WebMO Job Summary

385013: C6H8N(+1) anilinium C1, 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) Geom=Connectivity
Method B3LYP
Stoichiometry C6H8N(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -288.041947415 Hartree
Dipole Moment 7.0485 Debye
Server class (386596)
CPU time 264.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.4894894 0.18310965648
b 2.4811237 0.08276137821
c 1.7249490 0.05753810524

Partial Charges

Atom Symbol Charge
1 C -0.269450  
2 C 0.420467  
3 N -0.337716  
4 H 0.324097  
5 C -0.054864  
6 C -0.120116  
7 C -0.054538  
8 C -0.195769  
9 H 0.116874  
10 H 0.130219  
11 H 0.131124  
12 H 0.130260  
13 H 0.120125  
14 H 0.323087  
15 H 0.336200  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.6428
2 - 2 - -10.40817
3 - 2 - -10.35372
4 - 2 - -10.3533
5 - 2 - -10.3381
6 - 2 - -10.338
7 - 2 - -10.33307
8 - 2 - -1.20964
9 - 2 - -1.03252
10 - 2 - -0.92647
11 - 2 - -0.92403
12 - 2 - -0.81209
13 - 2 - -0.79673
14 - 2 - -0.78486
15 - 2 - -0.75153
16 - 2 - -0.72019
17 - 2 - -0.65909
18 - 2 - -0.62568
19 - 2 - -0.60546
20 - 2 - -0.59734
21 - 2 - -0.545
22 - 2 - -0.52716
23 - 2 - -0.51997
24 - 2 - -0.43035
25 - 2 - -0.42657
26 - 0 - -0.19419
27 - 0 - -0.1887
28 - 0 - -0.18448
29 - 0 - -0.13296
30 - 0 - -0.12541
31 - 0 - -0.11795
32 - 0 - -0.09339
33 - 0 - -0.08498
34 - 0 - -0.08409
35 - 0 - -0.0683
36 - 0 - -0.06792
37 - 0 - -0.05759
38 - 0 - -0.04258
39 - 0 - -0.04
40 - 0 - -0.0237
41 - 0 - -0.02038
42 - 0 - -0.01643
43 - 0 - -0.0119
44 - 0 - -0.00351
45 - 0 - 0.00318
46 - 0 - 0.01173
47 - 0 - 0.02131
48 - 0 - 0.0282
49 - 0 - 0.03606
50 - 0 - 0.03813
51 - 0 - 0.04657
52 - 0 - 0.05574
53 - 0 - 0.06435
54 - 0 - 0.06979
55 - 0 - 0.07526
56 - 0 - 0.08201
57 - 0 - 0.08688
58 - 0 - 0.09292
59 - 0 - 0.09631
60 - 0 - 0.10876
61 - 0 - 0.11389
62 - 0 - 0.12239
63 - 0 - 0.1422
64 - 0 - 0.14594
65 - 0 - 0.15776
66 - 0 - 0.16974
67 - 0 - 0.1756
68 - 0 - 0.18733
69 - 0 - 0.19446
70 - 0 - 0.2689
71 - 0 - 0.28564
72 - 0 - 0.30983
73 - 0 - 0.32596
74 - 0 - 0.33931
75 - 0 - 0.35589
76 - 0 - 0.3606
77 - 0 - 0.36204
78 - 0 - 0.37245
79 - 0 - 0.37781
80 - 0 - 0.37955
81 - 0 - 0.38232
82 - 0 - 0.39246
83 - 0 - 0.40263
84 - 0 - 0.40656
85 - 0 - 0.45089
86 - 0 - 0.45335
87 - 0 - 0.4604
88 - 0 - 0.47625
89 - 0 - 0.49034
90 - 0 - 0.49696
91 - 0 - 0.51194
92 - 0 - 0.51459
93 - 0 - 0.52086
94 - 0 - 0.53245
95 - 0 - 0.53884
96 - 0 - 0.55949
97 - 0 - 0.57688
98 - 0 - 0.59522
99 - 0 - 0.59893
100 - 0 - 0.61955
101 - 0 - 0.62822
102 - 0 - 0.64885
103 - 0 - 0.65816
104 - 0 - 0.67239
105 - 0 - 0.67388
106 - 0 - 0.67863
107 - 0 - 0.68044
108 - 0 - 0.68328
109 - 0 - 0.68865
110 - 0 - 0.71242
111 - 0 - 0.83679
112 - 0 - 0.84918
113 - 0 - 0.90622
114 - 0 - 0.91205
115 - 0 - 0.91824
116 - 0 - 0.95084
117 - 0 - 1.01974
118 - 0 - 1.03994
119 - 0 - 1.05396
120 - 0 - 1.06282
121 - 0 - 1.07587
122 - 0 - 1.11501
123 - 0 - 1.12625
124 - 0 - 1.14499
125 - 0 - 1.15388
126 - 0 - 1.16793
127 - 0 - 1.17719
128 - 0 - 1.19587
129 - 0 - 1.20725
130 - 0 - 1.23717
131 - 0 - 1.27625
132 - 0 - 1.28706
133 - 0 - 1.3366
134 - 0 - 1.34904
135 - 0 - 1.37562
136 - 0 - 1.39371
137 - 0 - 1.40488
138 - 0 - 1.43908
139 - 0 - 1.45847
140 - 0 - 1.51014
141 - 0 - 1.52683
142 - 0 - 1.55819
143 - 0 - 1.57697
144 - 0 - 1.61539
145 - 0 - 1.62401
146 - 0 - 1.67166
147 - 0 - 1.75069
148 - 0 - 1.78478
149 - 0 - 1.83408
150 - 0 - 1.83668
151 - 0 - 1.96487
152 - 0 - 1.98188
153 - 0 - 2.08118
154 - 0 - 2.08989
155 - 0 - 2.10388
156 - 0 - 2.1756
157 - 0 - 2.18295
158 - 0 - 2.21372
159 - 0 - 2.26826
160 - 0 - 2.27757
161 - 0 - 2.40619
162 - 0 - 2.41393
163 - 0 - 2.453
164 - 0 - 2.45921
165 - 0 - 2.47741
166 - 0 - 2.53223
167 - 0 - 2.53515
168 - 0 - 2.54475
169 - 0 - 2.58643
170 - 0 - 2.60965
171 - 0 - 2.61498
172 - 0 - 2.63431
173 - 0 - 2.68097
174 - 0 - 2.68305
175 - 0 - 2.71072
176 - 0 - 2.71993
177 - 0 - 2.74232
178 - 0 - 2.81846
179 - 0 - 2.86436
180 - 0 - 2.92034
181 - 0 - 2.93993
182 - 0 - 2.95298
183 - 0 - 2.97652
184 - 0 - 3.02691
185 - 0 - 3.03276
186 - 0 - 3.10998
187 - 0 - 3.11538
188 - 0 - 3.12263
189 - 0 - 3.13479
190 - 0 - 3.13805
191 - 0 - 3.15643
192 - 0 - 3.23065
193 - 0 - 3.23897
194 - 0 - 3.27707
195 - 0 - 3.28825
196 - 0 - 3.29819
197 - 0 - 3.33283
198 - 0 - 3.39503
199 - 0 - 3.40854
200 - 0 - 3.42394
201 - 0 - 3.44468
202 - 0 - 3.44691
203 - 0 - 3.4539
204 - 0 - 3.49775
205 - 0 - 3.58136
206 - 0 - 3.59433
207 - 0 - 3.60289
208 - 0 - 3.62925
209 - 0 - 3.66705
210 - 0 - 3.72956
211 - 0 - 3.73166
212 - 0 - 3.76749
213 - 0 - 3.76902
214 - 0 - 3.77983
215 - 0 - 3.85345
216 - 0 - 3.88433
217 - 0 - 4.16122
218 - 0 - 4.34993
219 - 0 - 4.42793
220 - 0 - 4.46341
221 - 0 - 4.52841
222 - 0 - 4.5663
223 - 0 - 4.65603
224 - 0 - 4.74783
225 - 0 - 4.8159
226 - 0 - 4.86666
227 - 0 - 4.91708
228 - 0 - 4.98018
229 - 0 - 5.00835
230 - 0 - 5.13555
231 - 0 - 23.43588
232 - 0 - 23.8338
233 - 0 - 23.84722
234 - 0 - 23.89524
235 - 0 - 23.92528
236 - 0 - 23.97609
237 - 0 - 35.4046
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.22138  
2 C 0.08807  
3 N -0.66782  
4 H 0.44387  
5 C -0.15659  
6 C -0.15655  
7 C -0.15752  
8 C -0.22028  
9 H 0.22724  
10 H 0.23558  
11 H 0.23492  
12 H 0.23548  
13 H 0.22809  
14 H 0.44390  
15 H 0.44299  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999000776 - -10.203133701
2 C1 Val(2S) 0.944059780 - -0.335441484
3 C1 Ryd(4S) 0.001568638 - 0.923984860
4 C1 Ryd(3S) 0.000101062 - 0.635610000
5 C1 Ryd(5S) 0.000009453 - 21.564324963
6 C1 Val(2p) 1.116442799 - -0.237971507
7 C1 Ryd(4p) 0.005276889 - 0.826167854
8 C1 Ryd(3p) 0.000374622 - 0.324953431
9 C1 Ryd(5p) 0.000156117 - 3.193786491
10 C1 Val(2p) 1.138665068 - -0.236077718
11 C1 Ryd(4p) 0.004467467 - 0.954716818
12 C1 Ryd(3p) 0.000317037 - 0.323093151
13 C1 Ryd(5p) 0.000122883 - 3.162389422
14 C1 Val(2p) 1.003827153 - -0.283993435
15 C1 Ryd(4p) 0.001293948 - 0.383055365
16 C1 Ryd(3p) 0.000415041 - 0.166027409
17 C1 Ryd(5p) 0.000022578 - 2.598293889
18 C1 Ryd(3d) 0.000999620 - 1.922726175
19 C1 Ryd(4d) 0.000772035 - 3.410012664
20 C1 Ryd(3d) 0.000303795 - 1.234108174
21 C1 Ryd(4d) 0.000124790 - 2.853915709
22 C1 Ryd(3d) 0.000334810 - 1.202211730
23 C1 Ryd(4d) 0.000069139 - 2.833467156
24 C1 Ryd(3d) 0.000648797 - 1.958273472
25 C1 Ryd(4d) 0.000337623 - 3.392401315
26 C1 Ryd(3d) 0.001614193 - 1.689286718
27 C1 Ryd(4d) 0.000052521 - 3.145604398
28 C2 Cor(1S) 1.998811060 - -10.271461912
29 C2 Val(2S) 0.860808151 - -0.344374441
30 C2 Ryd(3S) 0.000707503 - 0.993747045
31 C2 Ryd(4S) 0.000148951 - 2.971490227
32 C2 Ryd(5S) 0.000014028 - 18.915973253
33 C2 Val(2p) 0.770334969 - -0.244726391
34 C2 Ryd(4p) 0.004563624 - 0.911086778
35 C2 Ryd(3p) 0.000384057 - 0.707568942
36 C2 Ryd(5p) 0.000109008 - 2.971484825
37 C2 Val(2p) 1.126869105 - -0.266828459
38 C2 Ryd(4p) 0.004153694 - 0.898909763
39 C2 Ryd(3p) 0.000422837 - 0.523298010
40 C2 Ryd(5p) 0.000156908 - 3.041363799
41 C2 Val(2p) 1.136341121 - -0.318636567
42 C2 Ryd(3p) 0.001971193 - 0.386922034
43 C2 Ryd(4p) 0.000346656 - 0.394040403
44 C2 Ryd(5p) 0.000065300 - 2.352582639
45 C2 Ryd(3d) 0.000503843 - 2.095592821
46 C2 Ryd(4d) 0.000713024 - 3.358171044
47 C2 Ryd(3d) 0.000416324 - 0.974850939
48 C2 Ryd(4d) 0.000253124 - 3.196858372
49 C2 Ryd(3d) 0.000185564 - 1.055887760
50 C2 Ryd(4d) 0.000462300 - 3.136922690
51 C2 Ryd(3d) 0.000849869 - 2.189896145
52 C2 Ryd(4d) 0.000919259 - 3.303345998
53 C2 Ryd(3d) 0.001235791 - 1.433933561
54 C2 Ryd(4d) 0.000184355 - 3.302819163
55 N3 Cor(1S) 1.999461469 - -14.456457825
56 N3 Val(2S) 1.360732463 - -0.898754383
57 N3 Ryd(3S) 0.000306439 - 0.545848899
58 N3 Ryd(4S) 0.000023977 - 1.183981055
59 N3 Ryd(5S) 0.000000780 - 35.096673552
60 N3 Val(2p) 1.391426240 - -0.526327614
61 N3 Ryd(4p) 0.001112886 - 0.363620461
62 N3 Ryd(3p) 0.000283427 - 0.321280123
63 N3 Ryd(5p) 0.000052320 - 4.166200477
64 N3 Val(2p) 1.452463644 - -0.533157586
65 N3 Ryd(4p) 0.002647544 - 0.421222278
66 N3 Ryd(3p) 0.000086997 - 0.362433647
67 N3 Ryd(5p) 0.000009487 - 4.254566874
68 N3 Val(2p) 1.448873536 - -0.533130143
69 N3 Ryd(4p) 0.000097621 - 0.348031755
70 N3 Ryd(3p) 0.000044833 - 0.236398371
71 N3 Ryd(5p) 0.000028475 - 4.104799840
72 N3 Ryd(3d) 0.001344975 - 1.254325994
73 N3 Ryd(4d) 0.000076363 - 4.643590876
74 N3 Ryd(3d) 0.002302868 - 1.140088685
75 N3 Ryd(4d) 0.000006412 - 4.535096544
76 N3 Ryd(3d) 0.002289832 - 1.266853809
77 N3 Ryd(4d) 0.000022182 - 4.613175967
78 N3 Ryd(3d) 0.001967459 - 1.387322103
79 N3 Ryd(4d) 0.000014958 - 4.697991588
80 N3 Ryd(3d) 0.002116228 - 1.293616238
81 N3 Ryd(4d) 0.000027827 - 4.668015025
82 H4 Val(1S) 0.554813039 - -0.166883737
83 H4 Ryd(2S) 0.000633049 - 0.835528773
84 H4 Ryd(3S) 0.000133664 - 1.660662828
85 H4 Ryd(2p) 0.000207614 - 1.931671154
86 H4 Ryd(2p) 0.000176718 - 2.258326160
87 H4 Ryd(2p) 0.000163185 - 2.024817798
88 C5 Cor(1S) 1.999165488 - -10.192136064
89 C5 Val(2S) 0.957028551 - -0.328170231
90 C5 Ryd(3S) 0.001336449 - 1.141057735
91 C5 Ryd(4S) 0.000089393 - 1.284517764
92 C5 Ryd(5S) 0.000004000 - 20.692106534
93 C5 Val(2p) 1.069814030 - -0.204877833
94 C5 Ryd(4p) 0.004743692 - 0.787186136
95 C5 Ryd(3p) 0.000318125 - 0.333836864
96 C5 Ryd(5p) 0.000140538 - 3.252334733
97 C5 Val(2p) 1.162354818 - -0.213352019
98 C5 Ryd(4p) 0.007069079 - 0.893520613
99 C5 Ryd(3p) 0.000207279 - 0.262068981
100 C5 Ryd(5p) 0.000087261 - 3.300894572
101 C5 Val(2p) 0.948455960 - -0.263115875
102 C5 Ryd(4p) 0.000544456 - 0.390389512
103 C5 Ryd(3p) 0.000200864 - 0.218976471
104 C5 Ryd(5p) 0.000020401 - 2.565565950
105 C5 Ryd(3d) 0.000774451 - 2.008354850
106 C5 Ryd(4d) 0.000637806 - 3.394650361
107 C5 Ryd(3d) 0.000220027 - 1.294432133
108 C5 Ryd(4d) 0.000125215 - 2.840745691
109 C5 Ryd(3d) 0.000421665 - 1.239025611
110 C5 Ryd(4d) 0.000028077 - 2.783429035
111 C5 Ryd(3d) 0.000836494 - 1.996902069
112 C5 Ryd(4d) 0.000498421 - 3.367746909
113 C5 Ryd(3d) 0.001392391 - 1.696737982
114 C5 Ryd(4d) 0.000074095 - 3.097742626
115 C6 Cor(1S) 1.999155878 - -10.186860933
116 C6 Val(2S) 0.960697955 - -0.324373006
117 C6 Ryd(4S) 0.001134956 - 0.933260554
118 C6 Ryd(3S) 0.000102744 - 0.884993394
119 C6 Ryd(5S) 0.000009793 - 21.429452790
120 C6 Val(2p) 1.188005219 - -0.209213129
121 C6 Ryd(4p) 0.007005778 - 0.962560344
122 C6 Ryd(3p) 0.000189334 - 0.310085188
123 C6 Ryd(5p) 0.000048370 - 3.316344691
124 C6 Val(2p) 1.053270902 - -0.199286960
125 C6 Ryd(4p) 0.004193501 - 0.701467836
126 C6 Ryd(3p) 0.000525656 - 0.386164421
127 C6 Ryd(5p) 0.000183262 - 3.238753378
128 C6 Val(2p) 0.936273697 - -0.257989116
129 C6 Ryd(4p) 0.000461968 - 0.402228917
130 C6 Ryd(3p) 0.000180986 - 0.230840867
131 C6 Ryd(5p) 0.000020892 - 2.550466828
132 C6 Ryd(3d) 0.000918255 - 1.940222903
133 C6 Ryd(4d) 0.000414296 - 3.315533615
134 C6 Ryd(3d) 0.000520667 - 1.241009380
135 C6 Ryd(4d) 0.000016561 - 2.736820517
136 C6 Ryd(3d) 0.000190207 - 1.351013583
137 C6 Ryd(4d) 0.000091436 - 2.845022024
138 C6 Ryd(3d) 0.000747628 - 2.090095879
139 C6 Ryd(4d) 0.000754559 - 3.401848101
140 C6 Ryd(3d) 0.001357938 - 1.704611260
141 C6 Ryd(4d) 0.000081713 - 3.067251744
142 C7 Cor(1S) 1.999165341 - -10.192008053
143 C7 Val(2S) 0.956883830 - -0.328051155
144 C7 Ryd(3S) 0.001344445 - 1.137293479
145 C7 Ryd(4S) 0.000089008 - 1.305669006
146 C7 Ryd(5S) 0.000003841 - 20.675169373
147 C7 Val(2p) 1.069706958 - -0.204982581
148 C7 Ryd(4p) 0.004754922 - 0.785803470
149 C7 Ryd(3p) 0.000316271 - 0.333416887
150 C7 Ryd(5p) 0.000140086 - 3.251305136
151 C7 Val(2p) 1.162665169 - -0.213470143
152 C7 Ryd(4p) 0.007097057 - 0.893748803
153 C7 Ryd(3p) 0.000208118 - 0.261234299
154 C7 Ryd(5p) 0.000087274 - 3.299763421
155 C7 Val(2p) 0.949267824 - -0.263106394
156 C7 Ryd(4p) 0.000558280 - 0.390235673
157 C7 Ryd(3p) 0.000204831 - 0.216409421
158 C7 Ryd(5p) 0.000021137 - 2.568301453
159 C7 Ryd(3d) 0.000771238 - 2.009558966
160 C7 Ryd(4d) 0.000634638 - 3.394036682
161 C7 Ryd(3d) 0.000213538 - 1.295294766
162 C7 Ryd(4d) 0.000128697 - 2.839128970
163 C7 Ryd(3d) 0.000423087 - 1.240147277
164 C7 Ryd(4d) 0.000027893 - 2.782186377
165 C7 Ryd(3d) 0.000837721 - 1.996042398
166 C7 Ryd(4d) 0.000500259 - 3.366031441
167 C7 Ryd(3d) 0.001393767 - 1.696871126
168 C7 Ryd(4d) 0.000075203 - 3.096253206
169 C8 Cor(1S) 1.999001429 - -10.203537399
170 C8 Val(2S) 0.944075975 - -0.335740998
171 C8 Ryd(4S) 0.001521890 - 0.931309528
172 C8 Ryd(3S) 0.000099914 - 0.632844843
173 C8 Ryd(5S) 0.000009411 - 21.553630198
174 C8 Val(2p) 1.116438815 - -0.238223208
175 C8 Ryd(4p) 0.005235800 - 0.818925624
176 C8 Ryd(3p) 0.000373614 - 0.329434640
177 C8 Ryd(5p) 0.000155605 - 3.200602446
178 C8 Val(2p) 1.137881196 - -0.236103240
179 C8 Ryd(4p) 0.004457289 - 0.951931417
180 C8 Ryd(3p) 0.000319861 - 0.326453815
181 C8 Ryd(5p) 0.000122847 - 3.164049855
182 C8 Val(2p) 1.003627437 - -0.284169281
183 C8 Ryd(4p) 0.001247069 - 0.381106029
184 C8 Ryd(3p) 0.000412524 - 0.168255843
185 C8 Ryd(5p) 0.000022180 - 2.598471824
186 C8 Ryd(3d) 0.001003876 - 1.925388872
187 C8 Ryd(4d) 0.000771154 - 3.409792664
188 C8 Ryd(3d) 0.000319043 - 1.236876088
189 C8 Ryd(4d) 0.000119492 - 2.852071941
190 C8 Ryd(3d) 0.000339071 - 1.203619931
191 C8 Ryd(4d) 0.000067524 - 2.830835165
192 C8 Ryd(3d) 0.000657486 - 1.958252403
193 C8 Ryd(4d) 0.000335319 - 3.387483589
194 C8 Ryd(3d) 0.001615168 - 1.692676576
195 C8 Ryd(4d) 0.000050920 - 3.144590960
196 H9 Val(1S) 0.771439747 - -0.123619916
197 H9 Ryd(2S) 0.000518021 - 1.083278250
198 H9 Ryd(3S) 0.000137306 - 1.583341182
199 H9 Ryd(2p) 0.000118647 - 2.482775105
200 H9 Ryd(2p) 0.000346387 - 2.658190630
201 H9 Ryd(2p) 0.000196003 - 1.784468028
202 H10 Val(1S) 0.763183740 - -0.085238952
203 H10 Ryd(2S) 0.000425955 - 0.878643146
204 H10 Ryd(3S) 0.000167199 - 1.880188726
205 H10 Ryd(2p) 0.000133872 - 2.503539405
206 H10 Ryd(2p) 0.000313575 - 2.663624412
207 H10 Ryd(2p) 0.000191657 - 1.775533251
208 H11 Val(1S) 0.764018131 - -0.078542569
209 H11 Ryd(2S) 0.000274668 - 0.895440379
210 H11 Ryd(3S) 0.000159048 - 1.899146736
211 H11 Ryd(2p) 0.000393271 - 2.765382949
212 H11 Ryd(2p) 0.000047156 - 2.417664295
213 H11 Ryd(2p) 0.000187084 - 1.781209315
214 H12 Val(1S) 0.763285498 - -0.085193245
215 H12 Ryd(2S) 0.000426138 - 0.878717167
216 H12 Ryd(3S) 0.000167034 - 1.879339150
217 H12 Ryd(2p) 0.000133741 - 2.503880580
218 H12 Ryd(2p) 0.000314268 - 2.663425048
219 H12 Ryd(2p) 0.000191259 - 1.775529676
220 H13 Val(1S) 0.770612797 - -0.122817037
221 H13 Ryd(2S) 0.000503962 - 1.088406861
222 H13 Ryd(3S) 0.000137386 - 1.580496054
223 H13 Ryd(2p) 0.000120317 - 2.487701525
224 H13 Ryd(2p) 0.000342567 - 2.657010684
225 H13 Ryd(2p) 0.000196193 - 1.785293249
226 H14 Val(1S) 0.554771874 - -0.167022887
227 H14 Ryd(2S) 0.000655553 - 0.851808411
228 H14 Ryd(3S) 0.000134877 - 1.654187421
229 H14 Ryd(2p) 0.000195558 - 1.946307592
230 H14 Ryd(2p) 0.000188979 - 2.367882230
231 H14 Ryd(2p) 0.000151963 - 1.911633703
232 H15 Val(1S) 0.555825265 - -0.166013851
233 H15 Ryd(2S) 0.000487262 - 0.954574276
234 H15 Ryd(3S) 0.000122934 - 1.552997190
235 H15 Ryd(2p) 0.000221899 - 1.911900718
236 H15 Ryd(2p) 0.000140034 - 1.778363411
237 H15 Ryd(2p) 0.000216887 - 2.471355188

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(34.38%)p1.90(65.48%)d0.00(0.14%) 0.969165624 - -0.233330055
2 BD(1)C2(C1) 2s(39.03%)p1.56(60.91%)d0.00(0.06%) 1.028586549 - -0.271359369
3 BD(1)C1(C5) 1s(36.27%)p1.75(63.62%)d0.00(0.11%) 1.018752364 - -0.240105173
4 BD(1)C5(C1) 5s(34.82%)p1.87(65.05%)d0.00(0.12%) 0.967515698 - -0.217625113
5 BD(2)C1(C5) 1s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.004722666 - -0.285099525
6 BD(2)C5(C1) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.949094408 - -0.262810572
7 BD(1)C1(H13) 1s(29.21%)p2.42(70.74%)d0.00(0.05%) 1.218601986 - -0.317085226
8 BD(1)H13(C1) 13s(99.96%)p0.00(0.04%) 0.770978222 - -0.120525012
9 BD(1)C2(N3) 2s(21.72%)p3.60(78.19%)d0.00(0.08%) 0.703977702 - -0.297468244
10 BD(1)N3(C2) 3s(32.85%)p2.04(67.06%)d0.00(0.09%) 1.326449043 - -0.615481020
11 BD(1)C2(C8) 2s(39.08%)p1.56(60.86%)d0.00(0.06%) 1.028517110 - -0.270923759
12 BD(1)C8(C2) 8s(34.41%)p1.90(65.45%)d0.00(0.14%) 0.969133918 - -0.233449214
13 BD(2)C2(C8) 2s(0.00%)p1.00(99.98%)d0.00(0.01%) 1.137084202 - -0.319744568
14 BD(2)C8(C2) 8s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.004404378 - -0.283763161
15 BD(1)N3(H4) 3s(22.38%)p3.46(77.46%)d0.01(0.16%) 1.445204684 - -0.622379836
16 BD(1)H4(N3) 4s(99.97%)p0.00(0.03%) 0.554975726 - -0.163542048
17 BD(1)N3(H14) 3s(22.39%)p3.46(77.45%)d0.01(0.16%) 1.444818621 - -0.622197992
18 BD(1)H14(N3) 14s(99.97%)p0.00(0.03%) 0.554930285 - -0.163726173
19 BD(1)N3(H15) 3s(22.32%)p3.47(77.51%)d0.01(0.17%) 1.446532879 - -0.622582795
20 BD(1)H15(N3) 15s(99.97%)p0.00(0.03%) 0.555989977 - -0.162253215
21 BD(1)C5(C6) 5s(35.88%)p1.78(64.01%)d0.00(0.11%) 1.002956281 - -0.221768295
22 BD(1)C6(C5) 6s(35.35%)p1.83(64.54%)d0.00(0.12%) 0.991708153 - -0.216116772
23 BD(1)C5(H12) 5s(29.17%)p2.43(70.78%)d0.00(0.05%) 1.226485166 - -0.289748173
24 BD(1)H12(C5) 12s(99.96%)p0.00(0.04%) 0.763632828 - -0.083173340
25 BD(1)C6(C7) 6s(35.37%)p1.82(64.52%)d0.00(0.12%) 0.991598275 - -0.215832679
26 BD(1)C7(C6) 7s(35.90%)p1.78(63.99%)d0.00(0.11%) 1.003019171 - -0.221572233
27 BD(2)C6(C7) 6s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.937015671 - -0.258057527
28 BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.949931402 - -0.263311851
29 BD(1)C6(H11) 6s(29.16%)p2.43(70.79%)d0.00(0.05%) 1.226124043 - -0.283332273
30 BD(1)H11(C6) 11s(99.96%)p0.00(0.04%) 0.764361665 - -0.076635015
31 BD(1)C7(C8) 7s(34.80%)p1.87(65.08%)d0.00(0.12%) 0.967464998 - -0.217809007
32 BD(1)C8(C7) 8s(36.25%)p1.76(63.64%)d0.00(0.11%) 1.018833761 - -0.240501004
33 BD(1)C7(H10) 7s(29.18%)p2.43(70.78%)d0.00(0.05%) 1.226549757 - -0.289815823
34 BD(1)H10(C7) 10s(99.96%)p0.00(0.04%) 0.763531093 - -0.083220424
35 BD(1)C8(H9) 8s(29.19%)p2.42(70.76%)d0.00(0.05%) 1.217761643 - -0.317191447
36 BD(1)H9(C8) 9s(99.96%)p0.00(0.04%) 0.771808710 - -0.121312109
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999002990 - -10.203527809
38 CR(1)C2 s(100.00%)p0.00(0.00%) 1.998816393 - -10.271529188
39 CR(1)N3 s(100.00%)p0.00(0.00%) 1.999460223 - -14.456700155
40 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999167880 - -10.192310865
41 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999158085 - -10.187116966
42 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999167742 - -10.192182905
43 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999003688 - -10.203939872
44 RY*(1)C1 s(0.66%)p99.99(87.04%)d18.59(12.30%) 0.005434646 - 1.127746529
45 RY*(2)C1 s(1.62%)p59.98(96.87%)d0.94(1.51%) 0.002149009 - 1.119535086
46 RY*(3)C1 s(1.10%)p77.85(85.35%)d12.36(13.55%) 0.001160988 - 0.498917608
47 RY*(4)C1 s(46.45%)p0.21(9.53%)d0.95(44.02%) 0.001014927 - 1.521972110
48 RY*(5)C1 s(0.34%)p31.75(10.78%)d99.99(88.88%) 0.000488256 - 1.915101030
49 RY*(6)C1 s(8.23%)p6.52(53.66%)d4.63(38.11%) 0.000370442 - 1.424964316
50 RY*(7)C1 s(9.20%)p5.55(51.03%)d4.32(39.76%) 0.000152913 - 2.260748801
51 RY*(8)C1 s(24.63%)p0.50(12.41%)d2.56(62.96%) 0.000121472 - 1.489828222
52 RY*(9)C1 s(54.48%)p0.58(31.82%)d0.25(13.70%) 0.000073550 - 1.764984120
53 RY*(10)C1 s(19.71%)p1.07(21.09%)d3.00(59.20%) 0.000062785 - 2.693288171
54 RY*(11)C1 s(2.30%)p37.19(85.61%)d5.25(12.08%) 0.000027148 - 0.956981018
55 RY*(12)C1 s(1.83%)p16.50(30.25%)d37.05(67.92%) 0.000028231 - 2.250007109
56 RY*(13)C1 s(1.78%)p11.84(21.02%)d43.48(77.20%) 0.000028000 - 1.096238184
57 RY*(14)C1 s(17.81%)p0.44(7.84%)d4.17(74.35%) 0.000005770 - 2.812076083
58 RY*(15)C1 s(0.69%)p55.51(38.50%)d87.67(60.81%) 0.000003961 - 2.095854839
59 RY*(16)C1 s(0.23%)p27.13(6.37%)d99.99(93.40%) 0.000000153 - 2.048427281
60 RY*(17)C1 s(94.45%)p0.03(2.58%)d0.03(2.97%) 0.000001780 - 20.021317881
61 RY*(18)C1 s(0.05%)p49.04(2.39%)d99.99(97.56%) 0.000000060 - 2.959131999
62 RY*(19)C1 s(0.07%)p99.99(90.47%)d99.99(9.47%) 0.000000134 - 0.405172855
63 RY*(20)C1 s(0.04%)p99.99(90.98%)d99.99(8.98%) 0.000000142 - 2.403953607
64 RY*(21)C1 s(13.36%)p4.80(64.08%)d1.69(22.55%) 0.000007586 - 2.447748565
65 RY*(22)C1 s(1.11%)p0.46(0.51%)d88.63(98.38%) 0.000001053 - 3.366945693
66 RY*(1)C2 s(0.21%)p99.99(94.18%)d26.79(5.61%) 0.004392102 - 1.029087815
67 RY*(2)C2 s(5.06%)p14.96(75.65%)d3.81(19.29%) 0.004160853 - 1.214616296
68 RY*(3)C2 s(2.02%)p36.80(74.21%)d11.79(23.77%) 0.002092106 - 0.727702383
69 RY*(4)C2 s(6.67%)p5.95(39.67%)d8.05(53.67%) 0.001046420 - 1.571253294
70 RY*(5)C2 s(0.78%)p54.31(42.16%)d73.51(57.06%) 0.000910420 - 2.792032014
71 RY*(6)C2 s(32.62%)p0.10(3.17%)d1.97(64.20%) 0.000832638 - 1.541331440
72 RY*(7)C2 s(0.18%)p5.56(1.01%)d99.99(98.81%) 0.000762245 - 2.162477292
73 RY*(8)C2 s(0.58%)p43.36(25.09%)d99.99(74.33%) 0.000209665 - 1.460258653
74 RY*(9)C2 s(2.18%)p9.02(19.66%)d35.85(78.16%) 0.000125617 - 1.783338949
75 RY*(10)C2 s(65.22%)p0.05(2.99%)d0.49(31.80%) 0.000113943 - 1.145434809
76 RY*(11)C2 s(33.64%)p0.79(26.52%)d1.18(39.84%) 0.000095120 - 6.437762390
77 RY*(12)C2 s(6.12%)p11.44(69.98%)d3.91(23.90%) 0.000089408 - 1.840356287
78 RY*(13)C2 s(22.35%)p0.91(20.27%)d2.57(57.38%) 0.000061154 - 3.372497098
79 RY*(14)C2 s(0.07%)p99.99(68.55%)d99.99(31.38%) 0.000040635 - 3.159353244
80 RY*(15)C2 s(24.75%)p2.57(63.62%)d0.47(11.63%) 0.000003833 - 4.732547880
81 RY*(16)C2 s(0.09%)p99.99(35.30%)d99.99(64.61%) 0.000000004 - 2.053729338
82 RY*(17)C2 s(0.00%)p1.00(1.41%)d70.08(98.59%) 0.000001124 - 2.030298792
83 RY*(18)C2 s(0.04%)p99.99(65.96%)d99.99(34.00%) 0.000000009 - 0.606629612
84 RY*(19)C2 s(0.00%)p1.00(96.21%)d0.04(3.79%) 0.000000001 - 2.481257520
85 RY*(20)C2 s(90.10%)p0.01(1.28%)d0.10(8.62%) 0.000000980 - 12.696873248
86 RY*(21)C2 s(0.01%)p1.00(71.64%)d0.40(28.35%) 0.000009363 - 1.097010114
87 RY*(22)C2 s(7.49%)p0.20(1.53%)d12.15(90.98%) 0.000002020 - 3.165895104
88 RY*(1)N3 s(0.01%)p1.00(93.21%)d0.07(6.78%) 0.002815456 - 0.419774817
89 RY*(2)N3 s(0.06%)p51.31(3.22%)d99.99(96.72%) 0.001081980 - 1.283382083
90 RY*(3)N3 s(0.89%)p63.72(56.54%)d47.97(42.57%) 0.000580932 - 0.703437396
91 RY*(4)N3 s(0.10%)p99.99(16.74%)d99.99(83.17%) 0.000391851 - 1.079439447
92 RY*(5)N3 s(43.76%)p0.59(25.87%)d0.69(30.37%) 0.000203345 - 0.835001229
93 RY*(6)N3 s(5.21%)p4.08(21.27%)d14.11(73.52%) 0.000111708 - 1.312420865
94 RY*(7)N3 s(17.82%)p4.01(71.36%)d0.61(10.82%) 0.000075209 - 1.717193398
95 RY*(8)N3 s(5.95%)p13.06(77.74%)d2.74(16.31%) 0.000043411 - 0.716511898
96 RY*(9)N3 s(9.02%)p7.61(68.69%)d2.47(22.29%) 0.000027837 - 2.093863612
97 RY*(10)N3 s(21.32%)p1.48(31.49%)d2.21(47.19%) 0.000001462 - 1.910681237
98 RY*(11)N3 s(0.59%)p99.99(96.54%)d4.85(2.87%) 0.000000079 - 0.267356228
99 RY*(12)N3 s(0.00%)p1.00(97.32%)d0.03(2.68%) 0.000000130 - 4.043871368
100 RY*(13)N3 s(5.86%)p9.33(54.64%)d6.75(39.51%) 0.000006575 - 0.772275144
101 RY*(14)N3 s(0.00%)p1.00(29.41%)d2.40(70.59%) 0.000002179 - 3.116993617
102 RY*(15)N3 s(88.13%)p0.03(2.97%)d0.10(8.90%) 0.000001515 - 1.115848245
103 RY*(16)N3 s(0.11%)p7.89(0.84%)d99.99(99.05%) 0.000000240 - 4.397521434
104 RY*(17)N3 s(99.73%)p0.00(0.13%)d0.00(0.14%) 0.000000022 - 35.068675400
105 RY*(18)N3 s(0.00%)p1.00(0.27%)d99.99(99.73%) 0.000000096 - 4.681075936
106 RY*(19)N3 s(0.09%)p99.99(50.53%)d99.99(49.39%) 0.000008449 - 1.809629999
107 RY*(20)N3 s(1.28%)p1.46(1.87%)d75.76(96.85%) 0.000001847 - 4.678893662
108 RY*(21)N3 s(0.00%)p1.00(98.41%)d0.02(1.59%) 0.000001409 - 4.205725920
109 RY*(22)N3 s(0.13%)p11.06(1.48%)d99.99(98.39%) 0.000000059 - 4.667075474
110 RY*(1)H4 s(91.16%)p0.10(8.84%) 0.000684260 - 0.943225865
111 RY*(2)H4 s(72.17%)p0.39(27.83%) 0.000162361 - 1.862898420
112 RY*(3)H4 s(7.51%)p12.32(92.49%) 0.000152747 - 1.739309785
113 RY*(4)H4 s(10.54%)p8.49(89.46%) 0.000122919 - 1.894311693
114 RY*(5)H4 s(18.65%)p4.36(81.35%) 0.000029256 - 2.267919262
115 RY*(1)C5 s(0.33%)p99.99(90.93%)d26.70(8.74%) 0.006578753 - 1.104269325
116 RY*(2)C5 s(0.13%)p99.99(99.27%)d4.60(0.60%) 0.002247824 - 1.142782951
117 RY*(3)C5 s(55.42%)p0.10(5.40%)d0.71(39.17%) 0.000619524 - 1.902535013
118 RY*(4)C5 s(0.16%)p99.99(72.76%)d99.99(27.09%) 0.000546269 - 0.634568848
119 RY*(5)C5 s(3.20%)p11.78(37.68%)d18.48(59.12%) 0.000546776 - 1.584230182
120 RY*(6)C5 s(0.35%)p15.00(5.28%)d99.99(94.37%) 0.000369289 - 2.293700036
121 RY*(7)C5 s(36.39%)p0.35(12.90%)d1.39(50.71%) 0.000189554 - 2.404964576
122 RY*(8)C5 s(25.37%)p0.16(3.94%)d2.79(70.69%) 0.000121229 - 1.558620771
123 RY*(9)C5 s(32.47%)p1.07(34.67%)d1.01(32.86%) 0.000056163 - 1.145004161
124 RY*(10)C5 s(0.69%)p99.99(74.22%)d36.17(25.08%) 0.000039144 - 2.933775509
125 RY*(11)C5 s(8.39%)p7.36(61.79%)d3.55(29.82%) 0.000011667 - 2.994946224
126 RY*(12)C5 s(9.44%)p3.40(32.10%)d6.20(58.47%) 0.000012265 - 2.591528290
127 RY*(13)C5 s(16.81%)p1.52(25.54%)d3.43(57.65%) 0.000010857 - 2.994485282
128 RY*(14)C5 s(0.04%)p99.99(96.85%)d85.10(3.11%) 0.000000835 - 0.294985847
129 RY*(15)C5 s(0.03%)p99.99(21.70%)d99.99(78.27%) 0.000002638 - 1.107297143
130 RY*(16)C5 s(0.07%)p6.30(0.41%)d99.99(99.52%) 0.000004008 - 1.806744355
131 RY*(17)C5 s(9.20%)p7.01(64.47%)d2.86(26.33%) 0.000004530 - 0.686692899
132 RY*(18)C5 s(0.03%)p99.99(3.67%)d99.99(96.29%) 0.000000435 - 2.579086382
133 RY*(19)C5 s(8.23%)p5.37(44.25%)d5.77(47.52%) 0.000006723 - 1.533112736
134 RY*(20)C5 s(0.02%)p99.99(99.32%)d36.05(0.67%) 0.000000409 - 2.618154162
135 RY*(21)C5 s(92.30%)p0.04(3.89%)d0.04(3.81%) 0.000000227 - 19.682007610
136 RY*(22)C5 s(1.05%)p8.69(9.16%)d85.14(89.78%) 0.000000478 - 3.231341828
137 RY*(1)C6 s(1.52%)p59.08(90.06%)d5.52(8.41%) 0.006196720 - 1.128976379
138 RY*(2)C6 s(0.00%)p1.00(99.41%)d0.01(0.59%) 0.002153539 - 1.243300251
139 RY*(3)C6 s(0.00%)p1.00(51.10%)d0.96(48.90%) 0.000814523 - 1.149531011
140 RY*(4)C6 s(36.70%)p0.09(3.21%)d1.64(60.09%) 0.000589188 - 1.792416309
141 RY*(5)C6 s(0.48%)p99.99(68.87%)d63.35(30.65%) 0.000413210 - 0.463380522
142 RY*(6)C6 s(0.03%)p71.00(2.06%)d99.99(97.91%) 0.000324534 - 2.607097517
143 RY*(7)C6 s(64.02%)p0.11(6.91%)d0.45(29.07%) 0.000188867 - 1.808757621
144 RY*(8)C6 s(39.21%)p0.10(4.07%)d1.45(56.72%) 0.000120464 - 1.098240458
145 RY*(9)C6 s(0.01%)p1.00(77.43%)d0.29(22.56%) 0.000057728 - 2.480957474
146 RY*(10)C6 s(15.84%)p4.55(72.06%)d0.76(12.10%) 0.000030009 - 4.814503389
147 RY*(11)C6 s(24.01%)p0.93(22.25%)d2.24(53.73%) 0.000039763 - 2.197907602
148 RY*(12)C6 s(0.01%)p1.00(25.21%)d2.97(74.78%) 0.000012532 - 2.981991493
149 RY*(13)C6 s(0.00%)p1.00(46.79%)d1.14(53.21%) 0.000003543 - 1.708700615
150 RY*(14)C6 s(1.80%)p38.79(69.65%)d15.90(28.56%) 0.000000122 - 1.286791139
151 RY*(15)C6 s(0.01%)p99.99(26.20%)d99.99(73.78%) 0.000001428 - 1.086366227
152 RY*(16)C6 s(0.00%)p1.00(2.96%)d32.81(97.04%) 0.000000354 - 2.848750758
153 RY*(17)C6 s(84.12%)p0.13(10.59%)d0.06(5.29%) 0.000000843 - 18.017633368
154 RY*(18)C6 s(0.00%)p1.00(0.10%)d99.99(99.90%) 0.000000371 - 1.532063793
155 RY*(19)C6 s(0.00%)p1.00(99.92%)d0.00(0.08%) 0.000000120 - 0.242965877
156 RY*(20)C6 s(30.99%)p0.41(12.65%)d1.82(56.36%) 0.000001699 - 2.771806995
157 RY*(21)C6 s(0.00%)p1.00(99.49%)d0.01(0.51%) 0.000000028 - 2.599855333
158 RY*(22)C6 s(1.34%)p6.90(9.23%)d66.88(89.43%) 0.000000341 - 3.160787160
159 RY*(1)C7 s(0.34%)p99.99(90.99%)d25.74(8.67%) 0.006596677 - 1.103910540
160 RY*(2)C7 s(0.15%)p99.99(99.26%)d4.02(0.59%) 0.002254843 - 1.141599545
161 RY*(3)C7 s(55.00%)p0.11(5.90%)d0.71(39.10%) 0.000621961 - 1.916752097
162 RY*(4)C7 s(3.61%)p10.97(39.63%)d15.70(56.75%) 0.000548572 - 1.498080376
163 RY*(5)C7 s(0.57%)p99.99(72.93%)d46.24(26.49%) 0.000523440 - 0.476877718
164 RY*(6)C7 s(0.34%)p10.60(3.56%)d99.99(96.10%) 0.000384250 - 2.508276891
165 RY*(7)C7 s(35.76%)p0.36(12.84%)d1.44(51.40%) 0.000187785 - 2.382502521
166 RY*(8)C7 s(24.65%)p0.17(4.09%)d2.89(71.27%) 0.000120778 - 1.540091117
167 RY*(9)C7 s(33.72%)p0.98(32.99%)d0.99(33.28%) 0.000056703 - 1.165168610
168 RY*(10)C7 s(0.70%)p99.99(74.49%)d35.48(24.81%) 0.000038868 - 2.933506973
169 RY*(11)C7 s(7.49%)p4.26(31.93%)d8.08(60.58%) 0.000012379 - 2.288601594
170 RY*(12)C7 s(9.12%)p6.69(60.97%)d3.28(29.92%) 0.000012063 - 3.099633628
171 RY*(13)C7 s(13.97%)p2.11(29.42%)d4.05(56.61%) 0.000009693 - 2.695059394
172 RY*(14)C7 s(97.25%)p0.02(1.51%)d0.01(1.24%) 0.000000664 - 20.243231423
173 RY*(15)C7 s(0.19%)p99.99(22.08%)d99.99(77.73%) 0.000001444 - 1.109718253
174 RY*(16)C7 s(0.07%)p5.76(0.42%)d99.99(99.50%) 0.000003137 - 1.723131347
175 RY*(17)C7 s(7.26%)p9.19(66.66%)d3.60(26.08%) 0.000004932 - 0.709345103
176 RY*(18)C7 s(0.01%)p99.99(2.94%)d99.99(97.04%) 0.000000527 - 2.683601640
177 RY*(19)C7 s(7.23%)p6.24(45.10%)d6.59(47.67%) 0.000007006 - 1.492627908
178 RY*(20)C7 s(0.10%)p99.99(96.20%)d37.38(3.70%) 0.000000806 - 0.297969987
179 RY*(21)C7 s(0.01%)p99.99(99.26%)d48.72(0.73%) 0.000000257 - 2.616093462
180 RY*(22)C7 s(2.59%)p2.72(7.04%)d34.94(90.38%) 0.000000576 - 3.191194997
181 RY*(1)C8 s(0.59%)p99.99(86.99%)d21.13(12.42%) 0.005376229 - 1.129608717
182 RY*(2)C8 s(1.81%)p53.46(96.63%)d0.86(1.56%) 0.002142593 - 1.116454267
183 RY*(3)C8 s(0.99%)p84.18(82.94%)d16.31(16.07%) 0.001259909 - 0.609291222
184 RY*(4)C8 s(46.06%)p0.21(9.74%)d0.96(44.20%) 0.001003969 - 1.542763862
185 RY*(5)C8 s(0.38%)p32.98(12.56%)d99.99(87.06%) 0.000485599 - 1.770719957
186 RY*(6)C8 s(9.38%)p5.76(54.04%)d3.90(36.59%) 0.000361312 - 1.374297601
187 RY*(7)C8 s(8.74%)p5.95(51.96%)d4.50(39.31%) 0.000159586 - 2.157893425
188 RY*(8)C8 s(23.84%)p0.56(13.34%)d2.64(62.82%) 0.000121594 - 1.512448523
189 RY*(9)C8 s(61.82%)p0.39(23.80%)d0.23(14.38%) 0.000070744 - 1.546774339
190 RY*(10)C8 s(13.45%)p2.25(30.32%)d4.18(56.23%) 0.000064094 - 2.949886351
191 RY*(11)C8 s(1.33%)p47.57(63.27%)d26.61(35.40%) 0.000039244 - 1.370172135
192 RY*(12)C8 s(5.70%)p6.36(36.29%)d10.17(58.01%) 0.000022071 - 1.940146562
193 RY*(13)C8 s(0.11%)p99.99(36.61%)d99.99(63.28%) 0.000016198 - 1.218311378
194 RY*(14)C8 s(18.27%)p0.71(13.00%)d3.76(68.74%) 0.000006976 - 2.687356981
195 RY*(15)C8 s(11.25%)p5.62(63.28%)d2.26(25.47%) 0.000008617 - 2.492708607
196 RY*(16)C8 s(0.20%)p29.18(5.98%)d99.99(93.82%) 0.000000206 - 2.093976349
197 RY*(17)C8 s(0.03%)p99.99(91.88%)d99.99(8.09%) 0.000000116 - 0.373768641
198 RY*(18)C8 s(0.04%)p49.81(2.15%)d99.99(97.80%) 0.000000067 - 2.966023728
199 RY*(19)C8 s(0.04%)p99.99(88.61%)d99.99(11.35%) 0.000000188 - 2.354024828
200 RY*(20)C8 s(0.93%)p34.12(31.66%)d72.64(67.41%) 0.000002393 - 2.174254890
201 RY*(21)C8 s(93.57%)p0.04(3.80%)d0.03(2.63%) 0.000001560 - 19.912900577
202 RY*(22)C8 s(1.62%)p0.84(1.36%)d59.95(97.02%) 0.000001259 - 3.385891884
203 RY*(1)H9 s(99.92%)p0.00(0.08%) 0.000518932 - 1.090931742
204 RY*(2)H9 s(0.37%)p99.99(99.63%) 0.000196183 - 1.784823204
205 RY*(3)H9 s(83.40%)p0.20(16.60%) 0.000156611 - 1.935413790
206 RY*(4)H9 s(11.12%)p7.99(88.88%) 0.000040366 - 2.408588757
207 RY*(5)H9 s(5.24%)p18.09(94.76%) 0.000035309 - 2.369987895
208 RY*(1)H10 s(97.46%)p0.03(2.54%) 0.000435968 - 1.000838104
209 RY*(2)H10 s(0.99%)p99.99(99.01%) 0.000191813 - 1.777894269
210 RY*(3)H10 s(92.20%)p0.08(7.80%) 0.000177956 - 2.024144356
211 RY*(4)H10 s(7.70%)p11.99(92.30%) 0.000040176 - 2.461853153
212 RY*(5)H10 s(1.69%)p58.21(98.31%) 0.000038994 - 2.434780530
213 RY*(1)H11 s(91.98%)p0.09(8.02%) 0.000295656 - 1.177426009
214 RY*(2)H11 s(0.07%)p99.99(99.93%) 0.000187104 - 1.781720772
215 RY*(3)H11 s(96.56%)p0.04(3.44%) 0.000165545 - 2.004198465
216 RY*(4)H11 s(0.00%)p1.00(100.00%) 0.000047156 - 2.417664023
217 RY*(5)H11 s(11.43%)p7.75(88.57%) 0.000022231 - 2.375926849
218 RY*(1)H12 s(97.50%)p0.03(2.50%) 0.000436001 - 0.999576791
219 RY*(2)H12 s(1.18%)p84.01(98.82%) 0.000191438 - 1.778328639
220 RY*(3)H12 s(91.96%)p0.09(8.04%) 0.000177798 - 2.024072110
221 RY*(4)H12 s(7.72%)p11.95(92.28%) 0.000040550 - 2.461347671
222 RY*(5)H12 s(1.68%)p58.44(98.32%) 0.000039324 - 2.435546508
223 RY*(1)H13 s(99.92%)p0.00(0.08%) 0.000504844 - 1.097595414
224 RY*(2)H13 s(0.38%)p99.99(99.62%) 0.000196403 - 1.785356910
225 RY*(3)H13 s(83.00%)p0.20(17.00%) 0.000157296 - 1.941917657
226 RY*(4)H13 s(11.18%)p7.94(88.82%) 0.000039788 - 2.403043293
227 RY*(5)H13 s(5.56%)p17.00(94.44%) 0.000036669 - 2.368703074
228 RY*(1)H14 s(91.72%)p0.09(8.28%) 0.000706318 - 0.949131350
229 RY*(2)H14 s(71.85%)p0.39(28.15%) 0.000164665 - 1.942799207
230 RY*(3)H14 s(8.04%)p11.43(91.96%) 0.000146059 - 1.719673250
231 RY*(4)H14 s(8.61%)p10.61(91.39%) 0.000124054 - 1.881783322
232 RY*(5)H14 s(19.80%)p4.05(80.20%) 0.000027424 - 2.235135513
233 RY*(1)H15 s(80.76%)p0.24(19.24%) 0.000581285 - 1.080796550
234 RY*(2)H15 s(62.96%)p0.59(37.04%) 0.000157748 - 2.162204302
235 RY*(3)H15 s(0.85%)p99.99(99.15%) 0.000138946 - 1.779949300
236 RY*(4)H15 s(34.20%)p1.92(65.80%) 0.000114001 - 1.368052306
237 RY*(5)H15 s(21.26%)p3.70(78.74%) 0.000032322 - 2.274427691

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 868, 869 1.975092029 - -0.898480932
2 BD(1)C1-C5 870, 871 1.971904882 - -0.862289031
3 BD(2)C1-C5 872, 873 1.643144031 - -0.414654447
4 BD(1)C1-H13 874, 875 1.976500075 - -0.694355154
5 BD(1)C2-N3 876, 877 1.992792822 - -0.982203784
6 BD(1)C2-C8 878, 879 1.975104728 - -0.899049479
7 BD(2)C2-C8 880, 881 1.725974464 - -0.446800160
8 BD(1)N3-H4 882, 883 1.992209409 - -0.910437151
9 BD(1)N3-H14 884, 885 1.992698735 - -0.910688686
10 BD(1)N3-H15 886, 887 1.989749609 - -0.908746246
11 BD(1)C5-C6 888, 889 1.980078375 - -0.854732421
12 BD(1)C5-H12 890, 891 1.977809913 - -0.665625642
13 BD(1)C6-C7 892, 893 1.980051550 - -0.855084894
14 BD(2)C6-C7 894, 895 1.608705468 - -0.402236692
15 BD(1)C6-H11 896, 897 1.977893433 - -0.660234542
16 BD(1)C7-C8 898, 899 1.971883217 - -0.862104505
17 BD(1)C7-H10 900, 901 1.977765694 - -0.665618503
18 BD(1)C8-H9 902, 903 1.976440239 - -0.694834023
19 CR(1)C1 904 1.999002990 - -10.203527809
20 CR(1)C2 905 1.998816393 - -10.271529188
21 CR(1)N3 906 1.999460223 - -14.456700155
22 CR(1)C5 907 1.999167880 - -10.192310865
23 CR(1)C6 908 1.999158085 - -10.187116966
24 CR(1)C7 909 1.999167742 - -10.192182905
25 CR(1)C8 910 1.999003688 - -10.203939872
26 RY*(1)C1 911 0.005434646 - 1.127746529
27 RY*(2)C1 912 0.002149009 - 1.119535086
28 RY*(3)C1 913 0.001160988 - 0.498917608
29 RY*(4)C1 914 0.001014927 - 1.521972110
30 RY*(5)C1 915 0.000488256 - 1.915101030
31 RY*(6)C1 916 0.000370442 - 1.424964316
32 RY*(7)C1 917 0.000152913 - 2.260748801
33 RY*(8)C1 918 0.000121472 - 1.489828222
34 RY*(9)C1 919 0.000073550 - 1.764984120
35 RY*(10)C1 920 0.000062785 - 2.693288171
36 RY*(11)C1 921 0.000027148 - 0.956981018
37 RY*(12)C1 922 0.000028231 - 2.250007109
38 RY*(13)C1 923 0.000028000 - 1.096238184
39 RY*(14)C1 924 0.000005770 - 2.812076083
40 RY*(15)C1 925 0.000003961 - 2.095854839
41 RY*(16)C1 926 0.000000153 - 2.048427281
42 RY*(17)C1 927 0.000001780 - 20.021317881
43 RY*(18)C1 928 0.000000060 - 2.959131999
44 RY*(19)C1 929 0.000000134 - 0.405172855
45 RY*(20)C1 930 0.000000142 - 2.403953607
46 RY*(21)C1 931 0.000007586 - 2.447748565
47 RY*(22)C1 932 0.000001053 - 3.366945693
48 RY*(1)C2 933 0.004392102 - 1.029087815
49 RY*(2)C2 934 0.004160853 - 1.214616296
50 RY*(3)C2 935 0.002092106 - 0.727702383
51 RY*(4)C2 936 0.001046420 - 1.571253294
52 RY*(5)C2 937 0.000910420 - 2.792032014
53 RY*(6)C2 938 0.000832638 - 1.541331440
54 RY*(7)C2 939 0.000762245 - 2.162477292
55 RY*(8)C2 940 0.000209665 - 1.460258653
56 RY*(9)C2 941 0.000125617 - 1.783338949
57 RY*(10)C2 942 0.000113943 - 1.145434809
58 RY*(11)C2 943 0.000095120 - 6.437762390
59 RY*(12)C2 944 0.000089408 - 1.840356287
60 RY*(13)C2 945 0.000061154 - 3.372497098
61 RY*(14)C2 946 0.000040635 - 3.159353244
62 RY*(15)C2 947 0.000003833 - 4.732547880
63 RY*(16)C2 948 0.000000004 - 2.053729338
64 RY*(17)C2 949 0.000001124 - 2.030298792
65 RY*(18)C2 950 0.000000009 - 0.606629612
66 RY*(19)C2 951 0.000000001 - 2.481257520
67 RY*(20)C2 952 0.000000980 - 12.696873248
68 RY*(21)C2 953 0.000009363 - 1.097010114
69 RY*(22)C2 954 0.000002020 - 3.165895104
70 RY*(1)N3 955 0.002815456 - 0.419774817
71 RY*(2)N3 956 0.001081980 - 1.283382083
72 RY*(3)N3 957 0.000580932 - 0.703437396
73 RY*(4)N3 958 0.000391851 - 1.079439447
74 RY*(5)N3 959 0.000203345 - 0.835001229
75 RY*(6)N3 960 0.000111708 - 1.312420865
76 RY*(7)N3 961 0.000075209 - 1.717193398
77 RY*(8)N3 962 0.000043411 - 0.716511898
78 RY*(9)N3 963 0.000027837 - 2.093863612
79 RY*(10)N3 964 0.000001462 - 1.910681237
80 RY*(11)N3 965 0.000000079 - 0.267356228
81 RY*(12)N3 966 0.000000130 - 4.043871368
82 RY*(13)N3 967 0.000006575 - 0.772275144
83 RY*(14)N3 968 0.000002179 - 3.116993617
84 RY*(15)N3 969 0.000001515 - 1.115848245
85 RY*(16)N3 970 0.000000240 - 4.397521434
86 RY*(17)N3 971 0.000000022 - 35.068675400
87 RY*(18)N3 972 0.000000096 - 4.681075936
88 RY*(19)N3 973 0.000008449 - 1.809629999
89 RY*(20)N3 974 0.000001847 - 4.678893662
90 RY*(21)N3 975 0.000001409 - 4.205725920
91 RY*(22)N3 976 0.000000059 - 4.667075474
92 RY*(1)H4 977 0.000684260 - 0.943225865
93 RY*(2)H4 978 0.000162361 - 1.862898420
94 RY*(3)H4 979 0.000152747 - 1.739309785
95 RY*(4)H4 980 0.000122919 - 1.894311693
96 RY*(5)H4 981 0.000029256 - 2.267919262
97 RY*(1)C5 982 0.006578753 - 1.104269325
98 RY*(2)C5 983 0.002247824 - 1.142782951
99 RY*(3)C5 984 0.000619524 - 1.902535013
100 RY*(4)C5 985 0.000546269 - 0.634568848
101 RY*(5)C5 986 0.000546776 - 1.584230182
102 RY*(6)C5 987 0.000369289 - 2.293700036
103 RY*(7)C5 988 0.000189554 - 2.404964576
104 RY*(8)C5 989 0.000121229 - 1.558620771
105 RY*(9)C5 990 0.000056163 - 1.145004161
106 RY*(10)C5 991 0.000039144 - 2.933775509
107 RY*(11)C5 992 0.000011667 - 2.994946224
108 RY*(12)C5 993 0.000012265 - 2.591528290
109 RY*(13)C5 994 0.000010857 - 2.994485282
110 RY*(14)C5 995 0.000000835 - 0.294985847
111 RY*(15)C5 996 0.000002638 - 1.107297143
112 RY*(16)C5 997 0.000004008 - 1.806744355
113 RY*(17)C5 998 0.000004530 - 0.686692899
114 RY*(18)C5 999 0.000000435 - 2.579086382
115 RY*(19)C5 1000 0.000006723 - 1.533112736
116 RY*(20)C5 1001 0.000000409 - 2.618154162
117 RY*(21)C5 1002 0.000000227 - 19.682007610
118 RY*(22)C5 1003 0.000000478 - 3.231341828
119 RY*(1)C6 1004 0.006196720 - 1.128976379
120 RY*(2)C6 1005 0.002153539 - 1.243300251
121 RY*(3)C6 1006 0.000814523 - 1.149531011
122 RY*(4)C6 1007 0.000589188 - 1.792416309
123 RY*(5)C6 1008 0.000413210 - 0.463380522
124 RY*(6)C6 1009 0.000324534 - 2.607097517
125 RY*(7)C6 1010 0.000188867 - 1.808757621
126 RY*(8)C6 1011 0.000120464 - 1.098240458
127 RY*(9)C6 1012 0.000057728 - 2.480957474
128 RY*(10)C6 1013 0.000030009 - 4.814503389
129 RY*(11)C6 1014 0.000039763 - 2.197907602
130 RY*(12)C6 1015 0.000012532 - 2.981991493
131 RY*(13)C6 1016 0.000003543 - 1.708700615
132 RY*(14)C6 1017 0.000000122 - 1.286791139
133 RY*(15)C6 1018 0.000001428 - 1.086366227
134 RY*(16)C6 1019 0.000000354 - 2.848750758
135 RY*(17)C6 1020 0.000000843 - 18.017633368
136 RY*(18)C6 1021 0.000000371 - 1.532063793
137 RY*(19)C6 1022 0.000000120 - 0.242965877
138 RY*(20)C6 1023 0.000001699 - 2.771806995
139 RY*(21)C6 1024 0.000000028 - 2.599855333
140 RY*(22)C6 1025 0.000000341 - 3.160787160
141 RY*(1)C7 1026 0.006596677 - 1.103910540
142 RY*(2)C7 1027 0.002254843 - 1.141599545
143 RY*(3)C7 1028 0.000621961 - 1.916752097
144 RY*(4)C7 1029 0.000548572 - 1.498080376
145 RY*(5)C7 1030 0.000523440 - 0.476877718
146 RY*(6)C7 1031 0.000384250 - 2.508276891
147 RY*(7)C7 1032 0.000187785 - 2.382502521
148 RY*(8)C7 1033 0.000120778 - 1.540091117
149 RY*(9)C7 1034 0.000056703 - 1.165168610
150 RY*(10)C7 1035 0.000038868 - 2.933506973
151 RY*(11)C7 1036 0.000012379 - 2.288601594
152 RY*(12)C7 1037 0.000012063 - 3.099633628
153 RY*(13)C7 1038 0.000009693 - 2.695059394
154 RY*(14)C7 1039 0.000000664 - 20.243231423
155 RY*(15)C7 1040 0.000001444 - 1.109718253
156 RY*(16)C7 1041 0.000003137 - 1.723131347
157 RY*(17)C7 1042 0.000004932 - 0.709345103
158 RY*(18)C7 1043 0.000000527 - 2.683601640
159 RY*(19)C7 1044 0.000007006 - 1.492627908
160 RY*(20)C7 1045 0.000000806 - 0.297969987
161 RY*(21)C7 1046 0.000000257 - 2.616093462
162 RY*(22)C7 1047 0.000000576 - 3.191194997
163 RY*(1)C8 1048 0.005376229 - 1.129608717
164 RY*(2)C8 1049 0.002142593 - 1.116454267
165 RY*(3)C8 1050 0.001259909 - 0.609291222
166 RY*(4)C8 1051 0.001003969 - 1.542763862
167 RY*(5)C8 1052 0.000485599 - 1.770719957
168 RY*(6)C8 1053 0.000361312 - 1.374297601
169 RY*(7)C8 1054 0.000159586 - 2.157893425
170 RY*(8)C8 1055 0.000121594 - 1.512448523
171 RY*(9)C8 1056 0.000070744 - 1.546774339
172 RY*(10)C8 1057 0.000064094 - 2.949886351
173 RY*(11)C8 1058 0.000039244 - 1.370172135
174 RY*(12)C8 1059 0.000022071 - 1.940146562
175 RY*(13)C8 1060 0.000016198 - 1.218311378
176 RY*(14)C8 1061 0.000006976 - 2.687356981
177 RY*(15)C8 1062 0.000008617 - 2.492708607
178 RY*(16)C8 1063 0.000000206 - 2.093976349
179 RY*(17)C8 1064 0.000000116 - 0.373768641
180 RY*(18)C8 1065 0.000000067 - 2.966023728
181 RY*(19)C8 1066 0.000000188 - 2.354024828
182 RY*(20)C8 1067 0.000002393 - 2.174254890
183 RY*(21)C8 1068 0.000001560 - 19.912900577
184 RY*(22)C8 1069 0.000001259 - 3.385891884
185 RY*(1)H9 1070 0.000518932 - 1.090931742
186 RY*(2)H9 1071 0.000196183 - 1.784823204
187 RY*(3)H9 1072 0.000156611 - 1.935413790
188 RY*(4)H9 1073 0.000040366 - 2.408588757
189 RY*(5)H9 1074 0.000035309 - 2.369987895
190 RY*(1)H10 1075 0.000435968 - 1.000838104
191 RY*(2)H10 1076 0.000191813 - 1.777894269
192 RY*(3)H10 1077 0.000177956 - 2.024144356
193 RY*(4)H10 1078 0.000040176 - 2.461853153
194 RY*(5)H10 1079 0.000038994 - 2.434780530
195 RY*(1)H11 1080 0.000295656 - 1.177426009
196 RY*(2)H11 1081 0.000187104 - 1.781720772
197 RY*(3)H11 1082 0.000165545 - 2.004198465
198 RY*(4)H11 1083 0.000047156 - 2.417664023
199 RY*(5)H11 1084 0.000022231 - 2.375926849
200 RY*(1)H12 1085 0.000436001 - 0.999576791
201 RY*(2)H12 1086 0.000191438 - 1.778328639
202 RY*(3)H12 1087 0.000177798 - 2.024072110
203 RY*(4)H12 1088 0.000040550 - 2.461347671
204 RY*(5)H12 1089 0.000039324 - 2.435546508
205 RY*(1)H13 1090 0.000504844 - 1.097595414
206 RY*(2)H13 1091 0.000196403 - 1.785356910
207 RY*(3)H13 1092 0.000157296 - 1.941917657
208 RY*(4)H13 1093 0.000039788 - 2.403043293
209 RY*(5)H13 1094 0.000036669 - 2.368703074
210 RY*(1)H14 1095 0.000706318 - 0.949131350
211 RY*(2)H14 1096 0.000164665 - 1.942799207
212 RY*(3)H14 1097 0.000146059 - 1.719673250
213 RY*(4)H14 1098 0.000124054 - 1.881783322
214 RY*(5)H14 1099 0.000027424 - 2.235135513
215 RY*(1)H15 1100 0.000581285 - 1.080796550
216 RY*(2)H15 1101 0.000157748 - 2.162204302
217 RY*(3)H15 1102 0.000138946 - 1.779949300
218 RY*(4)H15 1103 0.000114001 - 1.368052306
219 RY*(5)H15 1104 0.000032322 - 2.274427691
220 BD*(1)C1-C2 0.022660143 - 0.393791508
221 BD*(1)C1-C5 0.014363179 - 0.404558745
222 BD*(2)C1-C5 0.310673043 - -0.133255651
223 BD*(1)C1-H13 0.013080133 - 0.256744915
224 BD*(1)C2-N3 0.037633922 - 0.069254520
225 BD*(1)C2-C8 0.022546299 - 0.394676506
226 BD*(2)C2-C8 0.415514116 - -0.156707570
227 BD*(1)N3-H4 0.007971000 - 0.124515267
228 BD*(1)N3-H14 0.007050171 - 0.124764521
229 BD*(1)N3-H15 0.012773248 - 0.123910237
230 BD*(1)C5-C6 0.014586059 - 0.416847354
231 BD*(1)C5-H12 0.012308080 - 0.292704128
232 BD*(1)C6-C7 0.014565894 - 0.417679983
233 BD*(2)C6-C7 0.278241606 - -0.119132687
234 BD*(1)C6-H11 0.012592275 - 0.300267255
235 BD*(1)C7-C8 0.014415541 - 0.403794495
236 BD*(1)C7-H10 0.012315155 - 0.292582256
237 BD*(1)C8-H9 0.013130114 - 0.256330466

Quote

NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH.