WebMO Job Summary

385314: C7H13O2N TS2, 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 C7H13NO2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -479.905073087 Hartree
Dipole Moment 1.2377 Debye
Server class (386897)
CPU time 391.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.9201251 0.13076129820
b 0.4558321 0.01520492220
c 0.4467956 0.01490349701

Partial Charges

Atom Symbol Charge
1 C -0.256793  
2 N -0.066567  
3 C -0.262334  
4 C -0.037752  
5 C 0.549507  
6 O -0.473817  
7 O -0.425929  
8 C 0.165556  
9 C -0.489930  
10 H 0.126813  
11 H 0.123981  
12 H 0.123981  
13 H 0.128145  
14 H 0.128145  
15 H 0.103719  
16 H 0.119747  
17 C -0.256793  
18 H 0.109932  
19 H 0.125362  
20 H 0.114866  
21 H 0.114866  
22 H 0.125362  
23 H 0.109932  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.16759
2 - 2 - -19.10659
3 - 2 - -14.32329
4 - 2 - -10.29977
5 - 2 - -10.22872
6 - 2 - -10.21633
7 - 2 - -10.19736
8 - 2 - -10.19735
9 - 2 - -10.18239
10 - 2 - -10.17027
11 - 2 - -1.10561
12 - 2 - -1.01861
13 - 2 - -0.94387
14 - 2 - -0.8001
15 - 2 - -0.77101
16 - 2 - -0.71729
17 - 2 - -0.68373
18 - 2 - -0.63973
19 - 2 - -0.58794
20 - 2 - -0.55597
21 - 2 - -0.52634
22 - 2 - -0.497
23 - 2 - -0.48922
24 - 2 - -0.47428
25 - 2 - -0.46496
26 - 2 - -0.45569
27 - 2 - -0.42838
28 - 2 - -0.41451
29 - 2 - -0.40488
30 - 2 - -0.40466
31 - 2 - -0.39875
32 - 2 - -0.38108
33 - 2 - -0.37883
34 - 2 - -0.36933
35 - 2 - -0.35801
36 - 2 - -0.3075
37 - 2 - -0.28301
38 - 2 - -0.28229
39 - 2 - -0.23844
40 - 0 - -0.05203
41 - 0 - 0.0024
42 - 0 - 0.00849
43 - 0 - 0.02652
44 - 0 - 0.02729
45 - 0 - 0.02907
46 - 0 - 0.03702
47 - 0 - 0.04107
48 - 0 - 0.04937
49 - 0 - 0.05384
50 - 0 - 0.05564
51 - 0 - 0.06593
52 - 0 - 0.06699
53 - 0 - 0.07023
54 - 0 - 0.0794
55 - 0 - 0.08061
56 - 0 - 0.08627
57 - 0 - 0.08905
58 - 0 - 0.09918
59 - 0 - 0.10988
60 - 0 - 0.11941
61 - 0 - 0.1234
62 - 0 - 0.1307
63 - 0 - 0.13293
64 - 0 - 0.14186
65 - 0 - 0.14768
66 - 0 - 0.14959
67 - 0 - 0.15808
68 - 0 - 0.16371
69 - 0 - 0.17649
70 - 0 - 0.18814
71 - 0 - 0.18943
72 - 0 - 0.1918
73 - 0 - 0.20046
74 - 0 - 0.20659
75 - 0 - 0.20712
76 - 0 - 0.21443
77 - 0 - 0.21742
78 - 0 - 0.22292
79 - 0 - 0.22363
80 - 0 - 0.22882
81 - 0 - 0.23504
82 - 0 - 0.24448
83 - 0 - 0.24763
84 - 0 - 0.25215
85 - 0 - 0.25648
86 - 0 - 0.26541
87 - 0 - 0.26853
88 - 0 - 0.27096
89 - 0 - 0.28324
90 - 0 - 0.29004
91 - 0 - 0.29244
92 - 0 - 0.30725
93 - 0 - 0.30898
94 - 0 - 0.30975
95 - 0 - 0.32136
96 - 0 - 0.343
97 - 0 - 0.35341
98 - 0 - 0.37395
99 - 0 - 0.37896
100 - 0 - 0.38793
101 - 0 - 0.39603
102 - 0 - 0.40911
103 - 0 - 0.41629
104 - 0 - 0.43719
105 - 0 - 0.45308
106 - 0 - 0.47322
107 - 0 - 0.47459
108 - 0 - 0.47973
109 - 0 - 0.48698
110 - 0 - 0.49287
111 - 0 - 0.50351
112 - 0 - 0.51751
113 - 0 - 0.53272
114 - 0 - 0.54774
115 - 0 - 0.55023
116 - 0 - 0.55919
117 - 0 - 0.57016
118 - 0 - 0.5752
119 - 0 - 0.58557
120 - 0 - 0.59594
121 - 0 - 0.59797
122 - 0 - 0.60989
123 - 0 - 0.61095
124 - 0 - 0.62131
125 - 0 - 0.62524
126 - 0 - 0.64566
127 - 0 - 0.64757
128 - 0 - 0.65668
129 - 0 - 0.65842
130 - 0 - 0.66773
131 - 0 - 0.68499
132 - 0 - 0.69271
133 - 0 - 0.7008
134 - 0 - 0.7049
135 - 0 - 0.71135
136 - 0 - 0.71189
137 - 0 - 0.72851
138 - 0 - 0.73997
139 - 0 - 0.75399
140 - 0 - 0.76153
141 - 0 - 0.78997
142 - 0 - 0.79303
143 - 0 - 0.80324
144 - 0 - 0.81335
145 - 0 - 0.83039
146 - 0 - 0.84185
147 - 0 - 0.86112
148 - 0 - 0.89639
149 - 0 - 0.89742
150 - 0 - 0.90693
151 - 0 - 0.92533
152 - 0 - 0.92619
153 - 0 - 0.94855
154 - 0 - 0.95752
155 - 0 - 0.98892
156 - 0 - 0.99178
157 - 0 - 1.01106
158 - 0 - 1.01965
159 - 0 - 1.03314
160 - 0 - 1.07998
161 - 0 - 1.08381
162 - 0 - 1.09407
163 - 0 - 1.1195
164 - 0 - 1.11963
165 - 0 - 1.13102
166 - 0 - 1.14141
167 - 0 - 1.15325
168 - 0 - 1.16763
169 - 0 - 1.17084
170 - 0 - 1.18189
171 - 0 - 1.18467
172 - 0 - 1.19998
173 - 0 - 1.22513
174 - 0 - 1.22638
175 - 0 - 1.25152
176 - 0 - 1.25739
177 - 0 - 1.27472
178 - 0 - 1.29148
179 - 0 - 1.30932
180 - 0 - 1.32444
181 - 0 - 1.32793
182 - 0 - 1.38816
183 - 0 - 1.41533
184 - 0 - 1.45143
185 - 0 - 1.46204
186 - 0 - 1.46337
187 - 0 - 1.48442
188 - 0 - 1.517
189 - 0 - 1.53077
190 - 0 - 1.5447
191 - 0 - 1.55406
192 - 0 - 1.56625
193 - 0 - 1.59461
194 - 0 - 1.60654
195 - 0 - 1.64323
196 - 0 - 1.66026
197 - 0 - 1.71434
198 - 0 - 1.72534
199 - 0 - 1.73274
200 - 0 - 1.74806
201 - 0 - 1.75237
202 - 0 - 1.78269
203 - 0 - 1.79021
204 - 0 - 1.80455
205 - 0 - 1.82122
206 - 0 - 1.83246
207 - 0 - 1.87636
208 - 0 - 1.88132
209 - 0 - 1.88169
210 - 0 - 1.90198
211 - 0 - 1.93289
212 - 0 - 1.9421
213 - 0 - 1.96278
214 - 0 - 1.97001
215 - 0 - 2.01197
216 - 0 - 2.0933
217 - 0 - 2.11901
218 - 0 - 2.13532
219 - 0 - 2.17518
220 - 0 - 2.18684
221 - 0 - 2.18816
222 - 0 - 2.20443
223 - 0 - 2.22024
224 - 0 - 2.234
225 - 0 - 2.23641
226 - 0 - 2.28186
227 - 0 - 2.29549
228 - 0 - 2.30653
229 - 0 - 2.31344
230 - 0 - 2.34006
231 - 0 - 2.34629
232 - 0 - 2.34844
233 - 0 - 2.36912
234 - 0 - 2.37025
235 - 0 - 2.38581
236 - 0 - 2.39324
237 - 0 - 2.43033
238 - 0 - 2.46389
239 - 0 - 2.46843
240 - 0 - 2.48972
241 - 0 - 2.51744
242 - 0 - 2.55549
243 - 0 - 2.62694
244 - 0 - 2.65488
245 - 0 - 2.66199
246 - 0 - 2.66481
247 - 0 - 2.68862
248 - 0 - 2.70158
249 - 0 - 2.71359
250 - 0 - 2.73998
251 - 0 - 2.75612
252 - 0 - 2.7842
253 - 0 - 2.79191
254 - 0 - 2.80963
255 - 0 - 2.84734
256 - 0 - 2.85232
257 - 0 - 2.87264
258 - 0 - 2.89926
259 - 0 - 2.92579
260 - 0 - 2.96972
261 - 0 - 2.99363
262 - 0 - 3.14345
263 - 0 - 3.14391
264 - 0 - 3.16819
265 - 0 - 3.18148
266 - 0 - 3.1938
267 - 0 - 3.2021
268 - 0 - 3.23784
269 - 0 - 3.23802
270 - 0 - 3.2856
271 - 0 - 3.28681
272 - 0 - 3.31703
273 - 0 - 3.34313
274 - 0 - 3.34796
275 - 0 - 3.36761
276 - 0 - 3.37802
277 - 0 - 3.38506
278 - 0 - 3.38893
279 - 0 - 3.41115
280 - 0 - 3.41986
281 - 0 - 3.42161
282 - 0 - 3.43636
283 - 0 - 3.44039
284 - 0 - 3.4601
285 - 0 - 3.49381
286 - 0 - 3.50189
287 - 0 - 3.52725
288 - 0 - 3.55445
289 - 0 - 3.59049
290 - 0 - 3.59565
291 - 0 - 3.61809
292 - 0 - 3.62243
293 - 0 - 3.62785
294 - 0 - 3.69635
295 - 0 - 3.72114
296 - 0 - 3.72697
297 - 0 - 3.75499
298 - 0 - 3.80031
299 - 0 - 3.8121
300 - 0 - 3.86443
301 - 0 - 3.89383
302 - 0 - 4.00688
303 - 0 - 4.08157
304 - 0 - 4.09576
305 - 0 - 4.1789
306 - 0 - 4.20071
307 - 0 - 4.20313
308 - 0 - 4.22766
309 - 0 - 4.23138
310 - 0 - 4.24658
311 - 0 - 4.25027
312 - 0 - 4.31884
313 - 0 - 4.41064
314 - 0 - 4.50212
315 - 0 - 4.75739
316 - 0 - 4.94073
317 - 0 - 5.00738
318 - 0 - 5.07305
319 - 0 - 5.09191
320 - 0 - 5.2187
321 - 0 - 5.23365
322 - 0 - 5.29294
323 - 0 - 5.31149
324 - 0 - 5.35986
325 - 0 - 5.42841
326 - 0 - 5.57015
327 - 0 - 5.83462
328 - 0 - 6.11774
329 - 0 - 6.77929
330 - 0 - 6.90254
331 - 0 - 6.94728
332 - 0 - 7.00754
333 - 0 - 7.05335
334 - 0 - 7.1232
335 - 0 - 7.23346
336 - 0 - 7.27769
337 - 0 - 7.45637
338 - 0 - 7.51511
339 - 0 - 23.81484
340 - 0 - 23.92247
341 - 0 - 23.96055
342 - 0 - 24.01231
343 - 0 - 24.04169
344 - 0 - 24.11734
345 - 0 - 24.2404
346 - 0 - 35.55008
347 - 0 - 50.00787
348 - 0 - 50.03987
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.34925  
2 N -0.58508  
3 C 0.10290  
4 C -0.31450  
5 C 0.78756  
6 O -0.61845  
7 O -0.56421  
8 C -0.03572  
9 C -0.58894  
10 H 0.20609  
11 H 0.20385  
12 H 0.20385  
13 H 0.18517  
14 H 0.18517  
15 H 0.22396  
16 H 0.18804  
17 C -0.34925  
18 H 0.16541  
19 H 0.19914  
20 H 0.19485  
21 H 0.19485  
22 H 0.19914  
23 H 0.16541  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999329579 - -10.062180117
2 C1 Val(2S) 1.070597687 - -0.252992195
3 C1 Ryd(4S) 0.000847054 - 0.997222533
4 C1 Ryd(3S) 0.000014156 - 0.524235735
5 C1 Ryd(5S) 0.000007946 - 23.495856642
6 C1 Val(2p) 1.182928456 - -0.101789465
7 C1 Ryd(4p) 0.001569344 - 0.624835785
8 C1 Ryd(3p) 0.000727955 - 0.460035375
9 C1 Ryd(5p) 0.000012482 - 2.902643328
10 C1 Val(2p) 1.106381330 - -0.097468654
11 C1 Ryd(4p) 0.002142025 - 0.672642907
12 C1 Ryd(3p) 0.000093353 - 0.441508901
13 C1 Ryd(5p) 0.000051377 - 2.940396767
14 C1 Val(2p) 0.976212948 - -0.086798732
15 C1 Ryd(4p) 0.001979521 - 0.640221861
16 C1 Ryd(3p) 0.000208650 - 0.443067553
17 C1 Ryd(5p) 0.000078045 - 2.925309329
18 C1 Ryd(3d) 0.001231500 - 1.894440196
19 C1 Ryd(4d) 0.000035298 - 2.857388721
20 C1 Ryd(3d) 0.000582568 - 1.715507988
21 C1 Ryd(4d) 0.000077708 - 2.661789686
22 C1 Ryd(3d) 0.001657793 - 2.008358183
23 C1 Ryd(4d) 0.000031000 - 3.031306650
24 C1 Ryd(3d) 0.000935412 - 1.843297903
25 C1 Ryd(4d) 0.000050173 - 2.837640561
26 C1 Ryd(3d) 0.001412346 - 1.971291899
27 C1 Ryd(4d) 0.000056721 - 2.959057839
28 N2 Cor(1S) 1.999432184 - -14.159665877
29 N2 Val(2S) 1.289764819 - -0.532565988
30 N2 Ryd(3S) 0.011776643 - 0.662816612
31 N2 Ryd(4S) 0.000256567 - 2.133112541
32 N2 Ryd(5S) 0.000002129 - 34.702624962
33 N2 Val(2p) 1.741958756 - -0.236684534
34 N2 Ryd(4p) 0.009469588 - 0.751894525
35 N2 Ryd(3p) 0.000277200 - 0.521379513
36 N2 Ryd(5p) 0.000039128 - 4.004467045
37 N2 Val(2p) 1.275599434 - -0.211846399
38 N2 Ryd(4p) 0.003388474 - 1.021493222
39 N2 Ryd(3p) 0.000781544 - 0.582793640
40 N2 Ryd(5p) 0.000028928 - 4.094082594
41 N2 Val(2p) 1.238994115 - -0.213170420
42 N2 Ryd(4p) 0.001664470 - 0.898953988
43 N2 Ryd(3p) 0.000693453 - 0.556002181
44 N2 Ryd(5p) 0.000060311 - 4.070111240
45 N2 Ryd(3d) 0.003270522 - 1.691224418
46 N2 Ryd(4d) 0.000091824 - 5.085934810
47 N2 Ryd(3d) 0.002219057 - 1.471788751
48 N2 Ryd(4d) 0.000172810 - 5.024610082
49 N2 Ryd(3d) 0.001307905 - 1.755454368
50 N2 Ryd(4d) 0.000129254 - 5.197878833
51 N2 Ryd(3d) 0.002069458 - 1.535310496
52 N2 Ryd(4d) 0.000192596 - 5.036490925
53 N2 Ryd(3d) 0.001255031 - 1.666746888
54 N2 Ryd(4d) 0.000182383 - 5.172048120
55 C3 Cor(1S) 1.999003473 - -10.075227295
56 C3 Val(2S) 0.932399948 - -0.184360414
57 C3 Ryd(3S) 0.003327183 - 1.175483169
58 C3 Ryd(4S) 0.000047627 - 1.470957461
59 C3 Ryd(5S) 0.000030363 - 21.374986285
60 C3 Val(2p) 1.098675132 - -0.054190554
61 C3 Ryd(4p) 0.004427450 - 0.953496790
62 C3 Ryd(3p) 0.000354169 - 0.489599686
63 C3 Ryd(5p) 0.000114789 - 3.225471298
64 C3 Val(2p) 0.939575992 - -0.045461567
65 C3 Ryd(4p) 0.003260911 - 0.904544019
66 C3 Ryd(3p) 0.000325594 - 0.646760531
67 C3 Ryd(5p) 0.000188073 - 3.442057249
68 C3 Val(2p) 0.906578275 - -0.125067930
69 C3 Ryd(4p) 0.003352372 - 0.597283857
70 C3 Ryd(3p) 0.000143759 - 0.437284445
71 C3 Ryd(5p) 0.000035264 - 2.816744538
72 C3 Ryd(3d) 0.001339946 - 2.517605770
73 C3 Ryd(4d) 0.000249228 - 3.169120360
74 C3 Ryd(3d) 0.000155912 - 2.043067570
75 C3 Ryd(4d) 0.000150024 - 2.262868862
76 C3 Ryd(3d) 0.000618643 - 2.165572772
77 C3 Ryd(4d) 0.000079398 - 2.624952409
78 C3 Ryd(3d) 0.001285803 - 2.658980691
79 C3 Ryd(4d) 0.000518125 - 3.299614160
80 C3 Ryd(3d) 0.000719659 - 2.412344738
81 C3 Ryd(4d) 0.000138688 - 2.813776829
82 C4 Cor(1S) 1.998901906 - -10.039575632
83 C4 Val(2S) 0.996726674 - -0.200290409
84 C4 Ryd(4S) 0.002537220 - 1.176273191
85 C4 Ryd(3S) 0.000053262 - 0.905375761
86 C4 Ryd(5S) 0.000007182 - 22.045070016
87 C4 Val(2p) 1.175388605 - -0.072801265
88 C4 Ryd(4p) 0.005408690 - 1.167790084
89 C4 Ryd(5p) 0.000092196 - 3.132788396
90 C4 Ryd(3p) 0.000095626 - 0.566270649
91 C4 Val(2p) 1.080251608 - -0.082071654
92 C4 Ryd(4p) 0.005096988 - 1.094962220
93 C4 Ryd(5p) 0.000202332 - 3.037978368
94 C4 Ryd(3p) 0.000142574 - 0.801216906
95 C4 Val(2p) 1.042264795 - -0.124008790
96 C4 Ryd(4p) 0.001166030 - 0.586324150
97 C4 Ryd(5p) 0.000031382 - 2.721800878
98 C4 Ryd(3p) 0.000071033 - 0.446501928
99 C4 Ryd(3d) 0.001642901 - 2.075884008
100 C4 Ryd(4d) 0.000281012 - 3.558926345
101 C4 Ryd(3d) 0.000707767 - 1.118324166
102 C4 Ryd(4d) 0.000065504 - 3.065656807
103 C4 Ryd(3d) 0.000157651 - 1.227229271
104 C4 Ryd(4d) 0.000178793 - 3.182558534
105 C4 Ryd(3d) 0.000920869 - 1.887658808
106 C4 Ryd(4d) 0.000584987 - 3.656878434
107 C4 Ryd(3d) 0.001475779 - 1.667745565
108 C4 Ryd(4d) 0.000051195 - 3.394107348
109 C5 Cor(1S) 1.999354076 - -10.182550988
110 C5 Val(2S) 0.767616952 - -0.132273232
111 C5 Ryd(3S) 0.003097008 - 0.978535787
112 C5 Ryd(4S) 0.000136793 - 2.145234687
113 C5 Ryd(5S) 0.000048059 - 20.683976214
114 C5 Val(2p) 0.787095623 - -0.006300979
115 C5 Ryd(4p) 0.020002817 - 1.242482609
116 C5 Ryd(3p) 0.000163025 - 0.524253745
117 C5 Ryd(5p) 0.000189068 - 2.381847800
118 C5 Val(2p) 0.846034218 - -0.046810486
119 C5 Ryd(4p) 0.005931692 - 1.470083290
120 C5 Ryd(3p) 0.000348649 - 0.631474010
121 C5 Ryd(5p) 0.000214685 - 2.289580894
122 C5 Val(2p) 0.772034697 - -0.126487193
123 C5 Ryd(4p) 0.000586365 - 0.795046138
124 C5 Ryd(3p) 0.000543662 - 0.499155257
125 C5 Ryd(5p) 0.000184466 - 2.313333123
126 C5 Ryd(4d) 0.002912413 - 3.288200183
127 C5 Ryd(3d) 0.000155621 - 3.241676647
128 C5 Ryd(4d) 0.001900009 - 2.668613279
129 C5 Ryd(3d) 0.000077595 - 2.548714403
130 C5 Ryd(3d) 0.001516139 - 2.358878045
131 C5 Ryd(4d) 0.000254386 - 2.453105684
132 C5 Ryd(3d) 0.001228786 - 3.331134159
133 C5 Ryd(4d) 0.000166272 - 3.481328951
134 C5 Ryd(3d) 0.000437425 - 2.677436046
135 C5 Ryd(4d) 0.000211459 - 3.007050379
136 O6 Cor(1S) 1.999743420 - -18.839019080
137 O6 Val(2S) 1.700891935 - -0.887165624
138 O6 Ryd(4S) 0.000656792 - 1.984795867
139 O6 Ryd(3S) 0.000212259 - 1.108530605
140 O6 Ryd(5S) 0.000000169 - 49.582836735
141 O6 Val(2p) 1.573406542 - -0.298461165
142 O6 Ryd(3p) 0.000664308 - 0.627239389
143 O6 Ryd(4p) 0.000128359 - 1.510523526
144 O6 Ryd(5p) 0.000116832 - 5.356807963
145 O6 Val(2p) 1.842514806 - -0.260020602
146 O6 Ryd(3p) 0.002275432 - 0.804629555
147 O6 Ryd(4p) 0.000161259 - 1.213928366
148 O6 Ryd(5p) 0.000011058 - 5.084842245
149 O6 Val(2p) 1.474320892 - -0.250371531
150 O6 Ryd(3p) 0.001290589 - 0.565027854
151 O6 Ryd(4p) 0.000099571 - 1.065043639
152 O6 Ryd(5p) 0.000011774 - 4.850358227
153 O6 Ryd(3d) 0.006426863 - 1.829354761
154 O6 Ryd(4d) 0.000102013 - 7.006768874
155 O6 Ryd(3d) 0.005889221 - 1.606114294
156 O6 Ryd(4d) 0.000051823 - 6.886603603
157 O6 Ryd(3d) 0.000187952 - 1.494342020
158 O6 Ryd(4d) 0.000008370 - 6.753290769
159 O6 Ryd(3d) 0.006918465 - 2.027681770
160 O6 Ryd(4d) 0.000029400 - 7.004366687
161 O6 Ryd(3d) 0.002319434 - 1.742669290
162 O6 Ryd(4d) 0.000010669 - 6.884900314
163 O7 Cor(1S) 1.999722645 - -18.964004457
164 O7 Val(2S) 1.628843243 - -0.892876696
165 O7 Ryd(4S) 0.002984383 - 1.346703851
166 O7 Ryd(3S) 0.000138013 - 1.128875318
167 O7 Ryd(5S) 0.000000606 - 49.442865162
168 O7 Val(2p) 1.743311614 - -0.346293859
169 O7 Ryd(3p) 0.003285706 - 0.671871564
170 O7 Ryd(4p) 0.000672367 - 0.948092101
171 O7 Ryd(5p) 0.000077811 - 5.035901138
172 O7 Val(2p) 1.385391890 - -0.322418804
173 O7 Ryd(4p) 0.002191203 - 1.268909508
174 O7 Ryd(3p) 0.000818266 - 1.215023938
175 O7 Ryd(5p) 0.000062829 - 5.018079640
176 O7 Val(2p) 1.788765526 - -0.326341825
177 O7 Ryd(3p) 0.002328038 - 0.537694625
178 O7 Ryd(4p) 0.000487179 - 0.835708762
179 O7 Ryd(5p) 0.000007566 - 4.913132161
180 O7 Ryd(3d) 0.001375848 - 2.752048758
181 O7 Ryd(4d) 0.000064048 - 7.413346805
182 O7 Ryd(3d) 0.001479866 - 2.036711755
183 O7 Ryd(4d) 0.000029071 - 6.777504796
184 O7 Ryd(3d) 0.000438754 - 2.052611281
185 O7 Ryd(4d) 0.000031067 - 6.844920736
186 O7 Ryd(3d) 0.001025695 - 2.450879342
187 O7 Ryd(4d) 0.000042442 - 7.206673913
188 O7 Ryd(3d) 0.000626629 - 2.360261662
189 O7 Ryd(4d) 0.000010901 - 6.944666122
190 C8 Cor(1S) 1.999217279 - -10.103688029
191 C8 Val(2S) 1.024028742 - -0.257445480
192 C8 Ryd(3S) 0.004268264 - 0.943543321
193 C8 Ryd(4S) 0.000172170 - 1.484911439
194 C8 Ryd(5S) 0.000003202 - 22.661216897
195 C8 Val(2p) 1.033155718 - -0.098889437
196 C8 Ryd(4p) 0.002583685 - 0.679869616
197 C8 Ryd(3p) 0.000270981 - 0.544352374
198 C8 Ryd(5p) 0.000188265 - 2.763513278
199 C8 Val(2p) 0.765580395 - -0.079311366
200 C8 Ryd(4p) 0.002274644 - 0.821003064
201 C8 Ryd(3p) 0.000495159 - 0.486846810
202 C8 Ryd(5p) 0.000185976 - 2.725360744
203 C8 Val(2p) 1.193375899 - -0.104530327
204 C8 Ryd(4p) 0.001718500 - 0.677915469
205 C8 Ryd(3p) 0.000367177 - 0.501210695
206 C8 Ryd(5p) 0.000115041 - 2.786884021
207 C8 Ryd(3d) 0.001666286 - 2.036025792
208 C8 Ryd(4d) 0.000189717 - 3.236265472
209 C8 Ryd(3d) 0.001519578 - 1.863926759
210 C8 Ryd(4d) 0.000168571 - 3.008553505
211 C8 Ryd(3d) 0.000676429 - 1.597562154
212 C8 Ryd(4d) 0.000109172 - 2.563105613
213 C8 Ryd(3d) 0.001360549 - 1.768806074
214 C8 Ryd(4d) 0.000201213 - 2.982256942
215 C8 Ryd(3d) 0.001723171 - 1.890739696
216 C8 Ryd(4d) 0.000105657 - 3.039974601
217 C9 Cor(1S) 1.999360684 - -10.029793175
218 C9 Val(2S) 1.094938116 - -0.265359420
219 C9 Ryd(3S) 0.001028791 - 0.780732412
220 C9 Ryd(4S) 0.000210793 - 0.833747088
221 C9 Ryd(5S) 0.000000766 - 23.191404129
222 C9 Val(2p) 1.142696658 - -0.099112684
223 C9 Ryd(4p) 0.001120141 - 0.569097605
224 C9 Ryd(3p) 0.000184692 - 0.273429820
225 C9 Ryd(5p) 0.000071609 - 3.055613831
226 C9 Val(2p) 1.129082641 - -0.101341826
227 C9 Ryd(4p) 0.001774659 - 0.632031601
228 C9 Ryd(3p) 0.000147418 - 0.356062385
229 C9 Ryd(5p) 0.000074034 - 3.049108864
230 C9 Val(2p) 1.212343443 - -0.100378845
231 C9 Ryd(4p) 0.000759275 - 0.556658630
232 C9 Ryd(3p) 0.000075232 - 0.274493659
233 C9 Ryd(5p) 0.000021283 - 3.087923777
234 C9 Ryd(3d) 0.001534815 - 2.020168526
235 C9 Ryd(4d) 0.000045325 - 3.006566269
236 C9 Ryd(3d) 0.001555768 - 1.906671563
237 C9 Ryd(4d) 0.000032550 - 2.944178219
238 C9 Ryd(3d) 0.000109551 - 1.607850663
239 C9 Ryd(4d) 0.000050113 - 2.619332279
240 C9 Ryd(3d) 0.000286379 - 1.712602493
241 C9 Ryd(4d) 0.000063383 - 2.735146131
242 C9 Ryd(3d) 0.001338042 - 1.862026805
243 C9 Ryd(4d) 0.000032118 - 2.890569422
244 H10 Val(1S) 0.792806763 - 0.022348494
245 H10 Ryd(2S) 0.000511171 - 0.694073953
246 H10 Ryd(3S) 0.000099686 - 2.054818574
247 H10 Ryd(2p) 0.000126773 - 2.172276788
248 H10 Ryd(2p) 0.000262376 - 2.693111791
249 H10 Ryd(2p) 0.000100370 - 1.932976062
250 H11 Val(1S) 0.794547776 - 0.029920853
251 H11 Ryd(2S) 0.000953166 - 0.909014595
252 H11 Ryd(3S) 0.000160388 - 1.862505041
253 H11 Ryd(2p) 0.000166995 - 2.285911268
254 H11 Ryd(2p) 0.000120934 - 2.030539486
255 H11 Ryd(2p) 0.000201703 - 2.509089959
256 H12 Val(1S) 0.794547776 - 0.029920853
257 H12 Ryd(2S) 0.000953166 - 0.909014595
258 H12 Ryd(3S) 0.000160388 - 1.862505041
259 H12 Ryd(2p) 0.000166995 - 2.285911268
260 H12 Ryd(2p) 0.000120934 - 2.030539486
261 H12 Ryd(2p) 0.000201703 - 2.509089959
262 H13 Val(1S) 0.812774902 - 0.018873307
263 H13 Ryd(2S) 0.001279584 - 0.696212567
264 H13 Ryd(3S) 0.000217129 - 2.194115394
265 H13 Ryd(2p) 0.000216399 - 2.388864254
266 H13 Ryd(2p) 0.000109875 - 2.154026615
267 H13 Ryd(2p) 0.000227273 - 2.553415631
268 H14 Val(1S) 0.812774902 - 0.018873307
269 H14 Ryd(2S) 0.001279584 - 0.696212567
270 H14 Ryd(3S) 0.000217129 - 2.194115394
271 H14 Ryd(2p) 0.000216399 - 2.388864254
272 H14 Ryd(2p) 0.000109875 - 2.154026615
273 H14 Ryd(2p) 0.000227273 - 2.553415631
274 H15 Val(1S) 0.773302129 - 0.047870248
275 H15 Ryd(2S) 0.001912263 - 1.396862459
276 H15 Ryd(3S) 0.000128724 - 1.490957884
277 H15 Ryd(2p) 0.000412517 - 2.901348082
278 H15 Ryd(2p) 0.000061387 - 2.508575032
279 H15 Ryd(2p) 0.000222385 - 1.903885666
280 H16 Val(1S) 0.808979806 - 0.034552332
281 H16 Ryd(2S) 0.002081636 - 1.224526579
282 H16 Ryd(3S) 0.000175316 - 1.721503604
283 H16 Ryd(2p) 0.000411783 - 2.887656136
284 H16 Ryd(2p) 0.000128645 - 2.477005143
285 H16 Ryd(2p) 0.000186915 - 1.930337748
286 C17 Cor(1S) 1.999329579 - -10.062180117
287 C17 Val(2S) 1.070597687 - -0.252992195
288 C17 Ryd(4S) 0.000847054 - 0.997222533
289 C17 Ryd(3S) 0.000014156 - 0.524235735
290 C17 Ryd(5S) 0.000007946 - 23.495856642
291 C17 Val(2p) 1.182928456 - -0.101789465
292 C17 Ryd(4p) 0.001569344 - 0.624835785
293 C17 Ryd(3p) 0.000727955 - 0.460035375
294 C17 Ryd(5p) 0.000012482 - 2.902643328
295 C17 Val(2p) 1.106381330 - -0.097468654
296 C17 Ryd(4p) 0.002142025 - 0.672642907
297 C17 Ryd(3p) 0.000093353 - 0.441508901
298 C17 Ryd(5p) 0.000051377 - 2.940396767
299 C17 Val(2p) 0.976212948 - -0.086798732
300 C17 Ryd(4p) 0.001979521 - 0.640221861
301 C17 Ryd(3p) 0.000208650 - 0.443067553
302 C17 Ryd(5p) 0.000078045 - 2.925309329
303 C17 Ryd(3d) 0.001231500 - 1.894440196
304 C17 Ryd(4d) 0.000035298 - 2.857388721
305 C17 Ryd(3d) 0.000582568 - 1.715507988
306 C17 Ryd(4d) 0.000077708 - 2.661789686
307 C17 Ryd(3d) 0.001657793 - 2.008358183
308 C17 Ryd(4d) 0.000031000 - 3.031306650
309 C17 Ryd(3d) 0.000935412 - 1.843297903
310 C17 Ryd(4d) 0.000050173 - 2.837640561
311 C17 Ryd(3d) 0.001412346 - 1.971291899
312 C17 Ryd(4d) 0.000056721 - 2.959057839
313 H18 Val(1S) 0.831718654 - 0.010133393
314 H18 Ryd(2S) 0.002177756 - 0.762300865
315 H18 Ryd(3S) 0.000174458 - 2.024923347
316 H18 Ryd(2p) 0.000246102 - 2.723588609
317 H18 Ryd(2p) 0.000136838 - 2.086342044
318 H18 Ryd(2p) 0.000131506 - 2.080957993
319 H19 Val(1S) 0.799521204 - 0.030331555
320 H19 Ryd(2S) 0.000639043 - 0.713072705
321 H19 Ryd(3S) 0.000224705 - 2.026633182
322 H19 Ryd(2p) 0.000121479 - 1.994144610
323 H19 Ryd(2p) 0.000127061 - 2.274186501
324 H19 Ryd(2p) 0.000225334 - 2.703907344
325 H20 Val(1S) 0.803757384 - 0.024540378
326 H20 Ryd(2S) 0.000729722 - 0.495001779
327 H20 Ryd(3S) 0.000201901 - 2.227060345
328 H20 Ryd(2p) 0.000143643 - 2.251359830
329 H20 Ryd(2p) 0.000220082 - 2.621187654
330 H20 Ryd(2p) 0.000097230 - 2.111959183
331 H21 Val(1S) 0.803757384 - 0.024540378
332 H21 Ryd(2S) 0.000729722 - 0.495001779
333 H21 Ryd(3S) 0.000201901 - 2.227060345
334 H21 Ryd(2p) 0.000143643 - 2.251359830
335 H21 Ryd(2p) 0.000220082 - 2.621187654
336 H21 Ryd(2p) 0.000097230 - 2.111959183
337 H22 Val(1S) 0.799521204 - 0.030331555
338 H22 Ryd(2S) 0.000639043 - 0.713072705
339 H22 Ryd(3S) 0.000224705 - 2.026633182
340 H22 Ryd(2p) 0.000121479 - 1.994144610
341 H22 Ryd(2p) 0.000127061 - 2.274186501
342 H22 Ryd(2p) 0.000225334 - 2.703907344
343 H23 Val(1S) 0.831718654 - 0.010133393
344 H23 Ryd(2S) 0.002177756 - 0.762300865
345 H23 Ryd(3S) 0.000174458 - 2.024923347
346 H23 Ryd(2p) 0.000246102 - 2.723588609
347 H23 Ryd(2p) 0.000136838 - 2.086342044
348 H23 Ryd(2p) 0.000131506 - 2.080957993

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(N2) 1s(24.88%)p3.01(74.96%)d0.01(0.17%) 0.761893747 - -0.069524420
2 BD(1)N2(C1) 2s(27.95%)p2.57(71.87%)d0.01(0.18%) 1.228019907 - -0.301419030
3 BD(1)C1(H21) 1s(24.58%)p3.06(75.32%)d0.00(0.10%) 1.193273376 - -0.146336942
4 BD(1)H21(C1) 21s(99.97%)p0.00(0.03%) 0.803985553 - 0.026137170
5 BD(1)C1(H22) 1s(25.08%)p2.98(74.81%)d0.00(0.10%) 1.198981701 - -0.146789653
6 BD(1)H22(C1) 22s(99.97%)p0.00(0.03%) 0.799745126 - 0.031651392
7 BD(1)C1(H23) 1s(25.47%)p2.92(74.43%)d0.00(0.10%) 1.189435255 - -0.155326517
8 BD(1)H23(C1) 23s(99.97%)p0.00(0.03%) 0.831922191 - 0.014070284
9 BD(1)N2(C3) 2s(29.36%)p2.40(70.44%)d0.01(0.20%) 1.220108022 - -0.297432997
10 BD(1)C3(N2) 3s(29.25%)p2.42(70.65%)d0.00(0.10%) 0.784698431 - -0.049165680
11 BD(1)N2(C17) 2s(27.95%)p2.57(71.87%)d0.01(0.18%) 1.228019907 - -0.301419030
12 BD(1)C17(N2) 17s(24.88%)p3.01(74.96%)d0.01(0.17%) 0.761893747 - -0.069524420
13 BD(1)C3(C4) 3s(40.57%)p1.46(59.33%)d0.00(0.11%) 0.983536793 - -0.052595159
14 BD(1)C4(C3) 4s(39.48%)p1.53(60.41%)d0.00(0.11%) 1.013038371 - -0.068346135
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.907729195 - -0.127569394
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.043326545 - -0.125403305
17 BD(1)C3(H16) 3s(30.24%)p2.30(69.68%)d0.00(0.08%) 1.207879624 - -0.152269080
18 BD(1)H16(C3) 16s(99.96%)p0.00(0.04%) 0.809300070 - 0.039682084
19 BD(1)C4(C5) 4s(30.74%)p2.25(69.13%)d0.00(0.13%) 1.028351946 - -0.121505061
20 BD(1)C5(C4) 5s(38.56%)p1.59(61.40%)d0.00(0.05%) 1.004232300 - -0.124202123
21 BD(1)C4(H15) 4s(29.76%)p2.36(70.19%)d0.00(0.05%) 1.216952341 - -0.144050035
22 BD(1)H15(C4) 15s(99.96%)p0.00(0.04%) 0.773630962 - 0.051067385
23 BD(1)C5(O6) 5s(34.14%)p1.93(65.76%)d0.00(0.09%) 0.712474805 - 0.016109661
24 BD(1)O6(C5) 6s(41.14%)p1.42(58.32%)d0.01(0.54%) 1.304355066 - -0.487018289
25 BD(2)C5(O6) 5s(0.00%)p1.00(99.84%)d0.00(0.16%) 0.772410175 - -0.124932558
26 BD(2)O6(C5) 6s(0.00%)p1.00(99.62%)d0.00(0.38%) 1.480153516 - -0.252913190
27 BD(1)C5(O7) 5s(27.28%)p2.66(72.52%)d0.01(0.20%) 0.689652494 - -0.047818491
28 BD(1)O7(C5) 7s(32.16%)p2.11(67.76%)d0.00(0.08%) 1.403996186 - -0.501112768
29 BD(1)O7(C8) 7s(28.41%)p2.52(71.54%)d0.00(0.05%) 1.391577075 - -0.478215944
30 BD(1)C8(O7) 8s(19.66%)p4.07(80.06%)d0.01(0.27%) 0.630662285 - -0.079132995
31 BD(1)C8(C9) 8s(30.93%)p2.23(68.99%)d0.00(0.08%) 1.009388808 - -0.130053025
32 BD(1)C9(C8) 9s(29.09%)p2.43(70.79%)d0.00(0.12%) 0.988901701 - -0.121631756
33 BD(1)C8(H13) 8s(24.84%)p3.02(75.05%)d0.00(0.11%) 1.192471473 - -0.151945924
34 BD(1)H13(C8) 13s(99.97%)p0.00(0.03%) 0.813043428 - 0.021371946
35 BD(1)C8(H14) 8s(24.84%)p3.02(75.05%)d0.00(0.11%) 1.192471473 - -0.151945924
36 BD(1)H14(C8) 14s(99.97%)p0.00(0.03%) 0.813043428 - 0.021371946
37 BD(1)C9(H10) 9s(23.23%)p3.30(76.68%)d0.00(0.10%) 1.193246974 - -0.141989217
38 BD(1)H10(C9) 10s(99.97%)p0.00(0.03%) 0.793033978 - 0.023633814
39 BD(1)C9(H11) 9s(23.86%)p3.19(76.04%)d0.00(0.09%) 1.201698830 - -0.143642048
40 BD(1)H11(C9) 11s(99.97%)p0.00(0.03%) 0.794758411 - 0.031772308
41 BD(1)C9(H12) 9s(23.86%)p3.19(76.04%)d0.00(0.09%) 1.201698830 - -0.143642048
42 BD(1)H12(C9) 12s(99.97%)p0.00(0.03%) 0.794758411 - 0.031772308
43 BD(1)C17(H18) 17s(25.47%)p2.92(74.43%)d0.00(0.10%) 1.189435255 - -0.155326517
44 BD(1)H18(C17) 18s(99.97%)p0.00(0.03%) 0.831922191 - 0.014070284
45 BD(1)C17(H19) 17s(25.08%)p2.98(74.81%)d0.00(0.10%) 1.198981701 - -0.146789653
46 BD(1)H19(C17) 19s(99.97%)p0.00(0.03%) 0.799745126 - 0.031651392
47 BD(1)C17(H20) 17s(24.58%)p3.06(75.32%)d0.00(0.10%) 1.193273376 - -0.146336942
48 BD(1)H20(C17) 20s(99.97%)p0.00(0.03%) 0.803985553 - 0.026137170
49 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999323272 - -10.062059460
50 CR(1)N2 s(100.00%)p0.00(0.00%) 1.999432039 - -14.159521296
51 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999003709 - -10.075446492
52 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998902609 - -10.039769368
53 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999352736 - -10.182618450
54 CR(1)O6 s(100.00%)p0.00(0.00%) 1.999741677 - -18.840393048
55 CR(1)O7 s(100.00%) 1.999722513 - -18.964545529
56 CR(1)C8 s(100.00%) 1.999214393 - -10.103669975
57 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999358053 - -10.029641853
58 CR(1)C17 s(100.00%)p0.00(0.00%) 1.999323272 - -10.062059460
59 LP(1)N2 s(15.07%)p5.63(84.81%)d0.01(0.13%) 1.892738092 - -0.286921429
60 LP(1)O6 s(58.81%)p0.70(41.09%)d0.00(0.10%) 1.979257135 - -0.694777299
61 LP(2)O6 s(0.00%)p1.00(99.66%)d0.00(0.34%) 1.849321156 - -0.263218662
62 LP(1)O7 s(39.45%)p1.53(60.51%)d0.00(0.04%) 1.966599723 - -0.575796073
63 LP(2)O7 s(0.00%)p1.00(99.91%)d0.00(0.09%) 1.790582069 - -0.327037781
64 RY*(1)C1 s(9.21%)p7.84(72.19%)d2.02(18.60%) 0.002267995 - 0.939786923
65 RY*(2)C1 s(3.57%)p21.48(76.71%)d5.52(19.72%) 0.002055663 - 0.988508683
66 RY*(3)C1 s(9.41%)p8.48(79.75%)d1.15(10.84%) 0.001022204 - 1.175449090
67 RY*(4)C1 s(24.23%)p2.55(61.74%)d0.58(14.03%) 0.000456469 - 0.879315149
68 RY*(5)C1 s(0.98%)p13.94(13.68%)d86.99(85.34%) 0.000162416 - 1.141941796
69 RY*(6)C1 s(8.79%)p4.63(40.71%)d5.75(50.50%) 0.000125915 - 1.189549840
70 RY*(7)C1 s(12.67%)p1.95(24.73%)d4.94(62.60%) 0.000126023 - 1.083028997
71 RY*(8)C1 s(1.58%)p29.89(47.35%)d32.24(51.07%) 0.000059622 - 1.017214382
72 RY*(9)C1 s(12.04%)p4.52(54.43%)d2.79(33.54%) 0.000031762 - 1.823217521
73 RY*(10)C1 s(79.29%)p0.05(3.99%)d0.21(16.72%) 0.000003284 - 0.772836652
74 RY*(11)C1 s(1.83%)p44.14(80.72%)d9.54(17.45%) 0.000004537 - 1.645636469
75 RY*(12)C1 s(2.51%)p37.07(92.98%)d1.80(4.51%) 0.000001847 - 2.719868879
76 RY*(13)C1 s(0.06%)p99.99(94.68%)d93.17(5.26%) 0.000003044 - 2.819111436
77 RY*(14)C1 s(1.33%)p8.14(10.85%)d65.85(87.81%) 0.000000759 - 3.301407573
78 RY*(15)C1 s(5.49%)p4.02(22.07%)d13.20(72.44%) 0.000001274 - 2.518933429
79 RY*(16)C1 s(98.89%)p0.01(0.98%)d0.00(0.13%) 0.000000146 - 23.042060999
80 RY*(17)C1 s(2.81%)p24.93(70.06%)d9.66(27.13%) 0.000007188 - 0.703883284
81 RY*(18)C1 s(1.37%)p3.44(4.72%)d68.35(93.90%) 0.000001362 - 3.189775426
82 RY*(19)C1 s(14.37%)p0.62(8.89%)d5.34(76.74%) 0.000008044 - 1.190364623
83 RY*(20)C1 s(4.73%)p0.46(2.16%)d19.71(93.12%) 0.000001260 - 3.349365025
84 RY*(21)C1 s(4.65%)p5.43(25.24%)d15.08(70.11%) 0.000001747 - 2.135399238
85 RY*(22)C1 s(0.19%)p62.06(11.84%)d99.99(87.96%) 0.000002516 - 3.200208756
86 RY*(1)N2 s(31.54%)p2.14(67.55%)d0.03(0.91%) 0.011349838 - 0.604459560
87 RY*(2)N2 s(1.77%)p44.74(79.34%)d10.65(18.88%) 0.001307305 - 1.335449619
88 RY*(3)N2 s(45.31%)p0.93(42.12%)d0.28(12.57%) 0.001122213 - 1.095150690
89 RY*(4)N2 s(0.00%)p1.00(71.12%)d0.41(28.88%) 0.001051837 - 1.264130554
90 RY*(5)N2 s(19.62%)p2.92(57.24%)d1.18(23.14%) 0.000678578 - 1.355672172
91 RY*(6)N2 s(0.00%)p1.00(71.38%)d0.40(28.62%) 0.000509723 - 1.511471526
92 RY*(7)N2 s(8.44%)p4.21(35.52%)d6.64(56.03%) 0.000156587 - 2.196044221
93 RY*(8)N2 s(0.00%)p1.00(20.46%)d3.89(79.54%) 0.000165106 - 4.316061525
94 RY*(9)N2 s(57.24%)p0.27(15.18%)d0.48(27.58%) 0.000118124 - 2.094812815
95 RY*(10)N2 s(4.87%)p3.41(16.58%)d16.14(78.55%) 0.000068923 - 2.152345173
96 RY*(11)N2 s(0.00%)p1.00(48.83%)d1.05(51.17%) 0.000067453 - 2.889783144
97 RY*(12)N2 s(3.27%)p14.06(45.92%)d15.56(50.81%) 0.000067745 - 1.747410280
98 RY*(13)N2 s(2.16%)p17.02(36.82%)d28.21(61.02%) 0.000038202 - 2.264988708
99 RY*(14)N2 s(2.00%)p16.18(32.32%)d32.88(65.68%) 0.000012060 - 3.390996839
100 RY*(15)N2 s(0.00%)p1.00(43.05%)d1.32(56.95%) 0.000012000 - 2.505761945
101 RY*(16)N2 s(5.02%)p14.28(71.71%)d4.64(23.27%) 0.000003805 - 3.441671132
102 RY*(17)N2 s(0.00%)p1.00(42.06%)d1.38(57.94%) 0.000008069 - 1.503507233
103 RY*(18)N2 s(0.00%)p1.00(3.36%)d28.74(96.64%) 0.000005250 - 4.980005485
104 RY*(19)N2 s(8.98%)p9.60(86.14%)d0.54(4.88%) 0.000007627 - 3.861407503
105 RY*(20)N2 s(4.02%)p1.14(4.60%)d22.74(91.38%) 0.000001120 - 4.542858143
106 RY*(21)N2 s(99.45%)p0.00(0.24%)d0.00(0.31%) 0.000000108 - 34.817397008
107 RY*(22)N2 s(6.00%)p1.58(9.46%)d14.09(84.54%) 0.000008945 - 3.758615042
108 RY*(1)C3 s(10.86%)p7.40(80.39%)d0.80(8.74%) 0.005126443 - 1.126572923
109 RY*(2)C3 s(0.00%)p1.00(89.69%)d0.11(10.31%) 0.002941277 - 0.789075150
110 RY*(3)C3 s(18.66%)p3.96(73.85%)d0.40(7.49%) 0.002752380 - 1.052781782
111 RY*(4)C3 s(44.27%)p1.06(47.11%)d0.19(8.62%) 0.001303090 - 1.980796171
112 RY*(5)C3 s(14.08%)p3.05(42.91%)d3.05(43.00%) 0.000805141 - 1.930866281
113 RY*(6)C3 s(4.42%)p6.43(28.41%)d15.21(67.18%) 0.000307755 - 3.254746116
114 RY*(7)C3 s(0.00%)p1.00(33.28%)d2.00(66.72%) 0.000236880 - 1.055066227
115 RY*(8)C3 s(2.45%)p7.43(18.20%)d32.41(79.35%) 0.000214475 - 1.951517657
116 RY*(9)C3 s(3.42%)p15.70(53.74%)d12.51(42.84%) 0.000170229 - 1.846237781
117 RY*(10)C3 s(0.00%)p1.00(64.78%)d0.54(35.22%) 0.000089555 - 1.073339046
118 RY*(11)C3 s(2.83%)p17.76(50.30%)d16.55(46.87%) 0.000062606 - 2.295390038
119 RY*(12)C3 s(0.00%)p1.00(9.53%)d9.49(90.47%) 0.000066071 - 1.698625215
120 RY*(13)C3 s(27.38%)p1.58(43.17%)d1.08(29.45%) 0.000063166 - 2.131968707
121 RY*(14)C3 s(0.00%)p1.00(33.27%)d2.01(66.73%) 0.000044454 - 2.216339468
122 RY*(15)C3 s(24.88%)p0.81(20.23%)d2.21(54.89%) 0.000025951 - 1.279683730
123 RY*(16)C3 s(0.51%)p99.99(62.55%)d72.87(36.94%) 0.000014649 - 3.123699301
124 RY*(17)C3 s(0.00%)p1.00(63.50%)d0.57(36.50%) 0.000002056 - 3.061504279
125 RY*(18)C3 s(8.26%)p3.71(30.60%)d7.40(61.14%) 0.000006867 - 3.023660621
126 RY*(19)C3 s(91.84%)p0.03(2.48%)d0.06(5.68%) 0.000001757 - 19.983931613
127 RY*(20)C3 s(0.00%)p1.00(6.00%)d15.65(94.00%) 0.000004159 - 3.056326534
128 RY*(21)C3 s(46.01%)p0.95(43.50%)d0.23(10.48%) 0.000003519 - 2.024009246
129 RY*(22)C3 s(0.07%)p39.80(2.90%)d99.99(97.03%) 0.000005568 - 3.519173651
130 RY*(1)C4 s(0.59%)p99.99(92.60%)d11.56(6.81%) 0.005950856 - 1.160127528
131 RY*(2)C4 s(0.09%)p99.99(93.52%)d72.54(6.39%) 0.004054785 - 1.104145849
132 RY*(3)C4 s(82.10%)p0.07(5.81%)d0.15(12.09%) 0.001203933 - 1.862051810
133 RY*(4)C4 s(0.00%)p1.00(71.29%)d0.40(28.71%) 0.000981206 - 0.639375288
134 RY*(5)C4 s(5.48%)p2.60(14.26%)d14.64(80.26%) 0.000481638 - 1.385579575
135 RY*(6)C4 s(0.85%)p12.40(10.58%)d99.99(88.57%) 0.000419299 - 2.105493712
136 RY*(7)C4 s(0.00%)p1.00(18.91%)d4.29(81.09%) 0.000227786 - 1.414979561
137 RY*(8)C4 s(6.65%)p7.20(47.87%)d6.84(45.48%) 0.000148900 - 2.039440662
138 RY*(9)C4 s(1.10%)p45.32(49.98%)d44.35(48.92%) 0.000109020 - 2.370587266
139 RY*(10)C4 s(9.72%)p4.41(42.84%)d4.88(47.45%) 0.000110734 - 2.288465446
140 RY*(11)C4 s(5.95%)p10.61(63.12%)d5.20(30.94%) 0.000056459 - 1.418873186
141 RY*(12)C4 s(0.00%)p1.00(9.30%)d9.75(90.70%) 0.000053411 - 1.047846723
142 RY*(13)C4 s(32.04%)p1.22(39.18%)d0.90(28.78%) 0.000036333 - 1.978057554
143 RY*(14)C4 s(0.00%)p1.00(19.09%)d4.24(80.91%) 0.000036564 - 2.875729630
144 RY*(15)C4 s(6.16%)p2.38(14.67%)d12.84(79.16%) 0.000013705 - 3.634532007
145 RY*(16)C4 s(3.12%)p20.89(65.08%)d10.21(31.80%) 0.000017022 - 1.632755203
146 RY*(17)C4 s(0.00%)p1.00(87.93%)d0.14(12.07%) 0.000007322 - 2.695916847
147 RY*(18)C4 s(0.00%)p1.00(91.04%)d0.10(8.96%) 0.000008945 - 0.480047258
148 RY*(19)C4 s(35.35%)p1.70(60.14%)d0.13(4.51%) 0.000010725 - 2.168093237
149 RY*(20)C4 s(97.85%)p0.00(0.09%)d0.02(2.06%) 0.000000820 - 21.812895992
150 RY*(21)C4 s(0.00%)p1.00(2.51%)d38.84(97.49%) 0.000001176 - 3.195894942
151 RY*(22)C4 s(12.96%)p0.04(0.54%)d6.67(86.50%) 0.000002112 - 3.186758712
152 RY*(1)C5 s(5.99%)p15.68(93.86%)d0.03(0.15%) 0.019380043 - 1.188032430
153 RY*(2)C5 s(7.47%)p10.11(75.48%)d2.29(17.06%) 0.005254808 - 1.620565967
154 RY*(3)C5 s(0.00%)p1.00(8.62%)d10.60(91.38%) 0.003253122 - 2.136756782
155 RY*(4)C5 s(2.65%)p6.64(17.59%)d30.10(79.76%) 0.003000337 - 2.857359245
156 RY*(5)C5 s(0.00%)p1.00(7.68%)d12.02(92.32%) 0.001202565 - 1.798932502
157 RY*(6)C5 s(6.15%)p2.84(17.43%)d12.43(76.43%) 0.000874983 - 2.629962951
158 RY*(7)C5 s(76.70%)p0.18(13.75%)d0.12(9.55%) 0.000502755 - 1.579394462
159 RY*(8)C5 s(15.42%)p4.05(62.43%)d1.44(22.15%) 0.000299883 - 1.609944921
160 RY*(9)C5 s(0.00%)p1.00(89.53%)d0.12(10.47%) 0.000196235 - 0.642654842
161 RY*(10)C5 s(14.93%)p2.20(32.89%)d3.50(52.18%) 0.000148197 - 5.368914584
162 RY*(11)C5 s(51.28%)p0.68(34.95%)d0.27(13.77%) 0.000078957 - 5.808105245
163 RY*(12)C5 s(17.01%)p3.63(61.69%)d1.25(21.31%) 0.000036874 - 5.189715633
164 RY*(13)C5 s(0.00%)p1.00(81.61%)d0.23(18.39%) 0.000032759 - 0.808262458
165 RY*(14)C5 s(1.45%)p9.74(14.11%)d58.27(84.44%) 0.000015046 - 3.051686234
166 RY*(15)C5 s(0.78%)p99.99(90.71%)d10.87(8.50%) 0.000014724 - 1.788625600
167 RY*(16)C5 s(0.00%)p1.00(5.64%)d16.74(94.36%) 0.000000439 - 2.707775186
168 RY*(17)C5 s(35.94%)p0.10(3.64%)d1.68(60.42%) 0.000007137 - 6.890928132
169 RY*(18)C5 s(0.00%)p1.00(9.65%)d9.36(90.35%) 0.000001029 - 2.907294265
170 RY*(19)C5 s(0.00%)p1.00(97.42%)d0.03(2.58%) 0.000000997 - 2.633615259
171 RY*(20)C5 s(19.80%)p0.06(1.12%)d3.99(79.08%) 0.000009227 - 5.795509066
172 RY*(21)C5 s(6.80%)p10.95(74.48%)d2.75(18.71%) 0.000001849 - 3.527282188
173 RY*(22)C5 s(37.66%)p0.16(6.20%)d1.49(56.15%) 0.000007486 - 2.438862463
174 RY*(1)O6 s(10.45%)p8.13(84.89%)d0.45(4.67%) 0.002377131 - 1.190836790
175 RY*(2)O6 s(0.00%)p1.00(93.77%)d0.07(6.23%) 0.001447007 - 0.738682289
176 RY*(3)O6 s(44.87%)p1.10(49.32%)d0.13(5.82%) 0.000734034 - 2.192594544
177 RY*(4)O6 s(20.97%)p1.24(25.92%)d2.53(53.11%) 0.000309349 - 1.529008974
178 RY*(5)O6 s(14.07%)p3.01(42.35%)d3.10(43.58%) 0.000210290 - 1.503455402
179 RY*(6)O6 s(0.00%)p1.00(0.44%)d99.99(99.56%) 0.000210705 - 1.657165439
180 RY*(7)O6 s(4.15%)p7.42(30.78%)d15.69(65.07%) 0.000139268 - 1.939973130
181 RY*(8)O6 s(5.04%)p17.72(89.34%)d1.11(5.62%) 0.000067705 - 2.183556132
182 RY*(9)O6 s(0.00%)p1.00(83.27%)d0.20(16.73%) 0.000047759 - 1.552423252
183 RY*(10)O6 s(16.18%)p5.12(82.76%)d0.07(1.07%) 0.000030847 - 1.693829637
184 RY*(11)O6 s(0.17%)p99.99(21.50%)d99.99(78.33%) 0.000032123 - 2.291039231
185 RY*(12)O6 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000143 - 4.972742068
186 RY*(13)O6 s(99.90%)p0.00(0.10%)d0.00(0.01%) 0.000000028 - 49.526425287
187 RY*(14)O6 s(0.04%)p35.91(1.43%)d99.99(98.53%) 0.000002307 - 6.241854102
188 RY*(15)O6 s(0.00%)p1.00(12.76%)d6.84(87.24%) 0.000000331 - 1.482856912
189 RY*(16)O6 s(0.00%)p1.00(10.12%)d8.88(89.88%) 0.000000716 - 6.187353142
190 RY*(17)O6 s(0.27%)p99.99(93.48%)d23.22(6.25%) 0.000001836 - 4.951290336
191 RY*(18)O6 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000000016 - 6.632098964
192 RY*(19)O6 s(3.61%)p19.77(71.30%)d6.96(25.09%) 0.000004037 - 3.448842494
193 RY*(20)O6 s(0.13%)p2.09(0.27%)d99.99(99.60%) 0.000000321 - 6.943688720
194 RY*(21)O6 s(80.16%)p0.08(6.75%)d0.16(13.08%) 0.000005500 - 1.361448807
195 RY*(22)O6 s(0.06%)p12.19(0.74%)d99.99(99.20%) 0.000000205 - 6.772773186
196 RY*(1)O7 s(33.10%)p1.88(62.19%)d0.14(4.70%) 0.005102978 - 0.794769601
197 RY*(2)O7 s(0.00%)p1.00(95.34%)d0.05(4.66%) 0.002748357 - 0.878084390
198 RY*(3)O7 s(7.82%)p11.34(88.60%)d0.46(3.58%) 0.001554418 - 1.038696831
199 RY*(4)O7 s(39.04%)p1.50(58.37%)d0.07(2.59%) 0.000819235 - 1.381417257
200 RY*(5)O7 s(22.80%)p2.73(62.16%)d0.66(15.03%) 0.000586633 - 1.444092036
201 RY*(6)O7 s(1.50%)p59.76(89.92%)d5.70(8.58%) 0.000446293 - 1.405527203
202 RY*(7)O7 s(0.00%)p1.00(4.70%)d20.30(95.30%) 0.000172738 - 2.587670652
203 RY*(8)O7 s(34.33%)p1.06(36.32%)d0.86(29.35%) 0.000121115 - 3.064385850
204 RY*(9)O7 s(10.09%)p1.56(15.79%)d7.34(74.11%) 0.000060642 - 2.460905930
205 RY*(10)O7 s(0.00%)p1.00(74.04%)d0.35(25.96%) 0.000058742 - 1.085081981
206 RY*(11)O7 s(16.24%)p1.94(31.58%)d3.21(52.19%) 0.000036117 - 2.634111050
207 RY*(12)O7 s(0.00%)p1.00(99.41%)d0.01(0.59%) 0.000000285 - 4.890122461
208 RY*(13)O7 s(25.39%)p2.89(73.37%)d0.05(1.24%) 0.000003074 - 4.020512119
209 RY*(14)O7 s(1.38%)p1.58(2.18%)d69.68(96.43%) 0.000000808 - 7.160001303
210 RY*(15)O7 s(0.00%)p1.00(23.08%)d3.33(76.92%) 0.000000872 - 1.664290908
211 RY*(16)O7 s(0.00%)p1.00(3.40%)d28.45(96.60%) 0.000000034 - 6.645061882
212 RY*(17)O7 s(99.70%)p0.00(0.07%)d0.00(0.22%) 0.000000066 - 49.449656423
213 RY*(18)O7 s(0.00%)p1.00(0.12%)d99.99(99.88%) 0.000003970 - 6.248667798
214 RY*(19)O7 s(2.13%)p34.50(73.58%)d11.39(24.29%) 0.000005594 - 4.072332108
215 RY*(20)O7 s(0.47%)p3.26(1.52%)d99.99(98.02%) 0.000005658 - 7.098289793
216 RY*(21)O7 s(5.93%)p0.65(3.83%)d15.22(90.24%) 0.000007415 - 2.290056378
217 RY*(22)O7 s(0.05%)p12.65(0.69%)d99.99(99.25%) 0.000000595 - 6.883521441
218 RY*(1)C8 s(30.84%)p1.88(58.06%)d0.36(11.10%) 0.003850019 - 1.068358478
219 RY*(2)C8 s(18.87%)p3.39(63.99%)d0.91(17.14%) 0.002160883 - 1.082018427
220 RY*(3)C8 s(0.00%)p1.00(71.84%)d0.39(28.16%) 0.001854834 - 1.071949854
221 RY*(4)C8 s(8.29%)p6.64(55.06%)d4.42(36.65%) 0.001052700 - 1.299841309
222 RY*(5)C8 s(1.14%)p26.45(30.19%)d60.17(68.67%) 0.000963709 - 1.324769016
223 RY*(6)C8 s(0.00%)p1.00(36.38%)d1.75(63.62%) 0.000815811 - 1.342266405
224 RY*(7)C8 s(37.14%)p1.22(45.41%)d0.47(17.45%) 0.000306685 - 2.036720415
225 RY*(8)C8 s(30.85%)p0.90(27.76%)d1.34(41.39%) 0.000171112 - 1.541919773
226 RY*(9)C8 s(0.00%)p1.00(41.74%)d1.40(58.26%) 0.000162709 - 0.923473525
227 RY*(10)C8 s(21.05%)p3.00(63.22%)d0.75(15.74%) 0.000083457 - 0.832271039
228 RY*(11)C8 s(0.00%)p1.00(15.97%)d5.26(84.03%) 0.000030492 - 2.697463891
229 RY*(12)C8 s(5.05%)p6.03(30.41%)d12.79(64.55%) 0.000037219 - 1.404741388
230 RY*(13)C8 s(31.92%)p1.12(35.82%)d1.01(32.26%) 0.000004844 - 1.363126038
231 RY*(14)C8 s(0.35%)p5.11(1.78%)d99.99(97.87%) 0.000002781 - 3.391579092
232 RY*(15)C8 s(9.78%)p8.47(82.84%)d0.75(7.38%) 0.000010383 - 2.321869736
233 RY*(16)C8 s(0.00%)p1.00(9.29%)d9.76(90.71%) 0.000000104 - 2.563092457
234 RY*(17)C8 s(3.84%)p24.44(93.84%)d0.60(2.32%) 0.000002323 - 1.875282240
235 RY*(18)C8 s(0.00%)p1.00(99.25%)d0.01(0.75%) 0.000000027 - 2.776069050
236 RY*(19)C8 s(99.17%)p0.01(0.55%)d0.00(0.28%) 0.000001072 - 22.650041134
237 RY*(20)C8 s(0.00%)p1.00(25.64%)d2.90(74.36%) 0.000000027 - 1.622739438
238 RY*(21)C8 s(0.68%)p15.78(10.74%)d99.99(88.57%) 0.000001356 - 2.397141758
239 RY*(22)C8 s(0.78%)p1.36(1.05%)d99.99(98.17%) 0.000000463 - 3.449993079
240 RY*(1)C9 s(10.06%)p8.62(86.70%)d0.32(3.23%) 0.002241250 - 0.789094874
241 RY*(2)C9 s(0.00%)p1.00(79.88%)d0.25(20.12%) 0.000752772 - 0.960055082
242 RY*(3)C9 s(34.74%)p1.80(62.54%)d0.08(2.72%) 0.000474505 - 1.618698141
243 RY*(4)C9 s(40.44%)p1.29(52.04%)d0.19(7.52%) 0.000223924 - 0.758421181
244 RY*(5)C9 s(17.81%)p1.05(18.74%)d3.56(63.45%) 0.000115214 - 1.299761104
245 RY*(6)C9 s(0.00%)p1.00(36.29%)d1.76(63.71%) 0.000111188 - 1.057557001
246 RY*(7)C9 s(0.00%)p1.00(34.68%)d1.88(65.32%) 0.000031444 - 1.155330277
247 RY*(8)C9 s(5.51%)p4.54(25.00%)d12.61(69.49%) 0.000039131 - 1.580107667
248 RY*(9)C9 s(5.84%)p15.37(89.75%)d0.75(4.41%) 0.000005539 - 2.828443296
249 RY*(10)C9 s(10.25%)p8.15(83.50%)d0.61(6.25%) 0.000004233 - 0.388118081
250 RY*(11)C9 s(18.34%)p4.01(73.62%)d0.44(8.04%) 0.000002407 - 2.212751604
251 RY*(12)C9 s(0.00%)p1.00(91.01%)d0.10(8.99%) 0.000000123 - 2.922056743
252 RY*(13)C9 s(36.90%)p0.68(25.16%)d1.03(37.94%) 0.000009831 - 1.155300542
253 RY*(14)C9 s(4.93%)p0.52(2.58%)d18.76(92.49%) 0.000001683 - 3.155573338
254 RY*(15)C9 s(0.00%)p1.00(20.48%)d3.88(79.52%) 0.000005646 - 1.533516396
255 RY*(16)C9 s(0.00%)p1.00(34.67%)d1.88(65.33%) 0.000000038 - 2.217444618
256 RY*(17)C9 s(0.00%)p1.00(3.12%)d31.05(96.88%) 0.000000352 - 3.149066647
257 RY*(18)C9 s(99.69%)p0.00(0.15%)d0.00(0.16%) 0.000000312 - 23.183148287
258 RY*(19)C9 s(9.35%)p7.53(70.38%)d2.17(20.26%) 0.000005273 - 0.870811228
259 RY*(20)C9 s(0.80%)p5.89(4.71%)d99.99(94.49%) 0.000002389 - 2.361225368
260 RY*(21)C9 s(4.38%)p0.80(3.50%)d21.05(92.13%) 0.000003755 - 1.956224438
261 RY*(22)C9 s(0.90%)p2.18(1.96%)d99.99(97.14%) 0.000002887 - 2.797271231
262 RY*(1)H10 s(92.40%)p0.08(7.60%) 0.000549867 - 0.892988568
263 RY*(2)H10 s(46.11%)p1.17(53.89%) 0.000150941 - 1.939199332
264 RY*(3)H10 s(0.00%)p1.00(100.00%) 0.000100370 - 1.932976062
265 RY*(4)H10 s(54.47%)p0.84(45.53%) 0.000059346 - 2.079163425
266 RY*(5)H10 s(7.05%)p13.19(92.95%) 0.000012639 - 2.701644460
267 RY*(1)H11 s(98.06%)p0.02(1.94%) 0.000972126 - 0.947133538
268 RY*(2)H11 s(75.16%)p0.33(24.84%) 0.000190445 - 1.929839206
269 RY*(3)H11 s(0.84%)p99.99(99.16%) 0.000113661 - 2.020646536
270 RY*(4)H11 s(21.07%)p3.75(78.93%) 0.000074565 - 2.068268061
271 RY*(5)H11 s(4.89%)p19.45(95.11%) 0.000041756 - 2.629321554
272 RY*(1)H12 s(98.06%)p0.02(1.94%) 0.000972126 - 0.947133538
273 RY*(2)H12 s(75.16%)p0.33(24.84%) 0.000190445 - 1.929839206
274 RY*(3)H12 s(0.84%)p99.99(99.16%) 0.000113661 - 2.020646536
275 RY*(4)H12 s(21.07%)p3.75(78.93%) 0.000074565 - 2.068268061
276 RY*(5)H12 s(4.89%)p19.45(95.11%) 0.000041756 - 2.629321554
277 RY*(1)H13 s(96.81%)p0.03(3.19%) 0.001327880 - 0.749417301
278 RY*(2)H13 s(67.46%)p0.48(32.54%) 0.000287854 - 2.102093150
279 RY*(3)H13 s(24.11%)p3.15(75.89%) 0.000091593 - 2.243818328
280 RY*(4)H13 s(6.12%)p15.35(93.88%) 0.000045283 - 2.738601376
281 RY*(5)H13 s(5.54%)p17.06(94.46%) 0.000029123 - 2.150205667
282 RY*(1)H14 s(96.81%)p0.03(3.19%) 0.001327880 - 0.749417301
283 RY*(2)H14 s(67.46%)p0.48(32.54%) 0.000287854 - 2.102093150
284 RY*(3)H14 s(24.11%)p3.15(75.89%) 0.000091593 - 2.243818328
285 RY*(4)H14 s(6.12%)p15.35(93.88%) 0.000045283 - 2.738601376
286 RY*(5)H14 s(5.54%)p17.06(94.46%) 0.000029123 - 2.150205667
287 RY*(1)H15 s(99.71%)p0.00(0.29%) 0.001922530 - 1.403771003
288 RY*(2)H15 s(0.00%)p1.00(100.00%) 0.000222385 - 1.903885666
289 RY*(3)H15 s(74.55%)p0.34(25.45%) 0.000152470 - 2.068157639
290 RY*(4)H15 s(17.67%)p4.66(82.33%) 0.000065600 - 2.305934121
291 RY*(5)H15 s(8.11%)p11.33(91.89%) 0.000045459 - 2.516683558
292 RY*(1)H16 s(99.83%)p0.00(0.17%) 0.002124938 - 1.224305201
293 RY*(2)H16 s(77.89%)p0.28(22.11%) 0.000196721 - 2.005214680
294 RY*(3)H16 s(0.00%)p1.00(100.00%) 0.000186915 - 1.930337748
295 RY*(4)H16 s(20.00%)p4.00(80.00%) 0.000105857 - 2.308560601
296 RY*(5)H16 s(2.32%)p42.08(97.68%) 0.000049601 - 2.767481228
297 RY*(1)C17 s(9.21%)p7.84(72.19%)d2.02(18.60%) 0.002267995 - 0.939786923
298 RY*(2)C17 s(3.57%)p21.48(76.71%)d5.52(19.72%) 0.002055663 - 0.988508683
299 RY*(3)C17 s(9.41%)p8.48(79.75%)d1.15(10.84%) 0.001022204 - 1.175449090
300 RY*(4)C17 s(24.23%)p2.55(61.74%)d0.58(14.03%) 0.000456469 - 0.879315149
301 RY*(5)C17 s(0.98%)p13.94(13.68%)d86.99(85.34%) 0.000162416 - 1.141941796
302 RY*(6)C17 s(8.79%)p4.63(40.71%)d5.75(50.50%) 0.000125915 - 1.189549839
303 RY*(7)C17 s(12.67%)p1.95(24.73%)d4.94(62.60%) 0.000126023 - 1.083028999
304 RY*(8)C17 s(1.58%)p29.89(47.35%)d32.24(51.07%) 0.000059622 - 1.017214382
305 RY*(9)C17 s(12.04%)p4.52(54.43%)d2.79(33.54%) 0.000031762 - 1.823217523
306 RY*(10)C17 s(79.29%)p0.05(3.99%)d0.21(16.72%) 0.000003284 - 0.772836641
307 RY*(11)C17 s(1.83%)p44.14(80.72%)d9.54(17.45%) 0.000004537 - 1.645636463
308 RY*(12)C17 s(2.51%)p37.07(92.98%)d1.80(4.51%) 0.000001847 - 2.719868878
309 RY*(13)C17 s(0.06%)p99.99(94.68%)d93.17(5.26%) 0.000003044 - 2.819111436
310 RY*(14)C17 s(1.33%)p8.14(10.85%)d65.85(87.81%) 0.000000759 - 3.301407573
311 RY*(15)C17 s(5.49%)p4.02(22.07%)d13.20(72.44%) 0.000001274 - 2.518933429
312 RY*(16)C17 s(98.89%)p0.01(0.98%)d0.00(0.13%) 0.000000146 - 23.042061001
313 RY*(17)C17 s(2.81%)p24.93(70.06%)d9.66(27.13%) 0.000007188 - 0.703883285
314 RY*(18)C17 s(1.37%)p3.44(4.72%)d68.35(93.90%) 0.000001362 - 3.189775426
315 RY*(19)C17 s(14.37%)p0.62(8.89%)d5.34(76.74%) 0.000008044 - 1.190364626
316 RY*(20)C17 s(4.73%)p0.46(2.16%)d19.71(93.12%) 0.000001260 - 3.349365030
317 RY*(21)C17 s(4.65%)p5.43(25.24%)d15.08(70.11%) 0.000001747 - 2.135399240
318 RY*(22)C17 s(0.19%)p62.06(11.84%)d99.99(87.96%) 0.000002516 - 3.200208756
319 RY*(1)H18 s(99.95%)p0.00(0.05%) 0.002211283 - 0.765043630
320 RY*(2)H18 s(72.28%)p0.38(27.72%) 0.000200131 - 1.983416288
321 RY*(3)H18 s(12.35%)p7.10(87.65%) 0.000103465 - 2.078325575
322 RY*(4)H18 s(14.17%)p6.06(85.83%) 0.000109763 - 2.159299907
323 RY*(5)H18 s(1.28%)p77.37(98.72%) 0.000038480 - 2.688090568
324 RY*(1)H19 s(97.05%)p0.03(2.95%) 0.000657458 - 0.749053937
325 RY*(2)H19 s(91.23%)p0.10(8.77%) 0.000242210 - 2.090795804
326 RY*(3)H19 s(1.48%)p66.60(98.52%) 0.000128805 - 1.969709653
327 RY*(4)H19 s(3.04%)p31.91(96.96%) 0.000057878 - 2.179065958
328 RY*(5)H19 s(7.23%)p12.83(92.77%) 0.000027348 - 2.721999154
329 RY*(1)H20 s(97.22%)p0.03(2.78%) 0.000750623 - 0.540359008
330 RY*(2)H20 s(90.18%)p0.11(9.82%) 0.000216222 - 2.219856230
331 RY*(3)H20 s(4.56%)p20.95(95.44%) 0.000115752 - 1.972187597
332 RY*(4)H20 s(1.76%)p55.70(98.24%) 0.000040123 - 2.845538276
333 RY*(5)H20 s(6.31%)p14.86(93.69%) 0.000041690 - 2.127030888
334 RY*(1)H21 s(97.22%)p0.03(2.78%) 0.000750623 - 0.540359008
335 RY*(2)H21 s(90.18%)p0.11(9.82%) 0.000216222 - 2.219856230
336 RY*(3)H21 s(4.56%)p20.95(95.44%) 0.000115752 - 1.972187597
337 RY*(4)H21 s(1.76%)p55.70(98.24%) 0.000040123 - 2.845538276
338 RY*(5)H21 s(6.31%)p14.86(93.69%) 0.000041690 - 2.127030888
339 RY*(1)H22 s(97.05%)p0.03(2.95%) 0.000657458 - 0.749053937
340 RY*(2)H22 s(91.23%)p0.10(8.77%) 0.000242210 - 2.090795804
341 RY*(3)H22 s(1.48%)p66.60(98.52%) 0.000128805 - 1.969709653
342 RY*(4)H22 s(3.04%)p31.91(96.96%) 0.000057878 - 2.179065958
343 RY*(5)H22 s(7.23%)p12.83(92.77%) 0.000027348 - 2.721999154
344 RY*(1)H23 s(99.95%)p0.00(0.05%) 0.002211283 - 0.765043630
345 RY*(2)H23 s(72.28%)p0.38(27.72%) 0.000200131 - 1.983416288
346 RY*(3)H23 s(12.35%)p7.10(87.65%) 0.000103465 - 2.078325575
347 RY*(4)H23 s(14.17%)p6.06(85.83%) 0.000109763 - 2.159299906
348 RY*(5)H23 s(1.28%)p77.37(98.72%) 0.000038480 - 2.688090569

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-N2 349, 350 1.977296127 - -0.703276528
2 BD(1)C1-H21 351, 352 1.988440806 - -0.516998592
3 BD(1)C1-H22 353, 354 1.990939717 - -0.516504221
4 BD(1)C1-H23 355, 356 1.994797064 - -0.516734829
5 BD(1)N2-C3 357, 358 1.982123331 - -0.744014788
6 BD(1)N2-C17 359, 360 1.977296127 - -0.703276528
7 BD(1)C3-C4 361, 362 1.982404119 - -0.765944170
8 BD(2)C3-C4 363, 364 1.902109622 - -0.288079408
9 BD(1)C3-H16 365, 366 1.979414411 - -0.529324886
10 BD(1)C4-C5 367, 368 1.974787918 - -0.670799650
11 BD(1)C4-H15 369, 370 1.974645403 - -0.523815990
12 BD(1)C5-O6 371, 372 1.995665466 - -1.083593774
13 BD(2)C5-O6 373, 374 1.986901435 - -0.382750787
14 BD(1)C5-O7 375, 376 1.991841128 - -0.911669612
15 BD(1)O7-C8 377, 378 1.989373991 - -0.811304841
16 BD(1)C8-C9 379, 380 1.991057658 - -0.636653039
17 BD(1)C8-H13 381, 382 1.984562073 - -0.517130081
18 BD(1)C8-H14 383, 384 1.984562074 - -0.517130081
19 BD(1)C9-H10 385, 386 1.981984411 - -0.507352537
20 BD(1)C9-H11 387, 388 1.988037676 - -0.506440418
21 BD(1)C9-H12 389, 390 1.988037676 - -0.506440418
22 BD(1)C17-H18 391, 392 1.994797064 - -0.516734829
23 BD(1)C17-H19 393, 394 1.990939717 - -0.516504221
24 BD(1)C17-H20 395, 396 1.988440806 - -0.516998592
25 CR(1)C1 397 1.999323272 - -10.062059460
26 CR(1)N2 398 1.999432039 - -14.159521296
27 CR(1)C3 399 1.999003709 - -10.075446492
28 CR(1)C4 400 1.998902609 - -10.039769368
29 CR(1)C5 401 1.999352736 - -10.182618450
30 CR(1)O6 402 1.999741676 - -18.840393038
31 CR(1)O7 403 1.999722513 - -18.964545529
32 CR(1)C8 404 1.999214393 - -10.103669975
33 CR(1)C9 405 1.999358053 - -10.029641853
34 CR(1)C17 406 1.999323272 - -10.062059460
35 LP(1)N2 407 1.892738092 - -0.286921429
36 LP(1)O6 408 1.979257134 - -0.694777298
37 LP(2)O6 409 1.849321156 - -0.263218662
38 LP(1)O7 410 1.966599723 - -0.575796073
39 LP(2)O7 411 1.790582069 - -0.327037781
40 RY*(1)C1 412 0.002267995 - 0.939786923
41 RY*(2)C1 413 0.002055663 - 0.988508683
42 RY*(3)C1 414 0.001022204 - 1.175449090
43 RY*(4)C1 415 0.000456469 - 0.879315149
44 RY*(5)C1 416 0.000162416 - 1.141941796
45 RY*(6)C1 417 0.000125915 - 1.189549840
46 RY*(7)C1 418 0.000126023 - 1.083028997
47 RY*(8)C1 419 0.000059622 - 1.017214382
48 RY*(9)C1 420 0.000031762 - 1.823217521
49 RY*(10)C1 421 0.000003284 - 0.772836652
50 RY*(11)C1 422 0.000004537 - 1.645636469
51 RY*(12)C1 423 0.000001847 - 2.719868879
52 RY*(13)C1 424 0.000003044 - 2.819111436
53 RY*(14)C1 425 0.000000759 - 3.301407573
54 RY*(15)C1 426 0.000001274 - 2.518933429
55 RY*(16)C1 427 0.000000146 - 23.042060999
56 RY*(17)C1 428 0.000007188 - 0.703883284
57 RY*(18)C1 429 0.000001362 - 3.189775426
58 RY*(19)C1 430 0.000008044 - 1.190364623
59 RY*(20)C1 431 0.000001260 - 3.349365025
60 RY*(21)C1 432 0.000001747 - 2.135399238
61 RY*(22)C1 433 0.000002516 - 3.200208756
62 RY*(1)N2 434 0.011349838 - 0.604459560
63 RY*(2)N2 435 0.001307305 - 1.335449619
64 RY*(3)N2 436 0.001122213 - 1.095150690
65 RY*(4)N2 437 0.001051837 - 1.264130554
66 RY*(5)N2 438 0.000678578 - 1.355672172
67 RY*(6)N2 439 0.000509723 - 1.511471526
68 RY*(7)N2 440 0.000156587 - 2.196044221
69 RY*(8)N2 441 0.000165106 - 4.316061525
70 RY*(9)N2 442 0.000118124 - 2.094812815
71 RY*(10)N2 443 0.000068923 - 2.152345173
72 RY*(11)N2 444 0.000067453 - 2.889783144
73 RY*(12)N2 445 0.000067745 - 1.747410280
74 RY*(13)N2 446 0.000038202 - 2.264988708
75 RY*(14)N2 447 0.000012060 - 3.390996839
76 RY*(15)N2 448 0.000012000 - 2.505761945
77 RY*(16)N2 449 0.000003805 - 3.441671132
78 RY*(17)N2 450 0.000008069 - 1.503507233
79 RY*(18)N2 451 0.000005250 - 4.980005485
80 RY*(19)N2 452 0.000007627 - 3.861407503
81 RY*(20)N2 453 0.000001120 - 4.542858143
82 RY*(21)N2 454 0.000000108 - 34.817397008
83 RY*(22)N2 455 0.000008945 - 3.758615042
84 RY*(1)C3 456 0.005126443 - 1.126572923
85 RY*(2)C3 457 0.002941277 - 0.789075150
86 RY*(3)C3 458 0.002752380 - 1.052781782
87 RY*(4)C3 459 0.001303090 - 1.980796171
88 RY*(5)C3 460 0.000805141 - 1.930866281
89 RY*(6)C3 461 0.000307755 - 3.254746116
90 RY*(7)C3 462 0.000236880 - 1.055066227
91 RY*(8)C3 463 0.000214475 - 1.951517657
92 RY*(9)C3 464 0.000170229 - 1.846237781
93 RY*(10)C3 465 0.000089555 - 1.073339046
94 RY*(11)C3 466 0.000062606 - 2.295390038
95 RY*(12)C3 467 0.000066071 - 1.698625215
96 RY*(13)C3 468 0.000063166 - 2.131968707
97 RY*(14)C3 469 0.000044454 - 2.216339468
98 RY*(15)C3 470 0.000025951 - 1.279683730
99 RY*(16)C3 471 0.000014649 - 3.123699301
100 RY*(17)C3 472 0.000002056 - 3.061504279
101 RY*(18)C3 473 0.000006867 - 3.023660621
102 RY*(19)C3 474 0.000001757 - 19.983931613
103 RY*(20)C3 475 0.000004159 - 3.056326534
104 RY*(21)C3 476 0.000003519 - 2.024009246
105 RY*(22)C3 477 0.000005568 - 3.519173651
106 RY*(1)C4 478 0.005950856 - 1.160127528
107 RY*(2)C4 479 0.004054785 - 1.104145849
108 RY*(3)C4 480 0.001203933 - 1.862051810
109 RY*(4)C4 481 0.000981206 - 0.639375288
110 RY*(5)C4 482 0.000481638 - 1.385579575
111 RY*(6)C4 483 0.000419299 - 2.105493712
112 RY*(7)C4 484 0.000227786 - 1.414979561
113 RY*(8)C4 485 0.000148900 - 2.039440662
114 RY*(9)C4 486 0.000109020 - 2.370587266
115 RY*(10)C4 487 0.000110734 - 2.288465446
116 RY*(11)C4 488 0.000056459 - 1.418873186
117 RY*(12)C4 489 0.000053411 - 1.047846723
118 RY*(13)C4 490 0.000036333 - 1.978057554
119 RY*(14)C4 491 0.000036564 - 2.875729630
120 RY*(15)C4 492 0.000013705 - 3.634532007
121 RY*(16)C4 493 0.000017022 - 1.632755203
122 RY*(17)C4 494 0.000007322 - 2.695916847
123 RY*(18)C4 495 0.000008945 - 0.480047258
124 RY*(19)C4 496 0.000010725 - 2.168093237
125 RY*(20)C4 497 0.000000820 - 21.812895992
126 RY*(21)C4 498 0.000001176 - 3.195894942
127 RY*(22)C4 499 0.000002112 - 3.186758712
128 RY*(1)C5 500 0.019380043 - 1.188032430
129 RY*(2)C5 501 0.005254808 - 1.620565967
130 RY*(3)C5 502 0.003253122 - 2.136756782
131 RY*(4)C5 503 0.003000337 - 2.857359245
132 RY*(5)C5 504 0.001202565 - 1.798932502
133 RY*(6)C5 505 0.000874983 - 2.629962951
134 RY*(7)C5 506 0.000502755 - 1.579394462
135 RY*(8)C5 507 0.000299883 - 1.609944921
136 RY*(9)C5 508 0.000196235 - 0.642654842
137 RY*(10)C5 509 0.000148197 - 5.368914584
138 RY*(11)C5 510 0.000078957 - 5.808105245
139 RY*(12)C5 511 0.000036874 - 5.189715633
140 RY*(13)C5 512 0.000032759 - 0.808262458
141 RY*(14)C5 513 0.000015046 - 3.051686234
142 RY*(15)C5 514 0.000014724 - 1.788625600
143 RY*(16)C5 515 0.000000439 - 2.707775186
144 RY*(17)C5 516 0.000007137 - 6.890928132
145 RY*(18)C5 517 0.000001029 - 2.907294265
146 RY*(19)C5 518 0.000000997 - 2.633615259
147 RY*(20)C5 519 0.000009227 - 5.795509066
148 RY*(21)C5 520 0.000001849 - 3.527282188
149 RY*(22)C5 521 0.000007486 - 2.438862463
150 RY*(1)O6 522 0.002377131 - 1.190836790
151 RY*(2)O6 523 0.001447007 - 0.738682289
152 RY*(3)O6 524 0.000734034 - 2.192594544
153 RY*(4)O6 525 0.000309349 - 1.529008974
154 RY*(5)O6 526 0.000210290 - 1.503455402
155 RY*(6)O6 527 0.000210705 - 1.657165439
156 RY*(7)O6 528 0.000139268 - 1.939973130
157 RY*(8)O6 529 0.000067705 - 2.183556132
158 RY*(9)O6 530 0.000047759 - 1.552423252
159 RY*(10)O6 531 0.000030847 - 1.693829637
160 RY*(11)O6 532 0.000032123 - 2.291039231
161 RY*(12)O6 533 0.000000143 - 4.972742068
162 RY*(13)O6 534 0.000000028 - 49.526425287
163 RY*(14)O6 535 0.000002307 - 6.241854102
164 RY*(15)O6 536 0.000000331 - 1.482856912
165 RY*(16)O6 537 0.000000716 - 6.187353142
166 RY*(17)O6 538 0.000001836 - 4.951290336
167 RY*(18)O6 539 0.000000016 - 6.632098964
168 RY*(19)O6 540 0.000004037 - 3.448842494
169 RY*(20)O6 541 0.000000321 - 6.943688720
170 RY*(21)O6 542 0.000005500 - 1.361448807
171 RY*(22)O6 543 0.000000205 - 6.772773186
172 RY*(1)O7 544 0.005102978 - 0.794769601
173 RY*(2)O7 545 0.002748357 - 0.878084390
174 RY*(3)O7 546 0.001554418 - 1.038696831
175 RY*(4)O7 547 0.000819235 - 1.381417257
176 RY*(5)O7 548 0.000586633 - 1.444092036
177 RY*(6)O7 549 0.000446293 - 1.405527203
178 RY*(7)O7 550 0.000172738 - 2.587670652
179 RY*(8)O7 551 0.000121115 - 3.064385850
180 RY*(9)O7 552 0.000060642 - 2.460905930
181 RY*(10)O7 553 0.000058742 - 1.085081981
182 RY*(11)O7 554 0.000036117 - 2.634111050
183 RY*(12)O7 555 0.000000285 - 4.890122461
184 RY*(13)O7 556 0.000003074 - 4.020512119
185 RY*(14)O7 557 0.000000808 - 7.160001303
186 RY*(15)O7 558 0.000000872 - 1.664290908
187 RY*(16)O7 559 0.000000034 - 6.645061882
188 RY*(17)O7 560 0.000000066 - 49.449656423
189 RY*(18)O7 561 0.000003970 - 6.248667798
190 RY*(19)O7 562 0.000005594 - 4.072332108
191 RY*(20)O7 563 0.000005658 - 7.098289793
192 RY*(21)O7 564 0.000007415 - 2.290056378
193 RY*(22)O7 565 0.000000595 - 6.883521441
194 RY*(1)C8 566 0.003850019 - 1.068358478
195 RY*(2)C8 567 0.002160883 - 1.082018427
196 RY*(3)C8 568 0.001854834 - 1.071949854
197 RY*(4)C8 569 0.001052700 - 1.299841309
198 RY*(5)C8 570 0.000963709 - 1.324769016
199 RY*(6)C8 571 0.000815811 - 1.342266405
200 RY*(7)C8 572 0.000306685 - 2.036720415
201 RY*(8)C8 573 0.000171112 - 1.541919773
202 RY*(9)C8 574 0.000162709 - 0.923473525
203 RY*(10)C8 575 0.000083457 - 0.832271039
204 RY*(11)C8 576 0.000030492 - 2.697463891
205 RY*(12)C8 577 0.000037219 - 1.404741388
206 RY*(13)C8 578 0.000004844 - 1.363126038
207 RY*(14)C8 579 0.000002781 - 3.391579092
208 RY*(15)C8 580 0.000010383 - 2.321869736
209 RY*(16)C8 581 0.000000104 - 2.563092457
210 RY*(17)C8 582 0.000002323 - 1.875282240
211 RY*(18)C8 583 0.000000027 - 2.776069050
212 RY*(19)C8 584 0.000001072 - 22.650041134
213 RY*(20)C8 585 0.000000027 - 1.622739438
214 RY*(21)C8 586 0.000001356 - 2.397141758
215 RY*(22)C8 587 0.000000463 - 3.449993079
216 RY*(1)C9 588 0.002241250 - 0.789094874
217 RY*(2)C9 589 0.000752772 - 0.960055082
218 RY*(3)C9 590 0.000474505 - 1.618698141
219 RY*(4)C9 591 0.000223924 - 0.758421181
220 RY*(5)C9 592 0.000115214 - 1.299761104
221 RY*(6)C9 593 0.000111188 - 1.057557001
222 RY*(7)C9 594 0.000031444 - 1.155330277
223 RY*(8)C9 595 0.000039131 - 1.580107667
224 RY*(9)C9 596 0.000005539 - 2.828443296
225 RY*(10)C9 597 0.000004233 - 0.388118081
226 RY*(11)C9 598 0.000002407 - 2.212751604
227 RY*(12)C9 599 0.000000123 - 2.922056743
228 RY*(13)C9 600 0.000009831 - 1.155300542
229 RY*(14)C9 601 0.000001683 - 3.155573338
230 RY*(15)C9 602 0.000005646 - 1.533516396
231 RY*(16)C9 603 0.000000038 - 2.217444618
232 RY*(17)C9 604 0.000000352 - 3.149066647
233 RY*(18)C9 605 0.000000312 - 23.183148287
234 RY*(19)C9 606 0.000005273 - 0.870811228
235 RY*(20)C9 607 0.000002389 - 2.361225368
236 RY*(21)C9 608 0.000003755 - 1.956224438
237 RY*(22)C9 609 0.000002887 - 2.797271231
238 RY*(1)H10 610 0.000549867 - 0.892988568
239 RY*(2)H10 611 0.000150941 - 1.939199332
240 RY*(3)H10 612 0.000100370 - 1.932976062
241 RY*(4)H10 613 0.000059346 - 2.079163425
242 RY*(5)H10 614 0.000012639 - 2.701644460
243 RY*(1)H11 615 0.000972126 - 0.947133538
244 RY*(2)H11 616 0.000190445 - 1.929839206
245 RY*(3)H11 617 0.000113661 - 2.020646536
246 RY*(4)H11 618 0.000074565 - 2.068268061
247 RY*(5)H11 619 0.000041756 - 2.629321554
248 RY*(1)H12 620 0.000972126 - 0.947133538
249 RY*(2)H12 621 0.000190445 - 1.929839206
250 RY*(3)H12 622 0.000113661 - 2.020646536
251 RY*(4)H12 623 0.000074565 - 2.068268061
252 RY*(5)H12 624 0.000041756 - 2.629321554
253 RY*(1)H13 625 0.001327880 - 0.749417301
254 RY*(2)H13 626 0.000287854 - 2.102093150
255 RY*(3)H13 627 0.000091593 - 2.243818328
256 RY*(4)H13 628 0.000045283 - 2.738601376
257 RY*(5)H13 629 0.000029123 - 2.150205667
258 RY*(1)H14 630 0.001327880 - 0.749417301
259 RY*(2)H14 631 0.000287854 - 2.102093150
260 RY*(3)H14 632 0.000091593 - 2.243818328
261 RY*(4)H14 633 0.000045283 - 2.738601376
262 RY*(5)H14 634 0.000029123 - 2.150205667
263 RY*(1)H15 635 0.001922530 - 1.403771003
264 RY*(2)H15 636 0.000222385 - 1.903885666
265 RY*(3)H15 637 0.000152470 - 2.068157639
266 RY*(4)H15 638 0.000065600 - 2.305934121
267 RY*(5)H15 639 0.000045459 - 2.516683558
268 RY*(1)H16 640 0.002124938 - 1.224305201
269 RY*(2)H16 641 0.000196721 - 2.005214680
270 RY*(3)H16 642 0.000186915 - 1.930337748
271 RY*(4)H16 643 0.000105857 - 2.308560601
272 RY*(5)H16 644 0.000049601 - 2.767481228
273 RY*(1)C17 645 0.002267995 - 0.939786923
274 RY*(2)C17 646 0.002055663 - 0.988508683
275 RY*(3)C17 647 0.001022204 - 1.175449090
276 RY*(4)C17 648 0.000456469 - 0.879315149
277 RY*(5)C17 649 0.000162416 - 1.141941796
278 RY*(6)C17 650 0.000125915 - 1.189549839
279 RY*(7)C17 651 0.000126023 - 1.083028999
280 RY*(8)C17 652 0.000059622 - 1.017214382
281 RY*(9)C17 653 0.000031762 - 1.823217523
282 RY*(10)C17 654 0.000003284 - 0.772836641
283 RY*(11)C17 655 0.000004537 - 1.645636463
284 RY*(12)C17 656 0.000001847 - 2.719868878
285 RY*(13)C17 657 0.000003044 - 2.819111436
286 RY*(14)C17 658 0.000000759 - 3.301407573
287 RY*(15)C17 659 0.000001274 - 2.518933429
288 RY*(16)C17 660 0.000000146 - 23.042061001
289 RY*(17)C17 661 0.000007188 - 0.703883285
290 RY*(18)C17 662 0.000001362 - 3.189775426
291 RY*(19)C17 663 0.000008044 - 1.190364626
292 RY*(20)C17 664 0.000001260 - 3.349365030
293 RY*(21)C17 665 0.000001747 - 2.135399240
294 RY*(22)C17 666 0.000002516 - 3.200208756
295 RY*(1)H18 667 0.002211283 - 0.765043630
296 RY*(2)H18 668 0.000200131 - 1.983416288
297 RY*(3)H18 669 0.000103465 - 2.078325575
298 RY*(4)H18 670 0.000109763 - 2.159299907
299 RY*(5)H18 671 0.000038480 - 2.688090568
300 RY*(1)H19 672 0.000657458 - 0.749053937
301 RY*(2)H19 673 0.000242210 - 2.090795804
302 RY*(3)H19 674 0.000128805 - 1.969709653
303 RY*(4)H19 675 0.000057878 - 2.179065958
304 RY*(5)H19 676 0.000027348 - 2.721999154
305 RY*(1)H20 677 0.000750623 - 0.540359008
306 RY*(2)H20 678 0.000216222 - 2.219856230
307 RY*(3)H20 679 0.000115752 - 1.972187597
308 RY*(4)H20 680 0.000040123 - 2.845538276
309 RY*(5)H20 681 0.000041690 - 2.127030888
310 RY*(1)H21 682 0.000750623 - 0.540359008
311 RY*(2)H21 683 0.000216222 - 2.219856230
312 RY*(3)H21 684 0.000115752 - 1.972187597
313 RY*(4)H21 685 0.000040123 - 2.845538276
314 RY*(5)H21 686 0.000041690 - 2.127030888
315 RY*(1)H22 687 0.000657458 - 0.749053937
316 RY*(2)H22 688 0.000242210 - 2.090795804
317 RY*(3)H22 689 0.000128805 - 1.969709653
318 RY*(4)H22 690 0.000057878 - 2.179065958
319 RY*(5)H22 691 0.000027348 - 2.721999154
320 RY*(1)H23 692 0.002211283 - 0.765043630
321 RY*(2)H23 693 0.000200131 - 1.983416288
322 RY*(3)H23 694 0.000103465 - 2.078325575
323 RY*(4)H23 695 0.000109763 - 2.159299906
324 RY*(5)H23 696 0.000038480 - 2.688090569
325 BD*(1)C1-N2 0.012617526 - 0.332333079
326 BD*(1)C1-H21 0.008818123 - 0.396798820
327 BD*(1)C1-H22 0.007787110 - 0.401365959
328 BD*(1)C1-H23 0.026560382 - 0.375478596
329 BD*(1)N2-C3 0.022683122 - 0.397416112
330 BD*(1)N2-C17 0.012617526 - 0.332333079
331 BD*(1)C3-C4 0.014171044 - 0.645002875
332 BD*(2)C3-C4 0.048946118 - 0.035106709
333 BD*(1)C3-H16 0.037765283 - 0.416737890
334 BD*(1)C4-C5 0.057796326 - 0.425092466
335 BD*(1)C4-H15 0.015937900 - 0.430833341
336 BD*(1)C5-O6 0.021164404 - 0.612685146
337 BD*(2)C5-O6 0.265662256 - 0.004905039
338 BD*(1)C5-O7 0.101807551 - 0.362738353
339 BD*(1)O7-C8 0.032865369 - 0.253955903
340 BD*(1)C8-C9 0.007232851 - 0.384968258
341 BD*(1)C8-H13 0.020952827 - 0.386556104
342 BD*(1)C8-H14 0.020952827 - 0.386556104
343 BD*(1)C9-H10 0.004296541 - 0.388997135
344 BD*(1)C9-H11 0.008419564 - 0.394570677
345 BD*(1)C9-H12 0.008419564 - 0.394570677
346 BD*(1)C17-H18 0.026560382 - 0.375478596
347 BD*(1)C17-H19 0.007787110 - 0.401365959
348 BD*(1)C17-H20 0.008818123 - 0.396798820

Quote

The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch