WebMO Job Summary

273178: C5H11(+1) 1-pentyl carbocation, 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 -196.889805009 Hartree
Dipole Moment 3.7576 Debye
Server class (274122)
CPU time 107.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 12.6906326 0.42331393807
b 2.5218701 0.08412053181
c 2.3973756 0.07996784229

Partial Charges

Atom Symbol Charge
1 C -0.146743  
2 C -0.131324  
3 C -0.112575  
4 C -0.473843  
5 H 0.163904  
6 H 0.146571  
7 H 0.141697  
8 H 0.138532  
9 H 0.151822  
10 H 0.203561  
11 H 0.222903  
12 C -0.096109  
13 H 0.206263  
14 H 0.210243  
15 H 0.185928  
16 H 0.189169  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -10.46269
2 - 2 - -10.43422
3 - 2 - -10.42791
4 - 2 - -10.35897
5 - 2 - -10.31403
6 - 2 - -1.08265
7 - 2 - -0.9611
8 - 2 - -0.85889
9 - 2 - -0.8445
10 - 2 - -0.78504
11 - 2 - -0.72214
12 - 2 - -0.68588
13 - 2 - -0.65906
14 - 2 - -0.61665
15 - 2 - -0.61005
16 - 2 - -0.59332
17 - 2 - -0.58092
18 - 2 - -0.52741
19 - 2 - -0.52224
20 - 2 - -0.51257
21 - 0 - -0.25858
22 - 0 - -0.16456
23 - 0 - -0.15026
24 - 0 - -0.13566
25 - 0 - -0.13299
26 - 0 - -0.10994
27 - 0 - -0.08628
28 - 0 - -0.08353
29 - 0 - -0.07993
30 - 0 - -0.0769
31 - 0 - -0.06761
32 - 0 - -0.05508
33 - 0 - -0.0437
34 - 0 - -0.03773
35 - 0 - -0.03206
36 - 0 - -0.02856
37 - 0 - -0.01808
38 - 0 - -0.01221
39 - 0 - -0.00264
40 - 0 - 0.00563
41 - 0 - 0.01429
42 - 0 - 0.01679
43 - 0 - 0.02492
44 - 0 - 0.03556
45 - 0 - 0.04333
46 - 0 - 0.05696
47 - 0 - 0.07154
48 - 0 - 0.07424
49 - 0 - 0.08772
50 - 0 - 0.09804
51 - 0 - 0.10076
52 - 0 - 0.11537
53 - 0 - 0.12136
54 - 0 - 0.13346
55 - 0 - 0.14074
56 - 0 - 0.14885
57 - 0 - 0.20935
58 - 0 - 0.21981
59 - 0 - 0.24067
60 - 0 - 0.24518
61 - 0 - 0.26969
62 - 0 - 0.27731
63 - 0 - 0.28532
64 - 0 - 0.30802
65 - 0 - 0.33299
66 - 0 - 0.33902
67 - 0 - 0.36099
68 - 0 - 0.37251
69 - 0 - 0.38292
70 - 0 - 0.38978
71 - 0 - 0.40522
72 - 0 - 0.41261
73 - 0 - 0.43137
74 - 0 - 0.43864
75 - 0 - 0.46316
76 - 0 - 0.47463
77 - 0 - 0.48798
78 - 0 - 0.49189
79 - 0 - 0.50276
80 - 0 - 0.52034
81 - 0 - 0.53368
82 - 0 - 0.55147
83 - 0 - 0.56275
84 - 0 - 0.58458
85 - 0 - 0.59032
86 - 0 - 0.61973
87 - 0 - 0.6393
88 - 0 - 0.66442
89 - 0 - 0.68759
90 - 0 - 0.70849
91 - 0 - 0.71871
92 - 0 - 0.78481
93 - 0 - 0.79761
94 - 0 - 0.86111
95 - 0 - 0.88349
96 - 0 - 0.88646
97 - 0 - 0.89554
98 - 0 - 0.91363
99 - 0 - 0.95289
100 - 0 - 0.98223
101 - 0 - 0.99996
102 - 0 - 1.02432
103 - 0 - 1.04871
104 - 0 - 1.0699
105 - 0 - 1.08288
106 - 0 - 1.10244
107 - 0 - 1.12999
108 - 0 - 1.14223
109 - 0 - 1.18618
110 - 0 - 1.20888
111 - 0 - 1.2148
112 - 0 - 1.2816
113 - 0 - 1.32756
114 - 0 - 1.42003
115 - 0 - 1.46083
116 - 0 - 1.50717
117 - 0 - 1.54735
118 - 0 - 1.56908
119 - 0 - 1.59109
120 - 0 - 1.62051
121 - 0 - 1.66174
122 - 0 - 1.70343
123 - 0 - 1.75337
124 - 0 - 1.80799
125 - 0 - 1.84543
126 - 0 - 1.86166
127 - 0 - 1.92964
128 - 0 - 1.95189
129 - 0 - 1.98302
130 - 0 - 2.01867
131 - 0 - 2.0232
132 - 0 - 2.04445
133 - 0 - 2.05289
134 - 0 - 2.07425
135 - 0 - 2.09613
136 - 0 - 2.11269
137 - 0 - 2.15107
138 - 0 - 2.16431
139 - 0 - 2.19678
140 - 0 - 2.21013
141 - 0 - 2.25225
142 - 0 - 2.30528
143 - 0 - 2.33349
144 - 0 - 2.36106
145 - 0 - 2.37751
146 - 0 - 2.39562
147 - 0 - 2.44119
148 - 0 - 2.46478
149 - 0 - 2.49805
150 - 0 - 2.56632
151 - 0 - 2.56794
152 - 0 - 2.60817
153 - 0 - 2.65995
154 - 0 - 2.66929
155 - 0 - 2.68446
156 - 0 - 2.70892
157 - 0 - 2.78066
158 - 0 - 2.81224
159 - 0 - 2.87828
160 - 0 - 2.88926
161 - 0 - 2.89877
162 - 0 - 2.95471
163 - 0 - 3.04078
164 - 0 - 3.06251
165 - 0 - 3.08132
166 - 0 - 3.09765
167 - 0 - 3.12772
168 - 0 - 3.16115
169 - 0 - 3.17657
170 - 0 - 3.2283
171 - 0 - 3.25958
172 - 0 - 3.26771
173 - 0 - 3.2849
174 - 0 - 3.32329
175 - 0 - 3.35774
176 - 0 - 3.37189
177 - 0 - 3.40141
178 - 0 - 3.42467
179 - 0 - 3.42801
180 - 0 - 3.44495
181 - 0 - 3.48364
182 - 0 - 3.51456
183 - 0 - 3.53769
184 - 0 - 3.63614
185 - 0 - 3.64122
186 - 0 - 3.82155
187 - 0 - 3.89598
188 - 0 - 3.95126
189 - 0 - 4.01136
190 - 0 - 4.07769
191 - 0 - 4.086
192 - 0 - 4.10802
193 - 0 - 4.12473
194 - 0 - 4.25542
195 - 0 - 4.3555
196 - 0 - 4.67052
197 - 0 - 23.60321
198 - 0 - 23.72265
199 - 0 - 23.76138
200 - 0 - 23.81182
201 - 0 - 23.89961
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.29770  
2 C -0.34191  
3 C -0.39620  
4 C -0.57651  
5 H 0.23742  
6 H 0.21403  
7 H 0.20855  
8 H 0.21785  
9 H 0.22267  
10 H 0.27675  
11 H 0.29827  
12 C -0.07973  
13 H 0.24772  
14 H 0.24853  
15 H 0.26092  
16 H 0.25932  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999173935 - -10.283800710
2 C1 Val(2S) 1.065624165 - -0.486911692
3 C1 Ryd(3S) 0.001405933 - 0.647134609
4 C1 Ryd(4S) 0.000478377 - 0.662591163
5 C1 Ryd(5S) 0.000004230 - 22.903514118
6 C1 Val(2p) 0.898765944 - -0.329130823
7 C1 Ryd(4p) 0.002534392 - 0.421696902
8 C1 Ryd(3p) 0.000225922 - 0.331682586
9 C1 Ryd(5p) 0.000083747 - 2.591930238
10 C1 Val(2p) 1.109014620 - -0.339253389
11 C1 Ryd(3p) 0.002724578 - 0.364640753
12 C1 Ryd(4p) 0.000367517 - 0.444496516
13 C1 Ryd(5p) 0.000137130 - 2.910417030
14 C1 Val(2p) 1.203450235 - -0.324872444
15 C1 Ryd(4p) 0.004211866 - 0.512911595
16 C1 Ryd(3p) 0.000179598 - 0.307510788
17 C1 Ryd(5p) 0.000063915 - 2.837165726
18 C1 Ryd(3d) 0.002693987 - 1.103799570
19 C1 Ryd(4d) 0.000231743 - 3.086708110
20 C1 Ryd(3d) 0.000766629 - 1.048824244
21 C1 Ryd(4d) 0.000086453 - 3.024176692
22 C1 Ryd(3d) 0.001061713 - 1.245120777
23 C1 Ryd(4d) 0.000339806 - 3.211951070
24 C1 Ryd(3d) 0.001263480 - 1.270553667
25 C1 Ryd(4d) 0.000167051 - 3.197487160
26 C1 Ryd(3d) 0.002513908 - 1.152226768
27 C1 Ryd(4d) 0.000126159 - 3.108834444
28 C2 Cor(1S) 1.999125710 - -10.304805780
29 C2 Val(2S) 1.086261191 - -0.522177647
30 C2 Ryd(4S) 0.002412613 - 0.851082575
31 C2 Ryd(3S) 0.000850508 - 0.638745001
32 C2 Ryd(5S) 0.000003356 - 23.063763079
33 C2 Val(2p) 0.874483609 - -0.327351771
34 C2 Ryd(4p) 0.002762340 - 0.408054194
35 C2 Ryd(3p) 0.000630122 - 0.328145181
36 C2 Ryd(5p) 0.000092585 - 3.002361790
37 C2 Val(2p) 1.178078496 - -0.339719568
38 C2 Ryd(4p) 0.000865300 - 0.369505712
39 C2 Ryd(3p) 0.000170381 - 0.231292498
40 C2 Ryd(5p) 0.000064828 - 3.049658784
41 C2 Val(2p) 1.187231727 - -0.336050368
42 C2 Ryd(4p) 0.001673443 - 0.389590995
43 C2 Ryd(3p) 0.000401468 - 0.293872522
44 C2 Ryd(5p) 0.000063230 - 3.064524186
45 C2 Ryd(3d) 0.000548217 - 1.236327766
46 C2 Ryd(4d) 0.000100115 - 3.082070398
47 C2 Ryd(3d) 0.001273895 - 1.243313459
48 C2 Ryd(4d) 0.000138285 - 3.149643928
49 C2 Ryd(3d) 0.000617065 - 1.182873752
50 C2 Ryd(4d) 0.000134044 - 2.937453112
51 C2 Ryd(3d) 0.001728756 - 1.303121000
52 C2 Ryd(4d) 0.000253314 - 3.200001780
53 C2 Ryd(3d) 0.001801506 - 1.329386223
54 C2 Ryd(4d) 0.000139665 - 3.309350619
55 C3 Cor(1S) 1.999259683 - -10.216720975
56 C3 Val(2S) 1.034023452 - -0.421101270
57 C3 Ryd(3S) 0.002135097 - 0.697838826
58 C3 Ryd(4S) 0.000397502 - 0.800538020
59 C3 Ryd(5S) 0.000001134 - 22.927395535
60 C3 Val(2p) 1.018622060 - -0.268533910
61 C3 Ryd(4p) 0.002806674 - 0.459184762
62 C3 Ryd(3p) 0.000566047 - 0.448572957
63 C3 Ryd(5p) 0.000137247 - 2.844777491
64 C3 Val(2p) 1.173175848 - -0.273646999
65 C3 Ryd(4p) 0.002163133 - 0.422026708
66 C3 Ryd(3p) 0.000333345 - 0.337841933
67 C3 Ryd(5p) 0.000067539 - 2.912247565
68 C3 Val(2p) 1.153727000 - -0.271860711
69 C3 Ryd(4p) 0.002317346 - 0.438738626
70 C3 Ryd(3p) 0.000289446 - 0.268942605
71 C3 Ryd(5p) 0.000063298 - 2.944524837
72 C3 Ryd(3d) 0.000836142 - 1.457311278
73 C3 Ryd(4d) 0.000177639 - 2.982352325
74 C3 Ryd(3d) 0.001082822 - 1.443973700
75 C3 Ryd(4d) 0.000130863 - 2.966697592
76 C3 Ryd(3d) 0.001021361 - 1.371436585
77 C3 Ryd(4d) 0.000241602 - 2.815963964
78 C3 Ryd(3d) 0.001175585 - 1.488539095
79 C3 Ryd(4d) 0.000177999 - 3.123691127
80 C3 Ryd(3d) 0.001087760 - 1.507899776
81 C3 Ryd(4d) 0.000182456 - 3.128043454
82 C4 Cor(1S) 1.999346598 - -10.173552181
83 C4 Val(2S) 1.091763813 - -0.405589460
84 C4 Ryd(4S) 0.000858312 - 0.627332951
85 C4 Ryd(3S) 0.000282639 - 0.563532729
86 C4 Ryd(5S) 0.000000594 - 23.206953194
87 C4 Val(2p) 1.075995563 - -0.238806449
88 C4 Ryd(4p) 0.002452424 - 0.425414579
89 C4 Ryd(3p) 0.000432243 - 0.145421730
90 C4 Ryd(5p) 0.000069661 - 2.984313331
91 C4 Val(2p) 1.183827673 - -0.240790396
92 C4 Ryd(4p) 0.001515094 - 0.407870211
93 C4 Ryd(3p) 0.000125677 - 0.145635065
94 C4 Ryd(5p) 0.000038092 - 3.040808781
95 C4 Val(2p) 1.212748979 - -0.243197660
96 C4 Ryd(4p) 0.001589461 - 0.414358598
97 C4 Ryd(3p) 0.000131470 - 0.144414030
98 C4 Ryd(5p) 0.000024341 - 3.036600248
99 C4 Ryd(3d) 0.000796230 - 1.578824541
100 C4 Ryd(4d) 0.000104680 - 2.795102661
101 C4 Ryd(3d) 0.000613061 - 1.551661007
102 C4 Ryd(4d) 0.000123019 - 2.779506098
103 C4 Ryd(3d) 0.000719251 - 1.457750213
104 C4 Ryd(4d) 0.000029163 - 2.659931581
105 C4 Ryd(3d) 0.001104324 - 1.636455390
106 C4 Ryd(4d) 0.000066151 - 2.904341546
107 C4 Ryd(3d) 0.001734624 - 1.659578726
108 C4 Ryd(4d) 0.000019376 - 2.933535268
109 H5 Val(1S) 0.761630164 - -0.090651765
110 H5 Ryd(2S) 0.000379571 - 0.666758688
111 H5 Ryd(3S) 0.000088835 - 1.838776106
112 H5 Ryd(2p) 0.000209452 - 2.363913046
113 H5 Ryd(2p) 0.000127223 - 2.007850605
114 H5 Ryd(2p) 0.000143018 - 2.051815008
115 H6 Val(1S) 0.784762452 - -0.104479340
116 H6 Ryd(2S) 0.000626785 - 0.564944022
117 H6 Ryd(3S) 0.000091342 - 1.961592348
118 H6 Ryd(2p) 0.000144486 - 1.954774735
119 H6 Ryd(2p) 0.000104926 - 1.839102944
120 H6 Ryd(2p) 0.000238426 - 2.618058168
121 H7 Val(1S) 0.790182256 - -0.108748389
122 H7 Ryd(2S) 0.000675771 - 0.569614932
123 H7 Ryd(3S) 0.000093597 - 1.966614212
124 H7 Ryd(2p) 0.000125987 - 1.907520220
125 H7 Ryd(2p) 0.000251035 - 2.629600710
126 H7 Ryd(2p) 0.000116477 - 1.860402572
127 H8 Val(1S) 0.780558982 - -0.134564714
128 H8 Ryd(2S) 0.000943790 - 0.591917354
129 H8 Ryd(3S) 0.000100499 - 1.968011261
130 H8 Ryd(2p) 0.000133837 - 2.042847697
131 H8 Ryd(2p) 0.000111232 - 1.952160445
132 H8 Ryd(2p) 0.000303081 - 2.669999010
133 H9 Val(1S) 0.775830105 - -0.124084406
134 H9 Ryd(2S) 0.000863386 - 0.595646301
135 H9 Ryd(3S) 0.000104965 - 1.961766261
136 H9 Ryd(2p) 0.000135450 - 2.027534982
137 H9 Ryd(2p) 0.000296624 - 2.684735397
138 H9 Ryd(2p) 0.000101861 - 1.954570272
139 H10 Val(1S) 0.721853534 - -0.149574512
140 H10 Ryd(2S) 0.000644221 - 0.655898145
141 H10 Ryd(3S) 0.000118614 - 1.803521240
142 H10 Ryd(2p) 0.000132519 - 1.977144618
143 H10 Ryd(2p) 0.000130531 - 1.930758860
144 H10 Ryd(2p) 0.000368467 - 2.658625457
145 H11 Val(1S) 0.699825659 - -0.183812217
146 H11 Ryd(2S) 0.001039036 - 0.646548440
147 H11 Ryd(3S) 0.000105362 - 1.831363533
148 H11 Ryd(2p) 0.000217154 - 1.967540654
149 H11 Ryd(2p) 0.000414325 - 2.605267569
150 H11 Ryd(2p) 0.000131304 - 1.901003152
151 C12 Cor(1S) 1.999221179 - -10.321606301
152 C12 Val(2S) 1.098215000 - -0.525176715
153 C12 Ryd(3S) 0.001242937 - 0.525737982
154 C12 Ryd(4S) 0.000302356 - 0.707224174
155 C12 Ryd(5S) 0.000003514 - 22.846325063
156 C12 Val(2p) 0.702997467 - -0.343769252
157 C12 Ryd(3p) 0.001471011 - 0.370655077
158 C12 Ryd(4p) 0.000162490 - 0.407289495
159 C12 Ryd(5p) 0.000068038 - 2.539068691
160 C12 Val(2p) 1.124909619 - -0.338124248
161 C12 Ryd(3p) 0.001870246 - 0.320061424
162 C12 Ryd(4p) 0.000282725 - 0.445387369
163 C12 Ryd(5p) 0.000112625 - 2.834797406
164 C12 Val(2p) 1.137601671 - -0.326206796
165 C12 Ryd(4p) 0.002646893 - 0.481639725
166 C12 Ryd(3p) 0.000213500 - 0.298117676
167 C12 Ryd(5p) 0.000030913 - 2.815483977
168 C12 Ryd(3d) 0.001352749 - 1.133251538
169 C12 Ryd(4d) 0.000096908 - 2.944169825
170 C12 Ryd(3d) 0.001855901 - 1.102903157
171 C12 Ryd(4d) 0.000112967 - 2.946090853
172 C12 Ryd(3d) 0.001818363 - 1.272323601
173 C12 Ryd(4d) 0.000229280 - 3.081959050
174 C12 Ryd(3d) 0.001367454 - 1.335123713
175 C12 Ryd(4d) 0.000082183 - 3.058792491
176 C12 Ryd(3d) 0.001307425 - 1.181171577
177 C12 Ryd(4d) 0.000151832 - 2.996530270
178 H13 Val(1S) 0.750902568 - -0.176116459
179 H13 Ryd(2S) 0.000691147 - 0.607179646
180 H13 Ryd(3S) 0.000128172 - 1.776847466
181 H13 Ryd(2p) 0.000096169 - 1.802661078
182 H13 Ryd(2p) 0.000108180 - 2.083945993
183 H13 Ryd(2p) 0.000353297 - 2.546855754
184 H14 Val(1S) 0.750357600 - -0.174944243
185 H14 Ryd(2S) 0.000433288 - 0.665298394
186 H14 Ryd(3S) 0.000128254 - 1.720032435
187 H14 Ryd(2p) 0.000142081 - 1.990623084
188 H14 Ryd(2p) 0.000200756 - 2.305538518
189 H14 Ryd(2p) 0.000205183 - 2.159564407
190 H15 Val(1S) 0.737758072 - -0.157050814
191 H15 Ryd(2S) 0.000643539 - 0.619752183
192 H15 Ryd(3S) 0.000098170 - 1.817313570
193 H15 Ryd(2p) 0.000138261 - 1.826153349
194 H15 Ryd(2p) 0.000198424 - 2.464951747
195 H15 Ryd(2p) 0.000240292 - 2.241481628
196 H16 Val(1S) 0.739550097 - -0.156654915
197 H16 Ryd(2S) 0.000474291 - 0.559386899
198 H16 Ryd(3S) 0.000106502 - 1.871345111
199 H16 Ryd(2p) 0.000169407 - 1.995631649
200 H16 Ryd(2p) 0.000088778 - 2.179523068
201 H16 Ryd(2p) 0.000288496 - 2.350162171

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(15.42%)p5.46(84.22%)d0.02(0.36%) 0.794754893 - -0.347495474
2 BD(1)C2(C1) 2s(18.49%)p4.40(81.34%)d0.01(0.17%) 0.871001879 - -0.378154556
3 BD(1)C1(C12) 1s(31.56%)p2.16(68.21%)d0.01(0.23%) 0.997168880 - -0.340619257
4 BD(1)C12(C1) 12s(34.08%)p1.93(65.71%)d0.01(0.22%) 0.999709269 - -0.343182274
5 BD(1)C1(H15) 1s(26.34%)p2.79(73.54%)d0.00(0.11%) 1.248200498 - -0.385694309
6 BD(1)H15(C1) 15s(99.96%)p0.00(0.04%) 0.738071198 - -0.154896648
7 BD(1)C1(H16) 1s(26.60%)p2.76(73.29%)d0.00(0.11%) 1.249924306 - -0.386326010
8 BD(1)H16(C1) 16s(99.96%)p0.00(0.04%) 0.739840391 - -0.155031026
9 BD(1)C2(C3) 2s(30.82%)p2.24(69.09%)d0.00(0.09%) 1.066028547 - -0.354122757
10 BD(1)C3(C2) 3s(26.00%)p2.84(73.88%)d0.00(0.12%) 0.918192530 - -0.290608672
11 BD(1)C2(H10) 2s(19.63%)p4.09(80.25%)d0.01(0.12%) 1.228852982 - -0.368260936
12 BD(1)H10(C2) 10s(99.96%)p0.00(0.04%) 0.722154580 - -0.147285242
13 BD(1)C2(H11) 2s(31.02%)p2.22(68.84%)d0.00(0.14%) 1.167433066 - -0.416145334
14 BD(1)H11(C2) 11s(99.95%)p0.00(0.05%) 0.700199285 - -0.181163254
15 BD(1)C3(C4) 3s(28.96%)p2.45(70.96%)d0.00(0.09%) 1.045205223 - -0.299568359
16 BD(1)C4(C3) 4s(28.54%)p2.50(71.36%)d0.00(0.11%) 0.936224173 - -0.255939461
17 BD(1)C3(H8) 3s(22.33%)p3.47(77.55%)d0.01(0.12%) 1.208642462 - -0.313980432
18 BD(1)H8(C3) 8s(99.97%)p0.00(0.03%) 0.780803519 - -0.132677152
19 BD(1)C3(H9) 3s(22.83%)p3.37(77.05%)d0.01(0.12%) 1.216158513 - -0.312886268
20 BD(1)H9(C3) 9s(99.97%)p0.00(0.03%) 0.776073710 - -0.122191193
21 BD(1)C4(H5) 4s(23.62%)p3.23(76.28%)d0.00(0.10%) 1.222446608 - -0.283887128
22 BD(1)H5(C4) 5s(99.97%)p0.00(0.03%) 0.761836852 - -0.089372668
23 BD(1)C4(H6) 4s(24.01%)p3.16(75.88%)d0.00(0.11%) 1.209387086 - -0.286923051
24 BD(1)H6(C4) 6s(99.97%)p0.00(0.03%) 0.784979458 - -0.102963942
25 BD(1)C4(H7) 4s(23.86%)p3.19(76.03%)d0.00(0.11%) 1.204251949 - -0.286598938
26 BD(1)H7(C4) 7s(99.97%)p0.00(0.03%) 0.790400888 - -0.107196856
27 BD(1)C12(H13) 12s(30.46%)p2.28(69.42%)d0.00(0.12%) 1.244038408 - -0.409899222
28 BD(1)H13(C12) 13s(99.96%)p0.00(0.04%) 0.751219773 - -0.173983112
29 BD(1)C12(H14) 12s(30.46%)p2.28(69.42%)d0.00(0.12%) 1.246472229 - -0.410640261
30 BD(1)H14(C12) 14s(99.96%)p0.00(0.04%) 0.750668215 - -0.173008973
31 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999170049 - -10.283363473
32 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999078238 - -10.303637409
33 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999257565 - -10.216656497
34 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999342170 - -10.173301680
35 CR(1)C12 s(100.00%)p0.00(0.00%) 1.999222443 - -10.321839684
36 LP*(1)C12 s(4.91%)p19.29(94.74%)d0.07(0.35%) 0.584325997 - -0.347579133
37 RY*(1)C1 s(0.03%)p99.99(92.49%)d99.99(7.48%) 0.004030945 - 0.691618378
38 RY*(2)C1 s(4.81%)p17.98(86.54%)d1.80(8.65%) 0.002426335 - 0.623536143
39 RY*(3)C1 s(48.86%)p0.45(21.78%)d0.60(29.35%) 0.000706464 - 0.762542546
40 RY*(4)C1 s(6.51%)p8.90(57.90%)d5.47(35.59%) 0.000406057 - 0.746139329
41 RY*(5)C1 s(38.02%)p0.64(24.36%)d0.99(37.62%) 0.000339586 - 1.926358116
42 RY*(6)C1 s(12.87%)p4.73(60.85%)d2.04(26.28%) 0.000203880 - 0.930856710
43 RY*(7)C1 s(4.18%)p16.42(68.59%)d6.52(27.24%) 0.000156344 - 1.376915191
44 RY*(8)C1 s(5.07%)p6.33(32.07%)d12.40(62.87%) 0.000066917 - 1.945387122
45 RY*(9)C1 s(1.07%)p55.89(60.05%)d36.19(38.88%) 0.000060506 - 1.138775075
46 RY*(10)C1 s(1.59%)p24.75(39.35%)d37.13(59.06%) 0.000035247 - 1.463532441
47 RY*(11)C1 s(7.59%)p3.76(28.52%)d8.42(63.89%) 0.000015527 - 1.408331051
48 RY*(12)C1 s(2.81%)p31.60(88.83%)d2.97(8.36%) 0.000001266 - 2.818692737
49 RY*(13)C1 s(8.83%)p5.19(45.82%)d5.14(45.35%) 0.000000195 - 2.659271834
50 RY*(14)C1 s(99.54%)p0.00(0.37%)d0.00(0.09%) 0.000000052 - 22.685208220
51 RY*(15)C1 s(1.58%)p26.68(42.15%)d35.62(56.27%) 0.000001219 - 1.061155586
52 RY*(16)C1 s(3.00%)p13.62(40.88%)d18.69(56.11%) 0.000000125 - 2.449589725
53 RY*(17)C1 s(2.26%)p12.78(28.86%)d30.49(68.88%) 0.000000943 - 1.335055252
54 RY*(18)C1 s(5.54%)p3.06(16.94%)d13.98(77.51%) 0.000002572 - 2.572025079
55 RY*(19)C1 s(12.27%)p2.88(35.39%)d4.27(52.34%) 0.000007226 - 1.642852633
56 RY*(20)C1 s(27.45%)p0.19(5.20%)d2.45(67.35%) 0.000001400 - 2.200720942
57 RY*(21)C1 s(2.64%)p7.19(19.00%)d29.65(78.36%) 0.000009586 - 1.051998050
58 RY*(22)C1 s(3.56%)p1.35(4.79%)d25.74(91.65%) 0.000006013 - 2.874341829
59 RY*(1)C2 s(1.79%)p50.93(91.00%)d4.04(7.22%) 0.002939676 - 0.549990745
60 RY*(2)C2 s(72.37%)p0.24(17.52%)d0.14(10.11%) 0.002504940 - 1.066968613
61 RY*(3)C2 s(1.36%)p57.81(78.86%)d14.50(19.78%) 0.001428598 - 0.794564397
62 RY*(4)C2 s(64.13%)p0.45(29.03%)d0.11(6.84%) 0.000711997 - 0.867352533
63 RY*(5)C2 s(13.69%)p3.77(51.58%)d2.54(34.73%) 0.000656223 - 0.911005913
64 RY*(6)C2 s(11.74%)p4.76(55.85%)d2.76(32.41%) 0.000601141 - 1.057993176
65 RY*(7)C2 s(3.86%)p10.78(41.61%)d14.14(54.54%) 0.000198804 - 1.051645652
66 RY*(8)C2 s(0.11%)p99.99(47.43%)d99.99(52.47%) 0.000167537 - 1.025820154
67 RY*(9)C2 s(0.40%)p64.01(25.81%)d99.99(73.78%) 0.000132020 - 2.380771218
68 RY*(10)C2 s(8.37%)p8.13(68.01%)d2.82(23.62%) 0.000058114 - 1.746539405
69 RY*(11)C2 s(2.04%)p21.76(44.47%)d26.17(53.49%) 0.000057636 - 1.903396700
70 RY*(12)C2 s(0.44%)p80.92(35.71%)d99.99(63.85%) 0.000029224 - 2.065741313
71 RY*(13)C2 s(5.12%)p11.71(59.97%)d6.82(34.91%) 0.000002177 - 2.410832434
72 RY*(14)C2 s(0.49%)p69.37(33.82%)d99.99(65.69%) 0.000000515 - 1.340438093
73 RY*(15)C2 s(98.69%)p0.01(0.82%)d0.01(0.50%) 0.000000028 - 22.848357295
74 RY*(16)C2 s(3.09%)p9.02(27.85%)d22.38(69.06%) 0.000008254 - 1.621420975
75 RY*(17)C2 s(0.13%)p82.11(10.45%)d99.99(89.42%) 0.000002960 - 1.225607564
76 RY*(18)C2 s(0.29%)p99.99(52.75%)d99.99(46.97%) 0.000001729 - 2.660575250
77 RY*(19)C2 s(3.74%)p24.33(91.08%)d1.38(5.17%) 0.000002337 - 2.739308900
78 RY*(20)C2 s(3.85%)p3.09(11.89%)d21.87(84.26%) 0.000000991 - 3.245201941
79 RY*(21)C2 s(3.79%)p3.76(14.24%)d21.62(81.97%) 0.000004139 - 1.270117516
80 RY*(22)C2 s(0.55%)p19.67(10.76%)d99.99(88.69%) 0.000002013 - 2.870704627
81 RY*(1)C3 s(4.08%)p21.36(87.08%)d2.17(8.85%) 0.003545104 - 0.680939868
82 RY*(2)C3 s(10.09%)p7.46(75.29%)d1.45(14.62%) 0.002351754 - 0.820430493
83 RY*(3)C3 s(18.43%)p3.12(57.55%)d1.30(24.03%) 0.000837627 - 1.210709745
84 RY*(4)C3 s(22.54%)p3.27(73.61%)d0.17(3.85%) 0.000588671 - 0.939615917
85 RY*(5)C3 s(29.76%)p1.71(50.76%)d0.65(19.48%) 0.000549136 - 1.147555903
86 RY*(6)C3 s(32.91%)p1.34(44.13%)d0.70(22.95%) 0.000307729 - 0.640867810
87 RY*(7)C3 s(0.92%)p15.16(13.96%)d92.40(85.11%) 0.000257417 - 2.326460343
88 RY*(8)C3 s(30.28%)p1.57(47.68%)d0.73(22.04%) 0.000132413 - 1.412912221
89 RY*(9)C3 s(1.44%)p48.01(69.26%)d20.31(29.30%) 0.000076728 - 0.891943659
90 RY*(10)C3 s(6.10%)p4.04(24.68%)d11.34(69.22%) 0.000047886 - 2.023145196
91 RY*(11)C3 s(3.73%)p4.80(17.91%)d21.00(78.36%) 0.000013433 - 1.433187603
92 RY*(12)C3 s(3.13%)p26.69(83.47%)d4.29(13.40%) 0.000001770 - 2.650498072
93 RY*(13)C3 s(6.14%)p13.71(84.11%)d1.59(9.76%) 0.000001216 - 2.410948140
94 RY*(14)C3 s(0.77%)p26.95(20.86%)d99.99(78.36%) 0.000001053 - 2.066605335
95 RY*(15)C3 s(0.93%)p23.00(21.28%)d84.10(77.80%) 0.000007676 - 1.267295141
96 RY*(16)C3 s(99.44%)p0.00(0.33%)d0.00(0.23%) 0.000000011 - 22.921894270
97 RY*(17)C3 s(7.51%)p0.23(1.72%)d12.09(90.78%) 0.000001615 - 1.357461954
98 RY*(18)C3 s(7.63%)p1.14(8.71%)d10.96(83.66%) 0.000004911 - 2.629263557
99 RY*(19)C3 s(5.64%)p14.98(84.54%)d1.74(9.82%) 0.000000456 - 1.396382583
100 RY*(20)C3 s(3.17%)p2.24(7.11%)d28.30(89.72%) 0.000007826 - 2.820587894
101 RY*(21)C3 s(4.44%)p4.60(20.41%)d16.93(75.15%) 0.000005029 - 1.673915732
102 RY*(22)C3 s(0.81%)p7.52(6.13%)d99.99(93.06%) 0.000004327 - 3.047753689
103 RY*(1)C4 s(5.84%)p15.43(90.04%)d0.71(4.12%) 0.002483070 - 0.619913171
104 RY*(2)C4 s(0.03%)p99.99(84.55%)d99.99(15.42%) 0.001314382 - 0.791882701
105 RY*(3)C4 s(44.04%)p1.20(52.69%)d0.07(3.27%) 0.000512529 - 1.116386529
106 RY*(4)C4 s(22.20%)p3.08(68.40%)d0.42(9.40%) 0.000280501 - 0.718733863
107 RY*(5)C4 s(8.20%)p7.13(58.45%)d4.07(33.35%) 0.000127194 - 0.834629596
108 RY*(6)C4 s(0.10%)p99.99(50.18%)d99.99(49.72%) 0.000086889 - 0.579035184
109 RY*(7)C4 s(15.23%)p5.51(83.91%)d0.06(0.86%) 0.000010678 - 0.164598251
110 RY*(8)C4 s(82.35%)p0.21(17.17%)d0.01(0.47%) 0.000004847 - 0.563792644
111 RY*(9)C4 s(2.95%)p32.77(96.76%)d0.10(0.28%) 0.000001884 - 2.701486699
112 RY*(10)C4 s(8.03%)p11.41(91.61%)d0.04(0.35%) 0.000000534 - 2.195986986
113 RY*(11)C4 s(99.74%)p0.00(0.20%)d0.00(0.05%) 0.000000059 - 23.145473184
114 RY*(12)C4 s(2.76%)p35.01(96.64%)d0.22(0.60%) 0.000001502 - 2.811592426
115 RY*(13)C4 s(1.22%)p29.75(36.30%)d51.21(62.48%) 0.000003496 - 1.118723806
116 RY*(14)C4 s(0.38%)p27.15(10.40%)d99.99(89.22%) 0.000002665 - 2.767352704
117 RY*(15)C4 s(3.08%)p10.51(32.33%)d21.00(64.60%) 0.000007062 - 1.158968941
118 RY*(16)C4 s(0.09%)p99.99(10.93%)d99.99(88.98%) 0.000002377 - 2.779227049
119 RY*(17)C4 s(0.10%)p19.89(2.08%)d99.99(97.81%) 0.000000283 - 1.424152595
120 RY*(18)C4 s(0.17%)p11.46(1.96%)d99.99(97.87%) 0.000000947 - 2.629663807
121 RY*(19)C4 s(0.53%)p10.97(5.77%)d99.99(93.71%) 0.000006041 - 1.685655882
122 RY*(20)C4 s(1.86%)p2.32(4.32%)d50.41(93.82%) 0.000005135 - 2.783622284
123 RY*(21)C4 s(0.64%)p6.40(4.07%)d99.99(95.30%) 0.000004443 - 1.623239401
124 RY*(22)C4 s(0.44%)p3.84(1.68%)d99.99(97.89%) 0.000004012 - 2.869938887
125 RY*(1)H5 s(89.01%)p0.12(10.99%) 0.000422476 - 0.885194918
126 RY*(2)H5 s(37.63%)p1.66(62.37%) 0.000123839 - 1.869874144
127 RY*(3)H5 s(11.88%)p7.42(88.12%) 0.000125696 - 1.833982493
128 RY*(4)H5 s(52.54%)p0.90(47.46%) 0.000054906 - 1.978950162
129 RY*(5)H5 s(8.97%)p10.15(91.03%) 0.000014493 - 2.359832639
130 RY*(1)H6 s(96.04%)p0.04(3.96%) 0.000651537 - 0.675331797
131 RY*(2)H6 s(41.04%)p1.44(58.96%) 0.000141597 - 1.883100974
132 RY*(3)H6 s(2.27%)p43.06(97.73%) 0.000114155 - 1.846672430
133 RY*(4)H6 s(57.09%)p0.75(42.91%) 0.000054860 - 1.956832166
134 RY*(5)H6 s(3.59%)p26.85(96.41%) 0.000026809 - 2.575019455
135 RY*(1)H7 s(96.45%)p0.04(3.55%) 0.000699785 - 0.668810116
136 RY*(2)H7 s(42.21%)p1.37(57.79%) 0.000145863 - 1.888502113
137 RY*(3)H7 s(0.29%)p99.99(99.71%) 0.000116347 - 1.842745482
138 RY*(4)H7 s(57.64%)p0.74(42.36%) 0.000056026 - 1.950213002
139 RY*(5)H7 s(3.44%)p28.10(96.56%) 0.000026213 - 2.581930399
140 RY*(1)H8 s(95.94%)p0.04(4.06%) 0.000982980 - 0.673951104
141 RY*(2)H8 s(50.50%)p0.98(49.50%) 0.000151767 - 1.868185434
142 RY*(3)H8 s(1.74%)p56.52(98.26%) 0.000128039 - 2.043346264
143 RY*(4)H8 s(35.42%)p1.82(64.58%) 0.000054693 - 2.026218419
144 RY*(5)H8 s(16.42%)p5.09(83.58%) 0.000030423 - 2.611346983
145 RY*(1)H9 s(95.47%)p0.05(4.53%) 0.000903360 - 0.684176012
146 RY*(2)H9 s(55.90%)p0.79(44.10%) 0.000149591 - 1.854771435
147 RY*(3)H9 s(1.70%)p57.69(98.30%) 0.000122970 - 2.037615504
148 RY*(4)H9 s(34.86%)p1.87(65.14%) 0.000053267 - 2.005853210
149 RY*(5)H9 s(12.10%)p7.27(87.90%) 0.000029493 - 2.639943840
150 RY*(1)H10 s(97.62%)p0.02(2.38%) 0.000661328 - 0.702965604
151 RY*(2)H10 s(22.15%)p3.51(77.85%) 0.000185199 - 1.851429630
152 RY*(3)H10 s(15.37%)p5.51(84.63%) 0.000100678 - 1.957928231
153 RY*(4)H10 s(62.18%)p0.61(37.82%) 0.000091817 - 1.980482601
154 RY*(5)H10 s(2.72%)p35.75(97.28%) 0.000054285 - 2.530852986
155 RY*(1)H11 s(96.99%)p0.03(3.01%) 0.001074585 - 0.681795772
156 RY*(2)H11 s(10.24%)p8.77(89.76%) 0.000219237 - 1.926363983
157 RY*(3)H11 s(37.79%)p1.65(62.21%) 0.000119057 - 1.841537486
158 RY*(4)H11 s(53.43%)p0.87(46.57%) 0.000074914 - 1.989786988
159 RY*(5)H11 s(1.61%)p61.24(98.39%) 0.000045762 - 2.509590155
160 RY*(1)C12 s(1.67%)p53.41(89.32%)d5.39(9.01%) 0.002692960 - 0.711579228
161 RY*(2)C12 s(17.17%)p3.93(67.40%)d0.90(15.43%) 0.001561510 - 0.796966347
162 RY*(3)C12 s(4.06%)p11.14(45.21%)d12.50(50.74%) 0.000705098 - 0.846918523
163 RY*(4)C12 s(42.60%)p0.70(29.96%)d0.64(27.43%) 0.000342163 - 0.945024521
164 RY*(5)C12 s(31.76%)p1.27(40.27%)d0.88(27.97%) 0.000248085 - 0.866446504
165 RY*(6)C12 s(9.85%)p3.77(37.12%)d5.38(53.03%) 0.000154927 - 1.118506592
166 RY*(7)C12 s(7.67%)p4.61(35.31%)d7.44(57.03%) 0.000114496 - 1.377114004
167 RY*(8)C12 s(3.39%)p19.71(66.86%)d8.77(29.75%) 0.000061974 - 1.459616708
168 RY*(9)C12 s(11.73%)p2.91(34.19%)d4.61(54.08%) 0.000029138 - 1.598153463
169 RY*(10)C12 s(2.60%)p13.37(34.73%)d24.13(62.67%) 0.000033420 - 0.892965475
170 RY*(11)C12 s(98.92%)p0.01(0.71%)d0.00(0.36%) 0.000000009 - 22.576298196
171 RY*(12)C12 s(1.27%)p77.53(98.35%)d0.30(0.38%) 0.000000629 - 2.758877722
172 RY*(13)C12 s(18.94%)p2.94(55.72%)d1.34(25.33%) 0.000000625 - 0.780439564
173 RY*(14)C12 s(1.57%)p5.05(7.90%)d57.78(90.53%) 0.000000752 - 2.821879916
174 RY*(15)C12 s(3.29%)p6.98(22.94%)d22.43(73.77%) 0.000004277 - 1.045054419
175 RY*(16)C12 s(0.41%)p39.62(16.12%)d99.99(83.47%) 0.000000788 - 2.711184395
176 RY*(17)C12 s(9.72%)p0.95(9.24%)d8.34(81.04%) 0.000001282 - 1.646891598
177 RY*(18)C12 s(18.82%)p0.85(15.99%)d3.46(65.19%) 0.000001029 - 1.460403810
178 RY*(19)C12 s(5.65%)p13.23(74.77%)d3.46(19.58%) 0.000000951 - 1.349392894
179 RY*(20)C12 s(3.34%)p7.64(25.54%)d21.28(71.12%) 0.000000785 - 2.517782529
180 RY*(21)C12 s(5.16%)p17.10(88.17%)d1.29(6.67%) 0.000003354 - 2.394912717
181 RY*(22)C12 s(0.50%)p9.83(4.88%)d99.99(94.62%) 0.000000643 - 2.945952270
182 RY*(1)H13 s(97.69%)p0.02(2.31%) 0.000707782 - 0.633015200
183 RY*(2)H13 s(76.63%)p0.30(23.37%) 0.000146336 - 1.928538520
184 RY*(3)H13 s(3.61%)p26.71(96.39%) 0.000106275 - 1.800497680
185 RY*(4)H13 s(18.95%)p4.28(81.05%) 0.000063930 - 2.064746730
186 RY*(5)H13 s(3.16%)p30.66(96.84%) 0.000035437 - 2.388558459
187 RY*(1)H14 s(92.38%)p0.08(7.62%) 0.000466527 - 0.758483634
188 RY*(2)H14 s(76.68%)p0.30(23.32%) 0.000149892 - 1.871795722
189 RY*(3)H14 s(1.63%)p60.28(98.37%) 0.000100629 - 1.856514246
190 RY*(4)H14 s(22.67%)p3.41(77.33%) 0.000057187 - 1.983803771
191 RY*(5)H14 s(6.67%)p13.98(93.33%) 0.000024712 - 2.368524194
192 RY*(1)H15 s(97.57%)p0.02(2.43%) 0.000659493 - 0.659024644
193 RY*(2)H15 s(2.55%)p38.19(97.45%) 0.000130566 - 1.828771813
194 RY*(3)H15 s(75.14%)p0.33(24.86%) 0.000107885 - 1.974703812
195 RY*(4)H15 s(18.18%)p4.50(81.82%) 0.000067945 - 2.048392869
196 RY*(5)H15 s(6.60%)p14.16(93.40%) 0.000039671 - 2.456605172
197 RY*(1)H16 s(93.14%)p0.07(6.86%) 0.000506669 - 0.693785793
198 RY*(2)H16 s(34.26%)p1.92(65.74%) 0.000136748 - 1.842418415
199 RY*(3)H16 s(43.06%)p1.32(56.94%) 0.000107943 - 1.945395784
200 RY*(4)H16 s(23.08%)p3.33(76.92%) 0.000060809 - 2.007406957
201 RY*(5)H16 s(6.51%)p14.37(93.49%) 0.000025012 - 2.465418061

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.639071994 - -0.684709126
2 BD(1)C1-C12 3, 4 1.990968608 - -0.937910094
3 BD(1)C1-H15 5, 6 1.973631907 - -0.742108863
4 BD(1)C1-H16 7, 8 1.978032154 - -0.743257859
5 BD(1)C2-C3 9, 10 1.969203376 - -0.823960162
6 BD(1)C2-H10 11, 12 1.932334826 - -0.711921391
7 BD(1)C2-H11 13, 14 1.838821022 - -0.739275707
8 BD(1)C3-C4 15, 16 1.975568758 - -0.771857182
9 BD(1)C3-H8 17, 18 1.975183742 - -0.670767177
10 BD(1)C3-H9 19, 20 1.977540386 - -0.667800229
11 BD(1)C4-H5 21, 22 1.980117929 - -0.639664169
12 BD(1)C4-H6 23, 24 1.987799606 - -0.646249645
13 BD(1)C4-H7 25, 26 1.987933178 - -0.647358670
14 BD(1)C12-H13 27, 28 1.985077435 - -0.775807060
15 BD(1)C12-H14 29, 30 1.986916072 - -0.776116186
16 CR(1)C1 31 1.999170049 - -10.283363473
17 CR(1)C2 32 1.999078238 - -10.303637409
18 CR(1)C3 33 1.999257565 - -10.216656497
19 CR(1)C4 34 1.999342170 - -10.173301680
20 CR(1)C12 35 1.999222443 - -10.321839684
21 LP*(1)C12 36 0.584325997 - -0.347579133
22 RY*(1)C1 37 0.004030945 - 0.691618378
23 RY*(2)C1 38 0.002426335 - 0.623536143
24 RY*(3)C1 39 0.000706464 - 0.762542546
25 RY*(4)C1 40 0.000406057 - 0.746139329
26 RY*(5)C1 41 0.000339586 - 1.926358116
27 RY*(6)C1 42 0.000203880 - 0.930856710
28 RY*(7)C1 43 0.000156344 - 1.376915191
29 RY*(8)C1 44 0.000066917 - 1.945387122
30 RY*(9)C1 45 0.000060506 - 1.138775075
31 RY*(10)C1 46 0.000035247 - 1.463532441
32 RY*(11)C1 47 0.000015527 - 1.408331051
33 RY*(12)C1 48 0.000001266 - 2.818692737
34 RY*(13)C1 49 0.000000195 - 2.659271834
35 RY*(14)C1 50 0.000000052 - 22.685208220
36 RY*(15)C1 51 0.000001219 - 1.061155586
37 RY*(16)C1 52 0.000000125 - 2.449589725
38 RY*(17)C1 53 0.000000943 - 1.335055252
39 RY*(18)C1 54 0.000002572 - 2.572025079
40 RY*(19)C1 55 0.000007226 - 1.642852633
41 RY*(20)C1 56 0.000001400 - 2.200720942
42 RY*(21)C1 57 0.000009586 - 1.051998050
43 RY*(22)C1 58 0.000006013 - 2.874341829
44 RY*(1)C2 59 0.002939676 - 0.549990745
45 RY*(2)C2 60 0.002504940 - 1.066968613
46 RY*(3)C2 61 0.001428598 - 0.794564397
47 RY*(4)C2 62 0.000711997 - 0.867352533
48 RY*(5)C2 63 0.000656223 - 0.911005913
49 RY*(6)C2 64 0.000601141 - 1.057993176
50 RY*(7)C2 65 0.000198804 - 1.051645652
51 RY*(8)C2 66 0.000167537 - 1.025820154
52 RY*(9)C2 67 0.000132020 - 2.380771218
53 RY*(10)C2 68 0.000058114 - 1.746539405
54 RY*(11)C2 69 0.000057636 - 1.903396700
55 RY*(12)C2 70 0.000029224 - 2.065741313
56 RY*(13)C2 71 0.000002177 - 2.410832434
57 RY*(14)C2 72 0.000000515 - 1.340438093
58 RY*(15)C2 73 0.000000028 - 22.848357295
59 RY*(16)C2 74 0.000008254 - 1.621420975
60 RY*(17)C2 75 0.000002960 - 1.225607564
61 RY*(18)C2 76 0.000001729 - 2.660575250
62 RY*(19)C2 77 0.000002337 - 2.739308900
63 RY*(20)C2 78 0.000000991 - 3.245201941
64 RY*(21)C2 79 0.000004139 - 1.270117516
65 RY*(22)C2 80 0.000002013 - 2.870704627
66 RY*(1)C3 81 0.003545104 - 0.680939868
67 RY*(2)C3 82 0.002351754 - 0.820430493
68 RY*(3)C3 83 0.000837627 - 1.210709745
69 RY*(4)C3 84 0.000588671 - 0.939615917
70 RY*(5)C3 85 0.000549136 - 1.147555903
71 RY*(6)C3 86 0.000307729 - 0.640867810
72 RY*(7)C3 87 0.000257417 - 2.326460343
73 RY*(8)C3 88 0.000132413 - 1.412912221
74 RY*(9)C3 89 0.000076728 - 0.891943659
75 RY*(10)C3 90 0.000047886 - 2.023145196
76 RY*(11)C3 91 0.000013433 - 1.433187603
77 RY*(12)C3 92 0.000001770 - 2.650498072
78 RY*(13)C3 93 0.000001216 - 2.410948140
79 RY*(14)C3 94 0.000001053 - 2.066605335
80 RY*(15)C3 95 0.000007676 - 1.267295141
81 RY*(16)C3 96 0.000000011 - 22.921894270
82 RY*(17)C3 97 0.000001615 - 1.357461954
83 RY*(18)C3 98 0.000004911 - 2.629263557
84 RY*(19)C3 99 0.000000456 - 1.396382583
85 RY*(20)C3 100 0.000007826 - 2.820587894
86 RY*(21)C3 101 0.000005029 - 1.673915732
87 RY*(22)C3 102 0.000004327 - 3.047753689
88 RY*(1)C4 103 0.002483070 - 0.619913171
89 RY*(2)C4 104 0.001314382 - 0.791882701
90 RY*(3)C4 105 0.000512529 - 1.116386529
91 RY*(4)C4 106 0.000280501 - 0.718733863
92 RY*(5)C4 107 0.000127194 - 0.834629596
93 RY*(6)C4 108 0.000086889 - 0.579035184
94 RY*(7)C4 109 0.000010678 - 0.164598251
95 RY*(8)C4 110 0.000004847 - 0.563792644
96 RY*(9)C4 111 0.000001884 - 2.701486699
97 RY*(10)C4 112 0.000000534 - 2.195986986
98 RY*(11)C4 113 0.000000059 - 23.145473184
99 RY*(12)C4 114 0.000001502 - 2.811592426
100 RY*(13)C4 115 0.000003496 - 1.118723806
101 RY*(14)C4 116 0.000002665 - 2.767352704
102 RY*(15)C4 117 0.000007062 - 1.158968941
103 RY*(16)C4 118 0.000002377 - 2.779227049
104 RY*(17)C4 119 0.000000283 - 1.424152595
105 RY*(18)C4 120 0.000000947 - 2.629663807
106 RY*(19)C4 121 0.000006041 - 1.685655882
107 RY*(20)C4 122 0.000005135 - 2.783622284
108 RY*(21)C4 123 0.000004443 - 1.623239401
109 RY*(22)C4 124 0.000004012 - 2.869938887
110 RY*(1)H5 125 0.000422476 - 0.885194918
111 RY*(2)H5 126 0.000123839 - 1.869874144
112 RY*(3)H5 127 0.000125696 - 1.833982493
113 RY*(4)H5 128 0.000054906 - 1.978950162
114 RY*(5)H5 129 0.000014493 - 2.359832639
115 RY*(1)H6 130 0.000651537 - 0.675331797
116 RY*(2)H6 131 0.000141597 - 1.883100974
117 RY*(3)H6 132 0.000114155 - 1.846672430
118 RY*(4)H6 133 0.000054860 - 1.956832166
119 RY*(5)H6 134 0.000026809 - 2.575019455
120 RY*(1)H7 135 0.000699785 - 0.668810116
121 RY*(2)H7 136 0.000145863 - 1.888502113
122 RY*(3)H7 137 0.000116347 - 1.842745482
123 RY*(4)H7 138 0.000056026 - 1.950213002
124 RY*(5)H7 139 0.000026213 - 2.581930399
125 RY*(1)H8 140 0.000982980 - 0.673951104
126 RY*(2)H8 141 0.000151767 - 1.868185434
127 RY*(3)H8 142 0.000128039 - 2.043346264
128 RY*(4)H8 143 0.000054693 - 2.026218419
129 RY*(5)H8 144 0.000030423 - 2.611346983
130 RY*(1)H9 145 0.000903360 - 0.684176012
131 RY*(2)H9 146 0.000149591 - 1.854771435
132 RY*(3)H9 147 0.000122970 - 2.037615504
133 RY*(4)H9 148 0.000053267 - 2.005853210
134 RY*(5)H9 149 0.000029493 - 2.639943840
135 RY*(1)H10 150 0.000661328 - 0.702965604
136 RY*(2)H10 151 0.000185199 - 1.851429630
137 RY*(3)H10 152 0.000100678 - 1.957928231
138 RY*(4)H10 153 0.000091817 - 1.980482601
139 RY*(5)H10 154 0.000054285 - 2.530852986
140 RY*(1)H11 155 0.001074585 - 0.681795772
141 RY*(2)H11 156 0.000219237 - 1.926363983
142 RY*(3)H11 157 0.000119057 - 1.841537486
143 RY*(4)H11 158 0.000074914 - 1.989786988
144 RY*(5)H11 159 0.000045762 - 2.509590155
145 RY*(1)C12 160 0.002692960 - 0.711579228
146 RY*(2)C12 161 0.001561510 - 0.796966347
147 RY*(3)C12 162 0.000705098 - 0.846918523
148 RY*(4)C12 163 0.000342163 - 0.945024521
149 RY*(5)C12 164 0.000248085 - 0.866446504
150 RY*(6)C12 165 0.000154927 - 1.118506592
151 RY*(7)C12 166 0.000114496 - 1.377114004
152 RY*(8)C12 167 0.000061974 - 1.459616708
153 RY*(9)C12 168 0.000029138 - 1.598153463
154 RY*(10)C12 169 0.000033420 - 0.892965475
155 RY*(11)C12 170 0.000000009 - 22.576298196
156 RY*(12)C12 171 0.000000629 - 2.758877722
157 RY*(13)C12 172 0.000000625 - 0.780439564
158 RY*(14)C12 173 0.000000752 - 2.821879916
159 RY*(15)C12 174 0.000004277 - 1.045054419
160 RY*(16)C12 175 0.000000788 - 2.711184395
161 RY*(17)C12 176 0.000001282 - 1.646891598
162 RY*(18)C12 177 0.000001029 - 1.460403810
163 RY*(19)C12 178 0.000000951 - 1.349392894
164 RY*(20)C12 179 0.000000785 - 2.517782529
165 RY*(21)C12 180 0.000003354 - 2.394912717
166 RY*(22)C12 181 0.000000643 - 2.945952270
167 RY*(1)H13 182 0.000707782 - 0.633015200
168 RY*(2)H13 183 0.000146336 - 1.928538520
169 RY*(3)H13 184 0.000106275 - 1.800497680
170 RY*(4)H13 185 0.000063930 - 2.064746730
171 RY*(5)H13 186 0.000035437 - 2.388558459
172 RY*(1)H14 187 0.000466527 - 0.758483634
173 RY*(2)H14 188 0.000149892 - 1.871795722
174 RY*(3)H14 189 0.000100629 - 1.856514246
175 RY*(4)H14 190 0.000057187 - 1.983803771
176 RY*(5)H14 191 0.000024712 - 2.368524194
177 RY*(1)H15 192 0.000659493 - 0.659024644
178 RY*(2)H15 193 0.000130566 - 1.828771813
179 RY*(3)H15 194 0.000107885 - 1.974703812
180 RY*(4)H15 195 0.000067945 - 2.048392869
181 RY*(5)H15 196 0.000039671 - 2.456605172
182 RY*(1)H16 197 0.000506669 - 0.693785793
183 RY*(2)H16 198 0.000136748 - 1.842418415
184 RY*(3)H16 199 0.000107943 - 1.945395784
185 RY*(4)H16 200 0.000060809 - 2.007406957
186 RY*(5)H16 201 0.000025012 - 2.465418061
187 BD*(1)C1-C2 0.026684777 - -0.040940903
188 BD*(1)C1-C12 0.005909540 - 0.254108564
189 BD*(1)C1-H15 0.012639789 - 0.201517907
190 BD*(1)C1-H16 0.011732543 - 0.201900822
191 BD*(1)C2-C3 0.015017701 - 0.179228734
192 BD*(1)C2-H10 0.018672735 - 0.196375214
193 BD*(1)C2-H11 0.028811328 - 0.141967119
194 BD*(1)C3-C4 0.005860637 - 0.216349362
195 BD*(1)C3-H8 0.014262240 - 0.224109594
196 BD*(1)C3-H9 0.014691837 - 0.232722768
197 BD*(1)C4-H5 0.004165531 - 0.266404374
198 BD*(1)C4-H6 0.006566937 - 0.256362652
199 BD*(1)C4-H7 0.006719660 - 0.253562876
200 BD*(1)C12-H13 0.010180747 - 0.191924726
201 BD*(1)C12-H14 0.010224371 - 0.192466952

Quote

A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR.