WebMO Job Summary

385127: C9H10O3 2-(p-tolyloxy)acetic acid Cs conformer 2, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C9H10O3
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -574.837419593 Hartree
Dipole Moment 2.4500 Debye
Server class (386710)
CPU time 585.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.5305457 0.11776632820
b 0.3719111 0.01240561896
c 0.3378798 0.01127045698

Partial Charges

Atom Symbol Charge
1 C -0.417892  
2 C 0.500329  
3 C -0.209424  
4 C 0.057763  
5 C 0.298696  
6 C -0.354792  
7 C -0.343913  
8 H 0.076601  
9 H 0.086317  
10 O -0.400712  
11 C -0.280381  
12 C 0.696259  
13 O -0.424132  
14 H 0.307137  
15 O -0.443604  
16 H 0.145635  
17 H 0.145635  
18 H 0.097582  
19 H 0.082250  
20 H 0.114258  
21 H 0.133195  
22 H 0.133195  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.18911
2 - 2 - -19.1668
3 - 2 - -19.13216
4 - 2 - -10.3231
5 - 2 - -10.25665
6 - 2 - -10.23913
7 - 2 - -10.18065
8 - 2 - -10.17866
9 - 2 - -10.17721
10 - 2 - -10.17605
11 - 2 - -10.17356
12 - 2 - -10.16911
13 - 2 - -1.13083
14 - 2 - -1.0853
15 - 2 - -1.04184
16 - 2 - -0.86593
17 - 2 - -0.79565
18 - 2 - -0.76085
19 - 2 - -0.75209
20 - 2 - -0.68715
21 - 2 - -0.64369
22 - 2 - -0.61465
23 - 2 - -0.58623
24 - 2 - -0.5548
25 - 2 - -0.5189
26 - 2 - -0.51605
27 - 2 - -0.50262
28 - 2 - -0.47945
29 - 2 - -0.47217
30 - 2 - -0.448
31 - 2 - -0.44528
32 - 2 - -0.42931
33 - 2 - -0.425
34 - 2 - -0.42461
35 - 2 - -0.39688
36 - 2 - -0.38353
37 - 2 - -0.37275
38 - 2 - -0.36397
39 - 2 - -0.34621
40 - 2 - -0.3413
41 - 2 - -0.32646
42 - 2 - -0.30138
43 - 2 - -0.26239
44 - 2 - -0.22836
45 - 0 - -0.02409
46 - 0 - -0.01234
47 - 0 - -0.00953
48 - 0 - -0.00514
49 - 0 - 0.00391
50 - 0 - 0.01461
51 - 0 - 0.02317
52 - 0 - 0.03004
53 - 0 - 0.03873
54 - 0 - 0.04101
55 - 0 - 0.05294
56 - 0 - 0.0565
57 - 0 - 0.06392
58 - 0 - 0.06758
59 - 0 - 0.07394
60 - 0 - 0.08285
61 - 0 - 0.08698
62 - 0 - 0.08699
63 - 0 - 0.10801
64 - 0 - 0.10802
65 - 0 - 0.11403
66 - 0 - 0.12267
67 - 0 - 0.12274
68 - 0 - 0.12878
69 - 0 - 0.13651
70 - 0 - 0.14169
71 - 0 - 0.14299
72 - 0 - 0.14772
73 - 0 - 0.15684
74 - 0 - 0.16208
75 - 0 - 0.16474
76 - 0 - 0.17306
77 - 0 - 0.18153
78 - 0 - 0.18401
79 - 0 - 0.19014
80 - 0 - 0.19178
81 - 0 - 0.20239
82 - 0 - 0.20559
83 - 0 - 0.20937
84 - 0 - 0.21195
85 - 0 - 0.21236
86 - 0 - 0.2161
87 - 0 - 0.22199
88 - 0 - 0.22598
89 - 0 - 0.22819
90 - 0 - 0.23322
91 - 0 - 0.23698
92 - 0 - 0.24852
93 - 0 - 0.25045
94 - 0 - 0.26288
95 - 0 - 0.27118
96 - 0 - 0.27252
97 - 0 - 0.27636
98 - 0 - 0.28535
99 - 0 - 0.28868
100 - 0 - 0.29982
101 - 0 - 0.30163
102 - 0 - 0.3066
103 - 0 - 0.31094
104 - 0 - 0.32485
105 - 0 - 0.32624
106 - 0 - 0.33995
107 - 0 - 0.34487
108 - 0 - 0.35712
109 - 0 - 0.36416
110 - 0 - 0.37478
111 - 0 - 0.3878
112 - 0 - 0.4013
113 - 0 - 0.41017
114 - 0 - 0.41682
115 - 0 - 0.44974
116 - 0 - 0.461
117 - 0 - 0.46378
118 - 0 - 0.47996
119 - 0 - 0.49006
120 - 0 - 0.49809
121 - 0 - 0.50282
122 - 0 - 0.5109
123 - 0 - 0.51757
124 - 0 - 0.52557
125 - 0 - 0.53114
126 - 0 - 0.54007
127 - 0 - 0.54017
128 - 0 - 0.54549
129 - 0 - 0.55085
130 - 0 - 0.56875
131 - 0 - 0.57841
132 - 0 - 0.58039
133 - 0 - 0.59595
134 - 0 - 0.60273
135 - 0 - 0.61102
136 - 0 - 0.62081
137 - 0 - 0.62207
138 - 0 - 0.63673
139 - 0 - 0.63731
140 - 0 - 0.65341
141 - 0 - 0.6674
142 - 0 - 0.66768
143 - 0 - 0.67753
144 - 0 - 0.68116
145 - 0 - 0.68412
146 - 0 - 0.69521
147 - 0 - 0.6992
148 - 0 - 0.71231
149 - 0 - 0.72364
150 - 0 - 0.73946
151 - 0 - 0.7434
152 - 0 - 0.76195
153 - 0 - 0.76812
154 - 0 - 0.78444
155 - 0 - 0.78757
156 - 0 - 0.79701
157 - 0 - 0.80552
158 - 0 - 0.81946
159 - 0 - 0.8326
160 - 0 - 0.8515
161 - 0 - 0.85219
162 - 0 - 0.8566
163 - 0 - 0.87167
164 - 0 - 0.88582
165 - 0 - 0.88775
166 - 0 - 0.89971
167 - 0 - 0.9368
168 - 0 - 0.94818
169 - 0 - 0.95825
170 - 0 - 0.97055
171 - 0 - 0.98496
172 - 0 - 0.99432
173 - 0 - 1.00437
174 - 0 - 1.02165
175 - 0 - 1.02693
176 - 0 - 1.04969
177 - 0 - 1.06011
178 - 0 - 1.06916
179 - 0 - 1.08263
180 - 0 - 1.10845
181 - 0 - 1.10883
182 - 0 - 1.126
183 - 0 - 1.1353
184 - 0 - 1.14699
185 - 0 - 1.1612
186 - 0 - 1.17874
187 - 0 - 1.18514
188 - 0 - 1.20741
189 - 0 - 1.22558
190 - 0 - 1.22691
191 - 0 - 1.23353
192 - 0 - 1.23482
193 - 0 - 1.27283
194 - 0 - 1.27562
195 - 0 - 1.28665
196 - 0 - 1.28912
197 - 0 - 1.3164
198 - 0 - 1.31706
199 - 0 - 1.34228
200 - 0 - 1.34593
201 - 0 - 1.3462
202 - 0 - 1.37721
203 - 0 - 1.38892
204 - 0 - 1.40799
205 - 0 - 1.42125
206 - 0 - 1.43379
207 - 0 - 1.46428
208 - 0 - 1.49752
209 - 0 - 1.50545
210 - 0 - 1.51348
211 - 0 - 1.52736
212 - 0 - 1.53981
213 - 0 - 1.55664
214 - 0 - 1.58302
215 - 0 - 1.60743
216 - 0 - 1.60936
217 - 0 - 1.63685
218 - 0 - 1.64479
219 - 0 - 1.67814
220 - 0 - 1.68766
221 - 0 - 1.70315
222 - 0 - 1.7462
223 - 0 - 1.75711
224 - 0 - 1.76106
225 - 0 - 1.7819
226 - 0 - 1.78867
227 - 0 - 1.79162
228 - 0 - 1.80354
229 - 0 - 1.84822
230 - 0 - 1.86624
231 - 0 - 1.89503
232 - 0 - 1.93648
233 - 0 - 1.9386
234 - 0 - 1.95827
235 - 0 - 2.00114
236 - 0 - 2.00335
237 - 0 - 2.03082
238 - 0 - 2.04021
239 - 0 - 2.10457
240 - 0 - 2.14639
241 - 0 - 2.17353
242 - 0 - 2.17515
243 - 0 - 2.20039
244 - 0 - 2.22022
245 - 0 - 2.25978
246 - 0 - 2.26351
247 - 0 - 2.28583
248 - 0 - 2.32821
249 - 0 - 2.35017
250 - 0 - 2.36193
251 - 0 - 2.36409
252 - 0 - 2.38729
253 - 0 - 2.42467
254 - 0 - 2.44543
255 - 0 - 2.4458
256 - 0 - 2.48454
257 - 0 - 2.51047
258 - 0 - 2.52519
259 - 0 - 2.61364
260 - 0 - 2.6253
261 - 0 - 2.63834
262 - 0 - 2.65066
263 - 0 - 2.65318
264 - 0 - 2.67049
265 - 0 - 2.70842
266 - 0 - 2.73947
267 - 0 - 2.74412
268 - 0 - 2.74691
269 - 0 - 2.76582
270 - 0 - 2.7751
271 - 0 - 2.7988
272 - 0 - 2.81727
273 - 0 - 2.85766
274 - 0 - 2.8606
275 - 0 - 2.87994
276 - 0 - 2.89876
277 - 0 - 2.9157
278 - 0 - 2.9195
279 - 0 - 2.96151
280 - 0 - 2.98542
281 - 0 - 3.05139
282 - 0 - 3.06729
283 - 0 - 3.09429
284 - 0 - 3.11191
285 - 0 - 3.12435
286 - 0 - 3.13002
287 - 0 - 3.15424
288 - 0 - 3.18584
289 - 0 - 3.20547
290 - 0 - 3.22259
291 - 0 - 3.24596
292 - 0 - 3.29544
293 - 0 - 3.31899
294 - 0 - 3.32394
295 - 0 - 3.32676
296 - 0 - 3.33861
297 - 0 - 3.34277
298 - 0 - 3.35996
299 - 0 - 3.36812
300 - 0 - 3.38357
301 - 0 - 3.38567
302 - 0 - 3.42405
303 - 0 - 3.44421
304 - 0 - 3.45239
305 - 0 - 3.45894
306 - 0 - 3.47267
307 - 0 - 3.48266
308 - 0 - 3.52162
309 - 0 - 3.52695
310 - 0 - 3.54406
311 - 0 - 3.55622
312 - 0 - 3.58826
313 - 0 - 3.59412
314 - 0 - 3.60776
315 - 0 - 3.61737
316 - 0 - 3.62469
317 - 0 - 3.63655
318 - 0 - 3.65491
319 - 0 - 3.68258
320 - 0 - 3.712
321 - 0 - 3.7213
322 - 0 - 3.73543
323 - 0 - 3.78976
324 - 0 - 3.79309
325 - 0 - 3.82034
326 - 0 - 3.83757
327 - 0 - 3.84953
328 - 0 - 3.89875
329 - 0 - 3.92721
330 - 0 - 3.95544
331 - 0 - 3.97539
332 - 0 - 4.01835
333 - 0 - 4.06004
334 - 0 - 4.09241
335 - 0 - 4.10181
336 - 0 - 4.14803
337 - 0 - 4.16097
338 - 0 - 4.19591
339 - 0 - 4.21442
340 - 0 - 4.32714
341 - 0 - 4.35303
342 - 0 - 4.49291
343 - 0 - 4.55442
344 - 0 - 4.68098
345 - 0 - 4.82524
346 - 0 - 4.87999
347 - 0 - 4.94313
348 - 0 - 5.02313
349 - 0 - 5.06132
350 - 0 - 5.1996
351 - 0 - 5.285
352 - 0 - 5.43453
353 - 0 - 5.52245
354 - 0 - 5.7528
355 - 0 - 6.02149
356 - 0 - 6.09976
357 - 0 - 6.74288
358 - 0 - 6.78918
359 - 0 - 6.85682
360 - 0 - 6.9384
361 - 0 - 6.97506
362 - 0 - 6.97881
363 - 0 - 7.02416
364 - 0 - 7.0955
365 - 0 - 7.11486
366 - 0 - 7.13534
367 - 0 - 7.2078
368 - 0 - 7.28611
369 - 0 - 7.33037
370 - 0 - 7.47272
371 - 0 - 7.55242
372 - 0 - 23.68655
373 - 0 - 23.94397
374 - 0 - 23.97755
375 - 0 - 24.02337
376 - 0 - 24.03532
377 - 0 - 24.0993
378 - 0 - 24.13848
379 - 0 - 24.18259
380 - 0 - 24.22792
381 - 0 - 49.91436
382 - 0 - 49.9937
383 - 0 - 50.0595
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.58264  
2 C -0.06127  
3 C -0.18173  
4 C -0.22766  
5 C 0.31310  
6 C -0.28550  
7 C -0.18352  
8 H 0.20196  
9 H 0.20832  
10 O -0.53748  
11 C -0.12445  
12 C 0.80264  
13 O -0.70666  
14 H 0.49378  
15 O -0.57602  
16 H 0.20085  
17 H 0.20085  
18 H 0.22121  
19 H 0.20374  
20 H 0.20354  
21 H 0.20848  
22 H 0.20848  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999302414 - -10.024935102
2 C1 Val(2S) 1.075956810 - -0.242639478
3 C1 Ryd(4S) 0.000585977 - 0.892341369
4 C1 Ryd(3S) 0.000048816 - 0.813169727
5 C1 Ryd(5S) 0.000002526 - 23.078713227
6 C1 Val(2p) 1.141987712 - -0.091863451
7 C1 Ryd(4p) 0.002381387 - 0.595947463
8 C1 Ryd(3p) 0.000229665 - 0.244061619
9 C1 Ryd(5p) 0.000072300 - 3.358432470
10 C1 Val(2p) 1.147265768 - -0.092128283
11 C1 Ryd(4p) 0.002170384 - 0.565466716
12 C1 Ryd(3p) 0.000189641 - 0.240183691
13 C1 Ryd(5p) 0.000067526 - 3.264821354
14 C1 Val(2p) 1.206701189 - -0.097622860
15 C1 Ryd(4p) 0.000443829 - 0.526815842
16 C1 Ryd(3p) 0.000046008 - 0.208079432
17 C1 Ryd(5p) 0.000041041 - 3.158371317
18 C1 Ryd(3d) 0.001398233 - 1.960762381
19 C1 Ryd(4d) 0.000057922 - 3.143098113
20 C1 Ryd(3d) 0.000368663 - 1.577829673
21 C1 Ryd(4d) 0.000044391 - 2.613292515
22 C1 Ryd(3d) 0.001560105 - 1.877237736
23 C1 Ryd(4d) 0.000017195 - 2.985879116
24 C1 Ryd(3d) 0.000368543 - 1.824689697
25 C1 Ryd(4d) 0.000110579 - 2.962593300
26 C1 Ryd(3d) 0.001150699 - 1.866462011
27 C1 Ryd(4d) 0.000075104 - 3.029959391
28 C2 Cor(1S) 1.999025822 - -10.033926771
29 C2 Val(2S) 0.885829376 - -0.136942021
30 C2 Ryd(3S) 0.000556124 - 1.034313656
31 C2 Ryd(4S) 0.000179124 - 1.400928105
32 C2 Ryd(5S) 0.000009844 - 21.351578199
33 C2 Val(2p) 1.071195479 - -0.053348689
34 C2 Ryd(4p) 0.004706881 - 1.164928322
35 C2 Ryd(3p) 0.000358101 - 0.774694191
36 C2 Ryd(5p) 0.000117786 - 3.460071792
37 C2 Val(2p) 1.074855395 - -0.054377666
38 C2 Ryd(4p) 0.004640430 - 1.149619981
39 C2 Ryd(3p) 0.000409005 - 0.782089265
40 C2 Ryd(5p) 0.000113678 - 3.429206066
41 C2 Val(2p) 1.012237710 - -0.099132892
42 C2 Ryd(3p) 0.001508559 - 0.580571076
43 C2 Ryd(4p) 0.000372278 - 0.581600430
44 C2 Ryd(5p) 0.000073000 - 2.574903778
45 C2 Ryd(3d) 0.000561309 - 2.056424309
46 C2 Ryd(4d) 0.000820479 - 3.697447497
47 C2 Ryd(3d) 0.000189381 - 1.259980527
48 C2 Ryd(4d) 0.000261342 - 3.342372456
49 C2 Ryd(3d) 0.000246654 - 1.257180166
50 C2 Ryd(4d) 0.000230019 - 3.367843284
51 C2 Ryd(3d) 0.000712486 - 1.892619114
52 C2 Ryd(4d) 0.000931018 - 3.796988640
53 C2 Ryd(3d) 0.001061593 - 1.795405927
54 C2 Ryd(4d) 0.000070659 - 3.494714915
55 C3 Cor(1S) 1.999050915 - -10.026042309
56 C3 Val(2S) 0.937536569 - -0.154459713
57 C3 Ryd(3S) 0.001000734 - 1.433485437
58 C3 Ryd(4S) 0.000097377 - 1.734339179
59 C3 Ryd(5S) 0.000014755 - 20.444200118
60 C3 Val(2p) 1.071246688 - -0.047050097
61 C3 Ryd(4p) 0.003758987 - 0.874369598
62 C3 Ryd(3p) 0.000387250 - 0.635272382
63 C3 Ryd(5p) 0.000144299 - 3.444400171
64 C3 Val(2p) 1.161081213 - -0.054660665
65 C3 Ryd(4p) 0.006100848 - 1.216653654
66 C3 Ryd(3p) 0.000232271 - 0.446963353
67 C3 Ryd(5p) 0.000083457 - 3.483353708
68 C3 Val(2p) 0.994565507 - -0.108590395
69 C3 Ryd(4p) 0.000829901 - 0.532705902
70 C3 Ryd(3p) 0.000496677 - 0.316876076
71 C3 Ryd(5p) 0.000010154 - 2.809806738
72 C3 Ryd(3d) 0.000858399 - 2.184652055
73 C3 Ryd(4d) 0.000391442 - 3.631088347
74 C3 Ryd(3d) 0.000284392 - 1.444969567
75 C3 Ryd(4d) 0.000117777 - 3.075420995
76 C3 Ryd(3d) 0.000405530 - 1.345814593
77 C3 Ryd(4d) 0.000080642 - 2.974682110
78 C3 Ryd(3d) 0.000752515 - 2.134925480
79 C3 Ryd(4d) 0.000786365 - 3.618212108
80 C3 Ryd(3d) 0.001355957 - 1.855602270
81 C3 Ryd(4d) 0.000061568 - 3.329727354
82 C4 Cor(1S) 1.999046444 - -10.025367873
83 C4 Val(2S) 0.945973620 - -0.162429771
84 C4 Ryd(3S) 0.001471893 - 1.311905589
85 C4 Ryd(4S) 0.000062595 - 1.520192115
86 C4 Ryd(5S) 0.000009513 - 20.717983355
87 C4 Val(2p) 1.179425723 - -0.060158570
88 C4 Ryd(4p) 0.006165075 - 1.283711693
89 C4 Ryd(3p) 0.000206202 - 0.515255474
90 C4 Ryd(5p) 0.000096227 - 3.321872241
91 C4 Val(2p) 1.059920441 - -0.052257688
92 C4 Ryd(4p) 0.004566697 - 1.002511410
93 C4 Ryd(3p) 0.000300896 - 0.748864329
94 C4 Ryd(5p) 0.000173093 - 3.156482678
95 C4 Val(2p) 1.023408620 - -0.109859346
96 C4 Ryd(4p) 0.001093905 - 0.554427295
97 C4 Ryd(3p) 0.000437599 - 0.381185564
98 C4 Ryd(5p) 0.000020947 - 2.717961582
99 C4 Ryd(3d) 0.000656551 - 2.160709849
100 C4 Ryd(4d) 0.000382784 - 3.683033972
101 C4 Ryd(3d) 0.000513727 - 1.235091290
102 C4 Ryd(4d) 0.000074963 - 3.082215356
103 C4 Ryd(3d) 0.000236204 - 1.335868578
104 C4 Ryd(4d) 0.000121337 - 3.160850354
105 C4 Ryd(3d) 0.000933695 - 2.152346975
106 C4 Ryd(4d) 0.000715559 - 3.691990324
107 C4 Ryd(3d) 0.001592027 - 1.821895924
108 C4 Ryd(4d) 0.000052697 - 3.408849761
109 C5 Cor(1S) 1.998749580 - -10.104648322
110 C5 Val(2S) 0.825304808 - -0.134241362
111 C5 Ryd(3S) 0.000694457 - 1.307551444
112 C5 Ryd(4S) 0.000058891 - 4.473431358
113 C5 Ryd(5S) 0.000018788 - 17.356990775
114 C5 Val(2p) 0.905328926 - -0.039693068
115 C5 Ryd(4p) 0.008354923 - 1.268090325
116 C5 Ryd(3p) 0.000161208 - 0.751510475
117 C5 Ryd(5p) 0.000116893 - 3.187663900
118 C5 Val(2p) 0.940813542 - -0.055643615
119 C5 Ryd(4p) 0.004113408 - 1.309106499
120 C5 Ryd(3p) 0.000169599 - 0.710677956
121 C5 Ryd(5p) 0.000132261 - 3.209946652
122 C5 Val(2p) 0.995531687 - -0.121695546
123 C5 Ryd(4p) 0.000711011 - 0.626358461
124 C5 Ryd(3p) 0.000228364 - 0.478706910
125 C5 Ryd(5p) 0.000054584 - 2.706544384
126 C5 Ryd(3d) 0.001078297 - 2.749898525
127 C5 Ryd(4d) 0.000686233 - 3.480629870
128 C5 Ryd(3d) 0.000813589 - 2.070878443
129 C5 Ryd(4d) 0.000104317 - 2.550139274
130 C5 Ryd(3d) 0.000859310 - 2.059755497
131 C5 Ryd(4d) 0.000072376 - 2.500339290
132 C5 Ryd(3d) 0.000799838 - 2.730469855
133 C5 Ryd(4d) 0.000613929 - 3.643766983
134 C5 Ryd(3d) 0.000875109 - 2.454320987
135 C5 Ryd(4d) 0.000457459 - 2.904683471
136 C6 Cor(1S) 1.999040163 - -10.031171927
137 C6 Val(2S) 0.943371318 - -0.167373966
138 C6 Ryd(3S) 0.001247149 - 1.321426950
139 C6 Ryd(4S) 0.000092640 - 1.760503747
140 C6 Ryd(5S) 0.000012571 - 20.538335566
141 C6 Val(2p) 1.077784925 - -0.061862440
142 C6 Ryd(4p) 0.003636535 - 1.026270936
143 C6 Ryd(3p) 0.000356643 - 0.858248738
144 C6 Ryd(5p) 0.000189195 - 3.295778222
145 C6 Val(2p) 1.173215048 - -0.065768570
146 C6 Ryd(4p) 0.004348864 - 1.256185982
147 C6 Ryd(3p) 0.000397679 - 0.592809026
148 C6 Ryd(5p) 0.000088830 - 3.405973674
149 C6 Val(2p) 1.074195468 - -0.120052704
150 C6 Ryd(4p) 0.001728756 - 0.504140608
151 C6 Ryd(3p) 0.000640427 - 0.393567833
152 C6 Ryd(5p) 0.000032883 - 2.777564325
153 C6 Ryd(3d) 0.000671892 - 2.228189912
154 C6 Ryd(4d) 0.000383138 - 3.645323226
155 C6 Ryd(3d) 0.000387672 - 1.419683491
156 C6 Ryd(4d) 0.000080396 - 3.093119628
157 C6 Ryd(3d) 0.000337129 - 1.316062204
158 C6 Ryd(4d) 0.000087016 - 3.008678186
159 C6 Ryd(3d) 0.000948447 - 2.214526312
160 C6 Ryd(4d) 0.000697942 - 3.643636041
161 C6 Ryd(3d) 0.001480641 - 1.894914127
162 C6 Ryd(4d) 0.000050799 - 3.357982861
163 C7 Cor(1S) 1.999051444 - -10.027069785
164 C7 Val(2S) 0.934858294 - -0.154480000
165 C7 Ryd(4S) 0.001218433 - 1.411020086
166 C7 Ryd(3S) 0.000089790 - 1.262227536
167 C7 Ryd(5S) 0.000012718 - 20.792274564
168 C7 Val(2p) 1.155471305 - -0.054990564
169 C7 Ryd(4p) 0.006132674 - 1.191064506
170 C7 Ryd(3p) 0.000281896 - 0.535124119
171 C7 Ryd(5p) 0.000086969 - 3.435723233
172 C7 Val(2p) 1.072214827 - -0.048123900
173 C7 Ryd(4p) 0.004182743 - 0.851467843
174 C7 Ryd(3p) 0.000326006 - 0.674132175
175 C7 Ryd(5p) 0.000133040 - 3.393242480
176 C7 Val(2p) 1.002937240 - -0.109676193
177 C7 Ryd(4p) 0.001012948 - 0.511347435
178 C7 Ryd(3p) 0.000446626 - 0.343044035
179 C7 Ryd(5p) 0.000027239 - 2.791027801
180 C7 Ryd(3d) 0.000893012 - 2.218629908
181 C7 Ryd(4d) 0.000388333 - 3.637524803
182 C7 Ryd(3d) 0.000304132 - 1.358116441
183 C7 Ryd(4d) 0.000079744 - 2.944454186
184 C7 Ryd(3d) 0.000276106 - 1.458567008
185 C7 Ryd(4d) 0.000133354 - 3.057464712
186 C7 Ryd(3d) 0.000749497 - 2.177849625
187 C7 Ryd(4d) 0.000745889 - 3.617198445
188 C7 Ryd(3d) 0.001394304 - 1.899556155
189 C7 Ryd(4d) 0.000072979 - 3.327407769
190 H8 Val(1S) 0.796488843 - 0.044121926
191 H8 Ryd(2S) 0.000746280 - 1.269282574
192 H8 Ryd(3S) 0.000139332 - 1.834091959
193 H8 Ryd(2p) 0.000392494 - 2.886786389
194 H8 Ryd(2p) 0.000074193 - 2.635232567
195 H8 Ryd(2p) 0.000195979 - 1.937277684
196 H9 Val(1S) 0.789955616 - 0.036293082
197 H9 Ryd(2S) 0.000873835 - 1.172249778
198 H9 Ryd(3S) 0.000149104 - 1.827884755
199 H9 Ryd(2p) 0.000091146 - 2.647462901
200 H9 Ryd(2p) 0.000363819 - 2.910287430
201 H9 Ryd(2p) 0.000250532 - 1.955242211
202 O10 Cor(1S) 1.999692969 - -18.961135877
203 O10 Val(2S) 1.584094684 - -0.872954052
204 O10 Ryd(4S) 0.002633340 - 1.478250626
205 O10 Ryd(3S) 0.000039866 - 1.159523876
206 O10 Ryd(5S) 0.000000876 - 49.459601685
207 O10 Val(2p) 1.693137496 - -0.340677912
208 O10 Ryd(3p) 0.004149644 - 0.745867056
209 O10 Ryd(4p) 0.000825635 - 0.913074484
210 O10 Ryd(5p) 0.000072376 - 5.107455765
211 O10 Val(2p) 1.384930769 - -0.317357270
212 O10 Ryd(4p) 0.002069478 - 1.362166987
213 O10 Ryd(3p) 0.000660415 - 1.013659255
214 O10 Ryd(5p) 0.000051296 - 4.768727458
215 O10 Val(2p) 1.850371320 - -0.323403227
216 O10 Ryd(3p) 0.003410272 - 0.577591850
217 O10 Ryd(4p) 0.000471386 - 0.778156143
218 O10 Ryd(5p) 0.000006998 - 4.950776649
219 O10 Ryd(3d) 0.003105286 - 2.171831157
220 O10 Ryd(4d) 0.000051289 - 7.145036624
221 O10 Ryd(3d) 0.002279674 - 1.742751828
222 O10 Ryd(4d) 0.000015654 - 6.885779226
223 O10 Ryd(3d) 0.000246448 - 1.780584693
224 O10 Ryd(4d) 0.000076984 - 6.929034741
225 O10 Ryd(3d) 0.002938881 - 2.192648410
226 O10 Ryd(4d) 0.000084427 - 7.160741980
227 O10 Ryd(3d) 0.002055129 - 1.850423402
228 O10 Ryd(4d) 0.000005505 - 6.921898063
229 C11 Cor(1S) 1.999090747 - -10.134365894
230 C11 Val(2S) 1.032987859 - -0.276511369
231 C11 Ryd(3S) 0.003493352 - 1.123427482
232 C11 Ryd(4S) 0.000086610 - 1.397712695
233 C11 Ryd(5S) 0.000005601 - 22.931995530
234 C11 Val(2p) 1.113608032 - -0.144940913
235 C11 Ryd(4p) 0.003138232 - 0.965891037
236 C11 Ryd(3p) 0.000249288 - 0.717074490
237 C11 Ryd(5p) 0.000081733 - 2.565215447
238 C11 Val(2p) 0.756463082 - -0.095818203
239 C11 Ryd(4p) 0.004364000 - 0.942701861
240 C11 Ryd(3p) 0.000306431 - 0.669630124
241 C11 Ryd(5p) 0.000169241 - 2.837354648
242 C11 Val(2p) 1.200450366 - -0.140050483
243 C11 Ryd(4p) 0.000576850 - 0.760175443
244 C11 Ryd(3p) 0.000516656 - 0.470394446
245 C11 Ryd(5p) 0.000114283 - 2.723439204
246 C11 Ryd(3d) 0.001984489 - 1.923870204
247 C11 Ryd(4d) 0.000341759 - 3.304395016
248 C11 Ryd(3d) 0.000733532 - 1.631703156
249 C11 Ryd(4d) 0.000187215 - 3.015113364
250 C11 Ryd(3d) 0.002168412 - 1.510793800
251 C11 Ryd(4d) 0.000128185 - 2.763477579
252 C11 Ryd(3d) 0.001649087 - 1.877198228
253 C11 Ryd(4d) 0.000227097 - 3.333467864
254 C11 Ryd(3d) 0.001223951 - 1.851719891
255 C11 Ryd(4d) 0.000104470 - 3.236641097
256 C12 Cor(1S) 1.999496464 - -10.211069238
257 C12 Val(2S) 0.781752811 - -0.168119419
258 C12 Ryd(3S) 0.004853248 - 0.841778253
259 C12 Ryd(4S) 0.000169132 - 0.872778547
260 C12 Ryd(5S) 0.000057769 - 22.193960700
261 C12 Val(2p) 0.868430149 - -0.045587601
262 C12 Ryd(4p) 0.015313096 - 1.279360507
263 C12 Ryd(3p) 0.000720914 - 0.449988223
264 C12 Ryd(5p) 0.000156859 - 2.217521266
265 C12 Val(2p) 0.761916515 - -0.065652438
266 C12 Ryd(4p) 0.008473307 - 1.166484140
267 C12 Ryd(3p) 0.000501616 - 0.426590998
268 C12 Ryd(5p) 0.000169982 - 2.524919212
269 C12 Val(2p) 0.746640652 - -0.148196588
270 C12 Ryd(4p) 0.001228172 - 0.802327575
271 C12 Ryd(3p) 0.000478271 - 0.307662265
272 C12 Ryd(5p) 0.000153744 - 2.346422506
273 C12 Ryd(4d) 0.001823597 - 3.351996861
274 C12 Ryd(3d) 0.000065757 - 3.214892743
275 C12 Ryd(4d) 0.001325319 - 2.744200915
276 C12 Ryd(3d) 0.000060176 - 2.535120944
277 C12 Ryd(4d) 0.001168977 - 2.680806669
278 C12 Ryd(3d) 0.000063854 - 2.387934955
279 C12 Ryd(4d) 0.001745114 - 3.444807386
280 C12 Ryd(3d) 0.000087509 - 3.179043219
281 C12 Ryd(4d) 0.000322742 - 2.880552114
282 C12 Ryd(3d) 0.000184430 - 2.811392357
283 O13 Cor(1S) 1.999748818 - -18.978112310
284 O13 Val(2S) 1.686801411 - -0.961964415
285 O13 Ryd(3S) 0.000659574 - 1.305087919
286 O13 Ryd(4S) 0.000085859 - 2.385232030
287 O13 Ryd(5S) 0.000000081 - 49.135936881
288 O13 Val(2p) 1.692071417 - -0.357580147
289 O13 Ryd(3p) 0.001802515 - 0.644242807
290 O13 Ryd(4p) 0.000134914 - 1.420698590
291 O13 Ryd(5p) 0.000038681 - 4.964259830
292 O13 Val(2p) 1.474447349 - -0.355048679
293 O13 Ryd(3p) 0.001826778 - 0.496502709
294 O13 Ryd(4p) 0.000185607 - 1.407376742
295 O13 Ryd(5p) 0.000072141 - 4.917381262
296 O13 Val(2p) 1.830335053 - -0.357144398
297 O13 Ryd(3p) 0.001250002 - 0.443455391
298 O13 Ryd(4p) 0.000055166 - 1.166153873
299 O13 Ryd(5p) 0.000012319 - 4.602719149
300 O13 Ryd(3d) 0.003798624 - 1.856731138
301 O13 Ryd(4d) 0.000074030 - 6.936609163
302 O13 Ryd(3d) 0.002717126 - 1.395604352
303 O13 Ryd(4d) 0.000011822 - 6.689597341
304 O13 Ryd(3d) 0.001654861 - 1.501040563
305 O13 Ryd(4d) 0.000032700 - 6.770378249
306 O13 Ryd(3d) 0.005560531 - 1.878861719
307 O13 Ryd(4d) 0.000039419 - 6.961383843
308 O13 Ryd(3d) 0.003244551 - 1.690527880
309 O13 Ryd(4d) 0.000002726 - 6.819425618
310 H14 Val(1S) 0.502967559 - 0.073902163
311 H14 Ryd(2S) 0.001533139 - 1.085456714
312 H14 Ryd(3S) 0.000435529 - 1.688612746
313 H14 Ryd(2p) 0.000324583 - 2.649735222
314 H14 Ryd(2p) 0.000340499 - 2.241040164
315 H14 Ryd(2p) 0.000618900 - 1.870196396
316 O15 Cor(1S) 1.999722636 - -18.856982414
317 O15 Val(2S) 1.700590225 - -0.913731843
318 O15 Ryd(4S) 0.001685384 - 1.607587470
319 O15 Ryd(3S) 0.000138147 - 1.245218350
320 O15 Ryd(5S) 0.000000323 - 49.554912135
321 O15 Val(2p) 1.609452706 - -0.317738064
322 O15 Ryd(3p) 0.001058479 - 0.709366319
323 O15 Ryd(4p) 0.000075999 - 1.139224906
324 O15 Ryd(5p) 0.000070941 - 5.481444915
325 O15 Val(2p) 1.796624832 - -0.285993257
326 O15 Ryd(3p) 0.004103463 - 0.750975869
327 O15 Ryd(4p) 0.000124437 - 0.974146183
328 O15 Ryd(5p) 0.000015729 - 5.137583046
329 O15 Val(2p) 1.438953647 - -0.269669368
330 O15 Ryd(3p) 0.000806918 - 0.623015438
331 O15 Ryd(4p) 0.000096370 - 0.868489326
332 O15 Ryd(5p) 0.000009780 - 4.936091065
333 O15 Ryd(3d) 0.007026761 - 1.870668161
334 O15 Ryd(4d) 0.000064912 - 6.969268629
335 O15 Ryd(3d) 0.005434892 - 1.590738813
336 O15 Ryd(4d) 0.000035371 - 6.851052930
337 O15 Ryd(3d) 0.001044249 - 1.502643289
338 O15 Ryd(4d) 0.000006178 - 6.746100739
339 O15 Ryd(3d) 0.006544295 - 1.932046952
340 O15 Ryd(4d) 0.000050923 - 6.973820592
341 O15 Ryd(3d) 0.002276996 - 1.690991969
342 O15 Ryd(4d) 0.000009875 - 6.840451560
343 H16 Val(1S) 0.796674448 - -0.011747755
344 H16 Ryd(2S) 0.001771086 - 0.647384620
345 H16 Ryd(3S) 0.000169835 - 2.275055041
346 H16 Ryd(2p) 0.000170843 - 2.316366115
347 H16 Ryd(2p) 0.000158705 - 2.316117914
348 H16 Ryd(2p) 0.000202057 - 2.544756310
349 H17 Val(1S) 0.796674448 - -0.011747755
350 H17 Ryd(2S) 0.001771086 - 0.647384620
351 H17 Ryd(3S) 0.000169835 - 2.275055041
352 H17 Ryd(2p) 0.000170843 - 2.316366115
353 H17 Ryd(2p) 0.000158705 - 2.316117914
354 H17 Ryd(2p) 0.000202057 - 2.544756310
355 H18 Val(1S) 0.777135862 - 0.052091774
356 H18 Ryd(2S) 0.000852136 - 1.433094164
357 H18 Ryd(3S) 0.000137001 - 1.644520678
358 H18 Ryd(2p) 0.000402269 - 2.908257563
359 H18 Ryd(2p) 0.000055932 - 2.639907614
360 H18 Ryd(2p) 0.000208003 - 1.961880914
361 H19 Val(1S) 0.794856095 - 0.046019615
362 H19 Ryd(2S) 0.000606113 - 1.274253479
363 H19 Ryd(3S) 0.000138530 - 1.812692693
364 H19 Ryd(2p) 0.000083410 - 2.630439759
365 H19 Ryd(2p) 0.000387731 - 2.896488848
366 H19 Ryd(2p) 0.000191537 - 1.937868245
367 H20 Val(1S) 0.795200588 - 0.031646956
368 H20 Ryd(2S) 0.000731238 - 0.761708301
369 H20 Ryd(3S) 0.000085642 - 2.030393716
370 H20 Ryd(2p) 0.000234340 - 2.760558644
371 H20 Ryd(2p) 0.000113381 - 2.219232761
372 H20 Ryd(2p) 0.000099195 - 1.932913365
373 H21 Val(1S) 0.790174644 - 0.031103598
374 H21 Ryd(2S) 0.000787940 - 0.636405215
375 H21 Ryd(3S) 0.000094777 - 2.204598140
376 H21 Ryd(2p) 0.000113028 - 2.035500763
377 H21 Ryd(2p) 0.000155042 - 2.323909715
378 H21 Ryd(2p) 0.000189577 - 2.515462034
379 H22 Val(1S) 0.790174644 - 0.031103598
380 H22 Ryd(2S) 0.000787940 - 0.636405215
381 H22 Ryd(3S) 0.000094777 - 2.204598140
382 H22 Ryd(2p) 0.000113028 - 2.035500763
383 H22 Ryd(2p) 0.000155042 - 2.323909715
384 H22 Ryd(2p) 0.000189577 - 2.515462034

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.56%)p2.27(69.34%)d0.00(0.10%) 0.980418496 - -0.096053510
2 BD(1)C2(C1) 2s(31.53%)p2.17(68.43%)d0.00(0.05%) 1.018384051 - -0.112805051
3 BD(1)C1(H20) 1s(23.39%)p3.27(76.53%)d0.00(0.08%) 1.198050421 - -0.136778491
4 BD(1)H20(C1) 20s(99.98%)p0.00(0.02%) 0.795397814 - 0.033017390
5 BD(1)C1(H21) 1s(23.03%)p3.34(76.88%)d0.00(0.09%) 1.199734768 - -0.138597701
6 BD(1)H21(C1) 21s(99.98%)p0.00(0.02%) 0.790366705 - 0.032722244
7 BD(1)C1(H22) 1s(23.03%)p3.34(76.88%)d0.00(0.09%) 1.199734768 - -0.138597701
8 BD(1)H22(C1) 22s(99.98%)p0.00(0.02%) 0.790366705 - 0.032722244
9 BD(1)C2(C3) 2s(33.77%)p1.96(66.15%)d0.00(0.08%) 1.008449082 - -0.063324885
10 BD(1)C3(C2) 3s(36.11%)p1.77(63.78%)d0.00(0.11%) 0.989241782 - -0.052557279
11 BD(1)C2(C7) 2s(34.59%)p1.89(65.34%)d0.00(0.07%) 1.007929052 - -0.057862343
12 BD(1)C7(C2) 7s(36.64%)p1.73(63.25%)d0.00(0.11%) 0.989172547 - -0.049347386
13 BD(2)C2(C7) 2s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.012911479 - -0.099144288
14 BD(2)C7(C2) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.003795658 - -0.110224560
15 BD(1)C3(C4) 3s(35.81%)p1.79(64.07%)d0.00(0.12%) 0.989227306 - -0.057551232
16 BD(1)C4(C3) 4s(36.75%)p1.72(63.15%)d0.00(0.10%) 0.998468155 - -0.057529109
17 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.995400576 - -0.109345936
18 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.024489104 - -0.110733385
19 BD(1)C3(H19) 3s(27.93%)p2.58(72.02%)d0.00(0.04%) 1.197559203 - -0.128522342
20 BD(1)H19(C3) 19s(99.96%)p0.00(0.04%) 0.795215572 - 0.048507918
21 BD(1)C4(C5) 4s(34.32%)p1.91(65.54%)d0.00(0.14%) 0.981954783 - -0.063973185
22 BD(1)C5(C4) 5s(36.95%)p1.70(62.99%)d0.00(0.06%) 1.012501545 - -0.078111297
23 BD(1)C4(H18) 4s(28.80%)p2.47(71.16%)d0.00(0.04%) 1.211719999 - -0.134529363
24 BD(1)H18(C4) 18s(99.96%)p0.00(0.04%) 0.777495010 - 0.054580339
25 BD(1)C5(C6) 5s(38.64%)p1.59(61.30%)d0.00(0.06%) 1.008641092 - -0.081118488
26 BD(1)C6(C5) 6s(34.66%)p1.88(65.21%)d0.00(0.13%) 0.997202320 - -0.071810294
27 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.995868023 - -0.121986342
28 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.075377040 - -0.121120062
29 BD(1)C5(O10) 5s(24.16%)p3.13(75.72%)d0.01(0.12%) 0.654652151 - -0.054479436
30 BD(1)O10(C5) 10s(33.17%)p2.01(66.63%)d0.01(0.20%) 1.365830282 - -0.495916712
31 BD(1)C6(C7) 6s(36.45%)p1.74(63.44%)d0.00(0.11%) 1.003465706 - -0.065973355
32 BD(1)C7(C6) 7s(35.37%)p1.82(64.51%)d0.00(0.12%) 0.983657091 - -0.062104065
33 BD(1)C6(H9) 6s(28.75%)p2.48(71.20%)d0.00(0.05%) 1.199842687 - -0.138328501
34 BD(1)H9(C6) 9s(99.96%)p0.00(0.04%) 0.790305457 - 0.038842989
35 BD(1)C7(H8) 7s(27.86%)p2.59(72.10%)d0.00(0.04%) 1.196222028 - -0.129041680
36 BD(1)H8(C7) 8s(99.96%)p0.00(0.04%) 0.796858333 - 0.046652317
37 BD(1)O10(C11) 10s(28.78%)p2.47(71.03%)d0.01(0.19%) 1.345755979 - -0.477996209
38 BD(1)C11(O10) 11s(22.43%)p3.45(77.40%)d0.01(0.17%) 0.659763532 - -0.088488286
39 BD(1)C11(C12) 11s(26.84%)p2.72(73.01%)d0.01(0.15%) 1.050406702 - -0.169525477
40 BD(1)C12(C11) 12s(37.42%)p1.67(62.53%)d0.00(0.05%) 1.004120884 - -0.163766114
41 BD(1)C11(H16) 11s(25.45%)p2.92(74.44%)d0.00(0.11%) 1.200733148 - -0.186621776
42 BD(1)H16(C11) 16s(99.97%)p0.00(0.03%) 0.796878409 - -0.008770332
43 BD(1)C11(H17) 11s(25.45%)p2.92(74.44%)d0.00(0.11%) 1.200733148 - -0.186621776
44 BD(1)H17(C11) 17s(99.97%)p0.00(0.03%) 0.796878409 - -0.008770332
45 BD(1)C12(O13) 12s(27.54%)p2.63(72.34%)d0.00(0.12%) 0.702603127 - -0.096576509
46 BD(1)O13(C12) 13s(32.95%)p2.03(66.73%)d0.01(0.32%) 1.395941111 - -0.532662768
47 BD(1)C12(O15) 12s(35.07%)p1.85(64.83%)d0.00(0.10%) 0.711046579 - 0.014161273
48 BD(1)O15(C12) 15s(41.35%)p1.40(58.09%)d0.01(0.55%) 1.306447302 - -0.513999854
49 BD(2)C12(O15) 12s(0.00%)p1.00(99.83%)d0.00(0.17%) 0.748044902 - -0.147062374
50 BD(2)O15(C12) 15s(0.00%)p1.00(99.58%)d0.00(0.42%) 1.445267332 - -0.272336842
51 BD(1)O13(H14) 13s(21.66%)p3.60(78.01%)d0.02(0.33%) 1.493317442 - -0.488730901
52 BD(1)H14(O13) 14s(99.95%)p0.00(0.05%) 0.503171010 - 0.082732902
53 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999299791 - -10.024859504
54 CR(1)C2 s(100.00%) 1.999027760 - -10.033971193
55 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999053686 - -10.026313036
56 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999048276 - -10.025567871
57 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998753844 - -10.104840123
58 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999041606 - -10.031566001
59 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999054399 - -10.027344499
60 CR(1)O10 s(100.00%) 1.999692843 - -18.961534050
61 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999087631 - -10.134586836
62 CR(1)C12 s(100.00%) 1.999498104 - -10.210908371
63 CR(1)O13 s(100.00%)p0.00(0.00%) 1.999748249 - -18.978672988
64 CR(1)O15 s(100.00%)p0.00(0.00%) 1.999720712 - -18.858535214
65 LP(1)O10 s(38.07%)p1.62(61.81%)d0.00(0.12%) 1.960906525 - -0.555216911
66 LP(2)O10 s(0.00%)p1.00(99.87%)d0.00(0.13%) 1.852901656 - -0.325260625
67 LP(1)O13 s(45.30%)p1.20(54.56%)d0.00(0.14%) 1.978048999 - -0.651760153
68 LP(2)O13 s(0.00%)p1.00(99.78%)d0.00(0.22%) 1.834877187 - -0.359707286
69 LP(1)O15 s(58.61%)p0.70(41.29%)d0.00(0.10%) 1.979958244 - -0.716780535
70 LP(2)O15 s(0.04%)p99.99(99.62%)d9.30(0.34%) 1.838043040 - -0.283144073
71 RY*(1)C1 s(0.08%)p99.99(97.32%)d33.47(2.60%) 0.003335346 - 0.714199398
72 RY*(2)C1 s(0.00%)p1.00(48.26%)d1.07(51.74%) 0.000865081 - 1.024961761
73 RY*(3)C1 s(13.70%)p2.36(32.40%)d3.93(53.90%) 0.000389787 - 1.446016076
74 RY*(4)C1 s(24.92%)p2.54(63.40%)d0.47(11.68%) 0.000298906 - 1.522724337
75 RY*(5)C1 s(2.33%)p22.73(52.86%)d19.27(44.81%) 0.000253176 - 0.897679293
76 RY*(6)C1 s(28.08%)p1.76(49.33%)d0.80(22.59%) 0.000102469 - 1.991013882
77 RY*(7)C1 s(0.00%)p1.00(16.84%)d4.94(83.16%) 0.000069508 - 1.234140146
78 RY*(8)C1 s(0.00%)p1.00(51.40%)d0.95(48.60%) 0.000036474 - 0.920153306
79 RY*(9)C1 s(30.24%)p0.64(19.33%)d1.67(50.43%) 0.000016495 - 1.081749831
80 RY*(10)C1 s(99.00%)p0.01(0.79%)d0.00(0.21%) 0.000000902 - 22.860024468
81 RY*(11)C1 s(0.00%)p1.00(67.42%)d0.48(32.58%) 0.000000289 - 1.163270025
82 RY*(12)C1 s(0.00%)p1.00(94.58%)d0.06(5.42%) 0.000000008 - 3.207387779
83 RY*(13)C1 s(1.93%)p32.97(63.62%)d17.86(34.45%) 0.000006636 - 1.132300862
84 RY*(14)C1 s(0.38%)p99.99(49.28%)d99.99(50.34%) 0.000003083 - 3.048999778
85 RY*(15)C1 s(55.52%)p0.29(15.85%)d0.52(28.64%) 0.000004982 - 1.712014617
86 RY*(16)C1 s(0.00%)p1.00(20.95%)d3.77(79.05%) 0.000000141 - 2.437353764
87 RY*(17)C1 s(2.53%)p30.52(77.22%)d8.00(20.25%) 0.000006075 - 0.919218748
88 RY*(18)C1 s(0.00%)p1.00(0.68%)d99.99(99.32%) 0.000000019 - 2.957393229
89 RY*(19)C1 s(1.26%)p45.64(57.52%)d32.71(41.22%) 0.000002370 - 2.845186262
90 RY*(20)C1 s(0.87%)p12.72(11.09%)d99.99(88.04%) 0.000008319 - 3.084281131
91 RY*(21)C1 s(28.25%)p0.29(8.23%)d2.25(63.52%) 0.000003966 - 1.352036153
92 RY*(22)C1 s(10.90%)p0.18(2.01%)d7.99(87.09%) 0.000002150 - 3.221801043
93 RY*(1)C2 s(2.53%)p34.86(88.14%)d3.69(9.33%) 0.006450159 - 1.360471432
94 RY*(2)C2 s(0.32%)p99.99(92.79%)d21.70(6.89%) 0.002959030 - 1.185976599
95 RY*(3)C2 s(0.00%)p1.00(87.11%)d0.15(12.89%) 0.001610194 - 0.831714899
96 RY*(4)C2 s(1.26%)p31.85(40.21%)d46.36(58.53%) 0.001181894 - 2.411404200
97 RY*(5)C2 s(24.18%)p0.67(16.08%)d2.47(59.74%) 0.000838034 - 2.098265571
98 RY*(6)C2 s(50.85%)p0.49(24.74%)d0.48(24.41%) 0.000444794 - 1.144493244
99 RY*(7)C2 s(0.00%)p1.00(0.62%)d99.99(99.38%) 0.000403394 - 3.130878565
100 RY*(8)C2 s(0.00%)p1.00(12.89%)d6.76(87.11%) 0.000188745 - 2.071207261
101 RY*(9)C2 s(32.22%)p0.81(25.99%)d1.30(41.80%) 0.000152286 - 1.725908799
102 RY*(10)C2 s(23.53%)p0.41(9.54%)d2.84(66.93%) 0.000108097 - 4.225295757
103 RY*(11)C2 s(7.89%)p2.27(17.90%)d9.41(74.21%) 0.000077902 - 2.358121773
104 RY*(12)C2 s(11.12%)p1.87(20.85%)d6.12(68.03%) 0.000066762 - 2.667188836
105 RY*(13)C2 s(4.81%)p17.84(85.85%)d1.94(9.34%) 0.000031649 - 3.301076746
106 RY*(14)C2 s(7.01%)p9.96(69.82%)d3.31(23.17%) 0.000022368 - 3.108779369
107 RY*(15)C2 s(37.34%)p0.91(33.90%)d0.77(28.77%) 0.000026562 - 1.716000421
108 RY*(16)C2 s(0.00%)p1.00(85.87%)d0.16(14.13%) 0.000003740 - 0.699416901
109 RY*(17)C2 s(0.00%)p1.00(98.17%)d0.02(1.83%) 0.000000044 - 2.676573224
110 RY*(18)C2 s(0.00%)p1.00(9.12%)d9.96(90.88%) 0.000001207 - 2.152565052
111 RY*(19)C2 s(4.72%)p13.65(64.46%)d6.53(30.82%) 0.000003032 - 1.564090864
112 RY*(20)C2 s(90.03%)p0.09(7.81%)d0.02(2.17%) 0.000000924 - 19.027737590
113 RY*(21)C2 s(0.00%)p1.00(6.27%)d14.95(93.73%) 0.000000141 - 1.402107211
114 RY*(22)C2 s(2.31%)p0.87(2.01%)d41.36(95.68%) 0.000001150 - 3.375587100
115 RY*(1)C3 s(0.81%)p99.99(89.18%)d12.34(10.01%) 0.006030693 - 1.296477456
116 RY*(2)C3 s(0.34%)p99.99(97.50%)d6.30(2.16%) 0.002080724 - 1.156673660
117 RY*(3)C3 s(0.00%)p1.00(68.70%)d0.46(31.30%) 0.000847684 - 0.810137873
118 RY*(4)C3 s(25.18%)p0.48(12.12%)d2.49(62.70%) 0.000746176 - 1.915135459
119 RY*(5)C3 s(0.00%)p1.00(3.15%)d30.71(96.85%) 0.000441338 - 2.050677028
120 RY*(6)C3 s(38.03%)p0.71(27.03%)d0.92(34.94%) 0.000410005 - 1.999849207
121 RY*(7)C3 s(27.73%)p0.68(18.91%)d1.92(53.36%) 0.000203417 - 1.989173104
122 RY*(8)C3 s(15.93%)p2.68(42.73%)d2.60(41.34%) 0.000153260 - 2.872128534
123 RY*(9)C3 s(0.00%)p1.00(33.70%)d1.97(66.30%) 0.000091610 - 1.693007226
124 RY*(10)C3 s(39.58%)p1.05(41.41%)d0.48(19.01%) 0.000085328 - 1.652823730
125 RY*(11)C3 s(14.20%)p1.17(16.62%)d4.87(69.18%) 0.000063084 - 2.225654512
126 RY*(12)C3 s(4.01%)p8.31(33.32%)d15.64(62.67%) 0.000037109 - 3.226839621
127 RY*(13)C3 s(28.43%)p1.57(44.61%)d0.95(26.96%) 0.000010433 - 2.111524264
128 RY*(14)C3 s(0.70%)p75.16(52.98%)d65.71(46.32%) 0.000010561 - 2.191181693
129 RY*(15)C3 s(10.00%)p4.65(46.51%)d4.35(43.48%) 0.000018853 - 3.623052438
130 RY*(16)C3 s(0.00%)p1.00(12.72%)d6.86(87.28%) 0.000004282 - 1.132818144
131 RY*(17)C3 s(4.58%)p12.56(57.59%)d8.25(37.83%) 0.000005540 - 2.366163779
132 RY*(18)C3 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000000737 - 3.326609955
133 RY*(19)C3 s(0.00%)p1.00(83.70%)d0.19(16.30%) 0.000003112 - 0.612180912
134 RY*(20)C3 s(0.00%)p1.00(98.02%)d0.02(1.98%) 0.000001240 - 2.875600385
135 RY*(21)C3 s(89.70%)p0.08(6.79%)d0.04(3.51%) 0.000002519 - 18.421780594
136 RY*(22)C3 s(0.91%)p14.05(12.82%)d94.58(86.27%) 0.000001933 - 3.401518271
137 RY*(1)C4 s(0.11%)p99.99(88.93%)d98.48(10.96%) 0.006062426 - 1.335601569
138 RY*(2)C4 s(2.06%)p46.56(95.83%)d1.03(2.12%) 0.002793855 - 1.164721645
139 RY*(3)C4 s(0.00%)p1.00(74.76%)d0.34(25.24%) 0.000890790 - 0.634274161
140 RY*(4)C4 s(53.07%)p0.16(8.74%)d0.72(38.19%) 0.000832763 - 2.048902852
141 RY*(5)C4 s(0.00%)p1.00(15.83%)d5.32(84.17%) 0.000379415 - 2.423613860
142 RY*(6)C4 s(5.91%)p6.91(40.84%)d9.00(53.24%) 0.000374573 - 2.136434922
143 RY*(7)C4 s(26.02%)p1.22(31.68%)d1.63(42.30%) 0.000191024 - 2.340803289
144 RY*(8)C4 s(0.00%)p1.00(20.91%)d3.78(79.09%) 0.000122248 - 0.935306661
145 RY*(9)C4 s(3.63%)p3.75(13.61%)d22.83(82.76%) 0.000110871 - 2.123974151
146 RY*(10)C4 s(41.99%)p0.48(20.17%)d0.90(37.85%) 0.000082404 - 1.695655944
147 RY*(11)C4 s(9.92%)p1.28(12.69%)d7.80(77.39%) 0.000043694 - 3.419822866
148 RY*(12)C4 s(11.69%)p6.80(79.51%)d0.75(8.81%) 0.000022013 - 2.883676631
149 RY*(13)C4 s(10.00%)p2.63(26.36%)d6.36(63.64%) 0.000014353 - 3.094122629
150 RY*(14)C4 s(9.97%)p6.84(68.19%)d2.19(21.84%) 0.000009479 - 1.919385753
151 RY*(15)C4 s(1.44%)p30.55(43.94%)d37.97(54.62%) 0.000012143 - 2.419656121
152 RY*(16)C4 s(0.00%)p1.00(68.38%)d0.46(31.62%) 0.000010332 - 1.273315454
153 RY*(17)C4 s(35.33%)p1.50(52.84%)d0.33(11.83%) 0.000007296 - 2.612506770
154 RY*(18)C4 s(0.00%)p1.00(0.32%)d99.99(99.68%) 0.000005655 - 1.680846769
155 RY*(19)C4 s(0.00%)p1.00(24.50%)d3.08(75.50%) 0.000004411 - 2.661953286
156 RY*(20)C4 s(86.04%)p0.12(10.43%)d0.04(3.53%) 0.000002118 - 17.983124270
157 RY*(21)C4 s(0.00%)p1.00(95.34%)d0.05(4.66%) 0.000005346 - 2.859163864
158 RY*(22)C4 s(2.96%)p2.16(6.40%)d30.65(90.64%) 0.000001505 - 3.300601902
159 RY*(1)C5 s(0.35%)p99.99(96.73%)d8.36(2.92%) 0.006625687 - 1.324926626
160 RY*(2)C5 s(0.17%)p99.99(94.24%)d33.68(5.59%) 0.003893996 - 1.596461283
161 RY*(3)C5 s(20.11%)p0.14(2.73%)d3.84(77.16%) 0.001460504 - 1.844956843
162 RY*(4)C5 s(0.00%)p1.00(12.53%)d6.98(87.47%) 0.001457184 - 1.879258426
163 RY*(5)C5 s(25.02%)p0.36(9.01%)d2.64(65.97%) 0.000725428 - 2.792005264
164 RY*(6)C5 s(4.57%)p4.57(20.88%)d16.31(74.55%) 0.000612337 - 3.031206113
165 RY*(7)C5 s(0.00%)p1.00(5.82%)d16.19(94.18%) 0.000521170 - 2.603652229
166 RY*(8)C5 s(0.00%)p1.00(80.11%)d0.25(19.89%) 0.000428352 - 1.119494664
167 RY*(9)C5 s(33.08%)p0.41(13.64%)d1.61(53.28%) 0.000258789 - 1.776523170
168 RY*(10)C5 s(12.96%)p1.39(18.00%)d5.33(69.05%) 0.000104877 - 2.500097173
169 RY*(11)C5 s(18.71%)p0.19(3.58%)d4.15(77.71%) 0.000111069 - 3.800670461
170 RY*(12)C5 s(0.00%)p1.00(35.31%)d1.83(64.69%) 0.000096616 - 1.502949136
171 RY*(13)C5 s(14.71%)p5.33(78.32%)d0.47(6.97%) 0.000075935 - 2.325377378
172 RY*(14)C5 s(18.90%)p3.42(64.55%)d0.88(16.56%) 0.000034254 - 3.212469603
173 RY*(15)C5 s(7.40%)p9.19(68.00%)d3.33(24.60%) 0.000037381 - 2.139701611
174 RY*(16)C5 s(15.70%)p4.45(69.89%)d0.92(14.41%) 0.000014516 - 4.928024844
175 RY*(17)C5 s(54.11%)p0.53(28.87%)d0.31(17.01%) 0.000017846 - 4.287710806
176 RY*(18)C5 s(70.28%)p0.41(28.67%)d0.01(1.05%) 0.000004593 - 12.378850268
177 RY*(19)C5 s(0.00%)p1.00(97.31%)d0.03(2.69%) 0.000003347 - 2.827012122
178 RY*(20)C5 s(0.00%)p1.00(7.09%)d13.10(92.91%) 0.000000179 - 1.583146702
179 RY*(21)C5 s(0.00%)p1.00(61.87%)d0.62(38.13%) 0.000000370 - 1.477499776
180 RY*(22)C5 s(4.18%)p0.69(2.89%)d22.25(92.94%) 0.000002304 - 3.584080608
181 RY*(1)C6 s(0.20%)p99.99(87.66%)d59.98(12.14%) 0.004962657 - 1.330434991
182 RY*(2)C6 s(2.54%)p37.95(96.26%)d0.48(1.21%) 0.001713131 - 1.652927024
183 RY*(3)C6 s(0.00%)p1.00(91.16%)d0.10(8.84%) 0.001353090 - 0.392222911
184 RY*(4)C6 s(51.03%)p0.18(9.36%)d0.78(39.60%) 0.000718795 - 2.007427974
185 RY*(5)C6 s(0.00%)p1.00(20.25%)d3.94(79.75%) 0.000543091 - 2.121167392
186 RY*(6)C6 s(11.06%)p4.95(54.79%)d3.09(34.15%) 0.000367207 - 1.484625959
187 RY*(7)C6 s(29.04%)p0.28(8.07%)d2.17(62.89%) 0.000244291 - 1.714568654
188 RY*(8)C6 s(0.00%)p1.00(32.31%)d2.09(67.69%) 0.000192461 - 0.689604197
189 RY*(9)C6 s(24.60%)p2.18(53.67%)d0.88(21.73%) 0.000152820 - 1.439099898
190 RY*(10)C6 s(32.20%)p0.72(23.05%)d1.39(44.76%) 0.000085749 - 3.010769235
191 RY*(11)C6 s(1.11%)p36.39(40.23%)d53.06(58.66%) 0.000058655 - 3.435280202
192 RY*(12)C6 s(2.38%)p2.34(5.55%)d38.76(92.07%) 0.000068119 - 2.094098460
193 RY*(13)C6 s(4.85%)p5.49(26.61%)d14.14(68.54%) 0.000028374 - 3.032074994
194 RY*(14)C6 s(11.36%)p5.90(66.99%)d1.91(21.65%) 0.000033137 - 3.823718461
195 RY*(15)C6 s(87.43%)p0.09(7.49%)d0.06(5.07%) 0.000003994 - 17.454342550
196 RY*(16)C6 s(0.00%)p1.00(4.74%)d20.10(95.26%) 0.000008585 - 2.261744595
197 RY*(17)C6 s(0.00%)p1.00(53.54%)d0.87(46.46%) 0.000009980 - 1.000663370
198 RY*(18)C6 s(0.00%)p1.00(0.86%)d99.99(99.14%) 0.000003500 - 3.215885786
199 RY*(19)C6 s(32.32%)p1.47(47.64%)d0.62(20.04%) 0.000013484 - 2.906044002
200 RY*(20)C6 s(9.45%)p7.39(69.83%)d2.19(20.72%) 0.000009366 - 2.065764552
201 RY*(21)C6 s(0.00%)p1.00(97.18%)d0.03(2.82%) 0.000002000 - 2.832595382
202 RY*(22)C6 s(0.57%)p5.15(2.94%)d99.99(96.49%) 0.000002322 - 3.570429612
203 RY*(1)C7 s(0.50%)p99.99(90.10%)d18.94(9.41%) 0.006088483 - 1.291806646
204 RY*(2)C7 s(0.42%)p99.99(98.24%)d3.22(1.34%) 0.002232723 - 1.104529652
205 RY*(3)C7 s(0.00%)p1.00(82.64%)d0.21(17.36%) 0.000848121 - 0.483389661
206 RY*(4)C7 s(35.81%)p0.24(8.55%)d1.55(55.64%) 0.000767658 - 2.221320126
207 RY*(5)C7 s(0.00%)p1.00(3.26%)d29.68(96.74%) 0.000465641 - 2.820695118
208 RY*(6)C7 s(36.85%)p0.54(19.76%)d1.18(43.40%) 0.000444274 - 1.481827411
209 RY*(7)C7 s(12.69%)p2.24(28.47%)d4.64(58.84%) 0.000274325 - 2.390437925
210 RY*(8)C7 s(3.96%)p10.69(42.36%)d13.54(53.67%) 0.000149391 - 2.422381584
211 RY*(9)C7 s(0.00%)p1.00(16.26%)d5.15(83.74%) 0.000093950 - 0.931995214
212 RY*(10)C7 s(48.58%)p0.90(43.63%)d0.16(7.79%) 0.000079901 - 1.138008724
213 RY*(11)C7 s(28.57%)p0.27(7.67%)d2.23(63.76%) 0.000062324 - 1.792118961
214 RY*(12)C7 s(8.07%)p2.92(23.55%)d8.47(68.37%) 0.000038020 - 3.158425454
215 RY*(13)C7 s(6.77%)p7.22(48.84%)d6.56(44.39%) 0.000017229 - 3.541809708
216 RY*(14)C7 s(17.63%)p3.58(63.16%)d1.09(19.21%) 0.000025231 - 3.080687016
217 RY*(15)C7 s(0.00%)p1.00(98.52%)d0.02(1.48%) 0.000003064 - 0.449485577
218 RY*(16)C7 s(0.00%)p1.00(14.39%)d5.95(85.61%) 0.000002761 - 3.207086518
219 RY*(17)C7 s(3.52%)p24.43(86.00%)d2.98(10.48%) 0.000011451 - 2.359247412
220 RY*(18)C7 s(0.00%)p1.00(1.25%)d79.10(98.75%) 0.000004941 - 1.688016988
221 RY*(19)C7 s(0.00%)p1.00(83.71%)d0.19(16.29%) 0.000003254 - 2.883900911
222 RY*(20)C7 s(11.15%)p1.92(21.36%)d6.05(67.48%) 0.000003043 - 2.767381201
223 RY*(21)C7 s(84.53%)p0.16(13.18%)d0.03(2.28%) 0.000002644 - 18.234457659
224 RY*(22)C7 s(1.08%)p4.85(5.26%)d86.41(93.66%) 0.000001391 - 3.423177150
225 RY*(1)H8 s(99.99%)p0.00(0.01%) 0.000748426 - 1.272876715
226 RY*(2)H8 s(0.00%)p1.00(100.00%) 0.000195979 - 1.937277684
227 RY*(3)H8 s(87.63%)p0.14(12.37%) 0.000154475 - 2.115569366
228 RY*(4)H8 s(0.64%)p99.99(99.36%) 0.000043919 - 2.617486670
229 RY*(5)H8 s(11.78%)p7.49(88.22%) 0.000035989 - 2.616930348
230 RY*(1)H9 s(98.89%)p0.01(1.11%) 0.000884774 - 1.214521216
231 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000250532 - 1.955242211
232 RY*(3)H9 s(96.48%)p0.04(3.52%) 0.000152836 - 1.920204209
233 RY*(4)H9 s(3.59%)p26.87(96.41%) 0.000056700 - 2.788106775
234 RY*(5)H9 s(1.08%)p91.83(98.92%) 0.000033752 - 2.632502757
235 RY*(1)O10 s(14.28%)p5.88(83.93%)d0.13(1.79%) 0.005008121 - 0.705938768
236 RY*(2)O10 s(0.00%)p1.00(98.11%)d0.02(1.89%) 0.003660884 - 0.843233806
237 RY*(3)O10 s(1.18%)p79.23(93.43%)d4.57(5.39%) 0.001519877 - 1.097100995
238 RY*(4)O10 s(10.95%)p7.32(80.23%)d0.81(8.82%) 0.000937429 - 1.070384451
239 RY*(5)O10 s(9.72%)p7.02(68.18%)d2.27(22.10%) 0.000434256 - 1.762743048
240 RY*(6)O10 s(0.00%)p1.00(56.46%)d0.77(43.54%) 0.000176858 - 1.832223702
241 RY*(7)O10 s(4.18%)p1.57(6.56%)d21.35(89.26%) 0.000180899 - 2.197923933
242 RY*(8)O10 s(42.25%)p0.95(40.33%)d0.41(17.42%) 0.000137871 - 1.942693874
243 RY*(9)O10 s(0.00%)p1.00(15.23%)d5.57(84.77%) 0.000119724 - 3.535511593
244 RY*(10)O10 s(3.37%)p6.76(22.81%)d21.89(73.81%) 0.000090223 - 2.657763824
245 RY*(11)O10 s(7.50%)p9.47(71.06%)d2.86(21.44%) 0.000027849 - 4.667351862
246 RY*(12)O10 s(1.78%)p53.54(95.10%)d1.76(3.13%) 0.000032598 - 5.334244823
247 RY*(13)O10 s(18.73%)p0.67(12.49%)d3.67(68.78%) 0.000027127 - 1.882185855
248 RY*(14)O10 s(0.39%)p33.26(12.96%)d99.99(86.65%) 0.000006121 - 6.344211841
249 RY*(15)O10 s(0.00%)p1.00(4.39%)d21.80(95.61%) 0.000006510 - 4.155345928
250 RY*(16)O10 s(0.00%)p1.00(26.59%)d2.76(73.41%) 0.000011904 - 1.822080918
251 RY*(17)O10 s(99.12%)p0.01(0.75%)d0.00(0.14%) 0.000000168 - 49.196153882
252 RY*(18)O10 s(0.00%)p1.00(96.78%)d0.03(3.22%) 0.000000555 - 4.790188525
253 RY*(19)O10 s(0.00%)p1.00(2.56%)d38.04(97.44%) 0.000000644 - 6.667948057
254 RY*(20)O10 s(0.11%)p71.16(7.85%)d99.99(92.04%) 0.000001779 - 6.331063897
255 RY*(21)O10 s(86.17%)p0.05(4.26%)d0.11(9.57%) 0.000009131 - 1.441524353
256 RY*(22)O10 s(0.26%)p2.27(0.59%)d99.99(99.15%) 0.000000281 - 6.818160191
257 RY*(1)C11 s(1.43%)p59.01(84.16%)d10.11(14.41%) 0.004248106 - 1.124967835
258 RY*(2)C11 s(3.51%)p26.93(94.44%)d0.59(2.06%) 0.002570309 - 1.147072352
259 RY*(3)C11 s(72.56%)p0.14(10.19%)d0.24(17.25%) 0.002272089 - 1.107793750
260 RY*(4)C11 s(0.00%)p1.00(20.09%)d3.98(79.91%) 0.002023438 - 1.316840204
261 RY*(5)C11 s(0.00%)p1.00(94.62%)d0.06(5.38%) 0.000602969 - 0.711892744
262 RY*(6)C11 s(7.23%)p5.66(40.90%)d7.18(51.87%) 0.000583045 - 1.349003256
263 RY*(7)C11 s(13.99%)p1.28(17.88%)d4.87(68.13%) 0.000466333 - 1.650826216
264 RY*(8)C11 s(12.94%)p4.29(55.53%)d2.44(31.53%) 0.000329177 - 0.861726912
265 RY*(9)C11 s(0.00%)p1.00(30.00%)d2.33(70.00%) 0.000188221 - 1.174741930
266 RY*(10)C11 s(0.67%)p71.32(47.66%)d77.34(51.67%) 0.000135486 - 2.425929365
267 RY*(11)C11 s(0.00%)p1.00(3.81%)d25.23(96.19%) 0.000123488 - 2.194784200
268 RY*(12)C11 s(12.58%)p3.80(47.86%)d3.15(39.56%) 0.000050957 - 3.549105595
269 RY*(13)C11 s(8.95%)p6.11(54.66%)d4.07(36.39%) 0.000053456 - 2.120447288
270 RY*(14)C11 s(4.14%)p15.44(63.96%)d7.70(31.90%) 0.000024725 - 3.417341649
271 RY*(15)C11 s(1.35%)p8.54(11.56%)d64.31(87.09%) 0.000021049 - 2.509708272
272 RY*(16)C11 s(0.00%)p1.00(16.15%)d5.19(83.85%) 0.000011841 - 2.931506571
273 RY*(17)C11 s(0.00%)p1.00(99.13%)d0.01(0.87%) 0.000005970 - 2.722817934
274 RY*(18)C11 s(92.91%)p0.06(5.96%)d0.01(1.13%) 0.000000316 - 21.259399089
275 RY*(19)C11 s(66.65%)p0.33(22.23%)d0.17(11.12%) 0.000006831 - 1.318765329
276 RY*(20)C11 s(0.42%)p62.92(26.19%)d99.99(73.39%) 0.000003418 - 2.637449826
277 RY*(21)C11 s(0.00%)p1.00(36.33%)d1.75(63.67%) 0.000002336 - 1.819925899
278 RY*(22)C11 s(0.52%)p33.76(17.40%)d99.99(82.08%) 0.000002839 - 3.175503678
279 RY*(1)C12 s(7.68%)p11.99(92.04%)d0.04(0.28%) 0.017753648 - 1.129297128
280 RY*(2)C12 s(8.94%)p7.53(67.30%)d2.66(23.76%) 0.007138559 - 1.523022150
281 RY*(3)C12 s(26.52%)p1.04(27.71%)d1.73(45.77%) 0.002232264 - 2.058770455
282 RY*(4)C12 s(0.00%)p1.00(6.81%)d13.68(93.19%) 0.002144719 - 2.517317924
283 RY*(5)C12 s(3.70%)p8.97(33.13%)d17.10(63.18%) 0.000975139 - 2.276698523
284 RY*(6)C12 s(0.00%)p1.00(41.17%)d1.43(58.83%) 0.000898212 - 1.400451488
285 RY*(7)C12 s(50.20%)p0.81(40.41%)d0.19(9.39%) 0.000618129 - 1.499902024
286 RY*(8)C12 s(11.20%)p4.06(45.47%)d3.87(43.33%) 0.000122112 - 2.068400283
287 RY*(9)C12 s(42.00%)p0.52(21.85%)d0.86(36.15%) 0.000076031 - 10.825375343
288 RY*(10)C12 s(0.00%)p1.00(85.10%)d0.18(14.90%) 0.000018438 - 0.849709751
289 RY*(11)C12 s(25.71%)p1.37(35.35%)d1.51(38.94%) 0.000017324 - 1.754847115
290 RY*(12)C12 s(0.00%)p1.00(93.59%)d0.07(6.41%) 0.000003933 - 2.242538080
291 RY*(13)C12 s(26.47%)p1.35(35.74%)d1.43(37.79%) 0.000008555 - 8.665811778
292 RY*(14)C12 s(0.97%)p2.67(2.59%)d99.17(96.43%) 0.000004686 - 3.141843447
293 RY*(15)C12 s(6.96%)p9.56(66.56%)d3.81(26.48%) 0.000007096 - 1.553399858
294 RY*(16)C12 s(0.00%)p1.00(13.00%)d6.69(87.00%) 0.000002002 - 2.641684270
295 RY*(17)C12 s(3.07%)p27.87(85.63%)d3.68(11.30%) 0.000008343 - 2.082481926
296 RY*(18)C12 s(0.00%)p1.00(1.49%)d65.96(98.51%) 0.000003901 - 2.573086621
297 RY*(19)C12 s(0.00%)p1.00(59.00%)d0.69(41.00%) 0.000003058 - 1.578553481
298 RY*(20)C12 s(0.30%)p99.99(40.36%)d99.99(59.35%) 0.000003133 - 2.664607156
299 RY*(21)C12 s(33.94%)p0.12(4.24%)d1.82(61.83%) 0.000001759 - 7.432380753
300 RY*(22)C12 s(52.31%)p0.04(1.94%)d0.87(45.74%) 0.000005539 - 2.145889615
301 RY*(1)O13 s(11.70%)p7.23(84.60%)d0.32(3.70%) 0.002380581 - 0.903182735
302 RY*(2)O13 s(0.00%)p1.00(83.46%)d0.20(16.54%) 0.000969209 - 0.858607578
303 RY*(3)O13 s(15.13%)p3.06(46.35%)d2.54(38.51%) 0.000737860 - 1.313784352
304 RY*(4)O13 s(4.84%)p11.49(55.57%)d8.19(39.59%) 0.000211848 - 1.353252178
305 RY*(5)O13 s(0.00%)p1.00(22.06%)d3.53(77.94%) 0.000196177 - 1.476976703
306 RY*(6)O13 s(28.02%)p0.75(21.00%)d1.82(50.98%) 0.000119176 - 1.673653167
307 RY*(7)O13 s(8.87%)p6.61(58.65%)d3.66(32.47%) 0.000043401 - 1.597510054
308 RY*(8)O13 s(0.00%)p1.00(52.78%)d0.89(47.22%) 0.000024058 - 1.177739866
309 RY*(9)O13 s(6.28%)p13.28(83.41%)d1.64(10.31%) 0.000017767 - 1.072607307
310 RY*(10)O13 s(90.49%)p0.09(8.41%)d0.01(1.10%) 0.000004658 - 2.440378714
311 RY*(11)O13 s(0.90%)p99.99(98.33%)d0.86(0.77%) 0.000002131 - 5.068076148
312 RY*(12)O13 s(0.00%)p1.00(99.89%)d0.00(0.11%) 0.000000102 - 4.857978652
313 RY*(13)O13 s(99.94%)p0.00(0.04%)d0.00(0.02%) 0.000000037 - 49.124803948
314 RY*(14)O13 s(3.63%)p1.12(4.07%)d25.39(92.30%) 0.000002574 - 6.470688509
315 RY*(15)O13 s(26.54%)p1.55(41.14%)d1.22(32.32%) 0.000006570 - 1.549759381
316 RY*(16)O13 s(0.00%)p1.00(0.11%)d99.99(99.89%) 0.000000022 - 6.517148758
317 RY*(17)O13 s(0.00%)p1.00(37.37%)d1.68(62.63%) 0.000002273 - 1.276222009
318 RY*(18)O13 s(0.00%)p1.00(4.55%)d20.99(95.45%) 0.000000020 - 6.406838239
319 RY*(19)O13 s(2.61%)p34.31(89.46%)d3.04(7.93%) 0.000002488 - 4.958759128
320 RY*(20)O13 s(0.82%)p1.54(1.25%)d99.99(97.93%) 0.000000414 - 6.756363789
321 RY*(21)O13 s(0.28%)p29.22(8.22%)d99.99(91.50%) 0.000009548 - 1.735782782
322 RY*(22)O13 s(0.03%)p5.95(0.20%)d99.99(99.76%) 0.000000171 - 6.800777199
323 RY*(1)H14 s(93.76%)p0.07(6.24%) 0.001649013 - 1.273980965
324 RY*(2)H14 s(0.00%)p1.00(100.00%) 0.000618900 - 1.870196396
325 RY*(3)H14 s(72.83%)p0.37(27.17%) 0.000505507 - 1.674477604
326 RY*(4)H14 s(28.05%)p2.57(71.95%) 0.000265550 - 2.084677761
327 RY*(5)H14 s(5.41%)p17.48(94.59%) 0.000010229 - 2.622877776
328 RY*(1)O15 s(10.42%)p8.33(86.87%)d0.26(2.70%) 0.004580586 - 0.969625068
329 RY*(2)O15 s(0.00%)p1.00(86.78%)d0.15(13.22%) 0.000900603 - 0.994643547
330 RY*(3)O15 s(48.62%)p0.47(22.99%)d0.58(28.39%) 0.000375787 - 1.551940653
331 RY*(4)O15 s(25.82%)p2.78(71.91%)d0.09(2.26%) 0.000182683 - 0.790777628
332 RY*(5)O15 s(0.00%)p1.00(46.62%)d1.15(53.38%) 0.000187320 - 1.154224997
333 RY*(6)O15 s(23.40%)p0.73(17.03%)d2.55(59.58%) 0.000122201 - 1.870323692
334 RY*(7)O15 s(24.48%)p1.96(48.03%)d1.12(27.48%) 0.000099007 - 2.651740167
335 RY*(8)O15 s(3.08%)p14.81(45.66%)d16.63(51.26%) 0.000058363 - 2.000264355
336 RY*(9)O15 s(0.00%)p1.00(46.87%)d1.13(53.13%) 0.000026542 - 1.907942911
337 RY*(10)O15 s(36.93%)p0.75(27.56%)d0.96(35.51%) 0.000026462 - 1.890219651
338 RY*(11)O15 s(99.84%)p0.00(0.14%)d0.00(0.01%) 0.000000018 - 49.509032823
339 RY*(12)O15 s(0.00%)p1.00(99.71%)d0.00(0.29%) 0.000000064 - 4.971888771
340 RY*(13)O15 s(9.10%)p9.63(87.64%)d0.36(3.26%) 0.000007364 - 2.115450616
341 RY*(14)O15 s(2.99%)p0.70(2.08%)d31.77(94.93%) 0.000000836 - 6.616081296
342 RY*(15)O15 s(0.00%)p1.00(8.22%)d11.16(91.78%) 0.000002448 - 1.510416181
343 RY*(16)O15 s(0.00%)p1.00(10.65%)d8.39(89.35%) 0.000002949 - 6.173851937
344 RY*(17)O15 s(0.91%)p99.99(96.00%)d3.39(3.09%) 0.000000499 - 4.930774778
345 RY*(18)O15 s(0.00%)p1.00(1.57%)d62.81(98.43%) 0.000000146 - 6.407830732
346 RY*(19)O15 s(8.69%)p9.83(85.43%)d0.68(5.88%) 0.000005782 - 3.082069996
347 RY*(20)O15 s(1.29%)p0.61(0.79%)d75.97(97.92%) 0.000002249 - 6.570245137
348 RY*(21)O15 s(3.90%)p2.24(8.71%)d22.43(87.39%) 0.000005606 - 1.576100713
349 RY*(22)O15 s(0.52%)p0.26(0.14%)d99.99(99.34%) 0.000000323 - 6.751074580
350 RY*(1)H16 s(99.70%)p0.00(0.30%) 0.001797504 - 0.653792697
351 RY*(2)H16 s(62.70%)p0.59(37.30%) 0.000211448 - 2.200849557
352 RY*(3)H16 s(22.34%)p3.48(77.66%) 0.000115551 - 2.205982455
353 RY*(4)H16 s(11.60%)p7.62(88.40%) 0.000081722 - 2.061693132
354 RY*(5)H16 s(3.68%)p26.15(96.32%) 0.000062340 - 2.974384736
355 RY*(1)H17 s(99.70%)p0.00(0.30%) 0.001797504 - 0.653792697
356 RY*(2)H17 s(62.70%)p0.59(37.30%) 0.000211448 - 2.200849557
357 RY*(3)H17 s(22.34%)p3.48(77.66%) 0.000115551 - 2.205982455
358 RY*(4)H17 s(11.60%)p7.62(88.40%) 0.000081722 - 2.061693132
359 RY*(5)H17 s(3.68%)p26.15(96.32%) 0.000062340 - 2.974384736
360 RY*(1)H18 s(99.79%)p0.00(0.21%) 0.000855506 - 1.453630000
361 RY*(2)H18 s(0.00%)p1.00(100.00%) 0.000208003 - 1.961880914
362 RY*(3)H18 s(91.02%)p0.10(8.98%) 0.000146071 - 1.871718755
363 RY*(4)H18 s(3.09%)p31.32(96.91%) 0.000038887 - 2.606027021
364 RY*(5)H18 s(6.14%)p15.27(93.86%) 0.000047727 - 2.691915678
365 RY*(1)H19 s(99.96%)p0.00(0.04%) 0.000608053 - 1.275253803
366 RY*(2)H19 s(0.00%)p1.00(100.00%) 0.000191537 - 1.937868245
367 RY*(3)H19 s(86.39%)p0.16(13.61%) 0.000154306 - 2.104632626
368 RY*(4)H19 s(0.64%)p99.99(99.36%) 0.000052304 - 2.602667370
369 RY*(5)H19 s(13.05%)p6.66(86.95%) 0.000041645 - 2.628832677
370 RY*(1)H20 s(95.18%)p0.05(4.82%) 0.000765897 - 0.870274325
371 RY*(2)H20 s(53.67%)p0.86(46.33%) 0.000107884 - 2.124965018
372 RY*(3)H20 s(0.00%)p1.00(100.00%) 0.000099195 - 1.932913365
373 RY*(4)H20 s(39.24%)p1.55(60.76%) 0.000069789 - 2.288182147
374 RY*(5)H20 s(11.93%)p7.38(88.07%) 0.000023804 - 2.487101498
375 RY*(1)H21 s(96.95%)p0.03(3.05%) 0.000811579 - 0.718185329
376 RY*(2)H21 s(45.21%)p1.21(54.79%) 0.000136999 - 2.027874430
377 RY*(3)H21 s(2.02%)p48.47(97.98%) 0.000097296 - 1.987293647
378 RY*(4)H21 s(54.48%)p0.84(45.52%) 0.000060033 - 2.197302918
379 RY*(5)H21 s(1.36%)p72.61(98.64%) 0.000042396 - 2.783600897
380 RY*(1)H22 s(96.95%)p0.03(3.05%) 0.000811579 - 0.718185329
381 RY*(2)H22 s(45.21%)p1.21(54.79%) 0.000136999 - 2.027874430
382 RY*(3)H22 s(2.02%)p48.47(97.98%) 0.000097296 - 1.987293647
383 RY*(4)H22 s(54.48%)p0.84(45.52%) 0.000060033 - 2.197302918
384 RY*(5)H22 s(1.36%)p72.61(98.64%) 0.000042396 - 2.783600897

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1211, 1212 1.982515099 - -0.625962471
2 BD(1)C1-H20 1213, 1214 1.989435473 - -0.501637244
3 BD(1)C1-H21 1215, 1216 1.980546374 - -0.498965956
4 BD(1)C1-H22 1217, 1218 1.980546374 - -0.498965956
5 BD(1)C2-C3 1219, 1220 1.973079583 - -0.686927382
6 BD(1)C2-C7 1221, 1222 1.973937833 - -0.696148353
7 BD(2)C2-C7 1223, 1224 1.679373301 - -0.248589480
8 BD(1)C3-C4 1225, 1226 1.974865732 - -0.701798441
9 BD(2)C3-C4 1227, 1228 1.710559101 - -0.253639698
10 BD(1)C3-H19 1229, 1230 1.978543527 - -0.512846803
11 BD(1)C4-C5 1231, 1232 1.971600183 - -0.700490199
12 BD(1)C4-H18 1233, 1234 1.976437924 - -0.513779748
13 BD(1)C5-C6 1235, 1236 1.977110098 - -0.715078538
14 BD(2)C5-C6 1237, 1238 1.684055804 - -0.265057550
15 BD(1)C5-O10 1239, 1240 1.989716206 - -0.896662348
16 BD(1)C6-C7 1241, 1242 1.972685218 - -0.695421875
17 BD(1)C6-H9 1243, 1244 1.976345608 - -0.527413673
18 BD(1)C7-H8 1245, 1246 1.978490692 - -0.513628047
19 BD(1)O10-C11 1247, 1248 1.990604219 - -0.855250358
20 BD(1)C11-C12 1249, 1250 1.980082158 - -0.676337766
21 BD(1)C11-H16 1251, 1252 1.972055700 - -0.546984723
22 BD(1)C11-H17 1253, 1254 1.972055700 - -0.546984723
23 BD(1)C12-O13 1255, 1256 1.995665020 - -0.948196036
24 BD(1)C12-O15 1257, 1258 1.997072064 - -1.123315181
25 BD(2)C12-O15 1259, 1260 1.992471580 - -0.408516704
26 BD(1)O13-H14 1261, 1262 1.986718081 - -0.773579625
27 CR(1)C1 1263 1.999299791 - -10.024859504
28 CR(1)C2 1264 1.999027760 - -10.033971193
29 CR(1)C3 1265 1.999053686 - -10.026313036
30 CR(1)C4 1266 1.999048276 - -10.025567871
31 CR(1)C5 1267 1.998753844 - -10.104840123
32 CR(1)C6 1268 1.999041606 - -10.031566001
33 CR(1)C7 1269 1.999054399 - -10.027344499
34 CR(1)O10 1270 1.999692843 - -18.961534050
35 CR(1)C11 1271 1.999087631 - -10.134586836
36 CR(1)C12 1272 1.999498104 - -10.210908371
37 CR(1)O13 1273 1.999748249 - -18.978672988
38 CR(1)O15 1274 1.999720712 - -18.858535214
39 LP(1)O10 1275 1.960906524 - -0.555216911
40 LP(2)O10 1276 1.852901656 - -0.325260625
41 LP(1)O13 1277 1.978048999 - -0.651760153
42 LP(2)O13 1278 1.834877187 - -0.359707286
43 LP(1)O15 1279 1.979958244 - -0.716780535
44 LP(2)O15 1280 1.838043040 - -0.283144073
45 RY*(1)C1 1281 0.003335346 - 0.714199398
46 RY*(2)C1 1282 0.000865081 - 1.024961761
47 RY*(3)C1 1283 0.000389787 - 1.446016076
48 RY*(4)C1 1284 0.000298906 - 1.522724337
49 RY*(5)C1 1285 0.000253176 - 0.897679293
50 RY*(6)C1 1286 0.000102469 - 1.991013882
51 RY*(7)C1 1287 0.000069508 - 1.234140146
52 RY*(8)C1 1288 0.000036474 - 0.920153306
53 RY*(9)C1 1289 0.000016495 - 1.081749831
54 RY*(10)C1 1290 0.000000902 - 22.860024468
55 RY*(11)C1 1291 0.000000289 - 1.163270025
56 RY*(12)C1 1292 0.000000008 - 3.207387779
57 RY*(13)C1 1293 0.000006636 - 1.132300862
58 RY*(14)C1 1294 0.000003083 - 3.048999778
59 RY*(15)C1 1295 0.000004982 - 1.712014617
60 RY*(16)C1 1296 0.000000141 - 2.437353764
61 RY*(17)C1 1297 0.000006075 - 0.919218748
62 RY*(18)C1 1298 0.000000019 - 2.957393229
63 RY*(19)C1 1299 0.000002370 - 2.845186262
64 RY*(20)C1 1300 0.000008319 - 3.084281131
65 RY*(21)C1 1301 0.000003966 - 1.352036153
66 RY*(22)C1 1302 0.000002150 - 3.221801043
67 RY*(1)C2 1303 0.006450159 - 1.360471432
68 RY*(2)C2 1304 0.002959030 - 1.185976599
69 RY*(3)C2 1305 0.001610194 - 0.831714899
70 RY*(4)C2 1306 0.001181894 - 2.411404200
71 RY*(5)C2 1307 0.000838034 - 2.098265571
72 RY*(6)C2 1308 0.000444794 - 1.144493244
73 RY*(7)C2 1309 0.000403394 - 3.130878565
74 RY*(8)C2 1310 0.000188745 - 2.071207261
75 RY*(9)C2 1311 0.000152286 - 1.725908799
76 RY*(10)C2 1312 0.000108097 - 4.225295757
77 RY*(11)C2 1313 0.000077902 - 2.358121773
78 RY*(12)C2 1314 0.000066762 - 2.667188836
79 RY*(13)C2 1315 0.000031649 - 3.301076746
80 RY*(14)C2 1316 0.000022368 - 3.108779369
81 RY*(15)C2 1317 0.000026562 - 1.716000421
82 RY*(16)C2 1318 0.000003740 - 0.699416901
83 RY*(17)C2 1319 0.000000044 - 2.676573224
84 RY*(18)C2 1320 0.000001207 - 2.152565052
85 RY*(19)C2 1321 0.000003032 - 1.564090864
86 RY*(20)C2 1322 0.000000924 - 19.027737590
87 RY*(21)C2 1323 0.000000141 - 1.402107211
88 RY*(22)C2 1324 0.000001150 - 3.375587100
89 RY*(1)C3 1325 0.006030693 - 1.296477456
90 RY*(2)C3 1326 0.002080724 - 1.156673660
91 RY*(3)C3 1327 0.000847684 - 0.810137873
92 RY*(4)C3 1328 0.000746176 - 1.915135459
93 RY*(5)C3 1329 0.000441338 - 2.050677028
94 RY*(6)C3 1330 0.000410005 - 1.999849207
95 RY*(7)C3 1331 0.000203417 - 1.989173104
96 RY*(8)C3 1332 0.000153260 - 2.872128534
97 RY*(9)C3 1333 0.000091610 - 1.693007226
98 RY*(10)C3 1334 0.000085328 - 1.652823730
99 RY*(11)C3 1335 0.000063084 - 2.225654512
100 RY*(12)C3 1336 0.000037109 - 3.226839621
101 RY*(13)C3 1337 0.000010433 - 2.111524264
102 RY*(14)C3 1338 0.000010561 - 2.191181693
103 RY*(15)C3 1339 0.000018853 - 3.623052438
104 RY*(16)C3 1340 0.000004282 - 1.132818144
105 RY*(17)C3 1341 0.000005540 - 2.366163779
106 RY*(18)C3 1342 0.000000737 - 3.326609955
107 RY*(19)C3 1343 0.000003112 - 0.612180912
108 RY*(20)C3 1344 0.000001240 - 2.875600385
109 RY*(21)C3 1345 0.000002519 - 18.421780594
110 RY*(22)C3 1346 0.000001933 - 3.401518271
111 RY*(1)C4 1347 0.006062426 - 1.335601569
112 RY*(2)C4 1348 0.002793855 - 1.164721645
113 RY*(3)C4 1349 0.000890790 - 0.634274161
114 RY*(4)C4 1350 0.000832763 - 2.048902852
115 RY*(5)C4 1351 0.000379415 - 2.423613860
116 RY*(6)C4 1352 0.000374573 - 2.136434922
117 RY*(7)C4 1353 0.000191024 - 2.340803289
118 RY*(8)C4 1354 0.000122248 - 0.935306661
119 RY*(9)C4 1355 0.000110871 - 2.123974151
120 RY*(10)C4 1356 0.000082404 - 1.695655944
121 RY*(11)C4 1357 0.000043694 - 3.419822866
122 RY*(12)C4 1358 0.000022013 - 2.883676631
123 RY*(13)C4 1359 0.000014353 - 3.094122629
124 RY*(14)C4 1360 0.000009479 - 1.919385753
125 RY*(15)C4 1361 0.000012143 - 2.419656121
126 RY*(16)C4 1362 0.000010332 - 1.273315454
127 RY*(17)C4 1363 0.000007296 - 2.612506770
128 RY*(18)C4 1364 0.000005655 - 1.680846769
129 RY*(19)C4 1365 0.000004411 - 2.661953286
130 RY*(20)C4 1366 0.000002118 - 17.983124270
131 RY*(21)C4 1367 0.000005346 - 2.859163864
132 RY*(22)C4 1368 0.000001505 - 3.300601902
133 RY*(1)C5 1369 0.006625687 - 1.324926626
134 RY*(2)C5 1370 0.003893996 - 1.596461283
135 RY*(3)C5 1371 0.001460504 - 1.844956843
136 RY*(4)C5 1372 0.001457184 - 1.879258426
137 RY*(5)C5 1373 0.000725428 - 2.792005264
138 RY*(6)C5 1374 0.000612337 - 3.031206113
139 RY*(7)C5 1375 0.000521170 - 2.603652229
140 RY*(8)C5 1376 0.000428352 - 1.119494664
141 RY*(9)C5 1377 0.000258789 - 1.776523170
142 RY*(10)C5 1378 0.000104877 - 2.500097173
143 RY*(11)C5 1379 0.000111069 - 3.800670461
144 RY*(12)C5 1380 0.000096616 - 1.502949136
145 RY*(13)C5 1381 0.000075935 - 2.325377378
146 RY*(14)C5 1382 0.000034254 - 3.212469603
147 RY*(15)C5 1383 0.000037381 - 2.139701611
148 RY*(16)C5 1384 0.000014516 - 4.928024844
149 RY*(17)C5 1385 0.000017846 - 4.287710806
150 RY*(18)C5 1386 0.000004593 - 12.378850268
151 RY*(19)C5 1387 0.000003347 - 2.827012122
152 RY*(20)C5 1388 0.000000179 - 1.583146702
153 RY*(21)C5 1389 0.000000370 - 1.477499776
154 RY*(22)C5 1390 0.000002304 - 3.584080608
155 RY*(1)C6 1391 0.004962657 - 1.330434991
156 RY*(2)C6 1392 0.001713131 - 1.652927024
157 RY*(3)C6 1393 0.001353090 - 0.392222911
158 RY*(4)C6 1394 0.000718795 - 2.007427974
159 RY*(5)C6 1395 0.000543091 - 2.121167392
160 RY*(6)C6 1396 0.000367207 - 1.484625959
161 RY*(7)C6 1397 0.000244291 - 1.714568654
162 RY*(8)C6 1398 0.000192461 - 0.689604197
163 RY*(9)C6 1399 0.000152820 - 1.439099898
164 RY*(10)C6 1400 0.000085749 - 3.010769235
165 RY*(11)C6 1401 0.000058655 - 3.435280202
166 RY*(12)C6 1402 0.000068119 - 2.094098460
167 RY*(13)C6 1403 0.000028374 - 3.032074994
168 RY*(14)C6 1404 0.000033137 - 3.823718461
169 RY*(15)C6 1405 0.000003994 - 17.454342550
170 RY*(16)C6 1406 0.000008585 - 2.261744595
171 RY*(17)C6 1407 0.000009980 - 1.000663370
172 RY*(18)C6 1408 0.000003500 - 3.215885786
173 RY*(19)C6 1409 0.000013484 - 2.906044002
174 RY*(20)C6 1410 0.000009366 - 2.065764552
175 RY*(21)C6 1411 0.000002000 - 2.832595382
176 RY*(22)C6 1412 0.000002322 - 3.570429612
177 RY*(1)C7 1413 0.006088483 - 1.291806646
178 RY*(2)C7 1414 0.002232723 - 1.104529652
179 RY*(3)C7 1415 0.000848121 - 0.483389661
180 RY*(4)C7 1416 0.000767658 - 2.221320126
181 RY*(5)C7 1417 0.000465641 - 2.820695118
182 RY*(6)C7 1418 0.000444274 - 1.481827411
183 RY*(7)C7 1419 0.000274325 - 2.390437925
184 RY*(8)C7 1420 0.000149391 - 2.422381584
185 RY*(9)C7 1421 0.000093950 - 0.931995214
186 RY*(10)C7 1422 0.000079901 - 1.138008724
187 RY*(11)C7 1423 0.000062324 - 1.792118961
188 RY*(12)C7 1424 0.000038020 - 3.158425454
189 RY*(13)C7 1425 0.000017229 - 3.541809708
190 RY*(14)C7 1426 0.000025231 - 3.080687016
191 RY*(15)C7 1427 0.000003064 - 0.449485577
192 RY*(16)C7 1428 0.000002761 - 3.207086518
193 RY*(17)C7 1429 0.000011451 - 2.359247412
194 RY*(18)C7 1430 0.000004941 - 1.688016988
195 RY*(19)C7 1431 0.000003254 - 2.883900911
196 RY*(20)C7 1432 0.000003043 - 2.767381201
197 RY*(21)C7 1433 0.000002644 - 18.234457659
198 RY*(22)C7 1434 0.000001391 - 3.423177150
199 RY*(1)H8 1435 0.000748426 - 1.272876715
200 RY*(2)H8 1436 0.000195979 - 1.937277684
201 RY*(3)H8 1437 0.000154475 - 2.115569366
202 RY*(4)H8 1438 0.000043919 - 2.617486670
203 RY*(5)H8 1439 0.000035989 - 2.616930348
204 RY*(1)H9 1440 0.000884774 - 1.214521216
205 RY*(2)H9 1441 0.000250532 - 1.955242211
206 RY*(3)H9 1442 0.000152836 - 1.920204209
207 RY*(4)H9 1443 0.000056700 - 2.788106775
208 RY*(5)H9 1444 0.000033752 - 2.632502757
209 RY*(1)O10 1445 0.005008121 - 0.705938768
210 RY*(2)O10 1446 0.003660884 - 0.843233806
211 RY*(3)O10 1447 0.001519877 - 1.097100995
212 RY*(4)O10 1448 0.000937429 - 1.070384451
213 RY*(5)O10 1449 0.000434256 - 1.762743048
214 RY*(6)O10 1450 0.000176858 - 1.832223702
215 RY*(7)O10 1451 0.000180899 - 2.197923933
216 RY*(8)O10 1452 0.000137871 - 1.942693874
217 RY*(9)O10 1453 0.000119724 - 3.535511593
218 RY*(10)O10 1454 0.000090223 - 2.657763824
219 RY*(11)O10 1455 0.000027849 - 4.667351862
220 RY*(12)O10 1456 0.000032598 - 5.334244823
221 RY*(13)O10 1457 0.000027127 - 1.882185855
222 RY*(14)O10 1458 0.000006121 - 6.344211841
223 RY*(15)O10 1459 0.000006510 - 4.155345928
224 RY*(16)O10 1460 0.000011904 - 1.822080918
225 RY*(17)O10 1461 0.000000168 - 49.196153882
226 RY*(18)O10 1462 0.000000555 - 4.790188525
227 RY*(19)O10 1463 0.000000644 - 6.667948057
228 RY*(20)O10 1464 0.000001779 - 6.331063897
229 RY*(21)O10 1465 0.000009131 - 1.441524353
230 RY*(22)O10 1466 0.000000281 - 6.818160191
231 RY*(1)C11 1467 0.004248106 - 1.124967835
232 RY*(2)C11 1468 0.002570309 - 1.147072352
233 RY*(3)C11 1469 0.002272089 - 1.107793750
234 RY*(4)C11 1470 0.002023438 - 1.316840204
235 RY*(5)C11 1471 0.000602969 - 0.711892744
236 RY*(6)C11 1472 0.000583045 - 1.349003256
237 RY*(7)C11 1473 0.000466333 - 1.650826216
238 RY*(8)C11 1474 0.000329177 - 0.861726912
239 RY*(9)C11 1475 0.000188221 - 1.174741930
240 RY*(10)C11 1476 0.000135486 - 2.425929365
241 RY*(11)C11 1477 0.000123488 - 2.194784200
242 RY*(12)C11 1478 0.000050957 - 3.549105595
243 RY*(13)C11 1479 0.000053456 - 2.120447288
244 RY*(14)C11 1480 0.000024725 - 3.417341649
245 RY*(15)C11 1481 0.000021049 - 2.509708272
246 RY*(16)C11 1482 0.000011841 - 2.931506571
247 RY*(17)C11 1483 0.000005970 - 2.722817934
248 RY*(18)C11 1484 0.000000316 - 21.259399089
249 RY*(19)C11 1485 0.000006831 - 1.318765329
250 RY*(20)C11 1486 0.000003418 - 2.637449826
251 RY*(21)C11 1487 0.000002336 - 1.819925899
252 RY*(22)C11 1488 0.000002839 - 3.175503678
253 RY*(1)C12 1489 0.017753648 - 1.129297128
254 RY*(2)C12 1490 0.007138559 - 1.523022150
255 RY*(3)C12 1491 0.002232264 - 2.058770455
256 RY*(4)C12 1492 0.002144719 - 2.517317924
257 RY*(5)C12 1493 0.000975139 - 2.276698523
258 RY*(6)C12 1494 0.000898212 - 1.400451488
259 RY*(7)C12 1495 0.000618129 - 1.499902024
260 RY*(8)C12 1496 0.000122112 - 2.068400283
261 RY*(9)C12 1497 0.000076031 - 10.825375343
262 RY*(10)C12 1498 0.000018438 - 0.849709751
263 RY*(11)C12 1499 0.000017324 - 1.754847115
264 RY*(12)C12 1500 0.000003933 - 2.242538080
265 RY*(13)C12 1501 0.000008555 - 8.665811778
266 RY*(14)C12 1502 0.000004686 - 3.141843447
267 RY*(15)C12 1503 0.000007096 - 1.553399858
268 RY*(16)C12 1504 0.000002002 - 2.641684270
269 RY*(17)C12 1505 0.000008343 - 2.082481926
270 RY*(18)C12 1506 0.000003901 - 2.573086621
271 RY*(19)C12 1507 0.000003058 - 1.578553481
272 RY*(20)C12 1508 0.000003133 - 2.664607156
273 RY*(21)C12 1509 0.000001759 - 7.432380753
274 RY*(22)C12 1510 0.000005539 - 2.145889615
275 RY*(1)O13 1511 0.002380581 - 0.903182735
276 RY*(2)O13 1512 0.000969209 - 0.858607578
277 RY*(3)O13 1513 0.000737860 - 1.313784352
278 RY*(4)O13 1514 0.000211848 - 1.353252178
279 RY*(5)O13 1515 0.000196177 - 1.476976703
280 RY*(6)O13 1516 0.000119176 - 1.673653167
281 RY*(7)O13 1517 0.000043401 - 1.597510054
282 RY*(8)O13 1518 0.000024058 - 1.177739866
283 RY*(9)O13 1519 0.000017767 - 1.072607307
284 RY*(10)O13 1520 0.000004658 - 2.440378714
285 RY*(11)O13 1521 0.000002131 - 5.068076148
286 RY*(12)O13 1522 0.000000102 - 4.857978652
287 RY*(13)O13 1523 0.000000037 - 49.124803948
288 RY*(14)O13 1524 0.000002574 - 6.470688509
289 RY*(15)O13 1525 0.000006570 - 1.549759381
290 RY*(16)O13 1526 0.000000022 - 6.517148758
291 RY*(17)O13 1527 0.000002273 - 1.276222009
292 RY*(18)O13 1528 0.000000020 - 6.406838239
293 RY*(19)O13 1529 0.000002488 - 4.958759128
294 RY*(20)O13 1530 0.000000414 - 6.756363789
295 RY*(21)O13 1531 0.000009548 - 1.735782782
296 RY*(22)O13 1532 0.000000171 - 6.800777199
297 RY*(1)H14 1533 0.001649013 - 1.273980965
298 RY*(2)H14 1534 0.000618900 - 1.870196396
299 RY*(3)H14 1535 0.000505507 - 1.674477604
300 RY*(4)H14 1536 0.000265550 - 2.084677761
301 RY*(5)H14 1537 0.000010229 - 2.622877776
302 RY*(1)O15 1538 0.004580586 - 0.969625068
303 RY*(2)O15 1539 0.000900603 - 0.994643547
304 RY*(3)O15 1540 0.000375787 - 1.551940653
305 RY*(4)O15 1541 0.000182683 - 0.790777628
306 RY*(5)O15 1542 0.000187320 - 1.154224997
307 RY*(6)O15 1543 0.000122201 - 1.870323692
308 RY*(7)O15 1544 0.000099007 - 2.651740167
309 RY*(8)O15 1545 0.000058363 - 2.000264355
310 RY*(9)O15 1546 0.000026542 - 1.907942911
311 RY*(10)O15 1547 0.000026462 - 1.890219651
312 RY*(11)O15 1548 0.000000018 - 49.509032823
313 RY*(12)O15 1549 0.000000064 - 4.971888771
314 RY*(13)O15 1550 0.000007364 - 2.115450616
315 RY*(14)O15 1551 0.000000836 - 6.616081296
316 RY*(15)O15 1552 0.000002448 - 1.510416181
317 RY*(16)O15 1553 0.000002949 - 6.173851937
318 RY*(17)O15 1554 0.000000499 - 4.930774778
319 RY*(18)O15 1555 0.000000146 - 6.407830732
320 RY*(19)O15 1556 0.000005782 - 3.082069996
321 RY*(20)O15 1557 0.000002249 - 6.570245137
322 RY*(21)O15 1558 0.000005606 - 1.576100713
323 RY*(22)O15 1559 0.000000323 - 6.751074580
324 RY*(1)H16 1560 0.001797504 - 0.653792697
325 RY*(2)H16 1561 0.000211448 - 2.200849557
326 RY*(3)H16 1562 0.000115551 - 2.205982455
327 RY*(4)H16 1563 0.000081722 - 2.061693132
328 RY*(5)H16 1564 0.000062340 - 2.974384736
329 RY*(1)H17 1565 0.001797504 - 0.653792697
330 RY*(2)H17 1566 0.000211448 - 2.200849557
331 RY*(3)H17 1567 0.000115551 - 2.205982455
332 RY*(4)H17 1568 0.000081722 - 2.061693132
333 RY*(5)H17 1569 0.000062340 - 2.974384736
334 RY*(1)H18 1570 0.000855506 - 1.453630000
335 RY*(2)H18 1571 0.000208003 - 1.961880914
336 RY*(3)H18 1572 0.000146071 - 1.871718755
337 RY*(4)H18 1573 0.000038887 - 2.606027021
338 RY*(5)H18 1574 0.000047727 - 2.691915678
339 RY*(1)H19 1575 0.000608053 - 1.275253803
340 RY*(2)H19 1576 0.000191537 - 1.937868245
341 RY*(3)H19 1577 0.000154306 - 2.104632626
342 RY*(4)H19 1578 0.000052304 - 2.602667370
343 RY*(5)H19 1579 0.000041645 - 2.628832677
344 RY*(1)H20 1580 0.000765897 - 0.870274325
345 RY*(2)H20 1581 0.000107884 - 2.124965018
346 RY*(3)H20 1582 0.000099195 - 1.932913365
347 RY*(4)H20 1583 0.000069789 - 2.288182147
348 RY*(5)H20 1584 0.000023804 - 2.487101498
349 RY*(1)H21 1585 0.000811579 - 0.718185329
350 RY*(2)H21 1586 0.000136999 - 2.027874430
351 RY*(3)H21 1587 0.000097296 - 1.987293647
352 RY*(4)H21 1588 0.000060033 - 2.197302918
353 RY*(5)H21 1589 0.000042396 - 2.783600897
354 RY*(1)H22 1590 0.000811579 - 0.718185329
355 RY*(2)H22 1591 0.000136999 - 2.027874430
356 RY*(3)H22 1592 0.000097296 - 1.987293647
357 RY*(4)H22 1593 0.000060033 - 2.197302918
358 RY*(5)H22 1594 0.000042396 - 2.783600897
359 BD*(1)C1-C2 0.016287448 - 0.417103910
360 BD*(1)C1-H20 0.004012762 - 0.397876143
361 BD*(1)C1-H21 0.009555099 - 0.393090499
362 BD*(1)C1-H22 0.009555099 - 0.393090499
363 BD*(1)C2-C3 0.024611280 - 0.571045219
364 BD*(1)C2-C7 0.023163765 - 0.588938624
365 BD*(2)C2-C7 0.337333835 - 0.039220632
366 BD*(1)C3-C4 0.012829727 - 0.586718100
367 BD*(2)C3-C4 0.309330578 - 0.033560377
368 BD*(1)C3-H19 0.014231248 - 0.432832379
369 BD*(1)C4-C5 0.022856145 - 0.558405717
370 BD*(1)C4-H18 0.012777086 - 0.433830725
371 BD*(1)C5-C6 0.028733313 - 0.562149756
372 BD*(2)C5-C6 0.387189259 - 0.021951146
373 BD*(1)C5-O10 0.030766227 - 0.346266201
374 BD*(1)C6-C7 0.014437578 - 0.567344455
375 BD*(1)C6-H9 0.013802536 - 0.427928161
376 BD*(1)C7-H8 0.014589670 - 0.431238684
377 BD*(1)O10-C11 0.014915292 - 0.288765863
378 BD*(1)C11-C12 0.074445426 - 0.343046175
379 BD*(1)C11-H16 0.025555857 - 0.351592615
380 BD*(1)C11-H17 0.025555857 - 0.351592615
381 BD*(1)C12-O13 0.102879217 - 0.318956760
382 BD*(1)C12-O15 0.020421817 - 0.623476600
383 BD*(2)C12-O15 0.200840654 - -0.010882512
384 BD*(1)O13-H14 0.009770370 - 0.367581627

Quote

THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL