WebMO Job Summary

269337: C7H9N benzyl amine (MeOH), 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) SCRF=(PCM,Solvent=Methanol)
Method B3LYP
Stoichiometry C7H9N
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -327.016427903 Hartree
Dipole Moment 1.7963 Debye
Server class (270282)
CPU time 408.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.6969464 0.15667326761
b 1.4584853 0.04864983295
c 1.1997272 0.04001859180

Partial Charges

Atom Symbol Charge
1 C 0.776105  
2 C -0.372977  
3 N -0.532279  
4 H 0.227694  
5 C -0.438511  
6 C -0.136347  
7 C -0.099978  
8 C -0.106235  
9 C -0.295007  
10 H 0.102129  
11 H 0.103624  
12 H 0.102962  
13 H 0.103634  
14 H 0.101355  
15 H 0.105067  
16 H 0.121915  
17 H 0.236850  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.30003
2 - 2 - -10.19897
3 - 2 - -10.18326
4 - 2 - -10.17711
5 - 2 - -10.17696
6 - 2 - -10.17611
7 - 2 - -10.17589
8 - 2 - -10.17509
9 - 2 - -0.89204
10 - 2 - -0.85818
11 - 2 - -0.76411
12 - 2 - -0.75202
13 - 2 - -0.66843
14 - 2 - -0.61212
15 - 2 - -0.5875
16 - 2 - -0.52117
17 - 2 - -0.49247
18 - 2 - -0.47542
19 - 2 - -0.4546
20 - 2 - -0.43836
21 - 2 - -0.42588
22 - 2 - -0.41118
23 - 2 - -0.39181
24 - 2 - -0.36897
25 - 2 - -0.34806
26 - 2 - -0.34382
27 - 2 - -0.26498
28 - 2 - -0.25899
29 - 2 - -0.25097
30 - 0 - -0.0235
31 - 0 - -0.01814
32 - 0 - 0.00463
33 - 0 - 0.01673
34 - 0 - 0.02494
35 - 0 - 0.02988
36 - 0 - 0.04346
37 - 0 - 0.04825
38 - 0 - 0.05485
39 - 0 - 0.06408
40 - 0 - 0.06968
41 - 0 - 0.07734
42 - 0 - 0.08369
43 - 0 - 0.09964
44 - 0 - 0.10673
45 - 0 - 0.11628
46 - 0 - 0.12285
47 - 0 - 0.12784
48 - 0 - 0.13054
49 - 0 - 0.13767
50 - 0 - 0.14282
51 - 0 - 0.14944
52 - 0 - 0.15792
53 - 0 - 0.1706
54 - 0 - 0.1715
55 - 0 - 0.17617
56 - 0 - 0.18037
57 - 0 - 0.18642
58 - 0 - 0.19367
59 - 0 - 0.19609
60 - 0 - 0.20395
61 - 0 - 0.21445
62 - 0 - 0.2153
63 - 0 - 0.21843
64 - 0 - 0.22641
65 - 0 - 0.22956
66 - 0 - 0.23441
67 - 0 - 0.24192
68 - 0 - 0.25212
69 - 0 - 0.25337
70 - 0 - 0.26092
71 - 0 - 0.27152
72 - 0 - 0.2761
73 - 0 - 0.28536
74 - 0 - 0.31168
75 - 0 - 0.31618
76 - 0 - 0.32341
77 - 0 - 0.33622
78 - 0 - 0.34304
79 - 0 - 0.35553
80 - 0 - 0.41386
81 - 0 - 0.46467
82 - 0 - 0.47947
83 - 0 - 0.49259
84 - 0 - 0.50282
85 - 0 - 0.50891
86 - 0 - 0.51507
87 - 0 - 0.51854
88 - 0 - 0.5293
89 - 0 - 0.53127
90 - 0 - 0.53538
91 - 0 - 0.54533
92 - 0 - 0.55015
93 - 0 - 0.5607
94 - 0 - 0.58527
95 - 0 - 0.59145
96 - 0 - 0.60819
97 - 0 - 0.62467
98 - 0 - 0.63774
99 - 0 - 0.63971
100 - 0 - 0.64322
101 - 0 - 0.64779
102 - 0 - 0.65309
103 - 0 - 0.67395
104 - 0 - 0.68313
105 - 0 - 0.68664
106 - 0 - 0.68922
107 - 0 - 0.70793
108 - 0 - 0.72686
109 - 0 - 0.75707
110 - 0 - 0.76156
111 - 0 - 0.76817
112 - 0 - 0.77225
113 - 0 - 0.77829
114 - 0 - 0.8028
115 - 0 - 0.80646
116 - 0 - 0.81519
117 - 0 - 0.81683
118 - 0 - 0.82195
119 - 0 - 0.83344
120 - 0 - 0.83662
121 - 0 - 0.84067
122 - 0 - 0.8564
123 - 0 - 0.88404
124 - 0 - 0.90385
125 - 0 - 0.9648
126 - 0 - 0.98981
127 - 0 - 0.99927
128 - 0 - 1.03854
129 - 0 - 1.05441
130 - 0 - 1.08783
131 - 0 - 1.13133
132 - 0 - 1.13508
133 - 0 - 1.15299
134 - 0 - 1.17847
135 - 0 - 1.18854
136 - 0 - 1.19887
137 - 0 - 1.22801
138 - 0 - 1.25118
139 - 0 - 1.27853
140 - 0 - 1.29849
141 - 0 - 1.30301
142 - 0 - 1.32158
143 - 0 - 1.32437
144 - 0 - 1.336
145 - 0 - 1.35378
146 - 0 - 1.37374
147 - 0 - 1.38656
148 - 0 - 1.39879
149 - 0 - 1.44338
150 - 0 - 1.48051
151 - 0 - 1.48543
152 - 0 - 1.51531
153 - 0 - 1.5281
154 - 0 - 1.54914
155 - 0 - 1.56388
156 - 0 - 1.59367
157 - 0 - 1.61132
158 - 0 - 1.63956
159 - 0 - 1.67919
160 - 0 - 1.68926
161 - 0 - 1.71697
162 - 0 - 1.75856
163 - 0 - 1.78039
164 - 0 - 1.78868
165 - 0 - 1.79177
166 - 0 - 1.86344
167 - 0 - 1.91506
168 - 0 - 1.93081
169 - 0 - 1.98497
170 - 0 - 1.9922
171 - 0 - 2.02776
172 - 0 - 2.11377
173 - 0 - 2.16273
174 - 0 - 2.21546
175 - 0 - 2.23676
176 - 0 - 2.30069
177 - 0 - 2.32751
178 - 0 - 2.33835
179 - 0 - 2.34574
180 - 0 - 2.36022
181 - 0 - 2.37945
182 - 0 - 2.46122
183 - 0 - 2.56591
184 - 0 - 2.60055
185 - 0 - 2.64158
186 - 0 - 2.65952
187 - 0 - 2.66614
188 - 0 - 2.67167
189 - 0 - 2.71416
190 - 0 - 2.7287
191 - 0 - 2.74656
192 - 0 - 2.75338
193 - 0 - 2.77042
194 - 0 - 2.7759
195 - 0 - 2.80919
196 - 0 - 2.83714
197 - 0 - 2.84102
198 - 0 - 2.85712
199 - 0 - 2.87885
200 - 0 - 2.90087
201 - 0 - 2.95125
202 - 0 - 2.97033
203 - 0 - 3.05557
204 - 0 - 3.07631
205 - 0 - 3.0924
206 - 0 - 3.10796
207 - 0 - 3.14967
208 - 0 - 3.15975
209 - 0 - 3.1741
210 - 0 - 3.24808
211 - 0 - 3.26257
212 - 0 - 3.29043
213 - 0 - 3.30184
214 - 0 - 3.30354
215 - 0 - 3.32033
216 - 0 - 3.34643
217 - 0 - 3.38722
218 - 0 - 3.41286
219 - 0 - 3.4245
220 - 0 - 3.43936
221 - 0 - 3.47035
222 - 0 - 3.48477
223 - 0 - 3.51761
224 - 0 - 3.52645
225 - 0 - 3.5511
226 - 0 - 3.56289
227 - 0 - 3.59139
228 - 0 - 3.59839
229 - 0 - 3.61613
230 - 0 - 3.63649
231 - 0 - 3.65195
232 - 0 - 3.66848
233 - 0 - 3.70986
234 - 0 - 3.73726
235 - 0 - 3.75209
236 - 0 - 3.77441
237 - 0 - 3.78712
238 - 0 - 3.84723
239 - 0 - 3.87166
240 - 0 - 3.88678
241 - 0 - 3.92408
242 - 0 - 3.93713
243 - 0 - 3.95655
244 - 0 - 3.96993
245 - 0 - 4.0763
246 - 0 - 4.09305
247 - 0 - 4.1631
248 - 0 - 4.19743
249 - 0 - 4.31111
250 - 0 - 4.53266
251 - 0 - 4.57585
252 - 0 - 4.65796
253 - 0 - 4.80428
254 - 0 - 4.82706
255 - 0 - 4.84405
256 - 0 - 4.91802
257 - 0 - 5.00712
258 - 0 - 5.09625
259 - 0 - 5.11073
260 - 0 - 5.22249
261 - 0 - 5.28596
262 - 0 - 5.30374
263 - 0 - 23.6446
264 - 0 - 23.92141
265 - 0 - 23.99856
266 - 0 - 24.05173
267 - 0 - 24.09168
268 - 0 - 24.11195
269 - 0 - 24.18466
270 - 0 - 35.62481
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.04817  
2 C -0.19324  
3 N -0.86712  
4 H 0.35827  
5 C -0.20976  
6 C -0.20876  
7 C -0.21545  
8 C -0.20844  
9 C -0.20001  
10 H 0.21252  
11 H 0.21187  
12 H 0.21232  
13 H 0.21215  
14 H 0.21093  
15 H 0.17377  
16 H 0.19597  
17 H 0.36315  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999008301 - -10.035964668
2 C1 Val(2S) 0.892756163 - -0.142733391
3 C1 Ryd(3S) 0.001095385 - 0.990368209
4 C1 Ryd(4S) 0.000391557 - 1.801538296
5 C1 Ryd(5S) 0.000007292 - 21.085838753
6 C1 Val(2p) 1.056601648 - -0.057744197
7 C1 Ryd(4p) 0.006842061 - 1.263561322
8 C1 Ryd(3p) 0.000563570 - 0.743337113
9 C1 Ryd(5p) 0.000089978 - 3.391585093
10 C1 Val(2p) 1.084172765 - -0.055944541
11 C1 Ryd(4p) 0.003520643 - 0.996332950
12 C1 Ryd(3p) 0.000432203 - 0.708133154
13 C1 Ryd(5p) 0.000147892 - 3.484929643
14 C1 Val(2p) 0.994149633 - -0.101987817
15 C1 Ryd(3p) 0.002333701 - 0.601441329
16 C1 Ryd(4p) 0.000371919 - 0.604272644
17 C1 Ryd(5p) 0.000051646 - 2.650187354
18 C1 Ryd(3d) 0.000756407 - 1.958201996
19 C1 Ryd(4d) 0.000861179 - 3.683536734
20 C1 Ryd(3d) 0.000523583 - 1.217137610
21 C1 Ryd(4d) 0.000253906 - 3.520302225
22 C1 Ryd(3d) 0.000060711 - 1.213165907
23 C1 Ryd(4d) 0.000358269 - 3.447076482
24 C1 Ryd(3d) 0.000865139 - 2.199014702
25 C1 Ryd(4d) 0.000726886 - 3.567859796
26 C1 Ryd(3d) 0.001117492 - 1.665525303
27 C1 Ryd(4d) 0.000108539 - 3.543891590
28 C2 Cor(1S) 1.999217823 - -10.063119606
29 C2 Val(2S) 0.999919617 - -0.221528183
30 C2 Ryd(3S) 0.003392211 - 0.978052829
31 C2 Ryd(4S) 0.000198161 - 1.037373853
32 C2 Ryd(5S) 0.000003885 - 22.841483726
33 C2 Val(2p) 1.002714233 - -0.080517103
34 C2 Ryd(4p) 0.002260232 - 0.655739538
35 C2 Ryd(3p) 0.000524622 - 0.356882737
36 C2 Ryd(5p) 0.000164518 - 3.116571404
37 C2 Val(2p) 1.167407941 - -0.089793186
38 C2 Ryd(4p) 0.005869922 - 0.782747855
39 C2 Ryd(3p) 0.000200793 - 0.367131788
40 C2 Ryd(5p) 0.000128834 - 3.197945157
41 C2 Val(2p) 1.003763966 - -0.087792368
42 C2 Ryd(4p) 0.001295296 - 0.586110986
43 C2 Ryd(3p) 0.000174466 - 0.332434065
44 C2 Ryd(5p) 0.000159362 - 3.055397463
45 C2 Ryd(3d) 0.000335503 - 1.971005348
46 C2 Ryd(4d) 0.000152002 - 2.753335216
47 C2 Ryd(3d) 0.000924892 - 1.984437962
48 C2 Ryd(4d) 0.000155786 - 2.848154819
49 C2 Ryd(3d) 0.001414616 - 2.004237390
50 C2 Ryd(4d) 0.000069813 - 2.830979075
51 C2 Ryd(3d) 0.001544042 - 2.137724625
52 C2 Ryd(4d) 0.000149403 - 3.112827653
53 C2 Ryd(3d) 0.000917838 - 2.003054635
54 C2 Ryd(4d) 0.000178907 - 2.878506607
55 N3 Cor(1S) 1.999530852 - -14.130876834
56 N3 Val(2S) 1.433492376 - -0.580952518
57 N3 Ryd(3S) 0.001103404 - 0.795625253
58 N3 Ryd(4S) 0.000222789 - 1.679552872
59 N3 Ryd(5S) 0.000000761 - 34.900613418
60 N3 Val(2p) 1.346960575 - -0.185317187
61 N3 Ryd(3p) 0.002898283 - 0.587234634
62 N3 Ryd(4p) 0.000249443 - 0.606555494
63 N3 Ryd(5p) 0.000014861 - 4.397132290
64 N3 Val(2p) 1.757956087 - -0.224048117
65 N3 Ryd(3p) 0.006605376 - 0.466221604
66 N3 Ryd(4p) 0.000289483 - 0.614296323
67 N3 Ryd(5p) 0.000024873 - 4.032864605
68 N3 Val(2p) 1.301961828 - -0.187141583
69 N3 Ryd(3p) 0.002689415 - 0.526808239
70 N3 Ryd(4p) 0.000286113 - 0.585649594
71 N3 Ryd(5p) 0.000049705 - 4.305656147
72 N3 Ryd(3d) 0.002513187 - 1.275486259
73 N3 Ryd(4d) 0.000039489 - 4.834777063
74 N3 Ryd(3d) 0.000947181 - 1.497215528
75 N3 Ryd(4d) 0.000026743 - 4.990360157
76 N3 Ryd(3d) 0.003857045 - 1.578443544
77 N3 Ryd(4d) 0.000047532 - 5.025723504
78 N3 Ryd(3d) 0.003934912 - 1.529570834
79 N3 Ryd(4d) 0.000061134 - 4.994293502
80 N3 Ryd(3d) 0.001267292 - 1.453186414
81 N3 Ryd(4d) 0.000093433 - 4.964209007
82 H4 Val(1S) 0.639655702 - 0.096197688
83 H4 Ryd(2S) 0.000961439 - 0.740984637
84 H4 Ryd(3S) 0.000257392 - 2.223707737
85 H4 Ryd(2p) 0.000189074 - 2.090958398
86 H4 Ryd(2p) 0.000407617 - 2.266327054
87 H4 Ryd(2p) 0.000257830 - 2.535393335
88 C5 Cor(1S) 1.999034136 - -10.025688785
89 C5 Val(2S) 0.943691103 - -0.159719379
90 C5 Ryd(4S) 0.001330675 - 1.029177455
91 C5 Ryd(3S) 0.000122193 - 0.735871237
92 C5 Ryd(5S) 0.000014837 - 21.815667547
93 C5 Val(2p) 1.086687081 - -0.055525614
94 C5 Ryd(4p) 0.004958022 - 0.936350886
95 C5 Ryd(3p) 0.000405772 - 0.490905902
96 C5 Ryd(5p) 0.000157714 - 3.449979978
97 C5 Val(2p) 1.156215540 - -0.055314469
98 C5 Ryd(4p) 0.005851705 - 1.028525962
99 C5 Ryd(3p) 0.000349198 - 0.486767362
100 C5 Ryd(5p) 0.000102476 - 3.424469129
101 C5 Val(2p) 1.003742238 - -0.109520210
102 C5 Ryd(4p) 0.001583036 - 0.520195152
103 C5 Ryd(3p) 0.000417095 - 0.341182349
104 C5 Ryd(5p) 0.000029961 - 2.831748200
105 C5 Ryd(3d) 0.000864880 - 2.058542639
106 C5 Ryd(4d) 0.000731674 - 3.576815017
107 C5 Ryd(3d) 0.000359857 - 1.492809160
108 C5 Ryd(4d) 0.000141171 - 3.103628364
109 C5 Ryd(3d) 0.000392273 - 1.386566681
110 C5 Ryd(4d) 0.000055853 - 3.029218273
111 C5 Ryd(3d) 0.000804278 - 2.107061421
112 C5 Ryd(4d) 0.000441373 - 3.591133990
113 C5 Ryd(3d) 0.001215181 - 1.770206033
114 C5 Ryd(4d) 0.000065430 - 3.304431992
115 C6 Cor(1S) 1.999150987 - -10.029592380
116 C6 Val(2S) 0.951939472 - -0.167773313
117 C6 Ryd(3S) 0.001349387 - 1.196713697
118 C6 Ryd(4S) 0.000131679 - 1.457148173
119 C6 Ryd(5S) 0.000003210 - 20.794211765
120 C6 Val(2p) 1.093630217 - -0.052861694
121 C6 Ryd(4p) 0.005231296 - 0.887489632
122 C6 Ryd(3p) 0.000346292 - 0.471491126
123 C6 Ryd(5p) 0.000166884 - 3.384956220
124 C6 Val(2p) 1.141498582 - -0.055366995
125 C6 Ryd(4p) 0.006551091 - 1.015852771
126 C6 Ryd(3p) 0.000262916 - 0.400717399
127 C6 Ryd(5p) 0.000114171 - 3.430292805
128 C6 Val(2p) 1.001712150 - -0.109820221
129 C6 Ryd(4p) 0.001425559 - 0.518103277
130 C6 Ryd(3p) 0.000334375 - 0.322993442
131 C6 Ryd(5p) 0.000023076 - 2.776920170
132 C6 Ryd(3d) 0.000735350 - 2.237819342
133 C6 Ryd(4d) 0.000745446 - 3.535009899
134 C6 Ryd(3d) 0.000329038 - 1.528893791
135 C6 Ryd(4d) 0.000124845 - 3.005877463
136 C6 Ryd(3d) 0.000295123 - 1.446160138
137 C6 Ryd(4d) 0.000099095 - 2.940226455
138 C6 Ryd(3d) 0.000792300 - 2.096348720
139 C6 Ryd(4d) 0.000442279 - 3.481914150
140 C6 Ryd(3d) 0.001220314 - 1.832448348
141 C6 Ryd(4d) 0.000101803 - 3.202941111
142 C7 Cor(1S) 1.999147841 - -10.029217342
143 C7 Val(2S) 0.953342076 - -0.167980701
144 C7 Ryd(4S) 0.001267554 - 1.017177306
145 C7 Ryd(3S) 0.000100595 - 0.995497012
146 C7 Ryd(5S) 0.000009628 - 21.553620317
147 C7 Val(2p) 1.170772493 - -0.057436570
148 C7 Ryd(4p) 0.006572315 - 1.071317256
149 C7 Ryd(3p) 0.000268243 - 0.395085267
150 C7 Ryd(5p) 0.000052792 - 3.419537679
151 C7 Val(2p) 1.063702271 - -0.051452360
152 C7 Ryd(4p) 0.004750725 - 0.784846627
153 C7 Ryd(3p) 0.000490894 - 0.498768933
154 C7 Ryd(5p) 0.000208869 - 3.404286103
155 C7 Val(2p) 1.008004841 - -0.110090391
156 C7 Ryd(4p) 0.001560943 - 0.519861598
157 C7 Ryd(3p) 0.000333652 - 0.316933043
158 C7 Ryd(5p) 0.000021677 - 2.773499285
159 C7 Ryd(3d) 0.000787376 - 2.106526288
160 C7 Ryd(4d) 0.000369525 - 3.413549696
161 C7 Ryd(3d) 0.000415244 - 1.490067436
162 C7 Ryd(4d) 0.000075325 - 2.865899573
163 C7 Ryd(3d) 0.000198415 - 1.576497476
164 C7 Ryd(4d) 0.000142730 - 2.946241320
165 C7 Ryd(3d) 0.000763339 - 2.313767072
166 C7 Ryd(4d) 0.000780218 - 3.496668207
167 C7 Ryd(3d) 0.001212075 - 1.887015676
168 C7 Ryd(4d) 0.000096879 - 3.138325454
169 C8 Cor(1S) 1.999152045 - -10.029772378
170 C8 Val(2S) 0.952406117 - -0.167849526
171 C8 Ryd(3S) 0.001308421 - 1.232353224
172 C8 Ryd(4S) 0.000117442 - 1.328354137
173 C8 Ryd(5S) 0.000003138 - 20.884075990
174 C8 Val(2p) 1.081373848 - -0.052042470
175 C8 Ryd(4p) 0.004924132 - 0.850257031
176 C8 Ryd(3p) 0.000362055 - 0.487316525
177 C8 Ryd(5p) 0.000184989 - 3.404217108
178 C8 Val(2p) 1.155211411 - -0.055694054
179 C8 Ryd(4p) 0.006722263 - 1.059723029
180 C8 Ryd(3p) 0.000259392 - 0.359975006
181 C8 Ryd(5p) 0.000090328 - 3.444396991
182 C8 Val(2p) 0.999668846 - -0.109662081
183 C8 Ryd(4p) 0.001338037 - 0.516230043
184 C8 Ryd(3p) 0.000344128 - 0.323472510
185 C8 Ryd(5p) 0.000029913 - 2.775975693
186 C8 Ryd(3d) 0.000755459 - 2.147449705
187 C8 Ryd(4d) 0.000647784 - 3.533356285
188 C8 Ryd(3d) 0.000368611 - 1.533920198
189 C8 Ryd(4d) 0.000134535 - 3.051521716
190 C8 Ryd(3d) 0.000319278 - 1.406652885
191 C8 Ryd(4d) 0.000075721 - 2.957121223
192 C8 Ryd(3d) 0.000782476 - 2.134564194
193 C8 Ryd(4d) 0.000560410 - 3.526626447
194 C8 Ryd(3d) 0.001207748 - 1.799513822
195 C8 Ryd(4d) 0.000094940 - 3.234821749
196 C9 Cor(1S) 1.999032277 - -10.024766014
197 C9 Val(2S) 0.942888139 - -0.157624064
198 C9 Ryd(4S) 0.001482737 - 0.987636647
199 C9 Ryd(3S) 0.000121247 - 0.732697380
200 C9 Ryd(5S) 0.000013862 - 21.914344372
201 C9 Val(2p) 1.099099033 - -0.053962050
202 C9 Ryd(4p) 0.005531627 - 0.991036393
203 C9 Ryd(3p) 0.000355413 - 0.472036828
204 C9 Ryd(5p) 0.000148222 - 3.463471076
205 C9 Val(2p) 1.142453461 - -0.053303245
206 C9 Ryd(4p) 0.005627419 - 0.970844950
207 C9 Ryd(3p) 0.000365932 - 0.486521937
208 C9 Ryd(5p) 0.000107416 - 3.434890551
209 C9 Val(2p) 0.995776289 - -0.108049701
210 C9 Ryd(4p) 0.001458346 - 0.538526922
211 C9 Ryd(3p) 0.000433408 - 0.356464458
212 C9 Ryd(5p) 0.000027553 - 2.831485110
213 C9 Ryd(3d) 0.000826447 - 2.087443854
214 C9 Ryd(4d) 0.000837046 - 3.617764228
215 C9 Ryd(3d) 0.000398173 - 1.439149603
216 C9 Ryd(4d) 0.000156578 - 3.104179951
217 C9 Ryd(3d) 0.000336173 - 1.377627340
218 C9 Ryd(4d) 0.000076486 - 3.061993841
219 C9 Ryd(3d) 0.000814485 - 2.060450690
220 C9 Ryd(4d) 0.000340764 - 3.593114947
221 C9 Ryd(3d) 0.001243711 - 1.748444725
222 C9 Ryd(4d) 0.000062028 - 3.313650004
223 H10 Val(1S) 0.785689212 - 0.055122790
224 H10 Ryd(2S) 0.000978865 - 1.354576065
225 H10 Ryd(3S) 0.000141543 - 1.703441494
226 H10 Ryd(2p) 0.000167181 - 2.683361661
227 H10 Ryd(2p) 0.000305866 - 2.821003591
228 H10 Ryd(2p) 0.000193483 - 1.979074414
229 H11 Val(1S) 0.786757413 - 0.053274500
230 H11 Ryd(2S) 0.000569757 - 1.070806694
231 H11 Ryd(3S) 0.000154164 - 1.986602095
232 H11 Ryd(2p) 0.000116120 - 2.607936176
233 H11 Ryd(2p) 0.000342789 - 2.825098459
234 H11 Ryd(2p) 0.000186476 - 1.939474162
235 H12 Val(1S) 0.786459569 - 0.054159702
236 H12 Ryd(2S) 0.000419468 - 1.050758957
237 H12 Ryd(3S) 0.000153948 - 1.998199215
238 H12 Ryd(2p) 0.000393028 - 2.863604576
239 H12 Ryd(2p) 0.000050708 - 2.550500437
240 H12 Ryd(2p) 0.000199171 - 1.946998601
241 H13 Val(1S) 0.786485519 - 0.053131771
242 H13 Ryd(2S) 0.000568642 - 1.059287717
243 H13 Ryd(3S) 0.000153484 - 1.994214383
244 H13 Ryd(2p) 0.000158595 - 2.645746787
245 H13 Ryd(2p) 0.000293220 - 2.780755477
246 H13 Ryd(2p) 0.000194063 - 1.944354553
247 H14 Val(1S) 0.787357775 - 0.052802515
248 H14 Ryd(2S) 0.000913224 - 1.297620186
249 H14 Ryd(3S) 0.000133687 - 1.769471241
250 H14 Ryd(2p) 0.000117912 - 2.625795106
251 H14 Ryd(2p) 0.000360139 - 2.856112425
252 H14 Ryd(2p) 0.000182345 - 1.971678325
253 H15 Val(1S) 0.824052933 - 0.024644152
254 H15 Ryd(2S) 0.001499876 - 0.709099064
255 H15 Ryd(3S) 0.000118163 - 2.195872369
256 H15 Ryd(2p) 0.000129882 - 2.308390096
257 H15 Ryd(2p) 0.000293561 - 2.752087536
258 H15 Ryd(2p) 0.000133395 - 2.196528770
259 H16 Val(1S) 0.802183084 - 0.026880736
260 H16 Ryd(2S) 0.001202968 - 0.711048916
261 H16 Ryd(3S) 0.000108006 - 2.204228902
262 H16 Ryd(2p) 0.000136660 - 2.250276011
263 H16 Ryd(2p) 0.000150749 - 2.329467385
264 H16 Ryd(2p) 0.000252548 - 2.691378126
265 H17 Val(1S) 0.635152581 - 0.098422872
266 H17 Ryd(2S) 0.000696097 - 0.627012214
267 H17 Ryd(3S) 0.000215421 - 2.320346955
268 H17 Ryd(2p) 0.000264623 - 2.772728660
269 H17 Ryd(2p) 0.000362878 - 1.965348134
270 H17 Ryd(2p) 0.000160861 - 2.111417283

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(31.04%)p2.22(68.92%)d0.00(0.04%) 1.017400608 - -0.110046837
2 BD(1)C2(C1) 2s(29.97%)p2.33(69.92%)d0.00(0.10%) 0.985278099 - -0.095584012
3 BD(1)C1(C5) 1s(34.61%)p1.89(65.32%)d0.00(0.07%) 1.009736036 - -0.066316023
4 BD(1)C5(C1) 5s(36.07%)p1.77(63.82%)d0.00(0.11%) 0.987964609 - -0.054664683
5 BD(2)C1(C5) 1s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.993745214 - -0.103700354
6 BD(2)C5(C1) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.003040844 - -0.112071839
7 BD(1)C1(C9) 1s(34.27%)p1.92(65.66%)d0.00(0.07%) 1.010355144 - -0.067209191
8 BD(1)C9(C1) 9s(35.84%)p1.79(64.04%)d0.00(0.11%) 0.988311772 - -0.054201619
9 BD(1)C2(N3) 2s(24.35%)p3.10(75.55%)d0.00(0.10%) 0.819162085 - -0.091855400
10 BD(1)N3(C2) 3s(31.31%)p2.19(68.49%)d0.01(0.20%) 1.183308035 - -0.284407874
11 BD(1)C2(H15) 2s(23.53%)p3.25(76.39%)d0.00(0.09%) 1.188862444 - -0.137825817
12 BD(1)H15(C2) 15s(99.97%)p0.00(0.03%) 0.824314546 - 0.027466539
13 BD(1)C2(H16) 2s(22.35%)p3.47(77.55%)d0.00(0.10%) 1.189875189 - -0.135327034
14 BD(1)H16(C2) 16s(99.97%)p0.00(0.03%) 0.802461250 - 0.029134797
15 BD(1)N3(H4) 3s(23.69%)p3.21(76.06%)d0.01(0.25%) 1.358155515 - -0.277652237
16 BD(1)H4(N3) 4s(99.96%)p0.00(0.04%) 0.639880597 - 0.100049402
17 BD(1)N3(H17) 3s(23.40%)p3.26(76.35%)d0.01(0.25%) 1.358971179 - -0.275264922
18 BD(1)H17(N3) 17s(99.97%)p0.00(0.03%) 0.635368233 - 0.101725059
19 BD(1)C5(C6) 5s(35.62%)p1.80(64.27%)d0.00(0.11%) 1.000906055 - -0.066005526
20 BD(1)C6(C5) 6s(35.69%)p1.80(64.20%)d0.00(0.11%) 0.993181926 - -0.061153852
21 BD(1)C5(H14) 5s(28.18%)p2.55(71.78%)d0.00(0.04%) 1.205803174 - -0.130415757
22 BD(1)H14(C5) 14s(99.96%)p0.00(0.04%) 0.787721773 - 0.055445307
23 BD(1)C6(C7) 6s(35.77%)p1.79(64.12%)d0.00(0.11%) 0.998697732 - -0.063328635
24 BD(1)C7(C6) 7s(35.71%)p1.80(64.18%)d0.00(0.11%) 0.996677871 - -0.061964298
25 BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.999156109 - -0.112642399
26 BD(2)C7(C6) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.004260802 - -0.113013879
27 BD(1)C6(H13) 6s(28.42%)p2.52(71.53%)d0.00(0.05%) 1.206360805 - -0.131110780
28 BD(1)H13(C6) 13s(99.96%)p0.00(0.04%) 0.786830584 - 0.055223660
29 BD(1)C7(C8) 7s(35.56%)p1.81(64.33%)d0.00(0.11%) 0.996952200 - -0.063257692
30 BD(1)C8(C7) 8s(35.64%)p1.80(64.25%)d0.00(0.11%) 0.998549771 - -0.064612554
31 BD(1)C7(H12) 7s(28.61%)p2.49(71.34%)d0.00(0.05%) 1.206546945 - -0.130895775
32 BD(1)H12(C7) 12s(99.96%)p0.00(0.04%) 0.786810423 - 0.056198833
33 BD(1)C8(C9) 8s(35.86%)p1.79(64.03%)d0.00(0.11%) 0.993745130 - -0.059756900
34 BD(1)C9(C8) 9s(35.77%)p1.79(64.12%)d0.00(0.11%) 1.000020351 - -0.063026048
35 BD(2)C8(C9) 8s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.998623380 - -0.112551138
36 BD(2)C9(C8) 9s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.992233734 - -0.110050086
37 BD(1)C8(H11) 8s(28.38%)p2.52(71.57%)d0.00(0.05%) 1.206265945 - -0.130906696
38 BD(1)H11(C8) 11s(99.96%)p0.00(0.04%) 0.787104089 - 0.055385192
39 BD(1)C9(H10) 9s(28.26%)p2.54(71.70%)d0.00(0.04%) 1.206785776 - -0.128873840
40 BD(1)H10(C9) 10s(99.96%)p0.00(0.04%) 0.786050555 - 0.057753985
41 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999008792 - -10.035966197
42 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999215854 - -10.063026957
43 CR(1)N3 s(100.00%)p0.00(0.00%) 1.999528487 - -14.130821175
44 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999037097 - -10.026011566
45 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999153590 - -10.029848303
46 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999150494 - -10.029488330
47 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999154594 - -10.030024884
48 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999035176 - -10.025069298
49 LP(1)N3 s(21.48%)p3.65(78.36%)d0.01(0.16%) 1.962920576 - -0.330036937
50 RY*(1)C1 s(1.02%)p90.65(92.07%)d6.81(6.92%) 0.007138875 - 1.314993021
51 RY*(2)C1 s(6.02%)p13.65(82.22%)d1.95(11.76%) 0.003627153 - 0.982084718
52 RY*(3)C1 s(3.41%)p24.21(82.58%)d4.11(14.01%) 0.002684385 - 1.057955887
53 RY*(4)C1 s(34.12%)p0.65(22.23%)d1.28(43.65%) 0.001356440 - 1.807882574
54 RY*(5)C1 s(19.98%)p1.62(32.40%)d2.38(47.62%) 0.001067941 - 2.051137318
55 RY*(6)C1 s(22.46%)p0.43(9.68%)d3.02(67.86%) 0.000692682 - 2.010325503
56 RY*(7)C1 s(5.44%)p1.03(5.58%)d16.36(88.98%) 0.000454626 - 2.746003306
57 RY*(8)C1 s(17.84%)p1.34(23.95%)d3.26(58.21%) 0.000337952 - 1.673993870
58 RY*(9)C1 s(39.02%)p0.45(17.64%)d1.11(43.35%) 0.000136041 - 2.741261723
59 RY*(10)C1 s(7.76%)p3.66(28.35%)d8.24(63.89%) 0.000118422 - 2.792602981
60 RY*(11)C1 s(3.47%)p4.10(14.23%)d23.74(82.30%) 0.000080653 - 2.656426504
61 RY*(12)C1 s(25.92%)p2.16(56.09%)d0.69(17.99%) 0.000044487 - 1.037103149
62 RY*(13)C1 s(8.60%)p0.77(6.60%)d9.87(84.81%) 0.000051782 - 2.731816431
63 RY*(14)C1 s(1.77%)p44.28(78.36%)d11.23(19.87%) 0.000053780 - 3.409657095
64 RY*(15)C1 s(1.37%)p59.14(81.03%)d12.84(17.60%) 0.000039147 - 2.331868942
65 RY*(16)C1 s(1.91%)p8.64(16.46%)d42.85(81.64%) 0.000014173 - 1.947927117
66 RY*(17)C1 s(1.84%)p32.74(60.23%)d20.62(37.93%) 0.000010684 - 2.252185455
67 RY*(18)C1 s(0.33%)p99.99(98.02%)d4.93(1.65%) 0.000004232 - 2.786252479
68 RY*(19)C1 s(92.14%)p0.05(4.87%)d0.03(2.99%) 0.000000336 - 18.770767569
69 RY*(20)C1 s(0.72%)p22.29(15.94%)d99.99(83.34%) 0.000002048 - 2.828822883
70 RY*(21)C1 s(1.24%)p54.20(67.46%)d25.15(31.30%) 0.000005303 - 0.996650733
71 RY*(22)C1 s(3.72%)p1.12(4.17%)d24.79(92.12%) 0.000001531 - 3.398382938
72 RY*(1)C2 s(0.71%)p99.99(96.01%)d4.63(3.28%) 0.005550109 - 0.856959045
73 RY*(2)C2 s(38.12%)p0.94(35.87%)d0.68(26.01%) 0.001831455 - 1.209400710
74 RY*(3)C2 s(5.04%)p10.51(52.98%)d8.33(41.98%) 0.001157656 - 1.393734744
75 RY*(4)C2 s(3.16%)p19.42(61.45%)d11.18(35.39%) 0.000754651 - 1.738852404
76 RY*(5)C2 s(12.07%)p3.83(46.19%)d3.46(41.74%) 0.000419318 - 1.419993055
77 RY*(6)C2 s(17.33%)p2.44(42.38%)d2.32(40.29%) 0.000324292 - 2.478418050
78 RY*(7)C2 s(6.86%)p6.74(46.24%)d6.83(46.90%) 0.000255261 - 0.964626085
79 RY*(8)C2 s(6.78%)p6.40(43.38%)d7.35(49.84%) 0.000264421 - 0.988040336
80 RY*(9)C2 s(38.61%)p0.90(34.79%)d0.69(26.60%) 0.000144230 - 1.062228143
81 RY*(10)C2 s(1.77%)p17.90(31.65%)d37.66(66.58%) 0.000064870 - 2.564518804
82 RY*(11)C2 s(9.07%)p2.42(21.94%)d7.61(68.99%) 0.000028141 - 2.668998948
83 RY*(12)C2 s(5.40%)p10.78(58.22%)d6.73(36.38%) 0.000007633 - 2.054448808
84 RY*(13)C2 s(18.75%)p2.12(39.74%)d2.21(41.51%) 0.000005092 - 1.669959222
85 RY*(14)C2 s(4.60%)p7.12(32.77%)d13.61(62.63%) 0.000011220 - 2.814118134
86 RY*(15)C2 s(6.50%)p4.25(27.66%)d10.13(65.84%) 0.000001819 - 1.689875970
87 RY*(16)C2 s(10.42%)p1.65(17.15%)d6.95(72.43%) 0.000005450 - 2.244137472
88 RY*(17)C2 s(0.84%)p51.17(43.15%)d66.42(56.01%) 0.000003225 - 1.527880594
89 RY*(18)C2 s(96.04%)p0.01(0.89%)d0.03(3.07%) 0.000000538 - 22.209808525
90 RY*(19)C2 s(0.34%)p99.99(59.37%)d99.99(40.29%) 0.000000444 - 3.293310967
91 RY*(20)C2 s(2.67%)p6.50(17.36%)d29.96(79.97%) 0.000007593 - 3.580132588
92 RY*(21)C2 s(4.98%)p16.95(84.34%)d2.15(10.69%) 0.000003038 - 0.744389179
93 RY*(22)C2 s(9.74%)p0.73(7.08%)d8.54(83.18%) 0.000004557 - 2.639171722
94 RY*(1)N3 s(10.17%)p8.46(86.03%)d0.37(3.80%) 0.002463656 - 0.686940308
95 RY*(2)N3 s(2.12%)p39.19(83.26%)d6.88(14.62%) 0.000936579 - 0.975341600
96 RY*(3)N3 s(62.35%)p0.29(18.06%)d0.31(19.59%) 0.000403756 - 1.255153065
97 RY*(4)N3 s(23.28%)p2.42(56.22%)d0.88(20.50%) 0.000174266 - 1.491911644
98 RY*(5)N3 s(4.76%)p7.92(37.68%)d12.09(57.56%) 0.000097514 - 1.201647555
99 RY*(6)N3 s(5.66%)p10.06(56.93%)d6.61(37.41%) 0.000066402 - 0.965645671
100 RY*(7)N3 s(9.46%)p7.66(72.50%)d1.91(18.04%) 0.000038622 - 1.155154602
101 RY*(8)N3 s(21.53%)p1.36(29.21%)d2.29(49.26%) 0.000013286 - 1.494253602
102 RY*(9)N3 s(0.21%)p99.99(98.93%)d4.06(0.86%) 0.000003287 - 3.938468587
103 RY*(10)N3 s(0.48%)p43.82(20.97%)d99.99(78.55%) 0.000011597 - 1.109903523
104 RY*(11)N3 s(1.82%)p48.96(89.13%)d4.97(9.05%) 0.000004233 - 0.576069655
105 RY*(12)N3 s(9.30%)p8.40(78.14%)d1.35(12.56%) 0.000002200 - 3.449699147
106 RY*(13)N3 s(99.78%)p0.00(0.10%)d0.00(0.11%) 0.000000031 - 35.068746371
107 RY*(14)N3 s(0.52%)p2.58(1.34%)d99.99(98.14%) 0.000000615 - 4.802726897
108 RY*(15)N3 s(30.41%)p0.79(24.09%)d1.50(45.50%) 0.000005145 - 1.289967099
109 RY*(16)N3 s(0.73%)p0.83(0.61%)d99.99(98.66%) 0.000000890 - 4.929305914
110 RY*(17)N3 s(12.61%)p0.85(10.76%)d6.07(76.62%) 0.000004512 - 1.450912607
111 RY*(18)N3 s(0.06%)p52.78(3.15%)d99.99(96.80%) 0.000000420 - 4.857634143
112 RY*(19)N3 s(0.57%)p49.66(28.23%)d99.99(71.20%) 0.000008318 - 1.170537176
113 RY*(20)N3 s(0.51%)p4.36(2.21%)d99.99(97.28%) 0.000000783 - 4.838775623
114 RY*(21)N3 s(1.24%)p79.26(98.02%)d0.60(0.75%) 0.000002279 - 4.217441166
115 RY*(22)N3 s(2.56%)p2.02(5.17%)d36.10(92.28%) 0.000001992 - 4.705087233
116 RY*(1)H4 s(90.58%)p0.10(9.42%) 0.001054496 - 0.942414113
117 RY*(2)H4 s(33.93%)p1.95(66.07%) 0.000485758 - 2.036230625
118 RY*(3)H4 s(41.79%)p1.39(58.21%) 0.000185149 - 2.068133584
119 RY*(4)H4 s(25.08%)p2.99(74.92%) 0.000097883 - 2.213977798
120 RY*(5)H4 s(8.66%)p10.55(91.34%) 0.000025171 - 2.592763326
121 RY*(1)C5 s(0.13%)p99.99(90.91%)d69.21(8.96%) 0.006515108 - 1.336208804
122 RY*(2)C5 s(0.34%)p99.99(98.55%)d3.24(1.11%) 0.002393124 - 1.055673947
123 RY*(3)C5 s(2.38%)p35.52(84.38%)d5.57(13.24%) 0.001276757 - 0.520718155
124 RY*(4)C5 s(46.93%)p0.10(4.71%)d1.03(48.36%) 0.001012798 - 1.662368143
125 RY*(5)C5 s(13.65%)p3.67(50.09%)d2.66(36.26%) 0.000505010 - 1.415965419
126 RY*(6)C5 s(0.84%)p5.69(4.79%)d99.99(94.37%) 0.000407921 - 2.565084298
127 RY*(7)C5 s(15.05%)p1.82(27.38%)d3.83(57.57%) 0.000355092 - 1.840292128
128 RY*(8)C5 s(16.62%)p3.11(51.76%)d1.90(31.63%) 0.000180142 - 1.823748638
129 RY*(9)C5 s(48.08%)p0.43(20.67%)d0.65(31.25%) 0.000125949 - 1.251926325
130 RY*(10)C5 s(2.36%)p7.62(18.00%)d33.72(79.64%) 0.000064034 - 2.042490509
131 RY*(11)C5 s(15.80%)p1.04(16.44%)d4.29(67.76%) 0.000060555 - 1.865178328
132 RY*(12)C5 s(18.18%)p3.23(58.69%)d1.27(23.13%) 0.000044179 - 2.224920622
133 RY*(13)C5 s(3.48%)p6.09(21.20%)d21.65(75.32%) 0.000035870 - 3.660545482
134 RY*(14)C5 s(8.81%)p7.55(66.56%)d2.79(24.63%) 0.000009956 - 2.637832460
135 RY*(15)C5 s(10.13%)p1.95(19.79%)d6.92(70.08%) 0.000003839 - 3.087215523
136 RY*(16)C5 s(0.58%)p99.99(94.41%)d8.65(5.01%) 0.000004331 - 0.623719078
137 RY*(17)C5 s(0.14%)p99.99(96.48%)d24.82(3.38%) 0.000002207 - 2.822782459
138 RY*(18)C5 s(0.74%)p9.74(7.17%)d99.99(92.10%) 0.000000701 - 3.219634119
139 RY*(19)C5 s(88.01%)p0.07(5.74%)d0.07(6.24%) 0.000002358 - 19.190429735
140 RY*(20)C5 s(5.61%)p6.74(37.80%)d10.09(56.59%) 0.000001449 - 2.522535979
141 RY*(21)C5 s(1.65%)p13.82(22.77%)d45.89(75.59%) 0.000009102 - 1.699859395
142 RY*(22)C5 s(0.63%)p2.98(1.88%)d99.99(97.49%) 0.000002491 - 3.425526097
143 RY*(1)C6 s(0.43%)p99.99(90.05%)d21.91(9.52%) 0.006730147 - 1.257690426
144 RY*(2)C6 s(0.29%)p99.99(99.47%)d0.84(0.24%) 0.002254977 - 1.308911095
145 RY*(3)C6 s(0.39%)p99.99(81.94%)d44.96(17.67%) 0.000954436 - 0.435965145
146 RY*(4)C6 s(59.93%)p0.09(5.23%)d0.58(34.84%) 0.000779589 - 1.672728098
147 RY*(5)C6 s(0.57%)p72.94(41.51%)d99.99(57.92%) 0.000557999 - 1.730280193
148 RY*(6)C6 s(0.64%)p1.19(0.76%)d99.99(98.60%) 0.000374644 - 3.080599194
149 RY*(7)C6 s(54.22%)p0.20(11.10%)d0.64(34.68%) 0.000204703 - 2.145564045
150 RY*(8)C6 s(20.29%)p0.18(3.74%)d3.74(75.98%) 0.000112355 - 1.889918328
151 RY*(9)C6 s(21.51%)p0.90(19.27%)d2.75(59.21%) 0.000088409 - 1.539384966
152 RY*(10)C6 s(6.66%)p13.12(87.42%)d0.89(5.91%) 0.000052642 - 2.191622199
153 RY*(11)C6 s(1.45%)p29.61(42.95%)d38.34(55.60%) 0.000038614 - 2.737369798
154 RY*(12)C6 s(4.80%)p6.44(30.93%)d13.38(64.27%) 0.000017762 - 1.394230130
155 RY*(13)C6 s(7.38%)p4.63(34.18%)d7.92(58.44%) 0.000018650 - 3.162612251
156 RY*(14)C6 s(21.45%)p1.94(41.67%)d1.72(36.88%) 0.000004240 - 2.782951553
157 RY*(15)C6 s(96.01%)p0.02(1.69%)d0.02(2.30%) 0.000000971 - 20.136207378
158 RY*(16)C6 s(0.20%)p99.99(53.49%)d99.99(46.31%) 0.000010275 - 1.823211622
159 RY*(17)C6 s(0.25%)p36.43(8.93%)d99.99(90.83%) 0.000000514 - 1.894660879
160 RY*(18)C6 s(0.08%)p27.44(2.15%)d99.99(97.77%) 0.000000298 - 2.653646852
161 RY*(19)C6 s(0.25%)p99.99(82.74%)d69.35(17.02%) 0.000000770 - 0.544327568
162 RY*(20)C6 s(0.28%)p99.99(94.23%)d19.40(5.49%) 0.000000547 - 2.763016737
163 RY*(21)C6 s(2.58%)p18.86(48.71%)d18.86(48.70%) 0.000002989 - 1.540291176
164 RY*(22)C6 s(0.45%)p39.81(18.02%)d99.99(81.53%) 0.000001246 - 3.262009627
165 RY*(1)C7 s(1.53%)p58.65(89.70%)d5.74(8.77%) 0.006375073 - 1.282335918
166 RY*(2)C7 s(0.00%)p1.00(99.66%)d0.00(0.34%) 0.002200443 - 1.333956282
167 RY*(3)C7 s(1.13%)p69.85(79.16%)d17.39(19.71%) 0.001008556 - 0.463830336
168 RY*(4)C7 s(45.39%)p0.10(4.38%)d1.11(50.23%) 0.000753380 - 1.685563813
169 RY*(5)C7 s(0.04%)p99.99(55.21%)d99.99(44.75%) 0.000688902 - 1.373924318
170 RY*(6)C7 s(0.06%)p2.32(0.13%)d99.99(99.82%) 0.000356476 - 3.089414524
171 RY*(7)C7 s(62.95%)p0.14(8.68%)d0.45(28.37%) 0.000174179 - 1.953097129
172 RY*(8)C7 s(33.30%)p0.09(2.96%)d1.91(63.74%) 0.000128930 - 1.405778113
173 RY*(9)C7 s(0.24%)p99.99(74.67%)d99.99(25.10%) 0.000064439 - 2.523083908
174 RY*(10)C7 s(15.14%)p4.19(63.42%)d1.42(21.44%) 0.000052564 - 2.949495543
175 RY*(11)C7 s(1.47%)p11.86(17.46%)d55.08(81.07%) 0.000023226 - 2.772341816
176 RY*(12)C7 s(0.24%)p99.99(99.39%)d1.55(0.37%) 0.000000301 - 2.801186036
177 RY*(13)C7 s(92.13%)p0.05(4.61%)d0.04(3.26%) 0.000001823 - 19.603904938
178 RY*(14)C7 s(0.43%)p99.99(53.22%)d99.99(46.35%) 0.000001685 - 2.185758304
179 RY*(15)C7 s(0.32%)p52.23(16.59%)d99.99(83.09%) 0.000001554 - 1.373380835
180 RY*(16)C7 s(0.58%)p4.15(2.40%)d99.99(97.02%) 0.000000582 - 2.925400927
181 RY*(17)C7 s(18.93%)p0.54(10.17%)d3.74(70.90%) 0.000004918 - 2.900898298
182 RY*(18)C7 s(0.01%)p81.06(0.95%)d99.99(99.04%) 0.000003328 - 1.408555015
183 RY*(19)C7 s(15.12%)p2.18(32.95%)d3.43(51.94%) 0.000006619 - 1.164977825
184 RY*(20)C7 s(9.14%)p9.12(83.36%)d0.82(7.50%) 0.000007309 - 2.971274611
185 RY*(21)C7 s(0.19%)p99.99(99.41%)d2.19(0.41%) 0.000000955 - 0.438179492
186 RY*(22)C7 s(1.78%)p0.97(1.72%)d54.14(96.50%) 0.000004982 - 3.361093254
187 RY*(1)C8 s(0.38%)p99.99(89.76%)d25.61(9.86%) 0.006651463 - 1.259197717
188 RY*(2)C8 s(0.35%)p99.99(99.33%)d0.92(0.32%) 0.002244052 - 1.327095186
189 RY*(3)C8 s(0.84%)p95.16(80.14%)d22.58(19.02%) 0.000890060 - 0.448894784
190 RY*(4)C8 s(56.38%)p0.11(6.07%)d0.67(37.55%) 0.000758106 - 1.681243090
191 RY*(5)C8 s(1.97%)p21.18(41.79%)d28.50(56.24%) 0.000583133 - 1.684769044
192 RY*(6)C8 s(0.31%)p3.56(1.10%)d99.99(98.59%) 0.000380142 - 2.904907544
193 RY*(7)C8 s(49.94%)p0.25(12.53%)d0.75(37.53%) 0.000216834 - 2.034217893
194 RY*(8)C8 s(20.07%)p0.26(5.31%)d3.72(74.61%) 0.000115864 - 1.947033726
195 RY*(9)C8 s(1.19%)p32.09(38.23%)d50.86(60.58%) 0.000090538 - 1.310625515
196 RY*(10)C8 s(0.65%)p99.99(92.59%)d10.36(6.75%) 0.000049907 - 2.518925854
197 RY*(11)C8 s(32.72%)p0.94(30.65%)d1.12(36.63%) 0.000054743 - 1.546368501
198 RY*(12)C8 s(3.76%)p4.86(18.29%)d20.73(77.95%) 0.000035078 - 2.848841799
199 RY*(13)C8 s(8.76%)p5.08(44.49%)d5.34(46.75%) 0.000020580 - 2.628088466
200 RY*(14)C8 s(4.05%)p13.05(52.85%)d10.64(43.10%) 0.000004605 - 2.513843921
201 RY*(15)C8 s(21.00%)p1.92(40.31%)d1.84(38.69%) 0.000003990 - 2.645995071
202 RY*(16)C8 s(92.59%)p0.05(4.91%)d0.03(2.49%) 0.000000471 - 19.627926779
203 RY*(17)C8 s(0.15%)p99.99(17.47%)d99.99(82.38%) 0.000001284 - 1.554641757
204 RY*(18)C8 s(0.03%)p50.52(1.67%)d99.99(98.29%) 0.000000321 - 2.816746942
205 RY*(19)C8 s(1.62%)p32.15(51.93%)d28.76(46.45%) 0.000000596 - 1.450390489
206 RY*(20)C8 s(0.07%)p99.99(97.03%)d44.20(2.91%) 0.000001030 - 2.577014882
207 RY*(21)C8 s(1.91%)p35.09(67.08%)d16.22(31.01%) 0.000001044 - 1.288627237
208 RY*(22)C8 s(1.36%)p4.89(6.66%)d67.61(91.98%) 0.000000807 - 3.359330976
209 RY*(1)C9 s(0.08%)p99.99(91.58%)d99.99(8.34%) 0.006647820 - 1.305070859
210 RY*(2)C9 s(4.25%)p22.02(93.68%)d0.49(2.07%) 0.002793411 - 1.018005695
211 RY*(3)C9 s(5.05%)p15.88(80.24%)d2.91(14.71%) 0.001403922 - 0.627800393
212 RY*(4)C9 s(43.77%)p0.21(9.03%)d1.08(47.20%) 0.001044357 - 1.556579391
213 RY*(5)C9 s(8.87%)p5.58(49.53%)d4.69(41.60%) 0.000523378 - 1.660658650
214 RY*(6)C9 s(1.54%)p2.90(4.48%)d60.85(93.97%) 0.000367201 - 2.833547873
215 RY*(7)C9 s(22.13%)p0.69(15.26%)d2.83(62.61%) 0.000265291 - 1.699779515
216 RY*(8)C9 s(9.68%)p5.85(56.65%)d3.48(33.67%) 0.000193642 - 1.603317801
217 RY*(9)C9 s(56.58%)p0.37(20.80%)d0.40(22.63%) 0.000139632 - 1.371678420
218 RY*(10)C9 s(0.98%)p54.94(53.77%)d46.24(45.25%) 0.000090184 - 1.693256022
219 RY*(11)C9 s(11.83%)p2.77(32.74%)d4.68(55.43%) 0.000054818 - 1.630062485
220 RY*(12)C9 s(3.88%)p5.02(19.49%)d19.74(76.63%) 0.000034298 - 3.325953075
221 RY*(13)C9 s(10.63%)p4.29(45.63%)d4.11(43.74%) 0.000037983 - 3.060485029
222 RY*(14)C9 s(10.90%)p2.20(23.97%)d5.98(65.13%) 0.000003664 - 2.959883408
223 RY*(15)C9 s(7.88%)p9.32(73.46%)d2.37(18.65%) 0.000009795 - 3.087456240
224 RY*(16)C9 s(3.37%)p6.71(22.61%)d21.96(74.02%) 0.000004708 - 1.170762217
225 RY*(17)C9 s(92.48%)p0.04(3.50%)d0.04(4.02%) 0.000002606 - 20.044747035
226 RY*(18)C9 s(0.02%)p99.99(4.13%)d99.99(95.85%) 0.000001011 - 2.998149478
227 RY*(19)C9 s(0.41%)p99.99(65.29%)d83.42(34.30%) 0.000000941 - 1.148503589
228 RY*(20)C9 s(0.07%)p99.99(95.59%)d62.88(4.34%) 0.000002007 - 2.716828259
229 RY*(21)C9 s(3.38%)p10.74(36.35%)d17.80(60.27%) 0.000003838 - 1.663239005
230 RY*(22)C9 s(2.33%)p1.03(2.40%)d40.97(95.27%) 0.000002955 - 3.391527185
231 RY*(1)H10 s(99.63%)p0.00(0.37%) 0.000984198 - 1.350534185
232 RY*(2)H10 s(17.18%)p4.82(82.82%) 0.000197009 - 1.961462319
233 RY*(3)H10 s(66.92%)p0.49(33.08%) 0.000152668 - 2.066191546
234 RY*(4)H10 s(13.46%)p6.43(86.54%) 0.000045019 - 2.551702452
235 RY*(5)H10 s(2.85%)p34.14(97.15%) 0.000046700 - 2.608935528
236 RY*(1)H11 s(99.01%)p0.01(0.99%) 0.000575398 - 1.136643085
237 RY*(2)H11 s(0.01%)p99.99(99.99%) 0.000190268 - 1.919822466
238 RY*(3)H11 s(91.20%)p0.10(8.80%) 0.000166191 - 2.162488265
239 RY*(4)H11 s(8.83%)p10.32(91.17%) 0.000041688 - 2.625010923
240 RY*(5)H11 s(0.99%)p99.83(99.01%) 0.000049086 - 2.583842154
241 RY*(1)H12 s(97.59%)p0.02(2.41%) 0.000428900 - 1.176137726
242 RY*(2)H12 s(0.01%)p1.00(99.99%) 0.000193474 - 1.919133204
243 RY*(3)H12 s(94.02%)p0.06(5.98%) 0.000162797 - 2.141051391
244 RY*(4)H12 s(0.00%)p1.00(100.00%) 0.000048424 - 2.549035184
245 RY*(5)H12 s(8.42%)p10.87(91.58%) 0.000031873 - 2.622665148
246 RY*(1)H13 s(99.00%)p0.01(1.00%) 0.000574286 - 1.126280414
247 RY*(2)H13 s(0.00%)p1.00(100.00%) 0.000193000 - 1.919640276
248 RY*(3)H13 s(91.48%)p0.09(8.52%) 0.000165163 - 2.164791200
249 RY*(4)H13 s(7.37%)p12.57(92.63%) 0.000043612 - 2.621229339
250 RY*(5)H13 s(2.19%)p44.59(97.81%) 0.000046878 - 2.590325799
251 RY*(1)H14 s(99.83%)p0.00(0.17%) 0.000917057 - 1.286479200
252 RY*(2)H14 s(0.68%)p99.99(99.32%) 0.000185626 - 1.950202461
253 RY*(3)H14 s(82.81%)p0.21(17.19%) 0.000152565 - 2.128994711
254 RY*(4)H14 s(13.29%)p6.52(86.71%) 0.000046567 - 2.568146974
255 RY*(5)H14 s(3.43%)p28.12(96.57%) 0.000041493 - 2.584211145
256 RY*(1)H15 s(98.16%)p0.02(1.84%) 0.001541049 - 0.746209755
257 RY*(2)H15 s(72.73%)p0.38(27.27%) 0.000132608 - 2.096379057
258 RY*(3)H15 s(3.48%)p27.73(96.52%) 0.000126308 - 2.301285753
259 RY*(4)H15 s(22.73%)p3.40(77.27%) 0.000070127 - 2.165918150
260 RY*(5)H15 s(2.94%)p33.06(97.06%) 0.000043172 - 2.849362734
261 RY*(1)H16 s(98.93%)p0.01(1.07%) 0.001219812 - 0.732642441
262 RY*(2)H16 s(44.20%)p1.26(55.80%) 0.000153361 - 2.101427049
263 RY*(3)H16 s(7.25%)p12.79(92.75%) 0.000093045 - 2.257477075
264 RY*(4)H16 s(47.93%)p1.09(52.07%) 0.000070912 - 2.198522557
265 RY*(5)H16 s(1.72%)p57.06(98.28%) 0.000035635 - 2.894076157
266 RY*(1)H17 s(85.99%)p0.16(14.01%) 0.000792572 - 0.955557055
267 RY*(2)H17 s(26.53%)p2.77(73.47%) 0.000391286 - 1.950972271
268 RY*(3)H17 s(48.99%)p1.04(51.01%) 0.000208151 - 2.114248902
269 RY*(4)H17 s(32.38%)p2.09(67.62%) 0.000079410 - 2.186623375
270 RY*(5)H17 s(6.14%)p15.30(93.86%) 0.000012810 - 2.586149456

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 958, 959 1.977664659 - -0.623731949
2 BD(1)C1-C5 960, 961 1.974176313 - -0.695778389
3 BD(2)C1-C5 962, 963 1.659290946 - -0.251060963
4 BD(1)C1-C9 964, 965 1.973254637 - -0.691664460
5 BD(1)C2-N3 966, 967 1.988339704 - -0.708797583
6 BD(1)C2-H15 968, 969 1.986284590 - -0.496729606
7 BD(1)C2-H16 970, 971 1.974565765 - -0.494240318
8 BD(1)N3-H4 972, 973 1.990054451 - -0.611135670
9 BD(1)N3-H17 974, 975 1.988577199 - -0.609777879
10 BD(1)C5-C6 976, 977 1.978333946 - -0.696069226
11 BD(1)C5-H14 978, 979 1.978542260 - -0.512553122
12 BD(1)C6-C7 980, 981 1.979085016 - -0.698873978
13 BD(2)C6-C7 982, 983 1.674189241 - -0.253891688
14 BD(1)C6-H13 984, 985 1.979363711 - -0.514032679
15 BD(1)C7-C8 986, 987 1.979020339 - -0.696367469
16 BD(1)C7-H12 988, 989 1.979408328 - -0.514626450
17 BD(1)C8-C9 990, 991 1.978419947 - -0.698121371
18 BD(2)C8-C9 992, 993 1.672450138 - -0.253041678
19 BD(1)C8-H11 994, 995 1.979414311 - -0.513708982
20 BD(1)C9-H10 996, 997 1.978180834 - -0.510823133
21 CR(1)C1 998 1.999008792 - -10.035966197
22 CR(1)C2 999 1.999215854 - -10.063026957
23 CR(1)N3 1000 1.999528487 - -14.130821175
24 CR(1)C5 1001 1.999037097 - -10.026011566
25 CR(1)C6 1002 1.999153590 - -10.029848303
26 CR(1)C7 1003 1.999150494 - -10.029488330
27 CR(1)C8 1004 1.999154594 - -10.030024884
28 CR(1)C9 1005 1.999035176 - -10.025069298
29 LP(1)N3 1006 1.962920576 - -0.330036937
30 RY*(1)C1 1007 0.007138875 - 1.314993021
31 RY*(2)C1 1008 0.003627153 - 0.982084718
32 RY*(3)C1 1009 0.002684385 - 1.057955887
33 RY*(4)C1 1010 0.001356440 - 1.807882574
34 RY*(5)C1 1011 0.001067941 - 2.051137318
35 RY*(6)C1 1012 0.000692682 - 2.010325503
36 RY*(7)C1 1013 0.000454626 - 2.746003306
37 RY*(8)C1 1014 0.000337952 - 1.673993870
38 RY*(9)C1 1015 0.000136041 - 2.741261723
39 RY*(10)C1 1016 0.000118422 - 2.792602981
40 RY*(11)C1 1017 0.000080653 - 2.656426504
41 RY*(12)C1 1018 0.000044487 - 1.037103149
42 RY*(13)C1 1019 0.000051782 - 2.731816431
43 RY*(14)C1 1020 0.000053780 - 3.409657095
44 RY*(15)C1 1021 0.000039147 - 2.331868942
45 RY*(16)C1 1022 0.000014173 - 1.947927117
46 RY*(17)C1 1023 0.000010684 - 2.252185455
47 RY*(18)C1 1024 0.000004232 - 2.786252479
48 RY*(19)C1 1025 0.000000336 - 18.770767569
49 RY*(20)C1 1026 0.000002048 - 2.828822883
50 RY*(21)C1 1027 0.000005303 - 0.996650733
51 RY*(22)C1 1028 0.000001531 - 3.398382938
52 RY*(1)C2 1029 0.005550109 - 0.856959045
53 RY*(2)C2 1030 0.001831455 - 1.209400710
54 RY*(3)C2 1031 0.001157656 - 1.393734744
55 RY*(4)C2 1032 0.000754651 - 1.738852404
56 RY*(5)C2 1033 0.000419318 - 1.419993055
57 RY*(6)C2 1034 0.000324292 - 2.478418050
58 RY*(7)C2 1035 0.000255261 - 0.964626085
59 RY*(8)C2 1036 0.000264421 - 0.988040336
60 RY*(9)C2 1037 0.000144230 - 1.062228143
61 RY*(10)C2 1038 0.000064870 - 2.564518804
62 RY*(11)C2 1039 0.000028141 - 2.668998948
63 RY*(12)C2 1040 0.000007633 - 2.054448808
64 RY*(13)C2 1041 0.000005092 - 1.669959222
65 RY*(14)C2 1042 0.000011220 - 2.814118134
66 RY*(15)C2 1043 0.000001819 - 1.689875970
67 RY*(16)C2 1044 0.000005450 - 2.244137472
68 RY*(17)C2 1045 0.000003225 - 1.527880594
69 RY*(18)C2 1046 0.000000538 - 22.209808525
70 RY*(19)C2 1047 0.000000444 - 3.293310967
71 RY*(20)C2 1048 0.000007593 - 3.580132588
72 RY*(21)C2 1049 0.000003038 - 0.744389179
73 RY*(22)C2 1050 0.000004557 - 2.639171722
74 RY*(1)N3 1051 0.002463656 - 0.686940308
75 RY*(2)N3 1052 0.000936579 - 0.975341600
76 RY*(3)N3 1053 0.000403756 - 1.255153065
77 RY*(4)N3 1054 0.000174266 - 1.491911644
78 RY*(5)N3 1055 0.000097514 - 1.201647555
79 RY*(6)N3 1056 0.000066402 - 0.965645671
80 RY*(7)N3 1057 0.000038622 - 1.155154602
81 RY*(8)N3 1058 0.000013286 - 1.494253602
82 RY*(9)N3 1059 0.000003287 - 3.938468587
83 RY*(10)N3 1060 0.000011597 - 1.109903523
84 RY*(11)N3 1061 0.000004233 - 0.576069655
85 RY*(12)N3 1062 0.000002200 - 3.449699147
86 RY*(13)N3 1063 0.000000031 - 35.068746371
87 RY*(14)N3 1064 0.000000615 - 4.802726897
88 RY*(15)N3 1065 0.000005145 - 1.289967099
89 RY*(16)N3 1066 0.000000890 - 4.929305914
90 RY*(17)N3 1067 0.000004512 - 1.450912607
91 RY*(18)N3 1068 0.000000420 - 4.857634143
92 RY*(19)N3 1069 0.000008318 - 1.170537176
93 RY*(20)N3 1070 0.000000783 - 4.838775623
94 RY*(21)N3 1071 0.000002279 - 4.217441166
95 RY*(22)N3 1072 0.000001992 - 4.705087233
96 RY*(1)H4 1073 0.001054496 - 0.942414113
97 RY*(2)H4 1074 0.000485758 - 2.036230625
98 RY*(3)H4 1075 0.000185149 - 2.068133584
99 RY*(4)H4 1076 0.000097883 - 2.213977798
100 RY*(5)H4 1077 0.000025171 - 2.592763326
101 RY*(1)C5 1078 0.006515108 - 1.336208804
102 RY*(2)C5 1079 0.002393124 - 1.055673947
103 RY*(3)C5 1080 0.001276757 - 0.520718155
104 RY*(4)C5 1081 0.001012798 - 1.662368143
105 RY*(5)C5 1082 0.000505010 - 1.415965419
106 RY*(6)C5 1083 0.000407921 - 2.565084298
107 RY*(7)C5 1084 0.000355092 - 1.840292128
108 RY*(8)C5 1085 0.000180142 - 1.823748638
109 RY*(9)C5 1086 0.000125949 - 1.251926325
110 RY*(10)C5 1087 0.000064034 - 2.042490509
111 RY*(11)C5 1088 0.000060555 - 1.865178328
112 RY*(12)C5 1089 0.000044179 - 2.224920622
113 RY*(13)C5 1090 0.000035870 - 3.660545482
114 RY*(14)C5 1091 0.000009956 - 2.637832460
115 RY*(15)C5 1092 0.000003839 - 3.087215523
116 RY*(16)C5 1093 0.000004331 - 0.623719078
117 RY*(17)C5 1094 0.000002207 - 2.822782459
118 RY*(18)C5 1095 0.000000701 - 3.219634119
119 RY*(19)C5 1096 0.000002358 - 19.190429735
120 RY*(20)C5 1097 0.000001449 - 2.522535979
121 RY*(21)C5 1098 0.000009102 - 1.699859395
122 RY*(22)C5 1099 0.000002491 - 3.425526097
123 RY*(1)C6 1100 0.006730147 - 1.257690426
124 RY*(2)C6 1101 0.002254977 - 1.308911095
125 RY*(3)C6 1102 0.000954436 - 0.435965145
126 RY*(4)C6 1103 0.000779589 - 1.672728098
127 RY*(5)C6 1104 0.000557999 - 1.730280193
128 RY*(6)C6 1105 0.000374644 - 3.080599194
129 RY*(7)C6 1106 0.000204703 - 2.145564045
130 RY*(8)C6 1107 0.000112355 - 1.889918328
131 RY*(9)C6 1108 0.000088409 - 1.539384966
132 RY*(10)C6 1109 0.000052642 - 2.191622199
133 RY*(11)C6 1110 0.000038614 - 2.737369798
134 RY*(12)C6 1111 0.000017762 - 1.394230130
135 RY*(13)C6 1112 0.000018650 - 3.162612251
136 RY*(14)C6 1113 0.000004240 - 2.782951553
137 RY*(15)C6 1114 0.000000971 - 20.136207378
138 RY*(16)C6 1115 0.000010275 - 1.823211622
139 RY*(17)C6 1116 0.000000514 - 1.894660879
140 RY*(18)C6 1117 0.000000298 - 2.653646852
141 RY*(19)C6 1118 0.000000770 - 0.544327568
142 RY*(20)C6 1119 0.000000547 - 2.763016737
143 RY*(21)C6 1120 0.000002989 - 1.540291176
144 RY*(22)C6 1121 0.000001246 - 3.262009627
145 RY*(1)C7 1122 0.006375073 - 1.282335918
146 RY*(2)C7 1123 0.002200443 - 1.333956282
147 RY*(3)C7 1124 0.001008556 - 0.463830336
148 RY*(4)C7 1125 0.000753380 - 1.685563813
149 RY*(5)C7 1126 0.000688902 - 1.373924318
150 RY*(6)C7 1127 0.000356476 - 3.089414524
151 RY*(7)C7 1128 0.000174179 - 1.953097129
152 RY*(8)C7 1129 0.000128930 - 1.405778113
153 RY*(9)C7 1130 0.000064439 - 2.523083908
154 RY*(10)C7 1131 0.000052564 - 2.949495543
155 RY*(11)C7 1132 0.000023226 - 2.772341816
156 RY*(12)C7 1133 0.000000301 - 2.801186036
157 RY*(13)C7 1134 0.000001823 - 19.603904938
158 RY*(14)C7 1135 0.000001685 - 2.185758304
159 RY*(15)C7 1136 0.000001554 - 1.373380835
160 RY*(16)C7 1137 0.000000582 - 2.925400927
161 RY*(17)C7 1138 0.000004918 - 2.900898298
162 RY*(18)C7 1139 0.000003328 - 1.408555015
163 RY*(19)C7 1140 0.000006619 - 1.164977825
164 RY*(20)C7 1141 0.000007309 - 2.971274611
165 RY*(21)C7 1142 0.000000955 - 0.438179492
166 RY*(22)C7 1143 0.000004982 - 3.361093254
167 RY*(1)C8 1144 0.006651463 - 1.259197717
168 RY*(2)C8 1145 0.002244052 - 1.327095186
169 RY*(3)C8 1146 0.000890060 - 0.448894784
170 RY*(4)C8 1147 0.000758106 - 1.681243090
171 RY*(5)C8 1148 0.000583133 - 1.684769044
172 RY*(6)C8 1149 0.000380142 - 2.904907544
173 RY*(7)C8 1150 0.000216834 - 2.034217893
174 RY*(8)C8 1151 0.000115864 - 1.947033726
175 RY*(9)C8 1152 0.000090538 - 1.310625515
176 RY*(10)C8 1153 0.000049907 - 2.518925854
177 RY*(11)C8 1154 0.000054743 - 1.546368501
178 RY*(12)C8 1155 0.000035078 - 2.848841799
179 RY*(13)C8 1156 0.000020580 - 2.628088466
180 RY*(14)C8 1157 0.000004605 - 2.513843921
181 RY*(15)C8 1158 0.000003990 - 2.645995071
182 RY*(16)C8 1159 0.000000471 - 19.627926779
183 RY*(17)C8 1160 0.000001284 - 1.554641757
184 RY*(18)C8 1161 0.000000321 - 2.816746942
185 RY*(19)C8 1162 0.000000596 - 1.450390489
186 RY*(20)C8 1163 0.000001030 - 2.577014882
187 RY*(21)C8 1164 0.000001044 - 1.288627237
188 RY*(22)C8 1165 0.000000807 - 3.359330976
189 RY*(1)C9 1166 0.006647820 - 1.305070859
190 RY*(2)C9 1167 0.002793411 - 1.018005695
191 RY*(3)C9 1168 0.001403922 - 0.627800393
192 RY*(4)C9 1169 0.001044357 - 1.556579391
193 RY*(5)C9 1170 0.000523378 - 1.660658650
194 RY*(6)C9 1171 0.000367201 - 2.833547873
195 RY*(7)C9 1172 0.000265291 - 1.699779515
196 RY*(8)C9 1173 0.000193642 - 1.603317801
197 RY*(9)C9 1174 0.000139632 - 1.371678420
198 RY*(10)C9 1175 0.000090184 - 1.693256022
199 RY*(11)C9 1176 0.000054818 - 1.630062485
200 RY*(12)C9 1177 0.000034298 - 3.325953075
201 RY*(13)C9 1178 0.000037983 - 3.060485029
202 RY*(14)C9 1179 0.000003664 - 2.959883408
203 RY*(15)C9 1180 0.000009795 - 3.087456240
204 RY*(16)C9 1181 0.000004708 - 1.170762217
205 RY*(17)C9 1182 0.000002606 - 20.044747035
206 RY*(18)C9 1183 0.000001011 - 2.998149478
207 RY*(19)C9 1184 0.000000941 - 1.148503589
208 RY*(20)C9 1185 0.000002007 - 2.716828259
209 RY*(21)C9 1186 0.000003838 - 1.663239005
210 RY*(22)C9 1187 0.000002955 - 3.391527185
211 RY*(1)H10 1188 0.000984198 - 1.350534185
212 RY*(2)H10 1189 0.000197009 - 1.961462319
213 RY*(3)H10 1190 0.000152668 - 2.066191546
214 RY*(4)H10 1191 0.000045019 - 2.551702452
215 RY*(5)H10 1192 0.000046700 - 2.608935528
216 RY*(1)H11 1193 0.000575398 - 1.136643085
217 RY*(2)H11 1194 0.000190268 - 1.919822466
218 RY*(3)H11 1195 0.000166191 - 2.162488265
219 RY*(4)H11 1196 0.000041688 - 2.625010923
220 RY*(5)H11 1197 0.000049086 - 2.583842154
221 RY*(1)H12 1198 0.000428900 - 1.176137726
222 RY*(2)H12 1199 0.000193474 - 1.919133204
223 RY*(3)H12 1200 0.000162797 - 2.141051391
224 RY*(4)H12 1201 0.000048424 - 2.549035184
225 RY*(5)H12 1202 0.000031873 - 2.622665148
226 RY*(1)H13 1203 0.000574286 - 1.126280414
227 RY*(2)H13 1204 0.000193000 - 1.919640276
228 RY*(3)H13 1205 0.000165163 - 2.164791200
229 RY*(4)H13 1206 0.000043612 - 2.621229339
230 RY*(5)H13 1207 0.000046878 - 2.590325799
231 RY*(1)H14 1208 0.000917057 - 1.286479200
232 RY*(2)H14 1209 0.000185626 - 1.950202461
233 RY*(3)H14 1210 0.000152565 - 2.128994711
234 RY*(4)H14 1211 0.000046567 - 2.568146974
235 RY*(5)H14 1212 0.000041493 - 2.584211145
236 RY*(1)H15 1213 0.001541049 - 0.746209755
237 RY*(2)H15 1214 0.000132608 - 2.096379057
238 RY*(3)H15 1215 0.000126308 - 2.301285753
239 RY*(4)H15 1216 0.000070127 - 2.165918150
240 RY*(5)H15 1217 0.000043172 - 2.849362734
241 RY*(1)H16 1218 0.001219812 - 0.732642441
242 RY*(2)H16 1219 0.000153361 - 2.101427049
243 RY*(3)H16 1220 0.000093045 - 2.257477075
244 RY*(4)H16 1221 0.000070912 - 2.198522557
245 RY*(5)H16 1222 0.000035635 - 2.894076157
246 RY*(1)H17 1223 0.000792572 - 0.955557055
247 RY*(2)H17 1224 0.000391286 - 1.950972271
248 RY*(3)H17 1225 0.000208151 - 2.114248902
249 RY*(4)H17 1226 0.000079410 - 2.186623375
250 RY*(5)H17 1227 0.000012810 - 2.586149456
251 BD*(1)C1-C2 0.025014048 - 0.418101100
252 BD*(1)C1-C5 0.023524331 - 0.574797682
253 BD*(2)C1-C5 0.337495111 - 0.035288771
254 BD*(1)C1-C9 0.025412278 - 0.570253650
255 BD*(1)C2-N3 0.014130415 - 0.332534309
256 BD*(1)C2-H15 0.026892400 - 0.386370328
257 BD*(1)C2-H16 0.017770673 - 0.388048081
258 BD*(1)N3-H4 0.007981662 - 0.433532835
259 BD*(1)N3-H17 0.005762213 - 0.436238016
260 BD*(1)C5-C6 0.015754034 - 0.568909848
261 BD*(1)C5-H14 0.014982688 - 0.437582672
262 BD*(1)C6-C7 0.016290587 - 0.573581044
263 BD*(2)C6-C7 0.329227669 - 0.028235410
264 BD*(1)C6-H13 0.013827677 - 0.438145558
265 BD*(1)C7-C8 0.016481632 - 0.568497223
266 BD*(1)C7-H12 0.013949039 - 0.439929509
267 BD*(1)C8-C9 0.015345533 - 0.575338423
268 BD*(2)C8-C9 0.318406975 - 0.030440454
269 BD*(1)C8-H11 0.013955723 - 0.438187479
270 BD*(1)C9-H10 0.014655497 - 0.439703278

Quote

WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C.