WebMO Job Summary

273182: C5H11(+1) 2-pentyl carbocation C1, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C5H11(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -196.90879967 Hartree
Dipole Moment 2.9270 Debye
Server class (274126)
CPU time 203.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 13.4737946 0.44943741046
b 2.3317782 0.07777974855
c 2.2230865 0.07415418369

Partial Charges

Atom Symbol Charge
1 C -0.062951  
2 C -0.320752  
3 C 0.366363  
4 H 0.193212  
5 C -0.459374  
6 H 0.171618  
7 H 0.154878  
8 H 0.151801  
9 H 0.162068  
10 H 0.161092  
11 C -0.510667  
12 H 0.217974  
13 H 0.177615  
14 H 0.231221  
15 H 0.180584  
16 H 0.185319  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -10.47873
2 - 2 - -10.39251
3 - 2 - -10.39051
4 - 2 - -10.38352
5 - 2 - -10.32938
6 - 2 - -1.05541
7 - 2 - -0.96549
8 - 2 - -0.90083
9 - 2 - -0.79802
10 - 2 - -0.78677
11 - 2 - -0.7072
12 - 2 - -0.66529
13 - 2 - -0.64058
14 - 2 - -0.62645
15 - 2 - -0.59949
16 - 2 - -0.59532
17 - 2 - -0.57476
18 - 2 - -0.55109
19 - 2 - -0.52872
20 - 2 - -0.52354
21 - 0 - -0.31643
22 - 0 - -0.15267
23 - 0 - -0.12882
24 - 0 - -0.12597
25 - 0 - -0.11831
26 - 0 - -0.09472
27 - 0 - -0.0888
28 - 0 - -0.08474
29 - 0 - -0.07965
30 - 0 - -0.07404
31 - 0 - -0.0581
32 - 0 - -0.05126
33 - 0 - -0.04815
34 - 0 - -0.04025
35 - 0 - -0.03201
36 - 0 - -0.02321
37 - 0 - -0.01505
38 - 0 - -0.00493
39 - 0 - -0.00214
40 - 0 - 0.01269
41 - 0 - 0.017
42 - 0 - 0.02138
43 - 0 - 0.04
44 - 0 - 0.04138
45 - 0 - 0.04479
46 - 0 - 0.0516
47 - 0 - 0.07141
48 - 0 - 0.07274
49 - 0 - 0.07753
50 - 0 - 0.09509
51 - 0 - 0.11039
52 - 0 - 0.11748
53 - 0 - 0.12754
54 - 0 - 0.13099
55 - 0 - 0.14943
56 - 0 - 0.16652
57 - 0 - 0.20849
58 - 0 - 0.22228
59 - 0 - 0.23503
60 - 0 - 0.24757
61 - 0 - 0.26947
62 - 0 - 0.27297
63 - 0 - 0.2982
64 - 0 - 0.31036
65 - 0 - 0.32229
66 - 0 - 0.33703
67 - 0 - 0.36589
68 - 0 - 0.37313
69 - 0 - 0.38335
70 - 0 - 0.39937
71 - 0 - 0.41585
72 - 0 - 0.42374
73 - 0 - 0.42994
74 - 0 - 0.4371
75 - 0 - 0.44188
76 - 0 - 0.45749
77 - 0 - 0.46641
78 - 0 - 0.48102
79 - 0 - 0.49173
80 - 0 - 0.50751
81 - 0 - 0.53436
82 - 0 - 0.54254
83 - 0 - 0.5496
84 - 0 - 0.56576
85 - 0 - 0.58874
86 - 0 - 0.60855
87 - 0 - 0.61987
88 - 0 - 0.6504
89 - 0 - 0.70886
90 - 0 - 0.72856
91 - 0 - 0.73785
92 - 0 - 0.75206
93 - 0 - 0.78328
94 - 0 - 0.80845
95 - 0 - 0.85096
96 - 0 - 0.87309
97 - 0 - 0.89671
98 - 0 - 0.90885
99 - 0 - 0.96165
100 - 0 - 0.98361
101 - 0 - 1.01851
102 - 0 - 1.03825
103 - 0 - 1.05349
104 - 0 - 1.0737
105 - 0 - 1.10763
106 - 0 - 1.11537
107 - 0 - 1.1304
108 - 0 - 1.14454
109 - 0 - 1.17766
110 - 0 - 1.19553
111 - 0 - 1.2415
112 - 0 - 1.26962
113 - 0 - 1.31195
114 - 0 - 1.33774
115 - 0 - 1.48676
116 - 0 - 1.51127
117 - 0 - 1.53095
118 - 0 - 1.54981
119 - 0 - 1.58337
120 - 0 - 1.63775
121 - 0 - 1.68108
122 - 0 - 1.69452
123 - 0 - 1.70743
124 - 0 - 1.75339
125 - 0 - 1.81223
126 - 0 - 1.83874
127 - 0 - 1.94252
128 - 0 - 1.96398
129 - 0 - 1.99124
130 - 0 - 2.01071
131 - 0 - 2.02623
132 - 0 - 2.04055
133 - 0 - 2.0686
134 - 0 - 2.09242
135 - 0 - 2.1098
136 - 0 - 2.13191
137 - 0 - 2.1412
138 - 0 - 2.17365
139 - 0 - 2.19415
140 - 0 - 2.20441
141 - 0 - 2.23699
142 - 0 - 2.27293
143 - 0 - 2.30292
144 - 0 - 2.34715
145 - 0 - 2.37887
146 - 0 - 2.41246
147 - 0 - 2.45943
148 - 0 - 2.47696
149 - 0 - 2.4947
150 - 0 - 2.51964
151 - 0 - 2.52137
152 - 0 - 2.54607
153 - 0 - 2.57772
154 - 0 - 2.62767
155 - 0 - 2.64921
156 - 0 - 2.69823
157 - 0 - 2.72221
158 - 0 - 2.79135
159 - 0 - 2.914
160 - 0 - 2.91832
161 - 0 - 2.94103
162 - 0 - 2.99417
163 - 0 - 3.00955
164 - 0 - 3.05658
165 - 0 - 3.06598
166 - 0 - 3.10091
167 - 0 - 3.12821
168 - 0 - 3.17156
169 - 0 - 3.18819
170 - 0 - 3.20305
171 - 0 - 3.24895
172 - 0 - 3.26947
173 - 0 - 3.27276
174 - 0 - 3.27884
175 - 0 - 3.3145
176 - 0 - 3.35016
177 - 0 - 3.36568
178 - 0 - 3.39025
179 - 0 - 3.41661
180 - 0 - 3.41892
181 - 0 - 3.45711
182 - 0 - 3.48031
183 - 0 - 3.53333
184 - 0 - 3.58131
185 - 0 - 3.69728
186 - 0 - 3.78462
187 - 0 - 3.96561
188 - 0 - 3.98823
189 - 0 - 3.99765
190 - 0 - 4.057
191 - 0 - 4.0683
192 - 0 - 4.09213
193 - 0 - 4.15934
194 - 0 - 4.23365
195 - 0 - 4.29458
196 - 0 - 4.59246
197 - 0 - 23.59471
198 - 0 - 23.66952
199 - 0 - 23.80146
200 - 0 - 23.82359
201 - 0 - 23.8588
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.31551  
2 C -0.47616  
3 C 0.33282  
4 H 0.22155  
5 C -0.56496  
6 H 0.24371  
7 H 0.21941  
8 H 0.21876  
9 H 0.22064  
10 H 0.21855  
11 C -0.69049  
12 H 0.28475  
13 H 0.24978  
14 H 0.31496  
15 H 0.25547  
16 H 0.26673  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999247448 - -10.258998952
2 C1 Val(2S) 1.075911851 - -0.465547231
3 C1 Ryd(3S) 0.002005603 - 0.686125016
4 C1 Ryd(4S) 0.000507987 - 0.726448752
5 C1 Ryd(5S) 0.000001496 - 23.046333658
6 C1 Val(2p) 0.993413726 - -0.289788037
7 C1 Ryd(4p) 0.002086347 - 0.447853466
8 C1 Ryd(3p) 0.000592488 - 0.315049737
9 C1 Ryd(5p) 0.000110623 - 3.011890069
10 C1 Val(2p) 1.036696443 - -0.284961544
11 C1 Ryd(4p) 0.000978766 - 0.352236966
12 C1 Ryd(3p) 0.000308780 - 0.179018355
13 C1 Ryd(5p) 0.000069835 - 2.986483574
14 C1 Val(2p) 1.196708070 - -0.286213709
15 C1 Ryd(4p) 0.001111081 - 0.416175963
16 C1 Ryd(3p) 0.000232014 - 0.159243938
17 C1 Ryd(5p) 0.000052892 - 3.051217278
18 C1 Ryd(3d) 0.001145013 - 1.503932551
19 C1 Ryd(4d) 0.000117272 - 2.987720572
20 C1 Ryd(3d) 0.000653612 - 1.427818392
21 C1 Ryd(4d) 0.000112312 - 2.738360849
22 C1 Ryd(3d) 0.000844071 - 1.454167459
23 C1 Ryd(4d) 0.000143649 - 2.799830399
24 C1 Ryd(3d) 0.000512727 - 1.545646190
25 C1 Ryd(4d) 0.000127130 - 2.989885652
26 C1 Ryd(3d) 0.001758729 - 1.555461795
27 C1 Ryd(4d) 0.000063851 - 3.025393736
28 C2 Cor(1S) 1.999166867 - -10.246712468
29 C2 Val(2S) 1.059227881 - -0.458941948
30 C2 Ryd(4S) 0.002614767 - 0.837470220
31 C2 Ryd(3S) 0.000622737 - 0.508337919
32 C2 Ryd(5S) 0.000002340 - 23.030382309
33 C2 Val(2p) 1.054722015 - -0.315204272
34 C2 Ryd(4p) 0.004225070 - 0.455135299
35 C2 Ryd(3p) 0.000309133 - 0.418454687
36 C2 Ryd(5p) 0.000112480 - 2.893330687
37 C2 Val(2p) 1.119502461 - -0.319114202
38 C2 Ryd(4p) 0.002256541 - 0.393095995
39 C2 Ryd(3p) 0.000288491 - 0.338237459
40 C2 Ryd(5p) 0.000078303 - 2.840519543
41 C2 Val(2p) 1.220196176 - -0.315170163
42 C2 Ryd(4p) 0.005145168 - 0.545533103
43 C2 Ryd(3p) 0.000243018 - 0.319878774
44 C2 Ryd(5p) 0.000086523 - 2.976786612
45 C2 Ryd(3d) 0.000577091 - 1.294469502
46 C2 Ryd(4d) 0.000154813 - 3.232265153
47 C2 Ryd(3d) 0.001074952 - 1.275524361
48 C2 Ryd(4d) 0.000218729 - 3.038547418
49 C2 Ryd(3d) 0.002305854 - 1.190469403
50 C2 Ryd(4d) 0.000156346 - 3.037743019
51 C2 Ryd(3d) 0.001298293 - 1.249992052
52 C2 Ryd(4d) 0.000181768 - 3.114129355
53 C2 Ryd(3d) 0.001173039 - 1.300676863
54 C2 Ryd(4d) 0.000222736 - 3.228426582
55 C3 Cor(1S) 1.999247551 - -10.336926195
56 C3 Val(2S) 1.030140028 - -0.488883316
57 C3 Ryd(3S) 0.001081343 - 0.680064204
58 C3 Ryd(4S) 0.000658077 - 1.119028603
59 C3 Ryd(5S) 0.000004376 - 22.109821181
60 C3 Val(2p) 0.840340300 - -0.294675333
61 C3 Ryd(3p) 0.002048509 - 0.366452539
62 C3 Ryd(4p) 0.000565816 - 0.522696076
63 C3 Ryd(5p) 0.000055216 - 2.860506611
64 C3 Val(2p) 0.673659415 - -0.333348388
65 C3 Ryd(3p) 0.001197244 - 0.335065863
66 C3 Ryd(4p) 0.000412766 - 0.491377813
67 C3 Ryd(5p) 0.000021062 - 2.456744793
68 C3 Val(2p) 1.109405106 - -0.301460175
69 C3 Ryd(4p) 0.002697032 - 0.506357081
70 C3 Ryd(3p) 0.000459309 - 0.391352915
71 C3 Ryd(5p) 0.000055795 - 2.891813294
72 C3 Ryd(3d) 0.000763978 - 1.714509311
73 C3 Ryd(4d) 0.000185338 - 2.876791774
74 C3 Ryd(3d) 0.000866742 - 1.660199865
75 C3 Ryd(4d) 0.000237672 - 2.799210859
76 C3 Ryd(3d) 0.000561852 - 1.495921117
77 C3 Ryd(4d) 0.000112167 - 2.559838998
78 C3 Ryd(3d) 0.000717341 - 1.594060314
79 C3 Ryd(4d) 0.000095506 - 2.722375547
80 C3 Ryd(3d) 0.001275662 - 1.647836636
81 C3 Ryd(4d) 0.000316111 - 2.862026820
82 H4 Val(1S) 0.777240545 - -0.174755037
83 H4 Ryd(2S) 0.000488766 - 0.877206233
84 H4 Ryd(3S) 0.000114688 - 1.598546465
85 H4 Ryd(2p) 0.000061015 - 2.076987432
86 H4 Ryd(2p) 0.000089630 - 1.867620171
87 H4 Ryd(2p) 0.000453965 - 2.559861374
88 C5 Cor(1S) 1.999323540 - -10.187233770
89 C5 Val(2S) 1.096635434 - -0.420905109
90 C5 Ryd(4S) 0.001026823 - 0.630564500
91 C5 Ryd(3S) 0.000190462 - 0.596942671
92 C5 Ryd(5S) 0.000000751 - 23.174013826
93 C5 Val(2p) 1.019967912 - -0.250753190
94 C5 Ryd(4p) 0.002054289 - 0.403108416
95 C5 Ryd(3p) 0.000410959 - 0.160400469
96 C5 Ryd(5p) 0.000079793 - 2.939073333
97 C5 Val(2p) 1.223947546 - -0.257951046
98 C5 Ryd(4p) 0.002020759 - 0.419532546
99 C5 Ryd(3p) 0.000128978 - 0.152829341
100 C5 Ryd(5p) 0.000020298 - 3.072110841
101 C5 Val(2p) 1.211644539 - -0.254693390
102 C5 Ryd(4p) 0.001653566 - 0.383842600
103 C5 Ryd(3p) 0.000122626 - 0.142467894
104 C5 Ryd(5p) 0.000019493 - 3.014424702
105 C5 Ryd(3d) 0.000770209 - 1.535631741
106 C5 Ryd(4d) 0.000097247 - 2.862595826
107 C5 Ryd(3d) 0.000353769 - 1.421213529
108 C5 Ryd(4d) 0.000177057 - 2.708245454
109 C5 Ryd(3d) 0.001250761 - 1.445912043
110 C5 Ryd(4d) 0.000029234 - 2.762262528
111 C5 Ryd(3d) 0.001222358 - 1.554132959
112 C5 Ryd(4d) 0.000036290 - 2.870424455
113 C5 Ryd(3d) 0.001755446 - 1.616110930
114 C5 Ryd(4d) 0.000024519 - 2.960364673
115 H6 Val(1S) 0.755273009 - -0.105574848
116 H6 Ryd(2S) 0.000458138 - 0.634066903
117 H6 Ryd(3S) 0.000085659 - 1.859768377
118 H6 Ryd(2p) 0.000178005 - 2.151134439
119 H6 Ryd(2p) 0.000171010 - 2.329375345
120 H6 Ryd(2p) 0.000119914 - 1.863561988
121 H7 Val(1S) 0.779390645 - -0.111486977
122 H7 Ryd(2S) 0.000627484 - 0.609666759
123 H7 Ryd(3S) 0.000091153 - 1.907746805
124 H7 Ryd(2p) 0.000153229 - 2.026238454
125 H7 Ryd(2p) 0.000193029 - 2.381995066
126 H7 Ryd(2p) 0.000132265 - 1.984763974
127 H8 Val(1S) 0.780054386 - -0.111847091
128 H8 Ryd(2S) 0.000606280 - 0.575392219
129 H8 Ryd(3S) 0.000094309 - 1.935979047
130 H8 Ryd(2p) 0.000129614 - 1.930399684
131 H8 Ryd(2p) 0.000111668 - 1.820354133
132 H8 Ryd(2p) 0.000247137 - 2.645662908
133 H9 Val(1S) 0.777868892 - -0.138869464
134 H9 Ryd(2S) 0.000796481 - 0.647006334
135 H9 Ryd(3S) 0.000118260 - 1.862447090
136 H9 Ryd(2p) 0.000129015 - 1.970323741
137 H9 Ryd(2p) 0.000101079 - 1.941753309
138 H9 Ryd(2p) 0.000346306 - 2.637540563
139 H10 Val(1S) 0.779945885 - -0.136426306
140 H10 Ryd(2S) 0.000807876 - 0.699331663
141 H10 Ryd(3S) 0.000140172 - 1.836376243
142 H10 Ryd(2p) 0.000135073 - 2.039063230
143 H10 Ryd(2p) 0.000287599 - 2.482879039
144 H10 Ryd(2p) 0.000134469 - 2.032723046
145 C11 Cor(1S) 1.999233000 - -10.238161679
146 C11 Val(2S) 1.109852572 - -0.482446148
147 C11 Ryd(4S) 0.002059448 - 0.664221989
148 C11 Ryd(3S) 0.000118898 - 0.449939387
149 C11 Ryd(5S) 0.000001838 - 22.982530563
150 C11 Val(2p) 1.149006550 - -0.325503276
151 C11 Ryd(4p) 0.003475633 - 0.343421512
152 C11 Ryd(3p) 0.000227167 - 0.118386366
153 C11 Ryd(5p) 0.000044297 - 2.942189082
154 C11 Val(2p) 1.185414111 - -0.327100300
155 C11 Ryd(4p) 0.001205655 - 0.333882945
156 C11 Ryd(3p) 0.000178752 - 0.104400504
157 C11 Ryd(5p) 0.000054840 - 2.972816400
158 C11 Val(2p) 1.229147982 - -0.317956396
159 C11 Ryd(4p) 0.003436001 - 0.411244587
160 C11 Ryd(3p) 0.000114170 - 0.104451794
161 C11 Ryd(5p) 0.000068540 - 3.019189498
162 C11 Ryd(3d) 0.001871405 - 1.546852406
163 C11 Ryd(4d) 0.000079280 - 3.027270457
164 C11 Ryd(3d) 0.001040302 - 1.327018025
165 C11 Ryd(4d) 0.000062140 - 2.817207054
166 C11 Ryd(3d) 0.001682448 - 1.418002280
167 C11 Ryd(4d) 0.000100231 - 2.909737879
168 C11 Ryd(3d) 0.000301546 - 1.214397819
169 C11 Ryd(4d) 0.000131808 - 2.763416167
170 C11 Ryd(3d) 0.001403877 - 1.409719912
171 C11 Ryd(4d) 0.000175147 - 2.920743109
172 H12 Val(1S) 0.714070251 - -0.155570934
173 H12 Ryd(2S) 0.000640844 - 0.672169086
174 H12 Ryd(3S) 0.000064941 - 1.758465838
175 H12 Ryd(2p) 0.000152066 - 1.888800285
176 H12 Ryd(2p) 0.000176061 - 2.267509916
177 H12 Ryd(2p) 0.000148895 - 2.083274813
178 H13 Val(1S) 0.748784430 - -0.150720801
179 H13 Ryd(2S) 0.000870082 - 0.635779657
180 H13 Ryd(3S) 0.000070918 - 1.795182214
181 H13 Ryd(2p) 0.000118604 - 1.915235398
182 H13 Ryd(2p) 0.000121787 - 1.904143032
183 H13 Ryd(2p) 0.000252333 - 2.511689503
184 H14 Val(1S) 0.683853078 - -0.169507509
185 H14 Ryd(2S) 0.000631958 - 0.702451320
186 H14 Ryd(3S) 0.000051242 - 1.709703230
187 H14 Ryd(2p) 0.000253377 - 2.286245235
188 H14 Ryd(2p) 0.000150818 - 2.060334503
189 H14 Ryd(2p) 0.000102422 - 1.722911946
190 H15 Val(1S) 0.742709768 - -0.147362049
191 H15 Ryd(2S) 0.001146106 - 0.662847622
192 H15 Ryd(3S) 0.000100933 - 1.861695504
193 H15 Ryd(2p) 0.000133125 - 2.012558699
194 H15 Ryd(2p) 0.000113826 - 1.937132513
195 H15 Ryd(2p) 0.000322839 - 2.691951056
196 H16 Val(1S) 0.731565323 - -0.145163201
197 H16 Ryd(2S) 0.001031646 - 0.635574692
198 H16 Ryd(3S) 0.000106883 - 1.881298093
199 H16 Ryd(2p) 0.000137704 - 2.087615972
200 H16 Ryd(2p) 0.000297878 - 2.532951558
201 H16 Ryd(2p) 0.000132192 - 2.031707139

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(21.95%)p3.55(77.94%)d0.00(0.11%) 0.830341691 - -0.327647409
2 BD(1)C2(C1) 2s(21.75%)p3.59(78.08%)d0.01(0.17%) 0.980637724 - -0.339316505
3 BD(1)C1(C5) 1s(28.65%)p2.49(71.27%)d0.00(0.08%) 1.041855369 - -0.315390816
4 BD(1)C5(C1) 5s(28.26%)p2.53(71.61%)d0.00(0.13%) 0.919496662 - -0.269777980
5 BD(1)C1(H9) 1s(25.00%)p3.00(74.89%)d0.00(0.11%) 1.219397647 - -0.337777524
6 BD(1)H9(C1) 9s(99.96%)p0.00(0.04%) 0.778175484 - -0.136677821
7 BD(1)C1(H10) 1s(24.41%)p3.09(75.47%)d0.00(0.12%) 1.218319590 - -0.333872383
8 BD(1)H10(C1) 10s(99.96%)p0.00(0.04%) 0.780233789 - -0.134269946
9 BD(1)C2(C3) 2s(30.24%)p2.30(69.60%)d0.01(0.16%) 1.001455527 - -0.325585970
10 BD(1)C3(C2) 3s(36.97%)p1.70(62.93%)d0.00(0.10%) 0.997976461 - -0.329774125
11 BD(1)C2(H15) 2s(24.40%)p3.09(75.50%)d0.00(0.10%) 1.241303426 - -0.363141094
12 BD(1)H15(C2) 15s(99.97%)p0.00(0.03%) 0.742974205 - -0.144987207
13 BD(1)C2(H16) 2s(23.68%)p3.22(76.22%)d0.00(0.10%) 1.240958210 - -0.361105630
14 BD(1)H16(C2) 16s(99.96%)p0.00(0.04%) 0.731836498 - -0.143065382
15 BD(1)C3(H4) 3s(27.54%)p2.63(72.36%)d0.00(0.11%) 1.217631435 - -0.382509473
16 BD(1)H4(C3) 4s(99.95%)p0.00(0.05%) 0.777647218 - -0.171959160
17 BD(1)C3(C11) 3s(35.33%)p1.83(64.58%)d0.00(0.09%) 1.004600088 - -0.345867813
18 BD(1)C11(C3) 11s(30.43%)p2.28(69.41%)d0.01(0.15%) 0.995033513 - -0.332684222
19 BD(1)C5(H6) 5s(23.14%)p3.32(76.75%)d0.00(0.11%) 1.211259719 - -0.297827791
20 BD(1)H6(C5) 6s(99.97%)p0.00(0.03%) 0.755480572 - -0.104168954
21 BD(1)C5(H7) 5s(24.30%)p3.11(75.59%)d0.00(0.11%) 1.215079134 - -0.299978999
22 BD(1)H7(C5) 7s(99.97%)p0.00(0.03%) 0.779596267 - -0.110000914
23 BD(1)C5(H8) 5s(24.35%)p3.10(75.54%)d0.00(0.11%) 1.214880689 - -0.300055321
24 BD(1)H8(C5) 8s(99.97%)p0.00(0.03%) 0.780263106 - -0.110329076
25 BD(1)C11(H12) 11s(23.13%)p3.32(76.75%)d0.01(0.12%) 1.234709471 - -0.366772879
26 BD(1)H12(C11) 12s(99.97%)p0.00(0.03%) 0.714272719 - -0.153946939
27 BD(1)C11(H13) 11s(25.83%)p2.87(74.08%)d0.00(0.09%) 1.243625022 - -0.366772173
28 BD(1)H13(C11) 13s(99.97%)p0.00(0.03%) 0.748984578 - -0.148776966
29 BD(1)C11(H14) 11s(20.70%)p3.82(79.15%)d0.01(0.15%) 1.210165772 - -0.368754963
30 BD(1)H14(C11) 14s(99.97%)p0.00(0.03%) 0.684068166 - -0.168215935
31 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999215329 - -10.258013003
32 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999165879 - -10.246645712
33 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999247918 - -10.337084461
34 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999317390 - -10.187038801
35 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999230967 - -10.238257018
36 LP*(1)C3 s(0.13%)p99.99(99.83%)d0.31(0.04%) 0.439128776 - -0.340534219
37 RY*(1)C1 s(28.43%)p2.11(59.97%)d0.41(11.60%) 0.002455106 - 0.800438720
38 RY*(2)C1 s(0.04%)p99.99(83.61%)d99.99(16.35%) 0.001490368 - 0.784173491
39 RY*(3)C1 s(24.15%)p2.01(48.47%)d1.13(27.38%) 0.000812388 - 1.153324751
40 RY*(4)C1 s(35.13%)p1.06(37.20%)d0.79(27.67%) 0.000581044 - 1.126211166
41 RY*(5)C1 s(22.77%)p3.06(69.74%)d0.33(7.48%) 0.000433174 - 0.954150463
42 RY*(6)C1 s(24.41%)p1.97(48.12%)d1.13(27.47%) 0.000194301 - 1.214142565
43 RY*(7)C1 s(19.23%)p0.89(17.02%)d3.31(63.74%) 0.000144296 - 1.014821752
44 RY*(8)C1 s(6.16%)p2.22(13.69%)d13.00(80.15%) 0.000123716 - 2.524931175
45 RY*(9)C1 s(3.73%)p11.09(41.31%)d14.75(54.96%) 0.000063486 - 1.212435095
46 RY*(10)C1 s(0.61%)p53.09(32.55%)d99.99(66.84%) 0.000032552 - 1.386539951
47 RY*(11)C1 s(0.85%)p75.17(63.81%)d41.63(35.34%) 0.000032191 - 0.723626577
48 RY*(12)C1 s(2.54%)p34.92(88.72%)d3.44(8.74%) 0.000000321 - 2.808095896
49 RY*(13)C1 s(1.13%)p41.54(46.82%)d46.18(52.05%) 0.000007270 - 1.380043525
50 RY*(14)C1 s(4.90%)p1.55(7.57%)d17.88(87.54%) 0.000000874 - 2.029198841
51 RY*(15)C1 s(8.52%)p9.41(80.22%)d1.32(11.26%) 0.000004508 - 2.687296231
52 RY*(16)C1 s(8.30%)p10.50(87.17%)d0.55(4.53%) 0.000003431 - 2.205563586
53 RY*(17)C1 s(2.52%)p4.90(12.34%)d33.83(85.14%) 0.000000957 - 1.401716086
54 RY*(18)C1 s(3.42%)p4.84(16.58%)d23.37(80.00%) 0.000001627 - 2.542776086
55 RY*(19)C1 s(99.80%)p0.00(0.14%)d0.00(0.06%) 0.000000214 - 22.995866613
56 RY*(20)C1 s(2.75%)p6.79(18.66%)d28.57(78.59%) 0.000000239 - 2.137148833
57 RY*(21)C1 s(0.44%)p37.74(16.51%)d99.99(83.05%) 0.000001495 - 1.391936146
58 RY*(22)C1 s(0.15%)p66.86(10.21%)d99.99(89.64%) 0.000000638 - 2.919048481
59 RY*(1)C2 s(1.37%)p67.42(92.67%)d4.33(5.96%) 0.006965983 - 0.671381267
60 RY*(2)C2 s(20.23%)p3.54(71.56%)d0.41(8.21%) 0.002568554 - 0.699832699
61 RY*(3)C2 s(55.70%)p0.56(31.17%)d0.24(13.13%) 0.001230174 - 1.221245831
62 RY*(4)C2 s(53.18%)p0.46(24.62%)d0.42(22.20%) 0.000584009 - 0.977917762
63 RY*(5)C2 s(5.35%)p6.11(32.71%)d11.58(61.94%) 0.000437031 - 1.369322232
64 RY*(6)C2 s(3.19%)p23.12(73.75%)d7.23(23.06%) 0.000256708 - 0.884178553
65 RY*(7)C2 s(3.01%)p27.36(82.41%)d4.84(14.58%) 0.000187534 - 0.624553308
66 RY*(8)C2 s(1.15%)p50.61(58.25%)d35.28(40.60%) 0.000125795 - 0.561609281
67 RY*(9)C2 s(14.82%)p2.44(36.20%)d3.31(48.98%) 0.000082982 - 1.635589950
68 RY*(10)C2 s(0.37%)p44.75(16.42%)d99.99(83.22%) 0.000091513 - 2.155040291
69 RY*(11)C2 s(2.78%)p11.42(31.77%)d23.52(65.45%) 0.000062086 - 1.248000013
70 RY*(12)C2 s(2.86%)p7.26(20.79%)d26.67(76.35%) 0.000036870 - 1.388010214
71 RY*(13)C2 s(5.40%)p13.27(71.64%)d4.25(22.96%) 0.000001078 - 1.077103753
72 RY*(14)C2 s(1.88%)p8.56(16.06%)d43.74(82.06%) 0.000004681 - 2.819344004
73 RY*(15)C2 s(3.29%)p19.66(64.60%)d9.77(32.11%) 0.000000780 - 1.875734403
74 RY*(16)C2 s(3.83%)p4.93(18.88%)d20.20(77.30%) 0.000000807 - 2.236625088
75 RY*(17)C2 s(12.19%)p6.17(75.25%)d1.03(12.56%) 0.000001856 - 1.687502961
76 RY*(18)C2 s(0.31%)p26.48(8.33%)d99.99(91.36%) 0.000000127 - 2.996548141
77 RY*(19)C2 s(99.42%)p0.00(0.25%)d0.00(0.33%) 0.000000374 - 22.903067993
78 RY*(20)C2 s(6.94%)p1.08(7.50%)d12.33(85.56%) 0.000001022 - 2.874657581
79 RY*(21)C2 s(1.34%)p46.59(62.44%)d27.03(36.22%) 0.000002147 - 2.480295743
80 RY*(22)C2 s(1.33%)p2.50(3.34%)d71.50(95.33%) 0.000000713 - 3.112497109
81 RY*(1)C3 s(5.03%)p15.62(78.53%)d3.27(16.44%) 0.003081779 - 0.922377972
82 RY*(2)C3 s(0.92%)p99.99(96.76%)d2.53(2.32%) 0.002264564 - 0.551374881
83 RY*(3)C3 s(65.24%)p0.22(14.12%)d0.32(20.64%) 0.001084209 - 0.995012795
84 RY*(4)C3 s(21.27%)p1.58(33.61%)d2.12(45.12%) 0.000830111 - 1.143769511
85 RY*(5)C3 s(1.33%)p41.16(54.91%)d32.80(43.76%) 0.000489977 - 1.292227723
86 RY*(6)C3 s(2.85%)p19.90(56.76%)d14.16(40.39%) 0.000350230 - 1.151800064
87 RY*(7)C3 s(8.01%)p6.09(48.79%)d5.39(43.19%) 0.000223036 - 1.778203771
88 RY*(8)C3 s(36.93%)p0.39(14.26%)d1.32(48.82%) 0.000100705 - 1.493951343
89 RY*(9)C3 s(2.50%)p14.26(35.64%)d24.75(61.86%) 0.000077014 - 2.036065646
90 RY*(10)C3 s(0.47%)p99.99(58.90%)d86.55(40.63%) 0.000055437 - 0.849508858
91 RY*(11)C3 s(98.49%)p0.01(0.91%)d0.01(0.60%) 0.000000125 - 21.638158396
92 RY*(12)C3 s(7.58%)p10.21(77.36%)d1.99(15.06%) 0.000001890 - 2.493177907
93 RY*(13)C3 s(0.11%)p99.99(96.63%)d30.11(3.26%) 0.000001976 - 2.409088948
94 RY*(14)C3 s(1.94%)p4.47(8.66%)d46.20(89.41%) 0.000008292 - 2.885619334
95 RY*(15)C3 s(12.73%)p2.21(28.18%)d4.64(59.08%) 0.000004984 - 1.033557881
96 RY*(16)C3 s(0.19%)p99.99(95.41%)d23.74(4.41%) 0.000000659 - 2.620540683
97 RY*(17)C3 s(3.40%)p2.84(9.63%)d25.62(86.98%) 0.000002881 - 2.106863311
98 RY*(18)C3 s(17.07%)p0.75(12.80%)d4.11(70.13%) 0.000000731 - 2.127288549
99 RY*(19)C3 s(0.71%)p72.10(51.41%)d67.16(47.88%) 0.000000610 - 1.050927087
100 RY*(20)C3 s(0.58%)p3.76(2.19%)d99.99(97.23%) 0.000005834 - 2.459865847
101 RY*(21)C3 s(3.05%)p0.60(1.83%)d31.20(95.12%) 0.000002469 - 1.606506030
102 RY*(22)C3 s(9.65%)p2.38(23.02%)d6.97(67.33%) 0.000009125 - 1.998642359
103 RY*(1)H4 s(99.79%)p0.00(0.21%) 0.000493194 - 0.881243650
104 RY*(2)H4 s(74.87%)p0.34(25.13%) 0.000134983 - 1.930431032
105 RY*(3)H4 s(0.90%)p99.99(99.10%) 0.000072296 - 2.141049060
106 RY*(4)H4 s(0.42%)p99.99(99.58%) 0.000046955 - 1.898432259
107 RY*(5)H4 s(24.06%)p3.16(75.94%) 0.000053962 - 2.126269796
108 RY*(1)C5 s(3.93%)p22.69(89.14%)d1.76(6.93%) 0.002153960 - 0.623444282
109 RY*(2)C5 s(0.14%)p99.99(86.89%)d95.21(12.97%) 0.001729948 - 0.702030390
110 RY*(3)C5 s(31.81%)p2.11(67.11%)d0.03(1.08%) 0.000575846 - 1.040701166
111 RY*(4)C5 s(26.00%)p2.19(56.92%)d0.66(17.08%) 0.000228247 - 0.541821498
112 RY*(5)C5 s(0.17%)p99.99(34.48%)d99.99(65.35%) 0.000102680 - 0.619235393
113 RY*(6)C5 s(15.84%)p3.20(50.74%)d2.11(33.42%) 0.000091738 - 0.817942135
114 RY*(7)C5 s(99.73%)p0.00(0.17%)d0.00(0.10%) 0.000000112 - 23.117716809
115 RY*(8)C5 s(80.61%)p0.23(18.84%)d0.01(0.55%) 0.000008970 - 0.556155242
116 RY*(9)C5 s(1.58%)p62.06(98.25%)d0.11(0.17%) 0.000002953 - 2.978124203
117 RY*(10)C5 s(24.51%)p3.04(74.58%)d0.04(0.91%) 0.000005489 - 0.274010085
118 RY*(11)C5 s(4.13%)p12.11(50.06%)d11.08(45.80%) 0.000000502 - 0.715355322
119 RY*(12)C5 s(0.72%)p99.99(98.82%)d0.65(0.47%) 0.000001657 - 2.898912988
120 RY*(13)C5 s(0.25%)p99.99(36.55%)d99.99(63.20%) 0.000003147 - 1.119762456
121 RY*(14)C5 s(1.47%)p6.75(9.89%)d60.43(88.64%) 0.000003653 - 2.869984513
122 RY*(15)C5 s(4.31%)p22.20(95.64%)d0.01(0.05%) 0.000000520 - 2.175794271
123 RY*(16)C5 s(0.11%)p99.99(15.18%)d99.99(84.71%) 0.000001202 - 2.770083448
124 RY*(17)C5 s(0.15%)p18.73(2.89%)d99.99(96.95%) 0.000001701 - 1.413158567
125 RY*(18)C5 s(0.43%)p5.60(2.38%)d99.99(97.20%) 0.000000757 - 2.733903721
126 RY*(19)C5 s(2.54%)p1.58(4.03%)d36.75(93.43%) 0.000008381 - 1.522126227
127 RY*(20)C5 s(0.64%)p3.64(2.35%)d99.99(97.01%) 0.000006043 - 2.836423034
128 RY*(21)C5 s(0.73%)p5.23(3.82%)d99.99(95.45%) 0.000002287 - 1.567345603
129 RY*(22)C5 s(0.14%)p12.64(1.78%)d99.99(98.08%) 0.000001271 - 2.915316308
130 RY*(1)H6 s(92.26%)p0.08(7.74%) 0.000494343 - 0.807949158
131 RY*(2)H6 s(43.15%)p1.32(56.85%) 0.000126459 - 1.910189770
132 RY*(3)H6 s(4.31%)p22.21(95.69%) 0.000118418 - 1.802190938
133 RY*(4)H6 s(52.83%)p0.89(47.17%) 0.000049178 - 1.950140300
134 RY*(5)H6 s(7.47%)p12.39(92.53%) 0.000016765 - 2.366030992
135 RY*(1)H7 s(95.55%)p0.05(4.45%) 0.000655548 - 0.725145642
136 RY*(2)H7 s(7.02%)p13.24(92.98%) 0.000125079 - 1.852450024
137 RY*(3)H7 s(38.39%)p1.60(61.61%) 0.000133797 - 1.872267626
138 RY*(4)H7 s(55.07%)p0.82(44.93%) 0.000051844 - 1.944729394
139 RY*(5)H7 s(4.00%)p23.98(96.00%) 0.000025270 - 2.514332307
140 RY*(1)H8 s(95.69%)p0.04(4.31%) 0.000632219 - 0.692361626
141 RY*(2)H8 s(41.74%)p1.40(58.26%) 0.000143837 - 1.875953380
142 RY*(3)H8 s(3.52%)p27.39(96.48%) 0.000120307 - 1.840471842
143 RY*(4)H8 s(55.38%)p0.81(44.62%) 0.000055629 - 1.967841226
144 RY*(5)H8 s(3.69%)p26.10(96.31%) 0.000028295 - 2.529641901
145 RY*(1)H9 s(94.08%)p0.06(5.92%) 0.000845417 - 0.732554283
146 RY*(2)H9 s(67.67%)p0.48(32.33%) 0.000149165 - 1.819703541
147 RY*(3)H9 s(3.43%)p28.14(96.57%) 0.000105484 - 1.940260499
148 RY*(4)H9 s(28.50%)p2.51(71.50%) 0.000054713 - 2.009440112
149 RY*(5)H9 s(6.35%)p14.76(93.65%) 0.000029769 - 2.554920960
150 RY*(1)H10 s(95.43%)p0.05(4.57%) 0.000846553 - 0.771873176
151 RY*(2)H10 s(78.08%)p0.28(21.92%) 0.000161965 - 1.787900756
152 RY*(3)H10 s(0.83%)p99.99(99.17%) 0.000112205 - 1.948770523
153 RY*(4)H10 s(22.52%)p3.44(77.48%) 0.000064902 - 1.996364979
154 RY*(5)H10 s(3.18%)p30.45(96.82%) 0.000031660 - 2.583307426
155 RY*(1)C11 s(7.65%)p11.20(85.69%)d0.87(6.66%) 0.005087233 - 0.600791602
156 RY*(2)C11 s(23.59%)p2.90(68.43%)d0.34(7.98%) 0.001181419 - 0.871377170
157 RY*(3)C11 s(7.86%)p10.86(85.44%)d0.85(6.70%) 0.000701309 - 0.955080882
158 RY*(4)C11 s(25.17%)p0.76(19.13%)d2.21(55.70%) 0.000308308 - 0.654338345
159 RY*(5)C11 s(5.14%)p9.26(47.63%)d9.18(47.23%) 0.000190481 - 0.701078671
160 RY*(6)C11 s(5.45%)p7.28(39.69%)d10.06(54.85%) 0.000144885 - 0.812971924
161 RY*(7)C11 s(5.35%)p9.99(53.47%)d7.69(41.18%) 0.000066110 - 0.606106438
162 RY*(8)C11 s(0.59%)p58.50(34.53%)d99.99(64.88%) 0.000002589 - 1.043106494
163 RY*(9)C11 s(1.07%)p85.94(91.70%)d6.78(7.23%) 0.000006245 - 2.640487031
164 RY*(10)C11 s(67.56%)p0.43(29.38%)d0.05(3.06%) 0.000009664 - 0.496494832
165 RY*(11)C11 s(0.40%)p99.99(91.43%)d20.22(8.16%) 0.000008163 - 0.239732072
166 RY*(12)C11 s(2.16%)p42.16(90.94%)d3.20(6.90%) 0.000001075 - 2.584536996
167 RY*(13)C11 s(24.52%)p1.54(37.88%)d1.53(37.60%) 0.000001136 - 0.992395894
168 RY*(14)C11 s(5.17%)p0.51(2.62%)d17.85(92.21%) 0.000000280 - 3.086849556
169 RY*(15)C11 s(11.92%)p7.06(84.15%)d0.33(3.92%) 0.000001449 - 2.568638339
170 RY*(16)C11 s(0.20%)p22.24(4.39%)d99.99(95.41%) 0.000000512 - 3.124208410
171 RY*(17)C11 s(98.67%)p0.00(0.41%)d0.01(0.91%) 0.000000190 - 22.743139706
172 RY*(18)C11 s(0.06%)p42.96(2.65%)d99.99(97.29%) 0.000001710 - 3.002965060
173 RY*(19)C11 s(2.94%)p8.08(23.74%)d24.95(73.32%) 0.000003354 - 0.991222187
174 RY*(20)C11 s(2.11%)p1.02(2.16%)d45.29(95.72%) 0.000000766 - 2.834552593
175 RY*(21)C11 s(1.27%)p1.81(2.29%)d76.14(96.45%) 0.000005008 - 1.359217809
176 RY*(22)C11 s(1.03%)p2.78(2.86%)d93.34(96.11%) 0.000001007 - 2.873821184
177 RY*(1)H12 s(93.96%)p0.06(6.04%) 0.000680184 - 0.786060310
178 RY*(2)H12 s(0.33%)p99.99(99.67%) 0.000121478 - 1.792181351
179 RY*(3)H12 s(33.38%)p2.00(66.62%) 0.000102659 - 2.033125770
180 RY*(4)H12 s(57.63%)p0.74(42.37%) 0.000049411 - 1.932858996
181 RY*(5)H12 s(14.73%)p5.79(85.27%) 0.000026609 - 2.124369518
182 RY*(1)H13 s(96.54%)p0.04(3.46%) 0.000900836 - 0.702664940
183 RY*(2)H13 s(16.65%)p5.01(83.35%) 0.000113091 - 1.995600106
184 RY*(3)H13 s(9.79%)p9.21(90.21%) 0.000115964 - 1.792191941
185 RY*(4)H13 s(50.83%)p0.97(49.17%) 0.000066758 - 2.156939609
186 RY*(5)H13 s(26.22%)p2.81(73.78%) 0.000036928 - 2.112689373
187 RY*(1)H14 s(90.44%)p0.11(9.56%) 0.000695012 - 0.859102335
188 RY*(2)H14 s(9.81%)p9.20(90.19%) 0.000115788 - 1.852527879
189 RY*(3)H14 s(7.13%)p13.03(92.87%) 0.000103367 - 1.859942888
190 RY*(4)H14 s(75.93%)p0.32(24.07%) 0.000043562 - 1.948328264
191 RY*(5)H14 s(16.72%)p4.98(83.28%) 0.000017000 - 1.960453295
192 RY*(1)H15 s(96.55%)p0.04(3.45%) 0.001188845 - 0.718283613
193 RY*(2)H15 s(6.87%)p13.57(93.13%) 0.000151207 - 1.904371466
194 RY*(3)H15 s(58.41%)p0.71(41.59%) 0.000123106 - 2.037273447
195 RY*(4)H15 s(32.73%)p2.06(67.27%) 0.000056527 - 2.019381753
196 RY*(5)H15 s(5.48%)p17.24(94.52%) 0.000032708 - 2.484500273
197 RY*(1)H16 s(96.56%)p0.04(3.44%) 0.001068556 - 0.698520606
198 RY*(2)H16 s(9.99%)p9.01(90.01%) 0.000159779 - 1.859298868
199 RY*(3)H16 s(60.81%)p0.64(39.19%) 0.000123682 - 2.082992319
200 RY*(4)H16 s(29.50%)p2.39(70.50%) 0.000055533 - 1.982894740
201 RY*(5)H16 s(3.17%)p30.52(96.83%) 0.000027579 - 2.543343102

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 604, 605 1.794061116 - -0.726892528
2 BD(1)C1-C5 606, 607 1.956196260 - -0.789608853
3 BD(1)C1-H9 608, 609 1.983302364 - -0.697871355
4 BD(1)C1-H10 610, 611 1.984507317 - -0.695221791
5 BD(1)C2-C3 612, 613 1.987361934 - -0.933033192
6 BD(1)C2-H15 614, 615 1.969258669 - -0.711282782
7 BD(1)C2-H16 616, 617 1.959115528 - -0.707546681
8 BD(1)C3-H4 618, 619 1.976892950 - -0.762851894
9 BD(1)C3-C11 620, 621 1.990441515 - -0.918742284
10 BD(1)C5-H6 622, 623 1.961892302 - -0.650289260
11 BD(1)C5-H7 624, 625 1.988468903 - -0.659491131
12 BD(1)C5-H8 626, 627 1.988756557 - -0.659551519
13 BD(1)C11-H12 628, 629 1.942382943 - -0.706893693
14 BD(1)C11-H13 630, 631 1.984584626 - -0.715965440
15 BD(1)C11-H14 632, 633 1.890226293 - -0.697636079
16 CR(1)C1 634 1.999215329 - -10.258013003
17 CR(1)C2 635 1.999165879 - -10.246645712
18 CR(1)C3 636 1.999247918 - -10.337084461
19 CR(1)C5 637 1.999317390 - -10.187038801
20 CR(1)C11 638 1.999230967 - -10.238257018
21 LP*(1)C3 639 0.439128776 - -0.340534219
22 RY*(1)C1 640 0.002455106 - 0.800438720
23 RY*(2)C1 641 0.001490368 - 0.784173491
24 RY*(3)C1 642 0.000812388 - 1.153324751
25 RY*(4)C1 643 0.000581044 - 1.126211166
26 RY*(5)C1 644 0.000433174 - 0.954150463
27 RY*(6)C1 645 0.000194301 - 1.214142565
28 RY*(7)C1 646 0.000144296 - 1.014821752
29 RY*(8)C1 647 0.000123716 - 2.524931175
30 RY*(9)C1 648 0.000063486 - 1.212435095
31 RY*(10)C1 649 0.000032552 - 1.386539951
32 RY*(11)C1 650 0.000032191 - 0.723626577
33 RY*(12)C1 651 0.000000321 - 2.808095896
34 RY*(13)C1 652 0.000007270 - 1.380043525
35 RY*(14)C1 653 0.000000874 - 2.029198841
36 RY*(15)C1 654 0.000004508 - 2.687296231
37 RY*(16)C1 655 0.000003431 - 2.205563586
38 RY*(17)C1 656 0.000000957 - 1.401716086
39 RY*(18)C1 657 0.000001627 - 2.542776086
40 RY*(19)C1 658 0.000000214 - 22.995866613
41 RY*(20)C1 659 0.000000239 - 2.137148833
42 RY*(21)C1 660 0.000001495 - 1.391936146
43 RY*(22)C1 661 0.000000638 - 2.919048481
44 RY*(1)C2 662 0.006965983 - 0.671381267
45 RY*(2)C2 663 0.002568554 - 0.699832699
46 RY*(3)C2 664 0.001230174 - 1.221245831
47 RY*(4)C2 665 0.000584009 - 0.977917762
48 RY*(5)C2 666 0.000437031 - 1.369322232
49 RY*(6)C2 667 0.000256708 - 0.884178553
50 RY*(7)C2 668 0.000187534 - 0.624553308
51 RY*(8)C2 669 0.000125795 - 0.561609281
52 RY*(9)C2 670 0.000082982 - 1.635589950
53 RY*(10)C2 671 0.000091513 - 2.155040291
54 RY*(11)C2 672 0.000062086 - 1.248000013
55 RY*(12)C2 673 0.000036870 - 1.388010214
56 RY*(13)C2 674 0.000001078 - 1.077103753
57 RY*(14)C2 675 0.000004681 - 2.819344004
58 RY*(15)C2 676 0.000000780 - 1.875734403
59 RY*(16)C2 677 0.000000807 - 2.236625088
60 RY*(17)C2 678 0.000001856 - 1.687502961
61 RY*(18)C2 679 0.000000127 - 2.996548141
62 RY*(19)C2 680 0.000000374 - 22.903067993
63 RY*(20)C2 681 0.000001022 - 2.874657581
64 RY*(21)C2 682 0.000002147 - 2.480295743
65 RY*(22)C2 683 0.000000713 - 3.112497109
66 RY*(1)C3 684 0.003081779 - 0.922377972
67 RY*(2)C3 685 0.002264564 - 0.551374881
68 RY*(3)C3 686 0.001084209 - 0.995012795
69 RY*(4)C3 687 0.000830111 - 1.143769511
70 RY*(5)C3 688 0.000489977 - 1.292227723
71 RY*(6)C3 689 0.000350230 - 1.151800064
72 RY*(7)C3 690 0.000223036 - 1.778203771
73 RY*(8)C3 691 0.000100705 - 1.493951343
74 RY*(9)C3 692 0.000077014 - 2.036065646
75 RY*(10)C3 693 0.000055437 - 0.849508858
76 RY*(11)C3 694 0.000000125 - 21.638158396
77 RY*(12)C3 695 0.000001890 - 2.493177907
78 RY*(13)C3 696 0.000001976 - 2.409088948
79 RY*(14)C3 697 0.000008292 - 2.885619334
80 RY*(15)C3 698 0.000004984 - 1.033557881
81 RY*(16)C3 699 0.000000659 - 2.620540683
82 RY*(17)C3 700 0.000002881 - 2.106863311
83 RY*(18)C3 701 0.000000731 - 2.127288549
84 RY*(19)C3 702 0.000000610 - 1.050927087
85 RY*(20)C3 703 0.000005834 - 2.459865847
86 RY*(21)C3 704 0.000002469 - 1.606506030
87 RY*(22)C3 705 0.000009125 - 1.998642359
88 RY*(1)H4 706 0.000493194 - 0.881243650
89 RY*(2)H4 707 0.000134983 - 1.930431032
90 RY*(3)H4 708 0.000072296 - 2.141049060
91 RY*(4)H4 709 0.000046955 - 1.898432259
92 RY*(5)H4 710 0.000053962 - 2.126269796
93 RY*(1)C5 711 0.002153960 - 0.623444282
94 RY*(2)C5 712 0.001729948 - 0.702030390
95 RY*(3)C5 713 0.000575846 - 1.040701166
96 RY*(4)C5 714 0.000228247 - 0.541821498
97 RY*(5)C5 715 0.000102680 - 0.619235393
98 RY*(6)C5 716 0.000091738 - 0.817942135
99 RY*(7)C5 717 0.000000112 - 23.117716809
100 RY*(8)C5 718 0.000008970 - 0.556155242
101 RY*(9)C5 719 0.000002953 - 2.978124203
102 RY*(10)C5 720 0.000005489 - 0.274010085
103 RY*(11)C5 721 0.000000502 - 0.715355322
104 RY*(12)C5 722 0.000001657 - 2.898912988
105 RY*(13)C5 723 0.000003147 - 1.119762456
106 RY*(14)C5 724 0.000003653 - 2.869984513
107 RY*(15)C5 725 0.000000520 - 2.175794271
108 RY*(16)C5 726 0.000001202 - 2.770083448
109 RY*(17)C5 727 0.000001701 - 1.413158567
110 RY*(18)C5 728 0.000000757 - 2.733903721
111 RY*(19)C5 729 0.000008381 - 1.522126227
112 RY*(20)C5 730 0.000006043 - 2.836423034
113 RY*(21)C5 731 0.000002287 - 1.567345603
114 RY*(22)C5 732 0.000001271 - 2.915316308
115 RY*(1)H6 733 0.000494343 - 0.807949158
116 RY*(2)H6 734 0.000126459 - 1.910189770
117 RY*(3)H6 735 0.000118418 - 1.802190938
118 RY*(4)H6 736 0.000049178 - 1.950140300
119 RY*(5)H6 737 0.000016765 - 2.366030992
120 RY*(1)H7 738 0.000655548 - 0.725145642
121 RY*(2)H7 739 0.000125079 - 1.852450024
122 RY*(3)H7 740 0.000133797 - 1.872267626
123 RY*(4)H7 741 0.000051844 - 1.944729394
124 RY*(5)H7 742 0.000025270 - 2.514332307
125 RY*(1)H8 743 0.000632219 - 0.692361626
126 RY*(2)H8 744 0.000143837 - 1.875953380
127 RY*(3)H8 745 0.000120307 - 1.840471842
128 RY*(4)H8 746 0.000055629 - 1.967841226
129 RY*(5)H8 747 0.000028295 - 2.529641901
130 RY*(1)H9 748 0.000845417 - 0.732554283
131 RY*(2)H9 749 0.000149165 - 1.819703541
132 RY*(3)H9 750 0.000105484 - 1.940260499
133 RY*(4)H9 751 0.000054713 - 2.009440112
134 RY*(5)H9 752 0.000029769 - 2.554920960
135 RY*(1)H10 753 0.000846553 - 0.771873176
136 RY*(2)H10 754 0.000161965 - 1.787900756
137 RY*(3)H10 755 0.000112205 - 1.948770523
138 RY*(4)H10 756 0.000064902 - 1.996364979
139 RY*(5)H10 757 0.000031660 - 2.583307426
140 RY*(1)C11 758 0.005087233 - 0.600791602
141 RY*(2)C11 759 0.001181419 - 0.871377170
142 RY*(3)C11 760 0.000701309 - 0.955080882
143 RY*(4)C11 761 0.000308308 - 0.654338345
144 RY*(5)C11 762 0.000190481 - 0.701078671
145 RY*(6)C11 763 0.000144885 - 0.812971924
146 RY*(7)C11 764 0.000066110 - 0.606106438
147 RY*(8)C11 765 0.000002589 - 1.043106494
148 RY*(9)C11 766 0.000006245 - 2.640487031
149 RY*(10)C11 767 0.000009664 - 0.496494832
150 RY*(11)C11 768 0.000008163 - 0.239732072
151 RY*(12)C11 769 0.000001075 - 2.584536996
152 RY*(13)C11 770 0.000001136 - 0.992395894
153 RY*(14)C11 771 0.000000280 - 3.086849556
154 RY*(15)C11 772 0.000001449 - 2.568638339
155 RY*(16)C11 773 0.000000512 - 3.124208410
156 RY*(17)C11 774 0.000000190 - 22.743139706
157 RY*(18)C11 775 0.000001710 - 3.002965060
158 RY*(19)C11 776 0.000003354 - 0.991222187
159 RY*(20)C11 777 0.000000766 - 2.834552593
160 RY*(21)C11 778 0.000005008 - 1.359217809
161 RY*(22)C11 779 0.000001007 - 2.873821184
162 RY*(1)H12 780 0.000680184 - 0.786060310
163 RY*(2)H12 781 0.000121478 - 1.792181351
164 RY*(3)H12 782 0.000102659 - 2.033125770
165 RY*(4)H12 783 0.000049411 - 1.932858996
166 RY*(5)H12 784 0.000026609 - 2.124369518
167 RY*(1)H13 785 0.000900836 - 0.702664940
168 RY*(2)H13 786 0.000113091 - 1.995600106
169 RY*(3)H13 787 0.000115964 - 1.792191941
170 RY*(4)H13 788 0.000066758 - 2.156939609
171 RY*(5)H13 789 0.000036928 - 2.112689373
172 RY*(1)H14 790 0.000695012 - 0.859102335
173 RY*(2)H14 791 0.000115788 - 1.852527879
174 RY*(3)H14 792 0.000103367 - 1.859942888
175 RY*(4)H14 793 0.000043562 - 1.948328264
176 RY*(5)H14 794 0.000017000 - 1.960453295
177 RY*(1)H15 795 0.001188845 - 0.718283613
178 RY*(2)H15 796 0.000151207 - 1.904371466
179 RY*(3)H15 797 0.000123106 - 2.037273447
180 RY*(4)H15 798 0.000056527 - 2.019381753
181 RY*(5)H15 799 0.000032708 - 2.484500273
182 RY*(1)H16 800 0.001068556 - 0.698520606
183 RY*(2)H16 801 0.000159779 - 1.859298868
184 RY*(3)H16 802 0.000123682 - 2.082992319
185 RY*(4)H16 803 0.000055533 - 1.982894740
186 RY*(5)H16 804 0.000027579 - 2.543343102
187 BD*(1)C1-C2 0.016918298 - 0.059928614
188 BD*(1)C1-C5 0.005155770 - 0.204440057
189 BD*(1)C1-H9 0.014270767 - 0.223416009
190 BD*(1)C1-H10 0.014046063 - 0.227079462
191 BD*(1)C2-C3 0.012070053 - 0.277673097
192 BD*(1)C2-H15 0.015018963 - 0.203154481
193 BD*(1)C2-H16 0.013679179 - 0.203375669
194 BD*(1)C3-H4 0.018385704 - 0.208383261
195 BD*(1)C3-C11 0.009192085 - 0.240190250
196 BD*(1)C5-H6 0.004847989 - 0.248292515
197 BD*(1)C5-H7 0.006206498 - 0.249511219
198 BD*(1)C5-H8 0.006387239 - 0.249167122
199 BD*(1)C11-H12 0.006599247 - 0.186173874
200 BD*(1)C11-H13 0.008024973 - 0.200416301
201 BD*(1)C11-H14 0.004007645 - 0.160665181

Quote

... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ