WebMO Job Summary

147309: C6H13 1-hexyl radical alt, 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 C6H13(2)
Symmetry C1
Basis 6-31G(d)
UB3LYP Energy -236.412720574 Hartree
Dipole Moment 0.2345 Debye
Server class (148203)
CPU time 45.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 15.2877558 0.50994464310
b 1.1626200 0.03878082884
c 1.1196941 0.03734897494

Partial Charges

Atom Symbol Charge
1 C -0.441342  
2 C -0.247000  
3 C -0.247448  
4 C -0.252952  
5 C -0.260986  
6 C -0.309478  
7 H 0.138930  
8 H 0.138657  
9 H 0.141282  
10 H 0.138698  
11 H 0.134889  
12 H 0.128946  
13 H 0.126328  
14 H 0.126895  
15 H 0.130717  
16 H 0.130091  
17 H 0.141555  
18 H 0.141168  
19 H 0.141051  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 1 α -10.18324
2 - 1 α -10.18257
3 - 1 α -10.17724
4 - 1 α -10.17693
5 - 1 α -10.17556
6 - 1 α -10.17088
7 - 1 α -0.80196
8 - 1 α -0.76356
9 - 1 α -0.70203
10 - 1 α -0.62971
11 - 1 α -0.57683
12 - 1 α -0.57264
13 - 1 α -0.47406
14 - 1 α -0.44259
15 - 1 α -0.43172
16 - 1 α -0.41893
17 - 1 α -0.38905
18 - 1 α -0.38819
19 - 1 α -0.37307
20 - 1 α -0.34634
21 - 1 α -0.33504
22 - 1 α -0.32477
23 - 1 α -0.31963
24 - 1 α -0.31177
25 - 1 α -0.19481
26 - 0 α 0.09355
27 - 0 α 0.1118
28 - 0 α 0.12295
29 - 0 α 0.13129
30 - 0 α 0.13401
31 - 0 α 0.16207
32 - 0 α 0.1645
33 - 0 α 0.17542
34 - 0 α 0.18519
35 - 0 α 0.19496
36 - 0 α 0.19918
37 - 0 α 0.20435
38 - 0 α 0.21188
39 - 0 α 0.2323
40 - 0 α 0.2454
41 - 0 α 0.26877
42 - 0 α 0.2872
43 - 0 α 0.29835
44 - 0 α 0.49493
45 - 0 α 0.50343
46 - 0 α 0.51418
47 - 0 α 0.55109
48 - 0 α 0.55791
49 - 0 α 0.57541
50 - 0 α 0.59444
51 - 0 α 0.60447
52 - 0 α 0.62331
53 - 0 α 0.65085
54 - 0 α 0.65678
55 - 0 α 0.68729
56 - 0 α 0.72096
57 - 0 α 0.75688
58 - 0 α 0.76964
59 - 0 α 0.82014
60 - 0 α 0.8353
61 - 0 α 0.84789
62 - 0 α 0.85691
63 - 0 α 0.88565
64 - 0 α 0.90145
65 - 0 α 0.91518
66 - 0 α 0.91961
67 - 0 α 0.9325
68 - 0 α 0.94058
69 - 0 α 0.94914
70 - 0 α 0.95624
71 - 0 α 0.96901
72 - 0 α 0.97734
73 - 0 α 0.98606
74 - 0 α 1.0434
75 - 0 α 1.10307
76 - 0 α 1.18379
77 - 0 α 1.34488
78 - 0 α 1.39476
79 - 0 α 1.44188
80 - 0 α 1.47803
81 - 0 α 1.51171
82 - 0 α 1.57941
83 - 0 α 1.64458
84 - 0 α 1.72784
85 - 0 α 1.76188
86 - 0 α 1.85353
87 - 0 α 1.869
88 - 0 α 1.88598
89 - 0 α 1.9196
90 - 0 α 1.9379
91 - 0 α 1.95353
92 - 0 α 1.98136
93 - 0 α 1.99341
94 - 0 α 2.01986
95 - 0 α 2.05277
96 - 0 α 2.08617
97 - 0 α 2.15806
98 - 0 α 2.21206
99 - 0 α 2.24407
100 - 0 α 2.30164
101 - 0 α 2.3239
102 - 0 α 2.35915
103 - 0 α 2.4146
104 - 0 α 2.42898
105 - 0 α 2.48489
106 - 0 α 2.57755
107 - 0 α 2.62178
108 - 0 α 2.63818
109 - 0 α 2.77806
110 - 0 α 2.82768
111 - 0 α 4.09289
112 - 0 α 4.14814
113 - 0 α 4.2468
114 - 0 α 4.34778
115 - 0 α 4.44113
116 - 0 α 4.5579
117 - 1 β -10.18349
118 - 1 β -10.17725
119 - 1 β -10.17655
120 - 1 β -10.17553
121 - 1 β -10.17087
122 - 1 β -10.16939
123 - 1 β -0.7996
124 - 1 β -0.75751
125 - 1 β -0.69271
126 - 1 β -0.61869
127 - 1 β -0.57329
128 - 1 β -0.56322
129 - 1 β -0.47246
130 - 1 β -0.4385
131 - 1 β -0.42826
132 - 1 β -0.41552
133 - 1 β -0.38525
134 - 1 β -0.38336
135 - 1 β -0.36904
136 - 1 β -0.34371
137 - 1 β -0.33246
138 - 1 β -0.32391
139 - 1 β -0.31916
140 - 1 β -0.30974
141 - 0 β -0.03409
142 - 0 β 0.09384
143 - 0 β 0.11347
144 - 0 β 0.12384
145 - 0 β 0.13219
146 - 0 β 0.14391
147 - 0 β 0.1646
148 - 0 β 0.16632
149 - 0 β 0.17725
150 - 0 β 0.18675
151 - 0 β 0.19585
152 - 0 β 0.2003
153 - 0 β 0.20492
154 - 0 β 0.21585
155 - 0 β 0.23401
156 - 0 β 0.24688
157 - 0 β 0.27037
158 - 0 β 0.29013
159 - 0 β 0.30358
160 - 0 β 0.49661
161 - 0 β 0.5058
162 - 0 β 0.51679
163 - 0 β 0.55443
164 - 0 β 0.56932
165 - 0 β 0.59403
166 - 0 β 0.61174
167 - 0 β 0.6131
168 - 0 β 0.63705
169 - 0 β 0.65974
170 - 0 β 0.66762
171 - 0 β 0.6879
172 - 0 β 0.72385
173 - 0 β 0.76221
174 - 0 β 0.77209
175 - 0 β 0.82115
176 - 0 β 0.83987
177 - 0 β 0.84907
178 - 0 β 0.86123
179 - 0 β 0.88862
180 - 0 β 0.90215
181 - 0 β 0.91743
182 - 0 β 0.92544
183 - 0 β 0.93415
184 - 0 β 0.94221
185 - 0 β 0.95122
186 - 0 β 0.96097
187 - 0 β 0.97067
188 - 0 β 0.98648
189 - 0 β 0.98826
190 - 0 β 1.0468
191 - 0 β 1.11291
192 - 0 β 1.19043
193 - 0 β 1.34627
194 - 0 β 1.4022
195 - 0 β 1.44288
196 - 0 β 1.47857
197 - 0 β 1.51683
198 - 0 β 1.58096
199 - 0 β 1.67319
200 - 0 β 1.7538
201 - 0 β 1.7704
202 - 0 β 1.85786
203 - 0 β 1.88071
204 - 0 β 1.89248
205 - 0 β 1.92313
206 - 0 β 1.93962
207 - 0 β 1.96679
208 - 0 β 1.98452
209 - 0 β 2.00113
210 - 0 β 2.03935
211 - 0 β 2.05799
212 - 0 β 2.10591
213 - 0 β 2.17192
214 - 0 β 2.22309
215 - 0 β 2.24662
216 - 0 β 2.30736
217 - 0 β 2.32794
218 - 0 β 2.36278
219 - 0 β 2.41813
220 - 0 β 2.43167
221 - 0 β 2.49154
222 - 0 β 2.57891
223 - 0 β 2.62268
224 - 0 β 2.64509
225 - 0 β 2.78084
226 - 0 β 2.82966
227 - 0 β 4.10908
228 - 0 β 4.16016
229 - 0 β 4.25112
230 - 0 β 4.34928
231 - 0 β 4.44275
232 - 0 β 4.55883
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.33649  
2 C -0.22575  
3 C -0.22762  
4 C -0.23020  
5 C -0.24064  
6 C -0.67118  
7 H 0.10832  
8 H 0.10548  
9 H 0.09031  
10 H 0.11121  
11 H 0.11452  
12 H 0.11263  
13 H 0.11186  
14 H 0.11202  
15 H 0.11306  
16 H 0.11291  
17 H 0.11563  
18 H 0.11198  
19 H 0.11195  

Natural Population Analysis

Atom Symbol Charge
1 C -0.33627  
2 C -0.22591  
3 C -0.22626  
4 C -0.21711  
5 C -0.28676  
6 C 0.34795  
7 H 0.08007  
8 H 0.07744  
9 H 0.14614  
10 H 0.12483  
11 H 0.11443  
12 H 0.11196  
13 H 0.11173  
14 H 0.11209  
15 H 0.11318  
16 H 0.11292  
17 H 0.11566  
18 H 0.11197  
19 H 0.11194  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 0.999732905 - -10.041974013
2 C1 Val(2S) 0.550822177 - -0.247597931
3 C1 Ryd(3S) 0.000156027 - 1.273217599
4 C1 Ryd(4S) 0.000007106 - 4.240415357
5 C1 Val(2p) 0.563390005 - -0.063860021
6 C1 Ryd(3p) 0.000692112 - 0.620927216
7 C1 Val(2p) 0.600094141 - -0.068910287
8 C1 Ryd(3p) 0.000682263 - 0.645153092
9 C1 Val(2p) 0.618736461 - -0.071978024
10 C1 Ryd(3p) 0.000518166 - 0.650987064
11 C1 Ryd(3d) 0.000445506 - 2.227589895
12 C1 Ryd(3d) 0.000079301 - 1.833688960
13 C1 Ryd(3d) 0.000588753 - 2.192042467
14 C1 Ryd(3d) 0.000215304 - 1.944985852
15 C1 Ryd(3d) 0.000329546 - 2.108900622
16 C2 Cor(1S) 0.999676829 - -10.042730563
17 C2 Val(2S) 0.517421713 - -0.226574974
18 C2 Ryd(3S) 0.000414736 - 1.389676826
19 C2 Ryd(4S) 0.000010232 - 4.298053949
20 C2 Val(2p) 0.514904835 - -0.056734671
21 C2 Ryd(3p) 0.000853106 - 0.688503303
22 C2 Val(2p) 0.571244873 - -0.063855041
23 C2 Ryd(3p) 0.000574295 - 0.641889050
24 C2 Val(2p) 0.617544872 - -0.069534137
25 C2 Ryd(3p) 0.001334334 - 0.802458459
26 C2 Ryd(3d) 0.000334128 - 2.292798860
27 C2 Ryd(3d) 0.000128252 - 1.883721463
28 C2 Ryd(3d) 0.000707216 - 2.214510718
29 C2 Ryd(3d) 0.000304083 - 2.015461590
30 C2 Ryd(3d) 0.000296886 - 2.134109341
31 C3 Cor(1S) 0.999665663 - -10.038843226
32 C3 Val(2S) 0.515612037 - -0.223086553
33 C3 Ryd(3S) 0.000477812 - 1.412557961
34 C3 Ryd(4S) 0.000011113 - 4.294392632
35 C3 Val(2p) 0.517132352 - -0.056524789
36 C3 Ryd(3p) 0.001134609 - 0.751399579
37 C3 Val(2p) 0.572384484 - -0.064547596
38 C3 Ryd(3p) 0.000734112 - 0.679030980
39 C3 Val(2p) 0.617269774 - -0.071257137
40 C3 Ryd(3p) 0.001420800 - 0.842677048
41 C3 Ryd(3d) 0.000332950 - 2.302807469
42 C3 Ryd(3d) 0.000127584 - 1.893350077
43 C3 Ryd(3d) 0.000719176 - 2.213901139
44 C3 Ryd(3d) 0.000309853 - 2.025687678
45 C3 Ryd(3d) 0.000284937 - 2.146217917
46 C4 Cor(1S) 0.999666368 - -10.041031776
47 C4 Val(2S) 0.518028638 - -0.224054996
48 C4 Ryd(3S) 0.000463448 - 1.407137214
49 C4 Ryd(4S) 0.000010889 - 4.290431175
50 C4 Val(2p) 0.514655587 - -0.057537748
51 C4 Ryd(3p) 0.001213591 - 0.734418729
52 C4 Val(2p) 0.572686659 - -0.064848594
53 C4 Ryd(3p) 0.000820312 - 0.673977018
54 C4 Val(2p) 0.619514372 - -0.071567089
55 C4 Ryd(3p) 0.001361607 - 0.835789971
56 C4 Ryd(3d) 0.000346798 - 2.296508871
57 C4 Ryd(3d) 0.000129438 - 1.891968090
58 C4 Ryd(3d) 0.000712247 - 2.213975528
59 C4 Ryd(3d) 0.000298971 - 2.022513424
60 C4 Ryd(3d) 0.000289166 - 2.147118562
61 C5 Cor(1S) 0.999668953 - -10.047820581
62 C5 Val(2S) 0.521059045 - -0.235992328
63 C5 Ryd(3S) 0.000536161 - 1.360943012
64 C5 Ryd(4S) 0.000010237 - 4.303684277
65 C5 Val(2p) 0.524632361 - -0.068731736
66 C5 Ryd(3p) 0.001257974 - 0.693803448
67 C5 Val(2p) 0.575761412 - -0.072294727
68 C5 Ryd(3p) 0.000798116 - 0.655577571
69 C5 Val(2p) 0.613595848 - -0.077689638
70 C5 Ryd(3p) 0.001134385 - 0.803890609
71 C5 Ryd(3d) 0.000348500 - 2.302435951
72 C5 Ryd(3d) 0.000343991 - 1.884394792
73 C5 Ryd(3d) 0.000863527 - 2.209631836
74 C5 Ryd(3d) 0.000353268 - 2.033630993
75 C5 Ryd(3d) 0.000276382 - 2.139706331
76 C6 Cor(1S) 0.999740292 - -10.066621308
77 C6 Val(2S) 0.572284426 - -0.286784239
78 C6 Ryd(3S) 0.000256460 - 0.918529060
79 C6 Ryd(4S) 0.000008188 - 4.126853608
80 C6 Val(2p) 0.557930188 - -0.036294590
81 C6 Ryd(3p) 0.001193491 - 0.661883707
82 C6 Val(2p) 0.639054927 - -0.059308531
83 C6 Ryd(3p) 0.001575975 - 0.728558607
84 C6 Val(2p) 0.894025597 - -0.164172959
85 C6 Ryd(3p) 0.004058998 - 0.618480575
86 C6 Ryd(3d) 0.000340393 - 2.173359899
87 C6 Ryd(3d) 0.000124685 - 1.907884693
88 C6 Ryd(3d) 0.000190080 - 1.934956308
89 C6 Ryd(3d) 0.000365816 - 2.127694275
90 C6 Ryd(3d) 0.000032510 - 1.917723746
91 H7 Val(1S) 0.391384659 - 0.088198022
92 H7 Ryd(2S) 0.000291360 - 0.615365166
93 H8 Val(1S) 0.394136240 - 0.084021543
94 H8 Ryd(2S) 0.000382514 - 0.634072481
95 H9 Val(1S) 0.408235351 - 0.071396830
96 H9 Ryd(2S) 0.001457972 - 0.675158259
97 H10 Val(1S) 0.387888421 - 0.088588619
98 H10 Ryd(2S) 0.000897227 - 0.662962804
99 H11 Val(1S) 0.384375047 - 0.096188977
100 H11 Ryd(2S) 0.001107333 - 0.673302669
101 H12 Val(1S) 0.386476885 - 0.090309809
102 H12 Ryd(2S) 0.000890419 - 0.682664574
103 H13 Val(1S) 0.387227452 - 0.089828404
104 H13 Ryd(2S) 0.000916650 - 0.682813378
105 H14 Val(1S) 0.387099553 - 0.090222618
106 H14 Ryd(2S) 0.000880920 - 0.681673032
107 H15 Val(1S) 0.386116757 - 0.093881635
108 H15 Ryd(2S) 0.000821469 - 0.672179087
109 H16 Val(1S) 0.386271572 - 0.093506865
110 H16 Ryd(2S) 0.000820145 - 0.672164503
111 H17 Val(1S) 0.383958194 - 0.094975931
112 H17 Ryd(2S) 0.000412972 - 0.650951881
113 H18 Val(1S) 0.387472956 - 0.090188004
114 H18 Ryd(2S) 0.000545699 - 0.663824038
115 H19 Val(1S) 0.387507629 - 0.090127170
116 H19 Ryd(2S) 0.000546908 - 0.663784996

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.48%)p2.51(71.48%)d0.00(0.04%) 0.496907487 α -0.086450943
2 BD(1)C2(C1) 2s(27.13%)p2.69(72.83%)d0.00(0.04%) 0.501794100 α -0.090251524
3 BD(1)C1(H17) 1s(24.04%)p3.16(75.90%)d0.00(0.06%) 0.613787736 α -0.116037220
4 BD(1)H17(C1) 17s(100.00%) 0.383958152 α 0.095163288
5 BD(1)C1(H18) 1s(23.74%)p3.21(76.20%)d0.00(0.06%) 0.612105010 α -0.117034500
6 BD(1)H18(C1) 18s(100.00%) 0.387472365 α 0.090904648
7 BD(1)C1(H19) 1s(23.74%)p3.21(76.20%)d0.00(0.06%) 0.612075785 α -0.117035506
8 BD(1)H19(C1) 19s(100.00%) 0.387507038 α 0.090843479
9 BD(1)C2(C3) 2s(27.42%)p2.65(72.54%)d0.00(0.04%) 0.497411628 α -0.084122094
10 BD(1)C3(C2) 3s(27.54%)p2.63(72.42%)d0.00(0.04%) 0.501748029 α -0.086534927
11 BD(1)C2(H15) 2s(22.75%)p3.39(77.18%)d0.00(0.07%) 0.611912622 α -0.112756403
12 BD(1)H15(C2) 15s(100.00%) 0.386114078 α 0.095406011
13 BD(1)C2(H16) 2s(22.73%)p3.40(77.20%)d0.00(0.07%) 0.611744525 α -0.112760004
14 BD(1)H16(C2) 16s(100.00%) 0.386268925 α 0.095027156
15 BD(1)C3(C4) 3s(27.51%)p2.63(72.45%)d0.00(0.04%) 0.499416356 α -0.084104606
16 BD(1)C4(C3) 4s(27.55%)p2.63(72.41%)d0.00(0.04%) 0.499203236 α -0.083842786
17 BD(1)C3(H13) 3s(22.48%)p3.44(77.45%)d0.00(0.07%) 0.611407675 α -0.114550025
18 BD(1)H13(C3) 13s(100.00%) 0.387223762 α 0.091706048
19 BD(1)C3(H14) 3s(22.50%)p3.44(77.43%)d0.00(0.07%) 0.611379483 α -0.114409321
20 BD(1)H14(C3) 14s(100.00%) 0.387096153 α 0.091971763
21 BD(1)C4(C5) 4s(27.24%)p2.67(72.72%)d0.00(0.04%) 0.501009925 α -0.088657515
22 BD(1)C5(C4) 5s(27.66%)p2.61(72.30%)d0.00(0.04%) 0.501147045 α -0.090507622
23 BD(1)C4(H11) 4s(22.70%)p3.40(77.23%)d0.00(0.07%) 0.614369176 α -0.114460441
24 BD(1)H11(C4) 11s(100.00%) 0.384369834 α 0.098104234
25 BD(1)C4(H12) 4s(22.55%)p3.43(77.38%)d0.00(0.07%) 0.611877124 α -0.114880545
26 BD(1)H12(C4) 12s(100.00%) 0.386473348 α 0.092104841
27 BD(1)C5(C6) 5s(27.27%)p2.67(72.70%)d0.00(0.04%) 0.514895549 α -0.103593666
28 BD(1)C6(C5) 6s(35.99%)p1.78(63.97%)d0.00(0.03%) 0.484358369 α -0.077635212
29 BD(1)C5(H9) 5s(22.14%)p3.51(77.78%)d0.00(0.08%) 0.607201286 α -0.122580540
30 BD(1)H9(C5) 9s(100.00%) 0.408228632 α 0.071989384
31 BD(1)C5(H10) 5s(22.97%)p3.35(76.96%)d0.00(0.07%) 0.613667734 α -0.120465523
32 BD(1)H10(C5) 10s(100.00%) 0.387884164 α 0.089784146
33 BD(1)C6(H7) 6s(31.75%)p2.15(68.19%)d0.00(0.05%) 0.606861559 α -0.126255380
34 BD(1)H7(C6) 7s(100.00%) 0.391391504 α 0.091392998
35 BD(1)C6(H8) 6s(31.41%)p2.18(68.54%)d0.00(0.05%) 0.605404954 α -0.126981460
36 BD(1)H8(C6) 8s(100.00%) 0.394141533 α 0.087496702
37 CR(1)C1 s(100.00%)p0.00(0.00%) 0.999732918 α -10.041730396
38 CR(1)C2 s(100.00%)p0.00(0.00%) 0.999676699 α -10.042549650
39 CR(1)C3 s(100.00%)p0.00(0.00%) 0.999665523 α -10.038653996
40 CR(1)C4 s(100.00%)p0.00(0.00%) 0.999666209 α -10.040839082
41 CR(1)C5 s(100.00%)p0.00(0.00%) 0.999668740 α -10.047674267
42 CR(1)C6 s(100.00%)p0.00(0.00%) 0.999740972 α -10.066640042
43 LP(1)C6 s(0.84%)p99.99(99.16%)d0.00(0.00%) 0.972025121 α -0.200953930
44 RY*(1)C1 s(1.82%)p46.48(84.74%)d7.37(13.44%) 0.001010398 α 0.940626004
45 RY*(2)C1 s(0.00%)p1.00(76.49%)d0.31(23.51%) 0.000661885 α 1.017962453
46 RY*(3)C1 s(13.38%)p6.42(85.88%)d0.06(0.74%) 0.000132822 α 0.669500822
47 RY*(4)C1 s(77.72%)p0.15(11.79%)d0.13(10.49%) 0.000064459 α 1.488664661
48 RY*(5)C1 s(97.82%)p0.02(2.18%)d0.00(0.01%) 0.000000177 α 3.971661879
49 RY*(6)C1 s(3.12%)p1.97(6.17%)d29.03(90.71%) 0.000002726 α 2.080690968
50 RY*(7)C1 s(0.01%)p99.99(11.90%)d99.99(88.08%) 0.000002429 α 1.732000645
51 RY*(8)C1 s(0.03%)p99.99(11.45%)d99.99(88.52%) 0.000000748 α 1.928314594
52 RY*(9)C1 s(6.08%)p1.45(8.79%)d14.01(85.13%) 0.000004630 α 1.823989172
53 RY*(10)C1 s(0.02%)p52.04(0.84%)d99.99(99.15%) 0.000000562 α 2.068465213
54 RY*(1)C2 s(0.00%)p1.00(86.80%)d0.15(13.20%) 0.001390342 α 1.073866660
55 RY*(2)C2 s(7.01%)p11.66(81.79%)d1.60(11.20%) 0.001024651 α 0.954200128
56 RY*(3)C2 s(4.68%)p16.05(75.13%)d4.31(20.18%) 0.000490035 α 0.973693223
57 RY*(4)C2 s(0.02%)p0.53(0.01%)d99.99(99.98%) 0.000125427 α 1.880264036
58 RY*(5)C2 s(70.09%)p0.34(23.96%)d0.08(5.95%) 0.000096003 α 1.225986582
59 RY*(6)C2 s(24.74%)p0.44(10.96%)d2.60(64.29%) 0.000052914 α 2.082003584
60 RY*(7)C2 s(2.75%)p2.19(6.02%)d33.15(91.23%) 0.000028518 α 2.207666509
61 RY*(8)C2 s(0.02%)p99.99(13.07%)d99.99(86.91%) 0.000000897 α 1.948654172
62 RY*(9)C2 s(89.66%)p0.03(2.25%)d0.09(8.09%) 0.000001658 α 3.961733321
63 RY*(10)C2 s(0.99%)p0.27(0.27%)d99.99(98.74%) 0.000000373 α 2.036125635
64 RY*(1)C3 s(0.00%)p1.00(87.56%)d0.14(12.43%) 0.001535714 α 1.099669172
65 RY*(2)C3 s(0.99%)p95.06(94.33%)d4.72(4.68%) 0.001186075 α 0.852183773
66 RY*(3)C3 s(16.57%)p4.07(67.49%)d0.96(15.94%) 0.000959711 α 1.049957445
67 RY*(4)C3 s(1.50%)p0.31(0.46%)d65.57(98.05%) 0.000125371 α 1.877883388
68 RY*(5)C3 s(78.58%)p0.24(19.02%)d0.03(2.40%) 0.000104384 α 1.283076122
69 RY*(6)C3 s(8.11%)p1.58(12.80%)d9.76(79.09%) 0.000066963 α 2.077771717
70 RY*(7)C3 s(0.06%)p74.51(4.56%)d99.99(95.38%) 0.000017992 α 2.212271058
71 RY*(8)C3 s(0.08%)p99.99(12.35%)d99.99(87.57%) 0.000000568 α 1.961611305
72 RY*(9)C3 s(93.50%)p0.02(1.44%)d0.05(5.06%) 0.000002500 α 4.084817654
73 RY*(10)C3 s(0.57%)p0.45(0.25%)d99.99(99.18%) 0.000000912 α 2.046774420
74 RY*(1)C4 s(0.02%)p99.99(87.33%)d99.99(12.65%) 0.001453918 α 1.095329911
75 RY*(2)C4 s(1.19%)p79.53(94.50%)d3.63(4.31%) 0.001260464 α 0.809492227
76 RY*(3)C4 s(11.70%)p6.30(73.73%)d1.25(14.58%) 0.000967045 α 1.003816060
77 RY*(4)C4 s(67.90%)p0.28(19.23%)d0.19(12.86%) 0.000171031 α 1.338194338
78 RY*(5)C4 s(0.95%)p0.36(0.34%)d99.99(98.71%) 0.000122846 α 1.880708252
79 RY*(6)C4 s(19.97%)p0.25(5.08%)d3.75(74.95%) 0.000063126 α 2.153981029
80 RY*(7)C4 s(3.44%)p2.01(6.91%)d26.03(89.65%) 0.000024476 α 2.135740707
81 RY*(8)C4 s(1.15%)p10.20(11.70%)d76.02(87.16%) 0.000006703 α 1.980454484
82 RY*(9)C4 s(93.15%)p0.01(1.25%)d0.06(5.60%) 0.000002198 α 4.052912939
83 RY*(10)C4 s(0.49%)p0.39(0.19%)d99.99(99.31%) 0.000000613 α 2.046848801
84 RY*(1)C5 s(0.01%)p1.00(87.91%)d0.14(12.08%) 0.001624251 α 1.024779332
85 RY*(2)C5 s(4.53%)p17.79(80.56%)d3.29(14.92%) 0.001120870 α 0.967937641
86 RY*(3)C5 s(6.13%)p5.88(36.03%)d9.44(57.84%) 0.000662806 α 1.587714258
87 RY*(4)C5 s(0.55%)p93.29(51.01%)d88.61(48.45%) 0.000459909 α 1.239051675
88 RY*(5)C5 s(77.80%)p0.10(7.95%)d0.18(14.25%) 0.000116249 α 1.387299684
89 RY*(6)C5 s(22.92%)p0.32(7.23%)d3.05(69.85%) 0.000041180 α 2.254538539
90 RY*(7)C5 s(0.68%)p21.56(14.67%)d99.99(84.65%) 0.000029410 α 1.919037825
91 RY*(8)C5 s(1.50%)p8.02(11.99%)d57.85(86.51%) 0.000002206 α 2.021112261
92 RY*(9)C5 s(85.29%)p0.03(2.86%)d0.14(11.85%) 0.000001882 α 3.903523711
93 RY*(10)C5 s(0.55%)p0.11(0.06%)d99.99(99.39%) 0.000001041 α 2.064996501
94 RY*(1)C6 s(1.20%)p76.50(91.80%)d5.84(7.00%) 0.001710711 α 0.654724060
95 RY*(2)C6 s(1.36%)p60.30(81.93%)d12.30(16.71%) 0.000867610 α 1.168628196
96 RY*(3)C6 s(17.62%)p4.63(81.49%)d0.05(0.89%) 0.000122308 α 0.675506536
97 RY*(4)C6 s(76.38%)p0.21(16.35%)d0.10(7.26%) 0.000076629 α 1.025805695
98 RY*(5)C6 s(97.77%)p0.02(1.90%)d0.00(0.33%) 0.000000075 α 3.979597403
99 RY*(6)C6 s(1.13%)p5.16(5.83%)d82.34(93.04%) 0.000004198 α 2.050236931
100 RY*(7)C6 s(0.14%)p38.07(5.50%)d99.99(94.35%) 0.000002109 α 1.838601271
101 RY*(8)C6 s(1.48%)p3.51(5.20%)d63.06(93.32%) 0.000002321 α 1.873636771
102 RY*(9)C6 s(1.94%)p5.01(9.71%)d45.61(88.35%) 0.000004331 α 1.916937069
103 RY*(10)C6 s(0.98%)p0.43(0.42%)d99.99(98.60%) 0.000000759 α 1.917534943
104 RY*(1)H7 s(100.00%) 0.000284515 α 0.612170191
105 RY*(1)H8 s(100.00%) 0.000377222 α 0.630597321
106 RY*(1)H9 s(100.00%) 0.001464692 α 0.674565705
107 RY*(1)H10 s(100.00%) 0.000901483 α 0.661767277
108 RY*(1)H11 s(100.00%) 0.001112545 α 0.671387412
109 RY*(1)H12 s(100.00%) 0.000893956 α 0.680869541
110 RY*(1)H13 s(100.00%) 0.000920340 α 0.680935734
111 RY*(1)H14 s(100.00%) 0.000884320 α 0.679923887
112 RY*(1)H15 s(100.00%) 0.000824147 α 0.670654711
113 RY*(1)H16 s(100.00%) 0.000822792 α 0.670644211
114 RY*(1)H17 s(100.00%) 0.000413014 α 0.650764524
115 RY*(1)H18 s(100.00%) 0.000546290 α 0.663107394
116 RY*(1)H19 s(100.00%) 0.000547500 α 0.663068687
117 BD(1)C1(C2) 1s(28.48%)p2.51(71.48%)d0.00(0.04%) 0.496707720 β -0.086375023
118 BD(1)C2(C1) 2s(27.13%)p2.69(72.83%)d0.00(0.04%) 0.501843856 β -0.090280781
119 BD(1)C1(H17) 1s(24.04%)p3.16(75.90%)d0.00(0.06%) 0.613787786 β -0.116034062
120 BD(1)H17(C1) 17s(100.00%) 0.383932915 β 0.095180289
121 BD(1)C1(H18) 1s(23.74%)p3.21(76.20%)d0.00(0.06%) 0.612093511 β -0.117022581
122 BD(1)H18(C1) 18s(100.00%) 0.387482426 β 0.090899956
123 BD(1)C1(H19) 1s(23.74%)p3.21(76.20%)d0.00(0.06%) 0.612066310 β -0.117026242
124 BD(1)H19(C1) 19s(100.00%) 0.387517535 β 0.090839392
125 BD(1)C2(C3) 2s(27.42%)p2.65(72.54%)d0.00(0.04%) 0.497485404 β -0.084139346
126 BD(1)C3(C2) 3s(27.54%)p2.63(72.42%)d0.00(0.04%) 0.501547288 β -0.086365698
127 BD(1)C2(H15) 2s(22.75%)p3.39(77.18%)d0.00(0.07%) 0.611946913 β -0.112741513
128 BD(1)H15(C2) 15s(100.00%) 0.386003150 β 0.095460539
129 BD(1)C2(H16) 2s(22.73%)p3.40(77.20%)d0.00(0.07%) 0.611754146 β -0.112769280
130 BD(1)H16(C2) 16s(100.00%) 0.386259880 β 0.095036832
131 BD(1)C3(C4) 3s(27.51%)p2.63(72.45%)d0.00(0.04%) 0.498871775 β -0.083877681
132 BD(1)C4(C3) 4s(27.55%)p2.63(72.41%)d0.00(0.04%) 0.499067391 β -0.083776462
133 BD(1)C3(H13) 3s(22.48%)p3.44(77.45%)d0.00(0.07%) 0.610902079 β -0.114347274
134 BD(1)H13(C3) 13s(100.00%) 0.387382021 β 0.091486060
135 BD(1)C3(H14) 3s(22.50%)p3.44(77.43%)d0.00(0.07%) 0.611314962 β -0.114285415
136 BD(1)H14(C3) 14s(100.00%) 0.387029316 β 0.091959894
137 BD(1)C4(C5) 4s(27.24%)p2.67(72.72%)d0.00(0.04%) 0.490304998 β -0.084788210
138 BD(1)C5(C4) 5s(27.66%)p2.61(72.30%)d0.00(0.04%) 0.504945125 β -0.092221534
139 BD(1)C4(H11) 4s(22.70%)p3.40(77.23%)d0.00(0.07%) 0.613225481 β -0.113976990
140 BD(1)H11(C4) 11s(100.00%) 0.384765196 β 0.097659265
141 BD(1)C4(H12) 4s(22.55%)p3.43(77.38%)d0.00(0.07%) 0.610916527 β -0.114157199
142 BD(1)H12(C4) 12s(100.00%) 0.387163833 β 0.091696103
143 BD(1)C5(C6) 5s(27.27%)p2.67(72.70%)d0.00(0.04%) 0.540576721 β -0.111283580
144 BD(1)C6(C5) 6s(35.99%)p1.78(63.97%)d0.00(0.03%) 0.457960431 β -0.031522677
145 BD(1)C5(H9) 5s(22.14%)p3.51(77.78%)d0.00(0.08%) 0.620387961 β -0.125105048
146 BD(1)H9(C5) 9s(100.00%) 0.353283709 β 0.097630953
147 BD(1)C5(H10) 5s(22.97%)p3.35(76.96%)d0.00(0.07%) 0.617876864 β -0.121659141
148 BD(1)H10(C5) 10s(100.00%) 0.374442196 β 0.096071828
149 BD(1)C6(H7) 6s(31.75%)p2.15(68.19%)d0.00(0.05%) 0.578789396 β -0.081794124
150 BD(1)H7(C6) 7s(100.00%) 0.419643909 β 0.078290699
151 BD(1)C6(H8) 6s(31.41%)p2.18(68.54%)d0.00(0.05%) 0.577414993 β -0.082674901
152 BD(1)H8(C6) 8s(100.00%) 0.422168987 β 0.074697360
153 CR(1)C1 s(100.00%)p0.00(0.00%) 0.999732796 β -10.041723168
154 CR(1)C2 s(100.00%)p0.00(0.00%) 0.999676487 β -10.042547895
155 CR(1)C3 s(100.00%)p0.00(0.00%) 0.999665205 β -10.038632671
156 CR(1)C4 s(100.00%)p0.00(0.00%) 0.999662830 β -10.040428148
157 CR(1)C5 s(100.00%)p0.00(0.00%) 0.999671626 β -10.048465966
158 CR(1)C6 s(100.00%)p0.00(0.00%) 0.999730406 β -10.054175198
159 LP(1)C6 s(0.84%)p99.99(99.16%)d0.00(0.00%) 0.037053381 β 0.014524016
160 RY*(1)C1 s(1.82%)p46.48(84.74%)d7.37(13.44%) 0.001009744 β 0.940596005
161 RY*(2)C1 s(0.00%)p1.00(76.49%)d0.31(23.51%) 0.000661809 β 1.018303425
162 RY*(3)C1 s(13.38%)p6.42(85.88%)d0.06(0.74%) 0.000132231 β 0.668816670
163 RY*(4)C1 s(77.72%)p0.15(11.79%)d0.13(10.49%) 0.000064424 β 1.489299043
164 RY*(5)C1 s(97.82%)p0.02(2.18%)d0.00(0.01%) 0.000000177 β 3.971705800
165 RY*(6)C1 s(3.12%)p1.97(6.17%)d29.03(90.71%) 0.000002664 β 2.080692777
166 RY*(7)C1 s(0.01%)p99.99(11.90%)d99.99(88.08%) 0.000002363 β 1.731891598
167 RY*(8)C1 s(0.03%)p99.99(11.45%)d99.99(88.52%) 0.000000624 β 1.928132283
168 RY*(9)C1 s(6.08%)p1.45(8.79%)d14.01(85.13%) 0.000004614 β 1.824085673
169 RY*(10)C1 s(0.02%)p52.04(0.84%)d99.99(99.15%) 0.000000562 β 2.068479991
170 RY*(1)C2 s(0.00%)p1.00(86.80%)d0.15(13.20%) 0.001390415 β 1.074287481
171 RY*(2)C2 s(7.01%)p11.66(81.79%)d1.60(11.20%) 0.001021470 β 0.952361066
172 RY*(3)C2 s(4.68%)p16.05(75.13%)d4.31(20.18%) 0.000489957 β 0.974231040
173 RY*(4)C2 s(0.02%)p0.53(0.01%)d99.99(99.98%) 0.000125147 β 1.880427624
174 RY*(5)C2 s(70.09%)p0.34(23.96%)d0.08(5.95%) 0.000094688 β 1.227745366
175 RY*(6)C2 s(24.74%)p0.44(10.96%)d2.60(64.29%) 0.000052817 β 2.083482512
176 RY*(7)C2 s(2.75%)p2.19(6.02%)d33.15(91.23%) 0.000027994 β 2.207094558
177 RY*(8)C2 s(0.02%)p99.99(13.07%)d99.99(86.91%) 0.000000125 β 1.947905955
178 RY*(9)C2 s(89.66%)p0.03(2.25%)d0.09(8.09%) 0.000001657 β 3.960150893
179 RY*(10)C2 s(0.99%)p0.27(0.27%)d99.99(98.74%) 0.000000374 β 2.036577824
180 RY*(1)C3 s(0.00%)p1.00(87.56%)d0.14(12.43%) 0.001526071 β 1.102330421
181 RY*(2)C3 s(0.99%)p95.06(94.33%)d4.72(4.68%) 0.001167569 β 0.858942299
182 RY*(3)C3 s(16.57%)p4.07(67.49%)d0.96(15.94%) 0.000947710 β 1.047464476
183 RY*(4)C3 s(1.50%)p0.31(0.46%)d65.57(98.05%) 0.000124391 β 1.889093014
184 RY*(5)C3 s(78.58%)p0.24(19.02%)d0.03(2.40%) 0.000101765 β 1.290560541
185 RY*(6)C3 s(8.11%)p1.58(12.80%)d9.76(79.09%) 0.000066419 β 2.058062868
186 RY*(7)C3 s(0.06%)p74.51(4.56%)d99.99(95.38%) 0.000017980 β 2.210815013
187 RY*(8)C3 s(0.08%)p99.99(12.35%)d99.99(87.57%) 0.000000080 β 1.960104411
188 RY*(9)C3 s(93.50%)p0.02(1.44%)d0.05(5.06%) 0.000002528 β 4.084130577
189 RY*(10)C3 s(0.57%)p0.45(0.25%)d99.99(99.18%) 0.000000535 β 2.045516389
190 RY*(1)C4 s(0.02%)p99.99(87.33%)d99.99(12.65%) 0.001497815 β 1.089509523
191 RY*(2)C4 s(1.19%)p79.53(94.50%)d3.63(4.31%) 0.001164018 β 0.829222115
192 RY*(3)C4 s(11.70%)p6.30(73.73%)d1.25(14.58%) 0.000960161 β 1.030589894
193 RY*(4)C4 s(67.90%)p0.28(19.23%)d0.19(12.86%) 0.000127674 β 1.859489665
194 RY*(5)C4 s(0.95%)p0.36(0.34%)d99.99(98.71%) 0.000095671 β 1.310800768
195 RY*(6)C4 s(19.97%)p0.25(5.08%)d3.75(74.95%) 0.000061459 β 2.101734954
196 RY*(7)C4 s(3.44%)p2.01(6.91%)d26.03(89.65%) 0.000017970 β 2.208195901
197 RY*(8)C4 s(1.15%)p10.20(11.70%)d76.02(87.16%) 0.000000612 β 1.967355935
198 RY*(9)C4 s(93.15%)p0.01(1.25%)d0.06(5.60%) 0.000002090 β 4.058862145
199 RY*(10)C4 s(0.49%)p0.39(0.19%)d99.99(99.31%) 0.000000460 β 2.049107278
200 RY*(1)C5 s(0.01%)p1.00(87.91%)d0.14(12.08%) 0.001438010 β 0.958153736
201 RY*(2)C5 s(4.53%)p17.79(80.56%)d3.29(14.92%) 0.001128411 β 0.915403045
202 RY*(3)C5 s(6.13%)p5.88(36.03%)d9.44(57.84%) 0.000512554 β 1.006207499
203 RY*(4)C5 s(0.55%)p93.29(51.01%)d88.61(48.45%) 0.000142239 β 1.308718631
204 RY*(5)C5 s(77.80%)p0.10(7.95%)d0.18(14.25%) 0.000030978 β 1.871530467
205 RY*(6)C5 s(22.92%)p0.32(7.23%)d3.05(69.85%) 0.000038002 β 2.228701680
206 RY*(7)C5 s(0.68%)p21.56(14.67%)d99.99(84.65%) 0.000002525 β 3.826857491
207 RY*(8)C5 s(1.50%)p8.02(11.99%)d57.85(86.51%) 0.000000355 β 1.997270874
208 RY*(9)C5 s(85.29%)p0.03(2.86%)d0.14(11.85%) 0.000005932 β 2.192902518
209 RY*(10)C5 s(0.55%)p0.11(0.06%)d99.99(99.39%) 0.000002722 β 2.069860393
210 RY*(1)C6 s(1.20%)p76.50(91.80%)d5.84(7.00%) 0.000867678 β 1.177246983
211 RY*(2)C6 s(1.36%)p60.30(81.93%)d12.30(16.71%) 0.000132106 β 0.646022819
212 RY*(3)C6 s(17.62%)p4.63(81.49%)d0.05(0.89%) 0.000071229 β 1.055683014
213 RY*(4)C6 s(76.38%)p0.21(16.35%)d0.10(7.26%) 0.000000371 β 4.057801825
214 RY*(5)C6 s(97.77%)p0.02(1.90%)d0.00(0.33%) 0.000009962 β 0.708650030
215 RY*(6)C6 s(1.13%)p5.16(5.83%)d82.34(93.04%) 0.000004410 β 2.114324219
216 RY*(7)C6 s(0.14%)p38.07(5.50%)d99.99(94.35%) 0.000001647 β 1.901859684
217 RY*(8)C6 s(1.48%)p3.51(5.20%)d63.06(93.32%) 0.000005045 β 1.974799623
218 RY*(9)C6 s(1.94%)p5.01(9.71%)d45.61(88.35%) 0.000004585 β 1.845202846
219 RY*(10)C6 s(0.98%)p0.43(0.42%)d99.99(98.60%) 0.000003661 β 1.986250760
220 RY*(1)H7 s(100.00%) 0.000290048 β 0.614140487
221 RY*(1)H8 s(100.00%) 0.000387949 β 0.632399849
222 RY*(1)H9 s(100.00%) 0.000571714 β 0.676653202
223 RY*(1)H10 s(100.00%) 0.000724626 β 0.662589850
224 RY*(1)H11 s(100.00%) 0.000806694 β 0.670992440
225 RY*(1)H12 s(100.00%) 0.000877692 β 0.680978445
226 RY*(1)H13 s(100.00%) 0.000884604 β 0.681070696
227 RY*(1)H14 s(100.00%) 0.000885058 β 0.679983466
228 RY*(1)H15 s(100.00%) 0.000821374 β 0.670653904
229 RY*(1)H16 s(100.00%) 0.000821785 β 0.670641491
230 RY*(1)H17 s(100.00%) 0.000411623 β 0.650762265
231 RY*(1)H18 s(100.00%) 0.000546155 β 0.663108530
232 RY*(1)H19 s(100.00%) 0.000545983 β 0.663068905

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 465, 466 0.995410219 α -0.579085457
2 BD(1)C1-H17 467, 468 0.995252119 α -0.484223965
3 BD(1)C1-H18 469, 470 0.995554327 α -0.483603415
4 BD(1)C1-H19 471, 472 0.995559741 α -0.483617494
5 BD(1)C2-C3 473, 474 0.992534079 α -0.575638001
6 BD(1)C2-H15 475, 476 0.990742190 α -0.475374787
7 BD(1)C2-H16 477, 478 0.990734135 α -0.475407045
8 BD(1)C3-C4 479, 480 0.992281621 α -0.576935681
9 BD(1)C3-H13 481, 482 0.990730910 α -0.475141116
10 BD(1)C3-H14 483, 484 0.990685257 α -0.475049849
11 BD(1)C4-C5 485, 486 0.992786987 α -0.577814065
12 BD(1)C4-H11 487, 488 0.990660091 α -0.474986996
13 BD(1)C4-H12 489, 490 0.990549548 α -0.475959267
14 BD(1)C5-C6 491, 492 0.996373423 α -0.623234847
15 BD(1)C5-H9 493, 494 0.993994692 α -0.481240207
16 BD(1)C5-H10 495, 496 0.991351035 α -0.482146115
17 BD(1)C6-H7 497, 498 0.996225408 α -0.520760128
18 BD(1)C6-H8 499, 500 0.996266781 α -0.519849697
19 CR(1)C1 501 0.999732918 α -10.041730396
20 CR(1)C2 502 0.999676699 α -10.042549650
21 CR(1)C3 503 0.999665523 α -10.038653996
22 CR(1)C4 504 0.999666209 α -10.040839082
23 CR(1)C5 505 0.999668740 α -10.047674267
24 CR(1)C6 506 0.999740972 α -10.066640042
25 LP(1)C6 507 0.972025121 α -0.200953930
26 RY*(1)C1 508 0.001010398 α 0.940626004
27 RY*(2)C1 509 0.000661885 α 1.017962453
28 RY*(3)C1 510 0.000132822 α 0.669500822
29 RY*(4)C1 511 0.000064459 α 1.488664661
30 RY*(5)C1 512 0.000000177 α 3.971661879
31 RY*(6)C1 513 0.000002726 α 2.080690968
32 RY*(7)C1 514 0.000002429 α 1.732000645
33 RY*(8)C1 515 0.000000748 α 1.928314594
34 RY*(9)C1 516 0.000004630 α 1.823989172
35 RY*(10)C1 517 0.000000562 α 2.068465213
36 RY*(1)C2 518 0.001390342 α 1.073866660
37 RY*(2)C2 519 0.001024651 α 0.954200128
38 RY*(3)C2 520 0.000490035 α 0.973693223
39 RY*(4)C2 521 0.000125427 α 1.880264036
40 RY*(5)C2 522 0.000096003 α 1.225986582
41 RY*(6)C2 523 0.000052914 α 2.082003584
42 RY*(7)C2 524 0.000028518 α 2.207666509
43 RY*(8)C2 525 0.000000897 α 1.948654172
44 RY*(9)C2 526 0.000001658 α 3.961733321
45 RY*(10)C2 527 0.000000373 α 2.036125635
46 RY*(1)C3 528 0.001535714 α 1.099669172
47 RY*(2)C3 529 0.001186075 α 0.852183773
48 RY*(3)C3 530 0.000959711 α 1.049957445
49 RY*(4)C3 531 0.000125371 α 1.877883388
50 RY*(5)C3 532 0.000104384 α 1.283076122
51 RY*(6)C3 533 0.000066963 α 2.077771717
52 RY*(7)C3 534 0.000017992 α 2.212271058
53 RY*(8)C3 535 0.000000568 α 1.961611305
54 RY*(9)C3 536 0.000002500 α 4.084817654
55 RY*(10)C3 537 0.000000912 α 2.046774420
56 RY*(1)C4 538 0.001453918 α 1.095329911
57 RY*(2)C4 539 0.001260464 α 0.809492227
58 RY*(3)C4 540 0.000967045 α 1.003816060
59 RY*(4)C4 541 0.000171031 α 1.338194338
60 RY*(5)C4 542 0.000122846 α 1.880708252
61 RY*(6)C4 543 0.000063126 α 2.153981029
62 RY*(7)C4 544 0.000024476 α 2.135740707
63 RY*(8)C4 545 0.000006703 α 1.980454484
64 RY*(9)C4 546 0.000002198 α 4.052912939
65 RY*(10)C4 547 0.000000613 α 2.046848801
66 RY*(1)C5 548 0.001624251 α 1.024779332
67 RY*(2)C5 549 0.001120870 α 0.967937641
68 RY*(3)C5 550 0.000662806 α 1.587714258
69 RY*(4)C5 551 0.000459909 α 1.239051675
70 RY*(5)C5 552 0.000116249 α 1.387299684
71 RY*(6)C5 553 0.000041180 α 2.254538539
72 RY*(7)C5 554 0.000029410 α 1.919037825
73 RY*(8)C5 555 0.000002206 α 2.021112261
74 RY*(9)C5 556 0.000001882 α 3.903523711
75 RY*(10)C5 557 0.000001041 α 2.064996501
76 RY*(1)C6 558 0.001710711 α 0.654724060
77 RY*(2)C6 559 0.000867610 α 1.168628196
78 RY*(3)C6 560 0.000122308 α 0.675506536
79 RY*(4)C6 561 0.000076629 α 1.025805695
80 RY*(5)C6 562 0.000000075 α 3.979597403
81 RY*(6)C6 563 0.000004198 α 2.050236931
82 RY*(7)C6 564 0.000002109 α 1.838601271
83 RY*(8)C6 565 0.000002321 α 1.873636771
84 RY*(9)C6 566 0.000004331 α 1.916937069
85 RY*(10)C6 567 0.000000759 α 1.917534943
86 RY*(1)H7 568 0.000284515 α 0.612170191
87 RY*(1)H8 569 0.000377222 α 0.630597321
88 RY*(1)H9 570 0.001464692 α 0.674565705
89 RY*(1)H10 571 0.000901483 α 0.661767277
90 RY*(1)H11 572 0.001112545 α 0.671387412
91 RY*(1)H12 573 0.000893956 α 0.680869541
92 RY*(1)H13 574 0.000920340 α 0.680935734
93 RY*(1)H14 575 0.000884320 α 0.679923887
94 RY*(1)H15 576 0.000824147 α 0.670654711
95 RY*(1)H16 577 0.000822792 α 0.670644211
96 RY*(1)H17 578 0.000413014 α 0.650764524
97 RY*(1)H18 579 0.000546290 α 0.663107394
98 RY*(1)H19 580 0.000547500 α 0.663068687
99 BD*(1)C1-C2 0.003291367 α 0.402382990
100 BD*(1)C1-H17 0.002493769 α 0.463350033
101 BD*(1)C1-H18 0.004023048 α 0.457473563
102 BD*(1)C1-H19 0.004023082 α 0.457425467
103 BD*(1)C2-C3 0.006625577 α 0.404980980
104 BD*(1)C2-H15 0.007284510 α 0.458024395
105 BD*(1)C2-H16 0.007279314 α 0.457674197
106 BD*(1)C3-C4 0.006337970 α 0.408988288
107 BD*(1)C3-H13 0.007900526 α 0.452297140
108 BD*(1)C3-H14 0.007790379 α 0.452612291
109 BD*(1)C4-C5 0.009369983 α 0.398648928
110 BD*(1)C4-H11 0.008078919 α 0.458630790
111 BD*(1)C4-H12 0.007800924 α 0.453183564
112 BD*(1)C5-C6 0.002880495 α 0.442005969
113 BD*(1)C5-H9 0.021435225 α 0.430649051
114 BD*(1)C5-H10 0.010200864 α 0.451464739
115 BD*(1)C6-H7 0.002027654 α 0.485897746
116 BD*(1)C6-H8 0.003279706 α 0.480364940
117 BD(1)C1-C2 581, 582 0.995314833 β -0.579056902
118 BD(1)C1-H17 583, 584 0.995236188 β -0.484222800
119 BD(1)C1-H18 585, 586 0.995555510 β -0.483600284
120 BD(1)C1-H19 587, 588 0.995560458 β -0.483616665
121 BD(1)C2-C3 589, 590 0.992384612 β -0.575569814
122 BD(1)C2-H15 591, 592 0.990692980 β -0.475328000
123 BD(1)C2-H16 593, 594 0.990734011 β -0.475413473
124 BD(1)C3-C4 595, 596 0.992024166 β -0.577099714
125 BD(1)C3-H13 597, 598 0.990466437 β -0.475009654
126 BD(1)C3-H14 599, 600 0.990550510 β -0.474921470
127 BD(1)C4-C5 601, 602 0.989128003 β -0.575058285
128 BD(1)C4-H11 603, 604 0.990831918 β -0.475204784
129 BD(1)C4-H12 605, 606 0.990675719 β -0.475813214
130 BD(1)C5-C6 607, 608 0.995886970 β -0.606324704
131 BD(1)C5-H9 609, 610 0.968989263 β -0.470876290
132 BD(1)C5-H10 611, 612 0.985813109 β -0.479353560
133 BD(1)C6-H7 613, 614 0.996442526 β -0.502532304
134 BD(1)C6-H8 615, 616 0.996472751 β -0.501651033
135 CR(1)C1 617 0.999732796 β -10.041723168
136 CR(1)C2 618 0.999676487 β -10.042547895
137 CR(1)C3 619 0.999665205 β -10.038632671
138 CR(1)C4 620 0.999662830 β -10.040428148
139 CR(1)C5 621 0.999671626 β -10.048465966
140 CR(1)C6 622 0.999730406 β -10.054175198
141 LP(1)C6 623 0.037053381 β 0.014524016
142 RY*(1)C1 624 0.001009744 β 0.940596005
143 RY*(2)C1 625 0.000661809 β 1.018303425
144 RY*(3)C1 626 0.000132231 β 0.668816670
145 RY*(4)C1 627 0.000064424 β 1.489299043
146 RY*(5)C1 628 0.000000177 β 3.971705800
147 RY*(6)C1 629 0.000002664 β 2.080692777
148 RY*(7)C1 630 0.000002363 β 1.731891598
149 RY*(8)C1 631 0.000000624 β 1.928132283
150 RY*(9)C1 632 0.000004614 β 1.824085673
151 RY*(10)C1 633 0.000000562 β 2.068479991
152 RY*(1)C2 634 0.001390415 β 1.074287481
153 RY*(2)C2 635 0.001021470 β 0.952361066
154 RY*(3)C2 636 0.000489957 β 0.974231040
155 RY*(4)C2 637 0.000125147 β 1.880427624
156 RY*(5)C2 638 0.000094688 β 1.227745366
157 RY*(6)C2 639 0.000052817 β 2.083482512
158 RY*(7)C2 640 0.000027994 β 2.207094558
159 RY*(8)C2 641 0.000000125 β 1.947905955
160 RY*(9)C2 642 0.000001657 β 3.960150893
161 RY*(10)C2 643 0.000000374 β 2.036577824
162 RY*(1)C3 644 0.001526071 β 1.102330421
163 RY*(2)C3 645 0.001167569 β 0.858942299
164 RY*(3)C3 646 0.000947710 β 1.047464476
165 RY*(4)C3 647 0.000124391 β 1.889093014
166 RY*(5)C3 648 0.000101765 β 1.290560541
167 RY*(6)C3 649 0.000066419 β 2.058062868
168 RY*(7)C3 650 0.000017980 β 2.210815013
169 RY*(8)C3 651 0.000000080 β 1.960104411
170 RY*(9)C3 652 0.000002528 β 4.084130577
171 RY*(10)C3 653 0.000000535 β 2.045516389
172 RY*(1)C4 654 0.001497815 β 1.089509523
173 RY*(2)C4 655 0.001164018 β 0.829222115
174 RY*(3)C4 656 0.000960161 β 1.030589894
175 RY*(4)C4 657 0.000127674 β 1.859489665
176 RY*(5)C4 658 0.000095671 β 1.310800768
177 RY*(6)C4 659 0.000061459 β 2.101734954
178 RY*(7)C4 660 0.000017970 β 2.208195901
179 RY*(8)C4 661 0.000000612 β 1.967355935
180 RY*(9)C4 662 0.000002090 β 4.058862145
181 RY*(10)C4 663 0.000000460 β 2.049107278
182 RY*(1)C5 664 0.001438010 β 0.958153736
183 RY*(2)C5 665 0.001128411 β 0.915403045
184 RY*(3)C5 666 0.000512554 β 1.006207499
185 RY*(4)C5 667 0.000142239 β 1.308718631
186 RY*(5)C5 668 0.000030978 β 1.871530467
187 RY*(6)C5 669 0.000038002 β 2.228701680
188 RY*(7)C5 670 0.000002525 β 3.826857491
189 RY*(8)C5 671 0.000000355 β 1.997270874
190 RY*(9)C5 672 0.000005932 β 2.192902518
191 RY*(10)C5 673 0.000002722 β 2.069860393
192 RY*(1)C6 674 0.000867678 β 1.177246983
193 RY*(2)C6 675 0.000132106 β 0.646022819
194 RY*(3)C6 676 0.000071229 β 1.055683014
195 RY*(4)C6 677 0.000000371 β 4.057801825
196 RY*(5)C6 678 0.000009962 β 0.708650030
197 RY*(6)C6 679 0.000004410 β 2.114324219
198 RY*(7)C6 680 0.000001647 β 1.901859684
199 RY*(8)C6 681 0.000005045 β 1.974799623
200 RY*(9)C6 682 0.000004585 β 1.845202846
201 RY*(10)C6 683 0.000003661 β 1.986250760
202 RY*(1)H7 684 0.000290048 β 0.614140487
203 RY*(1)H8 685 0.000387949 β 0.632399849
204 RY*(1)H9 686 0.000571714 β 0.676653202
205 RY*(1)H10 687 0.000724626 β 0.662589850
206 RY*(1)H11 688 0.000806694 β 0.670992440
207 RY*(1)H12 689 0.000877692 β 0.680978445
208 RY*(1)H13 690 0.000884604 β 0.681070696
209 RY*(1)H14 691 0.000885058 β 0.679983466
210 RY*(1)H15 692 0.000821374 β 0.670653904
211 RY*(1)H16 693 0.000821785 β 0.670641491
212 RY*(1)H17 694 0.000411623 β 0.650762265
213 RY*(1)H18 695 0.000546155 β 0.663108530
214 RY*(1)H19 696 0.000545983 β 0.663068905
215 BD*(1)C1-C2 0.003236742 β 0.402401097
216 BD*(1)C1-H17 0.002484513 β 0.463369027
217 BD*(1)C1-H18 0.004020426 β 0.457477659
218 BD*(1)C1-H19 0.004023387 β 0.457429815
219 BD*(1)C2-C3 0.006648080 β 0.405064770
220 BD*(1)C2-H15 0.007257083 β 0.458047027
221 BD*(1)C2-H16 0.007280015 β 0.457681024
222 BD*(1)C3-C4 0.005915000 β 0.409445572
223 BD*(1)C3-H13 0.007817663 β 0.452148440
224 BD*(1)C3-H14 0.007793768 β 0.452595948
225 BD*(1)C4-C5 0.006122120 β 0.398048541
226 BD*(1)C4-H11 0.007158758 β 0.458887059
227 BD*(1)C4-H12 0.007404641 β 0.453352118
228 BD*(1)C5-C6 0.002650182 β 0.463518447
229 BD*(1)C5-H9 0.004682407 β 0.443402195
230 BD*(1)C5-H10 0.006505950 β 0.453766247
231 BD*(1)C6-H7 0.001990779 β 0.499028879
232 BD*(1)C6-H8 0.003111230 β 0.493673492

Quote

WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY