WebMO Job Summary

385026: C6H7O2N2(+1) meta-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 C1
Basis 6-311+G(2d,p)
RB3LYP Energy -492.539849349 Hartree
Dipole Moment 7.2541 Debye
Server class (386609)
CPU time 541.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.5768433 0.08595424038
b 0.9806044 0.03270944194
c 0.7271470 0.02425501311

Partial Charges

Atom Symbol Charge
1 C 0.308328  
2 C -0.165371  
3 C -0.151135  
4 C -0.057066  
5 C 0.571272  
6 C -0.424104  
7 H 0.180601  
8 N -0.521919  
9 H 0.276084  
10 H 0.271680  
11 H 0.158596  
12 H 0.156309  
13 H 0.193252  
14 N 0.210659  
15 O -0.117696  
16 O -0.135242  
17 H 0.245752  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.34162
2 - 2 - -19.34105
3 - 2 - -14.73449
4 - 2 - -14.51279
5 - 2 - -10.44333
6 - 2 - -10.43792
7 - 2 - -10.42409
8 - 2 - -10.41449
9 - 2 - -10.40725
10 - 2 - -10.39243
11 - 2 - -1.42072
12 - 2 - -1.25504
13 - 2 - -1.133
14 - 2 - -1.07431
15 - 2 - -0.99617
16 - 2 - -0.95791
17 - 2 - -0.88664
18 - 2 - -0.82635
19 - 2 - -0.80431
20 - 2 - -0.75173
21 - 2 - -0.73667
22 - 2 - -0.72599
23 - 2 - -0.70926
24 - 2 - -0.70146
25 - 2 - -0.69034
26 - 2 - -0.65838
27 - 2 - -0.64949
28 - 2 - -0.63318
29 - 2 - -0.59455
30 - 2 - -0.58412
31 - 2 - -0.56719
32 - 2 - -0.51473
33 - 2 - -0.4962
34 - 2 - -0.48374
35 - 2 - -0.48091
36 - 2 - -0.41874
37 - 0 - -0.32968
38 - 0 - -0.24005
39 - 0 - -0.20902
40 - 0 - -0.15158
41 - 0 - -0.13417
42 - 0 - -0.13104
43 - 0 - -0.12152
44 - 0 - -0.1037
45 - 0 - -0.09549
46 - 0 - -0.09182
47 - 0 - -0.08356
48 - 0 - -0.06771
49 - 0 - -0.05754
50 - 0 - -0.05397
51 - 0 - -0.04912
52 - 0 - -0.04361
53 - 0 - -0.03004
54 - 0 - -0.02206
55 - 0 - -0.01082
56 - 0 - -0.00711
57 - 0 - -0.00522
58 - 0 - -0.00089
59 - 0 - 0.00324
60 - 0 - 0.00859
61 - 0 - 0.01632
62 - 0 - 0.03048
63 - 0 - 0.03678
64 - 0 - 0.04031
65 - 0 - 0.04563
66 - 0 - 0.05062
67 - 0 - 0.05472
68 - 0 - 0.06038
69 - 0 - 0.0627
70 - 0 - 0.06892
71 - 0 - 0.07275
72 - 0 - 0.07439
73 - 0 - 0.07918
74 - 0 - 0.0877
75 - 0 - 0.09563
76 - 0 - 0.1093
77 - 0 - 0.11172
78 - 0 - 0.11575
79 - 0 - 0.12683
80 - 0 - 0.1289
81 - 0 - 0.13038
82 - 0 - 0.14975
83 - 0 - 0.15264
84 - 0 - 0.16582
85 - 0 - 0.17356
86 - 0 - 0.17435
87 - 0 - 0.18264
88 - 0 - 0.19225
89 - 0 - 0.20664
90 - 0 - 0.21214
91 - 0 - 0.23159
92 - 0 - 0.23715
93 - 0 - 0.26119
94 - 0 - 0.26485
95 - 0 - 0.27831
96 - 0 - 0.2965
97 - 0 - 0.30535
98 - 0 - 0.31979
99 - 0 - 0.32682
100 - 0 - 0.33351
101 - 0 - 0.33907
102 - 0 - 0.34663
103 - 0 - 0.36621
104 - 0 - 0.36778
105 - 0 - 0.38165
106 - 0 - 0.38673
107 - 0 - 0.38849
108 - 0 - 0.42077
109 - 0 - 0.4267
110 - 0 - 0.43357
111 - 0 - 0.4361
112 - 0 - 0.46415
113 - 0 - 0.47126
114 - 0 - 0.47651
115 - 0 - 0.49034
116 - 0 - 0.493
117 - 0 - 0.49511
118 - 0 - 0.51671
119 - 0 - 0.53239
120 - 0 - 0.54155
121 - 0 - 0.54652
122 - 0 - 0.57047
123 - 0 - 0.58007
124 - 0 - 0.58618
125 - 0 - 0.60278
126 - 0 - 0.61478
127 - 0 - 0.6245
128 - 0 - 0.6356
129 - 0 - 0.648
130 - 0 - 0.65502
131 - 0 - 0.66163
132 - 0 - 0.66854
133 - 0 - 0.68151
134 - 0 - 0.70249
135 - 0 - 0.71991
136 - 0 - 0.73613
137 - 0 - 0.75401
138 - 0 - 0.77069
139 - 0 - 0.83227
140 - 0 - 0.84559
141 - 0 - 0.86312
142 - 0 - 0.88313
143 - 0 - 0.89782
144 - 0 - 0.91572
145 - 0 - 0.93135
146 - 0 - 0.94719
147 - 0 - 0.95535
148 - 0 - 0.96023
149 - 0 - 0.9802
150 - 0 - 0.98267
151 - 0 - 0.99821
152 - 0 - 1.00703
153 - 0 - 1.01619
154 - 0 - 1.04344
155 - 0 - 1.05384
156 - 0 - 1.06612
157 - 0 - 1.08021
158 - 0 - 1.1026
159 - 0 - 1.10907
160 - 0 - 1.1195
161 - 0 - 1.12265
162 - 0 - 1.13453
163 - 0 - 1.14243
164 - 0 - 1.16595
165 - 0 - 1.20317
166 - 0 - 1.23023
167 - 0 - 1.24914
168 - 0 - 1.26156
169 - 0 - 1.29237
170 - 0 - 1.29873
171 - 0 - 1.32697
172 - 0 - 1.34495
173 - 0 - 1.36161
174 - 0 - 1.38897
175 - 0 - 1.41758
176 - 0 - 1.45295
177 - 0 - 1.4631
178 - 0 - 1.47362
179 - 0 - 1.48909
180 - 0 - 1.51469
181 - 0 - 1.53334
182 - 0 - 1.55867
183 - 0 - 1.57313
184 - 0 - 1.59027
185 - 0 - 1.62529
186 - 0 - 1.63179
187 - 0 - 1.64199
188 - 0 - 1.67722
189 - 0 - 1.69964
190 - 0 - 1.7426
191 - 0 - 1.76376
192 - 0 - 1.77046
193 - 0 - 1.78243
194 - 0 - 1.83503
195 - 0 - 1.86329
196 - 0 - 1.91256
197 - 0 - 1.93752
198 - 0 - 2.00238
199 - 0 - 2.01632
200 - 0 - 2.05238
201 - 0 - 2.0916
202 - 0 - 2.13498
203 - 0 - 2.14144
204 - 0 - 2.18773
205 - 0 - 2.27089
206 - 0 - 2.34515
207 - 0 - 2.35192
208 - 0 - 2.37574
209 - 0 - 2.40965
210 - 0 - 2.42189
211 - 0 - 2.43896
212 - 0 - 2.46766
213 - 0 - 2.50366
214 - 0 - 2.52614
215 - 0 - 2.5475
216 - 0 - 2.56021
217 - 0 - 2.58632
218 - 0 - 2.59297
219 - 0 - 2.62971
220 - 0 - 2.6416
221 - 0 - 2.65425
222 - 0 - 2.66863
223 - 0 - 2.68423
224 - 0 - 2.75288
225 - 0 - 2.77372
226 - 0 - 2.83077
227 - 0 - 2.85508
228 - 0 - 2.93567
229 - 0 - 2.95935
230 - 0 - 2.97264
231 - 0 - 3.00394
232 - 0 - 3.01529
233 - 0 - 3.03211
234 - 0 - 3.06636
235 - 0 - 3.1095
236 - 0 - 3.13219
237 - 0 - 3.15486
238 - 0 - 3.20124
239 - 0 - 3.22126
240 - 0 - 3.25405
241 - 0 - 3.26233
242 - 0 - 3.28297
243 - 0 - 3.29523
244 - 0 - 3.31855
245 - 0 - 3.337
246 - 0 - 3.35685
247 - 0 - 3.37769
248 - 0 - 3.40912
249 - 0 - 3.41679
250 - 0 - 3.44135
251 - 0 - 3.45611
252 - 0 - 3.47912
253 - 0 - 3.50829
254 - 0 - 3.51303
255 - 0 - 3.55487
256 - 0 - 3.58069
257 - 0 - 3.59955
258 - 0 - 3.60883
259 - 0 - 3.62607
260 - 0 - 3.67121
261 - 0 - 3.71234
262 - 0 - 3.73177
263 - 0 - 3.74721
264 - 0 - 3.78271
265 - 0 - 3.81278
266 - 0 - 3.88613
267 - 0 - 4.06511
268 - 0 - 4.13725
269 - 0 - 4.24391
270 - 0 - 4.32052
271 - 0 - 4.38046
272 - 0 - 4.46559
273 - 0 - 4.56029
274 - 0 - 4.65521
275 - 0 - 4.67116
276 - 0 - 4.68846
277 - 0 - 4.75498
278 - 0 - 4.7678
279 - 0 - 4.77868
280 - 0 - 4.83252
281 - 0 - 4.86125
282 - 0 - 4.87332
283 - 0 - 4.88564
284 - 0 - 4.9489
285 - 0 - 4.95266
286 - 0 - 5.02722
287 - 0 - 5.14378
288 - 0 - 5.22927
289 - 0 - 5.27524
290 - 0 - 5.34746
291 - 0 - 5.79555
292 - 0 - 6.16982
293 - 0 - 6.55506
294 - 0 - 6.60084
295 - 0 - 6.63658
296 - 0 - 6.65105
297 - 0 - 6.76749
298 - 0 - 6.80427
299 - 0 - 6.85612
300 - 0 - 6.99564
301 - 0 - 7.09245
302 - 0 - 7.10255
303 - 0 - 23.49851
304 - 0 - 23.71887
305 - 0 - 23.77386
306 - 0 - 23.79909
307 - 0 - 23.84621
308 - 0 - 24.01681
309 - 0 - 35.36743
310 - 0 - 35.54641
311 - 0 - 49.76923
312 - 0 - 49.84627
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.20981  
2 C -0.00509  
3 C -0.22472  
4 C 0.01004  
5 C 0.12880  
6 C -0.06716  
7 H 0.25731  
8 N -0.74878  
9 H 0.41445  
10 H 0.41128  
11 H 0.23521  
12 H 0.25595  
13 H 0.26410  
14 N 0.53134  
15 O -0.30268  
16 O -0.30314  
17 H 0.35289  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.998906984 - -10.309997039
2 C1 Val(2S) 0.995277799 - -0.460457566
3 C1 Ryd(3S) 0.002246809 - 0.985158994
4 C1 Ryd(4S) 0.000216344 - 1.714469251
5 C1 Ryd(5S) 0.000007297 - 21.530201601
6 C1 Val(2p) 0.935970435 - -0.322266550
7 C1 Ryd(4p) 0.005954059 - 0.608108479
8 C1 Ryd(3p) 0.000283786 - 0.520494677
9 C1 Ryd(5p) 0.000113912 - 2.974483509
10 C1 Val(2p) 1.086848423 - -0.332012809
11 C1 Ryd(4p) 0.007323419 - 0.708332000
12 C1 Ryd(3p) 0.000389802 - 0.428775949
13 C1 Ryd(5p) 0.000167305 - 2.904643119
14 C1 Val(2p) 1.167223226 - -0.354875120
15 C1 Ryd(4p) 0.000851554 - 0.474101045
16 C1 Ryd(3p) 0.000305663 - 0.329244790
17 C1 Ryd(5p) 0.000062643 - 2.760173965
18 C1 Ryd(3d) 0.001120454 - 1.606068699
19 C1 Ryd(4d) 0.000458828 - 3.368183948
20 C1 Ryd(3d) 0.000972688 - 1.223376921
21 C1 Ryd(4d) 0.000137636 - 3.038004808
22 C1 Ryd(3d) 0.000920054 - 1.255893307
23 C1 Ryd(4d) 0.000105171 - 3.024096988
24 C1 Ryd(3d) 0.001213405 - 1.605816960
25 C1 Ryd(4d) 0.000515155 - 3.299970159
26 C1 Ryd(3d) 0.002117146 - 1.530663501
27 C1 Ryd(4d) 0.000099873 - 3.359242047
28 C2 Cor(1S) 1.999108456 - -10.269277166
29 C2 Val(2S) 0.980576720 - -0.412782374
30 C2 Ryd(3S) 0.001318366 - 0.777173636
31 C2 Ryd(4S) 0.000183751 - 1.137675307
32 C2 Ryd(5S) 0.000012366 - 21.456645997
33 C2 Val(2p) 1.140194414 - -0.273350057
34 C2 Ryd(4p) 0.005246188 - 0.812251463
35 C2 Ryd(3p) 0.000378399 - 0.358486418
36 C2 Ryd(5p) 0.000113163 - 3.288108518
37 C2 Val(2p) 1.063585866 - -0.267525110
38 C2 Ryd(4p) 0.004834284 - 0.697406016
39 C2 Ryd(3p) 0.000473346 - 0.326785110
40 C2 Ryd(5p) 0.000109672 - 3.217698505
41 C2 Val(2p) 0.801036693 - -0.321083099
42 C2 Ryd(4p) 0.002024527 - 0.343996447
43 C2 Ryd(3p) 0.000290454 - 0.307114241
44 C2 Ryd(5p) 0.000049366 - 2.603621349
45 C2 Ryd(3d) 0.000729658 - 1.804644413
46 C2 Ryd(4d) 0.000652191 - 3.418942413
47 C2 Ryd(3d) 0.000768641 - 1.172382362
48 C2 Ryd(4d) 0.000080956 - 2.928555525
49 C2 Ryd(3d) 0.000274201 - 1.232615273
50 C2 Ryd(4d) 0.000123928 - 3.005837780
51 C2 Ryd(3d) 0.001142255 - 1.705205254
52 C2 Ryd(4d) 0.000277149 - 3.382131391
53 C2 Ryd(3d) 0.001386701 - 1.438707758
54 C2 Ryd(4d) 0.000113470 - 3.115916074
55 C3 Cor(1S) 1.999136090 - -10.246532265
56 C3 Val(2S) 0.967923139 - -0.389433322
57 C3 Ryd(3S) 0.001480436 - 1.061687037
58 C3 Ryd(4S) 0.000097166 - 1.287852584
59 C3 Ryd(5S) 0.000007886 - 20.477857964
60 C3 Val(2p) 1.069398356 - -0.272914569
61 C3 Ryd(4p) 0.004565824 - 0.689733829
62 C3 Ryd(3p) 0.000354531 - 0.360536617
63 C3 Ryd(5p) 0.000156134 - 3.096956429
64 C3 Val(2p) 1.191652261 - -0.278548287
65 C3 Ryd(4p) 0.007179937 - 0.917263097
66 C3 Ryd(3p) 0.000209044 - 0.250996864
67 C3 Ryd(5p) 0.000063080 - 3.171001036
68 C3 Val(2p) 0.976173668 - -0.318007352
69 C3 Ryd(4p) 0.000680278 - 0.377380954
70 C3 Ryd(3p) 0.000126505 - 0.269747266
71 C3 Ryd(5p) 0.000045547 - 2.489294077
72 C3 Ryd(3d) 0.000957330 - 1.878518521
73 C3 Ryd(4d) 0.000470720 - 3.332638729
74 C3 Ryd(3d) 0.000325639 - 1.283402323
75 C3 Ryd(4d) 0.000098358 - 2.918824795
76 C3 Ryd(3d) 0.000851773 - 1.136851652
77 C3 Ryd(4d) 0.000059325 - 2.837092374
78 C3 Ryd(3d) 0.000682244 - 1.928850918
79 C3 Ryd(4d) 0.000668193 - 3.371212223
80 C3 Ryd(3d) 0.001287952 - 1.540955187
81 C3 Ryd(4d) 0.000065938 - 3.067396637
82 C4 Cor(1S) 1.999113152 - -10.280591856
83 C4 Val(2S) 0.980524940 - -0.417655849
84 C4 Ryd(3S) 0.000979634 - 0.882869257
85 C4 Ryd(4S) 0.000126671 - 1.898273984
86 C4 Ryd(5S) 0.000011394 - 20.506101135
87 C4 Val(2p) 1.153952565 - -0.281088235
88 C4 Ryd(4p) 0.006293409 - 0.856404079
89 C4 Ryd(3p) 0.000217835 - 0.317389487
90 C4 Ryd(5p) 0.000052574 - 3.245515280
91 C4 Val(2p) 1.035627346 - -0.262447141
92 C4 Ryd(4p) 0.003248877 - 0.680319939
93 C4 Ryd(3p) 0.000370335 - 0.534837449
94 C4 Ryd(5p) 0.000139059 - 3.201269968
95 C4 Val(2p) 0.802866131 - -0.327434304
96 C4 Ryd(4p) 0.000442571 - 0.373390228
97 C4 Ryd(3p) 0.000160961 - 0.323278766
98 C4 Ryd(5p) 0.000019213 - 2.430292952
99 C4 Ryd(3d) 0.000799886 - 1.788067307
100 C4 Ryd(4d) 0.000311056 - 3.405173048
101 C4 Ryd(3d) 0.000959132 - 1.042672689
102 C4 Ryd(4d) 0.000109668 - 2.905631820
103 C4 Ryd(3d) 0.000413957 - 1.136119168
104 C4 Ryd(4d) 0.000089835 - 2.978693608
105 C4 Ryd(3d) 0.001100400 - 1.774186849
106 C4 Ryd(4d) 0.000668658 - 3.412531973
107 C4 Ryd(3d) 0.001324238 - 1.432568903
108 C4 Ryd(4d) 0.000039574 - 3.120433746
109 C5 Cor(1S) 1.999033346 - -10.297202302
110 C5 Val(2S) 0.842897327 - -0.345848479
111 C5 Ryd(3S) 0.001013017 - 1.239313725
112 C5 Ryd(4S) 0.000119918 - 3.152154738
113 C5 Ryd(5S) 0.000020642 - 17.957827949
114 C5 Val(2p) 1.012894884 - -0.272258164
115 C5 Ryd(4p) 0.005843425 - 1.029224857
116 C5 Ryd(3p) 0.000402301 - 0.499070971
117 C5 Ryd(5p) 0.000136975 - 2.717571236
118 C5 Val(2p) 1.027838439 - -0.278630809
119 C5 Ryd(4p) 0.005897480 - 0.992477605
120 C5 Ryd(3p) 0.000342009 - 0.444975277
121 C5 Ryd(5p) 0.000112675 - 2.703523208
122 C5 Val(2p) 0.967094306 - -0.322157815
123 C5 Ryd(4p) 0.000554528 - 0.452332021
124 C5 Ryd(3p) 0.000403123 - 0.355581343
125 C5 Ryd(5p) 0.000093270 - 2.377808125
126 C5 Ryd(3d) 0.000545596 - 2.152908849
127 C5 Ryd(4d) 0.001034014 - 3.276035811
128 C5 Ryd(3d) 0.001217628 - 1.683750845
129 C5 Ryd(4d) 0.000152431 - 2.605045222
130 C5 Ryd(3d) 0.000739450 - 1.665311370
131 C5 Ryd(4d) 0.000110660 - 2.567636604
132 C5 Ryd(3d) 0.000622209 - 2.276721043
133 C5 Ryd(4d) 0.001063022 - 3.286162488
134 C5 Ryd(3d) 0.000814343 - 1.940886003
135 C5 Ryd(4d) 0.000202270 - 2.797983503
136 C6 Cor(1S) 1.999033030 - -10.263919835
137 C6 Val(2S) 0.965696648 - -0.406062926
138 C6 Ryd(3S) 0.001338784 - 0.810215944
139 C6 Ryd(4S) 0.000180349 - 1.420598034
140 C6 Ryd(5S) 0.000016098 - 21.343031768
141 C6 Val(2p) 1.027099994 - -0.262487417
142 C6 Ryd(4p) 0.004060430 - 0.761098923
143 C6 Ryd(3p) 0.000378701 - 0.413985610
144 C6 Ryd(5p) 0.000150426 - 3.314403949
145 C6 Val(2p) 1.167399125 - -0.279785021
146 C6 Ryd(4p) 0.004614903 - 0.878665124
147 C6 Ryd(3p) 0.000332736 - 0.208534590
148 C6 Ryd(5p) 0.000102544 - 3.366184369
149 C6 Val(2p) 0.887833038 - -0.324200958
150 C6 Ryd(4p) 0.002394860 - 0.353095686
151 C6 Ryd(3p) 0.000387030 - 0.242475862
152 C6 Ryd(5p) 0.000047369 - 2.684665141
153 C6 Ryd(3d) 0.000967573 - 1.600635708
154 C6 Ryd(4d) 0.000281400 - 3.483199122
155 C6 Ryd(3d) 0.000530596 - 1.152090432
156 C6 Ryd(4d) 0.000130993 - 3.129916862
157 C6 Ryd(3d) 0.000786030 - 0.990753941
158 C6 Ryd(4d) 0.000098936 - 3.036742807
159 C6 Ryd(3d) 0.000975028 - 1.843052333
160 C6 Ryd(4d) 0.000574974 - 3.530167678
161 C6 Ryd(3d) 0.001690502 - 1.394658057
162 C6 Ryd(4d) 0.000062570 - 3.238576107
163 H7 Val(1S) 0.740633712 - -0.137326471
164 H7 Ryd(2S) 0.001215524 - 1.080586431
165 H7 Ryd(3S) 0.000131808 - 1.527054039
166 H7 Ryd(2p) 0.000074451 - 2.406961340
167 H7 Ryd(2p) 0.000415500 - 2.697546554
168 H7 Ryd(2p) 0.000218781 - 1.829128017
169 N8 Cor(1S) 1.999380439 - -14.340789503
170 N8 Val(2S) 1.281154850 - -0.728113430
171 N8 Ryd(3S) 0.000270076 - 0.901983811
172 N8 Ryd(4S) 0.000056407 - 1.004508799
173 N8 Ryd(5S) 0.000000837 - 35.208451000
174 N8 Val(2p) 1.354925342 - -0.412554309
175 N8 Ryd(3p) 0.002449849 - 0.578198780
176 N8 Ryd(4p) 0.000228235 - 0.597024607
177 N8 Ryd(5p) 0.000046168 - 4.331408465
178 N8 Val(2p) 1.365801507 - -0.410050061
179 N8 Ryd(4p) 0.002217602 - 0.675708127
180 N8 Ryd(3p) 0.000197313 - 0.574193085
181 N8 Ryd(5p) 0.000055006 - 4.328687521
182 N8 Val(2p) 1.730232173 - -0.433695729
183 N8 Ryd(3p) 0.004728940 - 0.290336733
184 N8 Ryd(4p) 0.000109901 - 0.517803080
185 N8 Ryd(5p) 0.000004406 - 3.669243313
186 N8 Ryd(3d) 0.002404605 - 1.576674548
187 N8 Ryd(4d) 0.000023418 - 4.781371260
188 N8 Ryd(3d) 0.000858251 - 1.226437339
189 N8 Ryd(4d) 0.000028767 - 4.555054963
190 N8 Ryd(3d) 0.000334273 - 1.130370799
191 N8 Ryd(4d) 0.000023566 - 4.482691533
192 N8 Ryd(3d) 0.000999798 - 1.585820471
193 N8 Ryd(4d) 0.000190908 - 4.863362348
194 N8 Ryd(3d) 0.002032463 - 1.378273682
195 N8 Ryd(4d) 0.000025490 - 4.635195514
196 H9 Val(1S) 0.583803488 - -0.077939437
197 H9 Ryd(3S) 0.000474202 - 1.470593520
198 H9 Ryd(2S) 0.000186208 - 1.254267790
199 H9 Ryd(2p) 0.000163953 - 2.248950483
200 H9 Ryd(2p) 0.000295736 - 2.682482683
201 H9 Ryd(2p) 0.000622156 - 1.755549016
202 H10 Val(1S) 0.586960294 - -0.081319087
203 H10 Ryd(3S) 0.000507007 - 1.415208919
204 H10 Ryd(2S) 0.000185773 - 1.296296651
205 H10 Ryd(2p) 0.000287593 - 2.562145107
206 H10 Ryd(2p) 0.000156162 - 2.305029916
207 H10 Ryd(2p) 0.000620861 - 1.819341691
208 H11 Val(1S) 0.763529887 - -0.151724399
209 H11 Ryd(2S) 0.000492941 - 1.118312184
210 H11 Ryd(3S) 0.000132743 - 1.579513089
211 H11 Ryd(2p) 0.000368428 - 2.620197268
212 H11 Ryd(2p) 0.000086040 - 2.419237607
213 H11 Ryd(2p) 0.000178742 - 1.780652179
214 H12 Val(1S) 0.742824299 - -0.126697773
215 H12 Ryd(2S) 0.000439427 - 0.988812691
216 H12 Ryd(3S) 0.000157399 - 1.700084749
217 H12 Ryd(2p) 0.000061800 - 2.387042067
218 H12 Ryd(2p) 0.000368757 - 2.681975710
219 H12 Ryd(2p) 0.000193972 - 1.775713067
220 H13 Val(1S) 0.734242598 - -0.125743611
221 H13 Ryd(2S) 0.000875751 - 1.134243169
222 H13 Ryd(3S) 0.000146446 - 1.469493551
223 H13 Ryd(2p) 0.000265207 - 2.556371150
224 H13 Ryd(2p) 0.000213157 - 2.502968508
225 H13 Ryd(2p) 0.000154352 - 1.813921302
226 N14 Cor(1S) 1.999560910 - -14.594953424
227 N14 Val(2S) 1.087432377 - -0.708819082
228 N14 Ryd(4S) 0.006392398 - 0.965051801
229 N14 Ryd(3S) 0.000388487 - 0.834048099
230 N14 Ryd(5S) 0.000011816 - 34.849543150
231 N14 Val(2p) 1.147560188 - -0.469968825
232 N14 Ryd(4p) 0.010669020 - 0.747942430
233 N14 Ryd(3p) 0.001265045 - 0.498756844
234 N14 Ryd(5p) 0.000028491 - 3.935606296
235 N14 Val(2p) 1.018052403 - -0.441764825
236 N14 Ryd(4p) 0.018936511 - 0.830876489
237 N14 Ryd(3p) 0.000339394 - 0.399928497
238 N14 Ryd(5p) 0.000043451 - 4.357783998
239 N14 Val(2p) 1.158876839 - -0.495911341
240 N14 Ryd(4p) 0.003205462 - 0.555122678
241 N14 Ryd(3p) 0.000524262 - 0.410581635
242 N14 Ryd(5p) 0.000040500 - 3.568628916
243 N14 Ryd(3d) 0.004289736 - 2.269740667
244 N14 Ryd(4d) 0.000113229 - 4.655506402
245 N14 Ryd(3d) 0.000938576 - 1.681877272
246 N14 Ryd(4d) 0.000042054 - 4.340986061
247 N14 Ryd(3d) 0.004328113 - 1.830569418
248 N14 Ryd(4d) 0.000032795 - 4.312825090
249 N14 Ryd(3d) 0.004308933 - 2.265014598
250 N14 Ryd(4d) 0.000086386 - 4.665275730
251 N14 Ryd(3d) 0.001071643 - 1.780975108
252 N14 Ryd(4d) 0.000119732 - 4.378151925
253 O15 Cor(1S) 1.999778812 - -19.118903566
254 O15 Val(2S) 1.740773703 - -1.079042751
255 O15 Ryd(3S) 0.001601046 - 1.141319013
256 O15 Ryd(4S) 0.000200253 - 1.772959864
257 O15 Ryd(5S) 0.000000231 - 49.216473416
258 O15 Val(2p) 1.538134868 - -0.453122799
259 O15 Ryd(3p) 0.001732116 - 0.628566440
260 O15 Ryd(4p) 0.000117516 - 0.719262581
261 O15 Ryd(5p) 0.000043394 - 5.007715910
262 O15 Val(2p) 1.551671964 - -0.455602688
263 O15 Ryd(3p) 0.002512599 - 0.608852408
264 O15 Ryd(4p) 0.000166064 - 0.869473682
265 O15 Ryd(5p) 0.000050035 - 5.001281048
266 O15 Val(2p) 1.449089572 - -0.456425500
267 O15 Ryd(3p) 0.001715440 - 0.499428956
268 O15 Ryd(4p) 0.000163851 - 0.753151668
269 O15 Ryd(5p) 0.000003826 - 4.720073410
270 O15 Ryd(3d) 0.004263740 - 1.959515954
271 O15 Ryd(4d) 0.000027933 - 6.806336866
272 O15 Ryd(3d) 0.002782749 - 1.586858244
273 O15 Ryd(4d) 0.000028680 - 6.610433397
274 O15 Ryd(3d) 0.001883438 - 1.596748734
275 O15 Ryd(4d) 0.000016184 - 6.610138459
276 O15 Ryd(3d) 0.004323386 - 1.838450383
277 O15 Ryd(4d) 0.000045728 - 6.836752003
278 O15 Ryd(3d) 0.001540465 - 1.633522805
279 O15 Ryd(4d) 0.000013152 - 6.617395107
280 O16 Cor(1S) 1.999777785 - -19.119670267
281 O16 Val(2S) 1.740541482 - -1.079281211
282 O16 Ryd(3S) 0.001741609 - 1.135776988
283 O16 Ryd(4S) 0.000187679 - 1.783816309
284 O16 Ryd(5S) 0.000000227 - 49.177527683
285 O16 Val(2p) 1.811906624 - -0.468362894
286 O16 Ryd(3p) 0.002971922 - 0.622233754
287 O16 Ryd(4p) 0.000143855 - 0.884618516
288 O16 Ryd(5p) 0.000009465 - 4.846173585
289 O16 Val(2p) 1.289128599 - -0.441968423
290 O16 Ryd(3p) 0.001297661 - 0.597212590
291 O16 Ryd(4p) 0.000130860 - 0.719517765
292 O16 Ryd(5p) 0.000089917 - 5.166634026
293 O16 Val(2p) 1.438521792 - -0.456475382
294 O16 Ryd(3p) 0.001673293 - 0.498633085
295 O16 Ryd(4p) 0.000166653 - 0.754142247
296 O16 Ryd(5p) 0.000005555 - 4.725358405
297 O16 Ryd(3d) 0.004038593 - 1.837042829
298 O16 Ryd(4d) 0.000040118 - 6.832224863
299 O16 Ryd(3d) 0.000377256 - 1.455675020
300 O16 Ryd(4d) 0.000006565 - 6.497148177
301 O16 Ryd(3d) 0.004264771 - 1.742363488
302 O16 Ryd(4d) 0.000035425 - 6.723059546
303 O16 Ryd(3d) 0.004384454 - 1.955099766
304 O16 Ryd(4d) 0.000029727 - 6.807124007
305 O16 Ryd(3d) 0.001657313 - 1.629514694
306 O16 Ryd(4d) 0.000015211 - 6.615338541
307 H17 Val(1S) 0.645275581 - -0.187102269
308 H17 Ryd(2S) 0.001053099 - 0.745099116
309 H17 Ryd(3S) 0.000054492 - 1.763692874
310 H17 Ryd(2p) 0.000126923 - 2.057840154
311 H17 Ryd(2p) 0.000230110 - 2.065785059
312 H17 Ryd(2p) 0.000370711 - 2.632605270

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(31.87%)p2.14(68.06%)d0.00(0.07%) 1.053428760 - -0.355545493
2 BD(1)C2(C1) 2s(31.86%)p2.13(68.01%)d0.00(0.13%) 0.941748139 - -0.298556324
3 BD(1)C1(C6) 1s(32.40%)p2.08(67.53%)d0.00(0.07%) 1.044123943 - -0.351574753
4 BD(1)C6(C1) 6s(33.10%)p2.02(66.77%)d0.00(0.12%) 0.949243594 - -0.298485983
5 BD(1)C1(N14) 1s(18.10%)p4.52(81.76%)d0.01(0.14%) 0.875462791 - -0.356876632
6 BD(1)N14(C1) 14s(30.25%)p2.30(69.70%)d0.00(0.05%) 1.261860390 - -0.593691526
7 BD(1)C1(H17) 1s(17.71%)p4.64(82.17%)d0.01(0.12%) 1.217885061 - -0.389644111
8 BD(1)H17(C1) 17s(99.96%)p0.00(0.04%) 0.645571793 - -0.185473704
9 BD(1)C2(C3) 2s(37.02%)p1.70(62.86%)d0.00(0.11%) 0.992791081 - -0.273002177
10 BD(1)C3(C2) 3s(35.81%)p1.79(64.07%)d0.00(0.11%) 1.001279113 - -0.280085353
11 BD(2)C2(C3) 2s(0.08%)p99.99(99.83%)d1.09(0.09%) 0.804871396 - -0.324706167
12 BD(2)C3(C2) 3s(0.01%)p1.00(99.93%)d0.00(0.06%) 0.970845450 - -0.319803017
13 BD(1)C2(H13) 2s(30.88%)p2.24(69.07%)d0.00(0.05%) 1.253236256 - -0.361501435
14 BD(1)H13(C2) 13s(99.95%)p0.00(0.05%) 0.734612629 - -0.123002698
15 BD(1)C3(C4) 3s(34.30%)p1.91(65.58%)d0.00(0.12%) 0.995083051 - -0.290492682
16 BD(1)C4(C3) 4s(36.71%)p1.72(63.19%)d0.00(0.10%) 0.999265856 - -0.292838702
17 BD(1)C3(H12) 3s(29.78%)p2.36(70.17%)d0.00(0.04%) 1.246697987 - -0.350734441
18 BD(1)H12(C3) 12s(99.96%)p0.00(0.04%) 0.743166694 - -0.124500564
19 BD(1)C4(C5) 4s(34.79%)p1.87(65.09%)d0.00(0.13%) 0.973409259 - -0.293705240
20 BD(1)C5(C4) 5s(33.33%)p2.00(66.61%)d0.00(0.06%) 1.027376313 - -0.315459539
21 BD(1)C4(H11) 4s(28.34%)p2.53(71.60%)d0.00(0.05%) 1.225521126 - -0.356331666
22 BD(1)H11(C4) 11s(99.96%)p0.00(0.04%) 0.763882487 - -0.149636914
23 BD(1)C5(C6) 5s(35.70%)p1.80(64.25%)d0.00(0.05%) 1.026398005 - -0.301315743
24 BD(1)C6(C5) 6s(36.44%)p1.74(63.42%)d0.00(0.15%) 0.969372182 - -0.270319641
25 BD(2)C5(C6) 5s(0.01%)p1.00(99.93%)d0.00(0.06%) 0.964254835 - -0.324304807
26 BD(2)C6(C5) 6s(0.09%)p99.99(99.81%)d1.09(0.10%) 0.891179015 - -0.326470872
27 BD(1)C5(N8) 5s(30.64%)p2.26(69.28%)d0.00(0.08%) 0.838177557 - -0.267169841
28 BD(1)N8(C5) 8s(39.68%)p1.52(60.14%)d0.00(0.19%) 1.171779655 - -0.488939772
29 BD(1)C6(H7) 6s(30.18%)p2.31(69.77%)d0.00(0.05%) 1.244973877 - -0.359545102
30 BD(1)H7(C6) 7s(99.95%)p0.00(0.05%) 0.741003846 - -0.134182866
31 BD(1)N8(H9) 8s(29.67%)p2.37(70.21%)d0.00(0.12%) 1.410330458 - -0.522335375
32 BD(1)H9(N8) 9s(99.96%)p0.00(0.04%) 0.584054905 - -0.073879090
33 BD(1)N8(H10) 8s(29.70%)p2.36(70.18%)d0.00(0.12%) 1.407412792 - -0.522348405
34 BD(1)H10(N8) 10s(99.96%)p0.00(0.04%) 0.587206672 - -0.077257368
35 BD(1)N14(O15) 14s(34.83%)p1.87(65.07%)d0.00(0.10%) 1.001785689 - -0.505295901
36 BD(1)O15(N14) 15s(25.30%)p2.93(74.24%)d0.02(0.45%) 1.048767175 - -0.524210400
37 BD(1)N14(O16) 14s(34.62%)p1.89(65.28%)d0.00(0.10%) 1.002513249 - -0.505209167
38 BD(1)O16(N14) 16s(25.37%)p2.92(74.17%)d0.02(0.45%) 1.048802599 - -0.524709035
39 BD(2)N14(O16) 14s(0.21%)p99.99(99.58%)d0.99(0.21%) 1.157736076 - -0.495297044
40 BD(2)O16(N14) 16s(0.11%)p99.99(99.55%)d3.10(0.34%) 1.418179970 - -0.456968180
41 CR(1)C1 s(100.00%)p0.00(0.00%) 1.998911455 - -10.310092596
42 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999109324 - -10.269463409
43 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999138288 - -10.246745116
44 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999113676 - -10.280835922
45 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999034792 - -10.297220107
46 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999034071 - -10.264131189
47 CR(1)N8 s(100.00%)p0.00(0.00%) 1.999379796 - -14.341296342
48 CR(1)N14 s(100.00%)p0.00(0.00%) 1.999561578 - -14.594552497
49 CR(1)O15 s(100.00%)p0.00(0.00%) 1.999777490 - -19.120016029
50 CR(1)O16 s(100.00%)p0.00(0.00%) 1.999776492 - -19.120782575
51 LP*(1)C4 s(0.01%)p1.00(99.88%)d0.00(0.11%) 0.781954769 - -0.328731313
52 LP(1)N8 s(0.73%)p99.99(99.24%)d0.04(0.03%) 1.753859564 - -0.439669912
53 LP(1)O15 s(74.27%)p0.35(25.69%)d0.00(0.04%) 1.977396092 - -0.978737200
54 LP(2)O15 s(0.31%)p99.99(99.46%)d0.75(0.23%) 1.851165793 - -0.473751020
55 LP(3)O15 s(0.14%)p99.99(99.53%)d2.26(0.33%) 1.419418037 - -0.457844971
56 LP(1)O16 s(74.22%)p0.35(25.74%)d0.00(0.04%) 1.977460390 - -0.979036681
57 LP(2)O16 s(0.33%)p99.99(99.44%)d0.70(0.23%) 1.852366633 - -0.474407140
58 RY*(1)C1 s(0.01%)p1.00(97.02%)d0.03(2.97%) 0.007676373 - 0.739691137
59 RY*(2)C1 s(0.45%)p99.99(94.01%)d12.38(5.55%) 0.005742133 - 0.710266533
60 RY*(3)C1 s(57.46%)p0.36(20.61%)d0.38(21.93%) 0.001835775 - 1.285228909
61 RY*(4)C1 s(17.12%)p1.51(25.86%)d3.33(57.01%) 0.001293804 - 1.072623755
62 RY*(5)C1 s(1.94%)p21.67(42.00%)d28.92(56.06%) 0.000859421 - 1.004874360
63 RY*(6)C1 s(2.77%)p5.31(14.74%)d29.73(82.48%) 0.000605190 - 1.185493472
64 RY*(7)C1 s(2.04%)p23.47(47.82%)d24.61(50.14%) 0.000464284 - 1.367554076
65 RY*(8)C1 s(0.45%)p62.11(27.93%)d99.99(71.62%) 0.000414429 - 2.580032956
66 RY*(9)C1 s(4.26%)p3.46(14.72%)d19.03(81.02%) 0.000394590 - 1.810670745
67 RY*(10)C1 s(18.95%)p0.92(17.50%)d3.35(63.56%) 0.000216658 - 2.725789351
68 RY*(11)C1 s(21.52%)p2.36(50.82%)d1.29(27.67%) 0.000138611 - 1.001305380
69 RY*(12)C1 s(0.59%)p69.57(41.10%)d98.71(58.31%) 0.000108488 - 2.337041648
70 RY*(13)C1 s(0.96%)p65.83(63.10%)d37.49(35.94%) 0.000074633 - 1.181043091
71 RY*(14)C1 s(16.07%)p2.32(37.32%)d2.90(46.61%) 0.000083999 - 2.279681914
72 RY*(15)C1 s(12.60%)p4.28(53.88%)d2.66(33.52%) 0.000034727 - 3.204302560
73 RY*(16)C1 s(7.73%)p4.78(36.98%)d7.15(55.29%) 0.000018483 - 2.412475756
74 RY*(17)C1 s(0.21%)p99.99(33.74%)d99.99(66.05%) 0.000021242 - 2.526969455
75 RY*(18)C1 s(26.64%)p1.86(49.66%)d0.89(23.70%) 0.000003038 - 1.418489530
76 RY*(19)C1 s(7.10%)p11.46(81.30%)d1.64(11.61%) 0.000002877 - 2.454317062
77 RY*(20)C1 s(4.70%)p7.35(34.52%)d12.94(60.78%) 0.000003958 - 2.745452648
78 RY*(21)C1 s(94.94%)p0.03(2.54%)d0.03(2.52%) 0.000000313 - 20.075990253
79 RY*(22)C1 s(1.42%)p9.36(13.33%)d59.88(85.25%) 0.000004834 - 3.114334625
80 RY*(1)C2 s(0.69%)p99.99(90.52%)d12.73(8.79%) 0.005194342 - 1.026534132
81 RY*(2)C2 s(0.63%)p99.99(95.26%)d6.56(4.11%) 0.003379950 - 0.654183445
82 RY*(3)C2 s(11.28%)p6.83(77.08%)d1.03(11.63%) 0.001905039 - 0.685864394
83 RY*(4)C2 s(20.69%)p2.73(56.55%)d1.10(22.76%) 0.000735075 - 1.093276432
84 RY*(5)C2 s(34.88%)p0.26(9.16%)d1.60(55.97%) 0.000602661 - 0.920395128
85 RY*(6)C2 s(2.85%)p8.24(23.46%)d25.88(73.69%) 0.000443354 - 1.462950892
86 RY*(7)C2 s(15.30%)p1.04(15.85%)d4.50(68.85%) 0.000285414 - 1.748268138
87 RY*(8)C2 s(26.53%)p1.22(32.44%)d1.55(41.03%) 0.000285628 - 2.127796026
88 RY*(9)C2 s(29.74%)p1.52(45.13%)d0.85(25.13%) 0.000158944 - 1.844751077
89 RY*(10)C2 s(8.86%)p3.47(30.72%)d6.82(60.42%) 0.000097985 - 1.622137146
90 RY*(11)C2 s(10.14%)p5.27(53.47%)d3.59(36.39%) 0.000066336 - 1.992911494
91 RY*(12)C2 s(12.61%)p2.08(26.23%)d4.85(61.17%) 0.000053241 - 2.073679553
92 RY*(13)C2 s(0.63%)p71.03(45.02%)d85.74(54.35%) 0.000049528 - 1.990026168
93 RY*(14)C2 s(21.35%)p1.49(31.73%)d2.20(46.92%) 0.000006393 - 2.275320217
94 RY*(15)C2 s(3.61%)p1.85(6.68%)d24.88(89.72%) 0.000011182 - 2.794585074
95 RY*(16)C2 s(2.74%)p12.43(34.01%)d23.11(63.26%) 0.000011765 - 1.421379830
96 RY*(17)C2 s(3.31%)p18.31(60.59%)d10.91(36.10%) 0.000012842 - 3.134805435
97 RY*(18)C2 s(0.73%)p8.63(6.31%)d99.99(92.96%) 0.000010629 - 2.580990137
98 RY*(19)C2 s(2.81%)p21.91(61.63%)d12.64(35.56%) 0.000008996 - 1.823482225
99 RY*(20)C2 s(1.51%)p57.56(86.83%)d7.73(11.67%) 0.000004483 - 2.671755634
100 RY*(21)C2 s(88.35%)p0.11(9.85%)d0.02(1.79%) 0.000001071 - 19.408943652
101 RY*(22)C2 s(0.92%)p1.86(1.71%)d99.99(97.37%) 0.000004128 - 3.161076723
102 RY*(1)C3 s(0.07%)p99.99(90.89%)d99.99(9.04%) 0.006620117 - 1.028339818
103 RY*(2)C3 s(0.31%)p99.99(99.25%)d1.42(0.44%) 0.002422604 - 1.056629060
104 RY*(3)C3 s(6.67%)p6.00(40.03%)d7.99(53.29%) 0.000649263 - 1.580880898
105 RY*(4)C3 s(63.49%)p0.15(9.76%)d0.42(26.74%) 0.000549152 - 1.813535974
106 RY*(5)C3 s(0.62%)p8.15(5.06%)d99.99(94.32%) 0.000403746 - 1.530902331
107 RY*(6)C3 s(0.88%)p98.88(87.12%)d13.62(12.00%) 0.000298233 - 0.393276546
108 RY*(7)C3 s(22.49%)p0.39(8.85%)d3.05(68.67%) 0.000233506 - 1.577280459
109 RY*(8)C3 s(32.77%)p0.55(18.08%)d1.50(49.15%) 0.000127042 - 1.644161660
110 RY*(9)C3 s(26.34%)p0.35(9.14%)d2.45(64.52%) 0.000128714 - 1.546557360
111 RY*(10)C3 s(6.42%)p3.81(24.49%)d10.75(69.08%) 0.000074219 - 1.692974615
112 RY*(11)C3 s(1.15%)p13.53(15.58%)d72.33(83.27%) 0.000051374 - 2.488775204
113 RY*(12)C3 s(1.15%)p8.25(9.51%)d77.53(89.34%) 0.000039205 - 2.010224966
114 RY*(13)C3 s(5.88%)p11.16(65.64%)d4.84(28.48%) 0.000022169 - 3.338262177
115 RY*(14)C3 s(3.50%)p12.52(43.81%)d15.06(52.69%) 0.000014784 - 2.394231169
116 RY*(15)C3 s(23.65%)p2.46(58.08%)d0.77(18.28%) 0.000015477 - 4.942501305
117 RY*(16)C3 s(11.73%)p6.33(74.25%)d1.20(14.03%) 0.000013022 - 4.121898660
118 RY*(17)C3 s(28.68%)p0.26(7.58%)d2.22(63.75%) 0.000005742 - 2.663267727
119 RY*(18)C3 s(0.95%)p4.12(3.93%)d99.63(95.11%) 0.000000232 - 3.265501565
120 RY*(19)C3 s(59.04%)p0.56(32.98%)d0.14(7.98%) 0.000002071 - 12.628267835
121 RY*(20)C3 s(0.24%)p99.99(93.10%)d27.20(6.66%) 0.000000761 - 0.402563319
122 RY*(21)C3 s(0.34%)p99.99(97.07%)d7.58(2.59%) 0.000001609 - 2.578315091
123 RY*(22)C3 s(3.71%)p1.63(6.04%)d24.30(90.24%) 0.000000424 - 3.030128188
124 RY*(1)C4 s(0.03%)p99.99(91.72%)d99.99(8.25%) 0.005896423 - 1.019676094
125 RY*(2)C4 s(0.46%)p99.99(96.48%)d6.63(3.06%) 0.002084478 - 0.944777751
126 RY*(3)C4 s(27.91%)p0.18(5.14%)d2.40(66.95%) 0.000817762 - 1.670476508
127 RY*(4)C4 s(17.93%)p2.35(42.13%)d2.23(39.94%) 0.000482533 - 1.355572330
128 RY*(5)C4 s(0.08%)p16.50(1.32%)d99.99(98.60%) 0.000372307 - 1.990041482
129 RY*(6)C4 s(0.10%)p99.99(69.43%)d99.99(30.48%) 0.000328686 - 0.792640750
130 RY*(7)C4 s(57.84%)p0.14(8.30%)d0.59(33.86%) 0.000232698 - 1.044075729
131 RY*(8)C4 s(6.30%)p10.06(63.36%)d4.81(30.33%) 0.000137595 - 1.379976403
132 RY*(9)C4 s(8.44%)p5.91(49.92%)d4.93(41.63%) 0.000117285 - 1.549686014
133 RY*(10)C4 s(15.37%)p1.19(18.34%)d4.31(66.30%) 0.000090805 - 1.378223800
134 RY*(11)C4 s(11.18%)p2.43(27.21%)d5.51(61.60%) 0.000033497 - 3.558947280
135 RY*(12)C4 s(20.07%)p1.53(30.69%)d2.45(49.24%) 0.000036411 - 1.164306014
136 RY*(13)C4 s(11.92%)p5.95(70.86%)d1.45(17.23%) 0.000031639 - 2.534752224
137 RY*(14)C4 s(15.64%)p1.07(16.67%)d4.33(67.69%) 0.000008341 - 2.562793305
138 RY*(15)C4 s(14.02%)p4.03(56.48%)d2.10(29.50%) 0.000015655 - 4.243023341
139 RY*(16)C4 s(0.31%)p16.56(5.19%)d99.99(94.50%) 0.000000955 - 2.931700144
140 RY*(17)C4 s(0.32%)p99.99(99.15%)d1.65(0.53%) 0.000001154 - 2.430279849
141 RY*(18)C4 s(0.50%)p7.67(3.82%)d99.99(95.68%) 0.000002700 - 2.032147390
142 RY*(19)C4 s(5.24%)p8.55(44.85%)d9.52(49.90%) 0.000001952 - 1.513001980
143 RY*(20)C4 s(82.84%)p0.19(15.48%)d0.02(1.68%) 0.000000943 - 18.176018689
144 RY*(21)C4 s(1.51%)p54.71(82.45%)d10.64(16.04%) 0.000003640 - 0.760115280
145 RY*(22)C4 s(2.14%)p0.59(1.25%)d45.14(96.61%) 0.000000925 - 3.197014734
146 RY*(1)C5 s(0.06%)p99.99(91.39%)d99.99(8.55%) 0.005193347 - 1.209048357
147 RY*(2)C5 s(0.33%)p99.99(90.28%)d28.37(9.39%) 0.004922107 - 1.051356438
148 RY*(3)C5 s(0.16%)p38.39(6.08%)d99.99(93.76%) 0.002000538 - 1.773513808
149 RY*(4)C5 s(22.40%)p1.17(26.15%)d2.30(51.45%) 0.001179804 - 2.060586490
150 RY*(5)C5 s(0.71%)p53.91(38.37%)d85.59(60.92%) 0.001037601 - 2.653857977
151 RY*(6)C5 s(50.72%)p0.08(3.97%)d0.89(45.31%) 0.000574097 - 1.573656672
152 RY*(7)C5 s(19.07%)p1.01(19.33%)d3.23(61.60%) 0.000317771 - 1.514957097
153 RY*(8)C5 s(1.25%)p39.43(49.40%)d39.39(49.35%) 0.000203359 - 1.316379466
154 RY*(9)C5 s(9.17%)p2.13(19.55%)d7.77(71.28%) 0.000129258 - 2.551475199
155 RY*(10)C5 s(36.18%)p0.36(13.07%)d1.40(50.74%) 0.000105408 - 2.896591950
156 RY*(11)C5 s(5.96%)p6.89(41.07%)d8.89(52.97%) 0.000086008 - 1.710305617
157 RY*(12)C5 s(31.94%)p0.38(12.24%)d1.75(55.82%) 0.000057190 - 2.638114969
158 RY*(13)C5 s(3.58%)p9.71(34.77%)d17.22(61.65%) 0.000060216 - 2.188804039
159 RY*(14)C5 s(22.93%)p2.57(59.00%)d0.79(18.07%) 0.000026259 - 6.256868843
160 RY*(15)C5 s(26.29%)p2.30(60.50%)d0.50(13.21%) 0.000023932 - 2.648598150
161 RY*(16)C5 s(2.78%)p9.38(26.05%)d25.64(71.18%) 0.000016685 - 1.461737364
162 RY*(17)C5 s(56.48%)p0.54(30.77%)d0.23(12.75%) 0.000002982 - 11.689937740
163 RY*(18)C5 s(0.50%)p17.00(8.55%)d99.99(90.95%) 0.000009610 - 2.072462673
164 RY*(19)C5 s(4.92%)p15.47(76.11%)d3.86(18.97%) 0.000006700 - 2.533850084
165 RY*(20)C5 s(0.46%)p99.99(87.54%)d25.89(11.99%) 0.000001423 - 0.748560769
166 RY*(21)C5 s(0.34%)p99.99(98.30%)d4.06(1.36%) 0.000001821 - 2.482727617
167 RY*(22)C5 s(4.09%)p1.82(7.44%)d21.61(88.47%) 0.000001670 - 3.130283946
168 RY*(1)C6 s(0.16%)p99.99(90.02%)d60.70(9.81%) 0.004356209 - 1.011944133
169 RY*(2)C6 s(1.17%)p81.37(95.29%)d3.02(3.54%) 0.003737228 - 0.649319008
170 RY*(3)C6 s(21.78%)p3.26(70.95%)d0.33(7.27%) 0.002253960 - 0.697498905
171 RY*(4)C6 s(22.47%)p1.77(39.78%)d1.68(37.75%) 0.000720728 - 1.394992870
172 RY*(5)C6 s(22.83%)p1.46(33.25%)d1.92(43.92%) 0.000558084 - 1.006169022
173 RY*(6)C6 s(5.00%)p3.91(19.53%)d15.11(75.48%) 0.000447808 - 1.272197596
174 RY*(7)C6 s(32.43%)p0.58(18.67%)d1.51(48.90%) 0.000348750 - 1.105681209
175 RY*(8)C6 s(1.51%)p29.69(44.89%)d35.46(53.60%) 0.000233518 - 1.331810819
176 RY*(9)C6 s(0.63%)p85.90(54.51%)d70.68(44.85%) 0.000194920 - 2.627674164
177 RY*(10)C6 s(2.78%)p23.67(65.74%)d11.34(31.49%) 0.000161182 - 1.600738139
178 RY*(11)C6 s(18.06%)p2.01(36.32%)d2.53(45.62%) 0.000099317 - 1.808412372
179 RY*(12)C6 s(20.69%)p1.93(39.84%)d1.91(39.48%) 0.000075155 - 2.627361263
180 RY*(13)C6 s(3.33%)p16.27(54.20%)d12.75(42.46%) 0.000056755 - 1.991202659
181 RY*(14)C6 s(18.94%)p1.84(34.85%)d2.44(46.20%) 0.000037351 - 1.812970258
182 RY*(15)C6 s(2.08%)p14.79(30.74%)d32.34(67.19%) 0.000037303 - 1.722647720
183 RY*(16)C6 s(4.37%)p4.12(17.99%)d17.76(77.64%) 0.000013963 - 2.239380684
184 RY*(17)C6 s(0.08%)p99.99(98.06%)d23.23(1.86%) 0.000004415 - 2.649812439
185 RY*(18)C6 s(0.23%)p11.52(2.66%)d99.99(97.10%) 0.000002409 - 3.104685176
186 RY*(19)C6 s(91.83%)p0.06(5.59%)d0.03(2.59%) 0.000001888 - 20.066468810
187 RY*(20)C6 s(1.85%)p9.39(17.33%)d43.76(80.82%) 0.000011620 - 3.018463735
188 RY*(21)C6 s(23.25%)p0.61(14.23%)d2.69(62.52%) 0.000003230 - 2.641051351
189 RY*(22)C6 s(4.74%)p3.33(15.78%)d16.78(79.48%) 0.000006135 - 2.798762349
190 RY*(1)H7 s(99.04%)p0.01(0.96%) 0.001231435 - 1.080888064
191 RY*(2)H7 s(3.47%)p27.85(96.53%) 0.000229230 - 1.819424238
192 RY*(3)H7 s(75.98%)p0.32(24.02%) 0.000151460 - 1.948127036
193 RY*(4)H7 s(20.07%)p3.98(79.93%) 0.000044032 - 2.298410114
194 RY*(5)H7 s(1.50%)p65.87(98.50%) 0.000029773 - 2.391283325
195 RY*(1)N8 s(0.07%)p99.99(95.82%)d57.30(4.11%) 0.003075605 - 0.397940206
196 RY*(2)N8 s(0.20%)p99.99(93.11%)d32.99(6.69%) 0.001933821 - 1.101642281
197 RY*(3)N8 s(30.09%)p0.88(26.54%)d1.44(43.37%) 0.000332535 - 1.899069245
198 RY*(4)N8 s(0.36%)p91.21(32.99%)d99.99(66.65%) 0.000269070 - 1.370271735
199 RY*(5)N8 s(21.62%)p1.76(38.16%)d1.86(40.22%) 0.000200316 - 1.059741591
200 RY*(6)N8 s(9.13%)p6.14(56.05%)d3.81(34.82%) 0.000071045 - 2.052921936
201 RY*(7)N8 s(38.74%)p0.93(36.08%)d0.65(25.17%) 0.000049952 - 1.097093757
202 RY*(8)N8 s(0.78%)p8.48(6.61%)d99.99(92.61%) 0.000031389 - 0.902735740
203 RY*(9)N8 s(71.70%)p0.12(8.56%)d0.28(19.74%) 0.000018114 - 1.259148419
204 RY*(10)N8 s(7.25%)p11.04(80.06%)d1.75(12.69%) 0.000003154 - 3.065288251
205 RY*(11)N8 s(0.83%)p99.99(98.40%)d0.94(0.77%) 0.000003106 - 0.490930858
206 RY*(12)N8 s(6.14%)p11.81(72.48%)d3.48(21.38%) 0.000010746 - 0.925211923
207 RY*(13)N8 s(0.18%)p99.99(58.74%)d99.99(41.07%) 0.000009517 - 0.883189392
208 RY*(14)N8 s(1.82%)p0.59(1.08%)d53.33(97.10%) 0.000001742 - 4.749429641
209 RY*(15)N8 s(99.08%)p0.01(0.80%)d0.00(0.12%) 0.000000066 - 34.944167440
210 RY*(16)N8 s(0.12%)p12.13(1.45%)d99.99(98.43%) 0.000000390 - 4.580240231
211 RY*(17)N8 s(3.38%)p1.09(3.69%)d27.48(92.93%) 0.000001203 - 1.218501985
212 RY*(18)N8 s(0.04%)p20.14(0.76%)d99.99(99.20%) 0.000000125 - 4.496025424
213 RY*(19)N8 s(0.08%)p99.99(99.57%)d4.44(0.35%) 0.000000122 - 3.636657045
214 RY*(20)N8 s(0.47%)p12.17(5.69%)d99.99(93.84%) 0.000003478 - 4.572426121
215 RY*(21)N8 s(6.33%)p13.00(82.32%)d1.79(11.35%) 0.000002486 - 3.514125814
216 RY*(22)N8 s(1.80%)p0.72(1.29%)d53.69(96.90%) 0.000000341 - 4.665427519
217 RY*(1)H9 s(0.49%)p99.99(99.51%) 0.000642559 - 1.738663430
218 RY*(2)H9 s(89.49%)p0.12(10.51%) 0.000518103 - 1.418007731
219 RY*(3)H9 s(85.86%)p0.16(14.14%) 0.000210413 - 1.664748868
220 RY*(4)H9 s(13.30%)p6.52(86.70%) 0.000094564 - 2.158767148
221 RY*(5)H9 s(10.90%)p8.17(89.10%) 0.000025199 - 2.427595968
222 RY*(1)H10 s(0.78%)p99.99(99.22%) 0.000638971 - 1.741665070
223 RY*(2)H10 s(90.88%)p0.10(9.12%) 0.000547568 - 1.360118698
224 RY*(3)H10 s(86.73%)p0.15(13.27%) 0.000205697 - 1.658973388
225 RY*(4)H10 s(12.95%)p6.72(87.05%) 0.000096106 - 2.146502308
226 RY*(5)H10 s(8.71%)p10.48(91.29%) 0.000022676 - 2.486701099
227 RY*(1)H11 s(99.78%)p0.00(0.22%) 0.000494799 - 1.111097738
228 RY*(2)H11 s(75.65%)p0.32(24.35%) 0.000159361 - 2.039931899
229 RY*(3)H11 s(1.26%)p78.58(98.74%) 0.000166782 - 1.726890246
230 RY*(4)H11 s(3.63%)p26.51(96.37%) 0.000043429 - 2.364308375
231 RY*(5)H11 s(19.72%)p4.07(80.28%) 0.000041923 - 2.273596586
232 RY*(1)H12 s(97.52%)p0.03(2.48%) 0.000449826 - 1.090284272
233 RY*(2)H12 s(3.23%)p29.95(96.77%) 0.000190334 - 1.747521800
234 RY*(3)H12 s(87.70%)p0.14(12.30%) 0.000171113 - 1.929234284
235 RY*(4)H12 s(0.05%)p99.99(99.95%) 0.000039309 - 2.387713660
236 RY*(5)H12 s(11.54%)p7.66(88.46%) 0.000028377 - 2.376677060
237 RY*(1)H13 s(98.72%)p0.01(1.28%) 0.000888717 - 1.158956384
238 RY*(2)H13 s(57.68%)p0.73(42.32%) 0.000180777 - 1.873509353
239 RY*(3)H13 s(23.74%)p3.21(76.26%) 0.000154224 - 1.805933418
240 RY*(4)H13 s(10.42%)p8.60(89.58%) 0.000036233 - 2.344586347
241 RY*(5)H13 s(9.49%)p9.54(90.51%) 0.000024931 - 2.291271265
242 RY*(1)N14 s(0.00%)p1.00(97.30%)d0.03(2.69%) 0.018710475 - 0.851651664
243 RY*(2)N14 s(8.79%)p6.34(55.71%)d4.04(35.50%) 0.009248329 - 1.109714151
244 RY*(3)N14 s(0.08%)p8.06(0.63%)d99.99(99.29%) 0.007287400 - 1.726818784
245 RY*(4)N14 s(29.84%)p0.99(29.52%)d1.36(40.64%) 0.003729217 - 1.546962375
246 RY*(5)N14 s(0.05%)p65.23(3.13%)d99.99(96.82%) 0.003299441 - 2.225742531
247 RY*(6)N14 s(2.60%)p29.00(75.34%)d8.49(22.06%) 0.001921712 - 0.654509407
248 RY*(7)N14 s(57.37%)p0.57(32.55%)d0.18(10.09%) 0.000564859 - 1.418603797
249 RY*(8)N14 s(1.11%)p17.61(19.55%)d71.48(79.34%) 0.000174713 - 1.483153546
250 RY*(9)N14 s(0.77%)p99.99(79.74%)d25.36(19.49%) 0.000111403 - 1.834266832
251 RY*(10)N14 s(5.00%)p4.04(20.19%)d14.96(74.81%) 0.000052127 - 3.626088729
252 RY*(11)N14 s(5.26%)p6.37(33.50%)d11.65(61.24%) 0.000031992 - 1.801971290
253 RY*(12)N14 s(42.35%)p0.66(28.11%)d0.70(29.54%) 0.000034274 - 2.016140664
254 RY*(13)N14 s(98.12%)p0.00(0.46%)d0.01(1.42%) 0.000000548 - 33.731591147
255 RY*(14)N14 s(36.04%)p1.13(40.56%)d0.65(23.40%) 0.000007525 - 0.989066490
256 RY*(15)N14 s(0.71%)p99.99(90.30%)d12.75(8.99%) 0.000002440 - 3.755172461
257 RY*(16)N14 s(2.33%)p1.47(3.43%)d40.43(94.24%) 0.000003857 - 4.480614886
258 RY*(17)N14 s(0.74%)p99.99(91.63%)d10.28(7.63%) 0.000003790 - 3.727980037
259 RY*(18)N14 s(0.43%)p10.36(4.43%)d99.99(95.15%) 0.000004510 - 4.242282731
260 RY*(19)N14 s(2.98%)p31.25(92.97%)d1.36(4.05%) 0.000003190 - 0.451466698
261 RY*(20)N14 s(0.46%)p1.70(0.79%)d99.99(98.75%) 0.000005485 - 4.634027067
262 RY*(21)N14 s(0.04%)p99.99(96.63%)d89.90(3.33%) 0.000002535 - 3.548184360
263 RY*(22)N14 s(5.03%)p0.77(3.90%)d18.11(91.07%) 0.000001945 - 4.261412093
264 RY*(1)O15 s(12.17%)p7.00(85.25%)d0.21(2.57%) 0.003297446 - 0.657528272
265 RY*(2)O15 s(0.75%)p99.99(94.68%)d6.13(4.57%) 0.001629835 - 0.771959014
266 RY*(3)O15 s(43.97%)p0.91(40.13%)d0.36(15.90%) 0.000599898 - 0.961061095
267 RY*(4)O15 s(47.37%)p0.53(25.26%)d0.58(27.37%) 0.000228695 - 1.869004200
268 RY*(5)O15 s(11.47%)p5.06(58.05%)d2.66(30.48%) 0.000137607 - 1.045978311
269 RY*(6)O15 s(15.16%)p4.35(66.02%)d1.24(18.82%) 0.000100348 - 1.286182491
270 RY*(7)O15 s(8.73%)p2.50(21.80%)d7.96(69.47%) 0.000068162 - 2.419661546
271 RY*(8)O15 s(5.89%)p13.92(81.94%)d2.07(12.17%) 0.000008564 - 4.480177815
272 RY*(9)O15 s(0.47%)p99.99(85.23%)d30.22(14.30%) 0.000016287 - 1.360648286
273 RY*(10)O15 s(9.36%)p3.01(28.15%)d6.68(62.49%) 0.000014562 - 2.337519612
274 RY*(11)O15 s(13.29%)p6.36(84.45%)d0.17(2.27%) 0.000017352 - 0.804805538
275 RY*(12)O15 s(10.21%)p1.61(16.46%)d7.18(73.32%) 0.000011884 - 1.912560034
276 RY*(13)O15 s(9.62%)p0.77(7.43%)d8.62(82.95%) 0.000015872 - 1.750972961
277 RY*(14)O15 s(0.51%)p7.52(3.84%)d99.99(95.65%) 0.000000652 - 6.384571049
278 RY*(15)O15 s(99.80%)p0.00(0.11%)d0.00(0.09%) 0.000000014 - 49.144147197
279 RY*(16)O15 s(0.18%)p12.87(2.33%)d99.99(97.49%) 0.000000202 - 6.469448895
280 RY*(17)O15 s(1.23%)p3.74(4.60%)d76.52(94.17%) 0.000007405 - 1.611874839
281 RY*(18)O15 s(1.06%)p1.63(1.73%)d91.57(97.20%) 0.000000166 - 6.109970579
282 RY*(19)O15 s(0.07%)p99.99(99.30%)d9.80(0.64%) 0.000000351 - 4.671122360
283 RY*(20)O15 s(2.18%)p4.49(9.81%)d40.31(88.00%) 0.000000308 - 5.941086957
284 RY*(21)O15 s(6.46%)p12.89(83.32%)d1.58(10.22%) 0.000000457 - 4.498251402
285 RY*(22)O15 s(0.02%)p74.60(1.19%)d99.99(98.79%) 0.000000092 - 6.537640212
286 RY*(1)O16 s(14.01%)p5.95(83.32%)d0.19(2.67%) 0.003323932 - 0.664218282
287 RY*(2)O16 s(0.48%)p99.99(95.12%)d9.17(4.40%) 0.001982271 - 0.752386458
288 RY*(3)O16 s(47.54%)p0.80(38.19%)d0.30(14.28%) 0.000629583 - 0.953802518
289 RY*(4)O16 s(54.87%)p0.41(22.37%)d0.41(22.76%) 0.000211467 - 1.835455531
290 RY*(5)O16 s(4.72%)p12.61(59.55%)d7.57(35.73%) 0.000148918 - 1.135202515
291 RY*(6)O16 s(13.85%)p5.10(70.63%)d1.12(15.51%) 0.000098959 - 1.346503327
292 RY*(7)O16 s(6.98%)p4.12(28.78%)d9.20(64.24%) 0.000059615 - 2.310708949
293 RY*(8)O16 s(1.53%)p55.59(84.97%)d8.84(13.50%) 0.000035550 - 1.055794654
294 RY*(9)O16 s(2.97%)p5.76(17.08%)d26.95(79.95%) 0.000026407 - 1.665157226
295 RY*(10)O16 s(3.59%)p2.78(9.96%)d24.10(86.45%) 0.000011986 - 1.837786526
296 RY*(11)O16 s(99.91%)p0.00(0.07%)d0.00(0.03%) 0.000000027 - 49.265731988
297 RY*(12)O16 s(0.38%)p99.99(97.00%)d6.85(2.62%) 0.000000234 - 4.611561435
298 RY*(13)O16 s(10.94%)p7.01(76.75%)d1.12(12.30%) 0.000008729 - 0.937055266
299 RY*(14)O16 s(2.05%)p4.79(9.83%)d42.92(88.11%) 0.000000546 - 5.937884206
300 RY*(15)O16 s(15.11%)p4.69(70.89%)d0.93(14.01%) 0.000008860 - 4.253862182
301 RY*(16)O16 s(0.23%)p1.31(0.30%)d99.99(99.48%) 0.000000154 - 6.473149795
302 RY*(17)O16 s(0.27%)p19.29(5.22%)d99.99(94.51%) 0.000000662 - 1.841227094
303 RY*(18)O16 s(0.42%)p6.17(2.58%)d99.99(97.00%) 0.000000318 - 6.491258552
304 RY*(19)O16 s(18.30%)p1.71(31.23%)d2.76(50.47%) 0.000008209 - 1.663060738
305 RY*(20)O16 s(0.42%)p3.57(1.51%)d99.99(98.07%) 0.000000804 - 6.609525923
306 RY*(21)O16 s(1.29%)p73.38(94.91%)d2.94(3.80%) 0.000000965 - 4.757469664
307 RY*(22)O16 s(0.12%)p7.11(0.83%)d99.99(99.05%) 0.000000131 - 6.597578489
308 RY*(1)H17 s(96.07%)p0.04(3.93%) 0.001094091 - 0.811062293
309 RY*(2)H17 s(0.34%)p99.99(99.66%) 0.000233621 - 2.062537055
310 RY*(3)H17 s(5.64%)p16.72(94.36%) 0.000123402 - 2.209843702
311 RY*(4)H17 s(81.50%)p0.23(18.50%) 0.000052829 - 2.032528182
312 RY*(5)H17 s(16.49%)p5.06(83.51%) 0.000035180 - 2.147422675

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1846, 1847 1.973973509 - -0.891397946
2 BD(1)C1-C6 1848, 1849 1.975587118 - -0.892575070
3 BD(1)C1-N14 1850, 1851 1.959563703 - -0.909973528
4 BD(1)C1-H17 1852, 1853 1.847500884 - -0.705607876
5 BD(1)C2-C3 1854, 1855 1.979888914 - -0.937825847
6 BD(2)C2-C3 1856, 1857 1.630794506 - -0.470101417
7 BD(1)C2-H13 1858, 1859 1.976115205 - -0.729916062
8 BD(1)C3-C4 1860, 1861 1.981659367 - -0.921055491
9 BD(1)C3-H12 1862, 1863 1.975677928 - -0.715814277
10 BD(1)C4-C5 1864, 1865 1.975890338 - -0.908969743
11 BD(1)C4-H11 1866, 1867 1.979150439 - -0.733094898
12 BD(1)C5-C6 1868, 1869 1.974324503 - -0.929675609
13 BD(2)C5-C6 1870, 1871 1.586796308 - -0.470101750
14 BD(1)C5-N8 1872, 1873 1.990810455 - -1.039060001
15 BD(1)C6-H7 1874, 1875 1.974803050 - -0.727276868
16 BD(1)N8-H9 1876, 1877 1.988474967 - -0.841754083
17 BD(1)N8-H10 1878, 1879 1.988683584 - -0.843375213
18 BD(1)N14-O15 1880, 1881 1.994155506 - -1.302860595
19 BD(1)N14-O16 1882, 1883 1.994627434 - -1.302953410
20 BD(2)N14-O16 1884, 1885 1.992787052 - -0.645324095
21 CR(1)C1 1886 1.998911455 - -10.310092596
22 CR(1)C2 1887 1.999109324 - -10.269463409
23 CR(1)C3 1888 1.999138288 - -10.246745116
24 CR(1)C4 1889 1.999113676 - -10.280835922
25 CR(1)C5 1890 1.999034792 - -10.297220107
26 CR(1)C6 1891 1.999034071 - -10.264131189
27 CR(1)N8 1892 1.999379796 - -14.341296342
28 CR(1)N14 1893 1.999561578 - -14.594552497
29 CR(1)O15 1894 1.999777490 - -19.120016029
30 CR(1)O16 1895 1.999776492 - -19.120782575
31 LP*(1)C4 1896 0.781954769 - -0.328731313
32 LP(1)N8 1897 1.753859564 - -0.439669912
33 LP(1)O15 1898 1.977396092 - -0.978737200
34 LP(2)O15 1899 1.851165793 - -0.473751020
35 LP(3)O15 1900 1.419418037 - -0.457844971
36 LP(1)O16 1901 1.977460390 - -0.979036681
37 LP(2)O16 1902 1.852366633 - -0.474407140
38 RY*(1)C1 1903 0.007676373 - 0.739691137
39 RY*(2)C1 1904 0.005742133 - 0.710266533
40 RY*(3)C1 1905 0.001835775 - 1.285228909
41 RY*(4)C1 1906 0.001293804 - 1.072623755
42 RY*(5)C1 1907 0.000859421 - 1.004874360
43 RY*(6)C1 1908 0.000605190 - 1.185493472
44 RY*(7)C1 1909 0.000464284 - 1.367554076
45 RY*(8)C1 1910 0.000414429 - 2.580032956
46 RY*(9)C1 1911 0.000394590 - 1.810670745
47 RY*(10)C1 1912 0.000216658 - 2.725789351
48 RY*(11)C1 1913 0.000138611 - 1.001305380
49 RY*(12)C1 1914 0.000108488 - 2.337041648
50 RY*(13)C1 1915 0.000074633 - 1.181043091
51 RY*(14)C1 1916 0.000083999 - 2.279681914
52 RY*(15)C1 1917 0.000034727 - 3.204302560
53 RY*(16)C1 1918 0.000018483 - 2.412475756
54 RY*(17)C1 1919 0.000021242 - 2.526969455
55 RY*(18)C1 1920 0.000003038 - 1.418489530
56 RY*(19)C1 1921 0.000002877 - 2.454317062
57 RY*(20)C1 1922 0.000003958 - 2.745452648
58 RY*(21)C1 1923 0.000000313 - 20.075990253
59 RY*(22)C1 1924 0.000004834 - 3.114334625
60 RY*(1)C2 1925 0.005194342 - 1.026534132
61 RY*(2)C2 1926 0.003379950 - 0.654183445
62 RY*(3)C2 1927 0.001905039 - 0.685864394
63 RY*(4)C2 1928 0.000735075 - 1.093276432
64 RY*(5)C2 1929 0.000602661 - 0.920395128
65 RY*(6)C2 1930 0.000443354 - 1.462950892
66 RY*(7)C2 1931 0.000285414 - 1.748268138
67 RY*(8)C2 1932 0.000285628 - 2.127796026
68 RY*(9)C2 1933 0.000158944 - 1.844751077
69 RY*(10)C2 1934 0.000097985 - 1.622137146
70 RY*(11)C2 1935 0.000066336 - 1.992911494
71 RY*(12)C2 1936 0.000053241 - 2.073679553
72 RY*(13)C2 1937 0.000049528 - 1.990026168
73 RY*(14)C2 1938 0.000006393 - 2.275320217
74 RY*(15)C2 1939 0.000011182 - 2.794585074
75 RY*(16)C2 1940 0.000011765 - 1.421379830
76 RY*(17)C2 1941 0.000012842 - 3.134805435
77 RY*(18)C2 1942 0.000010629 - 2.580990137
78 RY*(19)C2 1943 0.000008996 - 1.823482225
79 RY*(20)C2 1944 0.000004483 - 2.671755634
80 RY*(21)C2 1945 0.000001071 - 19.408943652
81 RY*(22)C2 1946 0.000004128 - 3.161076723
82 RY*(1)C3 1947 0.006620117 - 1.028339818
83 RY*(2)C3 1948 0.002422604 - 1.056629060
84 RY*(3)C3 1949 0.000649263 - 1.580880898
85 RY*(4)C3 1950 0.000549152 - 1.813535974
86 RY*(5)C3 1951 0.000403746 - 1.530902331
87 RY*(6)C3 1952 0.000298233 - 0.393276546
88 RY*(7)C3 1953 0.000233506 - 1.577280459
89 RY*(8)C3 1954 0.000127042 - 1.644161660
90 RY*(9)C3 1955 0.000128714 - 1.546557360
91 RY*(10)C3 1956 0.000074219 - 1.692974615
92 RY*(11)C3 1957 0.000051374 - 2.488775204
93 RY*(12)C3 1958 0.000039205 - 2.010224966
94 RY*(13)C3 1959 0.000022169 - 3.338262177
95 RY*(14)C3 1960 0.000014784 - 2.394231169
96 RY*(15)C3 1961 0.000015477 - 4.942501305
97 RY*(16)C3 1962 0.000013022 - 4.121898660
98 RY*(17)C3 1963 0.000005742 - 2.663267727
99 RY*(18)C3 1964 0.000000232 - 3.265501565
100 RY*(19)C3 1965 0.000002071 - 12.628267835
101 RY*(20)C3 1966 0.000000761 - 0.402563319
102 RY*(21)C3 1967 0.000001609 - 2.578315091
103 RY*(22)C3 1968 0.000000424 - 3.030128188
104 RY*(1)C4 1969 0.005896423 - 1.019676094
105 RY*(2)C4 1970 0.002084478 - 0.944777751
106 RY*(3)C4 1971 0.000817762 - 1.670476508
107 RY*(4)C4 1972 0.000482533 - 1.355572330
108 RY*(5)C4 1973 0.000372307 - 1.990041482
109 RY*(6)C4 1974 0.000328686 - 0.792640750
110 RY*(7)C4 1975 0.000232698 - 1.044075729
111 RY*(8)C4 1976 0.000137595 - 1.379976403
112 RY*(9)C4 1977 0.000117285 - 1.549686014
113 RY*(10)C4 1978 0.000090805 - 1.378223800
114 RY*(11)C4 1979 0.000033497 - 3.558947280
115 RY*(12)C4 1980 0.000036411 - 1.164306014
116 RY*(13)C4 1981 0.000031639 - 2.534752224
117 RY*(14)C4 1982 0.000008341 - 2.562793305
118 RY*(15)C4 1983 0.000015655 - 4.243023341
119 RY*(16)C4 1984 0.000000955 - 2.931700144
120 RY*(17)C4 1985 0.000001154 - 2.430279849
121 RY*(18)C4 1986 0.000002700 - 2.032147390
122 RY*(19)C4 1987 0.000001952 - 1.513001980
123 RY*(20)C4 1988 0.000000943 - 18.176018689
124 RY*(21)C4 1989 0.000003640 - 0.760115280
125 RY*(22)C4 1990 0.000000925 - 3.197014734
126 RY*(1)C5 1991 0.005193347 - 1.209048357
127 RY*(2)C5 1992 0.004922107 - 1.051356438
128 RY*(3)C5 1993 0.002000538 - 1.773513808
129 RY*(4)C5 1994 0.001179804 - 2.060586490
130 RY*(5)C5 1995 0.001037601 - 2.653857977
131 RY*(6)C5 1996 0.000574097 - 1.573656672
132 RY*(7)C5 1997 0.000317771 - 1.514957097
133 RY*(8)C5 1998 0.000203359 - 1.316379466
134 RY*(9)C5 1999 0.000129258 - 2.551475199
135 RY*(10)C5 2000 0.000105408 - 2.896591950
136 RY*(11)C5 2001 0.000086008 - 1.710305617
137 RY*(12)C5 2002 0.000057190 - 2.638114969
138 RY*(13)C5 2003 0.000060216 - 2.188804039
139 RY*(14)C5 2004 0.000026259 - 6.256868843
140 RY*(15)C5 2005 0.000023932 - 2.648598150
141 RY*(16)C5 2006 0.000016685 - 1.461737364
142 RY*(17)C5 2007 0.000002982 - 11.689937740
143 RY*(18)C5 2008 0.000009610 - 2.072462673
144 RY*(19)C5 2009 0.000006700 - 2.533850084
145 RY*(20)C5 2010 0.000001423 - 0.748560769
146 RY*(21)C5 2011 0.000001821 - 2.482727617
147 RY*(22)C5 2012 0.000001670 - 3.130283946
148 RY*(1)C6 2013 0.004356209 - 1.011944133
149 RY*(2)C6 2014 0.003737228 - 0.649319008
150 RY*(3)C6 2015 0.002253960 - 0.697498905
151 RY*(4)C6 2016 0.000720728 - 1.394992870
152 RY*(5)C6 2017 0.000558084 - 1.006169022
153 RY*(6)C6 2018 0.000447808 - 1.272197596
154 RY*(7)C6 2019 0.000348750 - 1.105681209
155 RY*(8)C6 2020 0.000233518 - 1.331810819
156 RY*(9)C6 2021 0.000194920 - 2.627674164
157 RY*(10)C6 2022 0.000161182 - 1.600738139
158 RY*(11)C6 2023 0.000099317 - 1.808412372
159 RY*(12)C6 2024 0.000075155 - 2.627361263
160 RY*(13)C6 2025 0.000056755 - 1.991202659
161 RY*(14)C6 2026 0.000037351 - 1.812970258
162 RY*(15)C6 2027 0.000037303 - 1.722647720
163 RY*(16)C6 2028 0.000013963 - 2.239380684
164 RY*(17)C6 2029 0.000004415 - 2.649812439
165 RY*(18)C6 2030 0.000002409 - 3.104685176
166 RY*(19)C6 2031 0.000001888 - 20.066468810
167 RY*(20)C6 2032 0.000011620 - 3.018463735
168 RY*(21)C6 2033 0.000003230 - 2.641051351
169 RY*(22)C6 2034 0.000006135 - 2.798762349
170 RY*(1)H7 2035 0.001231435 - 1.080888064
171 RY*(2)H7 2036 0.000229230 - 1.819424238
172 RY*(3)H7 2037 0.000151460 - 1.948127036
173 RY*(4)H7 2038 0.000044032 - 2.298410114
174 RY*(5)H7 2039 0.000029773 - 2.391283325
175 RY*(1)N8 2040 0.003075605 - 0.397940206
176 RY*(2)N8 2041 0.001933821 - 1.101642281
177 RY*(3)N8 2042 0.000332535 - 1.899069245
178 RY*(4)N8 2043 0.000269070 - 1.370271735
179 RY*(5)N8 2044 0.000200316 - 1.059741591
180 RY*(6)N8 2045 0.000071045 - 2.052921936
181 RY*(7)N8 2046 0.000049952 - 1.097093757
182 RY*(8)N8 2047 0.000031389 - 0.902735740
183 RY*(9)N8 2048 0.000018114 - 1.259148419
184 RY*(10)N8 2049 0.000003154 - 3.065288251
185 RY*(11)N8 2050 0.000003106 - 0.490930858
186 RY*(12)N8 2051 0.000010746 - 0.925211923
187 RY*(13)N8 2052 0.000009517 - 0.883189392
188 RY*(14)N8 2053 0.000001742 - 4.749429641
189 RY*(15)N8 2054 0.000000066 - 34.944167440
190 RY*(16)N8 2055 0.000000390 - 4.580240231
191 RY*(17)N8 2056 0.000001203 - 1.218501985
192 RY*(18)N8 2057 0.000000125 - 4.496025424
193 RY*(19)N8 2058 0.000000122 - 3.636657045
194 RY*(20)N8 2059 0.000003478 - 4.572426121
195 RY*(21)N8 2060 0.000002486 - 3.514125814
196 RY*(22)N8 2061 0.000000341 - 4.665427519
197 RY*(1)H9 2062 0.000642559 - 1.738663430
198 RY*(2)H9 2063 0.000518103 - 1.418007731
199 RY*(3)H9 2064 0.000210413 - 1.664748868
200 RY*(4)H9 2065 0.000094564 - 2.158767148
201 RY*(5)H9 2066 0.000025199 - 2.427595968
202 RY*(1)H10 2067 0.000638971 - 1.741665070
203 RY*(2)H10 2068 0.000547568 - 1.360118698
204 RY*(3)H10 2069 0.000205697 - 1.658973388
205 RY*(4)H10 2070 0.000096106 - 2.146502308
206 RY*(5)H10 2071 0.000022676 - 2.486701099
207 RY*(1)H11 2072 0.000494799 - 1.111097738
208 RY*(2)H11 2073 0.000159361 - 2.039931899
209 RY*(3)H11 2074 0.000166782 - 1.726890246
210 RY*(4)H11 2075 0.000043429 - 2.364308375
211 RY*(5)H11 2076 0.000041923 - 2.273596586
212 RY*(1)H12 2077 0.000449826 - 1.090284272
213 RY*(2)H12 2078 0.000190334 - 1.747521800
214 RY*(3)H12 2079 0.000171113 - 1.929234284
215 RY*(4)H12 2080 0.000039309 - 2.387713660
216 RY*(5)H12 2081 0.000028377 - 2.376677060
217 RY*(1)H13 2082 0.000888717 - 1.158956384
218 RY*(2)H13 2083 0.000180777 - 1.873509353
219 RY*(3)H13 2084 0.000154224 - 1.805933418
220 RY*(4)H13 2085 0.000036233 - 2.344586347
221 RY*(5)H13 2086 0.000024931 - 2.291271265
222 RY*(1)N14 2087 0.018710475 - 0.851651664
223 RY*(2)N14 2088 0.009248329 - 1.109714151
224 RY*(3)N14 2089 0.007287400 - 1.726818784
225 RY*(4)N14 2090 0.003729217 - 1.546962375
226 RY*(5)N14 2091 0.003299441 - 2.225742531
227 RY*(6)N14 2092 0.001921712 - 0.654509407
228 RY*(7)N14 2093 0.000564859 - 1.418603797
229 RY*(8)N14 2094 0.000174713 - 1.483153546
230 RY*(9)N14 2095 0.000111403 - 1.834266832
231 RY*(10)N14 2096 0.000052127 - 3.626088729
232 RY*(11)N14 2097 0.000031992 - 1.801971290
233 RY*(12)N14 2098 0.000034274 - 2.016140664
234 RY*(13)N14 2099 0.000000548 - 33.731591147
235 RY*(14)N14 2100 0.000007525 - 0.989066490
236 RY*(15)N14 2101 0.000002440 - 3.755172461
237 RY*(16)N14 2102 0.000003857 - 4.480614886
238 RY*(17)N14 2103 0.000003790 - 3.727980037
239 RY*(18)N14 2104 0.000004510 - 4.242282731
240 RY*(19)N14 2105 0.000003190 - 0.451466698
241 RY*(20)N14 2106 0.000005485 - 4.634027067
242 RY*(21)N14 2107 0.000002535 - 3.548184360
243 RY*(22)N14 2108 0.000001945 - 4.261412093
244 RY*(1)O15 2109 0.003297446 - 0.657528272
245 RY*(2)O15 2110 0.001629835 - 0.771959014
246 RY*(3)O15 2111 0.000599898 - 0.961061095
247 RY*(4)O15 2112 0.000228695 - 1.869004200
248 RY*(5)O15 2113 0.000137607 - 1.045978311
249 RY*(6)O15 2114 0.000100348 - 1.286182491
250 RY*(7)O15 2115 0.000068162 - 2.419661546
251 RY*(8)O15 2116 0.000008564 - 4.480177815
252 RY*(9)O15 2117 0.000016287 - 1.360648286
253 RY*(10)O15 2118 0.000014562 - 2.337519612
254 RY*(11)O15 2119 0.000017352 - 0.804805538
255 RY*(12)O15 2120 0.000011884 - 1.912560034
256 RY*(13)O15 2121 0.000015872 - 1.750972961
257 RY*(14)O15 2122 0.000000652 - 6.384571049
258 RY*(15)O15 2123 0.000000014 - 49.144147197
259 RY*(16)O15 2124 0.000000202 - 6.469448895
260 RY*(17)O15 2125 0.000007405 - 1.611874839
261 RY*(18)O15 2126 0.000000166 - 6.109970579
262 RY*(19)O15 2127 0.000000351 - 4.671122360
263 RY*(20)O15 2128 0.000000308 - 5.941086957
264 RY*(21)O15 2129 0.000000457 - 4.498251402
265 RY*(22)O15 2130 0.000000092 - 6.537640212
266 RY*(1)O16 2131 0.003323932 - 0.664218282
267 RY*(2)O16 2132 0.001982271 - 0.752386458
268 RY*(3)O16 2133 0.000629583 - 0.953802518
269 RY*(4)O16 2134 0.000211467 - 1.835455531
270 RY*(5)O16 2135 0.000148918 - 1.135202515
271 RY*(6)O16 2136 0.000098959 - 1.346503327
272 RY*(7)O16 2137 0.000059615 - 2.310708949
273 RY*(8)O16 2138 0.000035550 - 1.055794654
274 RY*(9)O16 2139 0.000026407 - 1.665157226
275 RY*(10)O16 2140 0.000011986 - 1.837786526
276 RY*(11)O16 2141 0.000000027 - 49.265731988
277 RY*(12)O16 2142 0.000000234 - 4.611561435
278 RY*(13)O16 2143 0.000008729 - 0.937055266
279 RY*(14)O16 2144 0.000000546 - 5.937884206
280 RY*(15)O16 2145 0.000008860 - 4.253862182
281 RY*(16)O16 2146 0.000000154 - 6.473149795
282 RY*(17)O16 2147 0.000000662 - 1.841227094
283 RY*(18)O16 2148 0.000000318 - 6.491258552
284 RY*(19)O16 2149 0.000008209 - 1.663060738
285 RY*(20)O16 2150 0.000000804 - 6.609525923
286 RY*(21)O16 2151 0.000000965 - 4.757469664
287 RY*(22)O16 2152 0.000000131 - 6.597578489
288 RY*(1)H17 2153 0.001094091 - 0.811062293
289 RY*(2)H17 2154 0.000233621 - 2.062537055
290 RY*(3)H17 2155 0.000123402 - 2.209843702
291 RY*(4)H17 2156 0.000052829 - 2.032528182
292 RY*(5)H17 2157 0.000035180 - 2.147422675
293 BD*(1)C1-C2 0.021203389 - 0.237296129
294 BD*(1)C1-C6 0.017780418 - 0.242514334
295 BD*(1)C1-N14 0.177759477 - -0.040594629
296 BD*(1)C1-H17 0.015955970 - 0.130490061
297 BD*(1)C2-C3 0.014181279 - 0.384738317
298 BD*(2)C2-C3 0.144922340 - -0.174407768
299 BD*(1)C2-H13 0.011733680 - 0.245411930
300 BD*(1)C3-C4 0.012689539 - 0.337724107
301 BD*(1)C3-H12 0.014186753 - 0.240579273
302 BD*(1)C4-C5 0.024895234 - 0.299804965
303 BD*(1)C4-H11 0.010253174 - 0.227126317
304 BD*(1)C5-C6 0.021445684 - 0.358040225
305 BD*(2)C5-C6 0.268637542 - -0.180673929
306 BD*(1)C5-N8 0.019146756 - 0.282950389
307 BD*(1)C6-H7 0.011174672 - 0.233548901
308 BD*(1)N8-H9 0.005910396 - 0.245539619
309 BD*(1)N8-H10 0.005935880 - 0.243769440
310 BD*(1)N14-O15 0.056397357 - 0.273354295
311 BD*(1)N14-O16 0.056688414 - 0.273035208
312 BD*(2)N14-O16 0.583128993 - -0.306941128

Quote

TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE.