WebMO Job Summary

199107: C9H8O3 methyl 4-formylbenzoate conformer 1, 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 C9H8O3
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -573.629016633 Hartree
Dipole Moment 2.2937 Debye
Server class (200175)
CPU time 383.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.0988645 0.10336699331
b 0.4379505 0.01460845623
c 0.3846496 0.01283052958

Partial Charges

Atom Symbol Charge
1 C -0.093821  
2 O -0.437556  
3 C 0.790507  
4 C 0.304704  
5 C -0.337776  
6 C -0.416328  
7 C 0.507762  
8 C -0.341639  
9 C -0.323232  
10 H 0.119542  
11 H 0.125665  
12 C 0.238364  
13 O -0.393319  
14 H 0.086938  
15 H 0.097922  
16 H 0.128897  
17 O -0.490110  
18 H 0.136895  
19 H 0.148292  
20 H 0.148292  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.18633
2 - 2 - -19.13408
3 - 2 - -19.12564
4 - 2 - -10.3177
5 - 2 - -10.27253
6 - 2 - -10.23682
7 - 2 - -10.21558
8 - 2 - -10.20767
9 - 2 - -10.20666
10 - 2 - -10.20348
11 - 2 - -10.20253
12 - 2 - -10.20146
13 - 2 - -1.1258
14 - 2 - -1.0637
15 - 2 - -1.03757
16 - 2 - -0.89386
17 - 2 - -0.80812
18 - 2 - -0.77994
19 - 2 - -0.74799
20 - 2 - -0.68093
21 - 2 - -0.64191
22 - 2 - -0.60488
23 - 2 - -0.58464
24 - 2 - -0.55519
25 - 2 - -0.52214
26 - 2 - -0.50187
27 - 2 - -0.49519
28 - 2 - -0.48035
29 - 2 - -0.47244
30 - 2 - -0.45355
31 - 2 - -0.4477
32 - 2 - -0.44234
33 - 2 - -0.43202
34 - 2 - -0.4191
35 - 2 - -0.40271
36 - 2 - -0.38297
37 - 2 - -0.3799
38 - 2 - -0.36911
39 - 2 - -0.32642
40 - 2 - -0.30001
41 - 2 - -0.28823
42 - 2 - -0.28448
43 - 2 - -0.27636
44 - 0 - -0.09961
45 - 0 - -0.04068
46 - 0 - -0.02258
47 - 0 - -0.00354
48 - 0 - 0.0052
49 - 0 - 0.01601
50 - 0 - 0.02781
51 - 0 - 0.02831
52 - 0 - 0.03582
53 - 0 - 0.03676
54 - 0 - 0.04202
55 - 0 - 0.05262
56 - 0 - 0.05884
57 - 0 - 0.06637
58 - 0 - 0.07283
59 - 0 - 0.07432
60 - 0 - 0.08246
61 - 0 - 0.0885
62 - 0 - 0.09098
63 - 0 - 0.11585
64 - 0 - 0.11776
65 - 0 - 0.1234
66 - 0 - 0.12918
67 - 0 - 0.13081
68 - 0 - 0.13852
69 - 0 - 0.14072
70 - 0 - 0.14341
71 - 0 - 0.14652
72 - 0 - 0.1495
73 - 0 - 0.15198
74 - 0 - 0.15978
75 - 0 - 0.17063
76 - 0 - 0.17915
77 - 0 - 0.18477
78 - 0 - 0.1898
79 - 0 - 0.19153
80 - 0 - 0.19333
81 - 0 - 0.19763
82 - 0 - 0.20699
83 - 0 - 0.21171
84 - 0 - 0.2135
85 - 0 - 0.22209
86 - 0 - 0.22902
87 - 0 - 0.23215
88 - 0 - 0.23895
89 - 0 - 0.24542
90 - 0 - 0.24561
91 - 0 - 0.25578
92 - 0 - 0.26965
93 - 0 - 0.27047
94 - 0 - 0.27944
95 - 0 - 0.28059
96 - 0 - 0.28866
97 - 0 - 0.29127
98 - 0 - 0.29544
99 - 0 - 0.29648
100 - 0 - 0.31549
101 - 0 - 0.31944
102 - 0 - 0.32264
103 - 0 - 0.33374
104 - 0 - 0.33934
105 - 0 - 0.34128
106 - 0 - 0.35728
107 - 0 - 0.37147
108 - 0 - 0.39048
109 - 0 - 0.40067
110 - 0 - 0.41292
111 - 0 - 0.41622
112 - 0 - 0.4486
113 - 0 - 0.45196
114 - 0 - 0.45444
115 - 0 - 0.46413
116 - 0 - 0.46993
117 - 0 - 0.49221
118 - 0 - 0.50099
119 - 0 - 0.5044
120 - 0 - 0.50591
121 - 0 - 0.5196
122 - 0 - 0.52174
123 - 0 - 0.53026
124 - 0 - 0.53982
125 - 0 - 0.55675
126 - 0 - 0.56088
127 - 0 - 0.56958
128 - 0 - 0.57238
129 - 0 - 0.58309
130 - 0 - 0.58869
131 - 0 - 0.58941
132 - 0 - 0.61163
133 - 0 - 0.61584
134 - 0 - 0.62188
135 - 0 - 0.6326
136 - 0 - 0.64109
137 - 0 - 0.65252
138 - 0 - 0.66573
139 - 0 - 0.66938
140 - 0 - 0.67807
141 - 0 - 0.68469
142 - 0 - 0.68568
143 - 0 - 0.69898
144 - 0 - 0.71047
145 - 0 - 0.71685
146 - 0 - 0.72251
147 - 0 - 0.7356
148 - 0 - 0.73919
149 - 0 - 0.7601
150 - 0 - 0.76589
151 - 0 - 0.77395
152 - 0 - 0.7987
153 - 0 - 0.81308
154 - 0 - 0.82329
155 - 0 - 0.82441
156 - 0 - 0.82878
157 - 0 - 0.83876
158 - 0 - 0.84703
159 - 0 - 0.85883
160 - 0 - 0.8775
161 - 0 - 0.88711
162 - 0 - 0.8968
163 - 0 - 0.92343
164 - 0 - 0.92418
165 - 0 - 0.9464
166 - 0 - 0.96407
167 - 0 - 0.98836
168 - 0 - 1.00648
169 - 0 - 1.01095
170 - 0 - 1.04819
171 - 0 - 1.0579
172 - 0 - 1.06773
173 - 0 - 1.0742
174 - 0 - 1.08139
175 - 0 - 1.08799
176 - 0 - 1.10278
177 - 0 - 1.1074
178 - 0 - 1.13166
179 - 0 - 1.13897
180 - 0 - 1.14483
181 - 0 - 1.15864
182 - 0 - 1.15977
183 - 0 - 1.16947
184 - 0 - 1.19563
185 - 0 - 1.224
186 - 0 - 1.22411
187 - 0 - 1.23062
188 - 0 - 1.23583
189 - 0 - 1.25381
190 - 0 - 1.27619
191 - 0 - 1.27718
192 - 0 - 1.29208
193 - 0 - 1.31663
194 - 0 - 1.32382
195 - 0 - 1.32792
196 - 0 - 1.33501
197 - 0 - 1.37961
198 - 0 - 1.41063
199 - 0 - 1.42383
200 - 0 - 1.42866
201 - 0 - 1.43916
202 - 0 - 1.44684
203 - 0 - 1.48414
204 - 0 - 1.51517
205 - 0 - 1.52386
206 - 0 - 1.5288
207 - 0 - 1.53313
208 - 0 - 1.57695
209 - 0 - 1.59226
210 - 0 - 1.61137
211 - 0 - 1.61519
212 - 0 - 1.64461
213 - 0 - 1.65544
214 - 0 - 1.6941
215 - 0 - 1.71782
216 - 0 - 1.75741
217 - 0 - 1.75845
218 - 0 - 1.76257
219 - 0 - 1.76479
220 - 0 - 1.78111
221 - 0 - 1.81358
222 - 0 - 1.81827
223 - 0 - 1.86315
224 - 0 - 1.87655
225 - 0 - 1.893
226 - 0 - 1.89388
227 - 0 - 1.95102
228 - 0 - 1.95331
229 - 0 - 1.97839
230 - 0 - 1.98749
231 - 0 - 2.04824
232 - 0 - 2.09474
233 - 0 - 2.11903
234 - 0 - 2.14506
235 - 0 - 2.14779
236 - 0 - 2.17225
237 - 0 - 2.20312
238 - 0 - 2.2211
239 - 0 - 2.28302
240 - 0 - 2.29523
241 - 0 - 2.31479
242 - 0 - 2.33042
243 - 0 - 2.37486
244 - 0 - 2.40369
245 - 0 - 2.46964
246 - 0 - 2.49156
247 - 0 - 2.52048
248 - 0 - 2.55535
249 - 0 - 2.56632
250 - 0 - 2.62372
251 - 0 - 2.62544
252 - 0 - 2.63194
253 - 0 - 2.65226
254 - 0 - 2.68044
255 - 0 - 2.68695
256 - 0 - 2.71657
257 - 0 - 2.71826
258 - 0 - 2.74214
259 - 0 - 2.75536
260 - 0 - 2.75718
261 - 0 - 2.76369
262 - 0 - 2.8073
263 - 0 - 2.85802
264 - 0 - 2.85815
265 - 0 - 2.86944
266 - 0 - 2.90051
267 - 0 - 2.93122
268 - 0 - 2.9958
269 - 0 - 3.03407
270 - 0 - 3.04446
271 - 0 - 3.08273
272 - 0 - 3.08414
273 - 0 - 3.09243
274 - 0 - 3.10236
275 - 0 - 3.10691
276 - 0 - 3.13556
277 - 0 - 3.14295
278 - 0 - 3.14482
279 - 0 - 3.23306
280 - 0 - 3.23601
281 - 0 - 3.26755
282 - 0 - 3.28188
283 - 0 - 3.28728
284 - 0 - 3.30295
285 - 0 - 3.30434
286 - 0 - 3.34312
287 - 0 - 3.35737
288 - 0 - 3.37207
289 - 0 - 3.38851
290 - 0 - 3.39089
291 - 0 - 3.39537
292 - 0 - 3.40522
293 - 0 - 3.4439
294 - 0 - 3.46637
295 - 0 - 3.49223
296 - 0 - 3.50479
297 - 0 - 3.50925
298 - 0 - 3.52082
299 - 0 - 3.5364
300 - 0 - 3.55938
301 - 0 - 3.57015
302 - 0 - 3.57774
303 - 0 - 3.6105
304 - 0 - 3.61405
305 - 0 - 3.61619
306 - 0 - 3.62372
307 - 0 - 3.64719
308 - 0 - 3.68352
309 - 0 - 3.69296
310 - 0 - 3.72929
311 - 0 - 3.76595
312 - 0 - 3.79522
313 - 0 - 3.82671
314 - 0 - 3.84176
315 - 0 - 3.8566
316 - 0 - 3.87561
317 - 0 - 3.9045
318 - 0 - 3.94707
319 - 0 - 3.96706
320 - 0 - 3.99387
321 - 0 - 4.01884
322 - 0 - 4.0415
323 - 0 - 4.09018
324 - 0 - 4.10786
325 - 0 - 4.14429
326 - 0 - 4.16809
327 - 0 - 4.17214
328 - 0 - 4.18901
329 - 0 - 4.24099
330 - 0 - 4.52639
331 - 0 - 4.62034
332 - 0 - 4.65286
333 - 0 - 4.79836
334 - 0 - 4.91592
335 - 0 - 4.97443
336 - 0 - 5.02874
337 - 0 - 5.055
338 - 0 - 5.22873
339 - 0 - 5.29487
340 - 0 - 5.317
341 - 0 - 5.44013
342 - 0 - 5.81536
343 - 0 - 6.03748
344 - 0 - 6.11303
345 - 0 - 6.75941
346 - 0 - 6.78058
347 - 0 - 6.85081
348 - 0 - 6.89273
349 - 0 - 6.91845
350 - 0 - 6.99369
351 - 0 - 7.00251
352 - 0 - 7.04569
353 - 0 - 7.10316
354 - 0 - 7.20538
355 - 0 - 7.22361
356 - 0 - 7.24183
357 - 0 - 7.27902
358 - 0 - 7.44971
359 - 0 - 7.50772
360 - 0 - 23.71789
361 - 0 - 23.93038
362 - 0 - 23.98827
363 - 0 - 24.00241
364 - 0 - 24.03831
365 - 0 - 24.14667
366 - 0 - 24.15801
367 - 0 - 24.16471
368 - 0 - 24.20956
369 - 0 - 49.97578
370 - 0 - 49.99044
371 - 0 - 50.06139
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.20811  
2 O -0.55535  
3 C 0.80861  
4 C -0.12872  
5 C -0.15963  
6 C -0.16499  
7 C -0.14827  
8 C -0.15228  
9 C -0.16404  
10 H 0.22803  
11 H 0.23006  
12 C 0.42820  
13 O -0.52914  
14 H 0.10851  
15 H 0.21162  
16 H 0.23452  
17 O -0.60181  
18 H 0.18621  
19 H 0.18830  
20 H 0.18830  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999242763 - -10.113260348
2 C1 Val(2S) 1.092867597 - -0.293708994
3 C1 Ryd(4S) 0.002031634 - 0.889342595
4 C1 Ryd(3S) 0.000048015 - 0.766088213
5 C1 Ryd(5S) 0.000003091 - 23.389705514
6 C1 Val(2p) 1.131068627 - -0.121625484
7 C1 Ryd(3p) 0.002539309 - 0.763472639
8 C1 Ryd(4p) 0.000207837 - 1.209844110
9 C1 Ryd(5p) 0.000059234 - 1.966524644
10 C1 Val(2p) 0.769737083 - -0.095415444
11 C1 Ryd(3p) 0.003192030 - 0.589029928
12 C1 Ryd(4p) 0.000162207 - 1.232205304
13 C1 Ryd(5p) 0.000034233 - 1.989490499
14 C1 Val(2p) 1.201120377 - -0.127034968
15 C1 Ryd(3p) 0.000574918 - 0.588996282
16 C1 Ryd(4p) 0.000302489 - 1.175024408
17 C1 Ryd(5p) 0.000024354 - 1.980201104
18 C1 Ryd(4d) 0.000891300 - 2.689525266
19 C1 Ryd(3d) 0.000192766 - 2.577386420
20 C1 Ryd(4d) 0.000332131 - 2.516286818
21 C1 Ryd(3d) 0.000205826 - 2.387093890
22 C1 Ryd(4d) 0.001298790 - 2.674785539
23 C1 Ryd(3d) 0.000051351 - 2.186273962
24 C1 Ryd(4d) 0.001062122 - 2.870120870
25 C1 Ryd(3d) 0.000047183 - 2.492581962
26 C1 Ryd(4d) 0.000705174 - 2.734178509
27 C1 Ryd(3d) 0.000109903 - 2.553108115
28 O2 Cor(1S) 1.999719494 - -18.987305393
29 O2 Val(2S) 1.622175312 - -0.907826467
30 O2 Ryd(4S) 0.001393586 - 1.294308013
31 O2 Ryd(3S) 0.000159024 - 1.234854567
32 O2 Ryd(5S) 0.000000494 - 49.460204279
33 O2 Val(2p) 1.530063561 - -0.353219825
34 O2 Ryd(4p) 0.002129350 - 0.822333184
35 O2 Ryd(3p) 0.000909212 - 0.803263798
36 O2 Ryd(5p) 0.000115196 - 5.218149390
37 O2 Val(2p) 1.591884471 - -0.349659439
38 O2 Ryd(4p) 0.001381442 - 1.185443568
39 O2 Ryd(3p) 0.000754719 - 0.966342324
40 O2 Ryd(5p) 0.000029430 - 5.131605244
41 O2 Val(2p) 1.788394586 - -0.343416938
42 O2 Ryd(3p) 0.002550454 - 0.585300930
43 O2 Ryd(4p) 0.000329287 - 0.692314480
44 O2 Ryd(5p) 0.000001692 - 4.914061078
45 O2 Ryd(3d) 0.002629633 - 1.775203827
46 O2 Ryd(4d) 0.000084484 - 6.942858399
47 O2 Ryd(3d) 0.002160598 - 1.534686878
48 O2 Ryd(4d) 0.000048792 - 6.779883339
49 O2 Ryd(3d) 0.001339373 - 1.470836747
50 O2 Ryd(4d) 0.000055923 - 6.761719299
51 O2 Ryd(3d) 0.004548228 - 2.099925716
52 O2 Ryd(4d) 0.000060920 - 7.086759497
53 O2 Ryd(3d) 0.002425659 - 1.750752066
54 O2 Ryd(4d) 0.000004064 - 6.865942673
55 C3 Cor(1S) 1.999265705 - -10.198389727
56 C3 Val(2S) 0.754885254 - -0.142405557
57 C3 Ryd(4S) 0.002947920 - 1.188517148
58 C3 Ryd(3S) 0.000114435 - 0.965347679
59 C3 Ryd(5S) 0.000051792 - 21.643441272
60 C3 Val(2p) 0.718180808 - -0.033124644
61 C3 Ryd(4p) 0.013613875 - 1.313491611
62 C3 Ryd(3p) 0.000222122 - 0.612749449
63 C3 Ryd(5p) 0.000228841 - 2.554688781
64 C3 Val(2p) 0.911484581 - -0.055799634
65 C3 Ryd(4p) 0.011419882 - 1.439463949
66 C3 Ryd(3p) 0.000278634 - 0.502168359
67 C3 Ryd(5p) 0.000201352 - 2.208571885
68 C3 Val(2p) 0.769861666 - -0.144184760
69 C3 Ryd(4p) 0.000656940 - 0.778335413
70 C3 Ryd(3p) 0.000522998 - 0.416349543
71 C3 Ryd(5p) 0.000189080 - 2.425454691
72 C3 Ryd(3d) 0.001120566 - 3.532115614
73 C3 Ryd(4d) 0.000110915 - 3.602009518
74 C3 Ryd(4d) 0.001637784 - 2.764814766
75 C3 Ryd(3d) 0.000084461 - 2.514874828
76 C3 Ryd(4d) 0.001105722 - 2.639616409
77 C3 Ryd(3d) 0.000111129 - 2.482604624
78 C3 Ryd(4d) 0.002433476 - 3.524208166
79 C3 Ryd(3d) 0.000105879 - 3.264074102
80 C3 Ryd(3d) 0.000334478 - 2.896524875
81 C3 Ryd(4d) 0.000224527 - 3.024149762
82 C4 Cor(1S) 1.998897745 - -10.071204286
83 C4 Val(2S) 0.912860215 - -0.177118109
84 C4 Ryd(3S) 0.001175546 - 1.127484373
85 C4 Ryd(4S) 0.000089336 - 1.907372994
86 C4 Ryd(5S) 0.000005971 - 20.672539990
87 C4 Val(2p) 1.103503015 - -0.092536253
88 C4 Ryd(4p) 0.006185564 - 1.261570212
89 C4 Ryd(3p) 0.000218852 - 0.784370427
90 C4 Ryd(5p) 0.000158212 - 3.440166780
91 C4 Val(2p) 1.073488153 - -0.099466022
92 C4 Ryd(4p) 0.006269577 - 1.333179426
93 C4 Ryd(3p) 0.000130244 - 0.860933338
94 C4 Ryd(5p) 0.000137120 - 3.378198059
95 C4 Val(2p) 1.018845692 - -0.137818899
96 C4 Ryd(4p) 0.000614105 - 0.575283720
97 C4 Ryd(3p) 0.000143534 - 0.569409512
98 C4 Ryd(5p) 0.000029905 - 2.562289348
99 C4 Ryd(3d) 0.001237006 - 1.962929219
100 C4 Ryd(4d) 0.000655042 - 3.715326295
101 C4 Ryd(3d) 0.000399202 - 1.128019678
102 C4 Ryd(4d) 0.000257460 - 3.302631230
103 C4 Ryd(3d) 0.000240962 - 1.078849118
104 C4 Ryd(4d) 0.000156321 - 3.305499550
105 C4 Ryd(3d) 0.000852606 - 2.230839170
106 C4 Ryd(4d) 0.000726538 - 3.741564470
107 C4 Ryd(3d) 0.001383152 - 1.781695161
108 C4 Ryd(4d) 0.000059952 - 3.511411775
109 C5 Cor(1S) 1.999075548 - -10.052723825
110 C5 Val(2S) 0.945403730 - -0.182933222
111 C5 Ryd(3S) 0.001521476 - 1.156211299
112 C5 Ryd(4S) 0.000078841 - 1.462820729
113 C5 Ryd(5S) 0.000015655 - 20.834771531
114 C5 Val(2p) 1.107598299 - -0.075094969
115 C5 Ryd(4p) 0.005281318 - 0.943741058
116 C5 Ryd(3p) 0.000322011 - 0.512016825
117 C5 Ryd(5p) 0.000143491 - 3.474850658
118 C5 Val(2p) 1.138153736 - -0.078541542
119 C5 Ryd(4p) 0.005446656 - 1.150071189
120 C5 Ryd(3p) 0.000308630 - 0.533927921
121 C5 Ryd(5p) 0.000137983 - 3.519850855
122 C5 Val(2p) 0.949807491 - -0.130850604
123 C5 Ryd(4p) 0.000840599 - 0.513050347
124 C5 Ryd(3p) 0.000396301 - 0.305533813
125 C5 Ryd(5p) 0.000023765 - 2.774732602
126 C5 Ryd(3d) 0.000661712 - 2.204239827
127 C5 Ryd(4d) 0.000776180 - 3.677310923
128 C5 Ryd(3d) 0.000300561 - 1.355062919
129 C5 Ryd(4d) 0.000087540 - 3.040670080
130 C5 Ryd(3d) 0.000327987 - 1.323597968
131 C5 Ryd(4d) 0.000124792 - 3.003152121
132 C5 Ryd(3d) 0.000929921 - 2.108646445
133 C5 Ryd(4d) 0.000404179 - 3.604736168
134 C5 Ryd(3d) 0.001388082 - 1.828124854
135 C5 Ryd(4d) 0.000074624 - 3.335449984
136 C6 Cor(1S) 1.999075789 - -10.057090948
137 C6 Val(2S) 0.942425470 - -0.186453071
138 C6 Ryd(4S) 0.000959097 - 1.427943725
139 C6 Ryd(3S) 0.000105027 - 1.252944007
140 C6 Ryd(5S) 0.000016353 - 20.688856088
141 C6 Val(2p) 1.170071443 - -0.082087707
142 C6 Ryd(4p) 0.006168948 - 1.123876851
143 C6 Ryd(3p) 0.000285732 - 0.391137013
144 C6 Ryd(5p) 0.000061637 - 3.486738283
145 C6 Val(2p) 1.066317824 - -0.075741918
146 C6 Ryd(4p) 0.004170830 - 0.876076421
147 C6 Ryd(3p) 0.000371124 - 0.622494477
148 C6 Ryd(5p) 0.000217883 - 3.509714609
149 C6 Val(2p) 0.968500181 - -0.136573754
150 C6 Ryd(4p) 0.000881778 - 0.488709975
151 C6 Ryd(3p) 0.000423801 - 0.306222209
152 C6 Ryd(5p) 0.000023603 - 2.773766435
153 C6 Ryd(3d) 0.000889262 - 2.122275441
154 C6 Ryd(4d) 0.000423498 - 3.530181273
155 C6 Ryd(3d) 0.000350697 - 1.380815659
156 C6 Ryd(4d) 0.000053243 - 2.880777914
157 C6 Ryd(3d) 0.000274145 - 1.468812050
158 C6 Ryd(4d) 0.000095879 - 2.978152137
159 C6 Ryd(3d) 0.000711762 - 2.278982748
160 C6 Ryd(4d) 0.000736384 - 3.634763442
161 C6 Ryd(3d) 0.001293882 - 1.889858707
162 C6 Ryd(4d) 0.000083340 - 3.252632060
163 C7 Cor(1S) 1.998955942 - -10.063314729
164 C7 Val(2S) 0.920346983 - -0.175576201
165 C7 Ryd(3S) 0.001327217 - 0.964078448
166 C7 Ryd(4S) 0.000071125 - 2.519764375
167 C7 Ryd(5S) 0.000009986 - 20.102736059
168 C7 Val(2p) 1.102547435 - -0.087353124
169 C7 Ryd(4p) 0.004010072 - 1.278439757
170 C7 Ryd(3p) 0.000222092 - 0.576434784
171 C7 Ryd(5p) 0.000155660 - 3.467744941
172 C7 Val(2p) 1.088280438 - -0.094470958
173 C7 Ryd(4p) 0.007254287 - 1.359246922
174 C7 Ryd(3p) 0.000127022 - 0.800106597
175 C7 Ryd(5p) 0.000112977 - 3.377714847
176 C7 Val(2p) 1.018840208 - -0.134056677
177 C7 Ryd(4p) 0.000622779 - 0.568521213
178 C7 Ryd(3p) 0.000203030 - 0.486738491
179 C7 Ryd(5p) 0.000028080 - 2.612922827
180 C7 Ryd(3d) 0.000948631 - 1.955457937
181 C7 Ryd(4d) 0.000785249 - 3.696340949
182 C7 Ryd(3d) 0.000246956 - 1.175819682
183 C7 Ryd(4d) 0.000237614 - 3.265641100
184 C7 Ryd(3d) 0.000217865 - 1.107111647
185 C7 Ryd(4d) 0.000116515 - 3.242862853
186 C7 Ryd(3d) 0.000715223 - 2.109114568
187 C7 Ryd(4d) 0.000807541 - 3.705627667
188 C7 Ryd(3d) 0.001043405 - 1.668788504
189 C7 Ryd(4d) 0.000037172 - 3.447219039
190 C8 Cor(1S) 1.999059822 - -10.051522745
191 C8 Val(2S) 0.945408006 - -0.180532993
192 C8 Ryd(3S) 0.001242538 - 1.370679231
193 C8 Ryd(4S) 0.000083772 - 1.689649259
194 C8 Ryd(5S) 0.000014513 - 20.392768656
195 C8 Val(2p) 1.107490299 - -0.071190083
196 C8 Ryd(4p) 0.005212034 - 0.933961176
197 C8 Ryd(3p) 0.000328832 - 0.545493775
198 C8 Ryd(5p) 0.000148425 - 3.433279113
199 C8 Val(2p) 1.136431127 - -0.074390871
200 C8 Ryd(4p) 0.005927768 - 1.176651154
201 C8 Ryd(3p) 0.000328879 - 0.563494515
202 C8 Ryd(5p) 0.000127793 - 3.501103319
203 C8 Val(2p) 0.944307734 - -0.129118198
204 C8 Ryd(4p) 0.000730663 - 0.513139020
205 C8 Ryd(3p) 0.000397230 - 0.306091578
206 C8 Ryd(5p) 0.000009796 - 2.777646542
207 C8 Ryd(3d) 0.000683195 - 2.267357657
208 C8 Ryd(4d) 0.000806184 - 3.643928371
209 C8 Ryd(3d) 0.000270514 - 1.413833862
210 C8 Ryd(4d) 0.000084262 - 2.970641205
211 C8 Ryd(3d) 0.000405312 - 1.391619808
212 C8 Ryd(4d) 0.000099373 - 2.943805328
213 C8 Ryd(3d) 0.001025375 - 2.147871216
214 C8 Ryd(4d) 0.000309428 - 3.565441932
215 C8 Ryd(3d) 0.001280450 - 1.895536647
216 C8 Ryd(4d) 0.000069402 - 3.277230780
217 C9 Cor(1S) 1.999079752 - -10.054144774
218 C9 Val(2S) 0.945028781 - -0.184068470
219 C9 Ryd(4S) 0.001152135 - 1.339646497
220 C9 Ryd(3S) 0.000076444 - 0.747300099
221 C9 Ryd(5S) 0.000012647 - 21.398943948
222 C9 Val(2p) 1.179337617 - -0.080408894
223 C9 Ryd(4p) 0.006350014 - 1.117977742
224 C9 Ryd(3p) 0.000190320 - 0.413163354
225 C9 Ryd(5p) 0.000069155 - 3.499509974
226 C9 Val(2p) 1.064490528 - -0.072019129
227 C9 Ryd(4p) 0.003649974 - 1.041841955
228 C9 Ryd(3p) 0.000416047 - 0.750853064
229 C9 Ryd(5p) 0.000210483 - 3.413991854
230 C9 Val(2p) 0.957534311 - -0.131953643
231 C9 Ryd(4p) 0.000964985 - 0.530425201
232 C9 Ryd(3p) 0.000382846 - 0.334768275
233 C9 Ryd(5p) 0.000029711 - 2.769782469
234 C9 Ryd(3d) 0.000862265 - 2.144047600
235 C9 Ryd(4d) 0.000440373 - 3.628545654
236 C9 Ryd(3d) 0.000454991 - 1.288456505
237 C9 Ryd(4d) 0.000050738 - 2.983595176
238 C9 Ryd(3d) 0.000226695 - 1.382422153
239 C9 Ryd(4d) 0.000124087 - 3.078118264
240 C9 Ryd(3d) 0.000643503 - 2.246298360
241 C9 Ryd(4d) 0.000712207 - 3.683959798
242 C9 Ryd(3d) 0.001464488 - 1.836230732
243 C9 Ryd(4d) 0.000089077 - 3.356582460
244 H10 Val(1S) 0.770447907 - 0.042436056
245 H10 Ryd(3S) 0.000755994 - 1.624482731
246 H10 Ryd(2S) 0.000114250 - 1.445495255
247 H10 Ryd(2p) 0.000369022 - 2.914041209
248 H10 Ryd(2p) 0.000080549 - 2.608423396
249 H10 Ryd(2p) 0.000199408 - 1.919556153
250 H11 Val(1S) 0.767916248 - 0.045234206
251 H11 Ryd(2S) 0.001184930 - 1.329484028
252 H11 Ryd(3S) 0.000150629 - 1.687656704
253 H11 Ryd(2p) 0.000215015 - 2.720319428
254 H11 Ryd(2p) 0.000276965 - 2.788236062
255 H11 Ryd(2p) 0.000191981 - 1.920312189
256 C12 Cor(1S) 1.999366557 - -10.148203304
257 C12 Val(2S) 0.913266306 - -0.206411242
258 C12 Ryd(3S) 0.008866707 - 0.839526114
259 C12 Ryd(4S) 0.000166787 - 1.234513829
260 C12 Ryd(5S) 0.000032926 - 21.826341007
261 C12 Val(2p) 1.028707422 - -0.076616861
262 C12 Ryd(4p) 0.005623523 - 1.344832503
263 C12 Ryd(3p) 0.000307182 - 0.798392862
264 C12 Ryd(5p) 0.000203006 - 2.248486099
265 C12 Val(2p) 0.874203366 - -0.035441922
266 C12 Ryd(4p) 0.011380733 - 1.137924966
267 C12 Ryd(3p) 0.000472228 - 0.710262348
268 C12 Ryd(5p) 0.000163989 - 2.191527994
269 C12 Val(2p) 0.722613489 - -0.136614882
270 C12 Ryd(4p) 0.000683851 - 0.720163591
271 C12 Ryd(3p) 0.000663153 - 0.504290966
272 C12 Ryd(5p) 0.000076883 - 2.203608135
273 C12 Ryd(4d) 0.001024846 - 3.456037836
274 C12 Ryd(3d) 0.000069798 - 2.883268337
275 C12 Ryd(4d) 0.000299953 - 2.761409477
276 C12 Ryd(3d) 0.000014931 - 2.008814825
277 C12 Ryd(4d) 0.000989148 - 2.820350393
278 C12 Ryd(3d) 0.000163435 - 2.087252351
279 C12 Ryd(4d) 0.001997458 - 3.439869930
280 C12 Ryd(3d) 0.000054093 - 3.002453892
281 C12 Ryd(4d) 0.000271056 - 2.974514180
282 C12 Ryd(3d) 0.000120045 - 2.665441243
283 O13 Cor(1S) 1.999765742 - -18.873980830
284 O13 Val(2S) 1.701406319 - -0.907337155
285 O13 Ryd(3S) 0.001685266 - 1.183479474
286 O13 Ryd(4S) 0.000219439 - 1.464462240
287 O13 Ryd(5S) 0.000000316 - 49.516839213
288 O13 Val(2p) 1.772604756 - -0.292860228
289 O13 Ryd(3p) 0.003047792 - 0.659643245
290 O13 Ryd(4p) 0.000096097 - 1.230406312
291 O13 Ryd(5p) 0.000035808 - 4.916127679
292 O13 Val(2p) 1.680811878 - -0.305598394
293 O13 Ryd(3p) 0.001948392 - 0.781930610
294 O13 Ryd(4p) 0.000109866 - 1.348732827
295 O13 Ryd(5p) 0.000057116 - 5.097814031
296 O13 Val(2p) 1.348118856 - -0.265522408
297 O13 Ryd(3p) 0.000682460 - 0.519951325
298 O13 Ryd(4p) 0.000011249 - 1.102181607
299 O13 Ryd(5p) 0.000014357 - 4.731497755
300 O13 Ryd(3d) 0.006221814 - 1.989474847
301 O13 Ryd(4d) 0.000030417 - 6.982072620
302 O13 Ryd(3d) 0.001713213 - 1.530281232
303 O13 Ryd(4d) 0.000016560 - 6.749986040
304 O13 Ryd(3d) 0.003259661 - 1.531151420
305 O13 Ryd(4d) 0.000007762 - 6.790753945
306 O13 Ryd(3d) 0.005098435 - 1.811460732
307 O13 Ryd(4d) 0.000091245 - 6.956281112
308 O13 Ryd(3d) 0.002076183 - 1.722448882
309 O13 Ryd(4d) 0.000006553 - 6.846986493
310 H14 Val(1S) 0.888101642 - -0.036823748
311 H14 Ryd(2S) 0.002409459 - 0.506921122
312 H14 Ryd(3S) 0.000129929 - 2.171439595
313 H14 Ryd(2p) 0.000630120 - 2.814716128
314 H14 Ryd(2p) 0.000145104 - 2.146032364
315 H14 Ryd(2p) 0.000071121 - 1.690560728
316 H15 Val(1S) 0.786577278 - 0.023967709
317 H15 Ryd(2S) 0.000976206 - 1.423088954
318 H15 Ryd(3S) 0.000159492 - 1.580974654
319 H15 Ryd(2p) 0.000409472 - 2.891364657
320 H15 Ryd(2p) 0.000055482 - 2.581978860
321 H15 Ryd(2p) 0.000203870 - 1.904014409
322 H16 Val(1S) 0.763841014 - 0.045508440
323 H16 Ryd(2S) 0.000802849 - 1.256537966
324 H16 Ryd(3S) 0.000152854 - 1.750605306
325 H16 Ryd(2p) 0.000203101 - 2.721012880
326 H16 Ryd(2p) 0.000285597 - 2.792025962
327 H16 Ryd(2p) 0.000192019 - 1.922099803
328 O17 Cor(1S) 1.999745764 - -18.856921147
329 O17 Val(2S) 1.700296432 - -0.905969027
330 O17 Ryd(4S) 0.000309751 - 1.766064042
331 O17 Ryd(3S) 0.000179152 - 1.591811961
332 O17 Ryd(5S) 0.000000080 - 49.578753847
333 O17 Val(2p) 1.737870954 - -0.293745467
334 O17 Ryd(3p) 0.001445362 - 0.720505290
335 O17 Ryd(4p) 0.000161081 - 1.128509620
336 O17 Ryd(5p) 0.000039232 - 5.324027634
337 O17 Val(2p) 1.679401018 - -0.300934702
338 O17 Ryd(3p) 0.001417833 - 0.729876332
339 O17 Ryd(4p) 0.000119468 - 1.208700410
340 O17 Ryd(5p) 0.000048876 - 5.458640461
341 O17 Val(2p) 1.457909450 - -0.267581726
342 O17 Ryd(3p) 0.000975956 - 0.555936575
343 O17 Ryd(4p) 0.000061575 - 0.919078791
344 O17 Ryd(5p) 0.000003459 - 4.970779479
345 O17 Ryd(3d) 0.006853136 - 2.004145714
346 O17 Ryd(4d) 0.000033290 - 6.990790747
347 O17 Ryd(3d) 0.002469472 - 1.535257190
348 O17 Ryd(4d) 0.000018657 - 6.789663219
349 O17 Ryd(3d) 0.003647424 - 1.550659894
350 O17 Ryd(4d) 0.000029936 - 6.817052298
351 O17 Ryd(3d) 0.006374692 - 1.857595406
352 O17 Ryd(4d) 0.000087214 - 7.002328678
353 O17 Ryd(3d) 0.002305314 - 1.726109940
354 O17 Ryd(4d) 0.000010216 - 6.872352504
355 H18 Val(1S) 0.812607169 - 0.000328707
356 H18 Ryd(2S) 0.000334172 - 0.505248461
357 H18 Ryd(3S) 0.000147081 - 2.198297808
358 H18 Ryd(2p) 0.000518767 - 2.797309320
359 H18 Ryd(2p) 0.000088128 - 1.841298321
360 H18 Ryd(2p) 0.000097603 - 1.798947420
361 H19 Val(1S) 0.809844232 - 0.002425660
362 H19 Ryd(2S) 0.000936504 - 0.595829513
363 H19 Ryd(3S) 0.000176694 - 2.172857717
364 H19 Ryd(2p) 0.000210290 - 1.927592439
365 H19 Ryd(2p) 0.000162366 - 2.132983952
366 H19 Ryd(2p) 0.000373442 - 2.455779471
367 H20 Val(1S) 0.809844232 - 0.002425660
368 H20 Ryd(2S) 0.000936504 - 0.595829513
369 H20 Ryd(3S) 0.000176694 - 2.172857717
370 H20 Ryd(2p) 0.000210290 - 1.927592439
371 H20 Ryd(2p) 0.000162366 - 2.132983952
372 H20 Ryd(2p) 0.000373442 - 2.455779471

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(20.96%)p3.77(78.90%)d0.01(0.14%) 0.619013749 - -0.094945604
2 BD(1)O2(C1) 2s(28.30%)p2.53(71.49%)d0.01(0.21%) 1.388078548 - -0.498093282
3 BD(1)C1(H18) 1s(25.82%)p2.87(74.12%)d0.00(0.06%) 1.188154270 - -0.168310241
4 BD(1)H18(C1) 18s(99.94%)p0.00(0.06%) 0.813083293 - 0.001936755
5 BD(1)C1(H19) 1s(26.70%)p2.74(73.24%)d0.00(0.06%) 1.197078960 - -0.175495619
6 BD(1)H19(C1) 19s(99.95%)p0.00(0.05%) 0.810271833 - 0.004500527
7 BD(1)C1(H20) 1s(26.70%)p2.74(73.24%)d0.00(0.06%) 1.197078960 - -0.175495619
8 BD(1)H20(C1) 20s(99.95%)p0.00(0.05%) 0.810271833 - 0.004500527
9 BD(1)O2(C3) 2s(32.88%)p2.03(66.87%)d0.01(0.25%) 1.402175737 - -0.523034074
10 BD(1)C3(O2) 3s(27.46%)p2.64(72.42%)d0.00(0.13%) 0.690856353 - -0.071796617
11 BD(1)C3(C4) 3s(38.46%)p1.60(61.50%)d0.00(0.05%) 0.988740917 - -0.132166951
12 BD(1)C4(C3) 4s(29.32%)p2.41(70.61%)d0.00(0.08%) 1.050053705 - -0.154311112
13 BD(1)C3(O17) 3s(33.99%)p1.94(65.92%)d0.00(0.09%) 0.710411117 - -0.002961883
14 BD(1)O17(C3) 17s(41.21%)p1.41(58.26%)d0.01(0.52%) 1.303406977 - -0.505905769
15 BD(2)C3(O17) 3s(0.00%)p1.00(99.84%)d0.00(0.16%) 0.770361297 - -0.142325386
16 BD(2)O17(C3) 17s(0.00%)p1.00(99.61%)d0.00(0.39%) 1.463837700 - -0.270129716
17 BD(1)C4(C5) 4s(34.99%)p1.86(64.93%)d0.00(0.08%) 1.019848693 - -0.099785490
18 BD(1)C5(C4) 5s(34.90%)p1.86(64.98%)d0.00(0.12%) 0.974487301 - -0.075930325
19 BD(2)C4(C5) 4s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.018997077 - -0.137402401
20 BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.950441352 - -0.130409221
21 BD(1)C4(C9) 4s(35.58%)p1.81(64.34%)d0.00(0.08%) 1.023324323 - -0.104136449
22 BD(1)C9(C4) 9s(34.88%)p1.86(65.01%)d0.00(0.11%) 0.974639623 - -0.077745602
23 BD(1)C5(C6) 5s(35.91%)p1.78(63.98%)d0.00(0.10%) 0.994747117 - -0.085021610
24 BD(1)C6(C5) 6s(35.95%)p1.78(63.94%)d0.00(0.11%) 0.997365799 - -0.087781126
25 BD(1)C5(H16) 5s(29.07%)p2.44(70.89%)d0.00(0.04%) 1.228128708 - -0.158521505
26 BD(1)H16(C5) 16s(99.96%)p0.00(0.04%) 0.764192748 - 0.048078550
27 BD(1)C6(C7) 6s(35.40%)p1.82(64.49%)d0.00(0.11%) 0.980097559 - -0.079168130
28 BD(1)C7(C6) 7s(34.76%)p1.87(65.16%)d0.00(0.08%) 1.017856230 - -0.097958933
29 BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.969320149 - -0.136796466
30 BD(2)C7(C6) 7s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.019143607 - -0.134200798
31 BD(1)C6(H15) 6s(28.50%)p2.51(71.45%)d0.00(0.04%) 1.207258273 - -0.159717610
32 BD(1)H15(C6) 15s(99.96%)p0.00(0.04%) 0.786933672 - 0.026853747
33 BD(1)C7(C8) 7s(34.97%)p1.86(64.97%)d0.00(0.07%) 1.021891577 - -0.098671674
34 BD(1)C8(C7) 8s(34.86%)p1.87(65.03%)d0.00(0.11%) 0.976500401 - -0.073019570
35 BD(1)C7(C12) 7s(30.17%)p2.31(69.77%)d0.00(0.06%) 1.074247389 - -0.149921502
36 BD(1)C12(C7) 12s(37.76%)p1.65(62.19%)d0.00(0.05%) 0.968023530 - -0.110857247
37 BD(1)C8(C9) 8s(35.96%)p1.78(63.93%)d0.00(0.11%) 0.994174699 - -0.080742530
38 BD(1)C9(C8) 9s(36.13%)p1.76(63.77%)d0.00(0.10%) 0.998394591 - -0.083773013
39 BD(2)C8(C9) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.945009517 - -0.129259929
40 BD(2)C9(C8) 9s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.958290273 - -0.132211840
41 BD(1)C8(H11) 8s(29.06%)p2.44(70.89%)d0.00(0.04%) 1.224739551 - -0.155123708
42 BD(1)H11(C8) 11s(99.96%)p0.00(0.04%) 0.768266409 - 0.048120587
43 BD(1)C9(H10) 9s(28.85%)p2.46(71.10%)d0.00(0.05%) 1.221714834 - -0.157082516
44 BD(1)H10(C9) 10s(99.96%)p0.00(0.04%) 0.770769637 - 0.045026246
45 BD(1)C12(O13) 12s(32.32%)p2.09(67.57%)d0.00(0.11%) 0.695142454 - 0.009329073
46 BD(1)O13(C12) 13s(41.59%)p1.39(57.91%)d0.01(0.50%) 1.304238620 - -0.505908509
47 BD(2)C12(O13) 12s(0.00%)p1.00(99.87%)d0.00(0.13%) 0.724277251 - -0.137357185
48 BD(2)O13(C12) 13s(0.00%)p1.00(99.64%)d0.00(0.36%) 1.353172540 - -0.267574870
49 BD(1)C12(H14) 12s(30.23%)p2.31(69.71%)d0.00(0.06%) 1.164763408 - -0.179439789
50 BD(1)H14(C12) 14s(99.94%)p0.00(0.06%) 0.888623662 - -0.031206761
51 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999238430 - -10.113203632
52 CR(1)O2 s(100.00%) 1.999719356 - -18.987904611
53 CR(1)C3 s(100.00%) 1.999265957 - -10.198477491
54 CR(1)C4 s(100.00%) 1.998896528 - -10.071270395
55 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999077921 - -10.052937449
56 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999078491 - -10.057362522
57 CR(1)C7 s(100.00%) 1.998956853 - -10.063402445
58 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999062347 - -10.051774051
59 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999081798 - -10.054379010
60 CR(1)C12 s(100.00%)p0.00(0.00%) 1.999367327 - -10.148192599
61 CR(1)O13 s(100.00%)p0.00(0.00%) 1.999764416 - -18.875091774
62 CR(1)O17 s(100.00%)p0.00(0.00%) 1.999744015 - -18.858253717
63 LP(1)O2 s(38.78%)p1.58(61.09%)d0.00(0.13%) 1.965184835 - -0.588757944
64 LP(2)O2 s(0.00%)p1.00(99.82%)d0.00(0.18%) 1.791829579 - -0.345029224
65 LP(1)O13 s(58.41%)p0.71(41.50%)d0.00(0.09%) 1.985139884 - -0.712836758
66 LP(2)O13 s(0.02%)p99.99(99.72%)d12.53(0.26%) 1.880874429 - -0.283967586
67 LP(1)O17 s(58.74%)p0.70(41.15%)d0.00(0.10%) 1.979517700 - -0.712634014
68 LP(2)O17 s(0.00%)p1.00(99.66%)d0.00(0.34%) 1.850734060 - -0.281451819
69 RY*(1)C1 s(15.19%)p4.35(66.07%)d1.23(18.74%) 0.003287022 - 0.978452780
70 RY*(2)C1 s(0.00%)p1.00(36.56%)d1.74(63.44%) 0.001687842 - 1.417586513
71 RY*(3)C1 s(8.70%)p10.32(89.78%)d0.17(1.52%) 0.001637177 - 0.841418424
72 RY*(4)C1 s(14.42%)p2.14(30.93%)d3.79(54.65%) 0.000389776 - 1.619730546
73 RY*(5)C1 s(26.99%)p1.24(33.43%)d1.47(39.58%) 0.000287268 - 1.760957232
74 RY*(6)C1 s(0.00%)p1.00(69.13%)d0.45(30.87%) 0.000125029 - 1.044265153
75 RY*(7)C1 s(0.00%)p1.00(38.37%)d1.61(61.63%) 0.000050240 - 1.339569295
76 RY*(8)C1 s(1.35%)p45.87(61.77%)d27.39(36.88%) 0.000043172 - 1.873861998
77 RY*(9)C1 s(1.35%)p66.40(89.68%)d6.64(8.97%) 0.000004294 - 1.725675751
78 RY*(10)C1 s(15.95%)p1.37(21.93%)d3.90(62.13%) 0.000001373 - 2.389689182
79 RY*(11)C1 s(84.83%)p0.05(4.48%)d0.13(10.69%) 0.000009603 - 0.828466691
80 RY*(12)C1 s(0.00%)p1.00(95.76%)d0.04(4.24%) 0.000000143 - 2.228026043
81 RY*(13)C1 s(0.07%)p99.99(94.82%)d75.26(5.11%) 0.000004611 - 2.246104541
82 RY*(14)C1 s(8.67%)p2.69(23.29%)d7.84(68.03%) 0.000010071 - 2.660992092
83 RY*(15)C1 s(0.00%)p1.00(4.26%)d22.47(95.74%) 0.000000141 - 3.132860601
84 RY*(16)C1 s(98.40%)p0.01(1.00%)d0.01(0.59%) 0.000000603 - 23.078931037
85 RY*(17)C1 s(0.00%)p1.00(54.86%)d0.82(45.14%) 0.000001324 - 2.053104389
86 RY*(18)C1 s(0.00%)p1.00(1.13%)d87.55(98.87%) 0.000000024 - 2.291832889
87 RY*(19)C1 s(11.70%)p4.81(56.26%)d2.74(32.04%) 0.000002326 - 1.606871996
88 RY*(20)C1 s(0.26%)p42.76(11.06%)d99.99(88.68%) 0.000002011 - 2.292531194
89 RY*(21)C1 s(0.52%)p18.80(9.71%)d99.99(89.77%) 0.000001706 - 2.475082829
90 RY*(22)C1 s(11.45%)p0.54(6.20%)d7.19(82.35%) 0.000002218 - 2.311660894
91 RY*(1)O2 s(0.00%)p1.00(97.19%)d0.03(2.81%) 0.002664522 - 0.776296065
92 RY*(2)O2 s(10.30%)p7.79(80.30%)d0.91(9.39%) 0.002437250 - 0.832299334
93 RY*(3)O2 s(13.35%)p6.00(80.02%)d0.50(6.64%) 0.001109585 - 1.135135213
94 RY*(4)O2 s(10.05%)p8.02(80.59%)d0.93(9.37%) 0.000672300 - 1.392284970
95 RY*(5)O2 s(19.97%)p3.71(74.06%)d0.30(5.97%) 0.000463872 - 1.515909121
96 RY*(6)O2 s(0.00%)p1.00(50.14%)d0.99(49.86%) 0.000275998 - 1.333748841
97 RY*(7)O2 s(35.00%)p0.67(23.46%)d1.19(41.53%) 0.000253294 - 2.110444474
98 RY*(8)O2 s(22.44%)p0.72(16.18%)d2.74(61.38%) 0.000154618 - 1.923528613
99 RY*(9)O2 s(45.84%)p0.73(33.63%)d0.45(20.54%) 0.000119986 - 2.142157296
100 RY*(10)O2 s(0.00%)p1.00(21.33%)d3.69(78.67%) 0.000088674 - 4.993914692
101 RY*(11)O2 s(18.20%)p1.56(28.37%)d2.94(53.43%) 0.000065751 - 1.689856482
102 RY*(12)O2 s(0.00%)p1.00(27.28%)d2.67(72.72%) 0.000021922 - 2.631834986
103 RY*(13)O2 s(0.73%)p11.63(8.52%)d99.99(90.75%) 0.000019538 - 1.743317139
104 RY*(14)O2 s(1.47%)p3.20(4.70%)d63.91(93.83%) 0.000003504 - 6.249672622
105 RY*(15)O2 s(0.00%)p1.00(4.87%)d19.53(95.13%) 0.000000001 - 1.564623167
106 RY*(16)O2 s(99.90%)p0.00(0.03%)d0.00(0.07%) 0.000000068 - 49.509648802
107 RY*(17)O2 s(17.25%)p4.13(71.19%)d0.67(11.56%) 0.000002995 - 4.145308957
108 RY*(18)O2 s(0.00%)p1.00(0.61%)d99.99(99.39%) 0.000000003 - 6.511596534
109 RY*(19)O2 s(0.00%)p1.00(98.76%)d0.01(1.24%) 0.000000006 - 4.928400753
110 RY*(20)O2 s(4.55%)p0.48(2.18%)d20.51(93.28%) 0.000003544 - 6.360684533
111 RY*(21)O2 s(0.59%)p99.99(97.11%)d3.90(2.30%) 0.000003264 - 5.048206461
112 RY*(22)O2 s(0.42%)p0.53(0.22%)d99.99(99.36%) 0.000000235 - 6.839271318
113 RY*(1)C3 s(5.16%)p18.35(94.64%)d0.04(0.20%) 0.018531031 - 1.207319821
114 RY*(2)C3 s(7.25%)p10.40(75.42%)d2.39(17.33%) 0.004953818 - 1.666347366
115 RY*(3)C3 s(0.00%)p1.00(8.09%)d11.36(91.91%) 0.002543722 - 2.474169339
116 RY*(4)C3 s(9.16%)p1.64(15.04%)d8.28(75.81%) 0.002533410 - 2.801459723
117 RY*(5)C3 s(0.00%)p1.00(21.32%)d3.69(78.68%) 0.001046473 - 1.678812363
118 RY*(6)C3 s(51.27%)p0.65(33.37%)d0.30(15.35%) 0.000689039 - 1.403832568
119 RY*(7)C3 s(21.25%)p0.54(11.50%)d3.16(67.25%) 0.000640797 - 2.724159471
120 RY*(8)C3 s(14.67%)p3.18(46.61%)d2.64(38.71%) 0.000243018 - 2.083191704
121 RY*(9)C3 s(0.00%)p1.00(72.49%)d0.38(27.51%) 0.000198815 - 0.855313455
122 RY*(10)C3 s(13.52%)p3.55(48.06%)d2.84(38.41%) 0.000153400 - 4.356856263
123 RY*(11)C3 s(13.88%)p4.20(58.23%)d2.01(27.90%) 0.000089844 - 5.144917088
124 RY*(12)C3 s(57.34%)p0.52(29.94%)d0.22(12.71%) 0.000046546 - 10.627435038
125 RY*(13)C3 s(26.87%)p1.84(49.55%)d0.88(23.58%) 0.000034636 - 2.902901316
126 RY*(14)C3 s(3.19%)p3.17(10.10%)d27.20(86.72%) 0.000008585 - 3.971443922
127 RY*(15)C3 s(0.00%)p1.00(85.88%)d0.16(14.12%) 0.000015399 - 0.732053233
128 RY*(16)C3 s(0.00%)p1.00(4.44%)d21.51(95.56%) 0.000001458 - 2.680807597
129 RY*(17)C3 s(6.47%)p12.79(82.82%)d1.65(10.71%) 0.000011402 - 2.193207347
130 RY*(18)C3 s(0.00%)p1.00(10.41%)d8.60(89.59%) 0.000002447 - 2.840756436
131 RY*(19)C3 s(0.00%)p1.00(97.53%)d0.03(2.47%) 0.000000169 - 2.758278475
132 RY*(20)C3 s(1.09%)p24.60(26.86%)d65.99(72.05%) 0.000005278 - 2.752138750
133 RY*(21)C3 s(48.70%)p0.14(6.85%)d0.91(44.46%) 0.000003050 - 5.165587516
134 RY*(22)C3 s(20.27%)p0.55(11.19%)d3.38(68.54%) 0.000006844 - 3.246407657
135 RY*(1)C4 s(1.98%)p46.18(91.56%)d3.26(6.46%) 0.006585508 - 1.352957322
136 RY*(2)C4 s(0.23%)p99.99(94.91%)d21.53(4.86%) 0.005937935 - 1.304912497
137 RY*(3)C4 s(58.95%)p0.13(7.45%)d0.57(33.59%) 0.001090423 - 1.518791519
138 RY*(4)C4 s(0.00%)p1.00(68.48%)d0.46(31.52%) 0.000818631 - 0.764022652
139 RY*(5)C4 s(16.09%)p0.19(3.01%)d5.03(80.90%) 0.000791708 - 2.140245312
140 RY*(6)C4 s(17.31%)p0.91(15.67%)d3.87(67.01%) 0.000551947 - 2.629281969
141 RY*(7)C4 s(0.00%)p1.00(9.22%)d9.84(90.78%) 0.000487508 - 2.318438170
142 RY*(8)C4 s(2.34%)p17.37(40.74%)d24.28(56.92%) 0.000413859 - 2.249147600
143 RY*(9)C4 s(0.00%)p1.00(1.76%)d55.96(98.24%) 0.000212275 - 1.833294006
144 RY*(10)C4 s(12.30%)p3.39(41.67%)d3.74(46.03%) 0.000154521 - 3.048535028
145 RY*(11)C4 s(0.00%)p1.00(8.77%)d10.41(91.23%) 0.000148970 - 2.158370985
146 RY*(12)C4 s(1.78%)p10.52(18.71%)d44.73(79.51%) 0.000136255 - 2.207554131
147 RY*(13)C4 s(29.18%)p1.23(35.83%)d1.20(34.99%) 0.000081832 - 2.920175403
148 RY*(14)C4 s(14.87%)p4.20(62.49%)d1.52(22.64%) 0.000051196 - 2.834612480
149 RY*(15)C4 s(31.10%)p1.79(55.80%)d0.42(13.10%) 0.000042698 - 2.508873327
150 RY*(16)C4 s(8.32%)p10.52(87.56%)d0.50(4.12%) 0.000042209 - 1.543739342
151 RY*(17)C4 s(2.56%)p15.73(40.28%)d22.32(57.16%) 0.000026848 - 2.912873287
152 RY*(18)C4 s(0.00%)p1.00(15.90%)d5.29(84.10%) 0.000011075 - 2.254509173
153 RY*(19)C4 s(0.00%)p1.00(98.51%)d0.02(1.49%) 0.000002098 - 2.613682792
154 RY*(20)C4 s(94.69%)p0.04(3.60%)d0.02(1.72%) 0.000001969 - 19.193827325
155 RY*(21)C4 s(0.00%)p1.00(97.38%)d0.03(2.62%) 0.000009546 - 0.579247880
156 RY*(22)C4 s(8.40%)p0.10(0.85%)d10.81(90.76%) 0.000001689 - 3.333233923
157 RY*(1)C5 s(0.08%)p99.99(91.26%)d99.99(8.66%) 0.006407382 - 1.296996324
158 RY*(2)C5 s(1.87%)p50.56(94.69%)d1.83(3.43%) 0.002693198 - 1.051915967
159 RY*(3)C5 s(0.00%)p1.00(79.27%)d0.26(20.73%) 0.000945237 - 0.536706601
160 RY*(4)C5 s(66.70%)p0.09(5.89%)d0.41(27.41%) 0.000757208 - 1.665153104
161 RY*(5)C5 s(2.82%)p14.80(41.76%)d19.63(55.42%) 0.000546797 - 2.670984372
162 RY*(6)C5 s(0.00%)p1.00(6.97%)d13.35(93.03%) 0.000353367 - 2.807945817
163 RY*(7)C5 s(12.80%)p0.94(12.09%)d5.87(75.11%) 0.000278403 - 1.848161806
164 RY*(8)C5 s(12.50%)p5.74(71.77%)d1.26(15.73%) 0.000171326 - 1.032039117
165 RY*(9)C5 s(1.77%)p6.54(11.57%)d49.00(86.66%) 0.000148378 - 2.071740147
166 RY*(10)C5 s(0.00%)p1.00(41.23%)d1.43(58.77%) 0.000124421 - 0.910389899
167 RY*(11)C5 s(46.64%)p0.49(22.73%)d0.66(30.63%) 0.000113053 - 2.099998215
168 RY*(12)C5 s(7.18%)p8.11(58.22%)d4.82(34.61%) 0.000068385 - 3.287420433
169 RY*(13)C5 s(0.00%)p1.00(27.23%)d2.67(72.77%) 0.000038820 - 1.057572619
170 RY*(14)C5 s(17.88%)p1.57(28.01%)d3.03(54.11%) 0.000037530 - 2.245927201
171 RY*(15)C5 s(12.40%)p3.31(41.09%)d3.75(46.51%) 0.000018592 - 2.679471319
172 RY*(16)C5 s(23.77%)p1.85(44.01%)d1.36(32.23%) 0.000026585 - 3.550776579
173 RY*(17)C5 s(0.00%)p1.00(95.57%)d0.05(4.43%) 0.000000132 - 2.772032816
174 RY*(18)C5 s(9.25%)p6.78(62.75%)d3.03(28.00%) 0.000005828 - 3.691863609
175 RY*(19)C5 s(81.05%)p0.15(11.84%)d0.09(7.11%) 0.000006356 - 17.763897384
176 RY*(20)C5 s(0.00%)p1.00(40.54%)d1.47(59.46%) 0.000004028 - 1.646467283
177 RY*(21)C5 s(0.00%)p1.00(9.22%)d9.84(90.78%) 0.000001678 - 2.584243432
178 RY*(22)C5 s(3.41%)p0.72(2.46%)d27.58(94.12%) 0.000002001 - 3.373542020
179 RY*(1)C6 s(0.21%)p99.99(91.27%)d41.33(8.52%) 0.006282221 - 1.303007286
180 RY*(2)C6 s(0.38%)p99.99(96.67%)d7.73(2.95%) 0.002307638 - 0.963884293
181 RY*(3)C6 s(39.49%)p0.18(7.12%)d1.35(53.39%) 0.000850342 - 2.157473432
182 RY*(4)C6 s(0.00%)p1.00(80.75%)d0.24(19.25%) 0.000762651 - 0.490563926
183 RY*(5)C6 s(13.87%)p3.34(46.40%)d2.86(39.73%) 0.000490040 - 2.289588709
184 RY*(6)C6 s(0.00%)p1.00(0.51%)d99.99(99.49%) 0.000413263 - 2.486046923
185 RY*(7)C6 s(9.87%)p4.69(46.33%)d4.44(43.80%) 0.000199710 - 2.466685473
186 RY*(8)C6 s(29.80%)p0.54(16.04%)d1.82(54.16%) 0.000156797 - 1.952788998
187 RY*(9)C6 s(16.98%)p2.78(47.30%)d2.10(35.72%) 0.000106032 - 2.253513987
188 RY*(10)C6 s(0.00%)p1.00(27.20%)d2.68(72.80%) 0.000096256 - 1.075896242
189 RY*(11)C6 s(31.94%)p0.75(24.10%)d1.38(43.95%) 0.000073456 - 1.419385378
190 RY*(12)C6 s(25.84%)p0.72(18.54%)d2.15(55.62%) 0.000055010 - 2.185082080
191 RY*(13)C6 s(7.40%)p9.74(72.09%)d2.77(20.51%) 0.000022808 - 1.623353455
192 RY*(14)C6 s(0.60%)p74.88(44.66%)d91.79(54.74%) 0.000014780 - 2.501365169
193 RY*(15)C6 s(95.95%)p0.02(2.04%)d0.02(2.00%) 0.000006796 - 19.273654648
194 RY*(16)C6 s(0.00%)p1.00(1.42%)d69.27(98.58%) 0.000000101 - 3.283565303
195 RY*(17)C6 s(0.00%)p1.00(95.79%)d0.04(4.21%) 0.000000656 - 2.792460318
196 RY*(18)C6 s(0.00%)p1.00(0.30%)d99.99(99.70%) 0.000010014 - 1.807396218
197 RY*(19)C6 s(0.00%)p1.00(94.05%)d0.06(5.95%) 0.000000236 - 0.341550160
198 RY*(20)C6 s(10.42%)p0.56(5.89%)d8.03(83.69%) 0.000007968 - 3.232688545
199 RY*(21)C6 s(16.70%)p4.60(76.74%)d0.39(6.56%) 0.000008247 - 3.029226305
200 RY*(22)C6 s(0.68%)p7.27(4.94%)d99.99(94.39%) 0.000003318 - 3.419433133
201 RY*(1)C7 s(3.67%)p24.79(90.88%)d1.49(5.45%) 0.007699832 - 1.378501203
202 RY*(2)C7 s(0.10%)p99.99(92.35%)d73.80(7.55%) 0.003870994 - 1.402795481
203 RY*(3)C7 s(62.86%)p0.11(6.89%)d0.48(30.25%) 0.001245114 - 1.379177887
204 RY*(4)C7 s(2.31%)p2.73(6.31%)d39.53(91.38%) 0.000779598 - 2.313134080
205 RY*(5)C7 s(0.00%)p1.00(76.49%)d0.31(23.51%) 0.000680665 - 0.772871340
206 RY*(6)C7 s(16.66%)p1.92(31.95%)d3.09(51.39%) 0.000626284 - 2.549480660
207 RY*(7)C7 s(0.00%)p1.00(1.37%)d72.01(98.63%) 0.000473277 - 2.507171660
208 RY*(8)C7 s(0.00%)p1.00(7.29%)d12.73(92.71%) 0.000213902 - 2.233195882
209 RY*(9)C7 s(15.54%)p2.85(44.24%)d2.59(40.21%) 0.000195240 - 1.929596377
210 RY*(10)C7 s(21.64%)p0.39(8.48%)d3.23(69.87%) 0.000126752 - 3.225526987
211 RY*(11)C7 s(4.64%)p9.61(44.61%)d10.94(50.75%) 0.000090424 - 2.936372060
212 RY*(12)C7 s(1.86%)p30.56(56.95%)d22.10(41.19%) 0.000063278 - 2.464289067
213 RY*(13)C7 s(1.61%)p21.42(34.42%)d39.81(63.98%) 0.000034031 - 3.258479842
214 RY*(14)C7 s(55.38%)p0.38(20.96%)d0.43(23.67%) 0.000030335 - 1.675083478
215 RY*(15)C7 s(3.80%)p21.01(79.94%)d4.27(16.26%) 0.000035301 - 2.962609203
216 RY*(16)C7 s(0.00%)p1.00(55.54%)d0.80(44.46%) 0.000000443 - 1.093078342
217 RY*(17)C7 s(0.00%)p1.00(99.62%)d0.00(0.38%) 0.000000004 - 2.654482840
218 RY*(18)C7 s(0.00%)p1.00(6.58%)d14.19(93.42%) 0.000000198 - 2.375480763
219 RY*(19)C7 s(89.98%)p0.05(4.37%)d0.06(5.65%) 0.000001845 - 19.324531210
220 RY*(20)C7 s(12.67%)p6.09(77.15%)d0.80(10.18%) 0.000006185 - 0.792274953
221 RY*(21)C7 s(0.00%)p1.00(53.12%)d0.88(46.88%) 0.000000951 - 0.823481105
222 RY*(22)C7 s(7.38%)p0.08(0.59%)d12.46(92.02%) 0.000001193 - 3.426202447
223 RY*(1)C8 s(0.44%)p99.99(91.10%)d19.04(8.45%) 0.006306625 - 1.311605501
224 RY*(2)C8 s(0.11%)p99.99(96.60%)d30.40(3.29%) 0.003151298 - 1.015793468
225 RY*(3)C8 s(0.00%)p1.00(74.80%)d0.34(25.20%) 0.000815214 - 0.624225377
226 RY*(4)C8 s(54.64%)p0.11(6.18%)d0.72(39.18%) 0.000765347 - 1.957613242
227 RY*(5)C8 s(11.14%)p4.13(46.01%)d3.84(42.85%) 0.000419584 - 2.602547577
228 RY*(6)C8 s(0.00%)p1.00(0.63%)d99.99(99.37%) 0.000331834 - 2.395594934
229 RY*(7)C8 s(15.53%)p0.43(6.67%)d5.01(77.81%) 0.000286101 - 1.949364653
230 RY*(8)C8 s(0.74%)p99.99(94.36%)d6.67(4.91%) 0.000241720 - 1.111739095
231 RY*(9)C8 s(33.11%)p0.55(18.18%)d1.47(48.71%) 0.000141199 - 2.408765491
232 RY*(10)C8 s(0.00%)p1.00(51.25%)d0.95(48.75%) 0.000131555 - 1.271790141
233 RY*(11)C8 s(9.86%)p4.92(48.51%)d4.22(41.63%) 0.000060099 - 3.640895280
234 RY*(12)C8 s(43.68%)p0.46(20.08%)d0.83(36.25%) 0.000054622 - 1.843544186
235 RY*(13)C8 s(3.55%)p3.32(11.79%)d23.87(84.67%) 0.000022733 - 3.038234395
236 RY*(14)C8 s(12.46%)p2.19(27.32%)d4.83(60.22%) 0.000022230 - 3.614085709
237 RY*(15)C8 s(5.41%)p11.90(64.34%)d5.59(30.25%) 0.000015639 - 1.356478869
238 RY*(16)C8 s(0.00%)p1.00(5.74%)d16.41(94.26%) 0.000009886 - 2.090155399
239 RY*(17)C8 s(0.00%)p1.00(99.92%)d0.00(0.08%) 0.000000451 - 2.816185920
240 RY*(18)C8 s(0.00%)p1.00(15.93%)d5.28(84.07%) 0.000003328 - 2.518591416
241 RY*(19)C8 s(23.12%)p2.73(63.19%)d0.59(13.69%) 0.000006999 - 2.692414536
242 RY*(20)C8 s(85.55%)p0.06(5.48%)d0.10(8.98%) 0.000004113 - 18.335610304
243 RY*(21)C8 s(0.00%)p1.00(51.76%)d0.93(48.24%) 0.000003100 - 0.600375888
244 RY*(22)C8 s(0.80%)p0.43(0.34%)d99.99(98.86%) 0.000002536 - 3.508777663
245 RY*(1)C9 s(0.16%)p99.99(90.26%)d58.20(9.58%) 0.006066831 - 1.278903654
246 RY*(2)C9 s(1.78%)p54.16(96.15%)d1.17(2.07%) 0.002379042 - 1.173271501
247 RY*(3)C9 s(0.00%)p1.00(82.18%)d0.22(17.82%) 0.000993699 - 0.542289305
248 RY*(4)C9 s(36.14%)p0.33(12.05%)d1.43(51.82%) 0.000731032 - 2.094442806
249 RY*(5)C9 s(15.39%)p3.45(53.09%)d2.05(31.52%) 0.000523254 - 2.304847136
250 RY*(6)C9 s(0.00%)p1.00(1.95%)d50.18(98.05%) 0.000364376 - 2.518487705
251 RY*(7)C9 s(1.00%)p16.23(16.25%)d82.65(82.75%) 0.000263004 - 2.006102908
252 RY*(8)C9 s(22.21%)p0.94(20.89%)d2.56(56.90%) 0.000141159 - 1.972584916
253 RY*(9)C9 s(43.66%)p0.26(11.35%)d1.03(44.99%) 0.000118868 - 2.090782647
254 RY*(10)C9 s(0.00%)p1.00(17.97%)d4.57(82.03%) 0.000100780 - 0.985452417
255 RY*(11)C9 s(17.23%)p2.35(40.49%)d2.45(42.28%) 0.000090187 - 1.810473916
256 RY*(12)C9 s(18.85%)p3.64(68.53%)d0.67(12.62%) 0.000045114 - 1.781969752
257 RY*(13)C9 s(8.18%)p5.76(47.09%)d5.47(44.74%) 0.000026575 - 2.601439070
258 RY*(14)C9 s(4.16%)p8.46(35.17%)d14.60(60.67%) 0.000030113 - 2.695741815
259 RY*(15)C9 s(0.00%)p1.00(97.74%)d0.02(2.26%) 0.000009780 - 0.421395053
260 RY*(16)C9 s(0.00%)p1.00(1.23%)d80.48(98.77%) 0.000001288 - 3.285535316
261 RY*(17)C9 s(26.65%)p0.50(13.34%)d2.25(60.01%) 0.000010894 - 2.501638402
262 RY*(18)C9 s(0.00%)p1.00(1.51%)d65.37(98.49%) 0.000007273 - 1.804739945
263 RY*(19)C9 s(93.14%)p0.05(4.54%)d0.02(2.32%) 0.000007817 - 20.131275299
264 RY*(20)C9 s(0.00%)p1.00(97.46%)d0.03(2.54%) 0.000000893 - 2.809926500
265 RY*(21)C9 s(10.24%)p8.61(88.16%)d0.16(1.61%) 0.000008732 - 2.794849351
266 RY*(22)C9 s(1.37%)p2.03(2.78%)d70.02(95.86%) 0.000002344 - 3.362908791
267 RY*(1)H10 s(97.72%)p0.02(2.28%) 0.000774428 - 1.677257406
268 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000199408 - 1.919556153
269 RY*(3)H10 s(83.41%)p0.20(16.59%) 0.000128639 - 1.856217799
270 RY*(4)H10 s(2.44%)p40.04(97.56%) 0.000051111 - 2.586618344
271 RY*(5)H10 s(16.47%)p5.07(83.53%) 0.000043906 - 2.469758852
272 RY*(1)H11 s(97.72%)p0.02(2.28%) 0.001215914 - 1.361228520
273 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000191981 - 1.920312189
274 RY*(3)H11 s(85.08%)p0.18(14.92%) 0.000170399 - 2.036280331
275 RY*(4)H11 s(4.18%)p22.90(95.82%) 0.000053203 - 2.598252790
276 RY*(5)H11 s(13.06%)p6.66(86.94%) 0.000037862 - 2.527048201
277 RY*(1)C12 s(16.54%)p5.03(83.25%)d0.01(0.20%) 0.011947063 - 1.180285597
278 RY*(2)C12 s(45.83%)p0.30(13.91%)d0.88(40.25%) 0.004214393 - 1.828758438
279 RY*(3)C12 s(4.23%)p19.73(83.44%)d2.92(12.33%) 0.002136090 - 1.191565084
280 RY*(4)C12 s(0.00%)p1.00(7.95%)d11.58(92.05%) 0.001100763 - 1.956006302
281 RY*(5)C12 s(27.88%)p1.61(44.84%)d0.98(27.28%) 0.000292078 - 1.751882990
282 RY*(6)C12 s(5.51%)p12.92(71.15%)d4.24(23.34%) 0.000173686 - 3.474642494
283 RY*(7)C12 s(8.14%)p5.77(46.95%)d5.52(44.92%) 0.000128415 - 2.821073614
284 RY*(8)C12 s(0.00%)p1.00(84.73%)d0.18(15.27%) 0.000116747 - 0.597368818
285 RY*(9)C12 s(39.37%)p1.34(52.57%)d0.20(8.06%) 0.000052347 - 0.726146151
286 RY*(10)C12 s(13.41%)p1.82(24.36%)d4.64(62.23%) 0.000027121 - 6.504151308
287 RY*(11)C12 s(0.00%)p1.00(94.27%)d0.06(5.73%) 0.000003442 - 0.836707802
288 RY*(12)C12 s(0.00%)p1.00(96.30%)d0.04(3.70%) 0.000000832 - 2.357174169
289 RY*(13)C12 s(17.11%)p2.59(44.33%)d2.25(38.56%) 0.000004586 - 4.723057820
290 RY*(14)C12 s(0.19%)p77.63(15.09%)d99.99(84.72%) 0.000003331 - 3.196135366
291 RY*(15)C12 s(0.00%)p1.00(5.49%)d17.22(94.51%) 0.000000433 - 2.682274102
292 RY*(16)C12 s(0.00%)p1.00(10.05%)d8.95(89.95%) 0.000004886 - 1.913741144
293 RY*(17)C12 s(38.93%)p0.83(32.21%)d0.74(28.86%) 0.000004604 - 1.543850192
294 RY*(18)C12 s(0.00%)p1.00(1.34%)d73.58(98.66%) 0.000000489 - 2.763359704
295 RY*(19)C12 s(62.04%)p0.01(0.91%)d0.60(37.04%) 0.000002026 - 12.765839167
296 RY*(20)C12 s(1.59%)p17.28(27.49%)d44.60(70.92%) 0.000003370 - 2.167281298
297 RY*(21)C12 s(13.32%)p3.14(41.88%)d3.36(44.80%) 0.000003994 - 4.209309688
298 RY*(22)C12 s(5.60%)p3.24(18.13%)d13.63(76.28%) 0.000008204 - 2.631901165
299 RY*(1)O13 s(0.80%)p99.99(96.66%)d3.18(2.54%) 0.004220424 - 0.922823803
300 RY*(2)O13 s(76.83%)p0.28(21.22%)d0.03(1.95%) 0.000705402 - 1.133253341
301 RY*(3)O13 s(0.00%)p1.00(87.96%)d0.14(12.04%) 0.000620132 - 0.887385029
302 RY*(4)O13 s(17.06%)p3.33(56.88%)d1.53(26.06%) 0.000151237 - 1.351363289
303 RY*(5)O13 s(7.70%)p4.01(30.88%)d7.98(61.42%) 0.000100271 - 1.961589972
304 RY*(6)O13 s(5.76%)p4.10(23.60%)d12.26(70.64%) 0.000061964 - 1.890242021
305 RY*(7)O13 s(0.00%)p1.00(31.21%)d2.20(68.79%) 0.000030179 - 1.332467385
306 RY*(8)O13 s(6.15%)p11.91(73.27%)d3.34(20.57%) 0.000028229 - 2.309436165
307 RY*(9)O13 s(21.31%)p3.67(78.11%)d0.03(0.58%) 0.000003129 - 3.959230376
308 RY*(10)O13 s(12.86%)p6.53(84.03%)d0.24(3.11%) 0.000009884 - 1.268899073
309 RY*(11)O13 s(0.00%)p1.00(74.48%)d0.34(25.52%) 0.000000699 - 1.279581602
310 RY*(12)O13 s(0.00%)p1.00(98.54%)d0.01(1.46%) 0.000000177 - 4.806759481
311 RY*(13)O13 s(1.87%)p43.99(82.48%)d8.35(15.65%) 0.000003025 - 4.282093638
312 RY*(14)O13 s(0.18%)p2.29(0.42%)d99.99(99.40%) 0.000000151 - 6.918614080
313 RY*(15)O13 s(0.00%)p1.00(5.80%)d16.24(94.20%) 0.000000365 - 1.483700930
314 RY*(16)O13 s(0.00%)p1.00(1.12%)d88.50(98.88%) 0.000000023 - 6.448401513
315 RY*(17)O13 s(99.96%)p0.00(0.03%)d0.00(0.01%) 0.000000018 - 49.539245733
316 RY*(18)O13 s(0.00%)p1.00(1.24%)d79.41(98.76%) 0.000000004 - 6.719559847
317 RY*(19)O13 s(46.90%)p0.51(24.05%)d0.62(29.05%) 0.000007611 - 1.974506826
318 RY*(20)O13 s(0.17%)p7.14(1.19%)d99.99(98.65%) 0.000000756 - 6.426506134
319 RY*(21)O13 s(2.23%)p12.42(27.74%)d31.34(70.02%) 0.000003721 - 1.779079800
320 RY*(22)O13 s(0.19%)p1.74(0.32%)d99.99(99.49%) 0.000000262 - 6.789304086
321 RY*(1)H14 s(98.63%)p0.01(1.37%) 0.002520700 - 0.537826221
322 RY*(2)H14 s(79.57%)p0.26(20.43%) 0.000139661 - 2.220295654
323 RY*(3)H14 s(21.75%)p3.60(78.25%) 0.000095242 - 2.239396792
324 RY*(4)H14 s(0.00%)p1.00(100.00%) 0.000071121 - 1.690560728
325 RY*(5)H14 s(0.12%)p99.99(99.88%) 0.000036988 - 2.635973554
326 RY*(1)H15 s(99.93%)p0.00(0.07%) 0.000981242 - 1.429046154
327 RY*(2)H15 s(0.00%)p1.00(100.00%) 0.000203870 - 1.904014409
328 RY*(3)H15 s(88.65%)p0.13(11.35%) 0.000175909 - 1.899416634
329 RY*(4)H15 s(1.54%)p63.88(98.46%) 0.000055164 - 2.635890259
330 RY*(5)H15 s(9.92%)p9.08(90.08%) 0.000031945 - 2.510168041
331 RY*(1)H16 s(97.86%)p0.02(2.14%) 0.000821082 - 1.305576218
332 RY*(2)H16 s(0.00%)p1.00(100.00%) 0.000192019 - 1.922099803
333 RY*(3)H16 s(85.31%)p0.17(14.69%) 0.000172943 - 2.088069487
334 RY*(4)H16 s(2.97%)p32.71(97.03%) 0.000061474 - 2.611572422
335 RY*(5)H16 s(13.90%)p6.19(86.10%) 0.000037168 - 2.512393878
336 RY*(1)O17 s(3.41%)p27.20(92.88%)d1.08(3.70%) 0.002270810 - 1.065122572
337 RY*(2)O17 s(0.00%)p1.00(93.45%)d0.07(6.55%) 0.001080546 - 0.776217374
338 RY*(3)O17 s(15.39%)p4.76(73.27%)d0.74(11.34%) 0.000395766 - 1.580512756
339 RY*(4)O17 s(53.56%)p0.49(26.29%)d0.38(20.15%) 0.000192119 - 2.080828716
340 RY*(5)O17 s(0.00%)p1.00(5.50%)d17.17(94.50%) 0.000176517 - 1.592416887
341 RY*(6)O17 s(7.80%)p4.08(31.83%)d7.74(60.37%) 0.000184018 - 1.897185184
342 RY*(7)O17 s(1.30%)p14.20(18.50%)d61.58(80.20%) 0.000125425 - 1.912818694
343 RY*(8)O17 s(3.95%)p23.38(92.33%)d0.94(3.72%) 0.000043644 - 1.547538863
344 RY*(9)O17 s(9.54%)p2.07(19.72%)d7.42(70.74%) 0.000036815 - 2.472096319
345 RY*(10)O17 s(38.18%)p1.50(57.17%)d0.12(4.65%) 0.000029167 - 1.963356446
346 RY*(11)O17 s(0.00%)p1.00(80.50%)d0.24(19.50%) 0.000020206 - 1.800344954
347 RY*(12)O17 s(0.00%)p1.00(99.71%)d0.00(0.29%) 0.000000100 - 4.976268486
348 RY*(13)O17 s(99.97%)p0.00(0.03%)d0.00(0.00%) 0.000000028 - 49.541228153
349 RY*(14)O17 s(0.43%)p3.34(1.43%)d99.99(98.14%) 0.000000520 - 6.772723406
350 RY*(15)O17 s(0.00%)p1.00(4.22%)d22.68(95.78%) 0.000000432 - 1.616655828
351 RY*(16)O17 s(0.00%)p1.00(8.19%)d11.20(91.81%) 0.000000308 - 6.288109057
352 RY*(17)O17 s(0.76%)p83.57(63.51%)d47.02(35.73%) 0.000007395 - 3.665828327
353 RY*(18)O17 s(0.00%)p1.00(8.81%)d10.35(91.19%) 0.000000120 - 6.090962848
354 RY*(19)O17 s(1.53%)p63.48(96.83%)d1.08(1.64%) 0.000001737 - 4.985622818
355 RY*(20)O17 s(0.42%)p23.68(9.92%)d99.99(89.66%) 0.000001779 - 6.024561608
356 RY*(21)O17 s(63.57%)p0.25(15.96%)d0.32(20.47%) 0.000006699 - 1.708095279
357 RY*(22)O17 s(0.23%)p5.57(1.27%)d99.99(98.51%) 0.000000191 - 6.743368420
358 RY*(1)H18 s(98.53%)p0.01(1.47%) 0.000338116 - 0.509952862
359 RY*(2)H18 s(72.78%)p0.37(27.22%) 0.000180997 - 2.103982152
360 RY*(3)H18 s(0.00%)p1.00(100.00%) 0.000097603 - 1.798947420
361 RY*(4)H18 s(27.96%)p2.58(72.04%) 0.000059052 - 2.217907191
362 RY*(5)H18 s(0.80%)p99.99(99.20%) 0.000033858 - 2.508703657
363 RY*(1)H19 s(98.11%)p0.02(1.89%) 0.000957641 - 0.617934362
364 RY*(2)H19 s(55.19%)p0.81(44.81%) 0.000237270 - 2.066148747
365 RY*(3)H19 s(24.37%)p3.10(75.63%) 0.000110271 - 1.950227927
366 RY*(4)H19 s(22.13%)p3.52(77.87%) 0.000093835 - 1.978882913
367 RY*(5)H19 s(0.25%)p99.99(99.75%) 0.000032681 - 2.669774277
368 RY*(1)H20 s(98.11%)p0.02(1.89%) 0.000957641 - 0.617934362
369 RY*(2)H20 s(55.19%)p0.81(44.81%) 0.000237270 - 2.066148747
370 RY*(3)H20 s(24.37%)p3.10(75.63%) 0.000110271 - 1.950227927
371 RY*(4)H20 s(22.13%)p3.52(77.87%) 0.000093835 - 1.978882913
372 RY*(5)H20 s(0.25%)p99.99(99.75%) 0.000032681 - 2.669774277

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 214, 215 1.991400535 - -0.833525625
2 BD(1)C1-H18 216, 217 1.992274530 - -0.543782285
3 BD(1)C1-H19 218, 219 1.994335284 - -0.543332722
4 BD(1)C1-H20 220, 221 1.994335284 - -0.543332722
5 BD(1)O2-C3 222, 223 1.992748487 - -0.937955478
6 BD(1)C3-C4 224, 225 1.972636887 - -0.682479022
7 BD(1)C3-O17 226, 227 1.995244982 - -1.102771530
8 BD(2)C3-O17 228, 229 1.981749257 - -0.400841758
9 BD(1)C4-C5 230, 231 1.973047547 - -0.719601036
10 BD(2)C4-C5 232, 233 1.622491008 - -0.275377969
11 BD(1)C4-C9 234, 235 1.975021790 - -0.720814001
12 BD(1)C5-C6 236, 237 1.978369283 - -0.727108306
13 BD(1)C5-H16 238, 239 1.977948444 - -0.533146183
14 BD(1)C6-C7 240, 241 1.975586456 - -0.722687932
15 BD(2)C6-C7 242, 243 1.623846093 - -0.276607541
16 BD(1)C6-H15 244, 245 1.978399021 - -0.542138291
17 BD(1)C7-C8 246, 247 1.973377169 - -0.716572947
18 BD(1)C7-C12 248, 249 1.981540128 - -0.683367266
19 BD(1)C8-C9 250, 251 1.978381766 - -0.726394658
20 BD(2)C8-C9 252, 253 1.642023023 - -0.274391835
21 BD(1)C8-H11 254, 255 1.977919161 - -0.531614066
22 BD(1)C9-H10 256, 257 1.978366838 - -0.536073317
23 BD(1)C12-O13 258, 259 1.995937542 - -1.094087797
24 BD(2)C12-O13 260, 261 1.977915727 - -0.397325105
25 BD(1)C12-H14 262, 263 1.986403062 - -0.548416378
26 CR(1)C1 264 1.999238430 - -10.113203632
27 CR(1)O2 265 1.999719356 - -18.987904611
28 CR(1)C3 266 1.999265957 - -10.198477491
29 CR(1)C4 267 1.998896528 - -10.071270395
30 CR(1)C5 268 1.999077921 - -10.052937449
31 CR(1)C6 269 1.999078491 - -10.057362522
32 CR(1)C7 270 1.998956853 - -10.063402445
33 CR(1)C8 271 1.999062347 - -10.051774051
34 CR(1)C9 272 1.999081798 - -10.054379010
35 CR(1)C12 273 1.999367327 - -10.148192599
36 CR(1)O13 274 1.999764416 - -18.875091774
37 CR(1)O17 275 1.999744014 - -18.858253707
38 LP(1)O2 276 1.965184835 - -0.588757944
39 LP(2)O2 277 1.791829579 - -0.345029224
40 LP(1)O13 278 1.985139884 - -0.712836758
41 LP(2)O13 279 1.880874429 - -0.283967586
42 LP(1)O17 280 1.979517699 - -0.712634013
43 LP(2)O17 281 1.850734060 - -0.281451819
44 RY*(1)C1 282 0.003287022 - 0.978452780
45 RY*(2)C1 283 0.001687842 - 1.417586513
46 RY*(3)C1 284 0.001637177 - 0.841418424
47 RY*(4)C1 285 0.000389776 - 1.619730546
48 RY*(5)C1 286 0.000287268 - 1.760957232
49 RY*(6)C1 287 0.000125029 - 1.044265153
50 RY*(7)C1 288 0.000050240 - 1.339569295
51 RY*(8)C1 289 0.000043172 - 1.873861998
52 RY*(9)C1 290 0.000004294 - 1.725675751
53 RY*(10)C1 291 0.000001373 - 2.389689182
54 RY*(11)C1 292 0.000009603 - 0.828466691
55 RY*(12)C1 293 0.000000143 - 2.228026043
56 RY*(13)C1 294 0.000004611 - 2.246104541
57 RY*(14)C1 295 0.000010071 - 2.660992092
58 RY*(15)C1 296 0.000000141 - 3.132860601
59 RY*(16)C1 297 0.000000603 - 23.078931037
60 RY*(17)C1 298 0.000001324 - 2.053104389
61 RY*(18)C1 299 0.000000024 - 2.291832889
62 RY*(19)C1 300 0.000002326 - 1.606871996
63 RY*(20)C1 301 0.000002011 - 2.292531194
64 RY*(21)C1 302 0.000001706 - 2.475082829
65 RY*(22)C1 303 0.000002218 - 2.311660894
66 RY*(1)O2 304 0.002664522 - 0.776296065
67 RY*(2)O2 305 0.002437250 - 0.832299334
68 RY*(3)O2 306 0.001109585 - 1.135135213
69 RY*(4)O2 307 0.000672300 - 1.392284970
70 RY*(5)O2 308 0.000463872 - 1.515909121
71 RY*(6)O2 309 0.000275998 - 1.333748841
72 RY*(7)O2 310 0.000253294 - 2.110444474
73 RY*(8)O2 311 0.000154618 - 1.923528613
74 RY*(9)O2 312 0.000119986 - 2.142157296
75 RY*(10)O2 313 0.000088674 - 4.993914692
76 RY*(11)O2 314 0.000065751 - 1.689856482
77 RY*(12)O2 315 0.000021922 - 2.631834986
78 RY*(13)O2 316 0.000019538 - 1.743317139
79 RY*(14)O2 317 0.000003504 - 6.249672622
80 RY*(15)O2 318 0.000000001 - 1.564623167
81 RY*(16)O2 319 0.000000068 - 49.509648802
82 RY*(17)O2 320 0.000002995 - 4.145308957
83 RY*(18)O2 321 0.000000003 - 6.511596534
84 RY*(19)O2 322 0.000000006 - 4.928400753
85 RY*(20)O2 323 0.000003544 - 6.360684533
86 RY*(21)O2 324 0.000003264 - 5.048206461
87 RY*(22)O2 325 0.000000235 - 6.839271318
88 RY*(1)C3 326 0.018531031 - 1.207319821
89 RY*(2)C3 327 0.004953818 - 1.666347366
90 RY*(3)C3 328 0.002543722 - 2.474169339
91 RY*(4)C3 329 0.002533410 - 2.801459723
92 RY*(5)C3 330 0.001046473 - 1.678812363
93 RY*(6)C3 331 0.000689039 - 1.403832568
94 RY*(7)C3 332 0.000640797 - 2.724159471
95 RY*(8)C3 333 0.000243018 - 2.083191704
96 RY*(9)C3 334 0.000198815 - 0.855313455
97 RY*(10)C3 335 0.000153400 - 4.356856263
98 RY*(11)C3 336 0.000089844 - 5.144917088
99 RY*(12)C3 337 0.000046546 - 10.627435038
100 RY*(13)C3 338 0.000034636 - 2.902901316
101 RY*(14)C3 339 0.000008585 - 3.971443922
102 RY*(15)C3 340 0.000015399 - 0.732053233
103 RY*(16)C3 341 0.000001458 - 2.680807597
104 RY*(17)C3 342 0.000011402 - 2.193207347
105 RY*(18)C3 343 0.000002447 - 2.840756436
106 RY*(19)C3 344 0.000000169 - 2.758278475
107 RY*(20)C3 345 0.000005278 - 2.752138750
108 RY*(21)C3 346 0.000003050 - 5.165587516
109 RY*(22)C3 347 0.000006844 - 3.246407657
110 RY*(1)C4 348 0.006585508 - 1.352957322
111 RY*(2)C4 349 0.005937935 - 1.304912497
112 RY*(3)C4 350 0.001090423 - 1.518791519
113 RY*(4)C4 351 0.000818631 - 0.764022652
114 RY*(5)C4 352 0.000791708 - 2.140245312
115 RY*(6)C4 353 0.000551947 - 2.629281969
116 RY*(7)C4 354 0.000487508 - 2.318438170
117 RY*(8)C4 355 0.000413859 - 2.249147600
118 RY*(9)C4 356 0.000212275 - 1.833294006
119 RY*(10)C4 357 0.000154521 - 3.048535028
120 RY*(11)C4 358 0.000148970 - 2.158370985
121 RY*(12)C4 359 0.000136255 - 2.207554131
122 RY*(13)C4 360 0.000081832 - 2.920175403
123 RY*(14)C4 361 0.000051196 - 2.834612480
124 RY*(15)C4 362 0.000042698 - 2.508873327
125 RY*(16)C4 363 0.000042209 - 1.543739342
126 RY*(17)C4 364 0.000026848 - 2.912873287
127 RY*(18)C4 365 0.000011075 - 2.254509173
128 RY*(19)C4 366 0.000002098 - 2.613682792
129 RY*(20)C4 367 0.000001969 - 19.193827325
130 RY*(21)C4 368 0.000009546 - 0.579247880
131 RY*(22)C4 369 0.000001689 - 3.333233923
132 RY*(1)C5 370 0.006407382 - 1.296996324
133 RY*(2)C5 371 0.002693198 - 1.051915967
134 RY*(3)C5 372 0.000945237 - 0.536706601
135 RY*(4)C5 373 0.000757208 - 1.665153104
136 RY*(5)C5 374 0.000546797 - 2.670984372
137 RY*(6)C5 375 0.000353367 - 2.807945817
138 RY*(7)C5 376 0.000278403 - 1.848161806
139 RY*(8)C5 377 0.000171326 - 1.032039117
140 RY*(9)C5 378 0.000148378 - 2.071740147
141 RY*(10)C5 379 0.000124421 - 0.910389899
142 RY*(11)C5 380 0.000113053 - 2.099998215
143 RY*(12)C5 381 0.000068385 - 3.287420433
144 RY*(13)C5 382 0.000038820 - 1.057572619
145 RY*(14)C5 383 0.000037530 - 2.245927201
146 RY*(15)C5 384 0.000018592 - 2.679471319
147 RY*(16)C5 385 0.000026585 - 3.550776579
148 RY*(17)C5 386 0.000000132 - 2.772032816
149 RY*(18)C5 387 0.000005828 - 3.691863609
150 RY*(19)C5 388 0.000006356 - 17.763897384
151 RY*(20)C5 389 0.000004028 - 1.646467283
152 RY*(21)C5 390 0.000001678 - 2.584243432
153 RY*(22)C5 391 0.000002001 - 3.373542020
154 RY*(1)C6 392 0.006282221 - 1.303007286
155 RY*(2)C6 393 0.002307638 - 0.963884293
156 RY*(3)C6 394 0.000850342 - 2.157473432
157 RY*(4)C6 395 0.000762651 - 0.490563926
158 RY*(5)C6 396 0.000490040 - 2.289588709
159 RY*(6)C6 397 0.000413263 - 2.486046923
160 RY*(7)C6 398 0.000199710 - 2.466685473
161 RY*(8)C6 399 0.000156797 - 1.952788998
162 RY*(9)C6 400 0.000106032 - 2.253513987
163 RY*(10)C6 401 0.000096256 - 1.075896242
164 RY*(11)C6 402 0.000073456 - 1.419385378
165 RY*(12)C6 403 0.000055010 - 2.185082080
166 RY*(13)C6 404 0.000022808 - 1.623353455
167 RY*(14)C6 405 0.000014780 - 2.501365169
168 RY*(15)C6 406 0.000006796 - 19.273654648
169 RY*(16)C6 407 0.000000101 - 3.283565303
170 RY*(17)C6 408 0.000000656 - 2.792460318
171 RY*(18)C6 409 0.000010014 - 1.807396218
172 RY*(19)C6 410 0.000000236 - 0.341550160
173 RY*(20)C6 411 0.000007968 - 3.232688545
174 RY*(21)C6 412 0.000008247 - 3.029226305
175 RY*(22)C6 413 0.000003318 - 3.419433133
176 RY*(1)C7 414 0.007699832 - 1.378501203
177 RY*(2)C7 415 0.003870994 - 1.402795481
178 RY*(3)C7 416 0.001245114 - 1.379177887
179 RY*(4)C7 417 0.000779598 - 2.313134080
180 RY*(5)C7 418 0.000680665 - 0.772871340
181 RY*(6)C7 419 0.000626284 - 2.549480660
182 RY*(7)C7 420 0.000473277 - 2.507171660
183 RY*(8)C7 421 0.000213902 - 2.233195882
184 RY*(9)C7 422 0.000195240 - 1.929596377
185 RY*(10)C7 423 0.000126752 - 3.225526987
186 RY*(11)C7 424 0.000090424 - 2.936372060
187 RY*(12)C7 425 0.000063278 - 2.464289067
188 RY*(13)C7 426 0.000034031 - 3.258479842
189 RY*(14)C7 427 0.000030335 - 1.675083478
190 RY*(15)C7 428 0.000035301 - 2.962609203
191 RY*(16)C7 429 0.000000443 - 1.093078342
192 RY*(17)C7 430 0.000000004 - 2.654482840
193 RY*(18)C7 431 0.000000198 - 2.375480763
194 RY*(19)C7 432 0.000001845 - 19.324531210
195 RY*(20)C7 433 0.000006185 - 0.792274953
196 RY*(21)C7 434 0.000000951 - 0.823481105
197 RY*(22)C7 435 0.000001193 - 3.426202447
198 RY*(1)C8 436 0.006306625 - 1.311605501
199 RY*(2)C8 437 0.003151298 - 1.015793468
200 RY*(3)C8 438 0.000815214 - 0.624225377
201 RY*(4)C8 439 0.000765347 - 1.957613242
202 RY*(5)C8 440 0.000419584 - 2.602547577
203 RY*(6)C8 441 0.000331834 - 2.395594934
204 RY*(7)C8 442 0.000286101 - 1.949364653
205 RY*(8)C8 443 0.000241720 - 1.111739095
206 RY*(9)C8 444 0.000141199 - 2.408765491
207 RY*(10)C8 445 0.000131555 - 1.271790141
208 RY*(11)C8 446 0.000060099 - 3.640895280
209 RY*(12)C8 447 0.000054622 - 1.843544186
210 RY*(13)C8 448 0.000022733 - 3.038234395
211 RY*(14)C8 449 0.000022230 - 3.614085709
212 RY*(15)C8 450 0.000015639 - 1.356478869
213 RY*(16)C8 451 0.000009886 - 2.090155399
214 RY*(17)C8 452 0.000000451 - 2.816185920
215 RY*(18)C8 453 0.000003328 - 2.518591416
216 RY*(19)C8 454 0.000006999 - 2.692414536
217 RY*(20)C8 455 0.000004113 - 18.335610304
218 RY*(21)C8 456 0.000003100 - 0.600375888
219 RY*(22)C8 457 0.000002536 - 3.508777663
220 RY*(1)C9 458 0.006066831 - 1.278903654
221 RY*(2)C9 459 0.002379042 - 1.173271501
222 RY*(3)C9 460 0.000993699 - 0.542289305
223 RY*(4)C9 461 0.000731032 - 2.094442806
224 RY*(5)C9 462 0.000523254 - 2.304847136
225 RY*(6)C9 463 0.000364376 - 2.518487705
226 RY*(7)C9 464 0.000263004 - 2.006102908
227 RY*(8)C9 465 0.000141159 - 1.972584916
228 RY*(9)C9 466 0.000118868 - 2.090782647
229 RY*(10)C9 467 0.000100780 - 0.985452417
230 RY*(11)C9 468 0.000090187 - 1.810473916
231 RY*(12)C9 469 0.000045114 - 1.781969752
232 RY*(13)C9 470 0.000026575 - 2.601439070
233 RY*(14)C9 471 0.000030113 - 2.695741815
234 RY*(15)C9 472 0.000009780 - 0.421395053
235 RY*(16)C9 473 0.000001288 - 3.285535316
236 RY*(17)C9 474 0.000010894 - 2.501638402
237 RY*(18)C9 475 0.000007273 - 1.804739945
238 RY*(19)C9 476 0.000007817 - 20.131275299
239 RY*(20)C9 477 0.000000893 - 2.809926500
240 RY*(21)C9 478 0.000008732 - 2.794849351
241 RY*(22)C9 479 0.000002344 - 3.362908791
242 RY*(1)H10 480 0.000774428 - 1.677257406
243 RY*(2)H10 481 0.000199408 - 1.919556153
244 RY*(3)H10 482 0.000128639 - 1.856217799
245 RY*(4)H10 483 0.000051111 - 2.586618344
246 RY*(5)H10 484 0.000043906 - 2.469758852
247 RY*(1)H11 485 0.001215914 - 1.361228520
248 RY*(2)H11 486 0.000191981 - 1.920312189
249 RY*(3)H11 487 0.000170399 - 2.036280331
250 RY*(4)H11 488 0.000053203 - 2.598252790
251 RY*(5)H11 489 0.000037862 - 2.527048201
252 RY*(1)C12 490 0.011947063 - 1.180285597
253 RY*(2)C12 491 0.004214393 - 1.828758438
254 RY*(3)C12 492 0.002136090 - 1.191565084
255 RY*(4)C12 493 0.001100763 - 1.956006302
256 RY*(5)C12 494 0.000292078 - 1.751882990
257 RY*(6)C12 495 0.000173686 - 3.474642494
258 RY*(7)C12 496 0.000128415 - 2.821073614
259 RY*(8)C12 497 0.000116747 - 0.597368818
260 RY*(9)C12 498 0.000052347 - 0.726146151
261 RY*(10)C12 499 0.000027121 - 6.504151308
262 RY*(11)C12 500 0.000003442 - 0.836707802
263 RY*(12)C12 501 0.000000832 - 2.357174169
264 RY*(13)C12 502 0.000004586 - 4.723057820
265 RY*(14)C12 503 0.000003331 - 3.196135366
266 RY*(15)C12 504 0.000000433 - 2.682274102
267 RY*(16)C12 505 0.000004886 - 1.913741144
268 RY*(17)C12 506 0.000004604 - 1.543850192
269 RY*(18)C12 507 0.000000489 - 2.763359704
270 RY*(19)C12 508 0.000002026 - 12.765839167
271 RY*(20)C12 509 0.000003370 - 2.167281298
272 RY*(21)C12 510 0.000003994 - 4.209309688
273 RY*(22)C12 511 0.000008204 - 2.631901165
274 RY*(1)O13 512 0.004220424 - 0.922823803
275 RY*(2)O13 513 0.000705402 - 1.133253341
276 RY*(3)O13 514 0.000620132 - 0.887385029
277 RY*(4)O13 515 0.000151237 - 1.351363289
278 RY*(5)O13 516 0.000100271 - 1.961589972
279 RY*(6)O13 517 0.000061964 - 1.890242021
280 RY*(7)O13 518 0.000030179 - 1.332467385
281 RY*(8)O13 519 0.000028229 - 2.309436165
282 RY*(9)O13 520 0.000003129 - 3.959230376
283 RY*(10)O13 521 0.000009884 - 1.268899073
284 RY*(11)O13 522 0.000000699 - 1.279581602
285 RY*(12)O13 523 0.000000177 - 4.806759481
286 RY*(13)O13 524 0.000003025 - 4.282093638
287 RY*(14)O13 525 0.000000151 - 6.918614080
288 RY*(15)O13 526 0.000000365 - 1.483700930
289 RY*(16)O13 527 0.000000023 - 6.448401513
290 RY*(17)O13 528 0.000000018 - 49.539245733
291 RY*(18)O13 529 0.000000004 - 6.719559847
292 RY*(19)O13 530 0.000007611 - 1.974506826
293 RY*(20)O13 531 0.000000756 - 6.426506134
294 RY*(21)O13 532 0.000003721 - 1.779079800
295 RY*(22)O13 533 0.000000262 - 6.789304086
296 RY*(1)H14 534 0.002520700 - 0.537826221
297 RY*(2)H14 535 0.000139661 - 2.220295654
298 RY*(3)H14 536 0.000095242 - 2.239396792
299 RY*(4)H14 537 0.000071121 - 1.690560728
300 RY*(5)H14 538 0.000036988 - 2.635973554
301 RY*(1)H15 539 0.000981242 - 1.429046154
302 RY*(2)H15 540 0.000203870 - 1.904014409
303 RY*(3)H15 541 0.000175909 - 1.899416634
304 RY*(4)H15 542 0.000055164 - 2.635890259
305 RY*(5)H15 543 0.000031945 - 2.510168041
306 RY*(1)H16 544 0.000821082 - 1.305576218
307 RY*(2)H16 545 0.000192019 - 1.922099803
308 RY*(3)H16 546 0.000172943 - 2.088069487
309 RY*(4)H16 547 0.000061474 - 2.611572422
310 RY*(5)H16 548 0.000037168 - 2.512393878
311 RY*(1)O17 549 0.002270810 - 1.065122572
312 RY*(2)O17 550 0.001080546 - 0.776217374
313 RY*(3)O17 551 0.000395766 - 1.580512756
314 RY*(4)O17 552 0.000192119 - 2.080828716
315 RY*(5)O17 553 0.000176517 - 1.592416887
316 RY*(6)O17 554 0.000184018 - 1.897185184
317 RY*(7)O17 555 0.000125425 - 1.912818694
318 RY*(8)O17 556 0.000043644 - 1.547538863
319 RY*(9)O17 557 0.000036815 - 2.472096319
320 RY*(10)O17 558 0.000029167 - 1.963356446
321 RY*(11)O17 559 0.000020206 - 1.800344954
322 RY*(12)O17 560 0.000000100 - 4.976268486
323 RY*(13)O17 561 0.000000028 - 49.541228153
324 RY*(14)O17 562 0.000000520 - 6.772723406
325 RY*(15)O17 563 0.000000432 - 1.616655828
326 RY*(16)O17 564 0.000000308 - 6.288109057
327 RY*(17)O17 565 0.000007395 - 3.665828327
328 RY*(18)O17 566 0.000000120 - 6.090962848
329 RY*(19)O17 567 0.000001737 - 4.985622818
330 RY*(20)O17 568 0.000001779 - 6.024561608
331 RY*(21)O17 569 0.000006699 - 1.708095279
332 RY*(22)O17 570 0.000000191 - 6.743368420
333 RY*(1)H18 571 0.000338116 - 0.509952862
334 RY*(2)H18 572 0.000180997 - 2.103982152
335 RY*(3)H18 573 0.000097603 - 1.798947420
336 RY*(4)H18 574 0.000059052 - 2.217907191
337 RY*(5)H18 575 0.000033858 - 2.508703657
338 RY*(1)H19 576 0.000957641 - 0.617934362
339 RY*(2)H19 577 0.000237270 - 2.066148747
340 RY*(3)H19 578 0.000110271 - 1.950227927
341 RY*(4)H19 579 0.000093835 - 1.978882913
342 RY*(5)H19 580 0.000032681 - 2.669774277
343 RY*(1)H20 581 0.000957641 - 0.617934362
344 RY*(2)H20 582 0.000237270 - 2.066148747
345 RY*(3)H20 583 0.000110271 - 1.950227927
346 RY*(4)H20 584 0.000093835 - 1.978882913
347 RY*(5)H20 585 0.000032681 - 2.669774277
348 BD*(1)C1-O2 0.015691762 - 0.240486739
349 BD*(1)C1-H18 0.008963032 - 0.377408798
350 BD*(1)C1-H19 0.013015509 - 0.372337631
351 BD*(1)C1-H20 0.013015509 - 0.372337631
352 BD*(1)O2-C3 0.100283603 - 0.343124786
353 BD*(1)C3-C4 0.066157734 - 0.396000958
354 BD*(1)C3-O17 0.018573111 - 0.593903878
355 BD*(2)C3-O17 0.252449740 - -0.011613344
356 BD*(1)C4-C5 0.021288446 - 0.543885221
357 BD*(2)C4-C5 0.346947421 - 0.007566348
358 BD*(1)C4-C9 0.022942154 - 0.538931950
359 BD*(1)C5-C6 0.013743632 - 0.554305570
360 BD*(1)C5-H16 0.014373012 - 0.422703227
361 BD*(1)C6-C7 0.022367332 - 0.545560869
362 BD*(2)C6-C7 0.364617663 - 0.005610277
363 BD*(1)C6-H15 0.015792924 - 0.409274427
364 BD*(1)C7-C8 0.025014809 - 0.544881702
365 BD*(1)C7-C12 0.060730790 - 0.422588518
366 BD*(1)C8-C9 0.014187523 - 0.561879115
367 BD*(2)C8-C9 0.261276767 - 0.012920065
368 BD*(1)C8-H11 0.015086799 - 0.424610945
369 BD*(1)C9-H10 0.014117632 - 0.424017047
370 BD*(1)C12-O13 0.003443532 - 0.597508361
371 BD*(2)C12-O13 0.099534064 - -0.007606950
372 BD*(1)C12-H14 0.066984008 - 0.337769828

Quote

THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929