WebMO Job Summary

384985: C7H5O3N 2-nitrobenzaldehyde isomer 2, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C7H5NO3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -550.236052229 Hartree
Dipole Moment 4.8688 Debye
Server class (386568)
CPU time 571.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.4070507 0.04693415936
b 1.2179475 0.04062635558
c 0.6683949 0.02229525401

Partial Charges

Atom Symbol Charge
1 C -0.054258  
2 C -0.192516  
3 C -0.044692  
4 C -0.510956  
5 C 1.312732  
6 C -0.585745  
7 N -0.014880  
8 O -0.158258  
9 O -0.131165  
10 C 0.148664  
11 O -0.372498  
12 H 0.122847  
13 H 0.133610  
14 H 0.104826  
15 H 0.104745  
16 H 0.137543  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.18206
2 - 2 - -19.18168
3 - 2 - -19.14323
4 - 2 - -14.57578
5 - 2 - -10.28336
6 - 2 - -10.26828
7 - 2 - -10.23258
8 - 2 - -10.22471
9 - 2 - -10.22238
10 - 2 - -10.22027
11 - 2 - -10.21858
12 - 2 - -1.25759
13 - 2 - -1.08484
14 - 2 - -1.07419
15 - 2 - -0.92072
16 - 2 - -0.83529
17 - 2 - -0.8084
18 - 2 - -0.73398
19 - 2 - -0.68397
20 - 2 - -0.6326
21 - 2 - -0.617
22 - 2 - -0.57778
23 - 2 - -0.56421
24 - 2 - -0.5431
25 - 2 - -0.53371
26 - 2 - -0.51082
27 - 2 - -0.48763
28 - 2 - -0.47656
29 - 2 - -0.46293
30 - 2 - -0.43713
31 - 2 - -0.41857
32 - 2 - -0.40143
33 - 2 - -0.40094
34 - 2 - -0.34248
35 - 2 - -0.33809
36 - 2 - -0.33082
37 - 2 - -0.3028
38 - 2 - -0.3021
39 - 2 - -0.28387
40 - 0 - -0.12002
41 - 0 - -0.08867
42 - 0 - -0.04127
43 - 0 - -0.01071
44 - 0 - -0.00875
45 - 0 - 0.01206
46 - 0 - 0.01468
47 - 0 - 0.0333
48 - 0 - 0.03834
49 - 0 - 0.0414
50 - 0 - 0.04571
51 - 0 - 0.0647
52 - 0 - 0.07125
53 - 0 - 0.07262
54 - 0 - 0.08019
55 - 0 - 0.09745
56 - 0 - 0.09996
57 - 0 - 0.10703
58 - 0 - 0.11738
59 - 0 - 0.12067
60 - 0 - 0.12401
61 - 0 - 0.12976
62 - 0 - 0.13442
63 - 0 - 0.13827
64 - 0 - 0.15279
65 - 0 - 0.15703
66 - 0 - 0.16907
67 - 0 - 0.17105
68 - 0 - 0.17391
69 - 0 - 0.17793
70 - 0 - 0.18225
71 - 0 - 0.18727
72 - 0 - 0.1961
73 - 0 - 0.20002
74 - 0 - 0.20509
75 - 0 - 0.20869
76 - 0 - 0.21423
77 - 0 - 0.21701
78 - 0 - 0.22168
79 - 0 - 0.24022
80 - 0 - 0.2418
81 - 0 - 0.24987
82 - 0 - 0.2518
83 - 0 - 0.26209
84 - 0 - 0.26355
85 - 0 - 0.27284
86 - 0 - 0.28205
87 - 0 - 0.28617
88 - 0 - 0.288
89 - 0 - 0.29441
90 - 0 - 0.3
91 - 0 - 0.30904
92 - 0 - 0.31666
93 - 0 - 0.32648
94 - 0 - 0.33694
95 - 0 - 0.34669
96 - 0 - 0.35564
97 - 0 - 0.37142
98 - 0 - 0.38465
99 - 0 - 0.39706
100 - 0 - 0.42259
101 - 0 - 0.42951
102 - 0 - 0.45322
103 - 0 - 0.45996
104 - 0 - 0.47514
105 - 0 - 0.47951
106 - 0 - 0.48988
107 - 0 - 0.49814
108 - 0 - 0.50366
109 - 0 - 0.51079
110 - 0 - 0.52524
111 - 0 - 0.53828
112 - 0 - 0.553
113 - 0 - 0.56429
114 - 0 - 0.57864
115 - 0 - 0.58687
116 - 0 - 0.59753
117 - 0 - 0.60505
118 - 0 - 0.60818
119 - 0 - 0.61558
120 - 0 - 0.61805
121 - 0 - 0.62955
122 - 0 - 0.64911
123 - 0 - 0.66892
124 - 0 - 0.67322
125 - 0 - 0.68219
126 - 0 - 0.69359
127 - 0 - 0.69867
128 - 0 - 0.72344
129 - 0 - 0.734
130 - 0 - 0.74864
131 - 0 - 0.76267
132 - 0 - 0.77095
133 - 0 - 0.77402
134 - 0 - 0.78519
135 - 0 - 0.79108
136 - 0 - 0.79557
137 - 0 - 0.81184
138 - 0 - 0.84007
139 - 0 - 0.84766
140 - 0 - 0.85017
141 - 0 - 0.87454
142 - 0 - 0.89507
143 - 0 - 0.90502
144 - 0 - 0.94013
145 - 0 - 0.95941
146 - 0 - 0.98239
147 - 0 - 0.98696
148 - 0 - 0.99585
149 - 0 - 1.02477
150 - 0 - 1.03949
151 - 0 - 1.05621
152 - 0 - 1.07601
153 - 0 - 1.08431
154 - 0 - 1.09157
155 - 0 - 1.1179
156 - 0 - 1.12076
157 - 0 - 1.13127
158 - 0 - 1.13873
159 - 0 - 1.15941
160 - 0 - 1.16436
161 - 0 - 1.16868
162 - 0 - 1.19549
163 - 0 - 1.20312
164 - 0 - 1.21591
165 - 0 - 1.23025
166 - 0 - 1.24628
167 - 0 - 1.25649
168 - 0 - 1.26871
169 - 0 - 1.28801
170 - 0 - 1.29699
171 - 0 - 1.30815
172 - 0 - 1.31519
173 - 0 - 1.34564
174 - 0 - 1.35249
175 - 0 - 1.37676
176 - 0 - 1.40265
177 - 0 - 1.4489
178 - 0 - 1.46097
179 - 0 - 1.49281
180 - 0 - 1.5084
181 - 0 - 1.51635
182 - 0 - 1.53354
183 - 0 - 1.55864
184 - 0 - 1.58723
185 - 0 - 1.59651
186 - 0 - 1.60183
187 - 0 - 1.6276
188 - 0 - 1.63665
189 - 0 - 1.65033
190 - 0 - 1.67062
191 - 0 - 1.69046
192 - 0 - 1.71725
193 - 0 - 1.72744
194 - 0 - 1.75626
195 - 0 - 1.78257
196 - 0 - 1.80767
197 - 0 - 1.82047
198 - 0 - 1.83073
199 - 0 - 1.88524
200 - 0 - 1.91492
201 - 0 - 1.9283
202 - 0 - 1.95709
203 - 0 - 1.99581
204 - 0 - 2.05913
205 - 0 - 2.08471
206 - 0 - 2.14966
207 - 0 - 2.15529
208 - 0 - 2.18082
209 - 0 - 2.22618
210 - 0 - 2.27697
211 - 0 - 2.33074
212 - 0 - 2.38425
213 - 0 - 2.44
214 - 0 - 2.48378
215 - 0 - 2.52319
216 - 0 - 2.54295
217 - 0 - 2.58388
218 - 0 - 2.59419
219 - 0 - 2.61323
220 - 0 - 2.62369
221 - 0 - 2.64945
222 - 0 - 2.65171
223 - 0 - 2.68849
224 - 0 - 2.72196
225 - 0 - 2.73016
226 - 0 - 2.76136
227 - 0 - 2.78407
228 - 0 - 2.8137
229 - 0 - 2.82302
230 - 0 - 2.85651
231 - 0 - 2.8906
232 - 0 - 2.91407
233 - 0 - 2.91968
234 - 0 - 3.0104
235 - 0 - 3.07288
236 - 0 - 3.07977
237 - 0 - 3.09833
238 - 0 - 3.10564
239 - 0 - 3.12505
240 - 0 - 3.15891
241 - 0 - 3.20516
242 - 0 - 3.21928
243 - 0 - 3.25037
244 - 0 - 3.2647
245 - 0 - 3.28963
246 - 0 - 3.30625
247 - 0 - 3.33381
248 - 0 - 3.34902
249 - 0 - 3.38049
250 - 0 - 3.41265
251 - 0 - 3.42648
252 - 0 - 3.44277
253 - 0 - 3.44415
254 - 0 - 3.471
255 - 0 - 3.50524
256 - 0 - 3.52637
257 - 0 - 3.54578
258 - 0 - 3.55863
259 - 0 - 3.57202
260 - 0 - 3.58937
261 - 0 - 3.59455
262 - 0 - 3.60559
263 - 0 - 3.63763
264 - 0 - 3.68065
265 - 0 - 3.70189
266 - 0 - 3.73228
267 - 0 - 3.75007
268 - 0 - 3.75374
269 - 0 - 3.81204
270 - 0 - 3.82942
271 - 0 - 3.85336
272 - 0 - 3.8883
273 - 0 - 3.90725
274 - 0 - 3.93108
275 - 0 - 3.95992
276 - 0 - 4.00621
277 - 0 - 4.0136
278 - 0 - 4.0999
279 - 0 - 4.18944
280 - 0 - 4.3026
281 - 0 - 4.39135
282 - 0 - 4.53548
283 - 0 - 4.57628
284 - 0 - 4.6405
285 - 0 - 4.75204
286 - 0 - 4.81494
287 - 0 - 4.82889
288 - 0 - 4.86268
289 - 0 - 4.9938
290 - 0 - 5.01432
291 - 0 - 5.03761
292 - 0 - 5.0444
293 - 0 - 5.05503
294 - 0 - 5.1028
295 - 0 - 5.22468
296 - 0 - 5.28029
297 - 0 - 5.40349
298 - 0 - 5.42175
299 - 0 - 5.94295
300 - 0 - 6.0054
301 - 0 - 6.29808
302 - 0 - 6.72896
303 - 0 - 6.76748
304 - 0 - 6.78623
305 - 0 - 6.79296
306 - 0 - 6.80926
307 - 0 - 6.84594
308 - 0 - 6.91845
309 - 0 - 6.96936
310 - 0 - 7.00761
311 - 0 - 7.02289
312 - 0 - 7.13839
313 - 0 - 7.19209
314 - 0 - 7.22771
315 - 0 - 7.23678
316 - 0 - 7.25308
317 - 0 - 23.62566
318 - 0 - 23.92394
319 - 0 - 23.97673
320 - 0 - 24.03813
321 - 0 - 24.08413
322 - 0 - 24.11662
323 - 0 - 24.19712
324 - 0 - 35.55217
325 - 0 - 49.92232
326 - 0 - 49.96584
327 - 0 - 50.0052
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.18616  
2 C -0.17100  
3 C -0.17327  
4 C -0.14634  
5 C -0.14116  
6 C 0.10641  
7 N 0.49325  
8 O -0.37517  
9 O -0.37101  
10 C 0.43225  
11 O -0.52397  
12 H 0.14193  
13 H 0.23680  
14 H 0.21662  
15 H 0.21776  
16 H 0.24305  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999034898 - -10.075004754
2 C1 Val(2S) 0.950730954 - -0.210447588
3 C1 Ryd(4S) 0.001676104 - 1.066241970
4 C1 Ryd(3S) 0.000091624 - 1.035555606
5 C1 Ryd(5S) 0.000008176 - 21.391345820
6 C1 Val(2p) 1.145613082 - -0.104501564
7 C1 Ryd(4p) 0.005922311 - 1.145446371
8 C1 Ryd(3p) 0.000396796 - 0.433246784
9 C1 Ryd(5p) 0.000130686 - 3.482806455
10 C1 Val(2p) 1.110198819 - -0.103682871
11 C1 Ryd(4p) 0.005173648 - 0.942719543
12 C1 Ryd(3p) 0.000368716 - 0.416809662
13 C1 Ryd(5p) 0.000152229 - 3.389027314
14 C1 Val(2p) 0.959664506 - -0.152379707
15 C1 Ryd(4p) 0.001051051 - 0.504198124
16 C1 Ryd(3p) 0.000356349 - 0.297957523
17 C1 Ryd(5p) 0.000036664 - 2.760822593
18 C1 Ryd(3d) 0.000769430 - 2.044133050
19 C1 Ryd(4d) 0.000774611 - 3.680327469
20 C1 Ryd(3d) 0.000378472 - 1.200805311
21 C1 Ryd(4d) 0.000119980 - 3.117905366
22 C1 Ryd(3d) 0.000419068 - 1.241695421
23 C1 Ryd(4d) 0.000096610 - 3.151635647
24 C1 Ryd(3d) 0.000866195 - 2.033841393
25 C1 Ryd(4d) 0.000388722 - 3.621844142
26 C1 Ryd(3d) 0.001690746 - 1.721773883
27 C1 Ryd(4d) 0.000051300 - 3.404309159
28 C2 Cor(1S) 1.999157001 - -10.075798879
29 C2 Val(2S) 0.954403751 - -0.211316826
30 C2 Ryd(3S) 0.001095736 - 1.339356478
31 C2 Ryd(4S) 0.000123377 - 1.695282162
32 C2 Ryd(5S) 0.000009231 - 20.397778830
33 C2 Val(2p) 1.059572178 - -0.090095918
34 C2 Ryd(4p) 0.004422412 - 0.817768067
35 C2 Ryd(3p) 0.000465291 - 0.486786620
36 C2 Ryd(5p) 0.000183734 - 3.387074519
37 C2 Val(2p) 1.172035159 - -0.098611508
38 C2 Ryd(4p) 0.006459252 - 1.079529384
39 C2 Ryd(3p) 0.000241384 - 0.329715937
40 C2 Ryd(5p) 0.000057285 - 3.416976937
41 C2 Val(2p) 0.966577988 - -0.150980043
42 C2 Ryd(4p) 0.000808455 - 0.492842890
43 C2 Ryd(3p) 0.000267076 - 0.297205729
44 C2 Ryd(5p) 0.000024901 - 2.716277917
45 C2 Ryd(3d) 0.000848949 - 2.040467795
46 C2 Ryd(4d) 0.000456793 - 3.523687917
47 C2 Ryd(3d) 0.000228028 - 1.386190011
48 C2 Ryd(4d) 0.000123162 - 3.034907302
49 C2 Ryd(3d) 0.000418680 - 1.278494534
50 C2 Ryd(4d) 0.000043800 - 2.943055016
51 C2 Ryd(3d) 0.000778536 - 2.210594483
52 C2 Ryd(4d) 0.000778425 - 3.571385222
53 C2 Ryd(3d) 0.001353352 - 1.774468336
54 C2 Ryd(4d) 0.000066509 - 3.254495254
55 C3 Cor(1S) 1.999148653 - -10.073152918
56 C3 Val(2S) 0.955098078 - -0.209264976
57 C3 Ryd(3S) 0.001285266 - 1.120673903
58 C3 Ryd(4S) 0.000088371 - 1.651662326
59 C3 Ryd(5S) 0.000006955 - 20.650015463
60 C3 Val(2p) 1.168599198 - -0.096034091
61 C3 Ryd(4p) 0.006586697 - 1.072445037
62 C3 Ryd(3p) 0.000243899 - 0.384092188
63 C3 Ryd(5p) 0.000061544 - 3.429263444
64 C3 Val(2p) 1.069690659 - -0.088918760
65 C3 Ryd(4p) 0.004557209 - 0.813470878
66 C3 Ryd(3p) 0.000387112 - 0.471577288
67 C3 Ryd(5p) 0.000185690 - 3.391006636
68 C3 Val(2p) 0.961349644 - -0.148649654
69 C3 Ryd(4p) 0.000715847 - 0.493908456
70 C3 Ryd(3p) 0.000248899 - 0.311978287
71 C3 Ryd(5p) 0.000026645 - 2.695934415
72 C3 Ryd(3d) 0.000821563 - 2.100932568
73 C3 Ryd(4d) 0.000504077 - 3.487434864
74 C3 Ryd(3d) 0.000401245 - 1.341273371
75 C3 Ryd(4d) 0.000037602 - 2.885196021
76 C3 Ryd(3d) 0.000237479 - 1.445419904
77 C3 Ryd(4d) 0.000106841 - 2.979522819
78 C3 Ryd(3d) 0.000774479 - 2.207604512
79 C3 Ryd(4d) 0.000717767 - 3.533621908
80 C3 Ryd(3d) 0.001311986 - 1.824753717
81 C3 Ryd(4d) 0.000077659 - 3.208273947
82 C4 Cor(1S) 1.999072297 - -10.069595403
83 C4 Val(2S) 0.947943590 - -0.200732447
84 C4 Ryd(4S) 0.001399493 - 1.255212759
85 C4 Ryd(3S) 0.000095261 - 0.804478334
86 C4 Ryd(5S) 0.000014729 - 21.369539305
87 C4 Val(2p) 1.113512739 - -0.089739244
88 C4 Ryd(4p) 0.005463647 - 0.957471320
89 C4 Ryd(3p) 0.000390216 - 0.444711736
90 C4 Ryd(5p) 0.000122495 - 3.456517863
91 C4 Val(2p) 1.125662607 - -0.091390721
92 C4 Ryd(4p) 0.005851958 - 1.125225512
93 C4 Ryd(3p) 0.000336085 - 0.523068033
94 C4 Ryd(5p) 0.000129254 - 3.525681940
95 C4 Val(2p) 0.940293067 - -0.145461379
96 C4 Ryd(4p) 0.000632333 - 0.506928920
97 C4 Ryd(3p) 0.000366075 - 0.294175583
98 C4 Ryd(5p) 0.000023367 - 2.786596230
99 C4 Ryd(3d) 0.000699425 - 2.179457619
100 C4 Ryd(4d) 0.000788740 - 3.643222358
101 C4 Ryd(3d) 0.000364123 - 1.358259098
102 C4 Ryd(4d) 0.000082887 - 3.017946475
103 C4 Ryd(3d) 0.000374544 - 1.347616704
104 C4 Ryd(4d) 0.000100865 - 3.001795801
105 C4 Ryd(3d) 0.000913239 - 2.067738218
106 C4 Ryd(4d) 0.000324933 - 3.562097893
107 C4 Ryd(3d) 0.001326109 - 1.824069938
108 C4 Ryd(4d) 0.000056662 - 3.312750584
109 C5 Cor(1S) 1.998862073 - -10.088147827
110 C5 Val(2S) 0.917770196 - -0.196779739
111 C5 Ryd(4S) 0.001055376 - 1.111990441
112 C5 Ryd(3S) 0.000133040 - 0.753193717
113 C5 Ryd(5S) 0.000014784 - 21.456639120
114 C5 Val(2p) 1.097171438 - -0.108474603
115 C5 Ryd(4p) 0.004320443 - 1.334794906
116 C5 Ryd(3p) 0.000322547 - 0.607070497
117 C5 Ryd(5p) 0.000169114 - 3.558429213
118 C5 Val(2p) 1.099317667 - -0.118711405
119 C5 Ryd(4p) 0.006850590 - 1.434108681
120 C5 Ryd(3p) 0.000120848 - 0.681155723
121 C5 Ryd(5p) 0.000124961 - 3.539014164
122 C5 Val(2p) 1.007870654 - -0.153322270
123 C5 Ryd(4p) 0.000900160 - 0.585729655
124 C5 Ryd(3p) 0.000275497 - 0.389680478
125 C5 Ryd(5p) 0.000038469 - 2.794746428
126 C5 Ryd(3d) 0.001115485 - 2.140534205
127 C5 Ryd(4d) 0.000730848 - 3.721118499
128 C5 Ryd(3d) 0.000254224 - 1.160078651
129 C5 Ryd(4d) 0.000234131 - 3.380095896
130 C5 Ryd(3d) 0.000440809 - 1.176832590
131 C5 Ryd(4d) 0.000114708 - 3.412999209
132 C5 Ryd(3d) 0.000850078 - 2.352461356
133 C5 Ryd(4d) 0.000736274 - 3.701286137
134 C5 Ryd(3d) 0.001312930 - 1.995758182
135 C5 Ryd(4d) 0.000056260 - 3.541626809
136 C6 Cor(1S) 1.998693879 - -10.130148065
137 C6 Val(2S) 0.868614845 - -0.199920501
138 C6 Ryd(4S) 0.000665393 - 1.192700366
139 C6 Ryd(3S) 0.000322457 - 1.080504913
140 C6 Ryd(5S) 0.000015933 - 20.620950364
141 C6 Val(2p) 0.862710254 - -0.100409674
142 C6 Ryd(4p) 0.006930887 - 0.988750207
143 C6 Ryd(3p) 0.000208000 - 0.524546771
144 C6 Ryd(5p) 0.000116223 - 3.481806305
145 C6 Val(2p) 1.090192616 - -0.117240225
146 C6 Ryd(4p) 0.006065218 - 1.351611594
147 C6 Ryd(3p) 0.000386010 - 0.539127497
148 C6 Ryd(5p) 0.000174970 - 3.388853622
149 C6 Val(2p) 1.050138435 - -0.172839699
150 C6 Ryd(4p) 0.001698974 - 0.558870526
151 C6 Ryd(3p) 0.000387119 - 0.346080836
152 C6 Ryd(5p) 0.000051250 - 2.786334182
153 C6 Ryd(3d) 0.000781223 - 2.225537073
154 C6 Ryd(4d) 0.000678110 - 3.725837405
155 C6 Ryd(3d) 0.000462449 - 1.193687244
156 C6 Ryd(4d) 0.000140253 - 3.314166843
157 C6 Ryd(3d) 0.000423406 - 1.192216044
158 C6 Ryd(4d) 0.000243133 - 3.306553651
159 C6 Ryd(3d) 0.000987498 - 2.162434230
160 C6 Ryd(4d) 0.000686989 - 3.773439878
161 C6 Ryd(3d) 0.001604764 - 1.730331866
162 C6 Ryd(4d) 0.000205819 - 3.453491599
163 N7 Cor(1S) 1.999429668 - -14.429505597
164 N7 Val(2S) 1.090768623 - -0.552731216
165 N7 Ryd(4S) 0.004803606 - 1.232399351
166 N7 Ryd(3S) 0.000517276 - 0.810880318
167 N7 Ryd(5S) 0.000010695 - 35.273319988
168 N7 Val(2p) 1.190007005 - -0.325300604
169 N7 Ryd(4p) 0.010982447 - 0.957181676
170 N7 Ryd(3p) 0.001283364 - 0.640834203
171 N7 Ryd(5p) 0.000053342 - 4.292135659
172 N7 Val(2p) 1.043838269 - -0.306225318
173 N7 Ryd(4p) 0.014398990 - 1.028741804
174 N7 Ryd(3p) 0.000328234 - 0.606941715
175 N7 Ryd(5p) 0.000046759 - 4.349744212
176 N7 Val(2p) 1.129915523 - -0.333821782
177 N7 Ryd(4p) 0.004610492 - 0.724824513
178 N7 Ryd(3p) 0.000340151 - 0.546102208
179 N7 Ryd(5p) 0.000046234 - 3.831406100
180 N7 Ryd(3d) 0.003346077 - 2.338965467
181 N7 Ryd(4d) 0.000159880 - 4.895626699
182 N7 Ryd(3d) 0.001706244 - 1.897368327
183 N7 Ryd(4d) 0.000031416 - 4.522599954
184 N7 Ryd(3d) 0.003036663 - 2.070221867
185 N7 Ryd(4d) 0.000078999 - 4.578662358
186 N7 Ryd(3d) 0.004003536 - 2.271529202
187 N7 Ryd(4d) 0.000089964 - 4.856447134
188 N7 Ryd(3d) 0.002841985 - 1.924514168
189 N7 Ryd(4d) 0.000070663 - 4.541731307
190 O8 Cor(1S) 1.999793855 - -18.969011514
191 O8 Val(2S) 1.749750024 - -0.929301146
192 O8 Ryd(3S) 0.001143749 - 1.366812011
193 O8 Ryd(4S) 0.000210164 - 1.965661032
194 O8 Ryd(5S) 0.000000218 - 49.394165661
195 O8 Val(2p) 1.855988362 - -0.318519170
196 O8 Ryd(3p) 0.003199016 - 0.717633610
197 O8 Ryd(4p) 0.000192052 - 0.962091313
198 O8 Ryd(5p) 0.000008529 - 5.125546026
199 O8 Val(2p) 1.323352134 - -0.292419462
200 O8 Ryd(3p) 0.001609642 - 0.645393608
201 O8 Ryd(4p) 0.000152939 - 1.013478052
202 O8 Ryd(5p) 0.000047891 - 5.262909143
203 O8 Val(2p) 1.424249595 - -0.303717878
204 O8 Ryd(3p) 0.001647659 - 0.607299730
205 O8 Ryd(4p) 0.000175890 - 0.885470630
206 O8 Ryd(5p) 0.000017946 - 5.009870000
207 O8 Ryd(3d) 0.003082782 - 1.934159863
208 O8 Ryd(4d) 0.000037331 - 6.935685419
209 O8 Ryd(3d) 0.001209987 - 1.685390040
210 O8 Ryd(4d) 0.000014357 - 6.748564219
211 O8 Ryd(3d) 0.003574173 - 1.972175084
212 O8 Ryd(4d) 0.000027589 - 6.921368114
213 O8 Ryd(3d) 0.003651869 - 1.936933531
214 O8 Ryd(4d) 0.000031211 - 6.906302088
215 O8 Ryd(3d) 0.001980938 - 1.766280287
216 O8 Ryd(4d) 0.000016556 - 6.798790373
217 O9 Cor(1S) 1.999792352 - -18.967205353
218 O9 Val(2S) 1.748133694 - -0.927284292
219 O9 Ryd(3S) 0.001561424 - 1.322087757
220 O9 Ryd(4S) 0.000156150 - 1.946588795
221 O9 Ryd(5S) 0.000000210 - 49.368072361
222 O9 Val(2p) 1.629486339 - -0.305136948
223 O9 Ryd(3p) 0.002099092 - 0.702937927
224 O9 Ryd(4p) 0.000142951 - 0.894466240
225 O9 Ryd(5p) 0.000032445 - 5.157215401
226 O9 Val(2p) 1.530046634 - -0.302596582
227 O9 Ryd(3p) 0.002505166 - 0.666575065
228 O9 Ryd(4p) 0.000143442 - 1.015815654
229 O9 Ryd(5p) 0.000040632 - 5.135903841
230 O9 Val(2p) 1.441779368 - -0.303343744
231 O9 Ryd(3p) 0.001651141 - 0.599301581
232 O9 Ryd(4p) 0.000170433 - 0.900005264
233 O9 Ryd(5p) 0.000016505 - 4.959866256
234 O9 Ryd(3d) 0.003474173 - 1.993656271
235 O9 Ryd(4d) 0.000024928 - 6.912504389
236 O9 Ryd(3d) 0.002513056 - 1.814456803
237 O9 Ryd(4d) 0.000018707 - 6.814598605
238 O9 Ryd(3d) 0.002029823 - 1.834714608
239 O9 Ryd(4d) 0.000021696 - 6.819722512
240 O9 Ryd(3d) 0.003333725 - 1.929670543
241 O9 Ryd(4d) 0.000042330 - 6.930243370
242 O9 Ryd(3d) 0.001780217 - 1.779387819
243 O9 Ryd(4d) 0.000015309 - 6.783826970
244 C10 Cor(1S) 1.999373607 - -10.160453394
245 C10 Val(2S) 0.919264307 - -0.223113575
246 C10 Ryd(3S) 0.008666306 - 0.963543295
247 C10 Ryd(4S) 0.000156142 - 2.127537254
248 C10 Ryd(5S) 0.000023311 - 20.393929821
249 C10 Val(2p) 0.955320987 - -0.083488637
250 C10 Ryd(4p) 0.007258535 - 1.298132243
251 C10 Ryd(3p) 0.000397928 - 0.713145406
252 C10 Ryd(5p) 0.000167469 - 2.462641419
253 C10 Val(2p) 0.899059609 - -0.056736710
254 C10 Ryd(4p) 0.009064975 - 1.202224510
255 C10 Ryd(3p) 0.000420207 - 0.617944930
256 C10 Ryd(5p) 0.000144848 - 2.170663274
257 C10 Val(2p) 0.759999847 - -0.138326995
258 C10 Ryd(4p) 0.001204650 - 0.805673705
259 C10 Ryd(3p) 0.000616032 - 0.471316141
260 C10 Ryd(5p) 0.000096884 - 2.331901977
261 C10 Ryd(3d) 0.001120698 - 2.680392963
262 C10 Ryd(4d) 0.000359035 - 2.831239820
263 C10 Ryd(4d) 0.001007033 - 2.261581623
264 C10 Ryd(3d) 0.000223724 - 2.260368307
265 C10 Ryd(3d) 0.000810776 - 2.284292201
266 C10 Ryd(4d) 0.000075713 - 2.341822949
267 C10 Ryd(3d) 0.002027947 - 2.639160725
268 C10 Ryd(4d) 0.000258163 - 2.877909355
269 C10 Ryd(3d) 0.000516830 - 2.389402547
270 C10 Ryd(4d) 0.000116619 - 2.462882272
271 O11 Cor(1S) 1.999765704 - -18.882139062
272 O11 Val(2S) 1.702469424 - -0.918636567
273 O11 Ryd(3S) 0.001791938 - 1.334099629
274 O11 Ryd(4S) 0.000124158 - 1.547674342
275 O11 Ryd(5S) 0.000000448 - 49.399934845
276 O11 Val(2p) 1.659608211 - -0.307199048
277 O11 Ryd(3p) 0.001988628 - 0.631514490
278 O11 Ryd(4p) 0.000182682 - 1.271377518
279 O11 Ryd(5p) 0.000059778 - 5.154517431
280 O11 Val(2p) 1.734828998 - -0.307385164
281 O11 Ryd(3p) 0.002542238 - 0.785400432
282 O11 Ryd(4p) 0.000068344 - 1.204268886
283 O11 Ryd(5p) 0.000039750 - 5.225873321
284 O11 Val(2p) 1.401334609 - -0.277485820
285 O11 Ryd(3p) 0.000913787 - 0.506739219
286 O11 Ryd(4p) 0.000042102 - 1.076392667
287 O11 Ryd(5p) 0.000021052 - 4.927096618
288 O11 Ryd(3d) 0.005973791 - 2.011655065
289 O11 Ryd(4d) 0.000011104 - 6.971393138
290 O11 Ryd(3d) 0.002502715 - 1.717513300
291 O11 Ryd(4d) 0.000019699 - 6.874252691
292 O11 Ryd(3d) 0.002660083 - 1.692630266
293 O11 Ryd(4d) 0.000003711 - 6.848506129
294 O11 Ryd(3d) 0.004730434 - 1.846861591
295 O11 Ryd(4d) 0.000081153 - 7.040130560
296 O11 Ryd(3d) 0.002199891 - 1.746110708
297 O11 Ryd(4d) 0.000005709 - 6.857003217
298 H12 Val(1S) 0.855124355 - -0.023407651
299 H12 Ryd(2S) 0.002108209 - 0.537756343
300 H12 Ryd(3S) 0.000215976 - 2.183481933
301 H12 Ryd(2p) 0.000326189 - 2.753502821
302 H12 Ryd(2p) 0.000162921 - 2.472368875
303 H12 Ryd(2p) 0.000132187 - 2.043743304
304 H13 Val(1S) 0.761187009 - 0.034516543
305 H13 Ryd(2S) 0.001200071 - 1.362219579
306 H13 Ryd(3S) 0.000161701 - 1.650994326
307 H13 Ryd(2p) 0.000218887 - 2.756543711
308 H13 Ryd(2p) 0.000263327 - 2.744349626
309 H13 Ryd(2p) 0.000165763 - 1.924911428
310 H14 Val(1S) 0.782077583 - 0.016861557
311 H14 Ryd(2S) 0.000494580 - 1.082080431
312 H14 Ryd(3S) 0.000158851 - 1.921375094
313 H14 Ryd(2p) 0.000376828 - 2.844480284
314 H14 Ryd(2p) 0.000075027 - 2.556606838
315 H14 Ryd(2p) 0.000193645 - 1.888767112
316 H15 Val(1S) 0.781065574 - 0.015360865
317 H15 Ryd(2S) 0.000375940 - 1.021052331
318 H15 Ryd(3S) 0.000157605 - 1.995929918
319 H15 Ryd(2p) 0.000061790 - 2.545600537
320 H15 Ryd(2p) 0.000379258 - 2.844487614
321 H15 Ryd(2p) 0.000195166 - 1.886267189
322 H16 Val(1S) 0.755171736 - 0.023724503
323 H16 Ryd(2S) 0.000976548 - 1.230041381
324 H16 Ryd(3S) 0.000164505 - 1.683579702
325 H16 Ryd(2p) 0.000281040 - 2.770993284
326 H16 Ryd(2p) 0.000183297 - 2.716853394
327 H16 Ryd(2p) 0.000173897 - 1.937746165

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(36.17%)p1.76(63.72%)d0.00(0.11%) 1.007470529 - -0.110754449
2 BD(1)C2(C1) 2s(35.30%)p1.83(64.59%)d0.00(0.11%) 0.983094305 - -0.101095585
3 BD(2)C1(C2) 1s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.959225162 - -0.152583286
4 BD(2)C2(C1) 2s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.966666981 - -0.151569267
5 BD(1)C1(C6) 1s(34.40%)p1.90(65.46%)d0.00(0.14%) 0.973996329 - -0.106206483
6 BD(1)C6(C1) 6s(38.03%)p1.63(61.89%)d0.00(0.09%) 1.019805182 - -0.131030605
7 BD(1)C1(H16) 1s(29.28%)p2.41(70.68%)d0.00(0.04%) 1.232821869 - -0.184521904
8 BD(1)H16(C1) 16s(99.95%)p0.00(0.05%) 0.755537816 - 0.026320719
9 BD(1)C2(C3) 2s(35.76%)p1.79(64.13%)d0.00(0.11%) 0.999653097 - -0.106333541
10 BD(1)C3(C2) 3s(35.49%)p1.81(64.39%)d0.00(0.11%) 0.996270040 - -0.104565647
11 BD(1)C2(H15) 2s(28.81%)p2.47(71.15%)d0.00(0.04%) 1.211237098 - -0.174274991
12 BD(1)H15(C2) 15s(99.96%)p0.00(0.04%) 0.781407203 - 0.017319408
13 BD(1)C3(C4) 3s(35.68%)p1.80(64.21%)d0.00(0.11%) 0.993898067 - -0.099741515
14 BD(1)C4(C3) 4s(36.15%)p1.76(63.74%)d0.00(0.10%) 1.000347977 - -0.102821375
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.961890226 - -0.149357856
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.940552519 - -0.145428575
17 BD(1)C3(H14) 3s(28.71%)p2.48(71.25%)d0.00(0.04%) 1.210843600 - -0.172094597
18 BD(1)H14(C3) 14s(99.96%)p0.00(0.04%) 0.782426528 - 0.018969049
19 BD(1)C4(C5) 4s(34.69%)p1.88(65.19%)d0.00(0.12%) 0.963315337 - -0.091886902
20 BD(1)C5(C4) 5s(34.72%)p1.88(65.21%)d0.00(0.07%) 1.026025159 - -0.117023191
21 BD(1)C4(H13) 4s(29.03%)p2.44(70.92%)d0.00(0.04%) 1.230016273 - -0.170644986
22 BD(1)H13(C4) 13s(99.96%)p0.00(0.04%) 0.761535701 - 0.037480082
23 BD(1)C5(C6) 5s(34.59%)p1.89(65.31%)d0.00(0.09%) 0.996485273 - -0.116998402
24 BD(1)C6(C5) 6s(38.57%)p1.59(61.36%)d0.00(0.06%) 1.004360377 - -0.121139451
25 BD(2)C5(C6) 5s(0.01%)p1.00(99.96%)d0.00(0.03%) 1.007441687 - -0.152568781
26 BD(2)C6(C5) 6s(0.01%)p99.99(99.97%)d1.20(0.01%) 1.050096041 - -0.172500472
27 BD(1)C5(C10) 5s(30.56%)p2.27(69.39%)d0.00(0.05%) 1.095393781 - -0.180451328
28 BD(1)C10(C5) 10s(35.85%)p1.79(64.07%)d0.00(0.08%) 0.949624096 - -0.126143709
29 BD(1)C6(N7) 6s(23.24%)p3.30(76.66%)d0.00(0.10%) 0.800380240 - -0.150126871
30 BD(1)N7(C6) 7s(35.76%)p1.80(64.18%)d0.00(0.06%) 1.290072840 - -0.445638761
31 BD(1)N7(O8) 7s(31.80%)p2.14(68.10%)d0.00(0.10%) 1.008102915 - -0.358399604
32 BD(1)O8(N7) 8s(24.05%)p3.14(75.53%)d0.02(0.43%) 1.055053889 - -0.368583749
33 BD(1)N7(O9) 7s(32.13%)p2.11(67.78%)d0.00(0.10%) 1.009311597 - -0.358262928
34 BD(1)O9(N7) 9s(24.52%)p3.06(75.06%)d0.02(0.42%) 1.051291538 - -0.368629802
35 BD(2)N7(O9) 7s(0.12%)p99.99(99.66%)d1.71(0.21%) 1.157388744 - -0.340465725
36 BD(2)O9(N7) 9s(0.40%)p99.99(99.30%)d0.75(0.30%) 1.434490300 - -0.306839665
37 BD(1)C10(O11) 10s(31.97%)p2.12(67.90%)d0.00(0.13%) 0.693674898 - -0.001560852
38 BD(1)O11(C10) 11s(41.27%)p1.41(58.23%)d0.01(0.50%) 1.306050509 - -0.518724699
39 BD(2)C10(O11) 10s(0.31%)p99.99(99.57%)d0.39(0.12%) 0.714453278 - -0.144121947
40 BD(2)O11(C10) 11s(0.26%)p99.99(99.39%)d1.30(0.34%) 1.343638385 - -0.277704468
41 BD(1)C10(H12) 10s(32.10%)p2.11(67.80%)d0.00(0.10%) 1.189733639 - -0.192430250
42 BD(1)H12(C10) 12s(99.96%)p0.00(0.04%) 0.855423065 - -0.018462049
43 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999037042 - -10.075244600
44 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999159571 - -10.076010872
45 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999151143 - -10.073391521
46 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999074728 - -10.069790966
47 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998862707 - -10.088299419
48 CR(1)C6 s(100.00%)p0.00(0.00%) 1.998697865 - -10.130450536
49 CR(1)N7 s(100.00%) 1.999430138 - -14.429215616
50 CR(1)O8 s(100.00%)p0.00(0.00%) 1.999792799 - -18.969987574
51 CR(1)O9 s(100.00%)p0.00(0.00%) 1.999791131 - -18.968229986
52 CR(1)C10 s(100.00%)p0.00(0.00%) 1.999373506 - -10.160389473
53 CR(1)O11 s(100.00%)p0.00(0.00%) 1.999764441 - -18.883234260
54 LP(1)O8 s(75.13%)p0.33(24.83%)d0.00(0.03%) 1.979954291 - -0.832122606
55 LP(2)O8 s(0.24%)p99.99(99.56%)d0.84(0.20%) 1.897762349 - -0.324569176
56 LP(3)O8 s(0.59%)p99.99(99.13%)d0.48(0.28%) 1.436236420 - -0.309978598
57 LP(1)O9 s(75.03%)p0.33(24.94%)d0.00(0.03%) 1.981456673 - -0.830640565
58 LP(2)O9 s(0.07%)p99.99(99.74%)d2.95(0.20%) 1.897433417 - -0.321901977
59 LP(1)O11 s(58.49%)p0.71(41.42%)d0.00(0.09%) 1.984973339 - -0.722288562
60 LP(2)O11 s(0.00%)p1.00(99.73%)d0.00(0.26%) 1.883925145 - -0.292947750
61 RY*(1)C1 s(0.22%)p99.99(90.37%)d42.41(9.41%) 0.006506919 - 1.272521661
62 RY*(2)C1 s(0.06%)p99.99(96.75%)d54.96(3.20%) 0.003023619 - 1.021492579
63 RY*(3)C1 s(1.94%)p41.06(79.52%)d9.57(18.54%) 0.001178088 - 0.487077875
64 RY*(4)C1 s(55.72%)p0.10(5.47%)d0.70(38.81%) 0.000920827 - 1.784529815
65 RY*(5)C1 s(1.46%)p39.73(57.87%)d27.92(40.67%) 0.000539323 - 1.916944554
66 RY*(6)C1 s(1.82%)p1.98(3.61%)d51.93(94.57%) 0.000406873 - 2.451894623
67 RY*(7)C1 s(12.07%)p2.73(33.00%)d4.55(54.93%) 0.000351355 - 1.816583375
68 RY*(8)C1 s(12.61%)p4.23(53.29%)d2.71(34.11%) 0.000192288 - 1.551178645
69 RY*(9)C1 s(8.05%)p1.90(15.29%)d9.52(76.66%) 0.000163797 - 1.967372405
70 RY*(10)C1 s(13.02%)p5.22(67.92%)d1.46(19.06%) 0.000084608 - 2.325981657
71 RY*(11)C1 s(43.43%)p0.45(19.63%)d0.85(36.94%) 0.000077940 - 1.818965958
72 RY*(12)C1 s(14.43%)p1.53(22.06%)d4.40(63.52%) 0.000062224 - 1.085929025
73 RY*(13)C1 s(5.73%)p5.03(28.82%)d11.42(65.45%) 0.000030730 - 2.424989646
74 RY*(14)C1 s(2.17%)p29.55(64.15%)d15.52(33.68%) 0.000039548 - 1.800319278
75 RY*(15)C1 s(94.73%)p0.03(2.85%)d0.03(2.43%) 0.000002030 - 20.112192954
76 RY*(16)C1 s(0.16%)p87.32(13.56%)d99.99(86.28%) 0.000000433 - 2.411478524
77 RY*(17)C1 s(7.98%)p5.17(41.27%)d6.36(50.75%) 0.000005391 - 1.903308034
78 RY*(18)C1 s(2.02%)p8.13(16.45%)d40.29(81.52%) 0.000002234 - 2.234324252
79 RY*(19)C1 s(0.01%)p1.00(97.70%)d0.02(2.29%) 0.000002382 - 2.606067711
80 RY*(20)C1 s(2.29%)p33.41(76.41%)d9.32(21.30%) 0.000009725 - 2.795072030
81 RY*(21)C1 s(19.68%)p0.61(11.99%)d3.47(68.33%) 0.000007898 - 2.808132266
82 RY*(22)C1 s(0.55%)p4.00(2.21%)d99.99(97.24%) 0.000002584 - 3.471385976
83 RY*(1)C2 s(0.61%)p99.99(88.11%)d18.63(11.28%) 0.006074040 - 1.257515708
84 RY*(2)C2 s(0.47%)p99.99(99.17%)d0.78(0.36%) 0.002136106 - 1.298391836
85 RY*(3)C2 s(27.29%)p1.10(29.94%)d1.57(42.77%) 0.000735352 - 1.524089342
86 RY*(4)C2 s(0.07%)p99.99(70.86%)d99.99(29.07%) 0.000672698 - 0.600391838
87 RY*(5)C2 s(20.11%)p1.49(29.90%)d2.49(49.99%) 0.000609429 - 1.804468533
88 RY*(6)C2 s(0.32%)p1.93(0.62%)d99.99(99.06%) 0.000358999 - 2.738152280
89 RY*(7)C2 s(51.37%)p0.33(17.17%)d0.61(31.46%) 0.000183307 - 2.453434883
90 RY*(8)C2 s(47.06%)p0.05(2.16%)d1.08(50.78%) 0.000134902 - 2.066288794
91 RY*(9)C2 s(9.29%)p2.69(24.99%)d7.07(65.71%) 0.000099110 - 1.373967414
92 RY*(10)C2 s(0.21%)p99.99(24.92%)d99.99(74.87%) 0.000067698 - 1.394261641
93 RY*(11)C2 s(2.83%)p23.94(67.66%)d10.44(29.51%) 0.000048939 - 2.669257111
94 RY*(12)C2 s(6.91%)p11.69(80.80%)d1.78(12.28%) 0.000012032 - 3.092958640
95 RY*(13)C2 s(20.57%)p1.50(30.93%)d2.36(48.50%) 0.000009464 - 2.211817312
96 RY*(14)C2 s(0.82%)p45.32(37.19%)d75.53(61.99%) 0.000008782 - 2.257087482
97 RY*(15)C2 s(12.96%)p1.73(22.43%)d4.98(64.61%) 0.000017103 - 2.474281053
98 RY*(16)C2 s(0.58%)p99.99(66.14%)d57.53(33.29%) 0.000011292 - 1.067551246
99 RY*(17)C2 s(0.02%)p99.99(9.52%)d99.99(90.47%) 0.000001294 - 1.613206974
100 RY*(18)C2 s(0.03%)p99.99(4.28%)d99.99(95.69%) 0.000000271 - 3.006470737
101 RY*(19)C2 s(98.19%)p0.01(0.78%)d0.01(1.03%) 0.000004705 - 19.989317596
102 RY*(20)C2 s(0.06%)p99.99(94.32%)d93.65(5.62%) 0.000000577 - 0.387254119
103 RY*(21)C2 s(0.01%)p1.00(95.95%)d0.04(4.05%) 0.000000274 - 2.724061795
104 RY*(22)C2 s(0.35%)p6.72(2.35%)d99.99(97.30%) 0.000003020 - 3.452596087
105 RY*(1)C3 s(0.30%)p99.99(90.04%)d32.72(9.66%) 0.006094604 - 1.228378620
106 RY*(2)C3 s(0.02%)p99.99(99.48%)d22.27(0.50%) 0.002230561 - 1.304541642
107 RY*(3)C3 s(48.51%)p0.14(6.89%)d0.92(44.59%) 0.000852918 - 1.787327458
108 RY*(4)C3 s(1.57%)p30.30(47.50%)d32.49(50.93%) 0.000622452 - 1.465811606
109 RY*(5)C3 s(0.44%)p99.99(69.11%)d70.00(30.46%) 0.000579617 - 0.624270222
110 RY*(6)C3 s(0.11%)p11.60(1.31%)d99.99(98.58%) 0.000344155 - 2.707608739
111 RY*(7)C3 s(43.04%)p0.41(17.86%)d0.91(39.10%) 0.000187299 - 2.241720549
112 RY*(8)C3 s(42.60%)p0.08(3.41%)d1.27(53.99%) 0.000122437 - 1.404504389
113 RY*(9)C3 s(8.23%)p1.52(12.48%)d9.63(79.29%) 0.000060421 - 2.340575927
114 RY*(10)C3 s(6.66%)p4.40(29.28%)d9.62(64.07%) 0.000036118 - 2.761209634
115 RY*(11)C3 s(6.19%)p13.16(81.49%)d1.99(12.31%) 0.000031555 - 2.920694095
116 RY*(12)C3 s(13.25%)p3.85(51.06%)d2.69(35.69%) 0.000021106 - 2.796683822
117 RY*(13)C3 s(1.21%)p16.76(20.29%)d64.82(78.50%) 0.000018030 - 1.619301417
118 RY*(14)C3 s(14.05%)p3.84(53.99%)d2.28(31.96%) 0.000002885 - 2.518940227
119 RY*(15)C3 s(0.12%)p99.99(16.85%)d99.99(83.03%) 0.000000820 - 1.592833889
120 RY*(16)C3 s(0.04%)p21.43(0.84%)d99.99(99.12%) 0.000000485 - 2.997632329
121 RY*(17)C3 s(91.52%)p0.05(4.56%)d0.04(3.92%) 0.000002225 - 19.380026337
122 RY*(18)C3 s(0.04%)p99.99(96.89%)d81.57(3.08%) 0.000000684 - 0.378612941
123 RY*(19)C3 s(0.04%)p99.99(89.71%)d99.99(10.25%) 0.000000751 - 2.657729399
124 RY*(20)C3 s(19.22%)p1.66(31.87%)d2.54(48.91%) 0.000004785 - 2.182317878
125 RY*(21)C3 s(1.09%)p65.07(71.01%)d25.57(27.90%) 0.000003090 - 1.248051186
126 RY*(22)C3 s(1.87%)p2.29(4.29%)d50.05(93.84%) 0.000000991 - 3.324420383
127 RY*(1)C4 s(0.14%)p99.99(92.70%)d49.94(7.15%) 0.006413910 - 1.330325741
128 RY*(2)C4 s(1.20%)p79.73(95.45%)d2.80(3.36%) 0.003202594 - 0.989224289
129 RY*(3)C4 s(53.11%)p0.28(14.82%)d0.60(32.07%) 0.000790665 - 1.687824099
130 RY*(4)C4 s(6.47%)p9.68(62.57%)d4.79(30.97%) 0.000706784 - 0.767073277
131 RY*(5)C4 s(4.40%)p10.61(46.69%)d11.11(48.91%) 0.000584404 - 1.909765965
132 RY*(6)C4 s(1.03%)p2.37(2.44%)d93.96(96.54%) 0.000359432 - 2.737980427
133 RY*(7)C4 s(14.13%)p1.07(15.06%)d5.01(70.81%) 0.000307381 - 1.624768097
134 RY*(8)C4 s(6.87%)p9.59(65.82%)d3.98(27.32%) 0.000203370 - 1.413071985
135 RY*(9)C4 s(15.03%)p1.98(29.75%)d3.68(55.23%) 0.000151073 - 2.126890881
136 RY*(10)C4 s(13.83%)p3.87(53.58%)d2.36(32.59%) 0.000088402 - 1.184997871
137 RY*(11)C4 s(52.16%)p0.24(12.39%)d0.68(35.45%) 0.000082190 - 1.309546107
138 RY*(12)C4 s(6.52%)p9.41(61.40%)d4.92(32.08%) 0.000057732 - 3.658043774
139 RY*(13)C4 s(7.40%)p4.12(30.53%)d8.39(62.07%) 0.000036451 - 1.866441294
140 RY*(14)C4 s(9.03%)p1.60(14.41%)d8.48(76.57%) 0.000006898 - 2.909971738
141 RY*(15)C4 s(7.14%)p11.97(85.49%)d1.03(7.37%) 0.000010200 - 2.673078654
142 RY*(16)C4 s(6.47%)p3.70(23.92%)d10.76(69.61%) 0.000014421 - 2.293129915
143 RY*(17)C4 s(90.77%)p0.04(3.93%)d0.06(5.29%) 0.000003071 - 19.052649743
144 RY*(18)C4 s(0.76%)p59.63(45.11%)d71.57(54.13%) 0.000001240 - 1.357204519
145 RY*(19)C4 s(0.09%)p99.99(97.08%)d30.24(2.83%) 0.000000869 - 2.779885357
146 RY*(20)C4 s(1.56%)p22.95(35.82%)d40.11(62.62%) 0.000010511 - 2.364855963
147 RY*(21)C4 s(0.62%)p17.46(10.91%)d99.99(88.47%) 0.000000426 - 2.667659525
148 RY*(22)C4 s(1.39%)p0.24(0.33%)d70.49(98.28%) 0.000001885 - 3.643826616
149 RY*(1)C5 s(1.37%)p66.83(91.77%)d5.00(6.86%) 0.007114053 - 1.418509172
150 RY*(2)C5 s(0.16%)p99.99(91.32%)d52.53(8.52%) 0.004537186 - 1.332282579
151 RY*(3)C5 s(40.99%)p0.70(28.84%)d0.74(30.16%) 0.001160913 - 1.188114148
152 RY*(4)C5 s(9.64%)p5.21(50.26%)d4.16(40.09%) 0.001033058 - 1.546921807
153 RY*(5)C5 s(8.47%)p1.15(9.75%)d9.65(81.78%) 0.000782934 - 2.265412415
154 RY*(6)C5 s(24.26%)p1.54(37.26%)d1.59(38.48%) 0.000598391 - 1.842928753
155 RY*(7)C5 s(3.26%)p0.99(3.24%)d28.71(93.51%) 0.000471387 - 2.374556865
156 RY*(8)C5 s(3.25%)p13.77(44.70%)d16.03(52.05%) 0.000308829 - 1.642028044
157 RY*(9)C5 s(12.92%)p1.65(21.26%)d5.09(65.82%) 0.000252906 - 2.869901598
158 RY*(10)C5 s(2.52%)p14.88(37.55%)d23.74(59.93%) 0.000215320 - 1.758722380
159 RY*(11)C5 s(30.18%)p0.91(27.51%)d1.40(42.31%) 0.000137035 - 2.494551663
160 RY*(12)C5 s(3.51%)p6.50(22.84%)d20.96(73.64%) 0.000107024 - 3.089872291
161 RY*(13)C5 s(2.53%)p16.29(41.18%)d22.26(56.29%) 0.000066807 - 2.776884325
162 RY*(14)C5 s(39.82%)p1.10(43.89%)d0.41(16.29%) 0.000048426 - 2.026047655
163 RY*(15)C5 s(9.08%)p5.93(53.90%)d4.08(37.02%) 0.000036288 - 3.066500670
164 RY*(16)C5 s(5.64%)p12.88(72.64%)d3.85(21.72%) 0.000044393 - 2.142753625
165 RY*(17)C5 s(92.57%)p0.07(6.66%)d0.01(0.77%) 0.000005491 - 19.552467717
166 RY*(18)C5 s(0.96%)p9.80(9.42%)d93.27(89.62%) 0.000014389 - 2.652420463
167 RY*(19)C5 s(1.57%)p58.49(91.93%)d4.13(6.50%) 0.000003246 - 0.704826089
168 RY*(20)C5 s(0.07%)p99.99(97.59%)d31.36(2.34%) 0.000004819 - 2.776462128
169 RY*(21)C5 s(0.40%)p36.84(14.83%)d99.99(84.76%) 0.000009388 - 1.973176606
170 RY*(22)C5 s(6.92%)p0.26(1.80%)d13.19(91.28%) 0.000002712 - 3.323908839
171 RY*(1)C6 s(0.31%)p99.99(95.13%)d14.67(4.56%) 0.007044015 - 1.140540031
172 RY*(2)C6 s(0.12%)p99.99(95.58%)d36.87(4.30%) 0.006767451 - 1.257488121
173 RY*(3)C6 s(7.82%)p8.19(64.11%)d3.59(28.07%) 0.001329624 - 1.188679134
174 RY*(4)C6 s(41.10%)p0.14(5.94%)d1.29(52.95%) 0.001084939 - 1.171513419
175 RY*(5)C6 s(2.46%)p7.26(17.83%)d32.46(79.71%) 0.000772726 - 1.959069672
176 RY*(6)C6 s(4.51%)p3.54(15.94%)d17.64(79.55%) 0.000743375 - 1.805125994
177 RY*(7)C6 s(6.62%)p1.14(7.54%)d12.96(85.83%) 0.000633925 - 2.397992854
178 RY*(8)C6 s(29.23%)p0.56(16.47%)d1.86(54.30%) 0.000483892 - 1.707109529
179 RY*(9)C6 s(0.43%)p99.99(62.39%)d87.24(37.18%) 0.000430437 - 2.265136463
180 RY*(10)C6 s(0.97%)p24.23(23.44%)d78.14(75.59%) 0.000327577 - 2.490452749
181 RY*(11)C6 s(37.18%)p0.69(25.66%)d1.00(37.17%) 0.000163626 - 3.404955912
182 RY*(12)C6 s(3.87%)p17.43(67.40%)d7.43(28.73%) 0.000128900 - 2.117876822
183 RY*(13)C6 s(18.19%)p1.52(27.72%)d2.97(54.08%) 0.000102107 - 2.190506938
184 RY*(14)C6 s(18.56%)p1.63(30.34%)d2.75(51.10%) 0.000087125 - 1.547711669
185 RY*(15)C6 s(3.61%)p11.42(41.23%)d15.28(55.16%) 0.000040960 - 1.697646708
186 RY*(16)C6 s(5.07%)p11.47(58.16%)d7.25(36.77%) 0.000044408 - 2.855976061
187 RY*(17)C6 s(2.41%)p12.89(31.02%)d27.68(66.58%) 0.000029283 - 2.920189651
188 RY*(18)C6 s(23.76%)p2.51(59.55%)d0.70(16.69%) 0.000015933 - 5.629361167
189 RY*(19)C6 s(0.88%)p99.99(94.28%)d5.52(4.84%) 0.000003736 - 2.843174976
190 RY*(20)C6 s(1.03%)p42.23(43.67%)d53.48(55.30%) 0.000006608 - 2.218408506
191 RY*(21)C6 s(83.31%)p0.14(11.61%)d0.06(5.08%) 0.000003509 - 14.851100900
192 RY*(22)C6 s(8.72%)p0.58(5.09%)d9.88(86.19%) 0.000002244 - 3.262505508
193 RY*(1)N7 s(0.01%)p1.00(97.97%)d0.02(2.02%) 0.015772205 - 1.082659306
194 RY*(2)N7 s(8.29%)p7.24(60.02%)d3.82(31.69%) 0.009526073 - 1.242081445
195 RY*(3)N7 s(2.52%)p0.78(1.95%)d37.93(95.53%) 0.007289975 - 1.781731576
196 RY*(4)N7 s(17.63%)p2.00(35.27%)d2.67(47.11%) 0.003519527 - 1.765792470
197 RY*(5)N7 s(0.68%)p9.23(6.31%)d99.99(93.01%) 0.003185794 - 2.322527968
198 RY*(6)N7 s(0.27%)p99.99(67.52%)d99.99(32.20%) 0.001713628 - 0.967526184
199 RY*(7)N7 s(4.25%)p3.70(15.72%)d18.83(80.03%) 0.000511081 - 1.792180900
200 RY*(8)N7 s(3.59%)p5.79(20.76%)d21.09(75.65%) 0.000395094 - 1.794864218
201 RY*(9)N7 s(72.44%)p0.28(20.33%)d0.10(7.24%) 0.000279364 - 1.597476553
202 RY*(10)N7 s(0.66%)p99.51(65.83%)d50.65(33.51%) 0.000100853 - 2.010115536
203 RY*(11)N7 s(30.02%)p1.41(42.28%)d0.92(27.70%) 0.000049742 - 1.686935977
204 RY*(12)N7 s(36.65%)p0.95(34.69%)d0.78(28.66%) 0.000020885 - 2.207363316
205 RY*(13)N7 s(0.08%)p99.99(97.13%)d36.46(2.80%) 0.000018091 - 1.281036980
206 RY*(14)N7 s(5.58%)p13.60(75.92%)d3.31(18.50%) 0.000016691 - 4.308221608
207 RY*(15)N7 s(2.09%)p14.05(29.33%)d32.85(68.58%) 0.000023204 - 3.527146247
208 RY*(16)N7 s(0.03%)p89.16(2.57%)d99.99(97.40%) 0.000000656 - 4.470519949
209 RY*(17)N7 s(96.79%)p0.01(0.83%)d0.02(2.38%) 0.000000468 - 33.915986168
210 RY*(18)N7 s(3.79%)p4.29(16.26%)d21.08(79.95%) 0.000002928 - 4.307606963
211 RY*(19)N7 s(0.06%)p99.99(99.21%)d11.61(0.73%) 0.000002068 - 3.665559868
212 RY*(20)N7 s(14.08%)p0.07(0.99%)d6.03(84.93%) 0.000008203 - 4.417467397
213 RY*(21)N7 s(0.18%)p99.99(94.89%)d27.67(4.93%) 0.000001862 - 3.772723616
214 RY*(22)N7 s(0.51%)p28.54(14.49%)d99.99(85.00%) 0.000001480 - 4.259052103
215 RY*(1)O8 s(8.36%)p10.71(89.56%)d0.25(2.08%) 0.003298820 - 0.765545379
216 RY*(2)O8 s(0.33%)p99.99(94.61%)d15.21(5.06%) 0.001716697 - 0.903818372
217 RY*(3)O8 s(29.92%)p1.81(54.20%)d0.53(15.87%) 0.000663687 - 1.089040610
218 RY*(4)O8 s(4.21%)p10.80(45.47%)d11.95(50.31%) 0.000191263 - 1.342455043
219 RY*(5)O8 s(14.70%)p1.21(17.84%)d4.59(67.46%) 0.000152555 - 1.832518650
220 RY*(6)O8 s(61.21%)p0.45(27.35%)d0.19(11.44%) 0.000121739 - 1.460933850
221 RY*(7)O8 s(2.52%)p34.73(87.59%)d3.92(9.89%) 0.000053520 - 1.745437556
222 RY*(8)O8 s(0.74%)p40.90(30.17%)d93.63(69.09%) 0.000056381 - 1.998444857
223 RY*(9)O8 s(16.32%)p1.82(29.74%)d3.30(53.94%) 0.000030660 - 1.746082966
224 RY*(10)O8 s(7.36%)p6.88(50.61%)d5.71(42.03%) 0.000026179 - 2.320508236
225 RY*(11)O8 s(19.15%)p1.24(23.75%)d2.98(57.10%) 0.000026730 - 2.766687032
226 RY*(12)O8 s(2.22%)p41.57(92.24%)d2.50(5.55%) 0.000001683 - 4.660409468
227 RY*(13)O8 s(12.16%)p5.33(64.83%)d1.89(23.00%) 0.000004317 - 3.830067134
228 RY*(14)O8 s(2.22%)p1.16(2.57%)d42.89(95.21%) 0.000002249 - 6.255512596
229 RY*(15)O8 s(2.32%)p41.14(95.49%)d0.94(2.19%) 0.000002221 - 4.964640790
230 RY*(16)O8 s(0.47%)p1.50(0.70%)d99.99(98.83%) 0.000000700 - 6.595404528
231 RY*(17)O8 s(99.81%)p0.00(0.07%)d0.00(0.13%) 0.000000016 - 49.356257851
232 RY*(18)O8 s(0.17%)p23.14(3.96%)d99.99(95.87%) 0.000000437 - 6.651713632
233 RY*(19)O8 s(13.76%)p5.86(80.59%)d0.41(5.65%) 0.000008945 - 1.101657362
234 RY*(20)O8 s(1.03%)p2.10(2.16%)d94.26(96.81%) 0.000000351 - 6.663450987
235 RY*(21)O8 s(0.89%)p6.75(5.97%)d99.99(93.14%) 0.000006778 - 1.867592365
236 RY*(22)O8 s(0.12%)p11.82(1.46%)d99.99(98.41%) 0.000000780 - 6.636073104
237 RY*(1)O9 s(11.38%)p7.58(86.33%)d0.20(2.29%) 0.003228675 - 0.764682364
238 RY*(2)O9 s(0.34%)p99.99(94.67%)d14.79(4.99%) 0.001941655 - 0.899064176
239 RY*(3)O9 s(43.02%)p0.88(37.68%)d0.45(19.30%) 0.000681766 - 1.022496687
240 RY*(4)O9 s(54.36%)p0.69(37.69%)d0.15(7.95%) 0.000240045 - 1.723912384
241 RY*(5)O9 s(0.52%)p96.28(50.12%)d94.81(49.36%) 0.000153709 - 1.435216897
242 RY*(6)O9 s(9.68%)p3.06(29.58%)d6.28(60.75%) 0.000116495 - 1.436105521
243 RY*(7)O9 s(3.79%)p11.68(44.26%)d13.71(51.95%) 0.000080261 - 1.531039824
244 RY*(8)O9 s(9.40%)p3.89(36.61%)d5.74(53.99%) 0.000043239 - 2.969861408
245 RY*(9)O9 s(0.85%)p99.99(89.85%)d11.01(9.31%) 0.000016275 - 1.088693178
246 RY*(10)O9 s(3.27%)p29.01(94.76%)d0.60(1.97%) 0.000002714 - 5.145341173
247 RY*(11)O9 s(15.00%)p1.36(20.46%)d4.30(64.54%) 0.000011423 - 1.811165586
248 RY*(12)O9 s(15.12%)p4.93(74.53%)d0.68(10.35%) 0.000011682 - 1.248633709
249 RY*(13)O9 s(99.86%)p0.00(0.06%)d0.00(0.08%) 0.000000026 - 49.344591537
250 RY*(14)O9 s(0.30%)p6.06(1.79%)d99.99(97.91%) 0.000000721 - 6.670769766
251 RY*(15)O9 s(3.04%)p31.10(94.64%)d0.76(2.31%) 0.000001464 - 4.721160712
252 RY*(16)O9 s(0.13%)p18.11(2.32%)d99.99(97.55%) 0.000000298 - 6.629160334
253 RY*(17)O9 s(4.27%)p2.83(12.08%)d19.57(83.65%) 0.000004723 - 1.744736476
254 RY*(18)O9 s(0.66%)p2.40(1.58%)d99.99(97.77%) 0.000000295 - 6.685379289
255 RY*(19)O9 s(14.52%)p5.48(79.55%)d0.41(5.93%) 0.000004797 - 4.408681328
256 RY*(20)O9 s(2.36%)p1.02(2.41%)d40.37(95.23%) 0.000000659 - 6.502860870
257 RY*(21)O9 s(7.45%)p1.14(8.48%)d11.28(84.07%) 0.000007709 - 1.837760407
258 RY*(22)O9 s(0.68%)p2.22(1.51%)d99.99(97.81%) 0.000000253 - 6.650979485
259 RY*(1)C10 s(20.40%)p3.89(79.29%)d0.02(0.32%) 0.012028659 - 1.175294160
260 RY*(2)C10 s(34.44%)p0.50(17.05%)d1.41(48.50%) 0.003804993 - 1.853267676
261 RY*(3)C10 s(6.65%)p12.81(85.25%)d1.22(8.09%) 0.002084877 - 0.978610635
262 RY*(4)C10 s(2.69%)p20.11(54.05%)d16.10(43.26%) 0.000875910 - 1.239777690
263 RY*(5)C10 s(2.51%)p10.16(25.45%)d28.75(72.04%) 0.000729885 - 1.567826816
264 RY*(6)C10 s(5.94%)p2.67(15.83%)d13.17(78.23%) 0.000413364 - 1.614241123
265 RY*(7)C10 s(19.02%)p0.84(15.93%)d3.42(65.05%) 0.000359639 - 2.745808556
266 RY*(8)C10 s(12.30%)p1.98(24.42%)d5.14(63.28%) 0.000195867 - 1.501061012
267 RY*(9)C10 s(7.41%)p10.41(77.18%)d2.08(15.41%) 0.000158962 - 1.375145792
268 RY*(10)C10 s(0.14%)p99.99(26.92%)d99.99(72.94%) 0.000080228 - 1.142500037
269 RY*(11)C10 s(14.26%)p3.06(43.61%)d2.95(42.12%) 0.000048800 - 1.173394811
270 RY*(12)C10 s(16.33%)p3.01(49.11%)d2.12(34.56%) 0.000031367 - 1.819857488
271 RY*(13)C10 s(19.96%)p3.26(65.07%)d0.75(14.97%) 0.000019719 - 1.057621011
272 RY*(14)C10 s(32.21%)p1.38(44.54%)d0.72(23.25%) 0.000028549 - 1.881116346
273 RY*(15)C10 s(91.93%)p0.03(3.05%)d0.05(5.01%) 0.000002742 - 19.201516331
274 RY*(16)C10 s(0.59%)p23.69(14.03%)d99.99(85.38%) 0.000002929 - 3.058858948
275 RY*(17)C10 s(0.66%)p99.99(89.50%)d14.98(9.85%) 0.000005396 - 2.110463916
276 RY*(18)C10 s(0.30%)p22.00(6.59%)d99.99(93.11%) 0.000002404 - 2.609258453
277 RY*(19)C10 s(2.98%)p30.36(90.39%)d2.23(6.63%) 0.000001435 - 2.756293626
278 RY*(20)C10 s(3.98%)p16.65(66.29%)d7.47(29.72%) 0.000005396 - 2.156596804
279 RY*(21)C10 s(2.14%)p2.39(5.12%)d43.31(92.74%) 0.000009887 - 3.554228618
280 RY*(22)C10 s(2.92%)p0.68(1.98%)d32.61(95.10%) 0.000001757 - 3.977493810
281 RY*(1)O11 s(0.17%)p99.99(97.74%)d12.53(2.10%) 0.004043582 - 0.833514728
282 RY*(2)O11 s(76.72%)p0.29(22.10%)d0.02(1.18%) 0.000753753 - 1.442280736
283 RY*(3)O11 s(0.07%)p99.99(90.23%)d99.99(9.70%) 0.000328271 - 0.788231430
284 RY*(4)O11 s(10.04%)p7.91(79.46%)d1.05(10.50%) 0.000170529 - 0.964364696
285 RY*(5)O11 s(3.85%)p12.12(46.68%)d12.85(49.47%) 0.000111559 - 1.657438679
286 RY*(6)O11 s(1.77%)p5.92(10.48%)d49.59(87.75%) 0.000084478 - 2.082838233
287 RY*(7)O11 s(18.56%)p3.31(61.35%)d1.08(20.08%) 0.000062772 - 1.537007015
288 RY*(8)O11 s(1.18%)p75.88(89.82%)d7.60(9.00%) 0.000015597 - 1.573524300
289 RY*(9)O11 s(2.70%)p35.67(96.25%)d0.39(1.05%) 0.000003035 - 5.112157241
290 RY*(10)O11 s(7.21%)p12.76(92.09%)d0.10(0.70%) 0.000003674 - 5.057632456
291 RY*(11)O11 s(2.03%)p24.43(49.66%)d23.76(48.30%) 0.000012569 - 1.964311868
292 RY*(12)O11 s(0.64%)p99.99(99.07%)d0.45(0.29%) 0.000001349 - 4.706869452
293 RY*(13)O11 s(99.90%)p0.00(0.09%)d0.00(0.01%) 0.000000017 - 49.398609967
294 RY*(14)O11 s(0.24%)p2.11(0.51%)d99.99(99.25%) 0.000000508 - 6.873041696
295 RY*(15)O11 s(0.33%)p23.37(7.77%)d99.99(91.89%) 0.000003296 - 1.597993705
296 RY*(16)O11 s(0.02%)p99.99(2.51%)d99.99(97.47%) 0.000000257 - 6.702319951
297 RY*(17)O11 s(4.52%)p3.12(14.12%)d17.98(81.36%) 0.000008112 - 1.575935593
298 RY*(18)O11 s(0.11%)p22.05(2.44%)d99.99(97.44%) 0.000000196 - 6.659163584
299 RY*(19)O11 s(67.78%)p0.37(24.76%)d0.11(7.46%) 0.000006681 - 1.331307519
300 RY*(20)O11 s(0.01%)p1.00(1.27%)d77.74(98.72%) 0.000000518 - 6.491818173
301 RY*(21)O11 s(2.05%)p5.47(11.21%)d42.34(86.74%) 0.000007378 - 1.628996252
302 RY*(22)O11 s(0.06%)p26.44(1.62%)d99.99(98.32%) 0.000000189 - 6.693642866
303 RY*(1)H12 s(99.62%)p0.00(0.38%) 0.002164480 - 0.551761798
304 RY*(2)H12 s(83.03%)p0.20(16.97%) 0.000241080 - 2.177219868
305 RY*(3)H12 s(6.23%)p15.06(93.77%) 0.000090565 - 2.449295577
306 RY*(4)H12 s(10.73%)p8.32(89.27%) 0.000096265 - 1.966335198
307 RY*(5)H12 s(0.43%)p99.99(99.57%) 0.000054383 - 2.841295233
308 RY*(1)H13 s(98.34%)p0.02(1.66%) 0.001223830 - 1.393802272
309 RY*(2)H13 s(71.56%)p0.40(28.44%) 0.000188262 - 1.978520557
310 RY*(3)H13 s(13.97%)p6.16(86.03%) 0.000162718 - 1.955830930
311 RY*(4)H13 s(2.48%)p39.26(97.52%) 0.000054072 - 2.579892898
312 RY*(5)H13 s(13.70%)p6.30(86.30%) 0.000032174 - 2.528008473
313 RY*(1)H14 s(98.14%)p0.02(1.86%) 0.000503349 - 1.177688426
314 RY*(2)H14 s(0.17%)p99.99(99.83%) 0.000193822 - 1.886925835
315 RY*(3)H14 s(92.37%)p0.08(7.63%) 0.000169918 - 2.102365384
316 RY*(4)H14 s(0.20%)p99.99(99.80%) 0.000047921 - 2.530355164
317 RY*(5)H14 s(9.15%)p9.92(90.85%) 0.000034976 - 2.593867458
318 RY*(1)H15 s(96.28%)p0.04(3.72%) 0.000388790 - 1.184837081
319 RY*(2)H15 s(0.14%)p99.99(99.86%) 0.000194250 - 1.883600355
320 RY*(3)H15 s(94.77%)p0.06(5.23%) 0.000165403 - 2.117167595
321 RY*(4)H15 s(8.54%)p10.71(91.46%) 0.000035496 - 2.573683415
322 RY*(5)H15 s(0.31%)p99.99(99.69%) 0.000044190 - 2.532090599
323 RY*(1)H16 s(99.55%)p0.00(0.45%) 0.000982072 - 1.263680239
324 RY*(2)H16 s(53.21%)p0.88(46.79%) 0.000187777 - 1.922799636
325 RY*(3)H16 s(37.43%)p1.67(62.57%) 0.000163670 - 1.923678220
326 RY*(4)H16 s(7.59%)p12.18(92.41%) 0.000043790 - 2.569291703
327 RY*(5)H16 s(2.26%)p43.17(97.74%) 0.000035899 - 2.657167912

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 883, 884 1.975343811 - -0.744428899
2 BD(2)C1-C2 885, 886 1.627035621 - -0.293768459
3 BD(1)C1-C6 887, 888 1.972492902 - -0.757793609
4 BD(1)C1-H16 889, 890 1.974863952 - -0.557123622
5 BD(1)C2-C3 891, 892 1.979726062 - -0.740849852
6 BD(1)C2-H15 893, 894 1.979158085 - -0.556156946
7 BD(1)C3-C4 895, 896 1.979402271 - -0.742477713
8 BD(2)C3-C4 897, 898 1.619736334 - -0.289770121
9 BD(1)C3-H14 899, 900 1.979286604 - -0.553710178
10 BD(1)C4-C5 901, 902 1.968652708 - -0.733937970
11 BD(1)C4-H13 903, 904 1.976186984 - -0.545396979
12 BD(1)C5-C6 905, 906 1.971902847 - -0.757554842
13 BD(2)C5-C6 907, 908 1.636201675 - -0.305612303
14 BD(1)C5-C10 909, 910 1.979214490 - -0.687055623
15 BD(1)C6-N7 911, 912 1.987282619 - -0.833335706
16 BD(1)N7-O8 913, 914 1.993521872 - -1.105989823
17 BD(1)N7-O9 915, 916 1.995484155 - -1.110715092
18 BD(2)N7-O9 917, 918 1.985630797 - -0.491896266
19 BD(1)C10-O11 919, 920 1.995843329 - -1.099583727
20 BD(2)C10-O11 921, 922 1.978777531 - -0.411171707
21 BD(1)C10-H12 923, 924 1.986060834 - -0.562658634
22 CR(1)C1 925 1.999037042 - -10.075244600
23 CR(1)C2 926 1.999159571 - -10.076010872
24 CR(1)C3 927 1.999151143 - -10.073391521
25 CR(1)C4 928 1.999074728 - -10.069790966
26 CR(1)C5 929 1.998862707 - -10.088299419
27 CR(1)C6 930 1.998697865 - -10.130450536
28 CR(1)N7 931 1.999430138 - -14.429215616
29 CR(1)O8 932 1.999792799 - -18.969987574
30 CR(1)O9 933 1.999791131 - -18.968229986
31 CR(1)C10 934 1.999373506 - -10.160389473
32 CR(1)O11 935 1.999764441 - -18.883234260
33 LP(1)O8 936 1.979954291 - -0.832122606
34 LP(2)O8 937 1.897762349 - -0.324569176
35 LP(3)O8 938 1.436236420 - -0.309978598
36 LP(1)O9 939 1.981456673 - -0.830640565
37 LP(2)O9 940 1.897433417 - -0.321901977
38 LP(1)O11 941 1.984973338 - -0.722288561
39 LP(2)O11 942 1.883925145 - -0.292947750
40 RY*(1)C1 943 0.006506919 - 1.272521661
41 RY*(2)C1 944 0.003023619 - 1.021492579
42 RY*(3)C1 945 0.001178088 - 0.487077875
43 RY*(4)C1 946 0.000920827 - 1.784529815
44 RY*(5)C1 947 0.000539323 - 1.916944554
45 RY*(6)C1 948 0.000406873 - 2.451894623
46 RY*(7)C1 949 0.000351355 - 1.816583375
47 RY*(8)C1 950 0.000192288 - 1.551178645
48 RY*(9)C1 951 0.000163797 - 1.967372405
49 RY*(10)C1 952 0.000084608 - 2.325981656
50 RY*(11)C1 953 0.000077940 - 1.818965958
51 RY*(12)C1 954 0.000062224 - 1.085929025
52 RY*(13)C1 955 0.000030730 - 2.424989646
53 RY*(14)C1 956 0.000039548 - 1.800319278
54 RY*(15)C1 957 0.000002030 - 20.112192954
55 RY*(16)C1 958 0.000000433 - 2.411478524
56 RY*(17)C1 959 0.000005391 - 1.903308034
57 RY*(18)C1 960 0.000002234 - 2.234324252
58 RY*(19)C1 961 0.000002382 - 2.606067711
59 RY*(20)C1 962 0.000009725 - 2.795072030
60 RY*(21)C1 963 0.000007898 - 2.808132266
61 RY*(22)C1 964 0.000002584 - 3.471385976
62 RY*(1)C2 965 0.006074040 - 1.257515708
63 RY*(2)C2 966 0.002136106 - 1.298391836
64 RY*(3)C2 967 0.000735352 - 1.524089342
65 RY*(4)C2 968 0.000672698 - 0.600391838
66 RY*(5)C2 969 0.000609429 - 1.804468533
67 RY*(6)C2 970 0.000358999 - 2.738152280
68 RY*(7)C2 971 0.000183307 - 2.453434883
69 RY*(8)C2 972 0.000134902 - 2.066288794
70 RY*(9)C2 973 0.000099110 - 1.373967414
71 RY*(10)C2 974 0.000067698 - 1.394261641
72 RY*(11)C2 975 0.000048939 - 2.669257111
73 RY*(12)C2 976 0.000012032 - 3.092958640
74 RY*(13)C2 977 0.000009464 - 2.211817312
75 RY*(14)C2 978 0.000008782 - 2.257087482
76 RY*(15)C2 979 0.000017103 - 2.474281053
77 RY*(16)C2 980 0.000011292 - 1.067551246
78 RY*(17)C2 981 0.000001294 - 1.613206974
79 RY*(18)C2 982 0.000000271 - 3.006470737
80 RY*(19)C2 983 0.000004705 - 19.989317596
81 RY*(20)C2 984 0.000000577 - 0.387254119
82 RY*(21)C2 985 0.000000274 - 2.724061795
83 RY*(22)C2 986 0.000003020 - 3.452596087
84 RY*(1)C3 987 0.006094604 - 1.228378620
85 RY*(2)C3 988 0.002230561 - 1.304541642
86 RY*(3)C3 989 0.000852918 - 1.787327458
87 RY*(4)C3 990 0.000622452 - 1.465811606
88 RY*(5)C3 991 0.000579617 - 0.624270222
89 RY*(6)C3 992 0.000344155 - 2.707608739
90 RY*(7)C3 993 0.000187299 - 2.241720549
91 RY*(8)C3 994 0.000122437 - 1.404504389
92 RY*(9)C3 995 0.000060421 - 2.340575927
93 RY*(10)C3 996 0.000036118 - 2.761209634
94 RY*(11)C3 997 0.000031555 - 2.920694095
95 RY*(12)C3 998 0.000021106 - 2.796683822
96 RY*(13)C3 999 0.000018030 - 1.619301417
97 RY*(14)C3 1000 0.000002885 - 2.518940227
98 RY*(15)C3 1001 0.000000820 - 1.592833889
99 RY*(16)C3 1002 0.000000485 - 2.997632329
100 RY*(17)C3 1003 0.000002225 - 19.380026337
101 RY*(18)C3 1004 0.000000684 - 0.378612941
102 RY*(19)C3 1005 0.000000751 - 2.657729399
103 RY*(20)C3 1006 0.000004785 - 2.182317878
104 RY*(21)C3 1007 0.000003090 - 1.248051186
105 RY*(22)C3 1008 0.000000991 - 3.324420383
106 RY*(1)C4 1009 0.006413910 - 1.330325741
107 RY*(2)C4 1010 0.003202594 - 0.989224289
108 RY*(3)C4 1011 0.000790665 - 1.687824099
109 RY*(4)C4 1012 0.000706784 - 0.767073277
110 RY*(5)C4 1013 0.000584404 - 1.909765965
111 RY*(6)C4 1014 0.000359432 - 2.737980427
112 RY*(7)C4 1015 0.000307381 - 1.624768097
113 RY*(8)C4 1016 0.000203370 - 1.413071985
114 RY*(9)C4 1017 0.000151073 - 2.126890881
115 RY*(10)C4 1018 0.000088402 - 1.184997871
116 RY*(11)C4 1019 0.000082190 - 1.309546107
117 RY*(12)C4 1020 0.000057732 - 3.658043774
118 RY*(13)C4 1021 0.000036451 - 1.866441294
119 RY*(14)C4 1022 0.000006898 - 2.909971738
120 RY*(15)C4 1023 0.000010200 - 2.673078654
121 RY*(16)C4 1024 0.000014421 - 2.293129915
122 RY*(17)C4 1025 0.000003071 - 19.052649743
123 RY*(18)C4 1026 0.000001240 - 1.357204519
124 RY*(19)C4 1027 0.000000869 - 2.779885357
125 RY*(20)C4 1028 0.000010511 - 2.364855963
126 RY*(21)C4 1029 0.000000426 - 2.667659525
127 RY*(22)C4 1030 0.000001885 - 3.643826616
128 RY*(1)C5 1031 0.007114053 - 1.418509172
129 RY*(2)C5 1032 0.004537186 - 1.332282579
130 RY*(3)C5 1033 0.001160913 - 1.188114148
131 RY*(4)C5 1034 0.001033058 - 1.546921807
132 RY*(5)C5 1035 0.000782934 - 2.265412415
133 RY*(6)C5 1036 0.000598391 - 1.842928753
134 RY*(7)C5 1037 0.000471387 - 2.374556865
135 RY*(8)C5 1038 0.000308829 - 1.642028044
136 RY*(9)C5 1039 0.000252906 - 2.869901598
137 RY*(10)C5 1040 0.000215320 - 1.758722380
138 RY*(11)C5 1041 0.000137035 - 2.494551663
139 RY*(12)C5 1042 0.000107024 - 3.089872291
140 RY*(13)C5 1043 0.000066807 - 2.776884325
141 RY*(14)C5 1044 0.000048426 - 2.026047655
142 RY*(15)C5 1045 0.000036288 - 3.066500670
143 RY*(16)C5 1046 0.000044393 - 2.142753625
144 RY*(17)C5 1047 0.000005491 - 19.552467717
145 RY*(18)C5 1048 0.000014389 - 2.652420463
146 RY*(19)C5 1049 0.000003246 - 0.704826089
147 RY*(20)C5 1050 0.000004819 - 2.776462128
148 RY*(21)C5 1051 0.000009388 - 1.973176606
149 RY*(22)C5 1052 0.000002712 - 3.323908839
150 RY*(1)C6 1053 0.007044015 - 1.140540031
151 RY*(2)C6 1054 0.006767451 - 1.257488121
152 RY*(3)C6 1055 0.001329624 - 1.188679134
153 RY*(4)C6 1056 0.001084939 - 1.171513419
154 RY*(5)C6 1057 0.000772726 - 1.959069672
155 RY*(6)C6 1058 0.000743375 - 1.805125994
156 RY*(7)C6 1059 0.000633925 - 2.397992854
157 RY*(8)C6 1060 0.000483892 - 1.707109529
158 RY*(9)C6 1061 0.000430437 - 2.265136463
159 RY*(10)C6 1062 0.000327577 - 2.490452749
160 RY*(11)C6 1063 0.000163626 - 3.404955912
161 RY*(12)C6 1064 0.000128900 - 2.117876822
162 RY*(13)C6 1065 0.000102107 - 2.190506938
163 RY*(14)C6 1066 0.000087125 - 1.547711669
164 RY*(15)C6 1067 0.000040960 - 1.697646708
165 RY*(16)C6 1068 0.000044408 - 2.855976061
166 RY*(17)C6 1069 0.000029283 - 2.920189651
167 RY*(18)C6 1070 0.000015933 - 5.629361167
168 RY*(19)C6 1071 0.000003736 - 2.843174976
169 RY*(20)C6 1072 0.000006608 - 2.218408506
170 RY*(21)C6 1073 0.000003509 - 14.851100900
171 RY*(22)C6 1074 0.000002244 - 3.262505508
172 RY*(1)N7 1075 0.015772205 - 1.082659306
173 RY*(2)N7 1076 0.009526073 - 1.242081445
174 RY*(3)N7 1077 0.007289975 - 1.781731576
175 RY*(4)N7 1078 0.003519527 - 1.765792470
176 RY*(5)N7 1079 0.003185794 - 2.322527968
177 RY*(6)N7 1080 0.001713628 - 0.967526184
178 RY*(7)N7 1081 0.000511081 - 1.792180900
179 RY*(8)N7 1082 0.000395094 - 1.794864218
180 RY*(9)N7 1083 0.000279364 - 1.597476553
181 RY*(10)N7 1084 0.000100853 - 2.010115536
182 RY*(11)N7 1085 0.000049742 - 1.686935977
183 RY*(12)N7 1086 0.000020885 - 2.207363316
184 RY*(13)N7 1087 0.000018091 - 1.281036980
185 RY*(14)N7 1088 0.000016691 - 4.308221608
186 RY*(15)N7 1089 0.000023204 - 3.527146247
187 RY*(16)N7 1090 0.000000656 - 4.470519949
188 RY*(17)N7 1091 0.000000468 - 33.915986168
189 RY*(18)N7 1092 0.000002928 - 4.307606963
190 RY*(19)N7 1093 0.000002068 - 3.665559868
191 RY*(20)N7 1094 0.000008203 - 4.417467397
192 RY*(21)N7 1095 0.000001862 - 3.772723616
193 RY*(22)N7 1096 0.000001480 - 4.259052103
194 RY*(1)O8 1097 0.003298820 - 0.765545379
195 RY*(2)O8 1098 0.001716697 - 0.903818372
196 RY*(3)O8 1099 0.000663687 - 1.089040610
197 RY*(4)O8 1100 0.000191263 - 1.342455043
198 RY*(5)O8 1101 0.000152555 - 1.832518650
199 RY*(6)O8 1102 0.000121739 - 1.460933850
200 RY*(7)O8 1103 0.000053520 - 1.745437556
201 RY*(8)O8 1104 0.000056381 - 1.998444857
202 RY*(9)O8 1105 0.000030660 - 1.746082966
203 RY*(10)O8 1106 0.000026179 - 2.320508236
204 RY*(11)O8 1107 0.000026730 - 2.766687032
205 RY*(12)O8 1108 0.000001683 - 4.660409468
206 RY*(13)O8 1109 0.000004317 - 3.830067134
207 RY*(14)O8 1110 0.000002249 - 6.255512596
208 RY*(15)O8 1111 0.000002221 - 4.964640790
209 RY*(16)O8 1112 0.000000700 - 6.595404528
210 RY*(17)O8 1113 0.000000016 - 49.356257851
211 RY*(18)O8 1114 0.000000437 - 6.651713632
212 RY*(19)O8 1115 0.000008945 - 1.101657362
213 RY*(20)O8 1116 0.000000351 - 6.663450987
214 RY*(21)O8 1117 0.000006778 - 1.867592365
215 RY*(22)O8 1118 0.000000780 - 6.636073104
216 RY*(1)O9 1119 0.003228675 - 0.764682364
217 RY*(2)O9 1120 0.001941655 - 0.899064176
218 RY*(3)O9 1121 0.000681766 - 1.022496687
219 RY*(4)O9 1122 0.000240045 - 1.723912384
220 RY*(5)O9 1123 0.000153709 - 1.435216897
221 RY*(6)O9 1124 0.000116495 - 1.436105521
222 RY*(7)O9 1125 0.000080261 - 1.531039824
223 RY*(8)O9 1126 0.000043239 - 2.969861408
224 RY*(9)O9 1127 0.000016275 - 1.088693178
225 RY*(10)O9 1128 0.000002714 - 5.145341173
226 RY*(11)O9 1129 0.000011423 - 1.811165586
227 RY*(12)O9 1130 0.000011682 - 1.248633709
228 RY*(13)O9 1131 0.000000026 - 49.344591537
229 RY*(14)O9 1132 0.000000721 - 6.670769766
230 RY*(15)O9 1133 0.000001464 - 4.721160712
231 RY*(16)O9 1134 0.000000298 - 6.629160334
232 RY*(17)O9 1135 0.000004723 - 1.744736476
233 RY*(18)O9 1136 0.000000295 - 6.685379289
234 RY*(19)O9 1137 0.000004797 - 4.408681328
235 RY*(20)O9 1138 0.000000659 - 6.502860870
236 RY*(21)O9 1139 0.000007709 - 1.837760407
237 RY*(22)O9 1140 0.000000253 - 6.650979485
238 RY*(1)C10 1141 0.012028659 - 1.175294160
239 RY*(2)C10 1142 0.003804993 - 1.853267676
240 RY*(3)C10 1143 0.002084877 - 0.978610635
241 RY*(4)C10 1144 0.000875910 - 1.239777690
242 RY*(5)C10 1145 0.000729885 - 1.567826816
243 RY*(6)C10 1146 0.000413364 - 1.614241123
244 RY*(7)C10 1147 0.000359639 - 2.745808556
245 RY*(8)C10 1148 0.000195867 - 1.501061012
246 RY*(9)C10 1149 0.000158962 - 1.375145792
247 RY*(10)C10 1150 0.000080228 - 1.142500037
248 RY*(11)C10 1151 0.000048800 - 1.173394811
249 RY*(12)C10 1152 0.000031367 - 1.819857488
250 RY*(13)C10 1153 0.000019719 - 1.057621011
251 RY*(14)C10 1154 0.000028549 - 1.881116346
252 RY*(15)C10 1155 0.000002742 - 19.201516331
253 RY*(16)C10 1156 0.000002929 - 3.058858948
254 RY*(17)C10 1157 0.000005396 - 2.110463916
255 RY*(18)C10 1158 0.000002404 - 2.609258453
256 RY*(19)C10 1159 0.000001435 - 2.756293626
257 RY*(20)C10 1160 0.000005396 - 2.156596804
258 RY*(21)C10 1161 0.000009887 - 3.554228618
259 RY*(22)C10 1162 0.000001757 - 3.977493810
260 RY*(1)O11 1163 0.004043582 - 0.833514728
261 RY*(2)O11 1164 0.000753753 - 1.442280736
262 RY*(3)O11 1165 0.000328271 - 0.788231430
263 RY*(4)O11 1166 0.000170529 - 0.964364696
264 RY*(5)O11 1167 0.000111559 - 1.657438679
265 RY*(6)O11 1168 0.000084478 - 2.082838233
266 RY*(7)O11 1169 0.000062772 - 1.537007015
267 RY*(8)O11 1170 0.000015597 - 1.573524300
268 RY*(9)O11 1171 0.000003035 - 5.112157241
269 RY*(10)O11 1172 0.000003674 - 5.057632456
270 RY*(11)O11 1173 0.000012569 - 1.964311868
271 RY*(12)O11 1174 0.000001349 - 4.706869452
272 RY*(13)O11 1175 0.000000017 - 49.398609967
273 RY*(14)O11 1176 0.000000508 - 6.873041696
274 RY*(15)O11 1177 0.000003296 - 1.597993705
275 RY*(16)O11 1178 0.000000257 - 6.702319951
276 RY*(17)O11 1179 0.000008112 - 1.575935593
277 RY*(18)O11 1180 0.000000196 - 6.659163584
278 RY*(19)O11 1181 0.000006681 - 1.331307519
279 RY*(20)O11 1182 0.000000518 - 6.491818173
280 RY*(21)O11 1183 0.000007378 - 1.628996252
281 RY*(22)O11 1184 0.000000189 - 6.693642866
282 RY*(1)H12 1185 0.002164480 - 0.551761798
283 RY*(2)H12 1186 0.000241080 - 2.177219868
284 RY*(3)H12 1187 0.000090565 - 2.449295577
285 RY*(4)H12 1188 0.000096265 - 1.966335198
286 RY*(5)H12 1189 0.000054383 - 2.841295233
287 RY*(1)H13 1190 0.001223830 - 1.393802272
288 RY*(2)H13 1191 0.000188262 - 1.978520557
289 RY*(3)H13 1192 0.000162718 - 1.955830930
290 RY*(4)H13 1193 0.000054072 - 2.579892898
291 RY*(5)H13 1194 0.000032174 - 2.528008473
292 RY*(1)H14 1195 0.000503349 - 1.177688426
293 RY*(2)H14 1196 0.000193822 - 1.886925835
294 RY*(3)H14 1197 0.000169918 - 2.102365384
295 RY*(4)H14 1198 0.000047921 - 2.530355164
296 RY*(5)H14 1199 0.000034976 - 2.593867458
297 RY*(1)H15 1200 0.000388790 - 1.184837081
298 RY*(2)H15 1201 0.000194250 - 1.883600355
299 RY*(3)H15 1202 0.000165403 - 2.117167595
300 RY*(4)H15 1203 0.000035496 - 2.573683415
301 RY*(5)H15 1204 0.000044190 - 2.532090599
302 RY*(1)H16 1205 0.000982072 - 1.263680239
303 RY*(2)H16 1206 0.000187777 - 1.922799636
304 RY*(3)H16 1207 0.000163670 - 1.923678220
305 RY*(4)H16 1208 0.000043790 - 2.569291703
306 RY*(5)H16 1209 0.000035899 - 2.657167912
307 BD*(1)C1-C2 0.015221023 - 0.532578865
308 BD*(2)C1-C2 0.298856522 - -0.010384095
309 BD*(1)C1-C6 0.021308608 - 0.520556521
310 BD*(1)C1-H16 0.013495734 - 0.398922437
311 BD*(1)C2-C3 0.016197074 - 0.529950664
312 BD*(1)C2-H15 0.013486216 - 0.399201364
313 BD*(1)C3-C4 0.014843773 - 0.539914824
314 BD*(2)C3-C4 0.282706411 - -0.005016310
315 BD*(1)C3-H14 0.013983524 - 0.400584630
316 BD*(1)C4-C5 0.020687787 - 0.525027878
317 BD*(1)C4-H13 0.015364989 - 0.412232075
318 BD*(1)C5-C6 0.028942802 - 0.519416990
319 BD*(2)C5-C6 0.421336052 - -0.019456950
320 BD*(1)C5-C10 0.065803386 - 0.380460586
321 BD*(1)C6-N7 0.103170462 - 0.237570074
322 BD*(1)N7-O8 0.069634932 - 0.379006470
323 BD*(1)N7-O9 0.065118979 - 0.383822363
324 BD*(2)N7-O9 0.606248246 - -0.155409123
325 BD*(1)C10-O11 0.003882076 - 0.579298177
326 BD*(2)C10-O11 0.079314132 - -0.010654708
327 BD*(1)C10-H12 0.059095870 - 0.351766335

Quote

Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner