WebMO Job Summary

272948: C9H11Br 1-bromo-1-phenylpropane conformer 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 C9H11Br
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2923.83700481 Hartree
Dipole Moment 2.4285 Debye
Server class (273892)
CPU time 742.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.5938567 0.05316533680
b 0.5484974 0.01829590389
c 0.4839245 0.01614198380

Partial Charges

Atom Symbol Charge
1 C 1.055051  
2 C -0.113078  
3 C -0.160663  
4 C -0.517595  
5 H 0.120594  
6 H 0.143591  
7 H 0.115629  
8 C -0.232007  
9 C -0.209426  
10 C -0.049680  
11 C -0.213039  
12 C -0.610466  
13 H 0.090343  
14 H 0.086806  
15 H 0.086135  
16 H 0.086816  
17 H 0.082613  
18 H 0.124371  
19 H 0.108750  
20 Br -0.115855  
21 H 0.121110  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -482.79726
2 - 2 - -62.45165
3 - 2 - -56.27135
4 - 2 - -56.26763
5 - 2 - -56.26757
6 - 2 - -10.23992
7 - 2 - -10.1956
8 - 2 - -10.18643
9 - 2 - -10.18504
10 - 2 - -10.18386
11 - 2 - -10.18363
12 - 2 - -10.18324
13 - 2 - -10.18292
14 - 2 - -10.16572
15 - 2 - -8.66993
16 - 2 - -6.50053
17 - 2 - -6.48866
18 - 2 - -6.4885
19 - 2 - -2.61083
20 - 2 - -2.60754
21 - 2 - -2.60742
22 - 2 - -2.59798
23 - 2 - -2.59797
24 - 2 - -0.87867
25 - 2 - -0.83125
26 - 2 - -0.76505
27 - 2 - -0.75986
28 - 2 - -0.75135
29 - 2 - -0.68159
30 - 2 - -0.62865
31 - 2 - -0.61385
32 - 2 - -0.58061
33 - 2 - -0.52901
34 - 2 - -0.48424
35 - 2 - -0.47406
36 - 2 - -0.46173
37 - 2 - -0.44706
38 - 2 - -0.43478
39 - 2 - -0.42442
40 - 2 - -0.40047
41 - 2 - -0.38864
42 - 2 - -0.37232
43 - 2 - -0.36597
44 - 2 - -0.3568
45 - 2 - -0.35413
46 - 2 - -0.33738
47 - 2 - -0.2814
48 - 2 - -0.27666
49 - 2 - -0.26651
50 - 2 - -0.25558
51 - 0 - -0.04971
52 - 0 - -0.02435
53 - 0 - -0.00309
54 - 0 - 0.0029
55 - 0 - 0.00937
56 - 0 - 0.01338
57 - 0 - 0.02659
58 - 0 - 0.02951
59 - 0 - 0.03411
60 - 0 - 0.04428
61 - 0 - 0.051
62 - 0 - 0.05594
63 - 0 - 0.0602
64 - 0 - 0.06267
65 - 0 - 0.07449
66 - 0 - 0.07889
67 - 0 - 0.08502
68 - 0 - 0.08996
69 - 0 - 0.09171
70 - 0 - 0.09498
71 - 0 - 0.09822
72 - 0 - 0.11039
73 - 0 - 0.11399
74 - 0 - 0.12195
75 - 0 - 0.12826
76 - 0 - 0.13718
77 - 0 - 0.13908
78 - 0 - 0.14456
79 - 0 - 0.15091
80 - 0 - 0.15498
81 - 0 - 0.15868
82 - 0 - 0.16689
83 - 0 - 0.17499
84 - 0 - 0.1777
85 - 0 - 0.18175
86 - 0 - 0.1914
87 - 0 - 0.19204
88 - 0 - 0.1979
89 - 0 - 0.19899
90 - 0 - 0.20178
91 - 0 - 0.21218
92 - 0 - 0.21336
93 - 0 - 0.21988
94 - 0 - 0.22246
95 - 0 - 0.22886
96 - 0 - 0.23035
97 - 0 - 0.23631
98 - 0 - 0.23995
99 - 0 - 0.2431
100 - 0 - 0.24811
101 - 0 - 0.25379
102 - 0 - 0.25872
103 - 0 - 0.26719
104 - 0 - 0.27154
105 - 0 - 0.28089
106 - 0 - 0.29613
107 - 0 - 0.30668
108 - 0 - 0.31118
109 - 0 - 0.32294
110 - 0 - 0.32583
111 - 0 - 0.32699
112 - 0 - 0.35057
113 - 0 - 0.36501
114 - 0 - 0.3853
115 - 0 - 0.39436
116 - 0 - 0.40198
117 - 0 - 0.40743
118 - 0 - 0.421
119 - 0 - 0.43697
120 - 0 - 0.441
121 - 0 - 0.4626
122 - 0 - 0.47268
123 - 0 - 0.4881
124 - 0 - 0.49647
125 - 0 - 0.50377
126 - 0 - 0.50818
127 - 0 - 0.51557
128 - 0 - 0.52161
129 - 0 - 0.52951
130 - 0 - 0.53396
131 - 0 - 0.53941
132 - 0 - 0.54954
133 - 0 - 0.56101
134 - 0 - 0.5681
135 - 0 - 0.58231
136 - 0 - 0.58592
137 - 0 - 0.60036
138 - 0 - 0.60994
139 - 0 - 0.6212
140 - 0 - 0.62418
141 - 0 - 0.62932
142 - 0 - 0.63217
143 - 0 - 0.63824
144 - 0 - 0.63903
145 - 0 - 0.64419
146 - 0 - 0.65243
147 - 0 - 0.66846
148 - 0 - 0.67871
149 - 0 - 0.68361
150 - 0 - 0.6874
151 - 0 - 0.70056
152 - 0 - 0.70412
153 - 0 - 0.71158
154 - 0 - 0.73259
155 - 0 - 0.73449
156 - 0 - 0.75921
157 - 0 - 0.76403
158 - 0 - 0.76927
159 - 0 - 0.77623
160 - 0 - 0.78186
161 - 0 - 0.79875
162 - 0 - 0.80375
163 - 0 - 0.80622
164 - 0 - 0.82106
165 - 0 - 0.82348
166 - 0 - 0.83174
167 - 0 - 0.84219
168 - 0 - 0.85456
169 - 0 - 0.8703
170 - 0 - 0.88945
171 - 0 - 0.90425
172 - 0 - 0.91917
173 - 0 - 0.95976
174 - 0 - 0.96862
175 - 0 - 0.97744
176 - 0 - 0.99825
177 - 0 - 1.02332
178 - 0 - 1.03781
179 - 0 - 1.05565
180 - 0 - 1.06932
181 - 0 - 1.09437
182 - 0 - 1.1049
183 - 0 - 1.12099
184 - 0 - 1.14512
185 - 0 - 1.17672
186 - 0 - 1.18516
187 - 0 - 1.20743
188 - 0 - 1.20869
189 - 0 - 1.23115
190 - 0 - 1.24686
191 - 0 - 1.26218
192 - 0 - 1.27719
193 - 0 - 1.28062
194 - 0 - 1.30636
195 - 0 - 1.32254
196 - 0 - 1.32478
197 - 0 - 1.33703
198 - 0 - 1.34553
199 - 0 - 1.36587
200 - 0 - 1.37723
201 - 0 - 1.3992
202 - 0 - 1.40745
203 - 0 - 1.42553
204 - 0 - 1.45555
205 - 0 - 1.46222
206 - 0 - 1.4727
207 - 0 - 1.50398
208 - 0 - 1.52535
209 - 0 - 1.55275
210 - 0 - 1.57385
211 - 0 - 1.60921
212 - 0 - 1.61622
213 - 0 - 1.64095
214 - 0 - 1.67953
215 - 0 - 1.69344
216 - 0 - 1.73025
217 - 0 - 1.74924
218 - 0 - 1.76172
219 - 0 - 1.77612
220 - 0 - 1.81044
221 - 0 - 1.85802
222 - 0 - 1.8719
223 - 0 - 1.91565
224 - 0 - 1.91808
225 - 0 - 1.93344
226 - 0 - 1.94875
227 - 0 - 1.97876
228 - 0 - 1.98884
229 - 0 - 1.99795
230 - 0 - 2.01682
231 - 0 - 2.03791
232 - 0 - 2.06791
233 - 0 - 2.1052
234 - 0 - 2.13138
235 - 0 - 2.1474
236 - 0 - 2.1751
237 - 0 - 2.18534
238 - 0 - 2.21267
239 - 0 - 2.22051
240 - 0 - 2.26267
241 - 0 - 2.28348
242 - 0 - 2.32471
243 - 0 - 2.33386
244 - 0 - 2.33849
245 - 0 - 2.35984
246 - 0 - 2.36763
247 - 0 - 2.3983
248 - 0 - 2.40663
249 - 0 - 2.47728
250 - 0 - 2.49147
251 - 0 - 2.52833
252 - 0 - 2.59408
253 - 0 - 2.65276
254 - 0 - 2.65876
255 - 0 - 2.66265
256 - 0 - 2.66707
257 - 0 - 2.69256
258 - 0 - 2.72631
259 - 0 - 2.74255
260 - 0 - 2.75334
261 - 0 - 2.76532
262 - 0 - 2.77482
263 - 0 - 2.79363
264 - 0 - 2.83306
265 - 0 - 2.83922
266 - 0 - 2.85501
267 - 0 - 2.87907
268 - 0 - 2.89551
269 - 0 - 2.90048
270 - 0 - 2.92363
271 - 0 - 2.97278
272 - 0 - 3.00527
273 - 0 - 3.05287
274 - 0 - 3.07419
275 - 0 - 3.10939
276 - 0 - 3.11097
277 - 0 - 3.13506
278 - 0 - 3.16239
279 - 0 - 3.17169
280 - 0 - 3.19854
281 - 0 - 3.23457
282 - 0 - 3.25664
283 - 0 - 3.26284
284 - 0 - 3.28034
285 - 0 - 3.29569
286 - 0 - 3.29784
287 - 0 - 3.29962
288 - 0 - 3.31115
289 - 0 - 3.33565
290 - 0 - 3.37447
291 - 0 - 3.38893
292 - 0 - 3.39123
293 - 0 - 3.42065
294 - 0 - 3.43083
295 - 0 - 3.44602
296 - 0 - 3.46632
297 - 0 - 3.47258
298 - 0 - 3.48817
299 - 0 - 3.50266
300 - 0 - 3.52927
301 - 0 - 3.54627
302 - 0 - 3.55851
303 - 0 - 3.56736
304 - 0 - 3.58176
305 - 0 - 3.59194
306 - 0 - 3.60455
307 - 0 - 3.60979
308 - 0 - 3.64522
309 - 0 - 3.65667
310 - 0 - 3.66613
311 - 0 - 3.67746
312 - 0 - 3.72467
313 - 0 - 3.74736
314 - 0 - 3.75476
315 - 0 - 3.77342
316 - 0 - 3.77776
317 - 0 - 3.8413
318 - 0 - 3.84647
319 - 0 - 3.87823
320 - 0 - 3.88146
321 - 0 - 3.92781
322 - 0 - 3.94557
323 - 0 - 3.96617
324 - 0 - 3.97046
325 - 0 - 4.00772
326 - 0 - 4.09214
327 - 0 - 4.12376
328 - 0 - 4.22129
329 - 0 - 4.23093
330 - 0 - 4.25452
331 - 0 - 4.26
332 - 0 - 4.39225
333 - 0 - 4.52461
334 - 0 - 4.5511
335 - 0 - 4.58497
336 - 0 - 4.66434
337 - 0 - 4.82307
338 - 0 - 4.89754
339 - 0 - 5.29406
340 - 0 - 6.26273
341 - 0 - 6.28072
342 - 0 - 6.34979
343 - 0 - 6.3794
344 - 0 - 6.41807
345 - 0 - 6.94063
346 - 0 - 7.6364
347 - 0 - 7.68306
348 - 0 - 7.80079
349 - 0 - 23.64907
350 - 0 - 23.87398
351 - 0 - 23.92424
352 - 0 - 23.99896
353 - 0 - 24.01471
354 - 0 - 24.03936
355 - 0 - 24.09391
356 - 0 - 24.11258
357 - 0 - 24.14701
358 - 0 - 48.14333
359 - 0 - 289.84397
360 - 0 - 289.8885
361 - 0 - 290.03324102
362 - 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 -0.07404  
2 C -0.20634  
3 C -0.40305  
4 C -0.57462  
5 H 0.20326  
6 H 0.21204  
7 H 0.19354  
8 C -0.18508  
9 C -0.19660  
10 C -0.19729  
11 C -0.19448  
12 C -0.18394  
13 H 0.21005  
14 H 0.20682  
15 H 0.20667  
16 H 0.20728  
17 H 0.20498  
18 H 0.21103  
19 H 0.20584  
20 Br -0.05900  
21 H 0.21293  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.998930277 - -10.043256620
2 C1 Val(2S) 0.876282354 - -0.144387219
3 C1 Ryd(3S) 0.000857871 - 0.970842178
4 C1 Ryd(4S) 0.000291268 - 1.882325507
5 C1 Ryd(5S) 0.000011208 - 21.146083499
6 C1 Val(2p) 1.063978717 - -0.080052301
7 C1 Ryd(4p) 0.006805479 - 1.115882000
8 C1 Ryd(3p) 0.000317999 - 0.766979264
9 C1 Ryd(5p) 0.000136445 - 3.529575660
10 C1 Val(2p) 1.015763011 - -0.114217347
11 C1 Ryd(4p) 0.003791140 - 0.583001390
12 C1 Ryd(3p) 0.000427144 - 0.579463183
13 C1 Ryd(5p) 0.000048302 - 2.737869995
14 C1 Val(2p) 1.095810020 - -0.074639360
15 C1 Ryd(4p) 0.004068743 - 0.964330789
16 C1 Ryd(3p) 0.000371010 - 0.801708685
17 C1 Ryd(5p) 0.000209305 - 3.567130604
18 C1 Ryd(3d) 0.000524166 - 1.191834992
19 C1 Ryd(4d) 0.000184543 - 3.552143011
20 C1 Ryd(3d) 0.000783978 - 1.975598595
21 C1 Ryd(4d) 0.000878917 - 3.750137666
22 C1 Ryd(3d) 0.000120725 - 1.165680599
23 C1 Ryd(4d) 0.000323119 - 3.458310949
24 C1 Ryd(3d) 0.001045552 - 1.544532566
25 C1 Ryd(4d) 0.000225379 - 3.629280257
26 C1 Ryd(3d) 0.001168931 - 2.093344800
27 C1 Ryd(4d) 0.000687485 - 3.589621011
28 C2 Cor(1S) 1.998935702 - -10.107060761
29 C2 Val(2S) 1.031758294 - -0.287460375
30 C2 Ryd(4S) 0.002162272 - 1.086619278
31 C2 Ryd(3S) 0.000799404 - 0.907501808
32 C2 Ryd(5S) 0.000006099 - 23.434574050
33 C2 Val(2p) 1.022703991 - -0.128619426
34 C2 Ryd(4p) 0.004371695 - 0.622534690
35 C2 Ryd(3p) 0.000450538 - 0.560499524
36 C2 Ryd(5p) 0.000094560 - 3.386068664
37 C2 Val(2p) 0.961003676 - -0.160761960
38 C2 Ryd(4p) 0.002942215 - 0.594804150
39 C2 Ryd(3p) 0.000874158 - 0.471669550
40 C2 Ryd(5p) 0.000085838 - 3.068533456
41 C2 Val(2p) 1.162656315 - -0.119671248
42 C2 Ryd(4p) 0.007115573 - 0.639657347
43 C2 Ryd(3p) 0.000592609 - 0.494069952
44 C2 Ryd(5p) 0.000100763 - 3.444298519
45 C2 Ryd(3d) 0.001754321 - 1.271989549
46 C2 Ryd(4d) 0.000196746 - 3.475719540
47 C2 Ryd(3d) 0.000870808 - 1.252124366
48 C2 Ryd(4d) 0.000212277 - 3.470304017
49 C2 Ryd(3d) 0.001760640 - 1.242981106
50 C2 Ryd(4d) 0.000149289 - 3.371878541
51 C2 Ryd(3d) 0.002039282 - 1.397976040
52 C2 Ryd(4d) 0.000190133 - 3.618729383
53 C2 Ryd(3d) 0.002243099 - 1.379601071
54 C2 Ryd(4d) 0.000264737 - 3.636972710
55 C3 Cor(1S) 1.999206859 - -10.041690871
56 C3 Val(2S) 1.023684704 - -0.245771532
57 C3 Ryd(3S) 0.002211964 - 0.851927914
58 C3 Ryd(4S) 0.000356803 - 0.968529570
59 C3 Ryd(5S) 0.000002121 - 23.093754477
60 C3 Val(2p) 1.092952233 - -0.101529377
61 C3 Ryd(4p) 0.002885176 - 0.661447858
62 C3 Ryd(3p) 0.000520996 - 0.483883505
63 C3 Ryd(5p) 0.000167416 - 3.262614803
64 C3 Val(2p) 1.099569823 - -0.103738817
65 C3 Ryd(4p) 0.002566528 - 0.549903932
66 C3 Ryd(3p) 0.000447194 - 0.291497344
67 C3 Ryd(5p) 0.000125023 - 3.255666728
68 C3 Val(2p) 1.169630590 - -0.102433150
69 C3 Ryd(4p) 0.002339547 - 0.568186940
70 C3 Ryd(3p) 0.000309016 - 0.317784024
71 C3 Ryd(5p) 0.000058890 - 3.282244047
72 C3 Ryd(3d) 0.001260297 - 1.697919170
73 C3 Ryd(4d) 0.000239005 - 3.258364677
74 C3 Ryd(3d) 0.000641675 - 1.596586990
75 C3 Ryd(4d) 0.000162262 - 3.011238542
76 C3 Ryd(3d) 0.001117011 - 1.626918744
77 C3 Ryd(4d) 0.000213659 - 3.045759753
78 C3 Ryd(3d) 0.000684762 - 1.694135373
79 C3 Ryd(4d) 0.000158371 - 3.184448367
80 C3 Ryd(3d) 0.001402404 - 1.728051194
81 C3 Ryd(4d) 0.000132220 - 3.293323597
82 C4 Cor(1S) 1.999363844 - -10.024335626
83 C4 Val(2S) 1.084528190 - -0.253383571
84 C4 Ryd(3S) 0.000857404 - 0.650280173
85 C4 Ryd(4S) 0.000272020 - 0.818372881
86 C4 Ryd(5S) 0.000000683 - 23.338721422
87 C4 Val(2p) 1.081518245 - -0.089204207
88 C4 Ryd(4p) 0.001213851 - 0.528186237
89 C4 Ryd(3p) 0.000354777 - 0.248869534
90 C4 Ryd(5p) 0.000102610 - 3.116619663
91 C4 Val(2p) 1.206194900 - -0.095661747
92 C4 Ryd(4p) 0.002113924 - 0.592170739
93 C4 Ryd(3p) 0.000165677 - 0.268570807
94 C4 Ryd(5p) 0.000015043 - 3.195614268
95 C4 Val(2p) 1.191449690 - -0.093750862
96 C4 Ryd(4p) 0.001453712 - 0.556446085
97 C4 Ryd(3p) 0.000120106 - 0.257632447
98 C4 Ryd(5p) 0.000028805 - 3.190046838
99 C4 Ryd(3d) 0.001052846 - 1.878790805
100 C4 Ryd(4d) 0.000059225 - 2.926500716
101 C4 Ryd(3d) 0.000322960 - 1.736985935
102 C4 Ryd(4d) 0.000104162 - 2.729474338
103 C4 Ryd(3d) 0.000861614 - 1.762081080
104 C4 Ryd(4d) 0.000022995 - 2.798952493
105 C4 Ryd(3d) 0.000846797 - 1.854085109
106 C4 Ryd(4d) 0.000060793 - 2.898490115
107 C4 Ryd(3d) 0.001505735 - 1.916594515
108 C4 Ryd(4d) 0.000029385 - 2.982093632
109 H5 Val(1S) 0.795614489 - 0.031845059
110 H5 Ryd(2S) 0.000569236 - 0.666765648
111 H5 Ryd(3S) 0.000095196 - 2.109324102
112 H5 Ryd(2p) 0.000133456 - 2.143668696
113 H5 Ryd(2p) 0.000199036 - 2.560068744
114 H5 Ryd(2p) 0.000128048 - 2.151441829
115 H6 Val(1S) 0.786431758 - 0.043823743
116 H6 Ryd(2S) 0.000914513 - 0.854492694
117 H6 Ryd(3S) 0.000113464 - 1.962304232
118 H6 Ryd(2p) 0.000185591 - 2.413542860
119 H6 Ryd(2p) 0.000202476 - 2.434411849
120 H6 Ryd(2p) 0.000111780 - 2.012767255
121 H7 Val(1S) 0.804825971 - 0.026909352
122 H7 Ryd(2S) 0.001042591 - 0.734898152
123 H7 Ryd(3S) 0.000091106 - 2.083767067
124 H7 Ryd(2p) 0.000126107 - 2.061717816
125 H7 Ryd(2p) 0.000119827 - 1.988260289
126 H7 Ryd(2p) 0.000254215 - 2.771754461
127 C8 Cor(1S) 1.999033208 - -10.034673883
128 C8 Val(2S) 0.937739763 - -0.164493189
129 C8 Ryd(4S) 0.001225797 - 1.040304408
130 C8 Ryd(3S) 0.000132867 - 0.839611765
131 C8 Ryd(5S) 0.000016982 - 21.724230339
132 C8 Val(2p) 1.082633042 - -0.062726848
133 C8 Ryd(4p) 0.004296741 - 0.944833138
134 C8 Ryd(3p) 0.000569873 - 0.509191886
135 C8 Ryd(5p) 0.000167623 - 3.485777403
136 C8 Val(2p) 0.993208880 - -0.115916719
137 C8 Ryd(4p) 0.001191812 - 0.533672442
138 C8 Ryd(3p) 0.000438691 - 0.349488551
139 C8 Ryd(5p) 0.000039142 - 2.806389819
140 C8 Val(2p) 1.152914679 - -0.063678453
141 C8 Ryd(4p) 0.006004330 - 1.034641379
142 C8 Ryd(3p) 0.000338223 - 0.400414235
143 C8 Ryd(5p) 0.000101193 - 3.508285052
144 C8 Ryd(3d) 0.000291092 - 1.412484435
145 C8 Ryd(4d) 0.000144560 - 3.143109094
146 C8 Ryd(3d) 0.000876403 - 2.000029005
147 C8 Ryd(4d) 0.000731281 - 3.603663261
148 C8 Ryd(3d) 0.000328428 - 1.312995806
149 C8 Ryd(4d) 0.000057391 - 3.069789527
150 C8 Ryd(3d) 0.001170244 - 2.018804689
151 C8 Ryd(4d) 0.000113214 - 3.442685318
152 C8 Ryd(3d) 0.000830954 - 1.826720650
153 C8 Ryd(4d) 0.000482963 - 3.555297702
154 C9 Cor(1S) 1.999148831 - -10.036203638
155 C9 Val(2S) 0.948629189 - -0.171727628
156 C9 Ryd(3S) 0.001200196 - 1.312361253
157 C9 Ryd(4S) 0.000107983 - 1.393080583
158 C9 Ryd(5S) 0.000004043 - 20.716184051
159 C9 Val(2p) 1.098591770 - -0.058213331
160 C9 Ryd(4p) 0.005226139 - 0.926396212
161 C9 Ryd(3p) 0.000337416 - 0.456747260
162 C9 Ryd(5p) 0.000159545 - 3.373626865
163 C9 Val(2p) 0.996651254 - -0.114778172
164 C9 Ryd(4p) 0.001227153 - 0.521443660
165 C9 Ryd(3p) 0.000346826 - 0.315186612
166 C9 Ryd(5p) 0.000018327 - 2.765773018
167 C9 Val(2p) 1.133490089 - -0.061543403
168 C9 Ryd(4p) 0.006127812 - 1.002527486
169 C9 Ryd(3p) 0.000277479 - 0.413052847
170 C9 Ryd(5p) 0.000126499 - 3.410860956
171 C9 Ryd(3d) 0.000290129 - 1.457035492
172 C9 Ryd(4d) 0.000119431 - 3.020008092
173 C9 Ryd(3d) 0.000732954 - 2.232262894
174 C9 Ryd(4d) 0.000820837 - 3.564216221
175 C9 Ryd(3d) 0.000271006 - 1.403321646
176 C9 Ryd(4d) 0.000100020 - 2.973064538
177 C9 Ryd(3d) 0.001183539 - 1.946975531
178 C9 Ryd(4d) 0.000152424 - 3.311531678
179 C9 Ryd(3d) 0.000898580 - 1.945518316
180 C9 Ryd(4d) 0.000360680 - 3.444589457
181 C10 Cor(1S) 1.999146629 - -10.036344118
182 C10 Val(2S) 0.951282272 - -0.172693950
183 C10 Ryd(3S) 0.001192728 - 1.048565009
184 C10 Ryd(4S) 0.000105418 - 1.363595572
185 C10 Ryd(5S) 0.000009445 - 21.139860099
186 C10 Val(2p) 1.166630555 - -0.062492246
187 C10 Ryd(4p) 0.006621749 - 1.072056983
188 C10 Ryd(3p) 0.000264786 - 0.388816245
189 C10 Ryd(5p) 0.000055011 - 3.424395099
190 C10 Val(2p) 0.995517341 - -0.114653234
191 C10 Ryd(4p) 0.001348138 - 0.518285755
192 C10 Ryd(3p) 0.000321758 - 0.313054734
193 C10 Ryd(5p) 0.000019380 - 2.760121237
194 C10 Val(2p) 1.064640172 - -0.056650251
195 C10 Ryd(4p) 0.004556636 - 0.795267014
196 C10 Ryd(3p) 0.000475138 - 0.494556270
197 C10 Ryd(5p) 0.000205523 - 3.402092721
198 C10 Ryd(3d) 0.000373583 - 1.431402003
199 C10 Ryd(4d) 0.000065179 - 2.892449185
200 C10 Ryd(3d) 0.000770577 - 2.087616140
201 C10 Ryd(4d) 0.000416922 - 3.451372453
202 C10 Ryd(3d) 0.000195538 - 1.524362906
203 C10 Ryd(4d) 0.000136324 - 2.977188164
204 C10 Ryd(3d) 0.000990652 - 1.690530497
205 C10 Ryd(4d) 0.000327367 - 3.221041125
206 C10 Ryd(3d) 0.001059886 - 2.436749625
207 C10 Ryd(4d) 0.000560327 - 3.476804774
208 C11 Cor(1S) 1.999155703 - -10.036392818
209 C11 Val(2S) 0.949038215 - -0.171987494
210 C11 Ryd(4S) 0.001230334 - 1.303013796
211 C11 Ryd(3S) 0.000120503 - 1.289780546
212 C11 Ryd(5S) 0.000004152 - 20.771964305
213 C11 Val(2p) 1.075719848 - -0.056271657
214 C11 Ryd(4p) 0.004614201 - 0.850181311
215 C11 Ryd(3p) 0.000362353 - 0.520751327
216 C11 Ryd(5p) 0.000186325 - 3.386343421
217 C11 Val(2p) 0.993269112 - -0.114246776
218 C11 Ryd(4p) 0.001137444 - 0.522514035
219 C11 Ryd(3p) 0.000331220 - 0.314258405
220 C11 Ryd(5p) 0.000020583 - 2.776698730
221 C11 Val(2p) 1.157200231 - -0.062184124
222 C11 Ryd(4p) 0.006825653 - 1.074327357
223 C11 Ryd(3p) 0.000239411 - 0.367802475
224 C11 Ryd(5p) 0.000082130 - 3.417843600
225 C11 Ryd(3d) 0.000279178 - 1.485487936
226 C11 Ryd(4d) 0.000133034 - 3.066892616
227 C11 Ryd(3d) 0.000746246 - 2.116547929
228 C11 Ryd(4d) 0.000604308 - 3.544134232
229 C11 Ryd(3d) 0.000307987 - 1.364216205
230 C11 Ryd(4d) 0.000069016 - 2.968019571
231 C11 Ryd(3d) 0.001232836 - 2.085663943
232 C11 Ryd(4d) 0.000161710 - 3.346902252
233 C11 Ryd(3d) 0.000838591 - 1.871906075
234 C11 Ryd(4d) 0.000573191 - 3.473867720
235 C12 Cor(1S) 1.999029432 - -10.032884147
236 C12 Val(2S) 0.936640448 - -0.161821140
237 C12 Ryd(4S) 0.001324604 - 1.082714302
238 C12 Ryd(3S) 0.000142716 - 0.763991836
239 C12 Ryd(5S) 0.000016115 - 21.873229394
240 C12 Val(2p) 1.109276482 - -0.063385826
241 C12 Ryd(4p) 0.004833189 - 1.074512755
242 C12 Ryd(3p) 0.000367893 - 0.508406670
243 C12 Ryd(5p) 0.000136635 - 3.472019830
244 C12 Val(2p) 0.987636473 - -0.114515754
245 C12 Ryd(4p) 0.000953397 - 0.563917939
246 C12 Ryd(3p) 0.000419213 - 0.402592999
247 C12 Ryd(5p) 0.000034807 - 2.795871747
248 C12 Val(2p) 1.132291532 - -0.058498677
249 C12 Ryd(4p) 0.005348199 - 0.955551451
250 C12 Ryd(3p) 0.000334056 - 0.474298556
251 C12 Ryd(5p) 0.000111771 - 3.459735733
252 C12 Ryd(3d) 0.000310696 - 1.374920210
253 C12 Ryd(4d) 0.000130996 - 3.132419416
254 C12 Ryd(3d) 0.000769322 - 2.089102414
255 C12 Ryd(4d) 0.000869595 - 3.644170830
256 C12 Ryd(3d) 0.000320472 - 1.341132610
257 C12 Ryd(4d) 0.000071293 - 3.094090087
258 C12 Ryd(3d) 0.001130851 - 1.916261999
259 C12 Ryd(4d) 0.000101280 - 3.418733114
260 C12 Ryd(3d) 0.000996562 - 1.873399427
261 C12 Ryd(4d) 0.000340368 - 3.532719669
262 H13 Val(1S) 0.788091199 - 0.044809038
263 H13 Ryd(2S) 0.001022635 - 1.312793932
264 H13 Ryd(3S) 0.000139402 - 1.821986605
265 H13 Ryd(2p) 0.000182413 - 2.705963920
266 H13 Ryd(2p) 0.000205017 - 1.962170870
267 H13 Ryd(2p) 0.000306275 - 2.810740221
268 H14 Val(1S) 0.791780784 - 0.042033989
269 H14 Ryd(2S) 0.000574641 - 1.078301682
270 H14 Ryd(3S) 0.000154234 - 1.997198388
271 H14 Ryd(2p) 0.000102812 - 2.599188221
272 H14 Ryd(2p) 0.000200450 - 1.926963439
273 H14 Ryd(2p) 0.000369019 - 2.835229724
274 H15 Val(1S) 0.792071524 - 0.042727850
275 H15 Ryd(2S) 0.000442953 - 1.036604129
276 H15 Ryd(3S) 0.000151947 - 2.009705439
277 H15 Ryd(2p) 0.000401347 - 2.864456312
278 H15 Ryd(2p) 0.000207587 - 1.930885782
279 H15 Ryd(2p) 0.000057331 - 2.550982248
280 H16 Val(1S) 0.791342947 - 0.041691606
281 H16 Ryd(2S) 0.000552546 - 1.065144225
282 H16 Ryd(3S) 0.000154007 - 1.987409283
283 H16 Ryd(2p) 0.000181884 - 2.668490272
284 H16 Ryd(2p) 0.000206491 - 1.930596904
285 H16 Ryd(2p) 0.000285264 - 2.756031744
286 H17 Val(1S) 0.793229920 - 0.037667802
287 H17 Ryd(2S) 0.000976226 - 1.241361581
288 H17 Ryd(3S) 0.000135953 - 1.868353631
289 H17 Ryd(2p) 0.000097735 - 2.615425313
290 H17 Ryd(2p) 0.000187610 - 1.952922550
291 H17 Ryd(2p) 0.000391372 - 2.858149015
292 H18 Val(1S) 0.787160119 - 0.023850538
293 H18 Ryd(2S) 0.001167149 - 0.853854985
294 H18 Ryd(3S) 0.000121865 - 2.074557688
295 H18 Ryd(2p) 0.000177191 - 2.430649880
296 H18 Ryd(2p) 0.000232245 - 2.595541196
297 H18 Ryd(2p) 0.000111899 - 2.125911960
298 H19 Val(1S) 0.792233002 - 0.029625381
299 H19 Ryd(2S) 0.001240740 - 0.908191980
300 H19 Ryd(3S) 0.000122656 - 2.021452950
301 H19 Ryd(2p) 0.000150764 - 2.167141111
302 H19 Ryd(2p) 0.000118511 - 2.146799175
303 H19 Ryd(2p) 0.000295183 - 2.863883533
304 Br20 Cor(1S) 1.999999997 - -481.439197011
305 Br20 Cor(2S) 1.999999906 - -60.680248599
306 Br20 Cor(3S) 1.999862670 - -11.451158493
307 Br20 Val(4S) 1.903404694 - -1.014446591
308 Br20 Ryd(6S) 0.001368694 - 1.268318752
309 Br20 Ryd(5S) 0.000354831 - 0.348975505
310 Br20 Ryd(7S) 0.000004109 - 15.151378531
311 Br20 Ryd(8S) 0.000000059 - 100.012776526
312 Br20 Ryd(9S) 0.000000000 - 960.259490188
313 Br20 Cor(2p) 1.999999885 - -56.035942092
314 Br20 Cor(3p) 1.999968480 - -6.717380726
315 Br20 Val(4p) 1.776796100 - -0.270472855
316 Br20 Ryd(6p) 0.001202053 - 0.476473367
317 Br20 Ryd(5p) 0.000092729 - 0.287093655
318 Br20 Ryd(7p) 0.000012025 - 3.503460330
319 Br20 Ryd(8p) 0.000001547 - 11.077928646
320 Br20 Ryd(9p) 0.000000002 - 284.920994339
321 Br20 Cor(2p) 1.999999851 - -56.037531131
322 Br20 Cor(3p) 1.999935968 - -6.721565187
323 Br20 Val(4p) 1.435545070 - -0.250819976
324 Br20 Ryd(6p) 0.002041285 - 0.455601734
325 Br20 Ryd(5p) 0.000168412 - 0.240205422
326 Br20 Ryd(7p) 0.000012165 - 3.685877158
327 Br20 Ryd(8p) 0.000001574 - 11.014710900
328 Br20 Ryd(9p) 0.000000004 - 284.927130537
329 Br20 Cor(2p) 1.999999919 - -56.035295105
330 Br20 Cor(3p) 1.999980840 - -6.715712537
331 Br20 Val(4p) 1.933227148 - -0.280430761
332 Br20 Ryd(6p) 0.000852877 - 0.428468412
333 Br20 Ryd(5p) 0.000149825 - 0.278526770
334 Br20 Ryd(7p) 0.000009232 - 3.310353031
335 Br20 Ryd(8p) 0.000000886 - 11.107148762
336 Br20 Ryd(9p) 0.000000001 - 284.915098114
337 Br20 Cor(3d) 1.999861609 - -2.606639163
338 Br20 Ryd(4d) 0.001513254 - 1.023210543
339 Br20 Ryd(5d) 0.000068299 - 2.015769351
340 Br20 Ryd(6d) 0.000001541 - 6.178276297
341 Br20 Cor(3d) 1.999952175 - -2.600841934
342 Br20 Ryd(4d) 0.000250399 - 0.776950723
343 Br20 Ryd(5d) 0.000022626 - 1.873004000
344 Br20 Ryd(6d) 0.000000899 - 6.139437239
345 Br20 Cor(3d) 1.999930393 - -2.605004312
346 Br20 Ryd(4d) 0.000727791 - 0.896767524
347 Br20 Ryd(5d) 0.000018274 - 1.967710727
348 Br20 Ryd(6d) 0.000001568 - 6.144337148
349 Br20 Cor(3d) 1.999921624 - -2.606698740
350 Br20 Ryd(4d) 0.000952377 - 0.990808932
351 Br20 Ryd(5d) 0.000036926 - 2.040066465
352 Br20 Ryd(6d) 0.000001322 - 6.163720107
353 Br20 Cor(3d) 1.999929762 - -2.601646635
354 Br20 Ryd(4d) 0.000763785 - 0.819090375
355 Br20 Ryd(5d) 0.000055733 - 1.872950288
356 Br20 Ryd(6d) 0.000000538 - 6.152041039
357 H21 Val(1S) 0.784801972 - 0.032597693
358 H21 Ryd(2S) 0.001485512 - 0.902783270
359 H21 Ryd(3S) 0.000119429 - 2.106013805
360 H21 Ryd(2p) 0.000122113 - 2.276327621
361 H21 Ryd(2p) 0.000142400 - 2.104913730
362 H21 Ryd(2p) 0.000395993 - 2.885171367

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(31.51%)p2.17(68.44%)d0.00(0.05%) 1.006149207 - -0.121924332
2 BD(1)C2(C1) 2s(32.09%)p2.11(67.78%)d0.00(0.13%) 1.001206895 - -0.125881632
3 BD(1)C1(C8) 1s(34.32%)p1.91(65.61%)d0.00(0.07%) 1.016993655 - -0.081838176
4 BD(1)C8(C1) 8s(35.96%)p1.78(63.94%)d0.00(0.11%) 0.977766560 - -0.060678831
5 BD(2)C1(C8) 1s(0.01%)p1.00(99.96%)d0.00(0.03%) 1.013526917 - -0.114740665
6 BD(2)C8(C1) 8s(0.01%)p1.00(99.96%)d0.00(0.03%) 0.993196839 - -0.116942057
7 BD(1)C1(C12) 1s(34.06%)p1.93(65.87%)d0.00(0.07%) 1.017805153 - -0.084368106
8 BD(1)C12(C1) 12s(35.71%)p1.80(64.19%)d0.00(0.11%) 0.980426809 - -0.060068371
9 BD(1)C2(C3) 2s(31.09%)p2.21(68.83%)d0.00(0.09%) 1.027203103 - -0.149858817
10 BD(1)C3(C2) 3s(28.18%)p2.54(71.70%)d0.00(0.12%) 0.978240204 - -0.122755873
11 BD(1)C2(Br20) 2s(13.58%)p6.34(86.15%)d0.02(0.27%) 0.945608705 - -0.244720700
12 BD(1)Br20(C2) 20s(10.59%)p8.42(89.20%)d0.02(0.22%) 1.100864353 - -0.275752907
13 BD(1)C2(H21) 2s(23.39%)p3.27(76.51%)d0.00(0.10%) 1.212827678 - -0.159801287
14 BD(1)H21(C2) 21s(99.96%)p0.00(0.04%) 0.785113776 - 0.036082746
15 BD(1)C3(C4) 3s(28.58%)p2.50(71.34%)d0.00(0.08%) 1.024512582 - -0.130469287
16 BD(1)C4(C3) 4s(29.51%)p2.39(70.41%)d0.00(0.09%) 0.970628674 - -0.106960955
17 BD(1)C3(H18) 3s(21.24%)p3.70(78.65%)d0.01(0.11%) 1.190027886 - -0.141249917
18 BD(1)H18(C3) 18s(99.97%)p0.00(0.03%) 0.787374823 - 0.025997654
19 BD(1)C3(H19) 3s(22.10%)p3.52(77.80%)d0.00(0.10%) 1.200644192 - -0.142913400
20 BD(1)H19(C3) 19s(99.97%)p0.00(0.03%) 0.792466912 - 0.031986407
21 BD(1)C4(H5) 4s(23.25%)p3.30(76.65%)d0.00(0.09%) 1.196804889 - -0.135377489
22 BD(1)H5(C4) 5s(99.98%)p0.00(0.02%) 0.795816723 - 0.033086056
23 BD(1)C4(H6) 4s(23.97%)p3.17(75.93%)d0.00(0.10%) 1.210857268 - -0.138405945
24 BD(1)H6(C4) 6s(99.97%)p0.00(0.03%) 0.786643829 - 0.045753701
25 BD(1)C4(H7) 4s(23.29%)p3.29(76.61%)d0.00(0.10%) 1.191819585 - -0.137479440
26 BD(1)H7(C4) 7s(99.97%)p0.00(0.03%) 0.805040752 - 0.028697312
27 BD(1)C8(C9) 8s(35.82%)p1.79(64.08%)d0.00(0.10%) 1.002741755 - -0.073800247
28 BD(1)C9(C8) 9s(35.69%)p1.80(64.19%)d0.00(0.11%) 0.989951956 - -0.065345338
29 BD(1)C8(H17) 8s(28.08%)p2.56(71.88%)d0.00(0.04%) 1.199351016 - -0.139279316
30 BD(1)H17(C8) 17s(99.96%)p0.00(0.04%) 0.793601819 - 0.040198481
31 BD(1)C9(C10) 9s(35.83%)p1.79(64.06%)d0.00(0.11%) 0.999218152 - -0.069470079
32 BD(1)C10(C9) 10s(35.73%)p1.80(64.16%)d0.00(0.11%) 0.995740341 - -0.067217247
33 BD(2)C9(C10) 9s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.995111159 - -0.116568152
34 BD(2)C10(C9) 10s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.993253456 - -0.116611143
35 BD(1)C9(H16) 9s(28.35%)p2.53(71.60%)d0.00(0.04%) 1.201265718 - -0.137254741
36 BD(1)H16(C9) 16s(99.96%)p0.00(0.04%) 0.791698943 - 0.043784461
37 BD(1)C10(C11) 10s(35.62%)p1.80(64.27%)d0.00(0.11%) 0.996276623 - -0.068301447
38 BD(1)C11(C10) 11s(35.71%)p1.80(64.17%)d0.00(0.11%) 0.998931439 - -0.070493794
39 BD(1)C10(H15) 10s(28.52%)p2.50(71.43%)d0.00(0.04%) 1.201038730 - -0.136580678
40 BD(1)H15(C10) 15s(99.96%)p0.00(0.04%) 0.792432223 - 0.044751036
41 BD(1)C11(C12) 11s(35.89%)p1.78(63.99%)d0.00(0.11%) 0.990535442 - -0.064132919
42 BD(1)C12(C11) 12s(35.87%)p1.78(64.02%)d0.00(0.10%) 1.002561593 - -0.070185998
43 BD(2)C11(C12) 11s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.992761552 - -0.115925083
44 BD(2)C12(C11) 12s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.985451935 - -0.115143780
45 BD(1)C11(H14) 11s(28.26%)p2.54(71.69%)d0.00(0.04%) 1.201121837 - -0.136759248
46 BD(1)H14(C11) 14s(99.96%)p0.00(0.04%) 0.792139282 - 0.044127432
47 BD(1)C12(H13) 12s(28.28%)p2.53(71.68%)d0.00(0.04%) 1.203672591 - -0.136528574
48 BD(1)H13(C12) 13s(99.96%)p0.00(0.04%) 0.788455751 - 0.047359950
49 CR(1)C1 s(100.00%)p0.00(0.00%) 1.998929139 - -10.043309859
50 CR(1)C2 s(100.00%)p0.00(0.00%) 1.998934939 - -10.106928575
51 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999204250 - -10.041652101
52 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999361387 - -10.024166533
53 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999036407 - -10.034936362
54 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999151604 - -10.036445245
55 CR(1)C10 s(100.00%)p0.00(0.00%) 1.999149374 - -10.036605306
56 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999158314 - -10.036631003
57 CR(1)C12 s(100.00%)p0.00(0.00%) 1.999032394 - -10.033156010
58 CR(1)Br20 s(100.00%) 1.999999997 - -481.439196491
59 CR(2)Br20 s(100.00%) 1.999999906 - -60.680243328
60 CR(3)Br20 s(100.00%)p0.00(0.00%) 1.999861763 - -11.451308194
61 CR(4)Br20 s(0.00%)p1.00(100.00%) 1.999999885 - -56.035941842
62 CR(5)Br20 s(0.00%)p1.00(100.00%) 1.999968434 - -6.717343761
63 CR(6)Br20 s(0.00%)p1.00(100.00%) 1.999999851 - -56.037530998
64 CR(7)Br20 s(0.00%)p1.00(100.00%) 1.999935865 - -6.721502398
65 CR(8)Br20 s(0.00%)p1.00(100.00%) 1.999999919 - -56.035294918
66 CR(9)Br20 s(0.00%)p1.00(100.00%) 1.999980772 - -6.715729501
67 CR(10)Br20 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999862219 - -2.606639416
68 CR(11)Br20 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999952244 - -2.600842028
69 CR(12)Br20 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999930921 - -2.605004632
70 CR(13)Br20 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999922084 - -2.606699078
71 CR(14)Br20 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999929452 - -2.601646619
72 LP(1)Br20 s(88.32%)p0.13(11.68%)d0.00(0.00%) 1.996753498 - -0.956163294
73 LP(2)Br20 s(0.37%)p99.99(99.62%)d0.02(0.01%) 1.981411071 - -0.286258044
74 LP(3)Br20 s(0.82%)p99.99(99.18%)d0.01(0.01%) 1.975984343 - -0.287974644
75 RY*(1)C1 s(3.50%)p25.61(89.64%)d1.96(6.86%) 0.007545756 - 1.191119563
76 RY*(2)C1 s(0.28%)p99.99(94.27%)d19.46(5.45%) 0.004699851 - 0.923425453
77 RY*(3)C1 s(2.10%)p41.12(86.21%)d5.58(11.70%) 0.003597155 - 0.911795232
78 RY*(4)C1 s(12.68%)p2.64(33.45%)d4.25(53.87%) 0.001383007 - 2.185797300
79 RY*(5)C1 s(22.45%)p0.58(13.09%)d2.87(64.46%) 0.000911962 - 1.800239423
80 RY*(6)C1 s(16.54%)p2.01(33.17%)d3.04(50.29%) 0.000642948 - 1.640214647
81 RY*(7)C1 s(11.51%)p0.91(10.52%)d6.77(77.96%) 0.000510571 - 1.870878312
82 RY*(8)C1 s(27.10%)p0.30(8.05%)d2.39(64.85%) 0.000455461 - 2.329398681
83 RY*(9)C1 s(4.70%)p3.20(15.04%)d17.07(80.26%) 0.000284942 - 1.927853515
84 RY*(10)C1 s(13.55%)p3.83(51.97%)d2.54(34.47%) 0.000156849 - 1.678470337
85 RY*(11)C1 s(38.19%)p0.94(35.79%)d0.68(26.02%) 0.000122519 - 3.151745602
86 RY*(12)C1 s(11.55%)p4.67(53.95%)d2.99(34.49%) 0.000093205 - 3.622682826
87 RY*(13)C1 s(2.59%)p6.12(15.83%)d31.56(81.58%) 0.000066467 - 2.825913490
88 RY*(14)C1 s(20.55%)p3.01(61.92%)d0.85(17.53%) 0.000053534 - 1.649658651
89 RY*(15)C1 s(10.40%)p3.33(34.66%)d5.28(54.93%) 0.000035844 - 2.366937217
90 RY*(16)C1 s(2.77%)p9.44(26.17%)d25.64(71.06%) 0.000031279 - 3.477832745
91 RY*(17)C1 s(2.50%)p32.23(80.59%)d6.76(16.91%) 0.000025088 - 1.767745038
92 RY*(18)C1 s(0.40%)p78.16(31.60%)d99.99(67.99%) 0.000008599 - 2.665929208
93 RY*(19)C1 s(91.41%)p0.05(4.14%)d0.05(4.46%) 0.000002817 - 18.649496358
94 RY*(20)C1 s(3.64%)p0.87(3.15%)d25.64(93.21%) 0.000002823 - 3.418294198
95 RY*(21)C1 s(0.12%)p99.99(98.85%)d8.68(1.03%) 0.000005296 - 2.876742237
96 RY*(22)C1 s(1.57%)p11.52(18.06%)d51.27(80.37%) 0.000003039 - 1.653135458
97 RY*(1)C2 s(0.13%)p99.99(95.07%)d36.11(4.80%) 0.007208294 - 0.675501256
98 RY*(2)C2 s(2.31%)p37.64(86.98%)d4.63(10.71%) 0.004873641 - 0.658567235
99 RY*(3)C2 s(4.21%)p16.35(68.81%)d6.41(26.98%) 0.003188319 - 0.780413521
100 RY*(4)C2 s(28.26%)p1.23(34.68%)d1.31(37.06%) 0.002006905 - 1.139921151
101 RY*(5)C2 s(3.77%)p6.68(25.21%)d18.82(71.02%) 0.001072023 - 1.157519317
102 RY*(6)C2 s(7.34%)p2.56(18.79%)d10.06(73.87%) 0.000573236 - 1.148229910
103 RY*(7)C2 s(32.94%)p0.61(19.97%)d1.43(47.09%) 0.000423968 - 1.491618397
104 RY*(8)C2 s(2.78%)p14.24(39.59%)d20.73(57.63%) 0.000322185 - 1.340560681
105 RY*(9)C2 s(37.85%)p0.67(25.51%)d0.97(36.64%) 0.000248013 - 1.557554441
106 RY*(10)C2 s(0.48%)p99.99(53.82%)d94.30(45.69%) 0.000183908 - 1.629823527
107 RY*(11)C2 s(22.29%)p1.04(23.21%)d2.44(54.50%) 0.000141090 - 1.701701256
108 RY*(12)C2 s(12.60%)p2.63(33.11%)d4.31(54.29%) 0.000106547 - 1.757855122
109 RY*(13)C2 s(16.52%)p2.92(48.27%)d2.13(35.21%) 0.000075709 - 1.749573962
110 RY*(14)C2 s(7.38%)p7.68(56.72%)d4.86(35.90%) 0.000047241 - 2.542272433
111 RY*(15)C2 s(4.57%)p6.37(29.10%)d14.52(66.33%) 0.000031955 - 2.682687091
112 RY*(16)C2 s(1.26%)p3.96(5.00%)d74.33(93.74%) 0.000010807 - 3.471126988
113 RY*(17)C2 s(5.95%)p12.64(75.14%)d3.18(18.92%) 0.000009505 - 3.612140430
114 RY*(18)C2 s(11.84%)p5.46(64.66%)d1.99(23.50%) 0.000017169 - 2.792321575
115 RY*(19)C2 s(1.11%)p69.65(77.23%)d19.53(21.66%) 0.000005893 - 2.360370462
116 RY*(20)C2 s(91.75%)p0.07(6.53%)d0.02(1.72%) 0.000000934 - 21.935804560
117 RY*(21)C2 s(2.43%)p2.82(6.85%)d37.32(90.72%) 0.000002892 - 3.324969387
118 RY*(22)C2 s(2.09%)p3.11(6.49%)d43.83(91.42%) 0.000003481 - 3.302191852
119 RY*(1)C3 s(3.68%)p24.50(90.09%)d1.70(6.23%) 0.004023095 - 0.714043244
120 RY*(2)C3 s(8.35%)p9.80(81.87%)d1.17(9.78%) 0.002836927 - 0.952849678
121 RY*(3)C3 s(31.94%)p1.33(42.35%)d0.80(25.71%) 0.001064763 - 1.282510091
122 RY*(4)C3 s(14.43%)p4.48(64.64%)d1.45(20.93%) 0.000649737 - 1.064193026
123 RY*(5)C3 s(17.12%)p4.00(68.54%)d0.84(14.34%) 0.000564134 - 1.181814018
124 RY*(6)C3 s(35.06%)p1.02(35.90%)d0.83(29.04%) 0.000403342 - 1.438429707
125 RY*(7)C3 s(4.43%)p5.31(23.51%)d16.27(72.06%) 0.000267885 - 1.893342919
126 RY*(8)C3 s(19.31%)p2.24(43.34%)d1.93(37.34%) 0.000168271 - 1.345681020
127 RY*(9)C3 s(1.16%)p29.02(33.58%)d56.39(65.26%) 0.000147305 - 1.739744830
128 RY*(10)C3 s(7.82%)p4.46(34.94%)d7.32(57.24%) 0.000108167 - 1.749946723
129 RY*(11)C3 s(0.53%)p69.22(36.65%)d99.99(62.82%) 0.000063519 - 2.093653571
130 RY*(12)C3 s(21.32%)p2.25(48.07%)d1.44(30.61%) 0.000038275 - 1.812876178
131 RY*(13)C3 s(12.01%)p4.01(48.17%)d3.32(39.82%) 0.000042089 - 1.670400470
132 RY*(14)C3 s(98.97%)p0.01(0.93%)d0.00(0.10%) 0.000000276 - 22.983825484
133 RY*(15)C3 s(4.74%)p7.56(35.84%)d12.54(59.42%) 0.000005998 - 1.415353810
134 RY*(16)C3 s(0.46%)p25.53(11.80%)d99.99(87.73%) 0.000003833 - 1.926717910
135 RY*(17)C3 s(6.37%)p13.17(83.93%)d1.52(9.69%) 0.000007627 - 2.039200279
136 RY*(18)C3 s(0.19%)p45.09(8.43%)d99.99(91.38%) 0.000001783 - 3.109368694
137 RY*(19)C3 s(4.36%)p16.57(72.27%)d5.36(23.36%) 0.000003599 - 2.779418332
138 RY*(20)C3 s(4.55%)p2.68(12.20%)d18.28(83.24%) 0.000006942 - 2.653661866
139 RY*(21)C3 s(1.76%)p8.02(14.13%)d47.74(84.11%) 0.000005591 - 2.720627750
140 RY*(22)C3 s(1.32%)p7.06(9.31%)d67.73(89.37%) 0.000004277 - 3.140404782
141 RY*(1)C4 s(4.79%)p19.17(91.85%)d0.70(3.36%) 0.002864948 - 0.735278477
142 RY*(2)C4 s(0.25%)p99.99(82.42%)d69.64(17.33%) 0.000984461 - 1.014127953
143 RY*(3)C4 s(56.30%)p0.69(38.75%)d0.09(4.95%) 0.000565590 - 1.183720029
144 RY*(4)C4 s(21.69%)p2.99(64.74%)d0.63(13.57%) 0.000272984 - 0.791807712
145 RY*(5)C4 s(3.03%)p22.44(68.04%)d9.54(28.93%) 0.000196665 - 1.160785405
146 RY*(6)C4 s(8.52%)p1.21(10.28%)d9.53(81.20%) 0.000081236 - 1.004872002
147 RY*(7)C4 s(14.87%)p2.96(44.03%)d2.76(41.10%) 0.000086032 - 1.032870263
148 RY*(8)C4 s(2.69%)p13.61(36.64%)d22.53(60.66%) 0.000034663 - 1.204464742
149 RY*(9)C4 s(0.27%)p99.99(97.84%)d6.93(1.89%) 0.000002855 - 3.149346887
150 RY*(10)C4 s(3.99%)p19.91(79.51%)d4.13(16.50%) 0.000010954 - 1.297689613
151 RY*(11)C4 s(14.86%)p5.01(74.39%)d0.72(10.75%) 0.000004815 - 1.612639911
152 RY*(12)C4 s(2.16%)p44.10(95.27%)d1.19(2.57%) 0.000002712 - 2.952905660
153 RY*(13)C4 s(3.18%)p8.31(26.38%)d22.19(70.44%) 0.000004620 - 1.683371857
154 RY*(14)C4 s(17.20%)p1.19(20.48%)d3.62(62.32%) 0.000005583 - 2.075567264
155 RY*(15)C4 s(2.08%)p7.47(15.56%)d39.51(82.35%) 0.000004109 - 2.785948945
156 RY*(16)C4 s(99.61%)p0.00(0.35%)d0.00(0.04%) 0.000000060 - 23.257239856
157 RY*(17)C4 s(1.52%)p6.93(10.52%)d57.93(87.96%) 0.000001604 - 1.731484750
158 RY*(18)C4 s(0.33%)p10.08(3.37%)d99.99(96.30%) 0.000001143 - 2.790593447
159 RY*(19)C4 s(30.77%)p0.64(19.80%)d1.61(49.44%) 0.000009123 - 1.094984502
160 RY*(20)C4 s(10.06%)p0.76(7.63%)d8.18(82.31%) 0.000003127 - 2.961294516
161 RY*(21)C4 s(1.07%)p7.31(7.80%)d85.36(91.13%) 0.000004374 - 1.773915306
162 RY*(22)C4 s(0.74%)p6.42(4.75%)d99.99(94.51%) 0.000006531 - 2.936725088
163 RY*(1)H5 s(93.00%)p0.08(7.00%) 0.000609185 - 0.838071573
164 RY*(2)H5 s(51.37%)p0.95(48.63%) 0.000128928 - 2.042391155
165 RY*(3)H5 s(1.26%)p78.38(98.74%) 0.000106165 - 1.957317061
166 RY*(4)H5 s(49.30%)p1.03(50.70%) 0.000059759 - 2.149470482
167 RY*(5)H5 s(5.10%)p18.60(94.90%) 0.000018701 - 2.642777752
168 RY*(1)H6 s(98.17%)p0.02(1.83%) 0.000932386 - 0.897434406
169 RY*(2)H6 s(57.65%)p0.73(42.35%) 0.000137083 - 1.991535334
170 RY*(3)H6 s(0.79%)p99.99(99.21%) 0.000129605 - 2.058278016
171 RY*(4)H6 s(40.74%)p1.45(59.26%) 0.000081361 - 2.041592366
172 RY*(5)H6 s(2.68%)p36.31(97.32%) 0.000035318 - 2.686748810
173 RY*(1)H7 s(98.16%)p0.02(1.84%) 0.001062245 - 0.779065539
174 RY*(2)H7 s(37.10%)p1.70(62.90%) 0.000140478 - 2.015936517
175 RY*(3)H7 s(1.66%)p59.28(98.34%) 0.000111963 - 1.986731109
176 RY*(4)H7 s(61.36%)p0.63(38.64%) 0.000061732 - 2.153261115
177 RY*(5)H7 s(1.75%)p56.23(98.25%) 0.000042647 - 2.703615545
178 RY*(1)C8 s(0.12%)p99.99(91.48%)d71.08(8.41%) 0.006382196 - 1.287302984
179 RY*(2)C8 s(0.52%)p99.99(97.98%)d2.88(1.50%) 0.002258199 - 1.067339651
180 RY*(3)C8 s(28.05%)p0.55(15.40%)d2.02(56.55%) 0.001257235 - 1.622664173
181 RY*(4)C8 s(0.91%)p87.03(78.80%)d22.41(20.29%) 0.001102978 - 0.617268350
182 RY*(5)C8 s(28.38%)p1.71(48.58%)d0.81(23.04%) 0.000638838 - 1.466110478
183 RY*(6)C8 s(1.08%)p7.64(8.23%)d84.13(90.69%) 0.000411867 - 2.623020412
184 RY*(7)C8 s(12.79%)p3.88(49.66%)d2.94(37.55%) 0.000322059 - 1.620021955
185 RY*(8)C8 s(11.13%)p2.71(30.19%)d5.27(58.68%) 0.000198691 - 1.899625663
186 RY*(9)C8 s(49.51%)p0.39(19.21%)d0.63(31.28%) 0.000140016 - 1.483337600
187 RY*(10)C8 s(17.38%)p3.74(64.90%)d1.02(17.72%) 0.000069554 - 2.054326614
188 RY*(11)C8 s(20.82%)p0.95(19.74%)d2.85(59.43%) 0.000076191 - 1.771475664
189 RY*(12)C8 s(3.12%)p18.22(56.79%)d12.87(40.10%) 0.000038239 - 3.203381000
190 RY*(13)C8 s(2.40%)p14.61(35.03%)d26.10(62.57%) 0.000017121 - 1.601041075
191 RY*(14)C8 s(4.74%)p5.34(25.29%)d14.77(69.98%) 0.000015092 - 2.699884595
192 RY*(15)C8 s(17.48%)p3.48(60.84%)d1.24(21.69%) 0.000022433 - 1.298108196
193 RY*(16)C8 s(3.71%)p11.04(41.00%)d14.90(55.29%) 0.000008014 - 3.108096085
194 RY*(17)C8 s(3.77%)p4.21(15.88%)d21.30(80.34%) 0.000015696 - 3.464418621
195 RY*(18)C8 s(0.17%)p15.12(2.50%)d99.99(97.34%) 0.000000094 - 3.242492760
196 RY*(19)C8 s(0.53%)p99.99(72.43%)d51.33(27.04%) 0.000000821 - 2.132762216
197 RY*(20)C8 s(3.80%)p1.90(7.24%)d23.38(88.95%) 0.000000899 - 3.297965171
198 RY*(21)C8 s(4.33%)p11.78(50.98%)d10.33(44.70%) 0.000009506 - 2.206281929
199 RY*(22)C8 s(85.44%)p0.09(7.99%)d0.08(6.57%) 0.000001062 - 18.779642430
200 RY*(1)C9 s(0.25%)p99.99(89.22%)d42.74(10.53%) 0.006510456 - 1.253799730
201 RY*(2)C9 s(0.11%)p99.99(99.69%)d1.73(0.20%) 0.002180988 - 1.335203660
202 RY*(3)C9 s(0.27%)p99.99(80.78%)d69.45(18.95%) 0.000950915 - 0.442394997
203 RY*(4)C9 s(55.24%)p0.11(6.06%)d0.70(38.70%) 0.000753464 - 1.739347590
204 RY*(5)C9 s(1.48%)p27.69(41.11%)d38.66(57.40%) 0.000553609 - 1.741851570
205 RY*(6)C9 s(0.04%)p26.53(1.12%)d99.99(98.84%) 0.000375632 - 3.015618821
206 RY*(7)C9 s(48.98%)p0.28(13.66%)d0.76(37.37%) 0.000213636 - 2.044137742
207 RY*(8)C9 s(9.30%)p0.73(6.75%)d9.02(83.94%) 0.000116359 - 1.981052934
208 RY*(9)C9 s(40.97%)p0.58(23.94%)d0.86(35.08%) 0.000080651 - 1.661979443
209 RY*(10)C9 s(5.54%)p16.01(88.78%)d1.02(5.68%) 0.000066213 - 2.134127820
210 RY*(11)C9 s(3.07%)p11.10(34.05%)d20.49(62.88%) 0.000038652 - 2.802108053
211 RY*(12)C9 s(9.39%)p7.65(71.86%)d2.00(18.75%) 0.000010425 - 2.836805526
212 RY*(13)C9 s(0.61%)p21.87(13.36%)d99.99(86.03%) 0.000010568 - 1.259384323
213 RY*(14)C9 s(2.77%)p18.99(52.67%)d16.07(44.56%) 0.000003740 - 1.738295265
214 RY*(15)C9 s(0.34%)p99.99(95.99%)d10.68(3.67%) 0.000004385 - 0.484440193
215 RY*(16)C9 s(2.66%)p19.64(52.24%)d16.95(45.10%) 0.000012254 - 2.353736401
216 RY*(17)C9 s(1.14%)p3.18(3.63%)d83.48(95.23%) 0.000002051 - 2.101223442
217 RY*(18)C9 s(0.12%)p41.26(4.89%)d99.99(94.99%) 0.000003257 - 2.392707033
218 RY*(19)C9 s(13.15%)p0.46(5.99%)d6.15(80.85%) 0.000010332 - 3.050604167
219 RY*(20)C9 s(11.30%)p0.91(10.25%)d6.94(78.45%) 0.000001081 - 3.105764105
220 RY*(21)C9 s(0.24%)p99.99(99.33%)d1.77(0.43%) 0.000001530 - 2.786969019
221 RY*(22)C9 s(93.13%)p0.05(4.79%)d0.02(2.07%) 0.000001366 - 19.626830217
222 RY*(1)C10 s(1.26%)p70.96(89.69%)d7.16(9.05%) 0.006303258 - 1.274688088
223 RY*(2)C10 s(0.02%)p99.99(99.43%)d27.35(0.55%) 0.002168430 - 1.354523687
224 RY*(3)C10 s(0.39%)p99.99(80.98%)d47.71(18.63%) 0.001007277 - 0.438956759
225 RY*(4)C10 s(44.20%)p0.06(2.74%)d1.20(53.06%) 0.000802138 - 1.772543945
226 RY*(5)C10 s(0.04%)p99.99(52.88%)d99.99(47.08%) 0.000684780 - 1.363133382
227 RY*(6)C10 s(0.02%)p4.60(0.10%)d99.99(99.87%) 0.000362250 - 3.020312351
228 RY*(7)C10 s(63.70%)p0.15(9.38%)d0.42(26.92%) 0.000183377 - 2.048078908
229 RY*(8)C10 s(32.71%)p0.11(3.67%)d1.94(63.62%) 0.000133234 - 1.415704104
230 RY*(9)C10 s(1.43%)p54.12(77.47%)d14.74(21.10%) 0.000072043 - 2.511236950
231 RY*(10)C10 s(14.04%)p4.46(62.55%)d1.67(23.41%) 0.000049991 - 2.477302118
232 RY*(11)C10 s(19.82%)p1.94(38.46%)d2.10(41.72%) 0.000024928 - 2.963875228
233 RY*(12)C10 s(0.09%)p99.99(14.31%)d99.99(85.60%) 0.000025097 - 2.820334742
234 RY*(13)C10 s(0.08%)p99.99(17.40%)d99.99(82.52%) 0.000001391 - 1.307843078
235 RY*(14)C10 s(0.12%)p21.28(2.50%)d99.99(97.38%) 0.000000407 - 2.956066678
236 RY*(15)C10 s(0.09%)p99.99(99.32%)d6.20(0.59%) 0.000000236 - 2.785103286
237 RY*(16)C10 s(0.20%)p99.99(55.71%)d99.99(44.09%) 0.000002039 - 2.174608494
238 RY*(17)C10 s(10.46%)p6.55(68.51%)d2.01(21.04%) 0.000000885 - 2.561815472
239 RY*(18)C10 s(0.09%)p10.12(0.90%)d99.99(99.01%) 0.000000599 - 1.458918668
240 RY*(19)C10 s(86.80%)p0.14(11.97%)d0.01(1.22%) 0.000001410 - 18.509199601
241 RY*(20)C10 s(5.82%)p0.79(4.59%)d15.39(89.58%) 0.000002871 - 3.373266387
242 RY*(21)C10 s(0.14%)p99.99(99.75%)d0.79(0.11%) 0.000001514 - 0.431477517
243 RY*(22)C10 s(18.60%)p0.42(7.85%)d3.95(73.55%) 0.000002353 - 2.873676191
244 RY*(1)C11 s(0.27%)p99.99(89.36%)d38.78(10.38%) 0.006598725 - 1.244909971
245 RY*(2)C11 s(0.40%)p99.99(99.33%)d0.66(0.27%) 0.002183415 - 1.348728326
246 RY*(3)C11 s(0.78%)p99.99(79.98%)d24.79(19.24%) 0.000922524 - 0.478569935
247 RY*(4)C11 s(55.53%)p0.13(7.38%)d0.67(37.09%) 0.000746068 - 1.787008473
248 RY*(5)C11 s(2.05%)p18.78(38.45%)d29.06(59.50%) 0.000564373 - 1.757387468
249 RY*(6)C11 s(0.08%)p15.51(1.22%)d99.99(98.70%) 0.000377572 - 2.928720921
250 RY*(7)C11 s(49.97%)p0.21(10.74%)d0.79(39.29%) 0.000213645 - 2.016190675
251 RY*(8)C11 s(3.13%)p3.43(10.74%)d27.49(86.12%) 0.000119214 - 1.899067680
252 RY*(9)C11 s(51.19%)p0.33(16.64%)d0.63(32.17%) 0.000093479 - 1.314825996
253 RY*(10)C11 s(3.47%)p12.87(44.71%)d14.91(51.81%) 0.000041740 - 2.829017824
254 RY*(11)C11 s(1.95%)p43.64(84.93%)d6.74(13.13%) 0.000048057 - 2.614645732
255 RY*(12)C11 s(8.69%)p5.15(44.74%)d5.36(46.57%) 0.000024227 - 1.839678541
256 RY*(13)C11 s(0.07%)p99.99(98.56%)d20.23(1.37%) 0.000002813 - 2.825569396
257 RY*(14)C11 s(0.25%)p15.17(3.79%)d99.99(95.96%) 0.000006695 - 1.816292772
258 RY*(15)C11 s(94.83%)p0.02(1.55%)d0.04(3.63%) 0.000001714 - 20.000247029
259 RY*(16)C11 s(0.21%)p99.99(87.66%)d57.17(12.12%) 0.000005344 - 0.668166378
260 RY*(17)C11 s(2.40%)p5.94(14.23%)d34.81(83.38%) 0.000006673 - 1.828695168
261 RY*(18)C11 s(0.31%)p7.53(2.30%)d99.99(97.40%) 0.000001826 - 2.966720061
262 RY*(19)C11 s(11.99%)p6.76(81.09%)d0.58(6.92%) 0.000003624 - 2.156618803
263 RY*(20)C11 s(5.96%)p0.84(5.00%)d14.93(89.04%) 0.000002189 - 3.154541163
264 RY*(21)C11 s(1.52%)p30.83(46.86%)d33.96(51.62%) 0.000004119 - 1.565601434
265 RY*(22)C11 s(5.08%)p6.08(30.91%)d12.60(64.01%) 0.000006895 - 2.860773220
266 RY*(1)C12 s(0.20%)p99.99(91.15%)d43.36(8.65%) 0.006065220 - 1.305557395
267 RY*(2)C12 s(0.84%)p99.99(95.79%)d4.00(3.37%) 0.002666813 - 1.190798496
268 RY*(3)C12 s(24.73%)p1.76(43.46%)d1.29(31.81%) 0.001043945 - 1.063650751
269 RY*(4)C12 s(26.71%)p1.59(42.39%)d1.16(30.89%) 0.000915052 - 1.131158809
270 RY*(5)C12 s(6.02%)p7.52(45.27%)d8.09(48.71%) 0.000608991 - 1.850852959
271 RY*(6)C12 s(4.69%)p2.87(13.48%)d17.43(81.82%) 0.000399117 - 2.385188466
272 RY*(7)C12 s(19.60%)p0.99(19.50%)d3.11(60.90%) 0.000374986 - 1.569846669
273 RY*(8)C12 s(30.48%)p1.63(49.76%)d0.65(19.76%) 0.000219305 - 0.967413827
274 RY*(9)C12 s(20.09%)p1.43(28.72%)d2.55(51.19%) 0.000167998 - 1.875045316
275 RY*(10)C12 s(16.29%)p3.04(49.52%)d2.10(34.19%) 0.000108931 - 2.281477385
276 RY*(11)C12 s(4.54%)p16.27(73.96%)d4.73(21.50%) 0.000070254 - 1.781883978
277 RY*(12)C12 s(27.43%)p1.09(29.78%)d1.56(42.80%) 0.000045306 - 2.568182719
278 RY*(13)C12 s(3.69%)p5.18(19.13%)d20.90(77.18%) 0.000027452 - 2.505203856
279 RY*(14)C12 s(9.85%)p4.22(41.55%)d4.93(48.60%) 0.000024290 - 2.432828379
280 RY*(15)C12 s(3.14%)p10.90(34.18%)d19.99(62.69%) 0.000024379 - 2.690394154
281 RY*(16)C12 s(4.22%)p9.54(40.23%)d13.17(55.55%) 0.000007738 - 3.132388072
282 RY*(17)C12 s(0.96%)p21.99(21.07%)d81.40(77.98%) 0.000007066 - 1.487763730
283 RY*(18)C12 s(1.66%)p7.86(13.06%)d51.30(85.28%) 0.000005144 - 2.561751524
284 RY*(19)C12 s(0.35%)p99.99(97.02%)d7.55(2.63%) 0.000002924 - 2.718506156
285 RY*(20)C12 s(0.93%)p6.67(6.17%)d99.99(92.90%) 0.000001916 - 3.433426511
286 RY*(21)C12 s(4.90%)p7.07(34.66%)d12.33(60.44%) 0.000004350 - 2.483754182
287 RY*(22)C12 s(88.83%)p0.12(10.28%)d0.01(0.89%) 0.000001903 - 19.410696843
288 RY*(1)H13 s(98.87%)p0.01(1.13%) 0.001035129 - 1.329501562
289 RY*(2)H13 s(7.48%)p12.38(92.52%) 0.000206503 - 1.942255157
290 RY*(3)H13 s(76.82%)p0.30(23.18%) 0.000152357 - 2.129832091
291 RY*(4)H13 s(0.60%)p99.99(99.40%) 0.000046464 - 2.663134882
292 RY*(5)H13 s(16.28%)p5.14(83.72%) 0.000050736 - 2.546380943
293 RY*(1)H14 s(98.85%)p0.01(1.15%) 0.000581079 - 1.150069172
294 RY*(2)H14 s(1.61%)p61.13(98.39%) 0.000203496 - 1.917400301
295 RY*(3)H14 s(90.02%)p0.11(9.98%) 0.000164985 - 2.157239869
296 RY*(4)H14 s(0.96%)p99.99(99.04%) 0.000055485 - 2.553808227
297 RY*(5)H14 s(8.60%)p10.63(91.40%) 0.000037614 - 2.656270442
298 RY*(1)H15 s(97.70%)p0.02(2.30%) 0.000452390 - 1.160876271
299 RY*(2)H15 s(0.08%)p99.99(99.92%) 0.000204034 - 1.913068067
300 RY*(3)H15 s(94.39%)p0.06(5.61%) 0.000159905 - 2.138125734
301 RY*(4)H15 s(0.03%)p99.99(99.97%) 0.000050513 - 2.545036817
302 RY*(5)H15 s(7.84%)p11.76(92.16%) 0.000033624 - 2.633503834
303 RY*(1)H16 s(99.02%)p0.01(0.98%) 0.000557799 - 1.131686694
304 RY*(2)H16 s(0.20%)p99.99(99.80%) 0.000205102 - 1.914059726
305 RY*(3)H16 s(91.23%)p0.10(8.77%) 0.000165467 - 2.155674652
306 RY*(4)H16 s(2.40%)p40.62(97.60%) 0.000047524 - 2.608671788
307 RY*(5)H16 s(7.18%)p12.92(92.82%) 0.000048304 - 2.595486714
308 RY*(1)H17 s(99.79%)p0.00(0.21%) 0.000979853 - 1.224000550
309 RY*(2)H17 s(0.74%)p99.99(99.26%) 0.000191243 - 1.947179914
310 RY*(3)H17 s(85.39%)p0.17(14.61%) 0.000149994 - 2.138365307
311 RY*(4)H17 s(0.85%)p99.99(99.15%) 0.000043293 - 2.602104479
312 RY*(5)H17 s(13.27%)p6.53(86.73%) 0.000052614 - 2.622031160
313 RY*(1)H18 s(97.09%)p0.03(2.91%) 0.001204469 - 0.918761446
314 RY*(2)H18 s(56.63%)p0.77(43.37%) 0.000173853 - 2.019165236
315 RY*(3)H18 s(0.61%)p99.99(99.39%) 0.000127752 - 2.215622120
316 RY*(4)H18 s(42.77%)p1.34(57.23%) 0.000054630 - 2.117673264
317 RY*(5)H18 s(2.93%)p33.17(97.07%) 0.000034940 - 2.807146527
318 RY*(1)H19 s(97.19%)p0.03(2.81%) 0.001279280 - 0.954814093
319 RY*(2)H19 s(56.86%)p0.76(43.14%) 0.000168413 - 2.015657037
320 RY*(3)H19 s(0.66%)p99.99(99.34%) 0.000144280 - 2.219333296
321 RY*(4)H19 s(43.70%)p1.29(56.30%) 0.000063065 - 2.121104318
322 RY*(5)H19 s(1.62%)p60.80(98.38%) 0.000038905 - 2.794198979
323 RY*(1)Br20 s(4.03%)p12.63(50.84%)d11.21(45.13%) 0.001376811 - 0.619122983
324 RY*(2)Br20 s(17.99%)p2.32(41.76%)d2.24(40.25%) 0.001252642 - 0.610395278
325 RY*(3)Br20 s(5.25%)p9.85(51.71%)d8.20(43.04%) 0.001098278 - 0.654781264
326 RY*(4)Br20 s(28.53%)p0.34(9.64%)d2.17(61.83%) 0.000382952 - 0.532527172
327 RY*(5)Br20 s(18.53%)p2.00(37.15%)d2.39(44.33%) 0.000194614 - 0.538021336
328 RY*(6)Br20 s(8.96%)p3.41(30.58%)d6.75(60.46%) 0.000112954 - 0.613611702
329 RY*(7)Br20 s(3.17%)p22.85(72.45%)d7.69(24.38%) 0.000077913 - 0.389433035
330 RY*(8)Br20 s(8.10%)p8.04(65.11%)d3.31(26.79%) 0.000036273 - 0.853291509
331 RY*(9)Br20 s(5.17%)p11.79(61.01%)d6.54(33.82%) 0.000039992 - 0.906473876
332 RY*(10)Br20 s(10.13%)p4.01(40.65%)d4.86(49.22%) 0.000021353 - 0.944546515
333 RY*(11)Br20 s(7.75%)p4.62(35.81%)d7.29(56.44%) 0.000010184 - 0.968824656
334 RY*(12)Br20 s(20.80%)p2.90(60.30%)d0.91(18.90%) 0.000008308 - 0.475395307
335 RY*(13)Br20 s(0.07%)p99.99(86.77%)d99.99(13.16%) 0.000005775 - 3.586151467
336 RY*(14)Br20 s(0.03%)p99.99(98.93%)d30.04(1.03%) 0.000000733 - 11.089170046
337 RY*(15)Br20 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000002 - 284.914945205
338 RY*(16)Br20 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 960.277851644
339 RY*(17)Br20 s(58.25%)p0.43(25.03%)d0.29(16.72%) 0.000005009 - 1.186945050
340 RY*(18)Br20 s(0.29%)p99.99(96.01%)d12.98(3.71%) 0.000003810 - 3.165143367
341 RY*(19)Br20 s(0.04%)p99.99(99.86%)d2.39(0.10%) 0.000000306 - 11.058801809
342 RY*(20)Br20 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 284.906920451
343 RY*(21)Br20 s(98.24%)p0.00(0.48%)d0.01(1.28%) 0.000001681 - 14.842324666
344 RY*(22)Br20 s(1.49%)p7.28(10.83%)d58.98(87.69%) 0.000003260 - 1.920163927
345 RY*(23)Br20 s(0.06%)p2.65(0.15%)d99.99(99.79%) 0.000000531 - 6.125216897
346 RY*(24)Br20 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 284.909489518
347 RY*(25)Br20 s(0.57%)p22.32(12.64%)d99.99(86.79%) 0.000002123 - 1.754575098
348 RY*(26)Br20 s(0.01%)p1.00(0.11%)d99.99(99.88%) 0.000000172 - 6.076781869
349 RY*(27)Br20 s(1.35%)p70.85(95.55%)d2.30(3.10%) 0.000005725 - 3.437272913
350 RY*(28)Br20 s(0.60%)p7.07(4.27%)d99.99(95.13%) 0.000000566 - 1.957604887
351 RY*(29)Br20 s(0.01%)p1.00(0.08%)d99.99(99.91%) 0.000000219 - 6.153063117
352 RY*(30)Br20 s(0.12%)p99.99(99.59%)d2.35(0.29%) 0.000000589 - 11.134463974
353 RY*(31)Br20 s(0.02%)p99.99(7.98%)d99.99(92.00%) 0.000002694 - 1.907020212
354 RY*(32)Br20 s(0.02%)p4.94(0.10%)d99.99(99.88%) 0.000000371 - 6.136287064
355 RY*(33)Br20 s(99.84%)p0.00(0.07%)d0.00(0.09%) 0.000000029 - 100.023827956
356 RY*(34)Br20 s(0.47%)p10.16(4.81%)d99.99(94.71%) 0.000001064 - 1.914203490
357 RY*(35)Br20 s(0.01%)p1.00(0.06%)d99.99(99.93%) 0.000000218 - 6.129542418
358 RY*(1)H21 s(98.89%)p0.01(1.11%) 0.001517610 - 0.932633420
359 RY*(2)H21 s(37.77%)p1.65(62.23%) 0.000180694 - 2.209584183
360 RY*(3)H21 s(2.34%)p41.71(97.66%) 0.000108487 - 2.274888719
361 RY*(4)H21 s(45.09%)p1.22(54.91%) 0.000091248 - 2.287649763
362 RY*(5)H21 s(15.95%)p5.27(84.05%) 0.000055605 - 2.566968655

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.977586888 - -0.665460367
2 BD(1)C1-C8 3, 4 1.970694722 - -0.701623466
3 BD(2)C1-C8 5, 6 1.651304987 - -0.258081223
4 BD(1)C1-C12 7, 8 1.971514860 - -0.699798264
5 BD(1)C2-C3 9, 10 1.981255888 - -0.643842179
6 BD(1)C2-Br20 11, 12 1.969813713 - -0.546225134
7 BD(1)C2-H21 13, 14 1.976152956 - -0.525332029
8 BD(1)C3-C4 15, 16 1.988171999 - -0.616358451
9 BD(1)C3-H18 17, 18 1.959137065 - -0.495700776
10 BD(1)C3-H19 19, 20 1.975716271 - -0.501234869
11 BD(1)C4-H5 21, 22 1.987607900 - -0.499725089
12 BD(1)C4-H6 23, 24 1.988268193 - -0.498978264
13 BD(1)C4-H7 25, 26 1.988751894 - -0.500762637
14 BD(1)C8-C9 27, 28 1.977613086 - -0.704189267
15 BD(1)C8-H17 29, 30 1.978355022 - -0.522224425
16 BD(1)C9-C10 31, 32 1.978784388 - -0.705223157
17 BD(2)C9-C10 33, 34 1.663722057 - -0.257737337
18 BD(1)C9-H16 35, 36 1.979131636 - -0.521641292
19 BD(1)C10-C11 37, 38 1.978882490 - -0.702932717
20 BD(1)C10-H15 39, 40 1.979487431 - -0.522131675
21 BD(1)C11-C12 41, 42 1.978135707 - -0.705280287
22 BD(2)C11-C12 43, 44 1.668033309 - -0.257636881
23 BD(1)C11-H14 45, 46 1.979297619 - -0.520648204
24 BD(1)C12-H13 47, 48 1.977705295 - -0.520675884
25 CR(1)C1 49 1.998929139 - -10.043309859
26 CR(1)C2 50 1.998934939 - -10.106928575
27 CR(1)C3 51 1.999204250 - -10.041652101
28 CR(1)C4 52 1.999361387 - -10.024166533
29 CR(1)C8 53 1.999036407 - -10.034936362
30 CR(1)C9 54 1.999151604 - -10.036445245
31 CR(1)C10 55 1.999149374 - -10.036605306
32 CR(1)C11 56 1.999158314 - -10.036631003
33 CR(1)C12 57 1.999032394 - -10.033156010
34 CR(1)Br20 58 1.999999997 - -481.439196491
35 CR(2)Br20 59 1.999999906 - -60.680243328
36 CR(3)Br20 60 1.999861762 - -11.451308187
37 CR(4)Br20 61 1.999999885 - -56.035941842
38 CR(5)Br20 62 1.999968434 - -6.717343761
39 CR(6)Br20 63 1.999999851 - -56.037530998
40 CR(7)Br20 64 1.999935865 - -6.721502398
41 CR(8)Br20 65 1.999999919 - -56.035294918
42 CR(9)Br20 66 1.999980772 - -6.715729501
43 CR(10)Br20 67 1.999862219 - -2.606639416
44 CR(11)Br20 68 1.999952244 - -2.600842028
45 CR(12)Br20 69 1.999930921 - -2.605004632
46 CR(13)Br20 70 1.999922084 - -2.606699078
47 CR(14)Br20 71 1.999929452 - -2.601646619
48 LP(1)Br20 72 1.996753498 - -0.956163294
49 LP(2)Br20 73 1.981411071 - -0.286258044
50 LP(3)Br20 74 1.975984343 - -0.287974644
51 RY*(1)C1 75 0.007545756 - 1.191119563
52 RY*(2)C1 76 0.004699851 - 0.923425453
53 RY*(3)C1 77 0.003597155 - 0.911795232
54 RY*(4)C1 78 0.001383007 - 2.185797300
55 RY*(5)C1 79 0.000911962 - 1.800239423
56 RY*(6)C1 80 0.000642948 - 1.640214647
57 RY*(7)C1 81 0.000510571 - 1.870878312
58 RY*(8)C1 82 0.000455461 - 2.329398681
59 RY*(9)C1 83 0.000284942 - 1.927853515
60 RY*(10)C1 84 0.000156849 - 1.678470337
61 RY*(11)C1 85 0.000122519 - 3.151745602
62 RY*(12)C1 86 0.000093205 - 3.622682826
63 RY*(13)C1 87 0.000066467 - 2.825913490
64 RY*(14)C1 88 0.000053534 - 1.649658651
65 RY*(15)C1 89 0.000035844 - 2.366937217
66 RY*(16)C1 90 0.000031279 - 3.477832745
67 RY*(17)C1 91 0.000025088 - 1.767745038
68 RY*(18)C1 92 0.000008599 - 2.665929208
69 RY*(19)C1 93 0.000002817 - 18.649496358
70 RY*(20)C1 94 0.000002823 - 3.418294198
71 RY*(21)C1 95 0.000005296 - 2.876742237
72 RY*(22)C1 96 0.000003039 - 1.653135458
73 RY*(1)C2 97 0.007208294 - 0.675501256
74 RY*(2)C2 98 0.004873641 - 0.658567235
75 RY*(3)C2 99 0.003188319 - 0.780413521
76 RY*(4)C2 100 0.002006905 - 1.139921151
77 RY*(5)C2 101 0.001072023 - 1.157519317
78 RY*(6)C2 102 0.000573236 - 1.148229910
79 RY*(7)C2 103 0.000423968 - 1.491618397
80 RY*(8)C2 104 0.000322185 - 1.340560681
81 RY*(9)C2 105 0.000248013 - 1.557554441
82 RY*(10)C2 106 0.000183908 - 1.629823527
83 RY*(11)C2 107 0.000141090 - 1.701701256
84 RY*(12)C2 108 0.000106547 - 1.757855122
85 RY*(13)C2 109 0.000075709 - 1.749573962
86 RY*(14)C2 110 0.000047241 - 2.542272433
87 RY*(15)C2 111 0.000031955 - 2.682687091
88 RY*(16)C2 112 0.000010807 - 3.471126988
89 RY*(17)C2 113 0.000009505 - 3.612140430
90 RY*(18)C2 114 0.000017169 - 2.792321575
91 RY*(19)C2 115 0.000005893 - 2.360370462
92 RY*(20)C2 116 0.000000934 - 21.935804560
93 RY*(21)C2 117 0.000002892 - 3.324969387
94 RY*(22)C2 118 0.000003481 - 3.302191852
95 RY*(1)C3 119 0.004023095 - 0.714043244
96 RY*(2)C3 120 0.002836927 - 0.952849678
97 RY*(3)C3 121 0.001064763 - 1.282510091
98 RY*(4)C3 122 0.000649737 - 1.064193026
99 RY*(5)C3 123 0.000564134 - 1.181814018
100 RY*(6)C3 124 0.000403342 - 1.438429707
101 RY*(7)C3 125 0.000267885 - 1.893342919
102 RY*(8)C3 126 0.000168271 - 1.345681020
103 RY*(9)C3 127 0.000147305 - 1.739744830
104 RY*(10)C3 128 0.000108167 - 1.749946723
105 RY*(11)C3 129 0.000063519 - 2.093653571
106 RY*(12)C3 130 0.000038275 - 1.812876178
107 RY*(13)C3 131 0.000042089 - 1.670400470
108 RY*(14)C3 132 0.000000276 - 22.983825484
109 RY*(15)C3 133 0.000005998 - 1.415353810
110 RY*(16)C3 134 0.000003833 - 1.926717910
111 RY*(17)C3 135 0.000007627 - 2.039200279
112 RY*(18)C3 136 0.000001783 - 3.109368694
113 RY*(19)C3 137 0.000003599 - 2.779418332
114 RY*(20)C3 138 0.000006942 - 2.653661866
115 RY*(21)C3 139 0.000005591 - 2.720627750
116 RY*(22)C3 140 0.000004277 - 3.140404782
117 RY*(1)C4 141 0.002864948 - 0.735278477
118 RY*(2)C4 142 0.000984461 - 1.014127953
119 RY*(3)C4 143 0.000565590 - 1.183720029
120 RY*(4)C4 144 0.000272984 - 0.791807712
121 RY*(5)C4 145 0.000196665 - 1.160785405
122 RY*(6)C4 146 0.000081236 - 1.004872002
123 RY*(7)C4 147 0.000086032 - 1.032870263
124 RY*(8)C4 148 0.000034663 - 1.204464742
125 RY*(9)C4 149 0.000002855 - 3.149346887
126 RY*(10)C4 150 0.000010954 - 1.297689613
127 RY*(11)C4 151 0.000004815 - 1.612639911
128 RY*(12)C4 152 0.000002712 - 2.952905660
129 RY*(13)C4 153 0.000004620 - 1.683371857
130 RY*(14)C4 154 0.000005583 - 2.075567264
131 RY*(15)C4 155 0.000004109 - 2.785948945
132 RY*(16)C4 156 0.000000060 - 23.257239856
133 RY*(17)C4 157 0.000001604 - 1.731484750
134 RY*(18)C4 158 0.000001143 - 2.790593447
135 RY*(19)C4 159 0.000009123 - 1.094984502
136 RY*(20)C4 160 0.000003127 - 2.961294516
137 RY*(21)C4 161 0.000004374 - 1.773915306
138 RY*(22)C4 162 0.000006531 - 2.936725088
139 RY*(1)H5 163 0.000609185 - 0.838071573
140 RY*(2)H5 164 0.000128928 - 2.042391155
141 RY*(3)H5 165 0.000106165 - 1.957317061
142 RY*(4)H5 166 0.000059759 - 2.149470482
143 RY*(5)H5 167 0.000018701 - 2.642777752
144 RY*(1)H6 168 0.000932386 - 0.897434406
145 RY*(2)H6 169 0.000137083 - 1.991535334
146 RY*(3)H6 170 0.000129605 - 2.058278016
147 RY*(4)H6 171 0.000081361 - 2.041592366
148 RY*(5)H6 172 0.000035318 - 2.686748810
149 RY*(1)H7 173 0.001062245 - 0.779065539
150 RY*(2)H7 174 0.000140478 - 2.015936517
151 RY*(3)H7 175 0.000111963 - 1.986731109
152 RY*(4)H7 176 0.000061732 - 2.153261115
153 RY*(5)H7 177 0.000042647 - 2.703615545
154 RY*(1)C8 178 0.006382196 - 1.287302984
155 RY*(2)C8 179 0.002258199 - 1.067339651
156 RY*(3)C8 180 0.001257235 - 1.622664173
157 RY*(4)C8 181 0.001102978 - 0.617268350
158 RY*(5)C8 182 0.000638838 - 1.466110478
159 RY*(6)C8 183 0.000411867 - 2.623020412
160 RY*(7)C8 184 0.000322059 - 1.620021955
161 RY*(8)C8 185 0.000198691 - 1.899625663
162 RY*(9)C8 186 0.000140016 - 1.483337600
163 RY*(10)C8 187 0.000069554 - 2.054326614
164 RY*(11)C8 188 0.000076191 - 1.771475664
165 RY*(12)C8 189 0.000038239 - 3.203381000
166 RY*(13)C8 190 0.000017121 - 1.601041075
167 RY*(14)C8 191 0.000015092 - 2.699884595
168 RY*(15)C8 192 0.000022433 - 1.298108196
169 RY*(16)C8 193 0.000008014 - 3.108096085
170 RY*(17)C8 194 0.000015696 - 3.464418621
171 RY*(18)C8 195 0.000000094 - 3.242492760
172 RY*(19)C8 196 0.000000821 - 2.132762216
173 RY*(20)C8 197 0.000000899 - 3.297965171
174 RY*(21)C8 198 0.000009506 - 2.206281929
175 RY*(22)C8 199 0.000001062 - 18.779642430
176 RY*(1)C9 200 0.006510456 - 1.253799730
177 RY*(2)C9 201 0.002180988 - 1.335203660
178 RY*(3)C9 202 0.000950915 - 0.442394997
179 RY*(4)C9 203 0.000753464 - 1.739347590
180 RY*(5)C9 204 0.000553609 - 1.741851570
181 RY*(6)C9 205 0.000375632 - 3.015618821
182 RY*(7)C9 206 0.000213636 - 2.044137742
183 RY*(8)C9 207 0.000116359 - 1.981052934
184 RY*(9)C9 208 0.000080651 - 1.661979443
185 RY*(10)C9 209 0.000066213 - 2.134127820
186 RY*(11)C9 210 0.000038652 - 2.802108053
187 RY*(12)C9 211 0.000010425 - 2.836805526
188 RY*(13)C9 212 0.000010568 - 1.259384323
189 RY*(14)C9 213 0.000003740 - 1.738295265
190 RY*(15)C9 214 0.000004385 - 0.484440193
191 RY*(16)C9 215 0.000012254 - 2.353736401
192 RY*(17)C9 216 0.000002051 - 2.101223442
193 RY*(18)C9 217 0.000003257 - 2.392707033
194 RY*(19)C9 218 0.000010332 - 3.050604167
195 RY*(20)C9 219 0.000001081 - 3.105764105
196 RY*(21)C9 220 0.000001530 - 2.786969019
197 RY*(22)C9 221 0.000001366 - 19.626830217
198 RY*(1)C10 222 0.006303258 - 1.274688088
199 RY*(2)C10 223 0.002168430 - 1.354523687
200 RY*(3)C10 224 0.001007277 - 0.438956759
201 RY*(4)C10 225 0.000802138 - 1.772543945
202 RY*(5)C10 226 0.000684780 - 1.363133382
203 RY*(6)C10 227 0.000362250 - 3.020312351
204 RY*(7)C10 228 0.000183377 - 2.048078908
205 RY*(8)C10 229 0.000133234 - 1.415704104
206 RY*(9)C10 230 0.000072043 - 2.511236950
207 RY*(10)C10 231 0.000049991 - 2.477302118
208 RY*(11)C10 232 0.000024928 - 2.963875228
209 RY*(12)C10 233 0.000025097 - 2.820334742
210 RY*(13)C10 234 0.000001391 - 1.307843078
211 RY*(14)C10 235 0.000000407 - 2.956066678
212 RY*(15)C10 236 0.000000236 - 2.785103286
213 RY*(16)C10 237 0.000002039 - 2.174608494
214 RY*(17)C10 238 0.000000885 - 2.561815472
215 RY*(18)C10 239 0.000000599 - 1.458918668
216 RY*(19)C10 240 0.000001410 - 18.509199601
217 RY*(20)C10 241 0.000002871 - 3.373266387
218 RY*(21)C10 242 0.000001514 - 0.431477517
219 RY*(22)C10 243 0.000002353 - 2.873676191
220 RY*(1)C11 244 0.006598725 - 1.244909971
221 RY*(2)C11 245 0.002183415 - 1.348728326
222 RY*(3)C11 246 0.000922524 - 0.478569935
223 RY*(4)C11 247 0.000746068 - 1.787008473
224 RY*(5)C11 248 0.000564373 - 1.757387468
225 RY*(6)C11 249 0.000377572 - 2.928720921
226 RY*(7)C11 250 0.000213645 - 2.016190675
227 RY*(8)C11 251 0.000119214 - 1.899067680
228 RY*(9)C11 252 0.000093479 - 1.314825996
229 RY*(10)C11 253 0.000041740 - 2.829017824
230 RY*(11)C11 254 0.000048057 - 2.614645732
231 RY*(12)C11 255 0.000024227 - 1.839678541
232 RY*(13)C11 256 0.000002813 - 2.825569396
233 RY*(14)C11 257 0.000006695 - 1.816292772
234 RY*(15)C11 258 0.000001714 - 20.000247029
235 RY*(16)C11 259 0.000005344 - 0.668166378
236 RY*(17)C11 260 0.000006673 - 1.828695168
237 RY*(18)C11 261 0.000001826 - 2.966720061
238 RY*(19)C11 262 0.000003624 - 2.156618803
239 RY*(20)C11 263 0.000002189 - 3.154541163
240 RY*(21)C11 264 0.000004119 - 1.565601434
241 RY*(22)C11 265 0.000006895 - 2.860773220
242 RY*(1)C12 266 0.006065220 - 1.305557395
243 RY*(2)C12 267 0.002666813 - 1.190798496
244 RY*(3)C12 268 0.001043945 - 1.063650751
245 RY*(4)C12 269 0.000915052 - 1.131158809
246 RY*(5)C12 270 0.000608991 - 1.850852959
247 RY*(6)C12 271 0.000399117 - 2.385188466
248 RY*(7)C12 272 0.000374986 - 1.569846669
249 RY*(8)C12 273 0.000219305 - 0.967413827
250 RY*(9)C12 274 0.000167998 - 1.875045316
251 RY*(10)C12 275 0.000108931 - 2.281477385
252 RY*(11)C12 276 0.000070254 - 1.781883978
253 RY*(12)C12 277 0.000045306 - 2.568182719
254 RY*(13)C12 278 0.000027452 - 2.505203856
255 RY*(14)C12 279 0.000024290 - 2.432828379
256 RY*(15)C12 280 0.000024379 - 2.690394154
257 RY*(16)C12 281 0.000007738 - 3.132388072
258 RY*(17)C12 282 0.000007066 - 1.487763730
259 RY*(18)C12 283 0.000005144 - 2.561751524
260 RY*(19)C12 284 0.000002924 - 2.718506156
261 RY*(20)C12 285 0.000001916 - 3.433426511
262 RY*(21)C12 286 0.000004350 - 2.483754182
263 RY*(22)C12 287 0.000001903 - 19.410696843
264 RY*(1)H13 288 0.001035129 - 1.329501562
265 RY*(2)H13 289 0.000206503 - 1.942255157
266 RY*(3)H13 290 0.000152357 - 2.129832091
267 RY*(4)H13 291 0.000046464 - 2.663134882
268 RY*(5)H13 292 0.000050736 - 2.546380943
269 RY*(1)H14 293 0.000581079 - 1.150069172
270 RY*(2)H14 294 0.000203496 - 1.917400301
271 RY*(3)H14 295 0.000164985 - 2.157239869
272 RY*(4)H14 296 0.000055485 - 2.553808227
273 RY*(5)H14 297 0.000037614 - 2.656270442
274 RY*(1)H15 298 0.000452390 - 1.160876271
275 RY*(2)H15 299 0.000204034 - 1.913068067
276 RY*(3)H15 300 0.000159905 - 2.138125734
277 RY*(4)H15 301 0.000050513 - 2.545036817
278 RY*(5)H15 302 0.000033624 - 2.633503834
279 RY*(1)H16 303 0.000557799 - 1.131686694
280 RY*(2)H16 304 0.000205102 - 1.914059726
281 RY*(3)H16 305 0.000165467 - 2.155674652
282 RY*(4)H16 306 0.000047524 - 2.608671788
283 RY*(5)H16 307 0.000048304 - 2.595486714
284 RY*(1)H17 308 0.000979853 - 1.224000550
285 RY*(2)H17 309 0.000191243 - 1.947179914
286 RY*(3)H17 310 0.000149994 - 2.138365307
287 RY*(4)H17 311 0.000043293 - 2.602104479
288 RY*(5)H17 312 0.000052614 - 2.622031160
289 RY*(1)H18 313 0.001204469 - 0.918761446
290 RY*(2)H18 314 0.000173853 - 2.019165236
291 RY*(3)H18 315 0.000127752 - 2.215622120
292 RY*(4)H18 316 0.000054630 - 2.117673264
293 RY*(5)H18 317 0.000034940 - 2.807146527
294 RY*(1)H19 318 0.001279280 - 0.954814093
295 RY*(2)H19 319 0.000168413 - 2.015657037
296 RY*(3)H19 320 0.000144280 - 2.219333296
297 RY*(4)H19 321 0.000063065 - 2.121104318
298 RY*(5)H19 322 0.000038905 - 2.794198979
299 RY*(1)Br20 323 0.001376811 - 0.619122983
300 RY*(2)Br20 324 0.001252642 - 0.610395278
301 RY*(3)Br20 325 0.001098278 - 0.654781264
302 RY*(4)Br20 326 0.000382952 - 0.532527172
303 RY*(5)Br20 327 0.000194614 - 0.538021336
304 RY*(6)Br20 328 0.000112954 - 0.613611702
305 RY*(7)Br20 329 0.000077913 - 0.389433035
306 RY*(8)Br20 330 0.000036273 - 0.853291509
307 RY*(9)Br20 331 0.000039992 - 0.906473876
308 RY*(10)Br20 332 0.000021353 - 0.944546515
309 RY*(11)Br20 333 0.000010184 - 0.968824656
310 RY*(12)Br20 334 0.000008308 - 0.475395307
311 RY*(13)Br20 335 0.000005775 - 3.586151467
312 RY*(14)Br20 336 0.000000733 - 11.089170046
313 RY*(15)Br20 337 0.000000002 - 284.914945205
314 RY*(16)Br20 338 0.000000000 - 960.277851644
315 RY*(17)Br20 339 0.000005009 - 1.186945050
316 RY*(18)Br20 340 0.000003810 - 3.165143367
317 RY*(19)Br20 341 0.000000306 - 11.058801809
318 RY*(20)Br20 342 0.000000001 - 284.906920451
319 RY*(21)Br20 343 0.000001681 - 14.842324666
320 RY*(22)Br20 344 0.000003260 - 1.920163927
321 RY*(23)Br20 345 0.000000531 - 6.125216897
322 RY*(24)Br20 346 0.000000001 - 284.909489518
323 RY*(25)Br20 347 0.000002123 - 1.754575098
324 RY*(26)Br20 348 0.000000172 - 6.076781869
325 RY*(27)Br20 349 0.000005725 - 3.437272913
326 RY*(28)Br20 350 0.000000566 - 1.957604887
327 RY*(29)Br20 351 0.000000219 - 6.153063117
328 RY*(30)Br20 352 0.000000589 - 11.134463974
329 RY*(31)Br20 353 0.000002694 - 1.907020212
330 RY*(32)Br20 354 0.000000371 - 6.136287064
331 RY*(33)Br20 355 0.000000029 - 100.023827956
332 RY*(34)Br20 356 0.000001064 - 1.914203490
333 RY*(35)Br20 357 0.000000218 - 6.129542418
334 RY*(1)H21 358 0.001517610 - 0.932633420
335 RY*(2)H21 359 0.000180694 - 2.209584183
336 RY*(3)H21 360 0.000108487 - 2.274888719
337 RY*(4)H21 361 0.000091248 - 2.287649763
338 RY*(5)H21 362 0.000055605 - 2.566968655
339 BD*(1)C1-C2 0.029769213 - 0.417654403
340 BD*(1)C1-C8 0.024065492 - 0.559106459
341 BD*(2)C1-C8 0.355418769 - 0.026398502
342 BD*(1)C1-C12 0.026717101 - 0.555361787
343 BD*(1)C2-C3 0.024187418 - 0.371227489
344 BD*(1)C2-Br20 0.076659345 - 0.025751528
345 BD*(1)C2-H21 0.021788497 - 0.401613488
346 BD*(1)C3-C4 0.006969256 - 0.378928209
347 BD*(1)C3-H18 0.018265644 - 0.380448513
348 BD*(1)C3-H19 0.017394834 - 0.390307876
349 BD*(1)C4-H5 0.005013712 - 0.397433656
350 BD*(1)C4-H6 0.009232904 - 0.406326020
351 BD*(1)C4-H7 0.008108443 - 0.391980509
352 BD*(1)C8-C9 0.015080624 - 0.565043682
353 BD*(1)C8-H17 0.014597813 - 0.423143590
354 BD*(1)C9-C10 0.016174104 - 0.568535832
355 BD*(2)C9-C10 0.324642559 - 0.024558043
356 BD*(1)C9-H16 0.013833025 - 0.428171012
357 BD*(1)C10-C11 0.016325572 - 0.564137476
358 BD*(1)C10-H15 0.013983521 - 0.430302033
359 BD*(1)C11-C12 0.014961326 - 0.570961370
360 BD*(2)C11-C12 0.310180178 - 0.026568018
361 BD*(1)C11-H14 0.013963499 - 0.428016388
362 BD*(1)C12-H13 0.014423046 - 0.431507260

Quote

WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL