WebMO Job Summary

147307: C6H13 2-hexyl radical, 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 C6H13(2)
Symmetry C1
Basis 6-31G(d)
UB3LYP Energy -236.419234474 Hartree
Dipole Moment 0.2064 Debye
Server class (148201)
CPU time 44.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 15.7524719 0.52544590365
b 1.1336984 0.03781610810
c 1.0979658 0.03662419686

Partial Charges

Atom Symbol Charge
1 C -0.441457  
2 C -0.248262  
3 C -0.249285  
4 C -0.272201  
5 C -0.094910  
6 C -0.474177  
7 H 0.150181  
8 H 0.148038  
9 H 0.148480  
10 H 0.122121  
11 H 0.132442  
12 H 0.134015  
13 H 0.127797  
14 H 0.133399  
15 H 0.130160  
16 H 0.129742  
17 H 0.141254  
18 H 0.141627  
19 H 0.141035  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 1 α -10.18227
2 - 1 α -10.17846
3 - 1 α -10.1767
4 - 1 α -10.17537
5 - 1 α -10.17507
6 - 1 α -10.1704
7 - 1 α -0.80056
8 - 1 α -0.76195
9 - 1 α -0.70773
10 - 1 α -0.63729
11 - 1 α -0.57545
12 - 1 α -0.56193
13 - 1 α -0.46828
14 - 1 α -0.43921
15 - 1 α -0.42494
16 - 1 α -0.41865
17 - 1 α -0.39543
18 - 1 α -0.38665
19 - 1 α -0.37692
20 - 1 α -0.35026
21 - 1 α -0.34254
22 - 1 α -0.32559
23 - 1 α -0.32052
24 - 1 α -0.31401
25 - 1 α -0.17726
26 - 0 α 0.09631
27 - 0 α 0.11254
28 - 0 α 0.1224
29 - 0 α 0.13339
30 - 0 α 0.1399
31 - 0 α 0.15817
32 - 0 α 0.16969
33 - 0 α 0.17705
34 - 0 α 0.18207
35 - 0 α 0.19073
36 - 0 α 0.19439
37 - 0 α 0.20002
38 - 0 α 0.21014
39 - 0 α 0.23994
40 - 0 α 0.2558
41 - 0 α 0.26338
42 - 0 α 0.2883
43 - 0 α 0.31706
44 - 0 α 0.49189
45 - 0 α 0.49828
46 - 0 α 0.53081
47 - 0 α 0.55459
48 - 0 α 0.55855
49 - 0 α 0.5739
50 - 0 α 0.58386
51 - 0 α 0.60995
52 - 0 α 0.61953
53 - 0 α 0.65237
54 - 0 α 0.67372
55 - 0 α 0.71272
56 - 0 α 0.71728
57 - 0 α 0.76591
58 - 0 α 0.79066
59 - 0 α 0.80782
60 - 0 α 0.82464
61 - 0 α 0.84859
62 - 0 α 0.86011
63 - 0 α 0.8779
64 - 0 α 0.89814
65 - 0 α 0.90274
66 - 0 α 0.91709
67 - 0 α 0.924
68 - 0 α 0.93026
69 - 0 α 0.95011
70 - 0 α 0.95857
71 - 0 α 0.9601
72 - 0 α 0.96915
73 - 0 α 0.98665
74 - 0 α 1.02049
75 - 0 α 1.12211
76 - 0 α 1.16245
77 - 0 α 1.33671
78 - 0 α 1.38586
79 - 0 α 1.40204
80 - 0 α 1.46252
81 - 0 α 1.50204
82 - 0 α 1.51268
83 - 0 α 1.62655
84 - 0 α 1.72783
85 - 0 α 1.78698
86 - 0 α 1.80301
87 - 0 α 1.85505
88 - 0 α 1.91417
89 - 0 α 1.92231
90 - 0 α 1.93499
91 - 0 α 1.97489
92 - 0 α 2.00243
93 - 0 α 2.01322
94 - 0 α 2.02443
95 - 0 α 2.06467
96 - 0 α 2.1202
97 - 0 α 2.18409
98 - 0 α 2.22086
99 - 0 α 2.25302
100 - 0 α 2.27642
101 - 0 α 2.33369
102 - 0 α 2.35766
103 - 0 α 2.40555
104 - 0 α 2.4446
105 - 0 α 2.48462
106 - 0 α 2.58928
107 - 0 α 2.62162
108 - 0 α 2.66433
109 - 0 α 2.78035
110 - 0 α 2.83594
111 - 0 α 4.0935
112 - 0 α 4.16131
113 - 0 α 4.27963
114 - 0 α 4.32918
115 - 0 α 4.4159
116 - 0 α 4.54936
117 - 1 β -10.17935
118 - 1 β -10.17669
119 - 1 β -10.17629
120 - 1 β -10.17482
121 - 1 β -10.1704
122 - 1 β -10.16854
123 - 1 β -0.79515
124 - 1 β -0.75163
125 - 1 β -0.70531
126 - 1 β -0.63383
127 - 1 β -0.57433
128 - 1 β -0.54363
129 - 1 β -0.46534
130 - 1 β -0.4357
131 - 1 β -0.41975
132 - 1 β -0.41125
133 - 1 β -0.38888
134 - 1 β -0.38247
135 - 1 β -0.37524
136 - 1 β -0.34676
137 - 1 β -0.33927
138 - 1 β -0.32418
139 - 1 β -0.31952
140 - 1 β -0.31136
141 - 0 β -0.02675
142 - 0 β 0.09686
143 - 0 β 0.11389
144 - 0 β 0.12518
145 - 0 β 0.13506
146 - 0 β 0.14125
147 - 0 β 0.15952
148 - 0 β 0.17508
149 - 0 β 0.18023
150 - 0 β 0.18483
151 - 0 β 0.19258
152 - 0 β 0.19907
153 - 0 β 0.20114
154 - 0 β 0.21451
155 - 0 β 0.24117
156 - 0 β 0.25864
157 - 0 β 0.26524
158 - 0 β 0.29702
159 - 0 β 0.32358
160 - 0 β 0.49278
161 - 0 β 0.50003
162 - 0 β 0.53509
163 - 0 β 0.55502
164 - 0 β 0.57463
165 - 0 β 0.58817
166 - 0 β 0.59508
167 - 0 β 0.61793
168 - 0 β 0.62387
169 - 0 β 0.66872
170 - 0 β 0.67778
171 - 0 β 0.71948
172 - 0 β 0.72154
173 - 0 β 0.77489
174 - 0 β 0.79681
175 - 0 β 0.80942
176 - 0 β 0.82725
177 - 0 β 0.85436
178 - 0 β 0.86387
179 - 0 β 0.88304
180 - 0 β 0.90322
181 - 0 β 0.90384
182 - 0 β 0.92197
183 - 0 β 0.926
184 - 0 β 0.93371
185 - 0 β 0.95216
186 - 0 β 0.96162
187 - 0 β 0.9639
188 - 0 β 0.9726
189 - 0 β 0.98808
190 - 0 β 1.02497
191 - 0 β 1.12924
192 - 0 β 1.17192
193 - 0 β 1.34092
194 - 0 β 1.38821
195 - 0 β 1.40981
196 - 0 β 1.4719
197 - 0 β 1.50459
198 - 0 β 1.52999
199 - 0 β 1.62739
200 - 0 β 1.73284
201 - 0 β 1.79582
202 - 0 β 1.80693
203 - 0 β 1.86213
204 - 0 β 1.92236
205 - 0 β 1.92458
206 - 0 β 1.94978
207 - 0 β 1.98488
208 - 0 β 2.01521
209 - 0 β 2.02039
210 - 0 β 2.03257
211 - 0 β 2.07048
212 - 0 β 2.13625
213 - 0 β 2.1974
214 - 0 β 2.22267
215 - 0 β 2.2564
216 - 0 β 2.28244
217 - 0 β 2.33701
218 - 0 β 2.36324
219 - 0 β 2.40774
220 - 0 β 2.46056
221 - 0 β 2.49461
222 - 0 β 2.59063
223 - 0 β 2.6303
224 - 0 β 2.67296
225 - 0 β 2.78462
226 - 0 β 2.8399
227 - 0 β 4.10667
228 - 0 β 4.16629
229 - 0 β 4.27987
230 - 0 β 4.33723
231 - 0 β 4.4211
232 - 0 β 4.55239
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.33618  
2 C -0.22686  
3 C -0.22868  
4 C -0.23523  
5 C -0.53281  
6 C -0.34377  
7 H 0.11515  
8 H 0.10626  
9 H 0.08669  
10 H 0.10937  
11 H 0.10690  
12 H 0.08759  
13 H 0.11231  
14 H 0.11410  
15 H 0.11289  
16 H 0.11277  
17 H 0.11548  
18 H 0.11209  
19 H 0.11194  

Natural Population Analysis

Atom Symbol Charge
1 C -0.33640  
2 C -0.22627  
3 C -0.21948  
4 C -0.27987  
5 C 0.41869  
6 C -0.39070  
7 H 0.12336  
8 H 0.12510  
9 H 0.14501  
10 H 0.08267  
11 H 0.12402  
12 H 0.14285  
13 H 0.11168  
14 H 0.11390  
15 H 0.11298  
16 H 0.11269  
17 H 0.11561  
18 H 0.11220  
19 H 0.11196  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 0.999732906 - -10.041492338
2 C1 Val(2S) 0.550747020 - -0.247049541
3 C1 Ryd(3S) 0.000157208 - 1.273915686
4 C1 Ryd(4S) 0.000007113 - 4.240991955
5 C1 Val(2p) 0.563855944 - -0.063427648
6 C1 Ryd(3p) 0.000695519 - 0.622671056
7 C1 Val(2p) 0.599748303 - -0.068324927
8 C1 Ryd(3p) 0.000681118 - 0.644789889
9 C1 Val(2p) 0.618376562 - -0.071417265
10 C1 Ryd(3p) 0.000519378 - 0.650660164
11 C1 Ryd(3d) 0.000442853 - 2.226854807
12 C1 Ryd(3d) 0.000078959 - 1.837147288
13 C1 Ryd(3d) 0.000573403 - 2.182880068
14 C1 Ryd(3d) 0.000222001 - 1.946671065
15 C1 Ryd(3d) 0.000341992 - 2.114028906
16 C2 Cor(1S) 0.999676344 - -10.042087232
17 C2 Val(2S) 0.517353668 - -0.226248914
18 C2 Ryd(3S) 0.000406104 - 1.388996375
19 C2 Ryd(4S) 0.000010287 - 4.298606807
20 C2 Val(2p) 0.515882173 - -0.056570443
21 C2 Ryd(3p) 0.000859283 - 0.688054698
22 C2 Val(2p) 0.571974018 - -0.063671077
23 C2 Ryd(3p) 0.000580837 - 0.644689651
24 C2 Val(2p) 0.617025725 - -0.069083089
25 C2 Ryd(3p) 0.001321624 - 0.798906314
26 C2 Ryd(3d) 0.000333575 - 2.291314592
27 C2 Ryd(3d) 0.000129625 - 1.887429464
28 C2 Ryd(3d) 0.000687512 - 2.205624873
29 C2 Ryd(3d) 0.000308790 - 2.017120358
30 C2 Ryd(3d) 0.000309940 - 2.139186386
31 C3 Cor(1S) 0.999667484 - -10.039104367
32 C3 Val(2S) 0.517358094 - -0.222399264
33 C3 Ryd(3S) 0.000478443 - 1.398459444
34 C3 Ryd(4S) 0.000011159 - 4.292142902
35 C3 Val(2p) 0.514528312 - -0.055466863
36 C3 Ryd(3p) 0.001224150 - 0.750812176
37 C3 Val(2p) 0.572868986 - -0.063451025
38 C3 Ryd(3p) 0.000832606 - 0.675191536
39 C3 Val(2p) 0.618600442 - -0.069696364
40 C3 Ryd(3p) 0.001344847 - 0.828084248
41 C3 Ryd(3d) 0.000335909 - 2.298206053
42 C3 Ryd(3d) 0.000129632 - 1.895588473
43 C3 Ryd(3d) 0.000696181 - 2.207330279
44 C3 Ryd(3d) 0.000308569 - 2.027147856
45 C3 Ryd(3d) 0.000299248 - 2.149735429
46 C4 Cor(1S) 0.999651234 - -10.041042723
47 C4 Val(2S) 0.517223155 - -0.226645615
48 C4 Ryd(3S) 0.000523986 - 1.380014991
49 C4 Ryd(4S) 0.000010617 - 4.310565199
50 C4 Val(2p) 0.524226304 - -0.061886516
51 C4 Ryd(3p) 0.001289398 - 0.724753437
52 C4 Val(2p) 0.577229965 - -0.069882396
53 C4 Ryd(3p) 0.000911838 - 0.672938902
54 C4 Val(2p) 0.610874137 - -0.074653746
55 C4 Ryd(3p) 0.001120119 - 0.820736793
56 C4 Ryd(3d) 0.000333751 - 2.313206064
57 C4 Ryd(3d) 0.000324419 - 1.891284704
58 C4 Ryd(3d) 0.000899608 - 2.207490518
59 C4 Ryd(3d) 0.000334517 - 2.059551590
60 C4 Ryd(3d) 0.000276887 - 2.150517062
61 C5 Cor(1S) 0.999676615 - -10.057312004
62 C5 Val(2S) 0.527108138 - -0.245503726
63 C5 Ryd(3S) 0.000628283 - 0.968157855
64 C5 Ryd(4S) 0.000012653 - 4.182819399
65 C5 Val(2p) 0.504405601 - -0.023073200
66 C5 Ryd(3p) 0.001260545 - 0.739847819
67 C5 Val(2p) 0.596742254 - -0.040262868
68 C5 Ryd(3p) 0.001178118 - 0.821033627
69 C5 Val(2p) 0.896222205 - -0.160209945
70 C5 Ryd(3p) 0.004437699 - 0.657896078
71 C5 Ryd(3d) 0.000313887 - 2.276798191
72 C5 Ryd(3d) 0.000142204 - 1.934391083
73 C5 Ryd(3d) 0.000225031 - 1.927586450
74 C5 Ryd(3d) 0.000421966 - 2.241408486
75 C5 Ryd(3d) 0.000033153 - 2.068211862
76 C6 Cor(1S) 0.999717176 - -10.045399363
77 C6 Val(2S) 0.552335327 - -0.253808633
78 C6 Ryd(3S) 0.000220202 - 1.262044551
79 C6 Ryd(4S) 0.000004220 - 4.220215853
80 C6 Val(2p) 0.564617616 - -0.070745921
81 C6 Ryd(3p) 0.000643597 - 0.571943666
82 C6 Val(2p) 0.611846302 - -0.075991273
83 C6 Ryd(3p) 0.001084314 - 0.650610224
84 C6 Val(2p) 0.610965955 - -0.077270708
85 C6 Ryd(3p) 0.000284802 - 0.644643334
86 C6 Ryd(3d) 0.000471037 - 2.178584089
87 C6 Ryd(3d) 0.000525554 - 1.907219090
88 C6 Ryd(3d) 0.000620340 - 2.171914083
89 C6 Ryd(3d) 0.000196850 - 2.036325948
90 C6 Ryd(3d) 0.000240154 - 2.034665395
91 H7 Val(1S) 0.384349149 - 0.092178660
92 H7 Ryd(2S) 0.000497916 - 0.648213876
93 H8 Val(1S) 0.392856275 - 0.083256884
94 H8 Ryd(2S) 0.000885403 - 0.662543417
95 H9 Val(1S) 0.411543072 - 0.068901256
96 H9 Ryd(2S) 0.001764698 - 0.655479569
97 H10 Val(1S) 0.390088407 - 0.093945206
98 H10 Ryd(2S) 0.000544453 - 0.630715018
99 H11 Val(1S) 0.391973719 - 0.085103690
100 H11 Ryd(2S) 0.001127890 - 0.680816140
101 H12 Val(1S) 0.410480733 - 0.071299395
102 H12 Ryd(2S) 0.001933832 - 0.680543037
103 H13 Val(1S) 0.386792447 - 0.091245646
104 H13 Ryd(2S) 0.000901103 - 0.683908579
105 H14 Val(1S) 0.384807480 - 0.096637387
106 H14 Ryd(2S) 0.001095756 - 0.674530157
107 H15 Val(1S) 0.386287088 - 0.093841494
108 H15 Ryd(2S) 0.000820032 - 0.672500153
109 H16 Val(1S) 0.386372759 - 0.093509782
110 H16 Ryd(2S) 0.000856061 - 0.673282096
111 H17 Val(1S) 0.384101438 - 0.095278261
112 H17 Ryd(2S) 0.000415400 - 0.651394412
113 H18 Val(1S) 0.387363362 - 0.090981621
114 H18 Ryd(2S) 0.000547793 - 0.664053615
115 H19 Val(1S) 0.387511235 - 0.090626427
116 H19 Ryd(2S) 0.000546917 - 0.664071883

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.47%)p2.51(71.49%)d0.00(0.04%) 0.496573516 α -0.085833329
2 BD(1)C2(C1) 2s(27.14%)p2.68(72.82%)d0.00(0.04%) 0.501974131 α -0.089935332
3 BD(1)C1(H17) 1s(24.03%)p3.16(75.91%)d0.00(0.06%) 0.613683667 α -0.115509253
4 BD(1)H17(C1) 17s(100.00%) 0.384101393 α 0.095461307
5 BD(1)C1(H18) 1s(23.75%)p3.21(76.18%)d0.00(0.06%) 0.612234574 α -0.116532914
6 BD(1)H18(C1) 18s(100.00%) 0.387362757 α 0.091695675
7 BD(1)C1(H19) 1s(23.74%)p3.21(76.20%)d0.00(0.06%) 0.612069794 α -0.116536766
8 BD(1)H19(C1) 19s(100.00%) 0.387510642 α 0.091338068
9 BD(1)C2(C3) 2s(27.45%)p2.64(72.51%)d0.00(0.04%) 0.498434017 α -0.084043850
10 BD(1)C3(C2) 3s(27.56%)p2.63(72.40%)d0.00(0.04%) 0.501123470 α -0.085089907
11 BD(1)C2(H15) 2s(22.73%)p3.40(77.21%)d0.00(0.07%) 0.611758822 α -0.112359327
12 BD(1)H15(C2) 15s(100.00%) 0.386284453 α 0.095398499
13 BD(1)C2(H16) 2s(22.71%)p3.40(77.22%)d0.00(0.07%) 0.611808332 α -0.112474816
14 BD(1)H16(C2) 16s(100.00%) 0.386369886 α 0.095199366
15 BD(1)C3(C4) 3s(27.29%)p2.66(72.66%)d0.00(0.04%) 0.498239561 α -0.083896328
16 BD(1)C4(C3) 4s(27.69%)p2.61(72.27%)d0.00(0.04%) 0.501616815 α -0.087211002
17 BD(1)C3(H13) 3s(22.51%)p3.44(77.42%)d0.00(0.07%) 0.611594470 α -0.113176656
18 BD(1)H13(C3) 13s(100.00%) 0.386788838 α 0.093053906
19 BD(1)C3(H14) 3s(22.68%)p3.41(77.26%)d0.00(0.07%) 0.613950206 α -0.112823606
20 BD(1)H14(C3) 14s(100.00%) 0.384802290 α 0.098617672
21 BD(1)C4(C5) 4s(27.85%)p2.59(72.12%)d0.00(0.04%) 0.511969382 α -0.091758239
22 BD(1)C5(C4) 5s(34.24%)p1.92(65.73%)d0.00(0.03%) 0.487751114 α -0.072090029
23 BD(1)C4(H11) 4s(22.69%)p3.40(77.24%)d0.00(0.07%) 0.611456251 α -0.117793581
24 BD(1)H11(C4) 11s(100.00%) 0.391966259 α 0.086449117
25 BD(1)C4(H12) 4s(21.83%)p3.58(78.09%)d0.00(0.08%) 0.606107302 α -0.119173749
26 BD(1)H12(C4) 12s(100.00%) 0.410474615 α 0.071719204
27 BD(1)C5(C6) 5s(34.01%)p1.94(65.96%)d0.00(0.03%) 0.491480494 α -0.079382968
28 BD(1)C6(C5) 6s(28.83%)p2.47(71.13%)d0.00(0.04%) 0.507539434 α -0.091932406
29 BD(1)C5(H10) 5s(29.75%)p2.36(70.20%)d0.00(0.05%) 0.608699526 α -0.119994712
30 BD(1)H10(C5) 10s(100.00%) 0.390091625 α 0.097718624
31 BD(1)C6(H7) 6s(24.23%)p3.12(75.70%)d0.00(0.06%) 0.615471403 α -0.121403368
32 BD(1)H7(C6) 7s(100.00%) 0.384349007 α 0.092278186
33 BD(1)C6(H8) 6s(23.88%)p3.18(76.05%)d0.00(0.07%) 0.612148323 α -0.122272041
34 BD(1)H8(C6) 8s(100.00%) 0.392854439 α 0.083625484
35 BD(1)C6(H9) 6s(23.08%)p3.33(76.85%)d0.00(0.07%) 0.606443181 α -0.123904649
36 BD(1)H9(C6) 9s(100.00%) 0.411551576 α 0.068315058
37 CR(1)C1 s(100.00%)p0.00(0.00%) 0.999732917 α -10.041246582
38 CR(1)C2 s(100.00%)p0.00(0.00%) 0.999676220 α -10.041913835
39 CR(1)C3 s(100.00%)p0.00(0.00%) 0.999667314 α -10.038910598
40 CR(1)C4 s(100.00%)p0.00(0.00%) 0.999651064 α -10.040894561
41 CR(1)C5 s(100.00%)p0.00(0.00%) 0.999676918 α -10.057426086
42 CR(1)C6 s(100.00%)p0.00(0.00%) 0.999717133 α -10.045214225
43 LP(1)C5 s(2.04%)p48.01(97.96%)d0.00(0.00%) 0.940270556 α -0.184952961
44 RY*(1)C1 s(1.81%)p46.89(84.76%)d7.43(13.44%) 0.001012124 α 0.941258032
45 RY*(2)C1 s(0.00%)p1.00(76.63%)d0.31(23.37%) 0.000662977 α 1.016374546
46 RY*(3)C1 s(13.90%)p6.14(85.35%)d0.05(0.75%) 0.000133646 α 0.673650859
47 RY*(4)C1 s(77.40%)p0.16(12.29%)d0.13(10.31%) 0.000064472 α 1.484221385
48 RY*(5)C1 s(97.79%)p0.02(2.20%)d0.00(0.01%) 0.000000182 α 3.972581237
49 RY*(6)C1 s(2.84%)p2.12(6.02%)d32.09(91.14%) 0.000002750 α 2.085426424
50 RY*(7)C1 s(0.00%)p1.00(11.38%)d7.79(88.62%) 0.000003263 α 1.740984525
51 RY*(8)C1 s(0.06%)p99.99(11.28%)d99.99(88.67%) 0.000001277 α 1.927718309
52 RY*(9)C1 s(6.19%)p1.45(9.00%)d13.69(84.80%) 0.000004444 α 1.818159156
53 RY*(10)C1 s(0.02%)p65.16(1.31%)d99.99(98.67%) 0.000000676 α 2.064183537
54 RY*(1)C2 s(0.01%)p1.00(86.78%)d0.15(13.21%) 0.001384923 α 1.072496179
55 RY*(2)C2 s(6.49%)p12.75(82.78%)d1.65(10.72%) 0.001032423 α 0.943614927
56 RY*(3)C2 s(5.14%)p14.48(74.42%)d3.98(20.44%) 0.000490714 α 0.980063145
57 RY*(4)C2 s(0.38%)p0.39(0.15%)d99.99(99.47%) 0.000125344 α 1.876039458
58 RY*(5)C2 s(64.91%)p0.40(25.82%)d0.14(9.26%) 0.000089635 α 1.231503549
59 RY*(6)C2 s(29.15%)p0.30(8.89%)d2.13(61.96%) 0.000053336 α 2.086555660
60 RY*(7)C2 s(2.78%)p2.12(5.91%)d32.83(91.31%) 0.000028183 α 2.200667750
61 RY*(8)C2 s(0.19%)p67.03(12.76%)d99.99(87.05%) 0.000000790 α 1.950374280
62 RY*(9)C2 s(89.99%)p0.02(2.13%)d0.09(7.89%) 0.000001792 α 3.966373792
63 RY*(10)C2 s(0.92%)p0.67(0.62%)d99.99(98.46%) 0.000000842 α 2.035307183
64 RY*(1)C3 s(0.02%)p99.99(87.25%)d99.99(12.73%) 0.001448592 α 1.091234958
65 RY*(2)C3 s(0.01%)p1.00(96.12%)d0.04(3.87%) 0.001277666 α 0.831153178
66 RY*(3)C3 s(15.40%)p4.54(69.89%)d0.96(14.71%) 0.001018071 α 1.016420357
67 RY*(4)C3 s(72.69%)p0.28(20.08%)d0.10(7.22%) 0.000143084 α 1.290468298
68 RY*(5)C3 s(0.75%)p0.38(0.28%)d99.99(98.97%) 0.000123275 α 1.880678436
69 RY*(6)C3 s(13.79%)p0.53(7.28%)d5.72(78.93%) 0.000063777 α 2.143176255
70 RY*(7)C3 s(2.14%)p2.94(6.29%)d42.78(91.57%) 0.000024345 α 2.148175072
71 RY*(8)C3 s(1.22%)p9.28(11.29%)d71.87(87.49%) 0.000006924 α 1.985027961
72 RY*(9)C3 s(93.56%)p0.01(1.23%)d0.06(5.21%) 0.000002455 α 4.074933569
73 RY*(10)C3 s(0.39%)p1.36(0.53%)d99.99(99.08%) 0.000000852 α 2.045209522
74 RY*(1)C4 s(0.36%)p99.99(88.97%)d30.02(10.67%) 0.001765092 α 1.014227291
75 RY*(2)C4 s(10.26%)p6.45(66.14%)d2.30(23.60%) 0.001055693 α 1.119923987
76 RY*(3)C4 s(0.74%)p99.99(76.47%)d30.59(22.79%) 0.000992730 α 1.127779600
77 RY*(4)C4 s(1.58%)p16.15(25.54%)d46.09(72.88%) 0.000421663 α 1.576202466
78 RY*(5)C4 s(75.86%)p0.17(13.12%)d0.15(11.01%) 0.000116120 α 1.323193030
79 RY*(6)C4 s(20.44%)p0.32(6.53%)d3.57(73.03%) 0.000050882 α 2.191700168
80 RY*(7)C4 s(0.31%)p29.35(9.02%)d99.99(90.67%) 0.000020613 α 2.082437974
81 RY*(8)C4 s(1.47%)p8.12(11.97%)d58.70(86.55%) 0.000003305 α 2.025745559
82 RY*(9)C4 s(88.30%)p0.02(2.09%)d0.11(9.61%) 0.000002055 α 3.987184195
83 RY*(10)C4 s(0.62%)p0.66(0.41%)d99.99(98.97%) 0.000000967 α 2.065385127
84 RY*(1)C5 s(1.93%)p49.13(94.87%)d1.66(3.20%) 0.002758143 α 0.653907018
85 RY*(2)C5 s(7.01%)p11.27(79.00%)d2.00(13.99%) 0.001228820 α 1.157587024
86 RY*(3)C5 s(0.12%)p99.99(89.17%)d86.71(10.71%) 0.000597178 α 0.882372172
87 RY*(4)C5 s(0.59%)p0.57(0.34%)d99.99(99.08%) 0.000150961 α 1.911783070
88 RY*(5)C5 s(88.60%)p0.10(9.18%)d0.03(2.22%) 0.000113650 α 1.005263531
89 RY*(6)C5 s(0.55%)p17.17(9.52%)d99.99(89.92%) 0.000044755 α 2.107135741
90 RY*(7)C5 s(19.79%)p0.61(12.04%)d3.44(68.17%) 0.000028558 α 2.395744053
91 RY*(8)C5 s(2.21%)p1.37(3.03%)d42.85(94.76%) 0.000003841 α 1.906745902
92 RY*(9)C5 s(78.03%)p0.03(2.64%)d0.25(19.33%) 0.000001940 α 3.684736409
93 RY*(10)C5 s(1.13%)p0.32(0.36%)d87.47(98.51%) 0.000001897 α 2.100360941
94 RY*(1)C6 s(0.43%)p99.99(90.09%)d22.13(9.48%) 0.001319804 α 0.836372917
95 RY*(2)C6 s(0.30%)p97.60(28.82%)d99.99(70.89%) 0.000873858 α 1.673694441
96 RY*(3)C6 s(12.94%)p6.70(86.70%)d0.03(0.37%) 0.000219045 α 0.648283852
97 RY*(4)C6 s(99.69%)p0.00(0.31%)d0.00(0.00%) 0.000003349 α 4.198026314
98 RY*(5)C6 s(0.02%)p99.99(47.70%)d99.99(52.28%) 0.000010085 α 1.341721173
99 RY*(6)C6 s(0.01%)p1.00(21.92%)d3.56(78.07%) 0.000009442 α 1.797482543
100 RY*(7)C6 s(81.16%)p0.16(13.09%)d0.07(5.74%) 0.000012422 α 1.213968215
101 RY*(8)C6 s(1.54%)p4.66(7.17%)d59.33(91.29%) 0.000001163 α 1.927846834
102 RY*(9)C6 s(0.00%)p1.00(3.65%)d26.37(96.34%) 0.000004040 α 2.006519896
103 RY*(10)C6 s(3.89%)p0.21(0.82%)d24.50(95.29%) 0.000000765 α 2.015760838
104 RY*(1)H7 s(100.00%) 0.000498058 α 0.648114349
105 RY*(1)H8 s(100.00%) 0.000887238 α 0.662174817
106 RY*(1)H9 s(100.00%) 0.001756195 α 0.656065767
107 RY*(1)H10 s(100.00%) 0.000541235 α 0.626941599
108 RY*(1)H11 s(100.00%) 0.001135350 α 0.679470712
109 RY*(1)H12 s(100.00%) 0.001939950 α 0.680123228
110 RY*(1)H13 s(100.00%) 0.000904712 α 0.682100319
111 RY*(1)H14 s(100.00%) 0.001100946 α 0.672549872
112 RY*(1)H15 s(100.00%) 0.000822667 α 0.670943147
113 RY*(1)H16 s(100.00%) 0.000858934 α 0.671592512
114 RY*(1)H17 s(100.00%) 0.000415445 α 0.651211366
115 RY*(1)H18 s(100.00%) 0.000548398 α 0.663339561
116 RY*(1)H19 s(100.00%) 0.000547510 α 0.663360242
117 BD(1)C1(C2) 1s(28.47%)p2.51(71.49%)d0.00(0.04%) 0.496712503 β -0.085880727
118 BD(1)C2(C1) 2s(27.14%)p2.68(72.82%)d0.00(0.04%) 0.501815024 β -0.089802300
119 BD(1)C1(H17) 1s(24.03%)p3.16(75.91%)d0.00(0.06%) 0.613720561 β -0.115525300
120 BD(1)H17(C1) 17s(100.00%) 0.383975113 β 0.095532479
121 BD(1)C1(H18) 1s(23.75%)p3.21(76.18%)d0.00(0.06%) 0.612272523 β -0.116533807
122 BD(1)H18(C1) 18s(100.00%) 0.387254689 β 0.091752149
123 BD(1)C1(H19) 1s(23.74%)p3.21(76.20%)d0.00(0.06%) 0.612082795 β -0.116550913
124 BD(1)H19(C1) 19s(100.00%) 0.387492540 β 0.091350988
125 BD(1)C2(C3) 2s(27.45%)p2.64(72.51%)d0.00(0.04%) 0.498519917 β -0.084057722
126 BD(1)C3(C2) 3s(27.56%)p2.63(72.40%)d0.00(0.04%) 0.500840685 β -0.084919293
127 BD(1)C2(H15) 2s(22.73%)p3.40(77.21%)d0.00(0.07%) 0.611705216 β -0.112279843
128 BD(1)H15(C2) 15s(100.00%) 0.386198740 β 0.095393628
129 BD(1)C2(H16) 2s(22.71%)p3.40(77.22%)d0.00(0.07%) 0.611367224 β -0.112312109
130 BD(1)H16(C2) 16s(100.00%) 0.386480028 β 0.094994929
131 BD(1)C3(C4) 3s(27.29%)p2.66(72.66%)d0.00(0.04%) 0.491582882 β -0.081446320
132 BD(1)C4(C3) 4s(27.69%)p2.61(72.27%)d0.00(0.04%) 0.504398128 β -0.088567881
133 BD(1)C3(H13) 3s(22.51%)p3.44(77.42%)d0.00(0.07%) 0.610662591 β -0.112686416
134 BD(1)H13(C3) 13s(100.00%) 0.387438952 β 0.092647427
135 BD(1)C3(H14) 3s(22.68%)p3.41(77.26%)d0.00(0.07%) 0.612741783 β -0.112368852
136 BD(1)H14(C3) 14s(100.00%) 0.385278962 β 0.098061333
137 BD(1)C4(C5) 4s(27.85%)p2.59(72.12%)d0.00(0.04%) 0.536003859 β -0.098710957
138 BD(1)C5(C4) 5s(34.24%)p1.92(65.73%)d0.00(0.03%) 0.463030646 β -0.028913272
139 BD(1)C4(H11) 4s(22.69%)p3.40(77.24%)d0.00(0.07%) 0.616794192 β -0.119018836
140 BD(1)H11(C4) 11s(100.00%) 0.375208797 β 0.094376336
141 BD(1)C4(H12) 4s(21.83%)p3.58(78.09%)d0.00(0.08%) 0.619442986 β -0.122277461
142 BD(1)H12(C4) 12s(100.00%) 0.356576443 β 0.097569425
143 BD(1)C5(C6) 5s(34.01%)p1.94(65.96%)d0.00(0.03%) 0.466939845 β -0.036531443
144 BD(1)C6(C5) 6s(28.83%)p2.47(71.13%)d0.00(0.04%) 0.532104948 β -0.099575857
145 BD(1)C5(H10) 5s(29.75%)p2.36(70.20%)d0.00(0.05%) 0.582397996 β -0.079037241
146 BD(1)H10(C5) 10s(100.00%) 0.416769349 β 0.085681757
147 BD(1)C6(H7) 6s(24.23%)p3.12(75.70%)d0.00(0.06%) 0.618492953 β -0.122341593
148 BD(1)H7(C6) 7s(100.00%) 0.376258796 β 0.095864345
149 BD(1)C6(H8) 6s(23.88%)p3.18(76.05%)d0.00(0.07%) 0.617940872 β -0.123495927
150 BD(1)H8(C6) 8s(100.00%) 0.374453329 β 0.092312567
151 BD(1)C6(H9) 6s(23.08%)p3.33(76.85%)d0.00(0.07%) 0.620946323 β -0.127642785
152 BD(1)H9(C6) 9s(100.00%) 0.354771011 β 0.096172888
153 CR(1)C1 s(100.00%)p0.00(0.00%) 0.999732846 β -10.041248850
154 CR(1)C2 s(100.00%)p0.00(0.00%) 0.999676139 β -10.041909981
155 CR(1)C3 s(100.00%)p0.00(0.00%) 0.999665494 β -10.038639618
156 CR(1)C4 s(100.00%)p0.00(0.00%) 0.999651381 β -10.041701448
157 CR(1)C5 s(100.00%)p0.00(0.00%) 0.999644170 β -10.045061156
158 CR(1)C6 s(100.00%)p0.00(0.00%) 0.999715523 β -10.046045480
159 LP(1)C5 s(2.04%)p48.01(97.96%)d0.00(0.00%) 0.067093843 β 0.025819515
160 RY*(1)C1 s(1.81%)p46.89(84.76%)d7.43(13.44%) 0.001009458 β 0.940500463
161 RY*(2)C1 s(0.00%)p1.00(76.63%)d0.31(23.37%) 0.000663333 β 1.017466055
162 RY*(3)C1 s(13.90%)p6.14(85.35%)d0.05(0.75%) 0.000133097 β 0.670093132
163 RY*(4)C1 s(77.40%)p0.16(12.29%)d0.13(10.31%) 0.000064222 β 1.489051634
164 RY*(5)C1 s(97.79%)p0.02(2.20%)d0.00(0.01%) 0.000000180 β 3.971830482
165 RY*(6)C1 s(2.84%)p2.12(6.02%)d32.09(91.14%) 0.000002706 β 2.084962201
166 RY*(7)C1 s(0.00%)p1.00(11.38%)d7.79(88.62%) 0.000002314 β 1.740656295
167 RY*(8)C1 s(0.06%)p99.99(11.28%)d99.99(88.67%) 0.000000600 β 1.927049310
168 RY*(9)C1 s(6.19%)p1.45(9.00%)d13.69(84.80%) 0.000004498 β 1.818702944
169 RY*(10)C1 s(0.02%)p65.16(1.31%)d99.99(98.67%) 0.000000549 β 2.064241230
170 RY*(1)C2 s(0.01%)p1.00(86.78%)d0.15(13.21%) 0.001377105 β 1.075294307
171 RY*(2)C2 s(6.49%)p12.75(82.78%)d1.65(10.72%) 0.001020718 β 0.948707564
172 RY*(3)C2 s(5.14%)p14.48(74.42%)d3.98(20.44%) 0.000489612 β 0.982115070
173 RY*(4)C2 s(0.38%)p0.39(0.15%)d99.99(99.47%) 0.000124179 β 1.879152458
174 RY*(5)C2 s(64.91%)p0.40(25.82%)d0.14(9.26%) 0.000088379 β 1.223642398
175 RY*(6)C2 s(29.15%)p0.30(8.89%)d2.13(61.96%) 0.000053351 β 2.083223703
176 RY*(7)C2 s(2.78%)p2.12(5.91%)d32.83(91.31%) 0.000028348 β 2.205656986
177 RY*(8)C2 s(0.19%)p67.03(12.76%)d99.99(87.05%) 0.000000088 β 1.948602640
178 RY*(9)C2 s(89.99%)p0.02(2.13%)d0.09(7.89%) 0.000001769 β 3.962072854
179 RY*(10)C2 s(0.92%)p0.67(0.62%)d99.99(98.46%) 0.000000384 β 2.035102816
180 RY*(1)C3 s(0.02%)p99.99(87.25%)d99.99(12.73%) 0.001487835 β 1.086886658
181 RY*(2)C3 s(0.01%)p1.00(96.12%)d0.04(3.87%) 0.001196634 β 0.846643750
182 RY*(3)C3 s(15.40%)p4.54(69.89%)d0.96(14.71%) 0.000990777 β 1.033046229
183 RY*(4)C3 s(72.69%)p0.28(20.08%)d0.10(7.22%) 0.000126932 β 1.876600460
184 RY*(5)C3 s(0.75%)p0.38(0.28%)d99.99(98.97%) 0.000101902 β 1.298650065
185 RY*(6)C3 s(13.79%)p0.53(7.28%)d5.72(78.93%) 0.000061666 β 2.076543905
186 RY*(7)C3 s(2.14%)p2.94(6.29%)d42.78(91.57%) 0.000018540 β 2.217348322
187 RY*(8)C3 s(1.22%)p9.28(11.29%)d71.87(87.49%) 0.000000841 β 1.967959791
188 RY*(9)C3 s(93.56%)p0.01(1.23%)d0.06(5.21%) 0.000002122 β 4.061342194
189 RY*(10)C3 s(0.39%)p1.36(0.53%)d99.99(99.08%) 0.000000583 β 2.046455069
190 RY*(1)C4 s(0.36%)p99.99(88.97%)d30.02(10.67%) 0.001574054 β 0.931261148
191 RY*(2)C4 s(10.26%)p6.45(66.14%)d2.30(23.60%) 0.001054533 β 0.946276447
192 RY*(3)C4 s(0.74%)p99.99(76.47%)d30.59(22.79%) 0.000722940 β 1.019419035
193 RY*(4)C4 s(1.58%)p16.15(25.54%)d46.09(72.88%) 0.000136855 β 1.286194108
194 RY*(5)C4 s(75.86%)p0.17(13.12%)d0.15(11.01%) 0.000047781 β 2.173045243
195 RY*(6)C4 s(20.44%)p0.32(6.53%)d3.57(73.03%) 0.000020123 β 1.923075181
196 RY*(7)C4 s(0.31%)p29.35(9.02%)d99.99(90.67%) 0.000016306 β 2.217161420
197 RY*(8)C4 s(1.47%)p8.12(11.97%)d58.70(86.55%) 0.000002383 β 1.994114258
198 RY*(9)C4 s(88.30%)p0.02(2.09%)d0.11(9.61%) 0.000002246 β 3.990978751
199 RY*(10)C4 s(0.62%)p0.66(0.41%)d99.99(98.97%) 0.000001966 β 2.036315482
200 RY*(1)C5 s(1.93%)p49.13(94.87%)d1.66(3.20%) 0.001226505 β 1.153898441
201 RY*(2)C5 s(7.01%)p11.27(79.00%)d2.00(13.99%) 0.000619359 β 0.885495179
202 RY*(3)C5 s(0.12%)p99.99(89.17%)d86.71(10.71%) 0.000128243 β 1.819768538
203 RY*(4)C5 s(0.59%)p0.57(0.34%)d99.99(99.08%) 0.000098644 β 1.083466085
204 RY*(5)C5 s(88.60%)p0.10(9.18%)d0.03(2.22%) 0.000067864 β 1.467267341
205 RY*(6)C5 s(0.55%)p17.17(9.52%)d99.99(89.92%) 0.000040811 β 2.185779892
206 RY*(7)C5 s(19.79%)p0.61(12.04%)d3.44(68.17%) 0.000002471 β 3.937461066
207 RY*(8)C5 s(2.21%)p1.37(3.03%)d42.85(94.76%) 0.000004108 β 1.922062551
208 RY*(9)C5 s(78.03%)p0.03(2.64%)d0.25(19.33%) 0.000006103 β 1.581679445
209 RY*(10)C5 s(1.13%)p0.32(0.36%)d87.47(98.51%) 0.000005442 β 2.123267014
210 RY*(1)C6 s(0.43%)p99.99(90.09%)d22.13(9.48%) 0.001202706 β 0.846115212
211 RY*(2)C6 s(0.30%)p97.60(28.82%)d99.99(70.89%) 0.000234921 β 0.695275307
212 RY*(3)C6 s(12.94%)p6.70(86.70%)d0.03(0.37%) 0.000039165 β 1.217433956
213 RY*(4)C6 s(99.69%)p0.00(0.31%)d0.00(0.00%) 0.000010326 β 1.886114078
214 RY*(5)C6 s(0.02%)p99.99(47.70%)d99.99(52.28%) 0.000004949 β 1.053795962
215 RY*(6)C6 s(0.01%)p1.00(21.92%)d3.56(78.07%) 0.000004811 β 2.071952143
216 RY*(7)C6 s(81.16%)p0.16(13.09%)d0.07(5.74%) 0.000000097 β 3.911935032
217 RY*(8)C6 s(1.54%)p4.66(7.17%)d59.33(91.29%) 0.000000448 β 2.021712306
218 RY*(9)C6 s(0.00%)p1.00(3.65%)d26.37(96.34%) 0.000004158 β 1.986661018
219 RY*(10)C6 s(3.89%)p0.21(0.82%)d24.50(95.29%) 0.000001654 β 1.969522933
220 RY*(1)H7 s(100.00%) 0.000385122 β 0.648552891
221 RY*(1)H8 s(100.00%) 0.000441691 β 0.662533709
222 RY*(1)H9 s(100.00%) 0.000223247 β 0.656292592
223 RY*(1)H10 s(100.00%) 0.000564447 β 0.629046607
224 RY*(1)H11 s(100.00%) 0.000766783 β 0.679927134
225 RY*(1)H12 s(100.00%) 0.000574525 β 0.680333710
226 RY*(1)H13 s(100.00%) 0.000878634 β 0.682219134
227 RY*(1)H14 s(100.00%) 0.000825789 β 0.672322670
228 RY*(1)H15 s(100.00%) 0.000823263 β 0.670997563
229 RY*(1)H16 s(100.00%) 0.000825900 β 0.671728790
230 RY*(1)H17 s(100.00%) 0.000411924 β 0.651210323
231 RY*(1)H18 s(100.00%) 0.000545601 β 0.663339592
232 RY*(1)H19 s(100.00%) 0.000545781 β 0.663357204

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 0.995349929 α -0.578665346
2 BD(1)C1-H17 3, 4 0.995275693 α -0.483766853
3 BD(1)C1-H18 5, 6 0.995564196 α -0.483071414
4 BD(1)C1-H19 7, 8 0.995554947 α -0.483111155
5 BD(1)C2-C3 9, 10 0.992694231 α -0.575548573
6 BD(1)C2-H15 11, 12 0.990750225 α -0.474998865
7 BD(1)C2-H16 13, 14 0.990791507 α -0.475087011
8 BD(1)C3-C4 15, 16 0.992312505 α -0.575702253
9 BD(1)C3-H13 17, 18 0.990576163 α -0.474316931
10 BD(1)C3-H14 19, 20 0.990655608 α -0.473407981
11 BD(1)C4-C5 21, 22 0.993846426 α -0.614453930
12 BD(1)C4-H11 23, 24 0.991014545 α -0.478072917
13 BD(1)C4-H12 25, 26 0.993644110 α -0.476903609
14 BD(1)C5-C6 27, 28 0.996335257 α -0.619187224
15 BD(1)C5-H10 29, 30 0.992546798 α -0.507425414
16 BD(1)C6-H7 31, 32 0.995504135 α -0.488750144
17 BD(1)C6-H8 33, 34 0.995818103 α -0.488074545
18 BD(1)C6-H9 35, 36 0.998201021 α -0.487432121
19 CR(1)C1 37 0.999732917 α -10.041246582
20 CR(1)C2 38 0.999676220 α -10.041913835
21 CR(1)C3 39 0.999667314 α -10.038910598
22 CR(1)C4 40 0.999651064 α -10.040894561
23 CR(1)C5 41 0.999676918 α -10.057426086
24 CR(1)C6 42 0.999717133 α -10.045214225
25 LP(1)C5 43 0.940270556 α -0.184952961
26 RY*(1)C1 44 0.001012124 α 0.941258032
27 RY*(2)C1 45 0.000662977 α 1.016374546
28 RY*(3)C1 46 0.000133646 α 0.673650859
29 RY*(4)C1 47 0.000064472 α 1.484221385
30 RY*(5)C1 48 0.000000182 α 3.972581237
31 RY*(6)C1 49 0.000002750 α 2.085426424
32 RY*(7)C1 50 0.000003263 α 1.740984525
33 RY*(8)C1 51 0.000001277 α 1.927718309
34 RY*(9)C1 52 0.000004444 α 1.818159156
35 RY*(10)C1 53 0.000000676 α 2.064183537
36 RY*(1)C2 54 0.001384923 α 1.072496179
37 RY*(2)C2 55 0.001032423 α 0.943614927
38 RY*(3)C2 56 0.000490714 α 0.980063145
39 RY*(4)C2 57 0.000125344 α 1.876039458
40 RY*(5)C2 58 0.000089635 α 1.231503549
41 RY*(6)C2 59 0.000053336 α 2.086555660
42 RY*(7)C2 60 0.000028183 α 2.200667750
43 RY*(8)C2 61 0.000000790 α 1.950374280
44 RY*(9)C2 62 0.000001792 α 3.966373792
45 RY*(10)C2 63 0.000000842 α 2.035307183
46 RY*(1)C3 64 0.001448592 α 1.091234958
47 RY*(2)C3 65 0.001277666 α 0.831153178
48 RY*(3)C3 66 0.001018071 α 1.016420357
49 RY*(4)C3 67 0.000143084 α 1.290468298
50 RY*(5)C3 68 0.000123275 α 1.880678436
51 RY*(6)C3 69 0.000063777 α 2.143176255
52 RY*(7)C3 70 0.000024345 α 2.148175072
53 RY*(8)C3 71 0.000006924 α 1.985027961
54 RY*(9)C3 72 0.000002455 α 4.074933569
55 RY*(10)C3 73 0.000000852 α 2.045209522
56 RY*(1)C4 74 0.001765092 α 1.014227291
57 RY*(2)C4 75 0.001055693 α 1.119923987
58 RY*(3)C4 76 0.000992730 α 1.127779600
59 RY*(4)C4 77 0.000421663 α 1.576202466
60 RY*(5)C4 78 0.000116120 α 1.323193030
61 RY*(6)C4 79 0.000050882 α 2.191700168
62 RY*(7)C4 80 0.000020613 α 2.082437974
63 RY*(8)C4 81 0.000003305 α 2.025745559
64 RY*(9)C4 82 0.000002055 α 3.987184195
65 RY*(10)C4 83 0.000000967 α 2.065385127
66 RY*(1)C5 84 0.002758143 α 0.653907018
67 RY*(2)C5 85 0.001228820 α 1.157587024
68 RY*(3)C5 86 0.000597178 α 0.882372172
69 RY*(4)C5 87 0.000150961 α 1.911783070
70 RY*(5)C5 88 0.000113650 α 1.005263531
71 RY*(6)C5 89 0.000044755 α 2.107135741
72 RY*(7)C5 90 0.000028558 α 2.395744053
73 RY*(8)C5 91 0.000003841 α 1.906745902
74 RY*(9)C5 92 0.000001940 α 3.684736409
75 RY*(10)C5 93 0.000001897 α 2.100360941
76 RY*(1)C6 94 0.001319804 α 0.836372917
77 RY*(2)C6 95 0.000873858 α 1.673694441
78 RY*(3)C6 96 0.000219045 α 0.648283852
79 RY*(4)C6 97 0.000003349 α 4.198026314
80 RY*(5)C6 98 0.000010085 α 1.341721173
81 RY*(6)C6 99 0.000009442 α 1.797482543
82 RY*(7)C6 100 0.000012422 α 1.213968215
83 RY*(8)C6 101 0.000001163 α 1.927846834
84 RY*(9)C6 102 0.000004040 α 2.006519896
85 RY*(10)C6 103 0.000000765 α 2.015760838
86 RY*(1)H7 104 0.000498058 α 0.648114349
87 RY*(1)H8 105 0.000887238 α 0.662174817
88 RY*(1)H9 106 0.001756195 α 0.656065767
89 RY*(1)H10 107 0.000541235 α 0.626941599
90 RY*(1)H11 108 0.001135350 α 0.679470712
91 RY*(1)H12 109 0.001939950 α 0.680123228
92 RY*(1)H13 110 0.000904712 α 0.682100319
93 RY*(1)H14 111 0.001100946 α 0.672549872
94 RY*(1)H15 112 0.000822667 α 0.670943147
95 RY*(1)H16 113 0.000858934 α 0.671592512
96 RY*(1)H17 114 0.000415445 α 0.651211366
97 RY*(1)H18 115 0.000548398 α 0.663339561
98 RY*(1)H19 116 0.000547510 α 0.663360242
99 BD*(1)C1-C2 0.003197718 α 0.402896685
100 BD*(1)C1-H17 0.002509367 α 0.463718907
101 BD*(1)C1-H18 0.004033136 α 0.458234175
102 BD*(1)C1-H19 0.004025489 α 0.457912456
103 BD*(1)C2-C3 0.006863256 α 0.406414816
104 BD*(1)C2-H15 0.007293050 α 0.458038038
105 BD*(1)C2-H16 0.007386711 α 0.457811561
106 BD*(1)C3-C4 0.007543871 α 0.404594922
107 BD*(1)C3-H13 0.007807145 α 0.454194181
108 BD*(1)C3-H14 0.008096888 α 0.459202047
109 BD*(1)C4-C5 0.005874070 α 0.450605663
110 BD*(1)C4-H11 0.012407965 α 0.446728453
111 BD*(1)C4-H12 0.022937807 α 0.429449064
112 BD*(1)C5-C6 0.002684670 α 0.447871850
113 BD*(1)C5-H10 0.006244353 α 0.485149326
114 BD*(1)C6-H7 0.004316275 α 0.459624962
115 BD*(1)C6-H8 0.009184660 α 0.449427988
116 BD*(1)C6-H9 0.019793735 α 0.431842530
117 BD(1)C1-C2 117, 118 0.995289703 β -0.578616499
118 BD(1)C1-H17 119, 120 0.995217015 β -0.483750216
119 BD(1)C1-H18 121, 122 0.995522828 β -0.483039898
120 BD(1)C1-H19 123, 124 0.995553260 β -0.483117793
121 BD(1)C2-C3 125, 126 0.992670894 β -0.575701892
122 BD(1)C2-H15 127, 128 0.990608277 β -0.474893564
123 BD(1)C2-H16 129, 130 0.990517154 β -0.474955370
124 BD(1)C3-C4 131, 132 0.990283703 β -0.573861652
125 BD(1)C3-H13 133, 134 0.990629537 β -0.474299834
126 BD(1)C3-H14 135, 136 0.990776717 β -0.473518273
127 BD(1)C4-C5 137, 138 0.993358913 β -0.598823469
128 BD(1)C4-H11 139, 140 0.985283833 β -0.474858232
129 BD(1)C4-H12 141, 142 0.971122380 β -0.468305690
130 BD(1)C5-C6 143, 144 0.996200946 β -0.604247695
131 BD(1)C5-H10 145, 146 0.993043997 β -0.491615686
132 BD(1)C6-H7 147, 148 0.992517702 β -0.486948690
133 BD(1)C6-H8 149, 150 0.989509425 β -0.484598113
134 BD(1)C6-H9 151, 152 0.974758463 β -0.478645220
135 CR(1)C1 153 0.999732846 β -10.041248850
136 CR(1)C2 154 0.999676139 β -10.041909981
137 CR(1)C3 155 0.999665494 β -10.038639618
138 CR(1)C4 156 0.999651381 β -10.041701448
139 CR(1)C5 157 0.999644170 β -10.045061156
140 CR(1)C6 158 0.999715523 β -10.046045480
141 LP(1)C5 159 0.067093843 β 0.025819515
142 RY*(1)C1 160 0.001009458 β 0.940500463
143 RY*(2)C1 161 0.000663333 β 1.017466055
144 RY*(3)C1 162 0.000133097 β 0.670093132
145 RY*(4)C1 163 0.000064222 β 1.489051634
146 RY*(5)C1 164 0.000000180 β 3.971830482
147 RY*(6)C1 165 0.000002706 β 2.084962201
148 RY*(7)C1 166 0.000002314 β 1.740656295
149 RY*(8)C1 167 0.000000600 β 1.927049310
150 RY*(9)C1 168 0.000004498 β 1.818702944
151 RY*(10)C1 169 0.000000549 β 2.064241230
152 RY*(1)C2 170 0.001377105 β 1.075294307
153 RY*(2)C2 171 0.001020718 β 0.948707564
154 RY*(3)C2 172 0.000489612 β 0.982115070
155 RY*(4)C2 173 0.000124179 β 1.879152458
156 RY*(5)C2 174 0.000088379 β 1.223642398
157 RY*(6)C2 175 0.000053351 β 2.083223703
158 RY*(7)C2 176 0.000028348 β 2.205656986
159 RY*(8)C2 177 0.000000088 β 1.948602640
160 RY*(9)C2 178 0.000001769 β 3.962072854
161 RY*(10)C2 179 0.000000384 β 2.035102816
162 RY*(1)C3 180 0.001487835 β 1.086886658
163 RY*(2)C3 181 0.001196634 β 0.846643750
164 RY*(3)C3 182 0.000990777 β 1.033046229
165 RY*(4)C3 183 0.000126932 β 1.876600460
166 RY*(5)C3 184 0.000101902 β 1.298650065
167 RY*(6)C3 185 0.000061666 β 2.076543905
168 RY*(7)C3 186 0.000018540 β 2.217348322
169 RY*(8)C3 187 0.000000841 β 1.967959791
170 RY*(9)C3 188 0.000002122 β 4.061342194
171 RY*(10)C3 189 0.000000583 β 2.046455069
172 RY*(1)C4 190 0.001574054 β 0.931261148
173 RY*(2)C4 191 0.001054533 β 0.946276447
174 RY*(3)C4 192 0.000722940 β 1.019419035
175 RY*(4)C4 193 0.000136855 β 1.286194108
176 RY*(5)C4 194 0.000047781 β 2.173045243
177 RY*(6)C4 195 0.000020123 β 1.923075181
178 RY*(7)C4 196 0.000016306 β 2.217161420
179 RY*(8)C4 197 0.000002383 β 1.994114258
180 RY*(9)C4 198 0.000002246 β 3.990978751
181 RY*(10)C4 199 0.000001966 β 2.036315482
182 RY*(1)C5 200 0.001226505 β 1.153898441
183 RY*(2)C5 201 0.000619359 β 0.885495179
184 RY*(3)C5 202 0.000128243 β 1.819768538
185 RY*(4)C5 203 0.000098644 β 1.083466085
186 RY*(5)C5 204 0.000067864 β 1.467267341
187 RY*(6)C5 205 0.000040811 β 2.185779892
188 RY*(7)C5 206 0.000002471 β 3.937461066
189 RY*(8)C5 207 0.000004108 β 1.922062551
190 RY*(9)C5 208 0.000006103 β 1.581679445
191 RY*(10)C5 209 0.000005442 β 2.123267014
192 RY*(1)C6 210 0.001202706 β 0.846115212
193 RY*(2)C6 211 0.000234921 β 0.695275307
194 RY*(3)C6 212 0.000039165 β 1.217433956
195 RY*(4)C6 213 0.000010326 β 1.886114078
196 RY*(5)C6 214 0.000004949 β 1.053795962
197 RY*(6)C6 215 0.000004811 β 2.071952143
198 RY*(7)C6 216 0.000000097 β 3.911935032
199 RY*(8)C6 217 0.000000448 β 2.021712306
200 RY*(9)C6 218 0.000004158 β 1.986661018
201 RY*(10)C6 219 0.000001654 β 1.969522933
202 RY*(1)H7 220 0.000385122 β 0.648552891
203 RY*(1)H8 221 0.000441691 β 0.662533709
204 RY*(1)H9 222 0.000223247 β 0.656292592
205 RY*(1)H10 223 0.000564447 β 0.629046607
206 RY*(1)H11 224 0.000766783 β 0.679927134
207 RY*(1)H12 225 0.000574525 β 0.680333710
208 RY*(1)H13 226 0.000878634 β 0.682219134
209 RY*(1)H14 227 0.000825789 β 0.672322670
210 RY*(1)H15 228 0.000823263 β 0.670997563
211 RY*(1)H16 229 0.000825900 β 0.671728790
212 RY*(1)H17 230 0.000411924 β 0.651210323
213 RY*(1)H18 231 0.000545601 β 0.663339592
214 RY*(1)H19 232 0.000545781 β 0.663357204
215 BD*(1)C1-C2 0.003237823 β 0.402933473
216 BD*(1)C1-H17 0.002478659 β 0.463757396
217 BD*(1)C1-H18 0.004004384 β 0.458258241
218 BD*(1)C1-H19 0.004022075 β 0.457917867
219 BD*(1)C2-C3 0.006689708 β 0.406724877
220 BD*(1)C2-H15 0.007295679 β 0.458007349
221 BD*(1)C2-H16 0.007330098 β 0.457638189
222 BD*(1)C3-C4 0.005697307 β 0.403847452
223 BD*(1)C3-H13 0.007472006 β 0.454260845
224 BD*(1)C3-H14 0.007244027 β 0.459210755
225 BD*(1)C4-C5 0.005675592 β 0.471199241
226 BD*(1)C4-H11 0.006719156 β 0.450215731
227 BD*(1)C4-H12 0.004897049 β 0.443597654
228 BD*(1)C5-C6 0.002843847 β 0.468140396
229 BD*(1)C5-H10 0.006123348 β 0.498260202
230 BD*(1)C6-H7 0.002234048 β 0.460471441
231 BD*(1)C6-H8 0.002884776 β 0.453414753
232 BD*(1)C6-H9 0.000958871 β 0.447175323

Quote

ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON