WebMO Job Summary

373249: C7H12O3 ethyl levulinate C1, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C7H12O3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -499.82710185 Hartree
Dipole Moment 1.7053 Debye
Server class (374643)
CPU time 534.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.1449314 0.13826002921
b 0.4622097 0.01541765604
c 0.4250677 0.01417873227

Partial Charges

Atom Symbol Charge
1 C -0.549211  
2 C 0.473490  
3 C -0.179332  
4 C -0.227447  
5 C 0.482241  
6 O -0.417567  
7 C 0.169989  
8 C -0.485748  
9 H 0.127803  
10 H 0.124571  
11 H 0.125068  
12 H 0.128486  
13 H 0.128085  
14 O -0.459829  
15 H 0.139032  
16 H 0.157928  
17 H 0.153684  
18 H 0.126670  
19 O -0.438497  
20 H 0.146131  
21 H 0.141831  
22 H 0.132624  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.17205
2 - 2 - -19.1205
3 - 2 - -19.11606
4 - 2 - -10.30492
5 - 2 - -10.26918
6 - 2 - -10.23316
7 - 2 - -10.18941
8 - 2 - -10.18828
9 - 2 - -10.18022
10 - 2 - -10.17357
11 - 2 - -1.11269
12 - 2 - -1.05518
13 - 2 - -1.0266
14 - 2 - -0.8145
15 - 2 - -0.78422
16 - 2 - -0.75484
17 - 2 - -0.69136
18 - 2 - -0.63672
19 - 2 - -0.57516
20 - 2 - -0.53875
21 - 2 - -0.51296
22 - 2 - -0.50868
23 - 2 - -0.48611
24 - 2 - -0.48092
25 - 2 - -0.46338
26 - 2 - -0.44914
27 - 2 - -0.44839
28 - 2 - -0.41837
29 - 2 - -0.41302
30 - 2 - -0.40729
31 - 2 - -0.39156
32 - 2 - -0.38064
33 - 2 - -0.38016
34 - 2 - -0.36377
35 - 2 - -0.36102
36 - 2 - -0.35628
37 - 2 - -0.31339
38 - 2 - -0.28674
39 - 2 - -0.26181
40 - 0 - -0.02881
41 - 0 - -0.00423
42 - 0 - -0.00026
43 - 0 - 0.00576
44 - 0 - 0.02266
45 - 0 - 0.02878
46 - 0 - 0.03101
47 - 0 - 0.03951
48 - 0 - 0.04402
49 - 0 - 0.04701
50 - 0 - 0.06189
51 - 0 - 0.06438
52 - 0 - 0.06925
53 - 0 - 0.07475
54 - 0 - 0.07487
55 - 0 - 0.08051
56 - 0 - 0.08904
57 - 0 - 0.09401
58 - 0 - 0.10228
59 - 0 - 0.11596
60 - 0 - 0.11656
61 - 0 - 0.11821
62 - 0 - 0.12681
63 - 0 - 0.14103
64 - 0 - 0.14641
65 - 0 - 0.15095
66 - 0 - 0.16124
67 - 0 - 0.16689
68 - 0 - 0.16913
69 - 0 - 0.18
70 - 0 - 0.1855
71 - 0 - 0.1896
72 - 0 - 0.19236
73 - 0 - 0.19931
74 - 0 - 0.20313
75 - 0 - 0.20389
76 - 0 - 0.21754
77 - 0 - 0.22375
78 - 0 - 0.23118
79 - 0 - 0.23534
80 - 0 - 0.23852
81 - 0 - 0.24414
82 - 0 - 0.24959
83 - 0 - 0.25585
84 - 0 - 0.26731
85 - 0 - 0.27272
86 - 0 - 0.2754
87 - 0 - 0.28397
88 - 0 - 0.28934
89 - 0 - 0.29466
90 - 0 - 0.29877
91 - 0 - 0.30757
92 - 0 - 0.31425
93 - 0 - 0.32205
94 - 0 - 0.33573
95 - 0 - 0.34185
96 - 0 - 0.35853
97 - 0 - 0.37412
98 - 0 - 0.38397
99 - 0 - 0.39271
100 - 0 - 0.39595
101 - 0 - 0.4062
102 - 0 - 0.41147
103 - 0 - 0.4241
104 - 0 - 0.4354
105 - 0 - 0.44271
106 - 0 - 0.46517
107 - 0 - 0.47596
108 - 0 - 0.48352
109 - 0 - 0.4873
110 - 0 - 0.50687
111 - 0 - 0.51938
112 - 0 - 0.52275
113 - 0 - 0.53603
114 - 0 - 0.54815
115 - 0 - 0.55906
116 - 0 - 0.57511
117 - 0 - 0.58384
118 - 0 - 0.58992
119 - 0 - 0.59282
120 - 0 - 0.60176
121 - 0 - 0.60686
122 - 0 - 0.60974
123 - 0 - 0.6231
124 - 0 - 0.62945
125 - 0 - 0.6377
126 - 0 - 0.65013
127 - 0 - 0.65674
128 - 0 - 0.66199
129 - 0 - 0.67968
130 - 0 - 0.68836
131 - 0 - 0.69527
132 - 0 - 0.70412
133 - 0 - 0.72113
134 - 0 - 0.72339
135 - 0 - 0.73433
136 - 0 - 0.7526
137 - 0 - 0.76728
138 - 0 - 0.77514
139 - 0 - 0.78961
140 - 0 - 0.80641
141 - 0 - 0.83667
142 - 0 - 0.83849
143 - 0 - 0.86221
144 - 0 - 0.89513
145 - 0 - 0.90554
146 - 0 - 0.91053
147 - 0 - 0.91864
148 - 0 - 0.92485
149 - 0 - 0.94824
150 - 0 - 0.9606
151 - 0 - 0.98085
152 - 0 - 0.99288
153 - 0 - 1.01912
154 - 0 - 1.03952
155 - 0 - 1.05729
156 - 0 - 1.07542
157 - 0 - 1.08164
158 - 0 - 1.09677
159 - 0 - 1.10469
160 - 0 - 1.11182
161 - 0 - 1.11724
162 - 0 - 1.13225
163 - 0 - 1.13828
164 - 0 - 1.16781
165 - 0 - 1.17695
166 - 0 - 1.19176
167 - 0 - 1.19324
168 - 0 - 1.21227
169 - 0 - 1.22242
170 - 0 - 1.24149
171 - 0 - 1.24816
172 - 0 - 1.25512
173 - 0 - 1.27015
174 - 0 - 1.28248
175 - 0 - 1.29606
176 - 0 - 1.29854
177 - 0 - 1.31764
178 - 0 - 1.33771
179 - 0 - 1.37248
180 - 0 - 1.38774
181 - 0 - 1.42372
182 - 0 - 1.44449
183 - 0 - 1.44862
184 - 0 - 1.45028
185 - 0 - 1.49838
186 - 0 - 1.53558
187 - 0 - 1.55493
188 - 0 - 1.57423
189 - 0 - 1.58032
190 - 0 - 1.60251
191 - 0 - 1.63267
192 - 0 - 1.66977
193 - 0 - 1.68756
194 - 0 - 1.70163
195 - 0 - 1.7092
196 - 0 - 1.71646
197 - 0 - 1.74821
198 - 0 - 1.765
199 - 0 - 1.76733
200 - 0 - 1.78634
201 - 0 - 1.81455
202 - 0 - 1.82031
203 - 0 - 1.87839
204 - 0 - 1.89724
205 - 0 - 1.92727
206 - 0 - 1.93883
207 - 0 - 1.95298
208 - 0 - 2.00054
209 - 0 - 2.03202
210 - 0 - 2.05318
211 - 0 - 2.08745
212 - 0 - 2.10171
213 - 0 - 2.12648
214 - 0 - 2.13309
215 - 0 - 2.18609
216 - 0 - 2.18849
217 - 0 - 2.20999
218 - 0 - 2.21021
219 - 0 - 2.2316
220 - 0 - 2.25862
221 - 0 - 2.26696
222 - 0 - 2.29029
223 - 0 - 2.29447
224 - 0 - 2.30805
225 - 0 - 2.32109
226 - 0 - 2.34764
227 - 0 - 2.3545
228 - 0 - 2.37497
229 - 0 - 2.38785
230 - 0 - 2.40675
231 - 0 - 2.43699
232 - 0 - 2.44603
233 - 0 - 2.46413
234 - 0 - 2.48304
235 - 0 - 2.49979
236 - 0 - 2.52856
237 - 0 - 2.53635
238 - 0 - 2.58066
239 - 0 - 2.59041
240 - 0 - 2.64148
241 - 0 - 2.65684
242 - 0 - 2.66808
243 - 0 - 2.67441
244 - 0 - 2.68331
245 - 0 - 2.70741
246 - 0 - 2.74959
247 - 0 - 2.79344
248 - 0 - 2.80332
249 - 0 - 2.81955
250 - 0 - 2.86838
251 - 0 - 2.88443
252 - 0 - 2.89095
253 - 0 - 2.91151
254 - 0 - 2.93597
255 - 0 - 2.97593
256 - 0 - 3.06816
257 - 0 - 3.15214
258 - 0 - 3.17967
259 - 0 - 3.18745
260 - 0 - 3.19346
261 - 0 - 3.23443
262 - 0 - 3.24864
263 - 0 - 3.26367
264 - 0 - 3.27843
265 - 0 - 3.30282
266 - 0 - 3.31423
267 - 0 - 3.34234
268 - 0 - 3.35048
269 - 0 - 3.36035
270 - 0 - 3.36807
271 - 0 - 3.38319
272 - 0 - 3.41705
273 - 0 - 3.42615
274 - 0 - 3.44884
275 - 0 - 3.46098
276 - 0 - 3.46572
277 - 0 - 3.48411
278 - 0 - 3.51893
279 - 0 - 3.53792
280 - 0 - 3.54455
281 - 0 - 3.55542
282 - 0 - 3.56268
283 - 0 - 3.57721
284 - 0 - 3.59612
285 - 0 - 3.61307
286 - 0 - 3.6344
287 - 0 - 3.65688
288 - 0 - 3.673
289 - 0 - 3.7114
290 - 0 - 3.7441
291 - 0 - 3.77729
292 - 0 - 3.80377
293 - 0 - 3.87411
294 - 0 - 3.95256
295 - 0 - 3.97384
296 - 0 - 4.08308
297 - 0 - 4.18357
298 - 0 - 4.19944
299 - 0 - 4.21546
300 - 0 - 4.22476
301 - 0 - 4.22687
302 - 0 - 4.23296
303 - 0 - 4.24565
304 - 0 - 4.26757
305 - 0 - 4.36235
306 - 0 - 4.4905
307 - 0 - 4.49985
308 - 0 - 4.60944
309 - 0 - 5.01287
310 - 0 - 5.0727
311 - 0 - 5.08555
312 - 0 - 5.2889
313 - 0 - 5.33377
314 - 0 - 5.41473
315 - 0 - 5.7822
316 - 0 - 5.98957
317 - 0 - 6.09592
318 - 0 - 6.782
319 - 0 - 6.82101
320 - 0 - 6.86411
321 - 0 - 6.89611
322 - 0 - 6.94403
323 - 0 - 7.01077
324 - 0 - 7.03256
325 - 0 - 7.06216
326 - 0 - 7.13172
327 - 0 - 7.22013
328 - 0 - 7.22198
329 - 0 - 7.24771
330 - 0 - 7.26036
331 - 0 - 7.44673
332 - 0 - 7.50462
333 - 0 - 23.89799
334 - 0 - 23.9187
335 - 0 - 23.96554
336 - 0 - 23.9805
337 - 0 - 24.01667
338 - 0 - 24.1101
339 - 0 - 24.17136
340 - 0 - 49.99515
341 - 0 - 50.00301
342 - 0 - 50.0165
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.66668  
2 C 0.59060  
3 C -0.47779  
4 C -0.47906  
5 C 0.83280  
6 O -0.57358  
7 C -0.03536  
8 C -0.58913  
9 H 0.20686  
10 H 0.20434  
11 H 0.20498  
12 H 0.18463  
13 H 0.18457  
14 O -0.62139  
15 H 0.23146  
16 H 0.24584  
17 H 0.24065  
18 H 0.22112  
19 O -0.57059  
20 H 0.22507  
21 H 0.22353  
22 H 0.21715  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999264966 - -10.039753387
2 C1 Val(2S) 1.115584498 - -0.276534751
3 C1 Ryd(3S) 0.000320486 - 0.666888545
4 C1 Ryd(4S) 0.000292882 - 1.047709364
5 C1 Ryd(5S) 0.000001141 - 23.296004301
6 C1 Val(2p) 1.143235759 - -0.118379641
7 C1 Ryd(4p) 0.001661054 - 0.623545086
8 C1 Ryd(3p) 0.000336933 - 0.242776147
9 C1 Ryd(5p) 0.000081453 - 2.987772662
10 C1 Val(2p) 1.191219404 - -0.113467822
11 C1 Ryd(4p) 0.002095231 - 0.621593601
12 C1 Ryd(3p) 0.000076970 - 0.287575127
13 C1 Ryd(5p) 0.000030148 - 3.032465078
14 C1 Val(2p) 1.205915479 - -0.118745042
15 C1 Ryd(4p) 0.000353961 - 0.567277979
16 C1 Ryd(3p) 0.000047666 - 0.221078124
17 C1 Ryd(5p) 0.000022068 - 3.037989259
18 C1 Ryd(3d) 0.001403443 - 1.727348424
19 C1 Ryd(4d) 0.000105752 - 3.127752186
20 C1 Ryd(3d) 0.000473753 - 1.367290132
21 C1 Ryd(4d) 0.000125188 - 2.843841002
22 C1 Ryd(3d) 0.000941012 - 1.552064537
23 C1 Ryd(4d) 0.000049374 - 3.025714980
24 C1 Ryd(3d) 0.001306790 - 1.597035449
25 C1 Ryd(4d) 0.000119496 - 3.083901821
26 C1 Ryd(3d) 0.001591060 - 1.685452216
27 C1 Ryd(4d) 0.000024846 - 3.160317618
28 C2 Cor(1S) 1.999397131 - -10.145391986
29 C2 Val(2S) 0.860631052 - -0.177618933
30 C2 Ryd(3S) 0.005036099 - 0.736492772
31 C2 Ryd(4S) 0.000156177 - 2.839085826
32 C2 Ryd(5S) 0.000024159 - 20.647334360
33 C2 Val(2p) 1.001579539 - -0.065439481
34 C2 Ryd(4p) 0.003958422 - 1.296295099
35 C2 Ryd(3p) 0.000645131 - 0.592882170
36 C2 Ryd(5p) 0.000144002 - 2.325164592
37 C2 Val(2p) 0.801222012 - -0.015828983
38 C2 Ryd(4p) 0.015905295 - 0.975613223
39 C2 Ryd(3p) 0.000576491 - 0.570221104
40 C2 Ryd(5p) 0.000077239 - 2.586272524
41 C2 Val(2p) 0.712311209 - -0.113290887
42 C2 Ryd(4p) 0.002022982 - 0.737326990
43 C2 Ryd(3p) 0.000423053 - 0.462915131
44 C2 Ryd(5p) 0.000153266 - 2.438768183
45 C2 Ryd(3d) 0.001907183 - 3.145108864
46 C2 Ryd(4d) 0.000024937 - 3.170831608
47 C2 Ryd(4d) 0.000413147 - 2.713623847
48 C2 Ryd(3d) 0.000017682 - 2.404204958
49 C2 Ryd(4d) 0.001040289 - 2.978888014
50 C2 Ryd(3d) 0.000072950 - 2.532055618
51 C2 Ryd(4d) 0.001149346 - 3.228693150
52 C2 Ryd(3d) 0.000029611 - 2.889995775
53 C2 Ryd(4d) 0.000369814 - 2.888973774
54 C2 Ryd(3d) 0.000106804 - 2.513233995
55 C3 Cor(1S) 1.999171405 - -10.047966392
56 C3 Val(2S) 1.046456788 - -0.250800687
57 C3 Ryd(3S) 0.001378160 - 1.103641782
58 C3 Ryd(4S) 0.000292576 - 1.261964858
59 C3 Ryd(5S) 0.000002187 - 22.811532332
60 C3 Val(2p) 1.054665281 - -0.107186181
61 C3 Ryd(4p) 0.003029704 - 0.754678661
62 C3 Ryd(3p) 0.000320134 - 0.639899266
63 C3 Ryd(5p) 0.000177492 - 3.201802552
64 C3 Val(2p) 1.149258554 - -0.112323923
65 C3 Ryd(4p) 0.002420557 - 0.604479021
66 C3 Ryd(3p) 0.000246417 - 0.355738463
67 C3 Ryd(5p) 0.000105669 - 3.182781480
68 C3 Val(2p) 1.212006852 - -0.113335313
69 C3 Ryd(4p) 0.001792011 - 0.665977023
70 C3 Ryd(3p) 0.000208930 - 0.272094978
71 C3 Ryd(5p) 0.000038160 - 3.193953429
72 C3 Ryd(3d) 0.001381619 - 1.761252625
73 C3 Ryd(4d) 0.000093779 - 3.434447929
74 C3 Ryd(3d) 0.000276880 - 1.384210171
75 C3 Ryd(4d) 0.000212094 - 2.887553230
76 C3 Ryd(3d) 0.001585252 - 1.576489830
77 C3 Ryd(4d) 0.000103713 - 3.331143394
78 C3 Ryd(3d) 0.000764818 - 1.554344539
79 C3 Ryd(4d) 0.000310622 - 3.285374471
80 C3 Ryd(3d) 0.001433687 - 1.604533794
81 C3 Ryd(4d) 0.000059902 - 3.236030035
82 C4 Cor(1S) 1.999181632 - -10.049766224
83 C4 Val(2S) 1.047408975 - -0.250125417
84 C4 Ryd(3S) 0.001570142 - 1.142874088
85 C4 Ryd(4S) 0.000175500 - 1.295592550
86 C4 Ryd(5S) 0.000002232 - 22.885619595
87 C4 Val(2p) 1.041242765 - -0.105939098
88 C4 Ryd(4p) 0.004228465 - 0.843285470
89 C4 Ryd(3p) 0.000297305 - 0.740505150
90 C4 Ryd(5p) 0.000185255 - 3.090027534
91 C4 Val(2p) 1.145185009 - -0.111925860
92 C4 Ryd(4p) 0.003083404 - 0.633518467
93 C4 Ryd(3p) 0.000212381 - 0.402880039
94 C4 Ryd(5p) 0.000101564 - 3.147358231
95 C4 Val(2p) 1.227341777 - -0.113971981
96 C4 Ryd(4p) 0.002072479 - 0.672326861
97 C4 Ryd(3p) 0.000184107 - 0.295512106
98 C4 Ryd(5p) 0.000050585 - 3.182521825
99 C4 Ryd(3d) 0.001611834 - 1.822351702
100 C4 Ryd(4d) 0.000110137 - 3.525566303
101 C4 Ryd(3d) 0.000311611 - 1.320284937
102 C4 Ryd(4d) 0.000221779 - 2.934927872
103 C4 Ryd(3d) 0.001433965 - 1.518621595
104 C4 Ryd(4d) 0.000152240 - 3.402564691
105 C4 Ryd(3d) 0.000772120 - 1.495993855
106 C4 Ryd(4d) 0.000332709 - 3.315734445
107 C4 Ryd(3d) 0.001524224 - 1.581904057
108 C4 Ryd(4d) 0.000062265 - 3.303898084
109 C5 Cor(1S) 1.999401868 - -10.187834718
110 C5 Val(2S) 0.770923980 - -0.144217692
111 C5 Ryd(3S) 0.003912858 - 0.831266466
112 C5 Ryd(4S) 0.000174067 - 2.090090393
113 C5 Ryd(5S) 0.000049503 - 21.214752801
114 C5 Val(2p) 0.842620271 - -0.049496223
115 C5 Ryd(4p) 0.005480099 - 1.435185853
116 C5 Ryd(3p) 0.000507554 - 0.603148051
117 C5 Ryd(5p) 0.000134831 - 2.282794654
118 C5 Val(2p) 0.769204953 - -0.008668862
119 C5 Ryd(4p) 0.019233410 - 1.154011354
120 C5 Ryd(3p) 0.000244457 - 0.407584291
121 C5 Ryd(5p) 0.000126089 - 2.545010549
122 C5 Val(2p) 0.745723342 - -0.127910785
123 C5 Ryd(4p) 0.001609105 - 0.821971417
124 C5 Ryd(3p) 0.000463013 - 0.400084249
125 C5 Ryd(5p) 0.000220750 - 2.467760882
126 C5 Ryd(4d) 0.002390102 - 3.420140495
127 C5 Ryd(3d) 0.000064646 - 3.246080589
128 C5 Ryd(4d) 0.000913599 - 2.637632962
129 C5 Ryd(3d) 0.000078413 - 2.507109489
130 C5 Ryd(4d) 0.001626632 - 2.878626045
131 C5 Ryd(3d) 0.000068331 - 2.659607343
132 C5 Ryd(4d) 0.001317142 - 3.346328227
133 C5 Ryd(3d) 0.000080224 - 3.255965774
134 C5 Ryd(4d) 0.000452302 - 2.843604164
135 C5 Ryd(3d) 0.000180138 - 2.796660507
136 O6 Cor(1S) 1.999707647 - -18.967004842
137 O6 Val(2S) 1.627003667 - -0.897716690
138 O6 Ryd(4S) 0.002928793 - 1.422543583
139 O6 Ryd(3S) 0.000161378 - 1.068907286
140 O6 Ryd(5S) 0.000000721 - 49.433036503
141 O6 Val(2p) 1.385557024 - -0.326436150
142 O6 Ryd(3p) 0.002050074 - 1.197361710
143 O6 Ryd(4p) 0.000842846 - 1.268615456
144 O6 Ryd(5p) 0.000078180 - 4.960421830
145 O6 Val(2p) 1.746066210 - -0.350126965
146 O6 Ryd(3p) 0.003296228 - 0.635520186
147 O6 Ryd(4p) 0.000685031 - 0.935604713
148 O6 Ryd(5p) 0.000096843 - 5.062652753
149 O6 Val(2p) 1.789770473 - -0.331944723
150 O6 Ryd(3p) 0.002362080 - 0.544014277
151 O6 Ryd(4p) 0.000631944 - 0.842052172
152 O6 Ryd(5p) 0.000006889 - 4.937356629
153 O6 Ryd(3d) 0.004249267 - 2.227451989
154 O6 Ryd(4d) 0.000052908 - 7.145597796
155 O6 Ryd(3d) 0.000534960 - 1.678934199
156 O6 Ryd(4d) 0.000071896 - 6.869941277
157 O6 Ryd(3d) 0.002803021 - 1.640121586
158 O6 Ryd(4d) 0.000010899 - 6.835588283
159 O6 Ryd(3d) 0.002385811 - 1.881352040
160 O6 Ryd(4d) 0.000081814 - 7.017956272
161 O6 Ryd(3d) 0.002143758 - 1.792967818
162 O6 Ryd(4d) 0.000003943 - 6.896794166
163 C7 Cor(1S) 1.999216168 - -10.108132258
164 C7 Val(2S) 1.025363375 - -0.262764086
165 C7 Ryd(3S) 0.004390141 - 0.934196092
166 C7 Ryd(4S) 0.000176038 - 1.399913660
167 C7 Ryd(5S) 0.000003017 - 22.782479129
168 C7 Val(2p) 0.756907108 - -0.083085077
169 C7 Ryd(4p) 0.002388770 - 0.821141765
170 C7 Ryd(3p) 0.000462174 - 0.419175083
171 C7 Ryd(5p) 0.000164516 - 2.922753916
172 C7 Val(2p) 1.046282085 - -0.104302406
173 C7 Ryd(4p) 0.002495861 - 0.694160503
174 C7 Ryd(3p) 0.000266795 - 0.452116598
175 C7 Ryd(5p) 0.000164022 - 2.885978023
176 C7 Val(2p) 1.188085797 - -0.108907138
177 C7 Ryd(4p) 0.001684757 - 0.689491985
178 C7 Ryd(3p) 0.000363206 - 0.404628996
179 C7 Ryd(5p) 0.000131219 - 2.887631901
180 C7 Ryd(3d) 0.001287047 - 2.186019745
181 C7 Ryd(4d) 0.000180563 - 3.135778843
182 C7 Ryd(3d) 0.000574580 - 1.767351146
183 C7 Ryd(4d) 0.000093045 - 2.490276135
184 C7 Ryd(3d) 0.001464090 - 1.977422203
185 C7 Ryd(4d) 0.000095913 - 2.905477297
186 C7 Ryd(3d) 0.001123743 - 1.961574543
187 C7 Ryd(4d) 0.000155368 - 2.925943285
188 C7 Ryd(3d) 0.001730297 - 2.021913151
189 C7 Ryd(4d) 0.000112747 - 2.962834640
190 C8 Cor(1S) 1.999360697 - -10.033117585
191 C8 Val(2S) 1.095181836 - -0.268776924
192 C8 Ryd(3S) 0.001041539 - 0.777124169
193 C8 Ryd(4S) 0.000209646 - 0.880931479
194 C8 Ryd(5S) 0.000000609 - 23.146085792
195 C8 Val(2p) 1.132553863 - -0.104597133
196 C8 Ryd(4p) 0.001806204 - 0.645020006
197 C8 Ryd(3p) 0.000141949 - 0.368300451
198 C8 Ryd(5p) 0.000069447 - 3.052222374
199 C8 Val(2p) 1.141647730 - -0.102482827
200 C8 Ryd(4p) 0.001092944 - 0.580097173
201 C8 Ryd(3p) 0.000188381 - 0.281146306
202 C8 Ryd(5p) 0.000073543 - 3.032243693
203 C8 Val(2p) 1.209862215 - -0.103723632
204 C8 Ryd(4p) 0.000755791 - 0.568309075
205 C8 Ryd(3p) 0.000085887 - 0.283256227
206 C8 Ryd(5p) 0.000022531 - 3.067282199
207 C8 Ryd(3d) 0.001474950 - 1.992187019
208 C8 Ryd(4d) 0.000043733 - 2.987432377
209 C8 Ryd(3d) 0.000180548 - 1.624375100
210 C8 Ryd(4d) 0.000046031 - 2.638687321
211 C8 Ryd(3d) 0.001388951 - 1.874914755
212 C8 Ryd(4d) 0.000031977 - 2.911960311
213 C8 Ryd(3d) 0.000362988 - 1.736837284
214 C8 Ryd(4d) 0.000083215 - 2.757297161
215 C8 Ryd(3d) 0.001394712 - 1.869870825
216 C8 Ryd(4d) 0.000030247 - 2.911154127
217 H9 Val(1S) 0.792050437 - 0.019591090
218 H9 Ryd(2S) 0.000501131 - 0.715822777
219 H9 Ryd(3S) 0.000096261 - 2.031128540
220 H9 Ryd(2p) 0.000258877 - 2.716846040
221 H9 Ryd(2p) 0.000136011 - 2.155570719
222 H9 Ryd(2p) 0.000102196 - 1.941882369
223 H10 Val(1S) 0.794057541 - 0.026738885
224 H10 Ryd(2S) 0.000954466 - 0.903917413
225 H10 Ryd(3S) 0.000160510 - 1.868849593
226 H10 Ryd(2p) 0.000118297 - 2.030564426
227 H10 Ryd(2p) 0.000135109 - 2.141583976
228 H10 Ryd(2p) 0.000232790 - 2.653810179
229 H11 Val(1S) 0.793435408 - 0.027299846
230 H11 Ryd(2S) 0.000946404 - 0.920628506
231 H11 Ryd(3S) 0.000157511 - 1.851129629
232 H11 Ryd(2p) 0.000118617 - 2.029910003
233 H11 Ryd(2p) 0.000196771 - 2.448743254
234 H11 Ryd(2p) 0.000170019 - 2.348490891
235 H12 Val(1S) 0.813314511 - 0.014141021
236 H12 Ryd(2S) 0.001259456 - 0.685280391
237 H12 Ryd(3S) 0.000229338 - 2.196997290
238 H12 Ryd(2p) 0.000122728 - 2.243996791
239 H12 Ryd(2p) 0.000188999 - 2.283016679
240 H12 Ryd(2p) 0.000257853 - 2.701638891
241 H13 Val(1S) 0.813381296 - 0.014183216
242 H13 Ryd(2S) 0.001248403 - 0.691087546
243 H13 Ryd(3S) 0.000229548 - 2.193537553
244 H13 Ryd(2p) 0.000123935 - 2.243393108
245 H13 Ryd(2p) 0.000275044 - 2.589442162
246 H13 Ryd(2p) 0.000175760 - 2.397871333
247 O14 Cor(1S) 1.999735881 - -18.845292081
248 O14 Val(2S) 1.700701998 - -0.899945206
249 O14 Ryd(4S) 0.000553877 - 1.862886071
250 O14 Ryd(3S) 0.000176627 - 1.295857973
251 O14 Ryd(5S) 0.000000138 - 49.568965671
252 O14 Val(2p) 1.847918466 - -0.269498687
253 O14 Ryd(3p) 0.002453020 - 0.717115731
254 O14 Ryd(4p) 0.000187266 - 1.192574907
255 O14 Ryd(5p) 0.000004162 - 5.167254543
256 O14 Val(2p) 1.577342134 - -0.308817616
257 O14 Ryd(3p) 0.000673551 - 0.550511183
258 O14 Ryd(4p) 0.000097221 - 1.390163324
259 O14 Ryd(5p) 0.000090573 - 5.509027073
260 O14 Val(2p) 1.467897189 - -0.261553285
261 O14 Ryd(3p) 0.001253444 - 0.524185318
262 O14 Ryd(4p) 0.000095181 - 1.011476510
263 O14 Ryd(5p) 0.000009267 - 4.990373147
264 O14 Ryd(3d) 0.006005476 - 1.818339468
265 O14 Ryd(4d) 0.000081814 - 6.995747829
266 O14 Ryd(3d) 0.000336933 - 1.506479257
267 O14 Ryd(4d) 0.000008502 - 6.757652276
268 O14 Ryd(3d) 0.006269692 - 1.682015041
269 O14 Ryd(4d) 0.000034935 - 6.902076420
270 O14 Ryd(3d) 0.006868634 - 1.996191750
271 O14 Ryd(4d) 0.000023139 - 6.990848261
272 O14 Ryd(3d) 0.002557347 - 1.710581362
273 O14 Ryd(4d) 0.000010499 - 6.869365348
274 H15 Val(1S) 0.766712004 - 0.031097284
275 H15 Ryd(2S) 0.001124179 - 0.876872221
276 H15 Ryd(3S) 0.000181966 - 2.014027012
277 H15 Ryd(2p) 0.000148529 - 2.191008043
278 H15 Ryd(2p) 0.000185743 - 2.450015791
279 H15 Ryd(2p) 0.000183181 - 2.524694210
280 H16 Val(1S) 0.752143618 - 0.034603622
281 H16 Ryd(2S) 0.001278826 - 0.915951133
282 H16 Ryd(3S) 0.000172120 - 1.977594398
283 H16 Ryd(2p) 0.000188494 - 2.173748308
284 H16 Ryd(2p) 0.000191775 - 2.404789180
285 H16 Ryd(2p) 0.000187978 - 2.545702799
286 H17 Val(1S) 0.757493948 - 0.027279531
287 H17 Ryd(2S) 0.001174379 - 0.785812334
288 H17 Ryd(3S) 0.000115053 - 2.124326883
289 H17 Ryd(2p) 0.000186059 - 2.141071475
290 H17 Ryd(2p) 0.000223312 - 2.518976826
291 H17 Ryd(2p) 0.000158892 - 2.423397427
292 H18 Val(1S) 0.777174006 - 0.018471190
293 H18 Ryd(2S) 0.001053838 - 0.693785162
294 H18 Ryd(3S) 0.000111841 - 2.182486788
295 H18 Ryd(2p) 0.000162858 - 2.163025922
296 H18 Ryd(2p) 0.000177432 - 2.325960634
297 H18 Ryd(2p) 0.000204998 - 2.625630510
298 O19 Cor(1S) 1.999744782 - -18.849049636
299 O19 Val(2S) 1.692629292 - -0.897922065
300 O19 Ryd(4S) 0.000766929 - 1.406122527
301 O19 Ryd(3S) 0.000078870 - 1.286479798
302 O19 Ryd(5S) 0.000000201 - 49.554116376
303 O19 Val(2p) 1.885003959 - -0.269641232
304 O19 Ryd(3p) 0.005694228 - 0.691999203
305 O19 Ryd(4p) 0.000084719 - 1.108202082
306 O19 Ryd(5p) 0.000004158 - 5.142330467
307 O19 Val(2p) 1.581252871 - -0.312305275
308 O19 Ryd(3p) 0.000709539 - 0.584123871
309 O19 Ryd(4p) 0.000088314 - 1.307140128
310 O19 Ryd(5p) 0.000069862 - 5.444293840
311 O19 Val(2p) 1.383512826 - -0.260380223
312 O19 Ryd(3p) 0.000929620 - 0.544307312
313 O19 Ryd(4p) 0.000059445 - 0.982929397
314 O19 Ryd(5p) 0.000016152 - 5.027411883
315 O19 Ryd(3d) 0.005021776 - 1.797320832
316 O19 Ryd(4d) 0.000081942 - 6.984243495
317 O19 Ryd(3d) 0.000422171 - 1.524454940
318 O19 Ryd(4d) 0.000007901 - 6.754229705
319 O19 Ryd(3d) 0.005844657 - 1.736635098
320 O19 Ryd(4d) 0.000017226 - 6.911842692
321 O19 Ryd(3d) 0.006091955 - 1.951917800
322 O19 Ryd(4d) 0.000015604 - 6.965326163
323 O19 Ryd(3d) 0.002431965 - 1.685880304
324 O19 Ryd(4d) 0.000009221 - 6.851860345
325 H20 Val(1S) 0.772915523 - 0.031742977
326 H20 Ryd(2S) 0.001439880 - 0.876422255
327 H20 Ryd(3S) 0.000091476 - 1.878943644
328 H20 Ryd(2p) 0.000196609 - 2.562692762
329 H20 Ryd(2p) 0.000160974 - 2.191780343
330 H20 Ryd(2p) 0.000123898 - 1.984749370
331 H21 Val(1S) 0.775131814 - 0.010473948
332 H21 Ryd(2S) 0.000790005 - 0.610215910
333 H21 Ryd(3S) 0.000077218 - 2.162763446
334 H21 Ryd(2p) 0.000134314 - 1.963483755
335 H21 Ryd(2p) 0.000118499 - 1.941469359
336 H21 Ryd(2p) 0.000217108 - 2.756011826
337 H22 Val(1S) 0.781524049 - 0.012558883
338 H22 Ryd(2S) 0.000790992 - 0.566719094
339 H22 Ryd(3S) 0.000075670 - 2.195859351
340 H22 Ryd(2p) 0.000125852 - 1.982719692
341 H22 Ryd(2p) 0.000208723 - 2.614691044
342 H22 Ryd(2p) 0.000123856 - 2.104125351

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.33%)p2.52(71.52%)d0.01(0.15%) 1.044856057 - -0.138545943
2 BD(1)C2(C1) 2s(34.48%)p1.90(65.48%)d0.00(0.04%) 1.000071078 - -0.135807334
3 BD(1)C1(H20) 1s(24.78%)p3.03(75.15%)d0.00(0.07%) 1.219725027 - -0.156975037
4 BD(1)H20(C1) 20s(99.98%)p0.00(0.02%) 0.773114423 - 0.033490308
5 BD(1)C1(H21) 1s(23.11%)p3.32(76.78%)d0.00(0.11%) 1.197898969 - -0.159223940
6 BD(1)H21(C1) 21s(99.98%)p0.00(0.02%) 0.775301816 - 0.011767626
7 BD(1)C1(H22) 1s(23.75%)p3.21(76.15%)d0.00(0.10%) 1.199792670 - -0.158449881
8 BD(1)H22(C1) 22s(99.98%)p0.00(0.02%) 0.781700894 - 0.013995662
9 BD(1)C2(C3) 2s(34.81%)p1.87(65.15%)d0.00(0.04%) 0.987800938 - -0.121448497
10 BD(1)C3(C2) 3s(27.04%)p2.69(72.82%)d0.00(0.13%) 1.060002935 - -0.137864002
11 BD(1)C2(O19) 2s(30.75%)p2.25(69.13%)d0.00(0.12%) 0.689982125 - 0.032706966
12 BD(1)O19(C2) 19s(43.36%)p1.30(56.15%)d0.01(0.49%) 1.321560807 - -0.514758038
13 BD(2)C2(O19) 2s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.705524927 - -0.120262630
14 BD(2)O19(C2) 19s(0.00%)p1.00(99.59%)d0.00(0.41%) 1.372466292 - -0.257790577
15 BD(1)C3(C4) 3s(28.94%)p2.45(70.99%)d0.00(0.07%) 0.995454236 - -0.126315812
16 BD(1)C4(C3) 4s(29.12%)p2.43(70.82%)d0.00(0.06%) 0.995638318 - -0.123128117
17 BD(1)C3(H17) 3s(21.87%)p3.57(78.03%)d0.00(0.10%) 1.212159896 - -0.153361508
18 BD(1)H17(C3) 17s(99.97%)p0.00(0.03%) 0.757695347 - 0.029186444
19 BD(1)C3(H18) 3s(22.19%)p3.50(77.71%)d0.00(0.10%) 1.200760252 - -0.151803725
20 BD(1)H18(C3) 18s(99.97%)p0.00(0.03%) 0.777374129 - 0.020224085
21 BD(1)C4(C5) 4s(25.71%)p2.88(74.13%)d0.01(0.16%) 1.038780978 - -0.140366860
22 BD(1)C5(C4) 5s(38.60%)p1.59(61.36%)d0.00(0.04%) 0.997202760 - -0.134643539
23 BD(1)C4(H15) 4s(22.86%)p3.37(77.05%)d0.00(0.09%) 1.213641317 - -0.150867401
24 BD(1)H15(C4) 15s(99.97%)p0.00(0.03%) 0.766911518 - 0.032846834
25 BD(1)C4(H16) 4s(22.35%)p3.47(77.56%)d0.00(0.09%) 1.219370401 - -0.152557675
26 BD(1)H16(C4) 16s(99.97%)p0.00(0.03%) 0.752343275 - 0.036546622
27 BD(1)C5(O6) 5s(27.67%)p2.61(72.19%)d0.00(0.14%) 0.685345360 - -0.051082255
28 BD(1)O6(C5) 6s(32.65%)p2.06(67.10%)d0.01(0.26%) 1.406561601 - -0.512372591
29 BD(1)C5(O14) 5s(33.68%)p1.97(66.22%)d0.00(0.10%) 0.706226320 - 0.016399619
30 BD(1)O14(C5) 14s(41.52%)p1.40(57.93%)d0.01(0.55%) 1.313654744 - -0.503007205
31 BD(2)C5(O14) 5s(0.09%)p99.99(99.73%)d1.88(0.18%) 0.746077284 - -0.129588747
32 BD(2)O14(C5) 14s(0.13%)p99.99(99.46%)d3.07(0.41%) 1.469216910 - -0.263053320
33 BD(1)O6(C7) 6s(28.26%)p2.53(71.57%)d0.01(0.17%) 1.393646820 - -0.483292064
34 BD(1)C7(O6) 7s(19.54%)p4.11(80.27%)d0.01(0.20%) 0.629471149 - -0.085817011
35 BD(1)C7(C8) 7s(31.00%)p2.22(68.92%)d0.00(0.08%) 1.010825141 - -0.134787465
36 BD(1)C8(C7) 8s(29.06%)p2.44(70.82%)d0.00(0.12%) 0.987559471 - -0.124729897
37 BD(1)C7(H12) 7s(24.87%)p3.02(75.01%)d0.00(0.12%) 1.192475668 - -0.156756706
38 BD(1)H12(C7) 12s(99.97%)p0.00(0.03%) 0.813589378 - 0.016670426
39 BD(1)C7(H13) 7s(24.87%)p3.02(75.01%)d0.00(0.12%) 1.192340901 - -0.156691146
40 BD(1)H13(C7) 13s(99.97%)p0.00(0.03%) 0.813658704 - 0.016696544
41 BD(1)C8(H9) 8s(23.24%)p3.30(76.67%)d0.00(0.10%) 1.193616345 - -0.145233659
42 BD(1)H9(C8) 9s(99.97%)p0.00(0.03%) 0.792274394 - 0.020867650
43 BD(1)C8(H10) 8s(23.87%)p3.19(76.04%)d0.00(0.09%) 1.201989065 - -0.147100710
44 BD(1)H10(C8) 10s(99.97%)p0.00(0.03%) 0.794270346 - 0.028585438
45 BD(1)C8(H11) 8s(23.88%)p3.18(76.02%)d0.00(0.09%) 1.202608162 - -0.147126294
46 BD(1)H11(C8) 11s(99.97%)p0.00(0.03%) 0.793647389 - 0.029138307
47 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999261903 - -10.039808102
48 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999397754 - -10.145180309
49 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999167466 - -10.047982574
50 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999177458 - -10.049709838
51 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999400089 - -10.187869032
52 CR(1)O6 s(100.00%) 1.999707514 - -18.967607052
53 CR(1)C7 s(100.00%) 1.999213357 - -10.108119284
54 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999358103 - -10.032969271
55 CR(1)O14 s(100.00%)p0.00(0.00%) 1.999734009 - -18.846740022
56 CR(1)O19 s(100.00%)p0.00(0.00%) 1.999742905 - -18.850498334
57 LP(1)O6 s(39.05%)p1.56(60.83%)d0.00(0.12%) 1.966270826 - -0.578278280
58 LP(2)O6 s(0.00%)p1.00(99.84%)d0.00(0.16%) 1.795112324 - -0.332650677
59 LP(1)O14 s(58.30%)p0.71(41.60%)d0.00(0.11%) 1.978553422 - -0.702348790
60 LP(2)O14 s(0.00%)p1.00(99.67%)d0.00(0.33%) 1.854929725 - -0.272676893
61 LP(1)O19 s(56.58%)p0.77(43.32%)d0.00(0.11%) 1.977876285 - -0.693416054
62 LP(2)O19 s(0.02%)p99.99(99.70%)d11.42(0.28%) 1.891723030 - -0.273765484
63 RY*(1)C1 s(5.03%)p18.11(91.13%)d0.76(3.83%) 0.002677375 - 0.782974127
64 RY*(2)C1 s(17.43%)p2.87(50.01%)d1.87(32.56%) 0.001243679 - 0.771398093
65 RY*(3)C1 s(8.23%)p5.94(48.87%)d5.21(42.90%) 0.000409794 - 0.995933562
66 RY*(4)C1 s(5.76%)p6.09(35.12%)d10.26(59.12%) 0.000333520 - 0.892496626
67 RY*(5)C1 s(1.96%)p16.16(31.67%)d33.86(66.37%) 0.000211323 - 1.182575597
68 RY*(6)C1 s(34.10%)p1.32(44.96%)d0.61(20.95%) 0.000122672 - 0.858431969
69 RY*(7)C1 s(2.82%)p26.35(74.44%)d8.05(22.73%) 0.000076409 - 2.795547168
70 RY*(8)C1 s(36.43%)p1.36(49.50%)d0.39(14.07%) 0.000024671 - 0.749553247
71 RY*(9)C1 s(0.64%)p35.90(22.97%)d99.99(76.39%) 0.000020388 - 1.444431249
72 RY*(10)C1 s(98.57%)p0.01(1.35%)d0.00(0.08%) 0.000000041 - 23.036134047
73 RY*(11)C1 s(3.03%)p25.38(76.78%)d6.67(20.19%) 0.000000605 - 0.512227414
74 RY*(12)C1 s(0.25%)p99.99(93.78%)d24.15(5.97%) 0.000001823 - 3.090367306
75 RY*(13)C1 s(40.45%)p1.05(42.30%)d0.43(17.26%) 0.000006170 - 1.038867988
76 RY*(14)C1 s(2.66%)p1.74(4.63%)d34.85(92.71%) 0.000000223 - 3.358997487
77 RY*(15)C1 s(34.49%)p1.85(63.88%)d0.05(1.63%) 0.000007385 - 0.492662046
78 RY*(16)C1 s(2.20%)p12.13(26.73%)d32.27(71.07%) 0.000001051 - 2.541610761
79 RY*(17)C1 s(0.89%)p30.77(27.53%)d79.98(71.57%) 0.000002969 - 1.337444462
80 RY*(18)C1 s(0.56%)p4.58(2.57%)d99.99(96.87%) 0.000000872 - 3.031235454
81 RY*(19)C1 s(0.69%)p99.99(94.59%)d6.88(4.72%) 0.000001139 - 2.931042150
82 RY*(20)C1 s(1.49%)p3.85(5.74%)d62.19(92.77%) 0.000001195 - 3.257416214
83 RY*(21)C1 s(1.78%)p4.76(8.48%)d50.32(89.74%) 0.000002024 - 1.741254326
84 RY*(22)C1 s(0.57%)p5.91(3.35%)d99.99(96.08%) 0.000000858 - 2.946914602
85 RY*(1)C2 s(16.59%)p5.03(83.36%)d0.00(0.05%) 0.016842300 - 0.875380509
86 RY*(2)C2 s(0.97%)p80.97(78.86%)d20.71(20.17%) 0.004428986 - 1.580296363
87 RY*(3)C2 s(2.77%)p14.14(39.13%)d21.00(58.10%) 0.001837306 - 2.221268682
88 RY*(4)C2 s(0.18%)p99.99(51.84%)d99.99(47.98%) 0.001461133 - 1.480998859
89 RY*(5)C2 s(11.30%)p4.05(45.75%)d3.80(42.95%) 0.000944782 - 1.755080686
90 RY*(6)C2 s(12.61%)p0.42(5.28%)d6.51(82.11%) 0.000361375 - 1.970010052
91 RY*(7)C2 s(3.57%)p22.17(79.07%)d4.87(17.36%) 0.000271900 - 1.831356928
92 RY*(8)C2 s(61.62%)p0.19(11.61%)d0.43(26.78%) 0.000226619 - 1.775159374
93 RY*(9)C2 s(47.82%)p0.62(29.47%)d0.47(22.70%) 0.000094437 - 1.223168741
94 RY*(10)C2 s(31.61%)p0.99(31.44%)d1.17(36.95%) 0.000064052 - 7.132106004
95 RY*(11)C2 s(3.81%)p12.54(47.73%)d12.73(48.46%) 0.000026497 - 2.934270366
96 RY*(12)C2 s(2.77%)p27.44(76.14%)d7.60(21.08%) 0.000023690 - 1.448670277
97 RY*(13)C2 s(2.02%)p45.97(92.91%)d2.51(5.07%) 0.000006082 - 2.823958259
98 RY*(14)C2 s(0.46%)p18.68(8.63%)d99.99(90.91%) 0.000002788 - 2.947113142
99 RY*(15)C2 s(70.56%)p0.03(2.20%)d0.39(27.24%) 0.000002730 - 14.028926419
100 RY*(16)C2 s(0.49%)p8.14(4.02%)d99.99(95.49%) 0.000000975 - 2.661577494
101 RY*(17)C2 s(0.84%)p48.65(41.02%)d68.96(58.14%) 0.000007342 - 2.014692080
102 RY*(18)C2 s(3.18%)p2.08(6.60%)d28.41(90.23%) 0.000001332 - 2.624973641
103 RY*(19)C2 s(15.02%)p3.68(55.30%)d1.98(29.68%) 0.000005530 - 2.885644002
104 RY*(20)C2 s(0.97%)p1.29(1.26%)d99.99(97.77%) 0.000003058 - 2.926645614
105 RY*(21)C2 s(0.22%)p99.99(99.31%)d2.09(0.47%) 0.000001991 - 2.601841536
106 RY*(22)C2 s(10.59%)p0.89(9.46%)d7.55(79.95%) 0.000003297 - 2.903264084
107 RY*(1)C3 s(4.42%)p20.86(92.17%)d0.77(3.42%) 0.003498835 - 0.754153850
108 RY*(2)C3 s(7.06%)p12.25(86.53%)d0.91(6.41%) 0.002543839 - 0.915248608
109 RY*(3)C3 s(4.18%)p19.33(80.83%)d3.59(14.99%) 0.001585433 - 0.945436842
110 RY*(4)C3 s(56.01%)p0.40(22.53%)d0.38(21.46%) 0.000869425 - 1.085842708
111 RY*(5)C3 s(3.49%)p8.23(28.74%)d19.40(67.76%) 0.000477289 - 1.246865059
112 RY*(6)C3 s(14.81%)p2.94(43.49%)d2.82(41.70%) 0.000288250 - 1.549216651
113 RY*(7)C3 s(3.91%)p5.06(19.80%)d19.50(76.29%) 0.000256693 - 1.751071845
114 RY*(8)C3 s(34.29%)p1.02(34.86%)d0.90(30.85%) 0.000193221 - 2.423444383
115 RY*(9)C3 s(1.69%)p15.95(26.99%)d42.13(71.31%) 0.000152147 - 2.354871675
116 RY*(10)C3 s(0.48%)p47.90(22.95%)d99.99(76.57%) 0.000116666 - 1.530770199
117 RY*(11)C3 s(1.00%)p75.99(75.95%)d23.06(23.05%) 0.000092287 - 1.130647203
118 RY*(12)C3 s(13.67%)p4.26(58.29%)d2.05(28.04%) 0.000057691 - 1.783297830
119 RY*(13)C3 s(1.36%)p13.99(19.07%)d58.37(79.57%) 0.000036021 - 1.917922339
120 RY*(14)C3 s(10.09%)p4.07(41.05%)d4.84(48.86%) 0.000041785 - 2.232869652
121 RY*(15)C3 s(30.33%)p2.06(62.36%)d0.24(7.31%) 0.000006571 - 2.072054441
122 RY*(16)C3 s(8.53%)p0.97(8.25%)d9.76(83.22%) 0.000004734 - 2.263249258
123 RY*(17)C3 s(0.34%)p23.91(8.19%)d99.99(91.47%) 0.000011055 - 3.236157752
124 RY*(18)C3 s(0.18%)p99.99(20.70%)d99.99(79.12%) 0.000004502 - 2.801785205
125 RY*(19)C3 s(0.32%)p99.99(96.59%)d9.66(3.09%) 0.000001444 - 3.108107942
126 RY*(20)C3 s(4.74%)p9.12(43.23%)d10.98(52.03%) 0.000008302 - 1.424542269
127 RY*(21)C3 s(98.73%)p0.01(0.75%)d0.01(0.52%) 0.000000600 - 22.258397346
128 RY*(22)C3 s(0.33%)p21.40(7.12%)d99.99(92.55%) 0.000001667 - 3.303685930
129 RY*(1)C4 s(5.47%)p16.58(90.65%)d0.71(3.88%) 0.004698075 - 0.815733328
130 RY*(2)C4 s(3.59%)p25.18(90.36%)d1.69(6.05%) 0.003182276 - 0.876985468
131 RY*(3)C4 s(2.87%)p29.07(83.32%)d4.82(13.82%) 0.001802341 - 0.945213791
132 RY*(4)C4 s(60.56%)p0.26(15.94%)d0.39(23.51%) 0.000875736 - 1.220593952
133 RY*(5)C4 s(6.27%)p3.82(23.97%)d11.13(69.77%) 0.000467454 - 1.303298717
134 RY*(6)C4 s(5.31%)p8.33(44.22%)d9.51(50.48%) 0.000342800 - 1.104123234
135 RY*(7)C4 s(6.43%)p3.16(20.33%)d11.40(73.25%) 0.000280527 - 1.888032153
136 RY*(8)C4 s(22.11%)p1.19(26.38%)d2.33(51.52%) 0.000199176 - 2.105287584
137 RY*(9)C4 s(16.75%)p1.20(20.05%)d3.77(63.19%) 0.000172207 - 1.968906582
138 RY*(10)C4 s(0.49%)p49.03(23.95%)d99.99(75.56%) 0.000123329 - 2.122664267
139 RY*(11)C4 s(1.33%)p43.66(57.96%)d30.67(40.71%) 0.000092974 - 1.727082177
140 RY*(12)C4 s(4.67%)p12.85(59.94%)d7.59(35.39%) 0.000056575 - 1.185189914
141 RY*(13)C4 s(24.31%)p1.86(45.18%)d1.25(30.51%) 0.000063267 - 2.079070342
142 RY*(14)C4 s(1.65%)p33.47(55.06%)d26.32(43.30%) 0.000017813 - 1.670702127
143 RY*(15)C4 s(3.29%)p3.35(11.03%)d26.00(85.68%) 0.000022471 - 2.985114059
144 RY*(16)C4 s(6.93%)p1.73(11.99%)d11.70(81.08%) 0.000017317 - 3.282224972
145 RY*(17)C4 s(1.83%)p26.44(48.27%)d27.34(49.91%) 0.000017802 - 1.250412724
146 RY*(18)C4 s(0.81%)p15.73(12.67%)d99.99(86.52%) 0.000002202 - 3.237286941
147 RY*(19)C4 s(95.72%)p0.01(1.43%)d0.03(2.85%) 0.000000361 - 22.223862722
148 RY*(20)C4 s(28.23%)p2.20(62.17%)d0.34(9.60%) 0.000009522 - 2.057647418
149 RY*(21)C4 s(0.82%)p99.99(93.45%)d6.99(5.73%) 0.000003148 - 3.138868241
150 RY*(22)C4 s(0.56%)p3.87(2.15%)d99.99(97.29%) 0.000000614 - 3.350470054
151 RY*(1)C5 s(8.01%)p11.45(91.75%)d0.03(0.24%) 0.019269097 - 1.089209057
152 RY*(2)C5 s(8.40%)p8.97(75.39%)d1.93(16.21%) 0.005206436 - 1.601595467
153 RY*(3)C5 s(0.00%)p1.00(9.55%)d9.47(90.45%) 0.002575348 - 2.430921409
154 RY*(4)C5 s(3.21%)p5.84(18.72%)d24.35(78.08%) 0.002374522 - 2.880950146
155 RY*(5)C5 s(5.44%)p9.60(52.19%)d7.80(42.37%) 0.001091439 - 1.379485681
156 RY*(6)C5 s(6.19%)p3.29(20.36%)d11.86(73.45%) 0.000918541 - 2.465858760
157 RY*(7)C5 s(61.89%)p0.49(30.37%)d0.12(7.73%) 0.000653129 - 0.973877940
158 RY*(8)C5 s(19.20%)p3.27(62.72%)d0.94(18.07%) 0.000318952 - 1.315067436
159 RY*(9)C5 s(1.75%)p36.72(64.39%)d19.31(33.86%) 0.000177058 - 0.910185318
160 RY*(10)C5 s(15.11%)p2.13(32.19%)d3.49(52.70%) 0.000119247 - 1.292430762
161 RY*(11)C5 s(54.34%)p0.39(21.11%)d0.45(24.55%) 0.000097637 - 12.186098152
162 RY*(12)C5 s(8.77%)p7.19(63.09%)d3.21(28.14%) 0.000053126 - 2.415154455
163 RY*(13)C5 s(2.18%)p31.46(68.65%)d13.37(29.17%) 0.000044069 - 1.550669076
164 RY*(14)C5 s(0.38%)p13.28(5.09%)d99.99(94.52%) 0.000005884 - 3.101381575
165 RY*(15)C5 s(4.55%)p19.99(91.00%)d0.98(4.45%) 0.000003350 - 3.391833812
166 RY*(16)C5 s(0.39%)p15.52(6.07%)d99.99(93.54%) 0.000006840 - 3.014655520
167 RY*(17)C5 s(6.99%)p11.81(82.58%)d1.49(10.43%) 0.000009276 - 3.812470920
168 RY*(18)C5 s(1.97%)p0.38(0.76%)d49.26(97.27%) 0.000003426 - 2.930603764
169 RY*(19)C5 s(37.84%)p0.13(5.06%)d1.51(57.10%) 0.000008209 - 2.188660438
170 RY*(20)C5 s(2.19%)p1.05(2.31%)d43.56(95.50%) 0.000005697 - 3.449084185
171 RY*(21)C5 s(0.32%)p99.99(96.35%)d10.27(3.33%) 0.000005795 - 2.681115416
172 RY*(22)C5 s(50.81%)p0.02(0.79%)d0.95(48.40%) 0.000002787 - 8.752762940
173 RY*(1)O6 s(32.82%)p1.91(62.53%)d0.14(4.65%) 0.004786500 - 0.812517023
174 RY*(2)O6 s(0.04%)p99.99(95.70%)d99.99(4.26%) 0.002717089 - 0.823537232
175 RY*(3)O6 s(11.79%)p7.33(86.43%)d0.15(1.78%) 0.001698502 - 0.994847270
176 RY*(4)O6 s(40.95%)p1.05(43.05%)d0.39(15.99%) 0.001100153 - 1.665635602
177 RY*(5)O6 s(17.06%)p4.15(70.71%)d0.72(12.23%) 0.000659791 - 1.369933481
178 RY*(6)O6 s(3.57%)p22.18(79.10%)d4.86(17.33%) 0.000559699 - 1.474961240
179 RY*(7)O6 s(3.23%)p24.27(78.37%)d5.70(18.41%) 0.000269870 - 1.165607423
180 RY*(8)O6 s(12.08%)p3.09(37.37%)d4.19(50.56%) 0.000188516 - 2.555973394
181 RY*(9)O6 s(9.95%)p2.03(20.26%)d7.01(69.79%) 0.000096918 - 1.984277133
182 RY*(10)O6 s(0.65%)p9.51(6.17%)d99.99(93.18%) 0.000061133 - 6.388784808
183 RY*(11)O6 s(9.58%)p0.78(7.52%)d8.65(82.90%) 0.000060612 - 1.665004211
184 RY*(12)O6 s(16.76%)p1.44(24.16%)d3.53(59.08%) 0.000042547 - 1.943260224
185 RY*(13)O6 s(3.76%)p9.40(35.40%)d16.16(60.83%) 0.000031463 - 3.567246176
186 RY*(14)O6 s(0.58%)p8.39(4.89%)d99.99(94.53%) 0.000002600 - 6.894550816
187 RY*(15)O6 s(99.71%)p0.00(0.11%)d0.00(0.18%) 0.000000079 - 49.407221358
188 RY*(16)O6 s(14.11%)p5.73(80.87%)d0.36(5.02%) 0.000001085 - 4.277909237
189 RY*(17)O6 s(1.49%)p8.11(12.05%)d58.18(86.46%) 0.000000893 - 1.566459712
190 RY*(18)O6 s(0.51%)p1.71(0.87%)d99.99(98.62%) 0.000000240 - 6.681823732
191 RY*(19)O6 s(0.04%)p99.99(98.24%)d46.86(1.73%) 0.000000079 - 4.947162552
192 RY*(20)O6 s(0.17%)p29.96(5.17%)d99.99(94.66%) 0.000001788 - 5.983080663
193 RY*(21)O6 s(20.49%)p2.50(51.29%)d1.38(28.22%) 0.000005395 - 3.298383524
194 RY*(22)O6 s(0.71%)p0.59(0.42%)d99.99(98.87%) 0.000000266 - 6.827587008
195 RY*(1)C7 s(28.88%)p2.25(64.93%)d0.21(6.19%) 0.003966382 - 1.037145679
196 RY*(2)C7 s(28.08%)p2.06(57.72%)d0.51(14.19%) 0.001938847 - 1.037333543
197 RY*(3)C7 s(0.02%)p99.99(74.26%)d99.99(25.72%) 0.001809949 - 1.038350558
198 RY*(4)C7 s(7.50%)p6.73(50.45%)d5.61(42.05%) 0.001078388 - 1.472830842
199 RY*(5)C7 s(3.02%)p14.06(42.48%)d18.03(54.50%) 0.000785633 - 1.231808001
200 RY*(6)C7 s(0.11%)p99.99(41.13%)d99.99(58.77%) 0.000678753 - 1.566707097
201 RY*(7)C7 s(39.61%)p1.08(42.64%)d0.45(17.75%) 0.000325314 - 1.990333631
202 RY*(8)C7 s(22.07%)p1.33(29.29%)d2.20(48.64%) 0.000146743 - 1.697281606
203 RY*(9)C7 s(0.45%)p76.15(34.07%)d99.99(65.48%) 0.000148304 - 0.861343161
204 RY*(10)C7 s(17.98%)p3.26(58.57%)d1.30(23.45%) 0.000082743 - 0.957663282
205 RY*(11)C7 s(5.60%)p9.78(54.77%)d7.07(39.63%) 0.000034710 - 2.124324328
206 RY*(12)C7 s(0.13%)p99.99(98.93%)d7.12(0.94%) 0.000001242 - 2.799884117
207 RY*(13)C7 s(12.06%)p6.85(82.58%)d0.44(5.36%) 0.000001478 - 1.536947266
208 RY*(14)C7 s(0.12%)p51.58(6.38%)d99.99(93.50%) 0.000002442 - 3.192725444
209 RY*(15)C7 s(31.19%)p1.17(36.45%)d1.04(32.36%) 0.000002047 - 1.320023539
210 RY*(16)C7 s(0.07%)p99.99(26.63%)d99.99(73.31%) 0.000006907 - 2.374348976
211 RY*(17)C7 s(0.10%)p99.99(21.83%)d99.99(78.07%) 0.000008569 - 1.874591355
212 RY*(18)C7 s(0.25%)p32.96(8.08%)d99.99(91.67%) 0.000003615 - 2.729131466
213 RY*(19)C7 s(3.55%)p14.19(50.36%)d12.99(46.09%) 0.000010706 - 3.175272666
214 RY*(20)C7 s(96.82%)p0.03(2.68%)d0.01(0.49%) 0.000000319 - 22.134691376
215 RY*(21)C7 s(1.85%)p7.20(13.31%)d45.91(84.84%) 0.000002331 - 2.076907181
216 RY*(22)C7 s(0.26%)p12.55(3.24%)d99.99(96.50%) 0.000000802 - 3.373594169
217 RY*(1)C8 s(10.01%)p8.62(86.25%)d0.37(3.74%) 0.002255083 - 0.811375422
218 RY*(2)C8 s(0.00%)p1.00(80.04%)d0.25(19.96%) 0.000723319 - 0.998028196
219 RY*(3)C8 s(33.34%)p1.90(63.26%)d0.10(3.40%) 0.000471438 - 1.621620063
220 RY*(4)C8 s(41.44%)p1.22(50.51%)d0.19(8.05%) 0.000220595 - 0.751666348
221 RY*(5)C8 s(0.29%)p99.99(39.96%)d99.99(59.75%) 0.000110956 - 0.915311034
222 RY*(6)C8 s(21.49%)p0.94(20.21%)d2.71(58.30%) 0.000116092 - 1.449246777
223 RY*(7)C8 s(6.15%)p3.64(22.36%)d11.63(71.50%) 0.000034165 - 1.732837614
224 RY*(8)C8 s(8.30%)p10.26(85.14%)d0.79(6.56%) 0.000004213 - 0.693026299
225 RY*(9)C8 s(12.63%)p3.95(49.87%)d2.97(37.50%) 0.000010181 - 1.793556758
226 RY*(10)C8 s(47.87%)p1.02(48.78%)d0.07(3.36%) 0.000002921 - 1.564419547
227 RY*(11)C8 s(6.28%)p11.97(75.17%)d2.95(18.55%) 0.000005471 - 0.799464512
228 RY*(12)C8 s(0.25%)p99.99(99.51%)d0.98(0.24%) 0.000003258 - 3.088877384
229 RY*(13)C8 s(8.40%)p9.96(83.59%)d0.95(8.02%) 0.000003976 - 2.414263894
230 RY*(14)C8 s(1.38%)p3.45(4.78%)d67.79(93.84%) 0.000001265 - 3.255981576
231 RY*(15)C8 s(0.20%)p99.99(37.81%)d99.99(62.00%) 0.000006232 - 1.159756399
232 RY*(16)C8 s(0.11%)p99.99(22.54%)d99.99(77.34%) 0.000004825 - 2.628494606
233 RY*(17)C8 s(0.00%)p1.00(15.14%)d5.60(84.86%) 0.000008131 - 1.699169790
234 RY*(18)C8 s(0.07%)p43.71(3.13%)d99.99(96.80%) 0.000006129 - 2.534383523
235 RY*(19)C8 s(99.78%)p0.00(0.08%)d0.00(0.14%) 0.000000211 - 23.173047425
236 RY*(20)C8 s(0.11%)p61.52(6.54%)d99.99(93.35%) 0.000003626 - 2.274705666
237 RY*(21)C8 s(1.72%)p1.92(3.30%)d55.30(94.98%) 0.000005282 - 1.890617070
238 RY*(22)C8 s(0.13%)p19.65(2.50%)d99.99(97.37%) 0.000003651 - 2.721347054
239 RY*(1)H9 s(91.19%)p0.10(8.81%) 0.000544880 - 0.924279744
240 RY*(2)H9 s(40.67%)p1.46(59.33%) 0.000148663 - 1.935416732
241 RY*(3)H9 s(0.00%)p1.00(100.00%) 0.000100920 - 1.933847314
242 RY*(4)H9 s(61.63%)p0.62(38.37%) 0.000063743 - 2.085625281
243 RY*(5)H9 s(6.54%)p14.30(93.46%) 0.000012313 - 2.680804813
244 RY*(1)H10 s(98.35%)p0.02(1.65%) 0.000970850 - 0.938689099
245 RY*(2)H10 s(76.27%)p0.31(23.73%) 0.000188750 - 1.934238295
246 RY*(3)H10 s(0.55%)p99.99(99.45%) 0.000113482 - 2.015616521
247 RY*(4)H10 s(21.43%)p3.67(78.57%) 0.000073047 - 2.040740904
248 RY*(5)H10 s(3.43%)p28.16(96.57%) 0.000042238 - 2.667594216
249 RY*(1)H11 s(98.30%)p0.02(1.70%) 0.000963129 - 0.955106716
250 RY*(2)H11 s(75.81%)p0.32(24.19%) 0.000186011 - 1.938606630
251 RY*(3)H11 s(0.61%)p99.99(99.39%) 0.000113730 - 2.015937737
252 RY*(4)H11 s(20.57%)p3.86(79.43%) 0.000073128 - 2.054781797
253 RY*(5)H11 s(4.74%)p20.12(95.26%) 0.000041344 - 2.632630943
254 RY*(1)H12 s(97.46%)p0.03(2.54%) 0.001298706 - 0.733760500
255 RY*(2)H12 s(70.43%)p0.42(29.57%) 0.000296521 - 2.141894181
256 RY*(3)H12 s(20.44%)p3.89(79.56%) 0.000071841 - 2.314728971
257 RY*(4)H12 s(6.23%)p15.05(93.77%) 0.000076113 - 2.149649499
258 RY*(5)H12 s(5.48%)p17.25(94.52%) 0.000040326 - 2.768367489
259 RY*(1)H13 s(97.41%)p0.03(2.59%) 0.001287944 - 0.740792672
260 RY*(2)H13 s(70.02%)p0.43(29.98%) 0.000299114 - 2.138011645
261 RY*(3)H13 s(21.19%)p3.72(78.81%) 0.000082370 - 2.130949151
262 RY*(4)H13 s(4.39%)p21.77(95.61%) 0.000066560 - 2.373817369
263 RY*(5)H13 s(7.02%)p13.24(92.98%) 0.000039294 - 2.729247538
264 RY*(1)O14 s(8.33%)p10.71(89.19%)d0.30(2.48%) 0.002484772 - 0.974562350
265 RY*(2)O14 s(0.06%)p99.99(96.02%)d70.31(3.92%) 0.001370950 - 0.616407599
266 RY*(3)O14 s(27.68%)p2.48(68.55%)d0.14(3.77%) 0.000548195 - 1.697144638
267 RY*(4)O14 s(48.10%)p0.69(33.43%)d0.38(18.47%) 0.000284578 - 1.283048898
268 RY*(5)O14 s(6.62%)p2.24(14.83%)d11.86(78.54%) 0.000176064 - 2.094437211
269 RY*(6)O14 s(0.01%)p99.99(9.99%)d99.99(90.00%) 0.000134792 - 1.706457650
270 RY*(7)O14 s(4.57%)p6.60(30.16%)d14.29(65.27%) 0.000127328 - 2.275059698
271 RY*(8)O14 s(4.67%)p17.58(82.10%)d2.83(13.23%) 0.000071036 - 1.882902773
272 RY*(9)O14 s(0.20%)p99.99(69.60%)d99.99(30.20%) 0.000026519 - 1.765439260
273 RY*(10)O14 s(12.79%)p6.37(81.50%)d0.45(5.71%) 0.000032852 - 2.040976873
274 RY*(11)O14 s(5.32%)p2.99(15.91%)d14.80(78.77%) 0.000028730 - 2.304314657
275 RY*(12)O14 s(0.05%)p99.99(99.27%)d15.04(0.68%) 0.000000159 - 4.961053364
276 RY*(13)O14 s(99.86%)p0.00(0.10%)d0.00(0.04%) 0.000000017 - 49.534647206
277 RY*(14)O14 s(0.02%)p91.24(1.70%)d99.99(98.28%) 0.000001320 - 6.114954706
278 RY*(15)O14 s(4.04%)p19.12(77.24%)d4.63(18.72%) 0.000003271 - 3.424463745
279 RY*(16)O14 s(0.00%)p1.00(0.10%)d99.99(99.90%) 0.000000083 - 6.596262634
280 RY*(17)O14 s(0.15%)p95.72(14.44%)d99.99(85.41%) 0.000001220 - 1.557094378
281 RY*(18)O14 s(0.15%)p69.50(10.22%)d99.99(89.63%) 0.000000658 - 6.202649325
282 RY*(19)O14 s(0.04%)p99.99(98.82%)d26.76(1.14%) 0.000001187 - 5.140172725
283 RY*(20)O14 s(0.16%)p5.16(0.80%)d99.99(99.04%) 0.000000312 - 6.877646815
284 RY*(21)O14 s(76.94%)p0.07(5.09%)d0.23(17.97%) 0.000003954 - 1.310765642
285 RY*(22)O14 s(0.28%)p7.98(2.27%)d99.99(97.45%) 0.000000161 - 6.651945665
286 RY*(1)H15 s(97.93%)p0.02(2.07%) 0.001148529 - 0.933570684
287 RY*(2)H15 s(61.46%)p0.63(38.54%) 0.000247318 - 2.061914220
288 RY*(3)H15 s(6.57%)p14.21(93.43%) 0.000123498 - 2.156935578
289 RY*(4)H15 s(31.88%)p2.14(68.12%) 0.000069240 - 2.048978659
290 RY*(5)H15 s(2.18%)p44.88(97.82%) 0.000035499 - 2.853468587
291 RY*(1)H16 s(98.81%)p0.01(1.19%) 0.001296031 - 0.943644301
292 RY*(2)H16 s(42.36%)p1.36(57.64%) 0.000243611 - 2.091093549
293 RY*(3)H16 s(30.93%)p2.23(69.07%) 0.000158159 - 2.163963139
294 RY*(4)H16 s(21.42%)p3.67(78.58%) 0.000085473 - 2.218228507
295 RY*(5)H16 s(6.50%)p14.38(93.50%) 0.000036261 - 2.598913322
296 RY*(1)H17 s(98.43%)p0.02(1.57%) 0.001194887 - 0.836461333
297 RY*(2)H17 s(6.01%)p15.64(93.99%) 0.000188773 - 2.151246474
298 RY*(3)H17 s(43.56%)p1.30(56.44%) 0.000167056 - 2.048293719
299 RY*(4)H17 s(43.69%)p1.29(56.31%) 0.000065305 - 2.417075364
300 RY*(5)H17 s(8.34%)p10.99(91.66%) 0.000040276 - 2.538601143
301 RY*(1)H18 s(97.49%)p0.03(2.51%) 0.001081807 - 0.773637787
302 RY*(2)H18 s(32.57%)p2.07(67.43%) 0.000181203 - 2.147503682
303 RY*(3)H18 s(12.68%)p6.89(87.32%) 0.000151355 - 2.118539260
304 RY*(4)H18 s(54.54%)p0.83(45.46%) 0.000062019 - 2.139835267
305 RY*(5)H18 s(2.75%)p35.41(97.25%) 0.000034461 - 2.809620126
306 RY*(1)O19 s(1.36%)p71.52(97.36%)d0.94(1.28%) 0.005125486 - 0.757498794
307 RY*(2)O19 s(61.04%)p0.58(35.19%)d0.06(3.77%) 0.000729705 - 1.019525399
308 RY*(3)O19 s(0.37%)p99.99(94.71%)d13.19(4.91%) 0.000734135 - 0.600601336
309 RY*(4)O19 s(16.74%)p3.34(55.83%)d1.64(27.43%) 0.000277026 - 1.403552390
310 RY*(5)O19 s(10.85%)p3.69(40.06%)d4.52(49.08%) 0.000116549 - 1.617594840
311 RY*(6)O19 s(7.79%)p2.54(19.76%)d9.30(72.45%) 0.000092173 - 2.285832546
312 RY*(7)O19 s(0.04%)p99.99(20.06%)d99.99(79.90%) 0.000050482 - 1.701702327
313 RY*(8)O19 s(4.17%)p15.10(62.99%)d7.87(32.84%) 0.000049083 - 1.647623494
314 RY*(9)O19 s(4.26%)p19.25(81.98%)d3.23(13.76%) 0.000005704 - 5.016377049
315 RY*(10)O19 s(0.64%)p99.99(83.82%)d24.38(15.54%) 0.000012278 - 1.469091350
316 RY*(11)O19 s(2.95%)p3.25(9.61%)d29.61(87.44%) 0.000011177 - 2.116363395
317 RY*(12)O19 s(0.13%)p99.99(97.76%)d16.07(2.11%) 0.000000184 - 4.963296144
318 RY*(13)O19 s(99.88%)p0.00(0.08%)d0.00(0.04%) 0.000000024 - 49.551362200
319 RY*(14)O19 s(0.03%)p59.81(1.87%)d99.99(98.10%) 0.000000284 - 6.216034007
320 RY*(15)O19 s(79.19%)p0.12(9.54%)d0.14(11.27%) 0.000004277 - 1.184196877
321 RY*(16)O19 s(0.04%)p18.03(0.77%)d99.99(99.19%) 0.000000127 - 6.572226660
322 RY*(17)O19 s(0.55%)p12.75(7.07%)d99.99(92.38%) 0.000003059 - 1.654004689
323 RY*(18)O19 s(0.05%)p69.02(3.73%)d99.99(96.22%) 0.000000133 - 6.629495677
324 RY*(19)O19 s(9.40%)p8.36(78.63%)d1.27(11.97%) 0.000007835 - 1.246786182
325 RY*(20)O19 s(0.21%)p9.12(1.95%)d99.99(97.84%) 0.000000317 - 6.745113804
326 RY*(21)O19 s(0.29%)p99.99(97.34%)d8.21(2.37%) 0.000000633 - 5.079409230
327 RY*(22)O19 s(0.04%)p27.14(1.13%)d99.99(98.83%) 0.000000197 - 6.766409924
328 RY*(1)H20 s(98.14%)p0.02(1.86%) 0.001466962 - 0.917666389
329 RY*(2)H20 s(49.28%)p1.03(50.72%) 0.000121192 - 2.100677871
330 RY*(3)H20 s(6.77%)p13.78(93.23%) 0.000115944 - 1.947326414
331 RY*(4)H20 s(22.32%)p3.48(77.68%) 0.000080449 - 2.211777332
332 RY*(5)H20 s(23.51%)p3.25(76.49%) 0.000029389 - 2.315393038
333 RY*(1)H21 s(93.40%)p0.07(6.60%) 0.000842421 - 0.775264790
334 RY*(2)H21 s(11.61%)p7.62(88.39%) 0.000118819 - 1.930092370
335 RY*(3)H21 s(10.97%)p8.11(89.03%) 0.000116689 - 1.927789967
336 RY*(4)H21 s(78.17%)p0.28(21.83%) 0.000066047 - 2.248760061
337 RY*(5)H21 s(5.87%)p16.03(94.13%) 0.000023166 - 2.550743431
338 RY*(1)H22 s(96.06%)p0.04(3.94%) 0.000821994 - 0.696902163
339 RY*(2)H22 s(4.01%)p23.94(95.99%) 0.000121410 - 1.951481708
340 RY*(3)H22 s(18.89%)p4.29(81.11%) 0.000108054 - 1.975999081
341 RY*(4)H22 s(76.71%)p0.30(23.29%) 0.000066568 - 2.237219280
342 RY*(5)H22 s(4.36%)p21.96(95.64%) 0.000030221 - 2.601075520

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.989443665 - -0.650336878
2 BD(1)C1-H20 3, 4 1.988602250 - -0.517777837
3 BD(1)C1-H21 5, 6 1.967785634 - -0.519548814
4 BD(1)C1-H22 7, 8 1.975870036 - -0.521645741
5 BD(1)C2-C3 9, 10 1.984052787 - -0.644731092
6 BD(1)C2-O19 11, 12 1.996195418 - -1.096623135
7 BD(2)C2-O19 13, 14 1.983244260 - -0.387810949
8 BD(1)C3-C4 15, 16 1.981060708 - -0.629407686
9 BD(1)C3-H17 17, 18 1.956507100 - -0.505673830
10 BD(1)C3-H18 19, 20 1.964887714 - -0.510199021
11 BD(1)C4-C5 21, 22 1.977993560 - -0.652987192
12 BD(1)C4-H15 23, 24 1.968468377 - -0.508520119
13 BD(1)C4-H16 25, 26 1.958578258 - -0.504405236
14 BD(1)C5-O6 27, 28 1.992189680 - -0.925707387
15 BD(1)C5-O14 29, 30 1.996194895 - -1.096108742
16 BD(2)C5-O14 31, 32 1.990707174 - -0.394705348
17 BD(1)O6-C7 33, 34 1.988619308 - -0.812982250
18 BD(1)C7-C8 35, 36 1.991297780 - -0.640867682
19 BD(1)C7-H12 37, 38 1.985370556 - -0.522030502
20 BD(1)C7-H13 39, 40 1.985285216 - -0.522021893
21 BD(1)C8-H9 41, 42 1.981622866 - -0.510386500
22 BD(1)C8-H10 43, 44 1.987909842 - -0.509446901
23 BD(1)C8-H11 45, 46 1.987915863 - -0.509308670
24 CR(1)C1 47 1.999261903 - -10.039808102
25 CR(1)C2 48 1.999397754 - -10.145180309
26 CR(1)C3 49 1.999167466 - -10.047982574
27 CR(1)C4 50 1.999177458 - -10.049709838
28 CR(1)C5 51 1.999400089 - -10.187869032
29 CR(1)O6 52 1.999707514 - -18.967607052
30 CR(1)C7 53 1.999213357 - -10.108119284
31 CR(1)C8 54 1.999358103 - -10.032969271
32 CR(1)O14 55 1.999734009 - -18.846740022
33 CR(1)O19 56 1.999742905 - -18.850498334
34 LP(1)O6 57 1.966270826 - -0.578278280
35 LP(2)O6 58 1.795112324 - -0.332650677
36 LP(1)O14 59 1.978553422 - -0.702348790
37 LP(2)O14 60 1.854929725 - -0.272676893
38 LP(1)O19 61 1.977876285 - -0.693416054
39 LP(2)O19 62 1.891723030 - -0.273765484
40 RY*(1)C1 63 0.002677375 - 0.782974127
41 RY*(2)C1 64 0.001243679 - 0.771398093
42 RY*(3)C1 65 0.000409794 - 0.995933562
43 RY*(4)C1 66 0.000333520 - 0.892496626
44 RY*(5)C1 67 0.000211323 - 1.182575597
45 RY*(6)C1 68 0.000122672 - 0.858431969
46 RY*(7)C1 69 0.000076409 - 2.795547168
47 RY*(8)C1 70 0.000024671 - 0.749553247
48 RY*(9)C1 71 0.000020388 - 1.444431249
49 RY*(10)C1 72 0.000000041 - 23.036134047
50 RY*(11)C1 73 0.000000605 - 0.512227414
51 RY*(12)C1 74 0.000001823 - 3.090367306
52 RY*(13)C1 75 0.000006170 - 1.038867988
53 RY*(14)C1 76 0.000000223 - 3.358997487
54 RY*(15)C1 77 0.000007385 - 0.492662046
55 RY*(16)C1 78 0.000001051 - 2.541610761
56 RY*(17)C1 79 0.000002969 - 1.337444462
57 RY*(18)C1 80 0.000000872 - 3.031235454
58 RY*(19)C1 81 0.000001139 - 2.931042150
59 RY*(20)C1 82 0.000001195 - 3.257416214
60 RY*(21)C1 83 0.000002024 - 1.741254326
61 RY*(22)C1 84 0.000000858 - 2.946914602
62 RY*(1)C2 85 0.016842300 - 0.875380509
63 RY*(2)C2 86 0.004428986 - 1.580296363
64 RY*(3)C2 87 0.001837306 - 2.221268682
65 RY*(4)C2 88 0.001461133 - 1.480998859
66 RY*(5)C2 89 0.000944782 - 1.755080686
67 RY*(6)C2 90 0.000361375 - 1.970010052
68 RY*(7)C2 91 0.000271900 - 1.831356928
69 RY*(8)C2 92 0.000226619 - 1.775159374
70 RY*(9)C2 93 0.000094437 - 1.223168741
71 RY*(10)C2 94 0.000064052 - 7.132106004
72 RY*(11)C2 95 0.000026497 - 2.934270366
73 RY*(12)C2 96 0.000023690 - 1.448670277
74 RY*(13)C2 97 0.000006082 - 2.823958259
75 RY*(14)C2 98 0.000002788 - 2.947113142
76 RY*(15)C2 99 0.000002730 - 14.028926419
77 RY*(16)C2 100 0.000000975 - 2.661577494
78 RY*(17)C2 101 0.000007342 - 2.014692080
79 RY*(18)C2 102 0.000001332 - 2.624973641
80 RY*(19)C2 103 0.000005530 - 2.885644002
81 RY*(20)C2 104 0.000003058 - 2.926645614
82 RY*(21)C2 105 0.000001991 - 2.601841536
83 RY*(22)C2 106 0.000003297 - 2.903264084
84 RY*(1)C3 107 0.003498835 - 0.754153850
85 RY*(2)C3 108 0.002543839 - 0.915248608
86 RY*(3)C3 109 0.001585433 - 0.945436842
87 RY*(4)C3 110 0.000869425 - 1.085842708
88 RY*(5)C3 111 0.000477289 - 1.246865059
89 RY*(6)C3 112 0.000288250 - 1.549216651
90 RY*(7)C3 113 0.000256693 - 1.751071845
91 RY*(8)C3 114 0.000193221 - 2.423444383
92 RY*(9)C3 115 0.000152147 - 2.354871675
93 RY*(10)C3 116 0.000116666 - 1.530770199
94 RY*(11)C3 117 0.000092287 - 1.130647203
95 RY*(12)C3 118 0.000057691 - 1.783297830
96 RY*(13)C3 119 0.000036021 - 1.917922339
97 RY*(14)C3 120 0.000041785 - 2.232869652
98 RY*(15)C3 121 0.000006571 - 2.072054441
99 RY*(16)C3 122 0.000004734 - 2.263249258
100 RY*(17)C3 123 0.000011055 - 3.236157752
101 RY*(18)C3 124 0.000004502 - 2.801785205
102 RY*(19)C3 125 0.000001444 - 3.108107942
103 RY*(20)C3 126 0.000008302 - 1.424542269
104 RY*(21)C3 127 0.000000600 - 22.258397346
105 RY*(22)C3 128 0.000001667 - 3.303685930
106 RY*(1)C4 129 0.004698075 - 0.815733328
107 RY*(2)C4 130 0.003182276 - 0.876985468
108 RY*(3)C4 131 0.001802341 - 0.945213791
109 RY*(4)C4 132 0.000875736 - 1.220593952
110 RY*(5)C4 133 0.000467454 - 1.303298717
111 RY*(6)C4 134 0.000342800 - 1.104123234
112 RY*(7)C4 135 0.000280527 - 1.888032153
113 RY*(8)C4 136 0.000199176 - 2.105287584
114 RY*(9)C4 137 0.000172207 - 1.968906582
115 RY*(10)C4 138 0.000123329 - 2.122664267
116 RY*(11)C4 139 0.000092974 - 1.727082177
117 RY*(12)C4 140 0.000056575 - 1.185189914
118 RY*(13)C4 141 0.000063267 - 2.079070342
119 RY*(14)C4 142 0.000017813 - 1.670702127
120 RY*(15)C4 143 0.000022471 - 2.985114059
121 RY*(16)C4 144 0.000017317 - 3.282224972
122 RY*(17)C4 145 0.000017802 - 1.250412724
123 RY*(18)C4 146 0.000002202 - 3.237286941
124 RY*(19)C4 147 0.000000361 - 22.223862722
125 RY*(20)C4 148 0.000009522 - 2.057647418
126 RY*(21)C4 149 0.000003148 - 3.138868241
127 RY*(22)C4 150 0.000000614 - 3.350470054
128 RY*(1)C5 151 0.019269097 - 1.089209057
129 RY*(2)C5 152 0.005206436 - 1.601595467
130 RY*(3)C5 153 0.002575348 - 2.430921409
131 RY*(4)C5 154 0.002374522 - 2.880950146
132 RY*(5)C5 155 0.001091439 - 1.379485681
133 RY*(6)C5 156 0.000918541 - 2.465858760
134 RY*(7)C5 157 0.000653129 - 0.973877940
135 RY*(8)C5 158 0.000318952 - 1.315067436
136 RY*(9)C5 159 0.000177058 - 0.910185318
137 RY*(10)C5 160 0.000119247 - 1.292430762
138 RY*(11)C5 161 0.000097637 - 12.186098152
139 RY*(12)C5 162 0.000053126 - 2.415154455
140 RY*(13)C5 163 0.000044069 - 1.550669076
141 RY*(14)C5 164 0.000005884 - 3.101381575
142 RY*(15)C5 165 0.000003350 - 3.391833812
143 RY*(16)C5 166 0.000006840 - 3.014655520
144 RY*(17)C5 167 0.000009276 - 3.812470920
145 RY*(18)C5 168 0.000003426 - 2.930603764
146 RY*(19)C5 169 0.000008209 - 2.188660438
147 RY*(20)C5 170 0.000005697 - 3.449084185
148 RY*(21)C5 171 0.000005795 - 2.681115416
149 RY*(22)C5 172 0.000002787 - 8.752762940
150 RY*(1)O6 173 0.004786500 - 0.812517023
151 RY*(2)O6 174 0.002717089 - 0.823537232
152 RY*(3)O6 175 0.001698502 - 0.994847270
153 RY*(4)O6 176 0.001100153 - 1.665635602
154 RY*(5)O6 177 0.000659791 - 1.369933481
155 RY*(6)O6 178 0.000559699 - 1.474961240
156 RY*(7)O6 179 0.000269870 - 1.165607423
157 RY*(8)O6 180 0.000188516 - 2.555973394
158 RY*(9)O6 181 0.000096918 - 1.984277133
159 RY*(10)O6 182 0.000061133 - 6.388784808
160 RY*(11)O6 183 0.000060612 - 1.665004211
161 RY*(12)O6 184 0.000042547 - 1.943260224
162 RY*(13)O6 185 0.000031463 - 3.567246176
163 RY*(14)O6 186 0.000002600 - 6.894550816
164 RY*(15)O6 187 0.000000079 - 49.407221358
165 RY*(16)O6 188 0.000001085 - 4.277909237
166 RY*(17)O6 189 0.000000893 - 1.566459712
167 RY*(18)O6 190 0.000000240 - 6.681823732
168 RY*(19)O6 191 0.000000079 - 4.947162552
169 RY*(20)O6 192 0.000001788 - 5.983080663
170 RY*(21)O6 193 0.000005395 - 3.298383524
171 RY*(22)O6 194 0.000000266 - 6.827587008
172 RY*(1)C7 195 0.003966382 - 1.037145679
173 RY*(2)C7 196 0.001938847 - 1.037333543
174 RY*(3)C7 197 0.001809949 - 1.038350558
175 RY*(4)C7 198 0.001078388 - 1.472830842
176 RY*(5)C7 199 0.000785633 - 1.231808001
177 RY*(6)C7 200 0.000678753 - 1.566707097
178 RY*(7)C7 201 0.000325314 - 1.990333631
179 RY*(8)C7 202 0.000146743 - 1.697281606
180 RY*(9)C7 203 0.000148304 - 0.861343161
181 RY*(10)C7 204 0.000082743 - 0.957663282
182 RY*(11)C7 205 0.000034710 - 2.124324328
183 RY*(12)C7 206 0.000001242 - 2.799884117
184 RY*(13)C7 207 0.000001478 - 1.536947266
185 RY*(14)C7 208 0.000002442 - 3.192725444
186 RY*(15)C7 209 0.000002047 - 1.320023539
187 RY*(16)C7 210 0.000006907 - 2.374348976
188 RY*(17)C7 211 0.000008569 - 1.874591355
189 RY*(18)C7 212 0.000003615 - 2.729131466
190 RY*(19)C7 213 0.000010706 - 3.175272666
191 RY*(20)C7 214 0.000000319 - 22.134691376
192 RY*(21)C7 215 0.000002331 - 2.076907181
193 RY*(22)C7 216 0.000000802 - 3.373594169
194 RY*(1)C8 217 0.002255083 - 0.811375422
195 RY*(2)C8 218 0.000723319 - 0.998028196
196 RY*(3)C8 219 0.000471438 - 1.621620063
197 RY*(4)C8 220 0.000220595 - 0.751666348
198 RY*(5)C8 221 0.000110956 - 0.915311034
199 RY*(6)C8 222 0.000116092 - 1.449246777
200 RY*(7)C8 223 0.000034165 - 1.732837614
201 RY*(8)C8 224 0.000004213 - 0.693026299
202 RY*(9)C8 225 0.000010181 - 1.793556758
203 RY*(10)C8 226 0.000002921 - 1.564419547
204 RY*(11)C8 227 0.000005471 - 0.799464512
205 RY*(12)C8 228 0.000003258 - 3.088877384
206 RY*(13)C8 229 0.000003976 - 2.414263894
207 RY*(14)C8 230 0.000001265 - 3.255981576
208 RY*(15)C8 231 0.000006232 - 1.159756399
209 RY*(16)C8 232 0.000004825 - 2.628494606
210 RY*(17)C8 233 0.000008131 - 1.699169790
211 RY*(18)C8 234 0.000006129 - 2.534383523
212 RY*(19)C8 235 0.000000211 - 23.173047425
213 RY*(20)C8 236 0.000003626 - 2.274705666
214 RY*(21)C8 237 0.000005282 - 1.890617070
215 RY*(22)C8 238 0.000003651 - 2.721347054
216 RY*(1)H9 239 0.000544880 - 0.924279744
217 RY*(2)H9 240 0.000148663 - 1.935416732
218 RY*(3)H9 241 0.000100920 - 1.933847314
219 RY*(4)H9 242 0.000063743 - 2.085625281
220 RY*(5)H9 243 0.000012313 - 2.680804813
221 RY*(1)H10 244 0.000970850 - 0.938689099
222 RY*(2)H10 245 0.000188750 - 1.934238295
223 RY*(3)H10 246 0.000113482 - 2.015616521
224 RY*(4)H10 247 0.000073047 - 2.040740904
225 RY*(5)H10 248 0.000042238 - 2.667594216
226 RY*(1)H11 249 0.000963129 - 0.955106716
227 RY*(2)H11 250 0.000186011 - 1.938606630
228 RY*(3)H11 251 0.000113730 - 2.015937737
229 RY*(4)H11 252 0.000073128 - 2.054781797
230 RY*(5)H11 253 0.000041344 - 2.632630943
231 RY*(1)H12 254 0.001298706 - 0.733760500
232 RY*(2)H12 255 0.000296521 - 2.141894181
233 RY*(3)H12 256 0.000071841 - 2.314728971
234 RY*(4)H12 257 0.000076113 - 2.149649499
235 RY*(5)H12 258 0.000040326 - 2.768367489
236 RY*(1)H13 259 0.001287944 - 0.740792672
237 RY*(2)H13 260 0.000299114 - 2.138011645
238 RY*(3)H13 261 0.000082370 - 2.130949151
239 RY*(4)H13 262 0.000066560 - 2.373817369
240 RY*(5)H13 263 0.000039294 - 2.729247538
241 RY*(1)O14 264 0.002484772 - 0.974562350
242 RY*(2)O14 265 0.001370950 - 0.616407599
243 RY*(3)O14 266 0.000548195 - 1.697144638
244 RY*(4)O14 267 0.000284578 - 1.283048898
245 RY*(5)O14 268 0.000176064 - 2.094437211
246 RY*(6)O14 269 0.000134792 - 1.706457650
247 RY*(7)O14 270 0.000127328 - 2.275059698
248 RY*(8)O14 271 0.000071036 - 1.882902773
249 RY*(9)O14 272 0.000026519 - 1.765439260
250 RY*(10)O14 273 0.000032852 - 2.040976873
251 RY*(11)O14 274 0.000028730 - 2.304314657
252 RY*(12)O14 275 0.000000159 - 4.961053364
253 RY*(13)O14 276 0.000000017 - 49.534647206
254 RY*(14)O14 277 0.000001320 - 6.114954706
255 RY*(15)O14 278 0.000003271 - 3.424463745
256 RY*(16)O14 279 0.000000083 - 6.596262634
257 RY*(17)O14 280 0.000001220 - 1.557094378
258 RY*(18)O14 281 0.000000658 - 6.202649325
259 RY*(19)O14 282 0.000001187 - 5.140172725
260 RY*(20)O14 283 0.000000312 - 6.877646815
261 RY*(21)O14 284 0.000003954 - 1.310765642
262 RY*(22)O14 285 0.000000161 - 6.651945665
263 RY*(1)H15 286 0.001148529 - 0.933570684
264 RY*(2)H15 287 0.000247318 - 2.061914220
265 RY*(3)H15 288 0.000123498 - 2.156935578
266 RY*(4)H15 289 0.000069240 - 2.048978659
267 RY*(5)H15 290 0.000035499 - 2.853468587
268 RY*(1)H16 291 0.001296031 - 0.943644301
269 RY*(2)H16 292 0.000243611 - 2.091093549
270 RY*(3)H16 293 0.000158159 - 2.163963139
271 RY*(4)H16 294 0.000085473 - 2.218228507
272 RY*(5)H16 295 0.000036261 - 2.598913322
273 RY*(1)H17 296 0.001194887 - 0.836461333
274 RY*(2)H17 297 0.000188773 - 2.151246474
275 RY*(3)H17 298 0.000167056 - 2.048293719
276 RY*(4)H17 299 0.000065305 - 2.417075364
277 RY*(5)H17 300 0.000040276 - 2.538601143
278 RY*(1)H18 301 0.001081807 - 0.773637787
279 RY*(2)H18 302 0.000181203 - 2.147503682
280 RY*(3)H18 303 0.000151355 - 2.118539260
281 RY*(4)H18 304 0.000062019 - 2.139835267
282 RY*(5)H18 305 0.000034461 - 2.809620126
283 RY*(1)O19 306 0.005125486 - 0.757498794
284 RY*(2)O19 307 0.000729705 - 1.019525399
285 RY*(3)O19 308 0.000734135 - 0.600601336
286 RY*(4)O19 309 0.000277026 - 1.403552390
287 RY*(5)O19 310 0.000116549 - 1.617594840
288 RY*(6)O19 311 0.000092173 - 2.285832546
289 RY*(7)O19 312 0.000050482 - 1.701702327
290 RY*(8)O19 313 0.000049083 - 1.647623494
291 RY*(9)O19 314 0.000005704 - 5.016377049
292 RY*(10)O19 315 0.000012278 - 1.469091350
293 RY*(11)O19 316 0.000011177 - 2.116363395
294 RY*(12)O19 317 0.000000184 - 4.963296144
295 RY*(13)O19 318 0.000000024 - 49.551362200
296 RY*(14)O19 319 0.000000284 - 6.216034007
297 RY*(15)O19 320 0.000004277 - 1.184196877
298 RY*(16)O19 321 0.000000127 - 6.572226660
299 RY*(17)O19 322 0.000003059 - 1.654004689
300 RY*(18)O19 323 0.000000133 - 6.629495677
301 RY*(19)O19 324 0.000007835 - 1.246786182
302 RY*(20)O19 325 0.000000317 - 6.745113804
303 RY*(21)O19 326 0.000000633 - 5.079409230
304 RY*(22)O19 327 0.000000197 - 6.766409924
305 RY*(1)H20 328 0.001466962 - 0.917666389
306 RY*(2)H20 329 0.000121192 - 2.100677871
307 RY*(3)H20 330 0.000115944 - 1.947326414
308 RY*(4)H20 331 0.000080449 - 2.211777332
309 RY*(5)H20 332 0.000029389 - 2.315393038
310 RY*(1)H21 333 0.000842421 - 0.775264790
311 RY*(2)H21 334 0.000118819 - 1.930092370
312 RY*(3)H21 335 0.000116689 - 1.927789967
313 RY*(4)H21 336 0.000066047 - 2.248760061
314 RY*(5)H21 337 0.000023166 - 2.550743431
315 RY*(1)H22 338 0.000821994 - 0.696902163
316 RY*(2)H22 339 0.000121410 - 1.951481708
317 RY*(3)H22 340 0.000108054 - 1.975999081
318 RY*(4)H22 341 0.000066568 - 2.237219280
319 RY*(5)H22 342 0.000030221 - 2.601075520
320 BD*(1)C1-C2 0.055483469 - 0.375983601
321 BD*(1)C1-H20 0.004237200 - 0.394293108
322 BD*(1)C1-H21 0.005415151 - 0.372092500
323 BD*(1)C1-H22 0.005623528 - 0.377191522
324 BD*(1)C2-C3 0.063751085 - 0.385418593
325 BD*(1)C2-O19 0.015347513 - 0.614572062
326 BD*(2)C2-O19 0.094746959 - 0.009757742
327 BD*(1)C3-C4 0.010031845 - 0.379963757
328 BD*(1)C3-H17 0.013348143 - 0.381498766
329 BD*(1)C3-H18 0.013246666 - 0.378619381
330 BD*(1)C4-C5 0.057990177 - 0.377976793
331 BD*(1)C4-H15 0.012084459 - 0.390499551
332 BD*(1)C4-H16 0.013135417 - 0.388394183
333 BD*(1)C5-O6 0.099717280 - 0.362252541
334 BD*(1)C5-O14 0.023686169 - 0.609501157
335 BD*(2)C5-O14 0.224587021 - 0.002063280
336 BD*(1)O6-C7 0.034498660 - 0.243873175
337 BD*(1)C7-C8 0.007086832 - 0.381350319
338 BD*(1)C7-H12 0.020694489 - 0.381944222
339 BD*(1)C7-H13 0.020714389 - 0.382027291
340 BD*(1)C8-H9 0.004267873 - 0.386020491
341 BD*(1)C8-H10 0.008349568 - 0.390931629
342 BD*(1)C8-H11 0.008339687 - 0.391320683

Quote

EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983