WebMO Job Summary

385027: C6H7O2N2(+1) ortho-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 -492.577033613 Hartree
Dipole Moment 6.1595 Debye
Server class (386610)
CPU time 509.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.1959809 0.07325003820
b 1.2800209 0.04269690133
c 0.8521935 0.02842611538

Partial Charges

Atom Symbol Charge
1 C 0.397292  
2 C -0.331401  
3 C -0.075804  
4 C -0.039536  
5 C -0.355274  
6 C 0.407064  
7 N -0.360130  
8 H 0.312590  
9 H 0.300146  
10 H 0.139811  
11 H 0.159534  
12 H 0.148525  
13 H 0.169411  
14 N 0.213395  
15 O -0.116030  
16 O -0.184963  
17 H 0.215371  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.34804
2 - 2 - -19.34408
3 - 2 - -14.73749
4 - 2 - -14.57104
5 - 2 - -10.4776
6 - 2 - -10.44951
7 - 2 - -10.40244
8 - 2 - -10.38636
9 - 2 - -10.38238
10 - 2 - -10.37059
11 - 2 - -1.424
12 - 2 - -1.25597
13 - 2 - -1.17956
14 - 2 - -1.0643
15 - 2 - -0.99855
16 - 2 - -0.95323
17 - 2 - -0.87932
18 - 2 - -0.82967
19 - 2 - -0.81684
20 - 2 - -0.75658
21 - 2 - -0.75496
22 - 2 - -0.73473
23 - 2 - -0.7226
24 - 2 - -0.70248
25 - 2 - -0.68671
26 - 2 - -0.65395
27 - 2 - -0.64392
28 - 2 - -0.63309
29 - 2 - -0.59589
30 - 2 - -0.5752
31 - 2 - -0.55578
32 - 2 - -0.53004
33 - 2 - -0.50089
34 - 2 - -0.49046
35 - 2 - -0.48592
36 - 2 - -0.44205
37 - 0 - -0.30078
38 - 0 - -0.2518
39 - 0 - -0.20063
40 - 0 - -0.15219
41 - 0 - -0.13565
42 - 0 - -0.13152
43 - 0 - -0.1172
44 - 0 - -0.09852
45 - 0 - -0.09202
46 - 0 - -0.0874
47 - 0 - -0.08405
48 - 0 - -0.0742
49 - 0 - -0.06016
50 - 0 - -0.05531
51 - 0 - -0.04702
52 - 0 - -0.04094
53 - 0 - -0.03103
54 - 0 - -0.02381
55 - 0 - -0.01545
56 - 0 - -0.00736
57 - 0 - -0.00101
58 - 0 - 0.00455
59 - 0 - 0.00821
60 - 0 - 0.01156
61 - 0 - 0.01785
62 - 0 - 0.0211
63 - 0 - 0.03305
64 - 0 - 0.03872
65 - 0 - 0.04335
66 - 0 - 0.05123
67 - 0 - 0.05484
68 - 0 - 0.05505
69 - 0 - 0.0594
70 - 0 - 0.06935
71 - 0 - 0.07609
72 - 0 - 0.08082
73 - 0 - 0.0876
74 - 0 - 0.09011
75 - 0 - 0.09887
76 - 0 - 0.10263
77 - 0 - 0.10471
78 - 0 - 0.11123
79 - 0 - 0.12858
80 - 0 - 0.13434
81 - 0 - 0.13589
82 - 0 - 0.14784
83 - 0 - 0.15687
84 - 0 - 0.16311
85 - 0 - 0.16623
86 - 0 - 0.17016
87 - 0 - 0.18188
88 - 0 - 0.19714
89 - 0 - 0.20089
90 - 0 - 0.21171
91 - 0 - 0.21627
92 - 0 - 0.22002
93 - 0 - 0.25542
94 - 0 - 0.26878
95 - 0 - 0.28327
96 - 0 - 0.29779
97 - 0 - 0.30547
98 - 0 - 0.30995
99 - 0 - 0.32531
100 - 0 - 0.33897
101 - 0 - 0.34393
102 - 0 - 0.34859
103 - 0 - 0.35533
104 - 0 - 0.37188
105 - 0 - 0.37211
106 - 0 - 0.39001
107 - 0 - 0.4056
108 - 0 - 0.41725
109 - 0 - 0.43315
110 - 0 - 0.44035
111 - 0 - 0.44937
112 - 0 - 0.46548
113 - 0 - 0.4727
114 - 0 - 0.48108
115 - 0 - 0.4883
116 - 0 - 0.49984
117 - 0 - 0.50803
118 - 0 - 0.52494
119 - 0 - 0.52625
120 - 0 - 0.53138
121 - 0 - 0.55514
122 - 0 - 0.56866
123 - 0 - 0.58093
124 - 0 - 0.59627
125 - 0 - 0.60149
126 - 0 - 0.61087
127 - 0 - 0.6194
128 - 0 - 0.63087
129 - 0 - 0.64327
130 - 0 - 0.64819
131 - 0 - 0.65951
132 - 0 - 0.66601
133 - 0 - 0.69525
134 - 0 - 0.70657
135 - 0 - 0.72663
136 - 0 - 0.74717
137 - 0 - 0.75142
138 - 0 - 0.76301
139 - 0 - 0.81804
140 - 0 - 0.83146
141 - 0 - 0.85124
142 - 0 - 0.86397
143 - 0 - 0.88495
144 - 0 - 0.92388
145 - 0 - 0.9246
146 - 0 - 0.9353
147 - 0 - 0.95864
148 - 0 - 0.96534
149 - 0 - 0.98453
150 - 0 - 0.98778
151 - 0 - 1.00349
152 - 0 - 1.01486
153 - 0 - 1.02632
154 - 0 - 1.05538
155 - 0 - 1.06257
156 - 0 - 1.06866
157 - 0 - 1.07089
158 - 0 - 1.10409
159 - 0 - 1.11648
160 - 0 - 1.12412
161 - 0 - 1.13502
162 - 0 - 1.14152
163 - 0 - 1.14881
164 - 0 - 1.1732
165 - 0 - 1.21048
166 - 0 - 1.24636
167 - 0 - 1.25737
168 - 0 - 1.27397
169 - 0 - 1.29931
170 - 0 - 1.31356
171 - 0 - 1.33634
172 - 0 - 1.35205
173 - 0 - 1.36506
174 - 0 - 1.37671
175 - 0 - 1.38965
176 - 0 - 1.42253
177 - 0 - 1.44077
178 - 0 - 1.45129
179 - 0 - 1.47734
180 - 0 - 1.49854
181 - 0 - 1.52815
182 - 0 - 1.54721
183 - 0 - 1.55787
184 - 0 - 1.56557
185 - 0 - 1.61049
186 - 0 - 1.63233
187 - 0 - 1.64773
188 - 0 - 1.67624
189 - 0 - 1.73539
190 - 0 - 1.74123
191 - 0 - 1.74565
192 - 0 - 1.79711
193 - 0 - 1.80986
194 - 0 - 1.8619
195 - 0 - 1.88306
196 - 0 - 1.92907
197 - 0 - 1.95923
198 - 0 - 1.98402
199 - 0 - 2.0298
200 - 0 - 2.08041
201 - 0 - 2.09832
202 - 0 - 2.11708
203 - 0 - 2.17193
204 - 0 - 2.19227
205 - 0 - 2.22917
206 - 0 - 2.35518
207 - 0 - 2.37553
208 - 0 - 2.40904
209 - 0 - 2.42117
210 - 0 - 2.43415
211 - 0 - 2.44713
212 - 0 - 2.45455
213 - 0 - 2.51057
214 - 0 - 2.51833
215 - 0 - 2.56328
216 - 0 - 2.57601
217 - 0 - 2.58538
218 - 0 - 2.61042
219 - 0 - 2.62923
220 - 0 - 2.64792
221 - 0 - 2.66973
222 - 0 - 2.67577
223 - 0 - 2.69548
224 - 0 - 2.73425
225 - 0 - 2.76932
226 - 0 - 2.85528
227 - 0 - 2.89887
228 - 0 - 2.91719
229 - 0 - 2.96655
230 - 0 - 2.99288
231 - 0 - 3.01374
232 - 0 - 3.04732
233 - 0 - 3.06746
234 - 0 - 3.07877
235 - 0 - 3.10113
236 - 0 - 3.1224
237 - 0 - 3.15019
238 - 0 - 3.20659
239 - 0 - 3.22942
240 - 0 - 3.25167
241 - 0 - 3.2787
242 - 0 - 3.28232
243 - 0 - 3.30882
244 - 0 - 3.31409
245 - 0 - 3.36099
246 - 0 - 3.37026
247 - 0 - 3.41673
248 - 0 - 3.42596
249 - 0 - 3.43255
250 - 0 - 3.44491
251 - 0 - 3.46204
252 - 0 - 3.48156
253 - 0 - 3.51913
254 - 0 - 3.52479
255 - 0 - 3.57235
256 - 0 - 3.5855
257 - 0 - 3.60775
258 - 0 - 3.62909
259 - 0 - 3.63842
260 - 0 - 3.6541
261 - 0 - 3.71646
262 - 0 - 3.73169
263 - 0 - 3.74503
264 - 0 - 3.74891
265 - 0 - 3.82077
266 - 0 - 3.8989
267 - 0 - 4.0218
268 - 0 - 4.16925
269 - 0 - 4.21298
270 - 0 - 4.33273
271 - 0 - 4.38735
272 - 0 - 4.45007
273 - 0 - 4.55326
274 - 0 - 4.6405
275 - 0 - 4.66516
276 - 0 - 4.6761
277 - 0 - 4.72225
278 - 0 - 4.74923
279 - 0 - 4.80175
280 - 0 - 4.80374
281 - 0 - 4.83545
282 - 0 - 4.87468
283 - 0 - 4.89947
284 - 0 - 4.93496
285 - 0 - 4.96522
286 - 0 - 4.99826
287 - 0 - 5.13821
288 - 0 - 5.22902
289 - 0 - 5.27518
290 - 0 - 5.38698
291 - 0 - 5.77215
292 - 0 - 6.16279
293 - 0 - 6.56034
294 - 0 - 6.60894
295 - 0 - 6.64509
296 - 0 - 6.66221
297 - 0 - 6.76536
298 - 0 - 6.79816
299 - 0 - 6.86799
300 - 0 - 6.99805
301 - 0 - 7.08816
302 - 0 - 7.10286
303 - 0 - 23.50919
304 - 0 - 23.68357
305 - 0 - 23.7261
306 - 0 - 23.8341
307 - 0 - 23.91965
308 - 0 - 24.0688
309 - 0 - 35.35178
310 - 0 - 35.47908
311 - 0 - 49.75579
312 - 0 - 49.8388
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.16831  
2 C -0.08941  
3 C -0.21853  
4 C -0.01150  
5 C -0.28017  
6 C 0.35251  
7 N -0.62332  
8 H 0.44699  
9 H 0.42467  
10 H 0.24474  
11 H 0.24199  
12 H 0.25043  
13 H 0.25619  
14 N 0.51767  
15 O -0.27782  
16 O -0.36949  
17 H 0.30337  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.998925091 - -10.319038290
2 C1 Val(2S) 1.000160943 - -0.465718696
3 C1 Ryd(3S) 0.001997430 - 1.018020804
4 C1 Ryd(4S) 0.000292076 - 1.261330146
5 C1 Ryd(5S) 0.000006061 - 22.385097933
6 C1 Val(2p) 0.909433934 - -0.322555859
7 C1 Ryd(4p) 0.004898973 - 0.573934075
8 C1 Ryd(3p) 0.000295041 - 0.421649104
9 C1 Ryd(5p) 0.000103365 - 3.051240001
10 C1 Val(2p) 1.079958258 - -0.331740613
11 C1 Ryd(4p) 0.006426537 - 0.714669019
12 C1 Ryd(3p) 0.000300451 - 0.416192974
13 C1 Ryd(5p) 0.000177162 - 2.923546496
14 C1 Val(2p) 1.155977934 - -0.345627554
15 C1 Ryd(4p) 0.001413563 - 0.526843790
16 C1 Ryd(3p) 0.000306183 - 0.299706846
17 C1 Ryd(5p) 0.000091428 - 2.841438671
18 C1 Ryd(3d) 0.001000010 - 1.519140348
19 C1 Ryd(4d) 0.000253955 - 3.372138739
20 C1 Ryd(3d) 0.001279847 - 1.245560678
21 C1 Ryd(4d) 0.000208078 - 3.141568616
22 C1 Ryd(3d) 0.000953256 - 1.272530467
23 C1 Ryd(4d) 0.000098719 - 3.051756114
24 C1 Ryd(3d) 0.001295961 - 1.545951897
25 C1 Ryd(4d) 0.000548567 - 3.276697324
26 C1 Ryd(3d) 0.001804723 - 1.440887739
27 C1 Ryd(4d) 0.000106187 - 3.297520213
28 C2 Cor(1S) 1.999087240 - -10.241014684
29 C2 Val(2S) 0.966432495 - -0.384377636
30 C2 Ryd(3S) 0.001687806 - 0.819867708
31 C2 Ryd(4S) 0.000256239 - 1.165256700
32 C2 Ryd(5S) 0.000011743 - 21.455950120
33 C2 Val(2p) 1.079520743 - -0.256418384
34 C2 Ryd(4p) 0.004633734 - 0.779772831
35 C2 Ryd(3p) 0.000396126 - 0.369301534
36 C2 Ryd(5p) 0.000139099 - 3.274368053
37 C2 Val(2p) 1.102896432 - -0.252311426
38 C2 Ryd(4p) 0.005130219 - 0.797618870
39 C2 Ryd(3p) 0.000360625 - 0.287928413
40 C2 Ryd(5p) 0.000097745 - 3.216051690
41 C2 Val(2p) 0.920417549 - -0.303152177
42 C2 Ryd(4p) 0.002511353 - 0.392597065
43 C2 Ryd(3p) 0.000208542 - 0.343686551
44 C2 Ryd(5p) 0.000044344 - 2.604893981
45 C2 Ryd(3d) 0.000745683 - 1.601340971
46 C2 Ryd(4d) 0.000617384 - 3.428903706
47 C2 Ryd(3d) 0.000750622 - 1.291737667
48 C2 Ryd(4d) 0.000151743 - 3.098268885
49 C2 Ryd(3d) 0.000399239 - 1.146256893
50 C2 Ryd(4d) 0.000154194 - 3.035217665
51 C2 Ryd(3d) 0.000893771 - 1.867194962
52 C2 Ryd(4d) 0.000326829 - 3.455123116
53 C2 Ryd(3d) 0.001440468 - 1.378901111
54 C2 Ryd(4d) 0.000101067 - 3.151094063
55 C3 Cor(1S) 1.999081051 - -10.223897530
56 C3 Val(2S) 0.964847738 - -0.366256220
57 C3 Ryd(4S) 0.001342214 - 0.885005978
58 C3 Ryd(3S) 0.000099531 - 0.759167351
59 C3 Ryd(5S) 0.000011599 - 21.419255195
60 C3 Val(2p) 1.116200056 - -0.257439237
61 C3 Ryd(4p) 0.005078959 - 0.779739328
62 C3 Ryd(3p) 0.000383557 - 0.304833047
63 C3 Ryd(5p) 0.000151611 - 3.173538537
64 C3 Val(2p) 1.137203475 - -0.250516408
65 C3 Ryd(4p) 0.006251964 - 0.827371063
66 C3 Ryd(3p) 0.000246066 - 0.294600741
67 C3 Ryd(5p) 0.000076894 - 3.175534709
68 C3 Val(2p) 0.981135883 - -0.295214763
69 C3 Ryd(4p) 0.000867601 - 0.399507976
70 C3 Ryd(3p) 0.000176345 - 0.228923049
71 C3 Ryd(5p) 0.000060523 - 2.583290438
72 C3 Ryd(3d) 0.000689497 - 1.844893718
73 C3 Ryd(4d) 0.000629845 - 3.302503296
74 C3 Ryd(3d) 0.000684687 - 1.435304547
75 C3 Ryd(4d) 0.000116091 - 2.897890495
76 C3 Ryd(3d) 0.000541576 - 1.292870194
77 C3 Ryd(4d) 0.000052333 - 2.807190158
78 C3 Ryd(3d) 0.000939062 - 1.956895928
79 C3 Ryd(4d) 0.000426012 - 3.277997236
80 C3 Ryd(3d) 0.001142583 - 1.538489469
81 C3 Ryd(4d) 0.000093327 - 2.996772813
82 C4 Cor(1S) 1.999170073 - -10.256903659
83 C4 Val(2S) 0.978128104 - -0.393106873
84 C4 Ryd(3S) 0.000870187 - 1.249980081
85 C4 Ryd(4S) 0.000109663 - 1.827249403
86 C4 Ryd(5S) 0.000006367 - 20.024398572
87 C4 Val(2p) 1.158223061 - -0.262006384
88 C4 Ryd(4p) 0.006755940 - 0.856051658
89 C4 Ryd(3p) 0.000243546 - 0.268812946
90 C4 Ryd(5p) 0.000039285 - 3.210680621
91 C4 Val(2p) 1.037789906 - -0.244204457
92 C4 Ryd(4p) 0.003788386 - 0.645367971
93 C4 Ryd(3p) 0.000371536 - 0.442536970
94 C4 Ryd(5p) 0.000149802 - 3.213019977
95 C4 Val(2p) 0.819247000 - -0.304442944
96 C4 Ryd(4p) 0.000818134 - 0.393411319
97 C4 Ryd(3p) 0.000141720 - 0.304661083
98 C4 Ryd(5p) 0.000032258 - 2.487707436
99 C4 Ryd(3d) 0.000927587 - 1.774865850
100 C4 Ryd(4d) 0.000389636 - 3.308012116
101 C4 Ryd(3d) 0.000769170 - 1.162643171
102 C4 Ryd(4d) 0.000073487 - 2.880278602
103 C4 Ryd(3d) 0.000480102 - 1.269417743
104 C4 Ryd(4d) 0.000127373 - 2.942302969
105 C4 Ryd(3d) 0.000993758 - 1.913517234
106 C4 Ryd(4d) 0.000669908 - 3.385412950
107 C4 Ryd(3d) 0.001129198 - 1.483258898
108 C4 Ryd(4d) 0.000050543 - 3.040859672
109 C5 Cor(1S) 1.999020525 - -10.235961982
110 C5 Val(2S) 0.953286265 - -0.378159939
111 C5 Ryd(4S) 0.001941360 - 0.833868958
112 C5 Ryd(3S) 0.000081927 - 0.713558887
113 C5 Ryd(5S) 0.000013704 - 21.595730449
114 C5 Val(2p) 1.057700401 - -0.270219965
115 C5 Ryd(4p) 0.004123454 - 0.764927638
116 C5 Ryd(3p) 0.000353209 - 0.350314268
117 C5 Ryd(5p) 0.000147971 - 3.019192422
118 C5 Val(2p) 1.187068375 - -0.282383239
119 C5 Ryd(4p) 0.006318957 - 0.958564416
120 C5 Ryd(3p) 0.000247365 - 0.244274479
121 C5 Ryd(5p) 0.000101722 - 3.205287686
122 C5 Val(2p) 1.062763026 - -0.315944955
123 C5 Ryd(4p) 0.001193942 - 0.414203093
124 C5 Ryd(3p) 0.000204082 - 0.161353331
125 C5 Ryd(5p) 0.000052647 - 2.630399123
126 C5 Ryd(3d) 0.000667999 - 1.893877794
127 C5 Ryd(4d) 0.000545230 - 3.406621055
128 C5 Ryd(3d) 0.000525150 - 1.242706077
129 C5 Ryd(4d) 0.000085693 - 3.018802346
130 C5 Ryd(3d) 0.000735416 - 1.114535885
131 C5 Ryd(4d) 0.000087602 - 2.945738807
132 C5 Ryd(3d) 0.000998365 - 1.737698019
133 C5 Ryd(4d) 0.000520963 - 3.383070549
134 C5 Ryd(3d) 0.001345872 - 1.484157761
135 C5 Ryd(4d) 0.000042348 - 3.129493758
136 C6 Cor(1S) 1.999136092 - -10.339371421
137 C6 Val(2S) 0.858865995 - -0.387099715
138 C6 Ryd(3S) 0.002204993 - 0.716148320
139 C6 Ryd(4S) 0.000167417 - 3.774546352
140 C6 Ryd(5S) 0.000017803 - 18.460888626
141 C6 Val(2p) 1.025354481 - -0.290201715
142 C6 Ryd(4p) 0.005424270 - 0.958817237
143 C6 Ryd(3p) 0.000403246 - 0.467429578
144 C6 Ryd(5p) 0.000122569 - 2.787269257
145 C6 Val(2p) 0.925124708 - -0.275046073
146 C6 Ryd(4p) 0.007229121 - 0.846657811
147 C6 Ryd(3p) 0.000542897 - 0.568378135
148 C6 Ryd(5p) 0.000121877 - 2.806890102
149 C6 Val(2p) 0.814852906 - -0.339051174
150 C6 Ryd(4p) 0.000959508 - 0.483239012
151 C6 Ryd(3p) 0.000398946 - 0.386669552
152 C6 Ryd(5p) 0.000051548 - 2.400843737
153 C6 Ryd(3d) 0.000643721 - 1.919147918
154 C6 Ryd(4d) 0.001030583 - 3.321041226
155 C6 Ryd(3d) 0.000856544 - 1.612808517
156 C6 Ryd(4d) 0.000242616 - 2.757188544
157 C6 Ryd(3d) 0.000678770 - 1.588544131
158 C6 Ryd(4d) 0.000366368 - 2.749474478
159 C6 Ryd(3d) 0.000574735 - 2.029840443
160 C6 Ryd(4d) 0.000920282 - 3.388687923
161 C6 Ryd(3d) 0.000918958 - 1.711772674
162 C6 Ryd(4d) 0.000280883 - 2.847196223
163 N7 Cor(1S) 1.999291274 - -14.388705002
164 N7 Val(2S) 1.296192016 - -0.782543420
165 N7 Ryd(3S) 0.000454864 - 0.914472333
166 N7 Ryd(4S) 0.000097568 - 1.008548733
167 N7 Ryd(5S) 0.000000804 - 35.119730782
168 N7 Val(2p) 1.425957030 - -0.466834295
169 N7 Ryd(4p) 0.002663053 - 0.696593362
170 N7 Ryd(3p) 0.000198857 - 0.511449458
171 N7 Ryd(5p) 0.000036141 - 4.361299899
172 N7 Val(2p) 1.362699686 - -0.470959231
173 N7 Ryd(4p) 0.001964790 - 0.515068891
174 N7 Ryd(3p) 0.000284016 - 0.410420731
175 N7 Ryd(5p) 0.000071495 - 4.430457595
176 N7 Val(2p) 1.521845597 - -0.473268615
177 N7 Ryd(3p) 0.002694104 - 0.330035380
178 N7 Ryd(4p) 0.000150199 - 0.463655077
179 N7 Ryd(5p) 0.000017660 - 3.679751622
180 N7 Ryd(3d) 0.002760929 - 1.542465562
181 N7 Ryd(4d) 0.000060515 - 4.780032798
182 N7 Ryd(3d) 0.000821655 - 1.079101318
183 N7 Ryd(4d) 0.000019479 - 4.501625333
184 N7 Ryd(3d) 0.001142118 - 1.182891715
185 N7 Ryd(4d) 0.000043399 - 4.585740628
186 N7 Ryd(3d) 0.001675468 - 1.513990944
187 N7 Ryd(4d) 0.000156893 - 4.829101569
188 N7 Ryd(3d) 0.002001956 - 1.299967763
189 N7 Ryd(4d) 0.000022048 - 4.601911867
190 H8 Val(1S) 0.550062754 - -0.103220888
191 H8 Ryd(2S) 0.001797910 - 1.185820001
192 H8 Ryd(3S) 0.000141224 - 1.595886368
193 H8 Ryd(2p) 0.000352745 - 2.657136829
194 H8 Ryd(2p) 0.000202658 - 2.296362258
195 H8 Ryd(2p) 0.000452663 - 1.777793845
196 H9 Val(1S) 0.573361485 - -0.120201861
197 H9 Ryd(2S) 0.000784048 - 1.241946844
198 H9 Ryd(3S) 0.000187839 - 1.489219115
199 H9 Ryd(2p) 0.000216916 - 2.281592783
200 H9 Ryd(2p) 0.000272202 - 2.495866895
201 H9 Ryd(2p) 0.000504480 - 1.799498247
202 H10 Val(1S) 0.753653031 - -0.140297235
203 H10 Ryd(2S) 0.000741975 - 1.077355674
204 H10 Ryd(3S) 0.000138400 - 1.576017429
205 H10 Ryd(2p) 0.000145985 - 2.419936764
206 H10 Ryd(2p) 0.000328126 - 2.633494487
207 H10 Ryd(2p) 0.000253359 - 1.848124450
208 H11 Val(1S) 0.757021500 - -0.124718135
209 H11 Ryd(2S) 0.000233333 - 1.035516422
210 H11 Ryd(3S) 0.000163479 - 1.701393628
211 H11 Ryd(2p) 0.000374684 - 2.641097004
212 H11 Ryd(2p) 0.000050926 - 2.376924773
213 H11 Ryd(2p) 0.000167929 - 1.800358099
214 H12 Val(1S) 0.748445383 - -0.109725245
215 H12 Ryd(2S) 0.000334698 - 1.013319321
216 H12 Ryd(3S) 0.000160009 - 1.696179235
217 H12 Ryd(2p) 0.000139455 - 2.462862612
218 H12 Ryd(2p) 0.000303314 - 2.615627803
219 H12 Ryd(2p) 0.000185367 - 1.803231041
220 H13 Val(1S) 0.742275016 - -0.112662858
221 H13 Ryd(2S) 0.000713983 - 1.110078743
222 H13 Ryd(3S) 0.000143437 - 1.541526855
223 H13 Ryd(2p) 0.000113789 - 2.436309046
224 H13 Ryd(2p) 0.000355770 - 2.659342151
225 H13 Ryd(2p) 0.000207822 - 1.857796674
226 N14 Cor(1S) 1.999552189 - -14.596937717
227 N14 Val(2S) 1.095314403 - -0.718219162
228 N14 Ryd(4S) 0.007130310 - 0.967778984
229 N14 Ryd(3S) 0.000402950 - 0.730868158
230 N14 Ryd(5S) 0.000011906 - 34.973715611
231 N14 Val(2p) 1.164907750 - -0.480222291
232 N14 Ryd(4p) 0.009952173 - 0.753681707
233 N14 Ryd(3p) 0.001389269 - 0.497846046
234 N14 Ryd(5p) 0.000031545 - 3.909552415
235 N14 Val(2p) 1.020299993 - -0.453748490
236 N14 Ryd(4p) 0.016697268 - 0.785678120
237 N14 Ryd(3p) 0.000253484 - 0.395829116
238 N14 Ryd(5p) 0.000043214 - 4.305645483
239 N14 Val(2p) 1.145702437 - -0.495508465
240 N14 Ryd(4p) 0.004983924 - 0.602108596
241 N14 Ryd(3p) 0.000528081 - 0.434416561
242 N14 Ryd(5p) 0.000043831 - 3.643837691
243 N14 Ryd(3d) 0.003844196 - 2.192013142
244 N14 Ryd(4d) 0.000114978 - 4.623091247
245 N14 Ryd(3d) 0.001200213 - 1.720870762
246 N14 Ryd(4d) 0.000064517 - 4.362301164
247 N14 Ryd(3d) 0.003750572 - 1.920339623
248 N14 Ryd(4d) 0.000085410 - 4.376893685
249 N14 Ryd(3d) 0.004051934 - 2.147545950
250 N14 Ryd(4d) 0.000056900 - 4.636984063
251 N14 Ryd(3d) 0.001842127 - 1.785593675
252 N14 Ryd(4d) 0.000076749 - 4.356800002
253 O15 Cor(1S) 1.999773665 - -19.123583936
254 O15 Val(2S) 1.738539071 - -1.084430827
255 O15 Ryd(3S) 0.001790186 - 1.184058099
256 O15 Ryd(4S) 0.000193802 - 1.749914113
257 O15 Ryd(5S) 0.000000194 - 49.157667830
258 O15 Val(2p) 1.791666522 - -0.471036634
259 O15 Ryd(3p) 0.002988325 - 0.611531357
260 O15 Ryd(4p) 0.000114827 - 0.864626069
261 O15 Ryd(5p) 0.000009963 - 4.854521216
262 O15 Val(2p) 1.348055682 - -0.450024600
263 O15 Ryd(3p) 0.001604818 - 0.576858313
264 O15 Ryd(4p) 0.000136527 - 0.769275859
265 O15 Ryd(5p) 0.000072466 - 5.096105391
266 O15 Val(2p) 1.376287531 - -0.457154057
267 O15 Ryd(3p) 0.001407868 - 0.528694507
268 O15 Ryd(4p) 0.000120081 - 0.734352316
269 O15 Ryd(5p) 0.000020335 - 4.802001983
270 O15 Ryd(3d) 0.003523667 - 1.782317270
271 O15 Ryd(4d) 0.000036525 - 6.763330187
272 O15 Ryd(3d) 0.001132091 - 1.542965898
273 O15 Ryd(4d) 0.000009681 - 6.575339333
274 O15 Ryd(3d) 0.003866150 - 1.835652292
275 O15 Ryd(4d) 0.000022999 - 6.743715375
276 O15 Ryd(3d) 0.003901324 - 1.842560201
277 O15 Ryd(4d) 0.000032193 - 6.756983451
278 O15 Ryd(3d) 0.002494383 - 1.612318272
279 O15 Ryd(4d) 0.000024010 - 6.614795778
280 O16 Cor(1S) 1.999774226 - -19.130608615
281 O16 Val(2S) 1.746600363 - -1.089808696
282 O16 Ryd(3S) 0.001261004 - 1.210782457
283 O16 Ryd(4S) 0.000274327 - 1.692029171
284 O16 Ryd(5S) 0.000000301 - 49.298298657
285 O16 Val(2p) 1.600841004 - -0.466429908
286 O16 Ryd(3p) 0.002141261 - 0.604142860
287 O16 Ryd(4p) 0.000141210 - 0.676647156
288 O16 Ryd(5p) 0.000032507 - 5.001467206
289 O16 Val(2p) 1.450933036 - -0.462265760
290 O16 Ryd(3p) 0.002192125 - 0.651028352
291 O16 Ryd(4p) 0.000258988 - 0.796906087
292 O16 Ryd(5p) 0.000044991 - 5.059887779
293 O16 Val(2p) 1.548404786 - -0.469995596
294 O16 Ryd(3p) 0.002111879 - 0.499206870
295 O16 Ryd(4p) 0.000239350 - 0.700701390
296 O16 Ryd(5p) 0.000005971 - 4.801165823
297 O16 Ryd(3d) 0.003973653 - 1.923916827
298 O16 Ryd(4d) 0.000033205 - 6.822492330
299 O16 Ryd(3d) 0.002472032 - 1.551083157
300 O16 Ryd(4d) 0.000024336 - 6.611302508
301 O16 Ryd(3d) 0.002038323 - 1.622922261
302 O16 Ryd(4d) 0.000025959 - 6.658717325
303 O16 Ryd(3d) 0.004244235 - 1.801223831
304 O16 Ryd(4d) 0.000048962 - 6.815815574
305 O16 Ryd(3d) 0.001359008 - 1.604389508
306 O16 Ryd(4d) 0.000010125 - 6.624702648
307 H17 Val(1S) 0.694791871 - -0.171380304
308 H17 Ryd(2S) 0.001147992 - 0.737852040
309 H17 Ryd(3S) 0.000072040 - 1.800358890
310 H17 Ryd(2p) 0.000109865 - 2.160322691
311 H17 Ryd(2p) 0.000154935 - 2.104589817
312 H17 Ryd(2p) 0.000349625 - 2.688353167

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%) 1.066453640 - -0.355931440
2 BD(1)C2(C1) 2s(30.68%)p2.25(69.18%)d0.00(0.14%) 0.929677801 - -0.292193947
3 BD(1)C1(C6) 1s(29.18%)p2.42(70.70%)d0.00(0.12%) 1.004368361 - -0.359116612
4 BD(1)C6(C1) 6s(32.00%)p2.12(67.95%)d0.00(0.05%) 0.994615609 - -0.352165840
5 BD(1)C1(N14) 1s(18.15%)p4.50(81.69%)d0.01(0.16%) 0.843927400 - -0.350839582
6 BD(1)N14(C1) 14s(31.92%)p2.13(68.03%)d0.00(0.05%) 1.278111332 - -0.605852230
7 BD(1)C1(H17) 1s(20.83%)p3.80(79.06%)d0.01(0.11%) 1.236554602 - -0.383801807
8 BD(1)H17(C1) 17s(99.96%)p0.00(0.04%) 0.695069469 - -0.169784168
9 BD(1)C2(C3) 2s(38.94%)p1.57(60.96%)d0.00(0.11%) 0.998320051 - -0.244095832
10 BD(1)C3(C2) 3s(37.28%)p1.68(62.60%)d0.00(0.12%) 0.996823989 - -0.244177574
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.91%)d0.00(0.08%) 0.906357570 - -0.306560585
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.977901519 - -0.299355087
13 BD(1)C2(H13) 2s(30.22%)p2.31(69.73%)d0.00(0.05%) 1.242591166 - -0.336840343
14 BD(1)H13(C2) 13s(99.95%)p0.00(0.05%) 0.742646405 - -0.110195825
15 BD(1)C3(C4) 3s(32.72%)p2.05(67.16%)d0.00(0.12%) 0.993181318 - -0.279607059
16 BD(1)C4(C3) 4s(34.44%)p1.90(65.46%)d0.00(0.10%) 1.003509990 - -0.287135674
17 BD(1)C3(H12) 3s(29.89%)p2.34(70.07%)d0.00(0.04%) 1.240147851 - -0.327926812
18 BD(1)H12(C3) 12s(99.96%)p0.00(0.04%) 0.748784694 - -0.107646147
19 BD(1)C4(C5) 4s(36.78%)p1.72(63.11%)d0.00(0.11%) 0.976811142 - -0.255085773
20 BD(1)C5(C4) 5s(37.31%)p1.68(62.57%)d0.00(0.11%) 1.016339049 - -0.273506866
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.90%)d0.00(0.09%) 0.789757940 - -0.307685386
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.057381420 - -0.320177352
23 BD(1)C4(H11) 4s(28.65%)p2.49(71.29%)d0.00(0.06%) 1.231162186 - -0.335991592
24 BD(1)H11(C4) 11s(99.96%)p0.00(0.04%) 0.757357246 - -0.122894795
25 BD(1)C5(C6) 5s(32.69%)p2.05(67.16%)d0.00(0.15%) 0.961768253 - -0.285276097
26 BD(1)C6(C5) 6s(36.95%)p1.71(63.01%)d0.00(0.05%) 1.035461545 - -0.323657691
27 BD(1)C5(H10) 5s(29.87%)p2.35(70.08%)d0.00(0.04%) 1.233795387 - -0.349674930
28 BD(1)H10(C5) 10s(99.95%)p0.00(0.05%) 0.754028621 - -0.137745586
29 BD(1)C6(N7) 6s(30.75%)p2.25(69.15%)d0.00(0.09%) 0.801212071 - -0.261263151
30 BD(1)N7(C6) 7s(40.82%)p1.44(58.95%)d0.01(0.23%) 1.206466909 - -0.545529973
31 BD(2)C6(N7) 6s(0.04%)p99.99(99.83%)d3.73(0.13%) 0.798864906 - -0.341516620
32 BD(2)N7(C6) 7s(0.01%)p99.99(99.92%)d6.57(0.07%) 1.526911680 - -0.474593747
33 BD(1)N7(H8) 7s(30.26%)p2.30(69.60%)d0.00(0.14%) 1.459970568 - -0.585956688
34 BD(1)H8(N7) 8s(99.94%)p0.00(0.06%) 0.550301923 - -0.094310275
35 BD(1)N7(H9) 7s(28.70%)p2.48(71.17%)d0.00(0.13%) 1.423470684 - -0.575868064
36 BD(1)H9(N7) 9s(99.96%)p0.00(0.04%) 0.573614852 - -0.114886682
37 BD(1)N14(O15) 14s(32.84%)p2.04(67.05%)d0.00(0.10%) 1.002202057 - -0.505465254
38 BD(1)O15(N14) 15s(25.38%)p2.92(74.16%)d0.02(0.46%) 1.053345108 - -0.529705955
39 BD(2)N14(O15) 14s(1.74%)p56.41(98.04%)d0.13(0.22%) 1.152596373 - -0.502503567
40 BD(2)O15(N14) 15s(0.37%)p99.99(99.28%)d0.96(0.35%) 1.374545401 - -0.460540172
41 BD(1)N14(O16) 14s(33.41%)p1.99(66.48%)d0.00(0.11%) 1.005838288 - -0.517618026
42 BD(1)O16(N14) 16s(23.03%)p3.32(76.54%)d0.02(0.43%) 1.076686826 - -0.528493135
43 CR(1)C1 s(100.00%)p0.00(0.00%) 1.998926504 - -10.319148494
44 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999087763 - -10.241199239
45 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999083611 - -10.224145248
46 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999171525 - -10.257143909
47 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999021859 - -10.236235470
48 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999135999 - -10.339345700
49 CR(1)N7 s(100.00%)p0.00(0.00%) 1.999291894 - -14.389364977
50 CR(1)N14 s(100.00%)p0.00(0.00%) 1.999552906 - -14.596605413
51 CR(1)O15 s(100.00%)p0.00(0.00%) 1.999772410 - -19.124700899
52 CR(1)O16 s(100.00%)p0.00(0.00%) 1.999773448 - -19.131497929
53 LP(1)O15 s(74.23%)p0.35(25.73%)d0.00(0.04%) 1.977673566 - -0.984202353
54 LP(2)O15 s(0.05%)p99.99(99.72%)d4.83(0.23%) 1.865857252 - -0.477180406
55 LP(1)O16 s(75.21%)p0.33(24.76%)d0.00(0.03%) 1.974917018 - -0.992468516
56 LP(2)O16 s(0.06%)p99.99(99.72%)d3.40(0.22%) 1.872842641 - -0.485148953
57 LP(3)O16 s(1.71%)p57.17(97.98%)d0.18(0.31%) 1.438688570 - -0.473497628
58 RY*(1)C1 s(1.47%)p65.48(96.24%)d1.56(2.29%) 0.008148211 - 0.721843003
59 RY*(2)C1 s(1.33%)p68.64(90.98%)d5.80(7.69%) 0.003619666 - 0.784392398
60 RY*(3)C1 s(52.60%)p0.63(33.28%)d0.27(14.13%) 0.001606682 - 1.280504259
61 RY*(4)C1 s(16.15%)p3.39(54.77%)d1.80(29.09%) 0.001344271 - 0.674281680
62 RY*(5)C1 s(2.96%)p3.52(10.43%)d29.22(86.61%) 0.000849792 - 1.229609484
63 RY*(6)C1 s(7.04%)p1.81(12.76%)d11.40(80.20%) 0.000598493 - 1.692427269
64 RY*(7)C1 s(2.72%)p7.72(21.00%)d28.05(76.28%) 0.000409538 - 1.696707637
65 RY*(8)C1 s(0.79%)p64.17(50.95%)d60.78(48.25%) 0.000368729 - 1.438786536
66 RY*(9)C1 s(1.43%)p13.73(19.69%)d54.99(78.87%) 0.000281456 - 1.850775820
67 RY*(10)C1 s(26.19%)p1.20(31.53%)d1.61(42.28%) 0.000252134 - 1.775584587
68 RY*(11)C1 s(33.82%)p1.24(42.04%)d0.71(24.13%) 0.000183190 - 1.350780223
69 RY*(12)C1 s(5.85%)p7.24(42.38%)d8.85(51.77%) 0.000129813 - 2.393913483
70 RY*(13)C1 s(10.31%)p4.52(46.59%)d4.18(43.10%) 0.000104717 - 2.401122398
71 RY*(14)C1 s(1.58%)p23.46(37.16%)d38.67(61.25%) 0.000069216 - 2.196764265
72 RY*(15)C1 s(0.75%)p26.41(19.70%)d99.99(79.55%) 0.000030884 - 2.551136156
73 RY*(16)C1 s(8.60%)p6.58(56.54%)d4.05(34.86%) 0.000037582 - 2.304371935
74 RY*(17)C1 s(2.98%)p6.90(20.57%)d25.63(76.45%) 0.000013265 - 3.030652543
75 RY*(18)C1 s(4.52%)p12.33(55.81%)d8.77(39.67%) 0.000015840 - 1.981123039
76 RY*(19)C1 s(6.22%)p13.16(81.85%)d1.92(11.92%) 0.000004556 - 2.227212192
77 RY*(20)C1 s(95.39%)p0.02(2.00%)d0.03(2.61%) 0.000001216 - 21.551917766
78 RY*(21)C1 s(16.41%)p3.64(59.79%)d1.45(23.80%) 0.000009650 - 1.281379391
79 RY*(22)C1 s(0.84%)p17.16(14.42%)d99.99(84.74%) 0.000004324 - 3.166292854
80 RY*(1)C2 s(0.39%)p99.99(90.72%)d22.65(8.89%) 0.005387799 - 1.040343004
81 RY*(2)C2 s(2.89%)p31.71(91.69%)d1.88(5.42%) 0.003438029 - 0.682219454
82 RY*(3)C2 s(21.73%)p3.37(73.30%)d0.23(4.97%) 0.002025122 - 0.831120781
83 RY*(4)C2 s(21.74%)p2.36(51.28%)d1.24(26.98%) 0.000708874 - 1.187130030
84 RY*(5)C2 s(14.59%)p0.86(12.49%)d5.00(72.92%) 0.000470222 - 1.295675328
85 RY*(6)C2 s(30.79%)p0.97(29.87%)d1.28(39.34%) 0.000419200 - 1.301918039
86 RY*(7)C2 s(35.78%)p0.25(8.93%)d1.55(55.29%) 0.000267616 - 1.627168785
87 RY*(8)C2 s(7.87%)p2.16(16.98%)d9.55(75.15%) 0.000221976 - 2.082849885
88 RY*(9)C2 s(4.45%)p15.94(70.89%)d5.54(24.66%) 0.000130533 - 1.749804538
89 RY*(10)C2 s(20.59%)p1.03(21.27%)d2.82(58.14%) 0.000097513 - 1.874227875
90 RY*(11)C2 s(7.98%)p5.85(46.72%)d5.67(45.30%) 0.000066671 - 2.246566362
91 RY*(12)C2 s(0.35%)p99.99(40.98%)d99.99(58.67%) 0.000042685 - 1.690133282
92 RY*(13)C2 s(12.26%)p1.27(15.53%)d5.89(72.20%) 0.000027394 - 2.159578238
93 RY*(14)C2 s(1.90%)p38.40(73.13%)d13.11(24.96%) 0.000016257 - 1.731152166
94 RY*(15)C2 s(0.58%)p28.51(16.61%)d99.99(82.81%) 0.000023923 - 2.451998526
95 RY*(16)C2 s(6.90%)p7.06(48.75%)d6.42(44.34%) 0.000020418 - 2.174172637
96 RY*(17)C2 s(3.93%)p10.98(43.14%)d13.47(52.93%) 0.000005617 - 1.433243810
97 RY*(18)C2 s(2.95%)p2.68(7.91%)d30.20(89.14%) 0.000001209 - 3.088422978
98 RY*(19)C2 s(92.73%)p0.06(5.75%)d0.02(1.52%) 0.000002087 - 20.248298454
99 RY*(20)C2 s(4.18%)p19.84(82.99%)d3.07(12.82%) 0.000001481 - 2.538341074
100 RY*(21)C2 s(5.47%)p8.70(47.57%)d8.58(46.96%) 0.000002310 - 2.282700988
101 RY*(22)C2 s(0.09%)p41.08(3.72%)d99.99(96.19%) 0.000001749 - 3.227881962
102 RY*(1)C3 s(0.46%)p99.99(91.12%)d18.20(8.42%) 0.006395150 - 1.058515068
103 RY*(2)C3 s(0.76%)p99.99(98.73%)d0.66(0.50%) 0.002325651 - 1.186681760
104 RY*(3)C3 s(3.31%)p15.25(50.55%)d13.92(46.13%) 0.000707744 - 1.330982343
105 RY*(4)C3 s(5.31%)p11.16(59.26%)d6.67(35.43%) 0.000657730 - 0.918902370
106 RY*(5)C3 s(49.14%)p0.17(8.37%)d0.86(42.49%) 0.000583451 - 1.470378692
107 RY*(6)C3 s(7.38%)p3.98(29.34%)d8.58(63.28%) 0.000193233 - 1.489865642
108 RY*(7)C3 s(32.94%)p0.42(13.72%)d1.62(53.34%) 0.000175576 - 1.369693955
109 RY*(8)C3 s(56.70%)p0.11(6.48%)d0.65(36.82%) 0.000124686 - 1.289780224
110 RY*(9)C3 s(1.45%)p16.22(23.60%)d51.52(74.95%) 0.000066835 - 1.708467611
111 RY*(10)C3 s(4.59%)p6.32(29.00%)d14.47(66.41%) 0.000049471 - 2.451425450
112 RY*(11)C3 s(5.54%)p5.50(30.46%)d11.55(64.00%) 0.000037135 - 2.929235774
113 RY*(12)C3 s(14.57%)p4.92(71.72%)d0.94(13.71%) 0.000036499 - 4.152315476
114 RY*(13)C3 s(10.37%)p0.91(9.39%)d7.74(80.24%) 0.000008019 - 2.319782674
115 RY*(14)C3 s(0.10%)p99.99(81.72%)d99.99(18.18%) 0.000002043 - 1.253830225
116 RY*(15)C3 s(1.21%)p48.13(58.21%)d33.54(40.58%) 0.000004526 - 1.949896101
117 RY*(16)C3 s(84.35%)p0.16(13.60%)d0.02(2.05%) 0.000003077 - 18.096882816
118 RY*(17)C3 s(0.43%)p31.70(13.79%)d99.99(85.78%) 0.000003741 - 1.954499402
119 RY*(18)C3 s(0.08%)p25.69(2.12%)d99.99(97.80%) 0.000005462 - 2.538088322
120 RY*(19)C3 s(1.78%)p45.74(81.60%)d9.31(16.61%) 0.000002129 - 0.792325608
121 RY*(20)C3 s(18.59%)p1.42(26.46%)d2.96(54.95%) 0.000004150 - 2.243232778
122 RY*(21)C3 s(0.51%)p99.99(95.39%)d7.96(4.09%) 0.000002903 - 2.527899255
123 RY*(22)C3 s(0.51%)p10.93(5.61%)d99.99(93.88%) 0.000002581 - 3.130781341
124 RY*(1)C4 s(0.35%)p99.99(90.49%)d26.05(9.16%) 0.006231455 - 1.030097671
125 RY*(2)C4 s(0.92%)p99.99(97.25%)d2.00(1.83%) 0.002203264 - 1.164146930
126 RY*(3)C4 s(1.39%)p26.04(36.13%)d45.04(62.48%) 0.000708472 - 1.294599911
127 RY*(4)C4 s(0.34%)p99.04(33.95%)d99.99(65.71%) 0.000676712 - 1.328310825
128 RY*(5)C4 s(28.04%)p0.19(5.23%)d2.38(66.73%) 0.000617099 - 1.680005950
129 RY*(6)C4 s(47.97%)p0.29(14.13%)d0.79(37.90%) 0.000161673 - 3.360395243
130 RY*(7)C4 s(43.07%)p0.27(11.80%)d1.05(45.12%) 0.000137461 - 1.014422033
131 RY*(8)C4 s(1.62%)p33.46(54.14%)d27.35(44.25%) 0.000137616 - 1.596596840
132 RY*(9)C4 s(36.79%)p0.78(28.76%)d0.94(34.45%) 0.000081422 - 1.246784332
133 RY*(10)C4 s(0.35%)p99.99(76.97%)d65.38(22.69%) 0.000040064 - 2.105353969
134 RY*(11)C4 s(1.18%)p16.27(19.17%)d67.59(79.65%) 0.000023545 - 1.168140458
135 RY*(12)C4 s(2.15%)p22.05(47.38%)d23.49(50.47%) 0.000026382 - 2.037379463
136 RY*(13)C4 s(3.09%)p4.57(14.12%)d26.78(82.78%) 0.000017956 - 2.899496404
137 RY*(14)C4 s(7.12%)p11.50(81.96%)d1.53(10.92%) 0.000005307 - 2.578865920
138 RY*(15)C4 s(0.25%)p99.99(97.51%)d8.78(2.23%) 0.000002244 - 0.318099331
139 RY*(16)C4 s(0.31%)p5.89(1.82%)d99.99(97.87%) 0.000000620 - 3.079834519
140 RY*(17)C4 s(0.88%)p99.99(92.10%)d8.02(7.03%) 0.000000932 - 2.436421719
141 RY*(18)C4 s(0.09%)p99.99(22.44%)d99.99(77.47%) 0.000000754 - 1.437900735
142 RY*(19)C4 s(97.07%)p0.01(1.28%)d0.02(1.65%) 0.000002305 - 19.326481305
143 RY*(20)C4 s(26.13%)p0.79(20.64%)d2.04(53.23%) 0.000003909 - 2.320996723
144 RY*(21)C4 s(0.40%)p99.99(47.87%)d99.99(51.73%) 0.000002987 - 1.588597302
145 RY*(22)C4 s(0.62%)p8.16(5.08%)d99.99(94.29%) 0.000000769 - 3.053897677
146 RY*(1)C5 s(1.34%)p66.51(88.91%)d7.29(9.75%) 0.006207614 - 1.064754821
147 RY*(2)C5 s(0.21%)p99.99(96.70%)d14.85(3.09%) 0.002593998 - 0.997698671
148 RY*(3)C5 s(60.39%)p0.14(8.70%)d0.51(30.91%) 0.000995001 - 1.491146830
149 RY*(4)C5 s(0.27%)p99.99(92.17%)d28.14(7.56%) 0.000653684 - 0.369624553
150 RY*(5)C5 s(2.08%)p24.14(50.32%)d22.83(47.59%) 0.000412385 - 1.394912977
151 RY*(6)C5 s(0.09%)p99.99(12.23%)d99.99(87.68%) 0.000326070 - 1.265144423
152 RY*(7)C5 s(20.94%)p1.41(29.51%)d2.37(49.55%) 0.000217549 - 1.915451720
153 RY*(8)C5 s(17.87%)p3.06(54.78%)d1.53(27.34%) 0.000131615 - 1.044448158
154 RY*(9)C5 s(11.27%)p1.38(15.59%)d6.49(73.14%) 0.000091539 - 1.581543291
155 RY*(10)C5 s(22.75%)p2.14(48.63%)d1.26(28.62%) 0.000062676 - 2.628305097
156 RY*(11)C5 s(46.99%)p0.68(31.82%)d0.45(21.18%) 0.000072249 - 1.605187762
157 RY*(12)C5 s(4.09%)p5.87(24.03%)d17.56(71.87%) 0.000026730 - 2.496416447
158 RY*(13)C5 s(0.77%)p34.29(26.44%)d94.41(72.79%) 0.000031408 - 2.815067638
159 RY*(14)C5 s(8.11%)p1.01(8.16%)d10.32(83.73%) 0.000007983 - 3.058359644
160 RY*(15)C5 s(1.06%)p16.61(17.62%)d76.69(81.32%) 0.000016152 - 1.484759866
161 RY*(16)C5 s(12.20%)p5.81(70.84%)d1.39(16.97%) 0.000006786 - 2.348072333
162 RY*(17)C5 s(0.97%)p72.76(70.31%)d29.73(28.73%) 0.000005934 - 0.678589905
163 RY*(18)C5 s(1.40%)p2.69(3.75%)d67.92(94.85%) 0.000000656 - 3.328741008
164 RY*(19)C5 s(0.07%)p99.99(97.15%)d36.98(2.77%) 0.000002769 - 2.609578144
165 RY*(20)C5 s(0.68%)p67.15(45.67%)d78.87(53.65%) 0.000001697 - 1.974151826
166 RY*(21)C5 s(85.03%)p0.07(6.20%)d0.10(8.76%) 0.000001667 - 18.557967579
167 RY*(22)C5 s(1.54%)p0.46(0.71%)d63.29(97.75%) 0.000001439 - 3.520654744
168 RY*(1)C6 s(0.23%)p99.99(91.16%)d37.88(8.61%) 0.005600763 - 1.055344187
169 RY*(2)C6 s(1.11%)p80.43(88.89%)d9.05(10.00%) 0.005089367 - 0.988900772
170 RY*(3)C6 s(30.01%)p0.46(13.71%)d1.87(56.27%) 0.001908196 - 1.274653591
171 RY*(4)C6 s(9.67%)p1.06(10.25%)d8.28(80.08%) 0.001759595 - 1.660690211
172 RY*(5)C6 s(5.40%)p9.40(50.77%)d8.12(43.83%) 0.001206424 - 1.782390917
173 RY*(6)C6 s(13.75%)p2.65(36.49%)d3.62(49.75%) 0.000783732 - 2.189196807
174 RY*(7)C6 s(14.74%)p2.73(40.27%)d3.05(44.99%) 0.000579947 - 1.451174423
175 RY*(8)C6 s(35.48%)p0.31(10.99%)d1.51(53.54%) 0.000435642 - 1.756913943
176 RY*(9)C6 s(1.02%)p28.00(28.70%)d68.57(70.28%) 0.000225917 - 1.532098914
177 RY*(10)C6 s(1.39%)p22.15(30.73%)d48.93(67.88%) 0.000140764 - 1.578732700
178 RY*(11)C6 s(26.34%)p0.78(20.56%)d2.02(53.10%) 0.000103198 - 3.541929932
179 RY*(12)C6 s(0.55%)p23.23(12.74%)d99.99(86.71%) 0.000095401 - 1.993034230
180 RY*(13)C6 s(19.27%)p1.82(35.05%)d2.37(45.67%) 0.000072240 - 2.281569766
181 RY*(14)C6 s(4.30%)p14.41(61.90%)d7.87(33.81%) 0.000076983 - 2.774225136
182 RY*(15)C6 s(0.90%)p37.15(33.60%)d72.42(65.49%) 0.000045213 - 2.499574304
183 RY*(16)C6 s(36.15%)p1.44(51.96%)d0.33(11.89%) 0.000022566 - 2.494737826
184 RY*(17)C6 s(7.38%)p5.97(44.06%)d6.58(48.56%) 0.000029150 - 1.512693991
185 RY*(18)C6 s(6.42%)p7.31(46.95%)d7.26(46.63%) 0.000013848 - 3.705030656
186 RY*(19)C6 s(72.95%)p0.27(19.38%)d0.11(7.66%) 0.000002510 - 16.138633974
187 RY*(20)C6 s(1.01%)p91.29(92.29%)d6.63(6.70%) 0.000004083 - 2.405821718
188 RY*(21)C6 s(5.41%)p14.17(76.71%)d3.30(17.88%) 0.000004076 - 0.792584363
189 RY*(22)C6 s(6.77%)p0.43(2.89%)d13.35(90.34%) 0.000002089 - 3.160726337
190 RY*(1)N7 s(0.14%)p99.99(94.58%)d38.85(5.28%) 0.003067830 - 0.962121247
191 RY*(2)N7 s(0.14%)p99.99(90.60%)d66.06(9.26%) 0.002465232 - 0.427631401
192 RY*(3)N7 s(5.93%)p3.65(21.63%)d12.21(72.43%) 0.000386964 - 1.369888943
193 RY*(4)N7 s(46.67%)p0.72(33.62%)d0.42(19.71%) 0.000359593 - 1.389532222
194 RY*(5)N7 s(3.95%)p11.64(45.99%)d12.67(50.06%) 0.000286126 - 1.174146741
195 RY*(6)N7 s(19.68%)p1.40(27.53%)d2.68(52.79%) 0.000252701 - 0.858289762
196 RY*(7)N7 s(19.59%)p3.16(61.89%)d0.94(18.51%) 0.000155428 - 0.699650605
197 RY*(8)N7 s(1.79%)p19.61(35.17%)d35.15(63.04%) 0.000076502 - 1.505781039
198 RY*(9)N7 s(7.66%)p8.80(67.40%)d3.25(24.94%) 0.000042357 - 0.819992384
199 RY*(10)N7 s(18.74%)p2.10(39.36%)d2.24(41.90%) 0.000044952 - 2.146667979
200 RY*(11)N7 s(7.62%)p8.27(62.99%)d3.86(29.39%) 0.000021987 - 1.104448627
201 RY*(12)N7 s(46.06%)p0.59(27.28%)d0.58(26.66%) 0.000019562 - 1.178412906
202 RY*(13)N7 s(2.51%)p8.32(20.90%)d30.50(76.59%) 0.000019166 - 1.168686283
203 RY*(14)N7 s(0.23%)p17.66(4.00%)d99.99(95.77%) 0.000000842 - 4.568769073
204 RY*(15)N7 s(98.87%)p0.01(0.72%)d0.00(0.41%) 0.000000161 - 34.737337780
205 RY*(16)N7 s(0.03%)p39.84(1.01%)d99.99(98.96%) 0.000000432 - 4.489985323
206 RY*(17)N7 s(3.80%)p24.47(93.11%)d0.81(3.09%) 0.000002655 - 3.821361968
207 RY*(18)N7 s(1.00%)p3.50(3.51%)d95.13(95.48%) 0.000000423 - 4.470108780
208 RY*(19)N7 s(0.06%)p99.99(98.37%)d25.59(1.57%) 0.000000573 - 3.570505388
209 RY*(20)N7 s(0.65%)p8.40(5.44%)d99.99(93.92%) 0.000004836 - 4.484168906
210 RY*(21)N7 s(12.10%)p5.26(63.66%)d2.00(24.24%) 0.000002974 - 2.825774836
211 RY*(22)N7 s(2.99%)p0.53(1.58%)d31.94(95.43%) 0.000000585 - 4.574054052
212 RY*(1)H8 s(99.36%)p0.01(0.64%) 0.001851820 - 1.220539594
213 RY*(2)H8 s(0.99%)p99.86(99.01%) 0.000480131 - 1.750226157
214 RY*(3)H8 s(3.43%)p28.13(96.57%) 0.000187153 - 2.243184175
215 RY*(4)H8 s(76.12%)p0.31(23.88%) 0.000165089 - 2.057848333
216 RY*(5)H8 s(20.16%)p3.96(79.84%) 0.000023838 - 2.232290429
217 RY*(1)H9 s(92.81%)p0.08(7.19%) 0.000841987 - 1.228380495
218 RY*(2)H9 s(0.52%)p99.99(99.48%) 0.000513812 - 1.710862134
219 RY*(3)H9 s(84.42%)p0.18(15.58%) 0.000211632 - 1.843542027
220 RY*(4)H9 s(12.65%)p6.90(87.35%) 0.000121000 - 2.061044294
221 RY*(5)H9 s(9.64%)p9.38(90.36%) 0.000023687 - 2.458979755
222 RY*(1)H10 s(99.92%)p0.00(0.08%) 0.000743787 - 1.083429748
223 RY*(2)H10 s(0.20%)p99.99(99.80%) 0.000242400 - 1.772726151
224 RY*(3)H10 s(79.95%)p0.25(20.05%) 0.000163057 - 1.990589443
225 RY*(4)H10 s(11.67%)p7.57(88.33%) 0.000041598 - 2.383990679
226 RY*(5)H10 s(8.30%)p11.04(91.70%) 0.000041414 - 2.321641134
227 RY*(1)H11 s(93.42%)p0.07(6.58%) 0.000245044 - 1.154765007
228 RY*(2)H11 s(89.18%)p0.12(10.82%) 0.000180638 - 2.024930676
229 RY*(3)H11 s(1.49%)p66.33(98.51%) 0.000150312 - 1.727926725
230 RY*(4)H11 s(1.29%)p76.67(98.71%) 0.000047568 - 2.379410840
231 RY*(5)H11 s(14.67%)p5.82(85.33%) 0.000031044 - 2.266433339
232 RY*(1)H12 s(95.30%)p0.05(4.70%) 0.000348581 - 1.154992473
233 RY*(2)H12 s(0.43%)p99.99(99.57%) 0.000196079 - 1.753850664
234 RY*(3)H12 s(92.51%)p0.08(7.49%) 0.000172740 - 1.936172905
235 RY*(4)H12 s(9.13%)p9.95(90.87%) 0.000030695 - 2.342773018
236 RY*(5)H12 s(2.67%)p36.42(97.33%) 0.000035439 - 2.401351854
237 RY*(1)H13 s(98.98%)p0.01(1.02%) 0.000721939 - 1.131516889
238 RY*(2)H13 s(5.52%)p17.11(94.48%) 0.000213321 - 1.804524750
239 RY*(3)H13 s(80.02%)p0.25(19.98%) 0.000158528 - 1.896124103
240 RY*(4)H13 s(13.43%)p6.45(86.57%) 0.000039076 - 2.351228087
241 RY*(5)H13 s(2.09%)p46.78(97.91%) 0.000030549 - 2.419192608
242 RY*(1)N14 s(0.40%)p99.99(96.84%)d6.85(2.76%) 0.017273376 - 0.821920273
243 RY*(2)N14 s(11.86%)p4.50(53.42%)d2.93(34.72%) 0.008711132 - 1.112959929
244 RY*(3)N14 s(0.77%)p1.87(1.44%)d99.99(97.79%) 0.007334258 - 1.686379676
245 RY*(4)N14 s(27.18%)p1.10(30.03%)d1.57(42.79%) 0.004001455 - 1.522364509
246 RY*(5)N14 s(1.67%)p3.79(6.35%)d54.94(91.97%) 0.003152477 - 2.127567260
247 RY*(6)N14 s(4.58%)p17.05(78.13%)d3.77(17.29%) 0.002352554 - 0.707696153
248 RY*(7)N14 s(48.36%)p0.68(33.08%)d0.38(18.56%) 0.000620981 - 1.323208149
249 RY*(8)N14 s(5.70%)p5.44(31.00%)d11.10(63.29%) 0.000274198 - 1.558801917
250 RY*(9)N14 s(3.75%)p14.84(55.70%)d10.80(40.55%) 0.000104295 - 1.496637549
251 RY*(10)N14 s(5.56%)p10.68(59.39%)d6.31(35.05%) 0.000078899 - 1.264228617
252 RY*(11)N14 s(65.18%)p0.23(14.96%)d0.30(19.87%) 0.000041346 - 2.184595351
253 RY*(12)N14 s(3.15%)p15.17(47.78%)d15.58(49.07%) 0.000033565 - 2.250835900
254 RY*(13)N14 s(3.18%)p29.87(95.12%)d0.53(1.70%) 0.000003497 - 3.754688459
255 RY*(14)N14 s(9.43%)p1.46(13.80%)d8.14(76.77%) 0.000008138 - 3.197281497
256 RY*(15)N14 s(0.18%)p99.99(91.06%)d47.40(8.75%) 0.000003092 - 3.798089495
257 RY*(16)N14 s(1.51%)p3.02(4.55%)d62.42(93.94%) 0.000008152 - 4.503330360
258 RY*(17)N14 s(98.83%)p0.00(0.34%)d0.01(0.84%) 0.000000830 - 33.785071516
259 RY*(18)N14 s(2.23%)p1.62(3.62%)d42.17(94.15%) 0.000007905 - 3.958258724
260 RY*(19)N14 s(1.73%)p47.68(82.55%)d9.08(15.72%) 0.000010234 - 0.737247136
261 RY*(20)N14 s(0.23%)p6.82(1.60%)d99.99(98.17%) 0.000005117 - 4.512949753
262 RY*(21)N14 s(0.91%)p99.99(95.67%)d3.75(3.42%) 0.000000930 - 3.469682330
263 RY*(22)N14 s(3.67%)p1.09(3.99%)d25.15(92.34%) 0.000004932 - 4.333005611
264 RY*(1)O15 s(12.45%)p6.83(85.12%)d0.20(2.43%) 0.003409463 - 0.651841987
265 RY*(2)O15 s(0.15%)p99.99(95.12%)d31.24(4.73%) 0.001895278 - 0.758019945
266 RY*(3)O15 s(55.26%)p0.54(29.63%)d0.27(15.11%) 0.000701729 - 0.929843125
267 RY*(4)O15 s(54.23%)p0.58(31.35%)d0.27(14.42%) 0.000232827 - 1.796636350
268 RY*(5)O15 s(4.61%)p10.78(49.72%)d9.90(45.66%) 0.000145042 - 1.142291289
269 RY*(6)O15 s(17.20%)p4.16(71.57%)d0.65(11.22%) 0.000108862 - 1.257969040
270 RY*(7)O15 s(7.19%)p6.92(49.70%)d6.00(43.12%) 0.000038512 - 1.117004283
271 RY*(8)O15 s(5.08%)p7.33(37.27%)d11.34(57.65%) 0.000047529 - 2.820455363
272 RY*(9)O15 s(5.77%)p3.95(22.81%)d12.37(71.42%) 0.000012859 - 2.024156285
273 RY*(10)O15 s(4.12%)p12.71(52.30%)d10.59(43.58%) 0.000014443 - 1.528181089
274 RY*(11)O15 s(5.88%)p14.46(84.99%)d1.55(9.14%) 0.000006269 - 0.920538843
275 RY*(12)O15 s(1.06%)p91.99(97.96%)d0.92(0.98%) 0.000000515 - 4.751201666
276 RY*(13)O15 s(0.48%)p99.99(95.97%)d7.33(3.54%) 0.000000579 - 4.818174833
277 RY*(14)O15 s(1.74%)p2.32(4.05%)d54.02(94.21%) 0.000000968 - 6.287675821
278 RY*(15)O15 s(21.43%)p2.62(56.15%)d1.05(22.41%) 0.000001329 - 3.496057516
279 RY*(16)O15 s(0.25%)p2.36(0.60%)d99.99(99.15%) 0.000000315 - 6.459367337
280 RY*(17)O15 s(1.26%)p15.28(19.22%)d63.20(79.52%) 0.000006093 - 1.995441766
281 RY*(18)O15 s(0.32%)p11.50(3.73%)d99.99(95.94%) 0.000000361 - 6.456852851
282 RY*(19)O15 s(99.91%)p0.00(0.06%)d0.00(0.04%) 0.000000015 - 49.216387483
283 RY*(20)O15 s(0.69%)p2.97(2.05%)d99.99(97.25%) 0.000000439 - 6.518726829
284 RY*(21)O15 s(0.61%)p15.07(9.22%)d99.99(90.17%) 0.000007259 - 1.561373674
285 RY*(22)O15 s(0.26%)p9.68(2.51%)d99.99(97.23%) 0.000000464 - 6.481487466
286 RY*(1)O16 s(9.32%)p9.51(88.70%)d0.21(1.97%) 0.003410664 - 0.644480410
287 RY*(2)O16 s(0.52%)p99.99(94.28%)d10.10(5.21%) 0.001741365 - 0.734080788
288 RY*(3)O16 s(35.17%)p1.27(44.61%)d0.58(20.23%) 0.000666322 - 0.984318688
289 RY*(4)O16 s(39.32%)p0.83(32.54%)d0.72(28.13%) 0.000301535 - 1.641688929
290 RY*(5)O16 s(21.28%)p2.64(56.26%)d1.06(22.46%) 0.000136627 - 1.114175241
291 RY*(6)O16 s(6.87%)p7.21(49.56%)d6.34(43.57%) 0.000109199 - 1.432503687
292 RY*(7)O16 s(12.20%)p2.90(35.43%)d4.29(52.36%) 0.000084410 - 1.624758617
293 RY*(8)O16 s(1.59%)p37.41(59.46%)d24.50(38.95%) 0.000036264 - 1.579160608
294 RY*(9)O16 s(20.95%)p2.98(62.41%)d0.79(16.64%) 0.000037961 - 3.314178253
295 RY*(10)O16 s(7.90%)p6.40(50.55%)d5.26(41.55%) 0.000033278 - 1.293637512
296 RY*(11)O16 s(3.23%)p29.17(94.08%)d0.84(2.70%) 0.000000613 - 4.949529379
297 RY*(12)O16 s(0.45%)p99.99(99.09%)d1.00(0.45%) 0.000000870 - 4.682193503
298 RY*(13)O16 s(12.27%)p4.59(56.29%)d2.56(31.43%) 0.000004192 - 2.849656866
299 RY*(14)O16 s(0.23%)p17.72(4.11%)d99.99(95.66%) 0.000000835 - 6.474447090
300 RY*(15)O16 s(99.87%)p0.00(0.08%)d0.00(0.05%) 0.000000019 - 49.276589513
301 RY*(16)O16 s(0.09%)p29.74(2.56%)d99.99(97.36%) 0.000000274 - 6.394388671
302 RY*(17)O16 s(4.27%)p6.37(27.22%)d16.03(68.51%) 0.000004493 - 1.336368873
303 RY*(18)O16 s(0.13%)p27.47(3.51%)d99.99(96.36%) 0.000000804 - 6.445993666
304 RY*(19)O16 s(17.37%)p1.40(24.33%)d3.36(58.30%) 0.000005260 - 1.611228008
305 RY*(20)O16 s(2.76%)p1.08(2.97%)d34.18(94.27%) 0.000000806 - 6.390593330
306 RY*(21)O16 s(3.99%)p2.94(11.74%)d21.09(84.27%) 0.000002504 - 1.697891315
307 RY*(22)O16 s(0.19%)p6.57(1.23%)d99.99(98.59%) 0.000000369 - 6.548964418
308 RY*(1)H17 s(96.65%)p0.03(3.35%) 0.001186099 - 0.790484789
309 RY*(2)H17 s(2.63%)p37.07(97.37%) 0.000150435 - 2.102028555
310 RY*(3)H17 s(5.07%)p18.73(94.93%) 0.000108736 - 2.321626620
311 RY*(4)H17 s(93.01%)p0.08(6.99%) 0.000068280 - 1.767504469
312 RY*(5)H17 s(2.68%)p36.26(97.32%) 0.000043310 - 2.508236037

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 2158, 2159 1.976482015 - -0.864073422
2 BD(1)C1-C6 2160, 2161 1.966443174 - -0.877783730
3 BD(1)C1-N14 2162, 2163 1.973316232 - -0.931970500
4 BD(1)C1-H17 2164, 2165 1.915705123 - -0.720317352
5 BD(1)C2-C3 2166, 2167 1.981653838 - -0.937828336
6 BD(2)C2-C3 2168, 2169 1.813875406 - -0.461983853
7 BD(1)C2-H13 2170, 2171 1.973084289 - -0.707916585
8 BD(1)C3-C4 2172, 2173 1.979502977 - -0.871862186
9 BD(1)C3-H12 2174, 2175 1.975247970 - -0.697105581
10 BD(1)C4-C5 2176, 2177 1.980976862 - -0.932237651
11 BD(2)C4-C5 2178, 2179 1.702231039 - -0.463979192
12 BD(1)C4-H11 2180, 2181 1.977780165 - -0.712141329
13 BD(1)C5-C6 2182, 2183 1.974380457 - -0.917568442
14 BD(1)C5-H10 2184, 2185 1.973594017 - -0.716867642
15 BD(1)C6-N7 2186, 2187 1.991953713 - -1.119669823
16 BD(2)C6-N7 2188, 2189 1.971675058 - -0.576740756
17 BD(1)N7-H8 2190, 2191 1.986995661 - -0.881918269
18 BD(1)N7-H9 2192, 2193 1.985222078 - -0.883515868
19 BD(1)N14-O15 2194, 2195 1.995514248 - -1.302835973
20 BD(2)N14-O15 2196, 2197 1.986134828 - -0.660453363
21 BD(1)N14-O16 2198, 2199 1.990158266 - -1.260027742
22 CR(1)C1 2200 1.998926504 - -10.319148494
23 CR(1)C2 2201 1.999087763 - -10.241199239
24 CR(1)C3 2202 1.999083611 - -10.224145248
25 CR(1)C4 2203 1.999171525 - -10.257143909
26 CR(1)C5 2204 1.999021859 - -10.236235470
27 CR(1)C6 2205 1.999135999 - -10.339345700
28 CR(1)N7 2206 1.999291894 - -14.389364977
29 CR(1)N14 2207 1.999552906 - -14.596605413
30 CR(1)O15 2208 1.999772410 - -19.124700899
31 CR(1)O16 2209 1.999773448 - -19.131497929
32 LP(1)O15 2210 1.977673566 - -0.984202353
33 LP(2)O15 2211 1.865857252 - -0.477180406
34 LP(1)O16 2212 1.974917018 - -0.992468516
35 LP(2)O16 2213 1.872842641 - -0.485148953
36 LP(3)O16 2214 1.438688570 - -0.473497628
37 RY*(1)C1 2215 0.008148211 - 0.721843003
38 RY*(2)C1 2216 0.003619666 - 0.784392398
39 RY*(3)C1 2217 0.001606682 - 1.280504259
40 RY*(4)C1 2218 0.001344271 - 0.674281680
41 RY*(5)C1 2219 0.000849792 - 1.229609484
42 RY*(6)C1 2220 0.000598493 - 1.692427269
43 RY*(7)C1 2221 0.000409538 - 1.696707637
44 RY*(8)C1 2222 0.000368729 - 1.438786536
45 RY*(9)C1 2223 0.000281456 - 1.850775820
46 RY*(10)C1 2224 0.000252134 - 1.775584587
47 RY*(11)C1 2225 0.000183190 - 1.350780223
48 RY*(12)C1 2226 0.000129813 - 2.393913483
49 RY*(13)C1 2227 0.000104717 - 2.401122398
50 RY*(14)C1 2228 0.000069216 - 2.196764265
51 RY*(15)C1 2229 0.000030884 - 2.551136156
52 RY*(16)C1 2230 0.000037582 - 2.304371935
53 RY*(17)C1 2231 0.000013265 - 3.030652543
54 RY*(18)C1 2232 0.000015840 - 1.981123039
55 RY*(19)C1 2233 0.000004556 - 2.227212192
56 RY*(20)C1 2234 0.000001216 - 21.551917766
57 RY*(21)C1 2235 0.000009650 - 1.281379391
58 RY*(22)C1 2236 0.000004324 - 3.166292854
59 RY*(1)C2 2237 0.005387799 - 1.040343004
60 RY*(2)C2 2238 0.003438029 - 0.682219454
61 RY*(3)C2 2239 0.002025122 - 0.831120781
62 RY*(4)C2 2240 0.000708874 - 1.187130030
63 RY*(5)C2 2241 0.000470222 - 1.295675328
64 RY*(6)C2 2242 0.000419200 - 1.301918039
65 RY*(7)C2 2243 0.000267616 - 1.627168785
66 RY*(8)C2 2244 0.000221976 - 2.082849885
67 RY*(9)C2 2245 0.000130533 - 1.749804538
68 RY*(10)C2 2246 0.000097513 - 1.874227875
69 RY*(11)C2 2247 0.000066671 - 2.246566362
70 RY*(12)C2 2248 0.000042685 - 1.690133282
71 RY*(13)C2 2249 0.000027394 - 2.159578238
72 RY*(14)C2 2250 0.000016257 - 1.731152166
73 RY*(15)C2 2251 0.000023923 - 2.451998526
74 RY*(16)C2 2252 0.000020418 - 2.174172637
75 RY*(17)C2 2253 0.000005617 - 1.433243810
76 RY*(18)C2 2254 0.000001209 - 3.088422978
77 RY*(19)C2 2255 0.000002087 - 20.248298454
78 RY*(20)C2 2256 0.000001481 - 2.538341074
79 RY*(21)C2 2257 0.000002310 - 2.282700988
80 RY*(22)C2 2258 0.000001749 - 3.227881962
81 RY*(1)C3 2259 0.006395150 - 1.058515068
82 RY*(2)C3 2260 0.002325651 - 1.186681760
83 RY*(3)C3 2261 0.000707744 - 1.330982343
84 RY*(4)C3 2262 0.000657730 - 0.918902370
85 RY*(5)C3 2263 0.000583451 - 1.470378692
86 RY*(6)C3 2264 0.000193233 - 1.489865642
87 RY*(7)C3 2265 0.000175576 - 1.369693955
88 RY*(8)C3 2266 0.000124686 - 1.289780224
89 RY*(9)C3 2267 0.000066835 - 1.708467611
90 RY*(10)C3 2268 0.000049471 - 2.451425450
91 RY*(11)C3 2269 0.000037135 - 2.929235774
92 RY*(12)C3 2270 0.000036499 - 4.152315476
93 RY*(13)C3 2271 0.000008019 - 2.319782674
94 RY*(14)C3 2272 0.000002043 - 1.253830225
95 RY*(15)C3 2273 0.000004526 - 1.949896101
96 RY*(16)C3 2274 0.000003077 - 18.096882816
97 RY*(17)C3 2275 0.000003741 - 1.954499402
98 RY*(18)C3 2276 0.000005462 - 2.538088322
99 RY*(19)C3 2277 0.000002129 - 0.792325608
100 RY*(20)C3 2278 0.000004150 - 2.243232778
101 RY*(21)C3 2279 0.000002903 - 2.527899255
102 RY*(22)C3 2280 0.000002581 - 3.130781341
103 RY*(1)C4 2281 0.006231455 - 1.030097671
104 RY*(2)C4 2282 0.002203264 - 1.164146930
105 RY*(3)C4 2283 0.000708472 - 1.294599911
106 RY*(4)C4 2284 0.000676712 - 1.328310825
107 RY*(5)C4 2285 0.000617099 - 1.680005950
108 RY*(6)C4 2286 0.000161673 - 3.360395243
109 RY*(7)C4 2287 0.000137461 - 1.014422033
110 RY*(8)C4 2288 0.000137616 - 1.596596840
111 RY*(9)C4 2289 0.000081422 - 1.246784332
112 RY*(10)C4 2290 0.000040064 - 2.105353969
113 RY*(11)C4 2291 0.000023545 - 1.168140458
114 RY*(12)C4 2292 0.000026382 - 2.037379463
115 RY*(13)C4 2293 0.000017956 - 2.899496404
116 RY*(14)C4 2294 0.000005307 - 2.578865920
117 RY*(15)C4 2295 0.000002244 - 0.318099331
118 RY*(16)C4 2296 0.000000620 - 3.079834519
119 RY*(17)C4 2297 0.000000932 - 2.436421719
120 RY*(18)C4 2298 0.000000754 - 1.437900735
121 RY*(19)C4 2299 0.000002305 - 19.326481305
122 RY*(20)C4 2300 0.000003909 - 2.320996723
123 RY*(21)C4 2301 0.000002987 - 1.588597302
124 RY*(22)C4 2302 0.000000769 - 3.053897677
125 RY*(1)C5 2303 0.006207614 - 1.064754821
126 RY*(2)C5 2304 0.002593998 - 0.997698671
127 RY*(3)C5 2305 0.000995001 - 1.491146830
128 RY*(4)C5 2306 0.000653684 - 0.369624553
129 RY*(5)C5 2307 0.000412385 - 1.394912977
130 RY*(6)C5 2308 0.000326070 - 1.265144423
131 RY*(7)C5 2309 0.000217549 - 1.915451720
132 RY*(8)C5 2310 0.000131615 - 1.044448158
133 RY*(9)C5 2311 0.000091539 - 1.581543291
134 RY*(10)C5 2312 0.000062676 - 2.628305097
135 RY*(11)C5 2313 0.000072249 - 1.605187762
136 RY*(12)C5 2314 0.000026730 - 2.496416447
137 RY*(13)C5 2315 0.000031408 - 2.815067638
138 RY*(14)C5 2316 0.000007983 - 3.058359644
139 RY*(15)C5 2317 0.000016152 - 1.484759866
140 RY*(16)C5 2318 0.000006786 - 2.348072333
141 RY*(17)C5 2319 0.000005934 - 0.678589905
142 RY*(18)C5 2320 0.000000656 - 3.328741008
143 RY*(19)C5 2321 0.000002769 - 2.609578144
144 RY*(20)C5 2322 0.000001697 - 1.974151826
145 RY*(21)C5 2323 0.000001667 - 18.557967579
146 RY*(22)C5 2324 0.000001439 - 3.520654744
147 RY*(1)C6 2325 0.005600763 - 1.055344187
148 RY*(2)C6 2326 0.005089367 - 0.988900772
149 RY*(3)C6 2327 0.001908196 - 1.274653591
150 RY*(4)C6 2328 0.001759595 - 1.660690211
151 RY*(5)C6 2329 0.001206424 - 1.782390917
152 RY*(6)C6 2330 0.000783732 - 2.189196807
153 RY*(7)C6 2331 0.000579947 - 1.451174423
154 RY*(8)C6 2332 0.000435642 - 1.756913943
155 RY*(9)C6 2333 0.000225917 - 1.532098914
156 RY*(10)C6 2334 0.000140764 - 1.578732700
157 RY*(11)C6 2335 0.000103198 - 3.541929932
158 RY*(12)C6 2336 0.000095401 - 1.993034230
159 RY*(13)C6 2337 0.000072240 - 2.281569766
160 RY*(14)C6 2338 0.000076983 - 2.774225136
161 RY*(15)C6 2339 0.000045213 - 2.499574304
162 RY*(16)C6 2340 0.000022566 - 2.494737826
163 RY*(17)C6 2341 0.000029150 - 1.512693991
164 RY*(18)C6 2342 0.000013848 - 3.705030656
165 RY*(19)C6 2343 0.000002510 - 16.138633974
166 RY*(20)C6 2344 0.000004083 - 2.405821718
167 RY*(21)C6 2345 0.000004076 - 0.792584363
168 RY*(22)C6 2346 0.000002089 - 3.160726337
169 RY*(1)N7 2347 0.003067830 - 0.962121247
170 RY*(2)N7 2348 0.002465232 - 0.427631401
171 RY*(3)N7 2349 0.000386964 - 1.369888943
172 RY*(4)N7 2350 0.000359593 - 1.389532222
173 RY*(5)N7 2351 0.000286126 - 1.174146741
174 RY*(6)N7 2352 0.000252701 - 0.858289762
175 RY*(7)N7 2353 0.000155428 - 0.699650605
176 RY*(8)N7 2354 0.000076502 - 1.505781039
177 RY*(9)N7 2355 0.000042357 - 0.819992384
178 RY*(10)N7 2356 0.000044952 - 2.146667979
179 RY*(11)N7 2357 0.000021987 - 1.104448627
180 RY*(12)N7 2358 0.000019562 - 1.178412906
181 RY*(13)N7 2359 0.000019166 - 1.168686283
182 RY*(14)N7 2360 0.000000842 - 4.568769073
183 RY*(15)N7 2361 0.000000161 - 34.737337780
184 RY*(16)N7 2362 0.000000432 - 4.489985323
185 RY*(17)N7 2363 0.000002655 - 3.821361968
186 RY*(18)N7 2364 0.000000423 - 4.470108780
187 RY*(19)N7 2365 0.000000573 - 3.570505388
188 RY*(20)N7 2366 0.000004836 - 4.484168906
189 RY*(21)N7 2367 0.000002974 - 2.825774836
190 RY*(22)N7 2368 0.000000585 - 4.574054052
191 RY*(1)H8 2369 0.001851820 - 1.220539594
192 RY*(2)H8 2370 0.000480131 - 1.750226157
193 RY*(3)H8 2371 0.000187153 - 2.243184175
194 RY*(4)H8 2372 0.000165089 - 2.057848333
195 RY*(5)H8 2373 0.000023838 - 2.232290429
196 RY*(1)H9 2374 0.000841987 - 1.228380495
197 RY*(2)H9 2375 0.000513812 - 1.710862134
198 RY*(3)H9 2376 0.000211632 - 1.843542027
199 RY*(4)H9 2377 0.000121000 - 2.061044294
200 RY*(5)H9 2378 0.000023687 - 2.458979755
201 RY*(1)H10 2379 0.000743787 - 1.083429748
202 RY*(2)H10 2380 0.000242400 - 1.772726151
203 RY*(3)H10 2381 0.000163057 - 1.990589443
204 RY*(4)H10 2382 0.000041598 - 2.383990679
205 RY*(5)H10 2383 0.000041414 - 2.321641134
206 RY*(1)H11 2384 0.000245044 - 1.154765007
207 RY*(2)H11 2385 0.000180638 - 2.024930676
208 RY*(3)H11 2386 0.000150312 - 1.727926725
209 RY*(4)H11 2387 0.000047568 - 2.379410840
210 RY*(5)H11 2388 0.000031044 - 2.266433339
211 RY*(1)H12 2389 0.000348581 - 1.154992473
212 RY*(2)H12 2390 0.000196079 - 1.753850664
213 RY*(3)H12 2391 0.000172740 - 1.936172905
214 RY*(4)H12 2392 0.000030695 - 2.342773018
215 RY*(5)H12 2393 0.000035439 - 2.401351854
216 RY*(1)H13 2394 0.000721939 - 1.131516889
217 RY*(2)H13 2395 0.000213321 - 1.804524750
218 RY*(3)H13 2396 0.000158528 - 1.896124103
219 RY*(4)H13 2397 0.000039076 - 2.351228087
220 RY*(5)H13 2398 0.000030549 - 2.419192608
221 RY*(1)N14 2399 0.017273376 - 0.821920273
222 RY*(2)N14 2400 0.008711132 - 1.112959929
223 RY*(3)N14 2401 0.007334258 - 1.686379676
224 RY*(4)N14 2402 0.004001455 - 1.522364509
225 RY*(5)N14 2403 0.003152477 - 2.127567260
226 RY*(6)N14 2404 0.002352554 - 0.707696153
227 RY*(7)N14 2405 0.000620981 - 1.323208149
228 RY*(8)N14 2406 0.000274198 - 1.558801917
229 RY*(9)N14 2407 0.000104295 - 1.496637549
230 RY*(10)N14 2408 0.000078899 - 1.264228617
231 RY*(11)N14 2409 0.000041346 - 2.184595351
232 RY*(12)N14 2410 0.000033565 - 2.250835900
233 RY*(13)N14 2411 0.000003497 - 3.754688459
234 RY*(14)N14 2412 0.000008138 - 3.197281497
235 RY*(15)N14 2413 0.000003092 - 3.798089495
236 RY*(16)N14 2414 0.000008152 - 4.503330360
237 RY*(17)N14 2415 0.000000830 - 33.785071516
238 RY*(18)N14 2416 0.000007905 - 3.958258724
239 RY*(19)N14 2417 0.000010234 - 0.737247136
240 RY*(20)N14 2418 0.000005117 - 4.512949753
241 RY*(21)N14 2419 0.000000930 - 3.469682330
242 RY*(22)N14 2420 0.000004932 - 4.333005611
243 RY*(1)O15 2421 0.003409463 - 0.651841987
244 RY*(2)O15 2422 0.001895278 - 0.758019945
245 RY*(3)O15 2423 0.000701729 - 0.929843125
246 RY*(4)O15 2424 0.000232827 - 1.796636350
247 RY*(5)O15 2425 0.000145042 - 1.142291289
248 RY*(6)O15 2426 0.000108862 - 1.257969040
249 RY*(7)O15 2427 0.000038512 - 1.117004283
250 RY*(8)O15 2428 0.000047529 - 2.820455363
251 RY*(9)O15 2429 0.000012859 - 2.024156285
252 RY*(10)O15 2430 0.000014443 - 1.528181089
253 RY*(11)O15 2431 0.000006269 - 0.920538843
254 RY*(12)O15 2432 0.000000515 - 4.751201666
255 RY*(13)O15 2433 0.000000579 - 4.818174833
256 RY*(14)O15 2434 0.000000968 - 6.287675821
257 RY*(15)O15 2435 0.000001329 - 3.496057516
258 RY*(16)O15 2436 0.000000315 - 6.459367337
259 RY*(17)O15 2437 0.000006093 - 1.995441766
260 RY*(18)O15 2438 0.000000361 - 6.456852851
261 RY*(19)O15 2439 0.000000015 - 49.216387483
262 RY*(20)O15 2440 0.000000439 - 6.518726829
263 RY*(21)O15 2441 0.000007259 - 1.561373674
264 RY*(22)O15 2442 0.000000464 - 6.481487466
265 RY*(1)O16 2443 0.003410664 - 0.644480410
266 RY*(2)O16 2444 0.001741365 - 0.734080788
267 RY*(3)O16 2445 0.000666322 - 0.984318688
268 RY*(4)O16 2446 0.000301535 - 1.641688929
269 RY*(5)O16 2447 0.000136627 - 1.114175241
270 RY*(6)O16 2448 0.000109199 - 1.432503687
271 RY*(7)O16 2449 0.000084410 - 1.624758617
272 RY*(8)O16 2450 0.000036264 - 1.579160608
273 RY*(9)O16 2451 0.000037961 - 3.314178253
274 RY*(10)O16 2452 0.000033278 - 1.293637512
275 RY*(11)O16 2453 0.000000613 - 4.949529379
276 RY*(12)O16 2454 0.000000870 - 4.682193503
277 RY*(13)O16 2455 0.000004192 - 2.849656866
278 RY*(14)O16 2456 0.000000835 - 6.474447090
279 RY*(15)O16 2457 0.000000019 - 49.276589513
280 RY*(16)O16 2458 0.000000274 - 6.394388671
281 RY*(17)O16 2459 0.000004493 - 1.336368873
282 RY*(18)O16 2460 0.000000804 - 6.445993666
283 RY*(19)O16 2461 0.000005260 - 1.611228008
284 RY*(20)O16 2462 0.000000806 - 6.390593330
285 RY*(21)O16 2463 0.000002504 - 1.697891315
286 RY*(22)O16 2464 0.000000369 - 6.548964418
287 RY*(1)H17 2465 0.001186099 - 0.790484789
288 RY*(2)H17 2466 0.000150435 - 2.102028555
289 RY*(3)H17 2467 0.000108736 - 2.321626620
290 RY*(4)H17 2468 0.000068280 - 1.767504469
291 RY*(5)H17 2469 0.000043310 - 2.508236037
292 BD*(1)C1-C2 0.019649426 - 0.215948035
293 BD*(1)C1-C6 0.032540795 - 0.166501278
294 BD*(1)C1-N14 0.148722499 - -0.024721311
295 BD*(1)C1-H17 0.015918948 - 0.166731377
296 BD*(1)C2-C3 0.013490200 - 0.449554930
297 BD*(2)C2-C3 0.070383683 - -0.143931819
298 BD*(1)C2-H13 0.012153282 - 0.260880417
299 BD*(1)C3-C4 0.017188331 - 0.305119454
300 BD*(1)C3-H12 0.013684575 - 0.261532622
301 BD*(1)C4-C5 0.012173328 - 0.403645012
302 BD*(2)C4-C5 0.144908321 - -0.163883546
303 BD*(1)C4-H11 0.010739267 - 0.253254941
304 BD*(1)C5-C6 0.022849341 - 0.308634654
305 BD*(1)C5-H10 0.014229992 - 0.229447126
306 BD*(1)C6-N7 0.015725266 - 0.312876700
307 BD*(2)C6-N7 0.354101528 - -0.239369611
308 BD*(1)N7-H8 0.023276830 - 0.201651306
309 BD*(1)N7-H9 0.011863458 - 0.192761122
310 BD*(1)N14-O15 0.060032916 - 0.267664764
311 BD*(2)N14-O15 0.541006946 - -0.302590376
312 BD*(1)N14-O16 0.092366848 - 0.213916582

Quote

There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain