WebMO Job Summary

273137: C9H10 trans beta-methylstyrene 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)
Method B3LYP
Stoichiometry C9H10
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -349.06967404 Hartree
Dipole Moment 0.5172 Debye
Server class (274081)
CPU time 357.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.0619282 0.16884775000
b 0.8632713 0.02879563101
c 0.7408532 0.02471220273

Partial Charges

Atom Symbol Charge
1 C -0.609888  
2 C -0.077031  
3 C -0.104001  
4 C 1.038655  
5 C -0.162646  
6 C -0.227660  
7 C -0.055461  
8 C -0.334032  
9 C -0.384206  
10 H 0.076687  
11 H 0.082042  
12 H 0.082281  
13 H 0.082593  
14 H 0.081108  
15 H 0.070970  
16 H 0.074496  
17 H 0.113141  
18 H 0.126476  
19 H 0.126476  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -10.18498
2 - 2 - -10.17639
3 - 2 - -10.17498
4 - 2 - -10.1745
5 - 2 - -10.1735
6 - 2 - -10.17339
7 - 2 - -10.17319
8 - 2 - -10.17238
9 - 2 - -10.16973
10 - 2 - -0.86411
11 - 2 - -0.80535
12 - 2 - -0.75536
13 - 2 - -0.74992
14 - 2 - -0.68607
15 - 2 - -0.61778
16 - 2 - -0.6023
17 - 2 - -0.555
18 - 2 - -0.52197
19 - 2 - -0.47153
20 - 2 - -0.46455
21 - 2 - -0.44281
22 - 2 - -0.4252
23 - 2 - -0.41904
24 - 2 - -0.4124
25 - 2 - -0.39087
26 - 2 - -0.37839
27 - 2 - -0.36419
28 - 2 - -0.34785
29 - 2 - -0.34127
30 - 2 - -0.30033
31 - 2 - -0.25851
32 - 2 - -0.22482
33 - 0 - -0.04157
34 - 0 - -0.01458
35 - 0 - 0.00414
36 - 0 - 0.01213
37 - 0 - 0.01563
38 - 0 - 0.03243
39 - 0 - 0.03576
40 - 0 - 0.03611
41 - 0 - 0.05226
42 - 0 - 0.05269
43 - 0 - 0.06085
44 - 0 - 0.06292
45 - 0 - 0.06422
46 - 0 - 0.07843
47 - 0 - 0.08599
48 - 0 - 0.09106
49 - 0 - 0.09438
50 - 0 - 0.09623
51 - 0 - 0.10946
52 - 0 - 0.12307
53 - 0 - 0.13499
54 - 0 - 0.14255
55 - 0 - 0.14364
56 - 0 - 0.14405
57 - 0 - 0.15099
58 - 0 - 0.15856
59 - 0 - 0.1607
60 - 0 - 0.16281
61 - 0 - 0.16736
62 - 0 - 0.17674
63 - 0 - 0.18657
64 - 0 - 0.19141
65 - 0 - 0.19617
66 - 0 - 0.20321
67 - 0 - 0.20428
68 - 0 - 0.20865
69 - 0 - 0.21096
70 - 0 - 0.21761
71 - 0 - 0.21876
72 - 0 - 0.22817
73 - 0 - 0.23339
74 - 0 - 0.24118
75 - 0 - 0.24828
76 - 0 - 0.25406
77 - 0 - 0.26361
78 - 0 - 0.26905
79 - 0 - 0.27652
80 - 0 - 0.28828
81 - 0 - 0.29511
82 - 0 - 0.30363
83 - 0 - 0.31798
84 - 0 - 0.32219
85 - 0 - 0.32738
86 - 0 - 0.33935
87 - 0 - 0.37146
88 - 0 - 0.388
89 - 0 - 0.41299
90 - 0 - 0.4352
91 - 0 - 0.43977
92 - 0 - 0.46814
93 - 0 - 0.4701
94 - 0 - 0.48821
95 - 0 - 0.50471
96 - 0 - 0.51411
97 - 0 - 0.5226
98 - 0 - 0.52593
99 - 0 - 0.52826
100 - 0 - 0.53325
101 - 0 - 0.53548
102 - 0 - 0.53678
103 - 0 - 0.54169
104 - 0 - 0.54919
105 - 0 - 0.57149
106 - 0 - 0.57575
107 - 0 - 0.58437
108 - 0 - 0.59821
109 - 0 - 0.6013
110 - 0 - 0.60528
111 - 0 - 0.61737
112 - 0 - 0.63308
113 - 0 - 0.64111
114 - 0 - 0.64546
115 - 0 - 0.64547
116 - 0 - 0.65446
117 - 0 - 0.66937
118 - 0 - 0.68162
119 - 0 - 0.69521
120 - 0 - 0.70164
121 - 0 - 0.70476
122 - 0 - 0.72139
123 - 0 - 0.73005
124 - 0 - 0.74765
125 - 0 - 0.75946
126 - 0 - 0.77107
127 - 0 - 0.78144
128 - 0 - 0.78157
129 - 0 - 0.78918
130 - 0 - 0.8019
131 - 0 - 0.80904
132 - 0 - 0.81998
133 - 0 - 0.82944
134 - 0 - 0.83425
135 - 0 - 0.83835
136 - 0 - 0.83971
137 - 0 - 0.86044
138 - 0 - 0.86839
139 - 0 - 0.87166
140 - 0 - 0.89559
141 - 0 - 0.93253
142 - 0 - 0.958
143 - 0 - 0.97419
144 - 0 - 0.99525
145 - 0 - 1.01583
146 - 0 - 1.05075
147 - 0 - 1.08115
148 - 0 - 1.08971
149 - 0 - 1.10302
150 - 0 - 1.12139
151 - 0 - 1.14132
152 - 0 - 1.1687
153 - 0 - 1.18658
154 - 0 - 1.2096
155 - 0 - 1.21132
156 - 0 - 1.22557
157 - 0 - 1.22785
158 - 0 - 1.26113
159 - 0 - 1.27143
160 - 0 - 1.29251
161 - 0 - 1.32451
162 - 0 - 1.32795
163 - 0 - 1.33377
164 - 0 - 1.33924
165 - 0 - 1.34725
166 - 0 - 1.37224
167 - 0 - 1.37383
168 - 0 - 1.40065
169 - 0 - 1.46184
170 - 0 - 1.47094
171 - 0 - 1.4823
172 - 0 - 1.50254
173 - 0 - 1.51755
174 - 0 - 1.54047
175 - 0 - 1.57223
176 - 0 - 1.58646
177 - 0 - 1.6047
178 - 0 - 1.62112
179 - 0 - 1.6567
180 - 0 - 1.67112
181 - 0 - 1.69506
182 - 0 - 1.72349
183 - 0 - 1.7718
184 - 0 - 1.78198
185 - 0 - 1.78815
186 - 0 - 1.81643
187 - 0 - 1.87146
188 - 0 - 1.90319
189 - 0 - 1.90877
190 - 0 - 1.93509
191 - 0 - 2.00052
192 - 0 - 2.05112
193 - 0 - 2.09608
194 - 0 - 2.16782
195 - 0 - 2.17819
196 - 0 - 2.21158
197 - 0 - 2.21815
198 - 0 - 2.24608
199 - 0 - 2.28714
200 - 0 - 2.33255
201 - 0 - 2.33495
202 - 0 - 2.346
203 - 0 - 2.34799
204 - 0 - 2.38451
205 - 0 - 2.50455
206 - 0 - 2.54433
207 - 0 - 2.58017
208 - 0 - 2.63445
209 - 0 - 2.64499
210 - 0 - 2.64609
211 - 0 - 2.66332
212 - 0 - 2.67134
213 - 0 - 2.69253
214 - 0 - 2.73507
215 - 0 - 2.74967
216 - 0 - 2.76036
217 - 0 - 2.77155
218 - 0 - 2.78307
219 - 0 - 2.8037
220 - 0 - 2.82404
221 - 0 - 2.82533
222 - 0 - 2.84239
223 - 0 - 2.84446
224 - 0 - 2.87272
225 - 0 - 2.91099
226 - 0 - 2.91472
227 - 0 - 2.98108
228 - 0 - 2.98453
229 - 0 - 3.07053
230 - 0 - 3.09412
231 - 0 - 3.09586
232 - 0 - 3.10057
233 - 0 - 3.13229
234 - 0 - 3.14034
235 - 0 - 3.18099
236 - 0 - 3.18494
237 - 0 - 3.21037
238 - 0 - 3.22727
239 - 0 - 3.24924
240 - 0 - 3.28782
241 - 0 - 3.29243
242 - 0 - 3.30257
243 - 0 - 3.31687
244 - 0 - 3.32779
245 - 0 - 3.33458
246 - 0 - 3.34202
247 - 0 - 3.3426
248 - 0 - 3.36702
249 - 0 - 3.39543
250 - 0 - 3.44086
251 - 0 - 3.4544
252 - 0 - 3.46602
253 - 0 - 3.48347
254 - 0 - 3.49791
255 - 0 - 3.51695
256 - 0 - 3.54651
257 - 0 - 3.55037
258 - 0 - 3.56126
259 - 0 - 3.57787
260 - 0 - 3.60024
261 - 0 - 3.62112
262 - 0 - 3.6266
263 - 0 - 3.6327
264 - 0 - 3.65814
265 - 0 - 3.69943
266 - 0 - 3.70331
267 - 0 - 3.73306
268 - 0 - 3.74099
269 - 0 - 3.75828
270 - 0 - 3.76551
271 - 0 - 3.77456
272 - 0 - 3.78395
273 - 0 - 3.83155
274 - 0 - 3.85856
275 - 0 - 3.87664
276 - 0 - 3.91155
277 - 0 - 3.93026
278 - 0 - 3.95182
279 - 0 - 3.97583
280 - 0 - 3.99172
281 - 0 - 4.06776
282 - 0 - 4.12083
283 - 0 - 4.16245
284 - 0 - 4.20606
285 - 0 - 4.24348
286 - 0 - 4.31418
287 - 0 - 4.43551
288 - 0 - 4.54759
289 - 0 - 4.58426
290 - 0 - 4.66372
291 - 0 - 4.80381
292 - 0 - 4.82762
293 - 0 - 5.11103
294 - 0 - 5.30347
295 - 0 - 23.66791
296 - 0 - 23.83776
297 - 0 - 23.98132
298 - 0 - 24.01383
299 - 0 - 24.04078
300 - 0 - 24.07879
301 - 0 - 24.13965
302 - 0 - 24.15172
303 - 0 - 24.26737
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.59847  
2 C -0.14719  
3 C -0.21025  
4 C -0.07314  
5 C -0.18540  
6 C -0.19915  
7 C -0.20751  
8 C -0.19643  
9 C -0.18451  
10 H 0.20010  
11 H 0.20376  
12 H 0.20434  
13 H 0.20456  
14 H 0.20112  
15 H 0.18905  
16 H 0.18271  
17 H 0.20105  
18 H 0.20767  
19 H 0.20767  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999344702 - -10.027763898
2 C1 Val(2S) 1.087021632 - -0.253144848
3 C1 Ryd(3S) 0.001299582 - 0.841804856
4 C1 Ryd(4S) 0.000064996 - 1.027701037
5 C1 Ryd(5S) 0.000000637 - 22.791755758
6 C1 Val(2p) 1.085955269 - -0.092803573
7 C1 Ryd(4p) 0.001066343 - 0.528052933
8 C1 Ryd(3p) 0.000242741 - 0.407862985
9 C1 Ryd(5p) 0.000110924 - 3.033008761
10 C1 Val(2p) 1.212588129 - -0.095949913
11 C1 Ryd(4p) 0.002944802 - 0.595901076
12 C1 Ryd(3p) 0.000052975 - 0.402182998
13 C1 Ryd(5p) 0.000019080 - 3.096114472
14 C1 Val(2p) 1.202092142 - -0.098917174
15 C1 Ryd(4p) 0.000445256 - 0.509407504
16 C1 Ryd(3p) 0.000033969 - 0.369946079
17 C1 Ryd(5p) 0.000049260 - 2.977118565
18 C1 Ryd(3d) 0.000472465 - 1.830477382
19 C1 Ryd(4d) 0.000175595 - 2.807257676
20 C1 Ryd(3d) 0.000676223 - 1.715518558
21 C1 Ryd(4d) 0.000006326 - 2.657670012
22 C1 Ryd(3d) 0.001256472 - 1.810146753
23 C1 Ryd(4d) 0.000009645 - 2.792235651
24 C1 Ryd(3d) 0.001329888 - 2.041982585
25 C1 Ryd(4d) 0.000051845 - 3.030727469
26 C1 Ryd(3d) 0.001087224 - 1.921851422
27 C1 Ryd(4d) 0.000067390 - 2.964021241
28 C2 Cor(1S) 1.999094961 - -10.032436855
29 C2 Val(2S) 0.958110884 - -0.178577933
30 C2 Ryd(4S) 0.001574449 - 1.223266385
31 C2 Ryd(3S) 0.000204181 - 1.070677617
32 C2 Ryd(5S) 0.000009643 - 21.586788870
33 C2 Val(2p) 1.051522097 - -0.048532383
34 C2 Ryd(4p) 0.003168319 - 0.976547155
35 C2 Ryd(3p) 0.000522884 - 0.622642791
36 C2 Ryd(5p) 0.000139536 - 3.352996767
37 C2 Val(2p) 1.144026136 - -0.046421765
38 C2 Ryd(4p) 0.002828831 - 0.772936064
39 C2 Ryd(3p) 0.000240430 - 0.358018223
40 C2 Ryd(5p) 0.000171586 - 3.678422832
41 C2 Val(2p) 0.979141131 - -0.106664419
42 C2 Ryd(4p) 0.001714923 - 0.484028970
43 C2 Ryd(3p) 0.000305598 - 0.372850672
44 C2 Ryd(5p) 0.000034778 - 2.772796059
45 C2 Ryd(3d) 0.001236844 - 2.339741710
46 C2 Ryd(4d) 0.000329745 - 3.239834803
47 C2 Ryd(3d) 0.000207383 - 1.836963200
48 C2 Ryd(4d) 0.000113220 - 2.625929832
49 C2 Ryd(3d) 0.000407324 - 1.779473578
50 C2 Ryd(4d) 0.000034449 - 2.544499827
51 C2 Ryd(3d) 0.000598528 - 2.238851937
52 C2 Ryd(4d) 0.000317406 - 3.133463403
53 C2 Ryd(3d) 0.000949356 - 2.118694543
54 C2 Ryd(4d) 0.000181010 - 2.881643327
55 C3 Cor(1S) 1.998994366 - -10.023075732
56 C3 Val(2S) 0.940810315 - -0.156334356
57 C3 Ryd(4S) 0.002608000 - 1.039836544
58 C3 Ryd(3S) 0.000081510 - 0.652334154
59 C3 Ryd(5S) 0.000006837 - 21.995803615
60 C3 Val(2p) 1.065254050 - -0.040530648
61 C3 Ryd(4p) 0.004986257 - 0.885114077
62 C3 Ryd(3p) 0.000279967 - 0.691694047
63 C3 Ryd(5p) 0.000123216 - 3.447757192
64 C3 Val(2p) 1.159300284 - -0.058873569
65 C3 Ryd(4p) 0.005321940 - 1.130786948
66 C3 Ryd(3p) 0.000379148 - 0.643446305
67 C3 Ryd(5p) 0.000164820 - 3.423946806
68 C3 Val(2p) 1.025414193 - -0.105970908
69 C3 Ryd(4p) 0.001131215 - 0.549048231
70 C3 Ryd(3p) 0.000635925 - 0.333290476
71 C3 Ryd(5p) 0.000031218 - 2.799865994
72 C3 Ryd(3d) 0.000724811 - 2.313856141
73 C3 Ryd(4d) 0.000583315 - 3.617091977
74 C3 Ryd(3d) 0.000383350 - 1.572185582
75 C3 Ryd(4d) 0.000015252 - 2.902715353
76 C3 Ryd(3d) 0.000369859 - 1.511252770
77 C3 Ryd(4d) 0.000057128 - 2.816908309
78 C3 Ryd(3d) 0.000897577 - 2.030007579
79 C3 Ryd(4d) 0.000432421 - 3.463595833
80 C3 Ryd(3d) 0.001184302 - 1.968573890
81 C3 Ryd(4d) 0.000079101 - 3.262853721
82 C4 Cor(1S) 1.999002048 - -10.035646568
83 C4 Val(2S) 0.883017766 - -0.128063752
84 C4 Ryd(3S) 0.000584395 - 1.143456653
85 C4 Ryd(4S) 0.000083234 - 2.099175756
86 C4 Ryd(5S) 0.000012273 - 20.222996223
87 C4 Val(2p) 1.078112433 - -0.051972033
88 C4 Ryd(4p) 0.006600278 - 1.318763873
89 C4 Ryd(3p) 0.000110897 - 0.601627345
90 C4 Ryd(5p) 0.000122598 - 3.600000303
91 C4 Val(2p) 1.095367720 - -0.059257544
92 C4 Ryd(4p) 0.006140211 - 1.184418595
93 C4 Ryd(3p) 0.000239035 - 0.557156815
94 C4 Ryd(5p) 0.000155494 - 3.622802232
95 C4 Val(2p) 0.997310892 - -0.099769337
96 C4 Ryd(4p) 0.000639799 - 0.582944895
97 C4 Ryd(3p) 0.000277489 - 0.388827338
98 C4 Ryd(5p) 0.000030525 - 2.779583085
99 C4 Ryd(3d) 0.000738165 - 2.168694831
100 C4 Ryd(4d) 0.000824297 - 3.822929540
101 C4 Ryd(3d) 0.000424346 - 1.249412068
102 C4 Ryd(4d) 0.000148164 - 3.358241636
103 C4 Ryd(3d) 0.000157813 - 1.263315105
104 C4 Ryd(4d) 0.000239328 - 3.331676914
105 C4 Ryd(3d) 0.000850283 - 2.192478989
106 C4 Ryd(4d) 0.000849145 - 3.689594496
107 C4 Ryd(3d) 0.001030846 - 1.829481747
108 C4 Ryd(4d) 0.000065742 - 3.533881184
109 C5 Cor(1S) 1.999072664 - -10.024542839
110 C5 Val(2S) 0.938956809 - -0.155615147
111 C5 Ryd(4S) 0.001185259 - 1.081210587
112 C5 Ryd(3S) 0.000065717 - 1.000327711
113 C5 Ryd(5S) 0.000020466 - 21.496784496
114 C5 Val(2p) 1.104133817 - -0.051135384
115 C5 Ryd(4p) 0.004722841 - 1.051722136
116 C5 Ryd(3p) 0.000333856 - 0.497113656
117 C5 Ryd(5p) 0.000141161 - 3.550620402
118 C5 Val(2p) 1.122929614 - -0.047387089
119 C5 Ryd(4p) 0.005349115 - 0.965771974
120 C5 Ryd(3p) 0.000309255 - 0.526326097
121 C5 Ryd(5p) 0.000121194 - 3.499395913
122 C5 Val(2p) 1.001637231 - -0.107641751
123 C5 Ryd(4p) 0.001090284 - 0.522965679
124 C5 Ryd(3p) 0.000478607 - 0.312463802
125 C5 Ryd(5p) 0.000029345 - 2.806491353
126 C5 Ryd(3d) 0.000792754 - 2.207907929
127 C5 Ryd(4d) 0.000828541 - 3.636883756
128 C5 Ryd(3d) 0.000256783 - 1.428846087
129 C5 Ryd(4d) 0.000117842 - 2.996657185
130 C5 Ryd(3d) 0.000313931 - 1.410142385
131 C5 Ryd(4d) 0.000048906 - 2.983667089
132 C5 Ryd(3d) 0.000750818 - 2.104685121
133 C5 Ryd(4d) 0.000317850 - 3.578551512
134 C5 Ryd(3d) 0.001312680 - 1.864001844
135 C5 Ryd(4d) 0.000080794 - 3.319769347
136 C6 Cor(1S) 1.999145544 - -10.026665966
137 C6 Val(2S) 0.947952276 - -0.162022040
138 C6 Ryd(3S) 0.001180100 - 1.325585032
139 C6 Ryd(4S) 0.000099771 - 1.344806280
140 C6 Ryd(5S) 0.000002945 - 20.733934555
141 C6 Val(2p) 1.080181894 - -0.047867741
142 C6 Ryd(4p) 0.004772468 - 0.859140953
143 C6 Ryd(3p) 0.000368466 - 0.486204364
144 C6 Ryd(5p) 0.000186228 - 3.410498718
145 C6 Val(2p) 1.156013440 - -0.052871840
146 C6 Ryd(4p) 0.006783544 - 1.078404014
147 C6 Ryd(3p) 0.000262513 - 0.358420867
148 C6 Ryd(5p) 0.000082197 - 3.446969874
149 C6 Val(2p) 0.995824811 - -0.106965864
150 C6 Ryd(4p) 0.001084252 - 0.512543411
151 C6 Ryd(3p) 0.000345984 - 0.320477591
152 C6 Ryd(5p) 0.000018614 - 2.755377333
153 C6 Ryd(3d) 0.000713277 - 2.213337022
154 C6 Ryd(4d) 0.000591629 - 3.511868798
155 C6 Ryd(3d) 0.000219786 - 1.509774679
156 C6 Ryd(4d) 0.000129159 - 2.962564342
157 C6 Ryd(3d) 0.000292473 - 1.433961840
158 C6 Ryd(4d) 0.000068608 - 2.882620048
159 C6 Ryd(3d) 0.000765683 - 2.232080509
160 C6 Ryd(4d) 0.000634672 - 3.531748577
161 C6 Ryd(3d) 0.001326808 - 1.900845227
162 C6 Ryd(4d) 0.000100305 - 3.215181831
163 C7 Cor(1S) 1.999144477 - -10.026507908
164 C7 Val(2S) 0.950207256 - -0.163091186
165 C7 Ryd(3S) 0.001191253 - 1.084479112
166 C7 Ryd(4S) 0.000092926 - 1.500320076
167 C7 Ryd(5S) 0.000006092 - 20.974703935
168 C7 Val(2p) 1.169195463 - -0.052485756
169 C7 Ryd(4p) 0.006819507 - 1.093138455
170 C7 Ryd(3p) 0.000272816 - 0.417909218
171 C7 Ryd(5p) 0.000054691 - 3.426749476
172 C7 Val(2p) 1.063916610 - -0.047964137
173 C7 Ryd(4p) 0.004676640 - 0.781427420
174 C7 Ryd(3p) 0.000457692 - 0.528432606
175 C7 Ryd(5p) 0.000203315 - 3.408264860
176 C7 Val(2p) 1.004521243 - -0.107209411
177 C7 Ryd(4p) 0.001523966 - 0.504767958
178 C7 Ryd(3p) 0.000332132 - 0.316578134
179 C7 Ryd(5p) 0.000020063 - 2.761298124
180 C7 Ryd(3d) 0.000776894 - 2.102459399
181 C7 Ryd(4d) 0.000412429 - 3.473953983
182 C7 Ryd(3d) 0.000328276 - 1.410071579
183 C7 Ryd(4d) 0.000051516 - 2.877913511
184 C7 Ryd(3d) 0.000168139 - 1.510346779
185 C7 Ryd(4d) 0.000136209 - 2.977527165
186 C7 Ryd(3d) 0.000741937 - 2.283620990
187 C7 Ryd(4d) 0.000815100 - 3.540218847
188 C7 Ryd(3d) 0.001350829 - 1.875238063
189 C7 Ryd(4d) 0.000095125 - 3.206694345
190 C8 Cor(1S) 1.999153936 - -10.027542824
191 C8 Val(2S) 0.948283428 - -0.162812955
192 C8 Ryd(3S) 0.001187490 - 1.345113380
193 C8 Ryd(4S) 0.000103686 - 1.404912273
194 C8 Ryd(5S) 0.000004211 - 20.641368129
195 C8 Val(2p) 1.101164595 - -0.047850002
196 C8 Ryd(4p) 0.005196504 - 0.938345679
197 C8 Ryd(3p) 0.000345572 - 0.449090781
198 C8 Ryd(5p) 0.000152467 - 3.413340325
199 C8 Val(2p) 1.132663581 - -0.051746249
200 C8 Ryd(4p) 0.006208407 - 1.009061824
201 C8 Ryd(3p) 0.000295518 - 0.403084661
202 C8 Ryd(5p) 0.000106190 - 3.449646734
203 C8 Val(2p) 0.995222562 - -0.107286301
204 C8 Ryd(4p) 0.001055332 - 0.514290019
205 C8 Ryd(3p) 0.000362663 - 0.321604519
206 C8 Ryd(5p) 0.000020389 - 2.755238329
207 C8 Ryd(3d) 0.000704433 - 2.263113693
208 C8 Ryd(4d) 0.000818850 - 3.576060487
209 C8 Ryd(3d) 0.000307152 - 1.447834114
210 C8 Ryd(4d) 0.000106049 - 2.984479593
211 C8 Ryd(3d) 0.000255982 - 1.412998437
212 C8 Ryd(4d) 0.000086643 - 2.946936447
213 C8 Ryd(3d) 0.000786276 - 2.140137670
214 C8 Ryd(4d) 0.000430030 - 3.523842616
215 C8 Ryd(3d) 0.001324125 - 1.877201231
216 C8 Ryd(4d) 0.000087581 - 3.256709340
217 C9 Cor(1S) 1.999057621 - -10.024410593
218 C9 Val(2S) 0.935989587 - -0.152875299
219 C9 Ryd(4S) 0.001180164 - 1.138322803
220 C9 Ryd(3S) 0.000091210 - 1.001834080
221 C9 Ryd(5S) 0.000016119 - 21.394045169
222 C9 Val(2p) 1.083591931 - -0.049116683
223 C9 Ryd(4p) 0.003634341 - 1.064985708
224 C9 Ryd(3p) 0.000421590 - 0.659074524
225 C9 Ryd(5p) 0.000171249 - 3.424332608
226 C9 Val(2p) 1.150146368 - -0.047689714
227 C9 Ryd(4p) 0.005758613 - 1.073660106
228 C9 Ryd(3p) 0.000365824 - 0.477794159
229 C9 Ryd(5p) 0.000093374 - 3.494923541
230 C9 Val(2p) 0.997719564 - -0.106787889
231 C9 Ryd(4p) 0.000866307 - 0.536798704
232 C9 Ryd(3p) 0.000520408 - 0.324406203
233 C9 Ryd(5p) 0.000021979 - 2.802049594
234 C9 Ryd(3d) 0.000873343 - 2.109157265
235 C9 Ryd(4d) 0.000660037 - 3.605046990
236 C9 Ryd(3d) 0.000242052 - 1.443998200
237 C9 Ryd(4d) 0.000136628 - 3.034465614
238 C9 Ryd(3d) 0.000348678 - 1.382213903
239 C9 Ryd(4d) 0.000049125 - 2.971928693
240 C9 Ryd(3d) 0.000661037 - 2.232721535
241 C9 Ryd(4d) 0.000507831 - 3.614971849
242 C9 Ryd(3d) 0.001303731 - 1.872492473
243 C9 Ryd(4d) 0.000082432 - 3.319186506
244 H10 Val(1S) 0.798048932 - 0.046719318
245 H10 Ryd(2S) 0.001030121 - 1.288679459
246 H10 Ryd(3S) 0.000134558 - 1.839285501
247 H10 Ryd(2p) 0.000102126 - 2.653929538
248 H10 Ryd(2p) 0.000391881 - 2.886123005
249 H10 Ryd(2p) 0.000196018 - 1.945107739
250 H11 Val(1S) 0.794872349 - 0.048683582
251 H11 Ryd(2S) 0.000558690 - 1.088398170
252 H11 Ryd(3S) 0.000147770 - 1.999401303
253 H11 Ryd(2p) 0.000173037 - 2.691032394
254 H11 Ryd(2p) 0.000286725 - 2.775516782
255 H11 Ryd(2p) 0.000200356 - 1.919779122
256 H12 Val(1S) 0.794360719 - 0.049567001
257 H12 Ryd(2S) 0.000485665 - 1.038265415
258 H12 Ryd(3S) 0.000147881 - 2.017613074
259 H12 Ryd(2p) 0.000406120 - 2.890982792
260 H12 Ryd(2p) 0.000052754 - 2.556156819
261 H12 Ryd(2p) 0.000208275 - 1.920647810
262 H13 Val(1S) 0.794062795 - 0.048947450
263 H13 Ryd(2S) 0.000572521 - 1.074327109
264 H13 Ryd(3S) 0.000146865 - 1.989360739
265 H13 Ryd(2p) 0.000102674 - 2.613023066
266 H13 Ryd(2p) 0.000354402 - 2.842518513
267 H13 Ryd(2p) 0.000202025 - 1.920013825
268 H14 Val(1S) 0.797404235 - 0.046838857
269 H14 Ryd(2S) 0.000658594 - 1.380818297
270 H14 Ryd(3S) 0.000150005 - 1.695945386
271 H14 Ryd(2p) 0.000168975 - 2.703752879
272 H14 Ryd(2p) 0.000300248 - 2.806428093
273 H14 Ryd(2p) 0.000192978 - 1.939460385
274 H15 Val(1S) 0.808085918 - 0.042603000
275 H15 Ryd(2S) 0.002194787 - 0.487030808
276 H15 Ryd(3S) 0.000112305 - 2.301745634
277 H15 Ryd(2p) 0.000149207 - 2.681276575
278 H15 Ryd(2p) 0.000225738 - 2.886449268
279 H15 Ryd(2p) 0.000181582 - 1.931103373
280 H16 Val(1S) 0.815349542 - 0.036657048
281 H16 Ryd(2S) 0.001131130 - 1.105329694
282 H16 Ryd(3S) 0.000101363 - 1.978151947
283 H16 Ryd(2p) 0.000165030 - 2.569349356
284 H16 Ryd(2p) 0.000349976 - 2.782132802
285 H16 Ryd(2p) 0.000193899 - 1.928355632
286 H17 Val(1S) 0.797411367 - 0.030362017
287 H17 Ryd(2S) 0.000949798 - 0.861853092
288 H17 Ryd(3S) 0.000093108 - 1.900264924
289 H17 Ryd(2p) 0.000157488 - 2.238654000
290 H17 Ryd(2p) 0.000230819 - 2.681738684
291 H17 Ryd(2p) 0.000103104 - 1.923122033
292 H18 Val(1S) 0.790890756 - 0.027336786
293 H18 Ryd(2S) 0.000886231 - 0.583755164
294 H18 Ryd(3S) 0.000091740 - 2.212394893
295 H18 Ryd(2p) 0.000139000 - 2.134553678
296 H18 Ryd(2p) 0.000132655 - 2.151945774
297 H18 Ryd(2p) 0.000186534 - 2.483448415
298 H19 Val(1S) 0.790890756 - 0.027336786
299 H19 Ryd(2S) 0.000886231 - 0.583755164
300 H19 Ryd(3S) 0.000091740 - 2.212394893
301 H19 Ryd(2p) 0.000139000 - 2.134553678
302 H19 Ryd(2p) 0.000132655 - 2.151945774
303 H19 Ryd(2p) 0.000186534 - 2.483448415

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.59%)p2.27(69.32%)d0.00(0.10%) 1.001064720 - -0.105836081
2 BD(1)C2(C1) 2s(33.32%)p2.00(66.61%)d0.00(0.08%) 0.993650993 - -0.101662388
3 BD(1)C1(H17) 1s(23.79%)p3.20(76.13%)d0.00(0.08%) 1.198569929 - -0.139627992
4 BD(1)H17(C1) 17s(99.97%)p0.00(0.03%) 0.797619514 - 0.032268449
5 BD(1)C1(H18) 1s(22.85%)p3.37(77.06%)d0.00(0.09%) 1.197189525 - -0.140067755
6 BD(1)H18(C1) 18s(99.98%)p0.00(0.02%) 0.791089143 - 0.029127793
7 BD(1)C1(H19) 1s(22.85%)p3.37(77.06%)d0.00(0.09%) 1.197189525 - -0.140067755
8 BD(1)H19(C1) 19s(99.98%)p0.00(0.02%) 0.791089143 - 0.029127793
9 BD(1)C2(C3) 2s(39.50%)p1.53(60.38%)d0.00(0.12%) 0.987443940 - -0.029818493
10 BD(1)C3(C2) 3s(39.39%)p1.54(60.54%)d0.00(0.08%) 1.008674365 - -0.046291897
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.980400005 - -0.107764019
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.026794973 - -0.107216918
13 BD(1)C2(H16) 2s(27.18%)p2.68(72.75%)d0.00(0.07%) 1.177614292 - -0.121359066
14 BD(1)H16(C2) 16s(99.96%)p0.00(0.04%) 0.815717162 - 0.039911556
15 BD(1)C3(C4) 3s(34.17%)p1.92(65.75%)d0.00(0.08%) 0.977205568 - -0.070782201
16 BD(1)C4(C3) 4s(32.45%)p2.08(67.50%)d0.00(0.05%) 1.022190109 - -0.091317050
17 BD(1)C3(H15) 3s(26.45%)p2.78(73.47%)d0.00(0.07%) 1.184848155 - -0.118801931
18 BD(1)H15(C3) 15s(99.97%)p0.00(0.03%) 0.808311682 - 0.045755232
19 BD(1)C4(C5) 4s(33.53%)p1.98(66.40%)d0.00(0.07%) 1.018305942 - -0.068495134
20 BD(1)C5(C4) 5s(35.78%)p1.79(64.11%)d0.00(0.11%) 0.976317364 - -0.049503227
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.997556722 - -0.099333866
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.002507620 - -0.108160372
23 BD(1)C4(C9) 4s(33.93%)p1.95(66.01%)d0.00(0.06%) 1.018295891 - -0.070621379
24 BD(1)C9(C4) 9s(35.55%)p1.81(64.35%)d0.00(0.11%) 0.979330544 - -0.048697600
25 BD(1)C5(C6) 5s(36.06%)p1.77(63.83%)d0.00(0.11%) 0.999946892 - -0.061310366
26 BD(1)C6(C5) 6s(35.80%)p1.79(64.08%)d0.00(0.11%) 0.993392591 - -0.056452338
27 BD(1)C5(H14) 5s(28.02%)p2.57(71.93%)d0.00(0.04%) 1.195709940 - -0.126174323
28 BD(1)H14(C5) 14s(99.96%)p0.00(0.04%) 0.797761429 - 0.049314969
29 BD(1)C6(C7) 6s(35.82%)p1.79(64.07%)d0.00(0.11%) 0.999243486 - -0.060254933
30 BD(1)C7(C6) 7s(35.74%)p1.79(64.15%)d0.00(0.11%) 0.995781940 - -0.057765351
31 BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.996687086 - -0.107707385
32 BD(2)C7(C6) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.005510405 - -0.108251968
33 BD(1)C6(H13) 6s(28.25%)p2.54(71.70%)d0.00(0.04%) 1.198883590 - -0.127667870
34 BD(1)H13(C6) 13s(99.96%)p0.00(0.04%) 0.794417219 - 0.051034513
35 BD(1)C7(C8) 7s(35.57%)p1.81(64.32%)d0.00(0.11%) 0.995973913 - -0.059267514
36 BD(1)C8(C7) 8s(35.73%)p1.80(64.16%)d0.00(0.11%) 0.999242431 - -0.062073796
37 BD(1)C7(H12) 7s(28.57%)p2.50(71.39%)d0.00(0.04%) 1.199057909 - -0.127668507
38 BD(1)H12(C7) 12s(99.96%)p0.00(0.04%) 0.794722733 - 0.051594360
39 BD(1)C8(C9) 8s(35.97%)p1.78(63.91%)d0.00(0.11%) 0.991944897 - -0.054624101
40 BD(1)C9(C8) 9s(36.18%)p1.76(63.71%)d0.00(0.11%) 1.001338264 - -0.058530512
41 BD(2)C8(C9) 8s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.996102307 - -0.108177570
42 BD(2)C9(C8) 9s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.998511759 - -0.107051648
43 BD(1)C8(H11) 8s(28.17%)p2.55(71.79%)d0.00(0.04%) 1.198192920 - -0.127360969
44 BD(1)H11(C8) 11s(99.96%)p0.00(0.04%) 0.795229905 - 0.050769964
45 BD(1)C9(H10) 9s(28.14%)p2.55(71.82%)d0.00(0.04%) 1.194814530 - -0.125490096
46 BD(1)H10(C9) 10s(99.96%)p0.00(0.04%) 0.798418615 - 0.049322684
47 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999342068 - -10.027664014
48 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999098551 - -10.032622724
49 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998996092 - -10.023279777
50 CR(1)C4 s(100.00%) 1.999001908 - -10.035648345
51 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999075414 - -10.024826548
52 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999148355 - -10.026919918
53 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999147293 - -10.026767954
54 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999156572 - -10.027796475
55 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999060186 - -10.024674022
56 RY*(1)C1 s(4.59%)p19.74(90.62%)d1.04(4.79%) 0.003080985 - 0.740755494
57 RY*(2)C1 s(0.00%)p1.00(52.17%)d0.92(47.83%) 0.000819232 - 1.181954065
58 RY*(3)C1 s(35.31%)p1.43(50.61%)d0.40(14.08%) 0.000690747 - 1.875359485
59 RY*(4)C1 s(18.31%)p1.86(33.99%)d2.60(47.70%) 0.000264147 - 1.003100185
60 RY*(5)C1 s(1.01%)p29.10(29.42%)d68.79(69.56%) 0.000161521 - 0.909948655
61 RY*(6)C1 s(0.00%)p1.00(25.27%)d2.96(74.73%) 0.000039224 - 0.967561133
62 RY*(7)C1 s(81.70%)p0.21(16.85%)d0.02(1.45%) 0.000004090 - 0.963587669
63 RY*(8)C1 s(0.05%)p99.99(70.84%)d99.99(29.11%) 0.000004078 - 1.050351563
64 RY*(9)C1 s(2.16%)p44.48(96.27%)d0.72(1.56%) 0.000004125 - 3.035189276
65 RY*(10)C1 s(99.96%)p0.00(0.04%)d0.00(0.01%) 0.000000303 - 22.768060801
66 RY*(11)C1 s(0.00%)p1.00(98.22%)d0.02(1.78%) 0.000001842 - 0.399796428
67 RY*(12)C1 s(0.97%)p99.99(98.00%)d1.05(1.02%) 0.000010287 - 0.335367085
68 RY*(13)C1 s(2.64%)p5.18(13.67%)d31.71(83.69%) 0.000002800 - 2.862878634
69 RY*(14)C1 s(30.42%)p0.25(7.64%)d2.04(61.93%) 0.000007462 - 1.407877703
70 RY*(15)C1 s(0.00%)p1.00(98.10%)d0.02(1.90%) 0.000000114 - 2.793928018
71 RY*(16)C1 s(0.00%)p1.00(4.98%)d19.09(95.02%) 0.000000094 - 2.981187580
72 RY*(17)C1 s(0.00%)p1.00(16.67%)d5.00(83.33%) 0.000000599 - 1.688672161
73 RY*(18)C1 s(0.00%)p1.00(4.73%)d20.12(95.27%) 0.000000239 - 2.816369343
74 RY*(19)C1 s(14.90%)p5.42(80.74%)d0.29(4.37%) 0.000004451 - 2.188803721
75 RY*(20)C1 s(3.21%)p0.47(1.50%)d29.72(95.29%) 0.000005105 - 3.286179029
76 RY*(21)C1 s(4.13%)p1.67(6.89%)d21.54(88.98%) 0.000004534 - 1.698383019
77 RY*(22)C1 s(0.57%)p5.60(3.20%)d99.99(96.23%) 0.000003763 - 3.182118915
78 RY*(1)C2 s(3.52%)p24.82(87.33%)d2.60(9.15%) 0.004097166 - 1.140842436
79 RY*(2)C2 s(9.02%)p9.46(85.30%)d0.63(5.68%) 0.001787142 - 1.229913318
80 RY*(3)C2 s(0.00%)p1.00(85.95%)d0.16(14.05%) 0.001403003 - 0.792058597
81 RY*(4)C2 s(34.84%)p1.42(49.46%)d0.45(15.70%) 0.000581654 - 1.503984313
82 RY*(5)C2 s(31.24%)p1.14(35.50%)d1.06(33.26%) 0.000467103 - 2.706217963
83 RY*(6)C2 s(5.52%)p11.87(65.52%)d5.24(28.96%) 0.000183049 - 1.033731316
84 RY*(7)C2 s(46.49%)p0.59(27.29%)d0.56(26.22%) 0.000116557 - 2.035576684
85 RY*(8)C2 s(0.00%)p1.00(11.75%)d7.51(88.25%) 0.000100524 - 2.878484148
86 RY*(9)C2 s(7.94%)p1.68(13.35%)d9.91(78.71%) 0.000078687 - 2.282547857
87 RY*(10)C2 s(0.00%)p1.00(61.40%)d0.63(38.60%) 0.000055208 - 0.567602138
88 RY*(11)C2 s(5.36%)p5.16(27.66%)d12.50(66.98%) 0.000047016 - 2.976811821
89 RY*(12)C2 s(20.49%)p2.39(49.04%)d1.49(30.47%) 0.000025827 - 2.491575324
90 RY*(13)C2 s(10.21%)p6.20(63.30%)d2.59(26.49%) 0.000020880 - 2.787995909
91 RY*(14)C2 s(3.05%)p10.15(30.92%)d21.67(66.03%) 0.000003278 - 2.426007649
92 RY*(15)C2 s(16.46%)p3.05(50.25%)d2.02(33.29%) 0.000003885 - 1.694134692
93 RY*(16)C2 s(0.00%)p1.00(32.33%)d2.09(67.67%) 0.000000031 - 1.174613752
94 RY*(17)C2 s(0.00%)p1.00(5.64%)d16.72(94.36%) 0.000000000 - 1.701655405
95 RY*(18)C2 s(0.00%)p1.00(3.91%)d24.59(96.09%) 0.000000006 - 2.470678989
96 RY*(19)C2 s(92.40%)p0.03(2.63%)d0.05(4.97%) 0.000001888 - 19.606240780
97 RY*(20)C2 s(0.00%)p1.00(99.07%)d0.01(0.93%) 0.000000029 - 2.832548710
98 RY*(21)C2 s(6.84%)p1.67(11.41%)d11.96(81.75%) 0.000003757 - 2.291193377
99 RY*(22)C2 s(6.63%)p0.20(1.30%)d13.89(92.07%) 0.000001159 - 3.367246719
100 RY*(1)C3 s(5.64%)p15.48(87.29%)d1.25(7.07%) 0.006966927 - 1.083107547
101 RY*(2)C3 s(3.72%)p25.06(93.10%)d0.86(3.18%) 0.003554646 - 1.272389321
102 RY*(3)C3 s(0.00%)p1.00(66.59%)d0.50(33.41%) 0.000961534 - 1.020363082
103 RY*(4)C3 s(63.65%)p0.33(20.86%)d0.24(15.49%) 0.000713124 - 1.486071493
104 RY*(5)C3 s(0.96%)p8.10(7.77%)d95.12(91.27%) 0.000448849 - 2.346163182
105 RY*(6)C3 s(8.09%)p3.02(24.47%)d8.33(67.44%) 0.000306579 - 2.104270174
106 RY*(7)C3 s(0.00%)p1.00(39.22%)d1.55(60.78%) 0.000188601 - 1.297081094
107 RY*(8)C3 s(1.13%)p66.41(75.19%)d20.92(23.68%) 0.000182334 - 1.002278174
108 RY*(9)C3 s(13.65%)p4.03(55.00%)d2.30(31.35%) 0.000130049 - 2.021260784
109 RY*(10)C3 s(0.00%)p1.00(2.85%)d34.10(97.15%) 0.000089321 - 0.970555974
110 RY*(11)C3 s(30.31%)p0.62(18.91%)d1.68(50.77%) 0.000077484 - 2.745669404
111 RY*(12)C3 s(1.67%)p33.51(55.93%)d25.40(42.40%) 0.000054644 - 2.623812317
112 RY*(13)C3 s(56.38%)p0.13(7.60%)d0.64(36.02%) 0.000019115 - 1.958327941
113 RY*(14)C3 s(7.09%)p6.70(47.49%)d6.40(45.42%) 0.000022545 - 1.593303513
114 RY*(15)C3 s(1.86%)p46.55(86.73%)d6.12(11.41%) 0.000004109 - 2.069666709
115 RY*(16)C3 s(0.00%)p1.00(0.46%)d99.99(99.54%) 0.000000967 - 2.712621722
116 RY*(17)C3 s(0.00%)p1.00(90.71%)d0.10(9.29%) 0.000002464 - 0.484324217
117 RY*(18)C3 s(0.00%)p1.00(0.48%)d99.99(99.52%) 0.000000276 - 3.155208676
118 RY*(19)C3 s(0.00%)p1.00(99.72%)d0.00(0.28%) 0.000000003 - 2.846357961
119 RY*(20)C3 s(98.18%)p0.00(0.36%)d0.01(1.45%) 0.000002651 - 21.221862726
120 RY*(21)C3 s(5.08%)p3.33(16.93%)d15.35(77.99%) 0.000003827 - 3.456687295
121 RY*(22)C3 s(2.57%)p1.02(2.62%)d36.90(94.81%) 0.000001175 - 3.562169749
122 RY*(1)C4 s(1.59%)p58.75(93.38%)d3.17(5.03%) 0.007739533 - 1.325148003
123 RY*(2)C4 s(0.31%)p99.99(92.36%)d23.28(7.32%) 0.005382644 - 1.306407676
124 RY*(3)C4 s(20.48%)p0.32(6.48%)d3.57(73.04%) 0.001019329 - 2.211780260
125 RY*(4)C4 s(0.17%)p91.39(15.99%)d99.99(83.83%) 0.000910236 - 2.603600020
126 RY*(5)C4 s(0.00%)p1.00(69.99%)d0.43(30.01%) 0.000779071 - 1.220132958
127 RY*(6)C4 s(0.00%)p1.00(22.03%)d3.54(77.97%) 0.000511046 - 1.652528795
128 RY*(7)C4 s(56.34%)p0.30(17.09%)d0.47(26.57%) 0.000408130 - 1.944179889
129 RY*(8)C4 s(0.00%)p1.00(9.91%)d9.09(90.09%) 0.000377145 - 2.692297633
130 RY*(9)C4 s(9.28%)p4.19(38.89%)d5.59(51.84%) 0.000233342 - 1.399669232
131 RY*(10)C4 s(15.08%)p2.24(33.79%)d3.39(51.13%) 0.000116826 - 4.047467759
132 RY*(11)C4 s(22.16%)p0.78(17.21%)d2.74(60.62%) 0.000086725 - 2.983416915
133 RY*(12)C4 s(7.69%)p5.85(45.03%)d6.15(47.28%) 0.000067906 - 2.112157254
134 RY*(13)C4 s(5.32%)p14.63(77.83%)d3.17(16.85%) 0.000046900 - 3.730411354
135 RY*(14)C4 s(49.45%)p0.50(24.66%)d0.52(25.89%) 0.000038820 - 3.154656444
136 RY*(15)C4 s(7.68%)p9.17(70.42%)d2.85(21.90%) 0.000039160 - 2.397146086
137 RY*(16)C4 s(6.68%)p9.24(61.76%)d4.72(31.56%) 0.000020546 - 1.865569369
138 RY*(17)C4 s(0.00%)p1.00(0.92%)d99.99(99.08%) 0.000002530 - 1.479563679
139 RY*(18)C4 s(92.34%)p0.04(3.61%)d0.04(4.05%) 0.000001740 - 17.018041555
140 RY*(19)C4 s(0.00%)p1.00(87.57%)d0.14(12.43%) 0.000001669 - 0.512495286
141 RY*(20)C4 s(0.00%)p1.00(99.58%)d0.00(0.42%) 0.000000110 - 2.840488032
142 RY*(21)C4 s(0.00%)p1.00(10.01%)d8.99(89.99%) 0.000000063 - 2.556059188
143 RY*(22)C4 s(5.50%)p0.29(1.60%)d16.88(92.90%) 0.000001170 - 3.478948775
144 RY*(1)C5 s(0.06%)p99.99(92.49%)d99.99(7.45%) 0.006202343 - 1.302473148
145 RY*(2)C5 s(0.17%)p99.99(95.39%)d26.63(4.44%) 0.002117347 - 1.154669855
146 RY*(3)C5 s(0.00%)p1.00(86.57%)d0.16(13.43%) 0.000904057 - 0.446617844
147 RY*(4)C5 s(52.49%)p0.11(5.75%)d0.80(41.76%) 0.000893188 - 1.711462304
148 RY*(5)C5 s(7.22%)p5.45(39.37%)d7.39(53.41%) 0.000581541 - 1.985208524
149 RY*(6)C5 s(0.00%)p1.00(2.16%)d45.37(97.84%) 0.000400914 - 2.738192175
150 RY*(7)C5 s(17.19%)p0.71(12.17%)d4.11(70.64%) 0.000251505 - 1.828131859
151 RY*(8)C5 s(0.00%)p1.00(36.85%)d1.71(63.15%) 0.000160333 - 0.910326675
152 RY*(9)C5 s(31.00%)p1.22(37.93%)d1.00(31.06%) 0.000153315 - 2.716960450
153 RY*(10)C5 s(18.31%)p2.37(43.35%)d2.09(38.34%) 0.000055880 - 2.462305670
154 RY*(11)C5 s(29.70%)p0.72(21.31%)d1.65(49.00%) 0.000033975 - 2.965176050
155 RY*(12)C5 s(3.19%)p14.23(45.33%)d16.16(51.48%) 0.000040329 - 2.927474960
156 RY*(13)C5 s(6.62%)p10.15(67.16%)d3.96(26.22%) 0.000013701 - 2.140416690
157 RY*(14)C5 s(11.55%)p5.43(62.73%)d2.23(25.72%) 0.000013482 - 2.845356221
158 RY*(15)C5 s(0.00%)p1.00(95.97%)d0.04(4.03%) 0.000000005 - 2.858832988
159 RY*(16)C5 s(0.00%)p1.00(4.12%)d23.25(95.88%) 0.000000000 - 2.483500086
160 RY*(17)C5 s(37.51%)p0.65(24.26%)d1.02(38.23%) 0.000005827 - 2.116749985
161 RY*(18)C5 s(0.00%)p1.00(0.65%)d99.99(99.35%) 0.000000000 - 2.506508926
162 RY*(19)C5 s(1.29%)p31.59(40.80%)d44.83(57.90%) 0.000008712 - 2.685406187
163 RY*(20)C5 s(82.51%)p0.08(6.52%)d0.13(10.96%) 0.000002437 - 18.135456968
164 RY*(21)C5 s(0.00%)p1.00(73.70%)d0.36(26.30%) 0.000000000 - 0.517773506
165 RY*(22)C5 s(1.33%)p4.17(5.55%)d69.95(93.12%) 0.000002013 - 3.386957618
166 RY*(1)C6 s(0.25%)p99.99(89.92%)d39.24(9.83%) 0.006563777 - 1.252047771
167 RY*(2)C6 s(0.21%)p99.99(99.50%)d1.45(0.30%) 0.002216764 - 1.326025925
168 RY*(3)C6 s(0.00%)p1.00(78.13%)d0.28(21.87%) 0.000882415 - 0.464042722
169 RY*(4)C6 s(55.20%)p0.14(7.62%)d0.67(37.18%) 0.000692246 - 1.781015987
170 RY*(5)C6 s(2.68%)p15.40(41.29%)d20.90(56.03%) 0.000564858 - 1.758171581
171 RY*(6)C6 s(0.00%)p1.00(1.41%)d69.70(98.59%) 0.000395567 - 2.995874047
172 RY*(7)C6 s(49.45%)p0.28(13.90%)d0.74(36.65%) 0.000172998 - 2.323570132
173 RY*(8)C6 s(19.97%)p0.22(4.49%)d3.78(75.54%) 0.000111574 - 1.930326525
174 RY*(9)C6 s(31.12%)p0.88(27.27%)d1.34(41.61%) 0.000064836 - 1.661752083
175 RY*(10)C6 s(2.45%)p29.63(72.61%)d10.17(24.93%) 0.000040083 - 2.912368104
176 RY*(11)C6 s(14.65%)p0.53(7.69%)d5.30(77.66%) 0.000014583 - 2.891559478
177 RY*(12)C6 s(2.94%)p12.76(37.48%)d20.28(59.58%) 0.000022608 - 1.923962557
178 RY*(13)C6 s(3.92%)p14.22(55.78%)d10.27(40.30%) 0.000013794 - 2.367852161
179 RY*(14)C6 s(11.55%)p5.55(64.11%)d2.11(24.34%) 0.000016743 - 2.501033222
180 RY*(15)C6 s(0.00%)p1.00(98.85%)d0.01(1.15%) 0.000002504 - 0.447269589
181 RY*(16)C6 s(0.00%)p1.00(1.88%)d52.06(98.12%) 0.000007379 - 1.470502307
182 RY*(17)C6 s(0.00%)p1.00(17.54%)d4.70(82.46%) 0.000005461 - 1.365429512
183 RY*(18)C6 s(0.00%)p1.00(2.47%)d39.57(97.53%) 0.000001690 - 2.839512494
184 RY*(19)C6 s(0.00%)p1.00(99.75%)d0.00(0.25%) 0.000001586 - 2.795430097
185 RY*(20)C6 s(94.06%)p0.04(3.36%)d0.03(2.58%) 0.000000383 - 20.126551930
186 RY*(21)C6 s(8.48%)p7.92(67.12%)d2.88(24.40%) 0.000000269 - 1.517580165
187 RY*(22)C6 s(3.20%)p2.50(8.00%)d27.75(88.80%) 0.000000225 - 3.357076471
188 RY*(1)C7 s(1.08%)p83.29(89.97%)d8.28(8.95%) 0.006450856 - 1.284542045
189 RY*(2)C7 s(0.00%)p1.00(99.49%)d0.01(0.51%) 0.002172033 - 1.336376063
190 RY*(3)C7 s(0.00%)p1.00(82.57%)d0.21(17.43%) 0.001212039 - 0.434610512
191 RY*(4)C7 s(46.17%)p0.06(2.58%)d1.11(51.25%) 0.000708712 - 1.830131244
192 RY*(5)C7 s(0.02%)p99.99(51.39%)d99.99(48.59%) 0.000677848 - 1.389352370
193 RY*(6)C7 s(0.00%)p1.00(0.13%)d99.99(99.87%) 0.000356574 - 3.077160949
194 RY*(7)C7 s(57.89%)p0.20(11.81%)d0.52(30.30%) 0.000183408 - 2.012791852
195 RY*(8)C7 s(36.15%)p0.06(2.13%)d1.71(61.71%) 0.000115938 - 1.616342572
196 RY*(9)C7 s(0.21%)p99.99(78.14%)d99.99(21.65%) 0.000059643 - 2.591620858
197 RY*(10)C7 s(14.13%)p4.85(68.49%)d1.23(17.38%) 0.000051836 - 2.071518588
198 RY*(11)C7 s(0.09%)p99.99(14.31%)d99.99(85.60%) 0.000025677 - 2.802892954
199 RY*(12)C7 s(0.00%)p1.00(99.78%)d0.00(0.22%) 0.000000230 - 2.793647079
200 RY*(13)C7 s(1.91%)p28.29(54.02%)d23.08(44.07%) 0.000002233 - 2.209944223
201 RY*(14)C7 s(94.40%)p0.04(3.89%)d0.02(1.71%) 0.000000807 - 20.286738839
202 RY*(15)C7 s(0.00%)p1.00(15.53%)d5.44(84.47%) 0.000001652 - 1.308854933
203 RY*(16)C7 s(0.00%)p1.00(1.94%)d50.65(98.06%) 0.000000527 - 2.934335337
204 RY*(17)C7 s(13.88%)p5.21(72.24%)d1.00(13.88%) 0.000006712 - 2.934499065
205 RY*(18)C7 s(0.00%)p1.00(0.11%)d99.99(99.89%) 0.000000055 - 1.407555572
206 RY*(19)C7 s(20.25%)p1.14(23.06%)d2.80(56.69%) 0.000004866 - 2.788909659
207 RY*(20)C7 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000062 - 0.403381425
208 RY*(21)C7 s(12.95%)p2.10(27.21%)d4.62(59.84%) 0.000006377 - 1.161169344
209 RY*(22)C7 s(1.00%)p1.39(1.40%)d97.51(97.60%) 0.000003048 - 3.362201446
210 RY*(1)C8 s(0.18%)p99.99(89.46%)d58.32(10.36%) 0.006502616 - 1.249460883
211 RY*(2)C8 s(0.30%)p99.99(99.40%)d1.00(0.30%) 0.002212550 - 1.338433979
212 RY*(3)C8 s(0.00%)p1.00(76.95%)d0.30(23.05%) 0.000846437 - 0.454807259
213 RY*(4)C8 s(53.57%)p0.15(8.11%)d0.72(38.32%) 0.000747287 - 1.815801340
214 RY*(5)C8 s(2.71%)p15.41(41.81%)d20.45(55.48%) 0.000564819 - 1.747295625
215 RY*(6)C8 s(0.00%)p1.00(0.37%)d99.99(99.63%) 0.000418850 - 2.780357806
216 RY*(7)C8 s(55.74%)p0.22(12.49%)d0.57(31.77%) 0.000175396 - 2.314714906
217 RY*(8)C8 s(20.83%)p0.22(4.58%)d3.58(74.59%) 0.000111375 - 1.798470563
218 RY*(9)C8 s(25.30%)p1.45(36.81%)d1.50(37.89%) 0.000059716 - 1.256750354
219 RY*(10)C8 s(0.35%)p99.99(53.02%)d99.99(46.63%) 0.000042285 - 3.181292430
220 RY*(11)C8 s(0.00%)p1.00(35.42%)d1.82(64.58%) 0.000048844 - 1.334402971
221 RY*(12)C8 s(16.91%)p3.23(54.64%)d1.68(28.45%) 0.000012423 - 4.929271261
222 RY*(13)C8 s(13.67%)p2.31(31.55%)d4.01(54.78%) 0.000015047 - 2.492639876
223 RY*(14)C8 s(6.43%)p6.39(41.09%)d8.17(52.49%) 0.000015331 - 2.569141371
224 RY*(15)C8 s(12.95%)p3.28(42.52%)d3.44(44.53%) 0.000019043 - 2.867394867
225 RY*(16)C8 s(80.45%)p0.17(13.63%)d0.07(5.92%) 0.000000475 - 16.944898712
226 RY*(17)C8 s(0.00%)p1.00(13.29%)d6.52(86.71%) 0.000000007 - 1.735395620
227 RY*(18)C8 s(0.00%)p1.00(1.12%)d88.56(98.88%) 0.000000034 - 2.670368606
228 RY*(19)C8 s(7.09%)p9.17(64.95%)d3.95(27.97%) 0.000000789 - 1.783552472
229 RY*(20)C8 s(0.00%)p1.00(78.33%)d0.28(21.67%) 0.000000278 - 0.663274807
230 RY*(21)C8 s(0.00%)p1.00(94.56%)d0.06(5.44%) 0.000000014 - 2.745665658
231 RY*(22)C8 s(3.65%)p1.66(6.08%)d24.72(90.27%) 0.000000909 - 3.383813498
232 RY*(1)C9 s(0.11%)p99.99(91.53%)d74.58(8.35%) 0.005707123 - 1.342534530
233 RY*(2)C9 s(0.35%)p99.99(94.91%)d13.73(4.74%) 0.002144282 - 1.372854074
234 RY*(3)C9 s(0.00%)p1.00(76.11%)d0.31(23.89%) 0.000869930 - 0.496088322
235 RY*(4)C9 s(50.74%)p0.11(5.57%)d0.86(43.68%) 0.000854305 - 1.671731245
236 RY*(5)C9 s(8.62%)p4.88(42.06%)d5.72(49.32%) 0.000559449 - 1.901666450
237 RY*(6)C9 s(0.00%)p1.00(5.27%)d17.98(94.73%) 0.000367887 - 2.778615510
238 RY*(7)C9 s(3.15%)p22.43(70.58%)d8.35(26.27%) 0.000242495 - 0.947998359
239 RY*(8)C9 s(33.25%)p0.56(18.63%)d1.45(48.12%) 0.000215659 - 1.348934148
240 RY*(9)C9 s(0.00%)p1.00(54.31%)d0.84(45.69%) 0.000154680 - 0.875131387
241 RY*(10)C9 s(20.02%)p1.96(39.24%)d2.04(40.74%) 0.000152817 - 2.597968948
242 RY*(11)C9 s(19.45%)p1.32(25.59%)d2.83(54.96%) 0.000062403 - 2.468432344
243 RY*(12)C9 s(20.23%)p1.03(20.83%)d2.91(58.94%) 0.000031606 - 2.898417183
244 RY*(13)C9 s(21.06%)p1.08(22.66%)d2.67(56.28%) 0.000031406 - 3.001524467
245 RY*(14)C9 s(15.94%)p3.73(59.55%)d1.54(24.51%) 0.000031738 - 3.103689301
246 RY*(15)C9 s(0.34%)p99.99(63.18%)d99.99(36.48%) 0.000008820 - 2.379810693
247 RY*(16)C9 s(14.99%)p2.35(35.25%)d3.32(49.75%) 0.000016313 - 2.302341586
248 RY*(17)C9 s(0.00%)p1.00(24.33%)d3.11(75.67%) 0.000000295 - 1.258442774
249 RY*(18)C9 s(0.00%)p1.00(3.16%)d30.69(96.84%) 0.000000138 - 2.936636883
250 RY*(19)C9 s(91.29%)p0.05(4.34%)d0.05(4.37%) 0.000001650 - 19.667638123
251 RY*(20)C9 s(0.00%)p1.00(97.91%)d0.02(2.09%) 0.000000006 - 2.859633473
252 RY*(21)C9 s(0.00%)p1.00(38.93%)d1.57(61.07%) 0.000000045 - 1.291576321
253 RY*(22)C9 s(0.59%)p10.43(6.19%)d99.99(93.22%) 0.000002813 - 3.460307804
254 RY*(1)H10 s(98.54%)p0.01(1.46%) 0.001046872 - 1.322146869
255 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000196018 - 1.945107739
256 RY*(3)H10 s(87.92%)p0.14(12.08%) 0.000146771 - 2.083868866
257 RY*(4)H10 s(7.87%)p11.71(92.13%) 0.000059533 - 2.634910243
258 RY*(5)H10 s(5.72%)p16.48(94.28%) 0.000035827 - 2.624488160
259 RY*(1)H11 s(98.85%)p0.01(1.15%) 0.000564987 - 1.162580114
260 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000200356 - 1.919779122
261 RY*(3)H11 s(93.40%)p0.07(6.60%) 0.000156471 - 2.147066854
262 RY*(4)H11 s(5.10%)p18.61(94.90%) 0.000040967 - 2.634352064
263 RY*(5)H11 s(2.69%)p36.11(97.31%) 0.000046240 - 2.608263236
264 RY*(1)H12 s(97.94%)p0.02(2.06%) 0.000495136 - 1.156434932
265 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000208275 - 1.920647810
266 RY*(3)H12 s(95.07%)p0.05(4.93%) 0.000154784 - 2.133480207
267 RY*(4)H12 s(0.01%)p1.00(99.99%) 0.000047594 - 2.551822029
268 RY*(5)H12 s(7.03%)p13.23(92.97%) 0.000032893 - 2.659253572
269 RY*(1)H13 s(98.96%)p0.01(1.04%) 0.000578341 - 1.144295544
270 RY*(2)H13 s(0.00%)p1.00(100.00%) 0.000202025 - 1.920013825
271 RY*(3)H13 s(93.38%)p0.07(6.62%) 0.000155484 - 2.133089559
272 RY*(4)H13 s(0.11%)p99.99(99.89%) 0.000050915 - 2.558073309
273 RY*(5)H13 s(7.59%)p12.18(92.41%) 0.000037297 - 2.681683954
274 RY*(1)H14 s(99.96%)p0.00(0.04%) 0.000660742 - 1.387905867
275 RY*(2)H14 s(0.00%)p1.00(100.00%) 0.000192978 - 1.939460385
276 RY*(3)H14 s(88.81%)p0.13(11.19%) 0.000163664 - 1.987822034
277 RY*(4)H14 s(4.72%)p20.17(95.28%) 0.000062486 - 2.622323494
278 RY*(5)H14 s(6.55%)p14.27(93.45%) 0.000033736 - 2.586417149
279 RY*(1)H15 s(99.97%)p0.00(0.03%) 0.002208181 - 0.485627830
280 RY*(2)H15 s(0.00%)p1.00(100.00%) 0.000181582 - 1.931103373
281 RY*(3)H15 s(89.64%)p0.12(10.36%) 0.000118038 - 2.355502260
282 RY*(4)H15 s(1.07%)p92.56(98.93%) 0.000060914 - 2.873310155
283 RY*(5)H15 s(9.35%)p9.70(90.65%) 0.000069141 - 2.638909808
284 RY*(1)H16 s(99.03%)p0.01(0.97%) 0.001148833 - 1.156020020
285 RY*(2)H16 s(0.00%)p1.00(100.00%) 0.000193899 - 1.928355632
286 RY*(3)H16 s(65.39%)p0.53(34.61%) 0.000117438 - 2.260738967
287 RY*(4)H16 s(29.94%)p2.34(70.06%) 0.000078153 - 2.368819760
288 RY*(5)H16 s(5.68%)p16.60(94.32%) 0.000035454 - 2.646130544
289 RY*(1)H17 s(95.74%)p0.04(4.26%) 0.000990662 - 0.937456166
290 RY*(2)H17 s(47.90%)p1.09(52.10%) 0.000116702 - 2.022534514
291 RY*(3)H17 s(0.00%)p1.00(100.00%) 0.000103104 - 1.923122033
292 RY*(4)H17 s(43.28%)p1.31(56.72%) 0.000083805 - 2.258203539
293 RY*(5)H17 s(13.10%)p6.63(86.90%) 0.000031896 - 2.462410049
294 RY*(1)H18 s(96.85%)p0.03(3.15%) 0.000915096 - 0.672457924
295 RY*(2)H18 s(46.95%)p1.13(53.05%) 0.000132136 - 2.023913837
296 RY*(3)H18 s(0.19%)p99.99(99.81%) 0.000094916 - 1.942430987
297 RY*(4)H18 s(47.33%)p1.11(52.67%) 0.000060145 - 2.153691631
298 RY*(5)H18 s(8.71%)p10.48(91.29%) 0.000035481 - 2.771812538
299 RY*(1)H19 s(96.85%)p0.03(3.15%) 0.000915096 - 0.672457924
300 RY*(2)H19 s(46.95%)p1.13(53.05%) 0.000132136 - 2.023913837
301 RY*(3)H19 s(0.19%)p99.99(99.81%) 0.000094916 - 1.942430987
302 RY*(4)H19 s(47.33%)p1.11(52.67%) 0.000060145 - 2.153691631
303 RY*(5)H19 s(8.71%)p10.48(91.29%) 0.000035481 - 2.771812538

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 265, 266 1.986087102 - -0.635313637
2 BD(1)C1-H17 267, 268 1.988811413 - -0.502870586
3 BD(1)C1-H18 269, 270 1.976946959 - -0.499097805
4 BD(1)C1-H19 271, 272 1.976946959 - -0.499097805
5 BD(1)C2-C3 273, 274 1.982811868 - -0.741019755
6 BD(2)C2-C3 275, 276 1.913896759 - -0.267151408
7 BD(1)C2-H16 277, 278 1.972449431 - -0.509612500
8 BD(1)C3-C4 279, 280 1.974201394 - -0.648280420
9 BD(1)C3-H15 281, 282 1.974358040 - -0.502250366
10 BD(1)C4-C5 283, 284 1.973023979 - -0.684282903
11 BD(2)C4-C5 285, 286 1.631372751 - -0.243763427
12 BD(1)C4-C9 287, 288 1.971686428 - -0.684428432
13 BD(1)C5-C6 289, 290 1.978488374 - -0.695945779
14 BD(1)C5-H14 291, 292 1.978836542 - -0.511328560
15 BD(1)C6-C7 293, 294 1.978642212 - -0.695757028
16 BD(2)C6-C7 295, 296 1.668020445 - -0.248948713
17 BD(1)C6-H13 297, 298 1.979216919 - -0.513045499
18 BD(1)C7-C8 299, 300 1.978672476 - -0.693394864
19 BD(1)C7-H12 301, 302 1.979765006 - -0.513895517
20 BD(1)C8-C9 303, 304 1.978426282 - -0.697681108
21 BD(2)C8-C9 305, 306 1.685304265 - -0.250071247
22 BD(1)C8-H11 307, 308 1.979325354 - -0.512835088
23 BD(1)C9-H10 309, 310 1.978142937 - -0.512560521
24 CR(1)C1 311 1.999342068 - -10.027664014
25 CR(1)C2 312 1.999098551 - -10.032622724
26 CR(1)C3 313 1.998996092 - -10.023279777
27 CR(1)C4 314 1.999001908 - -10.035648345
28 CR(1)C5 315 1.999075414 - -10.024826548
29 CR(1)C6 316 1.999148355 - -10.026919918
30 CR(1)C7 317 1.999147293 - -10.026767954
31 CR(1)C8 318 1.999156572 - -10.027796475
32 CR(1)C9 319 1.999060186 - -10.024674022
33 RY*(1)C1 320 0.003080985 - 0.740755494
34 RY*(2)C1 321 0.000819232 - 1.181954065
35 RY*(3)C1 322 0.000690747 - 1.875359485
36 RY*(4)C1 323 0.000264147 - 1.003100185
37 RY*(5)C1 324 0.000161521 - 0.909948655
38 RY*(6)C1 325 0.000039224 - 0.967561133
39 RY*(7)C1 326 0.000004090 - 0.963587669
40 RY*(8)C1 327 0.000004078 - 1.050351563
41 RY*(9)C1 328 0.000004125 - 3.035189276
42 RY*(10)C1 329 0.000000303 - 22.768060801
43 RY*(11)C1 330 0.000001842 - 0.399796428
44 RY*(12)C1 331 0.000010287 - 0.335367085
45 RY*(13)C1 332 0.000002800 - 2.862878634
46 RY*(14)C1 333 0.000007462 - 1.407877703
47 RY*(15)C1 334 0.000000114 - 2.793928018
48 RY*(16)C1 335 0.000000094 - 2.981187580
49 RY*(17)C1 336 0.000000599 - 1.688672161
50 RY*(18)C1 337 0.000000239 - 2.816369343
51 RY*(19)C1 338 0.000004451 - 2.188803721
52 RY*(20)C1 339 0.000005105 - 3.286179029
53 RY*(21)C1 340 0.000004534 - 1.698383019
54 RY*(22)C1 341 0.000003763 - 3.182118915
55 RY*(1)C2 342 0.004097166 - 1.140842436
56 RY*(2)C2 343 0.001787142 - 1.229913318
57 RY*(3)C2 344 0.001403003 - 0.792058597
58 RY*(4)C2 345 0.000581654 - 1.503984313
59 RY*(5)C2 346 0.000467103 - 2.706217963
60 RY*(6)C2 347 0.000183049 - 1.033731316
61 RY*(7)C2 348 0.000116557 - 2.035576684
62 RY*(8)C2 349 0.000100524 - 2.878484148
63 RY*(9)C2 350 0.000078687 - 2.282547857
64 RY*(10)C2 351 0.000055208 - 0.567602138
65 RY*(11)C2 352 0.000047016 - 2.976811821
66 RY*(12)C2 353 0.000025827 - 2.491575324
67 RY*(13)C2 354 0.000020880 - 2.787995909
68 RY*(14)C2 355 0.000003278 - 2.426007649
69 RY*(15)C2 356 0.000003885 - 1.694134692
70 RY*(16)C2 357 0.000000031 - 1.174613752
71 RY*(17)C2 358 0.000000000 - 1.701655405
72 RY*(18)C2 359 0.000000006 - 2.470678989
73 RY*(19)C2 360 0.000001888 - 19.606240780
74 RY*(20)C2 361 0.000000029 - 2.832548710
75 RY*(21)C2 362 0.000003757 - 2.291193377
76 RY*(22)C2 363 0.000001159 - 3.367246719
77 RY*(1)C3 364 0.006966927 - 1.083107547
78 RY*(2)C3 365 0.003554646 - 1.272389321
79 RY*(3)C3 366 0.000961534 - 1.020363082
80 RY*(4)C3 367 0.000713124 - 1.486071493
81 RY*(5)C3 368 0.000448849 - 2.346163182
82 RY*(6)C3 369 0.000306579 - 2.104270174
83 RY*(7)C3 370 0.000188601 - 1.297081094
84 RY*(8)C3 371 0.000182334 - 1.002278174
85 RY*(9)C3 372 0.000130049 - 2.021260784
86 RY*(10)C3 373 0.000089321 - 0.970555974
87 RY*(11)C3 374 0.000077484 - 2.745669404
88 RY*(12)C3 375 0.000054644 - 2.623812317
89 RY*(13)C3 376 0.000019115 - 1.958327941
90 RY*(14)C3 377 0.000022545 - 1.593303513
91 RY*(15)C3 378 0.000004109 - 2.069666709
92 RY*(16)C3 379 0.000000967 - 2.712621722
93 RY*(17)C3 380 0.000002464 - 0.484324217
94 RY*(18)C3 381 0.000000276 - 3.155208676
95 RY*(19)C3 382 0.000000003 - 2.846357961
96 RY*(20)C3 383 0.000002651 - 21.221862726
97 RY*(21)C3 384 0.000003827 - 3.456687295
98 RY*(22)C3 385 0.000001175 - 3.562169749
99 RY*(1)C4 386 0.007739533 - 1.325148003
100 RY*(2)C4 387 0.005382644 - 1.306407676
101 RY*(3)C4 388 0.001019329 - 2.211780260
102 RY*(4)C4 389 0.000910236 - 2.603600020
103 RY*(5)C4 390 0.000779071 - 1.220132958
104 RY*(6)C4 391 0.000511046 - 1.652528795
105 RY*(7)C4 392 0.000408130 - 1.944179889
106 RY*(8)C4 393 0.000377145 - 2.692297633
107 RY*(9)C4 394 0.000233342 - 1.399669232
108 RY*(10)C4 395 0.000116826 - 4.047467759
109 RY*(11)C4 396 0.000086725 - 2.983416915
110 RY*(12)C4 397 0.000067906 - 2.112157254
111 RY*(13)C4 398 0.000046900 - 3.730411354
112 RY*(14)C4 399 0.000038820 - 3.154656444
113 RY*(15)C4 400 0.000039160 - 2.397146086
114 RY*(16)C4 401 0.000020546 - 1.865569369
115 RY*(17)C4 402 0.000002530 - 1.479563679
116 RY*(18)C4 403 0.000001740 - 17.018041555
117 RY*(19)C4 404 0.000001669 - 0.512495286
118 RY*(20)C4 405 0.000000110 - 2.840488032
119 RY*(21)C4 406 0.000000063 - 2.556059188
120 RY*(22)C4 407 0.000001170 - 3.478948775
121 RY*(1)C5 408 0.006202343 - 1.302473148
122 RY*(2)C5 409 0.002117347 - 1.154669855
123 RY*(3)C5 410 0.000904057 - 0.446617844
124 RY*(4)C5 411 0.000893188 - 1.711462304
125 RY*(5)C5 412 0.000581541 - 1.985208524
126 RY*(6)C5 413 0.000400914 - 2.738192175
127 RY*(7)C5 414 0.000251505 - 1.828131859
128 RY*(8)C5 415 0.000160333 - 0.910326675
129 RY*(9)C5 416 0.000153315 - 2.716960450
130 RY*(10)C5 417 0.000055880 - 2.462305670
131 RY*(11)C5 418 0.000033975 - 2.965176050
132 RY*(12)C5 419 0.000040329 - 2.927474960
133 RY*(13)C5 420 0.000013701 - 2.140416690
134 RY*(14)C5 421 0.000013482 - 2.845356221
135 RY*(15)C5 422 0.000000005 - 2.858832988
136 RY*(16)C5 423 0.000000000 - 2.483500086
137 RY*(17)C5 424 0.000005827 - 2.116749985
138 RY*(18)C5 425 0.000000000 - 2.506508926
139 RY*(19)C5 426 0.000008712 - 2.685406187
140 RY*(20)C5 427 0.000002437 - 18.135456968
141 RY*(21)C5 428 0.000000000 - 0.517773506
142 RY*(22)C5 429 0.000002013 - 3.386957618
143 RY*(1)C6 430 0.006563777 - 1.252047771
144 RY*(2)C6 431 0.002216764 - 1.326025925
145 RY*(3)C6 432 0.000882415 - 0.464042722
146 RY*(4)C6 433 0.000692246 - 1.781015987
147 RY*(5)C6 434 0.000564858 - 1.758171581
148 RY*(6)C6 435 0.000395567 - 2.995874047
149 RY*(7)C6 436 0.000172998 - 2.323570132
150 RY*(8)C6 437 0.000111574 - 1.930326525
151 RY*(9)C6 438 0.000064836 - 1.661752083
152 RY*(10)C6 439 0.000040083 - 2.912368104
153 RY*(11)C6 440 0.000014583 - 2.891559478
154 RY*(12)C6 441 0.000022608 - 1.923962557
155 RY*(13)C6 442 0.000013794 - 2.367852161
156 RY*(14)C6 443 0.000016743 - 2.501033222
157 RY*(15)C6 444 0.000002504 - 0.447269589
158 RY*(16)C6 445 0.000007379 - 1.470502307
159 RY*(17)C6 446 0.000005461 - 1.365429512
160 RY*(18)C6 447 0.000001690 - 2.839512494
161 RY*(19)C6 448 0.000001586 - 2.795430097
162 RY*(20)C6 449 0.000000383 - 20.126551930
163 RY*(21)C6 450 0.000000269 - 1.517580165
164 RY*(22)C6 451 0.000000225 - 3.357076471
165 RY*(1)C7 452 0.006450856 - 1.284542045
166 RY*(2)C7 453 0.002172033 - 1.336376063
167 RY*(3)C7 454 0.001212039 - 0.434610512
168 RY*(4)C7 455 0.000708712 - 1.830131244
169 RY*(5)C7 456 0.000677848 - 1.389352370
170 RY*(6)C7 457 0.000356574 - 3.077160949
171 RY*(7)C7 458 0.000183408 - 2.012791852
172 RY*(8)C7 459 0.000115938 - 1.616342572
173 RY*(9)C7 460 0.000059643 - 2.591620858
174 RY*(10)C7 461 0.000051836 - 2.071518588
175 RY*(11)C7 462 0.000025677 - 2.802892954
176 RY*(12)C7 463 0.000000230 - 2.793647079
177 RY*(13)C7 464 0.000002233 - 2.209944223
178 RY*(14)C7 465 0.000000807 - 20.286738839
179 RY*(15)C7 466 0.000001652 - 1.308854933
180 RY*(16)C7 467 0.000000527 - 2.934335337
181 RY*(17)C7 468 0.000006712 - 2.934499065
182 RY*(18)C7 469 0.000000055 - 1.407555572
183 RY*(19)C7 470 0.000004866 - 2.788909659
184 RY*(20)C7 471 0.000000062 - 0.403381425
185 RY*(21)C7 472 0.000006377 - 1.161169344
186 RY*(22)C7 473 0.000003048 - 3.362201446
187 RY*(1)C8 474 0.006502616 - 1.249460883
188 RY*(2)C8 475 0.002212550 - 1.338433979
189 RY*(3)C8 476 0.000846437 - 0.454807259
190 RY*(4)C8 477 0.000747287 - 1.815801340
191 RY*(5)C8 478 0.000564819 - 1.747295625
192 RY*(6)C8 479 0.000418850 - 2.780357806
193 RY*(7)C8 480 0.000175396 - 2.314714906
194 RY*(8)C8 481 0.000111375 - 1.798470563
195 RY*(9)C8 482 0.000059716 - 1.256750354
196 RY*(10)C8 483 0.000042285 - 3.181292430
197 RY*(11)C8 484 0.000048844 - 1.334402971
198 RY*(12)C8 485 0.000012423 - 4.929271261
199 RY*(13)C8 486 0.000015047 - 2.492639876
200 RY*(14)C8 487 0.000015331 - 2.569141371
201 RY*(15)C8 488 0.000019043 - 2.867394867
202 RY*(16)C8 489 0.000000475 - 16.944898712
203 RY*(17)C8 490 0.000000007 - 1.735395620
204 RY*(18)C8 491 0.000000034 - 2.670368606
205 RY*(19)C8 492 0.000000789 - 1.783552472
206 RY*(20)C8 493 0.000000278 - 0.663274807
207 RY*(21)C8 494 0.000000014 - 2.745665658
208 RY*(22)C8 495 0.000000909 - 3.383813498
209 RY*(1)C9 496 0.005707123 - 1.342534530
210 RY*(2)C9 497 0.002144282 - 1.372854074
211 RY*(3)C9 498 0.000869930 - 0.496088322
212 RY*(4)C9 499 0.000854305 - 1.671731245
213 RY*(5)C9 500 0.000559449 - 1.901666450
214 RY*(6)C9 501 0.000367887 - 2.778615510
215 RY*(7)C9 502 0.000242495 - 0.947998359
216 RY*(8)C9 503 0.000215659 - 1.348934148
217 RY*(9)C9 504 0.000154680 - 0.875131387
218 RY*(10)C9 505 0.000152817 - 2.597968948
219 RY*(11)C9 506 0.000062403 - 2.468432344
220 RY*(12)C9 507 0.000031606 - 2.898417183
221 RY*(13)C9 508 0.000031406 - 3.001524467
222 RY*(14)C9 509 0.000031738 - 3.103689301
223 RY*(15)C9 510 0.000008820 - 2.379810693
224 RY*(16)C9 511 0.000016313 - 2.302341586
225 RY*(17)C9 512 0.000000295 - 1.258442774
226 RY*(18)C9 513 0.000000138 - 2.936636883
227 RY*(19)C9 514 0.000001650 - 19.667638123
228 RY*(20)C9 515 0.000000006 - 2.859633473
229 RY*(21)C9 516 0.000000045 - 1.291576321
230 RY*(22)C9 517 0.000002813 - 3.460307804
231 RY*(1)H10 518 0.001046872 - 1.322146869
232 RY*(2)H10 519 0.000196018 - 1.945107739
233 RY*(3)H10 520 0.000146771 - 2.083868866
234 RY*(4)H10 521 0.000059533 - 2.634910243
235 RY*(5)H10 522 0.000035827 - 2.624488160
236 RY*(1)H11 523 0.000564987 - 1.162580114
237 RY*(2)H11 524 0.000200356 - 1.919779122
238 RY*(3)H11 525 0.000156471 - 2.147066854
239 RY*(4)H11 526 0.000040967 - 2.634352064
240 RY*(5)H11 527 0.000046240 - 2.608263236
241 RY*(1)H12 528 0.000495136 - 1.156434932
242 RY*(2)H12 529 0.000208275 - 1.920647810
243 RY*(3)H12 530 0.000154784 - 2.133480207
244 RY*(4)H12 531 0.000047594 - 2.551822029
245 RY*(5)H12 532 0.000032893 - 2.659253572
246 RY*(1)H13 533 0.000578341 - 1.144295544
247 RY*(2)H13 534 0.000202025 - 1.920013825
248 RY*(3)H13 535 0.000155484 - 2.133089559
249 RY*(4)H13 536 0.000050915 - 2.558073309
250 RY*(5)H13 537 0.000037297 - 2.681683954
251 RY*(1)H14 538 0.000660742 - 1.387905867
252 RY*(2)H14 539 0.000192978 - 1.939460385
253 RY*(3)H14 540 0.000163664 - 1.987822034
254 RY*(4)H14 541 0.000062486 - 2.622323494
255 RY*(5)H14 542 0.000033736 - 2.586417149
256 RY*(1)H15 543 0.002208181 - 0.485627830
257 RY*(2)H15 544 0.000181582 - 1.931103373
258 RY*(3)H15 545 0.000118038 - 2.355502260
259 RY*(4)H15 546 0.000060914 - 2.873310155
260 RY*(5)H15 547 0.000069141 - 2.638909808
261 RY*(1)H16 548 0.001148833 - 1.156020020
262 RY*(2)H16 549 0.000193899 - 1.928355632
263 RY*(3)H16 550 0.000117438 - 2.260738967
264 RY*(4)H16 551 0.000078153 - 2.368819760
265 RY*(5)H16 552 0.000035454 - 2.646130544
266 RY*(1)H17 553 0.000990662 - 0.937456166
267 RY*(2)H17 554 0.000116702 - 2.022534514
268 RY*(3)H17 555 0.000103104 - 1.923122033
269 RY*(4)H17 556 0.000083805 - 2.258203539
270 RY*(5)H17 557 0.000031896 - 2.462410049
271 RY*(1)H18 558 0.000915096 - 0.672457924
272 RY*(2)H18 559 0.000132136 - 2.023913837
273 RY*(3)H18 560 0.000094916 - 1.942430987
274 RY*(4)H18 561 0.000060145 - 2.153691631
275 RY*(5)H18 562 0.000035481 - 2.771812538
276 RY*(1)H19 563 0.000915096 - 0.672457924
277 RY*(2)H19 564 0.000132136 - 2.023913837
278 RY*(3)H19 565 0.000094916 - 1.942430987
279 RY*(4)H19 566 0.000060145 - 2.153691631
280 RY*(5)H19 567 0.000035481 - 2.771812538
281 BD*(1)C1-C2 0.008628611 - 0.427815169
282 BD*(1)C1-H17 0.007378030 - 0.395511042
283 BD*(1)C1-H18 0.011331709 - 0.388157843
284 BD*(1)C1-H19 0.011331709 - 0.388157843
285 BD*(1)C2-C3 0.013306435 - 0.664909365
286 BD*(2)C2-C3 0.093298219 - 0.052170471
287 BD*(1)C2-H16 0.020882023 - 0.428164989
288 BD*(1)C3-C4 0.025194283 - 0.486181169
289 BD*(1)C3-H15 0.018801797 - 0.429203667
290 BD*(1)C4-C5 0.021599327 - 0.566284542
291 BD*(2)C4-C5 0.368691591 - 0.036269189
292 BD*(1)C4-C9 0.025940007 - 0.565109453
293 BD*(1)C5-C6 0.014851109 - 0.578183075
294 BD*(1)C5-H14 0.014634827 - 0.434469207
295 BD*(1)C6-C7 0.016383213 - 0.577736745
296 BD*(2)C6-C7 0.334177047 - 0.032989359
297 BD*(1)C6-H13 0.014083890 - 0.436412142
298 BD*(1)C7-C8 0.016543868 - 0.572053554
299 BD*(1)C7-H12 0.014015636 - 0.437821371
300 BD*(1)C8-C9 0.014856878 - 0.584526494
301 BD*(2)C8-C9 0.309309802 - 0.034842029
302 BD*(1)C8-H11 0.014097470 - 0.436244084
303 BD*(1)C9-H10 0.015090208 - 0.436393109

Quote

AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN