WebMO Job Summary

127635: C8H8 styrene Cs, 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) Geom=Connectivity
Method B3LYP
Stoichiometry C8H8
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -309.73927855 Hartree
Dipole Moment 0.2122 Debye
Server class (128432)
CPU time 173.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.2164766 0.17400292972
b 1.5441508 0.05150732645
c 1.1914614 0.03974287439

Partial Charges

Atom Symbol Charge
1 C -0.184208  
2 C -0.075761  
3 C -0.176786  
4 C -0.545863  
5 C 0.980203  
6 C -0.169572  
7 H 0.083670  
8 C -0.192033  
9 C -0.313967  
10 H 0.097911  
11 H 0.087757  
12 H 0.079463  
13 H 0.077320  
14 H 0.083716  
15 H 0.084109  
16 H 0.084042  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -10.18823
2 - 2 - -10.1821
3 - 2 - -10.17875
4 - 2 - -10.17847
5 - 2 - -10.17799
6 - 2 - -10.17771
7 - 2 - -10.17758
8 - 2 - -10.16982
9 - 2 - -0.8681
10 - 2 - -0.7974
11 - 2 - -0.75461
12 - 2 - -0.73312
13 - 2 - -0.63141
14 - 2 - -0.61187
15 - 2 - -0.56616
16 - 2 - -0.52149
17 - 2 - -0.48171
18 - 2 - -0.46277
19 - 2 - -0.44683
20 - 2 - -0.42798
21 - 2 - -0.42003
22 - 2 - -0.3838
23 - 2 - -0.37792
24 - 2 - -0.35265
25 - 2 - -0.34601
26 - 2 - -0.31004
27 - 2 - -0.2624
28 - 2 - -0.23484
29 - 0 - -0.04925
30 - 0 - -0.01827
31 - 0 - 0.00249
32 - 0 - 0.01567
33 - 0 - 0.01726
34 - 0 - 0.03287
35 - 0 - 0.03681
36 - 0 - 0.0376
37 - 0 - 0.05323
38 - 0 - 0.05812
39 - 0 - 0.06585
40 - 0 - 0.06724
41 - 0 - 0.08048
42 - 0 - 0.0881
43 - 0 - 0.09964
44 - 0 - 0.10304
45 - 0 - 0.10767
46 - 0 - 0.11721
47 - 0 - 0.12492
48 - 0 - 0.13874
49 - 0 - 0.14076
50 - 0 - 0.14473
51 - 0 - 0.15097
52 - 0 - 0.16109
53 - 0 - 0.1668
54 - 0 - 0.16954
55 - 0 - 0.17201
56 - 0 - 0.17617
57 - 0 - 0.19506
58 - 0 - 0.19945
59 - 0 - 0.19994
60 - 0 - 0.20151
61 - 0 - 0.21085
62 - 0 - 0.21741
63 - 0 - 0.21879
64 - 0 - 0.22808
65 - 0 - 0.2324
66 - 0 - 0.23582
67 - 0 - 0.24385
68 - 0 - 0.25441
69 - 0 - 0.26418
70 - 0 - 0.2699
71 - 0 - 0.28802
72 - 0 - 0.2936
73 - 0 - 0.30903
74 - 0 - 0.32044
75 - 0 - 0.32213
76 - 0 - 0.3352
77 - 0 - 0.37026
78 - 0 - 0.40322
79 - 0 - 0.42926
80 - 0 - 0.46074
81 - 0 - 0.46783
82 - 0 - 0.48929
83 - 0 - 0.50035
84 - 0 - 0.51317
85 - 0 - 0.51585
86 - 0 - 0.52142
87 - 0 - 0.52575
88 - 0 - 0.52847
89 - 0 - 0.52973
90 - 0 - 0.5316
91 - 0 - 0.55631
92 - 0 - 0.55851
93 - 0 - 0.57201
94 - 0 - 0.57325
95 - 0 - 0.59992
96 - 0 - 0.61117
97 - 0 - 0.62312
98 - 0 - 0.63755
99 - 0 - 0.63791
100 - 0 - 0.64165
101 - 0 - 0.65651
102 - 0 - 0.6581
103 - 0 - 0.67337
104 - 0 - 0.69095
105 - 0 - 0.70185
106 - 0 - 0.70239
107 - 0 - 0.71338
108 - 0 - 0.7382
109 - 0 - 0.74783
110 - 0 - 0.76749
111 - 0 - 0.77873
112 - 0 - 0.78021
113 - 0 - 0.78172
114 - 0 - 0.79342
115 - 0 - 0.7962
116 - 0 - 0.8074
117 - 0 - 0.81076
118 - 0 - 0.83322
119 - 0 - 0.84212
120 - 0 - 0.84325
121 - 0 - 0.85266
122 - 0 - 0.86365
123 - 0 - 0.87192
124 - 0 - 0.89522
125 - 0 - 0.91441
126 - 0 - 0.96874
127 - 0 - 1.01796
128 - 0 - 1.04849
129 - 0 - 1.0706
130 - 0 - 1.08106
131 - 0 - 1.10854
132 - 0 - 1.13667
133 - 0 - 1.16051
134 - 0 - 1.1613
135 - 0 - 1.17359
136 - 0 - 1.22171
137 - 0 - 1.22213
138 - 0 - 1.24438
139 - 0 - 1.2807
140 - 0 - 1.29753
141 - 0 - 1.3072
142 - 0 - 1.31929
143 - 0 - 1.3339
144 - 0 - 1.3479
145 - 0 - 1.35915
146 - 0 - 1.36773
147 - 0 - 1.39451
148 - 0 - 1.4406
149 - 0 - 1.44752
150 - 0 - 1.48777
151 - 0 - 1.50678
152 - 0 - 1.52955
153 - 0 - 1.56649
154 - 0 - 1.58529
155 - 0 - 1.59633
156 - 0 - 1.61603
157 - 0 - 1.66891
158 - 0 - 1.69641
159 - 0 - 1.72434
160 - 0 - 1.75971
161 - 0 - 1.76163
162 - 0 - 1.78127
163 - 0 - 1.78186
164 - 0 - 1.90025
165 - 0 - 1.92423
166 - 0 - 1.95622
167 - 0 - 1.99764
168 - 0 - 2.06985
169 - 0 - 2.09058
170 - 0 - 2.14513
171 - 0 - 2.19082
172 - 0 - 2.21883
173 - 0 - 2.28547
174 - 0 - 2.3033
175 - 0 - 2.33115
176 - 0 - 2.34407
177 - 0 - 2.43362
178 - 0 - 2.49862
179 - 0 - 2.58958
180 - 0 - 2.63558
181 - 0 - 2.65738
182 - 0 - 2.66647
183 - 0 - 2.67134
184 - 0 - 2.71383
185 - 0 - 2.73318
186 - 0 - 2.74648
187 - 0 - 2.75193
188 - 0 - 2.77185
189 - 0 - 2.77941
190 - 0 - 2.81056
191 - 0 - 2.8388
192 - 0 - 2.83964
193 - 0 - 2.83969
194 - 0 - 2.86311
195 - 0 - 2.90795
196 - 0 - 2.93862
197 - 0 - 2.96709
198 - 0 - 3.02079
199 - 0 - 3.03954
200 - 0 - 3.08356
201 - 0 - 3.09422
202 - 0 - 3.09849
203 - 0 - 3.13003
204 - 0 - 3.16478
205 - 0 - 3.18643
206 - 0 - 3.19489
207 - 0 - 3.2183
208 - 0 - 3.25427
209 - 0 - 3.26991
210 - 0 - 3.29322
211 - 0 - 3.29363
212 - 0 - 3.29808
213 - 0 - 3.32519
214 - 0 - 3.33884
215 - 0 - 3.3542
216 - 0 - 3.36031
217 - 0 - 3.41062
218 - 0 - 3.44515
219 - 0 - 3.46286
220 - 0 - 3.47509
221 - 0 - 3.50122
222 - 0 - 3.50562
223 - 0 - 3.55713
224 - 0 - 3.57289
225 - 0 - 3.59481
226 - 0 - 3.59762
227 - 0 - 3.60862
228 - 0 - 3.62267
229 - 0 - 3.62658
230 - 0 - 3.65439
231 - 0 - 3.68289
232 - 0 - 3.68429
233 - 0 - 3.7081
234 - 0 - 3.74878
235 - 0 - 3.75372
236 - 0 - 3.76442
237 - 0 - 3.76877
238 - 0 - 3.83685
239 - 0 - 3.85896
240 - 0 - 3.87754
241 - 0 - 3.91978
242 - 0 - 3.93598
243 - 0 - 3.94582
244 - 0 - 3.97171
245 - 0 - 4.0135
246 - 0 - 4.09626
247 - 0 - 4.12779
248 - 0 - 4.17882
249 - 0 - 4.26149
250 - 0 - 4.54185
251 - 0 - 4.57088
252 - 0 - 4.65486
253 - 0 - 4.78782
254 - 0 - 4.82335
255 - 0 - 5.0933
256 - 0 - 5.29985
257 - 0 - 23.66659
258 - 0 - 23.85713
259 - 0 - 24.0014
260 - 0 - 24.03732
261 - 0 - 24.06584
262 - 0 - 24.12743
263 - 0 - 24.14957
264 - 0 - 24.21654
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.19993  
2 C -0.20141  
3 C -0.19618  
4 C -0.17958  
5 C -0.08472  
6 C -0.18131  
7 H 0.20217  
8 C -0.19064  
9 C -0.35250  
10 H 0.19293  
11 H 0.18090  
12 H 0.19414  
13 H 0.20053  
14 H 0.20484  
15 H 0.20511  
16 H 0.20565  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999145789 - -10.030501586
2 C1 Val(2S) 0.948334497 - -0.166078150
3 C1 Ryd(4S) 0.001158141 - 1.333785046
4 C1 Ryd(3S) 0.000108764 - 1.250139625
5 C1 Ryd(5S) 0.000002880 - 20.816704500
6 C1 Val(2p) 1.164053812 - -0.057132097
7 C1 Ryd(4p) 0.006867704 - 1.100180314
8 C1 Ryd(3p) 0.000259125 - 0.349040991
9 C1 Ryd(5p) 0.000062335 - 3.432212722
10 C1 Val(2p) 1.072631188 - -0.051637376
11 C1 Ryd(4p) 0.004647152 - 0.838987922
12 C1 Ryd(3p) 0.000369292 - 0.508562163
13 C1 Ryd(5p) 0.000196055 - 3.389973800
14 C1 Val(2p) 0.995785635 - -0.110757913
15 C1 Ryd(4p) 0.001070231 - 0.511546221
16 C1 Ryd(3p) 0.000331817 - 0.316491982
17 C1 Ryd(5p) 0.000017595 - 2.749830807
18 C1 Ryd(3d) 0.000760410 - 2.138953728
19 C1 Ryd(4d) 0.000501805 - 3.518481323
20 C1 Ryd(3d) 0.000308603 - 1.384231012
21 C1 Ryd(4d) 0.000058329 - 2.910301355
22 C1 Ryd(3d) 0.000190318 - 1.477144264
23 C1 Ryd(4d) 0.000141111 - 3.001029396
24 C1 Ryd(3d) 0.000754673 - 2.238296695
25 C1 Ryd(4d) 0.000744545 - 3.560551496
26 C1 Ryd(3d) 0.001339049 - 1.866551785
27 C1 Ryd(4d) 0.000088242 - 3.242872552
28 C2 Cor(1S) 1.999146216 - -10.031092682
29 C2 Val(2S) 0.951036928 - -0.167755201
30 C2 Ryd(3S) 0.001178141 - 1.075550100
31 C2 Ryd(4S) 0.000110999 - 1.410601061
32 C2 Ryd(5S) 0.000005682 - 21.041604259
33 C2 Val(2p) 1.067871151 - -0.051883990
34 C2 Ryd(4p) 0.004704588 - 0.797450579
35 C2 Ryd(3p) 0.000463242 - 0.507658116
36 C2 Ryd(5p) 0.000196677 - 3.414897899
37 C2 Val(2p) 1.165455076 - -0.056238856
38 C2 Ryd(4p) 0.006742794 - 1.074012940
39 C2 Ryd(3p) 0.000270548 - 0.407599281
40 C2 Ryd(5p) 0.000059250 - 3.435498317
41 C2 Val(2p) 0.997560451 - -0.111004232
42 C2 Ryd(4p) 0.001391647 - 0.507347315
43 C2 Ryd(3p) 0.000330809 - 0.310993243
44 C2 Ryd(5p) 0.000021186 - 2.754800616
45 C2 Ryd(3d) 0.000772082 - 2.112982288
46 C2 Ryd(4d) 0.000475214 - 3.494369393
47 C2 Ryd(3d) 0.000175185 - 1.482957645
48 C2 Ryd(4d) 0.000133054 - 2.989767287
49 C2 Ryd(3d) 0.000326363 - 1.388302224
50 C2 Ryd(4d) 0.000052994 - 2.898778978
51 C2 Ryd(3d) 0.000738469 - 2.229974272
52 C2 Ryd(4d) 0.000761165 - 3.537380778
53 C2 Ryd(3d) 0.001344700 - 1.851475358
54 C2 Ryd(4d) 0.000089333 - 3.220804882
55 C3 Cor(1S) 1.999154392 - -10.031270974
56 C3 Val(2S) 0.948755568 - -0.166826933
57 C3 Ryd(4S) 0.001140300 - 1.326510003
58 C3 Ryd(3S) 0.000117142 - 0.850513185
59 C3 Ryd(5S) 0.000008851 - 21.240612056
60 C3 Val(2p) 1.121174269 - -0.054901721
61 C3 Ryd(4p) 0.005946002 - 0.967831780
62 C3 Ryd(3p) 0.000244983 - 0.441970607
63 C3 Ryd(5p) 0.000110463 - 3.385462987
64 C3 Val(2p) 1.112911814 - -0.052741784
65 C3 Ryd(4p) 0.005329550 - 0.980550302
66 C3 Ryd(3p) 0.000287133 - 0.488765113
67 C3 Ryd(5p) 0.000136529 - 3.366942581
68 C3 Val(2p) 0.994738995 - -0.110973913
69 C3 Ryd(4p) 0.001007240 - 0.516131482
70 C3 Ryd(3p) 0.000358122 - 0.315189386
71 C3 Ryd(5p) 0.000009897 - 2.748204755
72 C3 Ryd(3d) 0.000664855 - 2.339774300
73 C3 Ryd(4d) 0.000815616 - 3.532233115
74 C3 Ryd(3d) 0.000254341 - 1.513466146
75 C3 Ryd(4d) 0.000083225 - 2.863081273
76 C3 Ryd(3d) 0.000304461 - 1.522869751
77 C3 Ryd(4d) 0.000088808 - 2.877221513
78 C3 Ryd(3d) 0.000818322 - 2.177649989
79 C3 Ryd(4d) 0.000320964 - 3.452915275
80 C3 Ryd(3d) 0.001292173 - 1.943505773
81 C3 Ryd(4d) 0.000107789 - 3.175862112
82 C4 Cor(1S) 1.999050259 - -10.028610692
83 C4 Val(2S) 0.936281694 - -0.157852807
84 C4 Ryd(4S) 0.001377925 - 1.100627880
85 C4 Ryd(3S) 0.000152717 - 0.871041339
86 C4 Ryd(5S) 0.000013391 - 21.485465156
87 C4 Val(2p) 1.160443263 - -0.054437555
88 C4 Ryd(4p) 0.005741961 - 1.165162414
89 C4 Ryd(3p) 0.000326216 - 0.575234932
90 C4 Ryd(5p) 0.000106693 - 3.302504301
91 C4 Val(2p) 1.075430171 - -0.051077529
92 C4 Ryd(4p) 0.003537727 - 1.029872472
93 C4 Ryd(3p) 0.000340307 - 0.622757980
94 C4 Ryd(5p) 0.000185182 - 3.368893818
95 C4 Val(2p) 0.989820568 - -0.110010549
96 C4 Ryd(4p) 0.000875891 - 0.564307423
97 C4 Ryd(3p) 0.000782799 - 0.305962648
98 C4 Ryd(5p) 0.000020033 - 2.766018589
99 C4 Ryd(3d) 0.000918516 - 2.079897787
100 C4 Ryd(4d) 0.000537988 - 3.584927751
101 C4 Ryd(3d) 0.000357728 - 1.359467655
102 C4 Ryd(4d) 0.000045778 - 2.967085016
103 C4 Ryd(3d) 0.000228954 - 1.440656005
104 C4 Ryd(4d) 0.000132595 - 3.049024971
105 C4 Ryd(3d) 0.000881929 - 2.231648696
106 C4 Ryd(4d) 0.000558734 - 3.646789330
107 C4 Ryd(3d) 0.001382687 - 1.884655798
108 C4 Ryd(4d) 0.000045101 - 3.359930602
109 C5 Cor(1S) 1.998988903 - -10.039244529
110 C5 Val(2S) 0.885155971 - -0.132412166
111 C5 Ryd(3S) 0.000554397 - 1.185147790
112 C5 Ryd(4S) 0.000121787 - 1.199664338
113 C5 Ryd(5S) 0.000013755 - 21.175841774
114 C5 Val(2p) 1.094519601 - -0.062912867
115 C5 Ryd(4p) 0.006663420 - 1.195914252
116 C5 Ryd(3p) 0.000157264 - 0.510982980
117 C5 Ryd(5p) 0.000175196 - 3.634257990
118 C5 Val(2p) 1.081883124 - -0.060988235
119 C5 Ryd(4p) 0.006307502 - 1.239898311
120 C5 Ryd(3p) 0.000200111 - 0.584489269
121 C5 Ryd(5p) 0.000121859 - 3.608045133
122 C5 Val(2p) 1.003023786 - -0.104407678
123 C5 Ryd(4p) 0.000797932 - 0.573162525
124 C5 Ryd(3p) 0.000272469 - 0.339822454
125 C5 Ryd(5p) 0.000020159 - 2.816237329
126 C5 Ryd(3d) 0.001030134 - 2.217499286
127 C5 Ryd(4d) 0.000958079 - 3.772073365
128 C5 Ryd(3d) 0.000180741 - 1.167079040
129 C5 Ryd(4d) 0.000253780 - 3.416898373
130 C5 Ryd(3d) 0.000318071 - 1.150451313
131 C5 Ryd(4d) 0.000184194 - 3.442698718
132 C5 Ryd(3d) 0.000902772 - 2.132832772
133 C5 Ryd(4d) 0.000777690 - 3.707148238
134 C5 Ryd(3d) 0.001069508 - 1.749429795
135 C5 Ryd(4d) 0.000068176 - 3.593872726
136 C6 Cor(1S) 1.999072555 - -10.029116789
137 C6 Val(2S) 0.939581504 - -0.159872463
138 C6 Ryd(3S) 0.001161284 - 1.093944011
139 C6 Ryd(4S) 0.000086428 - 1.284142590
140 C6 Ryd(5S) 0.000012594 - 21.152783942
141 C6 Val(2p) 1.111993307 - -0.050878899
142 C6 Ryd(4p) 0.005021060 - 0.921726646
143 C6 Ryd(3p) 0.000382450 - 0.503004935
144 C6 Ryd(5p) 0.000149656 - 3.530198875
145 C6 Val(2p) 1.116535103 - -0.056457351
146 C6 Ryd(4p) 0.005162452 - 1.074286874
147 C6 Ryd(3p) 0.000396678 - 0.471557409
148 C6 Ryd(5p) 0.000136730 - 3.560223967
149 C6 Val(2p) 0.995247895 - -0.111512528
150 C6 Ryd(4p) 0.001120061 - 0.515505188
151 C6 Ryd(3p) 0.000436697 - 0.315176315
152 C6 Ryd(5p) 0.000034405 - 2.798235853
153 C6 Ryd(3d) 0.000716108 - 2.232927870
154 C6 Ryd(4d) 0.000889909 - 3.650590447
155 C6 Ryd(3d) 0.000296250 - 1.405766181
156 C6 Ryd(4d) 0.000054466 - 3.003603545
157 C6 Ryd(3d) 0.000266567 - 1.401166808
158 C6 Ryd(4d) 0.000110617 - 2.990366741
159 C6 Ryd(3d) 0.000740302 - 2.062744204
160 C6 Ryd(4d) 0.000328228 - 3.567475486
161 C6 Ryd(3d) 0.001294289 - 1.853572453
162 C6 Ryd(4d) 0.000077594 - 3.321423271
163 H7 Val(1S) 0.796226027 - 0.043022025
164 H7 Ryd(2S) 0.000784691 - 1.270602482
165 H7 Ryd(3S) 0.000137899 - 1.803246036
166 H7 Ryd(2p) 0.000264787 - 2.765139805
167 H7 Ryd(2p) 0.000229909 - 2.730149201
168 H7 Ryd(2p) 0.000190615 - 1.935646530
169 C8 Cor(1S) 1.999127422 - -10.035489287
170 C8 Val(2S) 0.955784420 - -0.177853108
171 C8 Ryd(4S) 0.002569160 - 0.949699509
172 C8 Ryd(3S) 0.000089788 - 0.930459225
173 C8 Ryd(5S) 0.000012260 - 22.184480197
174 C8 Val(2p) 1.154348847 - -0.066511298
175 C8 Ryd(4p) 0.006512048 - 1.079042347
176 C8 Ryd(3p) 0.000238318 - 0.411272973
177 C8 Ryd(5p) 0.000122839 - 3.492327109
178 C8 Val(2p) 1.068394343 - -0.044151027
179 C8 Ryd(4p) 0.004568259 - 0.793159223
180 C8 Ryd(3p) 0.000340567 - 0.541820007
181 C8 Ryd(5p) 0.000131983 - 3.461468586
182 C8 Val(2p) 0.992924802 - -0.110957818
183 C8 Ryd(4p) 0.000901154 - 0.521156320
184 C8 Ryd(3p) 0.000224697 - 0.360819299
185 C8 Ryd(5p) 0.000016879 - 2.730494033
186 C8 Ryd(3d) 0.000729773 - 2.482531365
187 C8 Ryd(4d) 0.000691567 - 3.309169374
188 C8 Ryd(3d) 0.000334769 - 1.817162287
189 C8 Ryd(4d) 0.000072752 - 2.502074880
190 C8 Ryd(3d) 0.000321014 - 1.856359887
191 C8 Ryd(4d) 0.000008618 - 2.570188396
192 C8 Ryd(3d) 0.000787357 - 2.253714739
193 C8 Ryd(4d) 0.000402775 - 3.102189666
194 C8 Ryd(3d) 0.000865883 - 2.153323374
195 C8 Ryd(4d) 0.000115249 - 2.904264384
196 C9 Cor(1S) 1.999190119 - -10.026430598
197 C9 Val(2S) 1.037312577 - -0.213425138
198 C9 Ryd(4S) 0.001813291 - 0.924789295
199 C9 Ryd(3S) 0.000099044 - 0.567735575
200 C9 Ryd(5S) 0.000001968 - 22.354018754
201 C9 Val(2p) 1.125168641 - -0.057296344
202 C9 Ryd(3p) 0.002309309 - 0.591243545
203 C9 Ryd(4p) 0.000149908 - 0.803177637
204 C9 Ryd(5p) 0.000177102 - 3.143437117
205 C9 Val(2p) 1.164685800 - -0.052241151
206 C9 Ryd(4p) 0.003177442 - 0.846543504
207 C9 Ryd(3p) 0.000188517 - 0.553951523
208 C9 Ryd(5p) 0.000037048 - 3.105697944
209 C9 Val(2p) 1.011221745 - -0.120387295
210 C9 Ryd(4p) 0.001944401 - 0.445188533
211 C9 Ryd(3p) 0.000113521 - 0.419780557
212 C9 Ryd(5p) 0.000015265 - 2.637858808
213 C9 Ryd(3d) 0.001466844 - 2.182472400
214 C9 Ryd(4d) 0.000185783 - 3.014244676
215 C9 Ryd(3d) 0.000441026 - 1.651641788
216 C9 Ryd(4d) 0.000022075 - 2.609166595
217 C9 Ryd(3d) 0.000134144 - 1.493272038
218 C9 Ryd(4d) 0.000029945 - 2.526015965
219 C9 Ryd(3d) 0.001086857 - 2.141409186
220 C9 Ryd(4d) 0.000237889 - 2.910796347
221 C9 Ryd(3d) 0.001235871 - 1.937028360
222 C9 Ryd(4d) 0.000050157 - 2.846721843
223 H10 Val(1S) 0.805491787 - 0.038135975
224 H10 Ryd(2S) 0.000772556 - 0.761923865
225 H10 Ryd(3S) 0.000127744 - 2.051224344
226 H10 Ryd(2p) 0.000083507 - 2.339696748
227 H10 Ryd(2p) 0.000347898 - 2.842620625
228 H10 Ryd(2p) 0.000244253 - 1.819024520
229 H11 Val(1S) 0.817383799 - 0.032162284
230 H11 Ryd(2S) 0.000885511 - 0.958483651
231 H11 Ryd(3S) 0.000120871 - 1.895819670
232 H11 Ryd(2p) 0.000240603 - 2.728867560
233 H11 Ryd(2p) 0.000232953 - 2.459933783
234 H11 Ryd(2p) 0.000231543 - 1.832390372
235 H12 Val(1S) 0.804159305 - 0.041488090
236 H12 Ryd(2S) 0.000950612 - 1.193785146
237 H12 Ryd(3S) 0.000089128 - 1.828734807
238 H12 Ryd(2p) 0.000285966 - 2.800923340
239 H12 Ryd(2p) 0.000194310 - 2.678028360
240 H12 Ryd(2p) 0.000184423 - 1.900310441
241 H13 Val(1S) 0.796843393 - 0.045445494
242 H13 Ryd(2S) 0.001864860 - 0.487497730
243 H13 Ryd(3S) 0.000187776 - 2.314050481
244 H13 Ryd(2p) 0.000299648 - 2.926359118
245 H13 Ryd(2p) 0.000084827 - 2.635555465
246 H13 Ryd(2p) 0.000192751 - 1.941750333
247 H14 Val(1S) 0.793777815 - 0.046169293
248 H14 Ryd(2S) 0.000572469 - 1.097537243
249 H14 Ryd(3S) 0.000153696 - 1.980586696
250 H14 Ryd(2p) 0.000243437 - 2.734048264
251 H14 Ryd(2p) 0.000213139 - 2.725395650
252 H14 Ryd(2p) 0.000199802 - 1.916800201
253 H15 Val(1S) 0.793584821 - 0.046348766
254 H15 Ryd(2S) 0.000492430 - 1.027039961
255 H15 Ryd(3S) 0.000148876 - 2.021068296
256 H15 Ryd(2p) 0.000067575 - 2.565410267
257 H15 Ryd(2p) 0.000393175 - 2.872360340
258 H15 Ryd(2p) 0.000205317 - 1.916679605
259 H16 Val(1S) 0.792987655 - 0.045989880
260 H16 Ryd(2S) 0.000548888 - 1.077670431
261 H16 Ryd(3S) 0.000153338 - 1.980679070
262 H16 Ryd(2p) 0.000381838 - 2.864032535
263 H16 Ryd(2p) 0.000079090 - 2.584051196
264 H16 Ryd(2p) 0.000201634 - 1.916931137

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(35.79%)p1.79(64.10%)d0.00(0.11%) 0.999243924 - -0.064264823
2 BD(1)C2(C1) 2s(35.75%)p1.79(64.14%)d0.00(0.11%) 0.995816078 - -0.061959818
3 BD(2)C1(C2) 1s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.996639177 - -0.111508379
4 BD(2)C2(C1) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.998519250 - -0.111981945
5 BD(1)C1(C6) 1s(35.77%)p1.79(64.11%)d0.00(0.11%) 0.993190883 - -0.060427257
6 BD(1)C6(C1) 6s(36.03%)p1.77(63.87%)d0.00(0.10%) 1.000159006 - -0.065692644
7 BD(1)C1(H16) 1s(28.31%)p2.53(71.65%)d0.00(0.04%) 1.199966711 - -0.131716223
8 BD(1)H16(C1) 16s(99.96%)p0.00(0.04%) 0.793343367 - 0.048078010
9 BD(1)C2(C3) 2s(35.59%)p1.81(64.30%)d0.00(0.11%) 0.996244695 - -0.063588205
10 BD(1)C3(C2) 3s(35.70%)p1.80(64.19%)d0.00(0.11%) 0.999083991 - -0.065924936
11 BD(1)C2(H15) 2s(28.54%)p2.50(71.41%)d0.00(0.04%) 1.199773319 - -0.131670759
12 BD(1)H15(C2) 15s(99.96%)p0.00(0.04%) 0.793947076 - 0.048376208
13 BD(1)C3(C4) 3s(35.94%)p1.78(63.94%)d0.00(0.11%) 0.991686427 - -0.059110046
14 BD(1)C4(C3) 4s(36.21%)p1.76(63.69%)d0.00(0.10%) 1.001245898 - -0.062269690
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.995583779 - -0.111846498
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.990936785 - -0.110468162
17 BD(1)C3(H14) 3s(28.24%)p2.54(71.72%)d0.00(0.04%) 1.199225101 - -0.131060693
18 BD(1)H14(C3) 14s(99.96%)p0.00(0.04%) 0.794134646 - 0.048299183
19 BD(1)C4(C5) 4s(35.55%)p1.81(64.34%)d0.00(0.11%) 0.979375886 - -0.052176698
20 BD(1)C5(C4) 5s(33.98%)p1.94(65.96%)d0.00(0.06%) 1.018555594 - -0.073884846
21 BD(1)C4(H13) 4s(28.10%)p2.56(71.84%)d0.00(0.06%) 1.197462580 - -0.130738458
22 BD(1)H13(C4) 13s(99.97%)p0.00(0.03%) 0.797082187 - 0.047988732
23 BD(1)C5(C6) 5s(33.62%)p1.97(66.31%)d0.00(0.07%) 1.018052837 - -0.072340130
24 BD(1)C6(C5) 6s(35.79%)p1.79(64.11%)d0.00(0.10%) 0.977022125 - -0.053205209
25 BD(2)C5(C6) 5s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.003264133 - -0.104036301
26 BD(2)C6(C5) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.996115229 - -0.112053492
27 BD(1)C5(C8) 5s(32.31%)p2.09(67.63%)d0.00(0.05%) 1.027335169 - -0.099812665
28 BD(1)C8(C5) 8s(34.17%)p1.92(65.76%)d0.00(0.08%) 0.975758235 - -0.076254928
29 BD(1)C6(H7) 6s(28.06%)p2.56(71.90%)d0.00(0.04%) 1.196900343 - -0.131315425
30 BD(1)H7(C6) 7s(99.95%)p0.00(0.05%) 0.796606647 - 0.045601135
31 BD(1)C8(C9) 8s(39.19%)p1.55(60.73%)d0.00(0.08%) 1.023687477 - -0.073067578
32 BD(1)C9(C8) 9s(40.58%)p1.46(59.24%)d0.00(0.18%) 0.972300741 - -0.036124868
33 BD(2)C8(C9) 8s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.993869234 - -0.112355388
34 BD(2)C9(C8) 9s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.013143261 - -0.122823179
35 BD(1)C8(H12) 8s(26.65%)p2.75(73.30%)d0.00(0.06%) 1.185525681 - -0.121046386
36 BD(1)H12(C8) 12s(99.96%)p0.00(0.04%) 0.804509388 - 0.043957952
37 BD(1)C9(H10) 9s(29.59%)p2.38(70.32%)d0.00(0.08%) 1.184692686 - -0.128992711
38 BD(1)H10(C9) 10s(99.96%)p0.00(0.04%) 0.805805344 - 0.040178458
39 BD(1)C9(H11) 9s(29.80%)p2.35(70.11%)d0.00(0.09%) 1.177010612 - -0.131209824
40 BD(1)H11(C9) 11s(99.96%)p0.00(0.04%) 0.817694204 - 0.035090543
41 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999148594 - -10.030753680
42 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999148984 - -10.031353419
43 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999157000 - -10.031529561
44 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999052736 - -10.028882377
45 CR(1)C5 s(100.00%) 1.998988634 - -10.039282658
46 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999075280 - -10.029399201
47 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999127582 - -10.035669776
48 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999194567 - -10.026733580
49 RY*(1)C1 s(0.19%)p99.99(89.57%)d53.20(10.24%) 0.006526091 - 1.256535652
50 RY*(2)C1 s(0.15%)p99.99(99.54%)d2.16(0.31%) 0.002215018 - 1.322200417
51 RY*(3)C1 s(0.00%)p1.00(77.99%)d0.28(22.01%) 0.000869607 - 0.462553148
52 RY*(4)C1 s(47.68%)p0.20(9.70%)d0.89(42.61%) 0.000682636 - 1.782402944
53 RY*(5)C1 s(5.34%)p7.19(38.37%)d10.55(56.30%) 0.000562648 - 1.818419391
54 RY*(6)C1 s(0.00%)p1.00(2.04%)d47.93(97.96%) 0.000384273 - 3.003692340
55 RY*(7)C1 s(59.68%)p0.16(9.30%)d0.52(31.02%) 0.000197371 - 2.165923201
56 RY*(8)C1 s(24.39%)p0.23(5.53%)d2.87(70.08%) 0.000108116 - 1.646921774
57 RY*(9)C1 s(7.34%)p8.89(65.29%)d3.73(27.37%) 0.000059871 - 2.391688304
58 RY*(10)C1 s(17.52%)p3.14(55.01%)d1.57(27.47%) 0.000056981 - 1.320138208
59 RY*(11)C1 s(2.00%)p14.13(28.29%)d34.82(69.70%) 0.000035697 - 2.934172126
60 RY*(12)C1 s(0.57%)p92.45(52.87%)d81.41(46.56%) 0.000011661 - 2.208499503
61 RY*(13)C1 s(96.87%)p0.02(2.25%)d0.01(0.88%) 0.000000423 - 20.228401248
62 RY*(14)C1 s(0.00%)p1.00(98.36%)d0.02(1.64%) 0.000000188 - 0.453499714
63 RY*(15)C1 s(0.00%)p1.00(18.58%)d4.38(81.42%) 0.000004817 - 1.282458639
64 RY*(16)C1 s(0.00%)p1.00(2.38%)d40.98(97.62%) 0.000001587 - 2.929785674
65 RY*(17)C1 s(11.50%)p3.93(45.20%)d3.77(43.31%) 0.000003615 - 1.321168021
66 RY*(18)C1 s(0.00%)p1.00(0.94%)d99.99(99.06%) 0.000002903 - 1.430658690
67 RY*(19)C1 s(18.13%)p1.22(22.21%)d3.29(59.66%) 0.000006285 - 2.913868819
68 RY*(20)C1 s(8.73%)p7.79(68.03%)d2.66(23.24%) 0.000006849 - 2.948999764
69 RY*(21)C1 s(0.00%)p1.00(99.74%)d0.00(0.26%) 0.000001087 - 2.788677297
70 RY*(22)C1 s(0.03%)p99.99(8.99%)d99.99(90.98%) 0.000002084 - 3.307768068
71 RY*(1)C2 s(0.86%)p99.99(89.75%)d10.85(9.39%) 0.006428246 - 1.264393874
72 RY*(2)C2 s(0.00%)p1.00(99.47%)d0.01(0.53%) 0.002174585 - 1.337533761
73 RY*(3)C2 s(0.00%)p1.00(81.52%)d0.23(18.48%) 0.001111358 - 0.438728166
74 RY*(4)C2 s(4.93%)p9.47(46.67%)d9.82(48.40%) 0.000681688 - 1.419704179
75 RY*(5)C2 s(41.91%)p0.18(7.56%)d1.21(50.53%) 0.000685325 - 1.790049049
76 RY*(6)C2 s(0.00%)p1.00(0.15%)d99.99(99.85%) 0.000359173 - 3.054321028
77 RY*(7)C2 s(63.12%)p0.15(9.44%)d0.43(27.44%) 0.000193386 - 1.940088073
78 RY*(8)C2 s(33.16%)p0.11(3.49%)d1.91(63.35%) 0.000117937 - 1.526307708
79 RY*(9)C2 s(0.37%)p99.99(81.66%)d48.18(17.96%) 0.000057570 - 2.630812113
80 RY*(10)C2 s(13.60%)p4.78(65.04%)d1.57(21.36%) 0.000047807 - 2.107107392
81 RY*(11)C2 s(4.01%)p2.81(11.26%)d21.12(84.72%) 0.000026958 - 2.828650845
82 RY*(12)C2 s(0.00%)p1.00(99.75%)d0.00(0.25%) 0.000000225 - 2.791229695
83 RY*(13)C2 s(94.28%)p0.04(3.54%)d0.02(2.18%) 0.000001439 - 20.254805120
84 RY*(14)C2 s(11.77%)p6.08(71.64%)d1.41(16.59%) 0.000006474 - 3.011442619
85 RY*(15)C2 s(0.44%)p99.99(56.63%)d98.43(42.93%) 0.000002390 - 2.057862707
86 RY*(16)C2 s(0.00%)p1.00(0.55%)d99.99(99.45%) 0.000000019 - 1.418048803
87 RY*(17)C2 s(0.00%)p1.00(16.13%)d5.20(83.87%) 0.000001279 - 1.315498206
88 RY*(18)C2 s(0.00%)p1.00(1.97%)d49.88(98.03%) 0.000000355 - 2.921429057
89 RY*(19)C2 s(21.90%)p0.89(19.55%)d2.67(58.55%) 0.000006050 - 2.803728234
90 RY*(20)C2 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.000000031 - 0.394670067
91 RY*(21)C2 s(9.28%)p3.48(32.26%)d6.30(58.46%) 0.000007007 - 1.199399314
92 RY*(22)C2 s(0.48%)p4.49(2.18%)d99.99(97.34%) 0.000002315 - 3.421576005
93 RY*(1)C3 s(0.37%)p99.99(90.35%)d25.21(9.28%) 0.006425165 - 1.223704430
94 RY*(2)C3 s(0.21%)p99.99(99.70%)d0.40(0.08%) 0.002173713 - 1.292689116
95 RY*(3)C3 s(0.00%)p1.00(77.22%)d0.30(22.78%) 0.000832025 - 0.455991066
96 RY*(4)C3 s(55.83%)p0.10(5.82%)d0.69(38.35%) 0.000719903 - 1.867973904
97 RY*(5)C3 s(13.51%)p1.90(25.73%)d4.50(60.76%) 0.000453703 - 1.939659563
98 RY*(6)C3 s(0.00%)p1.00(0.19%)d99.99(99.81%) 0.000400621 - 2.837542598
99 RY*(7)C3 s(11.17%)p0.90(10.06%)d7.05(78.77%) 0.000142502 - 1.894513348
100 RY*(8)C3 s(22.43%)p1.78(39.93%)d1.68(37.65%) 0.000086816 - 4.202580036
101 RY*(9)C3 s(45.36%)p0.53(24.16%)d0.67(30.48%) 0.000063665 - 1.178099270
102 RY*(10)C3 s(1.09%)p37.86(41.13%)d53.19(57.78%) 0.000041180 - 3.603160769
103 RY*(11)C3 s(0.00%)p1.00(31.26%)d2.20(68.74%) 0.000028665 - 1.237807367
104 RY*(12)C3 s(12.88%)p5.92(76.20%)d0.85(10.92%) 0.000037891 - 1.398917262
105 RY*(13)C3 s(18.74%)p2.99(56.05%)d1.35(25.22%) 0.000013130 - 2.341094690
106 RY*(14)C3 s(7.32%)p7.25(53.02%)d5.42(39.66%) 0.000006898 - 1.289436808
107 RY*(15)C3 s(0.00%)p1.00(5.99%)d15.68(94.01%) -0.000000000 - 2.366510063
108 RY*(16)C3 s(0.00%)p1.00(3.23%)d29.96(96.77%) -0.000000000 - 2.172109275
109 RY*(17)C3 s(0.00%)p1.00(85.69%)d0.17(14.31%) 0.000000000 - 0.491637910
110 RY*(18)C3 s(1.49%)p37.33(55.57%)d28.85(42.95%) 0.000008672 - 2.375848941
111 RY*(19)C3 s(0.00%)p1.00(96.45%)d0.04(3.55%) -0.000000000 - 2.795438612
112 RY*(20)C3 s(90.27%)p0.06(5.02%)d0.05(4.71%) 0.000001125 - 19.126202306
113 RY*(21)C3 s(12.92%)p0.74(9.62%)d5.99(77.45%) 0.000008307 - 2.824668780
114 RY*(22)C3 s(6.54%)p1.19(7.78%)d13.10(85.68%) 0.000001526 - 3.094433780
115 RY*(1)C4 s(0.57%)p99.99(91.21%)d14.46(8.22%) 0.005653550 - 1.329497222
116 RY*(2)C4 s(0.91%)p99.99(93.80%)d5.83(5.29%) 0.002322737 - 1.413218173
117 RY*(3)C4 s(62.37%)p0.08(5.20%)d0.52(32.44%) 0.000861466 - 1.486169027
118 RY*(4)C4 s(0.00%)p1.00(78.84%)d0.27(21.16%) 0.000851795 - 0.492047730
119 RY*(5)C4 s(9.79%)p4.46(43.64%)d4.76(46.57%) 0.000546524 - 1.827679460
120 RY*(6)C4 s(0.00%)p1.00(3.31%)d29.17(96.69%) 0.000365889 - 2.763757226
121 RY*(7)C4 s(20.14%)p0.61(12.33%)d3.35(67.53%) 0.000363367 - 1.622218041
122 RY*(8)C4 s(7.30%)p3.90(28.50%)d8.80(64.20%) 0.000172626 - 2.189093595
123 RY*(9)C4 s(0.00%)p1.00(27.38%)d2.65(72.62%) 0.000109876 - 1.019688002
124 RY*(10)C4 s(5.81%)p9.01(52.35%)d7.20(41.84%) 0.000102821 - 2.038450335
125 RY*(11)C4 s(44.62%)p0.44(19.66%)d0.80(35.72%) 0.000061747 - 2.673933519
126 RY*(12)C4 s(4.23%)p4.17(17.63%)d18.47(78.14%) 0.000035957 - 3.555961781
127 RY*(13)C4 s(9.72%)p6.21(60.36%)d3.08(29.92%) 0.000024298 - 2.953464827
128 RY*(14)C4 s(0.76%)p99.99(87.49%)d15.48(11.75%) 0.000006949 - 0.978127910
129 RY*(15)C4 s(44.11%)p0.46(20.26%)d0.81(35.64%) 0.000011887 - 2.272770244
130 RY*(16)C4 s(0.00%)p1.00(2.91%)d33.40(97.09%) -0.000000000 - 3.193365461
131 RY*(17)C4 s(0.27%)p99.99(62.15%)d99.99(37.58%) 0.000007321 - 2.866027529
132 RY*(18)C4 s(0.00%)p1.00(10.97%)d8.12(89.03%) -0.000000000 - 1.663925771
133 RY*(19)C4 s(0.00%)p1.00(95.72%)d0.04(4.28%) 0.000000000 - 2.830819268
134 RY*(20)C4 s(88.78%)p0.06(5.44%)d0.07(5.78%) 0.000001866 - 19.320067815
135 RY*(21)C4 s(0.00%)p1.00(80.90%)d0.24(19.10%) 0.000000000 - 0.489376459
136 RY*(22)C4 s(0.77%)p0.16(0.12%)d99.99(99.11%) 0.000002244 - 3.764819418
137 RY*(1)C5 s(0.83%)p99.99(95.30%)d4.63(3.86%) 0.008401660 - 1.235202713
138 RY*(2)C5 s(0.61%)p99.99(86.58%)d21.12(12.81%) 0.005090593 - 1.305639780
139 RY*(3)C5 s(5.30%)p4.02(21.30%)d13.86(73.41%) 0.001332157 - 2.640914222
140 RY*(4)C5 s(0.00%)p1.00(81.12%)d0.23(18.88%) 0.000975765 - 0.890715984
141 RY*(5)C5 s(15.52%)p0.62(9.55%)d4.83(74.93%) 0.000856498 - 2.214375559
142 RY*(6)C5 s(56.97%)p0.17(9.43%)d0.59(33.59%) 0.000501445 - 1.433402478
143 RY*(7)C5 s(0.00%)p1.00(5.04%)d18.84(94.96%) 0.000464993 - 2.302246964
144 RY*(8)C5 s(0.00%)p1.00(7.80%)d11.81(92.20%) 0.000346241 - 2.265023619
145 RY*(9)C5 s(15.51%)p0.59(9.11%)d4.86(75.39%) 0.000179484 - 2.954700025
146 RY*(10)C5 s(9.57%)p2.34(22.39%)d7.11(68.04%) 0.000129988 - 3.122952193
147 RY*(11)C5 s(21.64%)p1.24(26.75%)d2.39(51.61%) 0.000075513 - 2.165784445
148 RY*(12)C5 s(12.21%)p5.70(69.58%)d1.49(18.21%) 0.000060625 - 3.051192610
149 RY*(13)C5 s(37.89%)p0.36(13.61%)d1.28(48.50%) 0.000035348 - 2.442779178
150 RY*(14)C5 s(5.86%)p13.16(77.14%)d2.90(16.99%) 0.000030188 - 2.116183629
151 RY*(15)C5 s(11.75%)p6.47(75.96%)d1.05(12.29%) 0.000036503 - 3.576579716
152 RY*(16)C5 s(0.00%)p1.00(98.94%)d0.01(1.06%) -0.000000000 - 0.446587346
153 RY*(17)C5 s(0.00%)p1.00(99.71%)d0.00(0.29%) -0.000000000 - 2.862009441
154 RY*(18)C5 s(0.00%)p1.00(6.87%)d13.57(93.13%) 0.000000000 - 2.519174264
155 RY*(19)C5 s(9.43%)p8.11(76.50%)d1.49(14.07%) 0.000003571 - 1.683739621
156 RY*(20)C5 s(89.85%)p0.07(6.38%)d0.04(3.78%) 0.000002314 - 18.098675065
157 RY*(21)C5 s(0.00%)p1.00(0.55%)d99.99(99.45%) -0.000000000 - 1.620220756
158 RY*(22)C5 s(7.14%)p0.07(0.52%)d12.93(92.34%) 0.000001130 - 3.454739286
159 RY*(1)C6 s(0.05%)p99.99(92.18%)d99.99(7.77%) 0.006321646 - 1.294688599
160 RY*(2)C6 s(0.06%)p99.99(95.57%)d71.93(4.36%) 0.002074814 - 1.135553045
161 RY*(3)C6 s(0.00%)p1.00(86.72%)d0.15(13.28%) 0.000916047 - 0.441998823
162 RY*(4)C6 s(40.62%)p0.12(4.80%)d1.34(54.58%) 0.000891933 - 1.813899682
163 RY*(5)C6 s(15.64%)p2.82(44.19%)d2.57(40.16%) 0.000655428 - 1.666986850
164 RY*(6)C6 s(0.00%)p1.00(1.83%)d53.55(98.17%) 0.000405211 - 2.723023480
165 RY*(7)C6 s(6.61%)p8.38(55.35%)d5.76(38.05%) 0.000244823 - 2.234829181
166 RY*(8)C6 s(32.02%)p0.64(20.64%)d1.48(47.34%) 0.000168467 - 2.112455546
167 RY*(9)C6 s(0.00%)p1.00(29.89%)d2.35(70.11%) 0.000130470 - 0.943873885
168 RY*(10)C6 s(39.47%)p1.05(41.45%)d0.48(19.08%) 0.000079392 - 1.221823269
169 RY*(11)C6 s(13.29%)p4.59(61.00%)d1.93(25.71%) 0.000039388 - 2.369687786
170 RY*(12)C6 s(29.57%)p0.46(13.63%)d1.92(56.80%) 0.000045645 - 2.234309265
171 RY*(13)C6 s(6.35%)p7.46(47.38%)d7.28(46.27%) 0.000032346 - 2.712513239
172 RY*(14)C6 s(13.87%)p0.68(9.38%)d5.53(76.75%) 0.000005937 - 3.103932694
173 RY*(15)C6 s(8.19%)p7.45(61.01%)d3.76(30.80%) 0.000008557 - 2.476856267
174 RY*(16)C6 s(0.00%)p1.00(0.32%)d99.99(99.68%) 0.000000000 - 2.388704078
175 RY*(17)C6 s(3.27%)p14.33(46.85%)d15.26(49.88%) 0.000008908 - 2.777468224
176 RY*(18)C6 s(0.00%)p1.00(9.98%)d9.02(90.02%) -0.000000000 - 2.553470296
177 RY*(19)C6 s(0.00%)p1.00(73.63%)d0.36(26.37%) -0.000000000 - 0.545802708
178 RY*(20)C6 s(0.00%)p1.00(97.66%)d0.02(2.34%) 0.000000000 - 2.833488323
179 RY*(21)C6 s(90.28%)p0.07(6.17%)d0.04(3.55%) 0.000001989 - 19.570396671
180 RY*(22)C6 s(0.84%)p0.61(0.51%)d99.99(98.64%) 0.000002202 - 3.538489639
181 RY*(1)H7 s(99.87%)p0.00(0.13%) 0.000787787 - 1.256442849
182 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000190615 - 1.935646530
183 RY*(3)H7 s(83.77%)p0.19(16.23%) 0.000156261 - 2.127990020
184 RY*(4)H7 s(4.05%)p23.70(95.95%) 0.000042726 - 2.626191132
185 RY*(5)H7 s(12.36%)p7.09(87.64%) 0.000049892 - 2.555934412
186 RY*(1)C8 s(1.12%)p81.58(91.76%)d6.32(7.11%) 0.006843965 - 1.177935459
187 RY*(2)C8 s(12.10%)p6.81(82.44%)d0.45(5.46%) 0.003264503 - 1.329137472
188 RY*(3)C8 s(0.00%)p1.00(51.79%)d0.93(48.21%) 0.000803087 - 1.309368173
189 RY*(4)C8 s(29.30%)p1.08(31.71%)d1.33(38.98%) 0.000699139 - 1.369279421
190 RY*(5)C8 s(36.49%)p0.71(25.98%)d1.03(37.52%) 0.000347867 - 2.030212666
191 RY*(6)C8 s(17.72%)p1.34(23.68%)d3.31(58.60%) 0.000271442 - 1.740137580
192 RY*(7)C8 s(20.36%)p1.08(21.94%)d2.83(57.71%) 0.000164644 - 2.079773759
193 RY*(8)C8 s(0.00%)p1.00(14.36%)d5.96(85.64%) 0.000108305 - 0.907922315
194 RY*(9)C8 s(17.25%)p2.32(40.00%)d2.48(42.75%) 0.000059142 - 1.707026510
195 RY*(10)C8 s(8.51%)p3.78(32.13%)d6.98(59.36%) 0.000035220 - 2.287829648
196 RY*(11)C8 s(0.00%)p1.00(44.10%)d1.27(55.90%) 0.000024061 - 1.055084485
197 RY*(12)C8 s(11.73%)p5.41(63.49%)d2.11(24.78%) 0.000011130 - 2.428125829
198 RY*(13)C8 s(21.47%)p0.56(11.94%)d3.10(66.59%) 0.000020136 - 2.746138094
199 RY*(14)C8 s(17.82%)p0.36(6.35%)d4.25(75.82%) 0.000003418 - 2.968562985
200 RY*(15)C8 s(5.01%)p14.43(72.27%)d4.54(22.72%) 0.000004725 - 1.211104649
201 RY*(16)C8 s(0.00%)p1.00(9.30%)d9.75(90.70%) 0.000000000 - 2.905987346
202 RY*(17)C8 s(0.00%)p1.00(77.29%)d0.29(22.71%) 0.000000000 - 0.651007647
203 RY*(18)C8 s(0.00%)p1.00(3.83%)d25.08(96.17%) 0.000000000 - 2.756420733
204 RY*(19)C8 s(3.78%)p23.53(89.02%)d1.90(7.20%) 0.000003725 - 2.912153923
205 RY*(20)C8 s(0.00%)p1.00(99.36%)d0.01(0.64%) -0.000000000 - 2.773861972
206 RY*(21)C8 s(93.21%)p0.01(0.58%)d0.07(6.20%) 0.000003118 - 20.359685575
207 RY*(22)C8 s(4.11%)p1.69(6.92%)d21.67(88.98%) 0.000001708 - 3.683852452
208 RY*(1)C9 s(1.84%)p50.05(92.08%)d3.30(6.08%) 0.003552594 - 1.040477424
209 RY*(2)C9 s(47.58%)p1.02(48.33%)d0.09(4.09%) 0.001329474 - 1.719030077
210 RY*(3)C9 s(0.00%)p1.00(90.24%)d0.11(9.76%) 0.000722069 - 0.440858601
211 RY*(4)C9 s(27.36%)p1.45(39.62%)d1.21(33.02%) 0.000241388 - 1.023205618
212 RY*(5)C9 s(1.06%)p19.14(20.31%)d74.12(78.63%) 0.000116255 - 1.646396923
213 RY*(6)C9 s(0.00%)p1.00(18.83%)d4.31(81.17%) 0.000056555 - 0.605571491
214 RY*(7)C9 s(4.65%)p7.06(32.80%)d13.46(62.55%) 0.000066401 - 1.741615105
215 RY*(8)C9 s(11.61%)p3.83(44.44%)d3.78(43.94%) 0.000019404 - 1.915690917
216 RY*(9)C9 s(5.48%)p13.25(72.62%)d3.99(21.90%) 0.000028994 - 1.635309337
217 RY*(10)C9 s(74.17%)p0.29(21.23%)d0.06(4.60%) 0.000003827 - 0.797181671
218 RY*(11)C9 s(0.00%)p1.00(83.52%)d0.20(16.48%) 0.000000083 - 0.687837271
219 RY*(12)C9 s(0.00%)p1.00(99.32%)d0.01(0.68%) 0.000000124 - 2.687615152
220 RY*(13)C9 s(7.49%)p0.67(5.05%)d11.68(87.46%) 0.000002847 - 1.976691308
221 RY*(14)C9 s(97.97%)p0.01(0.91%)d0.01(1.12%) 0.000000530 - 21.996424031
222 RY*(15)C9 s(0.00%)p1.00(0.17%)d99.99(99.83%) 0.000000009 - 1.689258562
223 RY*(16)C9 s(0.00%)p1.00(2.61%)d37.25(97.39%) 0.000000001 - 2.545850902
224 RY*(17)C9 s(1.94%)p49.67(96.21%)d0.96(1.86%) 0.000006794 - 0.622560065
225 RY*(18)C9 s(0.00%)p1.00(5.35%)d17.68(94.65%) 0.000000019 - 3.128368187
226 RY*(19)C9 s(10.69%)p7.21(77.11%)d1.14(12.20%) 0.000000935 - 2.999117002
227 RY*(20)C9 s(3.02%)p0.17(0.51%)d31.95(96.47%) 0.000001489 - 3.356319336
228 RY*(21)C9 s(4.89%)p8.85(43.31%)d10.58(51.80%) 0.000002231 - 2.029217670
229 RY*(22)C9 s(0.26%)p22.55(5.80%)d99.99(93.94%) 0.000002398 - 3.397698974
230 RY*(1)H10 s(95.51%)p0.05(4.49%) 0.000807629 - 0.819167426
231 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000244253 - 1.819024520
232 RY*(3)H10 s(88.93%)p0.12(11.07%) 0.000137751 - 2.151921695
233 RY*(4)H10 s(12.46%)p7.02(87.54%) 0.000049727 - 2.358246213
234 RY*(5)H10 s(3.14%)p30.81(96.86%) 0.000023040 - 2.664087764
235 RY*(1)H11 s(97.50%)p0.03(2.50%) 0.000909854 - 0.963304514
236 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000231543 - 1.832390372
237 RY*(3)H11 s(65.04%)p0.54(34.96%) 0.000147012 - 2.128122818
238 RY*(4)H11 s(30.78%)p2.25(69.22%) 0.000082275 - 2.338830487
239 RY*(5)H11 s(6.71%)p13.90(93.29%) 0.000030392 - 2.609918586
240 RY*(1)H12 s(99.96%)p0.00(0.04%) 0.000953874 - 1.185967501
241 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000184423 - 1.900310441
242 RY*(3)H12 s(61.80%)p0.62(38.20%) 0.000109047 - 2.265524962
243 RY*(4)H12 s(38.12%)p1.62(61.88%) 0.000057879 - 2.259717390
244 RY*(5)H12 s(0.17%)p99.99(99.83%) 0.000049133 - 2.787791938
245 RY*(1)H13 s(98.68%)p0.01(1.32%) 0.001890481 - 0.522578533
246 RY*(2)H13 s(89.76%)p0.11(10.24%) 0.000204157 - 2.372612463
247 RY*(3)H13 s(0.00%)p1.00(100.00%) 0.000192751 - 1.941750333
248 RY*(4)H13 s(6.92%)p13.45(93.08%) 0.000066905 - 2.680400348
249 RY*(5)H13 s(4.67%)p20.43(95.33%) 0.000036775 - 2.785328211
250 RY*(1)H14 s(99.33%)p0.01(0.67%) 0.000576568 - 1.147519981
251 RY*(2)H14 s(0.00%)p1.00(100.00%) 0.000199802 - 1.916800201
252 RY*(3)H14 s(97.18%)p0.03(2.82%) 0.000157560 - 2.056566338
253 RY*(4)H14 s(0.68%)p99.99(99.32%) 0.000052574 - 2.600542655
254 RY*(5)H14 s(2.85%)p34.06(97.15%) 0.000039208 - 2.730808990
255 RY*(1)H15 s(98.01%)p0.02(1.99%) 0.000501685 - 1.143414038
256 RY*(2)H15 s(0.00%)p1.00(100.00%) 0.000205317 - 1.916679605
257 RY*(3)H15 s(94.97%)p0.05(5.03%) 0.000155908 - 2.135845513
258 RY*(4)H15 s(0.01%)p1.00(99.99%) 0.000048470 - 2.548060436
259 RY*(5)H15 s(7.05%)p13.18(92.95%) 0.000033738 - 2.656531434
260 RY*(1)H16 s(98.84%)p0.01(1.16%) 0.000555055 - 1.152579244
261 RY*(2)H16 s(0.00%)p1.00(100.00%) 0.000201634 - 1.916931137
262 RY*(3)H16 s(92.21%)p0.08(7.79%) 0.000164208 - 2.145846744
263 RY*(4)H16 s(0.20%)p99.99(99.80%) 0.000052057 - 2.553458869
264 RY*(5)H16 s(8.80%)p10.36(91.20%) 0.000036123 - 2.652460247

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 274, 275 1.978729018 - -0.699828001
2 BD(2)C1-C2 276, 277 1.665050847 - -0.252768076
3 BD(1)C1-C6 278, 279 1.978455341 - -0.700086787
4 BD(1)C1-H16 280, 281 1.979250718 - -0.516707307
5 BD(1)C2-C3 282, 283 1.978787364 - -0.697451651
6 BD(1)C2-H15 284, 285 1.979757715 - -0.517649575
7 BD(1)C3-C4 286, 287 1.978195963 - -0.701507033
8 BD(2)C3-C4 288, 289 1.681193722 - -0.253627165
9 BD(1)C3-H14 290, 291 1.979289148 - -0.516280019
10 BD(1)C4-C5 292, 293 1.971987492 - -0.688863298
11 BD(1)C4-H13 294, 295 1.979419495 - -0.517143764
12 BD(1)C5-C6 296, 297 1.973128256 - -0.689201733
13 BD(2)C5-C6 298, 299 1.632180326 - -0.248134823
14 BD(1)C5-C8 300, 301 1.975262685 - -0.654675160
15 BD(1)C6-H7 302, 303 1.978901015 - -0.515634159
16 BD(1)C8-C9 304, 305 1.987902343 - -0.751411689
17 BD(2)C8-C9 306, 307 1.939738811 - -0.275015007
18 BD(1)C8-H12 308, 309 1.972544923 - -0.507268508
19 BD(1)C9-H10 310, 311 1.983155985 - -0.519678175
20 BD(1)C9-H11 312, 313 1.983100939 - -0.523994057
21 CR(1)C1 314 1.999148594 - -10.030753680
22 CR(1)C2 315 1.999148984 - -10.031353419
23 CR(1)C3 316 1.999157000 - -10.031529561
24 CR(1)C4 317 1.999052736 - -10.028882377
25 CR(1)C5 318 1.998988634 - -10.039282658
26 CR(1)C6 319 1.999075280 - -10.029399201
27 CR(1)C8 320 1.999127582 - -10.035669776
28 CR(1)C9 321 1.999194567 - -10.026733580
29 RY*(1)C1 322 0.006526091 - 1.256535652
30 RY*(2)C1 323 0.002215018 - 1.322200417
31 RY*(3)C1 324 0.000869607 - 0.462553148
32 RY*(4)C1 325 0.000682636 - 1.782402944
33 RY*(5)C1 326 0.000562648 - 1.818419391
34 RY*(6)C1 327 0.000384273 - 3.003692340
35 RY*(7)C1 328 0.000197371 - 2.165923201
36 RY*(8)C1 329 0.000108116 - 1.646921774
37 RY*(9)C1 330 0.000059871 - 2.391688304
38 RY*(10)C1 331 0.000056981 - 1.320138208
39 RY*(11)C1 332 0.000035697 - 2.934172126
40 RY*(12)C1 333 0.000011661 - 2.208499503
41 RY*(13)C1 334 0.000000423 - 20.228401248
42 RY*(14)C1 335 0.000000188 - 0.453499714
43 RY*(15)C1 336 0.000004817 - 1.282458639
44 RY*(16)C1 337 0.000001587 - 2.929785674
45 RY*(17)C1 338 0.000003615 - 1.321168021
46 RY*(18)C1 339 0.000002903 - 1.430658690
47 RY*(19)C1 340 0.000006285 - 2.913868819
48 RY*(20)C1 341 0.000006849 - 2.948999764
49 RY*(21)C1 342 0.000001087 - 2.788677297
50 RY*(22)C1 343 0.000002084 - 3.307768068
51 RY*(1)C2 344 0.006428246 - 1.264393874
52 RY*(2)C2 345 0.002174585 - 1.337533761
53 RY*(3)C2 346 0.001111358 - 0.438728166
54 RY*(4)C2 347 0.000681688 - 1.419704179
55 RY*(5)C2 348 0.000685325 - 1.790049049
56 RY*(6)C2 349 0.000359173 - 3.054321028
57 RY*(7)C2 350 0.000193386 - 1.940088073
58 RY*(8)C2 351 0.000117937 - 1.526307708
59 RY*(9)C2 352 0.000057570 - 2.630812113
60 RY*(10)C2 353 0.000047807 - 2.107107392
61 RY*(11)C2 354 0.000026958 - 2.828650845
62 RY*(12)C2 355 0.000000225 - 2.791229695
63 RY*(13)C2 356 0.000001439 - 20.254805120
64 RY*(14)C2 357 0.000006474 - 3.011442619
65 RY*(15)C2 358 0.000002390 - 2.057862707
66 RY*(16)C2 359 0.000000019 - 1.418048803
67 RY*(17)C2 360 0.000001279 - 1.315498206
68 RY*(18)C2 361 0.000000355 - 2.921429057
69 RY*(19)C2 362 0.000006050 - 2.803728234
70 RY*(20)C2 363 0.000000031 - 0.394670067
71 RY*(21)C2 364 0.000007007 - 1.199399314
72 RY*(22)C2 365 0.000002315 - 3.421576005
73 RY*(1)C3 366 0.006425165 - 1.223704430
74 RY*(2)C3 367 0.002173713 - 1.292689116
75 RY*(3)C3 368 0.000832025 - 0.455991066
76 RY*(4)C3 369 0.000719903 - 1.867973904
77 RY*(5)C3 370 0.000453703 - 1.939659563
78 RY*(6)C3 371 0.000400621 - 2.837542598
79 RY*(7)C3 372 0.000142502 - 1.894513348
80 RY*(8)C3 373 0.000086816 - 4.202580036
81 RY*(9)C3 374 0.000063665 - 1.178099270
82 RY*(10)C3 375 0.000041180 - 3.603160769
83 RY*(11)C3 376 0.000028665 - 1.237807367
84 RY*(12)C3 377 0.000037891 - 1.398917262
85 RY*(13)C3 378 0.000013130 - 2.341094690
86 RY*(14)C3 379 0.000006898 - 1.289436808
87 RY*(15)C3 380 -0.000000000 - 2.366510063
88 RY*(16)C3 381 -0.000000000 - 2.172109275
89 RY*(17)C3 382 0.000000000 - 0.491637910
90 RY*(18)C3 383 0.000008672 - 2.375848941
91 RY*(19)C3 384 -0.000000000 - 2.795438612
92 RY*(20)C3 385 0.000001125 - 19.126202306
93 RY*(21)C3 386 0.000008307 - 2.824668780
94 RY*(22)C3 387 0.000001526 - 3.094433780
95 RY*(1)C4 388 0.005653550 - 1.329497222
96 RY*(2)C4 389 0.002322737 - 1.413218173
97 RY*(3)C4 390 0.000861466 - 1.486169027
98 RY*(4)C4 391 0.000851795 - 0.492047730
99 RY*(5)C4 392 0.000546524 - 1.827679460
100 RY*(6)C4 393 0.000365889 - 2.763757226
101 RY*(7)C4 394 0.000363367 - 1.622218041
102 RY*(8)C4 395 0.000172626 - 2.189093595
103 RY*(9)C4 396 0.000109876 - 1.019688002
104 RY*(10)C4 397 0.000102821 - 2.038450335
105 RY*(11)C4 398 0.000061747 - 2.673933519
106 RY*(12)C4 399 0.000035957 - 3.555961781
107 RY*(13)C4 400 0.000024298 - 2.953464827
108 RY*(14)C4 401 0.000006949 - 0.978127910
109 RY*(15)C4 402 0.000011887 - 2.272770244
110 RY*(16)C4 403 -0.000000000 - 3.193365461
111 RY*(17)C4 404 0.000007321 - 2.866027529
112 RY*(18)C4 405 -0.000000000 - 1.663925771
113 RY*(19)C4 406 0.000000000 - 2.830819268
114 RY*(20)C4 407 0.000001866 - 19.320067815
115 RY*(21)C4 408 0.000000000 - 0.489376459
116 RY*(22)C4 409 0.000002244 - 3.764819418
117 RY*(1)C5 410 0.008401660 - 1.235202713
118 RY*(2)C5 411 0.005090593 - 1.305639780
119 RY*(3)C5 412 0.001332157 - 2.640914222
120 RY*(4)C5 413 0.000975765 - 0.890715984
121 RY*(5)C5 414 0.000856498 - 2.214375559
122 RY*(6)C5 415 0.000501445 - 1.433402478
123 RY*(7)C5 416 0.000464993 - 2.302246964
124 RY*(8)C5 417 0.000346241 - 2.265023619
125 RY*(9)C5 418 0.000179484 - 2.954700025
126 RY*(10)C5 419 0.000129988 - 3.122952193
127 RY*(11)C5 420 0.000075513 - 2.165784445
128 RY*(12)C5 421 0.000060625 - 3.051192610
129 RY*(13)C5 422 0.000035348 - 2.442779178
130 RY*(14)C5 423 0.000030188 - 2.116183629
131 RY*(15)C5 424 0.000036503 - 3.576579716
132 RY*(16)C5 425 -0.000000000 - 0.446587346
133 RY*(17)C5 426 -0.000000000 - 2.862009441
134 RY*(18)C5 427 0.000000000 - 2.519174264
135 RY*(19)C5 428 0.000003571 - 1.683739621
136 RY*(20)C5 429 0.000002314 - 18.098675065
137 RY*(21)C5 430 -0.000000000 - 1.620220756
138 RY*(22)C5 431 0.000001130 - 3.454739286
139 RY*(1)C6 432 0.006321646 - 1.294688599
140 RY*(2)C6 433 0.002074814 - 1.135553045
141 RY*(3)C6 434 0.000916047 - 0.441998823
142 RY*(4)C6 435 0.000891933 - 1.813899682
143 RY*(5)C6 436 0.000655428 - 1.666986850
144 RY*(6)C6 437 0.000405211 - 2.723023480
145 RY*(7)C6 438 0.000244823 - 2.234829181
146 RY*(8)C6 439 0.000168467 - 2.112455546
147 RY*(9)C6 440 0.000130470 - 0.943873885
148 RY*(10)C6 441 0.000079392 - 1.221823269
149 RY*(11)C6 442 0.000039388 - 2.369687786
150 RY*(12)C6 443 0.000045645 - 2.234309265
151 RY*(13)C6 444 0.000032346 - 2.712513239
152 RY*(14)C6 445 0.000005937 - 3.103932694
153 RY*(15)C6 446 0.000008557 - 2.476856267
154 RY*(16)C6 447 0.000000000 - 2.388704078
155 RY*(17)C6 448 0.000008908 - 2.777468224
156 RY*(18)C6 449 -0.000000000 - 2.553470296
157 RY*(19)C6 450 -0.000000000 - 0.545802708
158 RY*(20)C6 451 0.000000000 - 2.833488323
159 RY*(21)C6 452 0.000001989 - 19.570396671
160 RY*(22)C6 453 0.000002202 - 3.538489639
161 RY*(1)H7 454 0.000787787 - 1.256442849
162 RY*(2)H7 455 0.000190615 - 1.935646530
163 RY*(3)H7 456 0.000156261 - 2.127990020
164 RY*(4)H7 457 0.000042726 - 2.626191132
165 RY*(5)H7 458 0.000049892 - 2.555934412
166 RY*(1)C8 459 0.006843965 - 1.177935459
167 RY*(2)C8 460 0.003264503 - 1.329137472
168 RY*(3)C8 461 0.000803087 - 1.309368173
169 RY*(4)C8 462 0.000699139 - 1.369279421
170 RY*(5)C8 463 0.000347867 - 2.030212666
171 RY*(6)C8 464 0.000271442 - 1.740137580
172 RY*(7)C8 465 0.000164644 - 2.079773759
173 RY*(8)C8 466 0.000108305 - 0.907922315
174 RY*(9)C8 467 0.000059142 - 1.707026510
175 RY*(10)C8 468 0.000035220 - 2.287829648
176 RY*(11)C8 469 0.000024061 - 1.055084485
177 RY*(12)C8 470 0.000011130 - 2.428125829
178 RY*(13)C8 471 0.000020136 - 2.746138094
179 RY*(14)C8 472 0.000003418 - 2.968562985
180 RY*(15)C8 473 0.000004725 - 1.211104649
181 RY*(16)C8 474 0.000000000 - 2.905987346
182 RY*(17)C8 475 0.000000000 - 0.651007647
183 RY*(18)C8 476 0.000000000 - 2.756420733
184 RY*(19)C8 477 0.000003725 - 2.912153923
185 RY*(20)C8 478 -0.000000000 - 2.773861972
186 RY*(21)C8 479 0.000003118 - 20.359685575
187 RY*(22)C8 480 0.000001708 - 3.683852452
188 RY*(1)C9 481 0.003552594 - 1.040477424
189 RY*(2)C9 482 0.001329474 - 1.719030077
190 RY*(3)C9 483 0.000722069 - 0.440858601
191 RY*(4)C9 484 0.000241388 - 1.023205618
192 RY*(5)C9 485 0.000116255 - 1.646396923
193 RY*(6)C9 486 0.000056555 - 0.605571491
194 RY*(7)C9 487 0.000066401 - 1.741615105
195 RY*(8)C9 488 0.000019404 - 1.915690917
196 RY*(9)C9 489 0.000028994 - 1.635309337
197 RY*(10)C9 490 0.000003827 - 0.797181671
198 RY*(11)C9 491 0.000000083 - 0.687837271
199 RY*(12)C9 492 0.000000124 - 2.687615152
200 RY*(13)C9 493 0.000002847 - 1.976691308
201 RY*(14)C9 494 0.000000530 - 21.996424031
202 RY*(15)C9 495 0.000000009 - 1.689258562
203 RY*(16)C9 496 0.000000001 - 2.545850902
204 RY*(17)C9 497 0.000006794 - 0.622560065
205 RY*(18)C9 498 0.000000019 - 3.128368187
206 RY*(19)C9 499 0.000000935 - 2.999117002
207 RY*(20)C9 500 0.000001489 - 3.356319336
208 RY*(21)C9 501 0.000002231 - 2.029217670
209 RY*(22)C9 502 0.000002398 - 3.397698974
210 RY*(1)H10 503 0.000807629 - 0.819167426
211 RY*(2)H10 504 0.000244253 - 1.819024520
212 RY*(3)H10 505 0.000137751 - 2.151921695
213 RY*(4)H10 506 0.000049727 - 2.358246213
214 RY*(5)H10 507 0.000023040 - 2.664087764
215 RY*(1)H11 508 0.000909854 - 0.963304514
216 RY*(2)H11 509 0.000231543 - 1.832390372
217 RY*(3)H11 510 0.000147012 - 2.128122818
218 RY*(4)H11 511 0.000082275 - 2.338830487
219 RY*(5)H11 512 0.000030392 - 2.609918586
220 RY*(1)H12 513 0.000953874 - 1.185967501
221 RY*(2)H12 514 0.000184423 - 1.900310441
222 RY*(3)H12 515 0.000109047 - 2.265524962
223 RY*(4)H12 516 0.000057879 - 2.259717390
224 RY*(5)H12 517 0.000049133 - 2.787791938
225 RY*(1)H13 518 0.001890481 - 0.522578533
226 RY*(2)H13 519 0.000204157 - 2.372612463
227 RY*(3)H13 520 0.000192751 - 1.941750333
228 RY*(4)H13 521 0.000066905 - 2.680400348
229 RY*(5)H13 522 0.000036775 - 2.785328211
230 RY*(1)H14 523 0.000576568 - 1.147519981
231 RY*(2)H14 524 0.000199802 - 1.916800201
232 RY*(3)H14 525 0.000157560 - 2.056566338
233 RY*(4)H14 526 0.000052574 - 2.600542655
234 RY*(5)H14 527 0.000039208 - 2.730808990
235 RY*(1)H15 528 0.000501685 - 1.143414038
236 RY*(2)H15 529 0.000205317 - 1.916679605
237 RY*(3)H15 530 0.000155908 - 2.135845513
238 RY*(4)H15 531 0.000048470 - 2.548060436
239 RY*(5)H15 532 0.000033738 - 2.656531434
240 RY*(1)H16 533 0.000555055 - 1.152579244
241 RY*(2)H16 534 0.000201634 - 1.916931137
242 RY*(3)H16 535 0.000164208 - 2.145846744
243 RY*(4)H16 536 0.000052057 - 2.553458869
244 RY*(5)H16 537 0.000036123 - 2.652460247
245 BD*(1)C1-C2 0.016330983 - 0.573603360
246 BD*(2)C1-C2 0.330107580 - 0.029277753
247 BD*(1)C1-C6 0.014894547 - 0.573966886
248 BD*(1)C1-H16 0.014059361 - 0.433069094
249 BD*(1)C2-C3 0.016541322 - 0.567938510
250 BD*(1)C2-H15 0.013962681 - 0.434355025
251 BD*(1)C3-C4 0.014736361 - 0.580127297
252 BD*(2)C3-C4 0.305326843 - 0.031312505
253 BD*(1)C3-H14 0.014070599 - 0.433518509
254 BD*(1)C4-C5 0.025943988 - 0.562801754
255 BD*(1)C4-H13 0.015125272 - 0.434394038
256 BD*(1)C5-C6 0.021946705 - 0.563656393
257 BD*(2)C5-C6 0.367199036 - 0.032045030
258 BD*(1)C5-C8 0.027830719 - 0.478607567
259 BD*(1)C6-H7 0.014605974 - 0.429919869
260 BD*(1)C8-C9 0.008085874 - 0.642219243
261 BD*(2)C8-C9 0.067273684 - 0.039836439
262 BD*(1)C8-H12 0.017490146 - 0.430180074
263 BD*(1)C9-H10 0.007342045 - 0.430863923
264 BD*(1)C9-H11 0.011603877 - 0.427874776

Quote

LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE.