WebMO Job Summary

146449: C9H14N(+1) N,N,N-trimethylbenzenaminium Cs, 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 C9H14N(1+)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -406.0080604 Hartree
Dipole Moment 4.2970 Debye
Server class (147434)
CPU time 273.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.6189133 0.08735754453
b 0.9725764 0.03244165669
c 0.8341140 0.02782304817

Partial Charges

Atom Symbol Charge
1 N -0.267776  
2 C 0.360260  
3 C -0.021461  
4 C -0.278600  
5 C 0.043008  
6 C -0.225605  
7 C -0.236416  
8 H 0.116533  
9 H 0.122830  
10 H 0.124798  
11 H 0.122866  
12 H 0.111164  
13 C -0.196732  
14 H 0.194470  
15 H 0.184310  
16 H 0.186039  
17 C -0.196732  
18 H 0.194470  
19 H 0.186039  
20 H 0.184310  
21 C -0.290169  
22 H 0.191750  
23 H 0.191750  
24 H 0.198895  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.61366
2 - 2 - -10.3849
3 - 2 - -10.38391
4 - 2 - -10.38347
5 - 2 - -10.38346
6 - 2 - -10.33469
7 - 2 - -10.33462
8 - 2 - -10.32221
9 - 2 - -10.32137
10 - 2 - -10.31713
11 - 2 - -1.18398
12 - 2 - -1.01564
13 - 2 - -0.92388
14 - 2 - -0.9153
15 - 2 - -0.91314
16 - 2 - -0.8971
17 - 2 - -0.83168
18 - 2 - -0.76574
19 - 2 - -0.75405
20 - 2 - -0.71275
21 - 2 - -0.68072
22 - 2 - -0.6763
23 - 2 - -0.646
24 - 2 - -0.61668
25 - 2 - -0.60681
26 - 2 - -0.60639
27 - 2 - -0.59213
28 - 2 - -0.58118
29 - 2 - -0.57138
30 - 2 - -0.56882
31 - 2 - -0.56813
32 - 2 - -0.56073
33 - 2 - -0.52398
34 - 2 - -0.51003
35 - 2 - -0.50053
36 - 2 - -0.41257
37 - 2 - -0.40925
38 - 0 - -0.17132
39 - 0 - -0.16509
40 - 0 - -0.1396
41 - 0 - -0.1185
42 - 0 - -0.10876
43 - 0 - -0.10412
44 - 0 - -0.10063
45 - 0 - -0.09648
46 - 0 - -0.0869
47 - 0 - -0.08592
48 - 0 - -0.07518
49 - 0 - -0.06365
50 - 0 - -0.06104
51 - 0 - -0.05571
52 - 0 - -0.04917
53 - 0 - -0.03522
54 - 0 - -0.0291
55 - 0 - -0.02828
56 - 0 - -0.02538
57 - 0 - -0.01889
58 - 0 - -0.01654
59 - 0 - -0.00974
60 - 0 - -0.00714
61 - 0 - 0.00011
62 - 0 - 0.0038
63 - 0 - 0.00489
64 - 0 - 0.00798
65 - 0 - 0.01623
66 - 0 - 0.02101
67 - 0 - 0.02914
68 - 0 - 0.03393
69 - 0 - 0.03478
70 - 0 - 0.03646
71 - 0 - 0.04855
72 - 0 - 0.05133
73 - 0 - 0.05751
74 - 0 - 0.06105
75 - 0 - 0.07205
76 - 0 - 0.07974
77 - 0 - 0.08186
78 - 0 - 0.08734
79 - 0 - 0.08756
80 - 0 - 0.09025
81 - 0 - 0.09971
82 - 0 - 0.10821
83 - 0 - 0.11187
84 - 0 - 0.11669
85 - 0 - 0.11676
86 - 0 - 0.11992
87 - 0 - 0.12642
88 - 0 - 0.13147
89 - 0 - 0.13299
90 - 0 - 0.14156
91 - 0 - 0.15225
92 - 0 - 0.16157
93 - 0 - 0.16488
94 - 0 - 0.17925
95 - 0 - 0.17978
96 - 0 - 0.18805
97 - 0 - 0.19472
98 - 0 - 0.19923
99 - 0 - 0.20226
100 - 0 - 0.21096
101 - 0 - 0.22444
102 - 0 - 0.22501
103 - 0 - 0.26129
104 - 0 - 0.28833
105 - 0 - 0.29868
106 - 0 - 0.30447
107 - 0 - 0.33161
108 - 0 - 0.33842
109 - 0 - 0.3519
110 - 0 - 0.35389
111 - 0 - 0.37058
112 - 0 - 0.37079
113 - 0 - 0.37983
114 - 0 - 0.38388
115 - 0 - 0.39001
116 - 0 - 0.39728
117 - 0 - 0.40112
118 - 0 - 0.40486
119 - 0 - 0.4149
120 - 0 - 0.41869
121 - 0 - 0.42958
122 - 0 - 0.44626
123 - 0 - 0.45226
124 - 0 - 0.46654
125 - 0 - 0.4685
126 - 0 - 0.47344
127 - 0 - 0.47498
128 - 0 - 0.48679
129 - 0 - 0.49021
130 - 0 - 0.49443
131 - 0 - 0.49741
132 - 0 - 0.51567
133 - 0 - 0.51778
134 - 0 - 0.52763
135 - 0 - 0.53316
136 - 0 - 0.54332
137 - 0 - 0.55284
138 - 0 - 0.55674
139 - 0 - 0.56317
140 - 0 - 0.57528
141 - 0 - 0.58491
142 - 0 - 0.59375
143 - 0 - 0.60087
144 - 0 - 0.61329
145 - 0 - 0.619
146 - 0 - 0.63727
147 - 0 - 0.6409
148 - 0 - 0.66403
149 - 0 - 0.66824
150 - 0 - 0.67329
151 - 0 - 0.67474
152 - 0 - 0.68763
153 - 0 - 0.68995
154 - 0 - 0.69829
155 - 0 - 0.70235
156 - 0 - 0.71592
157 - 0 - 0.7222
158 - 0 - 0.74733
159 - 0 - 0.7517
160 - 0 - 0.76548
161 - 0 - 0.78216
162 - 0 - 0.80506
163 - 0 - 0.84643
164 - 0 - 0.88255
165 - 0 - 0.88312
166 - 0 - 0.89308
167 - 0 - 0.94063
168 - 0 - 0.95277
169 - 0 - 0.96626
170 - 0 - 0.99509
171 - 0 - 0.99524
172 - 0 - 1.01116
173 - 0 - 1.01447
174 - 0 - 1.01743
175 - 0 - 1.05186
176 - 0 - 1.06774
177 - 0 - 1.06945
178 - 0 - 1.09105
179 - 0 - 1.11102
180 - 0 - 1.12964
181 - 0 - 1.13724
182 - 0 - 1.14868
183 - 0 - 1.15787
184 - 0 - 1.16698
185 - 0 - 1.19221
186 - 0 - 1.19996
187 - 0 - 1.20787
188 - 0 - 1.21942
189 - 0 - 1.23244
190 - 0 - 1.23827
191 - 0 - 1.26258
192 - 0 - 1.29045
193 - 0 - 1.29772
194 - 0 - 1.30335
195 - 0 - 1.31524
196 - 0 - 1.31718
197 - 0 - 1.34172
198 - 0 - 1.35832
199 - 0 - 1.39561
200 - 0 - 1.41904
201 - 0 - 1.43864
202 - 0 - 1.45363
203 - 0 - 1.46872
204 - 0 - 1.49907
205 - 0 - 1.54754
206 - 0 - 1.54984
207 - 0 - 1.55995
208 - 0 - 1.5708
209 - 0 - 1.61544
210 - 0 - 1.63823
211 - 0 - 1.6612
212 - 0 - 1.68035
213 - 0 - 1.68066
214 - 0 - 1.73515
215 - 0 - 1.7541
216 - 0 - 1.76203
217 - 0 - 1.77362
218 - 0 - 1.80421
219 - 0 - 1.81303
220 - 0 - 1.82386
221 - 0 - 1.82814
222 - 0 - 1.84961
223 - 0 - 1.86415
224 - 0 - 1.92291
225 - 0 - 2.01269
226 - 0 - 2.03078
227 - 0 - 2.05027
228 - 0 - 2.05755
229 - 0 - 2.10524
230 - 0 - 2.11432
231 - 0 - 2.11572
232 - 0 - 2.12518
233 - 0 - 2.14914
234 - 0 - 2.19466
235 - 0 - 2.20328
236 - 0 - 2.21298
237 - 0 - 2.22622
238 - 0 - 2.22955
239 - 0 - 2.24079
240 - 0 - 2.24792
241 - 0 - 2.26434
242 - 0 - 2.26839
243 - 0 - 2.28951
244 - 0 - 2.30564
245 - 0 - 2.42613
246 - 0 - 2.46978
247 - 0 - 2.4865
248 - 0 - 2.51467
249 - 0 - 2.5229
250 - 0 - 2.52977
251 - 0 - 2.5373
252 - 0 - 2.56281
253 - 0 - 2.58337
254 - 0 - 2.60484
255 - 0 - 2.62123
256 - 0 - 2.63282
257 - 0 - 2.64064
258 - 0 - 2.65998
259 - 0 - 2.6932
260 - 0 - 2.70255
261 - 0 - 2.70409
262 - 0 - 2.72878
263 - 0 - 2.76399
264 - 0 - 2.77214
265 - 0 - 2.83461
266 - 0 - 2.84536
267 - 0 - 2.86906
268 - 0 - 2.89335
269 - 0 - 2.93665
270 - 0 - 2.94462
271 - 0 - 2.96
272 - 0 - 2.96145
273 - 0 - 3.019
274 - 0 - 3.03922
275 - 0 - 3.0399
276 - 0 - 3.05646
277 - 0 - 3.06562
278 - 0 - 3.0814
279 - 0 - 3.1054
280 - 0 - 3.1199
281 - 0 - 3.15171
282 - 0 - 3.15341
283 - 0 - 3.16954
284 - 0 - 3.18218
285 - 0 - 3.18441
286 - 0 - 3.18988
287 - 0 - 3.19675
288 - 0 - 3.23709
289 - 0 - 3.24519
290 - 0 - 3.28174
291 - 0 - 3.29834
292 - 0 - 3.31035
293 - 0 - 3.32532
294 - 0 - 3.37118
295 - 0 - 3.3735
296 - 0 - 3.41439
297 - 0 - 3.41793
298 - 0 - 3.42218
299 - 0 - 3.42716
300 - 0 - 3.45173
301 - 0 - 3.45873
302 - 0 - 3.47737
303 - 0 - 3.48491
304 - 0 - 3.49979
305 - 0 - 3.51638
306 - 0 - 3.55414
307 - 0 - 3.56263
308 - 0 - 3.58006
309 - 0 - 3.587
310 - 0 - 3.58949
311 - 0 - 3.61884
312 - 0 - 3.62421
313 - 0 - 3.64682
314 - 0 - 3.66362
315 - 0 - 3.71219
316 - 0 - 3.72177
317 - 0 - 3.75537
318 - 0 - 3.77412
319 - 0 - 3.7963
320 - 0 - 3.80775
321 - 0 - 3.82849
322 - 0 - 3.84062
323 - 0 - 3.96857
324 - 0 - 4.01926
325 - 0 - 4.03615
326 - 0 - 4.05164
327 - 0 - 4.05634
328 - 0 - 4.06466
329 - 0 - 4.09255
330 - 0 - 4.10664
331 - 0 - 4.25638
332 - 0 - 4.40022
333 - 0 - 4.48154
334 - 0 - 4.57638
335 - 0 - 4.58227
336 - 0 - 4.62326
337 - 0 - 4.69286
338 - 0 - 4.84814
339 - 0 - 5.09711
340 - 0 - 5.14768
341 - 0 - 5.24425
342 - 0 - 5.28304
343 - 0 - 5.37748
344 - 0 - 5.4446
345 - 0 - 23.55216
346 - 0 - 23.77914
347 - 0 - 23.85084
348 - 0 - 23.86874
349 - 0 - 23.8748
350 - 0 - 23.92195
351 - 0 - 23.96246
352 - 0 - 23.98782
353 - 0 - 24.00738
354 - 0 - 35.36759
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 N -0.34184  
2 C 0.13544  
3 C -0.22794  
4 C -0.16177  
5 C -0.16382  
6 C -0.16119  
7 C -0.22742  
8 H 0.22656  
9 H 0.23040  
10 H 0.23134  
11 H 0.23067  
12 H 0.21952  
13 C -0.33557  
14 H 0.23012  
15 H 0.22388  
16 H 0.22018  
17 C -0.33557  
18 H 0.23012  
19 H 0.22018  
20 H 0.22388  
21 C -0.34951  
22 H 0.22839  
23 H 0.22839  
24 H 0.22554  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 N1 Cor(1S) 1.999457932 - -14.444267268
2 N1 Val(2S) 1.256736448 - -0.801828757
3 N1 Ryd(3S) 0.000281668 - 1.045409881
4 N1 Ryd(4S) 0.000109457 - 2.485833460
5 N1 Ryd(5S) 0.000002991 - 33.832037315
6 N1 Val(2p) 1.354908981 - -0.492390746
7 N1 Ryd(4p) 0.002496657 - 1.019196358
8 N1 Ryd(3p) 0.000296808 - 0.611505209
9 N1 Ryd(5p) 0.000048038 - 3.505885459
10 N1 Val(2p) 1.366200098 - -0.489206776
11 N1 Ryd(4p) 0.000738472 - 0.915595538
12 N1 Ryd(3p) 0.000517010 - 0.527419343
13 N1 Ryd(5p) 0.000064842 - 3.418694415
14 N1 Val(2p) 1.352662981 - -0.493620599
15 N1 Ryd(4p) 0.000568224 - 0.826943729
16 N1 Ryd(3p) 0.000245941 - 0.586239744
17 N1 Ryd(5p) 0.000032505 - 3.495943050
18 N1 Ryd(3d) 0.000661026 - 1.572387515
19 N1 Ryd(4d) 0.000138952 - 4.719525724
20 N1 Ryd(3d) 0.000713080 - 1.524755385
21 N1 Ryd(4d) 0.000120230 - 4.674522050
22 N1 Ryd(3d) 0.001594521 - 1.603776023
23 N1 Ryd(4d) 0.000068019 - 4.775510435
24 N1 Ryd(3d) 0.001634416 - 1.693905412
25 N1 Ryd(4d) 0.000081200 - 4.847120104
26 N1 Ryd(3d) 0.001376415 - 1.655540905
27 N1 Ryd(4d) 0.000083164 - 4.844072782
28 C2 Cor(1S) 1.998845931 - -10.243514894
29 C2 Val(2S) 0.842605227 - -0.309861001
30 C2 Ryd(4S) 0.001925291 - 1.185137483
31 C2 Ryd(3S) 0.000609544 - 0.522829030
32 C2 Ryd(5S) 0.000013711 - 21.547886697
33 C2 Val(2p) 1.066504649 - -0.235705135
34 C2 Ryd(4p) 0.005530036 - 0.970977289
35 C2 Ryd(3p) 0.000801015 - 0.399350715
36 C2 Ryd(5p) 0.000137024 - 3.554690831
37 C2 Val(2p) 0.822348696 - -0.205470881
38 C2 Ryd(4p) 0.004789577 - 1.120489381
39 C2 Ryd(3p) 0.001408489 - 0.420102252
40 C2 Ryd(5p) 0.000100130 - 3.420838955
41 C2 Val(2p) 1.109614406 - -0.293443422
42 C2 Ryd(4p) 0.003268195 - 0.471641265
43 C2 Ryd(3p) 0.000378445 - 0.148354479
44 C2 Ryd(5p) 0.000018367 - 2.724750753
45 C2 Ryd(3d) 0.000674337 - 2.218581354
46 C2 Ryd(4d) 0.000897000 - 3.585020870
47 C2 Ryd(3d) 0.000373702 - 1.172073360
48 C2 Ryd(4d) 0.000260079 - 3.091370174
49 C2 Ryd(3d) 0.000319977 - 1.269751946
50 C2 Ryd(4d) 0.000341324 - 3.246751899
51 C2 Ryd(3d) 0.000783921 - 2.155100169
52 C2 Ryd(4d) 0.000836356 - 3.556819570
53 C2 Ryd(3d) 0.001050821 - 1.810226051
54 C2 Ryd(4d) 0.000122454 - 3.330265093
55 C3 Cor(1S) 1.998995431 - -10.183980467
56 C3 Val(2S) 0.939183489 - -0.316945107
57 C3 Ryd(3S) 0.001252940 - 1.230646958
58 C3 Ryd(4S) 0.000041270 - 3.585060267
59 C3 Ryd(5S) 0.000008301 - 18.385128651
60 C3 Val(2p) 1.107763144 - -0.214478801
61 C3 Ryd(4p) 0.004183131 - 0.871444945
62 C3 Ryd(3p) 0.000263275 - 0.409781517
63 C3 Ryd(5p) 0.000135655 - 3.232950147
64 C3 Val(2p) 1.154680457 - -0.222315522
65 C3 Ryd(4p) 0.004634700 - 1.046882365
66 C3 Ryd(3p) 0.000130168 - 0.413370310
67 C3 Ryd(5p) 0.000103989 - 3.291732032
68 C3 Val(2p) 1.009676183 - -0.267793314
69 C3 Ryd(4p) 0.001244461 - 0.428832830
70 C3 Ryd(3p) 0.000402902 - 0.256819094
71 C3 Ryd(5p) 0.000014695 - 2.678166877
72 C3 Ryd(3d) 0.000689497 - 2.063486176
73 C3 Ryd(4d) 0.000763796 - 3.566003310
74 C3 Ryd(3d) 0.000370381 - 1.206393281
75 C3 Ryd(4d) 0.000089876 - 2.987310104
76 C3 Ryd(3d) 0.000300421 - 1.165609555
77 C3 Ryd(4d) 0.000093568 - 2.970563211
78 C3 Ryd(3d) 0.000936126 - 1.970986186
79 C3 Ryd(4d) 0.000381760 - 3.508072474
80 C3 Ryd(3d) 0.001552249 - 1.645976387
81 C3 Ryd(4d) 0.000050871 - 3.245817711
82 C4 Cor(1S) 1.999158697 - -10.175343352
83 C4 Val(2S) 0.952354911 - -0.310159675
84 C4 Ryd(4S) 0.000996561 - 1.320989869
85 C4 Ryd(3S) 0.000069088 - 0.527007019
86 C4 Ryd(5S) 0.000007651 - 21.118110854
87 C4 Val(2p) 1.184133532 - -0.199948513
88 C4 Ryd(4p) 0.007192727 - 1.017876530
89 C4 Ryd(3p) 0.000216705 - 0.283740086
90 C4 Ryd(5p) 0.000055379 - 3.275326081
91 C4 Val(2p) 1.050548956 - -0.187952900
92 C4 Ryd(4p) 0.004181652 - 0.726082186
93 C4 Ryd(3p) 0.000301231 - 0.447342285
94 C4 Ryd(5p) 0.000162116 - 3.261976485
95 C4 Val(2p) 0.956274675 - -0.248546154
96 C4 Ryd(4p) 0.000867823 - 0.420329097
97 C4 Ryd(3p) 0.000286220 - 0.209727033
98 C4 Ryd(5p) 0.000013130 - 2.633839027
99 C4 Ryd(3d) 0.000834083 - 1.991098518
100 C4 Ryd(4d) 0.000393683 - 3.388922102
101 C4 Ryd(3d) 0.000421109 - 1.237063920
102 C4 Ryd(4d) 0.000026824 - 2.778618060
103 C4 Ryd(3d) 0.000207566 - 1.343580323
104 C4 Ryd(4d) 0.000112215 - 2.893829139
105 C4 Ryd(3d) 0.000770324 - 2.166222548
106 C4 Ryd(4d) 0.000794280 - 3.447612488
107 C4 Ryd(3d) 0.001323180 - 1.744056371
108 C4 Ryd(4d) 0.000065267 - 3.130190083
109 C5 Cor(1S) 1.999147789 - -10.169948168
110 C5 Val(2S) 0.957786071 - -0.306431724
111 C5 Ryd(4S) 0.000961952 - 1.183647783
112 C5 Ryd(3S) 0.000073967 - 1.167697445
113 C5 Ryd(5S) 0.000006333 - 20.867892552
114 C5 Val(2p) 1.072867324 - -0.186050056
115 C5 Ryd(4p) 0.004582655 - 0.767023784
116 C5 Ryd(3p) 0.000392912 - 0.366505649
117 C5 Ryd(5p) 0.000161750 - 3.275756606
118 C5 Val(2p) 1.169660742 - -0.192848514
119 C5 Ryd(4p) 0.006453375 - 0.992491184
120 C5 Ryd(3p) 0.000259346 - 0.256157506
121 C5 Ryd(5p) 0.000062973 - 3.319298647
122 C5 Val(2p) 0.945554051 - -0.243759520
123 C5 Ryd(4p) 0.000703196 - 0.417721570
124 C5 Ryd(3p) 0.000229915 - 0.238187182
125 C5 Ryd(5p) 0.000023924 - 2.580838222
126 C5 Ryd(3d) 0.000821087 - 2.119409192
127 C5 Ryd(4d) 0.000546145 - 3.336397421
128 C5 Ryd(3d) 0.000224608 - 1.426790937
129 C5 Ryd(4d) 0.000085754 - 2.773726743
130 C5 Ryd(3d) 0.000446676 - 1.350321147
131 C5 Ryd(4d) 0.000026265 - 2.692096384
132 C5 Ryd(3d) 0.000793089 - 2.147664722
133 C5 Ryd(4d) 0.000593769 - 3.349090908
134 C5 Ryd(3d) 0.001275331 - 1.818733031
135 C5 Ryd(4d) 0.000081966 - 3.036460457
136 C6 Cor(1S) 1.999158519 - -10.174769467
137 C6 Val(2S) 0.952141601 - -0.309429225
138 C6 Ryd(4S) 0.000958573 - 1.376593383
139 C6 Ryd(3S) 0.000065621 - 1.057029008
140 C6 Ryd(5S) 0.000007954 - 20.649456170
141 C6 Val(2p) 1.115845228 - -0.193778477
142 C6 Ryd(4p) 0.005508642 - 0.868293170
143 C6 Ryd(3p) 0.000235159 - 0.330697928
144 C6 Ryd(5p) 0.000129569 - 3.280207307
145 C6 Val(2p) 1.115615363 - -0.190874857
146 C6 Ryd(4p) 0.005757976 - 0.904077403
147 C6 Ryd(3p) 0.000271008 - 0.343207742
148 C6 Ryd(5p) 0.000110114 - 3.272430339
149 C6 Val(2p) 0.959316650 - -0.248359691
150 C6 Ryd(4p) 0.000858225 - 0.415839953
151 C6 Ryd(3p) 0.000253808 - 0.211920532
152 C6 Ryd(5p) 0.000013708 - 2.618953591
153 C6 Ryd(3d) 0.000748805 - 2.194618510
154 C6 Ryd(4d) 0.000799846 - 3.470350480
155 C6 Ryd(3d) 0.000303856 - 1.305378017
156 C6 Ryd(4d) 0.000059749 - 2.830513784
157 C6 Ryd(3d) 0.000314171 - 1.290347167
158 C6 Ryd(4d) 0.000088071 - 2.820509885
159 C6 Ryd(3d) 0.000862624 - 2.004799969
160 C6 Ryd(4d) 0.000365461 - 3.380307274
161 C6 Ryd(3d) 0.001325847 - 1.751434832
162 C6 Ryd(4d) 0.000070929 - 3.126600158
163 C7 Cor(1S) 1.998988823 - -10.183810156
164 C7 Val(2S) 0.940544273 - -0.316381126
165 C7 Ryd(3S) 0.001179772 - 1.348046810
166 C7 Ryd(4S) 0.000024213 - 2.426729210
167 C7 Ryd(5S) 0.000009952 - 19.387739835
168 C7 Val(2p) 1.182648116 - -0.216871592
169 C7 Ryd(4p) 0.005404682 - 1.064373774
170 C7 Ryd(3p) 0.000167511 - 0.462612448
171 C7 Ryd(5p) 0.000078565 - 3.270187565
172 C7 Val(2p) 1.084712040 - -0.216132181
173 C7 Ryd(4p) 0.003065258 - 0.979495135
174 C7 Ryd(3p) 0.000258955 - 0.519800804
175 C7 Ryd(5p) 0.000153683 - 3.145834556
176 C7 Val(2p) 1.003288818 - -0.265916994
177 C7 Ryd(4p) 0.001313388 - 0.425428803
178 C7 Ryd(3p) 0.000424556 - 0.234492185
179 C7 Ryd(5p) 0.000018874 - 2.658374996
180 C7 Ryd(3d) 0.000939699 - 1.958040766
181 C7 Ryd(4d) 0.000403444 - 3.487164338
182 C7 Ryd(3d) 0.000345023 - 1.169397209
183 C7 Ryd(4d) 0.000052003 - 2.891105575
184 C7 Ryd(3d) 0.000370685 - 1.269123102
185 C7 Ryd(4d) 0.000117305 - 2.998682092
186 C7 Ryd(3d) 0.000603664 - 2.073647288
187 C7 Ryd(4d) 0.000742961 - 3.521508807
188 C7 Ryd(3d) 0.001513503 - 1.682957198
189 C7 Ryd(4d) 0.000049286 - 3.242904278
190 H8 Val(1S) 0.772174373 - -0.099371131
191 H8 Ryd(2S) 0.000478679 - 1.322918853
192 H8 Ryd(3S) 0.000142223 - 1.423223185
193 H8 Ryd(2p) 0.000387789 - 2.819640964
194 H8 Ryd(2p) 0.000050798 - 2.466549676
195 H8 Ryd(2p) 0.000211115 - 1.822109740
196 H9 Val(1S) 0.768446540 - -0.073141455
197 H9 Ryd(2S) 0.000348485 - 0.986008012
198 H9 Ryd(3S) 0.000164032 - 1.823255910
199 H9 Ryd(2p) 0.000189618 - 2.570967591
200 H9 Ryd(2p) 0.000253416 - 2.648388563
201 H9 Ryd(2p) 0.000194894 - 1.788843837
202 H10 Val(1S) 0.767569509 - -0.067466466
203 H10 Ryd(2S) 0.000295651 - 1.049703347
204 H10 Ryd(3S) 0.000166278 - 1.744945375
205 H10 Ryd(2p) 0.000088003 - 2.476927190
206 H10 Ryd(2p) 0.000347294 - 2.744624374
207 H10 Ryd(2p) 0.000196966 - 1.797129952
208 H11 Val(1S) 0.768168994 - -0.074201740
209 H11 Ryd(2S) 0.000358211 - 0.980273933
210 H11 Ryd(3S) 0.000162726 - 1.850021545
211 H11 Ryd(2p) 0.000392812 - 2.764952538
212 H11 Ryd(2p) 0.000053756 - 2.452037275
213 H11 Ryd(2p) 0.000192067 - 1.789361833
214 H12 Val(1S) 0.779236073 - -0.105932227
215 H12 Ryd(2S) 0.000468187 - 1.328655850
216 H12 Ryd(3S) 0.000121411 - 1.527809626
217 H12 Ryd(2p) 0.000216351 - 2.617692650
218 H12 Ryd(2p) 0.000204114 - 2.659905730
219 H12 Ryd(2p) 0.000229530 - 1.819718717
220 C13 Cor(1S) 1.999289593 - -10.247228187
221 C13 Val(2S) 1.092214469 - -0.451121204
222 C13 Ryd(4S) 0.000699423 - 1.140094589
223 C13 Ryd(3S) 0.000055167 - 0.595808631
224 C13 Ryd(5S) 0.000001791 - 23.183881556
225 C13 Val(2p) 1.185974669 - -0.290393210
226 C13 Ryd(4p) 0.002253995 - 0.548506473
227 C13 Ryd(3p) 0.000074141 - 0.315372279
228 C13 Ryd(5p) 0.000035041 - 2.857650682
229 C13 Val(2p) 1.123124008 - -0.285224806
230 C13 Ryd(4p) 0.002146203 - 0.559535775
231 C13 Ryd(3p) 0.000127847 - 0.314425762
232 C13 Ryd(5p) 0.000028482 - 2.845813081
233 C13 Val(2p) 0.919394300 - -0.272114062
234 C13 Ryd(4p) 0.002482017 - 0.515023893
235 C13 Ryd(3p) 0.000151424 - 0.293718768
236 C13 Ryd(5p) 0.000060827 - 2.837957195
237 C13 Ryd(3d) 0.001313505 - 1.321010811
238 C13 Ryd(4d) 0.000099054 - 2.937902530
239 C13 Ryd(3d) 0.001073647 - 1.361875982
240 C13 Ryd(4d) 0.000186332 - 2.967267193
241 C13 Ryd(3d) 0.001608003 - 1.467488309
242 C13 Ryd(4d) 0.000111363 - 3.112150720
243 C13 Ryd(3d) 0.001686631 - 1.452160307
244 C13 Ryd(4d) 0.000051963 - 3.152444459
245 C13 Ryd(3d) 0.001173146 - 1.484644996
246 C13 Ryd(4d) 0.000150456 - 3.147758516
247 H14 Val(1S) 0.768969580 - -0.130963959
248 H14 Ryd(2S) 0.000246636 - 0.743209976
249 H14 Ryd(3S) 0.000169042 - 1.775645816
250 H14 Ryd(2p) 0.000124399 - 1.931222185
251 H14 Ryd(2p) 0.000126817 - 2.057606637
252 H14 Ryd(2p) 0.000242494 - 2.593809996
253 H15 Val(1S) 0.774948334 - -0.134370111
254 H15 Ryd(2S) 0.000421861 - 0.792614036
255 H15 Ryd(3S) 0.000203486 - 1.718344540
256 H15 Ryd(2p) 0.000278988 - 2.732661790
257 H15 Ryd(2p) 0.000136068 - 1.891038781
258 H15 Ryd(2p) 0.000127546 - 1.965505725
259 H16 Val(1S) 0.778677739 - -0.139932612
260 H16 Ryd(2S) 0.000429514 - 0.498230256
261 H16 Ryd(3S) 0.000230141 - 1.946084915
262 H16 Ryd(2p) 0.000110189 - 1.945003622
263 H16 Ryd(2p) 0.000262743 - 2.658865375
264 H16 Ryd(2p) 0.000111007 - 1.964274020
265 C17 Cor(1S) 1.999289593 - -10.247228187
266 C17 Val(2S) 1.092214469 - -0.451121204
267 C17 Ryd(4S) 0.000699423 - 1.140094589
268 C17 Ryd(3S) 0.000055167 - 0.595808637
269 C17 Ryd(5S) 0.000001791 - 23.183881550
270 C17 Val(2p) 1.185974669 - -0.290393210
271 C17 Ryd(4p) 0.002253995 - 0.548506473
272 C17 Ryd(3p) 0.000074141 - 0.315372280
273 C17 Ryd(5p) 0.000035041 - 2.857650681
274 C17 Val(2p) 1.123124008 - -0.285224806
275 C17 Ryd(4p) 0.002146203 - 0.559535775
276 C17 Ryd(3p) 0.000127847 - 0.314425763
277 C17 Ryd(5p) 0.000028482 - 2.845813080
278 C17 Val(2p) 0.919394300 - -0.272114062
279 C17 Ryd(4p) 0.002482017 - 0.515023893
280 C17 Ryd(3p) 0.000151424 - 0.293718769
281 C17 Ryd(5p) 0.000060827 - 2.837957194
282 C17 Ryd(3d) 0.001313505 - 1.321010811
283 C17 Ryd(4d) 0.000099054 - 2.937902530
284 C17 Ryd(3d) 0.001073647 - 1.361875982
285 C17 Ryd(4d) 0.000186332 - 2.967267193
286 C17 Ryd(3d) 0.001608003 - 1.467488309
287 C17 Ryd(4d) 0.000111363 - 3.112150720
288 C17 Ryd(3d) 0.001686631 - 1.452160307
289 C17 Ryd(4d) 0.000051963 - 3.152444459
290 C17 Ryd(3d) 0.001173146 - 1.484644996
291 C17 Ryd(4d) 0.000150456 - 3.147758516
292 H18 Val(1S) 0.768969580 - -0.130963959
293 H18 Ryd(2S) 0.000246636 - 0.743209973
294 H18 Ryd(3S) 0.000169042 - 1.775645820
295 H18 Ryd(2p) 0.000124399 - 1.931222185
296 H18 Ryd(2p) 0.000126817 - 2.057606637
297 H18 Ryd(2p) 0.000242494 - 2.593809996
298 H19 Val(1S) 0.778677739 - -0.139932612
299 H19 Ryd(2S) 0.000429514 - 0.498230257
300 H19 Ryd(3S) 0.000230141 - 1.946084914
301 H19 Ryd(2p) 0.000110189 - 1.945003622
302 H19 Ryd(2p) 0.000262743 - 2.658865375
303 H19 Ryd(2p) 0.000111007 - 1.964274020
304 H20 Val(1S) 0.774948334 - -0.134370111
305 H20 Ryd(2S) 0.000421861 - 0.792614036
306 H20 Ryd(3S) 0.000203486 - 1.718344540
307 H20 Ryd(2p) 0.000278988 - 2.732661790
308 H20 Ryd(2p) 0.000136068 - 1.891038781
309 H20 Ryd(2p) 0.000127546 - 1.965505725
310 C21 Cor(1S) 1.999303023 - -10.247741849
311 C21 Val(2S) 1.087984597 - -0.450675552
312 C21 Ryd(4S) 0.000796914 - 1.179362834
313 C21 Ryd(3S) 0.000072504 - 0.648594145
314 C21 Ryd(5S) 0.000001245 - 23.089191475
315 C21 Val(2p) 0.772044957 - -0.261770153
316 C21 Ryd(4p) 0.002750807 - 0.493495367
317 C21 Ryd(3p) 0.000234136 - 0.201841239
318 C21 Ryd(5p) 0.000084726 - 2.971966738
319 C21 Val(2p) 1.235010343 - -0.297262841
320 C21 Ryd(4p) 0.002832668 - 0.631498361
321 C21 Ryd(3p) 0.000082496 - 0.301696285
322 C21 Ryd(5p) 0.000029475 - 2.987182127
323 C21 Val(2p) 1.238234349 - -0.296937895
324 C21 Ryd(4p) 0.002394192 - 0.520048940
325 C21 Ryd(3p) 0.000052769 - 0.248750891
326 C21 Ryd(5p) 0.000023109 - 2.936991848
327 C21 Ryd(3d) 0.000251413 - 1.346429737
328 C21 Ryd(4d) 0.000242836 - 2.959976411
329 C21 Ryd(3d) 0.000381366 - 1.339962372
330 C21 Ryd(4d) 0.000207939 - 2.993781077
331 C21 Ryd(3d) 0.001717772 - 1.325925300
332 C21 Ryd(4d) 0.000036135 - 2.978628563
333 C21 Ryd(3d) 0.002374959 - 1.562247269
334 C21 Ryd(4d) 0.000050041 - 3.266479977
335 C21 Ryd(3d) 0.002258022 - 1.429972799
336 C21 Ryd(4d) 0.000054873 - 3.126364086
337 H22 Val(1S) 0.770447037 - -0.135187661
338 H22 Ryd(2S) 0.000457817 - 0.739732845
339 H22 Ryd(3S) 0.000202972 - 1.793933232
340 H22 Ryd(2p) 0.000164043 - 2.218542041
341 H22 Ryd(2p) 0.000144587 - 1.995135909
342 H22 Ryd(2p) 0.000189873 - 2.422854353
343 H23 Val(1S) 0.770447037 - -0.135187661
344 H23 Ryd(2S) 0.000457817 - 0.739732846
345 H23 Ryd(3S) 0.000202972 - 1.793933232
346 H23 Ryd(2p) 0.000164043 - 2.218542041
347 H23 Ryd(2p) 0.000144587 - 1.995135909
348 H23 Ryd(2p) 0.000189873 - 2.422854353
349 H24 Val(1S) 0.773384611 - -0.136969647
350 H24 Ryd(2S) 0.000354845 - 0.436288091
351 H24 Ryd(3S) 0.000248750 - 2.046879512
352 H24 Ryd(2p) 0.000132573 - 2.163574006
353 H24 Ryd(2p) 0.000215306 - 2.643272210
354 H24 Ryd(2p) 0.000125344 - 1.802407720

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)N1(C2) 1s(27.38%)p2.65(72.53%)d0.00(0.09%) 1.335795655 - -0.565383049
2 BD(1)C2(N1) 2s(23.33%)p3.28(76.58%)d0.00(0.09%) 0.700291194 - -0.246135523
3 BD(1)N1(C13) 1s(23.97%)p3.17(75.96%)d0.00(0.07%) 1.334016458 - -0.569085816
4 BD(1)C13(N1) 13s(21.64%)p3.61(78.15%)d0.01(0.22%) 0.668334089 - -0.262636099
5 BD(1)N1(C17) 1s(23.97%)p3.17(75.96%)d0.00(0.07%) 1.334016458 - -0.569085816
6 BD(1)C17(N1) 17s(21.64%)p3.61(78.15%)d0.01(0.22%) 0.668334089 - -0.262636099
7 BD(1)N1(C21) 1s(24.67%)p3.05(75.26%)d0.00(0.07%) 1.330679453 - -0.570109262
8 BD(1)C21(N1) 21s(21.85%)p3.57(77.94%)d0.01(0.22%) 0.672422752 - -0.261568434
9 BD(1)C2(C3) 2s(37.87%)p1.64(62.06%)d0.00(0.07%) 1.015921384 - -0.245054848
10 BD(1)C3(C2) 3s(35.11%)p1.84(64.76%)d0.00(0.14%) 0.980382056 - -0.222934204
11 BD(1)C2(C7) 2s(38.69%)p1.58(61.24%)d0.00(0.07%) 1.017729623 - -0.244361239
12 BD(1)C7(C2) 7s(35.09%)p1.85(64.77%)d0.00(0.13%) 0.979882490 - -0.220367927
13 BD(2)C2(C7) 2s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.109759655 - -0.294104211
14 BD(2)C7(C2) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.003511465 - -0.264657287
15 BD(1)C3(C4) 3s(36.32%)p1.75(63.59%)d0.00(0.09%) 1.018167757 - -0.221462442
16 BD(1)C4(C3) 4s(35.21%)p1.84(64.67%)d0.00(0.12%) 0.969306790 - -0.199293980
17 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.010072284 - -0.268111374
18 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.956841637 - -0.248112769
19 BD(1)C3(H12) 3s(28.41%)p2.52(71.54%)d0.00(0.05%) 1.209096421 - -0.292965473
20 BD(1)H12(C3) 12s(99.96%)p0.00(0.04%) 0.779562095 - -0.103657328
21 BD(1)C4(C5) 4s(35.80%)p1.79(64.10%)d0.00(0.11%) 1.003022832 - -0.206922720
22 BD(1)C5(C4) 5s(35.25%)p1.83(64.63%)d0.00(0.11%) 0.991688043 - -0.199626554
23 BD(1)C4(H11) 4s(28.85%)p2.46(71.11%)d0.00(0.05%) 1.221907306 - -0.274831036
24 BD(1)H11(C4) 11s(99.96%)p0.00(0.04%) 0.768515276 - -0.072127909
25 BD(1)C5(C6) 5s(35.46%)p1.82(64.43%)d0.00(0.11%) 0.992840737 - -0.198280879
26 BD(1)C6(C5) 6s(36.01%)p1.77(63.89%)d0.00(0.11%) 1.002095174 - -0.204655934
27 BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.946301033 - -0.244029130
28 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.959922348 - -0.248718240
29 BD(1)C5(H10) 5s(29.15%)p2.43(70.80%)d0.00(0.05%) 1.223086057 - -0.269716752
30 BD(1)H10(C5) 10s(99.96%)p0.00(0.04%) 0.767908113 - -0.065439892
31 BD(1)C6(C7) 6s(34.99%)p1.85(64.89%)d0.00(0.12%) 0.967218871 - -0.198650790
32 BD(1)C7(C6) 7s(35.99%)p1.78(63.92%)d0.00(0.09%) 1.019412697 - -0.221409856
33 BD(1)C6(H9) 6s(28.85%)p2.46(71.10%)d0.00(0.05%) 1.221410243 - -0.273422468
34 BD(1)H9(C6) 9s(99.96%)p0.00(0.04%) 0.768786881 - -0.071080450
35 BD(1)C7(H8) 7s(28.76%)p2.48(71.19%)d0.00(0.05%) 1.214583930 - -0.291370666
36 BD(1)H8(C7) 8s(99.96%)p0.00(0.04%) 0.772500851 - -0.097088240
37 BD(1)C13(H14) 13s(26.18%)p2.82(73.69%)d0.01(0.13%) 1.225313289 - -0.337624972
38 BD(1)H14(C13) 14s(99.97%)p0.00(0.03%) 0.769195531 - -0.129790264
39 BD(1)C13(H15) 13s(26.34%)p2.79(73.53%)d0.00(0.13%) 1.219970203 - -0.336919746
40 BD(1)H15(C13) 15s(99.97%)p0.00(0.03%) 0.775206131 - -0.133097054
41 BD(1)C13(H16) 13s(25.82%)p2.87(74.03%)d0.01(0.14%) 1.216153188 - -0.337658785
42 BD(1)H16(C13) 16s(99.97%)p0.00(0.03%) 0.778915679 - -0.138551782
43 BD(1)C17(H18) 17s(26.18%)p2.82(73.69%)d0.01(0.13%) 1.225313289 - -0.337624972
44 BD(1)H18(C17) 18s(99.97%)p0.00(0.03%) 0.769195531 - -0.129790264
45 BD(1)C17(H19) 17s(25.82%)p2.87(74.03%)d0.01(0.14%) 1.216153188 - -0.337658785
46 BD(1)H19(C17) 19s(99.97%)p0.00(0.03%) 0.778915679 - -0.138551782
47 BD(1)C17(H20) 17s(26.34%)p2.79(73.53%)d0.00(0.13%) 1.219970203 - -0.336919746
48 BD(1)H20(C17) 20s(99.97%)p0.00(0.03%) 0.775206131 - -0.133097054
49 BD(1)C21(H22) 21s(26.21%)p2.81(73.66%)d0.01(0.13%) 1.225008937 - -0.341349974
50 BD(1)H22(C21) 22s(99.97%)p0.00(0.03%) 0.770672571 - -0.133979060
51 BD(1)C21(H23) 21s(26.21%)p2.81(73.66%)d0.01(0.13%) 1.225008937 - -0.341349974
52 BD(1)H23(C21) 23s(99.97%)p0.00(0.03%) 0.770672571 - -0.133979060
53 BD(1)C21(H24) 21s(25.72%)p2.88(74.14%)d0.01(0.14%) 1.220347976 - -0.337840516
54 BD(1)H24(C21) 24s(99.97%)p0.00(0.03%) 0.773604421 - -0.135712949
55 CR(1)N1 s(100.00%) 1.999457918 - -14.444366325
56 CR(1)C2 s(100.00%) 1.998848337 - -10.243678202
57 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998997968 - -10.184280142
58 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999161236 - -10.175547254
59 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999150300 - -10.170218613
60 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999160954 - -10.174975369
61 CR(1)C7 s(100.00%)p0.00(0.00%) 1.998991138 - -10.184147966
62 CR(1)C13 s(100.00%)p0.00(0.00%) 1.999284229 - -10.247195425
63 CR(1)C17 s(100.00%)p0.00(0.00%) 1.999284229 - -10.247195425
64 CR(1)C21 s(100.00%)p0.00(0.00%) 1.999298506 - -10.247737236
65 RY*(1)N1 s(0.51%)p99.99(94.32%)d10.19(5.18%) 0.002958395 - 1.185389862
66 RY*(2)N1 s(8.17%)p5.70(46.61%)d5.53(45.22%) 0.000825728 - 1.449679386
67 RY*(3)N1 s(0.00%)p1.00(34.51%)d1.90(65.49%) 0.000782105 - 1.848563857
68 RY*(4)N1 s(0.00%)p1.00(37.16%)d1.69(62.84%) 0.000743794 - 1.427338060
69 RY*(5)N1 s(18.98%)p2.00(37.94%)d2.27(43.07%) 0.000672932 - 1.631363031
70 RY*(6)N1 s(7.93%)p6.13(48.59%)d5.49(43.49%) 0.000507530 - 1.515926176
71 RY*(7)N1 s(0.00%)p1.00(47.56%)d1.10(52.44%) 0.000279273 - 1.559242977
72 RY*(8)N1 s(9.20%)p7.39(68.01%)d2.48(22.79%) 0.000252869 - 1.128234493
73 RY*(9)N1 s(4.30%)p1.29(5.56%)d20.98(90.14%) 0.000217248 - 2.192037744
74 RY*(10)N1 s(0.00%)p1.00(75.01%)d0.33(24.99%) 0.000146205 - 1.686860173
75 RY*(11)N1 s(4.63%)p12.99(60.08%)d7.63(35.29%) 0.000130418 - 1.399884979
76 RY*(12)N1 s(37.52%)p0.45(16.72%)d1.22(45.76%) 0.000092382 - 3.425455094
77 RY*(13)N1 s(32.75%)p0.94(30.88%)d1.11(36.37%) 0.000071106 - 2.823981827
78 RY*(14)N1 s(0.00%)p1.00(13.05%)d6.67(86.95%) 0.000054327 - 3.651745339
79 RY*(15)N1 s(18.98%)p2.01(38.23%)d2.25(42.79%) 0.000054254 - 3.252320796
80 RY*(16)N1 s(26.96%)p1.93(52.11%)d0.78(20.93%) 0.000027166 - 2.710659901
81 RY*(17)N1 s(8.16%)p1.47(12.03%)d9.79(79.82%) 0.000020748 - 6.161239447
82 RY*(18)N1 s(0.00%)p1.00(81.56%)d0.23(18.44%) 0.000010892 - 3.213459260
83 RY*(19)N1 s(24.88%)p1.70(42.29%)d1.32(32.83%) 0.000012587 - 3.854390247
84 RY*(20)N1 s(8.59%)p5.23(44.92%)d5.41(46.49%) 0.000002748 - 3.733444264
85 RY*(21)N1 s(0.00%)p1.00(11.27%)d7.88(88.73%) 0.000011240 - 4.098585745
86 RY*(22)N1 s(88.46%)p0.02(1.92%)d0.11(9.62%) 0.000000185 - 30.228733299
87 RY*(1)C2 s(1.04%)p90.69(94.77%)d4.01(4.19%) 0.005778902 - 1.176409616
88 RY*(2)C2 s(13.55%)p5.84(79.12%)d0.54(7.32%) 0.005548510 - 1.147147603
89 RY*(3)C2 s(0.00%)p1.00(90.38%)d0.11(9.62%) 0.003602805 - 0.687747476
90 RY*(4)C2 s(40.23%)p1.43(57.37%)d0.06(2.40%) 0.002167464 - 0.826627844
91 RY*(5)C2 s(5.77%)p9.07(52.28%)d7.28(41.95%) 0.001184519 - 1.849738998
92 RY*(6)C2 s(15.40%)p0.93(14.38%)d4.56(70.22%) 0.000867763 - 2.213688622
93 RY*(7)C2 s(64.98%)p0.34(22.39%)d0.19(12.63%) 0.000704179 - 0.701057630
94 RY*(8)C2 s(0.00%)p1.00(3.30%)d29.29(96.70%) 0.000685612 - 2.367646393
95 RY*(9)C2 s(0.00%)p1.00(39.05%)d1.56(60.95%) 0.000361990 - 0.906958274
96 RY*(10)C2 s(0.89%)p42.16(37.68%)d68.72(61.43%) 0.000343807 - 1.998919181
97 RY*(11)C2 s(7.14%)p3.12(22.26%)d9.88(70.59%) 0.000261760 - 2.920755813
98 RY*(12)C2 s(29.31%)p0.76(22.32%)d1.65(48.37%) 0.000119934 - 1.662524389
99 RY*(13)C2 s(0.00%)p1.00(34.49%)d1.90(65.51%) 0.000098942 - 1.479965488
100 RY*(14)C2 s(17.21%)p1.50(25.74%)d3.32(57.05%) 0.000077851 - 2.364044192
101 RY*(15)C2 s(0.00%)p1.00(22.74%)d3.40(77.26%) 0.000057234 - 1.903708237
102 RY*(16)C2 s(3.10%)p23.27(72.13%)d7.99(24.76%) 0.000046885 - 3.460523200
103 RY*(17)C2 s(4.97%)p4.52(22.45%)d14.60(72.58%) 0.000052254 - 2.406194032
104 RY*(18)C2 s(1.52%)p43.60(66.19%)d21.27(32.29%) 0.000029302 - 3.345742470
105 RY*(19)C2 s(94.49%)p0.01(1.05%)d0.05(4.45%) 0.000002401 - 20.281427494
106 RY*(20)C2 s(0.00%)p1.00(31.43%)d2.18(68.57%) 0.000007087 - 2.205016275
107 RY*(21)C2 s(0.00%)p1.00(78.62%)d0.27(21.38%) 0.000001170 - 2.574312521
108 RY*(22)C2 s(0.50%)p20.15(9.98%)d99.99(89.52%) 0.000008139 - 3.428192560
109 RY*(1)C3 s(0.04%)p99.99(88.99%)d99.99(10.97%) 0.005393256 - 1.194183682
110 RY*(2)C3 s(0.94%)p99.99(96.41%)d2.84(2.65%) 0.001844065 - 1.278072970
111 RY*(3)C3 s(0.00%)p1.00(85.25%)d0.17(14.75%) 0.001586292 - 0.580614845
112 RY*(4)C3 s(51.39%)p0.18(9.45%)d0.76(39.16%) 0.000844499 - 1.672526399
113 RY*(5)C3 s(3.91%)p7.55(29.55%)d17.01(66.54%) 0.000465617 - 1.991510871
114 RY*(6)C3 s(0.00%)p1.00(11.43%)d7.75(88.57%) 0.000417387 - 1.644583945
115 RY*(7)C3 s(38.06%)p0.49(18.84%)d1.13(43.10%) 0.000227463 - 1.804344051
116 RY*(8)C3 s(3.78%)p12.58(47.54%)d12.89(48.69%) 0.000114823 - 1.803078781
117 RY*(9)C3 s(4.28%)p3.77(16.14%)d18.58(79.58%) 0.000076882 - 2.371454455
118 RY*(10)C3 s(0.00%)p1.00(56.63%)d0.77(43.37%) 0.000081708 - 0.873652113
119 RY*(11)C3 s(7.17%)p5.04(36.13%)d7.91(56.71%) 0.000049978 - 3.581034067
120 RY*(12)C3 s(0.00%)p1.00(26.02%)d2.84(73.98%) 0.000023359 - 0.720630909
121 RY*(13)C3 s(1.77%)p24.11(42.67%)d31.39(55.56%) 0.000020806 - 2.734331537
122 RY*(14)C3 s(4.37%)p16.40(71.74%)d5.46(23.88%) 0.000024399 - 1.206836373
123 RY*(15)C3 s(31.33%)p1.80(56.43%)d0.39(12.24%) 0.000016288 - 2.968139664
124 RY*(16)C3 s(21.37%)p1.33(28.45%)d2.35(50.18%) 0.000020169 - 2.432070971
125 RY*(17)C3 s(46.74%)p0.91(42.76%)d0.22(10.50%) 0.000002870 - 3.015165354
126 RY*(18)C3 s(0.00%)p1.00(10.60%)d8.43(89.40%) 0.000007353 - 2.601336934
127 RY*(19)C3 s(83.09%)p0.16(12.97%)d0.05(3.94%) 0.000001180 - 17.030283031
128 RY*(20)C3 s(0.00%)p1.00(98.09%)d0.02(1.91%) 0.000001241 - 2.695870317
129 RY*(21)C3 s(0.00%)p1.00(12.01%)d7.33(87.99%) 0.000002863 - 2.577323950
130 RY*(22)C3 s(1.93%)p1.06(2.05%)d49.78(96.02%) 0.000003750 - 3.368229595
131 RY*(1)C4 s(0.30%)p99.99(89.72%)d32.95(9.98%) 0.006447279 - 1.116674486
132 RY*(2)C4 s(0.20%)p99.99(99.69%)d0.59(0.12%) 0.002154641 - 1.140545269
133 RY*(3)C4 s(0.00%)p1.00(82.66%)d0.21(17.34%) 0.000967637 - 0.443610777
134 RY*(4)C4 s(46.60%)p0.16(7.51%)d0.98(45.89%) 0.000660700 - 1.945267070
135 RY*(5)C4 s(4.50%)p6.99(31.43%)d14.25(64.08%) 0.000464156 - 1.921243569
136 RY*(6)C4 s(0.00%)p1.00(4.25%)d22.54(95.75%) 0.000366718 - 2.349224615
137 RY*(7)C4 s(39.97%)p0.43(17.10%)d1.07(42.93%) 0.000136136 - 1.671352524
138 RY*(8)C4 s(11.50%)p0.66(7.53%)d7.04(80.97%) 0.000129297 - 2.102012022
139 RY*(9)C4 s(13.33%)p3.60(48.03%)d2.90(38.63%) 0.000037556 - 3.284853546
140 RY*(10)C4 s(50.14%)p0.29(14.38%)d0.71(35.48%) 0.000046324 - 1.971297747
141 RY*(11)C4 s(4.89%)p7.40(36.17%)d12.05(58.94%) 0.000038490 - 3.225840139
142 RY*(12)C4 s(3.40%)p14.66(49.86%)d13.75(46.74%) 0.000021052 - 2.320855229
143 RY*(13)C4 s(28.72%)p1.71(49.22%)d0.77(22.06%) 0.000007796 - 1.864601047
144 RY*(14)C4 s(6.14%)p10.34(63.51%)d4.94(30.34%) 0.000011751 - 1.343640061
145 RY*(15)C4 s(0.00%)p1.00(30.17%)d2.32(69.83%) 0.000008242 - 1.365045445
146 RY*(16)C4 s(0.00%)p1.00(1.71%)d57.37(98.29%) 0.000001643 - 2.855535292
147 RY*(17)C4 s(6.38%)p12.45(79.49%)d2.21(14.13%) 0.000003975 - 2.894654127
148 RY*(18)C4 s(0.00%)p1.00(0.62%)d99.99(99.38%) 0.000007333 - 1.442168591
149 RY*(19)C4 s(0.00%)p1.00(80.97%)d0.24(19.03%) 0.000009976 - 0.410636915
150 RY*(20)C4 s(82.81%)p0.08(6.24%)d0.13(10.95%) 0.000000459 - 17.670288408
151 RY*(21)C4 s(0.00%)p1.00(99.66%)d0.00(0.34%) 0.000006377 - 2.650331580
152 RY*(22)C4 s(1.27%)p0.21(0.26%)d77.69(98.47%) 0.000002249 - 3.356618810
153 RY*(1)C5 s(0.75%)p99.99(89.94%)d12.43(9.31%) 0.006004347 - 1.150549194
154 RY*(2)C5 s(0.02%)p99.99(99.86%)d4.51(0.11%) 0.002156848 - 1.199133510
155 RY*(3)C5 s(0.00%)p1.00(81.25%)d0.23(18.75%) 0.000653601 - 0.316203840
156 RY*(4)C5 s(43.03%)p0.07(2.98%)d1.25(53.99%) 0.000638286 - 1.939042170
157 RY*(5)C5 s(0.00%)p1.00(52.51%)d0.90(47.49%) 0.000598465 - 1.448213609
158 RY*(6)C5 s(0.00%)p1.00(0.19%)d99.99(99.81%) 0.000326236 - 2.781352708
159 RY*(7)C5 s(22.36%)p0.33(7.39%)d3.14(70.25%) 0.000115123 - 2.020138362
160 RY*(8)C5 s(45.97%)p0.46(21.26%)d0.71(32.77%) 0.000100520 - 2.711145779
161 RY*(9)C5 s(55.13%)p0.01(0.66%)d0.80(44.21%) 0.000043372 - 1.330851111
162 RY*(10)C5 s(0.30%)p99.99(54.18%)d99.99(45.52%) 0.000044350 - 2.894474856
163 RY*(11)C5 s(16.84%)p4.14(69.66%)d0.80(13.51%) 0.000016675 - 3.505893601
164 RY*(12)C5 s(0.67%)p56.74(38.19%)d90.85(61.14%) 0.000020269 - 2.405824622
165 RY*(13)C5 s(15.20%)p1.42(21.57%)d4.16(63.23%) 0.000019906 - 2.688711758
166 RY*(14)C5 s(0.00%)p1.00(97.76%)d0.02(2.24%) 0.000010929 - 0.382551431
167 RY*(15)C5 s(0.00%)p1.00(99.75%)d0.00(0.25%) 0.000000297 - 2.650662651
168 RY*(16)C5 s(0.00%)p1.00(1.44%)d68.67(98.56%) 0.000000694 - 1.447313056
169 RY*(17)C5 s(0.00%)p1.00(15.68%)d5.38(84.32%) 0.000001188 - 1.325185553
170 RY*(18)C5 s(0.00%)p1.00(3.98%)d24.10(96.02%) 0.000000410 - 2.576682557
171 RY*(19)C5 s(0.62%)p83.58(51.54%)d77.58(47.84%) 0.000003301 - 1.787776975
172 RY*(20)C5 s(86.46%)p0.11(9.72%)d0.04(3.81%) 0.000000312 - 18.632825828
173 RY*(21)C5 s(8.16%)p9.09(74.18%)d2.16(17.65%) 0.000000991 - 1.086860430
174 RY*(22)C5 s(4.62%)p1.41(6.51%)d19.25(88.87%) 0.000000674 - 3.185349417
175 RY*(1)C6 s(0.39%)p99.99(89.79%)d24.97(9.81%) 0.006426631 - 1.116290032
176 RY*(2)C6 s(0.18%)p99.99(99.59%)d1.27(0.23%) 0.002117112 - 1.185415402
177 RY*(3)C6 s(0.00%)p1.00(83.26%)d0.20(16.74%) 0.000886144 - 0.388498192
178 RY*(4)C6 s(45.79%)p0.17(7.91%)d1.01(46.30%) 0.000662178 - 1.920579072
179 RY*(5)C6 s(5.22%)p6.34(33.10%)d11.82(61.68%) 0.000477896 - 1.858413093
180 RY*(6)C6 s(0.00%)p1.00(2.92%)d33.26(97.08%) 0.000377809 - 2.424632273
181 RY*(7)C6 s(24.33%)p0.22(5.39%)d2.89(70.28%) 0.000127007 - 1.451792132
182 RY*(8)C6 s(21.69%)p1.17(25.29%)d2.44(53.01%) 0.000105845 - 3.619448372
183 RY*(9)C6 s(30.90%)p0.55(16.89%)d1.69(52.21%) 0.000053473 - 1.591084016
184 RY*(10)C6 s(1.02%)p78.23(79.90%)d18.67(19.07%) 0.000046333 - 2.537039167
185 RY*(11)C6 s(22.67%)p0.59(13.40%)d2.82(63.93%) 0.000019281 - 2.083626677
186 RY*(12)C6 s(3.81%)p16.52(62.97%)d8.71(33.22%) 0.000024844 - 2.596371684
187 RY*(13)C6 s(3.01%)p9.63(29.01%)d22.55(67.97%) 0.000025185 - 3.136495698
188 RY*(14)C6 s(8.67%)p9.21(79.88%)d1.32(11.45%) 0.000004350 - 3.455480862
189 RY*(15)C6 s(84.22%)p0.05(4.01%)d0.14(11.77%) 0.000001130 - 17.608574305
190 RY*(16)C6 s(0.00%)p1.00(3.54%)d27.28(96.46%) 0.000003700 - 1.885794342
191 RY*(17)C6 s(0.00%)p1.00(13.28%)d6.53(86.72%) 0.000004922 - 1.081366456
192 RY*(18)C6 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000002025 - 2.695820301
193 RY*(19)C6 s(0.00%)p1.00(97.20%)d0.03(2.80%) 0.000009241 - 0.362255364
194 RY*(20)C6 s(0.00%)p1.00(99.84%)d0.00(0.16%) 0.000002048 - 2.655454550
195 RY*(21)C6 s(46.80%)p0.97(45.33%)d0.17(7.87%) 0.000001537 - 0.702853064
196 RY*(22)C6 s(1.44%)p5.32(7.64%)d63.24(90.92%) 0.000000796 - 3.129492632
197 RY*(1)C7 s(0.07%)p99.99(88.40%)d99.99(11.53%) 0.005115610 - 1.189173479
198 RY*(2)C7 s(0.00%)p1.00(84.68%)d0.18(15.32%) 0.001801135 - 0.549754963
199 RY*(3)C7 s(0.21%)p99.99(98.09%)d8.06(1.70%) 0.001734310 - 1.455206423
200 RY*(4)C7 s(48.19%)p0.18(8.48%)d0.90(43.33%) 0.000830004 - 1.808700450
201 RY*(5)C7 s(0.00%)p1.00(12.07%)d7.29(87.93%) 0.000467085 - 1.571399539
202 RY*(6)C7 s(4.32%)p7.89(34.11%)d14.25(61.57%) 0.000406116 - 1.631217502
203 RY*(7)C7 s(41.98%)p0.46(19.17%)d0.93(38.85%) 0.000206717 - 1.872071889
204 RY*(8)C7 s(0.00%)p1.00(68.53%)d0.46(31.47%) 0.000121960 - 0.721119344
205 RY*(9)C7 s(2.10%)p14.67(30.78%)d31.98(67.12%) 0.000102118 - 1.698498681
206 RY*(10)C7 s(4.49%)p8.43(37.90%)d12.82(57.61%) 0.000075619 - 2.670239579
207 RY*(11)C7 s(6.27%)p5.98(37.55%)d8.95(56.18%) 0.000037892 - 3.484583890
208 RY*(12)C7 s(0.38%)p18.88(7.09%)d99.99(92.53%) 0.000033271 - 3.327168891
209 RY*(13)C7 s(5.55%)p15.03(83.46%)d1.98(10.98%) 0.000041103 - 1.790155410
210 RY*(14)C7 s(0.00%)p1.00(6.25%)d14.99(93.75%) 0.000015651 - 2.183120075
211 RY*(15)C7 s(3.65%)p19.40(70.88%)d6.97(25.46%) 0.000024418 - 1.946031762
212 RY*(16)C7 s(0.00%)p1.00(1.51%)d65.24(98.49%) 0.000000678 - 3.162926503
213 RY*(17)C7 s(95.71%)p0.02(2.37%)d0.02(1.92%) 0.000002931 - 18.009592308
214 RY*(18)C7 s(0.00%)p1.00(92.18%)d0.08(7.82%) 0.000003282 - 2.630993611
215 RY*(19)C7 s(3.00%)p20.96(62.80%)d11.41(34.20%) 0.000004064 - 2.011507787
216 RY*(20)C7 s(84.11%)p0.18(14.77%)d0.01(1.13%) 0.000002450 - 2.300416285
217 RY*(21)C7 s(0.00%)p1.00(34.83%)d1.87(65.17%) 0.000009394 - 0.826030221
218 RY*(22)C7 s(0.12%)p35.29(4.26%)d99.99(95.62%) 0.000001522 - 3.360579838
219 RY*(1)H8 s(99.49%)p0.01(0.51%) 0.000481457 - 1.354894345
220 RY*(2)H8 s(0.00%)p1.00(100.00%) 0.000211115 - 1.822109740
221 RY*(3)H8 s(95.36%)p0.05(4.64%) 0.000146763 - 1.603263545
222 RY*(4)H8 s(0.11%)p99.99(99.89%) 0.000049608 - 2.458027334
223 RY*(5)H8 s(5.08%)p18.68(94.92%) 0.000055182 - 2.613864563
224 RY*(1)H9 s(98.34%)p0.02(1.66%) 0.000353862 - 1.067248803
225 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000194894 - 1.788843837
226 RY*(3)H9 s(93.86%)p0.07(6.14%) 0.000173069 - 1.983982353
227 RY*(4)H9 s(4.44%)p21.52(95.56%) 0.000042893 - 2.504916197
228 RY*(5)H9 s(3.40%)p28.41(96.60%) 0.000045386 - 2.470411717
229 RY*(1)H10 s(97.53%)p0.03(2.47%) 0.000302043 - 1.140407943
230 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000196966 - 1.797129952
231 RY*(3)H10 s(93.10%)p0.07(6.90%) 0.000177083 - 1.961094245
232 RY*(4)H10 s(8.36%)p10.96(91.64%) 0.000036149 - 2.474785120
233 RY*(5)H10 s(1.05%)p94.05(98.95%) 0.000043348 - 2.437886403
234 RY*(1)H11 s(98.44%)p0.02(1.56%) 0.000363369 - 1.062083338
235 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000192067 - 1.789361833
236 RY*(3)H11 s(93.52%)p0.07(6.48%) 0.000172115 - 2.005320506
237 RY*(4)H11 s(0.07%)p99.99(99.93%) 0.000046315 - 2.449335321
238 RY*(5)H11 s(8.02%)p11.47(91.98%) 0.000039423 - 2.528472297
239 RY*(1)H12 s(98.64%)p0.01(1.36%) 0.000474970 - 1.387752565
240 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000229530 - 1.819718717
241 RY*(3)H12 s(90.86%)p0.10(9.14%) 0.000129378 - 1.795680023
242 RY*(4)H12 s(3.41%)p28.30(96.59%) 0.000036796 - 2.484809415
243 RY*(5)H12 s(7.12%)p13.05(92.88%) 0.000042896 - 2.463546955
244 RY*(1)C13 s(0.04%)p99.99(91.06%)d99.99(8.91%) 0.002258201 - 0.776406301
245 RY*(2)C13 s(2.68%)p32.43(86.96%)d3.86(10.36%) 0.002018630 - 0.848829907
246 RY*(3)C13 s(64.53%)p0.53(33.97%)d0.02(1.49%) 0.000814385 - 1.235118221
247 RY*(4)C13 s(14.43%)p4.49(64.84%)d1.44(20.74%) 0.000440871 - 0.898816725
248 RY*(5)C13 s(4.64%)p3.54(16.39%)d17.03(78.97%) 0.000301392 - 0.802822589
249 RY*(6)C13 s(0.08%)p78.75(6.69%)d99.99(93.23%) 0.000229938 - 0.970158901
250 RY*(7)C13 s(0.95%)p24.93(23.59%)d79.75(75.46%) 0.000176597 - 0.985413792
251 RY*(8)C13 s(10.65%)p2.37(25.26%)d6.02(64.10%) 0.000084918 - 1.247749171
252 RY*(9)C13 s(12.59%)p4.66(58.69%)d2.28(28.72%) 0.000060148 - 1.562816576
253 RY*(10)C13 s(1.39%)p38.44(53.41%)d32.54(45.20%) 0.000036962 - 2.410372928
254 RY*(11)C13 s(2.01%)p35.93(72.17%)d12.85(25.82%) 0.000014887 - 2.577305549
255 RY*(12)C13 s(12.58%)p6.23(78.35%)d0.72(9.07%) 0.000006449 - 1.669822820
256 RY*(13)C13 s(58.35%)p0.55(32.36%)d0.16(9.29%) 0.000005260 - 0.521749040
257 RY*(14)C13 s(0.68%)p99.99(85.25%)d20.70(14.07%) 0.000014255 - 2.588515700
258 RY*(15)C13 s(2.76%)p5.31(14.63%)d29.95(82.61%) 0.000010322 - 2.507597261
259 RY*(16)C13 s(3.95%)p1.40(5.54%)d22.89(90.51%) 0.000005021 - 2.962368982
260 RY*(17)C13 s(4.66%)p6.76(31.53%)d13.69(63.81%) 0.000007889 - 1.088933045
261 RY*(18)C13 s(3.85%)p19.81(76.20%)d5.19(19.96%) 0.000013758 - 1.039191349
262 RY*(19)C13 s(2.31%)p7.87(18.18%)d34.41(79.51%) 0.000001771 - 3.128212920
263 RY*(20)C13 s(0.08%)p99.99(10.88%)d99.99(89.04%) 0.000008600 - 3.078243943
264 RY*(21)C13 s(96.28%)p0.03(2.91%)d0.01(0.81%) 0.000000184 - 22.278228818
265 RY*(22)C13 s(0.54%)p21.60(11.75%)d99.99(87.71%) 0.000002058 - 3.209771528
266 RY*(1)H14 s(79.82%)p0.25(20.18%) 0.000298203 - 1.004148722
267 RY*(2)H14 s(97.35%)p0.03(2.65%) 0.000171744 - 1.912238183
268 RY*(3)H14 s(2.07%)p47.23(97.93%) 0.000130043 - 1.836354385
269 RY*(4)H14 s(8.15%)p11.26(91.85%) 0.000060265 - 2.190991378
270 RY*(5)H14 s(12.63%)p6.92(87.37%) 0.000023184 - 2.156588248
271 RY*(1)H15 s(88.01%)p0.14(11.99%) 0.000470922 - 0.962709010
272 RY*(2)H15 s(98.44%)p0.02(1.56%) 0.000206155 - 1.828104425
273 RY*(3)H15 s(0.47%)p99.99(99.53%) 0.000134575 - 1.832984410
274 RY*(4)H15 s(8.92%)p10.21(91.08%) 0.000069556 - 2.028873567
275 RY*(5)H15 s(4.19%)p22.85(95.81%) 0.000028944 - 2.446220402
276 RY*(1)H16 s(90.24%)p0.11(9.76%) 0.000470616 - 0.698189762
277 RY*(2)H16 s(99.50%)p0.01(0.50%) 0.000230955 - 1.935856651
278 RY*(3)H16 s(0.39%)p99.99(99.61%) 0.000113273 - 1.829699130
279 RY*(4)H16 s(6.60%)p14.15(93.40%) 0.000063015 - 2.071624743
280 RY*(5)H16 s(3.31%)p29.25(96.69%) 0.000027795 - 2.475707073
281 RY*(1)C17 s(0.04%)p99.99(91.06%)d99.99(8.91%) 0.002258201 - 0.776406301
282 RY*(2)C17 s(2.68%)p32.43(86.96%)d3.86(10.36%) 0.002018630 - 0.848829907
283 RY*(3)C17 s(64.53%)p0.53(33.97%)d0.02(1.49%) 0.000814385 - 1.235118221
284 RY*(4)C17 s(14.43%)p4.49(64.84%)d1.44(20.74%) 0.000440871 - 0.898816725
285 RY*(5)C17 s(4.64%)p3.54(16.39%)d17.03(78.97%) 0.000301392 - 0.802822589
286 RY*(6)C17 s(0.08%)p78.75(6.69%)d99.99(93.23%) 0.000229938 - 0.970158901
287 RY*(7)C17 s(0.95%)p24.93(23.59%)d79.75(75.46%) 0.000176597 - 0.985413792
288 RY*(8)C17 s(10.65%)p2.37(25.26%)d6.02(64.10%) 0.000084918 - 1.247749159
289 RY*(9)C17 s(12.59%)p4.66(58.69%)d2.28(28.72%) 0.000060148 - 1.562816588
290 RY*(10)C17 s(1.39%)p38.44(53.41%)d32.54(45.20%) 0.000036962 - 2.410372936
291 RY*(11)C17 s(2.01%)p35.93(72.17%)d12.85(25.82%) 0.000014887 - 2.577305550
292 RY*(12)C17 s(12.58%)p6.23(78.35%)d0.72(9.07%) 0.000006449 - 1.669822854
293 RY*(13)C17 s(58.35%)p0.55(32.36%)d0.16(9.29%) 0.000005260 - 0.521749041
294 RY*(14)C17 s(0.68%)p99.99(85.25%)d20.70(14.07%) 0.000014255 - 2.588515696
295 RY*(15)C17 s(2.76%)p5.31(14.63%)d29.95(82.61%) 0.000010322 - 2.507597256
296 RY*(16)C17 s(3.95%)p1.40(5.54%)d22.89(90.51%) 0.000005021 - 2.962368987
297 RY*(17)C17 s(4.66%)p6.76(31.53%)d13.69(63.81%) 0.000007889 - 1.088933045
298 RY*(18)C17 s(3.85%)p19.81(76.20%)d5.19(19.96%) 0.000013758 - 1.039191315
299 RY*(19)C17 s(2.31%)p7.87(18.18%)d34.41(79.51%) 0.000001771 - 3.128212895
300 RY*(20)C17 s(0.08%)p99.99(10.88%)d99.99(89.04%) 0.000008600 - 3.078243938
301 RY*(21)C17 s(96.28%)p0.03(2.91%)d0.01(0.81%) 0.000000184 - 22.278228837
302 RY*(22)C17 s(0.54%)p21.60(11.75%)d99.99(87.71%) 0.000002058 - 3.209771534
303 RY*(1)H18 s(79.82%)p0.25(20.18%) 0.000298203 - 1.004148721
304 RY*(2)H18 s(97.35%)p0.03(2.65%) 0.000171744 - 1.912238184
305 RY*(3)H18 s(2.07%)p47.23(97.93%) 0.000130043 - 1.836354385
306 RY*(4)H18 s(8.15%)p11.26(91.85%) 0.000060265 - 2.190991377
307 RY*(5)H18 s(12.63%)p6.92(87.37%) 0.000023184 - 2.156588249
308 RY*(1)H19 s(90.24%)p0.11(9.76%) 0.000470616 - 0.698189763
309 RY*(2)H19 s(99.50%)p0.01(0.50%) 0.000230955 - 1.935856650
310 RY*(3)H19 s(0.39%)p99.99(99.61%) 0.000113273 - 1.829699130
311 RY*(4)H19 s(6.60%)p14.15(93.40%) 0.000063015 - 2.071624743
312 RY*(5)H19 s(3.31%)p29.25(96.69%) 0.000027795 - 2.475707073
313 RY*(1)H20 s(88.01%)p0.14(11.99%) 0.000470922 - 0.962709010
314 RY*(2)H20 s(98.44%)p0.02(1.56%) 0.000206155 - 1.828104425
315 RY*(3)H20 s(0.47%)p99.99(99.53%) 0.000134575 - 1.832984410
316 RY*(4)H20 s(8.92%)p10.21(91.08%) 0.000069556 - 2.028873567
317 RY*(5)H20 s(4.19%)p22.85(95.81%) 0.000028944 - 2.446220402
318 RY*(1)C21 s(0.05%)p99.99(92.82%)d99.99(7.13%) 0.002497768 - 0.810450852
319 RY*(2)C21 s(0.00%)p1.00(91.01%)d0.10(8.99%) 0.002419255 - 0.748890440
320 RY*(3)C21 s(66.51%)p0.47(31.52%)d0.03(1.96%) 0.000934406 - 1.273010426
321 RY*(4)C21 s(12.56%)p3.27(41.05%)d3.70(46.40%) 0.000585328 - 0.837354482
322 RY*(5)C21 s(9.91%)p4.34(43.06%)d4.74(47.02%) 0.000353074 - 0.979645324
323 RY*(6)C21 s(0.00%)p1.00(14.43%)d5.93(85.57%) 0.000252162 - 0.783627674
324 RY*(7)C21 s(12.08%)p1.09(13.14%)d6.19(74.78%) 0.000132482 - 1.435954504
325 RY*(8)C21 s(0.00%)p1.00(19.58%)d4.11(80.42%) 0.000101008 - 0.972512500
326 RY*(9)C21 s(7.79%)p8.43(65.66%)d3.41(26.55%) 0.000054484 - 2.408112758
327 RY*(10)C21 s(0.45%)p58.42(26.19%)d99.99(73.36%) 0.000027035 - 2.085964045
328 RY*(11)C21 s(0.00%)p1.00(84.85%)d0.18(15.15%) 0.000020177 - 2.787750436
329 RY*(12)C21 s(23.16%)p2.90(67.11%)d0.42(9.72%) 0.000006546 - 1.917325604
330 RY*(13)C21 s(55.45%)p0.42(23.17%)d0.39(21.38%) 0.000004974 - 0.913338540
331 RY*(14)C21 s(0.73%)p93.24(68.05%)d42.78(31.22%) 0.000005068 - 0.820982886
332 RY*(15)C21 s(3.75%)p19.96(74.87%)d5.70(21.38%) 0.000005475 - 2.821453697
333 RY*(16)C21 s(0.00%)p1.00(12.06%)d7.29(87.94%) 0.000000247 - 3.179943381
334 RY*(17)C21 s(99.42%)p0.00(0.45%)d0.00(0.12%) 0.000000274 - 22.866967596
335 RY*(18)C21 s(0.00%)p1.00(7.88%)d11.69(92.12%) 0.000000388 - 3.267408100
336 RY*(19)C21 s(1.80%)p21.75(39.08%)d32.91(59.12%) 0.000006953 - 1.015219750
337 RY*(20)C21 s(5.28%)p1.99(10.49%)d15.95(84.22%) 0.000007434 - 2.777606384
338 RY*(21)C21 s(0.00%)p1.00(70.34%)d0.42(29.66%) 0.000003785 - 0.600971404
339 RY*(22)C21 s(1.06%)p3.56(3.78%)d89.45(95.15%) 0.000002231 - 3.211354901
340 RY*(1)H22 s(87.73%)p0.14(12.27%) 0.000514973 - 0.915007395
341 RY*(2)H22 s(96.32%)p0.04(3.68%) 0.000207852 - 1.887543028
342 RY*(3)H22 s(2.65%)p36.74(97.35%) 0.000124528 - 1.851209695
343 RY*(4)H22 s(6.33%)p14.81(93.67%) 0.000054517 - 2.324770267
344 RY*(5)H22 s(7.01%)p13.26(92.99%) 0.000031887 - 2.190459395
345 RY*(1)H23 s(87.73%)p0.14(12.27%) 0.000514973 - 0.915007395
346 RY*(2)H23 s(96.32%)p0.04(3.68%) 0.000207852 - 1.887543028
347 RY*(3)H23 s(2.65%)p36.74(97.35%) 0.000124528 - 1.851209695
348 RY*(4)H23 s(6.33%)p14.81(93.67%) 0.000054517 - 2.324770267
349 RY*(5)H23 s(7.01%)p13.26(92.99%) 0.000031887 - 2.190459395
350 RY*(1)H24 s(87.45%)p0.14(12.55%) 0.000398773 - 0.716031690
351 RY*(2)H24 s(99.34%)p0.01(0.66%) 0.000250651 - 2.037187472
352 RY*(3)H24 s(0.00%)p1.00(100.00%) 0.000125344 - 1.802407720
353 RY*(4)H24 s(9.32%)p9.73(90.68%) 0.000053199 - 2.010697943
354 RY*(5)H24 s(3.92%)p24.49(96.08%) 0.000029039 - 2.524840015

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)N1-C2 4785, 4786 1.981116355 - -0.907083878
2 BD(1)N1-C13 4787, 4788 1.981264923 - -0.889621865
3 BD(1)N1-C17 4789, 4790 1.981264923 - -0.889621865
4 BD(1)N1-C21 4791, 4792 1.984602123 - -0.898160790
5 BD(1)C2-C3 4793, 4794 1.973097635 - -0.872210072
6 BD(1)C2-C7 4795, 4796 1.974331772 - -0.876517566
7 BD(2)C2-C7 4797, 4798 1.721943622 - -0.425459226
8 BD(1)C3-C4 4799, 4800 1.972516469 - -0.847636698
9 BD(2)C3-C4 4801, 4802 1.657911257 - -0.399994618
10 BD(1)C3-H12 4803, 4804 1.974618566 - -0.676463392
11 BD(1)C4-C5 4805, 4806 1.979506304 - -0.838699180
12 BD(1)C4-H11 4807, 4808 1.977718973 - -0.651527237
13 BD(1)C5-C6 4809, 4810 1.979873397 - -0.841418566
14 BD(2)C5-C6 4811, 4812 1.626749490 - -0.388693044
15 BD(1)C5-H10 4813, 4814 1.978059647 - -0.647710878
16 BD(1)C6-C7 4815, 4816 1.971651662 - -0.842875597
17 BD(1)C6-H9 4817, 4818 1.977564643 - -0.650613837
18 BD(1)C7-H8 4819, 4820 1.973519438 - -0.674839189
19 BD(1)C13-H14 4821, 4822 1.990154890 - -0.701081378
20 BD(1)C13-H15 4823, 4824 1.990308753 - -0.704992499
21 BD(1)C13-H16 4825, 4826 1.989659471 - -0.703480272
22 BD(1)C17-H18 4827, 4828 1.990154890 - -0.701081378
23 BD(1)C17-H19 4829, 4830 1.989659471 - -0.703480272
24 BD(1)C17-H20 4831, 4832 1.990308753 - -0.704992499
25 BD(1)C21-H22 4833, 4834 1.990505290 - -0.706179064
26 BD(1)C21-H23 4835, 4836 1.990505290 - -0.706179064
27 BD(1)C21-H24 4837, 4838 1.989190291 - -0.704690178
28 CR(1)N1 4839 1.999457918 - -14.444366325
29 CR(1)C2 4840 1.998848337 - -10.243678202
30 CR(1)C3 4841 1.998997968 - -10.184280142
31 CR(1)C4 4842 1.999161236 - -10.175547254
32 CR(1)C5 4843 1.999150300 - -10.170218613
33 CR(1)C6 4844 1.999160954 - -10.174975369
34 CR(1)C7 4845 1.998991138 - -10.184147966
35 CR(1)C13 4846 1.999284229 - -10.247195425
36 CR(1)C17 4847 1.999284229 - -10.247195425
37 CR(1)C21 4848 1.999298506 - -10.247737236
38 RY*(1)N1 4849 0.002958395 - 1.185389862
39 RY*(2)N1 4850 0.000825728 - 1.449679386
40 RY*(3)N1 4851 0.000782105 - 1.848563857
41 RY*(4)N1 4852 0.000743794 - 1.427338060
42 RY*(5)N1 4853 0.000672932 - 1.631363031
43 RY*(6)N1 4854 0.000507530 - 1.515926176
44 RY*(7)N1 4855 0.000279273 - 1.559242977
45 RY*(8)N1 4856 0.000252869 - 1.128234493
46 RY*(9)N1 4857 0.000217248 - 2.192037744
47 RY*(10)N1 4858 0.000146205 - 1.686860173
48 RY*(11)N1 4859 0.000130418 - 1.399884979
49 RY*(12)N1 4860 0.000092382 - 3.425455094
50 RY*(13)N1 4861 0.000071106 - 2.823981827
51 RY*(14)N1 4862 0.000054327 - 3.651745339
52 RY*(15)N1 4863 0.000054254 - 3.252320796
53 RY*(16)N1 4864 0.000027166 - 2.710659901
54 RY*(17)N1 4865 0.000020748 - 6.161239447
55 RY*(18)N1 4866 0.000010892 - 3.213459260
56 RY*(19)N1 4867 0.000012587 - 3.854390247
57 RY*(20)N1 4868 0.000002748 - 3.733444264
58 RY*(21)N1 4869 0.000011240 - 4.098585745
59 RY*(22)N1 4870 0.000000185 - 30.228733299
60 RY*(1)C2 4871 0.005778902 - 1.176409616
61 RY*(2)C2 4872 0.005548510 - 1.147147603
62 RY*(3)C2 4873 0.003602805 - 0.687747476
63 RY*(4)C2 4874 0.002167464 - 0.826627844
64 RY*(5)C2 4875 0.001184519 - 1.849738998
65 RY*(6)C2 4876 0.000867763 - 2.213688622
66 RY*(7)C2 4877 0.000704179 - 0.701057630
67 RY*(8)C2 4878 0.000685612 - 2.367646393
68 RY*(9)C2 4879 0.000361990 - 0.906958274
69 RY*(10)C2 4880 0.000343807 - 1.998919181
70 RY*(11)C2 4881 0.000261760 - 2.920755813
71 RY*(12)C2 4882 0.000119934 - 1.662524389
72 RY*(13)C2 4883 0.000098942 - 1.479965488
73 RY*(14)C2 4884 0.000077851 - 2.364044192
74 RY*(15)C2 4885 0.000057234 - 1.903708237
75 RY*(16)C2 4886 0.000046885 - 3.460523200
76 RY*(17)C2 4887 0.000052254 - 2.406194032
77 RY*(18)C2 4888 0.000029302 - 3.345742470
78 RY*(19)C2 4889 0.000002401 - 20.281427494
79 RY*(20)C2 4890 0.000007087 - 2.205016275
80 RY*(21)C2 4891 0.000001170 - 2.574312521
81 RY*(22)C2 4892 0.000008139 - 3.428192560
82 RY*(1)C3 4893 0.005393256 - 1.194183682
83 RY*(2)C3 4894 0.001844065 - 1.278072970
84 RY*(3)C3 4895 0.001586292 - 0.580614845
85 RY*(4)C3 4896 0.000844499 - 1.672526399
86 RY*(5)C3 4897 0.000465617 - 1.991510871
87 RY*(6)C3 4898 0.000417387 - 1.644583945
88 RY*(7)C3 4899 0.000227463 - 1.804344051
89 RY*(8)C3 4900 0.000114823 - 1.803078781
90 RY*(9)C3 4901 0.000076882 - 2.371454455
91 RY*(10)C3 4902 0.000081708 - 0.873652113
92 RY*(11)C3 4903 0.000049978 - 3.581034067
93 RY*(12)C3 4904 0.000023359 - 0.720630909
94 RY*(13)C3 4905 0.000020806 - 2.734331537
95 RY*(14)C3 4906 0.000024399 - 1.206836373
96 RY*(15)C3 4907 0.000016288 - 2.968139664
97 RY*(16)C3 4908 0.000020169 - 2.432070971
98 RY*(17)C3 4909 0.000002870 - 3.015165354
99 RY*(18)C3 4910 0.000007353 - 2.601336934
100 RY*(19)C3 4911 0.000001180 - 17.030283031
101 RY*(20)C3 4912 0.000001241 - 2.695870317
102 RY*(21)C3 4913 0.000002863 - 2.577323950
103 RY*(22)C3 4914 0.000003750 - 3.368229595
104 RY*(1)C4 4915 0.006447279 - 1.116674486
105 RY*(2)C4 4916 0.002154641 - 1.140545269
106 RY*(3)C4 4917 0.000967637 - 0.443610777
107 RY*(4)C4 4918 0.000660700 - 1.945267070
108 RY*(5)C4 4919 0.000464156 - 1.921243569
109 RY*(6)C4 4920 0.000366718 - 2.349224615
110 RY*(7)C4 4921 0.000136136 - 1.671352524
111 RY*(8)C4 4922 0.000129297 - 2.102012022
112 RY*(9)C4 4923 0.000037556 - 3.284853546
113 RY*(10)C4 4924 0.000046324 - 1.971297747
114 RY*(11)C4 4925 0.000038490 - 3.225840139
115 RY*(12)C4 4926 0.000021052 - 2.320855229
116 RY*(13)C4 4927 0.000007796 - 1.864601047
117 RY*(14)C4 4928 0.000011751 - 1.343640061
118 RY*(15)C4 4929 0.000008242 - 1.365045445
119 RY*(16)C4 4930 0.000001643 - 2.855535292
120 RY*(17)C4 4931 0.000003975 - 2.894654127
121 RY*(18)C4 4932 0.000007333 - 1.442168591
122 RY*(19)C4 4933 0.000009976 - 0.410636915
123 RY*(20)C4 4934 0.000000459 - 17.670288408
124 RY*(21)C4 4935 0.000006377 - 2.650331580
125 RY*(22)C4 4936 0.000002249 - 3.356618810
126 RY*(1)C5 4937 0.006004347 - 1.150549194
127 RY*(2)C5 4938 0.002156848 - 1.199133510
128 RY*(3)C5 4939 0.000653601 - 0.316203840
129 RY*(4)C5 4940 0.000638286 - 1.939042170
130 RY*(5)C5 4941 0.000598465 - 1.448213609
131 RY*(6)C5 4942 0.000326236 - 2.781352708
132 RY*(7)C5 4943 0.000115123 - 2.020138362
133 RY*(8)C5 4944 0.000100520 - 2.711145779
134 RY*(9)C5 4945 0.000043372 - 1.330851111
135 RY*(10)C5 4946 0.000044350 - 2.894474856
136 RY*(11)C5 4947 0.000016675 - 3.505893601
137 RY*(12)C5 4948 0.000020269 - 2.405824622
138 RY*(13)C5 4949 0.000019906 - 2.688711758
139 RY*(14)C5 4950 0.000010929 - 0.382551431
140 RY*(15)C5 4951 0.000000297 - 2.650662651
141 RY*(16)C5 4952 0.000000694 - 1.447313056
142 RY*(17)C5 4953 0.000001188 - 1.325185553
143 RY*(18)C5 4954 0.000000410 - 2.576682557
144 RY*(19)C5 4955 0.000003301 - 1.787776975
145 RY*(20)C5 4956 0.000000312 - 18.632825828
146 RY*(21)C5 4957 0.000000991 - 1.086860430
147 RY*(22)C5 4958 0.000000674 - 3.185349417
148 RY*(1)C6 4959 0.006426631 - 1.116290032
149 RY*(2)C6 4960 0.002117112 - 1.185415402
150 RY*(3)C6 4961 0.000886144 - 0.388498192
151 RY*(4)C6 4962 0.000662178 - 1.920579072
152 RY*(5)C6 4963 0.000477896 - 1.858413093
153 RY*(6)C6 4964 0.000377809 - 2.424632273
154 RY*(7)C6 4965 0.000127007 - 1.451792132
155 RY*(8)C6 4966 0.000105845 - 3.619448372
156 RY*(9)C6 4967 0.000053473 - 1.591084016
157 RY*(10)C6 4968 0.000046333 - 2.537039167
158 RY*(11)C6 4969 0.000019281 - 2.083626677
159 RY*(12)C6 4970 0.000024844 - 2.596371684
160 RY*(13)C6 4971 0.000025185 - 3.136495698
161 RY*(14)C6 4972 0.000004350 - 3.455480862
162 RY*(15)C6 4973 0.000001130 - 17.608574305
163 RY*(16)C6 4974 0.000003700 - 1.885794342
164 RY*(17)C6 4975 0.000004922 - 1.081366456
165 RY*(18)C6 4976 0.000002025 - 2.695820301
166 RY*(19)C6 4977 0.000009241 - 0.362255364
167 RY*(20)C6 4978 0.000002048 - 2.655454550
168 RY*(21)C6 4979 0.000001537 - 0.702853064
169 RY*(22)C6 4980 0.000000796 - 3.129492632
170 RY*(1)C7 4981 0.005115610 - 1.189173479
171 RY*(2)C7 4982 0.001801135 - 0.549754963
172 RY*(3)C7 4983 0.001734310 - 1.455206423
173 RY*(4)C7 4984 0.000830004 - 1.808700450
174 RY*(5)C7 4985 0.000467085 - 1.571399539
175 RY*(6)C7 4986 0.000406116 - 1.631217502
176 RY*(7)C7 4987 0.000206717 - 1.872071889
177 RY*(8)C7 4988 0.000121960 - 0.721119344
178 RY*(9)C7 4989 0.000102118 - 1.698498681
179 RY*(10)C7 4990 0.000075619 - 2.670239579
180 RY*(11)C7 4991 0.000037892 - 3.484583890
181 RY*(12)C7 4992 0.000033271 - 3.327168891
182 RY*(13)C7 4993 0.000041103 - 1.790155410
183 RY*(14)C7 4994 0.000015651 - 2.183120075
184 RY*(15)C7 4995 0.000024418 - 1.946031762
185 RY*(16)C7 4996 0.000000678 - 3.162926503
186 RY*(17)C7 4997 0.000002931 - 18.009592308
187 RY*(18)C7 4998 0.000003282 - 2.630993611
188 RY*(19)C7 4999 0.000004064 - 2.011507787
189 RY*(20)C7 5000 0.000002450 - 2.300416285
190 RY*(21)C7 5001 0.000009394 - 0.826030221
191 RY*(22)C7 5002 0.000001522 - 3.360579838
192 RY*(1)H8 5003 0.000481457 - 1.354894345
193 RY*(2)H8 5004 0.000211115 - 1.822109740
194 RY*(3)H8 5005 0.000146763 - 1.603263545
195 RY*(4)H8 5006 0.000049608 - 2.458027334
196 RY*(5)H8 5007 0.000055182 - 2.613864563
197 RY*(1)H9 5008 0.000353862 - 1.067248803
198 RY*(2)H9 5009 0.000194894 - 1.788843837
199 RY*(3)H9 5010 0.000173069 - 1.983982353
200 RY*(4)H9 5011 0.000042893 - 2.504916197
201 RY*(5)H9 5012 0.000045386 - 2.470411717
202 RY*(1)H10 5013 0.000302043 - 1.140407943
203 RY*(2)H10 5014 0.000196966 - 1.797129952
204 RY*(3)H10 5015 0.000177083 - 1.961094245
205 RY*(4)H10 5016 0.000036149 - 2.474785120
206 RY*(5)H10 5017 0.000043348 - 2.437886403
207 RY*(1)H11 5018 0.000363369 - 1.062083338
208 RY*(2)H11 5019 0.000192067 - 1.789361833
209 RY*(3)H11 5020 0.000172115 - 2.005320506
210 RY*(4)H11 5021 0.000046315 - 2.449335321
211 RY*(5)H11 5022 0.000039423 - 2.528472297
212 RY*(1)H12 5023 0.000474970 - 1.387752565
213 RY*(2)H12 5024 0.000229530 - 1.819718717
214 RY*(3)H12 5025 0.000129378 - 1.795680023
215 RY*(4)H12 5026 0.000036796 - 2.484809415
216 RY*(5)H12 5027 0.000042896 - 2.463546955
217 RY*(1)C13 5028 0.002258201 - 0.776406301
218 RY*(2)C13 5029 0.002018630 - 0.848829907
219 RY*(3)C13 5030 0.000814385 - 1.235118221
220 RY*(4)C13 5031 0.000440871 - 0.898816725
221 RY*(5)C13 5032 0.000301392 - 0.802822589
222 RY*(6)C13 5033 0.000229938 - 0.970158901
223 RY*(7)C13 5034 0.000176597 - 0.985413792
224 RY*(8)C13 5035 0.000084918 - 1.247749171
225 RY*(9)C13 5036 0.000060148 - 1.562816576
226 RY*(10)C13 5037 0.000036962 - 2.410372928
227 RY*(11)C13 5038 0.000014887 - 2.577305549
228 RY*(12)C13 5039 0.000006449 - 1.669822820
229 RY*(13)C13 5040 0.000005260 - 0.521749040
230 RY*(14)C13 5041 0.000014255 - 2.588515700
231 RY*(15)C13 5042 0.000010322 - 2.507597261
232 RY*(16)C13 5043 0.000005021 - 2.962368982
233 RY*(17)C13 5044 0.000007889 - 1.088933045
234 RY*(18)C13 5045 0.000013758 - 1.039191349
235 RY*(19)C13 5046 0.000001771 - 3.128212920
236 RY*(20)C13 5047 0.000008600 - 3.078243943
237 RY*(21)C13 5048 0.000000184 - 22.278228818
238 RY*(22)C13 5049 0.000002058 - 3.209771528
239 RY*(1)H14 5050 0.000298203 - 1.004148722
240 RY*(2)H14 5051 0.000171744 - 1.912238183
241 RY*(3)H14 5052 0.000130043 - 1.836354385
242 RY*(4)H14 5053 0.000060265 - 2.190991378
243 RY*(5)H14 5054 0.000023184 - 2.156588248
244 RY*(1)H15 5055 0.000470922 - 0.962709010
245 RY*(2)H15 5056 0.000206155 - 1.828104425
246 RY*(3)H15 5057 0.000134575 - 1.832984410
247 RY*(4)H15 5058 0.000069556 - 2.028873567
248 RY*(5)H15 5059 0.000028944 - 2.446220402
249 RY*(1)H16 5060 0.000470616 - 0.698189762
250 RY*(2)H16 5061 0.000230955 - 1.935856651
251 RY*(3)H16 5062 0.000113273 - 1.829699130
252 RY*(4)H16 5063 0.000063015 - 2.071624743
253 RY*(5)H16 5064 0.000027795 - 2.475707073
254 RY*(1)C17 5065 0.002258201 - 0.776406301
255 RY*(2)C17 5066 0.002018630 - 0.848829907
256 RY*(3)C17 5067 0.000814385 - 1.235118221
257 RY*(4)C17 5068 0.000440871 - 0.898816725
258 RY*(5)C17 5069 0.000301392 - 0.802822589
259 RY*(6)C17 5070 0.000229938 - 0.970158901
260 RY*(7)C17 5071 0.000176597 - 0.985413792
261 RY*(8)C17 5072 0.000084918 - 1.247749159
262 RY*(9)C17 5073 0.000060148 - 1.562816588
263 RY*(10)C17 5074 0.000036962 - 2.410372936
264 RY*(11)C17 5075 0.000014887 - 2.577305550
265 RY*(12)C17 5076 0.000006449 - 1.669822854
266 RY*(13)C17 5077 0.000005260 - 0.521749041
267 RY*(14)C17 5078 0.000014255 - 2.588515696
268 RY*(15)C17 5079 0.000010322 - 2.507597256
269 RY*(16)C17 5080 0.000005021 - 2.962368987
270 RY*(17)C17 5081 0.000007889 - 1.088933045
271 RY*(18)C17 5082 0.000013758 - 1.039191315
272 RY*(19)C17 5083 0.000001771 - 3.128212895
273 RY*(20)C17 5084 0.000008600 - 3.078243938
274 RY*(21)C17 5085 0.000000184 - 22.278228837
275 RY*(22)C17 5086 0.000002058 - 3.209771534
276 RY*(1)H18 5087 0.000298203 - 1.004148721
277 RY*(2)H18 5088 0.000171744 - 1.912238184
278 RY*(3)H18 5089 0.000130043 - 1.836354385
279 RY*(4)H18 5090 0.000060265 - 2.190991377
280 RY*(5)H18 5091 0.000023184 - 2.156588249
281 RY*(1)H19 5092 0.000470616 - 0.698189763
282 RY*(2)H19 5093 0.000230955 - 1.935856650
283 RY*(3)H19 5094 0.000113273 - 1.829699130
284 RY*(4)H19 5095 0.000063015 - 2.071624743
285 RY*(5)H19 5096 0.000027795 - 2.475707073
286 RY*(1)H20 5097 0.000470922 - 0.962709010
287 RY*(2)H20 5098 0.000206155 - 1.828104425
288 RY*(3)H20 5099 0.000134575 - 1.832984410
289 RY*(4)H20 5100 0.000069556 - 2.028873567
290 RY*(5)H20 5101 0.000028944 - 2.446220402
291 RY*(1)C21 5102 0.002497768 - 0.810450852
292 RY*(2)C21 5103 0.002419255 - 0.748890440
293 RY*(3)C21 5104 0.000934406 - 1.273010426
294 RY*(4)C21 5105 0.000585328 - 0.837354482
295 RY*(5)C21 5106 0.000353074 - 0.979645324
296 RY*(6)C21 5107 0.000252162 - 0.783627674
297 RY*(7)C21 5108 0.000132482 - 1.435954504
298 RY*(8)C21 5109 0.000101008 - 0.972512500
299 RY*(9)C21 5110 0.000054484 - 2.408112758
300 RY*(10)C21 5111 0.000027035 - 2.085964045
301 RY*(11)C21 5112 0.000020177 - 2.787750436
302 RY*(12)C21 5113 0.000006546 - 1.917325604
303 RY*(13)C21 5114 0.000004974 - 0.913338540
304 RY*(14)C21 5115 0.000005068 - 0.820982886
305 RY*(15)C21 5116 0.000005475 - 2.821453697
306 RY*(16)C21 5117 0.000000247 - 3.179943381
307 RY*(17)C21 5118 0.000000274 - 22.866967596
308 RY*(18)C21 5119 0.000000388 - 3.267408100
309 RY*(19)C21 5120 0.000006953 - 1.015219750
310 RY*(20)C21 5121 0.000007434 - 2.777606384
311 RY*(21)C21 5122 0.000003785 - 0.600971404
312 RY*(22)C21 5123 0.000002231 - 3.211354901
313 RY*(1)H22 5124 0.000514973 - 0.915007395
314 RY*(2)H22 5125 0.000207852 - 1.887543028
315 RY*(3)H22 5126 0.000124528 - 1.851209695
316 RY*(4)H22 5127 0.000054517 - 2.324770267
317 RY*(5)H22 5128 0.000031887 - 2.190459395
318 RY*(1)H23 5129 0.000514973 - 0.915007395
319 RY*(2)H23 5130 0.000207852 - 1.887543028
320 RY*(3)H23 5131 0.000124528 - 1.851209695
321 RY*(4)H23 5132 0.000054517 - 2.324770267
322 RY*(5)H23 5133 0.000031887 - 2.190459395
323 RY*(1)H24 5134 0.000398773 - 0.716031690
324 RY*(2)H24 5135 0.000250651 - 2.037187472
325 RY*(3)H24 5136 0.000125344 - 1.802407720
326 RY*(4)H24 5137 0.000053199 - 2.010697943
327 RY*(5)H24 5138 0.000029039 - 2.524840015
328 BD*(1)N1-C2 0.054970493 - 0.095565306
329 BD*(1)N1-C13 0.021085624 - 0.057899950
330 BD*(1)N1-C17 0.021085624 - 0.057899950
331 BD*(1)N1-C21 0.018500081 - 0.066483095
332 BD*(1)C2-C3 0.023205805 - 0.404221020
333 BD*(1)C2-C7 0.023280341 - 0.411788400
334 BD*(2)C2-C7 0.391327498 - -0.133302272
335 BD*(1)C3-C4 0.014958078 - 0.426880275
336 BD*(2)C3-C4 0.309002664 - -0.116229525
337 BD*(1)C3-H12 0.014039950 - 0.279840591
338 BD*(1)C4-C5 0.015204569 - 0.432149907
339 BD*(1)C4-H11 0.012703608 - 0.304568292
340 BD*(1)C5-C6 0.015062512 - 0.438481753
341 BD*(2)C5-C6 0.279473890 - -0.104054327
342 BD*(1)C5-H10 0.012934522 - 0.312554235
343 BD*(1)C6-C7 0.014979905 - 0.422814951
344 BD*(1)C6-H9 0.012632481 - 0.306110919
345 BD*(1)C7-H8 0.013565343 - 0.286380283
346 BD*(1)C13-H14 0.004353931 - 0.233666142
347 BD*(1)C13-H15 0.004867582 - 0.234975699
348 BD*(1)C13-H16 0.005409395 - 0.227269706
349 BD*(1)C17-H18 0.004353931 - 0.233666142
350 BD*(1)C17-H19 0.005409395 - 0.227269706
351 BD*(1)C17-H20 0.004867582 - 0.234975699
352 BD*(1)C21-H22 0.005176218 - 0.230850030
353 BD*(1)C21-H23 0.005176218 - 0.230850030
354 BD*(1)C21-H24 0.004762106 - 0.231136713

Quote

WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979