WebMO Job Summary

199142: C8H8O3 methyl salicylate, 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 C8H8O3
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -535.524121521 Hartree
Dipole Moment 1.1076 Debye
Server class (200210)
CPU time 335.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.2706963 0.07574227568
b 0.8289657 0.02765131937
c 0.6096019 0.02033413062

Partial Charges

Atom Symbol Charge
1 C -0.114498  
2 O -0.578346  
3 C 0.559206  
4 C 0.791523  
5 C -0.426340  
6 C -0.163717  
7 C -0.101511  
8 C 0.102548  
9 C -0.263074  
10 O -0.517285  
11 H 0.363758  
12 H 0.099936  
13 H 0.090505  
14 H 0.086907  
15 H 0.123016  
16 O -0.501137  
17 H 0.138288  
18 H 0.155111  
19 H 0.155111  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.19249
2 - 2 - -19.15832
3 - 2 - -19.12242
4 - 2 - -10.31679
5 - 2 - -10.25627
6 - 2 - -10.2407
7 - 2 - -10.19841
8 - 2 - -10.19103
9 - 2 - -10.18828
10 - 2 - -10.17989
11 - 2 - -10.17794
12 - 2 - -1.1261
13 - 2 - -1.07484
14 - 2 - -1.03646
15 - 2 - -0.87078
16 - 2 - -0.78943
17 - 2 - -0.75811
18 - 2 - -0.7396
19 - 2 - -0.65353
20 - 2 - -0.62056
21 - 2 - -0.60038
22 - 2 - -0.56337
23 - 2 - -0.53222
24 - 2 - -0.5065
25 - 2 - -0.50338
26 - 2 - -0.48288
27 - 2 - -0.46832
28 - 2 - -0.44774
29 - 2 - -0.43876
30 - 2 - -0.43525
31 - 2 - -0.41338
32 - 2 - -0.40836
33 - 2 - -0.38805
34 - 2 - -0.37817
35 - 2 - -0.35341
36 - 2 - -0.35105
37 - 2 - -0.32905
38 - 2 - -0.30034
39 - 2 - -0.2727
40 - 2 - -0.24147
41 - 0 - -0.0614
42 - 0 - -0.0136
43 - 0 - -0.00229
44 - 0 - 0.00737
45 - 0 - 0.01784
46 - 0 - 0.0273
47 - 0 - 0.03449
48 - 0 - 0.03929
49 - 0 - 0.04
50 - 0 - 0.04921
51 - 0 - 0.0557
52 - 0 - 0.06015
53 - 0 - 0.06528
54 - 0 - 0.07751
55 - 0 - 0.08765
56 - 0 - 0.09737
57 - 0 - 0.09787
58 - 0 - 0.10588
59 - 0 - 0.11603
60 - 0 - 0.12564
61 - 0 - 0.13357
62 - 0 - 0.14037
63 - 0 - 0.14263
64 - 0 - 0.14485
65 - 0 - 0.14651
66 - 0 - 0.15243
67 - 0 - 0.15714
68 - 0 - 0.16117
69 - 0 - 0.16862
70 - 0 - 0.17846
71 - 0 - 0.18099
72 - 0 - 0.18687
73 - 0 - 0.19606
74 - 0 - 0.19635
75 - 0 - 0.2027
76 - 0 - 0.20622
77 - 0 - 0.21105
78 - 0 - 0.22068
79 - 0 - 0.22835
80 - 0 - 0.2343
81 - 0 - 0.23891
82 - 0 - 0.24071
83 - 0 - 0.2472
84 - 0 - 0.25348
85 - 0 - 0.26027
86 - 0 - 0.26562
87 - 0 - 0.27139
88 - 0 - 0.28671
89 - 0 - 0.28829
90 - 0 - 0.29231
91 - 0 - 0.30026
92 - 0 - 0.3019
93 - 0 - 0.31015
94 - 0 - 0.31524
95 - 0 - 0.32573
96 - 0 - 0.33548
97 - 0 - 0.35043
98 - 0 - 0.35434
99 - 0 - 0.36232
100 - 0 - 0.38061
101 - 0 - 0.38506
102 - 0 - 0.38853
103 - 0 - 0.41494
104 - 0 - 0.44544
105 - 0 - 0.46019
106 - 0 - 0.4755
107 - 0 - 0.49291
108 - 0 - 0.50038
109 - 0 - 0.50536
110 - 0 - 0.51106
111 - 0 - 0.51854
112 - 0 - 0.52328
113 - 0 - 0.52698
114 - 0 - 0.53733
115 - 0 - 0.53905
116 - 0 - 0.55194
117 - 0 - 0.56516
118 - 0 - 0.58045
119 - 0 - 0.58311
120 - 0 - 0.59293
121 - 0 - 0.60403
122 - 0 - 0.60734
123 - 0 - 0.60795
124 - 0 - 0.62275
125 - 0 - 0.6308
126 - 0 - 0.63934
127 - 0 - 0.64429
128 - 0 - 0.66132
129 - 0 - 0.66443
130 - 0 - 0.67515
131 - 0 - 0.70016
132 - 0 - 0.70546
133 - 0 - 0.711
134 - 0 - 0.71655
135 - 0 - 0.72353
136 - 0 - 0.75006
137 - 0 - 0.75284
138 - 0 - 0.77956
139 - 0 - 0.77997
140 - 0 - 0.79218
141 - 0 - 0.80044
142 - 0 - 0.80336
143 - 0 - 0.81958
144 - 0 - 0.8283
145 - 0 - 0.83229
146 - 0 - 0.84678
147 - 0 - 0.85748
148 - 0 - 0.86118
149 - 0 - 0.891
150 - 0 - 0.91184
151 - 0 - 0.92146
152 - 0 - 0.93263
153 - 0 - 0.97921
154 - 0 - 0.9894
155 - 0 - 1.01065
156 - 0 - 1.01366
157 - 0 - 1.02833
158 - 0 - 1.05534
159 - 0 - 1.06075
160 - 0 - 1.07697
161 - 0 - 1.09694
162 - 0 - 1.11361
163 - 0 - 1.11798
164 - 0 - 1.11832
165 - 0 - 1.13166
166 - 0 - 1.14623
167 - 0 - 1.16286
168 - 0 - 1.18229
169 - 0 - 1.18318
170 - 0 - 1.18724
171 - 0 - 1.22331
172 - 0 - 1.2353
173 - 0 - 1.24018
174 - 0 - 1.24861
175 - 0 - 1.25561
176 - 0 - 1.28817
177 - 0 - 1.32122
178 - 0 - 1.33157
179 - 0 - 1.33588
180 - 0 - 1.35035
181 - 0 - 1.35127
182 - 0 - 1.35945
183 - 0 - 1.37119
184 - 0 - 1.40272
185 - 0 - 1.41536
186 - 0 - 1.42589
187 - 0 - 1.46997
188 - 0 - 1.47687
189 - 0 - 1.509
190 - 0 - 1.5182
191 - 0 - 1.56198
192 - 0 - 1.56715
193 - 0 - 1.56721
194 - 0 - 1.60809
195 - 0 - 1.62183
196 - 0 - 1.64346
197 - 0 - 1.65232
198 - 0 - 1.66428
199 - 0 - 1.67865
200 - 0 - 1.71191
201 - 0 - 1.72257
202 - 0 - 1.76002
203 - 0 - 1.79589
204 - 0 - 1.84711
205 - 0 - 1.85084
206 - 0 - 1.89011
207 - 0 - 1.90024
208 - 0 - 1.90407
209 - 0 - 1.92871
210 - 0 - 1.96669
211 - 0 - 1.97945
212 - 0 - 2.02986
213 - 0 - 2.07591
214 - 0 - 2.09341
215 - 0 - 2.09653
216 - 0 - 2.14365
217 - 0 - 2.17575
218 - 0 - 2.19188
219 - 0 - 2.20174
220 - 0 - 2.21322
221 - 0 - 2.24305
222 - 0 - 2.26348
223 - 0 - 2.29701
224 - 0 - 2.32239
225 - 0 - 2.35578
226 - 0 - 2.37325
227 - 0 - 2.39852
228 - 0 - 2.46171
229 - 0 - 2.49561
230 - 0 - 2.5846
231 - 0 - 2.61203
232 - 0 - 2.62866
233 - 0 - 2.63391
234 - 0 - 2.65389
235 - 0 - 2.66311
236 - 0 - 2.67584
237 - 0 - 2.70316
238 - 0 - 2.71998
239 - 0 - 2.73716
240 - 0 - 2.75793
241 - 0 - 2.7743
242 - 0 - 2.77992
243 - 0 - 2.80151
244 - 0 - 2.80824
245 - 0 - 2.8335
246 - 0 - 2.84588
247 - 0 - 2.88876
248 - 0 - 2.91346
249 - 0 - 2.94122
250 - 0 - 3.00355
251 - 0 - 3.04999
252 - 0 - 3.07492
253 - 0 - 3.07645
254 - 0 - 3.10287
255 - 0 - 3.11427
256 - 0 - 3.11439
257 - 0 - 3.14294
258 - 0 - 3.15734
259 - 0 - 3.20567
260 - 0 - 3.23552
261 - 0 - 3.23831
262 - 0 - 3.25125
263 - 0 - 3.27325
264 - 0 - 3.29098
265 - 0 - 3.29999
266 - 0 - 3.3349
267 - 0 - 3.35117
268 - 0 - 3.37568
269 - 0 - 3.39785
270 - 0 - 3.40953
271 - 0 - 3.42384
272 - 0 - 3.43417
273 - 0 - 3.45064
274 - 0 - 3.47931
275 - 0 - 3.49179
276 - 0 - 3.49612
277 - 0 - 3.56327
278 - 0 - 3.56933
279 - 0 - 3.58826
280 - 0 - 3.59137
281 - 0 - 3.5982
282 - 0 - 3.60642
283 - 0 - 3.62955
284 - 0 - 3.66193
285 - 0 - 3.68205
286 - 0 - 3.70522
287 - 0 - 3.72591
288 - 0 - 3.76565
289 - 0 - 3.77035
290 - 0 - 3.77738
291 - 0 - 3.82037
292 - 0 - 3.86556
293 - 0 - 3.87791
294 - 0 - 3.89436
295 - 0 - 3.94785
296 - 0 - 3.9526
297 - 0 - 3.96575
298 - 0 - 3.99551
299 - 0 - 4.05979
300 - 0 - 4.10406
301 - 0 - 4.14871
302 - 0 - 4.167
303 - 0 - 4.21432
304 - 0 - 4.23326
305 - 0 - 4.43469
306 - 0 - 4.57011
307 - 0 - 4.63391
308 - 0 - 4.78335
309 - 0 - 4.85316
310 - 0 - 4.9675
311 - 0 - 5.01918
312 - 0 - 5.05786
313 - 0 - 5.26788
314 - 0 - 5.31819
315 - 0 - 5.46564
316 - 0 - 5.60849
317 - 0 - 5.7787
318 - 0 - 6.01106
319 - 0 - 6.11976
320 - 0 - 6.759
321 - 0 - 6.83904
322 - 0 - 6.90522
323 - 0 - 6.91732
324 - 0 - 6.95514
325 - 0 - 6.98741
326 - 0 - 7.04868
327 - 0 - 7.05906
328 - 0 - 7.10336
329 - 0 - 7.22891
330 - 0 - 7.26865
331 - 0 - 7.31113
332 - 0 - 7.37854
333 - 0 - 7.46752
334 - 0 - 7.53579
335 - 0 - 23.69162
336 - 0 - 23.95897
337 - 0 - 23.98672
338 - 0 - 24.01475
339 - 0 - 24.08237
340 - 0 - 24.13605
341 - 0 - 24.16766
342 - 0 - 24.21213
343 - 0 - 49.98237
344 - 0 - 50.02203
345 - 0 - 50.09082
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.20581  
2 O -0.60004  
3 C 0.81473  
4 C -0.24728  
5 C -0.13256  
6 C -0.24080  
7 C -0.15492  
8 C -0.25629  
9 C 0.36971  
10 O -0.68292  
11 H 0.50209  
12 H 0.22078  
13 H 0.20720  
14 H 0.21008  
15 H 0.22969  
16 O -0.60253  
17 H 0.18600  
18 H 0.19145  
19 H 0.19145  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999246656 - -10.116677882
2 C1 Val(2S) 1.092883110 - -0.296470625
3 C1 Ryd(3S) 0.002122745 - 0.899091674
4 C1 Ryd(4S) 0.000043592 - 1.148442493
5 C1 Ryd(5S) 0.000002926 - 22.921806217
6 C1 Val(2p) 0.810788362 - -0.101249622
7 C1 Ryd(3p) 0.003247073 - 0.543644095
8 C1 Ryd(4p) 0.000201106 - 1.557670633
9 C1 Ryd(5p) 0.000061033 - 1.637708053
10 C1 Val(2p) 1.083431669 - -0.121672541
11 C1 Ryd(3p) 0.002688687 - 0.723002836
12 C1 Ryd(4p) 0.000192513 - 1.553876733
13 C1 Ryd(5p) 0.000071543 - 1.611311473
14 C1 Val(2p) 1.204175148 - -0.129945165
15 C1 Ryd(3p) 0.000720248 - 0.555732088
16 C1 Ryd(4p) 0.000311829 - 1.527148626
17 C1 Ryd(5p) 0.000020831 - 1.639430115
18 C1 Ryd(3d) 0.001097966 - 2.499046190
19 C1 Ryd(4d) 0.000146801 - 2.682200251
20 C1 Ryd(4d) 0.001277756 - 2.548160936
21 C1 Ryd(3d) 0.000058876 - 2.221592133
22 C1 Ryd(4d) 0.000458679 - 2.342516442
23 C1 Ryd(3d) 0.000334244 - 2.302026541
24 C1 Ryd(3d) 0.001206495 - 2.523520253
25 C1 Ryd(4d) 0.000089661 - 2.531954201
26 C1 Ryd(3d) 0.000821667 - 2.545157568
27 C1 Ryd(4d) 0.000105808 - 2.608037689
28 O2 Cor(1S) 1.999713770 - -18.999826074
29 O2 Val(2S) 1.627942805 - -0.920481197
30 O2 Ryd(3S) 0.001860876 - 1.063942505
31 O2 Ryd(4S) 0.000155928 - 1.337609604
32 O2 Ryd(5S) 0.000000459 - 49.394030415
33 O2 Val(2p) 1.635304019 - -0.367933083
34 O2 Ryd(4p) 0.001427839 - 1.219012169
35 O2 Ryd(3p) 0.000744343 - 1.037173723
36 O2 Ryd(5p) 0.000028204 - 5.086560078
37 O2 Val(2p) 1.499364730 - -0.361812712
38 O2 Ryd(3p) 0.002508153 - 0.797453880
39 O2 Ryd(4p) 0.000784527 - 0.844240806
40 O2 Ryd(5p) 0.000084133 - 5.122109308
41 O2 Val(2p) 1.820847366 - -0.354617486
42 O2 Ryd(3p) 0.003621958 - 0.519011087
43 O2 Ryd(4p) 0.000669022 - 0.756667967
44 O2 Ryd(5p) 0.000002315 - 4.883131834
45 O2 Ryd(3d) 0.000987112 - 2.392989559
46 O2 Ryd(4d) 0.000040619 - 7.200899531
47 O2 Ryd(3d) 0.000821338 - 1.899415324
48 O2 Ryd(4d) 0.000035471 - 6.743977624
49 O2 Ryd(3d) 0.000925800 - 1.917314827
50 O2 Ryd(4d) 0.000032796 - 6.772098910
51 O2 Ryd(3d) 0.001325326 - 2.597850874
52 O2 Ryd(4d) 0.000057975 - 7.325211240
53 O2 Ryd(3d) 0.000747649 - 2.239140455
54 O2 Ryd(4d) 0.000007150 - 6.918911730
55 C3 Cor(1S) 1.999262653 - -10.197272721
56 C3 Val(2S) 0.756794975 - -0.143474475
57 C3 Ryd(3S) 0.003428781 - 1.149094961
58 C3 Ryd(4S) 0.000130510 - 1.405114648
59 C3 Ryd(5S) 0.000054564 - 20.994565025
60 C3 Val(2p) 0.895612704 - -0.041439294
61 C3 Ryd(4p) 0.013695482 - 1.394995928
62 C3 Ryd(3p) 0.000310022 - 0.567461914
63 C3 Ryd(5p) 0.000233336 - 2.278967331
64 C3 Val(2p) 0.719098641 - -0.040665840
65 C3 Ryd(4p) 0.011246056 - 1.320852424
66 C3 Ryd(3p) 0.000227325 - 0.681775787
67 C3 Ryd(5p) 0.000279551 - 2.539177756
68 C3 Val(2p) 0.775360942 - -0.141699567
69 C3 Ryd(4p) 0.000516215 - 0.770339789
70 C3 Ryd(3p) 0.000656827 - 0.454914417
71 C3 Ryd(5p) 0.000160539 - 2.386693923
72 C3 Ryd(3d) 0.001284623 - 3.368637066
73 C3 Ryd(4d) 0.000127694 - 3.535143871
74 C3 Ryd(4d) 0.001420481 - 2.628135955
75 C3 Ryd(3d) 0.000102129 - 2.521672174
76 C3 Ryd(4d) 0.001716107 - 2.549553914
77 C3 Ryd(3d) 0.000196202 - 2.452970987
78 C3 Ryd(4d) 0.002564813 - 3.425339213
79 C3 Ryd(3d) 0.000147952 - 3.354522639
80 C3 Ryd(3d) 0.000421124 - 2.770952326
81 C3 Ryd(4d) 0.000224026 - 3.041460547
82 C4 Cor(1S) 1.998816498 - -10.055486279
83 C4 Val(2S) 0.906000178 - -0.163541507
84 C4 Ryd(3S) 0.000994325 - 1.160708981
85 C4 Ryd(4S) 0.000108543 - 1.237470487
86 C4 Ryd(5S) 0.000013138 - 21.353340233
87 C4 Val(2p) 1.079521894 - -0.085906333
88 C4 Ryd(4p) 0.004952666 - 1.735909051
89 C4 Ryd(3p) 0.000174063 - 0.780603007
90 C4 Ryd(5p) 0.000137873 - 3.457203154
91 C4 Val(2p) 1.111742790 - -0.092784931
92 C4 Ryd(4p) 0.005565280 - 1.354118022
93 C4 Ryd(3p) 0.000221994 - 0.652849330
94 C4 Ryd(5p) 0.000182589 - 3.496244983
95 C4 Val(2p) 1.131178641 - -0.131251908
96 C4 Ryd(4p) 0.001081530 - 0.596121009
97 C4 Ryd(3p) 0.000288823 - 0.389751121
98 C4 Ryd(5p) 0.000018543 - 2.798387305
99 C4 Ryd(3d) 0.001275702 - 2.255505608
100 C4 Ryd(4d) 0.000683799 - 3.720184624
101 C4 Ryd(3d) 0.000397442 - 1.055417554
102 C4 Ryd(4d) 0.000163565 - 3.367004570
103 C4 Ryd(3d) 0.000499390 - 1.080978281
104 C4 Ryd(4d) 0.000253083 - 3.353950354
105 C4 Ryd(3d) 0.000814382 - 2.162901936
106 C4 Ryd(4d) 0.000633118 - 3.776553144
107 C4 Ryd(3d) 0.001517636 - 1.908092880
108 C4 Ryd(4d) 0.000046365 - 3.546268785
109 C5 Cor(1S) 1.999103517 - -10.038734826
110 C5 Val(2S) 0.943054828 - -0.167799847
111 C5 Ryd(3S) 0.001670791 - 1.133671604
112 C5 Ryd(4S) 0.000081196 - 1.684056078
113 C5 Ryd(5S) 0.000015037 - 20.727899208
114 C5 Val(2p) 1.163609383 - -0.062171944
115 C5 Ryd(4p) 0.005826012 - 1.264055475
116 C5 Ryd(3p) 0.000328296 - 0.462993807
117 C5 Ryd(5p) 0.000104164 - 3.579643026
118 C5 Val(2p) 1.068601103 - -0.053383274
119 C5 Ryd(4p) 0.004352109 - 0.926259215
120 C5 Ryd(3p) 0.000469409 - 0.530266298
121 C5 Ryd(5p) 0.000153596 - 3.495032208
122 C5 Val(2p) 0.938812821 - -0.114797070
123 C5 Ryd(4p) 0.000752737 - 0.528336765
124 C5 Ryd(3p) 0.000437503 - 0.312658548
125 C5 Ryd(5p) 0.000021330 - 2.791863880
126 C5 Ryd(3d) 0.000699740 - 2.215099096
127 C5 Ryd(4d) 0.000624411 - 3.676532752
128 C5 Ryd(3d) 0.000382614 - 1.328471514
129 C5 Ryd(4d) 0.000127590 - 2.994881340
130 C5 Ryd(3d) 0.000329244 - 1.395462393
131 C5 Ryd(4d) 0.000132276 - 3.074774158
132 C5 Ryd(3d) 0.000839946 - 2.119808380
133 C5 Ryd(4d) 0.000526437 - 3.618297898
134 C5 Ryd(3d) 0.001440027 - 1.870755474
135 C5 Ryd(4d) 0.000066995 - 3.367734070
136 C6 Cor(1S) 1.999138754 - -10.030886872
137 C6 Val(2S) 0.945912105 - -0.167112122
138 C6 Ryd(3S) 0.001229038 - 1.287242710
139 C6 Ryd(4S) 0.000095740 - 1.318971308
140 C6 Ryd(5S) 0.000008584 - 20.867916150
141 C6 Val(2p) 1.060987763 - -0.056414704
142 C6 Ryd(4p) 0.004739005 - 0.805146924
143 C6 Ryd(3p) 0.000448037 - 0.589520878
144 C6 Ryd(5p) 0.000210163 - 3.356415990
145 C6 Val(2p) 1.175609167 - -0.061740988
146 C6 Ryd(4p) 0.006475203 - 1.140378518
147 C6 Ryd(3p) 0.000257863 - 0.406627962
148 C6 Ryd(5p) 0.000054792 - 3.403044482
149 C6 Val(2p) 1.038967303 - -0.115418131
150 C6 Ryd(4p) 0.001440369 - 0.503333532
151 C6 Ryd(3p) 0.000312536 - 0.317340926
152 C6 Ryd(5p) 0.000028490 - 2.755174701
153 C6 Ryd(3d) 0.000833645 - 2.130479667
154 C6 Ryd(4d) 0.000381407 - 3.515224219
155 C6 Ryd(3d) 0.000152797 - 1.478019100
156 C6 Ryd(4d) 0.000128242 - 3.007394766
157 C6 Ryd(3d) 0.000373645 - 1.370934237
158 C6 Ryd(4d) 0.000053693 - 2.910403037
159 C6 Ryd(3d) 0.000647359 - 2.250737743
160 C6 Ryd(4d) 0.000841353 - 3.565746266
161 C6 Ryd(3d) 0.001386217 - 1.869389059
162 C6 Ryd(4d) 0.000083791 - 3.241029869
163 C7 Cor(1S) 1.999162323 - -10.043632099
164 C7 Val(2S) 0.952248055 - -0.177275479
165 C7 Ryd(3S) 0.001174865 - 1.302602588
166 C7 Ryd(4S) 0.000088060 - 2.785647498
167 C7 Ryd(5S) 0.000007890 - 19.492100987
168 C7 Val(2p) 1.146329695 - -0.061711735
169 C7 Ryd(4p) 0.006329930 - 1.017102488
170 C7 Ryd(3p) 0.000274430 - 0.428060189
171 C7 Ryd(5p) 0.000079336 - 3.475829072
172 C7 Val(2p) 1.083645293 - -0.057616636
173 C7 Ryd(4p) 0.004867072 - 0.890432259
174 C7 Ryd(3p) 0.000411691 - 0.475208389
175 C7 Ryd(5p) 0.000161120 - 3.459204131
176 C7 Val(2p) 0.953961912 - -0.118113167
177 C7 Ryd(4p) 0.000738143 - 0.512336788
178 C7 Ryd(3p) 0.000294424 - 0.319444522
179 C7 Ryd(5p) 0.000020323 - 2.738647648
180 C7 Ryd(3d) 0.000807184 - 2.134599579
181 C7 Ryd(4d) 0.000711191 - 3.565611949
182 C7 Ryd(3d) 0.000302508 - 1.334175317
183 C7 Ryd(4d) 0.000077962 - 2.975041510
184 C7 Ryd(3d) 0.000331384 - 1.400399139
185 C7 Ryd(4d) 0.000126522 - 3.035724430
186 C7 Ryd(3d) 0.000792837 - 2.141419937
187 C7 Ryd(4d) 0.000540030 - 3.557830214
188 C7 Ryd(3d) 0.001366778 - 1.827424464
189 C7 Ryd(4d) 0.000070938 - 3.284202513
190 C8 Cor(1S) 1.999054358 - -10.032746763
191 C8 Val(2S) 0.949525188 - -0.173118444
192 C8 Ryd(3S) 0.001688435 - 1.118537093
193 C8 Ryd(4S) 0.000065499 - 1.353954078
194 C8 Ryd(5S) 0.000010219 - 21.165075431
195 C8 Val(2p) 1.135766807 - -0.070212867
196 C8 Ryd(4p) 0.005046635 - 1.112872438
197 C8 Ryd(3p) 0.000292287 - 0.533977047
198 C8 Ryd(5p) 0.000114965 - 3.306319171
199 C8 Val(2p) 1.104906072 - -0.063899252
200 C8 Ryd(4p) 0.006055275 - 1.058209796
201 C8 Ryd(3p) 0.000446085 - 0.555913585
202 C8 Ryd(5p) 0.000147615 - 3.372238462
203 C8 Val(2p) 1.045920788 - -0.119783497
204 C8 Ryd(4p) 0.001465670 - 0.522305165
205 C8 Ryd(3p) 0.000378805 - 0.346963063
206 C8 Ryd(5p) 0.000030872 - 2.729677156
207 C8 Ryd(3d) 0.000858691 - 2.089559286
208 C8 Ryd(4d) 0.000809688 - 3.660144597
209 C8 Ryd(3d) 0.000556130 - 1.240589952
210 C8 Ryd(4d) 0.000047066 - 3.103318484
211 C8 Ryd(3d) 0.000233391 - 1.286555554
212 C8 Ryd(4d) 0.000145189 - 3.133896847
213 C8 Ryd(3d) 0.000797639 - 2.072030383
214 C8 Ryd(4d) 0.000313425 - 3.650654856
215 C8 Ryd(3d) 0.001571257 - 1.818006852
216 C8 Ryd(4d) 0.000041663 - 3.413462698
217 C9 Cor(1S) 1.998773799 - -10.122126720
218 C9 Val(2S) 0.822423732 - -0.144340129
219 C9 Ryd(3S) 0.001003526 - 1.883496853
220 C9 Ryd(4S) 0.000133708 - 1.944524285
221 C9 Ryd(5S) 0.000019657 - 18.811880323
222 C9 Val(2p) 1.083511328 - -0.070904518
223 C9 Ryd(4p) 0.004114422 - 1.457315007
224 C9 Ryd(3p) 0.000551050 - 0.668847143
225 C9 Ryd(5p) 0.000230214 - 2.813672181
226 C9 Val(2p) 0.773525486 - -0.048951173
227 C9 Ryd(4p) 0.009043285 - 1.159453496
228 C9 Ryd(3p) 0.000526560 - 0.613070795
229 C9 Ryd(5p) 0.000132737 - 3.262595312
230 C9 Val(2p) 0.928353584 - -0.128559522
231 C9 Ryd(4p) 0.000578673 - 0.636744606
232 C9 Ryd(3p) 0.000528373 - 0.348635344
233 C9 Ryd(5p) 0.000075617 - 2.688039845
234 C9 Ryd(3d) 0.000860611 - 2.672908011
235 C9 Ryd(4d) 0.000626506 - 3.546950471
236 C9 Ryd(3d) 0.000404816 - 1.932107751
237 C9 Ryd(4d) 0.000089606 - 2.606150791
238 C9 Ryd(3d) 0.001318019 - 1.996414850
239 C9 Ryd(4d) 0.000135400 - 2.547073451
240 C9 Ryd(3d) 0.000844853 - 2.570332338
241 C9 Ryd(4d) 0.000946323 - 3.600444060
242 C9 Ryd(3d) 0.001044087 - 2.445952390
243 C9 Ryd(4d) 0.000492449 - 3.006789184
244 O10 Cor(1S) 1.999737255 - -18.935650630
245 O10 Val(2S) 1.644900506 - -0.915489059
246 O10 Ryd(4S) 0.001212688 - 1.737779164
247 O10 Ryd(3S) 0.000137709 - 1.226959856
248 O10 Ryd(5S) 0.000000376 - 49.628936351
249 O10 Val(2p) 1.692858435 - -0.325755692
250 O10 Ryd(3p) 0.002278886 - 0.895609081
251 O10 Ryd(4p) 0.000227507 - 1.380785785
252 O10 Ryd(5p) 0.000041169 - 5.286597450
253 O10 Val(2p) 1.480472703 - -0.327131736
254 O10 Ryd(3p) 0.001928331 - 0.660035159
255 O10 Ryd(4p) 0.000144551 - 1.186295890
256 O10 Ryd(5p) 0.000044909 - 5.093146502
257 O10 Val(2p) 1.839837551 - -0.325046145
258 O10 Ryd(3p) 0.002659166 - 0.469996407
259 O10 Ryd(4p) 0.000135339 - 1.056562715
260 O10 Ryd(5p) 0.000006991 - 4.882473198
261 O10 Ryd(3d) 0.003031896 - 1.959221803
262 O10 Ryd(4d) 0.000070595 - 7.051763402
263 O10 Ryd(3d) 0.002323449 - 1.470766595
264 O10 Ryd(4d) 0.000009874 - 6.740023842
265 O10 Ryd(3d) 0.001540128 - 1.738733391
266 O10 Ryd(4d) 0.000026534 - 6.907056317
267 O10 Ryd(3d) 0.006149180 - 2.078021687
268 O10 Ryd(4d) 0.000019706 - 7.070280842
269 O10 Ryd(3d) 0.003120208 - 1.844281894
270 O10 Ryd(4d) 0.000006300 - 6.919263216
271 H11 Val(1S) 0.494975173 - 0.116740216
272 H11 Ryd(3S) 0.001573496 - 1.844996936
273 H11 Ryd(2S) 0.000100497 - 1.451268618
274 H11 Ryd(2p) 0.000409999 - 2.881900408
275 H11 Ryd(2p) 0.000257778 - 2.514520327
276 H11 Ryd(2p) 0.000595406 - 1.965295287
277 H12 Val(1S) 0.777540241 - 0.043461064
278 H12 Ryd(2S) 0.000855433 - 1.240705737
279 H12 Ryd(3S) 0.000153600 - 1.778451754
280 H12 Ryd(2p) 0.000285085 - 2.814911584
281 H12 Ryd(2p) 0.000171229 - 2.696426867
282 H12 Ryd(2p) 0.000218561 - 1.947959492
283 H13 Val(1S) 0.791512360 - 0.039877286
284 H13 Ryd(2S) 0.000482367 - 1.042981403
285 H13 Ryd(3S) 0.000153132 - 2.009822757
286 H13 Ryd(2p) 0.000339897 - 2.814061335
287 H13 Ryd(2p) 0.000124493 - 2.632141001
288 H13 Ryd(2p) 0.000191170 - 1.908492574
289 H14 Val(1S) 0.788615112 - 0.045716495
290 H14 Ryd(2S) 0.000492425 - 1.071977944
291 H14 Ryd(3S) 0.000153122 - 1.993231035
292 H14 Ryd(2p) 0.000046328 - 2.557746546
293 H14 Ryd(2p) 0.000397915 - 2.903198957
294 H14 Ryd(2p) 0.000216806 - 1.920861001
295 H15 Val(1S) 0.768664986 - 0.058320905
296 H15 Ryd(2S) 0.000796519 - 1.252104963
297 H15 Ryd(3S) 0.000165048 - 1.748166102
298 H15 Ryd(2p) 0.000341607 - 2.861640314
299 H15 Ryd(2p) 0.000146339 - 2.700051963
300 H15 Ryd(2p) 0.000193545 - 1.931679266
301 O16 Cor(1S) 1.999740783 - -18.852377699
302 O16 Val(2S) 1.697687460 - -0.902688967
303 O16 Ryd(4S) 0.000527076 - 1.805752412
304 O16 Ryd(3S) 0.000180967 - 1.487133412
305 O16 Ryd(5S) 0.000000092 - 49.569141654
306 O16 Val(2p) 1.639731177 - -0.305383640
307 O16 Ryd(3p) 0.001214797 - 0.777969774
308 O16 Ryd(4p) 0.000131836 - 1.227709116
309 O16 Ryd(5p) 0.000075126 - 5.469250509
310 O16 Val(2p) 1.769208204 - -0.285487830
311 O16 Ryd(3p) 0.001703750 - 0.804287362
312 O16 Ryd(4p) 0.000160217 - 1.084559638
313 O16 Ryd(5p) 0.000037286 - 5.225180545
314 O16 Val(2p) 1.468661882 - -0.264902576
315 O16 Ryd(3p) 0.001079972 - 0.592041265
316 O16 Ryd(4p) 0.000078293 - 0.913919986
317 O16 Ryd(5p) 0.000007886 - 4.941305384
318 O16 Ryd(3d) 0.007034490 - 1.942753772
319 O16 Ryd(4d) 0.000053129 - 6.985657379
320 O16 Ryd(3d) 0.004393023 - 1.555275040
321 O16 Ryd(4d) 0.000038374 - 6.837550508
322 O16 Ryd(3d) 0.001798022 - 1.515185811
323 O16 Ryd(4d) 0.000018251 - 6.772805826
324 O16 Ryd(3d) 0.006499445 - 1.909717294
325 O16 Ryd(4d) 0.000082085 - 7.009045019
326 O16 Ryd(3d) 0.002376573 - 1.732132258
327 O16 Ryd(4d) 0.000010545 - 6.877407150
328 H17 Val(1S) 0.812828658 - -0.004565062
329 H17 Ryd(2S) 0.000312814 - 0.573608405
330 H17 Ryd(3S) 0.000149912 - 2.122656591
331 H17 Ryd(2p) 0.000093365 - 1.840510316
332 H17 Ryd(2p) 0.000521855 - 2.750316772
333 H17 Ryd(2p) 0.000096221 - 1.779892724
334 H18 Val(1S) 0.806727734 - 0.002306676
335 H18 Ryd(2S) 0.000917426 - 0.626207377
336 H18 Ryd(3S) 0.000182362 - 2.127195016
337 H18 Ryd(2p) 0.000156277 - 2.114579371
338 H18 Ryd(2p) 0.000195507 - 1.894403018
339 H18 Ryd(2p) 0.000374587 - 2.450548841
340 H19 Val(1S) 0.806727734 - 0.002306676
341 H19 Ryd(2S) 0.000917426 - 0.626207377
342 H19 Ryd(3S) 0.000182362 - 2.127195016
343 H19 Ryd(2p) 0.000156277 - 2.114579371
344 H19 Ryd(2p) 0.000195507 - 1.894403018
345 H19 Ryd(2p) 0.000374587 - 2.450548841

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(20.82%)p3.79(78.97%)d0.01(0.21%) 0.611628264 - -0.094415237
2 BD(1)O2(C1) 2s(28.87%)p2.46(71.07%)d0.00(0.07%) 1.399396540 - -0.508507997
3 BD(1)C1(H17) 1s(25.77%)p2.88(74.17%)d0.00(0.06%) 1.186960519 - -0.171774157
4 BD(1)H17(C1) 17s(99.94%)p0.00(0.06%) 0.813308466 - -0.003042831
5 BD(1)C1(H18) 1s(26.79%)p2.73(73.15%)d0.00(0.06%) 1.199815024 - -0.178323922
6 BD(1)H18(C1) 18s(99.95%)p0.00(0.05%) 0.807143729 - 0.004230607
7 BD(1)C1(H19) 1s(26.79%)p2.73(73.15%)d0.00(0.06%) 1.199815024 - -0.178323922
8 BD(1)H19(C1) 19s(99.95%)p0.00(0.05%) 0.807143729 - 0.004230607
9 BD(1)O2(C3) 2s(32.24%)p2.10(67.69%)d0.00(0.07%) 1.421676716 - -0.528308899
10 BD(1)C3(O2) 3s(26.16%)p2.81(73.64%)d0.01(0.19%) 0.683595882 - -0.077689172
11 BD(1)C3(C4) 3s(39.79%)p1.51(60.17%)d0.00(0.05%) 0.987183708 - -0.123833192
12 BD(1)C4(C3) 4s(30.00%)p2.33(69.92%)d0.00(0.07%) 1.046350211 - -0.141930717
13 BD(1)C3(O16) 3s(33.97%)p1.94(65.94%)d0.00(0.09%) 0.706842811 - 0.002455758
14 BD(1)O16(C3) 16s(41.64%)p1.39(57.82%)d0.01(0.53%) 1.304518569 - -0.507778525
15 BD(2)C3(O16) 3s(0.00%)p1.00(99.84%)d0.00(0.16%) 0.775781592 - -0.139473638
16 BD(2)O16(C3) 16s(0.00%)p1.00(99.61%)d0.00(0.39%) 1.474641922 - -0.267468907
17 BD(1)C4(C5) 4s(35.15%)p1.84(64.77%)d0.00(0.09%) 1.029889862 - -0.092108362
18 BD(1)C5(C4) 5s(34.36%)p1.91(65.52%)d0.00(0.12%) 0.957304499 - -0.061275712
19 BD(1)C4(C9) 4s(34.71%)p1.88(65.20%)d0.00(0.09%) 1.024144496 - -0.098462132
20 BD(1)C9(C4) 9s(37.57%)p1.66(62.38%)d0.00(0.05%) 0.987257740 - -0.082070939
21 BD(2)C4(C9) 4s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.131539227 - -0.131666687
22 BD(2)C9(C4) 9s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.929012988 - -0.128612154
23 BD(1)C5(C6) 5s(36.86%)p1.71(63.04%)d0.00(0.10%) 1.002436069 - -0.066081007
24 BD(1)C6(C5) 6s(35.76%)p1.79(64.12%)d0.00(0.12%) 0.990824480 - -0.060001585
25 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.939472726 - -0.114813724
26 BD(2)C6(C5) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.040042187 - -0.116701602
27 BD(1)C5(H15) 5s(28.66%)p2.49(71.29%)d0.00(0.05%) 1.221689875 - -0.139122460
28 BD(1)H15(C5) 15s(99.96%)p0.00(0.04%) 0.769015766 - 0.060779004
29 BD(1)C6(C7) 6s(35.14%)p1.84(64.74%)d0.00(0.12%) 0.995086227 - -0.070024389
30 BD(1)C7(C6) 7s(35.82%)p1.79(64.07%)d0.00(0.11%) 1.000230499 - -0.073301216
31 BD(1)C6(H14) 6s(28.98%)p2.45(70.97%)d0.00(0.04%) 1.204231491 - -0.136141972
32 BD(1)H14(C6) 14s(99.96%)p0.00(0.04%) 0.788963875 - 0.047736421
33 BD(1)C7(C8) 7s(35.81%)p1.79(64.08%)d0.00(0.11%) 0.988040431 - -0.066132410
34 BD(1)C8(C7) 8s(36.79%)p1.72(63.10%)d0.00(0.11%) 1.002981980 - -0.069506609
35 BD(2)C7(C8) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.954750264 - -0.118873687
36 BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.047267149 - -0.120723093
37 BD(1)C7(H13) 7s(28.25%)p2.54(71.70%)d0.00(0.04%) 1.201276251 - -0.139401092
38 BD(1)H13(C7) 13s(99.96%)p0.00(0.04%) 0.791869778 - 0.041916435
39 BD(1)C8(C9) 8s(34.08%)p1.93(65.78%)d0.00(0.14%) 0.982801252 - -0.075357938
40 BD(1)C9(C8) 9s(37.03%)p1.70(62.92%)d0.00(0.05%) 1.015944941 - -0.093131638
41 BD(1)C8(H12) 8s(29.01%)p2.45(70.95%)d0.00(0.04%) 1.211437279 - -0.142533927
42 BD(1)H12(C8) 12s(99.96%)p0.00(0.04%) 0.777896053 - 0.045809352
43 BD(1)C9(O10) 9s(25.10%)p2.98(74.78%)d0.00(0.12%) 0.681565443 - -0.078645719
44 BD(1)O10(C9) 10s(34.17%)p1.92(65.56%)d0.01(0.27%) 1.334169518 - -0.496918770
45 BD(1)O10(H11) 10s(23.87%)p3.17(75.77%)d0.02(0.36%) 1.522101537 - -0.474645107
46 BD(1)H11(O10) 11s(99.94%)p0.00(0.06%) 0.495170732 - 0.127561669
47 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999242118 - -10.116613293
48 CR(1)O2 s(100.00%) 1.999713782 - -19.000108182
49 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999263324 - -10.197329532
50 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998812706 - -10.055779207
51 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999105650 - -10.038893370
52 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999141733 - -10.031123161
53 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999164848 - -10.043859961
54 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999055993 - -10.033011993
55 CR(1)C9 s(100.00%)p0.00(0.00%) 1.998778559 - -10.122197050
56 CR(1)O10 s(100.00%)p0.00(0.00%) 1.999736765 - -18.936279330
57 CR(1)O16 s(100.00%)p0.00(0.00%) 1.999738990 - -18.853732701
58 LP(1)O2 s(38.93%)p1.57(61.04%)d0.00(0.03%) 1.947302058 - -0.606900819
59 LP(2)O2 s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.822410601 - -0.355076530
60 LP(1)O10 s(41.91%)p1.38(57.94%)d0.00(0.14%) 1.976636396 - -0.596360841
61 LP(2)O10 s(0.00%)p1.00(99.80%)d0.00(0.20%) 1.844188972 - -0.327903327
62 LP(1)O16 s(58.31%)p0.71(41.58%)d0.00(0.11%) 1.979166638 - -0.707019383
63 LP(2)O16 s(0.00%)p1.00(99.65%)d0.00(0.35%) 1.839320018 - -0.278171822
64 RY*(1)C1 s(16.38%)p4.06(66.46%)d1.05(17.16%) 0.003645549 - 0.952796367
65 RY*(2)C1 s(0.00%)p1.00(35.18%)d1.84(64.82%) 0.001986673 - 1.223469808
66 RY*(3)C1 s(6.43%)p14.35(92.28%)d0.20(1.29%) 0.001569578 - 0.807495622
67 RY*(4)C1 s(13.21%)p2.45(32.30%)d4.13(54.50%) 0.000524151 - 1.585153610
68 RY*(5)C1 s(27.75%)p1.21(33.68%)d1.39(38.58%) 0.000241519 - 1.702048515
69 RY*(6)C1 s(0.00%)p1.00(35.31%)d1.83(64.69%) 0.000139697 - 1.292524102
70 RY*(7)C1 s(0.00%)p1.00(79.47%)d0.26(20.53%) 0.000110513 - 0.869294266
71 RY*(8)C1 s(2.97%)p16.14(47.88%)d16.57(49.16%) 0.000038060 - 1.037917213
72 RY*(9)C1 s(2.18%)p24.89(54.29%)d19.96(43.53%) 0.000045564 - 2.042943008
73 RY*(10)C1 s(88.43%)p0.09(7.89%)d0.04(3.69%) 0.000005956 - 1.030015859
74 RY*(11)C1 s(98.67%)p0.01(0.91%)d0.00(0.42%) 0.000000569 - 22.741484810
75 RY*(12)C1 s(0.00%)p1.00(97.06%)d0.03(2.94%) 0.000000217 - 1.901735483
76 RY*(13)C1 s(1.96%)p17.75(34.84%)d32.20(63.20%) 0.000004829 - 1.681239479
77 RY*(14)C1 s(5.82%)p3.90(22.67%)d12.30(71.51%) 0.000004910 - 2.832780833
78 RY*(15)C1 s(27.71%)p1.95(53.97%)d0.66(18.32%) 0.000008188 - 1.766707395
79 RY*(16)C1 s(0.00%)p1.00(16.58%)d5.03(83.42%) 0.000003211 - 2.888229154
80 RY*(17)C1 s(0.00%)p1.00(21.35%)d3.68(78.65%) 0.000002308 - 2.177942274
81 RY*(18)C1 s(0.00%)p1.00(15.12%)d5.62(84.88%) 0.000004962 - 2.782180807
82 RY*(19)C1 s(0.33%)p99.99(94.23%)d16.27(5.43%) 0.000003836 - 1.892892758
83 RY*(20)C1 s(4.97%)p1.98(9.83%)d17.16(85.20%) 0.000001701 - 2.560193431
84 RY*(21)C1 s(0.54%)p59.48(32.26%)d99.99(67.20%) 0.000003019 - 2.510621788
85 RY*(22)C1 s(2.49%)p6.83(17.01%)d32.31(80.50%) 0.000001065 - 2.816845350
86 RY*(1)O2 s(0.00%)p1.00(96.29%)d0.04(3.71%) 0.003739397 - 0.581166905
87 RY*(2)O2 s(11.58%)p6.56(75.91%)d1.08(12.52%) 0.002104738 - 0.906501573
88 RY*(3)O2 s(16.01%)p4.88(78.21%)d0.36(5.77%) 0.001227256 - 1.062568564
89 RY*(4)O2 s(0.00%)p1.00(98.42%)d0.02(1.58%) 0.000600111 - 0.760121390
90 RY*(5)O2 s(56.61%)p0.63(35.57%)d0.14(7.82%) 0.000587239 - 1.372522152
91 RY*(6)O2 s(2.44%)p37.66(91.86%)d2.34(5.70%) 0.000528811 - 1.279541225
92 RY*(7)O2 s(23.99%)p1.70(40.74%)d1.47(35.27%) 0.000222466 - 1.380342569
93 RY*(8)O2 s(0.00%)p1.00(1.73%)d56.76(98.27%) 0.000155595 - 2.682330507
94 RY*(9)O2 s(35.43%)p1.21(42.95%)d0.61(21.61%) 0.000134624 - 1.644253885
95 RY*(10)O2 s(11.94%)p2.86(34.20%)d4.51(53.86%) 0.000088033 - 3.510460489
96 RY*(11)O2 s(0.00%)p1.00(3.19%)d30.33(96.81%) 0.000049747 - 2.621941913
97 RY*(12)O2 s(14.45%)p1.66(23.92%)d4.27(61.63%) 0.000057498 - 2.086452406
98 RY*(13)O2 s(1.93%)p11.00(21.18%)d39.94(76.89%) 0.000030308 - 2.770136909
99 RY*(14)O2 s(1.16%)p1.90(2.20%)d83.56(96.65%) 0.000002046 - 6.837752063
100 RY*(15)O2 s(99.70%)p0.00(0.15%)d0.00(0.15%) 0.000000076 - 49.470656443
101 RY*(16)O2 s(0.00%)p1.00(1.30%)d75.84(98.70%) 0.000000059 - 5.973046830
102 RY*(17)O2 s(0.75%)p99.99(98.14%)d1.47(1.10%) 0.000003061 - 5.026628645
103 RY*(18)O2 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000000539 - 6.011269661
104 RY*(19)O2 s(0.00%)p1.00(99.10%)d0.01(0.90%) 0.000000017 - 4.862199411
105 RY*(20)O2 s(0.92%)p5.41(4.95%)d99.99(94.13%) 0.000002043 - 6.959208637
106 RY*(21)O2 s(22.93%)p2.15(49.33%)d1.21(27.74%) 0.000007961 - 3.330296024
107 RY*(22)O2 s(0.12%)p7.30(0.90%)d99.99(98.98%) 0.000000360 - 6.933587124
108 RY*(1)C3 s(6.20%)p15.11(93.61%)d0.03(0.19%) 0.018068381 - 1.188930119
109 RY*(2)C3 s(7.78%)p9.59(74.60%)d2.27(17.63%) 0.005345803 - 1.601639704
110 RY*(3)C3 s(4.06%)p4.24(17.20%)d19.40(78.74%) 0.002878562 - 2.855089449
111 RY*(4)C3 s(0.00%)p1.00(8.22%)d11.17(91.78%) 0.002710712 - 2.244820797
112 RY*(5)C3 s(0.00%)p1.00(11.95%)d7.37(88.05%) 0.001376924 - 1.789998919
113 RY*(6)C3 s(46.18%)p0.59(27.20%)d0.58(26.62%) 0.000796600 - 1.543377185
114 RY*(7)C3 s(28.97%)p0.45(13.09%)d2.00(57.93%) 0.000553417 - 2.632010665
115 RY*(8)C3 s(18.16%)p2.86(51.87%)d1.65(29.97%) 0.000234173 - 2.195226371
116 RY*(9)C3 s(0.00%)p1.00(81.65%)d0.22(18.35%) 0.000220034 - 0.757776696
117 RY*(10)C3 s(14.91%)p3.93(58.65%)d1.77(26.43%) 0.000174196 - 2.884635757
118 RY*(11)C3 s(43.19%)p1.01(43.55%)d0.31(13.26%) 0.000093140 - 5.080026576
119 RY*(12)C3 s(17.86%)p3.60(64.24%)d1.00(17.90%) 0.000037745 - 2.666874304
120 RY*(13)C3 s(43.62%)p0.97(42.49%)d0.32(13.89%) 0.000045398 - 11.467654262
121 RY*(14)C3 s(0.00%)p1.00(94.15%)d0.06(5.85%) 0.000025260 - 2.364131959
122 RY*(15)C3 s(5.42%)p16.04(86.88%)d1.42(7.70%) 0.000006184 - 2.005131154
123 RY*(16)C3 s(0.00%)p1.00(4.96%)d19.14(95.04%) 0.000005299 - 2.876327050
124 RY*(17)C3 s(0.00%)p1.00(96.87%)d0.03(3.13%) 0.000005268 - 0.835710287
125 RY*(18)C3 s(0.00%)p1.00(2.36%)d41.40(97.64%) 0.000004353 - 2.893289523
126 RY*(19)C3 s(1.78%)p2.31(4.10%)d53.02(94.13%) 0.000004516 - 3.298588566
127 RY*(20)C3 s(2.27%)p3.78(8.58%)d39.28(89.15%) 0.000006850 - 3.255940620
128 RY*(21)C3 s(43.54%)p0.24(10.59%)d1.05(45.87%) 0.000006590 - 6.040686832
129 RY*(22)C3 s(16.15%)p0.22(3.59%)d4.97(80.26%) 0.000007552 - 3.085793679
130 RY*(1)C4 s(0.12%)p99.99(90.78%)d75.66(9.10%) 0.005904131 - 1.374792665
131 RY*(2)C4 s(1.33%)p67.66(90.28%)d6.29(8.39%) 0.005273669 - 1.647703392
132 RY*(3)C4 s(0.00%)p1.00(77.62%)d0.29(22.38%) 0.001216328 - 0.694964779
133 RY*(4)C4 s(65.90%)p0.13(8.24%)d0.39(25.85%) 0.001013011 - 1.636273155
134 RY*(5)C4 s(12.93%)p0.23(3.03%)d6.50(84.04%) 0.000807415 - 2.193060261
135 RY*(6)C4 s(0.00%)p1.00(3.18%)d30.48(96.82%) 0.000496224 - 1.645357931
136 RY*(7)C4 s(0.33%)p99.99(55.06%)d99.99(44.61%) 0.000340597 - 2.354721730
137 RY*(8)C4 s(0.00%)p1.00(17.29%)d4.78(82.71%) 0.000305081 - 0.993198396
138 RY*(9)C4 s(12.16%)p1.70(20.72%)d5.52(67.12%) 0.000261283 - 2.227437674
139 RY*(10)C4 s(0.00%)p1.00(11.24%)d7.90(88.76%) 0.000191909 - 2.417541135
140 RY*(11)C4 s(29.09%)p0.79(23.04%)d1.65(47.86%) 0.000181540 - 1.711743173
141 RY*(12)C4 s(26.63%)p0.70(18.77%)d2.05(54.60%) 0.000119207 - 2.484635874
142 RY*(13)C4 s(0.00%)p1.00(1.22%)d80.86(98.78%) 0.000124445 - 3.390818858
143 RY*(14)C4 s(4.09%)p20.61(84.24%)d2.86(11.68%) 0.000093482 - 4.223883013
144 RY*(15)C4 s(5.47%)p10.76(58.80%)d6.54(35.73%) 0.000083726 - 2.104118320
145 RY*(16)C4 s(2.66%)p28.78(76.67%)d7.76(20.66%) 0.000040436 - 2.245191486
146 RY*(17)C4 s(6.89%)p5.30(36.53%)d8.22(56.59%) 0.000046746 - 3.382536086
147 RY*(18)C4 s(29.42%)p0.94(27.66%)d1.46(42.92%) 0.000030604 - 2.176522996
148 RY*(19)C4 s(94.04%)p0.04(3.44%)d0.03(2.52%) 0.000006815 - 19.494719043
149 RY*(20)C4 s(0.00%)p1.00(90.24%)d0.11(9.76%) 0.000006986 - 0.680423838
150 RY*(21)C4 s(0.00%)p1.00(99.23%)d0.01(0.77%) 0.000000818 - 2.819720035
151 RY*(22)C4 s(9.08%)p0.31(2.84%)d9.70(88.08%) 0.000002894 - 3.331176725
152 RY*(1)C5 s(0.16%)p99.99(91.80%)d50.10(8.04%) 0.006175999 - 1.383156422
153 RY*(2)C5 s(0.21%)p99.99(96.68%)d15.12(3.12%) 0.002525869 - 1.142575467
154 RY*(3)C5 s(64.72%)p0.04(2.47%)d0.51(32.81%) 0.000869619 - 1.771399910
155 RY*(4)C5 s(0.00%)p1.00(69.54%)d0.44(30.46%) 0.000856185 - 0.651316966
156 RY*(5)C5 s(4.63%)p11.45(53.02%)d9.15(42.35%) 0.000611340 - 2.061116947
157 RY*(6)C5 s(0.00%)p1.00(3.30%)d29.34(96.70%) 0.000461684 - 2.659030586
158 RY*(7)C5 s(14.68%)p0.48(7.04%)d5.33(78.28%) 0.000322647 - 1.830613426
159 RY*(8)C5 s(0.00%)p1.00(43.64%)d1.29(56.36%) 0.000159019 - 0.906074948
160 RY*(9)C5 s(14.11%)p3.47(48.94%)d2.62(36.95%) 0.000168041 - 1.712753892
161 RY*(10)C5 s(6.18%)p8.41(51.98%)d6.77(41.84%) 0.000133400 - 1.982949029
162 RY*(11)C5 s(21.61%)p2.04(44.09%)d1.59(34.30%) 0.000075306 - 2.272300963
163 RY*(12)C5 s(18.22%)p1.85(33.79%)d2.63(47.99%) 0.000062938 - 4.272538351
164 RY*(13)C5 s(48.40%)p0.83(40.15%)d0.24(11.45%) 0.000044848 - 1.588850588
165 RY*(14)C5 s(0.00%)p1.00(21.31%)d3.69(78.69%) 0.000033649 - 1.459386663
166 RY*(15)C5 s(7.09%)p10.77(76.35%)d2.34(16.56%) 0.000008529 - 2.679346360
167 RY*(16)C5 s(11.22%)p1.11(12.45%)d6.80(76.33%) 0.000011489 - 3.026672780
168 RY*(17)C5 s(0.36%)p93.84(33.87%)d99.99(65.77%) 0.000014640 - 3.020467275
169 RY*(18)C5 s(0.00%)p1.00(59.89%)d0.67(40.11%) 0.000012744 - 0.682302410
170 RY*(19)C5 s(0.00%)p1.00(3.74%)d25.72(96.26%) 0.000000021 - 3.248327324
171 RY*(20)C5 s(87.90%)p0.06(5.23%)d0.08(6.87%) 0.000004246 - 18.461788137
172 RY*(21)C5 s(0.00%)p1.00(98.61%)d0.01(1.39%) 0.000000087 - 2.820026357
173 RY*(22)C5 s(0.62%)p3.66(2.28%)d99.99(97.09%) 0.000001993 - 3.448857701
174 RY*(1)C6 s(0.36%)p99.99(89.32%)d28.68(10.32%) 0.006121981 - 1.290797268
175 RY*(2)C6 s(0.07%)p99.99(99.64%)d4.09(0.29%) 0.002205201 - 1.330635842
176 RY*(3)C6 s(0.00%)p1.00(78.68%)d0.27(21.32%) 0.001092648 - 0.489835257
177 RY*(4)C6 s(18.44%)p2.09(38.45%)d2.34(43.11%) 0.000701670 - 1.527297010
178 RY*(5)C6 s(33.13%)p0.53(17.66%)d1.49(49.22%) 0.000524411 - 2.128859048
179 RY*(6)C6 s(0.00%)p1.00(0.99%)d99.99(99.01%) 0.000292528 - 2.994773658
180 RY*(7)C6 s(51.52%)p0.26(13.15%)d0.69(35.33%) 0.000205557 - 2.145262693
181 RY*(8)C6 s(30.85%)p0.14(4.25%)d2.10(64.90%) 0.000118121 - 1.526349242
182 RY*(9)C6 s(23.22%)p0.68(15.82%)d2.63(60.96%) 0.000061666 - 1.908859132
183 RY*(10)C6 s(15.65%)p4.92(77.03%)d0.47(7.31%) 0.000038647 - 3.552804550
184 RY*(11)C6 s(4.04%)p15.99(64.60%)d7.76(31.36%) 0.000042400 - 2.945037056
185 RY*(12)C6 s(0.00%)p1.00(19.70%)d4.08(80.30%) 0.000026721 - 1.280999265
186 RY*(13)C6 s(1.71%)p25.26(43.06%)d32.39(55.23%) 0.000013317 - 1.950428352
187 RY*(14)C6 s(0.36%)p99.99(40.81%)d99.99(58.83%) 0.000015197 - 2.612691185
188 RY*(15)C6 s(85.20%)p0.14(12.14%)d0.03(2.66%) 0.000000950 - 17.975946969
189 RY*(16)C6 s(0.00%)p1.00(90.86%)d0.10(9.14%) 0.000000876 - 0.490462646
190 RY*(17)C6 s(0.00%)p1.00(18.49%)d4.41(81.51%) 0.000000267 - 1.336194565
191 RY*(18)C6 s(0.00%)p1.00(1.56%)d63.04(98.44%) 0.000000208 - 3.116706996
192 RY*(19)C6 s(0.00%)p1.00(89.74%)d0.11(10.26%) 0.000001639 - 2.634911385
193 RY*(20)C6 s(5.24%)p13.78(72.15%)d4.32(22.61%) 0.000001835 - 2.538349866
194 RY*(21)C6 s(29.32%)p0.23(6.60%)d2.19(64.08%) 0.000004362 - 2.848321809
195 RY*(22)C6 s(1.01%)p5.42(5.47%)d92.63(93.52%) 0.000000743 - 3.447368145
196 RY*(1)C7 s(0.40%)p99.99(89.49%)d25.16(10.11%) 0.006198300 - 1.270275019
197 RY*(2)C7 s(0.10%)p99.99(98.87%)d10.89(1.04%) 0.002268575 - 1.308977162
198 RY*(3)C7 s(35.42%)p0.43(15.29%)d1.39(49.28%) 0.000775891 - 1.628532748
199 RY*(4)C7 s(0.00%)p1.00(53.17%)d0.88(46.83%) 0.000625642 - 1.335769904
200 RY*(5)C7 s(8.90%)p3.96(35.23%)d6.28(55.87%) 0.000599581 - 1.746843657
201 RY*(6)C7 s(0.00%)p1.00(14.98%)d5.68(85.02%) 0.000426098 - 1.817400264
202 RY*(7)C7 s(50.43%)p0.28(14.12%)d0.70(35.46%) 0.000213483 - 2.681134945
203 RY*(8)C7 s(40.00%)p0.13(5.04%)d1.37(54.96%) 0.000126498 - 2.028847820
204 RY*(9)C7 s(0.54%)p99.99(89.54%)d18.24(9.92%) 0.000050956 - 2.763638963
205 RY*(10)C7 s(0.00%)p1.00(34.77%)d1.88(65.23%) 0.000050398 - 1.420873643
206 RY*(11)C7 s(13.82%)p0.54(7.46%)d5.69(78.72%) 0.000052546 - 1.827195616
207 RY*(12)C7 s(6.05%)p8.68(52.56%)d6.84(41.39%) 0.000037007 - 2.028178195
208 RY*(13)C7 s(10.46%)p6.37(66.65%)d2.19(22.90%) 0.000015125 - 2.921022358
209 RY*(14)C7 s(34.28%)p0.34(11.55%)d1.58(54.16%) 0.000002516 - 2.716496285
210 RY*(15)C7 s(0.00%)p1.00(10.95%)d8.14(89.05%) 0.000000222 - 1.743459316
211 RY*(16)C7 s(0.00%)p1.00(1.86%)d52.83(98.14%) 0.000000084 - 2.718645925
212 RY*(17)C7 s(0.92%)p49.86(45.68%)d58.29(53.40%) 0.000009533 - 2.535082152
213 RY*(18)C7 s(0.00%)p1.00(85.96%)d0.16(14.04%) 0.000000450 - 0.501432239
214 RY*(19)C7 s(3.48%)p17.14(59.70%)d10.57(36.82%) 0.000002168 - 1.767831457
215 RY*(20)C7 s(0.00%)p1.00(98.35%)d0.02(1.65%) 0.000000021 - 2.778948584
216 RY*(21)C7 s(93.60%)p0.04(4.17%)d0.02(2.24%) 0.000001840 - 19.068605178
217 RY*(22)C7 s(1.71%)p2.81(4.81%)d54.53(93.48%) 0.000002668 - 3.527073431
218 RY*(1)C8 s(0.15%)p99.99(89.82%)d67.21(10.03%) 0.006357469 - 1.323991213
219 RY*(2)C8 s(0.41%)p99.99(97.32%)d5.60(2.28%) 0.002895033 - 1.084118365
220 RY*(3)C8 s(56.54%)p0.11(6.00%)d0.66(37.46%) 0.000939996 - 1.878947394
221 RY*(4)C8 s(0.00%)p1.00(92.05%)d0.09(7.95%) 0.000940393 - 0.487780984
222 RY*(5)C8 s(10.38%)p5.04(52.29%)d3.60(37.33%) 0.000501459 - 1.164341962
223 RY*(6)C8 s(0.00%)p1.00(0.79%)d99.99(99.21%) 0.000322811 - 2.101345482
224 RY*(7)C8 s(0.00%)p1.00(20.08%)d3.98(79.92%) 0.000231427 - 1.531641655
225 RY*(8)C8 s(6.64%)p6.76(44.83%)d7.31(48.54%) 0.000237973 - 2.554121483
226 RY*(9)C8 s(17.29%)p2.54(43.87%)d2.25(38.83%) 0.000082387 - 1.846003108
227 RY*(10)C8 s(54.29%)p0.40(21.77%)d0.44(23.93%) 0.000088213 - 2.293850586
228 RY*(11)C8 s(4.46%)p5.25(23.41%)d16.17(72.13%) 0.000040581 - 3.576451382
229 RY*(12)C8 s(6.65%)p4.68(31.10%)d9.37(62.26%) 0.000034075 - 1.909833550
230 RY*(13)C8 s(16.15%)p4.70(75.94%)d0.49(7.91%) 0.000034151 - 1.217990352
231 RY*(14)C8 s(20.81%)p0.52(10.82%)d3.29(68.37%) 0.000007379 - 2.979022968
232 RY*(15)C8 s(3.45%)p15.03(51.81%)d12.98(44.74%) 0.000004813 - 2.287008878
233 RY*(16)C8 s(0.00%)p1.00(24.39%)d3.10(75.61%) 0.000003957 - 1.848740214
234 RY*(17)C8 s(90.21%)p0.05(4.50%)d0.06(5.29%) 0.000001930 - 19.499039486
235 RY*(18)C8 s(0.00%)p1.00(1.97%)d49.69(98.03%) 0.000010879 - 2.210581249
236 RY*(19)C8 s(0.00%)p1.00(61.76%)d0.62(38.24%) 0.000000957 - 1.385701659
237 RY*(20)C8 s(0.00%)p1.00(98.99%)d0.01(1.01%) 0.000000339 - 2.798454575
238 RY*(21)C8 s(11.73%)p3.78(44.33%)d3.75(43.94%) 0.000007889 - 3.197202693
239 RY*(22)C8 s(0.97%)p2.44(2.36%)d99.93(96.67%) 0.000001949 - 3.449465491
240 RY*(1)C9 s(1.39%)p69.89(96.98%)d1.17(1.63%) 0.007352498 - 1.236036701
241 RY*(2)C9 s(2.40%)p38.05(91.47%)d2.55(6.12%) 0.003345643 - 1.481247568
242 RY*(3)C9 s(7.15%)p2.95(21.10%)d10.04(71.75%) 0.002177457 - 1.892619460
243 RY*(4)C9 s(0.00%)p1.00(12.40%)d7.07(87.60%) 0.001507091 - 1.914273114
244 RY*(5)C9 s(20.91%)p0.52(10.84%)d3.26(68.25%) 0.000675767 - 1.859967566
245 RY*(6)C9 s(11.88%)p3.72(44.20%)d3.70(43.92%) 0.000621838 - 2.860028581
246 RY*(7)C9 s(0.00%)p1.00(1.54%)d64.08(98.46%) 0.000550332 - 2.623763419
247 RY*(8)C9 s(2.92%)p3.77(11.02%)d29.46(86.06%) 0.000442801 - 2.322527935
248 RY*(9)C9 s(0.00%)p1.00(83.42%)d0.20(16.58%) 0.000315458 - 0.976887263
249 RY*(10)C9 s(49.40%)p0.36(18.00%)d0.66(32.61%) 0.000324270 - 3.081186953
250 RY*(11)C9 s(5.48%)p1.73(9.45%)d15.54(85.08%) 0.000121215 - 2.971023662
251 RY*(12)C9 s(0.00%)p1.00(6.33%)d14.80(93.67%) 0.000088209 - 2.013163070
252 RY*(13)C9 s(12.40%)p5.87(72.82%)d1.19(14.78%) 0.000060663 - 3.010957457
253 RY*(14)C9 s(21.15%)p3.09(65.24%)d0.64(13.62%) 0.000056768 - 1.265579466
254 RY*(15)C9 s(10.81%)p3.56(38.52%)d4.69(50.67%) 0.000020931 - 2.553558965
255 RY*(16)C9 s(4.01%)p20.75(83.12%)d3.21(12.87%) 0.000021950 - 2.935839403
256 RY*(17)C9 s(54.66%)p0.49(26.67%)d0.34(18.67%) 0.000025631 - 3.595254898
257 RY*(18)C9 s(90.00%)p0.07(6.16%)d0.04(3.84%) 0.000006205 - 16.070478626
258 RY*(19)C9 s(5.76%)p0.75(4.34%)d15.61(89.90%) 0.000004010 - 3.311647413
259 RY*(20)C9 s(0.00%)p1.00(96.04%)d0.04(3.96%) 0.000006036 - 0.485213876
260 RY*(21)C9 s(0.00%)p1.00(1.93%)d50.81(98.07%) 0.000003899 - 1.935169724
261 RY*(22)C9 s(0.00%)p1.00(98.40%)d0.02(1.60%) 0.000000075 - 2.806748804
262 RY*(1)O10 s(0.00%)p1.00(93.78%)d0.07(6.22%) 0.002211027 - 0.632675437
263 RY*(2)O10 s(10.28%)p8.49(87.35%)d0.23(2.36%) 0.002147524 - 1.013687607
264 RY*(3)O10 s(51.99%)p0.79(41.25%)d0.13(6.77%) 0.000895774 - 1.219244990
265 RY*(4)O10 s(8.26%)p3.87(32.02%)d7.23(59.72%) 0.000256048 - 1.652081786
266 RY*(5)O10 s(6.07%)p6.20(37.68%)d9.26(56.25%) 0.000213804 - 1.826625568
267 RY*(6)O10 s(0.00%)p1.00(2.11%)d46.38(97.89%) 0.000104743 - 1.671576138
268 RY*(7)O10 s(15.21%)p4.23(64.29%)d1.35(20.50%) 0.000093547 - 2.482119132
269 RY*(8)O10 s(6.62%)p9.10(60.22%)d5.01(33.16%) 0.000049164 - 1.591231061
270 RY*(9)O10 s(0.00%)p1.00(78.20%)d0.28(21.80%) 0.000032207 - 1.146248435
271 RY*(10)O10 s(19.93%)p1.29(25.71%)d2.73(54.36%) 0.000029723 - 2.165006949
272 RY*(11)O10 s(14.07%)p4.28(60.24%)d1.83(25.69%) 0.000022974 - 4.390747574
273 RY*(12)O10 s(4.76%)p16.20(77.03%)d3.83(18.22%) 0.000013860 - 1.544385090
274 RY*(13)O10 s(62.74%)p0.29(18.23%)d0.30(19.04%) 0.000009500 - 1.492968259
275 RY*(14)O10 s(0.15%)p37.73(5.69%)d99.99(94.16%) 0.000001166 - 6.527550128
276 RY*(15)O10 s(0.13%)p99.99(90.01%)d76.19(9.86%) 0.000004258 - 4.811503961
277 RY*(16)O10 s(0.00%)p1.00(0.18%)d99.99(99.82%) 0.000000030 - 6.589071188
278 RY*(17)O10 s(0.00%)p1.00(23.80%)d3.20(76.20%) 0.000000606 - 1.757272476
279 RY*(18)O10 s(0.00%)p1.00(2.28%)d42.89(97.72%) 0.000001234 - 6.609381455
280 RY*(19)O10 s(99.79%)p0.00(0.12%)d0.00(0.08%) 0.000000037 - 49.583757919
281 RY*(20)O10 s(0.05%)p5.23(0.24%)d99.99(99.72%) 0.000000831 - 6.930234748
282 RY*(21)O10 s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.000000214 - 4.862244517
283 RY*(22)O10 s(0.01%)p1.00(0.66%)d99.99(99.33%) 0.000000487 - 6.788010241
284 RY*(1)H11 s(94.73%)p0.06(5.27%) 0.001686581 - 1.905841255
285 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000595406 - 1.965295287
286 RY*(3)H11 s(20.81%)p3.80(79.19%) 0.000271431 - 2.328689979
287 RY*(4)H11 s(20.61%)p3.85(79.39%) 0.000158365 - 2.777771408
288 RY*(5)H11 s(63.91%)p0.56(36.09%) 0.000029834 - 1.669562194
289 RY*(1)H12 s(99.54%)p0.00(0.46%) 0.000860201 - 1.253787199
290 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000218561 - 1.947959492
291 RY*(3)H12 s(88.07%)p0.14(11.93%) 0.000169934 - 2.056984392
292 RY*(4)H12 s(4.17%)p22.98(95.83%) 0.000039203 - 2.614364932
293 RY*(5)H12 s(8.27%)p11.10(91.73%) 0.000040196 - 2.603011132
294 RY*(1)H13 s(97.99%)p0.02(2.01%) 0.000491415 - 1.152875369
295 RY*(2)H13 s(0.00%)p1.00(100.00%) 0.000191170 - 1.908492574
296 RY*(3)H13 s(93.39%)p0.07(6.61%) 0.000162033 - 2.154015691
297 RY*(4)H13 s(1.38%)p71.63(98.62%) 0.000044016 - 2.576346616
298 RY*(5)H13 s(7.29%)p12.73(92.71%) 0.000045006 - 2.613729670
299 RY*(1)H14 s(97.67%)p0.02(2.33%) 0.000503311 - 1.192143432
300 RY*(2)H14 s(0.00%)p1.00(100.00%) 0.000216806 - 1.920861001
301 RY*(3)H14 s(95.31%)p0.05(4.69%) 0.000160162 - 2.112342592
302 RY*(4)H14 s(0.19%)p99.99(99.81%) 0.000045826 - 2.556600788
303 RY*(5)H14 s(6.87%)p13.55(93.13%) 0.000031729 - 2.663047743
304 RY*(1)H15 s(97.80%)p0.02(2.20%) 0.000814734 - 1.312659742
305 RY*(2)H15 s(86.24%)p0.16(13.76%) 0.000185889 - 2.072019232
306 RY*(3)H15 s(0.00%)p1.00(100.00%) 0.000193545 - 1.931679266
307 RY*(4)H15 s(3.31%)p29.18(96.69%) 0.000065165 - 2.625618324
308 RY*(5)H15 s(12.68%)p6.88(87.32%) 0.000032944 - 2.549207945
309 RY*(1)O16 s(6.32%)p13.97(88.20%)d0.87(5.48%) 0.002462360 - 1.196624231
310 RY*(2)O16 s(0.00%)p1.00(93.08%)d0.07(6.92%) 0.001198651 - 0.825733518
311 RY*(3)O16 s(28.60%)p2.40(68.54%)d0.10(2.85%) 0.000460675 - 1.983208703
312 RY*(4)O16 s(55.13%)p0.74(40.98%)d0.07(3.90%) 0.000265159 - 1.285101371
313 RY*(5)O16 s(1.61%)p6.10(9.84%)d54.86(88.55%) 0.000234466 - 2.182431574
314 RY*(6)O16 s(0.00%)p1.00(7.96%)d11.57(92.04%) 0.000193675 - 1.559445229
315 RY*(7)O16 s(3.70%)p6.50(24.06%)d19.52(72.24%) 0.000133651 - 1.924405991
316 RY*(8)O16 s(28.80%)p2.29(65.81%)d0.19(5.39%) 0.000057854 - 1.264989940
317 RY*(9)O16 s(11.07%)p5.50(60.92%)d2.53(28.01%) 0.000050884 - 1.367525977
318 RY*(10)O16 s(0.00%)p1.00(86.90%)d0.15(13.10%) 0.000037722 - 1.272383269
319 RY*(11)O16 s(10.32%)p3.89(40.12%)d4.80(49.56%) 0.000026628 - 2.850917602
320 RY*(12)O16 s(0.00%)p1.00(99.62%)d0.00(0.38%) 0.000000258 - 4.965337605
321 RY*(13)O16 s(99.97%)p0.00(0.02%)d0.00(0.01%) 0.000000023 - 49.554410282
322 RY*(14)O16 s(0.39%)p4.59(1.78%)d99.99(97.83%) 0.000000701 - 6.658828036
323 RY*(15)O16 s(0.00%)p1.00(5.01%)d18.95(94.99%) 0.000001927 - 1.529901647
324 RY*(16)O16 s(0.00%)p1.00(5.85%)d16.08(94.15%) 0.000001026 - 6.374378947
325 RY*(17)O16 s(11.14%)p7.91(88.11%)d0.07(0.75%) 0.000002615 - 4.834553406
326 RY*(18)O16 s(0.00%)p1.00(1.97%)d49.89(98.03%) 0.000000521 - 6.603469936
327 RY*(19)O16 s(4.35%)p15.25(66.39%)d6.72(29.25%) 0.000005858 - 3.890414348
328 RY*(20)O16 s(0.22%)p9.02(1.97%)d99.99(97.81%) 0.000001427 - 6.401013450
329 RY*(21)O16 s(38.41%)p1.13(43.30%)d0.48(18.29%) 0.000008385 - 1.753717996
330 RY*(22)O16 s(0.00%)p1.00(0.90%)d99.99(99.10%) 0.000000138 - 6.760318681
331 RY*(1)H17 s(99.93%)p0.00(0.07%) 0.000313230 - 0.568661798
332 RY*(2)H17 s(77.43%)p0.29(22.57%) 0.000174991 - 2.035665881
333 RY*(3)H17 s(0.00%)p1.00(100.00%) 0.000096221 - 1.779892724
334 RY*(4)H17 s(18.79%)p4.32(81.21%) 0.000068662 - 2.583827152
335 RY*(5)H17 s(3.91%)p24.61(96.09%) 0.000041256 - 2.097415022
336 RY*(1)H18 s(98.10%)p0.02(1.90%) 0.000937747 - 0.649985161
337 RY*(2)H18 s(58.41%)p0.71(41.59%) 0.000243336 - 2.014766151
338 RY*(3)H18 s(40.71%)p1.46(59.29%) 0.000096104 - 1.989644821
339 RY*(4)H18 s(2.74%)p35.53(97.26%) 0.000104778 - 2.015997874
340 RY*(5)H18 s(0.09%)p99.99(99.91%) 0.000028199 - 2.540615684
341 RY*(1)H19 s(98.10%)p0.02(1.90%) 0.000937747 - 0.649985161
342 RY*(2)H19 s(58.41%)p0.71(41.59%) 0.000243336 - 2.014766151
343 RY*(3)H19 s(40.71%)p1.46(59.29%) 0.000096104 - 1.989644821
344 RY*(4)H19 s(2.74%)p35.53(97.26%) 0.000104778 - 2.015997874
345 RY*(5)H19 s(0.09%)p99.99(99.91%) 0.000028199 - 2.540615684

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 346, 347 1.992343902 - -0.840501124
2 BD(1)C1-H17 348, 349 1.991754088 - -0.548087476
3 BD(1)C1-H18 350, 351 1.994478751 - -0.546122130
4 BD(1)C1-H19 352, 353 1.994478751 - -0.546122130
5 BD(1)O2-C3 354, 355 1.992291441 - -0.919570790
6 BD(1)C3-C4 356, 357 1.971706649 - -0.686304637
7 BD(1)C3-O16 358, 359 1.995173296 - -1.105246689
8 BD(2)C3-O16 360, 361 1.986025638 - -0.398546329
9 BD(1)C4-C5 362, 363 1.967798781 - -0.697276693
10 BD(1)C4-C9 364, 365 1.975553845 - -0.716623617
11 BD(2)C4-C9 366, 367 1.627931856 - -0.268596969
12 BD(1)C5-C6 368, 369 1.978571045 - -0.712241115
13 BD(2)C5-C6 370, 371 1.690253804 - -0.259721536
14 BD(1)C5-H15 372, 373 1.976868062 - -0.517817688
15 BD(1)C6-C7 374, 375 1.978676043 - -0.701280732
16 BD(1)C6-H14 376, 377 1.979089667 - -0.520043507
17 BD(1)C7-C8 378, 379 1.977322409 - -0.714515661
18 BD(2)C7-C8 380, 381 1.697756604 - -0.263275499
19 BD(1)C7-H13 382, 383 1.979551188 - -0.525411569
20 BD(1)C8-C9 384, 385 1.974998210 - -0.709321914
21 BD(1)C8-H12 386, 387 1.976578358 - -0.521447204
22 BD(1)C9-O10 388, 389 1.993576477 - -0.930826914
23 BD(1)O10-H11 390, 391 1.986832687 - -0.755855113
24 CR(1)C1 392 1.999242118 - -10.116613293
25 CR(1)O2 393 1.999713782 - -19.000108182
26 CR(1)C3 394 1.999263324 - -10.197329532
27 CR(1)C4 395 1.998812706 - -10.055779207
28 CR(1)C5 396 1.999105650 - -10.038893370
29 CR(1)C6 397 1.999141733 - -10.031123161
30 CR(1)C7 398 1.999164848 - -10.043859961
31 CR(1)C8 399 1.999055993 - -10.033011993
32 CR(1)C9 400 1.998778559 - -10.122197050
33 CR(1)O10 401 1.999736765 - -18.936279330
34 CR(1)O16 402 1.999738989 - -18.853732691
35 LP(1)O2 403 1.947302057 - -0.606900819
36 LP(2)O2 404 1.822410601 - -0.355076530
37 LP(1)O10 405 1.976636395 - -0.596360841
38 LP(2)O10 406 1.844188972 - -0.327903327
39 LP(1)O16 407 1.979166637 - -0.707019382
40 LP(2)O16 408 1.839320018 - -0.278171822
41 RY*(1)C1 409 0.003645549 - 0.952796367
42 RY*(2)C1 410 0.001986673 - 1.223469808
43 RY*(3)C1 411 0.001569578 - 0.807495622
44 RY*(4)C1 412 0.000524151 - 1.585153610
45 RY*(5)C1 413 0.000241519 - 1.702048515
46 RY*(6)C1 414 0.000139697 - 1.292524102
47 RY*(7)C1 415 0.000110513 - 0.869294266
48 RY*(8)C1 416 0.000038060 - 1.037917213
49 RY*(9)C1 417 0.000045564 - 2.042943008
50 RY*(10)C1 418 0.000005956 - 1.030015859
51 RY*(11)C1 419 0.000000569 - 22.741484810
52 RY*(12)C1 420 0.000000217 - 1.901735483
53 RY*(13)C1 421 0.000004829 - 1.681239479
54 RY*(14)C1 422 0.000004910 - 2.832780833
55 RY*(15)C1 423 0.000008188 - 1.766707395
56 RY*(16)C1 424 0.000003211 - 2.888229154
57 RY*(17)C1 425 0.000002308 - 2.177942274
58 RY*(18)C1 426 0.000004962 - 2.782180807
59 RY*(19)C1 427 0.000003836 - 1.892892758
60 RY*(20)C1 428 0.000001701 - 2.560193431
61 RY*(21)C1 429 0.000003019 - 2.510621788
62 RY*(22)C1 430 0.000001065 - 2.816845350
63 RY*(1)O2 431 0.003739397 - 0.581166905
64 RY*(2)O2 432 0.002104738 - 0.906501573
65 RY*(3)O2 433 0.001227256 - 1.062568564
66 RY*(4)O2 434 0.000600111 - 0.760121390
67 RY*(5)O2 435 0.000587239 - 1.372522152
68 RY*(6)O2 436 0.000528811 - 1.279541225
69 RY*(7)O2 437 0.000222466 - 1.380342569
70 RY*(8)O2 438 0.000155595 - 2.682330507
71 RY*(9)O2 439 0.000134624 - 1.644253885
72 RY*(10)O2 440 0.000088033 - 3.510460489
73 RY*(11)O2 441 0.000049747 - 2.621941913
74 RY*(12)O2 442 0.000057498 - 2.086452406
75 RY*(13)O2 443 0.000030308 - 2.770136909
76 RY*(14)O2 444 0.000002046 - 6.837752063
77 RY*(15)O2 445 0.000000076 - 49.470656443
78 RY*(16)O2 446 0.000000059 - 5.973046830
79 RY*(17)O2 447 0.000003061 - 5.026628645
80 RY*(18)O2 448 0.000000539 - 6.011269661
81 RY*(19)O2 449 0.000000017 - 4.862199411
82 RY*(20)O2 450 0.000002043 - 6.959208637
83 RY*(21)O2 451 0.000007961 - 3.330296024
84 RY*(22)O2 452 0.000000360 - 6.933587124
85 RY*(1)C3 453 0.018068381 - 1.188930119
86 RY*(2)C3 454 0.005345803 - 1.601639704
87 RY*(3)C3 455 0.002878562 - 2.855089449
88 RY*(4)C3 456 0.002710712 - 2.244820797
89 RY*(5)C3 457 0.001376924 - 1.789998919
90 RY*(6)C3 458 0.000796600 - 1.543377185
91 RY*(7)C3 459 0.000553417 - 2.632010665
92 RY*(8)C3 460 0.000234173 - 2.195226371
93 RY*(9)C3 461 0.000220034 - 0.757776696
94 RY*(10)C3 462 0.000174196 - 2.884635757
95 RY*(11)C3 463 0.000093140 - 5.080026576
96 RY*(12)C3 464 0.000037745 - 2.666874304
97 RY*(13)C3 465 0.000045398 - 11.467654262
98 RY*(14)C3 466 0.000025260 - 2.364131959
99 RY*(15)C3 467 0.000006184 - 2.005131154
100 RY*(16)C3 468 0.000005299 - 2.876327050
101 RY*(17)C3 469 0.000005268 - 0.835710287
102 RY*(18)C3 470 0.000004353 - 2.893289523
103 RY*(19)C3 471 0.000004516 - 3.298588566
104 RY*(20)C3 472 0.000006850 - 3.255940620
105 RY*(21)C3 473 0.000006590 - 6.040686832
106 RY*(22)C3 474 0.000007552 - 3.085793679
107 RY*(1)C4 475 0.005904131 - 1.374792665
108 RY*(2)C4 476 0.005273669 - 1.647703392
109 RY*(3)C4 477 0.001216328 - 0.694964779
110 RY*(4)C4 478 0.001013011 - 1.636273155
111 RY*(5)C4 479 0.000807415 - 2.193060261
112 RY*(6)C4 480 0.000496224 - 1.645357931
113 RY*(7)C4 481 0.000340597 - 2.354721730
114 RY*(8)C4 482 0.000305081 - 0.993198396
115 RY*(9)C4 483 0.000261283 - 2.227437674
116 RY*(10)C4 484 0.000191909 - 2.417541135
117 RY*(11)C4 485 0.000181540 - 1.711743173
118 RY*(12)C4 486 0.000119207 - 2.484635874
119 RY*(13)C4 487 0.000124445 - 3.390818858
120 RY*(14)C4 488 0.000093482 - 4.223883013
121 RY*(15)C4 489 0.000083726 - 2.104118320
122 RY*(16)C4 490 0.000040436 - 2.245191486
123 RY*(17)C4 491 0.000046746 - 3.382536086
124 RY*(18)C4 492 0.000030604 - 2.176522996
125 RY*(19)C4 493 0.000006815 - 19.494719043
126 RY*(20)C4 494 0.000006986 - 0.680423838
127 RY*(21)C4 495 0.000000818 - 2.819720035
128 RY*(22)C4 496 0.000002894 - 3.331176725
129 RY*(1)C5 497 0.006175999 - 1.383156422
130 RY*(2)C5 498 0.002525869 - 1.142575467
131 RY*(3)C5 499 0.000869619 - 1.771399910
132 RY*(4)C5 500 0.000856185 - 0.651316966
133 RY*(5)C5 501 0.000611340 - 2.061116947
134 RY*(6)C5 502 0.000461684 - 2.659030586
135 RY*(7)C5 503 0.000322647 - 1.830613426
136 RY*(8)C5 504 0.000159019 - 0.906074948
137 RY*(9)C5 505 0.000168041 - 1.712753892
138 RY*(10)C5 506 0.000133400 - 1.982949029
139 RY*(11)C5 507 0.000075306 - 2.272300963
140 RY*(12)C5 508 0.000062938 - 4.272538351
141 RY*(13)C5 509 0.000044848 - 1.588850588
142 RY*(14)C5 510 0.000033649 - 1.459386663
143 RY*(15)C5 511 0.000008529 - 2.679346360
144 RY*(16)C5 512 0.000011489 - 3.026672780
145 RY*(17)C5 513 0.000014640 - 3.020467275
146 RY*(18)C5 514 0.000012744 - 0.682302410
147 RY*(19)C5 515 0.000000021 - 3.248327324
148 RY*(20)C5 516 0.000004246 - 18.461788137
149 RY*(21)C5 517 0.000000087 - 2.820026357
150 RY*(22)C5 518 0.000001993 - 3.448857701
151 RY*(1)C6 519 0.006121981 - 1.290797268
152 RY*(2)C6 520 0.002205201 - 1.330635842
153 RY*(3)C6 521 0.001092648 - 0.489835257
154 RY*(4)C6 522 0.000701670 - 1.527297010
155 RY*(5)C6 523 0.000524411 - 2.128859048
156 RY*(6)C6 524 0.000292528 - 2.994773658
157 RY*(7)C6 525 0.000205557 - 2.145262693
158 RY*(8)C6 526 0.000118121 - 1.526349242
159 RY*(9)C6 527 0.000061666 - 1.908859132
160 RY*(10)C6 528 0.000038647 - 3.552804550
161 RY*(11)C6 529 0.000042400 - 2.945037056
162 RY*(12)C6 530 0.000026721 - 1.280999265
163 RY*(13)C6 531 0.000013317 - 1.950428352
164 RY*(14)C6 532 0.000015197 - 2.612691185
165 RY*(15)C6 533 0.000000950 - 17.975946969
166 RY*(16)C6 534 0.000000876 - 0.490462646
167 RY*(17)C6 535 0.000000267 - 1.336194565
168 RY*(18)C6 536 0.000000208 - 3.116706996
169 RY*(19)C6 537 0.000001639 - 2.634911385
170 RY*(20)C6 538 0.000001835 - 2.538349866
171 RY*(21)C6 539 0.000004362 - 2.848321809
172 RY*(22)C6 540 0.000000743 - 3.447368145
173 RY*(1)C7 541 0.006198300 - 1.270275019
174 RY*(2)C7 542 0.002268575 - 1.308977162
175 RY*(3)C7 543 0.000775891 - 1.628532748
176 RY*(4)C7 544 0.000625642 - 1.335769904
177 RY*(5)C7 545 0.000599581 - 1.746843657
178 RY*(6)C7 546 0.000426098 - 1.817400264
179 RY*(7)C7 547 0.000213483 - 2.681134945
180 RY*(8)C7 548 0.000126498 - 2.028847820
181 RY*(9)C7 549 0.000050956 - 2.763638963
182 RY*(10)C7 550 0.000050398 - 1.420873643
183 RY*(11)C7 551 0.000052546 - 1.827195616
184 RY*(12)C7 552 0.000037007 - 2.028178195
185 RY*(13)C7 553 0.000015125 - 2.921022358
186 RY*(14)C7 554 0.000002516 - 2.716496285
187 RY*(15)C7 555 0.000000222 - 1.743459316
188 RY*(16)C7 556 0.000000084 - 2.718645925
189 RY*(17)C7 557 0.000009533 - 2.535082152
190 RY*(18)C7 558 0.000000450 - 0.501432239
191 RY*(19)C7 559 0.000002168 - 1.767831457
192 RY*(20)C7 560 0.000000021 - 2.778948584
193 RY*(21)C7 561 0.000001840 - 19.068605178
194 RY*(22)C7 562 0.000002668 - 3.527073431
195 RY*(1)C8 563 0.006357469 - 1.323991213
196 RY*(2)C8 564 0.002895033 - 1.084118365
197 RY*(3)C8 565 0.000939996 - 1.878947394
198 RY*(4)C8 566 0.000940393 - 0.487780984
199 RY*(5)C8 567 0.000501459 - 1.164341962
200 RY*(6)C8 568 0.000322811 - 2.101345482
201 RY*(7)C8 569 0.000231427 - 1.531641655
202 RY*(8)C8 570 0.000237973 - 2.554121483
203 RY*(9)C8 571 0.000082387 - 1.846003108
204 RY*(10)C8 572 0.000088213 - 2.293850586
205 RY*(11)C8 573 0.000040581 - 3.576451382
206 RY*(12)C8 574 0.000034075 - 1.909833550
207 RY*(13)C8 575 0.000034151 - 1.217990352
208 RY*(14)C8 576 0.000007379 - 2.979022968
209 RY*(15)C8 577 0.000004813 - 2.287008878
210 RY*(16)C8 578 0.000003957 - 1.848740214
211 RY*(17)C8 579 0.000001930 - 19.499039486
212 RY*(18)C8 580 0.000010879 - 2.210581249
213 RY*(19)C8 581 0.000000957 - 1.385701659
214 RY*(20)C8 582 0.000000339 - 2.798454575
215 RY*(21)C8 583 0.000007889 - 3.197202693
216 RY*(22)C8 584 0.000001949 - 3.449465491
217 RY*(1)C9 585 0.007352498 - 1.236036701
218 RY*(2)C9 586 0.003345643 - 1.481247568
219 RY*(3)C9 587 0.002177457 - 1.892619460
220 RY*(4)C9 588 0.001507091 - 1.914273114
221 RY*(5)C9 589 0.000675767 - 1.859967566
222 RY*(6)C9 590 0.000621838 - 2.860028581
223 RY*(7)C9 591 0.000550332 - 2.623763419
224 RY*(8)C9 592 0.000442801 - 2.322527935
225 RY*(9)C9 593 0.000315458 - 0.976887263
226 RY*(10)C9 594 0.000324270 - 3.081186953
227 RY*(11)C9 595 0.000121215 - 2.971023662
228 RY*(12)C9 596 0.000088209 - 2.013163070
229 RY*(13)C9 597 0.000060663 - 3.010957457
230 RY*(14)C9 598 0.000056768 - 1.265579466
231 RY*(15)C9 599 0.000020931 - 2.553558965
232 RY*(16)C9 600 0.000021950 - 2.935839403
233 RY*(17)C9 601 0.000025631 - 3.595254898
234 RY*(18)C9 602 0.000006205 - 16.070478626
235 RY*(19)C9 603 0.000004010 - 3.311647413
236 RY*(20)C9 604 0.000006036 - 0.485213876
237 RY*(21)C9 605 0.000003899 - 1.935169724
238 RY*(22)C9 606 0.000000075 - 2.806748804
239 RY*(1)O10 607 0.002211027 - 0.632675437
240 RY*(2)O10 608 0.002147524 - 1.013687607
241 RY*(3)O10 609 0.000895774 - 1.219244990
242 RY*(4)O10 610 0.000256048 - 1.652081786
243 RY*(5)O10 611 0.000213804 - 1.826625568
244 RY*(6)O10 612 0.000104743 - 1.671576138
245 RY*(7)O10 613 0.000093547 - 2.482119132
246 RY*(8)O10 614 0.000049164 - 1.591231061
247 RY*(9)O10 615 0.000032207 - 1.146248435
248 RY*(10)O10 616 0.000029723 - 2.165006949
249 RY*(11)O10 617 0.000022974 - 4.390747574
250 RY*(12)O10 618 0.000013860 - 1.544385090
251 RY*(13)O10 619 0.000009500 - 1.492968259
252 RY*(14)O10 620 0.000001166 - 6.527550128
253 RY*(15)O10 621 0.000004258 - 4.811503961
254 RY*(16)O10 622 0.000000030 - 6.589071188
255 RY*(17)O10 623 0.000000606 - 1.757272476
256 RY*(18)O10 624 0.000001234 - 6.609381455
257 RY*(19)O10 625 0.000000037 - 49.583757919
258 RY*(20)O10 626 0.000000831 - 6.930234748
259 RY*(21)O10 627 0.000000214 - 4.862244517
260 RY*(22)O10 628 0.000000487 - 6.788010241
261 RY*(1)H11 629 0.001686581 - 1.905841255
262 RY*(2)H11 630 0.000595406 - 1.965295287
263 RY*(3)H11 631 0.000271431 - 2.328689979
264 RY*(4)H11 632 0.000158365 - 2.777771408
265 RY*(5)H11 633 0.000029834 - 1.669562194
266 RY*(1)H12 634 0.000860201 - 1.253787199
267 RY*(2)H12 635 0.000218561 - 1.947959492
268 RY*(3)H12 636 0.000169934 - 2.056984392
269 RY*(4)H12 637 0.000039203 - 2.614364932
270 RY*(5)H12 638 0.000040196 - 2.603011132
271 RY*(1)H13 639 0.000491415 - 1.152875369
272 RY*(2)H13 640 0.000191170 - 1.908492574
273 RY*(3)H13 641 0.000162033 - 2.154015691
274 RY*(4)H13 642 0.000044016 - 2.576346616
275 RY*(5)H13 643 0.000045006 - 2.613729670
276 RY*(1)H14 644 0.000503311 - 1.192143432
277 RY*(2)H14 645 0.000216806 - 1.920861001
278 RY*(3)H14 646 0.000160162 - 2.112342592
279 RY*(4)H14 647 0.000045826 - 2.556600788
280 RY*(5)H14 648 0.000031729 - 2.663047743
281 RY*(1)H15 649 0.000814734 - 1.312659742
282 RY*(2)H15 650 0.000185889 - 2.072019232
283 RY*(3)H15 651 0.000193545 - 1.931679266
284 RY*(4)H15 652 0.000065165 - 2.625618324
285 RY*(5)H15 653 0.000032944 - 2.549207945
286 RY*(1)O16 654 0.002462360 - 1.196624231
287 RY*(2)O16 655 0.001198651 - 0.825733518
288 RY*(3)O16 656 0.000460675 - 1.983208703
289 RY*(4)O16 657 0.000265159 - 1.285101371
290 RY*(5)O16 658 0.000234466 - 2.182431574
291 RY*(6)O16 659 0.000193675 - 1.559445229
292 RY*(7)O16 660 0.000133651 - 1.924405991
293 RY*(8)O16 661 0.000057854 - 1.264989940
294 RY*(9)O16 662 0.000050884 - 1.367525977
295 RY*(10)O16 663 0.000037722 - 1.272383269
296 RY*(11)O16 664 0.000026628 - 2.850917602
297 RY*(12)O16 665 0.000000258 - 4.965337605
298 RY*(13)O16 666 0.000000023 - 49.554410282
299 RY*(14)O16 667 0.000000701 - 6.658828036
300 RY*(15)O16 668 0.000001927 - 1.529901647
301 RY*(16)O16 669 0.000001026 - 6.374378947
302 RY*(17)O16 670 0.000002615 - 4.834553406
303 RY*(18)O16 671 0.000000521 - 6.603469936
304 RY*(19)O16 672 0.000005858 - 3.890414348
305 RY*(20)O16 673 0.000001427 - 6.401013450
306 RY*(21)O16 674 0.000008385 - 1.753717996
307 RY*(22)O16 675 0.000000138 - 6.760318681
308 RY*(1)H17 676 0.000313230 - 0.568661798
309 RY*(2)H17 677 0.000174991 - 2.035665881
310 RY*(3)H17 678 0.000096221 - 1.779892724
311 RY*(4)H17 679 0.000068662 - 2.583827152
312 RY*(5)H17 680 0.000041256 - 2.097415022
313 RY*(1)H18 681 0.000937747 - 0.649985161
314 RY*(2)H18 682 0.000243336 - 2.014766151
315 RY*(3)H18 683 0.000096104 - 1.989644821
316 RY*(4)H18 684 0.000104778 - 2.015997874
317 RY*(5)H18 685 0.000028199 - 2.540615684
318 RY*(1)H19 686 0.000937747 - 0.649985161
319 RY*(2)H19 687 0.000243336 - 2.014766151
320 RY*(3)H19 688 0.000096104 - 1.989644821
321 RY*(4)H19 689 0.000104778 - 2.015997874
322 RY*(5)H19 690 0.000028199 - 2.540615684
323 BD*(1)C1-O2 0.018680902 - 0.237577890
324 BD*(1)C1-H17 0.008514896 - 0.373270488
325 BD*(1)C1-H18 0.012480002 - 0.372028816
326 BD*(1)C1-H19 0.012480002 - 0.372028816
327 BD*(1)O2-C3 0.112981156 - 0.313572718
328 BD*(1)C3-C4 0.061827268 - 0.420540729
329 BD*(1)C3-O16 0.016188083 - 0.599923923
330 BD*(2)C3-O16 0.264397876 - -0.008396216
331 BD*(1)C4-C5 0.019395579 - 0.543892618
332 BD*(1)C4-C9 0.035848391 - 0.536090547
333 BD*(2)C4-C9 0.432620358 - 0.008318128
334 BD*(1)C5-C6 0.014689503 - 0.586158523
335 BD*(2)C5-C6 0.289261108 - 0.028206209
336 BD*(1)C5-H15 0.013837579 - 0.439474232
337 BD*(1)C6-C7 0.016640683 - 0.557955127
338 BD*(1)C6-H14 0.014105699 - 0.431637955
339 BD*(1)C7-C8 0.013700001 - 0.578876641
340 BD*(2)C7-C8 0.304260809 - 0.023678718
341 BD*(1)C7-H13 0.013594841 - 0.427926912
342 BD*(1)C8-C9 0.023747982 - 0.540832338
343 BD*(1)C8-H12 0.012754974 - 0.424722629
344 BD*(1)C9-O10 0.022158484 - 0.355262425
345 BD*(1)O10-H11 0.030439581 - 0.408771675

Quote

THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870