WebMO Job Summary

122951: C9H10O2 ethyl benzoate, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C9H10O2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -499.600272654 Hartree
Dipole Moment 2.0900 Debye
Server class (123735)
CPU time 328.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.7744295 0.09254500659
b 0.6061418 0.02021871411
c 0.5005611 0.01669692104

Partial Charges

Atom Symbol Charge
1 C 0.144734  
2 C -0.503633  
3 H 0.129201  
4 H 0.125729  
5 H 0.125729  
6 O -0.477566  
7 C 0.086491  
8 C 1.167943  
9 C -0.323048  
10 C -0.174965  
11 C -0.056013  
12 C -0.231198  
13 C -0.313325  
14 H 0.114373  
15 H 0.087853  
16 H 0.089159  
17 H 0.089394  
18 H 0.122007  
19 O -0.467295  
20 H 0.132215  
21 H 0.132215  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.17022
2 - 2 - -19.11033
3 - 2 - -10.30289
4 - 2 - -10.23166
5 - 2 - -10.19461
6 - 2 - -10.18859
7 - 2 - -10.18765
8 - 2 - -10.18524
9 - 2 - -10.18509
10 - 2 - -10.18438
11 - 2 - -10.173
12 - 2 - -1.10998
13 - 2 - -1.02222
14 - 2 - -0.87381
15 - 2 - -0.79373
16 - 2 - -0.76508
17 - 2 - -0.76064
18 - 2 - -0.67065
19 - 2 - -0.62636
20 - 2 - -0.61473
21 - 2 - -0.57516
22 - 2 - -0.54675
23 - 2 - -0.50026
24 - 2 - -0.49801
25 - 2 - -0.47773
26 - 2 - -0.45963
27 - 2 - -0.45311
28 - 2 - -0.43613
29 - 2 - -0.43482
30 - 2 - -0.41261
31 - 2 - -0.40341
32 - 2 - -0.38416
33 - 2 - -0.37104
34 - 2 - -0.36555
35 - 2 - -0.36403
36 - 2 - -0.35373
37 - 2 - -0.31113
38 - 2 - -0.28437
39 - 2 - -0.26974
40 - 2 - -0.26844
41 - 0 - -0.05758
42 - 0 - -0.02373
43 - 0 - -0.00048
44 - 0 - 0.00827
45 - 0 - 0.02223
46 - 0 - 0.03048
47 - 0 - 0.03241
48 - 0 - 0.03415
49 - 0 - 0.04389
50 - 0 - 0.04793
51 - 0 - 0.05499
52 - 0 - 0.05796
53 - 0 - 0.06378
54 - 0 - 0.07049
55 - 0 - 0.08096
56 - 0 - 0.08118
57 - 0 - 0.08418
58 - 0 - 0.08945
59 - 0 - 0.09957
60 - 0 - 0.1115
61 - 0 - 0.1231
62 - 0 - 0.12748
63 - 0 - 0.13458
64 - 0 - 0.13975
65 - 0 - 0.14015
66 - 0 - 0.14484
67 - 0 - 0.14798
68 - 0 - 0.15631
69 - 0 - 0.15906
70 - 0 - 0.16691
71 - 0 - 0.1741
72 - 0 - 0.1786
73 - 0 - 0.17949
74 - 0 - 0.19112
75 - 0 - 0.19598
76 - 0 - 0.19688
77 - 0 - 0.20091
78 - 0 - 0.20377
79 - 0 - 0.20523
80 - 0 - 0.20944
81 - 0 - 0.21713
82 - 0 - 0.22256
83 - 0 - 0.23077
84 - 0 - 0.232
85 - 0 - 0.23489
86 - 0 - 0.24695
87 - 0 - 0.25037
88 - 0 - 0.26524
89 - 0 - 0.26912
90 - 0 - 0.27472
91 - 0 - 0.27508
92 - 0 - 0.27784
93 - 0 - 0.2891
94 - 0 - 0.29549
95 - 0 - 0.30647
96 - 0 - 0.30767
97 - 0 - 0.31244
98 - 0 - 0.32236
99 - 0 - 0.33019
100 - 0 - 0.34047
101 - 0 - 0.35392
102 - 0 - 0.37088
103 - 0 - 0.37686
104 - 0 - 0.39435
105 - 0 - 0.40055
106 - 0 - 0.44323
107 - 0 - 0.44747
108 - 0 - 0.45521
109 - 0 - 0.45565
110 - 0 - 0.47798
111 - 0 - 0.49461
112 - 0 - 0.495
113 - 0 - 0.49997
114 - 0 - 0.50606
115 - 0 - 0.51604
116 - 0 - 0.52192
117 - 0 - 0.52517
118 - 0 - 0.53033
119 - 0 - 0.53644
120 - 0 - 0.55159
121 - 0 - 0.56031
122 - 0 - 0.57252
123 - 0 - 0.57991
124 - 0 - 0.5842
125 - 0 - 0.59824
126 - 0 - 0.6045
127 - 0 - 0.60556
128 - 0 - 0.61597
129 - 0 - 0.62079
130 - 0 - 0.62672
131 - 0 - 0.64067
132 - 0 - 0.6465
133 - 0 - 0.65544
134 - 0 - 0.66215
135 - 0 - 0.66887
136 - 0 - 0.67675
137 - 0 - 0.68537
138 - 0 - 0.704
139 - 0 - 0.71259
140 - 0 - 0.71545
141 - 0 - 0.72167
142 - 0 - 0.73275
143 - 0 - 0.75624
144 - 0 - 0.75646
145 - 0 - 0.765
146 - 0 - 0.77787
147 - 0 - 0.79602
148 - 0 - 0.79887
149 - 0 - 0.80047
150 - 0 - 0.81097
151 - 0 - 0.82465
152 - 0 - 0.82919
153 - 0 - 0.83516
154 - 0 - 0.83927
155 - 0 - 0.8621
156 - 0 - 0.87431
157 - 0 - 0.89933
158 - 0 - 0.9016
159 - 0 - 0.92504
160 - 0 - 0.93444
161 - 0 - 0.94051
162 - 0 - 0.9734
163 - 0 - 0.99394
164 - 0 - 1.01188
165 - 0 - 1.01281
166 - 0 - 1.04705
167 - 0 - 1.04871
168 - 0 - 1.0811
169 - 0 - 1.11763
170 - 0 - 1.12143
171 - 0 - 1.12848
172 - 0 - 1.13239
173 - 0 - 1.15666
174 - 0 - 1.16416
175 - 0 - 1.17154
176 - 0 - 1.18291
177 - 0 - 1.20487
178 - 0 - 1.2117
179 - 0 - 1.22254
180 - 0 - 1.22514
181 - 0 - 1.24549
182 - 0 - 1.26112
183 - 0 - 1.27698
184 - 0 - 1.2792
185 - 0 - 1.30281
186 - 0 - 1.32688
187 - 0 - 1.32801
188 - 0 - 1.33165
189 - 0 - 1.33928
190 - 0 - 1.34692
191 - 0 - 1.36063
192 - 0 - 1.38721
193 - 0 - 1.44339
194 - 0 - 1.44867
195 - 0 - 1.47
196 - 0 - 1.48021
197 - 0 - 1.50098
198 - 0 - 1.515
199 - 0 - 1.53173
200 - 0 - 1.55056
201 - 0 - 1.56483
202 - 0 - 1.57689
203 - 0 - 1.57865
204 - 0 - 1.61031
205 - 0 - 1.63736
206 - 0 - 1.65172
207 - 0 - 1.67476
208 - 0 - 1.71494
209 - 0 - 1.71846
210 - 0 - 1.74451
211 - 0 - 1.75833
212 - 0 - 1.77682
213 - 0 - 1.78384
214 - 0 - 1.79654
215 - 0 - 1.81783
216 - 0 - 1.87168
217 - 0 - 1.88756
218 - 0 - 1.91432
219 - 0 - 1.95879
220 - 0 - 1.98048
221 - 0 - 2.01791
222 - 0 - 2.04641
223 - 0 - 2.11384
224 - 0 - 2.13377
225 - 0 - 2.14123
226 - 0 - 2.18069
227 - 0 - 2.19614
228 - 0 - 2.20811
229 - 0 - 2.21574
230 - 0 - 2.22962
231 - 0 - 2.29435
232 - 0 - 2.3094
233 - 0 - 2.33254
234 - 0 - 2.33786
235 - 0 - 2.36972
236 - 0 - 2.38488
237 - 0 - 2.39589
238 - 0 - 2.46843
239 - 0 - 2.488
240 - 0 - 2.5354
241 - 0 - 2.56911
242 - 0 - 2.59582
243 - 0 - 2.63653
244 - 0 - 2.65565
245 - 0 - 2.66082
246 - 0 - 2.66471
247 - 0 - 2.67324
248 - 0 - 2.69315
249 - 0 - 2.71942
250 - 0 - 2.72832
251 - 0 - 2.74543
252 - 0 - 2.75892
253 - 0 - 2.76595
254 - 0 - 2.77489
255 - 0 - 2.79912
256 - 0 - 2.81399
257 - 0 - 2.83081
258 - 0 - 2.83419
259 - 0 - 2.85844
260 - 0 - 2.88997
261 - 0 - 2.90704
262 - 0 - 2.93486
263 - 0 - 2.98152
264 - 0 - 3.07908
265 - 0 - 3.08595
266 - 0 - 3.10259
267 - 0 - 3.11684
268 - 0 - 3.12235
269 - 0 - 3.14186
270 - 0 - 3.17893
271 - 0 - 3.19647
272 - 0 - 3.20617
273 - 0 - 3.23583
274 - 0 - 3.25795
275 - 0 - 3.28558
276 - 0 - 3.28698
277 - 0 - 3.28793
278 - 0 - 3.30007
279 - 0 - 3.30171
280 - 0 - 3.33574
281 - 0 - 3.35357
282 - 0 - 3.36918
283 - 0 - 3.392
284 - 0 - 3.39494
285 - 0 - 3.41846
286 - 0 - 3.42992
287 - 0 - 3.43094
288 - 0 - 3.43475
289 - 0 - 3.45397
290 - 0 - 3.4579
291 - 0 - 3.49211
292 - 0 - 3.53798
293 - 0 - 3.54546
294 - 0 - 3.55368
295 - 0 - 3.56381
296 - 0 - 3.56941
297 - 0 - 3.58985
298 - 0 - 3.59174
299 - 0 - 3.61649
300 - 0 - 3.62346
301 - 0 - 3.63874
302 - 0 - 3.65737
303 - 0 - 3.6999
304 - 0 - 3.73133
305 - 0 - 3.74876
306 - 0 - 3.7599
307 - 0 - 3.76422
308 - 0 - 3.79833
309 - 0 - 3.86195
310 - 0 - 3.87432
311 - 0 - 3.8992
312 - 0 - 3.90528
313 - 0 - 3.93753
314 - 0 - 3.95177
315 - 0 - 3.97209
316 - 0 - 4.02848
317 - 0 - 4.07332
318 - 0 - 4.10118
319 - 0 - 4.15941
320 - 0 - 4.19665
321 - 0 - 4.20163
322 - 0 - 4.22472
323 - 0 - 4.23123
324 - 0 - 4.50233
325 - 0 - 4.5303
326 - 0 - 4.56112
327 - 0 - 4.64768
328 - 0 - 4.8231
329 - 0 - 4.88025
330 - 0 - 5.00224
331 - 0 - 5.07362
332 - 0 - 5.29701
333 - 0 - 5.34064
334 - 0 - 5.45666
335 - 0 - 5.8655
336 - 0 - 6.13459
337 - 0 - 6.77675
338 - 0 - 6.91002
339 - 0 - 6.94272
340 - 0 - 7.01456
341 - 0 - 7.06539
342 - 0 - 7.1215
343 - 0 - 7.23839
344 - 0 - 7.29083
345 - 0 - 7.4785
346 - 0 - 7.53803
347 - 0 - 23.68831
348 - 0 - 23.9213
349 - 0 - 23.96483
350 - 0 - 24.00223
351 - 0 - 24.02761
352 - 0 - 24.06372
353 - 0 - 24.14255
354 - 0 - 24.14472
355 - 0 - 24.23969
356 - 0 - 50.01918
357 - 0 - 50.07197
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.03263  
2 C -0.58907  
3 H 0.20731  
4 H 0.20365  
5 H 0.20365  
6 O -0.57366  
7 C 0.81435  
8 C -0.15933  
9 C -0.15437  
10 C -0.20548  
11 C -0.18003  
12 C -0.20645  
13 C -0.16313  
14 H 0.22305  
15 H 0.20755  
16 H 0.20637  
17 H 0.20841  
18 H 0.22987  
19 O -0.61201  
20 H 0.18597  
21 H 0.18597  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999214966 - -10.106576242
2 C1 Val(2S) 1.024557126 - -0.260238676
3 C1 Ryd(3S) 0.003994639 - 0.958644836
4 C1 Ryd(4S) 0.000122242 - 1.691358163
5 C1 Ryd(5S) 0.000003812 - 22.534122979
6 C1 Val(2p) 1.000790550 - -0.099043158
7 C1 Ryd(4p) 0.002385336 - 0.673169867
8 C1 Ryd(3p) 0.000271445 - 0.513480866
9 C1 Ryd(5p) 0.000163200 - 2.863259967
10 C1 Val(2p) 0.794524296 - -0.084427934
11 C1 Ryd(4p) 0.002334499 - 0.867924937
12 C1 Ryd(3p) 0.000491736 - 0.452621233
13 C1 Ryd(5p) 0.000177261 - 2.847484767
14 C1 Val(2p) 1.194532730 - -0.107457560
15 C1 Ryd(4p) 0.001714977 - 0.693543278
16 C1 Ryd(3p) 0.000366620 - 0.448122503
17 C1 Ryd(5p) 0.000126704 - 2.848756339
18 C1 Ryd(3d) 0.001536422 - 2.251370134
19 C1 Ryd(4d) 0.000176888 - 3.220959862
20 C1 Ryd(3d) 0.001645923 - 1.994935751
21 C1 Ryd(4d) 0.000073548 - 2.922983732
22 C1 Ryd(3d) 0.000515711 - 1.746330970
23 C1 Ryd(4d) 0.000121483 - 2.463874458
24 C1 Ryd(3d) 0.000779687 - 1.930339504
25 C1 Ryd(4d) 0.000193922 - 2.892049077
26 C1 Ryd(3d) 0.001682084 - 2.025617870
27 C1 Ryd(4d) 0.000133808 - 2.958072213
28 C2 Cor(1S) 1.999359207 - -10.032590183
29 C2 Val(2S) 1.095104761 - -0.268099045
30 C2 Ryd(3S) 0.000970470 - 0.802220964
31 C2 Ryd(4S) 0.000167572 - 0.926481736
32 C2 Ryd(5S) 0.000000617 - 23.082513366
33 C2 Val(2p) 1.156490746 - -0.101950363
34 C2 Ryd(4p) 0.001192106 - 0.593918408
35 C2 Ryd(3p) 0.000145308 - 0.218381028
36 C2 Ryd(5p) 0.000069886 - 3.116515861
37 C2 Val(2p) 1.116072732 - -0.104116979
38 C2 Ryd(4p) 0.001627670 - 0.653103134
39 C2 Ryd(3p) 0.000177016 - 0.307083750
40 C2 Ryd(5p) 0.000082304 - 3.105971197
41 C2 Val(2p) 1.211755010 - -0.102996968
42 C2 Ryd(4p) 0.000729654 - 0.576828220
43 C2 Ryd(3p) 0.000078145 - 0.214047253
44 C2 Ryd(5p) 0.000022610 - 3.129921221
45 C2 Ryd(3d) 0.001557289 - 2.029444098
46 C2 Ryd(4d) 0.000053087 - 3.023327801
47 C2 Ryd(3d) 0.001578337 - 1.910532872
48 C2 Ryd(4d) 0.000028409 - 2.946886697
49 C2 Ryd(3d) 0.000068936 - 1.609256000
50 C2 Ryd(4d) 0.000055175 - 2.611427717
51 C2 Ryd(3d) 0.000246733 - 1.712702850
52 C2 Ryd(4d) 0.000066237 - 2.721707101
53 C2 Ryd(3d) 0.001342195 - 1.863450930
54 C2 Ryd(4d) 0.000028656 - 2.895969331
55 H3 Val(1S) 0.791602583 - 0.020502169
56 H3 Ryd(2S) 0.000495146 - 0.728334673
57 H3 Ryd(3S) 0.000097196 - 2.024033898
58 H3 Ryd(2p) 0.000146385 - 2.241283756
59 H3 Ryd(2p) 0.000247315 - 2.645668985
60 H3 Ryd(2p) 0.000101464 - 1.934729305
61 H4 Val(1S) 0.794775151 - 0.026921777
62 H4 Ryd(2S) 0.000921067 - 0.928915377
63 H4 Ryd(3S) 0.000168506 - 1.857063548
64 H4 Ryd(2p) 0.000162508 - 2.275122683
65 H4 Ryd(2p) 0.000119367 - 2.042772058
66 H4 Ryd(2p) 0.000201949 - 2.510680456
67 H5 Val(1S) 0.794775151 - 0.026921777
68 H5 Ryd(2S) 0.000921067 - 0.928915377
69 H5 Ryd(3S) 0.000168506 - 1.857063548
70 H5 Ryd(2p) 0.000162508 - 2.275122683
71 H5 Ryd(2p) 0.000119367 - 2.042772058
72 H5 Ryd(2p) 0.000201949 - 2.510680456
73 O6 Cor(1S) 1.999710666 - -18.966926293
74 O6 Val(2S) 1.624600038 - -0.894500946
75 O6 Ryd(3S) 0.003594646 - 1.112467445
76 O6 Ryd(4S) 0.000124818 - 1.347216695
77 O6 Ryd(5S) 0.000000885 - 49.451356542
78 O6 Val(2p) 1.742135206 - -0.348671911
79 O6 Ryd(3p) 0.002768324 - 0.835938849
80 O6 Ryd(4p) 0.000783689 - 0.969855935
81 O6 Ryd(5p) 0.000092881 - 5.045940223
82 O6 Val(2p) 1.388158995 - -0.325799060
83 O6 Ryd(4p) 0.002312337 - 1.324113466
84 O6 Ryd(3p) 0.000789435 - 1.185800979
85 O6 Ryd(5p) 0.000085585 - 4.965491787
86 O6 Val(2p) 1.793496834 - -0.329429861
87 O6 Ryd(3p) 0.002473873 - 0.550256251
88 O6 Ryd(4p) 0.000583595 - 0.823253928
89 O6 Ryd(5p) 0.000002054 - 4.928237324
90 O6 Ryd(3d) 0.004168933 - 2.280738915
91 O6 Ryd(4d) 0.000047753 - 7.164246056
92 O6 Ryd(3d) 0.002478363 - 1.631245005
93 O6 Ryd(4d) 0.000011624 - 6.832703945
94 O6 Ryd(3d) 0.000564240 - 1.646724843
95 O6 Ryd(4d) 0.000071803 - 6.849756941
96 O6 Ryd(3d) 0.002457239 - 1.876555778
97 O6 Ryd(4d) 0.000084322 - 7.014437181
98 O6 Ryd(3d) 0.002053838 - 1.804900641
99 O6 Ryd(4d) 0.000004583 - 6.902974483
100 C7 Cor(1S) 1.999262952 - -10.183290066
101 C7 Val(2S) 0.755286640 - -0.127326591
102 C7 Ryd(3S) 0.002980895 - 1.188239414
103 C7 Ryd(4S) 0.000075641 - 5.026584102
104 C7 Ryd(5S) 0.000047159 - 17.571324255
105 C7 Val(2p) 0.799982931 - -0.013957607
106 C7 Ryd(4p) 0.019073203 - 1.315846233
107 C7 Ryd(3p) 0.000194781 - 0.508907705
108 C7 Ryd(5p) 0.000161023 - 2.533718388
109 C7 Val(2p) 0.825758086 - -0.040800712
110 C7 Ryd(4p) 0.006100476 - 1.550276639
111 C7 Ryd(3p) 0.000283933 - 0.644843639
112 C7 Ryd(5p) 0.000214761 - 2.309536342
113 C7 Val(2p) 0.767708534 - -0.128870344
114 C7 Ryd(4p) 0.000550841 - 0.803892269
115 C7 Ryd(3p) 0.000622183 - 0.458003069
116 C7 Ryd(5p) 0.000193636 - 2.440751769
117 C7 Ryd(4d) 0.002400131 - 3.523999018
118 C7 Ryd(3d) 0.000082697 - 3.316706874
119 C7 Ryd(4d) 0.001676281 - 2.812853752
120 C7 Ryd(3d) 0.000061713 - 2.559915022
121 C7 Ryd(4d) 0.001074783 - 2.633482898
122 C7 Ryd(3d) 0.000127608 - 2.487645885
123 C7 Ryd(3d) 0.001099355 - 3.601410841
124 C7 Ryd(4d) 0.000122363 - 3.636875885
125 C7 Ryd(3d) 0.000315935 - 2.918719503
126 C7 Ryd(4d) 0.000193717 - 3.047081550
127 C8 Cor(1S) 1.998891113 - -10.049840497
128 C8 Val(2S) 0.908583116 - -0.155538110
129 C8 Ryd(3S) 0.001157377 - 1.167155483
130 C8 Ryd(4S) 0.000066149 - 1.874205936
131 C8 Ryd(5S) 0.000005581 - 20.740096889
132 C8 Val(2p) 1.096037464 - -0.077745254
133 C8 Ryd(4p) 0.006031302 - 1.360306420
134 C8 Ryd(3p) 0.000142682 - 0.586081412
135 C8 Ryd(5p) 0.000162280 - 3.556587392
136 C8 Val(2p) 1.086197500 - -0.081301638
137 C8 Ryd(4p) 0.006407887 - 1.333082936
138 C8 Ryd(3p) 0.000146478 - 0.781278665
139 C8 Ryd(5p) 0.000164389 - 3.539877611
140 C8 Val(2p) 1.048361375 - -0.120322902
141 C8 Ryd(4p) 0.000755097 - 0.589817645
142 C8 Ryd(3p) 0.000232278 - 0.366513059
143 C8 Ryd(5p) 0.000017666 - 2.775392548
144 C8 Ryd(3d) 0.001055548 - 2.322462859
145 C8 Ryd(4d) 0.000753496 - 3.733304819
146 C8 Ryd(3d) 0.000298752 - 1.122515296
147 C8 Ryd(4d) 0.000219304 - 3.337536021
148 C8 Ryd(3d) 0.000341938 - 1.100924043
149 C8 Ryd(4d) 0.000212711 - 3.329641170
150 C8 Ryd(3d) 0.001066354 - 1.924211023
151 C8 Ryd(4d) 0.000626863 - 3.769422756
152 C8 Ryd(3d) 0.001341111 - 1.809412783
153 C8 Ryd(4d) 0.000052371 - 3.548311938
154 C9 Cor(1S) 1.999073837 - -10.035458515
155 C9 Val(2S) 0.945800641 - -0.165876482
156 C9 Ryd(3S) 0.001413604 - 1.100291734
157 C9 Ryd(4S) 0.000067541 - 1.147840566
158 C9 Ryd(5S) 0.000016810 - 21.345828395
159 C9 Val(2p) 1.187465073 - -0.064133072
160 C9 Ryd(4p) 0.006728302 - 1.159396804
161 C9 Ryd(3p) 0.000258194 - 0.387916907
162 C9 Ryd(5p) 0.000064986 - 3.526706986
163 C9 Val(2p) 1.055246360 - -0.052350049
164 C9 Ryd(4p) 0.003803192 - 0.923643394
165 C9 Ryd(3p) 0.000460925 - 0.593081822
166 C9 Ryd(5p) 0.000222900 - 3.492670414
167 C9 Val(2p) 0.947267270 - -0.113579256
168 C9 Ryd(4p) 0.000909407 - 0.525351082
169 C9 Ryd(3p) 0.000422554 - 0.317298610
170 C9 Ryd(5p) 0.000021161 - 2.788059081
171 C9 Ryd(3d) 0.000850862 - 2.125122120
172 C9 Ryd(4d) 0.000369976 - 3.585181041
173 C9 Ryd(3d) 0.000438001 - 1.324508349
174 C9 Ryd(4d) 0.000062995 - 2.961550961
175 C9 Ryd(3d) 0.000208556 - 1.428245593
176 C9 Ryd(4d) 0.000141718 - 3.071931634
177 C9 Ryd(3d) 0.000787651 - 2.199649752
178 C9 Ryd(4d) 0.000808001 - 3.668807051
179 C9 Ryd(3d) 0.001385119 - 1.852437977
180 C9 Ryd(4d) 0.000073637 - 3.335704908
181 C10 Cor(1S) 1.999149610 - -10.037621364
182 C10 Val(2S) 0.950996695 - -0.173926212
183 C10 Ryd(3S) 0.001212051 - 1.311034742
184 C10 Ryd(4S) 0.000083806 - 1.844995049
185 C10 Ryd(5S) 0.000004622 - 20.266379270
186 C10 Val(2p) 1.082372717 - -0.059832603
187 C10 Ryd(4p) 0.004887177 - 0.857889604
188 C10 Ryd(3p) 0.000372912 - 0.483143858
189 C10 Ryd(5p) 0.000177822 - 3.426474193
190 C10 Val(2p) 1.154621062 - -0.062032655
191 C10 Ryd(4p) 0.006364478 - 1.081781784
192 C10 Ryd(3p) 0.000283136 - 0.347024200
193 C10 Ryd(5p) 0.000089235 - 3.449061739
194 C10 Val(2p) 0.998586148 - -0.117626845
195 C10 Ryd(4p) 0.001059923 - 0.506591361
196 C10 Ryd(3p) 0.000316809 - 0.319415067
197 C10 Ryd(5p) 0.000024273 - 2.742533365
198 C10 Ryd(3d) 0.000750287 - 2.221386821
199 C10 Ryd(4d) 0.000684919 - 3.541996349
200 C10 Ryd(3d) 0.000201252 - 1.467895447
201 C10 Ryd(4d) 0.000108272 - 2.974254148
202 C10 Ryd(3d) 0.000326002 - 1.399018903
203 C10 Ryd(4d) 0.000054272 - 2.910016612
204 C10 Ryd(3d) 0.000764666 - 2.168947159
205 C10 Ryd(4d) 0.000567082 - 3.519176220
206 C10 Ryd(3d) 0.001327121 - 1.872228580
207 C10 Ryd(4d) 0.000088883 - 3.231360187
208 C11 Cor(1S) 1.999149627 - -10.041679223
209 C11 Val(2S) 0.954111009 - -0.178348074
210 C11 Ryd(3S) 0.001267822 - 0.996552486
211 C11 Ryd(4S) 0.000082969 - 2.223409637
212 C11 Ryd(5S) 0.000007049 - 20.351973482
213 C11 Val(2p) 1.099801791 - -0.060831171
214 C11 Ryd(4p) 0.005368017 - 0.876473552
215 C11 Ryd(3p) 0.000383144 - 0.456443652
216 C11 Ryd(5p) 0.000148412 - 3.449806507
217 C11 Val(2p) 1.134936043 - -0.062728450
218 C11 Ryd(4p) 0.006210061 - 0.967797879
219 C11 Ryd(3p) 0.000309529 - 0.419444508
220 C11 Ryd(5p) 0.000097780 - 3.457284205
221 C11 Val(2p) 0.971900498 - -0.118764919
222 C11 Ryd(4p) 0.000999546 - 0.503003526
223 C11 Ryd(3p) 0.000278107 - 0.314197547
224 C11 Ryd(5p) 0.000018670 - 2.737865089
225 C11 Ryd(3d) 0.000805169 - 2.229919773
226 C11 Ryd(4d) 0.000798281 - 3.540132835
227 C11 Ryd(3d) 0.000235488 - 1.437710852
228 C11 Ryd(4d) 0.000103899 - 2.959828434
229 C11 Ryd(3d) 0.000284337 - 1.402605727
230 C11 Ryd(4d) 0.000074845 - 2.926039421
231 C11 Ryd(3d) 0.000785749 - 2.072461297
232 C11 Ryd(4d) 0.000455380 - 3.480280909
233 C11 Ryd(3d) 0.001334881 - 1.840943052
234 C11 Ryd(4d) 0.000083698 - 3.224299633
235 C12 Cor(1S) 1.999150602 - -10.038326749
236 C12 Val(2S) 0.950669553 - -0.174914518
237 C12 Ryd(3S) 0.001209314 - 1.345855950
238 C12 Ryd(4S) 0.000085693 - 2.131003935
239 C12 Ryd(5S) 0.000006813 - 19.955924749
240 C12 Val(2p) 1.171654350 - -0.064312395
241 C12 Ryd(4p) 0.006827319 - 1.124865683
242 C12 Ryd(3p) 0.000237069 - 0.333443513
243 C12 Ryd(5p) 0.000062273 - 3.445532339
244 C12 Val(2p) 1.064309529 - -0.059210965
245 C12 Ryd(4p) 0.004444435 - 0.812897167
246 C12 Ryd(3p) 0.000371861 - 0.521758565
247 C12 Ryd(5p) 0.000201018 - 3.412162100
248 C12 Val(2p) 1.000909011 - -0.118558435
249 C12 Ryd(4p) 0.001087909 - 0.505904864
250 C12 Ryd(3p) 0.000313157 - 0.313799249
251 C12 Ryd(5p) 0.000017997 - 2.751688180
252 C12 Ryd(3d) 0.000836624 - 2.132427519
253 C12 Ryd(4d) 0.000379942 - 3.497176239
254 C12 Ryd(3d) 0.000347933 - 1.387077009
255 C12 Ryd(4d) 0.000047197 - 2.883368992
256 C12 Ryd(3d) 0.000188330 - 1.492572473
257 C12 Ryd(4d) 0.000123064 - 2.986906193
258 C12 Ryd(3d) 0.000697096 - 2.270834960
259 C12 Ryd(4d) 0.000835184 - 3.558088365
260 C12 Ryd(3d) 0.001344787 - 1.880718438
261 C12 Ryd(4d) 0.000092466 - 3.228888001
262 C13 Cor(1S) 1.999074688 - -10.038063137
263 C13 Val(2S) 0.943889703 - -0.167887962
264 C13 Ryd(4S) 0.001222548 - 1.178645024
265 C13 Ryd(3S) 0.000065294 - 0.683327265
266 C13 Ryd(5S) 0.000014808 - 21.786022847
267 C13 Val(2p) 1.075421806 - -0.055334011
268 C13 Ryd(4p) 0.004352002 - 0.937914298
269 C13 Ryd(3p) 0.000379688 - 0.570653279
270 C13 Ryd(5p) 0.000192915 - 3.409812028
271 C13 Val(2p) 1.166737314 - -0.065851149
272 C13 Ryd(4p) 0.005781123 - 1.183262388
273 C13 Ryd(3p) 0.000227355 - 0.551271863
274 C13 Ryd(5p) 0.000087991 - 3.494336904
275 C13 Val(2p) 0.959088951 - -0.116603570
276 C13 Ryd(4p) 0.001104574 - 0.536827565
277 C13 Ryd(3p) 0.000398896 - 0.335202558
278 C13 Ryd(5p) 0.000023818 - 2.790491340
279 C13 Ryd(3d) 0.000653749 - 2.194194374
280 C13 Ryd(4d) 0.000536014 - 3.635787168
281 C13 Ryd(3d) 0.000236527 - 1.413774056
282 C13 Ryd(4d) 0.000123501 - 3.062169512
283 C13 Ryd(3d) 0.000392375 - 1.334065157
284 C13 Ryd(4d) 0.000085060 - 2.971837320
285 C13 Ryd(3d) 0.000902722 - 2.149339905
286 C13 Ryd(4d) 0.000592531 - 3.632240709
287 C13 Ryd(3d) 0.001459149 - 1.846152110
288 C13 Ryd(4d) 0.000083271 - 3.347042102
289 H14 Val(1S) 0.775462362 - 0.053887503
290 H14 Ryd(3S) 0.000712483 - 1.628216610
291 H14 Ryd(2S) 0.000124837 - 1.469522417
292 H14 Ryd(2p) 0.000107621 - 2.648552161
293 H14 Ryd(2p) 0.000344299 - 2.888205261
294 H14 Ryd(2p) 0.000199933 - 1.930715131
295 H15 Val(1S) 0.791113989 - 0.040821329
296 H15 Ryd(2S) 0.000531724 - 1.068733529
297 H15 Ryd(3S) 0.000144715 - 2.003541808
298 H15 Ryd(2p) 0.000400554 - 2.886651610
299 H15 Ryd(2p) 0.000054462 - 2.560560932
300 H15 Ryd(2p) 0.000203136 - 1.910651961
301 H16 Val(1S) 0.792363977 - 0.039597213
302 H16 Ryd(2S) 0.000456822 - 1.026647490
303 H16 Ryd(3S) 0.000146966 - 2.013193118
304 H16 Ryd(2p) 0.000171401 - 2.659220949
305 H16 Ryd(2p) 0.000292451 - 2.768432005
306 H16 Ryd(2p) 0.000197215 - 1.907701953
307 H17 Val(1S) 0.790277959 - 0.042487353
308 H17 Ryd(2S) 0.000508199 - 1.063105457
309 H17 Ryd(3S) 0.000150336 - 1.995832193
310 H17 Ryd(2p) 0.000114392 - 2.610749384
311 H17 Ryd(2p) 0.000340601 - 2.834742578
312 H17 Ryd(2p) 0.000202850 - 1.912322451
313 H18 Val(1S) 0.768529126 - 0.060448719
314 H18 Ryd(2S) 0.000761084 - 1.249861694
315 H18 Ryd(3S) 0.000157355 - 1.796441268
316 H18 Ryd(2p) 0.000413695 - 2.924136835
317 H18 Ryd(2p) 0.000079678 - 2.610103773
318 H18 Ryd(2p) 0.000189241 - 1.935101846
319 O19 Cor(1S) 1.999746187 - -18.842393612
320 O19 Val(2S) 1.700348279 - -0.891277441
321 O19 Ryd(4S) 0.000259180 - 2.031154211
322 O19 Ryd(3S) 0.000194392 - 1.470563318
323 O19 Ryd(5S) 0.000000081 - 49.554377827
324 O19 Val(2p) 1.574796953 - -0.302044310
325 O19 Ryd(3p) 0.000585445 - 0.617743428
326 O19 Ryd(4p) 0.000107181 - 1.338621638
327 O19 Ryd(5p) 0.000080476 - 5.607586154
328 O19 Val(2p) 1.845533326 - -0.263974246
329 O19 Ryd(3p) 0.002137475 - 0.823398556
330 O19 Ryd(4p) 0.000188642 - 1.175884591
331 O19 Ryd(5p) 0.000005225 - 5.176651836
332 O19 Val(2p) 1.465097813 - -0.253635612
333 O19 Ryd(3p) 0.001210386 - 0.543944998
334 O19 Ryd(4p) 0.000099810 - 0.970994086
335 O19 Ryd(5p) 0.000004269 - 4.979368473
336 O19 Ryd(3d) 0.006483070 - 1.852630945
337 O19 Ryd(4d) 0.000089568 - 7.013393314
338 O19 Ryd(3d) 0.005877813 - 1.622856675
339 O19 Ryd(4d) 0.000041000 - 6.887630036
340 O19 Ryd(3d) 0.000198567 - 1.496245209
341 O19 Ryd(4d) 0.000008236 - 6.750451290
342 O19 Ryd(3d) 0.006588568 - 2.051594557
343 O19 Ryd(4d) 0.000026642 - 7.015282235
344 O19 Ryd(3d) 0.002292230 - 1.747316052
345 O19 Ryd(4d) 0.000010056 - 6.888599066
346 H20 Val(1S) 0.811975320 - 0.017724490
347 H20 Ryd(2S) 0.001215284 - 0.727791183
348 H20 Ryd(3S) 0.000271592 - 2.192227142
349 H20 Ryd(2p) 0.000225818 - 2.451184110
350 H20 Ryd(2p) 0.000130448 - 2.235845928
351 H20 Ryd(2p) 0.000208435 - 2.561877922
352 H21 Val(1S) 0.811975320 - 0.017724490
353 H21 Ryd(2S) 0.001215284 - 0.727791183
354 H21 Ryd(3S) 0.000271592 - 2.192227142
355 H21 Ryd(2p) 0.000225818 - 2.451184110
356 H21 Ryd(2p) 0.000130448 - 2.235845928
357 H21 Ryd(2p) 0.000208435 - 2.561877922

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.92%)p2.23(68.99%)d0.00(0.08%) 1.009363161 - -0.132874838
2 BD(1)C2(C1) 2s(29.10%)p2.43(70.79%)d0.00(0.12%) 0.988805120 - -0.124131006
3 BD(1)C1(O6) 1s(19.58%)p4.10(80.24%)d0.01(0.18%) 0.626620637 - -0.083511614
4 BD(1)O6(C1) 6s(28.57%)p2.49(71.26%)d0.01(0.17%) 1.395347515 - -0.483938992
5 BD(1)C1(H20) 1s(24.87%)p3.02(75.01%)d0.00(0.12%) 1.193367554 - -0.154775186
6 BD(1)H20(C1) 20s(99.97%)p0.00(0.03%) 0.812247724 - 0.020194156
7 BD(1)C1(H21) 1s(24.87%)p3.02(75.01%)d0.00(0.12%) 1.193367554 - -0.154775186
8 BD(1)H21(C1) 21s(99.97%)p0.00(0.03%) 0.812247724 - 0.020194156
9 BD(1)C2(H3) 2s(23.23%)p3.30(76.68%)d0.00(0.10%) 1.194113657 - -0.144696935
10 BD(1)H3(C2) 3s(99.97%)p0.00(0.03%) 0.791824515 - 0.021781593
11 BD(1)C2(H4) 2s(23.86%)p3.19(76.04%)d0.00(0.09%) 1.201474365 - -0.146541519
12 BD(1)H4(C2) 4s(99.97%)p0.00(0.03%) 0.794983907 - 0.028749963
13 BD(1)C2(H5) 2s(23.86%)p3.19(76.04%)d0.00(0.09%) 1.201474365 - -0.146541519
14 BD(1)H5(C2) 5s(99.97%)p0.00(0.03%) 0.794983907 - 0.028749963
15 BD(1)O6(C7) 6s(32.55%)p2.06(67.20%)d0.01(0.25%) 1.403064753 - -0.507875119
16 BD(1)C7(O6) 7s(27.39%)p2.65(72.49%)d0.00(0.12%) 0.687419509 - -0.054333635
17 BD(1)C7(C8) 7s(38.67%)p1.59(61.29%)d0.00(0.04%) 0.989634734 - -0.114740433
18 BD(1)C8(C7) 8s(29.37%)p2.40(70.55%)d0.00(0.08%) 1.048609573 - -0.135336295
19 BD(1)C7(O19) 7s(33.86%)p1.95(66.05%)d0.00(0.09%) 0.709369949 - 0.010714744
20 BD(1)O19(C7) 19s(41.25%)p1.41(58.23%)d0.01(0.52%) 1.303941988 - -0.491513621
21 BD(2)C7(O19) 7s(0.00%)p1.00(99.84%)d0.00(0.16%) 0.768138027 - -0.126954315
22 BD(2)O19(C7) 19s(0.00%)p1.00(99.61%)d0.00(0.39%) 1.470972232 - -0.256140265
23 BD(1)C8(C9) 8s(34.92%)p1.86(65.00%)d0.00(0.08%) 1.022447813 - -0.083017658
24 BD(1)C9(C8) 9s(34.92%)p1.86(64.96%)d0.00(0.12%) 0.971876351 - -0.057265577
25 BD(1)C8(C13) 8s(35.60%)p1.81(64.33%)d0.00(0.08%) 1.023171525 - -0.085570689
26 BD(1)C13(C8) 13s(35.09%)p1.85(64.80%)d0.00(0.11%) 0.974242147 - -0.059521791
27 BD(2)C8(C13) 8s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.048580772 - -0.120074589
28 BD(2)C13(C8) 13s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.959789195 - -0.116575039
29 BD(1)C9(C10) 9s(36.06%)p1.77(63.83%)d0.00(0.10%) 0.999675355 - -0.068682143
30 BD(1)C10(C9) 10s(35.74%)p1.79(64.14%)d0.00(0.11%) 0.994257909 - -0.066957206
31 BD(2)C9(C10) 9s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.947970616 - -0.113678945
32 BD(2)C10(C9) 10s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.999495585 - -0.118567171
33 BD(1)C9(H18) 9s(28.89%)p2.46(71.07%)d0.00(0.05%) 1.223046846 - -0.139103991
34 BD(1)H18(C9) 18s(99.96%)p0.00(0.04%) 0.768881244 - 0.062900010
35 BD(1)C10(C11) 10s(35.64%)p1.80(64.25%)d0.00(0.11%) 0.997977093 - -0.071873537
36 BD(1)C11(C10) 11s(35.74%)p1.79(64.14%)d0.00(0.11%) 0.998029853 - -0.072099025
37 BD(1)C10(H17) 10s(28.50%)p2.51(71.46%)d0.00(0.04%) 1.203087942 - -0.138432580
38 BD(1)H17(C10) 17s(99.96%)p0.00(0.04%) 0.790630340 - 0.044520569
39 BD(1)C11(C12) 11s(35.75%)p1.79(64.14%)d0.00(0.11%) 0.997207953 - -0.071858602
40 BD(1)C12(C11) 12s(35.71%)p1.80(64.18%)d0.00(0.11%) 0.998676711 - -0.072530457
41 BD(2)C11(C12) 11s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.972722425 - -0.119491712
42 BD(2)C12(C11) 12s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.001757769 - -0.119240236
43 BD(1)C11(H16) 11s(28.38%)p2.52(71.57%)d0.00(0.05%) 1.201004317 - -0.139738330
44 BD(1)H16(C11) 16s(99.96%)p0.00(0.04%) 0.792724001 - 0.041593768
45 BD(1)C12(C13) 12s(35.71%)p1.80(64.17%)d0.00(0.12%) 0.993234083 - -0.068344487
46 BD(1)C13(C12) 13s(36.06%)p1.77(63.84%)d0.00(0.10%) 1.001299194 - -0.071102848
47 BD(1)C12(H15) 12s(28.46%)p2.51(71.50%)d0.00(0.04%) 1.202075678 - -0.138998547
48 BD(1)H15(C12) 15s(99.96%)p0.00(0.04%) 0.791465525 - 0.042861069
49 BD(1)C13(H14) 13s(28.72%)p2.48(71.23%)d0.00(0.05%) 1.216462306 - -0.140346333
50 BD(1)H14(C13) 14s(99.96%)p0.00(0.04%) 0.775784319 - 0.056359775
51 CR(1)C1 s(100.00%) 1.999212138 - -10.106568972
52 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999356534 - -10.032434144
53 CR(1)O6 s(100.00%) 1.999710515 - -18.967462517
54 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999262785 - -10.183349608
55 CR(1)C8 s(100.00%) 1.998890101 - -10.049919375
56 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999076227 - -10.035695952
57 CR(1)C10 s(100.00%)p0.00(0.00%) 1.999152241 - -10.037871304
58 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999152196 - -10.041941160
59 CR(1)C12 s(100.00%)p0.00(0.00%) 1.999153237 - -10.038578501
60 CR(1)C13 s(100.00%)p0.00(0.00%) 1.999076951 - -10.038315258
61 CR(1)O19 s(100.00%)p0.00(0.00%) 1.999744423 - -18.843717653
62 LP(1)O6 s(38.85%)p1.57(61.04%)d0.00(0.11%) 1.966376044 - -0.576430679
63 LP(2)O6 s(0.00%)p1.00(99.84%)d0.00(0.16%) 1.796525230 - -0.330987097
64 LP(1)O19 s(58.71%)p0.70(41.19%)d0.00(0.10%) 1.979563597 - -0.698142724
65 LP(2)O19 s(0.00%)p1.00(99.66%)d0.00(0.34%) 1.853086821 - -0.267040990
66 RY*(1)C1 s(25.15%)p2.69(67.54%)d0.29(7.31%) 0.003641993 - 1.054469725
67 RY*(2)C1 s(28.66%)p1.95(56.03%)d0.53(15.31%) 0.001870720 - 1.058433501
68 RY*(3)C1 s(0.00%)p1.00(75.54%)d0.32(24.46%) 0.001844419 - 1.026678077
69 RY*(4)C1 s(6.66%)p7.82(52.07%)d6.20(41.27%) 0.001074309 - 1.456131894
70 RY*(5)C1 s(3.58%)p10.77(38.58%)d16.15(57.84%) 0.000758849 - 1.311412053
71 RY*(6)C1 s(0.00%)p1.00(39.94%)d1.50(60.06%) 0.000723786 - 1.498596464
72 RY*(7)C1 s(29.24%)p1.65(48.14%)d0.77(22.62%) 0.000307380 - 2.169033649
73 RY*(8)C1 s(0.00%)p1.00(26.83%)d2.73(73.17%) 0.000154179 - 0.993385343
74 RY*(9)C1 s(30.78%)p0.66(20.42%)d1.59(48.79%) 0.000137703 - 1.731951834
75 RY*(10)C1 s(11.71%)p6.00(70.26%)d1.54(18.03%) 0.000082824 - 0.822777455
76 RY*(11)C1 s(3.35%)p10.36(34.67%)d18.51(61.98%) 0.000043572 - 1.766720313
77 RY*(12)C1 s(0.00%)p1.00(18.07%)d4.53(81.93%) 0.000032304 - 2.813593900
78 RY*(13)C1 s(5.71%)p14.36(81.98%)d2.16(12.31%) 0.000003317 - 1.025689600
79 RY*(14)C1 s(0.09%)p22.54(2.02%)d99.99(97.89%) 0.000004945 - 3.327254730
80 RY*(15)C1 s(0.00%)p1.00(39.39%)d1.54(60.61%) 0.000000964 - 1.645910090
81 RY*(16)C1 s(0.00%)p1.00(1.83%)d53.71(98.17%) 0.000000165 - 2.352749303
82 RY*(17)C1 s(99.18%)p0.00(0.49%)d0.00(0.34%) 0.000001295 - 22.467531918
83 RY*(18)C1 s(4.25%)p16.95(72.02%)d5.59(23.74%) 0.000007783 - 2.369262825
84 RY*(19)C1 s(40.96%)p0.85(34.92%)d0.59(24.12%) 0.000001145 - 2.455901451
85 RY*(20)C1 s(0.00%)p1.00(98.52%)d0.02(1.48%) 0.000000449 - 2.785584300
86 RY*(21)C1 s(0.60%)p20.48(12.38%)d99.99(87.01%) 0.000005226 - 2.310651668
87 RY*(22)C1 s(9.84%)p0.93(9.11%)d8.24(81.05%) 0.000003245 - 3.330065435
88 RY*(1)C2 s(8.86%)p9.87(87.40%)d0.42(3.75%) 0.002140571 - 0.821569641
89 RY*(2)C2 s(0.00%)p1.00(80.12%)d0.25(19.88%) 0.000720475 - 0.993391184
90 RY*(3)C2 s(26.58%)p2.59(68.91%)d0.17(4.50%) 0.000440358 - 1.734196508
91 RY*(4)C2 s(37.64%)p1.33(49.94%)d0.33(12.42%) 0.000217757 - 0.817063646
92 RY*(5)C2 s(0.00%)p1.00(40.58%)d1.46(59.42%) 0.000119216 - 0.902430124
93 RY*(6)C2 s(28.64%)p0.54(15.49%)d1.95(55.87%) 0.000092100 - 1.460282129
94 RY*(7)C2 s(6.56%)p4.66(30.54%)d9.59(62.90%) 0.000030320 - 1.420982817
95 RY*(8)C2 s(4.17%)p18.62(77.73%)d4.34(18.10%) 0.000009346 - 0.742091923
96 RY*(9)C2 s(10.94%)p8.04(87.94%)d0.10(1.12%) 0.000003756 - 2.693076896
97 RY*(10)C2 s(9.74%)p8.19(79.71%)d1.08(10.56%) 0.000006777 - 0.452044366
98 RY*(11)C2 s(28.18%)p2.41(68.03%)d0.13(3.79%) 0.000003056 - 2.229320954
99 RY*(12)C2 s(0.00%)p1.00(99.78%)d0.00(0.22%) 0.000002586 - 3.193901607
100 RY*(13)C2 s(0.00%)p1.00(20.59%)d3.86(79.41%) 0.000012281 - 1.665054394
101 RY*(14)C2 s(2.29%)p1.38(3.17%)d41.24(94.54%) 0.000002694 - 2.775946200
102 RY*(15)C2 s(32.64%)p0.73(23.80%)d1.33(43.56%) 0.000010657 - 1.690960247
103 RY*(16)C2 s(0.00%)p1.00(2.28%)d42.81(97.72%) 0.000008941 - 2.595665809
104 RY*(17)C2 s(0.00%)p1.00(16.57%)d5.03(83.43%) 0.000005663 - 1.946443949
105 RY*(18)C2 s(0.00%)p1.00(40.20%)d1.49(59.80%) 0.000009524 - 1.699883957
106 RY*(19)C2 s(99.76%)p0.00(0.09%)d0.00(0.15%) 0.000000168 - 23.115739758
107 RY*(20)C2 s(0.71%)p5.41(3.83%)d99.99(95.47%) 0.000002732 - 2.411801047
108 RY*(21)C2 s(3.05%)p0.65(1.99%)d31.09(94.95%) 0.000004495 - 1.794395804
109 RY*(22)C2 s(0.19%)p9.15(1.76%)d99.99(98.05%) 0.000003359 - 2.880040162
110 RY*(1)H3 s(91.09%)p0.10(8.91%) 0.000538857 - 0.937400990
111 RY*(2)H3 s(41.18%)p1.43(58.82%) 0.000148409 - 1.929396371
112 RY*(3)H3 s(0.00%)p1.00(100.00%) 0.000101464 - 1.934729305
113 RY*(4)H3 s(61.28%)p0.63(38.72%) 0.000064722 - 2.086244248
114 RY*(5)H3 s(6.49%)p14.41(93.51%) 0.000012122 - 2.685000278
115 RY*(1)H4 s(98.09%)p0.02(1.91%) 0.000939212 - 0.967501052
116 RY*(2)H4 s(77.59%)p0.29(22.41%) 0.000197055 - 1.922100864
117 RY*(3)H4 s(0.60%)p99.99(99.40%) 0.000113147 - 2.021755281
118 RY*(4)H4 s(19.87%)p4.03(80.13%) 0.000073825 - 2.050464217
119 RY*(5)H4 s(3.88%)p24.74(96.12%) 0.000041402 - 2.650904524
120 RY*(1)H5 s(98.09%)p0.02(1.91%) 0.000939212 - 0.967501052
121 RY*(2)H5 s(77.59%)p0.29(22.41%) 0.000197055 - 1.922100864
122 RY*(3)H5 s(0.60%)p99.99(99.40%) 0.000113147 - 2.021755281
123 RY*(4)H5 s(19.87%)p4.03(80.13%) 0.000073825 - 2.050464217
124 RY*(5)H5 s(3.88%)p24.74(96.12%) 0.000041402 - 2.650904523
125 RY*(1)O6 s(35.92%)p1.66(59.66%)d0.12(4.41%) 0.005215403 - 0.800698712
126 RY*(2)O6 s(0.00%)p1.00(96.30%)d0.04(3.70%) 0.002789155 - 0.826890932
127 RY*(3)O6 s(28.32%)p2.36(66.84%)d0.17(4.84%) 0.001698988 - 1.095395674
128 RY*(4)O6 s(25.89%)p2.67(69.23%)d0.19(4.87%) 0.000866911 - 1.449968122
129 RY*(5)O6 s(10.87%)p7.48(81.26%)d0.72(7.87%) 0.000659091 - 1.291181597
130 RY*(6)O6 s(4.20%)p15.39(64.67%)d7.41(31.13%) 0.000585593 - 1.689929286
131 RY*(7)O6 s(0.00%)p1.00(80.55%)d0.24(19.45%) 0.000231288 - 0.966342597
132 RY*(8)O6 s(4.68%)p8.35(39.09%)d12.01(56.23%) 0.000167699 - 2.677281951
133 RY*(9)O6 s(25.93%)p1.08(27.90%)d1.78(46.17%) 0.000138662 - 2.498406208
134 RY*(10)O6 s(29.47%)p0.48(14.05%)d1.92(56.49%) 0.000092838 - 1.818473483
135 RY*(11)O6 s(0.00%)p1.00(2.07%)d47.35(97.93%) 0.000069778 - 5.765434501
136 RY*(12)O6 s(0.00%)p1.00(1.22%)d81.24(98.78%) 0.000045439 - 2.539990162
137 RY*(13)O6 s(0.00%)p1.00(21.28%)d3.70(78.72%) 0.000021491 - 1.619884748
138 RY*(14)O6 s(1.75%)p14.56(25.43%)d41.70(72.82%) 0.000029709 - 3.613775929
139 RY*(15)O6 s(99.63%)p0.00(0.08%)d0.00(0.29%) 0.000000108 - 49.355121053
140 RY*(16)O6 s(0.00%)p1.00(0.72%)d99.99(99.28%) 0.000000000 - 6.588384843
141 RY*(17)O6 s(3.94%)p19.09(75.30%)d5.26(20.75%) 0.000005712 - 4.138275675
142 RY*(18)O6 s(0.00%)p1.00(98.03%)d0.02(1.97%) 0.000000005 - 4.956807691
143 RY*(19)O6 s(25.64%)p2.73(70.06%)d0.17(4.31%) 0.000003461 - 3.774665023
144 RY*(20)O6 s(0.27%)p15.01(4.12%)d99.99(95.60%) 0.000007538 - 5.500926047
145 RY*(21)O6 s(3.18%)p0.78(2.48%)d29.66(94.34%) 0.000003204 - 6.734751337
146 RY*(22)O6 s(0.34%)p0.94(0.32%)d99.99(99.35%) 0.000000428 - 6.842993975
147 RY*(1)C7 s(4.88%)p19.46(94.94%)d0.04(0.18%) 0.018641557 - 1.231722334
148 RY*(2)C7 s(9.57%)p7.83(74.98%)d1.61(15.45%) 0.004930498 - 1.637913051
149 RY*(3)C7 s(0.00%)p1.00(9.86%)d9.14(90.14%) 0.002545476 - 2.447879441
150 RY*(4)C7 s(8.47%)p1.63(13.84%)d9.17(77.69%) 0.002498082 - 2.912301857
151 RY*(5)C7 s(0.00%)p1.00(18.01%)d4.55(81.99%) 0.001057865 - 1.776589495
152 RY*(6)C7 s(70.15%)p0.35(24.75%)d0.07(5.10%) 0.000670948 - 1.358162925
153 RY*(7)C7 s(4.07%)p3.15(12.84%)d20.42(83.09%) 0.000621124 - 3.070997305
154 RY*(8)C7 s(8.81%)p6.86(60.41%)d3.50(30.78%) 0.000232045 - 1.810551832
155 RY*(9)C7 s(0.00%)p1.00(75.78%)d0.32(24.22%) 0.000218124 - 0.808950008
156 RY*(10)C7 s(16.66%)p2.48(41.26%)d2.53(42.08%) 0.000145098 - 6.295418466
157 RY*(11)C7 s(2.15%)p34.12(73.49%)d11.31(24.36%) 0.000094610 - 2.834545429
158 RY*(12)C7 s(0.00%)p1.00(91.07%)d0.10(8.93%) 0.000046672 - 0.662685662
159 RY*(13)C7 s(58.26%)p0.32(18.88%)d0.39(22.86%) 0.000050885 - 10.027396933
160 RY*(14)C7 s(1.89%)p37.66(71.19%)d14.24(26.92%) 0.000020213 - 2.073001342
161 RY*(15)C7 s(17.41%)p2.40(41.74%)d2.35(40.85%) 0.000023378 - 2.703268250
162 RY*(16)C7 s(0.00%)p1.00(0.25%)d99.99(99.75%) 0.000002350 - 2.830526532
163 RY*(17)C7 s(0.00%)p1.00(97.87%)d0.02(2.13%) 0.000002554 - 2.741347640
164 RY*(18)C7 s(0.00%)p1.00(7.32%)d12.66(92.68%) 0.000004510 - 2.926649856
165 RY*(19)C7 s(38.12%)p0.20(7.62%)d1.42(54.26%) 0.000007701 - 2.453341929
166 RY*(20)C7 s(5.64%)p7.32(41.26%)d9.42(53.11%) 0.000003370 - 4.197488509
167 RY*(21)C7 s(0.63%)p31.63(19.93%)d99.99(79.44%) 0.000006510 - 2.832376284
168 RY*(22)C7 s(53.37%)p0.06(3.04%)d0.82(43.59%) 0.000003681 - 7.231917897
169 RY*(1)C8 s(1.79%)p51.35(91.93%)d3.51(6.28%) 0.006780784 - 1.434667897
170 RY*(2)C8 s(0.18%)p99.99(94.68%)d29.11(5.14%) 0.005766770 - 1.326663873
171 RY*(3)C8 s(58.33%)p0.13(7.38%)d0.59(34.29%) 0.001032062 - 1.635489360
172 RY*(4)C8 s(0.00%)p1.00(79.07%)d0.26(20.93%) 0.000934227 - 0.662026747
173 RY*(5)C8 s(14.94%)p0.35(5.19%)d5.35(79.88%) 0.000797113 - 2.123311634
174 RY*(6)C8 s(16.58%)p0.95(15.75%)d4.08(67.67%) 0.000563885 - 2.769066087
175 RY*(7)C8 s(0.00%)p1.00(4.98%)d19.07(95.02%) 0.000515525 - 2.200326582
176 RY*(8)C8 s(3.36%)p12.03(40.42%)d16.73(56.22%) 0.000324948 - 2.420611543
177 RY*(9)C8 s(0.00%)p1.00(6.42%)d14.57(93.58%) 0.000216490 - 1.985415229
178 RY*(10)C8 s(0.00%)p1.00(7.37%)d12.57(92.63%) 0.000162950 - 2.130857125
179 RY*(11)C8 s(1.05%)p17.80(18.65%)d76.62(80.30%) 0.000150464 - 2.733764248
180 RY*(12)C8 s(14.92%)p1.94(28.94%)d3.76(56.14%) 0.000124916 - 2.496457561
181 RY*(13)C8 s(22.16%)p2.08(46.17%)d1.43(31.67%) 0.000092320 - 2.590683995
182 RY*(14)C8 s(39.67%)p1.14(45.11%)d0.38(15.22%) 0.000036857 - 3.590886486
183 RY*(15)C8 s(12.53%)p5.91(74.00%)d1.08(13.47%) 0.000032593 - 3.115214914
184 RY*(16)C8 s(10.96%)p5.39(59.09%)d2.73(29.95%) 0.000035399 - 2.445594830
185 RY*(17)C8 s(3.33%)p17.75(59.18%)d11.24(37.49%) 0.000028044 - 2.421010976
186 RY*(18)C8 s(0.00%)p1.00(18.61%)d4.37(81.39%) 0.000019905 - 2.399054799
187 RY*(19)C8 s(90.64%)p0.09(8.50%)d0.01(0.86%) 0.000001379 - 17.689772079
188 RY*(20)C8 s(0.00%)p1.00(87.29%)d0.15(12.71%) 0.000009165 - 0.476616788
189 RY*(21)C8 s(0.00%)p1.00(96.27%)d0.04(3.73%) 0.000000087 - 2.767794197
190 RY*(22)C8 s(9.67%)p0.53(5.14%)d8.81(85.19%) 0.000002515 - 3.242021953
191 RY*(1)C9 s(0.57%)p99.99(91.53%)d13.86(7.90%) 0.006479171 - 1.325600709
192 RY*(2)C9 s(0.49%)p99.99(95.30%)d8.51(4.21%) 0.002510107 - 1.092467759
193 RY*(3)C9 s(0.00%)p1.00(80.16%)d0.25(19.84%) 0.000969536 - 0.470760824
194 RY*(4)C9 s(56.48%)p0.09(5.22%)d0.68(38.30%) 0.000870270 - 1.686334773
195 RY*(5)C9 s(3.29%)p15.36(50.50%)d14.06(46.22%) 0.000585951 - 2.319345270
196 RY*(6)C9 s(0.00%)p1.00(1.06%)d93.31(98.94%) 0.000387032 - 2.835055665
197 RY*(7)C9 s(15.40%)p1.07(16.42%)d4.43(68.18%) 0.000291013 - 1.776366350
198 RY*(8)C9 s(8.05%)p6.84(55.09%)d4.58(36.86%) 0.000154887 - 1.772551068
199 RY*(9)C9 s(24.35%)p1.83(44.60%)d1.28(31.05%) 0.000135126 - 1.895005492
200 RY*(10)C9 s(0.00%)p1.00(43.51%)d1.30(56.49%) 0.000112198 - 0.914447746
201 RY*(11)C9 s(23.25%)p1.13(26.28%)d2.17(50.47%) 0.000073747 - 1.931139060
202 RY*(12)C9 s(14.65%)p3.15(46.19%)d2.67(39.16%) 0.000056967 - 4.112925040
203 RY*(13)C9 s(17.83%)p1.18(21.03%)d3.43(61.14%) 0.000030362 - 2.515042926
204 RY*(14)C9 s(0.00%)p1.00(23.17%)d3.32(76.83%) 0.000027324 - 1.272656951
205 RY*(15)C9 s(19.78%)p2.38(47.08%)d1.68(33.15%) 0.000012396 - 1.656662645
206 RY*(16)C9 s(12.05%)p3.08(37.14%)d4.22(50.82%) 0.000011632 - 4.043317191
207 RY*(17)C9 s(80.32%)p0.13(10.74%)d0.11(8.94%) 0.000004284 - 17.314474683
208 RY*(18)C9 s(0.00%)p1.00(46.07%)d1.17(53.93%) 0.000004514 - 1.041871344
209 RY*(19)C9 s(0.00%)p1.00(96.49%)d0.04(3.51%) 0.000000156 - 2.793778146
210 RY*(20)C9 s(19.35%)p2.22(42.98%)d1.95(37.67%) 0.000005914 - 2.950234872
211 RY*(21)C9 s(0.00%)p1.00(9.57%)d9.45(90.43%) 0.000000286 - 3.088474323
212 RY*(22)C9 s(4.28%)p2.35(10.06%)d20.01(85.66%) 0.000001004 - 4.035741580
213 RY*(1)C10 s(0.24%)p99.99(89.15%)d44.91(10.61%) 0.006403136 - 1.261482031
214 RY*(2)C10 s(0.02%)p99.99(99.77%)d10.49(0.21%) 0.002163619 - 1.324860591
215 RY*(3)C10 s(0.00%)p1.00(79.18%)d0.26(20.82%) 0.000822586 - 0.454552595
216 RY*(4)C10 s(48.62%)p0.27(13.18%)d0.79(38.20%) 0.000738799 - 1.752253283
217 RY*(5)C10 s(6.43%)p6.46(41.52%)d8.10(52.05%) 0.000574589 - 1.829984302
218 RY*(6)C10 s(0.00%)p1.00(0.99%)d99.87(99.01%) 0.000334447 - 2.889028619
219 RY*(7)C10 s(48.53%)p0.36(17.42%)d0.70(34.05%) 0.000167351 - 2.664033859
220 RY*(8)C10 s(22.92%)p0.19(4.25%)d3.18(72.83%) 0.000113558 - 1.753029615
221 RY*(9)C10 s(30.90%)p0.49(15.15%)d1.75(53.95%) 0.000063615 - 1.556397930
222 RY*(10)C10 s(1.11%)p53.33(59.38%)d35.48(39.51%) 0.000042733 - 3.149122812
223 RY*(11)C10 s(3.57%)p15.19(54.21%)d11.84(42.22%) 0.000017473 - 2.619821382
224 RY*(12)C10 s(0.00%)p1.00(99.53%)d0.00(0.47%) 0.000002843 - 2.785190401
225 RY*(13)C10 s(5.40%)p14.12(76.29%)d3.39(18.31%) 0.000012009 - 1.279174046
226 RY*(14)C10 s(4.39%)p15.31(67.19%)d6.48(28.42%) 0.000006784 - 2.616254675
227 RY*(15)C10 s(0.00%)p1.00(99.29%)d0.01(0.71%) 0.000002138 - 0.425199197
228 RY*(16)C10 s(0.00%)p1.00(4.10%)d23.39(95.90%) 0.000003622 - 1.354756135
229 RY*(17)C10 s(0.00%)p1.00(14.66%)d5.82(85.34%) 0.000009115 - 1.604237376
230 RY*(18)C10 s(0.00%)p1.00(2.28%)d42.94(97.72%) 0.000006614 - 2.807700905
231 RY*(19)C10 s(12.19%)p2.51(30.58%)d4.69(57.23%) 0.000010315 - 2.226105293
232 RY*(20)C10 s(94.43%)p0.05(4.87%)d0.01(0.70%) 0.000001467 - 19.370406793
233 RY*(21)C10 s(16.07%)p1.50(24.10%)d3.72(59.83%) 0.000006335 - 2.871592683
234 RY*(22)C10 s(5.30%)p0.58(3.08%)d17.28(91.61%) 0.000001313 - 3.330082252
235 RY*(1)C11 s(1.33%)p68.08(90.25%)d6.36(8.42%) 0.006566227 - 1.253244104
236 RY*(2)C11 s(0.00%)p1.00(99.27%)d0.01(0.73%) 0.002189180 - 1.326378029
237 RY*(3)C11 s(44.27%)p0.05(2.33%)d1.21(53.40%) 0.000868346 - 1.698409313
238 RY*(4)C11 s(0.00%)p1.00(77.68%)d0.29(22.32%) 0.000795352 - 0.463265634
239 RY*(5)C11 s(0.30%)p99.99(48.94%)d99.99(50.76%) 0.000697720 - 1.373434631
240 RY*(6)C11 s(0.00%)p1.00(0.37%)d99.99(99.63%) 0.000375640 - 3.003204532
241 RY*(7)C11 s(54.54%)p0.31(17.08%)d0.52(28.37%) 0.000167264 - 2.507938318
242 RY*(8)C11 s(36.33%)p0.08(2.77%)d1.68(60.90%) 0.000117992 - 1.400190005
243 RY*(9)C11 s(0.08%)p99.99(77.73%)d99.99(22.18%) 0.000051171 - 2.776246478
244 RY*(10)C11 s(17.60%)p2.57(45.18%)d2.11(37.22%) 0.000034852 - 2.372818798
245 RY*(11)C11 s(0.09%)p99.99(18.92%)d99.99(80.99%) 0.000025905 - 2.705388169
246 RY*(12)C11 s(14.81%)p3.44(50.98%)d2.31(34.21%) 0.000016984 - 2.941619048
247 RY*(13)C11 s(91.35%)p0.09(7.77%)d0.01(0.88%) 0.000001167 - 19.526694555
248 RY*(14)C11 s(35.54%)p0.18(6.27%)d1.64(58.19%) 0.000002132 - 2.696333057
249 RY*(15)C11 s(2.92%)p24.68(72.05%)d8.58(25.04%) 0.000000414 - 1.447921952
250 RY*(16)C11 s(0.00%)p1.00(6.78%)d13.76(93.22%) 0.000000536 - 1.377554217
251 RY*(17)C11 s(0.00%)p1.00(14.50%)d5.90(85.50%) 0.000000391 - 1.642150286
252 RY*(18)C11 s(0.00%)p1.00(1.70%)d57.70(98.30%) 0.000000667 - 2.644568260
253 RY*(19)C11 s(0.63%)p86.36(53.98%)d72.62(45.39%) 0.000001841 - 2.102097040
254 RY*(20)C11 s(0.00%)p1.00(99.31%)d0.01(0.69%) 0.000000369 - 0.372001843
255 RY*(21)C11 s(0.00%)p1.00(99.69%)d0.00(0.31%) 0.000000009 - 2.779232616
256 RY*(22)C11 s(0.33%)p20.05(6.63%)d99.99(93.04%) 0.000000896 - 3.440560109
257 RY*(1)C12 s(0.18%)p99.99(89.52%)d58.08(10.31%) 0.006443032 - 1.246226017
258 RY*(2)C12 s(0.05%)p99.99(99.81%)d3.07(0.14%) 0.002132362 - 1.302507473
259 RY*(3)C12 s(0.00%)p1.00(79.43%)d0.26(20.57%) 0.000887536 - 0.470917054
260 RY*(4)C12 s(53.87%)p0.19(10.22%)d0.67(35.90%) 0.000751580 - 1.807193978
261 RY*(5)C12 s(3.28%)p12.68(41.53%)d16.85(55.19%) 0.000524582 - 1.824460505
262 RY*(6)C12 s(0.00%)p1.00(1.45%)d67.86(98.55%) 0.000334956 - 2.865420948
263 RY*(7)C12 s(49.48%)p0.36(17.97%)d0.66(32.55%) 0.000149048 - 3.276978134
264 RY*(8)C12 s(26.76%)p0.13(3.38%)d2.61(69.86%) 0.000115714 - 1.826392008
265 RY*(9)C12 s(0.00%)p1.00(20.53%)d3.87(79.47%) 0.000052659 - 1.205588058
266 RY*(10)C12 s(20.61%)p1.37(28.22%)d2.48(51.17%) 0.000058315 - 1.457199541
267 RY*(11)C12 s(1.17%)p53.81(62.80%)d30.88(36.04%) 0.000040557 - 3.038498914
268 RY*(12)C12 s(7.66%)p3.94(30.18%)d8.11(62.15%) 0.000015255 - 2.797467346
269 RY*(13)C12 s(0.93%)p50.42(46.89%)d56.11(52.18%) 0.000012899 - 2.502428575
270 RY*(14)C12 s(15.25%)p1.22(18.58%)d4.34(66.17%) 0.000011893 - 3.067029329
271 RY*(15)C12 s(2.99%)p23.35(69.87%)d9.07(27.14%) 0.000010872 - 0.703251714
272 RY*(16)C12 s(0.00%)p1.00(5.34%)d17.71(94.66%) 0.000000031 - 3.210402471
273 RY*(17)C12 s(0.00%)p1.00(99.22%)d0.01(0.78%) 0.000000339 - 2.802857495
274 RY*(18)C12 s(0.00%)p1.00(13.34%)d6.49(86.66%) 0.000000285 - 1.248766446
275 RY*(19)C12 s(0.00%)p1.00(80.70%)d0.24(19.30%) 0.000001023 - 0.518046290
276 RY*(20)C12 s(21.74%)p3.18(69.08%)d0.42(9.17%) 0.000005310 - 2.986552640
277 RY*(21)C12 s(92.18%)p0.05(4.74%)d0.03(3.08%) 0.000001996 - 18.531499055
278 RY*(22)C12 s(3.98%)p1.85(7.35%)d22.30(88.67%) 0.000002805 - 3.265579659
279 RY*(1)C13 s(0.50%)p99.99(91.44%)d16.26(8.06%) 0.006204465 - 1.302257800
280 RY*(2)C13 s(1.18%)p82.30(96.75%)d1.77(2.08%) 0.002306979 - 1.198813110
281 RY*(3)C13 s(0.00%)p1.00(82.32%)d0.21(17.68%) 0.001142930 - 0.521606318
282 RY*(4)C13 s(44.25%)p0.15(6.54%)d1.11(49.21%) 0.000829104 - 1.888418887
283 RY*(5)C13 s(6.44%)p7.80(50.21%)d6.74(43.35%) 0.000584433 - 2.007527833
284 RY*(6)C13 s(0.00%)p1.00(1.63%)d60.21(98.37%) 0.000403952 - 2.855487831
285 RY*(7)C13 s(3.20%)p7.13(22.78%)d23.16(74.02%) 0.000233623 - 2.213858784
286 RY*(8)C13 s(16.08%)p1.19(19.19%)d4.03(64.73%) 0.000148715 - 1.947868971
287 RY*(9)C13 s(0.00%)p1.00(17.02%)d4.88(82.98%) 0.000102694 - 0.957326909
288 RY*(10)C13 s(46.61%)p0.32(15.09%)d0.82(38.30%) 0.000111641 - 1.723463680
289 RY*(11)C13 s(16.33%)p3.36(54.86%)d1.76(28.81%) 0.000062328 - 2.068352177
290 RY*(12)C13 s(6.67%)p3.89(25.94%)d10.10(67.39%) 0.000032136 - 3.666308275
291 RY*(13)C13 s(21.23%)p2.37(50.36%)d1.34(28.41%) 0.000038047 - 3.075134105
292 RY*(14)C13 s(4.49%)p12.30(55.17%)d9.00(40.35%) 0.000014918 - 3.020878970
293 RY*(15)C13 s(39.08%)p0.27(10.44%)d1.29(50.49%) 0.000011155 - 2.082644926
294 RY*(16)C13 s(0.00%)p1.00(2.47%)d39.44(97.53%) 0.000002159 - 1.898493100
295 RY*(17)C13 s(84.62%)p0.12(10.08%)d0.06(5.30%) 0.000004238 - 18.446271389
296 RY*(18)C13 s(0.00%)p1.00(0.10%)d99.99(99.90%) 0.000003654 - 2.984395713
297 RY*(19)C13 s(0.00%)p1.00(98.77%)d0.01(1.23%) 0.000008672 - 0.397114269
298 RY*(20)C13 s(8.01%)p11.09(88.82%)d0.40(3.17%) 0.000010658 - 2.491350294
299 RY*(21)C13 s(0.00%)p1.00(97.72%)d0.02(2.28%) 0.000000446 - 2.829914838
300 RY*(22)C13 s(1.47%)p1.67(2.45%)d65.29(96.07%) 0.000001635 - 3.449003031
301 RY*(1)H14 s(97.58%)p0.02(2.42%) 0.000730291 - 1.691305402
302 RY*(2)H14 s(0.00%)p1.00(100.00%) 0.000199933 - 1.930715131
303 RY*(3)H14 s(85.06%)p0.18(14.94%) 0.000139272 - 1.814428955
304 RY*(4)H14 s(7.56%)p12.23(92.44%) 0.000050113 - 2.596046049
305 RY*(5)H14 s(9.84%)p9.16(90.16%) 0.000047608 - 2.530243771
306 RY*(1)H15 s(98.87%)p0.01(1.13%) 0.000537528 - 1.144020093
307 RY*(2)H15 s(0.00%)p1.00(100.00%) 0.000203136 - 1.910651961
308 RY*(3)H15 s(93.77%)p0.07(6.23%) 0.000152512 - 2.140651218
309 RY*(4)H15 s(0.45%)p99.99(99.55%) 0.000051248 - 2.564623915
310 RY*(5)H15 s(6.95%)p13.38(93.05%) 0.000038630 - 2.668152912
311 RY*(1)H16 s(97.52%)p0.03(2.48%) 0.000467354 - 1.158932663
312 RY*(2)H16 s(0.00%)p1.00(100.00%) 0.000197215 - 1.907701953
313 RY*(3)H16 s(93.99%)p0.06(6.01%) 0.000155009 - 2.147893013
314 RY*(4)H16 s(5.85%)p16.10(94.15%) 0.000040797 - 2.590126594
315 RY*(5)H16 s(2.68%)p36.29(97.32%) 0.000044456 - 2.568544738
316 RY*(1)H17 s(98.59%)p0.01(1.41%) 0.000515032 - 1.148938251
317 RY*(2)H17 s(0.00%)p1.00(100.00%) 0.000202850 - 1.912322451
318 RY*(3)H17 s(93.19%)p0.07(6.81%) 0.000159515 - 2.146443032
319 RY*(4)H17 s(6.86%)p13.57(93.14%) 0.000039659 - 2.633018236
320 RY*(5)H17 s(1.40%)p70.44(98.60%) 0.000046942 - 2.573996879
321 RY*(1)H18 s(97.42%)p0.03(2.58%) 0.000781171 - 1.310752188
322 RY*(2)H18 s(0.00%)p1.00(100.00%) 0.000189241 - 1.935101846
323 RY*(3)H18 s(86.49%)p0.16(13.51%) 0.000175996 - 2.108368206
324 RY*(4)H18 s(3.64%)p26.47(96.36%) 0.000065838 - 2.632949527
325 RY*(5)H18 s(12.49%)p7.01(87.51%) 0.000036688 - 2.526022358
326 RY*(1)O19 s(3.65%)p25.35(92.43%)d1.08(3.92%) 0.002138593 - 1.106106763
327 RY*(2)O19 s(0.00%)p1.00(95.47%)d0.05(4.53%) 0.001330491 - 0.662641412
328 RY*(3)O19 s(15.48%)p4.90(75.85%)d0.56(8.67%) 0.000373083 - 1.534990801
329 RY*(4)O19 s(33.29%)p0.30(9.86%)d1.71(56.85%) 0.000212379 - 2.006748044
330 RY*(5)O19 s(0.00%)p1.00(1.04%)d95.40(98.96%) 0.000186505 - 1.630912401
331 RY*(6)O19 s(19.01%)p2.56(48.66%)d1.70(32.33%) 0.000155683 - 1.658852947
332 RY*(7)O19 s(5.44%)p5.48(29.80%)d11.92(64.76%) 0.000124555 - 2.298711522
333 RY*(8)O19 s(0.00%)p1.00(80.85%)d0.24(19.15%) 0.000047571 - 1.816193859
334 RY*(9)O19 s(2.09%)p43.53(90.85%)d3.39(7.06%) 0.000050912 - 1.335756863
335 RY*(10)O19 s(33.45%)p1.63(54.51%)d0.36(12.04%) 0.000028029 - 2.145057546
336 RY*(11)O19 s(2.22%)p7.05(15.66%)d36.96(82.12%) 0.000034683 - 2.597767720
337 RY*(12)O19 s(0.00%)p1.00(99.77%)d0.00(0.23%) 0.000000116 - 4.985988607
338 RY*(13)O19 s(99.96%)p0.00(0.03%)d0.00(0.01%) 0.000000032 - 49.510675123
339 RY*(14)O19 s(0.05%)p33.47(1.66%)d99.99(98.29%) 0.000002011 - 6.251128437
340 RY*(15)O19 s(0.00%)p1.00(8.09%)d11.36(91.91%) 0.000000540 - 1.604755785
341 RY*(16)O19 s(0.00%)p1.00(15.03%)d5.65(84.97%) 0.000000366 - 5.927407608
342 RY*(17)O19 s(0.10%)p99.99(97.33%)d26.73(2.57%) 0.000001792 - 5.093013796
343 RY*(18)O19 s(0.00%)p1.00(0.13%)d99.99(99.87%) 0.000000073 - 6.626095749
344 RY*(19)O19 s(2.26%)p32.39(73.12%)d10.91(24.62%) 0.000004855 - 3.770107439
345 RY*(20)O19 s(0.05%)p15.10(0.68%)d99.99(99.27%) 0.000000575 - 6.866679998
346 RY*(21)O19 s(82.91%)p0.11(8.91%)d0.10(8.18%) 0.000008805 - 1.495522038
347 RY*(22)O19 s(0.11%)p13.53(1.55%)d99.99(98.34%) 0.000000159 - 6.694404067
348 RY*(1)H20 s(97.55%)p0.03(2.45%) 0.001252180 - 0.779928224
349 RY*(2)H20 s(73.67%)p0.36(26.33%) 0.000346200 - 2.144515030
350 RY*(3)H20 s(13.33%)p6.50(86.67%) 0.000066368 - 2.357880431
351 RY*(4)H20 s(9.31%)p9.74(90.69%) 0.000076025 - 2.113149799
352 RY*(5)H20 s(6.18%)p15.19(93.82%) 0.000038401 - 2.770983133
353 RY*(1)H21 s(97.55%)p0.03(2.45%) 0.001252180 - 0.779928224
354 RY*(2)H21 s(73.67%)p0.36(26.33%) 0.000346200 - 2.144515030
355 RY*(3)H21 s(13.33%)p6.50(86.67%) 0.000066368 - 2.357880431
356 RY*(4)H21 s(9.31%)p9.74(90.69%) 0.000076025 - 2.113149799
357 RY*(5)H21 s(6.18%)p15.19(93.82%) 0.000038401 - 2.770983134

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 292, 293 1.990840595 - -0.639423512
2 BD(1)C1-O6 294, 295 1.989112675 - -0.813952333
3 BD(1)C1-H20 296, 297 1.984810808 - -0.519718573
4 BD(1)C1-H21 298, 299 1.984810809 - -0.519718573
5 BD(1)C2-H3 300, 301 1.981662280 - -0.509660036
6 BD(1)C2-H4 302, 303 1.988034169 - -0.509083347
7 BD(1)C2-H5 304, 305 1.988034170 - -0.509083347
8 BD(1)O6-C7 306, 307 1.991754445 - -0.919867324
9 BD(1)C7-C8 308, 309 1.973059641 - -0.666832780
10 BD(1)C7-O19 310, 311 1.994879969 - -1.086230455
11 BD(2)C7-O19 312, 313 1.983134737 - -0.385784782
12 BD(1)C8-C9 314, 315 1.972738112 - -0.700329084
13 BD(1)C8-C13 316, 317 1.974549073 - -0.705055770
14 BD(2)C8-C13 318, 319 1.640233314 - -0.259439863
15 BD(1)C9-C10 320, 321 1.978775378 - -0.707794849
16 BD(2)C9-C10 322, 323 1.649711124 - -0.258113114
17 BD(1)C9-H18 324, 325 1.977714138 - -0.516611213
18 BD(1)C10-C11 326, 327 1.979429371 - -0.706646901
19 BD(1)C10-H17 328, 329 1.979499787 - -0.522369132
20 BD(1)C11-C12 330, 331 1.979430701 - -0.707433000
21 BD(2)C11-C12 332, 333 1.648481605 - -0.259905142
22 BD(1)C11-H16 334, 335 1.979821705 - -0.525332778
23 BD(1)C12-C13 336, 337 1.978657988 - -0.708295105
24 BD(1)C12-H15 338, 339 1.979412383 - -0.523191666
25 BD(1)C13-H14 340, 341 1.978341720 - -0.522264815
26 CR(1)C1 342 1.999212138 - -10.106568972
27 CR(1)C2 343 1.999356534 - -10.032434144
28 CR(1)O6 344 1.999710515 - -18.967462517
29 CR(1)C7 345 1.999262785 - -10.183349608
30 CR(1)C8 346 1.998890101 - -10.049919375
31 CR(1)C9 347 1.999076227 - -10.035695952
32 CR(1)C10 348 1.999152241 - -10.037871304
33 CR(1)C11 349 1.999152196 - -10.041941160
34 CR(1)C12 350 1.999153237 - -10.038578501
35 CR(1)C13 351 1.999076951 - -10.038315258
36 CR(1)O19 352 1.999744423 - -18.843717653
37 LP(1)O6 353 1.966376044 - -0.576430679
38 LP(2)O6 354 1.796525230 - -0.330987097
39 LP(1)O19 355 1.979563597 - -0.698142724
40 LP(2)O19 356 1.853086821 - -0.267040990
41 RY*(1)C1 357 0.003641993 - 1.054469725
42 RY*(2)C1 358 0.001870720 - 1.058433501
43 RY*(3)C1 359 0.001844419 - 1.026678077
44 RY*(4)C1 360 0.001074309 - 1.456131894
45 RY*(5)C1 361 0.000758849 - 1.311412053
46 RY*(6)C1 362 0.000723786 - 1.498596464
47 RY*(7)C1 363 0.000307380 - 2.169033649
48 RY*(8)C1 364 0.000154179 - 0.993385343
49 RY*(9)C1 365 0.000137703 - 1.731951834
50 RY*(10)C1 366 0.000082824 - 0.822777455
51 RY*(11)C1 367 0.000043572 - 1.766720313
52 RY*(12)C1 368 0.000032304 - 2.813593900
53 RY*(13)C1 369 0.000003317 - 1.025689600
54 RY*(14)C1 370 0.000004945 - 3.327254730
55 RY*(15)C1 371 0.000000964 - 1.645910090
56 RY*(16)C1 372 0.000000165 - 2.352749303
57 RY*(17)C1 373 0.000001295 - 22.467531918
58 RY*(18)C1 374 0.000007783 - 2.369262825
59 RY*(19)C1 375 0.000001145 - 2.455901451
60 RY*(20)C1 376 0.000000449 - 2.785584300
61 RY*(21)C1 377 0.000005226 - 2.310651668
62 RY*(22)C1 378 0.000003245 - 3.330065435
63 RY*(1)C2 379 0.002140571 - 0.821569641
64 RY*(2)C2 380 0.000720475 - 0.993391184
65 RY*(3)C2 381 0.000440358 - 1.734196508
66 RY*(4)C2 382 0.000217757 - 0.817063646
67 RY*(5)C2 383 0.000119216 - 0.902430124
68 RY*(6)C2 384 0.000092100 - 1.460282129
69 RY*(7)C2 385 0.000030320 - 1.420982817
70 RY*(8)C2 386 0.000009346 - 0.742091923
71 RY*(9)C2 387 0.000003756 - 2.693076896
72 RY*(10)C2 388 0.000006777 - 0.452044366
73 RY*(11)C2 389 0.000003056 - 2.229320954
74 RY*(12)C2 390 0.000002586 - 3.193901607
75 RY*(13)C2 391 0.000012281 - 1.665054394
76 RY*(14)C2 392 0.000002694 - 2.775946200
77 RY*(15)C2 393 0.000010657 - 1.690960247
78 RY*(16)C2 394 0.000008941 - 2.595665809
79 RY*(17)C2 395 0.000005663 - 1.946443949
80 RY*(18)C2 396 0.000009524 - 1.699883957
81 RY*(19)C2 397 0.000000168 - 23.115739758
82 RY*(20)C2 398 0.000002732 - 2.411801047
83 RY*(21)C2 399 0.000004495 - 1.794395804
84 RY*(22)C2 400 0.000003359 - 2.880040162
85 RY*(1)H3 401 0.000538857 - 0.937400990
86 RY*(2)H3 402 0.000148409 - 1.929396371
87 RY*(3)H3 403 0.000101464 - 1.934729305
88 RY*(4)H3 404 0.000064722 - 2.086244248
89 RY*(5)H3 405 0.000012122 - 2.685000278
90 RY*(1)H4 406 0.000939212 - 0.967501052
91 RY*(2)H4 407 0.000197055 - 1.922100864
92 RY*(3)H4 408 0.000113147 - 2.021755281
93 RY*(4)H4 409 0.000073825 - 2.050464217
94 RY*(5)H4 410 0.000041402 - 2.650904524
95 RY*(1)H5 411 0.000939212 - 0.967501052
96 RY*(2)H5 412 0.000197055 - 1.922100864
97 RY*(3)H5 413 0.000113147 - 2.021755281
98 RY*(4)H5 414 0.000073825 - 2.050464217
99 RY*(5)H5 415 0.000041402 - 2.650904523
100 RY*(1)O6 416 0.005215403 - 0.800698712
101 RY*(2)O6 417 0.002789155 - 0.826890932
102 RY*(3)O6 418 0.001698988 - 1.095395674
103 RY*(4)O6 419 0.000866911 - 1.449968122
104 RY*(5)O6 420 0.000659091 - 1.291181597
105 RY*(6)O6 421 0.000585593 - 1.689929286
106 RY*(7)O6 422 0.000231288 - 0.966342597
107 RY*(8)O6 423 0.000167699 - 2.677281951
108 RY*(9)O6 424 0.000138662 - 2.498406208
109 RY*(10)O6 425 0.000092838 - 1.818473483
110 RY*(11)O6 426 0.000069778 - 5.765434501
111 RY*(12)O6 427 0.000045439 - 2.539990162
112 RY*(13)O6 428 0.000021491 - 1.619884748
113 RY*(14)O6 429 0.000029709 - 3.613775929
114 RY*(15)O6 430 0.000000108 - 49.355121053
115 RY*(16)O6 431 0.000000000 - 6.588384843
116 RY*(17)O6 432 0.000005712 - 4.138275675
117 RY*(18)O6 433 0.000000005 - 4.956807691
118 RY*(19)O6 434 0.000003461 - 3.774665023
119 RY*(20)O6 435 0.000007538 - 5.500926047
120 RY*(21)O6 436 0.000003204 - 6.734751337
121 RY*(22)O6 437 0.000000428 - 6.842993975
122 RY*(1)C7 438 0.018641557 - 1.231722334
123 RY*(2)C7 439 0.004930498 - 1.637913051
124 RY*(3)C7 440 0.002545476 - 2.447879441
125 RY*(4)C7 441 0.002498082 - 2.912301857
126 RY*(5)C7 442 0.001057865 - 1.776589495
127 RY*(6)C7 443 0.000670948 - 1.358162925
128 RY*(7)C7 444 0.000621124 - 3.070997305
129 RY*(8)C7 445 0.000232045 - 1.810551832
130 RY*(9)C7 446 0.000218124 - 0.808950008
131 RY*(10)C7 447 0.000145098 - 6.295418466
132 RY*(11)C7 448 0.000094610 - 2.834545429
133 RY*(12)C7 449 0.000046672 - 0.662685662
134 RY*(13)C7 450 0.000050885 - 10.027396933
135 RY*(14)C7 451 0.000020213 - 2.073001342
136 RY*(15)C7 452 0.000023378 - 2.703268250
137 RY*(16)C7 453 0.000002350 - 2.830526532
138 RY*(17)C7 454 0.000002554 - 2.741347640
139 RY*(18)C7 455 0.000004510 - 2.926649856
140 RY*(19)C7 456 0.000007701 - 2.453341929
141 RY*(20)C7 457 0.000003370 - 4.197488509
142 RY*(21)C7 458 0.000006510 - 2.832376284
143 RY*(22)C7 459 0.000003681 - 7.231917897
144 RY*(1)C8 460 0.006780784 - 1.434667897
145 RY*(2)C8 461 0.005766770 - 1.326663873
146 RY*(3)C8 462 0.001032062 - 1.635489360
147 RY*(4)C8 463 0.000934227 - 0.662026747
148 RY*(5)C8 464 0.000797113 - 2.123311634
149 RY*(6)C8 465 0.000563885 - 2.769066087
150 RY*(7)C8 466 0.000515525 - 2.200326582
151 RY*(8)C8 467 0.000324948 - 2.420611543
152 RY*(9)C8 468 0.000216490 - 1.985415229
153 RY*(10)C8 469 0.000162950 - 2.130857125
154 RY*(11)C8 470 0.000150464 - 2.733764248
155 RY*(12)C8 471 0.000124916 - 2.496457561
156 RY*(13)C8 472 0.000092320 - 2.590683995
157 RY*(14)C8 473 0.000036857 - 3.590886486
158 RY*(15)C8 474 0.000032593 - 3.115214914
159 RY*(16)C8 475 0.000035399 - 2.445594830
160 RY*(17)C8 476 0.000028044 - 2.421010976
161 RY*(18)C8 477 0.000019905 - 2.399054799
162 RY*(19)C8 478 0.000001379 - 17.689772079
163 RY*(20)C8 479 0.000009165 - 0.476616788
164 RY*(21)C8 480 0.000000087 - 2.767794197
165 RY*(22)C8 481 0.000002515 - 3.242021953
166 RY*(1)C9 482 0.006479171 - 1.325600709
167 RY*(2)C9 483 0.002510107 - 1.092467759
168 RY*(3)C9 484 0.000969536 - 0.470760824
169 RY*(4)C9 485 0.000870270 - 1.686334773
170 RY*(5)C9 486 0.000585951 - 2.319345270
171 RY*(6)C9 487 0.000387032 - 2.835055665
172 RY*(7)C9 488 0.000291013 - 1.776366350
173 RY*(8)C9 489 0.000154887 - 1.772551068
174 RY*(9)C9 490 0.000135126 - 1.895005492
175 RY*(10)C9 491 0.000112198 - 0.914447746
176 RY*(11)C9 492 0.000073747 - 1.931139060
177 RY*(12)C9 493 0.000056967 - 4.112925040
178 RY*(13)C9 494 0.000030362 - 2.515042926
179 RY*(14)C9 495 0.000027324 - 1.272656951
180 RY*(15)C9 496 0.000012396 - 1.656662645
181 RY*(16)C9 497 0.000011632 - 4.043317191
182 RY*(17)C9 498 0.000004284 - 17.314474683
183 RY*(18)C9 499 0.000004514 - 1.041871344
184 RY*(19)C9 500 0.000000156 - 2.793778146
185 RY*(20)C9 501 0.000005914 - 2.950234872
186 RY*(21)C9 502 0.000000286 - 3.088474323
187 RY*(22)C9 503 0.000001004 - 4.035741580
188 RY*(1)C10 504 0.006403136 - 1.261482031
189 RY*(2)C10 505 0.002163619 - 1.324860591
190 RY*(3)C10 506 0.000822586 - 0.454552595
191 RY*(4)C10 507 0.000738799 - 1.752253283
192 RY*(5)C10 508 0.000574589 - 1.829984302
193 RY*(6)C10 509 0.000334447 - 2.889028619
194 RY*(7)C10 510 0.000167351 - 2.664033859
195 RY*(8)C10 511 0.000113558 - 1.753029615
196 RY*(9)C10 512 0.000063615 - 1.556397930
197 RY*(10)C10 513 0.000042733 - 3.149122812
198 RY*(11)C10 514 0.000017473 - 2.619821382
199 RY*(12)C10 515 0.000002843 - 2.785190401
200 RY*(13)C10 516 0.000012009 - 1.279174046
201 RY*(14)C10 517 0.000006784 - 2.616254675
202 RY*(15)C10 518 0.000002138 - 0.425199197
203 RY*(16)C10 519 0.000003622 - 1.354756135
204 RY*(17)C10 520 0.000009115 - 1.604237376
205 RY*(18)C10 521 0.000006614 - 2.807700905
206 RY*(19)C10 522 0.000010315 - 2.226105293
207 RY*(20)C10 523 0.000001467 - 19.370406793
208 RY*(21)C10 524 0.000006335 - 2.871592683
209 RY*(22)C10 525 0.000001313 - 3.330082252
210 RY*(1)C11 526 0.006566227 - 1.253244104
211 RY*(2)C11 527 0.002189180 - 1.326378029
212 RY*(3)C11 528 0.000868346 - 1.698409313
213 RY*(4)C11 529 0.000795352 - 0.463265634
214 RY*(5)C11 530 0.000697720 - 1.373434631
215 RY*(6)C11 531 0.000375640 - 3.003204532
216 RY*(7)C11 532 0.000167264 - 2.507938318
217 RY*(8)C11 533 0.000117992 - 1.400190005
218 RY*(9)C11 534 0.000051171 - 2.776246478
219 RY*(10)C11 535 0.000034852 - 2.372818798
220 RY*(11)C11 536 0.000025905 - 2.705388169
221 RY*(12)C11 537 0.000016984 - 2.941619048
222 RY*(13)C11 538 0.000001167 - 19.526694555
223 RY*(14)C11 539 0.000002132 - 2.696333057
224 RY*(15)C11 540 0.000000414 - 1.447921952
225 RY*(16)C11 541 0.000000536 - 1.377554217
226 RY*(17)C11 542 0.000000391 - 1.642150286
227 RY*(18)C11 543 0.000000667 - 2.644568260
228 RY*(19)C11 544 0.000001841 - 2.102097040
229 RY*(20)C11 545 0.000000369 - 0.372001843
230 RY*(21)C11 546 0.000000009 - 2.779232616
231 RY*(22)C11 547 0.000000896 - 3.440560109
232 RY*(1)C12 548 0.006443032 - 1.246226017
233 RY*(2)C12 549 0.002132362 - 1.302507473
234 RY*(3)C12 550 0.000887536 - 0.470917054
235 RY*(4)C12 551 0.000751580 - 1.807193978
236 RY*(5)C12 552 0.000524582 - 1.824460505
237 RY*(6)C12 553 0.000334956 - 2.865420948
238 RY*(7)C12 554 0.000149048 - 3.276978134
239 RY*(8)C12 555 0.000115714 - 1.826392008
240 RY*(9)C12 556 0.000052659 - 1.205588058
241 RY*(10)C12 557 0.000058315 - 1.457199541
242 RY*(11)C12 558 0.000040557 - 3.038498914
243 RY*(12)C12 559 0.000015255 - 2.797467346
244 RY*(13)C12 560 0.000012899 - 2.502428575
245 RY*(14)C12 561 0.000011893 - 3.067029329
246 RY*(15)C12 562 0.000010872 - 0.703251714
247 RY*(16)C12 563 0.000000031 - 3.210402471
248 RY*(17)C12 564 0.000000339 - 2.802857495
249 RY*(18)C12 565 0.000000285 - 1.248766446
250 RY*(19)C12 566 0.000001023 - 0.518046290
251 RY*(20)C12 567 0.000005310 - 2.986552640
252 RY*(21)C12 568 0.000001996 - 18.531499055
253 RY*(22)C12 569 0.000002805 - 3.265579659
254 RY*(1)C13 570 0.006204465 - 1.302257800
255 RY*(2)C13 571 0.002306979 - 1.198813110
256 RY*(3)C13 572 0.001142930 - 0.521606318
257 RY*(4)C13 573 0.000829104 - 1.888418887
258 RY*(5)C13 574 0.000584433 - 2.007527833
259 RY*(6)C13 575 0.000403952 - 2.855487831
260 RY*(7)C13 576 0.000233623 - 2.213858784
261 RY*(8)C13 577 0.000148715 - 1.947868971
262 RY*(9)C13 578 0.000102694 - 0.957326909
263 RY*(10)C13 579 0.000111641 - 1.723463680
264 RY*(11)C13 580 0.000062328 - 2.068352177
265 RY*(12)C13 581 0.000032136 - 3.666308275
266 RY*(13)C13 582 0.000038047 - 3.075134105
267 RY*(14)C13 583 0.000014918 - 3.020878970
268 RY*(15)C13 584 0.000011155 - 2.082644926
269 RY*(16)C13 585 0.000002159 - 1.898493100
270 RY*(17)C13 586 0.000004238 - 18.446271389
271 RY*(18)C13 587 0.000003654 - 2.984395713
272 RY*(19)C13 588 0.000008672 - 0.397114269
273 RY*(20)C13 589 0.000010658 - 2.491350294
274 RY*(21)C13 590 0.000000446 - 2.829914838
275 RY*(22)C13 591 0.000001635 - 3.449003031
276 RY*(1)H14 592 0.000730291 - 1.691305402
277 RY*(2)H14 593 0.000199933 - 1.930715131
278 RY*(3)H14 594 0.000139272 - 1.814428955
279 RY*(4)H14 595 0.000050113 - 2.596046049
280 RY*(5)H14 596 0.000047608 - 2.530243771
281 RY*(1)H15 597 0.000537528 - 1.144020093
282 RY*(2)H15 598 0.000203136 - 1.910651961
283 RY*(3)H15 599 0.000152512 - 2.140651218
284 RY*(4)H15 600 0.000051248 - 2.564623915
285 RY*(5)H15 601 0.000038630 - 2.668152912
286 RY*(1)H16 602 0.000467354 - 1.158932663
287 RY*(2)H16 603 0.000197215 - 1.907701953
288 RY*(3)H16 604 0.000155009 - 2.147893013
289 RY*(4)H16 605 0.000040797 - 2.590126594
290 RY*(5)H16 606 0.000044456 - 2.568544738
291 RY*(1)H17 607 0.000515032 - 1.148938251
292 RY*(2)H17 608 0.000202850 - 1.912322451
293 RY*(3)H17 609 0.000159515 - 2.146443032
294 RY*(4)H17 610 0.000039659 - 2.633018236
295 RY*(5)H17 611 0.000046942 - 2.573996879
296 RY*(1)H18 612 0.000781171 - 1.310752188
297 RY*(2)H18 613 0.000189241 - 1.935101846
298 RY*(3)H18 614 0.000175996 - 2.108368206
299 RY*(4)H18 615 0.000065838 - 2.632949527
300 RY*(5)H18 616 0.000036688 - 2.526022358
301 RY*(1)O19 617 0.002138593 - 1.106106763
302 RY*(2)O19 618 0.001330491 - 0.662641412
303 RY*(3)O19 619 0.000373083 - 1.534990801
304 RY*(4)O19 620 0.000212379 - 2.006748044
305 RY*(5)O19 621 0.000186505 - 1.630912401
306 RY*(6)O19 622 0.000155683 - 1.658852947
307 RY*(7)O19 623 0.000124555 - 2.298711522
308 RY*(8)O19 624 0.000047571 - 1.816193859
309 RY*(9)O19 625 0.000050912 - 1.335756863
310 RY*(10)O19 626 0.000028029 - 2.145057546
311 RY*(11)O19 627 0.000034683 - 2.597767720
312 RY*(12)O19 628 0.000000116 - 4.985988607
313 RY*(13)O19 629 0.000000032 - 49.510675123
314 RY*(14)O19 630 0.000002011 - 6.251128437
315 RY*(15)O19 631 0.000000540 - 1.604755785
316 RY*(16)O19 632 0.000000366 - 5.927407608
317 RY*(17)O19 633 0.000001792 - 5.093013796
318 RY*(18)O19 634 0.000000073 - 6.626095749
319 RY*(19)O19 635 0.000004855 - 3.770107439
320 RY*(20)O19 636 0.000000575 - 6.866679998
321 RY*(21)O19 637 0.000008805 - 1.495522038
322 RY*(22)O19 638 0.000000159 - 6.694404067
323 RY*(1)H20 639 0.001252180 - 0.779928224
324 RY*(2)H20 640 0.000346200 - 2.144515030
325 RY*(3)H20 641 0.000066368 - 2.357880431
326 RY*(4)H20 642 0.000076025 - 2.113149799
327 RY*(5)H20 643 0.000038401 - 2.770983133
328 RY*(1)H21 644 0.001252180 - 0.779928224
329 RY*(2)H21 645 0.000346200 - 2.144515030
330 RY*(3)H21 646 0.000066368 - 2.357880431
331 RY*(4)H21 647 0.000076025 - 2.113149799
332 RY*(5)H21 648 0.000038401 - 2.770983134
333 BD*(1)C1-C2 0.007327685 - 0.382417667
334 BD*(1)C1-O6 0.032855476 - 0.246501728
335 BD*(1)C1-H20 0.020804469 - 0.385137543
336 BD*(1)C1-H21 0.020804469 - 0.385137543
337 BD*(1)C2-H3 0.004275892 - 0.386744695
338 BD*(1)C2-H4 0.008424102 - 0.391291791
339 BD*(1)C2-H5 0.008424102 - 0.391291791
340 BD*(1)O6-C7 0.098729817 - 0.357658570
341 BD*(1)C7-C8 0.065184665 - 0.416756053
342 BD*(1)C7-O19 0.018431968 - 0.605431578
343 BD*(2)C7-O19 0.255975523 - 0.002690202
344 BD*(1)C8-C9 0.021586053 - 0.560045849
345 BD*(1)C8-C13 0.022864597 - 0.559963290
346 BD*(2)C8-C13 0.368136654 - 0.022790235
347 BD*(1)C9-C10 0.015157885 - 0.572155499
348 BD*(2)C9-C10 0.297755077 - 0.025866998
349 BD*(1)C9-H18 0.014213951 - 0.440407232
350 BD*(1)C10-C11 0.016577576 - 0.562674340
351 BD*(1)C10-H17 0.014218495 - 0.428457120
352 BD*(1)C11-C12 0.016453963 - 0.563043940
353 BD*(2)C11-C12 0.325998589 - 0.021173194
354 BD*(1)C11-H16 0.013906612 - 0.427188216
355 BD*(1)C12-C13 0.015875289 - 0.568847771
356 BD*(1)C12-H15 0.014128819 - 0.427054189
357 BD*(1)C13-H14 0.013904904 - 0.438278258

Quote

I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown