WebMO Job Summary

147308: C6H13 3-hexyl radical, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C6H13(2)
Symmetry C1
Basis 6-31G(d)
UB3LYP Energy -236.418986065 Hartree
Dipole Moment 0.1833 Debye
Server class (148202)
CPU time 45 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 14.3716518 0.47938670292
b 1.1442356 0.03816759126
c 1.1055933 0.03687862288

Partial Charges

Atom Symbol Charge
1 C -0.442968  
2 C -0.249714  
3 C -0.274717  
4 C -0.093726  
5 C -0.277441  
6 C -0.442817  
7 H 0.140309  
8 H 0.147637  
9 H 0.142685  
10 H 0.137877  
11 H 0.136433  
12 H 0.116854  
13 H 0.134052  
14 H 0.132469  
15 H 0.136885  
16 H 0.131501  
17 H 0.142124  
18 H 0.141486  
19 H 0.141070  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 1 α -10.18096
2 - 1 α -10.18015
3 - 1 α -10.17859
4 - 1 α -10.17757
5 - 1 α -10.17148
6 - 1 α -10.17082
7 - 1 α -0.80058
8 - 1 α -0.76416
9 - 1 α -0.7043
10 - 1 α -0.63517
11 - 1 α -0.58184
12 - 1 α -0.5608
13 - 1 α -0.46342
14 - 1 α -0.44085
15 - 1 α -0.43387
16 - 1 α -0.41955
17 - 1 α -0.38914
18 - 1 α -0.38106
19 - 1 α -0.37342
20 - 1 α -0.34717
21 - 1 α -0.34157
22 - 1 α -0.32964
23 - 1 α -0.32538
24 - 1 α -0.31556
25 - 1 α -0.17736
26 - 0 α 0.09942
27 - 0 α 0.109
28 - 0 α 0.12421
29 - 0 α 0.13873
30 - 0 α 0.14819
31 - 0 α 0.16004
32 - 0 α 0.16598
33 - 0 α 0.17096
34 - 0 α 0.17784
35 - 0 α 0.18908
36 - 0 α 0.19288
37 - 0 α 0.1983
38 - 0 α 0.20492
39 - 0 α 0.23079
40 - 0 α 0.25464
41 - 0 α 0.27306
42 - 0 α 0.29933
43 - 0 α 0.30355
44 - 0 α 0.49648
45 - 0 α 0.5022
46 - 0 α 0.52519
47 - 0 α 0.55064
48 - 0 α 0.55542
49 - 0 α 0.57593
50 - 0 α 0.58747
51 - 0 α 0.59253
52 - 0 α 0.61614
53 - 0 α 0.65772
54 - 0 α 0.67581
55 - 0 α 0.67848
56 - 0 α 0.72396
57 - 0 α 0.77007
58 - 0 α 0.79939
59 - 0 α 0.82692
60 - 0 α 0.83302
61 - 0 α 0.85645
62 - 0 α 0.86836
63 - 0 α 0.88175
64 - 0 α 0.89621
65 - 0 α 0.90693
66 - 0 α 0.91374
67 - 0 α 0.92251
68 - 0 α 0.93524
69 - 0 α 0.94891
70 - 0 α 0.96208
71 - 0 α 0.96793
72 - 0 α 0.97452
73 - 0 α 0.98657
74 - 0 α 1.00196
75 - 0 α 1.09953
76 - 0 α 1.16071
77 - 0 α 1.28196
78 - 0 α 1.39092
79 - 0 α 1.42764
80 - 0 α 1.45657
81 - 0 α 1.5142
82 - 0 α 1.55067
83 - 0 α 1.59528
84 - 0 α 1.70184
85 - 0 α 1.76259
86 - 0 α 1.83266
87 - 0 α 1.85189
88 - 0 α 1.90733
89 - 0 α 1.93138
90 - 0 α 1.93624
91 - 0 α 1.96397
92 - 0 α 1.9797
93 - 0 α 2.02078
94 - 0 α 2.04676
95 - 0 α 2.05976
96 - 0 α 2.12554
97 - 0 α 2.15455
98 - 0 α 2.24532
99 - 0 α 2.26042
100 - 0 α 2.31431
101 - 0 α 2.33135
102 - 0 α 2.34512
103 - 0 α 2.3721
104 - 0 α 2.45342
105 - 0 α 2.46972
106 - 0 α 2.57505
107 - 0 α 2.6115
108 - 0 α 2.65949
109 - 0 α 2.79866
110 - 0 α 2.84483
111 - 0 α 4.09964
112 - 0 α 4.17992
113 - 0 α 4.22267
114 - 0 α 4.33883
115 - 0 α 4.44582
116 - 0 α 4.53455
117 - 1 β -10.18183
118 - 1 β -10.17948
119 - 1 β -10.17729
120 - 1 β -10.17123
121 - 1 β -10.17081
122 - 1 β -10.16653
123 - 1 β -0.79133
124 - 1 β -0.76133
125 - 1 β -0.69809
126 - 1 β -0.63017
127 - 1 β -0.58029
128 - 1 β -0.54482
129 - 1 β -0.45735
130 - 1 β -0.43789
131 - 1 β -0.42949
132 - 1 β -0.41618
133 - 1 β -0.38427
134 - 1 β -0.37708
135 - 1 β -0.37121
136 - 1 β -0.34248
137 - 1 β -0.33932
138 - 1 β -0.32643
139 - 1 β -0.32329
140 - 1 β -0.31232
141 - 0 β -0.02804
142 - 0 β 0.10055
143 - 0 β 0.11018
144 - 0 β 0.12711
145 - 0 β 0.14073
146 - 0 β 0.1501
147 - 0 β 0.16222
148 - 0 β 0.16756
149 - 0 β 0.17295
150 - 0 β 0.18092
151 - 0 β 0.19049
152 - 0 β 0.19364
153 - 0 β 0.20074
154 - 0 β 0.21008
155 - 0 β 0.2375
156 - 0 β 0.25661
157 - 0 β 0.27427
158 - 0 β 0.30822
159 - 0 β 0.31201
160 - 0 β 0.498
161 - 0 β 0.50501
162 - 0 β 0.53148
163 - 0 β 0.55365
164 - 0 β 0.56091
165 - 0 β 0.58471
166 - 0 β 0.59599
167 - 0 β 0.60815
168 - 0 β 0.62569
169 - 0 β 0.67171
170 - 0 β 0.67755
171 - 0 β 0.68511
172 - 0 β 0.72805
173 - 0 β 0.77546
174 - 0 β 0.80322
175 - 0 β 0.83135
176 - 0 β 0.84288
177 - 0 β 0.86159
178 - 0 β 0.87323
179 - 0 β 0.88381
180 - 0 β 0.89722
181 - 0 β 0.91013
182 - 0 β 0.91754
183 - 0 β 0.92795
184 - 0 β 0.93917
185 - 0 β 0.95079
186 - 0 β 0.96538
187 - 0 β 0.96983
188 - 0 β 0.97985
189 - 0 β 0.98963
190 - 0 β 1.00496
191 - 0 β 1.10497
192 - 0 β 1.17334
193 - 0 β 1.28363
194 - 0 β 1.4001
195 - 0 β 1.43107
196 - 0 β 1.47182
197 - 0 β 1.51747
198 - 0 β 1.5522
199 - 0 β 1.59857
200 - 0 β 1.70763
201 - 0 β 1.77147
202 - 0 β 1.84523
203 - 0 β 1.86066
204 - 0 β 1.91904
205 - 0 β 1.93738
206 - 0 β 1.9462
207 - 0 β 1.96603
208 - 0 β 1.98725
209 - 0 β 2.03996
210 - 0 β 2.05544
211 - 0 β 2.06057
212 - 0 β 2.14336
213 - 0 β 2.17044
214 - 0 β 2.24679
215 - 0 β 2.265
216 - 0 β 2.31541
217 - 0 β 2.33204
218 - 0 β 2.34929
219 - 0 β 2.38132
220 - 0 β 2.46825
221 - 0 β 2.47311
222 - 0 β 2.57621
223 - 0 β 2.62619
224 - 0 β 2.66318
225 - 0 β 2.80408
226 - 0 β 2.85235
227 - 0 β 4.11195
228 - 0 β 4.18204
229 - 0 β 4.23291
230 - 0 β 4.3415
231 - 0 β 4.44755
232 - 0 β 4.54041
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.33748  
2 C -0.22889  
3 C -0.23544  
4 C -0.53325  
5 C -0.23505  
6 C -0.33874  
7 H 0.11507  
8 H 0.11362  
9 H 0.11241  
10 H 0.08847  
11 H 0.10788  
12 H 0.10813  
13 H 0.08761  
14 H 0.10741  
15 H 0.11497  
16 H 0.11331  
17 H 0.11600  
18 H 0.11205  
19 H 0.11192  

Natural Population Analysis

Atom Symbol Charge
1 C -0.33679  
2 C -0.21893  
3 C -0.27976  
4 C 0.41913  
5 C -0.27952  
6 C -0.32982  
7 H 0.11494  
8 H 0.11385  
9 H 0.11188  
10 H 0.14433  
11 H 0.12512  
12 H 0.08190  
13 H 0.14290  
14 H 0.12342  
15 H 0.11482  
16 H 0.11265  
17 H 0.11586  
18 H 0.11214  
19 H 0.11187  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 0.999732444 - -10.041813943
2 C1 Val(2S) 0.550730327 - -0.247745327
3 C1 Ryd(3S) 0.000151004 - 1.272124879
4 C1 Ryd(4S) 0.000007064 - 4.240722755
5 C1 Val(2p) 0.559864573 - -0.063489050
6 C1 Ryd(3p) 0.000662049 - 0.609085317
7 C1 Val(2p) 0.604809034 - -0.069785258
8 C1 Ryd(3p) 0.000728793 - 0.656523679
9 C1 Val(2p) 0.618613443 - -0.071973942
10 C1 Ryd(3p) 0.000520196 - 0.649101534
11 C1 Ryd(3d) 0.000460105 - 2.207117936
12 C1 Ryd(3d) 0.000113177 - 1.851786558
13 C1 Ryd(3d) 0.000577130 - 2.188655881
14 C1 Ryd(3d) 0.000193570 - 1.958205689
15 C1 Ryd(3d) 0.000312942 - 2.095698400
16 C2 Cor(1S) 0.999678632 - -10.043803728
17 C2 Val(2S) 0.519495563 - -0.227101916
18 C2 Ryd(3S) 0.000418128 - 1.373053603
19 C2 Ryd(4S) 0.000010387 - 4.293412949
20 C2 Val(2p) 0.515588494 - -0.057460774
21 C2 Ryd(3p) 0.001016949 - 0.696401061
22 C2 Val(2p) 0.570410438 - -0.063574864
23 C2 Ryd(3p) 0.000604668 - 0.632034411
24 C2 Val(2p) 0.618638797 - -0.068972187
25 C2 Ryd(3p) 0.001266135 - 0.785942857
26 C2 Ryd(3d) 0.000345364 - 2.274840004
27 C2 Ryd(3d) 0.000147563 - 1.894903449
28 C2 Ryd(3d) 0.000700827 - 2.216232035
29 C2 Ryd(3d) 0.000286211 - 2.023648342
30 C2 Ryd(3d) 0.000283650 - 2.121453953
31 C3 Cor(1S) 0.999651541 - -10.041181026
32 C3 Val(2S) 0.517415841 - -0.227013289
33 C3 Ryd(3S) 0.000569018 - 1.377161554
34 C3 Ryd(4S) 0.000010671 - 4.308042648
35 C3 Val(2p) 0.527082693 - -0.063273415
36 C3 Ryd(3p) 0.001297051 - 0.723848841
37 C3 Val(2p) 0.574130943 - -0.068859616
38 C3 Ryd(3p) 0.000876971 - 0.663831221
39 C3 Val(2p) 0.611083657 - -0.074637399
40 C3 Ryd(3p) 0.001154624 - 0.818190294
41 C3 Ryd(3d) 0.000373154 - 2.295223645
42 C3 Ryd(3d) 0.000403551 - 1.905246087
43 C3 Ryd(3d) 0.000828398 - 2.211061551
44 C3 Ryd(3d) 0.000324368 - 2.074381881
45 C3 Ryd(3d) 0.000241919 - 2.131633461
46 C4 Cor(1S) 0.999663186 - -10.052966215
47 C4 Val(2S) 0.525508074 - -0.240036944
48 C4 Ryd(3S) 0.000782921 - 0.984357417
49 C4 Ryd(4S) 0.000013011 - 4.186299064
50 C4 Val(2p) 0.498557624 - -0.020052168
51 C4 Ryd(3p) 0.001150774 - 0.802568685
52 C4 Val(2p) 0.627977255 - -0.053887216
53 C4 Ryd(3p) 0.001640425 - 0.867303853
54 C4 Val(2p) 0.872679263 - -0.150196079
55 C4 Ryd(3p) 0.004128040 - 0.700251888
56 C4 Ryd(3d) 0.000314833 - 2.287669140
57 C4 Ryd(3d) 0.000151613 - 1.952430601
58 C4 Ryd(3d) 0.000269889 - 1.997055543
59 C4 Ryd(3d) 0.000374326 - 2.229907774
60 C4 Ryd(3d) 0.000039368 - 2.044525003
61 C5 Cor(1S) 0.999662851 - -10.045668884
62 C5 Val(2S) 0.519287898 - -0.231813259
63 C5 Ryd(3S) 0.000474049 - 1.357025176
64 C5 Ryd(4S) 0.000009193 - 4.306067172
65 C5 Val(2p) 0.525932318 - -0.063616719
66 C5 Ryd(3p) 0.001016981 - 0.652983400
67 C5 Val(2p) 0.574993593 - -0.070114890
68 C5 Ryd(3p) 0.000746972 - 0.637986165
69 C5 Val(2p) 0.609724926 - -0.073656467
70 C5 Ryd(3p) 0.001024862 - 0.776258084
71 C5 Ryd(3d) 0.000386791 - 2.302407554
72 C5 Ryd(3d) 0.000391279 - 1.904995233
73 C5 Ryd(3d) 0.000839703 - 2.219639677
74 C5 Ryd(3d) 0.000308466 - 2.040128586
75 C5 Ryd(3d) 0.000247927 - 2.099298576
76 C6 Cor(1S) 0.999735184 - -10.043358725
77 C6 Val(2S) 0.552751216 - -0.248223895
78 C6 Ryd(3S) 0.000162630 - 1.256691309
79 C6 Ryd(4S) 0.000007180 - 4.236073044
80 C6 Val(2p) 0.569863923 - -0.065640465
81 C6 Ryd(3p) 0.000792829 - 0.636263386
82 C6 Val(2p) 0.593249110 - -0.068098411
83 C6 Ryd(3p) 0.000676173 - 0.628350544
84 C6 Val(2p) 0.619355964 - -0.071724322
85 C6 Ryd(3p) 0.000490328 - 0.639923759
86 C6 Ryd(3d) 0.000426080 - 2.235705964
87 C6 Ryd(3d) 0.000092923 - 1.850430345
88 C6 Ryd(3d) 0.000610963 - 2.206406888
89 C6 Ryd(3d) 0.000223947 - 1.921393956
90 C6 Ryd(3d) 0.000299794 - 2.078918490
91 H7 Val(1S) 0.384466759 - 0.094571293
92 H7 Ryd(2S) 0.000463036 - 0.649456256
93 H8 Val(1S) 0.385574058 - 0.095142795
94 H8 Ryd(2S) 0.000805995 - 0.656946786
95 H9 Val(1S) 0.387029220 - 0.090280415
96 H9 Ryd(2S) 0.000562942 - 0.664392289
97 H10 Val(1S) 0.409513078 - 0.073692616
98 H10 Ryd(2S) 0.002012566 - 0.666608141
99 H11 Val(1S) 0.391027143 - 0.087672610
100 H11 Ryd(2S) 0.001089201 - 0.671515830
101 H12 Val(1S) 0.391265778 - 0.089790674
102 H12 Ryd(2S) 0.000609088 - 0.642114320
103 H13 Val(1S) 0.410433149 - 0.071134672
104 H13 Ryd(2S) 0.001959285 - 0.678574127
105 H14 Val(1S) 0.391479934 - 0.085443243
106 H14 Ryd(2S) 0.001106120 - 0.681118935
107 H15 Val(1S) 0.383966569 - 0.099153923
108 H15 Ryd(2S) 0.001062422 - 0.664516611
109 H16 Val(1S) 0.385856746 - 0.093828786
110 H16 Ryd(2S) 0.000836400 - 0.673467815
111 H17 Val(1S) 0.383598016 - 0.095205829
112 H17 Ryd(2S) 0.000406261 - 0.650656435
113 H18 Val(1S) 0.387409642 - 0.090234084
114 H18 Ryd(2S) 0.000542800 - 0.663486438
115 H19 Val(1S) 0.387495855 - 0.089908878
116 H19 Ryd(2S) 0.000579226 - 0.664152147

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%) 0.497464214 α -0.086688960
2 BD(1)C2(C1) 2s(27.16%)p2.68(72.80%)d0.00(0.04%) 0.501597733 α -0.089821258
3 BD(1)C1(H17) 1s(24.05%)p3.16(75.89%)d0.00(0.06%) 0.614008897 α -0.116211302
4 BD(1)H17(C1) 17s(100.00%) 0.383597986 α 0.095389039
5 BD(1)C1(H18) 1s(23.74%)p3.21(76.20%)d0.00(0.06%) 0.612182415 α -0.117105080
6 BD(1)H18(C1) 18s(100.00%) 0.387409069 α 0.090970745
7 BD(1)C1(H19) 1s(23.73%)p3.21(76.21%)d0.00(0.06%) 0.612196728 α -0.117204744
8 BD(1)H19(C1) 19s(100.00%) 0.387495177 α 0.090765414
9 BD(1)C2(C3) 2s(27.22%)p2.67(72.74%)d0.00(0.04%) 0.497752879 α -0.085769218
10 BD(1)C3(C2) 3s(27.64%)p2.62(72.33%)d0.00(0.04%) 0.503637715 α -0.090287555
11 BD(1)C2(H15) 2s(22.91%)p3.36(77.02%)d0.00(0.07%) 0.614420558 α -0.112090324
12 BD(1)H15(C2) 15s(100.00%) 0.383962153 α 0.100960354
13 BD(1)C2(H16) 2s(22.74%)p3.39(77.19%)d0.00(0.07%) 0.612101150 α -0.112471796
14 BD(1)H16(C2) 16s(100.00%) 0.385853956 α 0.095444108
15 BD(1)C3(C4) 3s(27.87%)p2.59(72.09%)d0.00(0.04%) 0.509955004 α -0.089036204
16 BD(1)C4(C3) 4s(34.30%)p1.91(65.67%)d0.00(0.03%) 0.488719184 α -0.071260006
17 BD(1)C3(H13) 3s(21.86%)p3.57(78.06%)d0.00(0.08%) 0.606080626 α -0.119345617
18 BD(1)H13(C3) 13s(100.00%) 0.410427113 α 0.071546220
19 BD(1)C3(H14) 3s(22.70%)p3.40(77.23%)d0.00(0.07%) 0.611643335 α -0.117807055
20 BD(1)H14(C3) 14s(100.00%) 0.391472683 α 0.086812899
21 BD(1)C4(C5) 4s(34.29%)p1.92(65.67%)d0.00(0.03%) 0.490932956 α -0.074734473
22 BD(1)C5(C4) 5s(27.76%)p2.60(72.20%)d0.00(0.04%) 0.508933377 α -0.090334357
23 BD(1)C4(H12) 4s(29.32%)p2.41(70.63%)d0.00(0.05%) 0.607894811 α -0.121335523
24 BD(1)H12(C4) 12s(100.00%) 0.391267555 α 0.093645830
25 BD(1)C5(C6) 5s(27.31%)p2.66(72.66%)d0.00(0.04%) 0.504161195 α -0.094838041
26 BD(1)C6(C5) 6s(28.27%)p2.54(71.69%)d0.00(0.04%) 0.496353001 α -0.087914321
27 BD(1)C5(H10) 5s(22.07%)p3.53(77.85%)d0.00(0.08%) 0.606597392 α -0.118645848
28 BD(1)H10(C5) 10s(100.00%) 0.409511762 α 0.073780216
29 BD(1)C5(H11) 5s(22.91%)p3.36(77.02%)d0.00(0.07%) 0.611974665 α -0.117063292
30 BD(1)H11(C5) 11s(100.00%) 0.391021043 α 0.088800344
31 BD(1)C6(H7) 6s(24.06%)p3.15(75.87%)d0.00(0.06%) 0.613642286 α -0.116095805
32 BD(1)H7(C6) 7s(100.00%) 0.384466664 α 0.094785863
33 BD(1)C6(H8) 6s(23.91%)p3.18(76.03%)d0.00(0.06%) 0.614545287 α -0.116691715
34 BD(1)H8(C6) 8s(100.00%) 0.385572497 α 0.096053078
35 BD(1)C6(H9) 6s(23.75%)p3.21(76.18%)d0.00(0.06%) 0.612476878 α -0.117055923
36 BD(1)H9(C6) 9s(100.00%) 0.387028555 α 0.091054194
37 CR(1)C1 s(100.00%)p0.00(0.00%) 0.999732466 α -10.041576630
38 CR(1)C2 s(100.00%)p0.00(0.00%) 0.999678464 α -10.043627484
39 CR(1)C3 s(100.00%)p0.00(0.00%) 0.999651369 α -10.041031310
40 CR(1)C4 s(100.00%)p0.00(0.00%) 0.999663562 α -10.053052224
41 CR(1)C5 s(100.00%)p0.00(0.00%) 0.999662720 α -10.045540868
42 CR(1)C6 s(100.00%)p0.00(0.00%) 0.999735148 α -10.043117437
43 LP(1)C4 s(2.13%)p45.87(97.87%)d0.00(0.00%) 0.940369650 α -0.184848142
44 RY*(1)C1 s(1.76%)p48.47(85.23%)d7.40(13.01%) 0.001018600 α 0.932762366
45 RY*(2)C1 s(0.00%)p1.00(76.66%)d0.30(23.34%) 0.000659129 α 1.015709499
46 RY*(3)C1 s(9.71%)p9.20(89.33%)d0.10(0.95%) 0.000137154 α 0.648353266
47 RY*(4)C1 s(79.32%)p0.11(8.54%)d0.15(12.14%) 0.000063450 α 1.523153637
48 RY*(5)C1 s(97.90%)p0.02(2.10%)d0.00(0.00%) 0.000000157 α 3.964176690
49 RY*(6)C1 s(6.03%)p1.33(7.99%)d14.26(85.98%) 0.000001628 α 2.012748972
50 RY*(7)C1 s(0.49%)p27.00(13.23%)d99.99(86.28%) 0.000003477 α 1.720636260
51 RY*(8)C1 s(0.00%)p1.00(10.06%)d8.94(89.94%) 0.000000780 α 1.941862491
52 RY*(9)C1 s(4.78%)p1.35(6.44%)d18.55(88.77%) 0.000005888 α 1.890412791
53 RY*(10)C1 s(0.02%)p40.93(0.64%)d99.99(99.34%) 0.000000866 α 2.063185853
54 RY*(1)C2 s(0.27%)p99.99(86.34%)d49.12(13.38%) 0.001312702 α 1.062391553
55 RY*(2)C2 s(4.43%)p19.68(87.28%)d1.87(8.28%) 0.001182772 α 0.888031102
56 RY*(3)C2 s(5.54%)p13.26(73.41%)d3.80(21.05%) 0.000489083 α 0.992780635
57 RY*(4)C2 s(66.67%)p0.31(20.71%)d0.19(12.62%) 0.000138783 α 1.288255049
58 RY*(5)C2 s(1.26%)p0.38(0.48%)d77.98(98.26%) 0.000123336 α 1.862797459
59 RY*(6)C2 s(0.27%)p39.53(10.87%)d99.99(88.86%) 0.000038949 α 2.079507659
60 RY*(7)C2 s(27.06%)p0.23(6.12%)d2.47(66.82%) 0.000046147 α 2.194976753
61 RY*(8)C2 s(2.87%)p4.58(13.16%)d29.24(83.97%) 0.000007096 α 1.933532919
62 RY*(9)C2 s(90.68%)p0.02(1.82%)d0.08(7.50%) 0.000001730 α 3.954875270
63 RY*(10)C2 s(0.91%)p0.06(0.05%)d99.99(99.04%) 0.000000423 α 2.037640876
64 RY*(1)C3 s(0.00%)p1.00(88.38%)d0.13(11.62%) 0.001782059 α 1.034258792
65 RY*(2)C3 s(9.56%)p7.98(76.27%)d1.48(14.17%) 0.001111630 α 0.980964392
66 RY*(3)C3 s(3.44%)p18.21(62.61%)d9.87(33.95%) 0.000965884 α 1.285701989
67 RY*(4)C3 s(2.06%)p13.78(28.37%)d33.80(69.57%) 0.000393194 α 1.533881380
68 RY*(5)C3 s(75.88%)p0.17(12.94%)d0.15(11.17%) 0.000143506 α 1.319027474
69 RY*(6)C3 s(17.50%)p0.41(7.17%)d4.30(75.33%) 0.000052594 α 2.187817197
70 RY*(7)C3 s(0.74%)p13.14(9.70%)d99.99(89.56%) 0.000021476 α 2.076003418
71 RY*(8)C3 s(0.59%)p21.60(12.68%)d99.99(86.73%) 0.000003004 α 1.982515635
72 RY*(9)C3 s(89.66%)p0.02(2.06%)d0.09(8.27%) 0.000002072 α 4.016719345
73 RY*(10)C3 s(0.51%)p0.20(0.10%)d99.99(99.39%) 0.000000931 α 2.074274557
74 RY*(1)C4 s(3.30%)p28.37(93.61%)d0.94(3.09%) 0.003001205 α 0.663901087
75 RY*(2)C4 s(10.25%)p7.46(76.42%)d1.30(13.33%) 0.001338062 α 1.165236457
76 RY*(3)C4 s(0.00%)p1.00(92.94%)d0.08(7.06%) 0.000962534 α 0.940403192
77 RY*(4)C4 s(5.43%)p0.19(1.03%)d17.23(93.54%) 0.000152918 α 1.871813701
78 RY*(5)C4 s(80.29%)p0.13(10.31%)d0.12(9.40%) 0.000140805 α 1.119468784
79 RY*(6)C4 s(0.18%)p37.54(6.73%)d99.99(93.09%) 0.000027422 α 2.173939437
80 RY*(7)C4 s(14.59%)p0.95(13.87%)d4.90(71.54%) 0.000035276 α 2.264339049
81 RY*(8)C4 s(2.03%)p1.56(3.17%)d46.66(94.80%) 0.000007681 α 1.969143623
82 RY*(9)C4 s(83.44%)p0.02(1.65%)d0.18(14.91%) 0.000002925 α 3.828693853
83 RY*(10)C4 s(0.45%)p0.94(0.42%)d99.99(99.13%) 0.000001613 α 2.043521533
84 RY*(1)C5 s(0.40%)p99.99(87.22%)d31.03(12.39%) 0.001633174 α 1.001956533
85 RY*(2)C5 s(7.38%)p6.82(50.36%)d5.72(42.26%) 0.000990243 α 1.399339882
86 RY*(3)C5 s(0.04%)p99.99(84.44%)d99.99(15.52%) 0.000529124 α 0.858947139
87 RY*(4)C5 s(2.17%)p14.14(30.68%)d30.95(67.15%) 0.000379546 α 1.503229078
88 RY*(5)C5 s(53.01%)p0.24(12.66%)d0.65(34.32%) 0.000123955 α 1.513683617
89 RY*(6)C5 s(5.62%)p1.91(10.72%)d14.88(83.66%) 0.000030845 α 2.027107469
90 RY*(7)C5 s(44.39%)p0.16(7.02%)d1.09(48.59%) 0.000029031 α 2.195082302
91 RY*(8)C5 s(4.58%)p3.01(13.81%)d17.80(81.60%) 0.000001001 α 1.995674989
92 RY*(9)C5 s(80.87%)p0.04(3.21%)d0.20(15.91%) 0.000001183 α 3.708199741
93 RY*(10)C5 s(1.46%)p0.11(0.16%)d67.21(98.38%) 0.000000362 α 2.075121061
94 RY*(1)C6 s(1.75%)p49.94(87.52%)d6.12(10.73%) 0.001122856 α 0.895236172
95 RY*(2)C6 s(0.06%)p99.99(76.98%)d99.99(22.97%) 0.000604470 α 0.998031826
96 RY*(3)C6 s(20.39%)p3.78(77.01%)d0.13(2.60%) 0.000144631 α 0.742640575
97 RY*(4)C6 s(67.41%)p0.35(23.29%)d0.14(9.30%) 0.000069243 α 1.363993421
98 RY*(5)C6 s(5.82%)p1.75(10.20%)d14.43(83.98%) 0.000037346 α 1.950292095
99 RY*(6)C6 s(2.62%)p2.67(6.99%)d34.47(90.39%) 0.000001875 α 2.050168475
100 RY*(7)C6 s(0.08%)p69.71(5.66%)d99.99(94.26%) 0.000000254 α 1.829556617
101 RY*(8)C6 s(96.99%)p0.02(2.00%)d0.01(1.01%) 0.000000101 α 3.984095963
102 RY*(9)C6 s(4.88%)p1.89(9.24%)d17.60(85.88%) 0.000004266 α 1.828206246
103 RY*(10)C6 s(0.01%)p1.00(1.33%)d74.11(98.66%) 0.000000602 α 2.031765676
104 RY*(1)H7 s(100.00%) 0.000463131 α 0.649241686
105 RY*(1)H8 s(100.00%) 0.000807556 α 0.656036503
106 RY*(1)H9 s(100.00%) 0.000563607 α 0.663618510
107 RY*(1)H10 s(100.00%) 0.002013882 α 0.666520540
108 RY*(1)H11 s(100.00%) 0.001095300 α 0.670388096
109 RY*(1)H12 s(100.00%) 0.000607311 α 0.638259164
110 RY*(1)H13 s(100.00%) 0.001965320 α 0.678162580
111 RY*(1)H14 s(100.00%) 0.001113371 α 0.679749278
112 RY*(1)H15 s(100.00%) 0.001066838 α 0.662710180
113 RY*(1)H16 s(100.00%) 0.000839190 α 0.671852494
114 RY*(1)H17 s(100.00%) 0.000406291 α 0.650473225
115 RY*(1)H18 s(100.00%) 0.000543372 α 0.662749776
116 RY*(1)H19 s(100.00%) 0.000579904 α 0.663295611
117 BD(1)C1(C2) 1s(28.48%)p2.51(71.48%)d0.00(0.04%) 0.497432346 β -0.086657212
118 BD(1)C2(C1) 2s(27.16%)p2.68(72.80%)d0.00(0.04%) 0.501319802 β -0.089667491
119 BD(1)C1(H17) 1s(24.05%)p3.16(75.89%)d0.00(0.06%) 0.613799739 β -0.116091827
120 BD(1)H17(C1) 17s(100.00%) 0.383734621 β 0.095320330
121 BD(1)C1(H18) 1s(23.74%)p3.21(76.20%)d0.00(0.06%) 0.612145391 β -0.117032260
122 BD(1)H18(C1) 18s(100.00%) 0.387312830 β 0.090976703
123 BD(1)C1(H19) 1s(23.73%)p3.21(76.21%)d0.00(0.06%) 0.611820070 β -0.117055841
124 BD(1)H19(C1) 19s(100.00%) 0.387587685 β 0.090584698
125 BD(1)C2(C3) 2s(27.22%)p2.67(72.74%)d0.00(0.04%) 0.490376750 β -0.083046928
126 BD(1)C3(C2) 3s(27.64%)p2.62(72.33%)d0.00(0.04%) 0.506605128 β -0.091705184
127 BD(1)C2(H15) 2s(22.91%)p3.36(77.02%)d0.00(0.07%) 0.613186702 β -0.111611254
128 BD(1)H15(C2) 15s(100.00%) 0.384416809 β 0.100406915
129 BD(1)C2(H16) 2s(22.74%)p3.39(77.19%)d0.00(0.07%) 0.611146300 β -0.111943213
130 BD(1)H16(C2) 16s(100.00%) 0.386532627 β 0.095021706
131 BD(1)C3(C4) 3s(27.87%)p2.59(72.09%)d0.00(0.04%) 0.533852881 β -0.095981107
132 BD(1)C4(C3) 4s(34.30%)p1.91(65.67%)d0.00(0.03%) 0.464212142 β -0.028397546
133 BD(1)C3(H13) 3s(21.86%)p3.57(78.06%)d0.00(0.08%) 0.619347155 β -0.122359467
134 BD(1)H13(C3) 13s(100.00%) 0.356520297 β 0.097428613
135 BD(1)C3(H14) 3s(22.70%)p3.40(77.23%)d0.00(0.07%) 0.616695899 β -0.119038817
136 BD(1)H14(C3) 14s(100.00%) 0.375805955 β 0.094220977
137 BD(1)C4(C5) 4s(34.29%)p1.92(65.67%)d0.00(0.03%) 0.466308747 β -0.031931310
138 BD(1)C5(C4) 5s(27.76%)p2.60(72.20%)d0.00(0.04%) 0.532870359 β -0.097343150
139 BD(1)C4(H12) 4s(29.32%)p2.41(70.63%)d0.00(0.05%) 0.581941771 β -0.081130361
140 BD(1)H12(C4) 12s(100.00%) 0.417456662 β 0.082076291
141 BD(1)C5(C6) 5s(27.31%)p2.66(72.66%)d0.00(0.04%) 0.506872048 β -0.096138262
142 BD(1)C6(C5) 6s(28.27%)p2.54(71.69%)d0.00(0.04%) 0.489543647 β -0.085464206
143 BD(1)C5(H10) 5s(22.07%)p3.53(77.85%)d0.00(0.08%) 0.619967879 β -0.121751495
144 BD(1)H10(C5) 10s(100.00%) 0.355174452 β 0.100342897
145 BD(1)C5(H11) 5s(22.91%)p3.36(77.02%)d0.00(0.07%) 0.617317690 β -0.118309188
146 BD(1)H11(C5) 11s(100.00%) 0.374176544 β 0.096887680
147 BD(1)C6(H7) 6s(24.06%)p3.15(75.87%)d0.00(0.06%) 0.613367384 β -0.115915255
148 BD(1)H7(C6) 7s(100.00%) 0.384656941 β 0.094811091
149 BD(1)C6(H8) 6s(23.91%)p3.18(76.03%)d0.00(0.06%) 0.613598303 β -0.116409290
150 BD(1)H8(C6) 8s(100.00%) 0.385671021 β 0.095760728
151 BD(1)C6(H9) 6s(23.75%)p3.21(76.18%)d0.00(0.06%) 0.611657517 β -0.116558723
152 BD(1)H9(C6) 9s(100.00%) 0.387589443 β 0.090686112
153 CR(1)C1 s(100.00%)p0.00(0.00%) 0.999732295 β -10.041573463
154 CR(1)C2 s(100.00%)p0.00(0.00%) 0.999676329 β -10.043326293
155 CR(1)C3 s(100.00%)p0.00(0.00%) 0.999651313 β -10.041834391
156 CR(1)C4 s(100.00%)p0.00(0.00%) 0.999625373 β -10.040756281
157 CR(1)C5 s(100.00%)p0.00(0.00%) 0.999661770 β -10.046352161
158 CR(1)C6 s(100.00%)p0.00(0.00%) 0.999732816 β -10.042842080
159 LP(1)C4 s(2.13%)p45.87(97.87%)d0.00(0.00%) 0.066071044 β 0.028248968
160 RY*(1)C1 s(1.76%)p48.47(85.23%)d7.40(13.01%) 0.001000318 β 0.938160509
161 RY*(2)C1 s(0.00%)p1.00(76.66%)d0.30(23.34%) 0.000654841 β 1.019242017
162 RY*(3)C1 s(9.71%)p9.20(89.33%)d0.10(0.95%) 0.000127449 β 0.649628525
163 RY*(4)C1 s(79.32%)p0.11(8.54%)d0.15(12.14%) 0.000063722 β 1.518554367
164 RY*(5)C1 s(97.90%)p0.02(2.10%)d0.00(0.00%) 0.000000163 β 3.961888867
165 RY*(6)C1 s(6.03%)p1.33(7.99%)d14.26(85.98%) 0.000001830 β 2.014787725
166 RY*(7)C1 s(0.49%)p27.00(13.23%)d99.99(86.28%) 0.000001519 β 1.721204932
167 RY*(8)C1 s(0.00%)p1.00(10.06%)d8.94(89.94%) 0.000000933 β 1.940078767
168 RY*(9)C1 s(4.78%)p1.35(6.44%)d18.55(88.77%) 0.000006039 β 1.887491128
169 RY*(10)C1 s(0.02%)p40.93(0.64%)d99.99(99.34%) 0.000000856 β 2.062554548
170 RY*(1)C2 s(0.27%)p99.99(86.34%)d49.12(13.38%) 0.001348364 β 1.059498249
171 RY*(2)C2 s(4.43%)p19.68(87.28%)d1.87(8.28%) 0.001081933 β 0.925774339
172 RY*(3)C2 s(5.54%)p13.26(73.41%)d3.80(21.05%) 0.000492297 β 0.971007618
173 RY*(4)C2 s(66.67%)p0.31(20.71%)d0.19(12.62%) 0.000126504 β 1.869813957
174 RY*(5)C2 s(1.26%)p0.38(0.48%)d77.98(98.26%) 0.000091146 β 1.248644879
175 RY*(6)C2 s(0.27%)p39.53(10.87%)d99.99(88.86%) 0.000050690 β 2.079055046
176 RY*(7)C2 s(27.06%)p0.23(6.12%)d2.47(66.82%) 0.000028169 β 2.219976440
177 RY*(8)C2 s(2.87%)p4.58(13.16%)d29.24(83.97%) 0.000000787 β 1.948416338
178 RY*(9)C2 s(90.68%)p0.02(1.82%)d0.08(7.50%) 0.000001403 β 3.937382480
179 RY*(10)C2 s(0.91%)p0.06(0.05%)d99.99(99.04%) 0.000000468 β 2.040574599
180 RY*(1)C3 s(0.00%)p1.00(88.38%)d0.13(11.62%) 0.001561923 β 0.932545048
181 RY*(2)C3 s(9.56%)p7.98(76.27%)d1.48(14.17%) 0.001120527 β 0.941594058
182 RY*(3)C3 s(3.44%)p18.21(62.61%)d9.87(33.95%) 0.000652126 β 1.038317334
183 RY*(4)C3 s(2.06%)p13.78(28.37%)d33.80(69.57%) 0.000173831 β 1.269312115
184 RY*(5)C3 s(75.88%)p0.17(12.94%)d0.15(11.17%) 0.000049996 β 2.168802624
185 RY*(6)C3 s(17.50%)p0.41(7.17%)d4.30(75.33%) 0.000021290 β 1.940852505
186 RY*(7)C3 s(0.74%)p13.14(9.70%)d99.99(89.56%) 0.000016943 β 2.188090170
187 RY*(8)C3 s(0.59%)p21.60(12.68%)d99.99(86.73%) 0.000002664 β 1.964995315
188 RY*(9)C3 s(89.66%)p0.02(2.06%)d0.09(8.27%) 0.000002313 β 4.009641612
189 RY*(10)C3 s(0.51%)p0.20(0.10%)d99.99(99.39%) 0.000001631 β 2.040789826
190 RY*(1)C4 s(3.30%)p28.37(93.61%)d0.94(3.09%) 0.001345717 β 1.151177986
191 RY*(2)C4 s(10.25%)p7.46(76.42%)d1.30(13.33%) 0.000974408 β 0.942338527
192 RY*(3)C4 s(0.00%)p1.00(92.94%)d0.08(7.06%) 0.000145437 β 1.117022547
193 RY*(4)C4 s(5.43%)p0.19(1.03%)d17.23(93.54%) 0.000122873 β 1.983142800
194 RY*(5)C4 s(80.29%)p0.13(10.31%)d0.12(9.40%) 0.000075179 β 1.340890920
195 RY*(6)C4 s(0.18%)p37.54(6.73%)d99.99(93.09%) 0.000027641 β 2.192186409
196 RY*(7)C4 s(14.59%)p0.95(13.87%)d4.90(71.54%) 0.000002561 β 4.054084976
197 RY*(8)C4 s(2.03%)p1.56(3.17%)d46.66(94.80%) 0.000007601 β 1.996126187
198 RY*(9)C4 s(83.44%)p0.02(1.65%)d0.18(14.91%) 0.000006766 β 1.581203215
199 RY*(10)C4 s(0.45%)p0.94(0.42%)d99.99(99.13%) 0.000004293 β 2.033882591
200 RY*(1)C5 s(0.40%)p99.99(87.22%)d31.03(12.39%) 0.001434353 β 0.926324284
201 RY*(2)C5 s(7.38%)p6.82(50.36%)d5.72(42.26%) 0.000637154 β 1.079281008
202 RY*(3)C5 s(0.04%)p99.99(84.44%)d99.99(15.52%) 0.000539381 β 0.867115450
203 RY*(4)C5 s(2.17%)p14.14(30.68%)d30.95(67.15%) 0.000141245 β 1.410037498
204 RY*(5)C5 s(53.01%)p0.24(12.66%)d0.65(34.32%) 0.000033850 β 2.014131598
205 RY*(6)C5 s(5.62%)p1.91(10.72%)d14.88(83.66%) 0.000029149 β 2.163278938
206 RY*(7)C5 s(44.39%)p0.16(7.02%)d1.09(48.59%) 0.000004048 β 2.096066460
207 RY*(8)C5 s(4.58%)p3.01(13.81%)d17.80(81.60%) 0.000003428 β 1.978319087
208 RY*(9)C5 s(80.87%)p0.04(3.21%)d0.20(15.91%) 0.000001313 β 3.701981179
209 RY*(10)C5 s(1.46%)p0.11(0.16%)d67.21(98.38%) 0.000001364 β 2.044917804
210 RY*(1)C6 s(1.75%)p49.94(87.52%)d6.12(10.73%) 0.001064353 β 0.921504232
211 RY*(2)C6 s(0.06%)p99.99(76.98%)d99.99(22.97%) 0.000651517 β 0.995268612
212 RY*(3)C6 s(20.39%)p3.78(77.01%)d0.13(2.60%) 0.000140403 β 0.652825794
213 RY*(4)C6 s(67.41%)p0.35(23.29%)d0.14(9.30%) 0.000059889 β 1.499380521
214 RY*(5)C6 s(5.82%)p1.75(10.20%)d14.43(83.98%) 0.000000233 β 3.986988882
215 RY*(6)C6 s(2.62%)p2.67(6.99%)d34.47(90.39%) 0.000004429 β 2.168536611
216 RY*(7)C6 s(0.08%)p69.71(5.66%)d99.99(94.26%) 0.000001108 β 1.766458455
217 RY*(8)C6 s(96.99%)p0.02(2.00%)d0.01(1.01%) 0.000000482 β 1.924510134
218 RY*(9)C6 s(4.88%)p1.89(9.24%)d17.60(85.88%) 0.000002289 β 1.713860099
219 RY*(10)C6 s(0.01%)p1.00(1.33%)d74.11(98.66%) 0.000000603 β 2.049489536
220 RY*(1)H7 s(100.00%) 0.000407422 β 0.649129905
221 RY*(1)H8 s(100.00%) 0.000476721 β 0.655674106
222 RY*(1)H9 s(100.00%) 0.000528606 β 0.663703728
223 RY*(1)H10 s(100.00%) 0.000495423 β 0.666131261
224 RY*(1)H11 s(100.00%) 0.000704231 β 0.670698390
225 RY*(1)H12 s(100.00%) 0.000641684 β 0.640201667
226 RY*(1)H13 s(100.00%) 0.000581399 β 0.678304555
227 RY*(1)H14 s(100.00%) 0.000773552 β 0.680162388
228 RY*(1)H15 s(100.00%) 0.000760537 β 0.662481551
229 RY*(1)H16 s(100.00%) 0.000813263 β 0.671986265
230 RY*(1)H17 s(100.00%) 0.000407953 β 0.650494148
231 RY*(1)H18 s(100.00%) 0.000544067 β 0.662798390
232 RY*(1)H19 s(100.00%) 0.000546927 β 0.663395309

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 233, 234 0.995522887 α -0.579691487
2 BD(1)C1-H17 235, 236 0.995181006 α -0.484260171
3 BD(1)C1-H18 237, 238 0.995568672 α -0.483647360
4 BD(1)C1-H19 239, 240 0.995590770 α -0.483740842
5 BD(1)C2-C3 241, 242 0.992751366 α -0.575587447
6 BD(1)C2-H15 243, 244 0.990736971 α -0.474682595
7 BD(1)C2-H16 245, 246 0.990665910 α -0.475603505
8 BD(1)C3-C4 247, 248 0.993487692 α -0.614699254
9 BD(1)C3-H13 249, 250 0.993636233 α -0.477139388
10 BD(1)C3-H14 251, 252 0.990990090 α -0.478250196
11 BD(1)C4-C5 253, 254 0.993864847 α -0.614477534
12 BD(1)C4-H12 255, 256 0.992339894 α -0.506033082
13 BD(1)C5-C6 257, 258 0.995535371 α -0.580016475
14 BD(1)C5-H10 259, 260 0.993728918 α -0.478265501
15 BD(1)C5-H11 261, 262 0.991075943 α -0.479317683
16 BD(1)C6-H7 263, 264 0.995396976 α -0.484787926
17 BD(1)C6-H8 265, 266 0.995604678 α -0.483126131
18 BD(1)C6-H9 267, 268 0.995470696 α -0.484056073
19 CR(1)C1 269 0.999732466 α -10.041576630
20 CR(1)C2 270 0.999678464 α -10.043627484
21 CR(1)C3 271 0.999651369 α -10.041031310
22 CR(1)C4 272 0.999663562 α -10.053052224
23 CR(1)C5 273 0.999662720 α -10.045540868
24 CR(1)C6 274 0.999735148 α -10.043117437
25 LP(1)C4 275 0.940369650 α -0.184848142
26 RY*(1)C1 276 0.001018600 α 0.932762366
27 RY*(2)C1 277 0.000659129 α 1.015709499
28 RY*(3)C1 278 0.000137154 α 0.648353266
29 RY*(4)C1 279 0.000063450 α 1.523153637
30 RY*(5)C1 280 0.000000157 α 3.964176690
31 RY*(6)C1 281 0.000001628 α 2.012748972
32 RY*(7)C1 282 0.000003477 α 1.720636260
33 RY*(8)C1 283 0.000000780 α 1.941862491
34 RY*(9)C1 284 0.000005888 α 1.890412791
35 RY*(10)C1 285 0.000000866 α 2.063185853
36 RY*(1)C2 286 0.001312702 α 1.062391553
37 RY*(2)C2 287 0.001182772 α 0.888031102
38 RY*(3)C2 288 0.000489083 α 0.992780635
39 RY*(4)C2 289 0.000138783 α 1.288255049
40 RY*(5)C2 290 0.000123336 α 1.862797459
41 RY*(6)C2 291 0.000038949 α 2.079507659
42 RY*(7)C2 292 0.000046147 α 2.194976753
43 RY*(8)C2 293 0.000007096 α 1.933532919
44 RY*(9)C2 294 0.000001730 α 3.954875270
45 RY*(10)C2 295 0.000000423 α 2.037640876
46 RY*(1)C3 296 0.001782059 α 1.034258792
47 RY*(2)C3 297 0.001111630 α 0.980964392
48 RY*(3)C3 298 0.000965884 α 1.285701989
49 RY*(4)C3 299 0.000393194 α 1.533881380
50 RY*(5)C3 300 0.000143506 α 1.319027474
51 RY*(6)C3 301 0.000052594 α 2.187817197
52 RY*(7)C3 302 0.000021476 α 2.076003418
53 RY*(8)C3 303 0.000003004 α 1.982515635
54 RY*(9)C3 304 0.000002072 α 4.016719345
55 RY*(10)C3 305 0.000000931 α 2.074274557
56 RY*(1)C4 306 0.003001205 α 0.663901087
57 RY*(2)C4 307 0.001338062 α 1.165236457
58 RY*(3)C4 308 0.000962534 α 0.940403192
59 RY*(4)C4 309 0.000152918 α 1.871813701
60 RY*(5)C4 310 0.000140805 α 1.119468784
61 RY*(6)C4 311 0.000027422 α 2.173939437
62 RY*(7)C4 312 0.000035276 α 2.264339049
63 RY*(8)C4 313 0.000007681 α 1.969143623
64 RY*(9)C4 314 0.000002925 α 3.828693853
65 RY*(10)C4 315 0.000001613 α 2.043521533
66 RY*(1)C5 316 0.001633174 α 1.001956533
67 RY*(2)C5 317 0.000990243 α 1.399339882
68 RY*(3)C5 318 0.000529124 α 0.858947139
69 RY*(4)C5 319 0.000379546 α 1.503229078
70 RY*(5)C5 320 0.000123955 α 1.513683617
71 RY*(6)C5 321 0.000030845 α 2.027107469
72 RY*(7)C5 322 0.000029031 α 2.195082302
73 RY*(8)C5 323 0.000001001 α 1.995674989
74 RY*(9)C5 324 0.000001183 α 3.708199741
75 RY*(10)C5 325 0.000000362 α 2.075121061
76 RY*(1)C6 326 0.001122856 α 0.895236172
77 RY*(2)C6 327 0.000604470 α 0.998031826
78 RY*(3)C6 328 0.000144631 α 0.742640575
79 RY*(4)C6 329 0.000069243 α 1.363993421
80 RY*(5)C6 330 0.000037346 α 1.950292095
81 RY*(6)C6 331 0.000001875 α 2.050168475
82 RY*(7)C6 332 0.000000254 α 1.829556617
83 RY*(8)C6 333 0.000000101 α 3.984095963
84 RY*(9)C6 334 0.000004266 α 1.828206246
85 RY*(10)C6 335 0.000000602 α 2.031765676
86 RY*(1)H7 336 0.000463131 α 0.649241686
87 RY*(1)H8 337 0.000807556 α 0.656036503
88 RY*(1)H9 338 0.000563607 α 0.663618510
89 RY*(1)H10 339 0.002013882 α 0.666520540
90 RY*(1)H11 340 0.001095300 α 0.670388096
91 RY*(1)H12 341 0.000607311 α 0.638259164
92 RY*(1)H13 342 0.001965320 α 0.678162580
93 RY*(1)H14 343 0.001113371 α 0.679749278
94 RY*(1)H15 344 0.001066838 α 0.662710180
95 RY*(1)H16 345 0.000839190 α 0.671852494
96 RY*(1)H17 346 0.000406291 α 0.650473225
97 RY*(1)H18 347 0.000543372 α 0.662749776
98 RY*(1)H19 348 0.000579904 α 0.663295611
99 BD*(1)C1-C2 0.003539060 α 0.403181270
100 BD*(1)C1-H17 0.002425876 α 0.463437908
101 BD*(1)C1-H18 0.004022812 α 0.457513025
102 BD*(1)C1-H19 0.004101135 α 0.457301511
103 BD*(1)C2-C3 0.008639228 α 0.399530674
104 BD*(1)C2-H15 0.007645740 α 0.463552625
105 BD*(1)C2-H16 0.007289196 α 0.458575816
106 BD*(1)C3-C4 0.005186495 α 0.454403044
107 BD*(1)C3-H13 0.022871505 α 0.429339990
108 BD*(1)C3-H14 0.012125928 α 0.447256041
109 BD*(1)C4-C5 0.006001485 α 0.449408705
110 BD*(1)C4-H12 0.006822471 α 0.478343390
111 BD*(1)C5-C6 0.004978824 α 0.397264113
112 BD*(1)C5-H10 0.022380235 α 0.433399869
113 BD*(1)C5-H11 0.011919766 α 0.451054736
114 BD*(1)C6-H7 0.002711974 α 0.463477984
115 BD*(1)C6-H8 0.004513106 α 0.462487495
116 BD*(1)C6-H9 0.004034736 α 0.458054344
117 BD(1)C1-C2 349, 350 0.995477699 β -0.579853408
118 BD(1)C1-H17 351, 352 0.995072980 β -0.484199991
119 BD(1)C1-H18 353, 354 0.995436134 β -0.483547508
120 BD(1)C1-H19 355, 356 0.995353712 β -0.483621301
121 BD(1)C2-C3 357, 358 0.990447342 β -0.573587907
122 BD(1)C2-H15 359, 360 0.990860958 β -0.474793559
123 BD(1)C2-H16 361, 362 0.990711817 β -0.475577445
124 BD(1)C3-C4 363, 364 0.993013244 β -0.599246034
125 BD(1)C3-H13 365, 366 0.970993798 β -0.468450753
126 BD(1)C3-H14 367, 368 0.985697909 β -0.475302966
127 BD(1)C4-C5 369, 370 0.993410457 β -0.599140403
128 BD(1)C4-H12 371, 372 0.992810168 β -0.490547787
129 BD(1)C5-C6 373, 374 0.993450777 β -0.578193802
130 BD(1)C5-H10 375, 376 0.970948793 β -0.469565708
131 BD(1)C5-H11 377, 378 0.985303992 β -0.476128710
132 BD(1)C6-H7 379, 380 0.995533730 β -0.484910256
133 BD(1)C6-H8 381, 382 0.995769754 β -0.483319879
134 BD(1)C6-H9 383, 384 0.995588215 β -0.484006973
135 CR(1)C1 385 0.999732295 β -10.041573463
136 CR(1)C2 386 0.999676329 β -10.043326293
137 CR(1)C3 387 0.999651313 β -10.041834391
138 CR(1)C4 388 0.999625373 β -10.040756281
139 CR(1)C5 389 0.999661770 β -10.046352161
140 CR(1)C6 390 0.999732816 β -10.042842080
141 LP(1)C4 391 0.066071044 β 0.028248968
142 RY*(1)C1 392 0.001000318 β 0.938160509
143 RY*(2)C1 393 0.000654841 β 1.019242017
144 RY*(3)C1 394 0.000127449 β 0.649628525
145 RY*(4)C1 395 0.000063722 β 1.518554367
146 RY*(5)C1 396 0.000000163 β 3.961888867
147 RY*(6)C1 397 0.000001830 β 2.014787725
148 RY*(7)C1 398 0.000001519 β 1.721204932
149 RY*(8)C1 399 0.000000933 β 1.940078767
150 RY*(9)C1 400 0.000006039 β 1.887491128
151 RY*(10)C1 401 0.000000856 β 2.062554548
152 RY*(1)C2 402 0.001348364 β 1.059498249
153 RY*(2)C2 403 0.001081933 β 0.925774339
154 RY*(3)C2 404 0.000492297 β 0.971007618
155 RY*(4)C2 405 0.000126504 β 1.869813957
156 RY*(5)C2 406 0.000091146 β 1.248644879
157 RY*(6)C2 407 0.000050690 β 2.079055046
158 RY*(7)C2 408 0.000028169 β 2.219976440
159 RY*(8)C2 409 0.000000787 β 1.948416338
160 RY*(9)C2 410 0.000001403 β 3.937382480
161 RY*(10)C2 411 0.000000468 β 2.040574599
162 RY*(1)C3 412 0.001561923 β 0.932545048
163 RY*(2)C3 413 0.001120527 β 0.941594058
164 RY*(3)C3 414 0.000652126 β 1.038317334
165 RY*(4)C3 415 0.000173831 β 1.269312115
166 RY*(5)C3 416 0.000049996 β 2.168802624
167 RY*(6)C3 417 0.000021290 β 1.940852505
168 RY*(7)C3 418 0.000016943 β 2.188090170
169 RY*(8)C3 419 0.000002664 β 1.964995315
170 RY*(9)C3 420 0.000002313 β 4.009641612
171 RY*(10)C3 421 0.000001631 β 2.040789826
172 RY*(1)C4 422 0.001345717 β 1.151177986
173 RY*(2)C4 423 0.000974408 β 0.942338527
174 RY*(3)C4 424 0.000145437 β 1.117022547
175 RY*(4)C4 425 0.000122873 β 1.983142800
176 RY*(5)C4 426 0.000075179 β 1.340890920
177 RY*(6)C4 427 0.000027641 β 2.192186409
178 RY*(7)C4 428 0.000002561 β 4.054084976
179 RY*(8)C4 429 0.000007601 β 1.996126187
180 RY*(9)C4 430 0.000006766 β 1.581203215
181 RY*(10)C4 431 0.000004293 β 2.033882591
182 RY*(1)C5 432 0.001434353 β 0.926324284
183 RY*(2)C5 433 0.000637154 β 1.079281008
184 RY*(3)C5 434 0.000539381 β 0.867115450
185 RY*(4)C5 435 0.000141245 β 1.410037498
186 RY*(5)C5 436 0.000033850 β 2.014131598
187 RY*(6)C5 437 0.000029149 β 2.163278938
188 RY*(7)C5 438 0.000004048 β 2.096066460
189 RY*(8)C5 439 0.000003428 β 1.978319087
190 RY*(9)C5 440 0.000001313 β 3.701981179
191 RY*(10)C5 441 0.000001364 β 2.044917804
192 RY*(1)C6 442 0.001064353 β 0.921504232
193 RY*(2)C6 443 0.000651517 β 0.995268612
194 RY*(3)C6 444 0.000140403 β 0.652825794
195 RY*(4)C6 445 0.000059889 β 1.499380521
196 RY*(5)C6 446 0.000000233 β 3.986988882
197 RY*(6)C6 447 0.000004429 β 2.168536611
198 RY*(7)C6 448 0.000001108 β 1.766458455
199 RY*(8)C6 449 0.000000482 β 1.924510134
200 RY*(9)C6 450 0.000002289 β 1.713860099
201 RY*(10)C6 451 0.000000603 β 2.049489536
202 RY*(1)H7 452 0.000407422 β 0.649129905
203 RY*(1)H8 453 0.000476721 β 0.655674106
204 RY*(1)H9 454 0.000528606 β 0.663703728
205 RY*(1)H10 455 0.000495423 β 0.666131261
206 RY*(1)H11 456 0.000704231 β 0.670698390
207 RY*(1)H12 457 0.000641684 β 0.640201667
208 RY*(1)H13 458 0.000581399 β 0.678304555
209 RY*(1)H14 459 0.000773552 β 0.680162388
210 RY*(1)H15 460 0.000760537 β 0.662481551
211 RY*(1)H16 461 0.000813263 β 0.671986265
212 RY*(1)H17 462 0.000407953 β 0.650494148
213 RY*(1)H18 463 0.000544067 β 0.662798390
214 RY*(1)H19 464 0.000546927 β 0.663395309
215 BD*(1)C1-C2 0.003274449 β 0.403528705
216 BD*(1)C1-H17 0.002461379 β 0.463428495
217 BD*(1)C1-H18 0.004022087 β 0.457491951
218 BD*(1)C1-H19 0.004054042 β 0.457150158
219 BD*(1)C2-C3 0.006534534 β 0.398835796
220 BD*(1)C2-H15 0.006742554 β 0.463589219
221 BD*(1)C2-H16 0.006967110 β 0.458655937
222 BD*(1)C3-C4 0.005051778 β 0.474867381
223 BD*(1)C3-H13 0.004873653 β 0.443519899
224 BD*(1)C3-H14 0.006803946 β 0.450485126
225 BD*(1)C4-C5 0.005768648 β 0.469865944
226 BD*(1)C4-H12 0.006588266 β 0.491493717
227 BD*(1)C5-C6 0.002964917 β 0.396591334
228 BD*(1)C5-H10 0.004193538 β 0.448157111
229 BD*(1)C5-H11 0.006190242 β 0.454707202
230 BD*(1)C6-H7 0.002490594 β 0.463806092
231 BD*(1)C6-H8 0.003499570 β 0.462671317
232 BD*(1)C6-H9 0.003658744 β 0.458134362

Quote

A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW