.400568241
167 RY*(9)C5 s(35.53%)p0.04(1.49%)d1.77(62.98%) 0.000154550 - 1.503182888
168 RY*(10)C5 s(26.45%)p1.03(27.24%)d1.75(46.31%) 0.000123381 - 3.069088357
169 RY*(11)C5 s(49.59%)p0.74(36.80%)d0.27(13.62%) 0.000051126 - 1.475944271
170 RY*(12)C5 s(0.00%)p1.00(66.42%)d0.51(33.58%) 0.000058086 - 1.085403532
171 RY*(13)C5 s(3.15%)p27.19(85.72%)d3.53(11.13%) 0.000045036 - 3.958826880
172 RY*(14)C5 s(5.23%)p16.64(86.98%)d1.49(7.79%) 0.000016310 - 2.059535438
173 RY*(15)C5 s(10.42%)p4.49(46.76%)d4.11(42.82%) 0.000015602 - 2.154684693
174 RY*(16)C5 s(8.03%)p6.22(49.93%)d5.24(42.04%) 0.000020398 - 2.723785263
175 RY*(17)C5 s(0.00%)p1.00(2.38%)d41.01(97.62%) 0.000009142 - 1.802000955
176 RY*(18)C5 s(94.72%)p0.05(5.05%)d0.00(0.24%) 0.000003311 - 20.472617225
177 RY*(19)C5 s(0.00%)p1.00(83.46%)d0.20(16.54%) 0.000004666 - 0.824621330
178 RY*(20)C5 s(0.00%)p1.00(91.30%)d0.10(8.70%) 0.000001013 - 2.690271146
179 RY*(21)C5 s(0.00%)p1.00(10.94%)d8.14(89.06%) 0.000005322 - 2.519516302
180 RY*(22)C5 s(2.87%)p0.96(2.74%)d32.89(94.39%) 0.000004519 - 3.362857508
181 RY*(1)C6 s(0.43%)p99.99(92.36%)d16.98(7.22%) 0.006458047 - 1.132427255
182 RY*(2)C6 s(0.41%)p99.99(98.30%)d3.10(1.28%) 0.002819681 - 0.971668074
183 RY*(3)C6 s(61.27%)p0.08(4.95%)d0.55(33.78%) 0.001094781 - 1.398200077
184 RY*(4)C6 s(0.00%)p1.00(80.75%)d0.24(19.25%) 0.001081665 - 0.781084907
185 RY*(5)C6 s(15.38%)p1.07(16.46%)d4.43(68.15%) 0.000666933 - 1.550003416
186 RY*(6)C6 s(0.00%)p1.00(6.50%)d14.37(93.50%) 0.000352772 - 2.119543376
187 RY*(7)C6 s(36.16%)p0.98(35.47%)d0.78(28.37%) 0.000316452 - 1.897895351
188 RY*(8)C6 s(0.00%)p1.00(28.60%)d2.50(71.40%) 0.000152120 - 1.379118916
189 RY*(9)C6 s(1.63%)p47.38(77.26%)d12.95(21.11%) 0.000095625 - 2.452729902
190 RY*(10)C6 s(9.55%)p3.58(34.21%)d5.89(56.24%) 0.000063032 - 2.576118862
191 RY*(11)C6 s(13.34%)p1.66(22.20%)d4.83(64.45%) 0.000043755 - 2.399372170
192 RY*(12)C6 s(41.56%)p0.30(12.34%)d1.11(46.10%) 0.000014175 - 2.934695152
193 RY*(13)C6 s(7.30%)p7.85(57.36%)d4.84(35.34%) 0.000012679 - 2.076811042
194 RY*(14)C6 s(5.64%)p14.61(82.47%)d2.11(11.89%) 0.000001912 - 2.420568169
195 RY*(15)C6 s(0.00%)p1.00(56.14%)d0.78(43.86%) 0.000000459 - 0.822759401
196 RY*(16)C6 s(0.00%)p1.00(27.69%)d2.61(72.31%) 0.000001178 - 1.280363548
197 RY*(17)C6 s(0.00%)p1.00(98.04%)d0.02(1.96%) 0.000000138 - 2.805969878
198 RY*(18)C6 s(0.00%)p1.00(2.32%)d42.18(97.68%) 0.000000387 - 2.994799881
199 RY*(19)C6 s(13.46%)p3.90(52.46%)d2.53(34.09%) 0.000010017 - 2.099512903
200 RY*(20)C6 s(3.15%)p2.03(6.38%)d28.76(90.47%) 0.000004182 - 3.316742381
201 RY*(21)C6 s(88.24%)p0.09(7.63%)d0.05(4.13%) 0.000000934 - 18.642554790
202 RY*(22)C6 s(2.61%)p0.13(0.33%)d37.26(97.07%) 0.000001612 - 3.560939583
203 RY*(1)C7 s(0.20%)p99.99(87.52%)d61.78(12.28%) 0.006351233 - 1.227401791
204 RY*(2)C7 s(0.12%)p99.99(99.48%)d3.27(0.40%) 0.002175441 - 1.376437981
205 RY*(3)C7 s(18.81%)p1.69(31.79%)d2.63(49.40%) 0.000664394 - 1.739807533
206 RY*(4)C7 s(0.00%)p1.00(71.01%)d0.41(28.99%) 0.000586713 - 0.492272700
207 RY*(5)C7 s(37.39%)p0.50(18.74%)d1.17(43.87%) 0.000566830 - 1.997634352
208 RY*(6)C7 s(0.00%)p1.00(0.43%)d99.99(99.57%) 0.000371935 - 2.682354758
209 RY*(7)C7 s(54.22%)p0.20(10.82%)d0.64(34.97%) 0.000239469 - 2.086610712
210 RY*(8)C7 s(12.39%)p0.90(11.15%)d6.17(76.46%) 0.000120594 - 1.840920811
211 RY*(9)C7 s(26.49%)p0.72(18.96%)d2.06(54.55%) 0.000073134 - 1.801146887
212 RY*(10)C7 s(10.62%)p3.49(37.01%)d4.93(52.38%) 0.000039314 - 3.447735468
213 RY*(11)C7 s(1.23%)p74.41(91.52%)d5.89(7.25%) 0.000045711 - 2.378901125
214 RY*(12)C7 s(0.00%)p1.00(39.83%)d1.51(60.17%) 0.000033591 - 0.939449559
215 RY*(13)C7 s(0.73%)p96.22(69.83%)d40.56(29.44%) 0.000007498 - 1.344785150
216 RY*(14)C7 s(3.11%)p17.51(54.38%)d13.69(42.52%) 0.000007378 - 2.902699253
217 RY*(15)C7 s(95.20%)p0.02(1.73%)d0.03(3.07%) 0.000003043 - 19.858769754
218 RY*(16)C7 s(0.00%)p1.00(8.75%)d10.43(91.25%) 0.000006561 - 2.139642626
219 RY*(17)C7 s(0.00%)p1.00(79.42%)d0.26(20.58%) 0.000001473 - 0.593634679
220 RY*(18)C7 s(0.00%)p1.00(4.58%)d20.83(95.42%) 0.000003022 - 2.709249480
221 RY*(19)C7 s(4.01%)p11.55(46.30%)d12.40(49.70%) 0.000006553 - 1.377180278
222 RY*(20)C7 s(33.91%)p0.46(15.59%)d1.49(50.50%) 0.000006639 - 2.499961077
223 RY*(21)C7 s(0.00%)p1.00(96.01%)d0.04(3.99%) 0.000001217 - 2.695691669
224 RY*(22)C7 s(1.73%)p3.08(5.31%)d53.88(92.96%) 0.000001395 - 3.387324794
225 RY*(1)C8 s(0.62%)p99.99(93.16%)d10.08(6.22%) 0.006661999 - 1.322733430
226 RY*(2)C8 s(0.08%)p99.99(95.09%)d61.04(4.83%) 0.003021555 - 1.041979301
227 RY*(3)C8 s(0.00%)p1.00(77.67%)d0.29(22.33%) 0.000863202 - 0.559858355
228 RY*(4)C8 s(53.11%)p0.05(2.63%)d0.83(44.26%) 0.000788497 - 1.684703059
229 RY*(5)C8 s(13.57%)p3.31(44.89%)d3.06(41.55%) 0.000656444 - 2.102664591
230 RY*(6)C8 s(0.00%)p1.00(1.34%)d73.64(98.66%) 0.000341216 - 2.858282309
231 RY*(7)C8 s(16.31%)p1.06(17.34%)d4.07(66.35%) 0.000348079 - 1.699199235
232 RY*(8)C8 s(8.85%)p6.97(61.73%)d3.32(29.42%) 0.000211210 - 1.666869748
233 RY*(9)C8 s(43.13%)p0.57(24.43%)d0.75(32.44%) 0.000155035 - 1.727481400
234 RY*(10)C8 s(0.00%)p1.00(71.39%)d0.40(28.61%) 0.000120684 - 0.779645741
235 RY*(11)C8 s(19.95%)p3.25(64.78%)d0.77(15.27%) 0.000062963 - 2.208505803
236 RY*(12)C8 s(19.47%)p1.39(27.05%)d2.75(53.49%) 0.000056049 - 1.950932587
237 RY*(13)C8 s(15.99%)p1.15(18.46%)d4.10(65.55%) 0.000032257 - 4.056955740
238 RY*(14)C8 s(1.90%)p22.38(42.49%)d29.29(55.61%) 0.000011121 - 2.730550713
239 RY*(15)C8 s(0.00%)p1.00(36.77%)d1.72(63.23%) 0.000004267 - 0.930848388
240 RY*(16)C8 s(0.00%)p1.00(9.05%)d10.05(90.95%) 0.000000414 - 2.976844327
241 RY*(17)C8 s(10.57%)p7.31(77.27%)d1.15(12.16%) 0.000005531 - 4.171335921
242 RY*(18)C8 s(0.00%)p1.00(4.60%)d20.75(95.40%) 0.000002082 - 1.418759676
243 RY*(19)C8 s(0.00%)p1.00(99.23%)d0.01(0.77%) 0.000000644 - 2.818335784
244 RY*(20)C8 s(19.05%)p0.39(7.45%)d3.86(73.50%) 0.000008519 - 3.003222801
245 RY*(21)C8 s(77.31%)p0.26(19.97%)d0.04(2.72%) 0.000003344 - 17.341271162
246 RY*(22)C8 s(0.21%)p16.13(3.41%)d99.99(96.38%) 0.000001698 - 3.506945266
247 RY*(1)H9 s(97.20%)p0.03(2.80%) 0.001008985 - 1.378536249
248 RY*(2)H9 s(83.54%)p0.20(16.46%) 0.000196090 - 2.083059771
249 RY*(3)H9 s(0.00%)p1.00(100.00%) 0.000188548 - 1.925503258
250 RY*(4)H9 s(3.88%)p24.76(96.12%) 0.000062991 - 2.597712307
251 RY*(5)H9 s(15.43%)p5.48(84.57%) 0.000031119 - 2.460813395
252 RY*(1)H10 s(99.42%)p0.01(0.58%) 0.000574477 - 1.099520301
253 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000199347 - 1.897336357
254 RY*(3)H10 s(92.01%)p0.09(7.99%) 0.000172107 - 2.136075639
255 RY*(4)H10 s(5.53%)p17.09(94.47%) 0.000049100 - 2.600220830
256 RY*(5)H10 s(3.09%)p31.34(96.91%) 0.000043818 - 2.595324242
257 RY*(1)H11 s(98.73%)p0.01(1.27%) 0.000732211 - 1.140299725
258 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000215338 - 1.891205741
259 RY*(3)H11 s(88.63%)p0.13(11.37%) 0.000195588 - 2.159888326
260 RY*(4)H11 s(1.09%)p90.96(98.91%) 0.000061894 - 2.543507162
261 RY*(5)H11 s(11.59%)p7.63(88.41%) 0.000034541 - 2.564037005
262 RY*(1)Br12 s(0.00%)p1.00(28.39%)d2.52(71.61%) 0.003036451 - 0.595378386
263 RY*(2)Br12 s(0.03%)p99.99(77.85%)d99.99(22.12%) 0.001269484 - 0.653089760
264 RY*(3)Br12 s(16.09%)p4.30(69.21%)d0.91(14.70%) 0.000704305 - 0.570761822
265 RY*(4)Br12 s(66.38%)p0.16(10.42%)d0.35(23.19%) 0.000206926 - 0.770367493
266 RY*(5)Br12 s(0.00%)p1.00(0.31%)d99.99(99.69%) 0.000113141 - 0.408175667
267 RY*(6)Br12 s(0.89%)p75.32(67.05%)d36.01(32.06%) 0.000086504 - 0.573884916
268 RY*(7)Br12 s(15.42%)p1.54(23.81%)d3.94(60.77%) 0.000045156 - 0.952510909
269 RY*(8)Br12 s(1.42%)p69.23(98.40%)d0.13(0.18%) 0.000010176 - 2.751213710
270 RY*(9)Br12 s(1.14%)p37.60(42.97%)d48.91(55.89%) 0.000019722 - 1.072745554
271 RY*(10)Br12 s(13.37%)p1.22(16.35%)d5.25(70.27%) 0.000013090 - 1.744789491
272 RY*(11)Br12 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 957.516931316
273 RY*(12)Br12 s(99.33%)p0.01(0.66%)d0.00(0.01%) 0.000000022 - 102.138985712
274 RY*(13)Br12 s(0.07%)p99.99(94.37%)d85.42(5.56%) 0.000003559 - 2.140031201
275 RY*(14)Br12 s(0.05%)p99.99(99.66%)d5.23(0.28%) 0.000000263 - 11.943572124
276 RY*(15)Br12 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 285.020767475
277 RY*(16)Br12 s(0.00%)p1.00(69.91%)d0.43(30.09%) 0.000007031 - 0.630695562
278 RY*(17)Br12 s(0.00%)p1.00(99.92%)d0.00(0.08%) 0.000009655 - 0.423022573
279 RY*(18)Br12 s(0.00%)p1.00(99.88%)d0.00(0.12%) 0.000001619 - 1.865653378
280 RY*(19)Br12 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000095 - 12.040610157
281 RY*(20)Br12 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 285.030408168
282 RY*(21)Br12 s(98.45%)p0.00(0.24%)d0.01(1.31%) 0.000001211 - 14.847440506
283 RY*(22)Br12 s(0.31%)p24.24(7.42%)d99.99(92.27%) 0.000005254 - 1.864284568
284 RY*(23)Br12 s(0.18%)p1.18(0.21%)d99.99(99.61%) 0.000000576 - 6.249893987
285 RY*(24)Br12 s(44.31%)p1.18(52.20%)d0.08(3.49%) 0.000002297 - 0.480391198
286 RY*(25)Br12 s(0.00%)p1.00(1.52%)d64.96(98.48%) 0.000001738 - 1.719548400
287 RY*(26)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000288 - 6.217888900
288 RY*(27)Br12 s(0.63%)p99.99(96.02%)d5.28(3.35%) 0.000000837 - 11.876754913
289 RY*(28)Br12 s(0.00%)p1.00(0.09%)d99.99(99.91%) 0.000000035 - 1.803232234
290 RY*(29)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000080 - 6.150597314
291 RY*(30)Br12 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000004 - 285.043652866
292 RY*(31)Br12 s(2.06%)p0.48(1.00%)d47.17(96.95%) 0.000001582 - 1.858930701
293 RY*(32)Br12 s(0.47%)p1.37(0.64%)d99.99(98.89%) 0.000000931 - 5.960230413
294 RY*(33)Br12 s(35.31%)p1.05(37.15%)d0.78(27.54%) 0.000007590 - 0.733417984
295 RY*(34)Br12 s(3.80%)p1.16(4.42%)d24.14(91.78%) 0.000001354 - 1.803791601
296 RY*(35)Br12 s(0.11%)p2.92(0.31%)d99.99(99.58%) 0.000000239 - 6.105749538
297 RY*(1)H13 s(99.93%)p0.00(0.07%) 0.000894869 - 1.212045651
298 RY*(2)H13 s(0.00%)p1.00(100.00%) 0.000229614 - 1.899069365
299 RY*(3)H13 s(88.50%)p0.13(11.50%) 0.000190200 - 2.033800967
300 RY*(4)H13 s(0.59%)p99.99(99.41%) 0.000080613 - 2.552087285
301 RY*(5)H13 s(11.02%)p8.07(88.98%) 0.000044107 - 2.666701805
302 RY*(1)O14 s(2.00%)p48.34(96.72%)d0.64(1.28%) 0.004680838 - 0.893636597
303 RY*(2)O14 s(0.00%)p1.00(94.35%)d0.06(5.65%) 0.000729460 - 0.763506742
304 RY*(3)O14 s(59.90%)p0.54(32.17%)d0.13(7.93%) 0.000588149 - 1.332733131
305 RY*(4)O14 s(16.46%)p3.69(60.76%)d1.38(22.78%) 0.000216396 - 1.226703460
306 RY*(5)O14 s(13.40%)p1.88(25.23%)d4.58(61.37%) 0.000134172 - 2.125938156
307 RY*(6)O14 s(0.00%)p1.00(19.23%)d4.20(80.77%) 0.000096321 - 1.472715111
308 RY*(7)O14 s(11.08%)p2.42(26.85%)d5.60(62.06%) 0.000088870 - 2.196954838
309 RY*(8)O14 s(21.34%)p3.38(72.06%)d0.31(6.60%) 0.000032050 - 1.342959977
310 RY*(9)O14 s(5.74%)p5.01(28.76%)d11.41(65.50%) 0.000038403 - 2.369126272
311 RY*(10)O14 s(5.97%)p10.70(63.86%)d5.06(30.17%) 0.000013300 - 2.481027166
312 RY*(11)O14 s(0.00%)p1.00(82.14%)d0.22(17.86%) 0.000003882 - 1.091098584
313 RY*(12)O14 s(0.00%)p1.00(99.21%)d0.01(0.79%) 0.000000075 - 4.964431604
314 RY*(13)O14 s(99.94%)p0.00(0.02%)d0.00(0.04%) 0.000000024 - 49.504372979
315 RY*(14)O14 s(0.50%)p6.43(3.21%)d99.99(96.30%) 0.000000514 - 6.378686633
316 RY*(15)O14 s(0.00%)p1.00(2.02%)d48.55(97.98%) 0.000000569 - 1.574444600
317 RY*(16)O14 s(0.00%)p1.00(2.66%)d36.55(97.34%) 0.000000386 - 6.686118901
318 RY*(17)O14 s(0.09%)p99.99(98.78%)d12.57(1.13%) 0.000001410 - 5.103650768
319 RY*(18)O14 s(0.00%)p1.00(0.78%)d99.99(99.22%) 0.000000242 - 6.619733354
320 RY*(19)O14 s(63.26%)p0.31(19.90%)d0.27(16.84%) 0.000008135 - 1.400683946
321 RY*(20)O14 s(0.03%)p64.10(1.74%)d99.99(98.23%) 0.000000406 - 6.786022767
322 RY*(21)O14 s(0.01%)p99.99(69.25%)d99.99(30.74%) 0.000001583 - 3.651298428
323 RY*(22)O14 s(0.32%)p4.63(1.49%)d99.99(98.19%) 0.000000201 - 6.642282297
324 RY*(1)H15 s(97.89%)p0.02(2.11%) 0.001368016 - 0.984788017
325 RY*(2)H15 s(55.98%)p0.79(44.02%) 0.000122033 - 2.092036517
326 RY*(3)H15 s(0.00%)p1.00(100.00%) 0.000115827 - 1.888796330
327 RY*(4)H15 s(22.72%)p3.40(77.28%) 0.000089233 - 2.223794226
328 RY*(5)H15 s(23.43%)p3.27(76.57%) 0.000028565 - 2.318862187
329 RY*(1)H16 s(96.89%)p0.03(3.11%) 0.000866806 - 0.743507748
330 RY*(2)H16 s(41.59%)p1.40(58.41%) 0.000127959 - 2.029988393
331 RY*(3)H16 s(1.45%)p68.06(98.55%) 0.000126093 - 1.984746876
332 RY*(4)H16 s(54.21%)p0.84(45.79%) 0.000070193 - 2.188935971
333 RY*(5)H16 s(5.88%)p16.01(94.12%) 0.000029691 - 2.580611479
334 RY*(1)H17 s(96.89%)p0.03(3.11%) 0.000866806 - 0.743507749
335 RY*(2)H17 s(41.59%)p1.40(58.41%) 0.000127959 - 2.029988393
336 RY*(3)H17 s(1.45%)p68.06(98.55%) 0.000126093 - 1.984746876
337 RY*(4)H17 s(54.21%)p0.84(45.79%) 0.000070193 - 2.188935971
338 RY*(5)H17 s(5.88%)p16.01(94.12%) 0.000029691 - 2.580611478

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 779, 780 1.989340826 - -0.653893297
2 BD(1)C1-H15 781, 782 1.988527453 - -0.519676343
3 BD(1)C1-H16 783, 784 1.972084853 - -0.525448095
4 BD(1)C1-H17 785, 786 1.972084853 - -0.525448095
5 BD(1)C2-C3 787, 788 1.976640599 - -0.664801967
6 BD(1)C2-O14 789, 790 1.994843949 - -1.091071668
7 BD(2)C2-O14 791, 792 1.972078472 - -0.389079649
8 BD(1)C3-C4 793, 794 1.966186210 - -0.719282419
9 BD(2)C3-C4 795, 796 1.643708555 - -0.275824380
10 BD(1)C3-C8 797, 798 1.972901500 - -0.711036449
11 BD(1)C4-C5 799, 800 1.979032240 - -0.751749168
12 BD(1)C4-H13 801, 802 1.976256465 - -0.545268604
13 BD(1)C5-C6 803, 804 1.979676945 - -0.750684545
14 BD(2)C5-C6 805, 806 1.669817829 - -0.290189789
15 BD(1)C5-Br12 807, 808 1.984101311 - -0.657694103
16 BD(1)C6-C7 809, 810 1.969677570 - -0.720152691
17 BD(1)C6-H11 811, 812 1.977982431 - -0.542014660
18 BD(1)C7-C8 813, 814 1.979024329 - -0.722727974
19 BD(2)C7-C8 815, 816 1.644680045 - -0.271413265
20 BD(1)C7-H10 817, 818 1.978439845 - -0.535652189
21 BD(1)C8-H9 819, 820 1.977137589 - -0.526532523
22 CR(1)C1 821 1.999272709 - -10.044107966
23 CR(1)C2 822 1.999287840 - -10.149570952
24 CR(1)C3 823 1.998917057 - -10.061060216
25 CR(1)C4 824 1.998868489 - -10.053432143
26 CR(1)C5 825 1.998584553 - -10.116787782
27 CR(1)C6 826 1.998936670 - -10.054523514
28 CR(1)C7 827 1.999149236 - -10.054387883
29 CR(1)C8 828 1.999063618 - -10.046691435
30 CR(1)Br12 829 1.999999997 - -481.328017772
31 CR(2)Br12 830 1.999999892 - -60.733385752
32 CR(3)Br12 831 1.999769029 - -11.557192529
33 CR(4)Br12 832 1.999999758 - -56.056977261
34 CR(5)Br12 833 1.999858673 - -6.768111069
35 CR(6)Br12 834 1.999999854 - -56.053336580
36 CR(7)Br12 835 1.999983412 - -6.759270015
37 CR(8)Br12 836 1.999999959 - -56.053309330
38 CR(9)Br12 837 1.999991259 - -6.759215831
39 CR(10)Br12 838 1.999898795 - -2.639421875
40 CR(11)Br12 839 1.999943411 - -2.639336461
41 CR(12)Br12 840 1.999987879 - -2.629821662
42 CR(13)Br12 841 1.999760611 - -2.639311555
43 CR(14)Br12 842 1.999889700 - -2.632913989
44 CR(1)O14 843 1.999754394 - -18.856208274
45 LP(1)Br12 844 1.993406330 - -1.001854225
46 LP(2)Br12 845 1.975982753 - -0.308371443
47 LP(3)Br12 846 1.938372007 - -0.307039200
48 LP(1)O14 847 1.978930637 - -0.698970087
49 LP(2)O14 848 1.891420293 - -0.277182209
50 RY*(1)C1 849 0.002277947 - 0.864187161
51 RY*(2)C1 850 0.001030757 - 0.936187190
52 RY*(3)C1 851 0.000581849 - 0.988923740
53 RY*(4)C1 852 0.000292112 - 1.007776283
54 RY*(5)C1 853 0.000207312 - 1.796745693
55 RY*(6)C1 854 0.000173523 - 1.363932722
56 RY*(7)C1 855 0.000161081 - 1.122839205
57 RY*(8)C1 856 0.000063526 - 2.320746415
58 RY*(9)C1 857 0.000040167 - 0.663891975
59 RY*(10)C1 858 0.000025999 - 0.941365360
60 RY*(11)C1 859 0.000011251 - 0.429520995
61 RY*(12)C1 860 0.000000042 - 2.961174044
62 RY*(13)C1 861 0.000004357 - 1.182979865
63 RY*(14)C1 862 0.000002109 - 3.574830603
64 RY*(15)C1 863 0.000000193 - 22.773268283
65 RY*(16)C1 864 0.000000539 - 3.038937049
66 RY*(17)C1 865 0.000000391 - 0.489417215
67 RY*(18)C1 866 0.000000144 - 3.082752200
68 RY*(19)C1 867 0.000005985 - 2.830802723
69 RY*(20)C1 868 0.000002811 - 3.398756612
70 RY*(21)C1 869 0.000004695 - 1.038784699
71 RY*(22)C1 870 0.000002206 - 3.357729613
72 RY*(1)C2 871 0.016027745 - 1.010759331
73 RY*(2)C2 872 0.003892120 - 1.812415948
74 RY*(3)C2 873 0.001914293 - 2.024239514
75 RY*(4)C2 874 0.001414843 - 1.670029531
76 RY*(5)C2 875 0.000724810 - 1.655675331
77 RY*(6)C2 876 0.000592744 - 1.756551456
78 RY*(7)C2 877 0.000355271 - 2.498608232
79 RY*(8)C2 878 0.000281175 - 1.465435632
80 RY*(9)C2 879 0.000131572 - 3.779397180
81 RY*(10)C2 880 0.000043713 - 1.469941069
82 RY*(11)C2 881 0.000050347 - 1.742198888
83 RY*(12)C2 882 0.000047871 - 5.622835407
84 RY*(13)C2 883 0.000007022 - 2.946018875
85 RY*(14)C2 884 0.000007006 - 3.188239372
86 RY*(15)C2 885 0.000002296 - 12.746110694
87 RY*(16)C2 886 0.000011049 - 5.945297776
88 RY*(17)C2 887 0.000000797 - 0.470813294
89 RY*(18)C2 888 0.000000719 - 3.023764116
90 RY*(19)C2 889 0.000007337 - 1.919441579
91 RY*(20)C2 890 0.000005383 - 3.351565179
92 RY*(21)C2 891 0.000000367 - 2.652605302
93 RY*(22)C2 892 0.000000891 - 2.963666686
94 RY*(1)C3 893 0.006811853 - 1.331688129
95 RY*(2)C3 894 0.005364800 - 1.254947463
96 RY*(3)C3 895 0.001198697 - 1.509187550
97 RY*(4)C3 896 0.000758697 - 0.770475359
98 RY*(5)C3 897 0.000687953 - 2.080656770
99 RY*(6)C3 898 0.000610795 - 2.835252375
100 RY*(7)C3 899 0.000490386 - 2.461852209
101 RY*(8)C3 900 0.000259578 - 1.672624798
102 RY*(9)C3 901 0.000260515 - 2.011366223
103 RY*(10)C3 902 0.000117766 - 1.978621626
104 RY*(11)C3 903 0.000124151 - 2.237498406
105 RY*(12)C3 904 0.000060869 - 2.511732036
106 RY*(13)C3 905 0.000069871 - 2.406089869
107 RY*(14)C3 906 0.000066284 - 3.039968459
108 RY*(15)C3 907 0.000055517 - 1.760045173
109 RY*(16)C3 908 0.000027978 - 2.069717709
110 RY*(17)C3 909 0.000032505 - 3.250529667
111 RY*(18)C3 910 0.000012788 - 2.109747037
112 RY*(19)C3 911 0.000000952 - 1.135932006
113 RY*(20)C3 912 0.000003179 - 19.039784820
114 RY*(21)C3 913 0.000000260 - 2.680573097
115 RY*(22)C3 914 0.000001704 - 3.460870686
116 RY*(1)C4 915 0.006053289 - 1.104744953
117 RY*(2)C4 916 0.002875441 - 1.098729695
118 RY*(3)C4 917 0.001189530 - 0.550739281
119 RY*(4)C4 918 0.000992726 - 1.512024391
120 RY*(5)C4 919 0.000644517 - 1.546818294
121 RY*(6)C4 920 0.000449140 - 2.189920700
122 RY*(7)C4 921 0.000278500 - 3.094265832
123 RY*(8)C4 922 0.000226469 - 1.310769114
124 RY*(9)C4 923 0.000225228 - 1.409658020
125 RY*(10)C4 924 0.000127183 - 1.755141411
126 RY*(11)C4 925 0.000070427 - 1.686609727
127 RY*(12)C4 926 0.000044284 - 0.627690703
128 RY*(13)C4 927 0.000053000 - 2.969585110
129 RY*(14)C4 928 0.000026825 - 4.263683980
130 RY*(15)C4 929 0.000020865 - 2.912130145
131 RY*(16)C4 930 0.000021002 - 1.679717550
132 RY*(17)C4 931 0.000000038 - 2.813586417
133 RY*(18)C4 932 0.000001106 - 2.455569507
134 RY*(19)C4 933 0.000002989 - 17.622454580
135 RY*(20)C4 934 0.000006576 - 4.159089556
136 RY*(21)C4 935 0.000000546 - 2.378033233
137 RY*(22)C4 936 0.000002835 - 3.544820326
138 RY*(1)C5 937 0.007195038 - 0.980593905
139 RY*(2)C5 938 0.006209843 - 0.679060550
140 RY*(3)C5 939 0.002702200 - 0.755669702
141 RY*(4)C5 940 0.000711135 - 1.251518000
142 RY*(5)C5 941 0.000606768 - 1.799255911
143 RY*(6)C5 942 0.000467889 - 2.618206203
144 RY*(7)C5 943 0.000406735 - 2.143697615
145 RY*(8)C5 944 0.000330916 - 2.400568241
146 RY*(9)C5 945 0.000154550 - 1.503182888
147 RY*(10)C5 946 0.000123381 - 3.069088357
148 RY*(11)C5 947 0.000051126 - 1.475944271
149 RY*(12)C5 948 0.000058086 - 1.085403532
150 RY*(13)C5 949 0.000045036 - 3.958826880
151 RY*(14)C5 950 0.000016310 - 2.059535438
152 RY*(15)C5 951 0.000015602 - 2.154684693
153 RY*(16)C5 952 0.000020398 - 2.723785263
154 RY*(17)C5 953 0.000009142 - 1.802000955
155 RY*(18)C5 954 0.000003311 - 20.472617225
156 RY*(19)C5 955 0.000004666 - 0.824621330
157 RY*(20)C5 956 0.000001013 - 2.690271146
158 RY*(21)C5 957 0.000005322 - 2.519516302
159 RY*(22)C5 958 0.000004519 - 3.362857508
160 RY*(1)C6 959 0.006458047 - 1.132427255
161 RY*(2)C6 960 0.002819681 - 0.971668074
162 RY*(3)C6 961 0.001094781 - 1.398200077
163 RY*(4)C6 962 0.001081665 - 0.781084907
164 RY*(5)C6 963 0.000666933 - 1.550003416
165 RY*(6)C6 964 0.000352772 - 2.119543376
166 RY*(7)C6 965 0.000316452 - 1.897895351
167 RY*(8)C6 966 0.000152120 - 1.379118916
168 RY*(9)C6 967 0.000095625 - 2.452729902
169 RY*(10)C6 968 0.000063032 - 2.576118862
170 RY*(11)C6 969 0.000043755 - 2.399372170
171 RY*(12)C6 970 0.000014175 - 2.934695152
172 RY*(13)C6 971 0.000012679 - 2.076811042
173 RY*(14)C6 972 0.000001912 - 2.420568169
174 RY*(15)C6 973 0.000000459 - 0.822759401
175 RY*(16)C6 974 0.000001178 - 1.280363548
176 RY*(17)C6 975 0.000000138 - 2.805969878
177 RY*(18)C6 976 0.000000387 - 2.994799881
178 RY*(19)C6 977 0.000010017 - 2.099512903
179 RY*(20)C6 978 0.000004182 - 3.316742381
180 RY*(21)C6 979 0.000000934 - 18.642554790
181 RY*(22)C6 980 0.000001612 - 3.560939583
182 RY*(1)C7 981 0.006351233 - 1.227401791
183 RY*(2)C7 982 0.002175441 - 1.376437981
184 RY*(3)C7 983 0.000664394 - 1.739807533
185 RY*(4)C7 984 0.000586713 - 0.492272700
186 RY*(5)C7 985 0.000566830 - 1.997634352
187 RY*(6)C7 986 0.000371935 - 2.682354758
188 RY*(7)C7 987 0.000239469 - 2.086610712
189 RY*(8)C7 988 0.000120594 - 1.840920811
190 RY*(9)C7 989 0.000073134 - 1.801146887
191 RY*(10)C7 990 0.000039314 - 3.447735468
192 RY*(11)C7 991 0.000045711 - 2.378901125
193 RY*(12)C7 992 0.000033591 - 0.939449559
194 RY*(13)C7 993 0.000007498 - 1.344785150
195 RY*(14)C7 994 0.000007378 - 2.902699253
196 RY*(15)C7 995 0.000003043 - 19.858769754
197 RY*(16)C7 996 0.000006561 - 2.139642626
198 RY*(17)C7 997 0.000001473 - 0.593634679
199 RY*(18)C7 998 0.000003022 - 2.709249480
200 RY*(19)C7 999 0.000006553 - 1.377180278
201 RY*(20)C7 1000 0.000006639 - 2.499961077
202 RY*(21)C7 1001 0.000001217 - 2.695691669
203 RY*(22)C7 1002 0.000001395 - 3.387324794
204 RY*(1)C8 1003 0.006661999 - 1.322733430
205 RY*(2)C8 1004 0.003021555 - 1.041979301
206 RY*(3)C8 1005 0.000863202 - 0.559858355
207 RY*(4)C8 1006 0.000788497 - 1.684703059
208 RY*(5)C8 1007 0.000656444 - 2.102664591
209 RY*(6)C8 1008 0.000341216 - 2.858282309
210 RY*(7)C8 1009 0.000348079 - 1.699199235
211 RY*(8)C8 1010 0.000211210 - 1.666869748
212 RY*(9)C8 1011 0.000155035 - 1.727481400
213 RY*(10)C8 1012 0.000120684 - 0.779645741
214 RY*(11)C8 1013 0.000062963 - 2.208505803
215 RY*(12)C8 1014 0.000056049 - 1.950932587
216 RY*(13)C8 1015 0.000032257 - 4.056955740
217 RY*(14)C8 1016 0.000011121 - 2.730550713
218 RY*(15)C8 1017 0.000004267 - 0.930848388
219 RY*(16)C8 1018 0.000000414 - 2.976844327
220 RY*(17)C8 1019 0.000005531 - 4.171335921
221 RY*(18)C8 1020 0.000002082 - 1.418759676
222 RY*(19)C8 1021 0.000000644 - 2.818335784
223 RY*(20)C8 1022 0.000008519 - 3.003222801
224 RY*(21)C8 1023 0.000003344 - 17.341271162
225 RY*(22)C8 1024 0.000001698 - 3.506945266
226 RY*(1)H9 1025 0.001008985 - 1.378536249
227 RY*(2)H9 1026 0.000196090 - 2.083059771
228 RY*(3)H9 1027 0.000188548 - 1.925503258
229 RY*(4)H9 1028 0.000062991 - 2.597712307
230 RY*(5)H9 1029 0.000031119 - 2.460813395
231 RY*(1)H10 1030 0.000574477 - 1.099520301
232 RY*(2)H10 1031 0.000199347 - 1.897336357
233 RY*(3)H10 1032 0.000172107 - 2.136075639
234 RY*(4)H10 1033 0.000049100 - 2.600220830
235 RY*(5)H10 1034 0.000043818 - 2.595324242
236 RY*(1)H11 1035 0.000732211 - 1.140299725
237 RY*(2)H11 1036 0.000215338 - 1.891205741
238 RY*(3)H11 1037 0.000195588 - 2.159888326
239 RY*(4)H11 1038 0.000061894 - 2.543507162
240 RY*(5)H11 1039 0.000034541 - 2.564037005
241 RY*(1)Br12 1040 0.003036451 - 0.595378386
242 RY*(2)Br12 1041 0.001269484 - 0.653089760
243 RY*(3)Br12 1042 0.000704305 - 0.570761822
244 RY*(4)Br12 1043 0.000206926 - 0.770367493
245 RY*(5)Br12 1044 0.000113141 - 0.408175667
246 RY*(6)Br12 1045 0.000086504 - 0.573884916
247 RY*(7)Br12 1046 0.000045156 - 0.952510909
248 RY*(8)Br12 1047 0.000010176 - 2.751213710
249 RY*(9)Br12 1048 0.000019722 - 1.072745554
250 RY*(10)Br12 1049 0.000013090 - 1.744789491
251 RY*(11)Br12 1050 0.000000000 - 957.516931316
252 RY*(12)Br12 1051 0.000000022 - 102.138985712
253 RY*(13)Br12 1052 0.000003559 - 2.140031201
254 RY*(14)Br12 1053 0.000000263 - 11.943572124
255 RY*(15)Br12 1054 0.000000001 - 285.020767475
256 RY*(16)Br12 1055 0.000007031 - 0.630695562
257 RY*(17)Br12 1056 0.000009655 - 0.423022573
258 RY*(18)Br12 1057 0.000001619 - 1.865653378
259 RY*(19)Br12 1058 0.000000095 - 12.040610157
260 RY*(20)Br12 1059 0.000000001 - 285.030408168
261 RY*(21)Br12 1060 0.000001211 - 14.847440506
262 RY*(22)Br12 1061 0.000005254 - 1.864284568
263 RY*(23)Br12 1062 0.000000576 - 6.249893987
264 RY*(24)Br12 1063 0.000002297 - 0.480391198
265 RY*(25)Br12 1064 0.000001738 - 1.719548400
266 RY*(26)Br12 1065 0.000000288 - 6.217888900
267 RY*(27)Br12 1066 0.000000837 - 11.876754913
268 RY*(28)Br12 1067 0.000000035 - 1.803232234
269 RY*(29)Br12 1068 0.000000080 - 6.150597314
270 RY*(30)Br12 1069 0.000000004 - 285.043652866
271 RY*(31)Br12 1070 0.000001582 - 1.858930701
272 RY*(32)Br12 1071 0.000000931 - 5.960230413
273 RY*(33)Br12 1072 0.000007590 - 0.733417984
274 RY*(34)Br12 1073 0.000001354 - 1.803791601
275 RY*(35)Br12 1074 0.000000239 - 6.105749538
276 RY*(1)H13 1075 0.000894869 - 1.212045651
277 RY*(2)H13 1076 0.000229614 - 1.899069365
278 RY*(3)H13 1077 0.000190200 - 2.033800967
279 RY*(4)H13 1078 0.000080613 - 2.552087285
280 RY*(5)H13 1079 0.000044107 - 2.666701805
281 RY*(1)O14 1080 0.004680838 - 0.893636597
282 RY*(2)O14 1081 0.000729460 - 0.763506742
283 RY*(3)O14 1082 0.000588149 - 1.332733131
284 RY*(4)O14 1083 0.000216396 - 1.226703460
285 RY*(5)O14 1084 0.000134172 - 2.125938156
286 RY*(6)O14 1085 0.000096321 - 1.472715111
287 RY*(7)O14 1086 0.000088870 - 2.196954838
288 RY*(8)O14 1087 0.000032050 - 1.342959977
289 RY*(9)O14 1088 0.000038403 - 2.369126272
290 RY*(10)O14 1089 0.000013300 - 2.481027166
291 RY*(11)O14 1090 0.000003882 - 1.091098584
292 RY*(12)O14 1091 0.000000075 - 4.964431604
293 RY*(13)O14 1092 0.000000024 - 49.504372979
294 RY*(14)O14 1093 0.000000514 - 6.378686633
295 RY*(15)O14 1094 0.000000569 - 1.574444600
296 RY*(16)O14 1095 0.000000386 - 6.686118901
297 RY*(17)O14 1096 0.000001410 - 5.103650768
298 RY*(18)O14 1097 0.000000242 - 6.619733354
299 RY*(19)O14 1098 0.000008135 - 1.400683946
300 RY*(20)O14 1099 0.000000406 - 6.786022767
301 RY*(21)O14 1100 0.000001583 - 3.651298428
302 RY*(22)O14 1101 0.000000201 - 6.642282297
303 RY*(1)H15 1102 0.001368016 - 0.984788017
304 RY*(2)H15 1103 0.000122033 - 2.092036517
305 RY*(3)H15 1104 0.000115827 - 1.888796330
306 RY*(4)H15 1105 0.000089233 - 2.223794226
307 RY*(5)H15 1106 0.000028565 - 2.318862187
308 RY*(1)H16 1107 0.000866806 - 0.743507748
309 RY*(2)H16 1108 0.000127959 - 2.029988393
310 RY*(3)H16 1109 0.000126093 - 1.984746876
311 RY*(4)H16 1110 0.000070193 - 2.188935971
312 RY*(5)H16 1111 0.000029691 - 2.580611479
313 RY*(1)H17 1112 0.000866806 - 0.743507749
314 RY*(2)H17 1113 0.000127959 - 2.029988393
315 RY*(3)H17 1114 0.000126093 - 1.984746876
316 RY*(4)H17 1115 0.000070193 - 2.188935971
317 RY*(5)H17 1116 0.000029691 - 2.580611478
318 BD*(1)C1-C2 0.053040708 - 0.369189910
319 BD*(1)C1-H15 0.004018114 - 0.395003564
320 BD*(1)C1-H16 0.005792196 - 0.371752680
321 BD*(1)C1-H17 0.005792196 - 0.371752680
322 BD*(1)C2-C3 0.069573463 - 0.410445089
323 BD*(1)C2-O14 0.011149889 - 0.599225202
324 BD*(2)C2-O14 0.126845731 - 0.003381190
325 BD*(1)C3-C4 0.024833687 - 0.542637850
326 BD*(2)C3-C4 0.362802951 - 0.007010979
327 BD*(1)C3-C8 0.022033271 - 0.544522045
328 BD*(1)C4-C5 0.026075342 - 0.545495067
329 BD*(1)C4-H13 0.015096602 - 0.409079018
330 BD*(1)C5-C6 0.026312440 - 0.541944650
331 BD*(2)C5-C6 0.374730275 - -0.005746746
332 BD*(1)C5-Br12 0.036576580 - 0.068655699
333 BD*(1)C6-C7 0.018177757 - 0.542324722
334 BD*(1)C6-H11 0.014286007 - 0.410275057
335 BD*(1)C7-C8 0.014539832 - 0.560411028
336 BD*(2)C7-C8 0.286796579 - 0.014292372
337 BD*(1)C7-H10 0.013865400 - 0.415067576
338 BD*(1)C8-H9 0.015107520 - 0.430480490

Quote

THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST