WebMO Job Summary

147312: C9H11 1-propylbenzyl radical Cs, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C9H11(2)
Symmetry CS
Basis 6-31G(d)
UB3LYP Energy -349.546627156 Hartree
Dipole Moment 0.4042 Debye
Server class (148206)
CPU time 61.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.7859381 0.15964171120
b 0.8508333 0.02838074399
c 0.7289054 0.02431366702

Partial Charges

Atom Symbol Charge
1 C -0.291303  
2 C -0.185247  
3 C 0.196396  
4 C -0.187153  
5 C -0.129730  
6 C -0.134428  
7 C -0.126552  
8 C -0.192130  
9 H 0.125150  
10 H 0.127163  
11 H 0.127012  
12 H 0.127409  
13 H 0.123628  
14 H 0.125456  
15 C -0.450474  
16 H 0.144745  
17 H 0.148593  
18 H 0.148593  
19 H 0.151435  
20 H 0.151435  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 1 α -10.19133
2 - 1 α -10.19031
3 - 1 α -10.18865
4 - 1 α -10.18608
5 - 1 α -10.18585
6 - 1 α -10.18526
7 - 1 α -10.18445
8 - 1 α -10.18383
9 - 1 α -10.17722
10 - 1 α -0.85064
11 - 1 α -0.79501
12 - 1 α -0.74615
13 - 1 α -0.7398
14 - 1 α -0.6703
15 - 1 α -0.61415
16 - 1 α -0.59312
17 - 1 α -0.55916
18 - 1 α -0.50727
19 - 1 α -0.46242
20 - 1 α -0.44931
21 - 1 α -0.44872
22 - 1 α -0.42679
23 - 1 α -0.41512
24 - 1 α -0.39563
25 - 1 α -0.37177
26 - 1 α -0.36905
27 - 1 α -0.35324
28 - 1 α -0.3499
29 - 1 α -0.339
30 - 1 α -0.326
31 - 1 α -0.27523
32 - 1 α -0.25092
33 - 1 α -0.16906
34 - 0 α 0.00421
35 - 0 α 0.02721
36 - 0 α 0.09841
37 - 0 α 0.10451
38 - 0 α 0.12028
39 - 0 α 0.14438
40 - 0 α 0.15535
41 - 0 α 0.15967
42 - 0 α 0.16675
43 - 0 α 0.16694
44 - 0 α 0.17395
45 - 0 α 0.18837
46 - 0 α 0.20265
47 - 0 α 0.2064
48 - 0 α 0.2468
49 - 0 α 0.25579
50 - 0 α 0.28698
51 - 0 α 0.31066
52 - 0 α 0.3369
53 - 0 α 0.35939
54 - 0 α 0.376
55 - 0 α 0.46331
56 - 0 α 0.51523
57 - 0 α 0.52018
58 - 0 α 0.53836
59 - 0 α 0.54456
60 - 0 α 0.55669
61 - 0 α 0.56639
62 - 0 α 0.57758
63 - 0 α 0.58196
64 - 0 α 0.59671
65 - 0 α 0.59801
66 - 0 α 0.60433
67 - 0 α 0.62132
68 - 0 α 0.62483
69 - 0 α 0.63611
70 - 0 α 0.64449
71 - 0 α 0.65841
72 - 0 α 0.67992
73 - 0 α 0.71144
74 - 0 α 0.77262
75 - 0 α 0.78283
76 - 0 α 0.7848
77 - 0 α 0.83241
78 - 0 α 0.83663
79 - 0 α 0.84113
80 - 0 α 0.85092
81 - 0 α 0.87026
82 - 0 α 0.8771
83 - 0 α 0.90426
84 - 0 α 0.90915
85 - 0 α 0.91333
86 - 0 α 0.92885
87 - 0 α 0.94499
88 - 0 α 0.94736
89 - 0 α 0.97207
90 - 0 α 0.98613
91 - 0 α 1.015
92 - 0 α 1.03489
93 - 0 α 1.08965
94 - 0 α 1.11562
95 - 0 α 1.16907
96 - 0 α 1.17871
97 - 0 α 1.25971
98 - 0 α 1.26353
99 - 0 α 1.28637
100 - 0 α 1.33853
101 - 0 α 1.37683
102 - 0 α 1.42279
103 - 0 α 1.44617
104 - 0 α 1.45239
105 - 0 α 1.46746
106 - 0 α 1.49301
107 - 0 α 1.49879
108 - 0 α 1.51669
109 - 0 α 1.57648
110 - 0 α 1.73052
111 - 0 α 1.77172
112 - 0 α 1.80412
113 - 0 α 1.83947
114 - 0 α 1.88717
115 - 0 α 1.90067
116 - 0 α 1.90393
117 - 0 α 1.91578
118 - 0 α 1.92981
119 - 0 α 1.97798
120 - 0 α 1.99939
121 - 0 α 2.01646
122 - 0 α 2.04982
123 - 0 α 2.07639
124 - 0 α 2.08027
125 - 0 α 2.14256
126 - 0 α 2.15338
127 - 0 α 2.16946
128 - 0 α 2.21215
129 - 0 α 2.27387
130 - 0 α 2.28214
131 - 0 α 2.30124
132 - 0 α 2.321
133 - 0 α 2.3403
134 - 0 α 2.34241
135 - 0 α 2.48779
136 - 0 α 2.49534
137 - 0 α 2.56981
138 - 0 α 2.58886
139 - 0 α 2.6256
140 - 0 α 2.63899
141 - 0 α 2.65003
142 - 0 α 2.74076
143 - 0 α 2.75818
144 - 0 α 2.77121
145 - 0 α 2.86784
146 - 0 α 2.95043
147 - 0 α 3.14564
148 - 0 α 3.41017
149 - 0 α 4.08089
150 - 0 α 4.10467
151 - 0 α 4.12467
152 - 0 α 4.16501
153 - 0 α 4.20989
154 - 0 α 4.3317
155 - 0 α 4.36751
156 - 0 α 4.48784
157 - 0 α 4.7159
158 - 1 β -10.19276
159 - 1 β -10.18936
160 - 1 β -10.18622
161 - 1 β -10.18551
162 - 1 β -10.18269
163 - 1 β -10.18255
164 - 1 β -10.182
165 - 1 β -10.18097
166 - 1 β -10.17718
167 - 1 β -0.84648
168 - 1 β -0.78672
169 - 1 β -0.74377
170 - 1 β -0.73705
171 - 1 β -0.65884
172 - 1 β -0.61094
173 - 1 β -0.59116
174 - 1 β -0.55285
175 - 1 β -0.50396
176 - 1 β -0.45944
177 - 1 β -0.4471
178 - 1 β -0.44278
179 - 1 β -0.42543
180 - 1 β -0.41438
181 - 1 β -0.39301
182 - 1 β -0.36675
183 - 1 β -0.36205
184 - 1 β -0.35127
185 - 1 β -0.34472
186 - 1 β -0.33671
187 - 1 β -0.32431
188 - 1 β -0.25553
189 - 1 β -0.24233
190 - 0 β -0.06936
191 - 0 β 0.01185
192 - 0 β 0.04829
193 - 0 β 0.09957
194 - 0 β 0.10548
195 - 0 β 0.12318
196 - 0 β 0.14607
197 - 0 β 0.15702
198 - 0 β 0.16126
199 - 0 β 0.16878
200 - 0 β 0.17502
201 - 0 β 0.17533
202 - 0 β 0.19001
203 - 0 β 0.20837
204 - 0 β 0.2087
205 - 0 β 0.25331
206 - 0 β 0.25743
207 - 0 β 0.28972
208 - 0 β 0.31105
209 - 0 β 0.33818
210 - 0 β 0.36145
211 - 0 β 0.38257
212 - 0 β 0.46423
213 - 0 β 0.51719
214 - 0 β 0.53181
215 - 0 β 0.54138
216 - 0 β 0.55244
217 - 0 β 0.5581
218 - 0 β 0.5692
219 - 0 β 0.58598
220 - 0 β 0.59544
221 - 0 β 0.5984
222 - 0 β 0.60354
223 - 0 β 0.60865
224 - 0 β 0.62152
225 - 0 β 0.62766
226 - 0 β 0.63976
227 - 0 β 0.65857
228 - 0 β 0.66734
229 - 0 β 0.68157
230 - 0 β 0.71471
231 - 0 β 0.77638
232 - 0 β 0.79071
233 - 0 β 0.79082
234 - 0 β 0.83528
235 - 0 β 0.83955
236 - 0 β 0.84311
237 - 0 β 0.85285
238 - 0 β 0.87141
239 - 0 β 0.88013
240 - 0 β 0.90826
241 - 0 β 0.91235
242 - 0 β 0.91503
243 - 0 β 0.93038
244 - 0 β 0.94841
245 - 0 β 0.94957
246 - 0 β 0.97295
247 - 0 β 0.98857
248 - 0 β 1.02301
249 - 0 β 1.03775
250 - 0 β 1.09338
251 - 0 β 1.11754
252 - 0 β 1.17158
253 - 0 β 1.18096
254 - 0 β 1.26397
255 - 0 β 1.2652
256 - 0 β 1.29005
257 - 0 β 1.35233
258 - 0 β 1.37834
259 - 0 β 1.43324
260 - 0 β 1.45453
261 - 0 β 1.45481
262 - 0 β 1.46937
263 - 0 β 1.49895
264 - 0 β 1.50584
265 - 0 β 1.52146
266 - 0 β 1.57799
267 - 0 β 1.73421
268 - 0 β 1.77823
269 - 0 β 1.80615
270 - 0 β 1.84885
271 - 0 β 1.89077
272 - 0 β 1.90688
273 - 0 β 1.91635
274 - 0 β 1.93359
275 - 0 β 1.93748
276 - 0 β 1.97814
277 - 0 β 2.00436
278 - 0 β 2.02448
279 - 0 β 2.05346
280 - 0 β 2.08204
281 - 0 β 2.09147
282 - 0 β 2.14788
283 - 0 β 2.15868
284 - 0 β 2.16982
285 - 0 β 2.21714
286 - 0 β 2.27944
287 - 0 β 2.28599
288 - 0 β 2.30412
289 - 0 β 2.32542
290 - 0 β 2.34575
291 - 0 β 2.35528
292 - 0 β 2.49557
293 - 0 β 2.51088
294 - 0 β 2.57316
295 - 0 β 2.59202
296 - 0 β 2.63166
297 - 0 β 2.64407
298 - 0 β 2.65511
299 - 0 β 2.74371
300 - 0 β 2.75941
301 - 0 β 2.7733
302 - 0 β 2.86964
303 - 0 β 2.95497
304 - 0 β 3.14783
305 - 0 β 3.41143
306 - 0 β 4.08519
307 - 0 β 4.1107
308 - 0 β 4.1268
309 - 0 β 4.17077
310 - 0 β 4.21891
311 - 0 β 4.33392
312 - 0 β 4.36854
313 - 0 β 4.4926
314 - 0 β 4.71933
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.23824  
2 C -0.41028  
3 C 0.00918  
4 C -0.20128  
5 C -0.07212  
6 C -0.22908  
7 C -0.06896  
8 C -0.21403  
9 H 0.11864  
10 H 0.11615  
11 H 0.12028  
12 H 0.11640  
13 H 0.11805  
14 H 0.11490  
15 C -0.33590  
16 H 0.11718  
17 H 0.11378  
18 H 0.11378  
19 H 0.10578  
20 H 0.10578  

Natural Population Analysis

Atom Symbol Charge
1 C -0.27207  
2 C 0.28816  
3 C -0.12600  
4 C -0.00036  
5 C -0.16821  
6 C -0.00404  
7 C -0.16604  
8 C -0.00294  
9 H 0.11208  
10 H 0.11907  
11 H 0.11310  
12 H 0.11930  
13 H 0.11165  
14 H 0.09400  
15 C -0.33342  
16 H 0.11635  
17 H 0.11380  
18 H 0.11380  
19 H 0.13588  
20 H 0.13588  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 0.999664530 - -10.053400536
2 C1 Val(2S) 0.517859941 - -0.236579355
3 C1 Ryd(3S) 0.000451348 - 1.369447996
4 C1 Ryd(4S) 0.000008651 - 4.299619974
5 C1 Val(2p) 0.535104738 - -0.071889404
6 C1 Ryd(3p) 0.001208471 - 0.753274261
7 C1 Val(2p) 0.563920422 - -0.075112541
8 C1 Ryd(3p) 0.000636867 - 0.588946721
9 C1 Val(2p) 0.616523817 - -0.081928458
10 C1 Ryd(3p) 0.000814754 - 0.757150857
11 C1 Ryd(3d) 0.000337575 - 2.146193035
12 C1 Ryd(3d) 0.000312585 - 1.912788053
13 C1 Ryd(3d) 0.000844837 - 2.133576167
14 C1 Ryd(3d) 0.000280600 - 2.240125193
15 C1 Ryd(3d) 0.000267358 - 2.148054631
16 C2 Cor(1S) 0.999595444 - -10.053228242
17 C2 Val(2S) 0.500569411 - -0.207874446
18 C2 Ryd(3S) 0.000444948 - 1.053300301
19 C2 Ryd(4S) 0.000021380 - 4.152935434
20 C2 Val(2p) 0.537831632 - -0.027039011
21 C2 Ryd(3p) 0.001267486 - 0.806129661
22 C2 Val(2p) 0.557300894 - -0.042510487
23 C2 Ryd(3p) 0.001745319 - 1.034314605
24 C2 Val(2p) 0.807669504 - -0.162073316
25 C2 Ryd(3p) 0.002623138 - 0.618745501
26 C2 Ryd(3d) 0.000447686 - 2.379554479
27 C2 Ryd(3d) 0.000193358 - 1.883379129
28 C2 Ryd(3d) 0.000133826 - 1.832059702
29 C2 Ryd(3d) 0.000361751 - 2.355766990
30 C2 Ryd(3d) 0.000078265 - 2.197200123
31 C3 Cor(1S) 0.999519256 - -10.036336309
32 C3 Val(2S) 0.437321163 - -0.120150261
33 C3 Ryd(3S) 0.000211972 - 1.105092998
34 C3 Ryd(4S) 0.000031039 - 4.154028934
35 C3 Val(2p) 0.547851138 - -0.042497696
36 C3 Ryd(3p) 0.002644987 - 1.188391083
37 C3 Val(2p) 0.543939683 - -0.038329037
38 C3 Ryd(3p) 0.002802501 - 1.120675703
39 C3 Val(2p) 0.454478514 - -0.077284074
40 C3 Ryd(3p) 0.000122418 - 0.708293101
41 C3 Ryd(3d) 0.000355608 - 2.508527036
42 C3 Ryd(3d) 0.000775736 - 1.940434750
43 C3 Ryd(3d) 0.000267451 - 1.925048809
44 C3 Ryd(3d) 0.000317080 - 2.486220691
45 C3 Ryd(3d) 0.000177858 - 2.356505628
46 C4 Cor(1S) 0.999536969 - -10.037796777
47 C4 Val(2S) 0.481297391 - -0.163452410
48 C4 Ryd(3S) 0.000284138 - 1.203065976
49 C4 Ryd(4S) 0.000025605 - 4.046017001
50 C4 Val(2p) 0.560151765 - -0.037701880
51 C4 Ryd(3p) 0.002053201 - 0.924637197
52 C4 Val(2p) 0.565210295 - -0.035695395
53 C4 Ryd(3p) 0.002237391 - 0.973352372
54 C4 Val(2p) 0.588599944 - -0.114055803
55 C4 Ryd(3p) 0.000566629 - 0.626409139
56 C4 Ryd(3d) 0.000454473 - 2.394281864
57 C4 Ryd(3d) 0.000244586 - 1.893325180
58 C4 Ryd(3d) 0.000131541 - 1.855909549
59 C4 Ryd(3d) 0.000312532 - 2.421964391
60 C4 Ryd(3d) 0.000169384 - 2.301263239
61 C5 Cor(1S) 0.999548495 - -10.036328248
62 C5 Val(2S) 0.477484390 - -0.157235342
63 C5 Ryd(3S) 0.000301331 - 1.284936887
64 C5 Ryd(4S) 0.000016733 - 3.945269134
65 C5 Val(2p) 0.539768875 - -0.028245314
66 C5 Ryd(3p) 0.002336826 - 0.752844282
67 C5 Val(2p) 0.587808061 - -0.043069435
68 C5 Ryd(3p) 0.002598191 - 1.083581030
69 C5 Val(2p) 0.460470627 - -0.086155361
70 C5 Ryd(3p) 0.000212122 - 0.630947591
71 C5 Ryd(3d) 0.000360664 - 2.390997464
72 C5 Ryd(3d) 0.000427657 - 1.941799145
73 C5 Ryd(3d) 0.000180968 - 1.824777993
74 C5 Ryd(3d) 0.000378027 - 2.395766230
75 C5 Ryd(3d) 0.000230425 - 2.294989761
76 C6 Cor(1S) 0.999554397 - -10.040410214
77 C6 Val(2S) 0.487238300 - -0.173707062
78 C6 Ryd(3S) 0.000248832 - 1.251432788
79 C6 Ryd(4S) 0.000016033 - 3.964349233
80 C6 Val(2p) 0.597368433 - -0.047471939
81 C6 Ryd(3p) 0.002495110 - 1.121128049
82 C6 Val(2p) 0.533070609 - -0.029498467
83 C6 Ryd(3p) 0.002162834 - 0.706161583
84 C6 Val(2p) 0.604657664 - -0.116174137
85 C6 Ryd(3p) 0.000969598 - 0.623048553
86 C6 Ryd(3d) 0.000325591 - 2.394280502
87 C6 Ryd(3d) 0.000146113 - 1.800145023
88 C6 Ryd(3d) 0.000222735 - 1.937625655
89 C6 Ryd(3d) 0.000436278 - 2.371739644
90 C6 Ryd(3d) 0.000164418 - 2.271853452
91 C7 Cor(1S) 0.999552043 - -10.037083598
92 C7 Val(2S) 0.477454304 - -0.157540463
93 C7 Ryd(3S) 0.000317199 - 1.279651644
94 C7 Ryd(4S) 0.000016686 - 3.953117882
95 C7 Val(2p) 0.556736346 - -0.032651763
96 C7 Ryd(3p) 0.002419758 - 0.864114273
97 C7 Val(2p) 0.570409564 - -0.038527374
98 C7 Ryd(3p) 0.002563087 - 0.973464505
99 C7 Val(2p) 0.457728363 - -0.086217895
100 C7 Ryd(3p) 0.000186083 - 0.631124051
101 C7 Ryd(3d) 0.000435554 - 2.385054853
102 C7 Ryd(3d) 0.000350286 - 1.903644760
103 C7 Ryd(3d) 0.000253859 - 1.862462448
104 C7 Ryd(3d) 0.000305097 - 2.401855803
105 C7 Ryd(3d) 0.000230279 - 2.292688639
106 C8 Cor(1S) 0.999536869 - -10.037204145
107 C8 Val(2S) 0.480527054 - -0.162197254
108 C8 Ryd(3S) 0.000278977 - 1.186936700
109 C8 Ryd(4S) 0.000025476 - 4.066709216
110 C8 Val(2p) 0.541705474 - -0.031606221
111 C8 Ryd(3p) 0.001726294 - 0.855044915
112 C8 Val(2p) 0.586724857 - -0.041836853
113 C8 Ryd(3p) 0.002292392 - 1.090921509
114 C8 Val(2p) 0.599074564 - -0.115246773
115 C8 Ryd(3p) 0.000848144 - 0.632829864
116 C8 Ryd(3d) 0.000387865 - 2.398237058
117 C8 Ryd(3d) 0.000223665 - 1.929234300
118 C8 Ryd(3d) 0.000125634 - 1.820979049
119 C8 Ryd(3d) 0.000380767 - 2.440127705
120 C8 Ryd(3d) 0.000168751 - 2.305156966
121 H9 Val(1S) 0.380892448 - 0.098125734
122 H9 Ryd(2S) 0.000470106 - 0.634326084
123 H10 Val(1S) 0.383399617 - 0.098616785
124 H10 Ryd(2S) 0.000446019 - 0.570611665
125 H11 Val(1S) 0.379319361 - 0.100270554
126 H11 Ryd(2S) 0.000396657 - 0.569923517
127 H12 Val(1S) 0.383156989 - 0.099036161
128 H12 Ryd(2S) 0.000445440 - 0.570626368
129 H13 Val(1S) 0.381419661 - 0.095570414
130 H13 Ryd(2S) 0.000534949 - 0.584050297
131 H14 Val(1S) 0.384476561 - 0.087075900
132 H14 Ryd(2S) 0.000626929 - 0.624987805
133 C15 Cor(1S) 0.999736772 - -10.048805235
134 C15 Val(2S) 0.551044295 - -0.253010733
135 C15 Ryd(3S) 0.000154549 - 1.261767149
136 C15 Ryd(4S) 0.000006939 - 4.234912840
137 C15 Val(2p) 0.538075594 - -0.065610832
138 C15 Ryd(3p) 0.000498498 - 0.560384225
139 C15 Val(2p) 0.622084876 - -0.079119331
140 C15 Ryd(3p) 0.001060517 - 0.699941505
141 C15 Val(2p) 0.621090698 - -0.077591382
142 C15 Ryd(3p) 0.000501337 - 0.631727365
143 C15 Ryd(3d) 0.000350717 - 2.000419349
144 C15 Ryd(3d) 0.000262376 - 1.923530519
145 C15 Ryd(3d) 0.000408289 - 2.075988899
146 C15 Ryd(3d) 0.000294976 - 2.169610347
147 C15 Ryd(3d) 0.000327991 - 2.106029238
148 H16 Val(1S) 0.382463339 - 0.091675072
149 H16 Ryd(2S) 0.000357453 - 0.643181144
150 H17 Val(1S) 0.385592966 - 0.087791985
151 H17 Ryd(2S) 0.000631682 - 0.655744635
152 H18 Val(1S) 0.385592966 - 0.087791985
153 H18 Ryd(2S) 0.000631682 - 0.655744635
154 H19 Val(1S) 0.392880165 - 0.079561868
155 H19 Ryd(2S) 0.001344005 - 0.674907645
156 H20 Val(1S) 0.392880165 - 0.079561868
157 H20 Ryd(2S) 0.001344005 - 0.674907645

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(27.28%)p2.66(72.67%)d0.00(0.04%) 0.502109163 α -0.092690483
2 BD(1)C2(C1) 2s(34.02%)p1.94(65.95%)d0.00(0.03%) 0.497402745 α -0.089979382
3 BD(1)C1(C15) 1s(27.36%)p2.65(72.60%)d0.00(0.04%) 0.507021085 α -0.101639861
4 BD(1)C15(C1) 15s(28.11%)p2.56(71.85%)d0.00(0.04%) 0.490979857 α -0.090710079
5 BD(1)C1(H19) 1s(22.70%)p3.40(77.23%)d0.00(0.07%) 0.612988859 α -0.126713999
6 BD(1)H19(C1) 19s(100.00%) 0.392875228 α 0.080156384
7 BD(1)C1(H20) 1s(22.70%)p3.40(77.23%)d0.00(0.07%) 0.612988859 α -0.126713999
8 BD(1)H20(C1) 20s(100.00%) 0.392875228 α 0.080156384
9 BD(1)C2(C3) 2s(36.78%)p1.72(63.19%)d0.00(0.04%) 0.486302509 α -0.040906768
10 BD(1)C3(C2) 3s(34.25%)p1.92(65.72%)d0.00(0.03%) 0.513474367 α -0.070513956
11 BD(1)C2(H14) 2s(29.21%)p2.42(70.74%)d0.00(0.05%) 0.613011479 α -0.132903957
12 BD(1)H14(C2) 14s(100.00%) 0.384477442 α 0.090062751
13 BD(1)C3(C4) 3s(32.86%)p2.04(67.11%)d0.00(0.04%) 0.508438651 α -0.061765969
14 BD(1)C4(C3) 4s(34.52%)p1.90(65.44%)d0.00(0.04%) 0.490264003 α -0.044028084
15 BD(1)C3(C8) 3s(32.84%)p2.04(67.12%)d0.00(0.04%) 0.507888364 α -0.061982354
16 BD(1)C8(C3) 8s(34.36%)p1.91(65.60%)d0.00(0.04%) 0.491921679 α -0.043872063
17 BD(2)C3(C8) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.454246789 α -0.075835721
18 BD(2)C8(C3) 8s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.599353596 α -0.115845533
19 BD(1)C4(C5) 4s(36.22%)p1.76(63.74%)d0.00(0.04%) 0.502209737 α -0.045460081
20 BD(1)C5(C4) 5s(35.55%)p1.81(64.41%)d0.00(0.04%) 0.495289568 α -0.036468734
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.588865762 α -0.114418834
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.460565594 α -0.086024473
23 BD(1)C4(H13) 4s(29.22%)p2.42(70.73%)d0.00(0.05%) 0.615850035 α -0.131783809
24 BD(1)H13(C4) 13s(100.00%) 0.381418642 α 0.097065590
25 BD(1)C5(C6) 5s(34.90%)p1.86(65.06%)d0.00(0.04%) 0.497579180 α -0.046009514
26 BD(1)C6(C5) 6s(35.04%)p1.85(64.93%)d0.00(0.04%) 0.500723291 α -0.049679642
27 BD(1)C5(H12) 5s(29.52%)p2.39(70.43%)d0.00(0.06%) 0.614299321 α -0.127112272
28 BD(1)H12(C5) 12s(100.00%) 0.383156352 α 0.099525387
29 BD(1)C6(C7) 6s(35.10%)p1.85(64.87%)d0.00(0.04%) 0.500761795 α -0.049407423
30 BD(1)C7(C6) 7s(34.99%)p1.86(64.97%)d0.00(0.04%) 0.497624512 α -0.045990231
31 BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.605100531 α -0.117610086
32 BD(2)C7(C6) 7s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.457755255 α -0.085580202
33 BD(1)C6(H11) 6s(29.84%)p2.35(70.11%)d0.00(0.05%) 0.618230778 α -0.133894131
34 BD(1)H11(C6) 11s(100.00%) 0.379319116 α 0.101596509
35 BD(1)C7(C8) 7s(35.52%)p1.81(64.44%)d0.00(0.04%) 0.494965438 α -0.036589940
36 BD(1)C8(C7) 8s(36.12%)p1.77(63.85%)d0.00(0.04%) 0.502529306 α -0.045083027
37 BD(1)C7(H10) 7s(29.45%)p2.39(70.50%)d0.00(0.06%) 0.614113296 α -0.127099657
38 BD(1)H10(C7) 10s(100.00%) 0.383398995 α 0.099095951
39 BD(1)C8(H9) 8s(29.48%)p2.39(70.47%)d0.00(0.05%) 0.616129656 α -0.131177904
40 BD(1)H9(C8) 9s(100.00%) 0.380891969 α 0.099439705
41 BD(1)C15(H16) 15s(24.17%)p3.14(75.77%)d0.00(0.06%) 0.615064483 α -0.122376992
42 BD(1)H16(C15) 16s(100.00%) 0.382463348 α 0.091848401
43 BD(1)C15(H17) 15s(23.86%)p3.19(76.08%)d0.00(0.06%) 0.614059950 α -0.123057806
44 BD(1)H17(C15) 17s(100.00%) 0.385592041 α 0.088582377
45 BD(1)C15(H18) 15s(23.86%)p3.19(76.08%)d0.00(0.06%) 0.614059950 α -0.123057806
46 BD(1)H18(C15) 18s(100.00%) 0.385592041 α 0.088582377
47 CR(1)C1 s(100.00%)p0.00(0.00%) 0.999664342 α -10.053282795
48 CR(1)C2 s(100.00%)p0.00(0.00%) 0.999596537 α -10.053466709
49 CR(1)C3 s(100.00%)p0.00(0.00%) 0.999519360 α -10.036688921
50 CR(1)C4 s(100.00%)p0.00(0.00%) 0.999538705 α -10.038138143
51 CR(1)C5 s(100.00%)p0.00(0.00%) 0.999550234 α -10.036691458
52 CR(1)C6 s(100.00%)p0.00(0.00%) 0.999555745 α -10.040780771
53 CR(1)C7 s(100.00%)p0.00(0.00%) 0.999553770 α -10.037440619
54 CR(1)C8 s(100.00%)p0.00(0.00%) 0.999538466 α -10.037560394
55 CR(1)C15 s(100.00%)p0.00(0.00%) 0.999736727 α -10.048561759
56 LP(1)C2 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.808475956 α -0.163734922
57 RY*(1)C1 s(2.82%)p32.48(91.76%)d1.92(5.42%) 0.001280524 α 0.869665843
58 RY*(2)C1 s(0.00%)p1.00(68.79%)d0.45(31.21%) 0.001026458 α 1.317499321
59 RY*(3)C1 s(0.11%)p99.99(83.03%)d99.99(16.86%) 0.000573679 α 0.854914419
60 RY*(4)C1 s(0.00%)p1.00(10.95%)d8.13(89.05%) 0.000362274 α 1.732239414
61 RY*(5)C1 s(64.37%)p0.15(9.86%)d0.40(25.77%) 0.000152183 α 1.470314601
62 RY*(6)C1 s(34.79%)p0.28(9.62%)d1.60(55.59%) 0.000030982 α 1.970604665
63 RY*(7)C1 s(9.01%)p0.35(3.11%)d9.75(87.87%) 0.000021919 α 2.354870787
64 RY*(8)C1 s(86.61%)p0.03(2.26%)d0.13(11.13%) 0.000003384 α 3.909529643
65 RY*(9)C1 s(0.00%)p1.00(20.36%)d3.91(79.64%) 0.000010863 α 1.749273205
66 RY*(10)C1 s(2.24%)p0.24(0.53%)d43.35(97.23%) 0.000001921 α 2.102395833
67 RY*(1)C2 s(3.42%)p25.87(88.55%)d2.35(8.03%) 0.001988869 α 1.183036610
68 RY*(2)C2 s(0.00%)p1.00(96.01%)d0.04(3.99%) 0.001963168 α 0.647135256
69 RY*(3)C2 s(2.00%)p45.80(91.75%)d3.12(6.24%) 0.001097018 α 0.914406223
70 RY*(4)C2 s(92.61%)p0.07(6.54%)d0.01(0.84%) 0.000195067 α 1.026547473
71 RY*(5)C2 s(0.00%)p1.00(0.55%)d99.99(99.45%) 0.000171463 α 1.924966936
72 RY*(6)C2 s(16.49%)p0.29(4.72%)d4.78(78.79%) 0.000041583 α 2.458727180
73 RY*(7)C2 s(83.93%)p0.01(1.15%)d0.18(14.92%) 0.000009407 α 3.892862071
74 RY*(8)C2 s(0.00%)p1.00(3.45%)d27.99(96.55%) 0.000009239 α 1.763743747
75 RY*(9)C2 s(0.83%)p8.71(7.21%)d99.99(91.96%) 0.000010066 α 2.249123817
76 RY*(10)C2 s(0.69%)p0.30(0.21%)d99.99(99.10%) 0.000008935 α 2.241102850
77 RY*(1)C3 s(0.13%)p99.99(95.39%)d35.18(4.48%) 0.002856754 α 1.220595081
78 RY*(2)C3 s(0.97%)p97.72(94.32%)d4.89(4.72%) 0.002680354 α 1.280968127
79 RY*(3)C3 s(0.00%)p1.00(2.66%)d36.63(97.34%) 0.000988037 α 1.907263870
80 RY*(4)C3 s(0.00%)p1.00(0.08%)d99.99(99.92%) 0.000323096 α 1.923837510
81 RY*(5)C3 s(95.17%)p0.02(1.70%)d0.03(3.14%) 0.000179563 α 1.213564696
82 RY*(6)C3 s(0.00%)p1.00(97.32%)d0.03(2.68%) 0.000086197 α 0.741226927
83 RY*(7)C3 s(15.61%)p0.21(3.23%)d5.20(81.16%) 0.000066048 α 2.508538423
84 RY*(8)C3 s(23.18%)p0.13(3.08%)d3.18(73.74%) 0.000044447 α 2.768346198
85 RY*(9)C3 s(63.13%)p0.03(2.17%)d0.55(34.70%) 0.000017169 α 3.531846297
86 RY*(10)C3 s(1.87%)p0.09(0.16%)d52.42(97.97%) 0.000007205 α 2.389221147
87 RY*(1)C4 s(0.02%)p99.99(92.68%)d99.99(7.30%) 0.002414014 α 1.290759498
88 RY*(2)C4 s(0.15%)p99.99(96.93%)d18.96(2.91%) 0.001242988 α 0.792139389
89 RY*(3)C4 s(0.00%)p1.00(96.39%)d0.04(3.61%) 0.000431986 α 0.658086977
90 RY*(4)C4 s(0.00%)p1.00(1.07%)d92.08(98.93%) 0.000231900 α 1.932250589
91 RY*(5)C4 s(96.57%)p0.00(0.34%)d0.03(3.09%) 0.000136411 α 1.095523539
92 RY*(6)C4 s(8.89%)p0.22(1.94%)d10.02(89.17%) 0.000043113 α 2.467169301
93 RY*(7)C4 s(91.27%)p0.01(0.50%)d0.09(8.23%) 0.000014683 α 4.046108707
94 RY*(8)C4 s(0.00%)p1.00(2.57%)d37.90(97.43%) 0.000013052 α 1.785669333
95 RY*(9)C4 s(2.01%)p3.55(7.14%)d45.14(90.84%) 0.000009489 α 2.240648501
96 RY*(10)C4 s(1.12%)p0.49(0.55%)d87.67(98.33%) 0.000009963 α 2.316996760
97 RY*(1)C5 s(0.21%)p99.99(92.61%)d34.08(7.17%) 0.002430471 α 1.275986246
98 RY*(2)C5 s(0.40%)p99.99(98.30%)d3.28(1.31%) 0.001475758 α 0.715998932
99 RY*(3)C5 s(0.00%)p1.00(4.27%)d22.44(95.73%) 0.000566678 α 1.902452022
100 RY*(4)C5 s(0.00%)p1.00(86.36%)d0.16(13.64%) 0.000155882 α 0.772433705
101 RY*(5)C5 s(96.90%)p0.00(0.41%)d0.03(2.69%) 0.000126801 α 1.164662265
102 RY*(6)C5 s(0.33%)p4.16(1.36%)d99.99(98.32%) 0.000050331 α 2.378456669
103 RY*(7)C5 s(99.65%)p0.00(0.02%)d0.00(0.33%) 0.000014406 α 4.080111570
104 RY*(8)C5 s(0.00%)p1.00(9.44%)d9.59(90.56%) 0.000003220 α 1.722508113
105 RY*(9)C5 s(2.46%)p2.98(7.33%)d36.69(90.21%) 0.000007349 α 2.210269014
106 RY*(10)C5 s(0.09%)p0.79(0.07%)d99.99(99.83%) 0.000008595 α 2.304303731
107 RY*(1)C6 s(0.43%)p99.99(91.85%)d17.81(7.72%) 0.002337069 α 1.282427870
108 RY*(2)C6 s(0.00%)p1.00(98.43%)d0.02(1.57%) 0.001287659 α 0.714029206
109 RY*(3)C6 s(0.00%)p1.00(92.87%)d0.08(7.13%) 0.000645600 α 0.685520399
110 RY*(4)C6 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000248976 α 1.939727901
111 RY*(5)C6 s(96.19%)p0.00(0.05%)d0.04(3.76%) 0.000099383 α 1.126246474
112 RY*(6)C6 s(0.01%)p1.00(1.61%)d61.05(98.38%) 0.000050145 α 2.364990322
113 RY*(7)C6 s(47.47%)p0.00(0.20%)d1.10(52.33%) 0.000026543 α 3.298910777
114 RY*(8)C6 s(0.00%)p1.00(7.08%)d13.11(92.92%) 0.000001004 α 1.737006881
115 RY*(9)C6 s(5.73%)p1.38(7.93%)d15.07(86.34%) 0.000006559 α 2.133660099
116 RY*(10)C6 s(50.20%)p0.00(0.01%)d0.99(49.79%) 0.000001868 α 3.143354789
117 RY*(1)C7 s(0.25%)p99.99(92.73%)d28.56(7.03%) 0.002473991 α 1.272815029
118 RY*(2)C7 s(0.44%)p99.99(98.24%)d3.02(1.32%) 0.001490852 α 0.720289896
119 RY*(3)C7 s(0.00%)p1.00(1.68%)d58.54(98.32%) 0.000607960 α 1.936502466
120 RY*(4)C7 s(0.00%)p1.00(87.03%)d0.15(12.97%) 0.000154113 α 0.758700215
121 RY*(5)C7 s(97.09%)p0.00(0.41%)d0.03(2.50%) 0.000136802 α 1.160786700
122 RY*(6)C7 s(0.29%)p4.81(1.40%)d99.99(98.31%) 0.000051176 α 2.372209894
123 RY*(7)C7 s(99.76%)p0.00(0.02%)d0.00(0.22%) 0.000014251 α 4.084904677
124 RY*(8)C7 s(0.00%)p1.00(11.35%)d7.81(88.65%) 0.000001264 α 1.701390885
125 RY*(9)C7 s(2.12%)p3.41(7.23%)d42.79(90.65%) 0.000007216 α 2.218408905
126 RY*(10)C7 s(0.09%)p0.79(0.07%)d99.99(99.83%) 0.000008616 α 2.301849747
127 RY*(1)C8 s(0.01%)p99.99(92.19%)d99.99(7.80%) 0.002198737 α 1.291758550
128 RY*(2)C8 s(0.16%)p99.99(97.21%)d15.99(2.62%) 0.001215906 α 0.840229997
129 RY*(3)C8 s(0.00%)p1.00(97.24%)d0.03(2.76%) 0.000679137 α 0.654304408
130 RY*(4)C8 s(0.00%)p1.00(0.90%)d99.99(99.10%) 0.000224572 α 1.935845698
131 RY*(5)C8 s(96.28%)p0.00(0.43%)d0.03(3.29%) 0.000136498 α 1.099876624
132 RY*(6)C8 s(10.62%)p0.16(1.70%)d8.26(87.68%) 0.000043898 α 2.500691916
133 RY*(7)C8 s(82.98%)p0.01(1.08%)d0.19(15.95%) 0.000013785 α 3.920755731
134 RY*(8)C8 s(0.00%)p1.00(1.88%)d52.06(98.12%) 0.000014701 α 1.793491867
135 RY*(9)C8 s(8.70%)p0.81(7.06%)d9.68(84.24%) 0.000017374 α 2.344989739
136 RY*(10)C8 s(1.29%)p0.33(0.42%)d76.09(98.29%) 0.000009471 α 2.329680430
137 RY*(1)H9 s(100.00%) 0.000470585 α 0.633012112
138 RY*(1)H10 s(100.00%) 0.000446641 α 0.570132499
139 RY*(1)H11 s(100.00%) 0.000396902 α 0.568597562
140 RY*(1)H12 s(100.00%) 0.000446077 α 0.570137143
141 RY*(1)H13 s(100.00%) 0.000535967 α 0.582555121
142 RY*(1)H14 s(100.00%) 0.000626048 α 0.622000954
143 RY*(1)C15 s(1.87%)p46.86(87.57%)d5.65(10.57%) 0.001141508 α 0.897955992
144 RY*(2)C15 s(0.00%)p1.00(77.95%)d0.28(22.05%) 0.000622032 α 0.976750459
145 RY*(3)C15 s(10.20%)p8.74(89.12%)d0.07(0.67%) 0.000143983 α 0.640116266
146 RY*(4)C15 s(81.67%)p0.11(8.69%)d0.12(9.64%) 0.000053149 α 1.526944232
147 RY*(5)C15 s(0.00%)p1.00(15.85%)d5.31(84.15%) 0.000028109 α 1.883430874
148 RY*(6)C15 s(8.52%)p1.40(11.92%)d9.34(79.56%) 0.000001907 α 1.767345081
149 RY*(7)C15 s(0.00%)p1.00(6.29%)d14.90(93.71%) 0.000000161 α 1.766478042
150 RY*(8)C15 s(97.73%)p0.02(2.15%)d0.00(0.13%) 0.000000166 α 3.942838183
151 RY*(9)C15 s(0.01%)p8.93(0.10%)d99.99(99.89%) 0.000005790 α 2.170167964
152 RY*(10)C15 s(0.01%)p45.71(0.59%)d99.99(99.40%) 0.000000650 α 2.075911271
153 RY*(1)H16 s(100.00%) 0.000357443 α 0.643007815
154 RY*(1)H17 s(100.00%) 0.000632608 α 0.654954243
155 RY*(1)H18 s(100.00%) 0.000632608 α 0.654954243
156 RY*(1)H19 s(100.00%) 0.001348941 α 0.674313129
157 RY*(1)H20 s(100.00%) 0.001348941 α 0.674313129
158 BD(1)C1(C2) 1s(27.28%)p2.66(72.67%)d0.00(0.04%) 0.521068671 β -0.098473689
159 BD(1)C2(C1) 2s(34.02%)p1.94(65.95%)d0.00(0.03%) 0.478054377 β -0.056650903
160 BD(1)C1(C15) 1s(27.36%)p2.65(72.60%)d0.00(0.04%) 0.508006566 β -0.102392170
161 BD(1)C15(C1) 15s(28.11%)p2.56(71.85%)d0.00(0.04%) 0.489978087 β -0.090348733
162 BD(1)C1(H19) 1s(22.70%)p3.40(77.23%)d0.00(0.07%) 0.620242043 β -0.128291083
163 BD(1)H19(C1) 19s(100.00%) 0.363567744 β 0.094682261
164 BD(1)C1(H20) 1s(22.70%)p3.40(77.23%)d0.00(0.07%) 0.620242043 β -0.128291083
165 BD(1)H20(C1) 20s(100.00%) 0.363567744 β 0.094682261
166 BD(1)C2(C3) 2s(36.78%)p1.72(63.19%)d0.00(0.04%) 0.467744032 β -0.005502652
167 BD(1)C3(C2) 3s(34.25%)p1.92(65.72%)d0.00(0.03%) 0.531324556 β -0.079132675
168 BD(1)C2(H14) 2s(29.21%)p2.42(70.74%)d0.00(0.05%) 0.592397481 β -0.100768884
169 BD(1)H14(C2) 14s(100.00%) 0.405327676 β 0.080671626
170 BD(1)C3(C4) 3s(32.86%)p2.04(67.11%)d0.00(0.04%) 0.515934402 β -0.068328752
171 BD(1)C4(C3) 4s(34.52%)p1.90(65.44%)d0.00(0.04%) 0.482638072 β -0.033766662
172 BD(1)C3(C8) 3s(32.84%)p2.04(67.12%)d0.00(0.04%) 0.557531174 β -0.099102388
173 BD(1)C8(C3) 8s(34.36%)p1.91(65.60%)d0.00(0.04%) 0.408181716 β -0.075017993
174 BD(2)C3(C8) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.515510095 β -0.068410936
175 BD(2)C8(C3) 8s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.484203479 β -0.033261725
176 BD(1)C4(C5) 4s(36.22%)p1.76(63.74%)d0.00(0.04%) 0.495706703 β -0.034749503
177 BD(1)C5(C4) 5s(35.55%)p1.81(64.41%)d0.00(0.04%) 0.501919729 β -0.041626423
178 BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.609834966 β -0.122744825
179 BD(2)C5(C4) 5s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.387782909 β 0.094203130
180 BD(1)C4(H13) 4s(29.22%)p2.42(70.73%)d0.00(0.05%) 0.504455436 β -0.051482384
181 BD(1)H13(C4) 13s(100.00%) 0.493792225 β -0.038610978
182 BD(1)C5(C6) 5s(34.90%)p1.86(65.06%)d0.00(0.04%) 0.540807945 β -0.103723808
183 BD(1)C6(C5) 6s(35.04%)p1.85(64.93%)d0.00(0.04%) 0.401257773 β -0.073086853
184 BD(1)C5(H12) 5s(29.52%)p2.39(70.43%)d0.00(0.06%) 0.617060557 β -0.131065165
185 BD(1)H12(C5) 12s(100.00%) 0.380260924 β 0.100813140
186 BD(1)C6(C7) 6s(35.10%)p1.85(64.87%)d0.00(0.04%) 0.493829508 β -0.038024092
187 BD(1)C7(C6) 7s(34.99%)p1.86(64.97%)d0.00(0.04%) 0.504501903 β -0.051188866
188 BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.611288974 β -0.123124093
189 BD(2)C7(C6) 7s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.386474328 β 0.098281170
190 BD(1)C6(H11) 6s(29.84%)p2.35(70.11%)d0.00(0.05%) 0.501702711 β -0.042104597
191 BD(1)H11(C6) 11s(100.00%) 0.495924287 β -0.034518450
192 BD(1)C7(C8) 7s(35.52%)p1.81(64.44%)d0.00(0.04%) 0.538916729 β -0.103909220
193 BD(1)C8(C7) 8s(36.12%)p1.77(63.85%)d0.00(0.04%) 0.409232160 β -0.075365865
194 BD(1)C7(H10) 7s(29.45%)p2.39(70.50%)d0.00(0.06%) 0.616886462 β -0.131070392
195 BD(1)H10(C7) 10s(100.00%) 0.380495255 β 0.100389375
196 BD(1)C8(H9) 8s(29.48%)p2.39(70.47%)d0.00(0.05%) 0.609895569 β -0.121748022
197 BD(1)H9(C8) 9s(100.00%) 0.387420210 β 0.096507478
198 BD(1)C15(H16) 15s(24.17%)p3.14(75.77%)d0.00(0.06%) 0.614696668 β -0.122218210
199 BD(1)H16(C15) 16s(100.00%) 0.383274728 β 0.091396860
200 BD(1)C15(H17) 15s(23.86%)p3.19(76.08%)d0.00(0.06%) 0.613521544 β -0.122917171
201 BD(1)H17(C15) 17s(100.00%) 0.385697319 β 0.088376383
202 BD(1)C15(H18) 15s(23.86%)p3.19(76.08%)d0.00(0.06%) 0.613521544 β -0.122917171
203 BD(1)H18(C15) 18s(100.00%) 0.385697319 β 0.088376383
204 CR(1)C1 s(100.00%)p0.00(0.00%) 0.999664994 β -10.053919241
205 CR(1)C2 s(100.00%)p0.00(0.00%) 0.999587842 β -10.044246768
206 CR(1)C3 s(100.00%)p0.00(0.00%) 0.999524879 β -10.038777491
207 CR(1)C4 s(100.00%)p0.00(0.00%) 0.999537252 β -10.035376360
208 CR(1)C5 s(100.00%)p0.00(0.00%) 0.999549959 β -10.038048773
209 CR(1)C6 s(100.00%)p0.00(0.00%) 0.999553458 β -10.037758419
210 CR(1)C7 s(100.00%)p0.00(0.00%) 0.999553362 β -10.038806162
211 CR(1)C8 s(100.00%)p0.00(0.00%) 0.999536464 β -10.034773959
212 CR(1)C15 s(100.00%)p0.00(0.00%) 0.999737117 β -10.048525768
213 LP(1)C2 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.169966109 β -0.025595447
214 RY*(1)C1 s(2.82%)p32.48(91.76%)d1.92(5.42%) 0.001222454 β 0.877865370
215 RY*(2)C1 s(0.00%)p1.00(68.79%)d0.45(31.21%) 0.000761266 β 1.102659974
216 RY*(3)C1 s(0.11%)p99.99(83.03%)d99.99(16.86%) 0.000589552 β 0.885601359
217 RY*(4)C1 s(0.00%)p1.00(10.95%)d8.13(89.05%) 0.000153384 β 1.446407699
218 RY*(5)C1 s(64.37%)p0.15(9.86%)d0.40(25.77%) 0.000058252 β 1.886455836
219 RY*(6)C1 s(34.79%)p0.28(9.62%)d1.60(55.59%) 0.000028858 β 1.984130074
220 RY*(7)C1 s(9.01%)p0.35(3.11%)d9.75(87.87%) 0.000024853 β 2.363046576
221 RY*(8)C1 s(86.61%)p0.03(2.26%)d0.13(11.13%) 0.000003743 β 3.860525801
222 RY*(9)C1 s(0.00%)p1.00(20.36%)d3.91(79.64%) 0.000000183 β 1.814002504
223 RY*(10)C1 s(2.24%)p0.24(0.53%)d43.35(97.23%) 0.000002405 β 2.112199134
224 RY*(1)C2 s(3.42%)p25.87(88.55%)d2.35(8.03%) 0.001996789 β 1.187214466
225 RY*(2)C2 s(0.00%)p1.00(96.01%)d0.04(3.99%) 0.001112560 β 0.913496767
226 RY*(3)C2 s(2.00%)p45.80(91.75%)d3.12(6.24%) 0.000702611 β 0.923997901
227 RY*(4)C2 s(92.61%)p0.07(6.54%)d0.01(0.84%) 0.000190105 β 1.076411650
228 RY*(5)C2 s(0.00%)p1.00(0.55%)d99.99(99.45%) 0.000038123 β 2.425840827
229 RY*(6)C2 s(16.49%)p0.29(4.72%)d4.78(78.79%) 0.000010763 β 2.260291966
230 RY*(7)C2 s(83.93%)p0.01(1.15%)d0.18(14.92%) 0.000013199 β 1.794563925
231 RY*(8)C2 s(0.00%)p1.00(3.45%)d27.99(96.55%) 0.000011888 β 1.750321720
232 RY*(9)C2 s(0.83%)p8.71(7.21%)d99.99(91.96%) 0.000008370 β 4.002923347
233 RY*(10)C2 s(0.69%)p0.30(0.21%)d99.99(99.10%) 0.000007283 β 2.244088488
234 RY*(1)C3 s(0.13%)p99.99(95.39%)d35.18(4.48%) 0.002767592 β 1.249363969
235 RY*(2)C3 s(0.97%)p97.72(94.32%)d4.89(4.72%) 0.002653900 β 1.267076027
236 RY*(3)C3 s(0.00%)p1.00(2.66%)d36.63(97.34%) 0.000260558 β 1.899200879
237 RY*(4)C3 s(0.00%)p1.00(0.08%)d99.99(99.92%) 0.000182625 β 1.244673875
238 RY*(5)C3 s(95.17%)p0.02(1.70%)d0.03(3.14%) 0.000157962 β 1.206110516
239 RY*(6)C3 s(0.00%)p1.00(97.32%)d0.03(2.68%) 0.000067416 β 2.530766329
240 RY*(7)C3 s(15.61%)p0.21(3.23%)d5.20(81.16%) 0.000046546 β 2.769885192
241 RY*(8)C3 s(23.18%)p0.13(3.08%)d3.18(73.74%) 0.000018219 β 3.415621342
242 RY*(9)C3 s(63.13%)p0.03(2.17%)d0.55(34.70%) 0.000006048 β 1.451631357
243 RY*(10)C3 s(1.87%)p0.09(0.16%)d52.42(97.97%) 0.000010390 β 2.414503411
244 RY*(1)C4 s(0.02%)p99.99(92.68%)d99.99(7.30%) 0.002417398 β 1.295253499
245 RY*(2)C4 s(0.15%)p99.99(96.93%)d18.96(2.91%) 0.001243158 β 0.787379287
246 RY*(3)C4 s(0.00%)p1.00(96.39%)d0.04(3.61%) 0.000433432 β 1.839495658
247 RY*(4)C4 s(0.00%)p1.00(1.07%)d92.08(98.93%) 0.000151575 β 0.867554212
248 RY*(5)C4 s(96.57%)p0.00(0.34%)d0.03(3.09%) 0.000137077 β 1.123525768
249 RY*(6)C4 s(8.89%)p0.22(1.94%)d10.02(89.17%) 0.000042562 β 2.392939860
250 RY*(7)C4 s(91.27%)p0.01(0.50%)d0.09(8.23%) 0.000014132 β 4.123376171
251 RY*(8)C4 s(0.00%)p1.00(2.57%)d37.90(97.43%) 0.000000516 β 1.707078686
252 RY*(9)C4 s(2.01%)p3.55(7.14%)d45.14(90.84%) 0.000009574 β 2.235903423
253 RY*(10)C4 s(1.12%)p0.49(0.55%)d87.67(98.33%) 0.000008594 β 2.332842421
254 RY*(1)C5 s(0.21%)p99.99(92.61%)d34.08(7.17%) 0.002399405 β 1.279472145
255 RY*(2)C5 s(0.40%)p99.99(98.30%)d3.28(1.31%) 0.001437239 β 0.718152388
256 RY*(3)C5 s(0.00%)p1.00(4.27%)d22.44(95.73%) 0.000200424 β 0.999837341
257 RY*(4)C5 s(0.00%)p1.00(86.36%)d0.16(13.64%) 0.000171776 β 1.677015030
258 RY*(5)C5 s(96.90%)p0.00(0.41%)d0.03(2.69%) 0.000125441 β 1.174731467
259 RY*(6)C5 s(0.33%)p4.16(1.36%)d99.99(98.32%) 0.000050624 β 2.375144916
260 RY*(7)C5 s(99.65%)p0.00(0.02%)d0.00(0.33%) 0.000014582 β 4.071418621
261 RY*(8)C5 s(0.00%)p1.00(9.44%)d9.59(90.56%) 0.000012117 β 2.288831369
262 RY*(9)C5 s(2.46%)p2.98(7.33%)d36.69(90.21%) 0.000007718 β 2.204460606
263 RY*(10)C5 s(0.09%)p0.79(0.07%)d99.99(99.83%) 0.000000017 β 1.706211054
264 RY*(1)C6 s(0.43%)p99.99(91.85%)d17.81(7.72%) 0.002338145 β 1.283179083
265 RY*(2)C6 s(0.00%)p1.00(98.43%)d0.02(1.57%) 0.001323789 β 0.713525283
266 RY*(3)C6 s(0.00%)p1.00(92.87%)d0.08(7.13%) 0.000347133 β 1.955275880
267 RY*(4)C6 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000118453 β 0.746629963
268 RY*(5)C6 s(96.19%)p0.00(0.05%)d0.04(3.76%) 0.000106251 β 1.138234485
269 RY*(6)C6 s(0.01%)p1.00(1.61%)d61.05(98.38%) 0.000050088 β 2.370001228
270 RY*(7)C6 s(47.47%)p0.00(0.20%)d1.10(52.33%) 0.000012247 β 4.109022614
271 RY*(8)C6 s(0.00%)p1.00(7.08%)d13.11(92.92%) 0.000000002 β 1.703311704
272 RY*(9)C6 s(5.73%)p1.38(7.93%)d15.07(86.34%) 0.000008003 β 2.188161399
273 RY*(10)C6 s(50.20%)p0.00(0.01%)d0.99(49.79%) 0.000009875 β 2.307884322
274 RY*(1)C7 s(0.25%)p99.99(92.73%)d28.56(7.03%) 0.002442553 β 1.276267324
275 RY*(2)C7 s(0.44%)p99.99(98.24%)d3.02(1.32%) 0.001452855 β 0.722286592
276 RY*(3)C7 s(0.00%)p1.00(1.68%)d58.54(98.32%) 0.000190636 β 1.083310370
277 RY*(4)C7 s(0.00%)p1.00(87.03%)d0.15(12.97%) 0.000175765 β 1.600852760
278 RY*(5)C7 s(97.09%)p0.00(0.41%)d0.03(2.50%) 0.000136056 β 1.169052612
279 RY*(6)C7 s(0.29%)p4.81(1.40%)d99.99(98.31%) 0.000051459 β 2.368375285
280 RY*(7)C7 s(99.76%)p0.00(0.02%)d0.00(0.22%) 0.000025247 β 3.356444122
281 RY*(8)C7 s(0.00%)p1.00(11.35%)d7.81(88.65%) 0.000000099 β 1.698526435
282 RY*(9)C7 s(2.12%)p3.41(7.23%)d42.79(90.65%) 0.000005874 β 2.179867422
283 RY*(10)C7 s(0.09%)p0.79(0.07%)d99.99(99.83%) 0.000003063 β 3.041218341
284 RY*(1)C8 s(0.01%)p99.99(92.19%)d99.99(7.80%) 0.002207800 β 1.291164692
285 RY*(2)C8 s(0.16%)p99.99(97.21%)d15.99(2.62%) 0.001220597 β 0.840688171
286 RY*(3)C8 s(0.00%)p1.00(97.24%)d0.03(2.76%) 0.000348713 β 1.817164710
287 RY*(4)C8 s(0.00%)p1.00(0.90%)d99.99(99.10%) 0.000147926 β 0.891316992
288 RY*(5)C8 s(96.28%)p0.00(0.43%)d0.03(3.29%) 0.000138879 β 1.129447198
289 RY*(6)C8 s(10.62%)p0.16(1.70%)d8.26(87.68%) 0.000043281 β 2.419045150
290 RY*(7)C8 s(82.98%)p0.01(1.08%)d0.19(15.95%) 0.000013504 β 4.034965588
291 RY*(8)C8 s(0.00%)p1.00(1.88%)d52.06(98.12%) 0.000019041 β 2.266021543
292 RY*(9)C8 s(8.70%)p0.81(7.06%)d9.68(84.24%) 0.000002691 β 1.714465632
293 RY*(10)C8 s(1.29%)p0.33(0.42%)d76.09(98.29%) 0.000007435 β 2.390005198
294 RY*(1)H9 s(100.00%) 0.000495461 β 0.633381781
295 RY*(1)H10 s(100.00%) 0.000436027 β 0.569884335
296 RY*(1)H11 s(100.00%) 0.000421823 β 0.569207080
297 RY*(1)H12 s(100.00%) 0.000435876 β 0.569895796
298 RY*(1)H13 s(100.00%) 0.000563833 β 0.583076839
299 RY*(1)H14 s(100.00%) 0.000673506 β 0.623297227
300 RY*(1)C15 s(1.87%)p46.86(87.57%)d5.65(10.57%) 0.001094487 β 0.908546288
301 RY*(2)C15 s(0.00%)p1.00(77.95%)d0.28(22.05%) 0.000655421 β 0.982188010
302 RY*(3)C15 s(10.20%)p8.74(89.12%)d0.07(0.67%) 0.000152465 β 0.634561116
303 RY*(4)C15 s(81.67%)p0.11(8.69%)d0.12(9.64%) 0.000050416 β 1.530245382
304 RY*(5)C15 s(0.00%)p1.00(15.85%)d5.31(84.15%) 0.000000180 β 3.944925088
305 RY*(6)C15 s(8.52%)p1.40(11.92%)d9.34(79.56%) 0.000001729 β 1.758732736
306 RY*(7)C15 s(0.00%)p1.00(6.29%)d14.90(93.71%) 0.000001730 β 1.666602161
307 RY*(8)C15 s(97.73%)p0.02(2.15%)d0.00(0.13%) 0.000001396 β 1.978464163
308 RY*(9)C15 s(0.01%)p8.93(0.10%)d99.99(99.89%) 0.000006252 β 2.170489434
309 RY*(10)C15 s(0.01%)p45.71(0.59%)d99.99(99.40%) 0.000000856 β 2.074549914
310 RY*(1)H16 s(100.00%) 0.000379316 β 0.643036364
311 RY*(1)H17 s(100.00%) 0.000504506 β 0.654892539
312 RY*(1)H18 s(100.00%) 0.000504506 β 0.654892539
313 RY*(1)H19 s(100.00%) 0.000549857 β 0.674392155
314 RY*(1)H20 s(100.00%) 0.000549857 β 0.674392155

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1011, 1012 0.993060830 α -0.619360030
2 BD(1)C1-C15 1013, 1014 0.995302437 α -0.587139675
3 BD(1)C1-H19 1015, 1016 0.991015455 α -0.486853545
4 BD(1)C1-H20 1017, 1018 0.991015455 α -0.486853545
5 BD(1)C2-C3 1019, 1020 0.990879592 α -0.681064664
6 BD(1)C2-H14 1021, 1022 0.991883989 α -0.513212393
7 BD(1)C3-C4 1023, 1024 0.987322851 α -0.660134478
8 BD(1)C3-C8 1025, 1026 0.987013351 α -0.661147863
9 BD(2)C3-C8 1027, 1028 0.804647867 α -0.229461505
10 BD(1)C4-C5 1029, 1030 0.990831670 α -0.688279691
11 BD(2)C4-C5 1031, 1032 0.888663500 α -0.244795404
12 BD(1)C4-H13 1033, 1034 0.991160172 α -0.510589463
13 BD(1)C5-C6 1035, 1036 0.990461450 α -0.676176372
14 BD(1)C5-H12 1037, 1038 0.991202210 α -0.509654671
15 BD(1)C6-C7 1039, 1040 0.990589486 α -0.677707621
16 BD(2)C6-C7 1041, 1042 0.860002857 α -0.240294948
17 BD(1)C6-H11 1043, 1044 0.991852460 α -0.514134427
18 BD(1)C7-C8 1045, 1046 0.990741770 α -0.686355841
19 BD(1)C7-H10 1047, 1048 0.991262385 α -0.509681947
20 BD(1)C8-H9 1049, 1050 0.991074062 α -0.512061277
21 BD(1)C15-H16 1051, 1052 0.995321391 α -0.490367808
22 BD(1)C15-H17 1053, 1054 0.995514659 α -0.489382518
23 BD(1)C15-H18 1055, 1056 0.995514659 α -0.489382518
24 CR(1)C1 1057 0.999664342 α -10.053282795
25 CR(1)C2 1058 0.999596537 α -10.053466709
26 CR(1)C3 1059 0.999519360 α -10.036688921
27 CR(1)C4 1060 0.999538705 α -10.038138143
28 CR(1)C5 1061 0.999550234 α -10.036691458
29 CR(1)C6 1062 0.999555745 α -10.040780771
30 CR(1)C7 1063 0.999553770 α -10.037440619
31 CR(1)C8 1064 0.999538466 α -10.037560394
32 CR(1)C15 1065 0.999736727 α -10.048561759
33 LP(1)C2 1066 0.808475956 α -0.163734922
34 RY*(1)C1 1067 0.001280524 α 0.869665843
35 RY*(2)C1 1068 0.001026458 α 1.317499321
36 RY*(3)C1 1069 0.000573679 α 0.854914419
37 RY*(4)C1 1070 0.000362274 α 1.732239414
38 RY*(5)C1 1071 0.000152183 α 1.470314601
39 RY*(6)C1 1072 0.000030982 α 1.970604665
40 RY*(7)C1 1073 0.000021919 α 2.354870787
41 RY*(8)C1 1074 0.000003384 α 3.909529643
42 RY*(9)C1 1075 0.000010863 α 1.749273205
43 RY*(10)C1 1076 0.000001921 α 2.102395833
44 RY*(1)C2 1077 0.001988869 α 1.183036610
45 RY*(2)C2 1078 0.001963168 α 0.647135256
46 RY*(3)C2 1079 0.001097018 α 0.914406223
47 RY*(4)C2 1080 0.000195067 α 1.026547473
48 RY*(5)C2 1081 0.000171463 α 1.924966936
49 RY*(6)C2 1082 0.000041583 α 2.458727180
50 RY*(7)C2 1083 0.000009407 α 3.892862071
51 RY*(8)C2 1084 0.000009239 α 1.763743747
52 RY*(9)C2 1085 0.000010066 α 2.249123817
53 RY*(10)C2 1086 0.000008935 α 2.241102850
54 RY*(1)C3 1087 0.002856754 α 1.220595081
55 RY*(2)C3 1088 0.002680354 α 1.280968127
56 RY*(3)C3 1089 0.000988037 α 1.907263870
57 RY*(4)C3 1090 0.000323096 α 1.923837510
58 RY*(5)C3 1091 0.000179563 α 1.213564696
59 RY*(6)C3 1092 0.000086197 α 0.741226927
60 RY*(7)C3 1093 0.000066048 α 2.508538423
61 RY*(8)C3 1094 0.000044447 α 2.768346198
62 RY*(9)C3 1095 0.000017169 α 3.531846297
63 RY*(10)C3 1096 0.000007205 α 2.389221147
64 RY*(1)C4 1097 0.002414014 α 1.290759498
65 RY*(2)C4 1098 0.001242988 α 0.792139389
66 RY*(3)C4 1099 0.000431986 α 0.658086977
67 RY*(4)C4 1100 0.000231900 α 1.932250589
68 RY*(5)C4 1101 0.000136411 α 1.095523539
69 RY*(6)C4 1102 0.000043113 α 2.467169301
70 RY*(7)C4 1103 0.000014683 α 4.046108707
71 RY*(8)C4 1104 0.000013052 α 1.785669333
72 RY*(9)C4 1105 0.000009489 α 2.240648501
73 RY*(10)C4 1106 0.000009963 α 2.316996760
74 RY*(1)C5 1107 0.002430471 α 1.275986246
75 RY*(2)C5 1108 0.001475758 α 0.715998932
76 RY*(3)C5 1109 0.000566678 α 1.902452022
77 RY*(4)C5 1110 0.000155882 α 0.772433705
78 RY*(5)C5 1111 0.000126801 α 1.164662265
79 RY*(6)C5 1112 0.000050331 α 2.378456669
80 RY*(7)C5 1113 0.000014406 α 4.080111570
81 RY*(8)C5 1114 0.000003220 α 1.722508113
82 RY*(9)C5 1115 0.000007349 α 2.210269014
83 RY*(10)C5 1116 0.000008595 α 2.304303731
84 RY*(1)C6 1117 0.002337069 α 1.282427870
85 RY*(2)C6 1118 0.001287659 α 0.714029206
86 RY*(3)C6 1119 0.000645600 α 0.685520399
87 RY*(4)C6 1120 0.000248976 α 1.939727901
88 RY*(5)C6 1121 0.000099383 α 1.126246474
89 RY*(6)C6 1122 0.000050145 α 2.364990322
90 RY*(7)C6 1123 0.000026543 α 3.298910777
91 RY*(8)C6 1124 0.000001004 α 1.737006881
92 RY*(9)C6 1125 0.000006559 α 2.133660099
93 RY*(10)C6 1126 0.000001868 α 3.143354789
94 RY*(1)C7 1127 0.002473991 α 1.272815029
95 RY*(2)C7 1128 0.001490852 α 0.720289896
96 RY*(3)C7 1129 0.000607960 α 1.936502466
97 RY*(4)C7 1130 0.000154113 α 0.758700215
98 RY*(5)C7 1131 0.000136802 α 1.160786700
99 RY*(6)C7 1132 0.000051176 α 2.372209894
100 RY*(7)C7 1133 0.000014251 α 4.084904677
101 RY*(8)C7 1134 0.000001264 α 1.701390885
102 RY*(9)C7 1135 0.000007216 α 2.218408905
103 RY*(10)C7 1136 0.000008616 α 2.301849747
104 RY*(1)C8 1137 0.002198737 α 1.291758550
105 RY*(2)C8 1138 0.001215906 α 0.840229997
106 RY*(3)C8 1139 0.000679137 α 0.654304408
107 RY*(4)C8 1140 0.000224572 α 1.935845698
108 RY*(5)C8 1141 0.000136498 α 1.099876624
109 RY*(6)C8 1142 0.000043898 α 2.500691916
110 RY*(7)C8 1143 0.000013785 α 3.920755731
111 RY*(8)C8 1144 0.000014701 α 1.793491867
112 RY*(9)C8 1145 0.000017374 α 2.344989739
113 RY*(10)C8 1146 0.000009471 α 2.329680430
114 RY*(1)H9 1147 0.000470585 α 0.633012112
115 RY*(1)H10 1148 0.000446641 α 0.570132499
116 RY*(1)H11 1149 0.000396902 α 0.568597562
117 RY*(1)H12 1150 0.000446077 α 0.570137143
118 RY*(1)H13 1151 0.000535967 α 0.582555121
119 RY*(1)H14 1152 0.000626048 α 0.622000954
120 RY*(1)C15 1153 0.001141508 α 0.897955992
121 RY*(2)C15 1154 0.000622032 α 0.976750459
122 RY*(3)C15 1155 0.000143983 α 0.640116266
123 RY*(4)C15 1156 0.000053149 α 1.526944232
124 RY*(5)C15 1157 0.000028109 α 1.883430874
125 RY*(6)C15 1158 0.000001907 α 1.767345081
126 RY*(7)C15 1159 0.000000161 α 1.766478042
127 RY*(8)C15 1160 0.000000166 α 3.942838183
128 RY*(9)C15 1161 0.000005790 α 2.170167964
129 RY*(10)C15 1162 0.000000650 α 2.075911271
130 RY*(1)H16 1163 0.000357443 α 0.643007815
131 RY*(1)H17 1164 0.000632608 α 0.654954243
132 RY*(1)H18 1165 0.000632608 α 0.654954243
133 RY*(1)H19 1166 0.001348941 α 0.674313129
134 RY*(1)H20 1167 0.001348941 α 0.674313129
135 BD*(1)C1-C2 0.006451078 α 0.436690165
136 BD*(1)C1-C15 0.002698505 α 0.394789735
137 BD*(1)C1-H19 0.014848632 α 0.440295930
138 BD*(1)C1-H20 0.014848632 α 0.440295930
139 BD*(1)C2-C3 0.008897284 α 0.569643940
140 BD*(1)C2-H14 0.005604932 α 0.470371187
141 BD*(1)C3-C4 0.011379803 α 0.554340425
142 BD*(1)C3-C8 0.012796692 α 0.555293446
143 BD*(2)C3-C8 0.248952518 β 0.037780251
144 BD*(1)C4-C5 0.006667635 β 0.606350876
145 BD*(2)C4-C5 0.160767857 β 0.044352097
146 BD*(1)C4-H13 0.006108505 β 0.475871245
147 BD*(1)C5-C6 0.007841020 β 0.580487216
148 BD*(1)C5-H12 0.006253464 β 0.482067785
149 BD*(1)C6-C7 0.007796820 β 0.582309967
150 BD*(2)C6-C7 0.202852929 β 0.037104661
151 BD*(1)C6-H11 0.005697435 β 0.481836805
152 BD*(1)C7-C8 0.006752973 β 0.604682873
153 BD*(1)C7-H10 0.006249907 β 0.481678242
154 BD*(1)C8-H9 0.005947563 β 0.480323078
155 BD*(1)C15-H16 0.002206440 β 0.459839217
156 BD*(1)C15-H17 0.004137332 β 0.454907089
157 BD*(1)C15-H18 0.004137332 β 0.454907089
158 BD(1)C1-C2 1168, 1169 0.992641326 β -0.607432878
159 BD(1)C1-C15 1170, 1171 0.995261227 β -0.586920820
160 BD(1)C1-H19 1172, 1173 0.978506214 β -0.481635817
161 BD(1)C1-H20 1174, 1175 0.978506214 β -0.481635817
162 BD(1)C2-C3 1176, 1177 0.990185480 β -0.668326417
163 BD(1)C2-H14 1178, 1179 0.991909584 β -0.500407733
164 BD(1)C3-C4 1180, 1181 0.987146605 β -0.658134482
165 BD(1)C3-C8 1182, 1183 0.770827412 β -0.218759091
166 BD(2)C3-C8 1184, 1185 0.986836739 β -0.658852618
167 BD(1)C4-C5 1186, 1187 0.990810434 β -0.685559771
168 BD(2)C4-C5 1188, 1189 0.991274786 β -0.507182304
169 BD(1)C4-H13 1190, 1191 0.990336199 β -0.673627019
170 BD(1)C5-C6 1192, 1193 0.797873316 β -0.227078826
171 BD(1)C5-H12 1194, 1195 0.991158478 β -0.511064440
172 BD(1)C6-C7 1196, 1197 0.990452095 β -0.674749822
173 BD(2)C6-C7 1198, 1199 0.991852900 β -0.509817145
174 BD(1)C6-H11 1200, 1201 0.990729376 β -0.684015693
175 BD(1)C7-C8 1202, 1203 0.833086603 β -0.233380176
176 BD(1)C7-H10 1204, 1205 0.991220751 β -0.511099072
177 BD(1)C8-H9 1206, 1207 0.991144659 β -0.508385644
178 BD(1)C15-H16 1208, 1209 0.995606761 β -0.490448809
179 BD(1)C15-H17 1210, 1211 0.995636160 β -0.489437413
180 BD(1)C15-H18 1212, 1213 0.995636160 β -0.489437413
181 CR(1)C1 1214 0.999664994 β -10.053919241
182 CR(1)C2 1215 0.999587842 β -10.044246768
183 CR(1)C3 1216 0.999524879 β -10.038777491
184 CR(1)C4 1217 0.999537252 β -10.035376360
185 CR(1)C5 1218 0.999549959 β -10.038048773
186 CR(1)C6 1219 0.999553458 β -10.037758419
187 CR(1)C7 1220 0.999553362 β -10.038806162
188 CR(1)C8 1221 0.999536464 β -10.034773959
189 CR(1)C15 1222 0.999737117 β -10.048525768
190 LP(1)C2 1223 0.169966109 β -0.025595447
191 RY*(1)C1 1224 0.001222454 β 0.877865370
192 RY*(2)C1 1225 0.000761266 β 1.102659974
193 RY*(3)C1 1226 0.000589552 β 0.885601359
194 RY*(4)C1 1227 0.000153384 β 1.446407699
195 RY*(5)C1 1228 0.000058252 β 1.886455836
196 RY*(6)C1 1229 0.000028858 β 1.984130074
197 RY*(7)C1 1230 0.000024853 β 2.363046576
198 RY*(8)C1 1231 0.000003743 β 3.860525801
199 RY*(9)C1 1232 0.000000183 β 1.814002504
200 RY*(10)C1 1233 0.000002405 β 2.112199134
201 RY*(1)C2 1234 0.001996789 β 1.187214466
202 RY*(2)C2 1235 0.001112560 β 0.913496767
203 RY*(3)C2 1236 0.000702611 β 0.923997901
204 RY*(4)C2 1237 0.000190105 β 1.076411650
205 RY*(5)C2 1238 0.000038123 β 2.425840827
206 RY*(6)C2 1239 0.000010763 β 2.260291966
207 RY*(7)C2 1240 0.000013199 β 1.794563925
208 RY*(8)C2 1241 0.000011888 β 1.750321720
209 RY*(9)C2 1242 0.000008370 β 4.002923347
210 RY*(10)C2 1243 0.000007283 β 2.244088488
211 RY*(1)C3 1244 0.002767592 β 1.249363969
212 RY*(2)C3 1245 0.002653900 β 1.267076027
213 RY*(3)C3 1246 0.000260558 β 1.899200879
214 RY*(4)C3 1247 0.000182625 β 1.244673875
215 RY*(5)C3 1248 0.000157962 β 1.206110516
216 RY*(6)C3 1249 0.000067416 β 2.530766329
217 RY*(7)C3 1250 0.000046546 β 2.769885192
218 RY*(8)C3 1251 0.000018219 β 3.415621342
219 RY*(9)C3 1252 0.000006048 β 1.451631357
220 RY*(10)C3 1253 0.000010390 β 2.414503411
221 RY*(1)C4 1254 0.002417398 β 1.295253499
222 RY*(2)C4 1255 0.001243158 β 0.787379287
223 RY*(3)C4 1256 0.000433432 β 1.839495658
224 RY*(4)C4 1257 0.000151575 β 0.867554212
225 RY*(5)C4 1258 0.000137077 β 1.123525768
226 RY*(6)C4 1259 0.000042562 β 2.392939860
227 RY*(7)C4 1260 0.000014132 β 4.123376171
228 RY*(8)C4 1261 0.000000516 β 1.707078686
229 RY*(9)C4 1262 0.000009574 β 2.235903423
230 RY*(10)C4 1263 0.000008594 β 2.332842421
231 RY*(1)C5 1264 0.002399405 β 1.279472145
232 RY*(2)C5 1265 0.001437239 β 0.718152388
233 RY*(3)C5 1266 0.000200424 β 0.999837341
234 RY*(4)C5 1267 0.000171776 β 1.677015030
235 RY*(5)C5 1268 0.000125441 β 1.174731467
236 RY*(6)C5 1269 0.000050624 β 2.375144916
237 RY*(7)C5 1270 0.000014582 β 4.071418621
238 RY*(8)C5 1271 0.000012117 β 2.288831369
239 RY*(9)C5 1272 0.000007718 β 2.204460606
240 RY*(10)C5 1273 0.000000017 β 1.706211054
241 RY*(1)C6 1274 0.002338145 β 1.283179083
242 RY*(2)C6 1275 0.001323789 β 0.713525283
243 RY*(3)C6 1276 0.000347133 β 1.955275880
244 RY*(4)C6 1277 0.000118453 β 0.746629963
245 RY*(5)C6 1278 0.000106251 β 1.138234485
246 RY*(6)C6 1279 0.000050088 β 2.370001228
247 RY*(7)C6 1280 0.000012247 β 4.109022614
248 RY*(8)C6 1281 0.000000002 β 1.703311704
249 RY*(9)C6 1282 0.000008003 β 2.188161399
250 RY*(10)C6 1283 0.000009875 β 2.307884322
251 RY*(1)C7 1284 0.002442553 β 1.276267324
252 RY*(2)C7 1285 0.001452855 β 0.722286592
253 RY*(3)C7 1286 0.000190636 β 1.083310370
254 RY*(4)C7 1287 0.000175765 β 1.600852760
255 RY*(5)C7 1288 0.000136056 β 1.169052612
256 RY*(6)C7 1289 0.000051459 β 2.368375285
257 RY*(7)C7 1290 0.000025247 β 3.356444122
258 RY*(8)C7 1291 0.000000099 β 1.698526435
259 RY*(9)C7 1292 0.000005874 β 2.179867422
260 RY*(10)C7 1293 0.000003063 β 3.041218341
261 RY*(1)C8 1294 0.002207800 β 1.291164692
262 RY*(2)C8 1295 0.001220597 β 0.840688171
263 RY*(3)C8 1296 0.000348713 β 1.817164710
264 RY*(4)C8 1297 0.000147926 β 0.891316992
265 RY*(5)C8 1298 0.000138879 β 1.129447198
266 RY*(6)C8 1299 0.000043281 β 2.419045150
267 RY*(7)C8 1300 0.000013504 β 4.034965588
268 RY*(8)C8 1301 0.000019041 β 2.266021543
269 RY*(9)C8 1302 0.000002691 β 1.714465632
270 RY*(10)C8 1303 0.000007435 β 2.390005198
271 RY*(1)H9 1304 0.000495461 β 0.633381781
272 RY*(1)H10 1305 0.000436027 β 0.569884335
273 RY*(1)H11 1306 0.000421823 β 0.569207080
274 RY*(1)H12 1307 0.000435876 β 0.569895796
275 RY*(1)H13 1308 0.000563833 β 0.583076839
276 RY*(1)H14 1309 0.000673506 β 0.623297227
277 RY*(1)C15 1310 0.001094487 β 0.908546288
278 RY*(2)C15 1311 0.000655421 β 0.982188010
279 RY*(3)C15 1312 0.000152465 β 0.634561116
280 RY*(4)C15 1313 0.000050416 β 1.530245382
281 RY*(5)C15 1314 0.000000180 β 3.944925088
282 RY*(6)C15 1315 0.000001729 β 1.758732736
283 RY*(7)C15 1316 0.000001730 β 1.666602161
284 RY*(8)C15 1317 0.000001396 β 1.978464163
285 RY*(9)C15 1318 0.000006252 β 2.170489434
286 RY*(10)C15 1319 0.000000856 β 2.074549914
287 RY*(1)H16 1320 0.000379316 β 0.643036364
288 RY*(1)H17 1321 0.000504506 β 0.654892539
289 RY*(1)H18 1322 0.000504506 β 0.654892539
290 RY*(1)H19 1323 0.000549857 β 0.674392155
291 RY*(1)H20 1324 0.000549857 β 0.674392155
292 BD*(1)C1-C2 0.006481722 β 0.452308286
293 BD*(1)C1-C15 0.002723426 β 0.394179917
294 BD*(1)C1-H19 0.005303574 β 0.448026994
295 BD*(1)C1-H20 0.005303574 β 0.448026994
296 BD*(1)C2-C3 0.008883108 β 0.583691090
297 BD*(1)C2-H14 0.005815573 β 0.480310476
298 BD*(1)C3-C4 0.011425869 β 0.556039068
299 BD*(1)C3-C8 0.194885477 β 0.044638710
300 BD*(2)C3-C8 0.012876835 β 0.557179957
301 BD*(1)C4-C5 0.006815997 β 0.609183845
302 BD*(2)C4-C5 0.006343089 β 0.478640610
303 BD*(1)C4-H13 0.007911461 β 0.583533657
304 BD*(1)C5-C6 0.144192402 β 0.050268165
305 BD*(1)C5-H12 0.006163003 β 0.480812415
306 BD*(1)C6-C7 0.007879315 β 0.585536864
307 BD*(2)C6-C7 0.005910402 β 0.484974222
308 BD*(1)C6-H11 0.006897622 β 0.607392646
309 BD*(1)C7-C8 0.115062286 β 0.054105091
310 BD*(1)C7-H10 0.006160967 β 0.480418055
311 BD*(1)C8-H9 0.006171120 β 0.483145100
312 BD*(1)C15-H16 0.002364635 β 0.459627460
313 BD*(1)C15-H17 0.003582703 β 0.454896625
314 BD*(1)C15-H18 0.003582703 β 0.454896625

Quote

CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ