WebMO Job Summary

147311: C9H11 2-propylbenzyl radical, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C9H11(2)
Symmetry C1
Basis 6-31G(d)
UB3LYP Energy -349.527759815 Hartree
Dipole Moment 0.4645 Debye
Server class (148205)
CPU time 96.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.5220722 0.15084009218
b 0.8634440 0.02880139166
c 0.7562570 0.02522601819

Partial Charges

Atom Symbol Charge
1 C -0.362500  
2 C 0.168908  
3 C -0.192008  
4 C -0.126449  
5 C -0.131645  
6 C -0.129852  
7 C -0.171332  
8 H 0.125933  
9 H 0.126780  
10 H 0.126090  
11 H 0.126460  
12 H 0.120769  
13 C -0.092033  
14 C -0.476978  
15 H 0.153796  
16 H 0.149425  
17 H 0.151387  
18 H 0.135621  
19 H 0.151923  
20 H 0.145704  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 1 α -10.19051
2 - 1 α -10.18892
3 - 1 α -10.18846
4 - 1 α -10.18425
5 - 1 α -10.1841
6 - 1 α -10.1829
7 - 1 α -10.18204
8 - 1 α -10.18091
9 - 1 α -10.17967
10 - 1 α -0.8491
11 - 1 α -0.79193
12 - 1 α -0.7421
13 - 1 α -0.73638
14 - 1 α -0.67949
15 - 1 α -0.60015
16 - 1 α -0.589
17 - 1 α -0.56239
18 - 1 α -0.50629
19 - 1 α -0.45876
20 - 1 α -0.45439
21 - 1 α -0.42974
22 - 1 α -0.42261
23 - 1 α -0.41325
24 - 1 α -0.40975
25 - 1 α -0.38687
26 - 1 α -0.37221
27 - 1 α -0.35759
28 - 1 α -0.34388
29 - 1 α -0.33337
30 - 1 α -0.32759
31 - 1 α -0.24347
32 - 1 α -0.23747
33 - 1 α -0.18312
34 - 0 α 0.00422
35 - 0 α 0.00744
36 - 0 α 0.09747
37 - 0 α 0.10956
38 - 0 α 0.12844
39 - 0 α 0.13472
40 - 0 α 0.15206
41 - 0 α 0.15802
42 - 0 α 0.17017
43 - 0 α 0.17504
44 - 0 α 0.18232
45 - 0 α 0.19024
46 - 0 α 0.19411
47 - 0 α 0.20013
48 - 0 α 0.2525
49 - 0 α 0.26232
50 - 0 α 0.2921
51 - 0 α 0.31188
52 - 0 α 0.32752
53 - 0 α 0.33327
54 - 0 α 0.35533
55 - 0 α 0.46869
56 - 0 α 0.50852
57 - 0 α 0.51643
58 - 0 α 0.53292
59 - 0 α 0.54631
60 - 0 α 0.55312
61 - 0 α 0.56837
62 - 0 α 0.57483
63 - 0 α 0.58136
64 - 0 α 0.59377
65 - 0 α 0.60225
66 - 0 α 0.61454
67 - 0 α 0.6184
68 - 0 α 0.62153
69 - 0 α 0.63462
70 - 0 α 0.65722
71 - 0 α 0.66413
72 - 0 α 0.68942
73 - 0 α 0.70777
74 - 0 α 0.72302
75 - 0 α 0.76885
76 - 0 α 0.79852
77 - 0 α 0.80387
78 - 0 α 0.83271
79 - 0 α 0.84266
80 - 0 α 0.84854
81 - 0 α 0.8581
82 - 0 α 0.8669
83 - 0 α 0.88812
84 - 0 α 0.8945
85 - 0 α 0.91693
86 - 0 α 0.92622
87 - 0 α 0.92949
88 - 0 α 0.95246
89 - 0 α 0.95418
90 - 0 α 0.97194
91 - 0 α 0.99244
92 - 0 α 1.03309
93 - 0 α 1.08838
94 - 0 α 1.11122
95 - 0 α 1.15259
96 - 0 α 1.17514
97 - 0 α 1.19654
98 - 0 α 1.22439
99 - 0 α 1.28185
100 - 0 α 1.32546
101 - 0 α 1.41483
102 - 0 α 1.43519
103 - 0 α 1.45343
104 - 0 α 1.46263
105 - 0 α 1.47392
106 - 0 α 1.49843
107 - 0 α 1.50131
108 - 0 α 1.52178
109 - 0 α 1.55548
110 - 0 α 1.74154
111 - 0 α 1.77034
112 - 0 α 1.799
113 - 0 α 1.8238
114 - 0 α 1.82529
115 - 0 α 1.89573
116 - 0 α 1.90834
117 - 0 α 1.92576
118 - 0 α 1.92904
119 - 0 α 1.98167
120 - 0 α 1.99639
121 - 0 α 2.03732
122 - 0 α 2.06866
123 - 0 α 2.07231
124 - 0 α 2.12372
125 - 0 α 2.14079
126 - 0 α 2.15279
127 - 0 α 2.18204
128 - 0 α 2.21217
129 - 0 α 2.22106
130 - 0 α 2.27001
131 - 0 α 2.31042
132 - 0 α 2.31718
133 - 0 α 2.34117
134 - 0 α 2.3745
135 - 0 α 2.42654
136 - 0 α 2.48044
137 - 0 α 2.57158
138 - 0 α 2.59153
139 - 0 α 2.64706
140 - 0 α 2.68247
141 - 0 α 2.69311
142 - 0 α 2.7327
143 - 0 α 2.7463
144 - 0 α 2.76114
145 - 0 α 2.80659
146 - 0 α 2.90814
147 - 0 α 3.06923
148 - 0 α 3.41554
149 - 0 α 4.09407
150 - 0 α 4.10749
151 - 0 α 4.12473
152 - 0 α 4.15026
153 - 0 α 4.30293
154 - 0 α 4.34128
155 - 0 α 4.35372
156 - 0 α 4.46235
157 - 0 α 4.7047
158 - 1 β -10.19026
159 - 1 β -10.18939
160 - 1 β -10.18422
161 - 1 β -10.18406
162 - 1 β -10.18291
163 - 1 β -10.18208
164 - 1 β -10.18089
165 - 1 β -10.18057
166 - 1 β -10.17518
167 - 1 β -0.84842
168 - 1 β -0.78175
169 - 1 β -0.73697
170 - 1 β -0.73466
171 - 1 β -0.67773
172 - 1 β -0.59861
173 - 1 β -0.58339
174 - 1 β -0.5483
175 - 1 β -0.50543
176 - 1 β -0.45529
177 - 1 β -0.45197
178 - 1 β -0.42728
179 - 1 β -0.41405
180 - 1 β -0.41189
181 - 1 β -0.40234
182 - 1 β -0.38324
183 - 1 β -0.36726
184 - 1 β -0.35496
185 - 1 β -0.34118
186 - 1 β -0.33222
187 - 1 β -0.3263
188 - 1 β -0.24333
189 - 1 β -0.23607
190 - 0 β -0.03516
191 - 0 β 0.00504
192 - 0 β 0.00859
193 - 0 β 0.09867
194 - 0 β 0.11105
195 - 0 β 0.13094
196 - 0 β 0.13681
197 - 0 β 0.1563
198 - 0 β 0.16021
199 - 0 β 0.17129
200 - 0 β 0.18027
201 - 0 β 0.18612
202 - 0 β 0.19352
203 - 0 β 0.19738
204 - 0 β 0.20238
205 - 0 β 0.25487
206 - 0 β 0.27278
207 - 0 β 0.29837
208 - 0 β 0.3121
209 - 0 β 0.32832
210 - 0 β 0.33579
211 - 0 β 0.35605
212 - 0 β 0.4719
213 - 0 β 0.50934
214 - 0 β 0.51918
215 - 0 β 0.53597
216 - 0 β 0.55384
217 - 0 β 0.55467
218 - 0 β 0.57072
219 - 0 β 0.58281
220 - 0 β 0.59267
221 - 0 β 0.60084
222 - 0 β 0.60305
223 - 0 β 0.61769
224 - 0 β 0.61944
225 - 0 β 0.62783
226 - 0 β 0.63596
227 - 0 β 0.66021
228 - 0 β 0.66763
229 - 0 β 0.69762
230 - 0 β 0.71616
231 - 0 β 0.72949
232 - 0 β 0.77431
233 - 0 β 0.80291
234 - 0 β 0.81111
235 - 0 β 0.83522
236 - 0 β 0.84287
237 - 0 β 0.84942
238 - 0 β 0.86194
239 - 0 β 0.86813
240 - 0 β 0.89318
241 - 0 β 0.90235
242 - 0 β 0.92006
243 - 0 β 0.92925
244 - 0 β 0.9351
245 - 0 β 0.95335
246 - 0 β 0.95812
247 - 0 β 0.97455
248 - 0 β 0.99661
249 - 0 β 1.04236
250 - 0 β 1.09024
251 - 0 β 1.11235
252 - 0 β 1.15484
253 - 0 β 1.17789
254 - 0 β 1.19945
255 - 0 β 1.22777
256 - 0 β 1.28501
257 - 0 β 1.32868
258 - 0 β 1.41844
259 - 0 β 1.43606
260 - 0 β 1.45481
261 - 0 β 1.46536
262 - 0 β 1.48762
263 - 0 β 1.50093
264 - 0 β 1.50318
265 - 0 β 1.52195
266 - 0 β 1.56526
267 - 0 β 1.75343
268 - 0 β 1.7746
269 - 0 β 1.80103
270 - 0 β 1.8268
271 - 0 β 1.82884
272 - 0 β 1.89644
273 - 0 β 1.91068
274 - 0 β 1.92706
275 - 0 β 1.96916
276 - 0 β 1.98284
277 - 0 β 2.00035
278 - 0 β 2.04339
279 - 0 β 2.07548
280 - 0 β 2.08089
281 - 0 β 2.13321
282 - 0 β 2.14136
283 - 0 β 2.15395
284 - 0 β 2.19365
285 - 0 β 2.21379
286 - 0 β 2.23474
287 - 0 β 2.27274
288 - 0 β 2.3113
289 - 0 β 2.31735
290 - 0 β 2.3442
291 - 0 β 2.38068
292 - 0 β 2.4435
293 - 0 β 2.49146
294 - 0 β 2.57477
295 - 0 β 2.59242
296 - 0 β 2.64975
297 - 0 β 2.68566
298 - 0 β 2.7029
299 - 0 β 2.73354
300 - 0 β 2.74641
301 - 0 β 2.76172
302 - 0 β 2.80843
303 - 0 β 2.90896
304 - 0 β 3.06967
305 - 0 β 3.4157
306 - 0 β 4.09503
307 - 0 β 4.11626
308 - 0 β 4.12931
309 - 0 β 4.15326
310 - 0 β 4.30335
311 - 0 β 4.34154
312 - 0 β 4.36292
313 - 0 β 4.46939
314 - 0 β 4.70498
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.24183  
2 C -0.01998  
3 C -0.11458  
4 C -0.11574  
5 C -0.11950  
6 C -0.11596  
7 C -0.11383  
8 H 0.11807  
9 H 0.11731  
10 H 0.11716  
11 H 0.11737  
12 H 0.11539  
13 C -0.53026  
14 C -0.34492  
15 H 0.11603  
16 H 0.10712  
17 H 0.08773  
18 H 0.11355  
19 H 0.11449  
20 H 0.09235  

Natural Population Analysis

Atom Symbol Charge
1 C -0.28627  
2 C -0.00958  
3 C -0.11633  
4 C -0.11315  
5 C -0.12121  
6 C -0.11332  
7 C -0.11522  
8 H 0.11781  
9 H 0.11738  
10 H 0.11730  
11 H 0.11731  
12 H 0.11553  
13 C 0.41598  
14 C -0.39126  
15 H 0.12491  
16 H 0.12492  
17 H 0.14592  
18 H 0.08749  
19 H 0.13352  
20 H 0.14826  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 0.999619912 - -10.048436079
2 C1 Val(2S) 0.514501328 - -0.227858989
3 C1 Ryd(3S) 0.000427648 - 1.397961413
4 C1 Ryd(4S) 0.000008411 - 4.316811354
5 C1 Val(2p) 0.528307645 - -0.066291394
6 C1 Ryd(3p) 0.001377216 - 0.672344933
7 C1 Val(2p) 0.598903136 - -0.084764851
8 C1 Ryd(3p) 0.001759164 - 0.792899598
9 C1 Val(2p) 0.593932974 - -0.083486066
10 C1 Ryd(3p) 0.000794939 - 0.701250279
11 C1 Ryd(3d) 0.000243810 - 2.132587988
12 C1 Ryd(3d) 0.000358675 - 2.082168182
13 C1 Ryd(3d) 0.000189553 - 2.001355796
14 C1 Ryd(3d) 0.000743188 - 2.280826938
15 C1 Ryd(3d) 0.000661219 - 2.213537354
16 C2 Cor(1S) 0.999512873 - -10.039125982
17 C2 Val(2S) 0.442221027 - -0.130412038
18 C2 Ryd(3S) 0.000480212 - 1.046496447
19 C2 Ryd(4S) 0.000027178 - 4.270303420
20 C2 Val(2p) 0.529507732 - -0.035253817
21 C2 Ryd(3p) 0.002632852 - 1.194446544
22 C2 Val(2p) 0.544131510 - -0.034773708
23 C2 Ryd(3p) 0.002310230 - 0.989437717
24 C2 Val(2p) 0.496573174 - -0.084936060
25 C2 Ryd(3p) 0.001119694 - 0.725484823
26 C2 Ryd(3d) 0.000381259 - 2.458577007
27 C2 Ryd(3d) 0.000285722 - 1.978999913
28 C2 Ryd(3d) 0.000260445 - 1.973628832
29 C2 Ryd(3d) 0.000344663 - 2.429268387
30 C2 Ryd(3d) 0.000186429 - 2.288799853
31 C3 Cor(1S) 0.999509840 - -10.031476510
32 C3 Val(2S) 0.475709707 - -0.151452638
33 C3 Ryd(3S) 0.000272488 - 1.271326992
34 C3 Ryd(4S) 0.000021976 - 3.977290350
35 C3 Val(2p) 0.538387505 - -0.029912326
36 C3 Ryd(3p) 0.001795399 - 0.789435234
37 C3 Val(2p) 0.590048941 - -0.043761101
38 C3 Ryd(3p) 0.002536276 - 1.092468326
39 C3 Val(2p) 0.504556714 - -0.091555367
40 C3 Ryd(3p) 0.000351549 - 0.638541726
41 C3 Ryd(3d) 0.000355760 - 2.377299096
42 C3 Ryd(3d) 0.000245600 - 1.999119356
43 C3 Ryd(3d) 0.000166837 - 1.863835758
44 C3 Ryd(3d) 0.000398693 - 2.406700403
45 C3 Ryd(3d) 0.000218857 - 2.269655273
46 C4 Cor(1S) 0.999548136 - -10.036708939
47 C4 Val(2S) 0.480036802 - -0.159925356
48 C4 Ryd(3S) 0.000283287 - 1.268737649
49 C4 Ryd(4S) 0.000017440 - 3.958790283
50 C4 Val(2p) 0.558139853 - -0.034555559
51 C4 Ryd(3p) 0.002348393 - 0.879301886
52 C4 Val(2p) 0.568544723 - -0.037815923
53 C4 Ryd(3p) 0.002483107 - 0.943179748
54 C4 Val(2p) 0.502566449 - -0.091982905
55 C4 Ryd(3p) 0.000385065 - 0.643713318
56 C4 Ryd(3d) 0.000430775 - 2.366868269
57 C4 Ryd(3d) 0.000222737 - 1.937796834
58 C4 Ryd(3d) 0.000220808 - 1.893560733
59 C4 Ryd(3d) 0.000306951 - 2.386493449
60 C4 Ryd(3d) 0.000206354 - 2.248442166
61 C5 Cor(1S) 0.999546183 - -10.036052378
62 C5 Val(2S) 0.480968090 - -0.160720980
63 C5 Ryd(3S) 0.000266020 - 1.260553534
64 C5 Ryd(4S) 0.000016522 - 3.964604734
65 C5 Val(2p) 0.592597638 - -0.045558058
66 C5 Ryd(3p) 0.002462263 - 1.100566639
67 C5 Val(2p) 0.534634352 - -0.027413297
68 C5 Ryd(3p) 0.002214841 - 0.717128998
69 C5 Val(2p) 0.504986023 - -0.091682770
70 C5 Ryd(3p) 0.000425082 - 0.641848668
71 C5 Ryd(3d) 0.000329924 - 2.383584031
72 C5 Ryd(3d) 0.000178314 - 1.861990051
73 C5 Ryd(3d) 0.000254498 - 1.970172267
74 C5 Ryd(3d) 0.000410644 - 2.367788330
75 C5 Ryd(3d) 0.000209938 - 2.247302575
76 C6 Cor(1S) 0.999548939 - -10.036609949
77 C6 Val(2S) 0.480135152 - -0.159658334
78 C6 Ryd(3S) 0.000295994 - 1.267720917
79 C6 Ryd(4S) 0.000017250 - 3.963286164
80 C6 Val(2p) 0.536972423 - -0.028259655
81 C6 Ryd(3p) 0.002247636 - 0.738569107
82 C6 Val(2p) 0.591701951 - -0.044139720
83 C6 Ryd(3p) 0.002609608 - 1.096132500
84 C6 Val(2p) 0.500658332 - -0.091350410
85 C6 Ryd(3p) 0.000375054 - 0.633226776
86 C6 Ryd(3d) 0.000350779 - 2.374392314
87 C6 Ryd(3d) 0.000257429 - 1.995053787
88 C6 Ryd(3d) 0.000168176 - 1.844595564
89 C6 Ryd(3d) 0.000397221 - 2.370552999
90 C6 Ryd(3d) 0.000222241 - 2.252037699
91 C7 Cor(1S) 0.999510763 - -10.030406148
92 C7 Val(2S) 0.475899020 - -0.150311019
93 C7 Ryd(3S) 0.000302609 - 1.197682978
94 C7 Ryd(4S) 0.000024684 - 4.056893425
95 C7 Val(2p) 0.561112180 - -0.036914616
96 C7 Ryd(3p) 0.002049208 - 0.955947683
97 C7 Val(2p) 0.568436526 - -0.034701007
98 C7 Ryd(3p) 0.002293887 - 0.935185674
99 C7 Val(2p) 0.502486035 - -0.091407314
100 C7 Ryd(3p) 0.000328367 - 0.658004007
101 C7 Ryd(3d) 0.000440103 - 2.391028744
102 C7 Ryd(3d) 0.000225014 - 1.940378861
103 C7 Ryd(3d) 0.000209370 - 1.911407339
104 C7 Ryd(3d) 0.000306981 - 2.417950400
105 C7 Ryd(3d) 0.000206150 - 2.273588516
106 H8 Val(1S) 0.381164204 - 0.101132281
107 H8 Ryd(2S) 0.000763969 - 0.594618105
108 H9 Val(1S) 0.382244444 - 0.099895819
109 H9 Ryd(2S) 0.000443803 - 0.571290830
110 H10 Val(1S) 0.382413489 - 0.100165646
111 H10 Ryd(2S) 0.000422916 - 0.570477244
112 H11 Val(1S) 0.382189569 - 0.099486964
113 H11 Ryd(2S) 0.000438341 - 0.570626628
114 H12 Val(1S) 0.383999022 - 0.095649635
115 H12 Ryd(2S) 0.000607942 - 0.587472268
116 C13 Cor(1S) 0.999674003 - -10.064741371
117 C13 Val(2S) 0.530322083 - -0.253287068
118 C13 Ryd(3S) 0.000736147 - 0.967439527
119 C13 Ryd(4S) 0.000012103 - 4.188288583
120 C13 Val(2p) 0.523329842 - -0.036786144
121 C13 Ryd(3p) 0.001348880 - 0.779435876
122 C13 Val(2p) 0.856810789 - -0.154965740
123 C13 Ryd(3p) 0.003842999 - 0.618043770
124 C13 Val(2p) 0.611526191 - -0.051134035
125 C13 Ryd(3p) 0.001513254 - 0.834815729
126 C13 Ryd(3d) 0.000182837 - 1.993321400
127 C13 Ryd(3d) 0.000313450 - 2.161738239
128 C13 Ryd(3d) 0.000066912 - 1.950171065
129 C13 Ryd(3d) 0.000167968 - 2.184540882
130 C13 Ryd(3d) 0.000408513 - 2.124684552
131 C14 Cor(1S) 0.999714398 - -10.049497826
132 C14 Val(2S) 0.552431662 - -0.258529942
133 C14 Ryd(3S) 0.000218461 - 1.258273123
134 C14 Ryd(4S) 0.000004126 - 4.216219525
135 C14 Val(2p) 0.555158349 - -0.075051333
136 C14 Ryd(3p) 0.000523566 - 0.544596733
137 C14 Val(2p) 0.614391751 - -0.082008823
138 C14 Ryd(3p) 0.000485362 - 0.655416377
139 C14 Val(2p) 0.618892585 - -0.081008686
140 C14 Ryd(3p) 0.001056120 - 0.657802307
141 C14 Ryd(3d) 0.000793539 - 2.035197213
142 C14 Ryd(3d) 0.000246950 - 1.967153774
143 C14 Ryd(3d) 0.000255409 - 2.000907357
144 C14 Ryd(3d) 0.000249529 - 2.145040052
145 C14 Ryd(3d) 0.000493891 - 2.159829106
146 H15 Val(1S) 0.383472530 - 0.089324566
147 H15 Ryd(2S) 0.000499083 - 0.644678470
148 H16 Val(1S) 0.392023672 - 0.079506701
149 H16 Ryd(2S) 0.000856668 - 0.659195862
150 H17 Val(1S) 0.410530394 - 0.065668786
151 H17 Ryd(2S) 0.001740157 - 0.652217307
152 H18 Val(1S) 0.385894500 - 0.097577082
153 H18 Ryd(2S) 0.000559009 - 0.620101476
154 H19 Val(1S) 0.384409109 - 0.080042199
155 H19 Ryd(2S) 0.001097684 - 0.669116929
156 H20 Val(1S) 0.405835538 - 0.068282098
157 H20 Ryd(2S) 0.001812027 - 0.678800496

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(27.89%)p2.58(72.06%)d0.00(0.05%) 0.496967894 α -0.082834454
2 BD(1)C2(C1) 2s(31.52%)p2.17(68.44%)d0.00(0.03%) 0.504737611 α -0.089847795
3 BD(1)C1(C13) 1s(27.51%)p2.63(72.45%)d0.00(0.03%) 0.515175690 α -0.103967476
4 BD(1)C13(C1) 13s(33.67%)p1.97(66.29%)d0.00(0.03%) 0.483726595 α -0.080449355
5 BD(1)C1(H19) 1s(22.40%)p3.46(77.53%)d0.00(0.07%) 0.615450676 α -0.128767546
6 BD(1)H19(C1) 19s(100.00%) 0.384402342 α 0.081229363
7 BD(1)C1(H20) 1s(22.23%)p3.50(77.70%)d0.00(0.07%) 0.609815116 α -0.128989638
8 BD(1)H20(C1) 20s(100.00%) 0.405834214 α 0.068375169
9 BD(1)C2(C3) 2s(34.57%)p1.89(65.40%)d0.00(0.04%) 0.506694172 α -0.049989297
10 BD(1)C3(C2) 3s(35.46%)p1.82(64.50%)d0.00(0.04%) 0.492266106 α -0.033386684
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.495560753 α -0.086796128
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.503702478 α -0.093812548
13 BD(1)C2(C7) 2s(33.88%)p1.95(66.08%)d0.00(0.04%) 0.506495258 α -0.051460900
14 BD(1)C7(C2) 7s(35.14%)p1.84(64.82%)d0.00(0.04%) 0.492697490 α -0.034151995
15 BD(1)C3(C4) 3s(35.39%)p1.82(64.57%)d0.00(0.04%) 0.500528941 α -0.044752848
16 BD(1)C4(C3) 4s(35.22%)p1.84(64.74%)d0.00(0.04%) 0.496766087 α -0.039967757
17 BD(1)C3(H12) 3s(29.10%)p2.43(70.85%)d0.00(0.05%) 0.614107648 α -0.127819150
18 BD(1)H12(C3) 12s(100.00%) 0.383997215 α 0.096769431
19 BD(1)C4(C5) 4s(35.28%)p1.83(64.68%)d0.00(0.04%) 0.499576390 α -0.043617414
20 BD(1)C5(C4) 5s(35.19%)p1.84(64.77%)d0.00(0.04%) 0.498608483 α -0.042069676
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.499884639 α -0.094375516
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.502764381 α -0.094168898
23 BD(1)C4(H11) 4s(29.46%)p2.39(70.49%)d0.00(0.05%) 0.615344698 α -0.128456728
24 BD(1)H11(C4) 11s(100.00%) 0.382188848 α 0.100230825
25 BD(1)C5(C6) 5s(35.11%)p1.85(64.85%)d0.00(0.04%) 0.498803763 α -0.042865491
26 BD(1)C6(C5) 6s(35.19%)p1.84(64.77%)d0.00(0.04%) 0.499536524 α -0.044301351
27 BD(1)C5(H10) 5s(29.66%)p2.37(70.29%)d0.00(0.05%) 0.615332938 α -0.128284794
28 BD(1)H10(C5) 10s(100.00%) 0.382412785 α 0.100879596
29 BD(1)C6(C7) 6s(35.33%)p1.83(64.63%)d0.00(0.04%) 0.497045304 α -0.038801662
30 BD(1)C7(C6) 7s(35.50%)p1.82(64.46%)d0.00(0.04%) 0.500276734 α -0.042519962
31 BD(2)C6(C7) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.499750985 α -0.094142157
32 BD(2)C7(C6) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.499724736 α -0.092844630
33 BD(1)C6(H9) 6s(29.45%)p2.39(70.50%)d0.00(0.05%) 0.615422208 α -0.128201022
34 BD(1)H9(C6) 9s(100.00%) 0.382243680 α 0.100649918
35 BD(1)C7(H8) 7s(29.32%)p2.41(70.63%)d0.00(0.05%) 0.617068606 α -0.127031852
36 BD(1)H8(C7) 8s(100.00%) 0.381161311 α 0.102758978
37 BD(1)C13(C14) 13s(34.01%)p1.94(65.96%)d0.00(0.03%) 0.491826234 α -0.084835236
38 BD(1)C14(C13) 14s(28.79%)p2.47(71.17%)d0.00(0.04%) 0.506962168 α -0.096779294
39 BD(1)C13(H18) 13s(30.06%)p2.33(69.89%)d0.00(0.05%) 0.612711618 α -0.126177436
40 BD(1)H18(C13) 18s(100.00%) 0.385897252 α 0.101288396
41 BD(1)C14(H15) 14s(24.25%)p3.12(75.69%)d0.00(0.06%) 0.616244377 α -0.126024366
42 BD(1)H15(C14) 15s(100.00%) 0.383472420 α 0.089395650
43 BD(1)C14(H16) 14s(23.90%)p3.18(76.04%)d0.00(0.07%) 0.612530146 α -0.126920566
44 BD(1)H16(C14) 16s(100.00%) 0.392021907 α 0.079881624
45 BD(1)C14(H17) 14s(23.09%)p3.33(76.84%)d0.00(0.07%) 0.606996521 α -0.128477099
46 BD(1)H17(C14) 17s(100.00%) 0.410539157 α 0.065055782
47 CR(1)C1 s(100.00%)p0.00(0.00%) 0.999619876 α -10.048348431
48 CR(1)C2 s(100.00%) 0.999512407 α -10.039422192
49 CR(1)C3 s(100.00%)p0.00(0.00%) 0.999511848 α -10.031889804
50 CR(1)C4 s(100.00%)p0.00(0.00%) 0.999549751 α -10.037065307
51 CR(1)C5 s(100.00%)p0.00(0.00%) 0.999547776 α -10.036428550
52 CR(1)C6 s(100.00%)p0.00(0.00%) 0.999550551 α -10.036962736
53 CR(1)C7 s(100.00%)p0.00(0.00%) 0.999512741 α -10.030803442
54 CR(1)C13 s(100.00%)p0.00(0.00%) 0.999674332 α -10.064809710
55 CR(1)C14 s(100.00%)p0.00(0.00%) 0.999714369 α -10.049315659
56 LP(1)C13 s(2.30%)p42.50(97.70%)d0.00(0.00%) 0.937522629 α -0.191699550
57 RY*(1)C1 s(0.13%)p99.99(94.15%)d45.08(5.72%) 0.002472282 α 1.001357807
58 RY*(2)C1 s(5.47%)p13.51(73.99%)d3.75(20.54%) 0.001146949 α 1.018465218
59 RY*(3)C1 s(5.24%)p4.42(23.18%)d13.66(71.58%) 0.000661499 α 1.669288238
60 RY*(4)C1 s(3.24%)p17.55(56.84%)d12.33(39.92%) 0.000251234 α 1.256835254
61 RY*(5)C1 s(22.61%)p1.37(31.04%)d2.05(46.35%) 0.000144917 α 1.495731695
62 RY*(6)C1 s(47.28%)p0.19(9.16%)d0.92(43.56%) 0.000087633 α 1.619273763
63 RY*(7)C1 s(99.69%)p0.00(0.28%)d0.00(0.03%) 0.000006427 α 4.303569136
64 RY*(8)C1 s(1.20%)p0.33(0.39%)d82.09(98.41%) 0.000006247 α 2.014265179
65 RY*(9)C1 s(4.22%)p1.46(6.17%)d21.24(89.61%) 0.000008417 α 2.079360020
66 RY*(10)C1 s(10.89%)p0.46(5.05%)d7.72(84.06%) 0.000013961 α 2.115667690
67 RY*(1)C2 s(2.28%)p40.26(91.85%)d2.57(5.87%) 0.002676684 α 1.298084811
68 RY*(2)C2 s(0.87%)p99.99(94.84%)d4.90(4.28%) 0.002173197 α 1.065194705
69 RY*(3)C2 s(6.94%)p11.98(83.23%)d1.42(9.83%) 0.001247599 α 0.870300537
70 RY*(4)C2 s(19.10%)p0.26(4.98%)d3.98(75.92%) 0.000334042 α 1.709932763
71 RY*(5)C2 s(69.05%)p0.09(6.01%)d0.36(24.95%) 0.000296399 α 1.268468298
72 RY*(6)C2 s(1.46%)p3.14(4.59%)d64.26(93.95%) 0.000105211 α 2.367178939
73 RY*(7)C2 s(0.49%)p15.86(7.70%)d99.99(91.82%) 0.000068467 α 1.868906475
74 RY*(8)C2 s(69.75%)p0.00(0.05%)d0.43(30.20%) 0.000030793 α 3.762620954
75 RY*(9)C2 s(0.31%)p21.78(6.80%)d99.99(92.89%) 0.000035057 α 2.312593363
76 RY*(10)C2 s(29.78%)p0.00(0.06%)d2.36(70.16%) 0.000007351 α 2.825176805
77 RY*(1)C3 s(0.17%)p99.99(92.42%)d43.68(7.41%) 0.002457912 α 1.291471419
78 RY*(2)C3 s(0.02%)p99.99(97.62%)d99.99(2.36%) 0.001231949 α 0.770526620
79 RY*(3)C3 s(0.05%)p99.99(7.48%)d99.99(92.48%) 0.000313629 α 1.861885402
80 RY*(4)C3 s(0.53%)p99.99(84.91%)d27.48(14.56%) 0.000247349 α 0.801980499
81 RY*(5)C3 s(94.43%)p0.00(0.42%)d0.05(5.15%) 0.000122268 α 1.142111560
82 RY*(6)C3 s(2.66%)p0.86(2.28%)d35.75(95.06%) 0.000046105 α 2.352684296
83 RY*(7)C3 s(60.79%)p0.00(0.28%)d0.64(38.92%) 0.000023434 α 3.478635147
84 RY*(8)C3 s(2.22%)p3.20(7.12%)d40.78(90.66%) 0.000005313 α 1.807185420
85 RY*(9)C3 s(3.24%)p2.29(7.43%)d27.58(89.33%) 0.000007850 α 2.262158868
86 RY*(10)C3 s(35.93%)p0.00(0.16%)d1.78(63.91%) 0.000003314 α 2.900536375
87 RY*(1)C4 s(0.31%)p99.99(92.36%)d23.46(7.33%) 0.002420036 α 1.279626089
88 RY*(2)C4 s(0.16%)p99.99(98.36%)d9.39(1.48%) 0.001457668 α 0.718676058
89 RY*(3)C4 s(0.00%)p1.00(0.24%)d99.99(99.76%) 0.000317260 α 1.952953802
90 RY*(4)C4 s(0.09%)p99.99(89.01%)d99.99(10.90%) 0.000214121 α 0.731736501
91 RY*(5)C4 s(97.48%)p0.00(0.28%)d0.02(2.23%) 0.000125487 α 1.136409948
92 RY*(6)C4 s(0.07%)p22.91(1.51%)d99.99(98.42%) 0.000050746 α 2.373025878
93 RY*(7)C4 s(97.88%)p0.00(0.20%)d0.02(1.92%) 0.000014664 α 4.058343153
94 RY*(8)C4 s(2.06%)p4.75(9.81%)d42.72(88.13%) 0.000000581 α 1.799751640
95 RY*(9)C4 s(1.94%)p3.91(7.57%)d46.74(90.49%) 0.000008359 α 2.204540532
96 RY*(10)C4 s(0.05%)p16.86(0.79%)d99.99(99.16%) 0.000010393 α 2.254314774
97 RY*(1)C5 s(0.43%)p99.99(91.81%)d18.07(7.76%) 0.002349463 α 1.284640668
98 RY*(2)C5 s(0.00%)p1.00(98.50%)d0.02(1.50%) 0.001353337 α 0.713870400
99 RY*(3)C5 s(0.00%)p1.00(2.32%)d42.17(97.68%) 0.000305470 α 1.922549528
100 RY*(4)C5 s(0.04%)p99.99(87.90%)d99.99(12.06%) 0.000239642 α 0.751239233
101 RY*(5)C5 s(96.54%)p0.00(0.09%)d0.03(3.37%) 0.000111250 α 1.132172784
102 RY*(6)C5 s(0.00%)p1.00(1.55%)d63.51(98.45%) 0.000051007 α 2.373532938
103 RY*(7)C5 s(99.70%)p0.00(0.04%)d0.00(0.27%) 0.000014391 α 4.116006761
104 RY*(8)C5 s(0.21%)p0.51(0.11%)d99.99(99.68%) 0.000010789 α 2.293745531
105 RY*(9)C5 s(2.84%)p2.84(8.07%)d31.34(89.09%) 0.000007387 α 2.179589417
106 RY*(10)C5 s(0.27%)p35.97(9.76%)d99.99(89.97%) 0.000000259 α 1.730582491
107 RY*(1)C6 s(0.28%)p99.99(92.36%)d25.83(7.35%) 0.002427307 α 1.279671664
108 RY*(2)C6 s(0.28%)p99.99(98.25%)d5.34(1.48%) 0.001471860 α 0.720060742
109 RY*(3)C6 s(0.01%)p99.99(1.50%)d99.99(98.49%) 0.000323137 α 1.936105379
110 RY*(4)C6 s(1.17%)p74.57(87.19%)d9.96(11.64%) 0.000210280 α 0.749917441
111 RY*(5)C6 s(96.17%)p0.01(1.22%)d0.03(2.61%) 0.000134362 α 1.136489919
112 RY*(6)C6 s(0.18%)p8.17(1.49%)d99.99(98.32%) 0.000051665 α 2.375631693
113 RY*(7)C6 s(98.79%)p0.00(0.12%)d0.01(1.09%) 0.000014348 α 4.086247478
114 RY*(8)C6 s(1.05%)p9.69(10.21%)d84.26(88.74%) 0.000000923 α 1.740670375
115 RY*(9)C6 s(2.03%)p3.74(7.61%)d44.41(90.35%) 0.000007900 α 2.199473253
116 RY*(10)C6 s(0.06%)p3.20(0.19%)d99.99(99.75%) 0.000010830 α 2.293690742
117 RY*(1)C7 s(0.03%)p99.99(92.54%)d99.99(7.43%) 0.002387927 α 1.294364831
118 RY*(2)C7 s(0.22%)p99.99(97.55%)d9.89(2.22%) 0.001387335 α 0.782591646
119 RY*(3)C7 s(0.68%)p0.26(0.17%)d99.99(99.14%) 0.000301857 α 1.954206151
120 RY*(4)C7 s(0.27%)p99.99(90.50%)d34.27(9.23%) 0.000232360 α 0.734069016
121 RY*(5)C7 s(96.82%)p0.00(0.44%)d0.03(2.73%) 0.000142238 α 1.075138152
122 RY*(6)C7 s(3.09%)p0.71(2.21%)d30.65(94.70%) 0.000048617 α 2.387992439
123 RY*(7)C7 s(98.11%)p0.00(0.11%)d0.02(1.78%) 0.000016245 α 4.164579733
124 RY*(8)C7 s(0.15%)p54.52(8.14%)d99.99(91.71%) 0.000008061 α 1.780812405
125 RY*(9)C7 s(0.16%)p45.66(7.25%)d99.99(92.59%) 0.000016073 α 2.250660493
126 RY*(10)C7 s(0.51%)p2.36(1.20%)d99.99(98.29%) 0.000009879 α 2.297264538
127 RY*(1)H8 s(100.00%) 0.000766862 α 0.592991408
128 RY*(1)H9 s(100.00%) 0.000444567 α 0.570536731
129 RY*(1)H10 s(100.00%) 0.000423620 α 0.569763294
130 RY*(1)H11 s(100.00%) 0.000439062 α 0.569882767
131 RY*(1)H12 s(100.00%) 0.000609749 α 0.586352472
132 RY*(1)C13 s(1.60%)p59.41(95.23%)d1.97(3.16%) 0.002573261 α 0.669607465
133 RY*(2)C13 s(8.50%)p9.28(78.87%)d1.48(12.62%) 0.001198172 α 1.145812102
134 RY*(3)C13 s(0.38%)p99.99(89.69%)d26.46(9.94%) 0.000593165 α 0.856694725
135 RY*(4)C13 s(75.98%)p0.13(9.83%)d0.19(14.18%) 0.000173319 α 1.097875028
136 RY*(5)C13 s(10.04%)p0.15(1.46%)d8.82(88.50%) 0.000150902 α 1.808806127
137 RY*(6)C13 s(2.23%)p5.56(12.39%)d38.29(85.38%) 0.000047649 α 2.067028519
138 RY*(7)C13 s(11.02%)p0.70(7.71%)d7.37(81.27%) 0.000042415 α 2.265396395
139 RY*(8)C13 s(16.43%)p0.13(2.06%)d4.96(81.52%) 0.000013975 α 2.366970767
140 RY*(9)C13 s(72.46%)p0.03(2.18%)d0.35(25.36%) 0.000000784 α 3.547904241
141 RY*(10)C13 s(1.32%)p0.56(0.74%)d74.35(97.95%) 0.000000921 α 1.963441181
142 RY*(1)C14 s(0.48%)p99.99(90.31%)d19.05(9.21%) 0.001315393 α 0.828891626
143 RY*(2)C14 s(0.35%)p89.10(30.82%)d99.99(68.83%) 0.000880556 α 1.643415065
144 RY*(3)C14 s(11.97%)p7.30(87.41%)d0.05(0.62%) 0.000226202 α 0.641130430
145 RY*(4)C14 s(30.42%)p1.42(43.27%)d0.86(26.31%) 0.000032503 α 1.347327847
146 RY*(5)C14 s(95.68%)p0.04(3.91%)d0.00(0.40%) 0.000000547 α 3.856305114
147 RY*(6)C14 s(60.37%)p0.50(30.28%)d0.15(9.35%) 0.000001694 α 1.254036218
148 RY*(7)C14 s(0.01%)p1.00(9.12%)d9.97(90.88%) 0.000003879 α 1.874632915
149 RY*(8)C14 s(0.63%)p0.51(0.32%)d99.99(99.04%) 0.000000448 α 2.017534447
150 RY*(9)C14 s(0.01%)p1.00(0.29%)d99.99(99.70%) 0.000003597 α 2.164794389
151 RY*(10)C14 s(0.05%)p86.45(4.53%)d99.99(95.42%) 0.000003299 α 1.993787892
152 RY*(1)H15 s(100.00%) 0.000499193 α 0.644607387
153 RY*(1)H16 s(100.00%) 0.000858433 α 0.658820939
154 RY*(1)H17 s(100.00%) 0.001731394 α 0.652830311
155 RY*(1)H18 s(100.00%) 0.000556258 α 0.616390162
156 RY*(1)H19 s(100.00%) 0.001104451 α 0.667929766
157 RY*(1)H20 s(100.00%) 0.001813351 α 0.678707425
158 BD(1)C1(C2) 1s(27.89%)p2.58(72.06%)d0.00(0.05%) 0.499593108 β -0.084380164
159 BD(1)C2(C1) 2s(31.52%)p2.17(68.44%)d0.00(0.03%) 0.498285731 β -0.087355720
160 BD(1)C1(C13) 1s(27.51%)p2.63(72.45%)d0.00(0.03%) 0.538756730 β -0.110781844
161 BD(1)C13(C1) 13s(33.67%)p1.97(66.29%)d0.00(0.03%) 0.458794165 β -0.038008234
162 BD(1)C1(H19) 1s(22.40%)p3.46(77.53%)d0.00(0.07%) 0.621117612 β -0.130020495
163 BD(1)H19(C1) 19s(100.00%) 0.365773129 β 0.090171886
164 BD(1)C1(H20) 1s(22.23%)p3.50(77.70%)d0.00(0.07%) 0.623304624 β -0.132147956
165 BD(1)H20(C1) 20s(100.00%) 0.351296375 β 0.094315389
166 BD(1)C2(C3) 2s(34.57%)p1.89(65.40%)d0.00(0.04%) 0.506333768 β -0.049602942
167 BD(1)C3(C2) 3s(35.46%)p1.82(64.50%)d0.00(0.04%) 0.492741167 β -0.033547124
168 BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.492544572 β -0.085807387
169 BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.505363142 β -0.094193567
170 BD(1)C2(C7) 2s(33.88%)p1.95(66.08%)d0.00(0.04%) 0.506149641 β -0.051288765
171 BD(1)C7(C2) 7s(35.14%)p1.84(64.82%)d0.00(0.04%) 0.492837742 β -0.034275551
172 BD(1)C3(C4) 3s(35.39%)p1.82(64.57%)d0.00(0.04%) 0.500558473 β -0.044799711
173 BD(1)C4(C3) 4s(35.22%)p1.84(64.74%)d0.00(0.04%) 0.496708272 β -0.039874722
174 BD(1)C3(H12) 3s(29.10%)p2.43(70.85%)d0.00(0.05%) 0.613785437 β -0.127762941
175 BD(1)H12(C3) 12s(100.00%) 0.383944549 β 0.096642815
176 BD(1)C4(C5) 4s(35.28%)p1.83(64.68%)d0.00(0.04%) 0.499492863 β -0.043467046
177 BD(1)C5(C4) 5s(35.19%)p1.84(64.77%)d0.00(0.04%) 0.498657924 β -0.042120479
178 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.497517845 β -0.093843869
179 BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.504424815 β -0.094508427
180 BD(1)C4(H11) 4s(29.46%)p2.39(70.49%)d0.00(0.05%) 0.615271284 β -0.128330339
181 BD(1)H11(C4) 11s(100.00%) 0.382246351 β 0.100202439
182 BD(1)C5(C6) 5s(35.11%)p1.85(64.85%)d0.00(0.04%) 0.498731791 β -0.042919364
183 BD(1)C6(C5) 6s(35.19%)p1.84(64.77%)d0.00(0.04%) 0.499469398 β -0.044204374
184 BD(1)C5(H10) 5s(29.66%)p2.37(70.29%)d0.00(0.05%) 0.615407029 β -0.128383025
185 BD(1)H10(C5) 10s(100.00%) 0.382273717 β 0.100956353
186 BD(1)C6(C7) 6s(35.33%)p1.83(64.63%)d0.00(0.04%) 0.497027684 β -0.038653630
187 BD(1)C7(C6) 7s(35.50%)p1.82(64.46%)d0.00(0.04%) 0.500247782 β -0.042430330
188 BD(2)C6(C7) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.497242945 β -0.093584843
189 BD(2)C7(C6) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.502975008 β -0.093492875
190 BD(1)C6(H9) 6s(29.45%)p2.39(70.50%)d0.00(0.05%) 0.615383823 β -0.128067282
191 BD(1)H9(C6) 9s(100.00%) 0.382174041 β 0.100674739
192 BD(1)C7(H8) 7s(29.32%)p2.41(70.63%)d0.00(0.05%) 0.615260518 β -0.126304718
193 BD(1)H8(C7) 8s(100.00%) 0.381700539 β 0.101751735
194 BD(1)C13(C14) 13s(34.01%)p1.94(65.96%)d0.00(0.03%) 0.467548430 β -0.042557815
195 BD(1)C14(C13) 14s(28.79%)p2.47(71.17%)d0.00(0.04%) 0.531296373 β -0.104381951
196 BD(1)C13(H18) 13s(30.06%)p2.33(69.89%)d0.00(0.05%) 0.586916768 β -0.085891011
197 BD(1)H18(C13) 18s(100.00%) 0.411952720 β 0.089458357
198 BD(1)C14(H15) 14s(24.25%)p3.12(75.69%)d0.00(0.06%) 0.619392658 β -0.126959386
199 BD(1)H15(C14) 15s(100.00%) 0.374721676 β 0.093336133
200 BD(1)C14(H16) 14s(23.90%)p3.18(76.04%)d0.00(0.07%) 0.618032592 β -0.128103678
201 BD(1)H16(C14) 16s(100.00%) 0.374630857 β 0.088067751
202 BD(1)C14(H17) 14s(23.09%)p3.33(76.84%)d0.00(0.07%) 0.621309989 β -0.132133954
203 BD(1)H17(C14) 17s(100.00%) 0.353858180 β 0.092932583
204 CR(1)C1 s(100.00%)p0.00(0.00%) 0.999622086 β -10.049168885
205 CR(1)C2 s(100.00%) 0.999509955 β -10.039155098
206 CR(1)C3 s(100.00%)p0.00(0.00%) 0.999511924 β -10.031924182
207 CR(1)C4 s(100.00%)p0.00(0.00%) 0.999549747 β -10.037030744
208 CR(1)C5 s(100.00%)p0.00(0.00%) 0.999547450 β -10.036442667
209 CR(1)C6 s(100.00%)p0.00(0.00%) 0.999550548 β -10.036929608
210 CR(1)C7 s(100.00%)p0.00(0.00%) 0.999512650 β -10.030790399
211 CR(1)C13 s(100.00%)p0.00(0.00%) 0.999638865 β -10.052450036
212 CR(1)C14 s(100.00%)p0.00(0.00%) 0.999712814 β -10.050135705
213 LP(1)C13 s(2.30%)p42.50(97.70%)d0.00(0.00%) 0.068786879 β 0.015480543
214 RY*(1)C1 s(0.13%)p99.99(94.15%)d45.08(5.72%) 0.002269110 β 0.946660522
215 RY*(2)C1 s(5.47%)p13.51(73.99%)d3.75(20.54%) 0.001041363 β 0.888897049
216 RY*(3)C1 s(5.24%)p4.42(23.18%)d13.66(71.58%) 0.000262532 β 1.213273581
217 RY*(4)C1 s(3.24%)p17.55(56.84%)d12.33(39.92%) 0.000162629 β 1.336508375
218 RY*(5)C1 s(22.61%)p1.37(31.04%)d2.05(46.35%) 0.000090702 β 1.638742248
219 RY*(6)C1 s(47.28%)p0.19(9.16%)d0.92(43.56%) 0.000013019 β 2.028405335
220 RY*(7)C1 s(99.69%)p0.00(0.28%)d0.00(0.03%) 0.000006609 β 4.293056909
221 RY*(8)C1 s(1.20%)p0.33(0.39%)d82.09(98.41%) 0.000007009 β 1.986018018
222 RY*(9)C1 s(4.22%)p1.46(6.17%)d21.24(89.61%) 0.000010512 β 2.184634027
223 RY*(10)C1 s(10.89%)p0.46(5.05%)d7.72(84.06%) 0.000012223 β 2.062523618
224 RY*(1)C2 s(2.28%)p40.26(91.85%)d2.57(5.87%) 0.002642503 β 1.309203007
225 RY*(2)C2 s(0.87%)p99.99(94.84%)d4.90(4.28%) 0.002157766 β 1.063217568
226 RY*(3)C2 s(6.94%)p11.98(83.23%)d1.42(9.83%) 0.001205633 β 0.857088645
227 RY*(4)C2 s(19.10%)p0.26(4.98%)d3.98(75.92%) 0.000322917 β 1.940669273
228 RY*(5)C2 s(69.05%)p0.09(6.01%)d0.36(24.95%) 0.000188985 β 1.118071774
229 RY*(6)C2 s(1.46%)p3.14(4.59%)d64.26(93.95%) 0.000110916 β 2.352266229
230 RY*(7)C2 s(0.49%)p15.86(7.70%)d99.99(91.82%) 0.000060898 β 1.848157431
231 RY*(8)C2 s(69.75%)p0.00(0.05%)d0.43(30.20%) 0.000038372 β 2.835024416
232 RY*(9)C2 s(0.31%)p21.78(6.80%)d99.99(92.89%) 0.000020141 β 3.724415918
233 RY*(10)C2 s(29.78%)p0.00(0.06%)d2.36(70.16%) 0.000012776 β 2.305443550
234 RY*(1)C3 s(0.17%)p99.99(92.42%)d43.68(7.41%) 0.002431085 β 1.290728335
235 RY*(2)C3 s(0.02%)p99.99(97.62%)d99.99(2.36%) 0.001200996 β 0.774134092
236 RY*(3)C3 s(0.05%)p99.99(7.48%)d99.99(92.48%) 0.000311244 β 1.841033636
237 RY*(4)C3 s(0.53%)p99.99(84.91%)d27.48(14.56%) 0.000225331 β 0.831733013
238 RY*(5)C3 s(94.43%)p0.00(0.42%)d0.05(5.15%) 0.000119443 β 1.142605876
239 RY*(6)C3 s(2.66%)p0.86(2.28%)d35.75(95.06%) 0.000046304 β 2.355271177
240 RY*(7)C3 s(60.79%)p0.00(0.28%)d0.64(38.92%) 0.000023199 β 3.495484498
241 RY*(8)C3 s(2.22%)p3.20(7.12%)d40.78(90.66%) 0.000004275 β 1.778445270
242 RY*(9)C3 s(3.24%)p2.29(7.43%)d27.58(89.33%) 0.000007950 β 2.257849095
243 RY*(10)C3 s(35.93%)p0.00(0.16%)d1.78(63.91%) 0.000003377 β 2.901435690
244 RY*(1)C4 s(0.31%)p99.99(92.36%)d23.46(7.33%) 0.002419209 β 1.279615701
245 RY*(2)C4 s(0.16%)p99.99(98.36%)d9.39(1.48%) 0.001459097 β 0.718691305
246 RY*(3)C4 s(0.00%)p1.00(0.24%)d99.99(99.76%) 0.000320478 β 1.955657120
247 RY*(4)C4 s(0.09%)p99.99(89.01%)d99.99(10.90%) 0.000206183 β 0.733108702
248 RY*(5)C4 s(97.48%)p0.00(0.28%)d0.02(2.23%) 0.000125719 β 1.136305337
249 RY*(6)C4 s(0.07%)p22.91(1.51%)d99.99(98.42%) 0.000050420 β 2.372713685
250 RY*(7)C4 s(97.88%)p0.00(0.20%)d0.02(1.92%) 0.000014640 β 4.062569895
251 RY*(8)C4 s(2.06%)p4.75(9.81%)d42.72(88.13%) 0.000000499 β 1.792574815
252 RY*(9)C4 s(1.94%)p3.91(7.57%)d46.74(90.49%) 0.000008247 β 2.204770633
253 RY*(10)C4 s(0.05%)p16.86(0.79%)d99.99(99.16%) 0.000010247 β 2.254375746
254 RY*(1)C5 s(0.43%)p99.99(91.81%)d18.07(7.76%) 0.002347591 β 1.284485462
255 RY*(2)C5 s(0.00%)p1.00(98.50%)d0.02(1.50%) 0.001352931 β 0.713923839
256 RY*(3)C5 s(0.00%)p1.00(2.32%)d42.17(97.68%) 0.000303687 β 1.898587553
257 RY*(4)C5 s(0.04%)p99.99(87.90%)d99.99(12.06%) 0.000238626 β 0.775736866
258 RY*(5)C5 s(96.54%)p0.00(0.09%)d0.03(3.37%) 0.000110257 β 1.134727183
259 RY*(6)C5 s(0.00%)p1.00(1.55%)d63.51(98.45%) 0.000051065 β 2.373436786
260 RY*(7)C5 s(99.70%)p0.00(0.04%)d0.00(0.27%) 0.000014408 β 4.115661423
261 RY*(8)C5 s(0.21%)p0.51(0.11%)d99.99(99.68%) 0.000010813 β 2.293185748
262 RY*(9)C5 s(2.84%)p2.84(8.07%)d31.34(89.09%) 0.000007197 β 2.177463204
263 RY*(10)C5 s(0.27%)p35.97(9.76%)d99.99(89.97%) 0.000000258 β 1.730144000
264 RY*(1)C6 s(0.28%)p99.99(92.36%)d25.83(7.35%) 0.002426812 β 1.279860409
265 RY*(2)C6 s(0.28%)p99.99(98.25%)d5.34(1.48%) 0.001473252 β 0.719720621
266 RY*(3)C6 s(0.01%)p99.99(1.50%)d99.99(98.49%) 0.000328047 β 1.915337556
267 RY*(4)C6 s(1.17%)p74.57(87.19%)d9.96(11.64%) 0.000203177 β 0.775713134
268 RY*(5)C6 s(96.17%)p0.01(1.22%)d0.03(2.61%) 0.000132880 β 1.140389331
269 RY*(6)C6 s(0.18%)p8.17(1.49%)d99.99(98.32%) 0.000050922 β 2.372673388
270 RY*(7)C6 s(98.79%)p0.00(0.12%)d0.01(1.09%) 0.000014160 β 4.104818244
271 RY*(8)C6 s(1.05%)p9.69(10.21%)d84.26(88.74%) 0.000010767 β 2.302121554
272 RY*(9)C6 s(2.03%)p3.74(7.61%)d44.41(90.35%) 0.000007898 β 2.201914689
273 RY*(10)C6 s(0.06%)p3.20(0.19%)d99.99(99.75%) 0.000000252 β 1.706388459
274 RY*(1)C7 s(0.03%)p99.99(92.54%)d99.99(7.43%) 0.002350933 β 1.293264879
275 RY*(2)C7 s(0.22%)p99.99(97.55%)d9.89(2.22%) 0.001276650 β 0.790843412
276 RY*(3)C7 s(0.68%)p0.26(0.17%)d99.99(99.14%) 0.000297961 β 1.952711371
277 RY*(4)C7 s(0.27%)p99.99(90.50%)d34.27(9.23%) 0.000223442 β 0.720331387
278 RY*(5)C7 s(96.82%)p0.00(0.44%)d0.03(2.73%) 0.000140051 β 1.073135063
279 RY*(6)C7 s(3.09%)p0.71(2.21%)d30.65(94.70%) 0.000047594 β 2.396116057
280 RY*(7)C7 s(98.11%)p0.00(0.11%)d0.02(1.78%) 0.000016165 β 4.155315105
281 RY*(8)C7 s(0.15%)p54.52(8.14%)d99.99(91.71%) 0.000007479 β 1.792248924
282 RY*(9)C7 s(0.16%)p45.66(7.25%)d99.99(92.59%) 0.000016174 β 2.248879293
283 RY*(10)C7 s(0.51%)p2.36(1.20%)d99.99(98.29%) 0.000009371 β 2.298194106
284 RY*(1)H8 s(100.00%) 0.000487291 β 0.592912161
285 RY*(1)H9 s(100.00%) 0.000443003 β 0.570546614
286 RY*(1)H10 s(100.00%) 0.000421443 β 0.569756581
287 RY*(1)H11 s(100.00%) 0.000439964 β 0.569893737
288 RY*(1)H12 s(100.00%) 0.000520863 β 0.586332566
289 RY*(1)C13 s(1.60%)p59.41(95.23%)d1.97(3.16%) 0.001194922 β 1.139042102
290 RY*(2)C13 s(8.50%)p9.28(78.87%)d1.48(12.62%) 0.000638740 β 0.866868898
291 RY*(3)C13 s(0.38%)p99.99(89.69%)d26.46(9.94%) 0.000164864 β 1.023270858
292 RY*(4)C13 s(75.98%)p0.13(9.83%)d0.19(14.18%) 0.000132480 β 1.051386523
293 RY*(5)C13 s(10.04%)p0.15(1.46%)d8.82(88.50%) 0.000120205 β 1.875933518
294 RY*(6)C13 s(2.23%)p5.56(12.39%)d38.29(85.38%) 0.000052118 β 2.088624550
295 RY*(7)C13 s(11.02%)p0.70(7.71%)d7.37(81.27%) 0.000005539 β 4.201227338
296 RY*(8)C13 s(16.43%)p0.13(2.06%)d4.96(81.52%) 0.000015090 β 2.105477463
297 RY*(9)C13 s(72.46%)p0.03(2.18%)d0.35(25.36%) 0.000002753 β 1.924800072
298 RY*(10)C13 s(1.32%)p0.56(0.74%)d74.35(97.95%) 0.000009573 β 1.869219780
299 RY*(1)C14 s(0.48%)p99.99(90.31%)d19.05(9.21%) 0.001199735 β 0.839838054
300 RY*(2)C14 s(0.35%)p89.10(30.82%)d99.99(68.83%) 0.000241061 β 0.680948433
301 RY*(3)C14 s(11.97%)p7.30(87.41%)d0.05(0.62%) 0.000048040 β 1.051892893
302 RY*(4)C14 s(30.42%)p1.42(43.27%)d0.86(26.31%) 0.000000483 β 4.024670257
303 RY*(5)C14 s(95.68%)p0.04(3.91%)d0.00(0.40%) 0.000003776 β 1.107404549
304 RY*(6)C14 s(60.37%)p0.50(30.28%)d0.15(9.35%) 0.000006643 β 1.969567340
305 RY*(7)C14 s(0.01%)p1.00(9.12%)d9.97(90.88%) 0.000005939 β 1.821916388
306 RY*(8)C14 s(0.63%)p0.51(0.32%)d99.99(99.04%) 0.000000556 β 1.979163268
307 RY*(9)C14 s(0.01%)p1.00(0.29%)d99.99(99.70%) 0.000006410 β 2.096751645
308 RY*(10)C14 s(0.05%)p86.45(4.53%)d99.99(95.42%) 0.000002762 β 2.050772084
309 RY*(1)H15 s(100.00%) 0.000370304 β 0.645066288
310 RY*(1)H16 s(100.00%) 0.000444328 β 0.659153383
311 RY*(1)H17 s(100.00%) 0.000221854 β 0.653075057
312 RY*(1)H18 s(100.00%) 0.000553802 β 0.618539297
313 RY*(1)H19 s(100.00%) 0.000706759 β 0.668384267
314 RY*(1)H20 s(100.00%) 0.000446567 β 0.679168584

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 697, 698 0.989167707 α -0.603932865
2 BD(1)C1-C13 699, 700 0.991476726 α -0.618434044
3 BD(1)C1-H19 701, 702 0.986945833 α -0.485128137
4 BD(1)C1-H20 703, 704 0.994020770 α -0.487678130
5 BD(1)C2-C3 705, 706 0.988135232 α -0.677220449
6 BD(2)C2-C3 707, 708 0.829513631 α -0.232173893
7 BD(1)C2-C7 709, 710 0.987364725 α -0.672797945
8 BD(1)C3-C4 711, 712 0.989872854 α -0.677206858
9 BD(1)C3-H12 713, 714 0.991155190 α -0.507774102
10 BD(1)C4-C5 715, 716 0.990352121 α -0.678687477
11 BD(2)C4-C5 717, 718 0.836597721 α -0.235036147
12 BD(1)C4-H11 719, 720 0.991479491 α -0.510191728
13 BD(1)C5-C6 721, 722 0.990402728 α -0.677166310
14 BD(1)C5-H10 723, 724 0.991591111 α -0.510523276
15 BD(1)C6-C7 725, 726 0.989935035 α -0.678547097
16 BD(2)C6-C7 727, 728 0.837672491 α -0.234773101
17 BD(1)C6-H9 729, 730 0.991531668 α -0.509827189
18 BD(1)C7-H8 731, 732 0.991028773 α -0.506036294
19 BD(1)C13-C14 733, 734 0.995888247 α -0.624507839
20 BD(1)C13-H18 735, 736 0.992538937 α -0.511664180
21 BD(1)C14-H15 737, 738 0.995292231 α -0.492784545
22 BD(1)C14-H16 739, 740 0.995700741 α -0.492594931
23 BD(1)C14-H17 741, 742 0.998074143 α -0.491740552
24 CR(1)C1 743 0.999619876 α -10.048348431
25 CR(1)C2 744 0.999512407 α -10.039422192
26 CR(1)C3 745 0.999511848 α -10.031889804
27 CR(1)C4 746 0.999549751 α -10.037065307
28 CR(1)C5 747 0.999547776 α -10.036428550
29 CR(1)C6 748 0.999550551 α -10.036962736
30 CR(1)C7 749 0.999512741 α -10.030803442
31 CR(1)C13 750 0.999674332 α -10.064809710
32 CR(1)C14 751 0.999714369 α -10.049315659
33 LP(1)C13 752 0.937522629 α -0.191699549
34 RY*(1)C1 753 0.002472282 α 1.001357807
35 RY*(2)C1 754 0.001146949 α 1.018465218
36 RY*(3)C1 755 0.000661499 α 1.669288238
37 RY*(4)C1 756 0.000251234 α 1.256835254
38 RY*(5)C1 757 0.000144917 α 1.495731695
39 RY*(6)C1 758 0.000087633 α 1.619273763
40 RY*(7)C1 759 0.000006427 α 4.303569136
41 RY*(8)C1 760 0.000006247 α 2.014265179
42 RY*(9)C1 761 0.000008417 α 2.079360020
43 RY*(10)C1 762 0.000013961 α 2.115667690
44 RY*(1)C2 763 0.002676684 α 1.298084811
45 RY*(2)C2 764 0.002173197 α 1.065194705
46 RY*(3)C2 765 0.001247599 α 0.870300537
47 RY*(4)C2 766 0.000334042 α 1.709932763
48 RY*(5)C2 767 0.000296399 α 1.268468298
49 RY*(6)C2 768 0.000105211 α 2.367178939
50 RY*(7)C2 769 0.000068467 α 1.868906475
51 RY*(8)C2 770 0.000030793 α 3.762620954
52 RY*(9)C2 771 0.000035057 α 2.312593363
53 RY*(10)C2 772 0.000007351 α 2.825176805
54 RY*(1)C3 773 0.002457912 α 1.291471419
55 RY*(2)C3 774 0.001231949 α 0.770526620
56 RY*(3)C3 775 0.000313629 α 1.861885402
57 RY*(4)C3 776 0.000247349 α 0.801980499
58 RY*(5)C3 777 0.000122268 α 1.142111560
59 RY*(6)C3 778 0.000046105 α 2.352684296
60 RY*(7)C3 779 0.000023434 α 3.478635147
61 RY*(8)C3 780 0.000005313 α 1.807185420
62 RY*(9)C3 781 0.000007850 α 2.262158868
63 RY*(10)C3 782 0.000003314 α 2.900536375
64 RY*(1)C4 783 0.002420036 α 1.279626089
65 RY*(2)C4 784 0.001457668 α 0.718676058
66 RY*(3)C4 785 0.000317260 α 1.952953802
67 RY*(4)C4 786 0.000214121 α 0.731736501
68 RY*(5)C4 787 0.000125487 α 1.136409948
69 RY*(6)C4 788 0.000050746 α 2.373025878
70 RY*(7)C4 789 0.000014664 α 4.058343153
71 RY*(8)C4 790 0.000000581 α 1.799751640
72 RY*(9)C4 791 0.000008359 α 2.204540532
73 RY*(10)C4 792 0.000010393 α 2.254314774
74 RY*(1)C5 793 0.002349463 α 1.284640668
75 RY*(2)C5 794 0.001353337 α 0.713870400
76 RY*(3)C5 795 0.000305470 α 1.922549528
77 RY*(4)C5 796 0.000239642 α 0.751239233
78 RY*(5)C5 797 0.000111250 α 1.132172784
79 RY*(6)C5 798 0.000051007 α 2.373532938
80 RY*(7)C5 799 0.000014391 α 4.116006761
81 RY*(8)C5 800 0.000010789 α 2.293745531
82 RY*(9)C5 801 0.000007387 α 2.179589417
83 RY*(10)C5 802 0.000000259 α 1.730582491
84 RY*(1)C6 803 0.002427307 α 1.279671664
85 RY*(2)C6 804 0.001471860 α 0.720060742
86 RY*(3)C6 805 0.000323137 α 1.936105379
87 RY*(4)C6 806 0.000210280 α 0.749917441
88 RY*(5)C6 807 0.000134362 α 1.136489919
89 RY*(6)C6 808 0.000051665 α 2.375631693
90 RY*(7)C6 809 0.000014348 α 4.086247478
91 RY*(8)C6 810 0.000000923 α 1.740670375
92 RY*(9)C6 811 0.000007900 α 2.199473253
93 RY*(10)C6 812 0.000010830 α 2.293690742
94 RY*(1)C7 813 0.002387927 α 1.294364831
95 RY*(2)C7 814 0.001387335 α 0.782591646
96 RY*(3)C7 815 0.000301857 α 1.954206151
97 RY*(4)C7 816 0.000232360 α 0.734069016
98 RY*(5)C7 817 0.000142238 α 1.075138152
99 RY*(6)C7 818 0.000048617 α 2.387992439
100 RY*(7)C7 819 0.000016245 α 4.164579733
101 RY*(8)C7 820 0.000008061 α 1.780812405
102 RY*(9)C7 821 0.000016073 α 2.250660493
103 RY*(10)C7 822 0.000009879 α 2.297264538
104 RY*(1)H8 823 0.000766862 α 0.592991408
105 RY*(1)H9 824 0.000444567 α 0.570536731
106 RY*(1)H10 825 0.000423620 α 0.569763294
107 RY*(1)H11 826 0.000439062 α 0.569882767
108 RY*(1)H12 827 0.000609749 α 0.586352472
109 RY*(1)C13 828 0.002573261 α 0.669607465
110 RY*(2)C13 829 0.001198172 α 1.145812102
111 RY*(3)C13 830 0.000593165 α 0.856694725
112 RY*(4)C13 831 0.000173319 α 1.097875028
113 RY*(5)C13 832 0.000150902 α 1.808806127
114 RY*(6)C13 833 0.000047649 α 2.067028519
115 RY*(7)C13 834 0.000042415 α 2.265396395
116 RY*(8)C13 835 0.000013975 α 2.366970767
117 RY*(9)C13 836 0.000000784 α 3.547904241
118 RY*(10)C13 837 0.000000921 α 1.963441181
119 RY*(1)C14 838 0.001315393 α 0.828891626
120 RY*(2)C14 839 0.000880556 α 1.643415065
121 RY*(3)C14 840 0.000226202 α 0.641130430
122 RY*(4)C14 841 0.000032503 α 1.347327847
123 RY*(5)C14 842 0.000000547 α 3.856305114
124 RY*(6)C14 843 0.000001694 α 1.254036218
125 RY*(7)C14 844 0.000003879 α 1.874632915
126 RY*(8)C14 845 0.000000448 α 2.017534447
127 RY*(9)C14 846 0.000003597 α 2.164794389
128 RY*(10)C14 847 0.000003299 α 1.993787892
129 RY*(1)H15 848 0.000499193 α 0.644607387
130 RY*(1)H16 849 0.000858433 α 0.658820939
131 RY*(1)H17 850 0.001731394 α 0.652830311
132 RY*(1)H18 851 0.000556258 α 0.616390162
133 RY*(1)H19 852 0.001104451 α 0.667929766
134 RY*(1)H20 853 0.001813351 α 0.678707425
135 BD*(1)C1-C2 0.012537797 α 0.431250617
136 BD*(1)C1-C13 0.007425558 α 0.434017213
137 BD*(1)C1-H19 0.012907185 α 0.437589955
138 BD*(1)C1-H20 0.021628560 α 0.427063661
139 BD*(1)C2-C3 0.010825045 α 0.593844468
140 BD*(2)C2-C3 0.169749599 α 0.051565217
141 BD*(1)C2-C7 0.011828023 α 0.587185051
142 BD*(1)C3-C4 0.007422173 α 0.592486252
143 BD*(1)C3-H12 0.006949674 α 0.476724384
144 BD*(1)C4-C5 0.007832751 α 0.593000387
145 BD*(2)C4-C5 0.166051298 α 0.046491733
146 BD*(1)C4-H11 0.006054056 α 0.481965825
147 BD*(1)C5-C6 0.007937559 α 0.589999469
148 BD*(1)C5-H10 0.006154613 α 0.483118079
149 BD*(1)C6-C7 0.007387003 α 0.597225472
150 BD*(2)C6-C7 0.161803231 α 0.047786314
151 BD*(1)C6-H9 0.006134220 α 0.482276086
152 BD*(1)C7-H8 0.007201144 α 0.481763421
153 BD*(1)C13-C14 0.002900154 α 0.442893308
154 BD*(1)C13-H18 0.006069933 α 0.486775139
155 BD*(1)C14-H15 0.004424566 α 0.456155829
156 BD*(1)C14-H16 0.008851312 α 0.445555989
157 BD*(1)C14-H17 0.019461535 α 0.428319235
158 BD(1)C1-C2 854, 855 0.987924054 β -0.602674085
159 BD(1)C1-C13 856, 857 0.990679665 β -0.603002367
160 BD(1)C1-H19 858, 859 0.980209144 β -0.481424458
161 BD(1)C1-H20 860, 861 0.971639203 β -0.478822378
162 BD(1)C2-C3 862, 863 0.988192509 β -0.677214522
163 BD(2)C2-C3 864, 865 0.828146761 β -0.231874060
164 BD(1)C2-C7 866, 867 0.987444918 β -0.673032420
165 BD(1)C3-C4 868, 869 0.989842419 β -0.677191999
166 BD(1)C3-H12 870, 871 0.991130007 β -0.507755790
167 BD(1)C4-C5 872, 873 0.990330620 β -0.678627961
168 BD(2)C4-C5 874, 875 0.835254373 β -0.234869092
169 BD(1)C4-H11 876, 877 0.991469041 β -0.510132845
170 BD(1)C5-C6 878, 879 0.990326093 β -0.677140966
171 BD(1)C5-H10 880, 881 0.991553462 β -0.510551146
172 BD(1)C6-C7 882, 883 0.989921773 β -0.678445280
173 BD(2)C6-C7 884, 885 0.837193593 β -0.234709839
174 BD(1)C6-H9 886, 887 0.991485925 β -0.509741056
175 BD(1)C7-H8 888, 889 0.990673098 β -0.505671340
176 BD(1)C13-C14 890, 891 0.995852852 β -0.609829787
177 BD(1)C13-H18 892, 893 0.993070059 β -0.496167804
178 BD(1)C14-H15 894, 895 0.991956207 β -0.490829089
179 BD(1)C14-H16 896, 897 0.989750167 β -0.489317598
180 BD(1)C14-H17 898, 899 0.974195816 β -0.482832503
181 CR(1)C1 900 0.999622086 β -10.049168885
182 CR(1)C2 901 0.999509955 β -10.039155098
183 CR(1)C3 902 0.999511924 β -10.031924182
184 CR(1)C4 903 0.999549747 β -10.037030744
185 CR(1)C5 904 0.999547450 β -10.036442667
186 CR(1)C6 905 0.999550548 β -10.036929608
187 CR(1)C7 906 0.999512650 β -10.030790399
188 CR(1)C13 907 0.999638865 β -10.052450036
189 CR(1)C14 908 0.999712814 β -10.050135705
190 LP(1)C13 909 0.068786879 β 0.015480543
191 RY*(1)C1 910 0.002269110 β 0.946660522
192 RY*(2)C1 911 0.001041363 β 0.888897049
193 RY*(3)C1 912 0.000262532 β 1.213273581
194 RY*(4)C1 913 0.000162629 β 1.336508375
195 RY*(5)C1 914 0.000090702 β 1.638742248
196 RY*(6)C1 915 0.000013019 β 2.028405335
197 RY*(7)C1 916 0.000006609 β 4.293056909
198 RY*(8)C1 917 0.000007009 β 1.986018018
199 RY*(9)C1 918 0.000010512 β 2.184634027
200 RY*(10)C1 919 0.000012223 β 2.062523618
201 RY*(1)C2 920 0.002642503 β 1.309203007
202 RY*(2)C2 921 0.002157766 β 1.063217568
203 RY*(3)C2 922 0.001205633 β 0.857088645
204 RY*(4)C2 923 0.000322917 β 1.940669273
205 RY*(5)C2 924 0.000188985 β 1.118071774
206 RY*(6)C2 925 0.000110916 β 2.352266229
207 RY*(7)C2 926 0.000060898 β 1.848157431
208 RY*(8)C2 927 0.000038372 β 2.835024416
209 RY*(9)C2 928 0.000020141 β 3.724415918
210 RY*(10)C2 929 0.000012776 β 2.305443550
211 RY*(1)C3 930 0.002431085 β 1.290728335
212 RY*(2)C3 931 0.001200996 β 0.774134092
213 RY*(3)C3 932 0.000311244 β 1.841033636
214 RY*(4)C3 933 0.000225331 β 0.831733013
215 RY*(5)C3 934 0.000119443 β 1.142605876
216 RY*(6)C3 935 0.000046304 β 2.355271177
217 RY*(7)C3 936 0.000023199 β 3.495484498
218 RY*(8)C3 937 0.000004275 β 1.778445270
219 RY*(9)C3 938 0.000007950 β 2.257849095
220 RY*(10)C3 939 0.000003377 β 2.901435690
221 RY*(1)C4 940 0.002419209 β 1.279615701
222 RY*(2)C4 941 0.001459097 β 0.718691305
223 RY*(3)C4 942 0.000320478 β 1.955657120
224 RY*(4)C4 943 0.000206183 β 0.733108702
225 RY*(5)C4 944 0.000125719 β 1.136305337
226 RY*(6)C4 945 0.000050420 β 2.372713685
227 RY*(7)C4 946 0.000014640 β 4.062569895
228 RY*(8)C4 947 0.000000499 β 1.792574815
229 RY*(9)C4 948 0.000008247 β 2.204770633
230 RY*(10)C4 949 0.000010247 β 2.254375746
231 RY*(1)C5 950 0.002347591 β 1.284485462
232 RY*(2)C5 951 0.001352931 β 0.713923839
233 RY*(3)C5 952 0.000303687 β 1.898587553
234 RY*(4)C5 953 0.000238626 β 0.775736866
235 RY*(5)C5 954 0.000110257 β 1.134727183
236 RY*(6)C5 955 0.000051065 β 2.373436786
237 RY*(7)C5 956 0.000014408 β 4.115661423
238 RY*(8)C5 957 0.000010813 β 2.293185748
239 RY*(9)C5 958 0.000007197 β 2.177463204
240 RY*(10)C5 959 0.000000258 β 1.730144000
241 RY*(1)C6 960 0.002426812 β 1.279860409
242 RY*(2)C6 961 0.001473252 β 0.719720621
243 RY*(3)C6 962 0.000328047 β 1.915337556
244 RY*(4)C6 963 0.000203177 β 0.775713134
245 RY*(5)C6 964 0.000132880 β 1.140389331
246 RY*(6)C6 965 0.000050922 β 2.372673388
247 RY*(7)C6 966 0.000014160 β 4.104818244
248 RY*(8)C6 967 0.000010767 β 2.302121554
249 RY*(9)C6 968 0.000007898 β 2.201914689
250 RY*(10)C6 969 0.000000252 β 1.706388459
251 RY*(1)C7 970 0.002350933 β 1.293264879
252 RY*(2)C7 971 0.001276650 β 0.790843412
253 RY*(3)C7 972 0.000297961 β 1.952711371
254 RY*(4)C7 973 0.000223442 β 0.720331387
255 RY*(5)C7 974 0.000140051 β 1.073135063
256 RY*(6)C7 975 0.000047594 β 2.396116057
257 RY*(7)C7 976 0.000016165 β 4.155315105
258 RY*(8)C7 977 0.000007479 β 1.792248924
259 RY*(9)C7 978 0.000016174 β 2.248879293
260 RY*(10)C7 979 0.000009371 β 2.298194106
261 RY*(1)H8 980 0.000487291 β 0.592912161
262 RY*(1)H9 981 0.000443003 β 0.570546614
263 RY*(1)H10 982 0.000421443 β 0.569756581
264 RY*(1)H11 983 0.000439964 β 0.569893737
265 RY*(1)H12 984 0.000520863 β 0.586332566
266 RY*(1)C13 985 0.001194922 β 1.139042102
267 RY*(2)C13 986 0.000638740 β 0.866868898
268 RY*(3)C13 987 0.000164864 β 1.023270858
269 RY*(4)C13 988 0.000132480 β 1.051386523
270 RY*(5)C13 989 0.000120205 β 1.875933518
271 RY*(6)C13 990 0.000052118 β 2.088624550
272 RY*(7)C13 991 0.000005539 β 4.201227338
273 RY*(8)C13 992 0.000015090 β 2.105477463
274 RY*(9)C13 993 0.000002753 β 1.924800072
275 RY*(10)C13 994 0.000009573 β 1.869219780
276 RY*(1)C14 995 0.001199735 β 0.839838054
277 RY*(2)C14 996 0.000241061 β 0.680948433
278 RY*(3)C14 997 0.000048040 β 1.051892893
279 RY*(4)C14 998 0.000000483 β 4.024670257
280 RY*(5)C14 999 0.000003776 β 1.107404549
281 RY*(6)C14 1000 0.000006643 β 1.969567340
282 RY*(7)C14 1001 0.000005939 β 1.821916388
283 RY*(8)C14 1002 0.000000556 β 1.979163268
284 RY*(9)C14 1003 0.000006410 β 2.096751645
285 RY*(10)C14 1004 0.000002762 β 2.050772084
286 RY*(1)H15 1005 0.000370304 β 0.645066288
287 RY*(1)H16 1006 0.000444328 β 0.659153383
288 RY*(1)H17 1007 0.000221854 β 0.653075057
289 RY*(1)H18 1008 0.000553802 β 0.618539297
290 RY*(1)H19 1009 0.000706759 β 0.668384267
291 RY*(1)H20 1010 0.000446567 β 0.679168584
292 BD*(1)C1-C2 0.009954784 β 0.430938200
293 BD*(1)C1-C13 0.006871229 β 0.454212289
294 BD*(1)C1-H19 0.006681597 β 0.441575849
295 BD*(1)C1-H20 0.002961795 β 0.440989810
296 BD*(1)C2-C3 0.010882425 β 0.594064457
297 BD*(2)C2-C3 0.169760953 β 0.051873106
298 BD*(1)C2-C7 0.011542465 β 0.587468104
299 BD*(1)C3-C4 0.007424325 β 0.592517566
300 BD*(1)C3-H12 0.006599978 β 0.476635664
301 BD*(1)C4-C5 0.007820166 β 0.593040436
302 BD*(2)C4-C5 0.166688287 β 0.046516796
303 BD*(1)C4-H11 0.006048594 β 0.482004945
304 BD*(1)C5-C6 0.007875097 β 0.590017228
305 BD*(1)C5-H10 0.006127284 β 0.483124474
306 BD*(1)C6-C7 0.007353693 β 0.597361321
307 BD*(2)C6-C7 0.163024359 β 0.047632121
308 BD*(1)C6-H9 0.006071938 β 0.482348513
309 BD*(1)C7-H8 0.006287959 β 0.481118357
310 BD*(1)C13-C14 0.002991951 β 0.462890021
311 BD*(1)C13-H18 0.005799429 β 0.499735150
312 BD*(1)C14-H15 0.002158126 β 0.457205836
313 BD*(1)C14-H16 0.002913282 β 0.449281671
314 BD*(1)C14-H17 0.000972354 β 0.443631133

Quote

THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870