WebMO Job Summary

199543: C8H7OBr 4'-bromoacetophenone enol 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 C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2958.5291195 Hartree
Dipole Moment 2.5539 Debye
Server class (200597)
CPU time 373 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.7496511 0.12507489765
b 0.3690265 0.01230939906
c 0.3375602 0.01125979627

Partial Charges

Atom Symbol Charge
1 C -0.371397  
2 C 0.329274  
3 C 0.705676  
4 C 0.068823  
5 C -0.531372  
6 C 0.685552  
7 C -0.464226  
8 C -0.804658  
9 H 0.092049  
10 H 0.113568  
11 Br -0.062087  
12 H 0.114484  
13 H 0.115815  
14 O -0.436256  
15 H 0.273586  
16 H 0.079688  
17 H 0.091481  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -482.82093
2 - 2 - -62.47514
3 - 2 - -56.29497
4 - 2 - -56.29109
5 - 2 - -56.29098
6 - 2 - -19.16652
7 - 2 - -10.25112
8 - 2 - -10.23856
9 - 2 - -10.2008
10 - 2 - -10.1939
11 - 2 - -10.19329
12 - 2 - -10.19252
13 - 2 - -10.1898
14 - 2 - -10.16674
15 - 2 - -8.6936
16 - 2 - -6.52463
17 - 2 - -6.5122
18 - 2 - -6.51189
19 - 2 - -2.63501
20 - 2 - -2.63137
21 - 2 - -2.6312
22 - 2 - -2.62126
23 - 2 - -2.62124
24 - 2 - -1.07677
25 - 2 - -0.88938
26 - 2 - -0.82459
27 - 2 - -0.77845
28 - 2 - -0.76971
29 - 2 - -0.72817
30 - 2 - -0.65154
31 - 2 - -0.62626
32 - 2 - -0.59434
33 - 2 - -0.53628
34 - 2 - -0.51247
35 - 2 - -0.47749
36 - 2 - -0.47012
37 - 2 - -0.46294
38 - 2 - -0.4445
39 - 2 - -0.42226
40 - 2 - -0.40692
41 - 2 - -0.39296
42 - 2 - -0.38882
43 - 2 - -0.36786
44 - 2 - -0.36453
45 - 2 - -0.32447
46 - 2 - -0.29607
47 - 2 - -0.27627
48 - 2 - -0.27084
49 - 2 - -0.23274
50 - 0 - -0.05401
51 - 0 - -0.03095
52 - 0 - -0.01965
53 - 0 - -0.00778
54 - 0 - 0.00595
55 - 0 - 0.01722
56 - 0 - 0.0252
57 - 0 - 0.03104
58 - 0 - 0.03535
59 - 0 - 0.04602
60 - 0 - 0.04738
61 - 0 - 0.05731
62 - 0 - 0.06306
63 - 0 - 0.06768
64 - 0 - 0.07671
65 - 0 - 0.08421
66 - 0 - 0.08596
67 - 0 - 0.09258
68 - 0 - 0.09837
69 - 0 - 0.10925
70 - 0 - 0.11655
71 - 0 - 0.11982
72 - 0 - 0.13351
73 - 0 - 0.13498
74 - 0 - 0.13815
75 - 0 - 0.14393
76 - 0 - 0.15162
77 - 0 - 0.15602
78 - 0 - 0.16078
79 - 0 - 0.16422
80 - 0 - 0.17242
81 - 0 - 0.17957
82 - 0 - 0.18054
83 - 0 - 0.18261
84 - 0 - 0.1872
85 - 0 - 0.2014
86 - 0 - 0.20516
87 - 0 - 0.21009
88 - 0 - 0.21313
89 - 0 - 0.21676
90 - 0 - 0.2226
91 - 0 - 0.22973
92 - 0 - 0.23627
93 - 0 - 0.24696
94 - 0 - 0.24991
95 - 0 - 0.2547
96 - 0 - 0.26338
97 - 0 - 0.27644
98 - 0 - 0.2817
99 - 0 - 0.28795
100 - 0 - 0.29168
101 - 0 - 0.29936
102 - 0 - 0.30269
103 - 0 - 0.31893
104 - 0 - 0.32442
105 - 0 - 0.33785
106 - 0 - 0.34375
107 - 0 - 0.35873
108 - 0 - 0.36738
109 - 0 - 0.37632
110 - 0 - 0.38709
111 - 0 - 0.39669
112 - 0 - 0.42039
113 - 0 - 0.42977
114 - 0 - 0.43888
115 - 0 - 0.46559
116 - 0 - 0.47842
117 - 0 - 0.48948
118 - 0 - 0.49726
119 - 0 - 0.50523
120 - 0 - 0.51605
121 - 0 - 0.5237
122 - 0 - 0.53157
123 - 0 - 0.54108
124 - 0 - 0.54942
125 - 0 - 0.55702
126 - 0 - 0.55809
127 - 0 - 0.56907
128 - 0 - 0.57462
129 - 0 - 0.58217
130 - 0 - 0.60494
131 - 0 - 0.61063
132 - 0 - 0.62145
133 - 0 - 0.62599
134 - 0 - 0.63489
135 - 0 - 0.64315
136 - 0 - 0.65031
137 - 0 - 0.65721
138 - 0 - 0.66715
139 - 0 - 0.68306
140 - 0 - 0.68702
141 - 0 - 0.69116
142 - 0 - 0.70814
143 - 0 - 0.71713
144 - 0 - 0.72466
145 - 0 - 0.75264
146 - 0 - 0.75644
147 - 0 - 0.75981
148 - 0 - 0.77365
149 - 0 - 0.77822
150 - 0 - 0.79038
151 - 0 - 0.79879
152 - 0 - 0.81379
153 - 0 - 0.82598
154 - 0 - 0.83893
155 - 0 - 0.85031
156 - 0 - 0.86154
157 - 0 - 0.86732
158 - 0 - 0.8844
159 - 0 - 0.8871
160 - 0 - 0.89124
161 - 0 - 0.9153
162 - 0 - 0.92516
163 - 0 - 0.96094
164 - 0 - 0.9818
165 - 0 - 1.01652
166 - 0 - 1.03825
167 - 0 - 1.06164
168 - 0 - 1.06823
169 - 0 - 1.07528
170 - 0 - 1.09482
171 - 0 - 1.1152
172 - 0 - 1.13632
173 - 0 - 1.14595
174 - 0 - 1.16178
175 - 0 - 1.17482
176 - 0 - 1.18428
177 - 0 - 1.20511
178 - 0 - 1.23544
179 - 0 - 1.25417
180 - 0 - 1.27525
181 - 0 - 1.28913
182 - 0 - 1.29682
183 - 0 - 1.30407
184 - 0 - 1.32489
185 - 0 - 1.33849
186 - 0 - 1.34567
187 - 0 - 1.35959
188 - 0 - 1.39868
189 - 0 - 1.41039
190 - 0 - 1.44621
191 - 0 - 1.4664
192 - 0 - 1.48884
193 - 0 - 1.51653
194 - 0 - 1.5328
195 - 0 - 1.55674
196 - 0 - 1.57631
197 - 0 - 1.60572
198 - 0 - 1.63887
199 - 0 - 1.68227
200 - 0 - 1.71577
201 - 0 - 1.72287
202 - 0 - 1.73136
203 - 0 - 1.75403
204 - 0 - 1.76735
205 - 0 - 1.77204
206 - 0 - 1.78126
207 - 0 - 1.82492
208 - 0 - 1.83309
209 - 0 - 1.85499
210 - 0 - 1.87775
211 - 0 - 1.91181
212 - 0 - 1.93759
213 - 0 - 1.9872
214 - 0 - 1.99162
215 - 0 - 2.00268
216 - 0 - 2.04136
217 - 0 - 2.09574
218 - 0 - 2.11662
219 - 0 - 2.14066
220 - 0 - 2.14825
221 - 0 - 2.17706
222 - 0 - 2.20153
223 - 0 - 2.26415
224 - 0 - 2.27772
225 - 0 - 2.30025
226 - 0 - 2.34909
227 - 0 - 2.36689
228 - 0 - 2.41322
229 - 0 - 2.48393
230 - 0 - 2.49242
231 - 0 - 2.52039
232 - 0 - 2.55985
233 - 0 - 2.62825
234 - 0 - 2.6401
235 - 0 - 2.6483
236 - 0 - 2.72835
237 - 0 - 2.73942
238 - 0 - 2.754
239 - 0 - 2.77352
240 - 0 - 2.7895
241 - 0 - 2.80004
242 - 0 - 2.81448
243 - 0 - 2.83692
244 - 0 - 2.85437
245 - 0 - 2.90217
246 - 0 - 2.92982
247 - 0 - 2.93997
248 - 0 - 2.95513
249 - 0 - 2.97309
250 - 0 - 2.99656
251 - 0 - 3.05392
252 - 0 - 3.07321
253 - 0 - 3.08885
254 - 0 - 3.10479
255 - 0 - 3.12445
256 - 0 - 3.17184
257 - 0 - 3.18373
258 - 0 - 3.20618
259 - 0 - 3.2161
260 - 0 - 3.27164
261 - 0 - 3.27586
262 - 0 - 3.28663
263 - 0 - 3.32253
264 - 0 - 3.32782
265 - 0 - 3.35458
266 - 0 - 3.36605
267 - 0 - 3.38427
268 - 0 - 3.41734
269 - 0 - 3.43649
270 - 0 - 3.44512
271 - 0 - 3.49622
272 - 0 - 3.5051
273 - 0 - 3.5332
274 - 0 - 3.53473
275 - 0 - 3.56046
276 - 0 - 3.56931
277 - 0 - 3.57483
278 - 0 - 3.59021
279 - 0 - 3.60039
280 - 0 - 3.60948
281 - 0 - 3.62793
282 - 0 - 3.64213
283 - 0 - 3.67347
284 - 0 - 3.68175
285 - 0 - 3.70785
286 - 0 - 3.75685
287 - 0 - 3.75999
288 - 0 - 3.79591
289 - 0 - 3.82089
290 - 0 - 3.83682
291 - 0 - 3.89759
292 - 0 - 3.90277
293 - 0 - 3.9214
294 - 0 - 3.95212
295 - 0 - 3.9891
296 - 0 - 4.01103
297 - 0 - 4.0753
298 - 0 - 4.11022
299 - 0 - 4.14302
300 - 0 - 4.2147
301 - 0 - 4.43045
302 - 0 - 4.52326
303 - 0 - 4.59038
304 - 0 - 4.70378
305 - 0 - 4.81159
306 - 0 - 5.00987
307 - 0 - 5.04775
308 - 0 - 5.27104
309 - 0 - 5.55927
310 - 0 - 5.92773
311 - 0 - 6.19446
312 - 0 - 6.24065
313 - 0 - 6.24593
314 - 0 - 6.40421
315 - 0 - 6.42639
316 - 0 - 6.84688
317 - 0 - 6.94759
318 - 0 - 6.98385
319 - 0 - 7.01302
320 - 0 - 7.27672
321 - 0 - 7.32211
322 - 0 - 7.56388
323 - 0 - 7.69349
324 - 0 - 7.86639
325 - 0 - 23.6291
326 - 0 - 23.86791
327 - 0 - 23.9985
328 - 0 - 24.03055
329 - 0 - 24.05173
330 - 0 - 24.10979
331 - 0 - 24.14719
332 - 0 - 24.21848
333 - 0 - 48.11488
334 - 0 - 49.97441
335 - 0 - 289.7717
336 - 0 - 289.90441
337 - 0 - 290.09716102
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 -0.48823  
2 C 0.32379  
3 C -0.09744  
4 C -0.16239  
5 C -0.22397  
6 C -0.09759  
7 C -0.22597  
8 C -0.15901  
9 H 0.21234  
10 H 0.22323  
11 Br 0.06824  
12 H 0.22325  
13 H 0.22812  
14 O -0.69708  
15 H 0.47784  
16 H 0.19061  
17 H 0.20425  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999077942 - -10.024069225
2 C1 Val(2S) 1.031980748 - -0.213263855
3 C1 Ryd(3S) 0.000810377 - 0.946749038
4 C1 Ryd(4S) 0.000063880 - 2.694209576
5 C1 Ryd(5S) 0.000007126 - 20.458915044
6 C1 Val(2p) 1.156534439 - -0.067904863
7 C1 Ryd(3p) 0.001782426 - 0.820625272
8 C1 Ryd(4p) 0.000213152 - 1.086509817
9 C1 Ryd(5p) 0.000102081 - 2.682760257
10 C1 Val(2p) 1.141595435 - -0.077913657
11 C1 Ryd(3p) 0.003823921 - 0.634129139
12 C1 Ryd(4p) 0.000249218 - 1.262359481
13 C1 Ryd(5p) 0.000108202 - 2.627060067
14 C1 Val(2p) 1.142716866 - -0.127600523
15 C1 Ryd(3p) 0.003071019 - 0.443257203
16 C1 Ryd(4p) 0.000145360 - 0.782112334
17 C1 Ryd(5p) 0.000028943 - 2.386414742
18 C1 Ryd(3d) 0.001739935 - 1.955268311
19 C1 Ryd(4d) 0.000085158 - 3.223578633
20 C1 Ryd(3d) 0.000612008 - 1.337692911
21 C1 Ryd(4d) 0.000072350 - 2.862240761
22 C1 Ryd(3d) 0.000766349 - 1.480825567
23 C1 Ryd(4d) 0.000066436 - 2.913738533
24 C1 Ryd(3d) 0.000720222 - 1.804405960
25 C1 Ryd(4d) 0.000364944 - 3.109324419
26 C1 Ryd(3d) 0.001456340 - 1.629527961
27 C1 Ryd(4d) 0.000038273 - 3.040798883
28 C2 Cor(1S) 1.998804693 - -10.117633732
29 C2 Val(2S) 0.842143528 - -0.158735883
30 C2 Ryd(3S) 0.001244323 - 1.007248230
31 C2 Ryd(4S) 0.000086667 - 3.864759218
32 C2 Ryd(5S) 0.000026397 - 18.944160711
33 C2 Val(2p) 1.012346747 - -0.067731347
34 C2 Ryd(4p) 0.003005786 - 1.229498945
35 C2 Ryd(3p) 0.000562810 - 0.589290473
36 C2 Ryd(5p) 0.000145419 - 2.914755544
37 C2 Val(2p) 0.836156955 - -0.066510497
38 C2 Ryd(4p) 0.009727949 - 1.139633437
39 C2 Ryd(3p) 0.000378929 - 0.462052944
40 C2 Ryd(5p) 0.000130413 - 3.150881424
41 C2 Val(2p) 0.963736891 - -0.123011237
42 C2 Ryd(4p) 0.001380466 - 0.673097769
43 C2 Ryd(3p) 0.000486714 - 0.354177317
44 C2 Ryd(5p) 0.000066732 - 2.690553604
45 C2 Ryd(3d) 0.000726548 - 3.032160778
46 C2 Ryd(4d) 0.000508971 - 3.067780282
47 C2 Ryd(4d) 0.000575500 - 2.515830245
48 C2 Ryd(3d) 0.000078609 - 2.086343075
49 C2 Ryd(4d) 0.000950410 - 2.565349167
50 C2 Ryd(3d) 0.000109444 - 2.134460906
51 C2 Ryd(3d) 0.000824756 - 2.763780874
52 C2 Ryd(4d) 0.000910558 - 2.828984831
53 C2 Ryd(4d) 0.000710209 - 2.711421545
54 C2 Ryd(3d) 0.000382428 - 2.386764943
55 C3 Cor(1S) 1.998922757 - -10.052048831
56 C3 Val(2S) 0.882661885 - -0.145952185
57 C3 Ryd(3S) 0.000851668 - 1.063178379
58 C3 Ryd(4S) 0.000104018 - 2.415555862
59 C3 Ryd(5S) 0.000009013 - 20.029281458
60 C3 Val(2p) 1.069381217 - -0.077979547
61 C3 Ryd(4p) 0.006351843 - 1.237107909
62 C3 Ryd(3p) 0.000161991 - 0.712696465
63 C3 Ryd(5p) 0.000108481 - 3.568692336
64 C3 Val(2p) 1.101684910 - -0.079937595
65 C3 Ryd(4p) 0.006170304 - 1.212164939
66 C3 Ryd(3p) 0.000308608 - 0.564530542
67 C3 Ryd(5p) 0.000167930 - 3.599851423
68 C3 Val(2p) 1.023472955 - -0.118653432
69 C3 Ryd(4p) 0.001017310 - 0.595218670
70 C3 Ryd(3p) 0.000208610 - 0.460286226
71 C3 Ryd(5p) 0.000047106 - 2.783064207
72 C3 Ryd(3d) 0.000769987 - 2.158290444
73 C3 Ryd(4d) 0.000718997 - 3.806851607
74 C3 Ryd(3d) 0.000428403 - 1.175895168
75 C3 Ryd(4d) 0.000121418 - 3.411670687
76 C3 Ryd(3d) 0.000254502 - 1.238974809
77 C3 Ryd(4d) 0.000273106 - 3.395407201
78 C3 Ryd(3d) 0.001007665 - 2.184095409
79 C3 Ryd(4d) 0.000752102 - 3.646457510
80 C3 Ryd(3d) 0.001411795 - 1.802557431
81 C3 Ryd(4d) 0.000071535 - 3.554925727
82 C4 Cor(1S) 1.999060992 - -10.040941686
83 C4 Val(2S) 0.939101011 - -0.169945654
84 C4 Ryd(4S) 0.001325868 - 1.022918340
85 C4 Ryd(3S) 0.000099240 - 0.975630512
86 C4 Ryd(5S) 0.000015190 - 21.360198343
87 C4 Val(2p) 1.083497060 - -0.061833829
88 C4 Ryd(4p) 0.004561003 - 1.071706566
89 C4 Ryd(3p) 0.000495364 - 0.554223292
90 C4 Ryd(5p) 0.000174841 - 3.497727245
91 C4 Val(2p) 1.146980440 - -0.065712971
92 C4 Ryd(4p) 0.005794821 - 0.985153204
93 C4 Ryd(3p) 0.000326858 - 0.457667279
94 C4 Ryd(5p) 0.000114195 - 3.503319763
95 C4 Val(2p) 0.974098997 - -0.118912884
96 C4 Ryd(4p) 0.001170229 - 0.553211012
97 C4 Ryd(3p) 0.000512518 - 0.307497034
98 C4 Ryd(5p) 0.000027709 - 2.807085756
99 C4 Ryd(3d) 0.000841529 - 2.108239939
100 C4 Ryd(4d) 0.000776151 - 3.703812568
101 C4 Ryd(3d) 0.000290459 - 1.300481773
102 C4 Ryd(4d) 0.000145952 - 3.178857029
103 C4 Ryd(3d) 0.000392325 - 1.259463912
104 C4 Ryd(4d) 0.000059945 - 3.138730025
105 C4 Ryd(3d) 0.000627754 - 2.091880141
106 C4 Ryd(4d) 0.000432361 - 3.681512958
107 C4 Ryd(3d) 0.001399795 - 1.723875178
108 C4 Ryd(4d) 0.000067613 - 3.410330193
109 C5 Cor(1S) 1.998934137 - -10.039205276
110 C5 Val(2S) 0.942621782 - -0.171540314
111 C5 Ryd(3S) 0.001652273 - 1.154919376
112 C5 Ryd(4S) 0.000205667 - 1.477741016
113 C5 Ryd(5S) 0.000007732 - 20.963794372
114 C5 Val(2p) 1.098663699 - -0.073898047
115 C5 Ryd(4p) 0.006455702 - 0.899073829
116 C5 Ryd(3p) 0.000275250 - 0.590272348
117 C5 Ryd(5p) 0.000194535 - 3.442223402
118 C5 Val(2p) 1.164081918 - -0.089004584
119 C5 Ryd(4p) 0.005482374 - 0.973790378
120 C5 Ryd(3p) 0.000234130 - 0.455986671
121 C5 Ryd(5p) 0.000061381 - 3.372023967
122 C5 Val(2p) 0.997977774 - -0.122681865
123 C5 Ryd(4p) 0.001205483 - 0.497040394
124 C5 Ryd(3p) 0.000404435 - 0.319378357
125 C5 Ryd(5p) 0.000015675 - 2.789713507
126 C5 Ryd(3d) 0.000843841 - 2.129491343
127 C5 Ryd(4d) 0.000704597 - 3.446924302
128 C5 Ryd(3d) 0.000281216 - 1.530327241
129 C5 Ryd(4d) 0.000119411 - 2.891000635
130 C5 Ryd(3d) 0.000454711 - 1.482526732
131 C5 Ryd(4d) 0.000076577 - 2.859114260
132 C5 Ryd(3d) 0.001356876 - 2.204918059
133 C5 Ryd(4d) 0.000163925 - 3.484869791
134 C5 Ryd(3d) 0.001399980 - 1.841577637
135 C5 Ryd(4d) 0.000091112 - 3.148279205
136 C6 Cor(1S) 1.998569067 - -10.106148776
137 C6 Val(2S) 0.952382557 - -0.233807453
138 C6 Ryd(4S) 0.001593042 - 1.045049087
139 C6 Ryd(3S) 0.000237617 - 0.547710342
140 C6 Ryd(5S) 0.000009850 - 22.767065675
141 C6 Val(2p) 0.968761359 - -0.176295799
142 C6 Ryd(3p) 0.007060882 - 0.911022738
143 C6 Ryd(4p) 0.000165054 - 0.968738989
144 C6 Ryd(5p) 0.000160897 - 3.269301542
145 C6 Val(2p) 1.082866322 - -0.085496614
146 C6 Ryd(4p) 0.006257228 - 0.709394747
147 C6 Ryd(3p) 0.000286292 - 0.569726798
148 C6 Ryd(5p) 0.000104808 - 3.528636362
149 C6 Val(2p) 1.067253018 - -0.150559813
150 C6 Ryd(4p) 0.001195526 - 0.540423508
151 C6 Ryd(3p) 0.000264279 - 0.463336998
152 C6 Ryd(5p) 0.000037611 - 2.645794750
153 C6 Ryd(3d) 0.001298270 - 1.660451697
154 C6 Ryd(4d) 0.000459118 - 3.720378260
155 C6 Ryd(3d) 0.001527510 - 0.959229399
156 C6 Ryd(4d) 0.000183149 - 3.322701784
157 C6 Ryd(3d) 0.000257228 - 1.149002287
158 C6 Ryd(4d) 0.000234894 - 3.341265046
159 C6 Ryd(3d) 0.002628173 - 1.746292496
160 C6 Ryd(4d) 0.000558517 - 3.678054641
161 C6 Ryd(3d) 0.003091003 - 1.437764605
162 C6 Ryd(4d) 0.000146163 - 3.506950199
163 C7 Cor(1S) 1.998939634 - -10.040413254
164 C7 Val(2S) 0.942079549 - -0.172672035
165 C7 Ryd(3S) 0.001651802 - 1.156316947
166 C7 Ryd(4S) 0.000178416 - 1.418632970
167 C7 Ryd(5S) 0.000007206 - 21.025815061
168 C7 Val(2p) 1.100398102 - -0.075295894
169 C7 Ryd(4p) 0.006510258 - 0.901961754
170 C7 Ryd(3p) 0.000254066 - 0.598088029
171 C7 Ryd(5p) 0.000187529 - 3.426694606
172 C7 Val(2p) 1.161343698 - -0.090474560
173 C7 Ryd(4p) 0.005501894 - 0.966556220
174 C7 Ryd(3p) 0.000238533 - 0.473569027
175 C7 Ryd(5p) 0.000063429 - 3.351237455
176 C7 Val(2p) 1.001410784 - -0.123900511
177 C7 Ryd(4p) 0.001279883 - 0.498738807
178 C7 Ryd(3p) 0.000410463 - 0.324688075
179 C7 Ryd(5p) 0.000015082 - 2.781961391
180 C7 Ryd(3d) 0.000814556 - 2.119625520
181 C7 Ryd(4d) 0.000710526 - 3.445336432
182 C7 Ryd(3d) 0.000332242 - 1.526119038
183 C7 Ryd(4d) 0.000121407 - 2.890574052
184 C7 Ryd(3d) 0.000446099 - 1.484341447
185 C7 Ryd(4d) 0.000077436 - 2.864918734
186 C7 Ryd(3d) 0.001354622 - 2.204323904
187 C7 Ryd(4d) 0.000142532 - 3.474829237
188 C7 Ryd(3d) 0.001403404 - 1.837699971
189 C7 Ryd(4d) 0.000092786 - 3.146321069
190 C8 Cor(1S) 1.999066480 - -10.044505215
191 C8 Val(2S) 0.935919149 - -0.172320884
192 C8 Ryd(4S) 0.001262570 - 1.071254399
193 C8 Ryd(3S) 0.000089198 - 0.921086874
194 C8 Ryd(5S) 0.000021755 - 21.366020102
195 C8 Val(2p) 1.082156720 - -0.065698237
196 C8 Ryd(4p) 0.003651657 - 1.058397513
197 C8 Ryd(3p) 0.000395314 - 0.563148423
198 C8 Ryd(5p) 0.000186922 - 3.459705916
199 C8 Val(2p) 1.139700935 - -0.067310348
200 C8 Ryd(4p) 0.005716446 - 1.013361302
201 C8 Ryd(3p) 0.000273886 - 0.478653962
202 C8 Ryd(5p) 0.000109097 - 3.447999833
203 C8 Val(2p) 0.984152753 - -0.122394820
204 C8 Ryd(4p) 0.000723903 - 0.556317422
205 C8 Ryd(3p) 0.000489842 - 0.321256918
206 C8 Ryd(5p) 0.000016515 - 2.797936829
207 C8 Ryd(3d) 0.000854226 - 2.092228743
208 C8 Ryd(4d) 0.000773573 - 3.683360204
209 C8 Ryd(3d) 0.000321994 - 1.311120069
210 C8 Ryd(4d) 0.000153580 - 3.168184847
211 C8 Ryd(3d) 0.000389454 - 1.273182652
212 C8 Ryd(4d) 0.000066911 - 3.135851107
213 C8 Ryd(3d) 0.000633606 - 2.131826550
214 C8 Ryd(4d) 0.000495656 - 3.668463056
215 C8 Ryd(3d) 0.001332549 - 1.727156995
216 C8 Ryd(4d) 0.000051383 - 3.390760436
217 H9 Val(1S) 0.786066101 - 0.036265820
218 H9 Ryd(2S) 0.000752816 - 1.206226255
219 H9 Ryd(3S) 0.000140512 - 1.853372813
220 H9 Ryd(2p) 0.000135913 - 2.667370103
221 H9 Ryd(2p) 0.000353876 - 2.811285051
222 H9 Ryd(2p) 0.000206130 - 1.961630610
223 H10 Val(1S) 0.775166753 - 0.038626627
224 H10 Ryd(2S) 0.000771498 - 1.106129685
225 H10 Ryd(3S) 0.000172160 - 1.907841813
226 H10 Ryd(2p) 0.000129315 - 2.636629750
227 H10 Ryd(2p) 0.000306578 - 2.807453349
228 H10 Ryd(2p) 0.000224958 - 1.917759992
229 Br11 Cor(1S) 1.999999997 - -481.311896948
230 Br11 Cor(2S) 1.999999893 - -60.728966910
231 Br11 Cor(3S) 1.999767570 - -11.551032261
232 Br11 Val(4S) 1.864570463 - -1.050446218
233 Br11 Ryd(6S) 0.002671400 - 0.778547724
234 Br11 Ryd(5S) 0.000179390 - 0.310982431
235 Br11 Ryd(7S) 0.000002254 - 15.088181224
236 Br11 Ryd(8S) 0.000000090 - 103.623445328
237 Br11 Ryd(9S) 0.000000000 - 956.571526268
238 Br11 Cor(2p) 1.999999760 - -56.049243185
239 Br11 Cor(3p) 1.999854225 - -6.759358495
240 Br11 Val(4p) 1.142568737 - -0.245460048
241 Br11 Ryd(5p) 0.004315305 - 0.424627469
242 Br11 Ryd(6p) 0.000071849 - 0.430172532
243 Br11 Ryd(7p) 0.000025209 - 2.103085966
244 Br11 Ryd(8p) 0.000003397 - 12.290834451
245 Br11 Ryd(9p) 0.000000006 - 285.068182048
246 Br11 Cor(2p) 1.999999859 - -56.045413372
247 Br11 Cor(3p) 1.999986961 - -6.749941917
248 Br11 Val(4p) 1.975102155 - -0.299771684
249 Br11 Ryd(5p) 0.001654359 - 0.450114495
250 Br11 Ryd(6p) 0.000086955 - 0.477333862
251 Br11 Ryd(7p) 0.000007754 - 1.876781247
252 Br11 Ryd(8p) 0.000001304 - 12.162446710
253 Br11 Ryd(9p) 0.000000001 - 285.054103102
254 Br11 Cor(2p) 1.999999958 - -56.045519444
255 Br11 Cor(3p) 1.999990112 - -6.750283627
256 Br11 Val(4p) 1.935140692 - -0.298599360
257 Br11 Ryd(5p) 0.001393310 - 0.431007218
258 Br11 Ryd(6p) 0.000059089 - 0.435466236
259 Br11 Ryd(7p) 0.000008430 - 1.796525873
260 Br11 Ryd(8p) 0.000000693 - 12.119845976
261 Br11 Ryd(9p) 0.000000001 - 285.048768354
262 Br11 Cor(3d) 1.999920536 - -2.630985654
263 Br11 Ryd(4d) 0.000447787 - 1.176642562
264 Br11 Ryd(5d) 0.000030842 - 1.809705567
265 Br11 Ryd(6d) 0.000001885 - 6.327906375
266 Br11 Cor(3d) 1.999942361 - -2.631235622
267 Br11 Ryd(4d) 0.002236470 - 0.939782182
268 Br11 Ryd(5d) 0.000146988 - 1.597205635
269 Br11 Ryd(6d) 0.000001197 - 6.228098527
270 Br11 Cor(3d) 1.999988714 - -2.621223678
271 Br11 Ryd(4d) 0.000078464 - 0.805323504
272 Br11 Ryd(5d) 0.000043352 - 1.401632891
273 Br11 Ryd(6d) 0.000000789 - 6.186576468
274 Br11 Cor(3d) 1.999738292 - -2.630846613
275 Br11 Ryd(4d) 0.001180501 - 1.456934144
276 Br11 Ryd(5d) 0.000157949 - 1.927856856
277 Br11 Ryd(6d) 0.000003578 - 6.359943435
278 Br11 Cor(3d) 1.999894648 - -2.624601608
279 Br11 Ryd(4d) 0.000381456 - 1.063027014
280 Br11 Ryd(5d) 0.000101826 - 1.674802506
281 Br11 Ryd(6d) 0.000001221 - 6.253774936
282 H12 Val(1S) 0.775142454 - 0.040259022
283 H12 Ryd(2S) 0.000774449 - 1.097765832
284 H12 Ryd(3S) 0.000176103 - 1.910880962
285 H12 Ryd(2p) 0.000125567 - 2.627777020
286 H12 Ryd(2p) 0.000310378 - 2.821602456
287 H12 Ryd(2p) 0.000223648 - 1.915800497
288 H13 Val(1S) 0.770280667 - 0.053106126
289 H13 Ryd(2S) 0.000747286 - 1.293067184
290 H13 Ryd(3S) 0.000170778 - 1.756864789
291 H13 Ryd(2p) 0.000168055 - 2.693182076
292 H13 Ryd(2p) 0.000329904 - 2.822250256
293 H13 Ryd(2p) 0.000187824 - 1.957630929
294 O14 Cor(1S) 1.999753535 - -18.951953900
295 O14 Val(2S) 1.659335198 - -0.926243208
296 O14 Ryd(4S) 0.000301893 - 2.119739865
297 O14 Ryd(3S) 0.000168869 - 1.143480079
298 O14 Ryd(5S) 0.000000436 - 49.567935405
299 O14 Val(2p) 1.520786117 - -0.317467556
300 O14 Ryd(3p) 0.002036663 - 0.862024458
301 O14 Ryd(4p) 0.000044902 - 1.315897501
302 O14 Ryd(5p) 0.000026950 - 5.401296689
303 O14 Val(2p) 1.630599032 - -0.342629226
304 O14 Ryd(3p) 0.001581880 - 0.503880679
305 O14 Ryd(4p) 0.000236061 - 1.234158007
306 O14 Ryd(5p) 0.000049722 - 5.037993596
307 O14 Val(2p) 1.864277134 - -0.334690283
308 O14 Ryd(3p) 0.002531749 - 0.427142460
309 O14 Ryd(4p) 0.000087703 - 1.047686871
310 O14 Ryd(5p) 0.000005574 - 4.918324103
311 O14 Ryd(3d) 0.003330312 - 1.840185039
312 O14 Ryd(4d) 0.000031730 - 6.991370147
313 O14 Ryd(3d) 0.001271746 - 1.538698208
314 O14 Ryd(4d) 0.000014422 - 6.785315736
315 O14 Ryd(3d) 0.002894504 - 1.739620750
316 O14 Ryd(4d) 0.000021625 - 6.892434145
317 O14 Ryd(3d) 0.004819190 - 2.074488304
318 O14 Ryd(4d) 0.000050128 - 7.028396366
319 O14 Ryd(3d) 0.002812705 - 1.790709284
320 O14 Ryd(4d) 0.000007076 - 6.878368553
321 H15 Val(1S) 0.519635296 - 0.090607865
322 H15 Ryd(3S) 0.000681915 - 1.502652437
323 H15 Ryd(2S) 0.000451964 - 1.308675127
324 H15 Ryd(2p) 0.000270940 - 2.907133941
325 H15 Ryd(2p) 0.000407015 - 2.059079569
326 H15 Ryd(2p) 0.000712653 - 1.929906631
327 H16 Val(1S) 0.807349882 - 0.020096173
328 H16 Ryd(2S) 0.001184046 - 0.851380569
329 H16 Ryd(3S) 0.000119950 - 1.918158701
330 H16 Ryd(2p) 0.000362170 - 2.842382680
331 H16 Ryd(2p) 0.000084366 - 2.349509651
332 H16 Ryd(2p) 0.000291887 - 1.886834179
333 H17 Val(1S) 0.794202105 - 0.033811427
334 H17 Ryd(2S) 0.000678901 - 0.755964320
335 H17 Ryd(3S) 0.000121548 - 2.021082157
336 H17 Ryd(2p) 0.000157018 - 2.458085934
337 H17 Ryd(2p) 0.000294845 - 2.709099203
338 H17 Ryd(2p) 0.000292898 - 1.922189289

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(38.73%)p1.58(61.06%)d0.01(0.20%) 0.970387186 - -0.051261216
2 BD(1)C2(C1) 2s(41.45%)p1.41(58.48%)d0.00(0.06%) 1.033638697 - -0.097094998
3 BD(2)C1(C2) 1s(0.17%)p99.99(99.76%)d0.47(0.08%) 1.144690985 - -0.134410286
4 BD(2)C2(C1) 2s(0.18%)p99.99(99.76%)d0.31(0.06%) 0.970900564 - -0.126710561
5 BD(1)C1(H16) 1s(29.99%)p2.33(69.92%)d0.00(0.09%) 1.179743149 - -0.138911938
6 BD(1)H16(C1) 16s(99.96%)p0.00(0.04%) 0.807687883 - 0.022747851
7 BD(1)C1(H17) 1s(30.98%)p2.23(68.94%)d0.00(0.08%) 1.188663095 - -0.136284921
8 BD(1)H17(C1) 17s(99.96%)p0.00(0.04%) 0.794535268 - 0.036462679
9 BD(1)C2(C3) 2s(34.55%)p1.89(65.41%)d0.00(0.04%) 0.988163334 - -0.099026849
10 BD(1)C3(C2) 3s(31.36%)p2.19(68.57%)d0.00(0.07%) 1.018344955 - -0.117767911
11 BD(1)C2(O14) 2s(23.64%)p3.22(76.23%)d0.01(0.12%) 0.667052142 - -0.078541244
12 BD(1)O14(C2) 14s(34.34%)p1.90(65.41%)d0.01(0.25%) 1.355554765 - -0.508416066
13 BD(1)C3(C4) 3s(34.17%)p1.92(65.76%)d0.00(0.07%) 1.021211200 - -0.088397946
14 BD(1)C4(C3) 4s(35.41%)p1.82(64.48%)d0.00(0.11%) 0.972869486 - -0.065001914
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.022534011 - -0.118560876
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.972811693 - -0.119091326
17 BD(1)C3(C8) 3s(34.36%)p1.91(65.57%)d0.00(0.06%) 1.018205084 - -0.086761418
18 BD(1)C8(C3) 8s(35.64%)p1.80(64.25%)d0.00(0.11%) 0.975450609 - -0.067510338
19 BD(1)C4(C5) 4s(35.81%)p1.79(64.09%)d0.00(0.09%) 0.985127590 - -0.071981116
20 BD(1)C5(C4) 5s(35.66%)p1.80(64.20%)d0.00(0.14%) 0.999779676 - -0.077725165
21 BD(1)C4(H13) 4s(28.65%)p2.49(71.31%)d0.00(0.04%) 1.219412499 - -0.143107258
22 BD(1)H13(C4) 13s(99.95%)p0.00(0.05%) 0.770653203 - 0.055648263
23 BD(1)C5(C6) 5s(35.49%)p1.81(64.38%)d0.00(0.13%) 0.999080828 - -0.085207746
24 BD(1)C6(C5) 6s(39.28%)p1.54(60.63%)d0.00(0.09%) 1.007032292 - -0.098063955
25 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.996642914 - -0.122415776
26 BD(2)C6(C5) 6s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.067563468 - -0.150648836
27 BD(1)C5(H12) 5s(28.73%)p2.48(71.23%)d0.00(0.05%) 1.216481092 - -0.151576615
28 BD(1)H12(C5) 12s(99.96%)p0.00(0.04%) 0.775458485 - 0.042703841
29 BD(1)C6(C7) 6s(39.10%)p1.56(60.81%)d0.00(0.09%) 1.006150028 - -0.099294741
30 BD(1)C7(C6) 7s(35.41%)p1.82(64.46%)d0.00(0.13%) 0.999757398 - -0.087347281
31 BD(1)C6(Br11) 6s(21.43%)p3.65(78.15%)d0.02(0.42%) 0.999101904 - -0.286004463
32 BD(1)Br11(C6) 11s(13.53%)p6.38(86.31%)d0.01(0.16%) 1.021682898 - -0.286210549
33 BD(1)C7(C8) 7s(35.73%)p1.79(64.13%)d0.00(0.14%) 0.997925115 - -0.077951576
34 BD(1)C8(C7) 8s(35.96%)p1.78(63.94%)d0.00(0.10%) 0.987072018 - -0.074289379
35 BD(2)C7(C8) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.000029838 - -0.125403912
36 BD(2)C8(C7) 8s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.981305234 - -0.123460404
37 BD(1)C7(H10) 7s(28.73%)p2.48(71.22%)d0.00(0.05%) 1.216274975 - -0.153004145
38 BD(1)H10(C7) 10s(99.96%)p0.00(0.04%) 0.775485087 - 0.041074951
39 BD(1)C8(H9) 8s(28.25%)p2.54(71.70%)d0.00(0.04%) 1.204436597 - -0.145696200
40 BD(1)H9(C8) 9s(99.96%)p0.00(0.04%) 0.786439867 - 0.038667460
41 BD(1)O14(H15) 14s(20.85%)p3.78(78.79%)d0.02(0.36%) 1.475522260 - -0.458126647
42 BD(1)H15(O14) 15s(99.96%)p0.00(0.04%) 0.519826907 - 0.096970272
43 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999082733 - -10.024577901
44 CR(1)C2 s(100.00%)p0.00(0.00%) 1.998809835 - -10.117606732
45 CR(1)C3 s(100.00%) 1.998921624 - -10.052065732
46 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999063330 - -10.041100730
47 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998936502 - -10.039771589
48 CR(1)C6 s(100.00%)p0.00(0.00%) 1.998574847 - -10.106199585
49 CR(1)C7 s(100.00%)p0.00(0.00%) 1.998941911 - -10.040973826
50 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999069009 - -10.044680535
51 CR(1)Br11 s(100.00%) 1.999999997 - -481.311897363
52 CR(2)Br11 s(100.00%) 1.999999892 - -60.728966597
53 CR(3)Br11 s(100.00%)p0.00(0.00%) 1.999765961 - -11.551761112
54 CR(4)Br11 s(0.00%)p1.00(100.00%) 1.999999760 - -56.049243094
55 CR(5)Br11 s(0.00%)p1.00(100.00%) 1.999854043 - -6.759257107
56 CR(6)Br11 s(0.00%)p1.00(100.00%) 1.999999859 - -56.045413286
57 CR(7)Br11 s(0.00%)p1.00(100.00%) 1.999986906 - -6.749976664
58 CR(8)Br11 s(0.00%)p1.00(100.00%) 1.999999958 - -56.045519000
59 CR(9)Br11 s(0.00%)p1.00(100.00%) 1.999990088 - -6.750261035
60 CR(10)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999920142 - -2.630986031
61 CR(11)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999940948 - -2.631236098
62 CR(12)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999988715 - -2.621223678
63 CR(13)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999739415 - -2.630847018
64 CR(14)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999893956 - -2.624601419
65 CR(1)O14 s(100.00%)p0.00(0.00%) 1.999753075 - -18.952451935
66 LP(1)Br11 s(86.68%)p0.15(13.32%)d0.00(0.00%) 1.993428005 - -0.992300342
67 LP(2)Br11 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.976362582 - -0.299977684
68 LP(3)Br11 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.935318271 - -0.298814087
69 LP(1)O14 s(44.74%)p1.23(55.14%)d0.00(0.13%) 1.979089006 - -0.622098732
70 LP(2)O14 s(0.00%)p1.00(99.82%)d0.00(0.18%) 1.881516448 - -0.336799921
71 RY*(1)C1 s(10.00%)p8.16(81.56%)d0.84(8.44%) 0.003064342 - 1.243914454
72 RY*(2)C1 s(1.78%)p49.72(88.58%)d5.41(9.64%) 0.000821309 - 0.534357561
73 RY*(3)C1 s(13.03%)p6.04(78.74%)d0.63(8.24%) 0.000675656 - 0.851243267
74 RY*(4)C1 s(0.07%)p99.99(8.57%)d99.99(91.35%) 0.000397405 - 0.699800532
75 RY*(5)C1 s(13.66%)p3.19(43.63%)d3.13(42.71%) 0.000279925 - 2.219887826
76 RY*(6)C1 s(2.57%)p18.34(47.15%)d19.55(50.27%) 0.000182660 - 1.342129633
77 RY*(7)C1 s(10.81%)p1.90(20.51%)d6.35(68.68%) 0.000081562 - 2.200122905
78 RY*(8)C1 s(13.63%)p1.19(16.21%)d5.15(70.16%) 0.000060758 - 2.620838493
79 RY*(9)C1 s(4.07%)p12.62(51.40%)d10.93(44.53%) 0.000041365 - 2.002856610
80 RY*(10)C1 s(17.79%)p4.29(76.34%)d0.33(5.87%) 0.000013218 - 2.301741134
81 RY*(11)C1 s(1.80%)p52.90(95.17%)d1.69(3.04%) 0.000010310 - 1.044016574
82 RY*(12)C1 s(1.11%)p87.33(97.24%)d1.48(1.65%) 0.000004419 - 2.351147932
83 RY*(13)C1 s(19.29%)p2.47(47.72%)d1.71(32.99%) 0.000003725 - 2.009499586
84 RY*(14)C1 s(9.00%)p2.97(26.72%)d7.14(64.28%) 0.000004462 - 2.863461847
85 RY*(15)C1 s(94.34%)p0.03(3.01%)d0.03(2.65%) 0.000001259 - 18.842145621
86 RY*(16)C1 s(0.61%)p2.01(1.22%)d99.99(98.17%) 0.000000587 - 3.295009533
87 RY*(17)C1 s(0.71%)p4.93(3.49%)d99.99(95.80%) 0.000004500 - 1.284534262
88 RY*(18)C1 s(1.16%)p0.48(0.55%)d84.60(98.28%) 0.000000959 - 3.045501005
89 RY*(19)C1 s(66.52%)p0.47(31.07%)d0.04(2.41%) 0.000002452 - 2.542062262
90 RY*(20)C1 s(2.66%)p18.64(49.51%)d18.01(47.83%) 0.000008312 - 2.264004412
91 RY*(21)C1 s(13.82%)p2.05(28.34%)d4.18(57.84%) 0.000003624 - 1.314782306
92 RY*(22)C1 s(1.70%)p2.10(3.57%)d55.69(94.73%) 0.000003195 - 3.284140293
93 RY*(1)C2 s(0.71%)p99.99(98.60%)d0.97(0.69%) 0.008988537 - 1.257238146
94 RY*(2)C2 s(8.94%)p7.94(71.02%)d2.24(20.04%) 0.002483973 - 1.520669440
95 RY*(3)C2 s(24.33%)p1.11(27.01%)d2.00(48.66%) 0.001451640 - 1.758676161
96 RY*(4)C2 s(1.79%)p16.91(30.25%)d38.00(67.97%) 0.001292224 - 2.321169853
97 RY*(5)C2 s(8.87%)p3.51(31.16%)d6.76(59.97%) 0.001072761 - 1.726824518
98 RY*(6)C2 s(13.87%)p2.59(35.98%)d3.62(50.15%) 0.000928076 - 1.856635140
99 RY*(7)C2 s(30.30%)p1.09(32.98%)d1.21(36.72%) 0.000478922 - 2.086245363
100 RY*(8)C2 s(2.68%)p18.95(50.83%)d17.33(46.48%) 0.000293179 - 1.779191218
101 RY*(9)C2 s(6.43%)p3.70(23.75%)d10.86(69.82%) 0.000251808 - 1.729482256
102 RY*(10)C2 s(3.38%)p3.11(10.51%)d25.51(86.12%) 0.000152245 - 2.430970217
103 RY*(11)C2 s(6.97%)p3.04(21.15%)d10.32(71.88%) 0.000091458 - 2.392275714
104 RY*(12)C2 s(2.18%)p15.29(33.40%)d29.49(64.42%) 0.000048471 - 2.720713559
105 RY*(13)C2 s(53.59%)p0.40(21.23%)d0.47(25.18%) 0.000053876 - 6.768671158
106 RY*(14)C2 s(22.58%)p1.84(41.51%)d1.59(35.92%) 0.000021322 - 1.649756126
107 RY*(15)C2 s(7.09%)p12.72(90.23%)d0.38(2.68%) 0.000007283 - 2.418650269
108 RY*(16)C2 s(0.28%)p20.41(5.78%)d99.99(93.94%) 0.000001744 - 2.644833766
109 RY*(17)C2 s(86.48%)p0.05(4.51%)d0.10(9.01%) 0.000002881 - 14.118526658
110 RY*(18)C2 s(0.80%)p90.12(72.23%)d33.65(26.97%) 0.000004085 - 1.150626350
111 RY*(19)C2 s(0.75%)p99.99(96.43%)d3.76(2.82%) 0.000003243 - 2.660769807
112 RY*(20)C2 s(3.81%)p15.46(58.97%)d9.76(37.21%) 0.000006384 - 2.457001883
113 RY*(21)C2 s(13.91%)p2.42(33.68%)d3.77(52.41%) 0.000004882 - 2.404863356
114 RY*(22)C2 s(0.43%)p20.71(8.91%)d99.99(90.66%) 0.000005285 - 3.244552990
115 RY*(1)C3 s(1.56%)p58.22(90.71%)d4.96(7.74%) 0.006657070 - 1.314768481
116 RY*(2)C3 s(0.05%)p99.99(96.61%)d61.76(3.34%) 0.006136376 - 1.226239076
117 RY*(3)C3 s(25.36%)p0.95(24.10%)d1.99(50.55%) 0.001032575 - 1.672153351
118 RY*(4)C3 s(0.36%)p99.99(56.26%)d99.99(43.37%) 0.000962269 - 1.868702963
119 RY*(5)C3 s(26.53%)p1.08(28.64%)d1.69(44.83%) 0.000819804 - 1.358212530
120 RY*(6)C3 s(16.45%)p1.03(16.94%)d4.05(66.61%) 0.000734851 - 2.138018425
121 RY*(7)C3 s(19.21%)p0.45(8.68%)d3.75(72.11%) 0.000520442 - 1.809786164
122 RY*(8)C3 s(4.42%)p0.52(2.31%)d21.09(93.27%) 0.000418521 - 2.806332842
123 RY*(9)C3 s(5.82%)p4.55(26.49%)d11.63(67.69%) 0.000333421 - 1.598727299
124 RY*(10)C3 s(2.02%)p22.41(45.27%)d26.09(52.71%) 0.000182610 - 1.651998926
125 RY*(11)C3 s(36.02%)p0.59(21.23%)d1.19(42.76%) 0.000126180 - 3.664231923
126 RY*(12)C3 s(3.51%)p14.62(51.27%)d12.89(45.22%) 0.000082523 - 2.038137389
127 RY*(13)C3 s(10.35%)p7.94(82.17%)d0.72(7.47%) 0.000061954 - 1.831196645
128 RY*(14)C3 s(0.29%)p99.99(65.88%)d99.99(33.83%) 0.000055241 - 3.352314411
129 RY*(15)C3 s(40.92%)p0.49(20.24%)d0.95(38.84%) 0.000040341 - 2.732277034
130 RY*(16)C3 s(6.43%)p5.83(37.51%)d8.72(56.06%) 0.000020713 - 3.579719856
131 RY*(17)C3 s(7.66%)p2.52(19.33%)d9.53(73.01%) 0.000026826 - 3.681393293
132 RY*(18)C3 s(0.55%)p99.99(95.67%)d6.95(3.79%) 0.000002587 - 0.663362284
133 RY*(19)C3 s(0.08%)p99.99(97.44%)d32.93(2.48%) 0.000001641 - 2.776905584
134 RY*(20)C3 s(1.42%)p5.25(7.43%)d64.38(91.15%) 0.000002365 - 2.817058943
135 RY*(21)C3 s(90.05%)p0.04(3.21%)d0.07(6.74%) 0.000001785 - 16.523711922
136 RY*(22)C3 s(1.06%)p2.57(2.73%)d90.54(96.20%) 0.000003145 - 3.500487362
137 RY*(1)C4 s(0.12%)p99.99(91.54%)d69.04(8.34%) 0.006419160 - 1.253536461
138 RY*(2)C4 s(0.44%)p99.99(94.37%)d11.78(5.19%) 0.002597676 - 1.159389132
139 RY*(3)C4 s(1.50%)p58.88(88.42%)d6.71(10.08%) 0.001155556 - 0.546680600
140 RY*(4)C4 s(45.69%)p0.21(9.62%)d0.98(44.68%) 0.000759275 - 1.871986305
141 RY*(5)C4 s(12.54%)p3.63(45.56%)d3.34(41.90%) 0.000621251 - 1.884430062
142 RY*(6)C4 s(0.69%)p16.02(11.07%)d99.99(88.24%) 0.000430255 - 2.291542091
143 RY*(7)C4 s(5.14%)p6.55(33.66%)d11.91(61.20%) 0.000321588 - 1.797231074
144 RY*(8)C4 s(23.04%)p0.63(14.61%)d2.71(62.35%) 0.000223887 - 1.424539793
145 RY*(9)C4 s(1.49%)p18.37(27.34%)d47.82(71.17%) 0.000161918 - 1.023295889
146 RY*(10)C4 s(31.12%)p1.32(41.16%)d0.89(27.71%) 0.000144760 - 1.936580247
147 RY*(11)C4 s(6.16%)p8.91(54.91%)d6.31(38.92%) 0.000100906 - 2.449400969
148 RY*(12)C4 s(10.67%)p2.06(21.96%)d6.32(67.37%) 0.000039969 - 2.222905691
149 RY*(13)C4 s(15.30%)p2.96(45.33%)d2.57(39.37%) 0.000042046 - 1.885185108
150 RY*(14)C4 s(5.27%)p8.78(46.29%)d9.19(48.44%) 0.000043484 - 2.307096153
151 RY*(15)C4 s(7.58%)p8.08(61.22%)d4.12(31.20%) 0.000006922 - 1.349000343
152 RY*(16)C4 s(0.06%)p99.99(6.67%)d99.99(93.27%) 0.000003673 - 2.082170925
153 RY*(17)C4 s(5.01%)p16.86(84.43%)d2.11(10.57%) 0.000012000 - 3.167716541
154 RY*(18)C4 s(0.68%)p2.96(2.03%)d99.99(97.29%) 0.000000749 - 3.129595796
155 RY*(19)C4 s(0.83%)p99.99(97.38%)d2.15(1.79%) 0.000001810 - 2.796185836
156 RY*(20)C4 s(25.49%)p0.69(17.55%)d2.24(56.97%) 0.000010629 - 3.427725055
157 RY*(21)C4 s(89.46%)p0.01(1.14%)d0.11(9.40%) 0.000005457 - 19.504721247
158 RY*(22)C4 s(11.84%)p0.33(3.90%)d7.11(84.26%) 0.000002651 - 3.165542065
159 RY*(1)C5 s(1.69%)p53.29(90.20%)d4.79(8.10%) 0.006432155 - 1.117379028
160 RY*(2)C5 s(0.24%)p99.99(97.99%)d7.55(1.78%) 0.002860729 - 1.018156344
161 RY*(3)C5 s(0.00%)p1.00(81.43%)d0.23(18.57%) 0.001189057 - 0.763493434
162 RY*(4)C5 s(74.65%)p0.09(6.63%)d0.25(18.72%) 0.000815409 - 1.437894961
163 RY*(5)C5 s(5.22%)p2.88(15.04%)d15.28(79.74%) 0.000632234 - 1.751474556
164 RY*(6)C5 s(1.31%)p4.11(5.39%)d71.10(93.30%) 0.000344751 - 2.100890879
165 RY*(7)C5 s(45.47%)p0.62(27.99%)d0.58(26.54%) 0.000284738 - 2.424785893
166 RY*(8)C5 s(0.45%)p79.61(35.94%)d99.99(63.61%) 0.000173125 - 1.322627218
167 RY*(9)C5 s(4.25%)p15.08(64.09%)d7.45(31.66%) 0.000097183 - 2.214349621
168 RY*(10)C5 s(3.79%)p3.80(14.43%)d21.57(81.78%) 0.000077968 - 1.854933347
169 RY*(11)C5 s(11.40%)p4.68(53.35%)d3.09(35.25%) 0.000053245 - 2.635365446
170 RY*(12)C5 s(16.95%)p3.54(60.07%)d1.35(22.97%) 0.000029980 - 1.924203940
171 RY*(13)C5 s(20.44%)p0.92(18.77%)d2.97(60.79%) 0.000007894 - 2.995922939
172 RY*(14)C5 s(7.34%)p1.23(9.04%)d11.39(83.62%) 0.000013192 - 3.053850105
173 RY*(15)C5 s(3.65%)p19.94(72.83%)d6.44(23.52%) 0.000006885 - 3.086760838
174 RY*(16)C5 s(10.46%)p5.95(62.21%)d2.61(27.33%) 0.000015644 - 0.778677063
175 RY*(17)C5 s(0.18%)p83.68(15.03%)d99.99(84.79%) 0.000004039 - 1.809732641
176 RY*(18)C5 s(0.12%)p2.91(0.35%)d99.99(99.53%) 0.000001407 - 2.636440367
177 RY*(19)C5 s(0.06%)p99.99(95.52%)d69.62(4.41%) 0.000000365 - 2.821378086
178 RY*(20)C5 s(91.87%)p0.06(5.19%)d0.03(2.93%) 0.000001142 - 19.808566400
179 RY*(21)C5 s(0.20%)p99.99(67.22%)d99.99(32.58%) 0.000001722 - 0.871750601
180 RY*(22)C5 s(0.38%)p4.00(1.51%)d99.99(98.11%) 0.000002321 - 3.506719919
181 RY*(1)C6 s(1.66%)p55.39(91.77%)d3.97(6.58%) 0.007119637 - 1.004029383
182 RY*(2)C6 s(0.00%)p1.00(92.90%)d0.08(7.10%) 0.006152029 - 0.684322974
183 RY*(3)C6 s(0.00%)p1.00(43.09%)d1.32(56.91%) 0.002630912 - 0.772605254
184 RY*(4)C6 s(47.14%)p0.04(1.87%)d1.08(50.98%) 0.000808706 - 1.236745762
185 RY*(5)C6 s(0.65%)p35.64(23.13%)d99.99(76.22%) 0.000701070 - 1.701368423
186 RY*(6)C6 s(0.02%)p12.50(0.27%)d99.99(99.71%) 0.000500456 - 2.599177545
187 RY*(7)C6 s(9.15%)p1.27(11.60%)d8.66(79.25%) 0.000431839 - 2.004161622
188 RY*(8)C6 s(0.03%)p99.99(43.29%)d99.99(56.68%) 0.000360377 - 2.262810225
189 RY*(9)C6 s(50.57%)p0.01(0.49%)d0.97(48.94%) 0.000156929 - 1.294151445
190 RY*(10)C6 s(32.28%)p0.73(23.48%)d1.37(44.24%) 0.000107121 - 3.462785344
191 RY*(11)C6 s(0.24%)p99.99(62.85%)d99.99(36.91%) 0.000050201 - 1.539109875
192 RY*(12)C6 s(2.87%)p30.99(89.08%)d2.80(8.05%) 0.000044774 - 3.510731216
193 RY*(13)C6 s(0.59%)p99.99(95.59%)d6.53(3.82%) 0.000044370 - 3.026828926
194 RY*(14)C6 s(45.16%)p1.07(48.35%)d0.14(6.48%) 0.000028388 - 1.910341523
195 RY*(15)C6 s(0.02%)p99.99(87.53%)d99.99(12.45%) 0.000003780 - 0.664658052
196 RY*(16)C6 s(0.00%)p1.00(16.23%)d5.16(83.76%) 0.000001408 - 2.561469180
197 RY*(17)C6 s(0.18%)p0.56(0.10%)d99.99(99.73%) 0.000001091 - 1.871564765
198 RY*(18)C6 s(0.01%)p1.00(89.47%)d0.12(10.53%) 0.000001136 - 2.426333455
199 RY*(19)C6 s(86.83%)p0.08(7.09%)d0.07(6.07%) 0.000000744 - 19.229667288
200 RY*(20)C6 s(21.99%)p1.23(27.15%)d2.31(50.86%) 0.000010086 - 2.750952339
201 RY*(21)C6 s(0.17%)p99.99(44.36%)d99.99(55.48%) 0.000007608 - 2.472395796
202 RY*(22)C6 s(0.62%)p1.22(0.76%)d99.99(98.62%) 0.000004231 - 3.489984682
203 RY*(1)C7 s(1.61%)p56.23(90.44%)d4.94(7.95%) 0.006458335 - 1.115426286
204 RY*(2)C7 s(0.19%)p99.99(98.25%)d8.18(1.56%) 0.002911644 - 1.009802296
205 RY*(3)C7 s(0.29%)p99.99(82.17%)d60.25(17.54%) 0.001080860 - 0.705137564
206 RY*(4)C7 s(76.98%)p0.10(7.56%)d0.20(15.47%) 0.000820873 - 1.378015971
207 RY*(5)C7 s(3.68%)p3.16(11.64%)d23.04(84.69%) 0.000614993 - 1.788883955
208 RY*(6)C7 s(1.92%)p2.17(4.19%)d48.79(93.89%) 0.000385080 - 1.985978862
209 RY*(7)C7 s(38.53%)p0.87(33.46%)d0.73(28.01%) 0.000252833 - 2.598832426
210 RY*(8)C7 s(0.57%)p53.94(30.51%)d99.99(68.92%) 0.000183744 - 1.589385503
211 RY*(9)C7 s(3.42%)p14.89(50.88%)d13.37(45.71%) 0.000093353 - 2.093926580
212 RY*(10)C7 s(10.13%)p1.53(15.47%)d7.34(74.40%) 0.000099495 - 1.713297415
213 RY*(11)C7 s(7.59%)p7.75(58.83%)d4.42(33.57%) 0.000053042 - 2.334718238
214 RY*(12)C7 s(16.06%)p3.25(52.10%)d1.98(31.84%) 0.000012941 - 5.608986766
215 RY*(13)C7 s(18.50%)p2.22(41.01%)d2.19(40.49%) 0.000014040 - 3.798526508
216 RY*(14)C7 s(3.91%)p17.89(69.86%)d6.72(26.24%) 0.000011665 - 0.920404170
217 RY*(15)C7 s(4.14%)p0.89(3.69%)d22.27(92.17%) 0.000011500 - 3.356703623
218 RY*(16)C7 s(38.57%)p0.33(12.89%)d1.26(48.54%) 0.000014896 - 3.454758224
219 RY*(17)C7 s(0.85%)p15.89(13.47%)d99.99(85.68%) 0.000004536 - 1.884119216
220 RY*(18)C7 s(1.75%)p0.47(0.83%)d55.52(97.42%) 0.000004115 - 2.699400696
221 RY*(19)C7 s(0.65%)p99.99(72.47%)d41.58(26.89%) 0.000004474 - 0.816885580
222 RY*(20)C7 s(0.04%)p99.99(94.90%)d99.99(5.05%) 0.000000512 - 2.825715291
223 RY*(21)C7 s(65.91%)p0.44(28.78%)d0.08(5.32%) 0.000002027 - 14.877769147
224 RY*(22)C7 s(4.85%)p5.54(26.86%)d14.09(68.30%) 0.000001746 - 3.343599915
225 RY*(1)C8 s(0.12%)p99.99(89.98%)d83.13(9.90%) 0.005953344 - 1.278809939
226 RY*(2)C8 s(2.27%)p41.52(94.42%)d1.45(3.31%) 0.002090318 - 1.346468092
227 RY*(3)C8 s(49.80%)p0.38(18.74%)d0.63(31.46%) 0.000835806 - 1.584706291
228 RY*(4)C8 s(2.40%)p24.61(59.07%)d16.05(38.52%) 0.000767908 - 0.975487249
229 RY*(5)C8 s(13.53%)p2.64(35.68%)d3.75(50.78%) 0.000551403 - 1.839127268
230 RY*(6)C8 s(0.35%)p18.31(6.48%)d99.99(93.17%) 0.000444839 - 2.279325875
231 RY*(7)C8 s(15.81%)p1.65(26.12%)d3.67(58.08%) 0.000325650 - 1.689896504
232 RY*(8)C8 s(9.34%)p2.12(19.78%)d7.59(70.88%) 0.000225094 - 1.800558885
233 RY*(9)C8 s(19.94%)p2.99(59.66%)d1.02(20.40%) 0.000101346 - 2.460874738
234 RY*(10)C8 s(4.66%)p8.68(40.41%)d11.79(54.93%) 0.000098831 - 1.256446041
235 RY*(11)C8 s(11.88%)p6.17(73.30%)d1.25(14.82%) 0.000092525 - 1.880511276
236 RY*(12)C8 s(44.17%)p0.60(26.43%)d0.67(29.40%) 0.000064463 - 3.120016006
237 RY*(13)C8 s(1.89%)p17.74(33.56%)d34.12(64.55%) 0.000029690 - 1.464005397
238 RY*(14)C8 s(8.11%)p1.76(14.24%)d9.57(77.64%) 0.000035625 - 3.826404003
239 RY*(15)C8 s(9.40%)p8.22(77.31%)d1.41(13.29%) 0.000032674 - 2.337438441
240 RY*(16)C8 s(0.95%)p18.37(17.40%)d86.19(81.65%) 0.000001604 - 2.000987189
241 RY*(17)C8 s(82.45%)p0.13(11.00%)d0.08(6.55%) 0.000003653 - 18.269829149
242 RY*(18)C8 s(0.06%)p14.36(0.86%)d99.99(99.08%) 0.000001084 - 3.126687568
243 RY*(19)C8 s(2.57%)p23.18(59.65%)d14.69(37.78%) 0.000008482 - 1.422788188
244 RY*(20)C8 s(19.57%)p1.74(34.11%)d2.37(46.32%) 0.000005685 - 2.544695567
245 RY*(21)C8 s(0.02%)p99.99(98.32%)d86.67(1.66%) 0.000000434 - 2.796495914
246 RY*(22)C8 s(0.85%)p4.27(3.62%)d99.99(95.54%) 0.000002149 - 3.319121920
247 RY*(1)H9 s(98.38%)p0.02(1.62%) 0.000764696 - 1.250920054
248 RY*(2)H9 s(7.94%)p11.60(92.06%) 0.000202332 - 1.918071753
249 RY*(3)H9 s(83.09%)p0.20(16.91%) 0.000145760 - 2.081290376
250 RY*(4)H9 s(5.36%)p17.67(94.64%) 0.000066378 - 2.615774237
251 RY*(5)H9 s(5.28%)p17.93(94.72%) 0.000036314 - 2.631426773
252 RY*(1)H10 s(98.76%)p0.01(1.24%) 0.000781884 - 1.168080417
253 RY*(2)H10 s(0.98%)p99.99(99.02%) 0.000223525 - 1.907147424
254 RY*(3)H10 s(88.57%)p0.13(11.43%) 0.000189288 - 2.140295730
255 RY*(4)H10 s(0.52%)p99.99(99.48%) 0.000060485 - 2.550625353
256 RY*(5)H10 s(11.21%)p7.92(88.79%) 0.000030994 - 2.607217341
257 RY*(1)Br11 s(0.00%)p1.00(29.38%)d2.40(70.62%) 0.003207695 - 0.595960581
258 RY*(2)Br11 s(0.00%)p1.00(78.65%)d0.27(21.35%) 0.001362504 - 0.633372104
259 RY*(3)Br11 s(19.31%)p3.45(66.52%)d0.73(14.18%) 0.000709110 - 0.555148896
260 RY*(4)Br11 s(66.06%)p0.19(12.23%)d0.33(21.71%) 0.000233790 - 0.722499913
261 RY*(5)Br11 s(0.00%)p1.00(76.91%)d0.30(23.09%) 0.000121005 - 0.504488616
262 RY*(6)Br11 s(0.01%)p7.48(0.08%)d99.99(99.91%) 0.000123375 - 0.416227642
263 RY*(7)Br11 s(15.19%)p1.36(20.67%)d4.22(64.15%) 0.000048652 - 1.179759664
264 RY*(8)Br11 s(1.87%)p10.06(18.78%)d42.50(79.35%) 0.000019955 - 1.895434050
265 RY*(9)Br11 s(0.05%)p99.99(98.37%)d28.83(1.57%) 0.000012141 - 0.430334914
266 RY*(10)Br11 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000004 - 285.122446622
267 RY*(11)Br11 s(99.99%)p0.00(0.00%)d0.00(0.01%) 0.000000085 - 103.660485787
268 RY*(12)Br11 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 956.570713698
269 RY*(13)Br11 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.000003585 - 2.056434658
270 RY*(14)Br11 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000187 - 12.126209972
271 RY*(15)Br11 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 285.049095243
272 RY*(16)Br11 s(0.02%)p99.99(68.31%)d99.99(31.68%) 0.000008382 - 0.615686697
273 RY*(17)Br11 s(97.43%)p0.00(0.37%)d0.02(2.20%) 0.000001470 - 14.739189088
274 RY*(18)Br11 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.000001265 - 1.935810922
275 RY*(19)Br11 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000050 - 12.084272600
276 RY*(20)Br11 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 285.039555325
277 RY*(21)Br11 s(0.01%)p99.99(41.85%)d99.99(58.14%) 0.000007017 - 0.884148493
278 RY*(22)Br11 s(0.09%)p38.53(3.39%)d99.99(96.53%) 0.000007555 - 1.745354608
279 RY*(23)Br11 s(0.00%)p1.00(0.13%)d99.99(99.87%) 0.000000740 - 6.327441223
280 RY*(24)Br11 s(17.59%)p4.07(71.63%)d0.61(10.79%) 0.000001705 - 0.628283025
281 RY*(25)Br11 s(0.01%)p99.99(1.33%)d99.99(98.65%) 0.000002401 - 1.737888010
282 RY*(26)Br11 s(0.00%)p1.00(1.27%)d78.01(98.73%) 0.000000172 - 6.173529730
283 RY*(27)Br11 s(0.09%)p99.99(95.56%)d46.03(4.35%) 0.000000953 - 11.770234085
284 RY*(28)Br11 s(0.01%)p0.00(0.01%)d1.00(99.98%) 0.000000028 - 1.812696946
285 RY*(29)Br11 s(0.00%)p0.00(0.00%)d1.00(99.99%) 0.000000091 - 6.159605446
286 RY*(30)Br11 s(68.14%)p0.22(15.22%)d0.24(16.64%) 0.000003669 - 0.767691784
287 RY*(31)Br11 s(1.06%)p0.79(0.84%)d92.40(98.10%) 0.000000727 - 1.790561031
288 RY*(32)Br11 s(0.84%)p6.70(5.64%)d99.99(93.52%) 0.000000430 - 5.725942115
289 RY*(33)Br11 s(0.69%)p99.99(89.09%)d14.84(10.22%) 0.000009223 - 2.269001367
290 RY*(34)Br11 s(11.03%)p0.37(4.07%)d7.70(84.91%) 0.000000471 - 1.916941267
291 RY*(35)Br11 s(0.29%)p0.78(0.22%)d99.99(99.49%) 0.000000199 - 6.092410516
292 RY*(1)H12 s(98.77%)p0.01(1.23%) 0.000784772 - 1.161912560
293 RY*(2)H12 s(0.02%)p99.99(99.98%) 0.000222304 - 1.904734303
294 RY*(3)H12 s(89.92%)p0.11(10.08%) 0.000193347 - 2.139464259
295 RY*(4)H12 s(0.45%)p99.99(99.55%) 0.000062256 - 2.545967760
296 RY*(5)H12 s(10.88%)p8.19(89.12%) 0.000031436 - 2.619303065
297 RY*(1)H13 s(98.40%)p0.02(1.60%) 0.000760067 - 1.332832540
298 RY*(2)H13 s(44.07%)p1.27(55.93%) 0.000207620 - 1.949519547
299 RY*(3)H13 s(45.05%)p1.22(54.95%) 0.000165772 - 2.014713217
300 RY*(4)H13 s(5.53%)p17.10(94.47%) 0.000059955 - 2.607755739
301 RY*(5)H13 s(7.00%)p13.29(93.00%) 0.000037896 - 2.615632054
302 RY*(1)O14 s(0.08%)p99.99(94.26%)d70.77(5.66%) 0.002302547 - 0.595539678
303 RY*(2)O14 s(1.53%)p60.91(93.30%)d3.38(5.17%) 0.002090209 - 0.904173557
304 RY*(3)O14 s(17.21%)p3.49(59.98%)d1.33(22.82%) 0.000475995 - 1.113324381
305 RY*(4)O14 s(43.51%)p0.65(28.33%)d0.65(28.16%) 0.000286085 - 1.732167128
306 RY*(5)O14 s(14.75%)p2.83(41.76%)d2.95(43.50%) 0.000179143 - 2.061494796
307 RY*(6)O14 s(15.48%)p2.11(32.70%)d3.35(51.82%) 0.000107163 - 2.110416832
308 RY*(7)O14 s(1.37%)p3.98(5.45%)d68.11(93.18%) 0.000107467 - 1.759436139
309 RY*(8)O14 s(14.10%)p5.36(75.55%)d0.73(10.35%) 0.000021332 - 4.723263517
310 RY*(9)O14 s(0.43%)p79.21(34.01%)d99.99(65.56%) 0.000025785 - 2.013660954
311 RY*(10)O14 s(4.97%)p15.54(77.18%)d3.59(17.85%) 0.000012033 - 1.590697695
312 RY*(11)O14 s(8.09%)p4.80(38.78%)d6.57(53.14%) 0.000012440 - 2.466144151
313 RY*(12)O14 s(0.22%)p99.99(86.26%)d62.02(13.52%) 0.000012290 - 1.429722131
314 RY*(13)O14 s(72.70%)p0.30(21.59%)d0.08(5.71%) 0.000005939 - 1.219095538
315 RY*(14)O14 s(0.86%)p4.89(4.19%)d99.99(94.95%) 0.000000441 - 6.368786522
316 RY*(15)O14 s(99.82%)p0.00(0.16%)d0.00(0.03%) 0.000000006 - 49.515842159
317 RY*(16)O14 s(0.16%)p15.84(2.52%)d99.99(97.32%) 0.000000168 - 6.533975607
318 RY*(17)O14 s(0.00%)p1.00(11.56%)d7.65(88.44%) 0.000000854 - 1.888659045
319 RY*(18)O14 s(0.08%)p35.00(2.90%)d99.99(97.02%) 0.000000045 - 6.651366509
320 RY*(19)O14 s(4.32%)p19.03(82.17%)d3.13(13.51%) 0.000000630 - 4.773061024
321 RY*(20)O14 s(0.35%)p13.08(4.59%)d99.99(95.06%) 0.000000218 - 6.158284654
322 RY*(21)O14 s(0.01%)p99.99(99.38%)d57.29(0.61%) 0.000000383 - 4.932490582
323 RY*(22)O14 s(0.05%)p87.02(4.24%)d99.99(95.71%) 0.000000135 - 6.602452772
324 RY*(1)H15 s(75.11%)p0.33(24.89%) 0.000823562 - 1.776542225
325 RY*(2)H15 s(5.11%)p18.55(94.89%) 0.000754500 - 1.917630013
326 RY*(3)H15 s(85.68%)p0.17(14.32%) 0.000480439 - 1.279531364
327 RY*(4)H15 s(26.98%)p2.71(73.02%) 0.000264260 - 2.155373779
328 RY*(5)H15 s(7.15%)p12.98(92.85%) 0.000010115 - 2.572007917
329 RY*(1)H16 s(99.08%)p0.01(0.92%) 0.001195695 - 0.851235240
330 RY*(2)H16 s(0.04%)p99.99(99.96%) 0.000306701 - 1.848528113
331 RY*(3)H16 s(91.69%)p0.09(8.31%) 0.000127906 - 2.089261543
332 RY*(4)H16 s(3.76%)p25.57(96.24%) 0.000049438 - 2.396819365
333 RY*(5)H16 s(5.46%)p17.33(94.54%) 0.000024682 - 2.659769839
334 RY*(1)H17 s(99.02%)p0.01(0.98%) 0.000684362 - 0.791319498
335 RY*(2)H17 s(1.85%)p53.14(98.15%) 0.000283992 - 1.840339437
336 RY*(3)H17 s(92.01%)p0.09(7.99%) 0.000122746 - 2.085302830
337 RY*(4)H17 s(6.23%)p15.06(93.77%) 0.000087082 - 2.355995396
338 RY*(5)H17 s(0.94%)p99.99(99.06%) 0.000033864 - 2.790812489

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.986673947 - -0.762208653
2 BD(2)C1-C2 3, 4 1.946257638 - -0.290567495
3 BD(1)C1-H16 5, 6 1.981261344 - -0.531518802
4 BD(1)C1-H17 7, 8 1.976560490 - -0.529371887
5 BD(1)C2-C3 9, 10 1.968548083 - -0.666998647
6 BD(1)C2-O14 11, 12 1.992629398 - -0.915834848
7 BD(1)C3-C4 13, 14 1.971868273 - -0.702825298
8 BD(2)C3-C4 15, 16 1.631265842 - -0.259799886
9 BD(1)C3-C8 17, 18 1.971619012 - -0.704899309
10 BD(1)C4-C5 19, 20 1.968354867 - -0.709917892
11 BD(1)C4-H13 21, 22 1.976891802 - -0.521642391
12 BD(1)C5-C6 23, 24 1.979501276 - -0.739269805
13 BD(2)C5-C6 25, 26 1.679391972 - -0.278914437
14 BD(1)C5-H12 27, 28 1.977358099 - -0.529000610
15 BD(1)C6-C7 29, 30 1.979186770 - -0.737837817
16 BD(1)C6-Br11 31, 32 1.984321413 - -0.651319826
17 BD(1)C7-C8 33, 34 1.968570620 - -0.713798566
18 BD(2)C7-C8 35, 36 1.675209723 - -0.266911182
19 BD(1)C7-H10 37, 38 1.977395735 - -0.530594446
20 BD(1)C8-H9 39, 40 1.977093824 - -0.528907551
21 BD(1)O14-H15 41, 42 1.987415026 - -0.750696407
22 CR(1)C1 43 1.999082733 - -10.024577901
23 CR(1)C2 44 1.998809835 - -10.117606732
24 CR(1)C3 45 1.998921624 - -10.052065732
25 CR(1)C4 46 1.999063330 - -10.041100730
26 CR(1)C5 47 1.998936502 - -10.039771589
27 CR(1)C6 48 1.998574847 - -10.106199585
28 CR(1)C7 49 1.998941911 - -10.040973826
29 CR(1)C8 50 1.999069009 - -10.044680535
30 CR(1)Br11 51 1.999999997 - -481.311897363
31 CR(2)Br11 52 1.999999892 - -60.728966597
32 CR(3)Br11 53 1.999765960 - -11.551761106
33 CR(4)Br11 54 1.999999760 - -56.049243094
34 CR(5)Br11 55 1.999854043 - -6.759257107
35 CR(6)Br11 56 1.999999859 - -56.045413286
36 CR(7)Br11 57 1.999986906 - -6.749976664
37 CR(8)Br11 58 1.999999958 - -56.045519000
38 CR(9)Br11 59 1.999990088 - -6.750261035
39 CR(10)Br11 60 1.999920141 - -2.630986030
40 CR(11)Br11 61 1.999940947 - -2.631236096
41 CR(12)Br11 62 1.999988715 - -2.621223678
42 CR(13)Br11 63 1.999739415 - -2.630847018
43 CR(14)Br11 64 1.999893956 - -2.624601419
44 CR(1)O14 65 1.999753075 - -18.952451935
45 LP(1)Br11 66 1.993428004 - -0.992300342
46 LP(2)Br11 67 1.976362581 - -0.299977684
47 LP(3)Br11 68 1.935318269 - -0.298814087
48 LP(1)O14 69 1.979089006 - -0.622098732
49 LP(2)O14 70 1.881516448 - -0.336799921
50 RY*(1)C1 71 0.003064342 - 1.243914454
51 RY*(2)C1 72 0.000821309 - 0.534357561
52 RY*(3)C1 73 0.000675656 - 0.851243267
53 RY*(4)C1 74 0.000397405 - 0.699800532
54 RY*(5)C1 75 0.000279925 - 2.219887826
55 RY*(6)C1 76 0.000182660 - 1.342129633
56 RY*(7)C1 77 0.000081562 - 2.200122905
57 RY*(8)C1 78 0.000060758 - 2.620838493
58 RY*(9)C1 79 0.000041365 - 2.002856610
59 RY*(10)C1 80 0.000013218 - 2.301741134
60 RY*(11)C1 81 0.000010310 - 1.044016574
61 RY*(12)C1 82 0.000004419 - 2.351147932
62 RY*(13)C1 83 0.000003725 - 2.009499586
63 RY*(14)C1 84 0.000004462 - 2.863461847
64 RY*(15)C1 85 0.000001259 - 18.842145621
65 RY*(16)C1 86 0.000000587 - 3.295009533
66 RY*(17)C1 87 0.000004500 - 1.284534262
67 RY*(18)C1 88 0.000000959 - 3.045501005
68 RY*(19)C1 89 0.000002452 - 2.542062262
69 RY*(20)C1 90 0.000008312 - 2.264004412
70 RY*(21)C1 91 0.000003624 - 1.314782306
71 RY*(22)C1 92 0.000003195 - 3.284140293
72 RY*(1)C2 93 0.008988537 - 1.257238146
73 RY*(2)C2 94 0.002483973 - 1.520669440
74 RY*(3)C2 95 0.001451640 - 1.758676161
75 RY*(4)C2 96 0.001292224 - 2.321169853
76 RY*(5)C2 97 0.001072761 - 1.726824518
77 RY*(6)C2 98 0.000928076 - 1.856635140
78 RY*(7)C2 99 0.000478922 - 2.086245363
79 RY*(8)C2 100 0.000293179 - 1.779191218
80 RY*(9)C2 101 0.000251808 - 1.729482256
81 RY*(10)C2 102 0.000152245 - 2.430970217
82 RY*(11)C2 103 0.000091458 - 2.392275714
83 RY*(12)C2 104 0.000048471 - 2.720713559
84 RY*(13)C2 105 0.000053876 - 6.768671158
85 RY*(14)C2 106 0.000021322 - 1.649756126
86 RY*(15)C2 107 0.000007283 - 2.418650269
87 RY*(16)C2 108 0.000001744 - 2.644833766
88 RY*(17)C2 109 0.000002881 - 14.118526658
89 RY*(18)C2 110 0.000004085 - 1.150626350
90 RY*(19)C2 111 0.000003243 - 2.660769807
91 RY*(20)C2 112 0.000006384 - 2.457001883
92 RY*(21)C2 113 0.000004882 - 2.404863356
93 RY*(22)C2 114 0.000005285 - 3.244552990
94 RY*(1)C3 115 0.006657070 - 1.314768481
95 RY*(2)C3 116 0.006136376 - 1.226239076
96 RY*(3)C3 117 0.001032575 - 1.672153351
97 RY*(4)C3 118 0.000962269 - 1.868702963
98 RY*(5)C3 119 0.000819804 - 1.358212530
99 RY*(6)C3 120 0.000734851 - 2.138018425
100 RY*(7)C3 121 0.000520442 - 1.809786164
101 RY*(8)C3 122 0.000418521 - 2.806332842
102 RY*(9)C3 123 0.000333421 - 1.598727299
103 RY*(10)C3 124 0.000182610 - 1.651998926
104 RY*(11)C3 125 0.000126180 - 3.664231923
105 RY*(12)C3 126 0.000082523 - 2.038137389
106 RY*(13)C3 127 0.000061954 - 1.831196645
107 RY*(14)C3 128 0.000055241 - 3.352314411
108 RY*(15)C3 129 0.000040341 - 2.732277034
109 RY*(16)C3 130 0.000020713 - 3.579719856
110 RY*(17)C3 131 0.000026826 - 3.681393293
111 RY*(18)C3 132 0.000002587 - 0.663362284
112 RY*(19)C3 133 0.000001641 - 2.776905584
113 RY*(20)C3 134 0.000002365 - 2.817058943
114 RY*(21)C3 135 0.000001785 - 16.523711922
115 RY*(22)C3 136 0.000003145 - 3.500487362
116 RY*(1)C4 137 0.006419160 - 1.253536461
117 RY*(2)C4 138 0.002597676 - 1.159389132
118 RY*(3)C4 139 0.001155556 - 0.546680600
119 RY*(4)C4 140 0.000759275 - 1.871986305
120 RY*(5)C4 141 0.000621251 - 1.884430062
121 RY*(6)C4 142 0.000430255 - 2.291542091
122 RY*(7)C4 143 0.000321588 - 1.797231074
123 RY*(8)C4 144 0.000223887 - 1.424539793
124 RY*(9)C4 145 0.000161918 - 1.023295889
125 RY*(10)C4 146 0.000144760 - 1.936580247
126 RY*(11)C4 147 0.000100906 - 2.449400969
127 RY*(12)C4 148 0.000039969 - 2.222905691
128 RY*(13)C4 149 0.000042046 - 1.885185108
129 RY*(14)C4 150 0.000043484 - 2.307096153
130 RY*(15)C4 151 0.000006922 - 1.349000343
131 RY*(16)C4 152 0.000003673 - 2.082170925
132 RY*(17)C4 153 0.000012000 - 3.167716541
133 RY*(18)C4 154 0.000000749 - 3.129595796
134 RY*(19)C4 155 0.000001810 - 2.796185836
135 RY*(20)C4 156 0.000010629 - 3.427725055
136 RY*(21)C4 157 0.000005457 - 19.504721247
137 RY*(22)C4 158 0.000002651 - 3.165542065
138 RY*(1)C5 159 0.006432155 - 1.117379028
139 RY*(2)C5 160 0.002860729 - 1.018156344
140 RY*(3)C5 161 0.001189057 - 0.763493434
141 RY*(4)C5 162 0.000815409 - 1.437894961
142 RY*(5)C5 163 0.000632234 - 1.751474556
143 RY*(6)C5 164 0.000344751 - 2.100890879
144 RY*(7)C5 165 0.000284738 - 2.424785893
145 RY*(8)C5 166 0.000173125 - 1.322627218
146 RY*(9)C5 167 0.000097183 - 2.214349621
147 RY*(10)C5 168 0.000077968 - 1.854933347
148 RY*(11)C5 169 0.000053245 - 2.635365446
149 RY*(12)C5 170 0.000029980 - 1.924203940
150 RY*(13)C5 171 0.000007894 - 2.995922939
151 RY*(14)C5 172 0.000013192 - 3.053850105
152 RY*(15)C5 173 0.000006885 - 3.086760838
153 RY*(16)C5 174 0.000015644 - 0.778677063
154 RY*(17)C5 175 0.000004039 - 1.809732641
155 RY*(18)C5 176 0.000001407 - 2.636440367
156 RY*(19)C5 177 0.000000365 - 2.821378086
157 RY*(20)C5 178 0.000001142 - 19.808566400
158 RY*(21)C5 179 0.000001722 - 0.871750601
159 RY*(22)C5 180 0.000002321 - 3.506719919
160 RY*(1)C6 181 0.007119637 - 1.004029383
161 RY*(2)C6 182 0.006152029 - 0.684322974
162 RY*(3)C6 183 0.002630912 - 0.772605254
163 RY*(4)C6 184 0.000808706 - 1.236745762
164 RY*(5)C6 185 0.000701070 - 1.701368423
165 RY*(6)C6 186 0.000500456 - 2.599177545
166 RY*(7)C6 187 0.000431839 - 2.004161622
167 RY*(8)C6 188 0.000360377 - 2.262810225
168 RY*(9)C6 189 0.000156929 - 1.294151445
169 RY*(10)C6 190 0.000107121 - 3.462785344
170 RY*(11)C6 191 0.000050201 - 1.539109875
171 RY*(12)C6 192 0.000044774 - 3.510731216
172 RY*(13)C6 193 0.000044370 - 3.026828926
173 RY*(14)C6 194 0.000028388 - 1.910341523
174 RY*(15)C6 195 0.000003780 - 0.664658052
175 RY*(16)C6 196 0.000001408 - 2.561469180
176 RY*(17)C6 197 0.000001091 - 1.871564765
177 RY*(18)C6 198 0.000001136 - 2.426333455
178 RY*(19)C6 199 0.000000744 - 19.229667288
179 RY*(20)C6 200 0.000010086 - 2.750952339
180 RY*(21)C6 201 0.000007608 - 2.472395796
181 RY*(22)C6 202 0.000004231 - 3.489984682
182 RY*(1)C7 203 0.006458335 - 1.115426286
183 RY*(2)C7 204 0.002911644 - 1.009802296
184 RY*(3)C7 205 0.001080860 - 0.705137564
185 RY*(4)C7 206 0.000820873 - 1.378015971
186 RY*(5)C7 207 0.000614993 - 1.788883955
187 RY*(6)C7 208 0.000385080 - 1.985978862
188 RY*(7)C7 209 0.000252833 - 2.598832426
189 RY*(8)C7 210 0.000183744 - 1.589385503
190 RY*(9)C7 211 0.000093353 - 2.093926580
191 RY*(10)C7 212 0.000099495 - 1.713297415
192 RY*(11)C7 213 0.000053042 - 2.334718238
193 RY*(12)C7 214 0.000012941 - 5.608986766
194 RY*(13)C7 215 0.000014040 - 3.798526508
195 RY*(14)C7 216 0.000011665 - 0.920404170
196 RY*(15)C7 217 0.000011500 - 3.356703623
197 RY*(16)C7 218 0.000014896 - 3.454758224
198 RY*(17)C7 219 0.000004536 - 1.884119216
199 RY*(18)C7 220 0.000004115 - 2.699400696
200 RY*(19)C7 221 0.000004474 - 0.816885580
201 RY*(20)C7 222 0.000000512 - 2.825715291
202 RY*(21)C7 223 0.000002027 - 14.877769147
203 RY*(22)C7 224 0.000001746 - 3.343599915
204 RY*(1)C8 225 0.005953344 - 1.278809939
205 RY*(2)C8 226 0.002090318 - 1.346468092
206 RY*(3)C8 227 0.000835806 - 1.584706291
207 RY*(4)C8 228 0.000767908 - 0.975487249
208 RY*(5)C8 229 0.000551403 - 1.839127268
209 RY*(6)C8 230 0.000444839 - 2.279325875
210 RY*(7)C8 231 0.000325650 - 1.689896504
211 RY*(8)C8 232 0.000225094 - 1.800558885
212 RY*(9)C8 233 0.000101346 - 2.460874738
213 RY*(10)C8 234 0.000098831 - 1.256446041
214 RY*(11)C8 235 0.000092525 - 1.880511276
215 RY*(12)C8 236 0.000064463 - 3.120016006
216 RY*(13)C8 237 0.000029690 - 1.464005397
217 RY*(14)C8 238 0.000035625 - 3.826404003
218 RY*(15)C8 239 0.000032674 - 2.337438441
219 RY*(16)C8 240 0.000001604 - 2.000987189
220 RY*(17)C8 241 0.000003653 - 18.269829149
221 RY*(18)C8 242 0.000001084 - 3.126687568
222 RY*(19)C8 243 0.000008482 - 1.422788188
223 RY*(20)C8 244 0.000005685 - 2.544695567
224 RY*(21)C8 245 0.000000434 - 2.796495914
225 RY*(22)C8 246 0.000002149 - 3.319121920
226 RY*(1)H9 247 0.000764696 - 1.250920054
227 RY*(2)H9 248 0.000202332 - 1.918071753
228 RY*(3)H9 249 0.000145760 - 2.081290376
229 RY*(4)H9 250 0.000066378 - 2.615774237
230 RY*(5)H9 251 0.000036314 - 2.631426773
231 RY*(1)H10 252 0.000781884 - 1.168080417
232 RY*(2)H10 253 0.000223525 - 1.907147424
233 RY*(3)H10 254 0.000189288 - 2.140295730
234 RY*(4)H10 255 0.000060485 - 2.550625353
235 RY*(5)H10 256 0.000030994 - 2.607217341
236 RY*(1)Br11 257 0.003207695 - 0.595960581
237 RY*(2)Br11 258 0.001362504 - 0.633372104
238 RY*(3)Br11 259 0.000709110 - 0.555148896
239 RY*(4)Br11 260 0.000233790 - 0.722499913
240 RY*(5)Br11 261 0.000121005 - 0.504488616
241 RY*(6)Br11 262 0.000123375 - 0.416227642
242 RY*(7)Br11 263 0.000048652 - 1.179759664
243 RY*(8)Br11 264 0.000019955 - 1.895434050
244 RY*(9)Br11 265 0.000012141 - 0.430334914
245 RY*(10)Br11 266 0.000000004 - 285.122446622
246 RY*(11)Br11 267 0.000000085 - 103.660485787
247 RY*(12)Br11 268 0.000000000 - 956.570713698
248 RY*(13)Br11 269 0.000003585 - 2.056434658
249 RY*(14)Br11 270 0.000000187 - 12.126209972
250 RY*(15)Br11 271 0.000000001 - 285.049095243
251 RY*(16)Br11 272 0.000008382 - 0.615686697
252 RY*(17)Br11 273 0.000001470 - 14.739189088
253 RY*(18)Br11 274 0.000001265 - 1.935810922
254 RY*(19)Br11 275 0.000000050 - 12.084272600
255 RY*(20)Br11 276 0.000000001 - 285.039555325
256 RY*(21)Br11 277 0.000007017 - 0.884148493
257 RY*(22)Br11 278 0.000007555 - 1.745354608
258 RY*(23)Br11 279 0.000000740 - 6.327441223
259 RY*(24)Br11 280 0.000001705 - 0.628283025
260 RY*(25)Br11 281 0.000002401 - 1.737888010
261 RY*(26)Br11 282 0.000000172 - 6.173529730
262 RY*(27)Br11 283 0.000000953 - 11.770234085
263 RY*(28)Br11 284 0.000000028 - 1.812696946
264 RY*(29)Br11 285 0.000000091 - 6.159605446
265 RY*(30)Br11 286 0.000003669 - 0.767691784
266 RY*(31)Br11 287 0.000000727 - 1.790561031
267 RY*(32)Br11 288 0.000000430 - 5.725942115
268 RY*(33)Br11 289 0.000009223 - 2.269001367
269 RY*(34)Br11 290 0.000000471 - 1.916941267
270 RY*(35)Br11 291 0.000000199 - 6.092410516
271 RY*(1)H12 292 0.000784772 - 1.161912560
272 RY*(2)H12 293 0.000222304 - 1.904734303
273 RY*(3)H12 294 0.000193347 - 2.139464259
274 RY*(4)H12 295 0.000062256 - 2.545967760
275 RY*(5)H12 296 0.000031436 - 2.619303065
276 RY*(1)H13 297 0.000760067 - 1.332832540
277 RY*(2)H13 298 0.000207620 - 1.949519547
278 RY*(3)H13 299 0.000165772 - 2.014713217
279 RY*(4)H13 300 0.000059955 - 2.607755739
280 RY*(5)H13 301 0.000037896 - 2.615632054
281 RY*(1)O14 302 0.002302547 - 0.595539678
282 RY*(2)O14 303 0.002090209 - 0.904173557
283 RY*(3)O14 304 0.000475995 - 1.113324381
284 RY*(4)O14 305 0.000286085 - 1.732167128
285 RY*(5)O14 306 0.000179143 - 2.061494796
286 RY*(6)O14 307 0.000107163 - 2.110416832
287 RY*(7)O14 308 0.000107467 - 1.759436139
288 RY*(8)O14 309 0.000021332 - 4.723263517
289 RY*(9)O14 310 0.000025785 - 2.013660954
290 RY*(10)O14 311 0.000012033 - 1.590697695
291 RY*(11)O14 312 0.000012440 - 2.466144151
292 RY*(12)O14 313 0.000012290 - 1.429722131
293 RY*(13)O14 314 0.000005939 - 1.219095538
294 RY*(14)O14 315 0.000000441 - 6.368786522
295 RY*(15)O14 316 0.000000006 - 49.515842159
296 RY*(16)O14 317 0.000000168 - 6.533975607
297 RY*(17)O14 318 0.000000854 - 1.888659045
298 RY*(18)O14 319 0.000000045 - 6.651366509
299 RY*(19)O14 320 0.000000630 - 4.773061024
300 RY*(20)O14 321 0.000000218 - 6.158284654
301 RY*(21)O14 322 0.000000383 - 4.932490582
302 RY*(22)O14 323 0.000000135 - 6.602452772
303 RY*(1)H15 324 0.000823562 - 1.776542225
304 RY*(2)H15 325 0.000754500 - 1.917630013
305 RY*(3)H15 326 0.000480439 - 1.279531364
306 RY*(4)H15 327 0.000264260 - 2.155373779
307 RY*(5)H15 328 0.000010115 - 2.572007917
308 RY*(1)H16 329 0.001195695 - 0.851235240
309 RY*(2)H16 330 0.000306701 - 1.848528113
310 RY*(3)H16 331 0.000127906 - 2.089261543
311 RY*(4)H16 332 0.000049438 - 2.396819365
312 RY*(5)H16 333 0.000024682 - 2.659769839
313 RY*(1)H17 334 0.000684362 - 0.791319498
314 RY*(2)H17 335 0.000283992 - 1.840339437
315 RY*(3)H17 336 0.000122746 - 2.085302830
316 RY*(4)H17 337 0.000087082 - 2.355995396
317 RY*(5)H17 338 0.000033864 - 2.790812489
318 BD*(1)C1-C2 0.017351934 - 0.613852440
319 BD*(2)C1-C2 0.169333911 - 0.029446649
320 BD*(1)C1-H16 0.006169687 - 0.415354715
321 BD*(1)C1-H17 0.006637874 - 0.429549646
322 BD*(1)C2-C3 0.037960205 - 0.450203887
323 BD*(1)C2-O14 0.029977509 - 0.328877538
324 BD*(1)C3-C4 0.022212413 - 0.549425437
325 BD*(2)C3-C4 0.364079862 - 0.022147684
326 BD*(1)C3-C8 0.022036680 - 0.550627554
327 BD*(1)C4-C5 0.016552398 - 0.560211611
328 BD*(1)C4-H13 0.013173900 - 0.434183397
329 BD*(1)C5-C6 0.026611843 - 0.555998104
330 BD*(2)C5-C6 0.384814409 - 0.005849826
331 BD*(1)C5-H12 0.014581478 - 0.420127835
332 BD*(1)C6-C7 0.026720656 - 0.551195795
333 BD*(1)C6-Br11 0.036463389 - 0.079104814
334 BD*(1)C7-C8 0.016426512 - 0.561557611
335 BD*(2)C7-C8 0.306125349 - 0.018046867
336 BD*(1)C7-H10 0.014364326 - 0.418665252
337 BD*(1)C8-H9 0.013782640 - 0.421878810
338 BD*(1)O14-H15 0.007934141 - 0.389540032

Quote

IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521