WebMO Job Summary

384809: C6H7O2N2(+1) para-nitration arenium aniline, 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 C6H7N2O2(1+)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -492.583404369 Hartree
Dipole Moment 9.9813 Debye
Server class (386377)
CPU time 332.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.3365379 0.11129492457
b 0.8631620 0.02879198515
c 0.7201833 0.02402272908

Partial Charges

Atom Symbol Charge
1 C 0.425256  
2 C -0.245964  
3 C -0.259710  
4 C 0.650923  
5 C -0.259710  
6 C -0.245964  
7 H 0.180249  
8 H 0.139174  
9 N -0.397262  
10 H 0.298257  
11 H 0.298257  
12 H 0.139174  
13 H 0.180249  
14 N 0.191175  
15 O -0.147798  
16 O -0.147798  
17 H 0.201491  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.32334
2 - 2 - -19.32332
3 - 2 - -14.71519
4 - 2 - -14.57669
5 - 2 - -10.47181
6 - 2 - -10.42713
7 - 2 - -10.39902
8 - 2 - -10.39901
9 - 2 - -10.3862
10 - 2 - -10.3862
11 - 2 - -1.40187
12 - 2 - -1.2349
13 - 2 - -1.1802
14 - 2 - -1.06807
15 - 2 - -0.97504
16 - 2 - -0.97451
17 - 2 - -0.87336
18 - 2 - -0.83562
19 - 2 - -0.798
20 - 2 - -0.75678
21 - 2 - -0.74841
22 - 2 - -0.72717
23 - 2 - -0.71721
24 - 2 - -0.67754
25 - 2 - -0.67098
26 - 2 - -0.65063
27 - 2 - -0.64139
28 - 2 - -0.63426
29 - 2 - -0.61815
30 - 2 - -0.59282
31 - 2 - -0.54946
32 - 2 - -0.49834
33 - 2 - -0.48779
34 - 2 - -0.47634
35 - 2 - -0.46039
36 - 2 - -0.45929
37 - 0 - -0.29361
38 - 0 - -0.22584
39 - 0 - -0.21026
40 - 0 - -0.16009
41 - 0 - -0.1357
42 - 0 - -0.132
43 - 0 - -0.12778
44 - 0 - -0.10367
45 - 0 - -0.09115
46 - 0 - -0.08807
47 - 0 - -0.08238
48 - 0 - -0.06867
49 - 0 - -0.06182
50 - 0 - -0.05815
51 - 0 - -0.04925
52 - 0 - -0.03993
53 - 0 - -0.02895
54 - 0 - -0.01841
55 - 0 - -0.01423
56 - 0 - -0.0075
57 - 0 - -0.00406
58 - 0 - 0.0055
59 - 0 - 0.01024
60 - 0 - 0.01066
61 - 0 - 0.01328
62 - 0 - 0.03137
63 - 0 - 0.03863
64 - 0 - 0.04037
65 - 0 - 0.04799
66 - 0 - 0.05251
67 - 0 - 0.05419
68 - 0 - 0.05681
69 - 0 - 0.06528
70 - 0 - 0.06753
71 - 0 - 0.07712
72 - 0 - 0.07831
73 - 0 - 0.07969
74 - 0 - 0.08849
75 - 0 - 0.09679
76 - 0 - 0.10426
77 - 0 - 0.10671
78 - 0 - 0.11236
79 - 0 - 0.12699
80 - 0 - 0.14074
81 - 0 - 0.14653
82 - 0 - 0.1552
83 - 0 - 0.15677
84 - 0 - 0.16499
85 - 0 - 0.16621
86 - 0 - 0.18208
87 - 0 - 0.18603
88 - 0 - 0.1972
89 - 0 - 0.20632
90 - 0 - 0.2164
91 - 0 - 0.22616
92 - 0 - 0.23564
93 - 0 - 0.26072
94 - 0 - 0.26727
95 - 0 - 0.291
96 - 0 - 0.29625
97 - 0 - 0.3181
98 - 0 - 0.3267
99 - 0 - 0.32985
100 - 0 - 0.33864
101 - 0 - 0.34134
102 - 0 - 0.35472
103 - 0 - 0.36489
104 - 0 - 0.36496
105 - 0 - 0.37432
106 - 0 - 0.38357
107 - 0 - 0.41223
108 - 0 - 0.41799
109 - 0 - 0.43524
110 - 0 - 0.4379
111 - 0 - 0.4565
112 - 0 - 0.4663
113 - 0 - 0.47758
114 - 0 - 0.48597
115 - 0 - 0.49001
116 - 0 - 0.49597
117 - 0 - 0.51048
118 - 0 - 0.51729
119 - 0 - 0.53028
120 - 0 - 0.53985
121 - 0 - 0.54766
122 - 0 - 0.55124
123 - 0 - 0.5673
124 - 0 - 0.58115
125 - 0 - 0.59126
126 - 0 - 0.61314
127 - 0 - 0.62227
128 - 0 - 0.63554
129 - 0 - 0.63907
130 - 0 - 0.64617
131 - 0 - 0.6601
132 - 0 - 0.67102
133 - 0 - 0.68927
134 - 0 - 0.70408
135 - 0 - 0.72159
136 - 0 - 0.74332
137 - 0 - 0.76876
138 - 0 - 0.77466
139 - 0 - 0.83319
140 - 0 - 0.83567
141 - 0 - 0.86217
142 - 0 - 0.87383
143 - 0 - 0.90988
144 - 0 - 0.91756
145 - 0 - 0.93059
146 - 0 - 0.95233
147 - 0 - 0.96898
148 - 0 - 0.9719
149 - 0 - 0.98735
150 - 0 - 0.99205
151 - 0 - 1.00873
152 - 0 - 1.0136
153 - 0 - 1.02473
154 - 0 - 1.04993
155 - 0 - 1.05262
156 - 0 - 1.06708
157 - 0 - 1.08325
158 - 0 - 1.108
159 - 0 - 1.10837
160 - 0 - 1.1234
161 - 0 - 1.13301
162 - 0 - 1.15191
163 - 0 - 1.16324
164 - 0 - 1.18215
165 - 0 - 1.18936
166 - 0 - 1.22768
167 - 0 - 1.22961
168 - 0 - 1.27226
169 - 0 - 1.28699
170 - 0 - 1.30952
171 - 0 - 1.32851
172 - 0 - 1.33048
173 - 0 - 1.35413
174 - 0 - 1.37811
175 - 0 - 1.44316
176 - 0 - 1.44895
177 - 0 - 1.4669
178 - 0 - 1.49115
179 - 0 - 1.50929
180 - 0 - 1.52823
181 - 0 - 1.55173
182 - 0 - 1.55315
183 - 0 - 1.57468
184 - 0 - 1.57759
185 - 0 - 1.59409
186 - 0 - 1.63343
187 - 0 - 1.65629
188 - 0 - 1.666
189 - 0 - 1.69051
190 - 0 - 1.73345
191 - 0 - 1.74223
192 - 0 - 1.75874
193 - 0 - 1.76861
194 - 0 - 1.85691
195 - 0 - 1.88921
196 - 0 - 1.90306
197 - 0 - 1.95211
198 - 0 - 2.00886
199 - 0 - 2.01263
200 - 0 - 2.05406
201 - 0 - 2.1222
202 - 0 - 2.14939
203 - 0 - 2.18447
204 - 0 - 2.19707
205 - 0 - 2.2163
206 - 0 - 2.32741
207 - 0 - 2.35486
208 - 0 - 2.37863
209 - 0 - 2.41411
210 - 0 - 2.43301
211 - 0 - 2.43403
212 - 0 - 2.44737
213 - 0 - 2.45495
214 - 0 - 2.5602
215 - 0 - 2.56673
216 - 0 - 2.56854
217 - 0 - 2.57316
218 - 0 - 2.59695
219 - 0 - 2.6186
220 - 0 - 2.6445
221 - 0 - 2.69032
222 - 0 - 2.69226
223 - 0 - 2.71636
224 - 0 - 2.75451
225 - 0 - 2.78597
226 - 0 - 2.84924
227 - 0 - 2.86693
228 - 0 - 2.94451
229 - 0 - 2.94492
230 - 0 - 2.97491
231 - 0 - 2.98443
232 - 0 - 3.02109
233 - 0 - 3.04762
234 - 0 - 3.0978
235 - 0 - 3.10317
236 - 0 - 3.1436
237 - 0 - 3.16598
238 - 0 - 3.19774
239 - 0 - 3.22267
240 - 0 - 3.2527
241 - 0 - 3.26424
242 - 0 - 3.30306
243 - 0 - 3.30621
244 - 0 - 3.33791
245 - 0 - 3.35468
246 - 0 - 3.36888
247 - 0 - 3.39685
248 - 0 - 3.42004
249 - 0 - 3.42643
250 - 0 - 3.45289
251 - 0 - 3.4833
252 - 0 - 3.5084
253 - 0 - 3.52634
254 - 0 - 3.54353
255 - 0 - 3.56597
256 - 0 - 3.57248
257 - 0 - 3.59284
258 - 0 - 3.60025
259 - 0 - 3.65562
260 - 0 - 3.67826
261 - 0 - 3.69607
262 - 0 - 3.70378
263 - 0 - 3.74695
264 - 0 - 3.77606
265 - 0 - 3.83531
266 - 0 - 3.89068
267 - 0 - 4.04078
268 - 0 - 4.17265
269 - 0 - 4.24156
270 - 0 - 4.30414
271 - 0 - 4.38707
272 - 0 - 4.45963
273 - 0 - 4.58381
274 - 0 - 4.61399
275 - 0 - 4.67332
276 - 0 - 4.69494
277 - 0 - 4.71395
278 - 0 - 4.71784
279 - 0 - 4.78987
280 - 0 - 4.81157
281 - 0 - 4.84482
282 - 0 - 4.89175
283 - 0 - 4.89778
284 - 0 - 4.93584
285 - 0 - 4.963
286 - 0 - 4.99132
287 - 0 - 5.1469
288 - 0 - 5.2292
289 - 0 - 5.25386
290 - 0 - 5.3935
291 - 0 - 5.80072
292 - 0 - 6.18485
293 - 0 - 6.57529
294 - 0 - 6.62419
295 - 0 - 6.65249
296 - 0 - 6.66039
297 - 0 - 6.78595
298 - 0 - 6.82158
299 - 0 - 6.87636
300 - 0 - 7.01237
301 - 0 - 7.10905
302 - 0 - 7.1128
303 - 0 - 23.53065
304 - 0 - 23.71254
305 - 0 - 23.73646
306 - 0 - 23.79685
307 - 0 - 23.90487
308 - 0 - 24.10583
309 - 0 - 35.37894
310 - 0 - 35.48264
311 - 0 - 49.78208
312 - 0 - 49.86218
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.18271  
2 C -0.03532  
3 C -0.25525  
4 C 0.34093  
5 C -0.25525  
6 C -0.03532  
7 H 0.26135  
8 H 0.24438  
9 N -0.62188  
10 H 0.42503  
11 H 0.42503  
12 H 0.24438  
13 H 0.26135  
14 N 0.51964  
15 O -0.31885  
16 O -0.31885  
17 H 0.30133  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.998969782 - -10.295337503
2 C1 Val(2S) 0.998235858 - -0.442810236
3 C1 Ryd(3S) 0.001886775 - 0.970963373
4 C1 Ryd(4S) 0.000280280 - 1.289719227
5 C1 Ryd(5S) 0.000005971 - 22.206545484
6 C1 Val(2p) 1.084166180 - -0.323067231
7 C1 Ryd(4p) 0.000884229 - 0.482144012
8 C1 Ryd(3p) 0.000212733 - 0.361471796
9 C1 Ryd(5p) 0.000110806 - 2.781306465
10 C1 Val(2p) 0.990400510 - -0.309593660
11 C1 Ryd(4p) 0.005042937 - 0.618397777
12 C1 Ryd(3p) 0.000313794 - 0.556321832
13 C1 Ryd(5p) 0.000076496 - 2.883060477
14 C1 Val(2p) 1.086926801 - -0.313399052
15 C1 Ryd(4p) 0.006972773 - 0.718007255
16 C1 Ryd(3p) 0.000446890 - 0.445206129
17 C1 Ryd(5p) 0.000175348 - 2.808155118
18 C1 Ryd(3d) 0.002218100 - 1.298927835
19 C1 Ryd(4d) 0.000178057 - 3.284829211
20 C1 Ryd(3d) 0.000537501 - 1.241717702
21 C1 Ryd(4d) 0.000109341 - 3.024635278
22 C1 Ryd(3d) 0.001123670 - 1.611010600
23 C1 Ryd(4d) 0.000307733 - 3.409826250
24 C1 Ryd(3d) 0.000856540 - 1.328441299
25 C1 Ryd(4d) 0.000179056 - 3.122627203
26 C1 Ryd(3d) 0.001567522 - 1.701944454
27 C1 Ryd(4d) 0.000521065 - 3.246033059
28 C2 Cor(1S) 1.999103026 - -10.252445122
29 C2 Val(2S) 0.970946709 - -0.393863193
30 C2 Ryd(3S) 0.001633639 - 0.893482729
31 C2 Ryd(4S) 0.000210028 - 1.351444174
32 C2 Ryd(5S) 0.000014467 - 21.126990047
33 C2 Val(2p) 0.832726697 - -0.311456959
34 C2 Ryd(4p) 0.002056167 - 0.363995762
35 C2 Ryd(3p) 0.000243186 - 0.336798733
36 C2 Ryd(5p) 0.000031348 - 2.555401973
37 C2 Val(2p) 1.086946264 - -0.254854996
38 C2 Ryd(4p) 0.004466381 - 0.760849994
39 C2 Ryd(3p) 0.000383503 - 0.407415484
40 C2 Ryd(5p) 0.000138753 - 3.348879351
41 C2 Val(2p) 1.124443055 - -0.259079776
42 C2 Ryd(4p) 0.005790886 - 0.791754559
43 C2 Ryd(3p) 0.000378196 - 0.287111765
44 C2 Ryd(5p) 0.000095476 - 3.255225022
45 C2 Ryd(3d) 0.000790357 - 1.133002800
46 C2 Ryd(4d) 0.000125619 - 3.017427963
47 C2 Ryd(3d) 0.000280388 - 1.114879639
48 C2 Ryd(4d) 0.000106053 - 2.971640887
49 C2 Ryd(3d) 0.000712317 - 1.667044656
50 C2 Ryd(4d) 0.000608038 - 3.461795317
51 C2 Ryd(3d) 0.001411998 - 1.857912140
52 C2 Ryd(4d) 0.000175596 - 3.277995727
53 C2 Ryd(3d) 0.001236737 - 1.560805744
54 C2 Ryd(4d) 0.000264685 - 3.372648075
55 C3 Cor(1S) 1.998992087 - -10.239202529
56 C3 Val(2S) 0.954789166 - -0.379379900
57 C3 Ryd(3S) 0.001819088 - 0.917734495
58 C3 Ryd(4S) 0.000108909 - 1.623359932
59 C3 Ryd(5S) 0.000015248 - 20.613590842
60 C3 Val(2p) 1.032867429 - -0.320066453
61 C3 Ryd(4p) 0.000573219 - 0.379410590
62 C3 Ryd(3p) 0.000222258 - 0.151977051
63 C3 Ryd(5p) 0.000045318 - 2.577874087
64 C3 Val(2p) 1.124154958 - -0.278975705
65 C3 Ryd(4p) 0.005546229 - 0.889157977
66 C3 Ryd(3p) 0.000364781 - 0.329168615
67 C3 Ryd(5p) 0.000151031 - 3.181149071
68 C3 Val(2p) 1.124373445 - -0.268136162
69 C3 Ryd(4p) 0.005086503 - 0.890487894
70 C3 Ryd(3p) 0.000272457 - 0.293335160
71 C3 Ryd(5p) 0.000096936 - 3.143513719
72 C3 Ryd(3d) 0.000558547 - 1.105554987
73 C3 Ryd(4d) 0.000086631 - 2.949852024
74 C3 Ryd(3d) 0.000515466 - 1.049109398
75 C3 Ryd(4d) 0.000041998 - 2.902361338
76 C3 Ryd(3d) 0.000968514 - 1.806293399
77 C3 Ryd(4d) 0.000751564 - 3.461199230
78 C3 Ryd(3d) 0.001330594 - 1.829490158
79 C3 Ryd(4d) 0.000123574 - 3.273137531
80 C3 Ryd(3d) 0.001118793 - 1.623722849
81 C3 Ryd(4d) 0.000273816 - 3.344818067
82 C4 Cor(1S) 1.999155805 - -10.331821956
83 C4 Val(2S) 0.862871391 - -0.375221668
84 C4 Ryd(3S) 0.001745085 - 0.849507077
85 C4 Ryd(4S) 0.000128196 - 6.435947590
86 C4 Ryd(5S) 0.000013820 - 15.290391143
87 C4 Val(2p) 0.777537361 - -0.336181593
88 C4 Ryd(4p) 0.000103075 - 0.430324224
89 C4 Ryd(3p) 0.000314690 - 0.429435214
90 C4 Ryd(5p) 0.000060003 - 2.210357879
91 C4 Val(2p) 0.902793024 - -0.259933867
92 C4 Ryd(4p) 0.007701341 - 0.867705020
93 C4 Ryd(3p) 0.000335237 - 0.662865735
94 C4 Ryd(5p) 0.000068974 - 2.751460074
95 C4 Val(2p) 1.094012746 - -0.287498609
96 C4 Ryd(4p) 0.004471801 - 1.179888080
97 C4 Ryd(3p) 0.000496075 - 0.441229776
98 C4 Ryd(5p) 0.000092915 - 2.503086370
99 C4 Ryd(3d) 0.001305322 - 1.120986513
100 C4 Ryd(4d) 0.000240666 - 2.981230876
101 C4 Ryd(3d) 0.000383592 - 1.114967942
102 C4 Ryd(4d) 0.000107124 - 3.024790554
103 C4 Ryd(3d) 0.000652348 - 1.912722702
104 C4 Ryd(4d) 0.001280000 - 3.496433852
105 C4 Ryd(3d) 0.000787727 - 1.464597029
106 C4 Ryd(4d) 0.000356048 - 3.397904513
107 C4 Ryd(3d) 0.001176981 - 1.981924723
108 C4 Ryd(4d) 0.000877102 - 3.352434209
109 C5 Cor(1S) 1.998992087 - -10.239202529
110 C5 Val(2S) 0.954789166 - -0.379379900
111 C5 Ryd(3S) 0.001819088 - 0.917734493
112 C5 Ryd(4S) 0.000108909 - 1.623359869
113 C5 Ryd(5S) 0.000015248 - 20.613590907
114 C5 Val(2p) 1.032867429 - -0.320066453
115 C5 Ryd(4p) 0.000573219 - 0.379410590
116 C5 Ryd(3p) 0.000222258 - 0.151977051
117 C5 Ryd(5p) 0.000045318 - 2.577874087
118 C5 Val(2p) 1.124154958 - -0.278975705
119 C5 Ryd(4p) 0.005546229 - 0.889157977
120 C5 Ryd(3p) 0.000364781 - 0.329168615
121 C5 Ryd(5p) 0.000151031 - 3.181149070
122 C5 Val(2p) 1.124373445 - -0.268136162
123 C5 Ryd(4p) 0.005086503 - 0.890487894
124 C5 Ryd(3p) 0.000272457 - 0.293335160
125 C5 Ryd(5p) 0.000096936 - 3.143513718
126 C5 Ryd(3d) 0.000558547 - 1.105554987
127 C5 Ryd(4d) 0.000086631 - 2.949852024
128 C5 Ryd(3d) 0.000515466 - 1.049109398
129 C5 Ryd(4d) 0.000041998 - 2.902361338
130 C5 Ryd(3d) 0.000968514 - 1.806293399
131 C5 Ryd(4d) 0.000751564 - 3.461199230
132 C5 Ryd(3d) 0.001330594 - 1.829490158
133 C5 Ryd(4d) 0.000123574 - 3.273137531
134 C5 Ryd(3d) 0.001118793 - 1.623722849
135 C5 Ryd(4d) 0.000273816 - 3.344818067
136 C6 Cor(1S) 1.999103026 - -10.252445122
137 C6 Val(2S) 0.970946709 - -0.393863193
138 C6 Ryd(3S) 0.001633639 - 0.893482731
139 C6 Ryd(4S) 0.000210028 - 1.351443937
140 C6 Ryd(5S) 0.000014467 - 21.126990281
141 C6 Val(2p) 0.832726697 - -0.311456959
142 C6 Ryd(4p) 0.002056167 - 0.363995762
143 C6 Ryd(3p) 0.000243186 - 0.336798731
144 C6 Ryd(5p) 0.000031348 - 2.555401975
145 C6 Val(2p) 1.086946264 - -0.254854996
146 C6 Ryd(4p) 0.004466381 - 0.760849994
147 C6 Ryd(3p) 0.000383503 - 0.407415482
148 C6 Ryd(5p) 0.000138753 - 3.348879353
149 C6 Val(2p) 1.124443055 - -0.259079776
150 C6 Ryd(4p) 0.005790886 - 0.791754559
151 C6 Ryd(3p) 0.000378196 - 0.287111764
152 C6 Ryd(5p) 0.000095476 - 3.255225023
153 C6 Ryd(3d) 0.000790357 - 1.133002800
154 C6 Ryd(4d) 0.000125619 - 3.017427963
155 C6 Ryd(3d) 0.000280388 - 1.114879639
156 C6 Ryd(4d) 0.000106053 - 2.971640887
157 C6 Ryd(3d) 0.000712317 - 1.667044656
158 C6 Ryd(4d) 0.000608038 - 3.461795317
159 C6 Ryd(3d) 0.001411998 - 1.857912140
160 C6 Ryd(4d) 0.000175596 - 3.277995727
161 C6 Ryd(3d) 0.001236737 - 1.560805744
162 C6 Ryd(4d) 0.000264685 - 3.372648075
163 H7 Val(1S) 0.737002118 - -0.114227838
164 H7 Ryd(2S) 0.000856447 - 1.113808304
165 H7 Ryd(3S) 0.000141550 - 1.540827549
166 H7 Ryd(2p) 0.000175311 - 1.787300000
167 H7 Ryd(2p) 0.000126750 - 2.488850444
168 H7 Ryd(2p) 0.000346402 - 2.642334074
169 H8 Val(1S) 0.754071184 - -0.139782588
170 H8 Ryd(2S) 0.000712324 - 1.110203457
171 H8 Ryd(3S) 0.000126006 - 1.553757323
172 H8 Ryd(2p) 0.000222571 - 1.763277705
173 H8 Ryd(2p) 0.000122801 - 2.497695141
174 H8 Ryd(2p) 0.000361488 - 2.624700647
175 N9 Cor(1S) 1.999324310 - -14.396924067
176 N9 Val(2S) 1.290944724 - -0.784571350
177 N9 Ryd(4S) 0.000330240 - 0.976643999
178 N9 Ryd(3S) 0.000046450 - 0.964138591
179 N9 Ryd(5S) 0.000000889 - 35.128382984
180 N9 Val(2p) 1.555349284 - -0.480056964
181 N9 Ryd(3p) 0.002543619 - 0.247773676
182 N9 Ryd(4p) 0.000039492 - 0.440897559
183 N9 Ryd(5p) 0.000015367 - 3.611441145
184 N9 Val(2p) 1.339654888 - -0.478301562
185 N9 Ryd(3p) 0.001661637 - 0.363137166
186 N9 Ryd(4p) 0.000278936 - 0.434357798
187 N9 Ryd(5p) 0.000089046 - 4.513350058
188 N9 Val(2p) 1.420884511 - -0.459252935
189 N9 Ryd(4p) 0.002793332 - 0.861201966
190 N9 Ryd(3p) 0.000085285 - 0.475333275
191 N9 Ryd(5p) 0.000047244 - 4.396168051
192 N9 Ryd(3d) 0.000786836 - 1.192328495
193 N9 Ryd(4d) 0.000019774 - 4.535375747
194 N9 Ryd(3d) 0.000138711 - 0.954123323
195 N9 Ryd(4d) 0.000017248 - 4.312247858
196 N9 Ryd(3d) 0.001207088 - 1.546554006
197 N9 Ryd(4d) 0.000205193 - 4.831897660
198 N9 Ryd(3d) 0.002471225 - 1.548176864
199 N9 Ryd(4d) 0.000021727 - 4.664617403
200 N9 Ryd(3d) 0.002906304 - 1.436362557
201 N9 Ryd(4d) 0.000013577 - 4.698178897
202 H10 Val(1S) 0.573095699 - -0.121180173
203 H10 Ryd(2S) 0.000723544 - 1.286278292
204 H10 Ryd(3S) 0.000177427 - 1.414239409
205 H10 Ryd(2p) 0.000524177 - 1.690189010
206 H10 Ryd(2p) 0.000174288 - 2.283481375
207 H10 Ryd(2p) 0.000274723 - 2.584791919
208 H11 Val(1S) 0.573095699 - -0.121180173
209 H11 Ryd(2S) 0.000723544 - 1.286278293
210 H11 Ryd(3S) 0.000177427 - 1.414239409
211 H11 Ryd(2p) 0.000524177 - 1.690189010
212 H11 Ryd(2p) 0.000174288 - 2.283481375
213 H11 Ryd(2p) 0.000274723 - 2.584791919
214 H12 Val(1S) 0.754071184 - -0.139782588
215 H12 Ryd(2S) 0.000712324 - 1.110203456
216 H12 Ryd(3S) 0.000126006 - 1.553757324
217 H12 Ryd(2p) 0.000222571 - 1.763277705
218 H12 Ryd(2p) 0.000122801 - 2.497695141
219 H12 Ryd(2p) 0.000361488 - 2.624700647
220 H13 Val(1S) 0.737002118 - -0.114227838
221 H13 Ryd(2S) 0.000856447 - 1.113808304
222 H13 Ryd(3S) 0.000141550 - 1.540827549
223 H13 Ryd(2p) 0.000175311 - 1.787300000
224 H13 Ryd(2p) 0.000126750 - 2.488850444
225 H13 Ryd(2p) 0.000346402 - 2.642334074
226 N14 Cor(1S) 1.999565255 - -14.575307320
227 N14 Val(2S) 1.094879687 - -0.694666211
228 N14 Ryd(4S) 0.007142807 - 0.977786495
229 N14 Ryd(3S) 0.000384882 - 0.816335282
230 N14 Ryd(5S) 0.000011703 - 34.921627273
231 N14 Val(2p) 1.161439217 - -0.471247188
232 N14 Ryd(4p) 0.005519794 - 0.650277023
233 N14 Ryd(3p) 0.000899299 - 0.427294299
234 N14 Ryd(5p) 0.000042783 - 3.680863257
235 N14 Val(2p) 1.168213048 - -0.466428374
236 N14 Ryd(4p) 0.007321308 - 0.681497658
237 N14 Ryd(3p) 0.001079598 - 0.500606483
238 N14 Ryd(5p) 0.000030453 - 3.775391490
239 N14 Val(2p) 0.998949067 - -0.421415028
240 N14 Ryd(4p) 0.019414447 - 0.837952549
241 N14 Ryd(3p) 0.000188955 - 0.376607760
242 N14 Ryd(5p) 0.000039954 - 4.439276047
243 N14 Ryd(3d) 0.000663151 - 1.709943900
244 N14 Ryd(4d) 0.000108835 - 4.415320365
245 N14 Ryd(3d) 0.004392328 - 2.015797189
246 N14 Ryd(4d) 0.000063484 - 4.437626303
247 N14 Ryd(3d) 0.004793189 - 2.102895386
248 N14 Ryd(4d) 0.000089728 - 4.507813020
249 N14 Ryd(3d) 0.000523431 - 1.685925222
250 N14 Ryd(4d) 0.000013249 - 4.332701157
251 N14 Ryd(3d) 0.004490032 - 2.363897876
252 N14 Ryd(4d) 0.000103637 - 4.707386126
253 O15 Cor(1S) 1.999779445 - -19.102039841
254 O15 Val(2S) 1.742121567 - -1.063695074
255 O15 Ryd(3S) 0.001598459 - 1.149405848
256 O15 Ryd(4S) 0.000190486 - 1.804398973
257 O15 Ryd(5S) 0.000000194 - 49.204995554
258 O15 Val(2p) 1.545129712 - -0.442687217
259 O15 Ryd(3p) 0.002083278 - 0.533807644
260 O15 Ryd(4p) 0.000123780 - 0.792845601
261 O15 Ryd(5p) 0.000008366 - 4.809072369
262 O15 Val(2p) 1.618914086 - -0.444168159
263 O15 Ryd(3p) 0.002141623 - 0.592560754
264 O15 Ryd(4p) 0.000148760 - 0.808048124
265 O15 Ryd(5p) 0.000014315 - 4.857547080
266 O15 Val(2p) 1.389699413 - -0.430465360
267 O15 Ryd(3p) 0.001945851 - 0.584717184
268 O15 Ryd(4p) 0.000134813 - 0.825413409
269 O15 Ryd(5p) 0.000069702 - 5.110518608
270 O15 Ryd(3d) 0.001113158 - 1.558213742
271 O15 Ryd(4d) 0.000007841 - 6.596188042
272 O15 Ryd(3d) 0.003460905 - 1.770964879
273 O15 Ryd(4d) 0.000028197 - 6.744081830
274 O15 Ryd(3d) 0.003620344 - 1.836998203
275 O15 Ryd(4d) 0.000028062 - 6.782744533
276 O15 Ryd(3d) 0.001397388 - 1.517377857
277 O15 Ryd(4d) 0.000016396 - 6.567123259
278 O15 Ryd(3d) 0.005027443 - 1.994226478
279 O15 Ryd(4d) 0.000048488 - 6.884303823
280 O16 Cor(1S) 1.999779445 - -19.102039841
281 O16 Val(2S) 1.742121567 - -1.063695074
282 O16 Ryd(3S) 0.001598459 - 1.149405848
283 O16 Ryd(4S) 0.000190486 - 1.804398972
284 O16 Ryd(5S) 0.000000194 - 49.204995555
285 O16 Val(2p) 1.545129712 - -0.442687217
286 O16 Ryd(3p) 0.002083278 - 0.533807644
287 O16 Ryd(4p) 0.000123780 - 0.792845601
288 O16 Ryd(5p) 0.000008366 - 4.809072369
289 O16 Val(2p) 1.618914086 - -0.444168159
290 O16 Ryd(3p) 0.002141623 - 0.592560754
291 O16 Ryd(4p) 0.000148760 - 0.808048124
292 O16 Ryd(5p) 0.000014315 - 4.857547080
293 O16 Val(2p) 1.389699413 - -0.430465360
294 O16 Ryd(3p) 0.001945851 - 0.584717184
295 O16 Ryd(4p) 0.000134813 - 0.825413409
296 O16 Ryd(5p) 0.000069702 - 5.110518607
297 O16 Ryd(3d) 0.001113158 - 1.558213742
298 O16 Ryd(4d) 0.000007841 - 6.596188042
299 O16 Ryd(3d) 0.003460905 - 1.770964879
300 O16 Ryd(4d) 0.000028197 - 6.744081830
301 O16 Ryd(3d) 0.003620344 - 1.836998203
302 O16 Ryd(4d) 0.000028062 - 6.782744533
303 O16 Ryd(3d) 0.001397388 - 1.517377857
304 O16 Ryd(4d) 0.000016396 - 6.567123259
305 O16 Ryd(3d) 0.005027443 - 1.994226478
306 O16 Ryd(4d) 0.000048488 - 6.884303823
307 H17 Val(1S) 0.696959161 - -0.157868323
308 H17 Ryd(2S) 0.001027520 - 0.670048083
309 H17 Ryd(3S) 0.000062219 - 1.871400346
310 H17 Ryd(2p) 0.000339174 - 2.595621490
311 H17 Ryd(2p) 0.000140375 - 2.242886924
312 H17 Ryd(2p) 0.000146072 - 2.093639248

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.82%)p2.24(69.09%)d0.00(0.09%) 1.037282759 - -0.336823531
2 BD(1)C2(C1) 2s(31.93%)p2.13(67.95%)d0.00(0.13%) 0.959318783 - -0.297656596
3 BD(1)C1(C6) 1s(30.82%)p2.24(69.09%)d0.00(0.09%) 1.037282759 - -0.336823531
4 BD(1)C6(C1) 6s(31.93%)p2.13(67.95%)d0.00(0.13%) 0.959318783 - -0.297656596
5 BD(1)C1(N14) 1s(17.78%)p4.61(82.05%)d0.01(0.17%) 0.858751195 - -0.332264993
6 BD(1)N14(C1) 14s(31.23%)p2.20(68.72%)d0.00(0.05%) 1.274530675 - -0.580993682
7 BD(1)C1(H17) 1s(20.62%)p3.84(79.27%)d0.01(0.11%) 1.232296739 - -0.366105414
8 BD(1)H17(C1) 17s(99.96%)p0.00(0.04%) 0.697253418 - -0.155978176
9 BD(1)C2(C3) 2s(38.08%)p1.62(61.80%)d0.00(0.12%) 0.981399496 - -0.250360683
10 BD(1)C3(C2) 3s(38.06%)p1.62(61.83%)d0.00(0.11%) 1.011086036 - -0.265932194
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.90%)d0.00(0.10%) 0.833470360 - -0.310591447
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.033932161 - -0.320175218
13 BD(1)C2(H13) 2s(29.84%)p2.35(70.11%)d0.00(0.05%) 1.248343314 - -0.343672728
14 BD(1)H13(C2) 13s(99.95%)p0.00(0.05%) 0.737371464 - -0.111536773
15 BD(1)C3(C4) 3s(31.96%)p2.12(67.88%)d0.00(0.16%) 0.964618098 - -0.291663003
16 BD(1)C4(C3) 4s(35.01%)p1.85(64.94%)d0.00(0.04%) 1.033746234 - -0.325789106
17 BD(1)C3(H12) 3s(29.84%)p2.35(70.12%)d0.00(0.04%) 1.234926915 - -0.350404534
18 BD(1)H12(C3) 12s(99.95%)p0.00(0.05%) 0.754443555 - -0.137224940
19 BD(1)C4(C5) 4s(35.01%)p1.85(64.94%)d0.00(0.04%) 1.033746234 - -0.325789106
20 BD(1)C5(C4) 5s(31.96%)p2.12(67.88%)d0.00(0.16%) 0.964618098 - -0.291663003
21 BD(1)C4(N9) 4s(29.73%)p2.36(70.18%)d0.00(0.09%) 0.797573666 - -0.260173576
22 BD(1)N9(C4) 9s(41.96%)p1.38(57.83%)d0.01(0.21%) 1.210466713 - -0.550192971
23 BD(2)C4(N9) 4s(0.01%)p1.00(99.84%)d0.00(0.15%) 0.777143356 - -0.332350240
24 BD(2)N9(C4) 9s(0.01%)p1.00(99.94%)d0.00(0.05%) 1.556396832 - -0.480252603
25 BD(1)C5(C6) 5s(38.06%)p1.62(61.83%)d0.00(0.11%) 1.011086036 - -0.265932194
26 BD(1)C6(C5) 6s(38.08%)p1.62(61.80%)d0.00(0.12%) 0.981399496 - -0.250360683
27 BD(2)C5(C6) 5s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.033932161 - -0.320175218
28 BD(2)C6(C5) 6s(0.00%)p1.00(99.90%)d0.00(0.10%) 0.833470360 - -0.310591447
29 BD(1)C5(H8) 5s(29.84%)p2.35(70.12%)d0.00(0.04%) 1.234926915 - -0.350404534
30 BD(1)H8(C5) 8s(99.95%)p0.00(0.05%) 0.754443555 - -0.137224940
31 BD(1)C6(H7) 6s(29.84%)p2.35(70.11%)d0.00(0.05%) 1.248343314 - -0.343672728
32 BD(1)H7(C6) 7s(99.95%)p0.00(0.05%) 0.737371464 - -0.111536773
33 BD(1)N9(H10) 9s(28.92%)p2.45(70.96%)d0.00(0.13%) 1.424678726 - -0.579902340
34 BD(1)H10(N9) 10s(99.96%)p0.00(0.04%) 0.573347980 - -0.116338798
35 BD(1)N9(H11) 9s(28.92%)p2.45(70.96%)d0.00(0.13%) 1.424678726 - -0.579902340
36 BD(1)H11(N9) 11s(99.96%)p0.00(0.04%) 0.573347980 - -0.116338798
37 BD(1)N14(O15) 14s(31.32%)p2.19(68.58%)d0.00(0.10%) 1.010844612 - -0.485797936
38 BD(1)O15(N14) 15s(24.08%)p3.13(75.47%)d0.02(0.45%) 1.066601423 - -0.504491677
39 BD(2)N14(O15) 14s(3.25%)p29.74(96.54%)d0.07(0.22%) 1.145857449 - -0.480772192
40 BD(2)O15(N14) 15s(1.29%)p76.40(98.37%)d0.26(0.34%) 1.402557176 - -0.443833825
41 BD(1)N14(O16) 14s(34.15%)p1.92(65.74%)d0.00(0.11%) 1.004374992 - -0.489195643
42 BD(1)O16(N14) 16s(23.90%)p3.17(75.65%)d0.02(0.45%) 1.069160083 - -0.504011907
43 CR(1)C1 s(100.00%)p0.00(0.00%) 1.998973753 - -10.295408387
44 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999103707 - -10.252625551
45 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998993024 - -10.239434021
46 CR(1)C4 s(100.00%) 1.999155461 - -10.331852396
47 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998993024 - -10.239434021
48 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999103707 - -10.252625551
49 CR(1)N9 s(100.00%)p0.00(0.00%) 1.999324740 - -14.397556773
50 CR(1)N14 s(100.00%)p0.00(0.00%) 1.999565952 - -14.574943885
51 CR(1)O15 s(100.00%)p0.00(0.00%) 1.999778187 - -19.103144779
52 CR(1)O16 s(100.00%)p0.00(0.00%) 1.999778182 - -19.103143020
53 LP(1)O15 s(74.53%)p0.34(25.43%)d0.00(0.04%) 1.977594677 - -0.964650670
54 LP(2)O15 s(0.13%)p99.99(99.65%)d1.79(0.23%) 1.865676653 - -0.457147043
55 LP(1)O16 s(74.54%)p0.34(25.42%)d0.00(0.04%) 1.977594780 - -0.964687822
56 LP(2)O16 s(0.13%)p99.99(99.65%)d1.78(0.23%) 1.865676730 - -0.457148523
57 LP(3)O16 s(1.46%)p67.39(98.22%)d0.22(0.32%) 1.400309642 - -0.445507867
58 RY*(1)C1 s(0.00%)p1.00(96.85%)d0.03(3.15%) 0.006838643 - 0.768165766
59 RY*(2)C1 s(0.33%)p99.99(91.83%)d23.44(7.83%) 0.005149118 - 0.837477503
60 RY*(3)C1 s(60.40%)p0.39(23.70%)d0.26(15.91%) 0.001803437 - 1.288301744
61 RY*(4)C1 s(5.27%)p8.61(45.33%)d9.38(49.40%) 0.001093541 - 0.785368312
62 RY*(5)C1 s(8.96%)p2.63(23.55%)d7.54(67.50%) 0.000754125 - 1.029295731
63 RY*(6)C1 s(0.00%)p1.00(16.00%)d5.25(84.00%) 0.000584090 - 1.376442740
64 RY*(7)C1 s(0.00%)p1.00(54.80%)d0.82(45.20%) 0.000507231 - 1.135845153
65 RY*(8)C1 s(9.12%)p1.35(12.32%)d8.61(78.55%) 0.000398684 - 1.684966441
66 RY*(9)C1 s(0.00%)p1.00(35.09%)d1.85(64.91%) 0.000352733 - 2.758380921
67 RY*(10)C1 s(22.12%)p0.55(12.11%)d2.97(65.76%) 0.000242065 - 2.044166822
68 RY*(11)C1 s(21.77%)p2.82(61.48%)d0.77(16.74%) 0.000104927 - 0.819647303
69 RY*(12)C1 s(8.14%)p7.84(63.79%)d3.45(28.07%) 0.000110784 - 2.010276145
70 RY*(13)C1 s(0.00%)p1.00(22.43%)d3.46(77.57%) 0.000088164 - 2.624314856
71 RY*(14)C1 s(15.18%)p2.30(34.94%)d3.29(49.88%) 0.000033808 - 3.671759023
72 RY*(15)C1 s(0.00%)p1.00(49.95%)d1.00(50.05%) 0.000020743 - 1.641755942
73 RY*(16)C1 s(0.00%)p1.00(24.96%)d3.01(75.04%) 0.000012170 - 2.946077195
74 RY*(17)C1 s(25.11%)p1.69(42.51%)d1.29(32.38%) 0.000007938 - 1.143782804
75 RY*(18)C1 s(13.63%)p3.15(42.87%)d3.19(43.50%) 0.000001585 - 2.075111777
76 RY*(19)C1 s(10.66%)p7.99(85.21%)d0.39(4.14%) 0.000007702 - 1.934382329
77 RY*(20)C1 s(0.73%)p5.90(4.29%)d99.99(94.99%) 0.000004644 - 3.339236430
78 RY*(21)C1 s(96.86%)p0.01(0.84%)d0.02(2.30%) 0.000001451 - 20.910259140
79 RY*(22)C1 s(1.68%)p33.14(55.64%)d25.43(42.68%) 0.000001960 - 2.549495932
80 RY*(1)C2 s(0.30%)p99.99(91.02%)d29.05(8.68%) 0.005358416 - 1.025911126
81 RY*(2)C2 s(0.73%)p99.99(96.49%)d3.84(2.79%) 0.003665960 - 0.693342987
82 RY*(3)C2 s(30.72%)p2.14(65.72%)d0.12(3.56%) 0.001982764 - 0.736424588
83 RY*(4)C2 s(17.99%)p2.38(42.78%)d2.18(39.22%) 0.000748068 - 1.300487850
84 RY*(5)C2 s(4.25%)p4.06(17.23%)d18.48(78.52%) 0.000509838 - 1.155664375
85 RY*(6)C2 s(21.94%)p1.47(32.24%)d2.09(45.82%) 0.000378654 - 1.425913438
86 RY*(7)C2 s(31.27%)p0.45(14.11%)d1.75(54.62%) 0.000257676 - 2.562847503
87 RY*(8)C2 s(13.53%)p1.03(13.99%)d5.36(72.48%) 0.000231092 - 1.355033550
88 RY*(9)C2 s(18.33%)p2.85(52.33%)d1.60(29.34%) 0.000149130 - 1.636143655
89 RY*(10)C2 s(11.89%)p1.98(23.57%)d5.43(64.54%) 0.000089992 - 2.159279244
90 RY*(11)C2 s(12.33%)p4.64(57.18%)d2.47(30.49%) 0.000097594 - 1.744411377
91 RY*(12)C2 s(7.36%)p3.85(28.37%)d8.73(64.26%) 0.000062862 - 2.293104440
92 RY*(13)C2 s(1.36%)p19.22(26.08%)d53.47(72.56%) 0.000044646 - 1.880464918
93 RY*(14)C2 s(3.24%)p9.33(30.25%)d20.52(66.51%) 0.000047346 - 1.888439539
94 RY*(15)C2 s(0.06%)p99.99(96.18%)d64.38(3.76%) 0.000008159 - 2.696069805
95 RY*(16)C2 s(9.81%)p4.34(42.56%)d4.85(47.63%) 0.000011105 - 1.776418472
96 RY*(17)C2 s(5.15%)p7.50(38.60%)d10.93(56.25%) 0.000015280 - 1.930728136
97 RY*(18)C2 s(16.81%)p2.41(40.46%)d2.54(42.73%) 0.000011539 - 2.678505415
98 RY*(19)C2 s(0.25%)p8.74(2.18%)d99.99(97.57%) 0.000000597 - 3.101900514
99 RY*(20)C2 s(1.25%)p0.52(0.64%)d78.66(98.11%) 0.000001656 - 3.284314379
100 RY*(21)C2 s(90.77%)p0.07(6.47%)d0.03(2.76%) 0.000001640 - 19.110689701
101 RY*(22)C2 s(0.82%)p99.99(81.79%)d21.30(17.39%) 0.000009895 - 2.461614486
102 RY*(1)C3 s(1.16%)p76.86(88.85%)d8.64(9.99%) 0.005890693 - 1.083617213
103 RY*(2)C3 s(0.33%)p99.99(98.06%)d4.80(1.60%) 0.002761341 - 1.042377773
104 RY*(3)C3 s(64.67%)p0.13(8.26%)d0.42(27.07%) 0.000921770 - 1.576373361
105 RY*(4)C3 s(0.61%)p99.99(76.60%)d37.23(22.79%) 0.000533791 - 0.658247054
106 RY*(5)C3 s(5.31%)p8.49(45.11%)d9.33(49.58%) 0.000419161 - 1.287674539
107 RY*(6)C3 s(0.89%)p22.81(20.27%)d88.69(78.84%) 0.000344749 - 0.629460517
108 RY*(7)C3 s(4.18%)p11.31(47.22%)d11.64(48.60%) 0.000218363 - 1.618273963
109 RY*(8)C3 s(38.38%)p0.55(21.02%)d1.06(40.59%) 0.000191552 - 1.148437056
110 RY*(9)C3 s(10.03%)p0.86(8.66%)d8.10(81.30%) 0.000125523 - 1.439917687
111 RY*(10)C3 s(27.44%)p1.63(44.66%)d1.02(27.91%) 0.000090507 - 2.737444590
112 RY*(11)C3 s(7.00%)p2.57(18.02%)d10.71(74.98%) 0.000061139 - 2.702099056
113 RY*(12)C3 s(3.98%)p5.40(21.50%)d18.70(74.51%) 0.000042354 - 2.266749268
114 RY*(13)C3 s(10.92%)p5.63(61.54%)d2.52(27.54%) 0.000035522 - 1.664875714
115 RY*(14)C3 s(27.00%)p2.01(54.30%)d0.69(18.70%) 0.000024929 - 5.000569461
116 RY*(15)C3 s(4.75%)p3.99(18.96%)d16.06(76.29%) 0.000004104 - 1.877392986
117 RY*(16)C3 s(0.60%)p6.75(4.07%)d99.99(95.33%) 0.000002220 - 2.786601254
118 RY*(17)C3 s(76.82%)p0.23(17.91%)d0.07(5.27%) 0.000001877 - 17.181291246
119 RY*(18)C3 s(0.06%)p99.99(80.80%)d99.99(19.14%) 0.000001405 - 0.284161759
120 RY*(19)C3 s(4.33%)p13.90(60.17%)d8.20(35.50%) 0.000007800 - 2.406536935
121 RY*(20)C3 s(4.88%)p0.64(3.12%)d18.86(92.00%) 0.000003397 - 3.196918305
122 RY*(21)C3 s(1.52%)p60.03(91.33%)d4.70(7.15%) 0.000001892 - 2.703764633
123 RY*(22)C3 s(5.25%)p1.87(9.81%)d16.19(84.94%) 0.000008235 - 3.025362262
124 RY*(1)C4 s(0.31%)p99.99(93.21%)d20.56(6.48%) 0.005296411 - 0.958121540
125 RY*(2)C4 s(0.00%)p1.00(86.65%)d0.15(13.35%) 0.005046076 - 1.297798129
126 RY*(3)C4 s(0.20%)p19.37(3.88%)d99.99(95.92%) 0.002328084 - 1.674103832
127 RY*(4)C4 s(25.95%)p0.66(17.03%)d2.20(57.02%) 0.001641296 - 1.770049593
128 RY*(5)C4 s(0.00%)p1.00(37.49%)d1.67(62.51%) 0.001399512 - 2.275197445
129 RY*(6)C4 s(33.63%)p0.07(2.24%)d1.91(64.13%) 0.000911047 - 1.372095625
130 RY*(7)C4 s(0.00%)p1.00(0.30%)d99.99(99.70%) 0.000491888 - 2.012856525
131 RY*(8)C4 s(61.73%)p0.08(5.00%)d0.54(33.27%) 0.000181882 - 2.133597132
132 RY*(9)C4 s(12.19%)p1.79(21.80%)d5.42(66.02%) 0.000121404 - 3.802882578
133 RY*(10)C4 s(0.00%)p1.00(26.22%)d2.81(73.78%) 0.000099470 - 2.257586277
134 RY*(11)C4 s(9.59%)p5.65(54.21%)d3.77(36.19%) 0.000056557 - 2.603509979
135 RY*(12)C4 s(8.58%)p7.25(62.21%)d3.41(29.21%) 0.000045699 - 1.117354921
136 RY*(13)C4 s(0.00%)p1.00(73.51%)d0.36(26.49%) 0.000030861 - 2.753022348
137 RY*(14)C4 s(0.00%)p1.00(75.66%)d0.32(24.34%) 0.000016939 - 0.957698983
138 RY*(15)C4 s(32.04%)p1.13(36.27%)d0.99(31.69%) 0.000025209 - 4.493799753
139 RY*(16)C4 s(0.00%)p1.00(0.20%)d99.99(99.80%) 0.000000469 - 2.118169635
140 RY*(17)C4 s(93.72%)p0.03(3.12%)d0.03(3.17%) 0.000003002 - 13.682727943
141 RY*(18)C4 s(0.28%)p99.99(97.87%)d6.56(1.85%) 0.000003913 - 0.522183455
142 RY*(19)C4 s(11.82%)p6.51(76.91%)d0.95(11.27%) 0.000001349 - 2.371674977
143 RY*(20)C4 s(9.78%)p0.06(0.56%)d9.16(89.66%) 0.000000515 - 3.448951933
144 RY*(21)C4 s(0.25%)p99.99(26.54%)d99.99(73.21%) 0.000001480 - 2.049605598
145 RY*(22)C4 s(0.16%)p99.99(99.23%)d3.94(0.62%) 0.000000436 - 2.212499625
146 RY*(1)C5 s(1.16%)p76.86(88.85%)d8.64(9.99%) 0.005890693 - 1.083617213
147 RY*(2)C5 s(0.33%)p99.99(98.06%)d4.80(1.60%) 0.002761341 - 1.042377773
148 RY*(3)C5 s(64.67%)p0.13(8.26%)d0.42(27.07%) 0.000921770 - 1.576373363
149 RY*(4)C5 s(0.61%)p99.99(76.60%)d37.23(22.79%) 0.000533791 - 0.658247053
150 RY*(5)C5 s(5.31%)p8.49(45.11%)d9.33(49.58%) 0.000419161 - 1.287674530
151 RY*(6)C5 s(0.89%)p22.81(20.27%)d88.69(78.84%) 0.000344749 - 0.629460517
152 RY*(7)C5 s(4.18%)p11.31(47.22%)d11.64(48.60%) 0.000218363 - 1.618273961
153 RY*(8)C5 s(38.38%)p0.55(21.02%)d1.06(40.59%) 0.000191552 - 1.148437017
154 RY*(9)C5 s(10.03%)p0.86(8.66%)d8.10(81.30%) 0.000125523 - 1.439917687
155 RY*(10)C5 s(27.44%)p1.63(44.66%)d1.02(27.91%) 0.000090507 - 2.737444389
156 RY*(11)C5 s(7.00%)p2.57(18.02%)d10.71(74.98%) 0.000061139 - 2.702098987
157 RY*(12)C5 s(3.98%)p5.40(21.50%)d18.70(74.51%) 0.000042354 - 2.266749322
158 RY*(13)C5 s(10.92%)p5.63(61.54%)d2.52(27.54%) 0.000035522 - 1.664876073
159 RY*(14)C5 s(27.00%)p2.01(54.30%)d0.69(18.70%) 0.000024929 - 5.000570383
160 RY*(15)C5 s(4.75%)p3.99(18.96%)d16.06(76.29%) 0.000004104 - 1.877393012
161 RY*(16)C5 s(0.60%)p6.75(4.07%)d99.99(95.33%) 0.000002220 - 2.786601262
162 RY*(17)C5 s(76.82%)p0.23(17.91%)d0.07(5.27%) 0.000001877 - 17.181290136
163 RY*(18)C5 s(0.06%)p99.99(80.80%)d99.99(19.14%) 0.000001405 - 0.284161755
164 RY*(19)C5 s(4.33%)p13.90(60.17%)d8.20(35.50%) 0.000007800 - 2.406537217
165 RY*(20)C5 s(4.88%)p0.64(3.12%)d18.86(92.00%) 0.000003397 - 3.196918210
166 RY*(21)C5 s(1.52%)p60.03(91.33%)d4.70(7.15%) 0.000001892 - 2.703764681
167 RY*(22)C5 s(5.25%)p1.87(9.81%)d16.19(84.94%) 0.000008235 - 3.025362095
168 RY*(1)C6 s(0.30%)p99.99(91.02%)d29.05(8.68%) 0.005358416 - 1.025911126
169 RY*(2)C6 s(0.73%)p99.99(96.49%)d3.84(2.79%) 0.003665960 - 0.693342987
170 RY*(3)C6 s(30.72%)p2.14(65.72%)d0.12(3.56%) 0.001982764 - 0.736424586
171 RY*(4)C6 s(17.99%)p2.38(42.78%)d2.18(39.22%) 0.000748068 - 1.300487839
172 RY*(5)C6 s(4.25%)p4.06(17.23%)d18.48(78.52%) 0.000509838 - 1.155664372
173 RY*(6)C6 s(21.94%)p1.47(32.24%)d2.09(45.82%) 0.000378654 - 1.425913430
174 RY*(7)C6 s(31.27%)p0.45(14.11%)d1.75(54.62%) 0.000257676 - 2.562847361
175 RY*(8)C6 s(13.53%)p1.03(13.99%)d5.36(72.48%) 0.000231092 - 1.355033566
176 RY*(9)C6 s(18.33%)p2.85(52.33%)d1.60(29.34%) 0.000149130 - 1.636143617
177 RY*(10)C6 s(11.89%)p1.98(23.57%)d5.43(64.54%) 0.000089992 - 2.159279017
178 RY*(11)C6 s(12.33%)p4.64(57.18%)d2.47(30.49%) 0.000097594 - 1.744411459
179 RY*(12)C6 s(7.36%)p3.85(28.37%)d8.73(64.26%) 0.000062862 - 2.293104406
180 RY*(13)C6 s(1.36%)p19.22(26.08%)d53.47(72.56%) 0.000044646 - 1.880464911
181 RY*(14)C6 s(3.24%)p9.33(30.25%)d20.52(66.51%) 0.000047346 - 1.888439550
182 RY*(15)C6 s(0.06%)p99.99(96.18%)d64.38(3.76%) 0.000008159 - 2.696069804
183 RY*(16)C6 s(9.81%)p4.34(42.56%)d4.85(47.63%) 0.000011105 - 1.776418483
184 RY*(17)C6 s(5.15%)p7.50(38.60%)d10.93(56.25%) 0.000015280 - 1.930727509
185 RY*(18)C6 s(16.81%)p2.41(40.46%)d2.54(42.73%) 0.000011539 - 2.678505578
186 RY*(19)C6 s(0.25%)p8.74(2.18%)d99.99(97.57%) 0.000000597 - 3.101900430
187 RY*(20)C6 s(1.25%)p0.52(0.64%)d78.66(98.11%) 0.000001656 - 3.284314383
188 RY*(21)C6 s(90.77%)p0.07(6.47%)d0.03(2.76%) 0.000001640 - 19.110690628
189 RY*(22)C6 s(0.82%)p99.99(81.79%)d21.30(17.39%) 0.000009895 - 2.461614456
190 RY*(1)H7 s(98.38%)p0.02(1.62%) 0.000871707 - 1.141092010
191 RY*(2)H7 s(82.53%)p0.21(17.47%) 0.000164490 - 1.942198513
192 RY*(3)H7 s(0.31%)p99.99(99.69%) 0.000172959 - 1.785525669
193 RY*(4)H7 s(10.92%)p8.16(89.08%) 0.000040564 - 2.352435399
194 RY*(5)H7 s(7.92%)p11.63(92.08%) 0.000027392 - 2.349177715
195 RY*(1)H8 s(99.91%)p0.00(0.09%) 0.000714418 - 1.105907967
196 RY*(2)H8 s(0.11%)p99.99(99.89%) 0.000221948 - 1.762435641
197 RY*(3)H8 s(76.11%)p0.31(23.89%) 0.000152265 - 2.024641530
198 RY*(4)H8 s(4.32%)p22.15(95.68%) 0.000038397 - 2.409511697
199 RY*(5)H8 s(19.59%)p4.10(80.41%) 0.000045791 - 2.244579789
200 RY*(1)N9 s(0.00%)p1.00(94.70%)d0.06(5.30%) 0.002901985 - 1.059792008
201 RY*(2)N9 s(0.00%)p1.00(95.98%)d0.04(4.02%) 0.002207156 - 0.335401519
202 RY*(3)N9 s(37.33%)p0.86(31.96%)d0.82(30.71%) 0.000337226 - 1.934304247
203 RY*(4)N9 s(0.00%)p1.00(26.88%)d2.72(73.12%) 0.000292321 - 1.350565787
204 RY*(5)N9 s(19.68%)p2.82(55.46%)d1.26(24.86%) 0.000251014 - 0.748733901
205 RY*(6)N9 s(0.00%)p1.00(0.63%)d99.99(99.37%) 0.000154835 - 0.781582681
206 RY*(7)N9 s(2.77%)p20.62(57.20%)d14.43(40.03%) 0.000086885 - 2.093645098
207 RY*(8)N9 s(34.51%)p1.17(40.50%)d0.72(24.99%) 0.000047579 - 0.912447357
208 RY*(9)N9 s(7.58%)p7.95(60.20%)d4.25(32.22%) 0.000011330 - 2.581391501
209 RY*(10)N9 s(94.03%)p0.02(2.21%)d0.04(3.76%) 0.000014817 - 1.156716615
210 RY*(11)N9 s(0.00%)p1.00(75.42%)d0.33(24.58%) 0.000007617 - 0.773450564
211 RY*(12)N9 s(0.00%)p1.00(95.91%)d0.04(4.09%) 0.000001993 - 4.339199488
212 RY*(13)N9 s(0.02%)p99.99(3.24%)d99.99(96.74%) 0.000001780 - 1.184497833
213 RY*(14)N9 s(0.08%)p13.30(1.00%)d99.99(98.92%) 0.000000157 - 4.467842007
214 RY*(15)N9 s(0.98%)p99.99(98.92%)d0.11(0.11%) 0.000000966 - 0.433427679
215 RY*(16)N9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000009 - 4.484336521
216 RY*(17)N9 s(0.10%)p99.99(99.86%)d0.47(0.05%) 0.000000127 - 3.610252915
217 RY*(18)N9 s(0.00%)p1.00(6.54%)d14.30(93.46%) 0.000005738 - 4.586491747
218 RY*(19)N9 s(95.59%)p0.04(4.04%)d0.00(0.37%) 0.000000089 - 33.440719123
219 RY*(20)N9 s(2.01%)p2.06(4.14%)d46.77(93.86%) 0.000000659 - 4.569766045
220 RY*(21)N9 s(5.27%)p8.43(44.45%)d9.54(50.28%) 0.000006196 - 2.556998623
221 RY*(22)N9 s(0.26%)p4.11(1.07%)d99.99(98.67%) 0.000000721 - 4.719825966
222 RY*(1)H10 s(93.20%)p0.07(6.80%) 0.000775718 - 1.254419483
223 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000524194 - 1.690051262
224 RY*(3)H10 s(84.33%)p0.19(15.67%) 0.000203604 - 1.778662359
225 RY*(4)H10 s(9.95%)p9.05(90.05%) 0.000093660 - 2.132036100
226 RY*(5)H10 s(12.56%)p6.96(87.44%) 0.000024702 - 2.398969427
227 RY*(1)H11 s(93.20%)p0.07(6.80%) 0.000775718 - 1.254419484
228 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000524194 - 1.690051262
229 RY*(3)H11 s(84.33%)p0.19(15.67%) 0.000203604 - 1.778662360
230 RY*(4)H11 s(9.95%)p9.05(90.05%) 0.000093660 - 2.132036100
231 RY*(5)H11 s(12.56%)p6.96(87.44%) 0.000024702 - 2.398969426
232 RY*(1)H12 s(99.91%)p0.00(0.09%) 0.000714418 - 1.105907967
233 RY*(2)H12 s(0.11%)p99.99(99.89%) 0.000221948 - 1.762435641
234 RY*(3)H12 s(76.11%)p0.31(23.89%) 0.000152265 - 2.024641528
235 RY*(4)H12 s(4.32%)p22.15(95.68%) 0.000038397 - 2.409511698
236 RY*(5)H12 s(19.59%)p4.10(80.41%) 0.000045791 - 2.244579791
237 RY*(1)H13 s(98.38%)p0.02(1.62%) 0.000871707 - 1.141092010
238 RY*(2)H13 s(82.53%)p0.21(17.47%) 0.000164490 - 1.942198512
239 RY*(3)H13 s(0.31%)p99.99(99.69%) 0.000172959 - 1.785525669
240 RY*(4)H13 s(10.92%)p8.16(89.08%) 0.000040564 - 2.352435400
241 RY*(5)H13 s(7.92%)p11.63(92.08%) 0.000027392 - 2.349177715
242 RY*(1)N14 s(0.00%)p1.00(97.34%)d0.03(2.66%) 0.017899367 - 0.852398316
243 RY*(2)N14 s(10.93%)p4.99(54.53%)d3.16(34.54%) 0.009176040 - 1.105590423
244 RY*(3)N14 s(0.16%)p10.67(1.68%)d99.99(98.16%) 0.007539165 - 1.711551465
245 RY*(4)N14 s(32.14%)p0.80(25.75%)d1.31(42.11%) 0.003880778 - 1.563686767
246 RY*(5)N14 s(0.00%)p1.00(3.18%)d30.46(96.82%) 0.003264560 - 2.211405170
247 RY*(6)N14 s(4.53%)p16.99(76.96%)d4.09(18.51%) 0.002384523 - 0.663726552
248 RY*(7)N14 s(52.53%)p0.78(40.95%)d0.12(6.51%) 0.000636967 - 1.479866641
249 RY*(8)N14 s(0.92%)p7.99(7.38%)d99.25(91.70%) 0.000176050 - 1.463015151
250 RY*(9)N14 s(0.00%)p1.00(92.30%)d0.08(7.70%) 0.000096339 - 1.455922422
251 RY*(10)N14 s(43.86%)p0.69(30.12%)d0.59(26.02%) 0.000037564 - 1.669694013
252 RY*(11)N14 s(0.00%)p1.00(18.96%)d4.27(81.04%) 0.000045034 - 4.118554342
253 RY*(12)N14 s(2.00%)p14.59(29.20%)d34.36(68.79%) 0.000022005 - 1.814614494
254 RY*(13)N14 s(37.51%)p1.50(56.43%)d0.16(6.06%) 0.000012811 - 1.174683615
255 RY*(14)N14 s(6.58%)p0.56(3.68%)d13.65(89.74%) 0.000003245 - 4.468229714
256 RY*(15)N14 s(1.29%)p73.91(95.25%)d2.68(3.46%) 0.000000764 - 3.610127382
257 RY*(16)N14 s(0.63%)p99.99(90.83%)d13.49(8.53%) 0.000001849 - 3.392252796
258 RY*(17)N14 s(98.69%)p0.00(0.46%)d0.01(0.86%) 0.000000629 - 33.825089190
259 RY*(18)N14 s(0.00%)p1.00(7.09%)d13.11(92.91%) 0.000005770 - 4.297322730
260 RY*(19)N14 s(0.00%)p1.00(80.60%)d0.24(19.40%) 0.000000782 - 4.042441042
261 RY*(20)N14 s(0.06%)p99.99(6.95%)d99.99(92.99%) 0.000001741 - 4.393580682
262 RY*(21)N14 s(7.92%)p9.86(78.09%)d1.77(13.99%) 0.000000761 - 0.602078134
263 RY*(22)N14 s(0.31%)p8.57(2.68%)d99.99(97.01%) 0.000002895 - 4.431630333
264 RY*(1)O15 s(11.89%)p7.19(85.57%)d0.21(2.54%) 0.003426570 - 0.651209410
265 RY*(2)O15 s(0.47%)p99.99(95.03%)d9.66(4.50%) 0.001960326 - 0.770703918
266 RY*(3)O15 s(44.34%)p0.90(40.08%)d0.35(15.58%) 0.000648185 - 0.910150176
267 RY*(4)O15 s(47.30%)p0.61(28.82%)d0.50(23.88%) 0.000232080 - 1.805295485
268 RY*(5)O15 s(11.48%)p4.59(52.66%)d3.12(35.86%) 0.000135447 - 1.095218707
269 RY*(6)O15 s(20.00%)p3.17(63.44%)d0.83(16.56%) 0.000096756 - 1.401000245
270 RY*(7)O15 s(9.61%)p3.06(29.38%)d6.35(61.01%) 0.000061543 - 2.514231300
271 RY*(8)O15 s(19.51%)p2.93(57.08%)d1.20(23.41%) 0.000027597 - 1.572371574
272 RY*(9)O15 s(0.12%)p99.99(30.98%)d99.99(68.90%) 0.000024412 - 2.269099968
273 RY*(10)O15 s(0.22%)p99.99(98.85%)d4.18(0.93%) 0.000000542 - 4.783024665
274 RY*(11)O15 s(99.90%)p0.00(0.05%)d0.00(0.06%) 0.000000017 - 49.249866284
275 RY*(12)O15 s(15.27%)p2.83(43.27%)d2.72(41.47%) 0.000002842 - 3.034127656
276 RY*(13)O15 s(6.82%)p4.52(30.83%)d9.15(62.36%) 0.000006668 - 1.496060625
277 RY*(14)O15 s(0.42%)p4.57(1.92%)d99.99(97.66%) 0.000000355 - 6.442593671
278 RY*(15)O15 s(4.36%)p3.58(15.59%)d18.37(80.06%) 0.000003491 - 2.135747737
279 RY*(16)O15 s(0.38%)p6.98(2.68%)d99.99(96.93%) 0.000000904 - 6.515825572
280 RY*(17)O15 s(1.69%)p57.28(96.87%)d0.85(1.44%) 0.000005380 - 0.709203560
281 RY*(18)O15 s(0.33%)p7.65(2.53%)d99.99(97.14%) 0.000000893 - 6.427546816
282 RY*(19)O15 s(1.11%)p88.54(98.21%)d0.61(0.68%) 0.000000691 - 4.897863105
283 RY*(20)O15 s(0.05%)p17.74(0.90%)d99.99(99.05%) 0.000000183 - 6.547766422
284 RY*(21)O15 s(3.64%)p6.25(22.73%)d20.25(73.63%) 0.000008734 - 1.643536892
285 RY*(22)O15 s(1.08%)p3.36(3.62%)d88.39(95.30%) 0.000000345 - 6.443322347
286 RY*(1)O16 s(11.91%)p7.18(85.55%)d0.21(2.54%) 0.003426273 - 0.651350292
287 RY*(2)O16 s(0.56%)p99.99(94.89%)d8.13(4.55%) 0.001650303 - 0.770685975
288 RY*(3)O16 s(44.21%)p0.91(40.20%)d0.35(15.59%) 0.000647291 - 0.911708546
289 RY*(4)O16 s(47.30%)p0.61(28.82%)d0.50(23.88%) 0.000232066 - 1.805305402
290 RY*(5)O16 s(11.49%)p4.58(52.67%)d3.12(35.85%) 0.000135428 - 1.095218454
291 RY*(6)O16 s(19.99%)p3.17(63.44%)d0.83(16.57%) 0.000096742 - 1.400722166
292 RY*(7)O16 s(9.62%)p3.06(29.40%)d6.34(60.98%) 0.000061532 - 2.515233830
293 RY*(8)O16 s(12.88%)p3.42(44.02%)d3.35(43.10%) 0.000032178 - 1.395038482
294 RY*(9)O16 s(6.24%)p7.49(46.73%)d7.53(47.03%) 0.000013532 - 1.356651799
295 RY*(10)O16 s(3.60%)p26.44(95.23%)d0.32(1.16%) 0.000005287 - 0.719267936
296 RY*(11)O16 s(10.87%)p1.43(15.57%)d6.77(73.55%) 0.000013404 - 1.871352881
297 RY*(12)O16 s(14.50%)p5.23(75.78%)d0.67(9.72%) 0.000004259 - 4.346524649
298 RY*(13)O16 s(3.78%)p5.92(22.35%)d19.57(73.87%) 0.000010626 - 1.666327904
299 RY*(14)O16 s(0.29%)p4.68(1.34%)d99.99(98.37%) 0.000000188 - 6.486967633
300 RY*(15)O16 s(0.47%)p99.99(95.50%)d8.52(4.03%) 0.000000369 - 4.816801492
301 RY*(16)O16 s(0.86%)p4.07(3.49%)d99.99(95.65%) 0.000000684 - 6.446990190
302 RY*(17)O16 s(0.41%)p7.79(3.16%)d99.99(96.43%) 0.000001056 - 1.734608130
303 RY*(18)O16 s(0.25%)p13.93(3.43%)d99.99(96.32%) 0.000000794 - 6.427283507
304 RY*(19)O16 s(99.89%)p0.00(0.04%)d0.00(0.06%) 0.000000018 - 49.233981804
305 RY*(20)O16 s(0.06%)p13.25(0.78%)d99.99(99.16%) 0.000000173 - 6.536587929
306 RY*(21)O16 s(0.22%)p99.99(96.27%)d15.92(3.51%) 0.000000343 - 4.622806267
307 RY*(22)O16 s(0.58%)p4.12(2.38%)d99.99(97.04%) 0.000000112 - 6.505582012
308 RY*(1)H17 s(96.88%)p0.03(3.12%) 0.001059975 - 0.730370244
309 RY*(2)H17 s(0.00%)p1.00(100.00%) 0.000146072 - 2.093639248
310 RY*(3)H17 s(3.88%)p24.80(96.12%) 0.000115446 - 2.287574857
311 RY*(4)H17 s(95.25%)p0.05(4.75%) 0.000060347 - 1.802089082
312 RY*(5)H17 s(4.03%)p23.79(95.97%) 0.000039262 - 2.558032513

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 325, 326 1.975979218 - -0.864094576
2 BD(1)C1-C6 327, 328 1.975979219 - -0.864094577
3 BD(1)C1-N14 329, 330 1.966709702 - -0.899499109
4 BD(1)C1-H17 331, 332 1.909872306 - -0.701017491
5 BD(1)C2-C3 333, 334 1.980392969 - -0.948545011
6 BD(2)C2-C3 335, 336 1.801127488 - -0.473252908
7 BD(1)C2-H13 337, 338 1.973823194 - -0.713044817
8 BD(1)C3-C4 339, 340 1.972386220 - -0.898113636
9 BD(1)C3-H12 341, 342 1.974971318 - -0.718626136
10 BD(1)C4-C5 343, 344 1.972386219 - -0.898113636
11 BD(1)C4-N9 345, 346 1.992699429 - -1.117609480
12 BD(2)C4-N9 347, 348 1.964421601 - -0.575804707
13 BD(1)C5-C6 349, 350 1.980392969 - -0.948545011
14 BD(2)C5-C6 351, 352 1.801127488 - -0.473252908
15 BD(1)C5-H8 353, 354 1.974971317 - -0.718626136
16 BD(1)C6-H7 355, 356 1.973823193 - -0.713044817
17 BD(1)N9-H10 357, 358 1.988402875 - -0.888891934
18 BD(1)N9-H11 359, 360 1.988402876 - -0.888891934
19 BD(1)N14-O15 361, 362 1.994814213 - -1.248866507
20 BD(2)N14-O15 363, 364 1.987882169 - -0.657886920
21 BD(1)N14-O16 365, 366 1.991184470 - -1.259003966
22 CR(1)C1 367 1.998973753 - -10.295408387
23 CR(1)C2 368 1.999103707 - -10.252625551
24 CR(1)C3 369 1.998993024 - -10.239434021
25 CR(1)C4 370 1.999155461 - -10.331852396
26 CR(1)C5 371 1.998993024 - -10.239434021
27 CR(1)C6 372 1.999103707 - -10.252625551
28 CR(1)N9 373 1.999324740 - -14.397556773
29 CR(1)N14 374 1.999565952 - -14.574943885
30 CR(1)O15 375 1.999778186 - -19.103144769
31 CR(1)O16 376 1.999778182 - -19.103143020
32 LP(1)O15 377 1.977594676 - -0.964650670
33 LP(2)O15 378 1.865676653 - -0.457147043
34 LP(1)O16 379 1.977594780 - -0.964687822
35 LP(2)O16 380 1.865676730 - -0.457148523
36 LP(3)O16 381 1.400309642 - -0.445507867
37 RY*(1)C1 382 0.006838643 - 0.768165766
38 RY*(2)C1 383 0.005149118 - 0.837477503
39 RY*(3)C1 384 0.001803437 - 1.288301744
40 RY*(4)C1 385 0.001093541 - 0.785368312
41 RY*(5)C1 386 0.000754125 - 1.029295731
42 RY*(6)C1 387 0.000584090 - 1.376442740
43 RY*(7)C1 388 0.000507231 - 1.135845153
44 RY*(8)C1 389 0.000398684 - 1.684966441
45 RY*(9)C1 390 0.000352733 - 2.758380921
46 RY*(10)C1 391 0.000242065 - 2.044166822
47 RY*(11)C1 392 0.000104927 - 0.819647303
48 RY*(12)C1 393 0.000110784 - 2.010276145
49 RY*(13)C1 394 0.000088164 - 2.624314856
50 RY*(14)C1 395 0.000033808 - 3.671759023
51 RY*(15)C1 396 0.000020743 - 1.641755942
52 RY*(16)C1 397 0.000012170 - 2.946077195
53 RY*(17)C1 398 0.000007938 - 1.143782804
54 RY*(18)C1 399 0.000001585 - 2.075111777
55 RY*(19)C1 400 0.000007702 - 1.934382329
56 RY*(20)C1 401 0.000004644 - 3.339236430
57 RY*(21)C1 402 0.000001451 - 20.910259140
58 RY*(22)C1 403 0.000001960 - 2.549495932
59 RY*(1)C2 404 0.005358416 - 1.025911126
60 RY*(2)C2 405 0.003665960 - 0.693342987
61 RY*(3)C2 406 0.001982764 - 0.736424588
62 RY*(4)C2 407 0.000748068 - 1.300487850
63 RY*(5)C2 408 0.000509838 - 1.155664375
64 RY*(6)C2 409 0.000378654 - 1.425913438
65 RY*(7)C2 410 0.000257676 - 2.562847503
66 RY*(8)C2 411 0.000231092 - 1.355033550
67 RY*(9)C2 412 0.000149130 - 1.636143655
68 RY*(10)C2 413 0.000089992 - 2.159279244
69 RY*(11)C2 414 0.000097594 - 1.744411377
70 RY*(12)C2 415 0.000062862 - 2.293104440
71 RY*(13)C2 416 0.000044646 - 1.880464918
72 RY*(14)C2 417 0.000047346 - 1.888439539
73 RY*(15)C2 418 0.000008159 - 2.696069805
74 RY*(16)C2 419 0.000011105 - 1.776418472
75 RY*(17)C2 420 0.000015280 - 1.930728136
76 RY*(18)C2 421 0.000011539 - 2.678505415
77 RY*(19)C2 422 0.000000597 - 3.101900514
78 RY*(20)C2 423 0.000001656 - 3.284314379
79 RY*(21)C2 424 0.000001640 - 19.110689701
80 RY*(22)C2 425 0.000009895 - 2.461614486
81 RY*(1)C3 426 0.005890693 - 1.083617213
82 RY*(2)C3 427 0.002761341 - 1.042377773
83 RY*(3)C3 428 0.000921770 - 1.576373361
84 RY*(4)C3 429 0.000533791 - 0.658247054
85 RY*(5)C3 430 0.000419161 - 1.287674539
86 RY*(6)C3 431 0.000344749 - 0.629460517
87 RY*(7)C3 432 0.000218363 - 1.618273963
88 RY*(8)C3 433 0.000191552 - 1.148437056
89 RY*(9)C3 434 0.000125523 - 1.439917687
90 RY*(10)C3 435 0.000090507 - 2.737444590
91 RY*(11)C3 436 0.000061139 - 2.702099056
92 RY*(12)C3 437 0.000042354 - 2.266749268
93 RY*(13)C3 438 0.000035522 - 1.664875714
94 RY*(14)C3 439 0.000024929 - 5.000569461
95 RY*(15)C3 440 0.000004104 - 1.877392986
96 RY*(16)C3 441 0.000002220 - 2.786601254
97 RY*(17)C3 442 0.000001877 - 17.181291246
98 RY*(18)C3 443 0.000001405 - 0.284161759
99 RY*(19)C3 444 0.000007800 - 2.406536935
100 RY*(20)C3 445 0.000003397 - 3.196918305
101 RY*(21)C3 446 0.000001892 - 2.703764633
102 RY*(22)C3 447 0.000008235 - 3.025362262
103 RY*(1)C4 448 0.005296411 - 0.958121540
104 RY*(2)C4 449 0.005046076 - 1.297798129
105 RY*(3)C4 450 0.002328084 - 1.674103832
106 RY*(4)C4 451 0.001641296 - 1.770049593
107 RY*(5)C4 452 0.001399512 - 2.275197445
108 RY*(6)C4 453 0.000911047 - 1.372095625
109 RY*(7)C4 454 0.000491888 - 2.012856525
110 RY*(8)C4 455 0.000181882 - 2.133597132
111 RY*(9)C4 456 0.000121404 - 3.802882578
112 RY*(10)C4 457 0.000099470 - 2.257586277
113 RY*(11)C4 458 0.000056557 - 2.603509979
114 RY*(12)C4 459 0.000045699 - 1.117354921
115 RY*(13)C4 460 0.000030861 - 2.753022348
116 RY*(14)C4 461 0.000016939 - 0.957698983
117 RY*(15)C4 462 0.000025209 - 4.493799753
118 RY*(16)C4 463 0.000000469 - 2.118169635
119 RY*(17)C4 464 0.000003002 - 13.682727943
120 RY*(18)C4 465 0.000003913 - 0.522183455
121 RY*(19)C4 466 0.000001349 - 2.371674977
122 RY*(20)C4 467 0.000000515 - 3.448951933
123 RY*(21)C4 468 0.000001480 - 2.049605598
124 RY*(22)C4 469 0.000000436 - 2.212499625
125 RY*(1)C5 470 0.005890693 - 1.083617213
126 RY*(2)C5 471 0.002761341 - 1.042377773
127 RY*(3)C5 472 0.000921770 - 1.576373363
128 RY*(4)C5 473 0.000533791 - 0.658247053
129 RY*(5)C5 474 0.000419161 - 1.287674530
130 RY*(6)C5 475 0.000344749 - 0.629460517
131 RY*(7)C5 476 0.000218363 - 1.618273961
132 RY*(8)C5 477 0.000191552 - 1.148437017
133 RY*(9)C5 478 0.000125523 - 1.439917687
134 RY*(10)C5 479 0.000090507 - 2.737444389
135 RY*(11)C5 480 0.000061139 - 2.702098987
136 RY*(12)C5 481 0.000042354 - 2.266749322
137 RY*(13)C5 482 0.000035522 - 1.664876073
138 RY*(14)C5 483 0.000024929 - 5.000570383
139 RY*(15)C5 484 0.000004104 - 1.877393012
140 RY*(16)C5 485 0.000002220 - 2.786601262
141 RY*(17)C5 486 0.000001877 - 17.181290136
142 RY*(18)C5 487 0.000001405 - 0.284161755
143 RY*(19)C5 488 0.000007800 - 2.406537217
144 RY*(20)C5 489 0.000003397 - 3.196918210
145 RY*(21)C5 490 0.000001892 - 2.703764681
146 RY*(22)C5 491 0.000008235 - 3.025362095
147 RY*(1)C6 492 0.005358416 - 1.025911126
148 RY*(2)C6 493 0.003665960 - 0.693342987
149 RY*(3)C6 494 0.001982764 - 0.736424586
150 RY*(4)C6 495 0.000748068 - 1.300487839
151 RY*(5)C6 496 0.000509838 - 1.155664372
152 RY*(6)C6 497 0.000378654 - 1.425913430
153 RY*(7)C6 498 0.000257676 - 2.562847361
154 RY*(8)C6 499 0.000231092 - 1.355033566
155 RY*(9)C6 500 0.000149130 - 1.636143617
156 RY*(10)C6 501 0.000089992 - 2.159279017
157 RY*(11)C6 502 0.000097594 - 1.744411459
158 RY*(12)C6 503 0.000062862 - 2.293104406
159 RY*(13)C6 504 0.000044646 - 1.880464911
160 RY*(14)C6 505 0.000047346 - 1.888439550
161 RY*(15)C6 506 0.000008159 - 2.696069804
162 RY*(16)C6 507 0.000011105 - 1.776418483
163 RY*(17)C6 508 0.000015280 - 1.930727509
164 RY*(18)C6 509 0.000011539 - 2.678505578
165 RY*(19)C6 510 0.000000597 - 3.101900430
166 RY*(20)C6 511 0.000001656 - 3.284314383
167 RY*(21)C6 512 0.000001640 - 19.110690628
168 RY*(22)C6 513 0.000009895 - 2.461614456
169 RY*(1)H7 514 0.000871707 - 1.141092010
170 RY*(2)H7 515 0.000164490 - 1.942198513
171 RY*(3)H7 516 0.000172959 - 1.785525669
172 RY*(4)H7 517 0.000040564 - 2.352435399
173 RY*(5)H7 518 0.000027392 - 2.349177715
174 RY*(1)H8 519 0.000714418 - 1.105907967
175 RY*(2)H8 520 0.000221948 - 1.762435641
176 RY*(3)H8 521 0.000152265 - 2.024641530
177 RY*(4)H8 522 0.000038397 - 2.409511697
178 RY*(5)H8 523 0.000045791 - 2.244579789
179 RY*(1)N9 524 0.002901985 - 1.059792008
180 RY*(2)N9 525 0.002207156 - 0.335401519
181 RY*(3)N9 526 0.000337226 - 1.934304247
182 RY*(4)N9 527 0.000292321 - 1.350565787
183 RY*(5)N9 528 0.000251014 - 0.748733901
184 RY*(6)N9 529 0.000154835 - 0.781582681
185 RY*(7)N9 530 0.000086885 - 2.093645098
186 RY*(8)N9 531 0.000047579 - 0.912447357
187 RY*(9)N9 532 0.000011330 - 2.581391501
188 RY*(10)N9 533 0.000014817 - 1.156716615
189 RY*(11)N9 534 0.000007617 - 0.773450564
190 RY*(12)N9 535 0.000001993 - 4.339199488
191 RY*(13)N9 536 0.000001780 - 1.184497833
192 RY*(14)N9 537 0.000000157 - 4.467842007
193 RY*(15)N9 538 0.000000966 - 0.433427679
194 RY*(16)N9 539 0.000000009 - 4.484336521
195 RY*(17)N9 540 0.000000127 - 3.610252915
196 RY*(18)N9 541 0.000005738 - 4.586491747
197 RY*(19)N9 542 0.000000089 - 33.440719123
198 RY*(20)N9 543 0.000000659 - 4.569766045
199 RY*(21)N9 544 0.000006196 - 2.556998623
200 RY*(22)N9 545 0.000000721 - 4.719825966
201 RY*(1)H10 546 0.000775718 - 1.254419483
202 RY*(2)H10 547 0.000524194 - 1.690051262
203 RY*(3)H10 548 0.000203604 - 1.778662359
204 RY*(4)H10 549 0.000093660 - 2.132036100
205 RY*(5)H10 550 0.000024702 - 2.398969427
206 RY*(1)H11 551 0.000775718 - 1.254419484
207 RY*(2)H11 552 0.000524194 - 1.690051262
208 RY*(3)H11 553 0.000203604 - 1.778662360
209 RY*(4)H11 554 0.000093660 - 2.132036100
210 RY*(5)H11 555 0.000024702 - 2.398969426
211 RY*(1)H12 556 0.000714418 - 1.105907967
212 RY*(2)H12 557 0.000221948 - 1.762435641
213 RY*(3)H12 558 0.000152265 - 2.024641528
214 RY*(4)H12 559 0.000038397 - 2.409511698
215 RY*(5)H12 560 0.000045791 - 2.244579791
216 RY*(1)H13 561 0.000871707 - 1.141092010
217 RY*(2)H13 562 0.000164490 - 1.942198512
218 RY*(3)H13 563 0.000172959 - 1.785525669
219 RY*(4)H13 564 0.000040564 - 2.352435400
220 RY*(5)H13 565 0.000027392 - 2.349177715
221 RY*(1)N14 566 0.017899367 - 0.852398316
222 RY*(2)N14 567 0.009176040 - 1.105590423
223 RY*(3)N14 568 0.007539165 - 1.711551465
224 RY*(4)N14 569 0.003880778 - 1.563686767
225 RY*(5)N14 570 0.003264560 - 2.211405170
226 RY*(6)N14 571 0.002384523 - 0.663726552
227 RY*(7)N14 572 0.000636967 - 1.479866641
228 RY*(8)N14 573 0.000176050 - 1.463015151
229 RY*(9)N14 574 0.000096339 - 1.455922422
230 RY*(10)N14 575 0.000037564 - 1.669694013
231 RY*(11)N14 576 0.000045034 - 4.118554342
232 RY*(12)N14 577 0.000022005 - 1.814614494
233 RY*(13)N14 578 0.000012811 - 1.174683615
234 RY*(14)N14 579 0.000003245 - 4.468229714
235 RY*(15)N14 580 0.000000764 - 3.610127382
236 RY*(16)N14 581 0.000001849 - 3.392252796
237 RY*(17)N14 582 0.000000629 - 33.825089190
238 RY*(18)N14 583 0.000005770 - 4.297322730
239 RY*(19)N14 584 0.000000782 - 4.042441042
240 RY*(20)N14 585 0.000001741 - 4.393580682
241 RY*(21)N14 586 0.000000761 - 0.602078134
242 RY*(22)N14 587 0.000002895 - 4.431630333
243 RY*(1)O15 588 0.003426570 - 0.651209410
244 RY*(2)O15 589 0.001960326 - 0.770703918
245 RY*(3)O15 590 0.000648185 - 0.910150176
246 RY*(4)O15 591 0.000232080 - 1.805295485
247 RY*(5)O15 592 0.000135447 - 1.095218707
248 RY*(6)O15 593 0.000096756 - 1.401000245
249 RY*(7)O15 594 0.000061543 - 2.514231300
250 RY*(8)O15 595 0.000027597 - 1.572371574
251 RY*(9)O15 596 0.000024412 - 2.269099968
252 RY*(10)O15 597 0.000000542 - 4.783024665
253 RY*(11)O15 598 0.000000017 - 49.249866284
254 RY*(12)O15 599 0.000002842 - 3.034127656
255 RY*(13)O15 600 0.000006668 - 1.496060625
256 RY*(14)O15 601 0.000000355 - 6.442593671
257 RY*(15)O15 602 0.000003491 - 2.135747737
258 RY*(16)O15 603 0.000000904 - 6.515825572
259 RY*(17)O15 604 0.000005380 - 0.709203560
260 RY*(18)O15 605 0.000000893 - 6.427546816
261 RY*(19)O15 606 0.000000691 - 4.897863105
262 RY*(20)O15 607 0.000000183 - 6.547766422
263 RY*(21)O15 608 0.000008734 - 1.643536892
264 RY*(22)O15 609 0.000000345 - 6.443322347
265 RY*(1)O16 610 0.003426273 - 0.651350292
266 RY*(2)O16 611 0.001650303 - 0.770685975
267 RY*(3)O16 612 0.000647291 - 0.911708546
268 RY*(4)O16 613 0.000232066 - 1.805305402
269 RY*(5)O16 614 0.000135428 - 1.095218454
270 RY*(6)O16 615 0.000096742 - 1.400722166
271 RY*(7)O16 616 0.000061532 - 2.515233830
272 RY*(8)O16 617 0.000032178 - 1.395038482
273 RY*(9)O16 618 0.000013532 - 1.356651799
274 RY*(10)O16 619 0.000005287 - 0.719267936
275 RY*(11)O16 620 0.000013404 - 1.871352881
276 RY*(12)O16 621 0.000004259 - 4.346524649
277 RY*(13)O16 622 0.000010626 - 1.666327904
278 RY*(14)O16 623 0.000000188 - 6.486967633
279 RY*(15)O16 624 0.000000369 - 4.816801492
280 RY*(16)O16 625 0.000000684 - 6.446990190
281 RY*(17)O16 626 0.000001056 - 1.734608130
282 RY*(18)O16 627 0.000000794 - 6.427283507
283 RY*(19)O16 628 0.000000018 - 49.233981804
284 RY*(20)O16 629 0.000000173 - 6.536587929
285 RY*(21)O16 630 0.000000343 - 4.622806267
286 RY*(22)O16 631 0.000000112 - 6.505582012
287 RY*(1)H17 632 0.001059975 - 0.730370244
288 RY*(2)H17 633 0.000146072 - 2.093639248
289 RY*(3)H17 634 0.000115446 - 2.287574857
290 RY*(4)H17 635 0.000060347 - 1.802089082
291 RY*(5)H17 636 0.000039262 - 2.558032513
292 BD*(1)C1-C2 0.020622323 - 0.229614451
293 BD*(1)C1-C6 0.020622323 - 0.229614451
294 BD*(1)C1-N14 0.166572168 - -0.013759565
295 BD*(1)C1-H17 0.019677850 - 0.178933901
296 BD*(1)C2-C3 0.012092562 - 0.432252134
297 BD*(2)C2-C3 0.066275033 - -0.157513756
298 BD*(1)C2-H13 0.011891584 - 0.257835317
299 BD*(1)C3-C4 0.025978112 - 0.280661527
300 BD*(1)C3-H12 0.014399151 - 0.230996662
301 BD*(1)C4-C5 0.025978112 - 0.280661527
302 BD*(1)C4-N9 0.015340948 - 0.307242934
303 BD*(2)C4-N9 0.369118586 - -0.236798135
304 BD*(1)C5-C6 0.012092562 - 0.432252134
305 BD*(2)C5-C6 0.066275033 - -0.157513756
306 BD*(1)C5-H8 0.014399151 - 0.230996662
307 BD*(1)C6-H7 0.011891584 - 0.257835317
308 BD*(1)N9-H10 0.009623829 - 0.192650796
309 BD*(1)N9-H11 0.009623829 - 0.192650796
310 BD*(1)N14-O15 0.082631820 - 0.258576894
311 BD*(2)N14-O15 0.560532454 - -0.266719097
312 BD*(1)N14-O16 0.082350603 - 0.265796416

Quote

IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II