WebMO Job Summary

262126: C7H6O benzadehyde, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C7H6O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -345.678048436 Hartree
Dipole Moment 3.5409 Debye
Server class (263071)
CPU time 259.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.2726627 0.17587709628
b 1.5653936 0.05221590998
c 1.2070378 0.04026244716

Partial Charges

Atom Symbol Charge
1 C -0.114316  
2 C -0.030606  
3 C -0.149040  
4 C -0.485826  
5 C 0.725878  
6 C -0.155971  
7 H 0.122927  
8 C 0.038656  
9 O -0.402822  
10 H 0.080479  
11 H 0.093646  
12 H 0.091203  
13 H 0.092830  
14 H 0.092960  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.12589
2 - 2 - -10.26502
3 - 2 - -10.20017
4 - 2 - -10.19881
5 - 2 - -10.19716
6 - 2 - -10.19508
7 - 2 - -10.1945
8 - 2 - -10.19374
9 - 2 - -1.05555
10 - 2 - -0.88266
11 - 2 - -0.7846
12 - 2 - -0.77154
13 - 2 - -0.66458
14 - 2 - -0.63083
15 - 2 - -0.5861
16 - 2 - -0.53639
17 - 2 - -0.49667
18 - 2 - -0.47521
19 - 2 - -0.45377
20 - 2 - -0.44547
21 - 2 - -0.43987
22 - 2 - -0.4197
23 - 2 - -0.38099
24 - 2 - -0.37839
25 - 2 - -0.36657
26 - 2 - -0.2802
27 - 2 - -0.27719
28 - 2 - -0.26893
29 - 0 - -0.07915
30 - 0 - -0.03402
31 - 0 - -0.0035
32 - 0 - 0.01185
33 - 0 - 0.01377
34 - 0 - 0.02278
35 - 0 - 0.03652
36 - 0 - 0.04143
37 - 0 - 0.04841
38 - 0 - 0.0549
39 - 0 - 0.07147
40 - 0 - 0.07451
41 - 0 - 0.07579
42 - 0 - 0.08269
43 - 0 - 0.1033
44 - 0 - 0.119
45 - 0 - 0.12671
46 - 0 - 0.13053
47 - 0 - 0.13097
48 - 0 - 0.13567
49 - 0 - 0.13785
50 - 0 - 0.1499
51 - 0 - 0.15311
52 - 0 - 0.16032
53 - 0 - 0.1772
54 - 0 - 0.18009
55 - 0 - 0.18847
56 - 0 - 0.18915
57 - 0 - 0.19565
58 - 0 - 0.20276
59 - 0 - 0.20863
60 - 0 - 0.22054
61 - 0 - 0.22345
62 - 0 - 0.22691
63 - 0 - 0.23067
64 - 0 - 0.25038
65 - 0 - 0.25951
66 - 0 - 0.2648
67 - 0 - 0.27108
68 - 0 - 0.28041
69 - 0 - 0.29424
70 - 0 - 0.30269
71 - 0 - 0.3067
72 - 0 - 0.32219
73 - 0 - 0.33067
74 - 0 - 0.34711
75 - 0 - 0.39207
76 - 0 - 0.41864
77 - 0 - 0.4424
78 - 0 - 0.44981
79 - 0 - 0.48147
80 - 0 - 0.48345
81 - 0 - 0.5028
82 - 0 - 0.50621
83 - 0 - 0.5113
84 - 0 - 0.51566
85 - 0 - 0.51769
86 - 0 - 0.52107
87 - 0 - 0.52595
88 - 0 - 0.55615
89 - 0 - 0.57588
90 - 0 - 0.5848
91 - 0 - 0.60381
92 - 0 - 0.60964
93 - 0 - 0.62601
94 - 0 - 0.62658
95 - 0 - 0.63088
96 - 0 - 0.6419
97 - 0 - 0.66372
98 - 0 - 0.66968
99 - 0 - 0.68259
100 - 0 - 0.69148
101 - 0 - 0.71382
102 - 0 - 0.71943
103 - 0 - 0.74643
104 - 0 - 0.75815
105 - 0 - 0.76455
106 - 0 - 0.76603
107 - 0 - 0.78533
108 - 0 - 0.79205
109 - 0 - 0.79907
110 - 0 - 0.80893
111 - 0 - 0.82078
112 - 0 - 0.82504
113 - 0 - 0.82727
114 - 0 - 0.86976
115 - 0 - 0.89971
116 - 0 - 0.90849
117 - 0 - 0.94401
118 - 0 - 0.99896
119 - 0 - 1.0217
120 - 0 - 1.02359
121 - 0 - 1.05073
122 - 0 - 1.07501
123 - 0 - 1.115
124 - 0 - 1.12537
125 - 0 - 1.14071
126 - 0 - 1.16537
127 - 0 - 1.17162
128 - 0 - 1.20798
129 - 0 - 1.22194
130 - 0 - 1.24117
131 - 0 - 1.25342
132 - 0 - 1.2603
133 - 0 - 1.29984
134 - 0 - 1.30632
135 - 0 - 1.31472
136 - 0 - 1.31552
137 - 0 - 1.32601
138 - 0 - 1.36544
139 - 0 - 1.43627
140 - 0 - 1.44834
141 - 0 - 1.4746
142 - 0 - 1.48982
143 - 0 - 1.52833
144 - 0 - 1.5297
145 - 0 - 1.54946
146 - 0 - 1.58718
147 - 0 - 1.60325
148 - 0 - 1.62125
149 - 0 - 1.65109
150 - 0 - 1.6649
151 - 0 - 1.71552
152 - 0 - 1.74621
153 - 0 - 1.76444
154 - 0 - 1.78367
155 - 0 - 1.85562
156 - 0 - 1.90391
157 - 0 - 1.92968
158 - 0 - 1.95891
159 - 0 - 2.05743
160 - 0 - 2.0623
161 - 0 - 2.12384
162 - 0 - 2.16034
163 - 0 - 2.21588
164 - 0 - 2.31271
165 - 0 - 2.31652
166 - 0 - 2.35106
167 - 0 - 2.47834
168 - 0 - 2.52523
169 - 0 - 2.584
170 - 0 - 2.61998
171 - 0 - 2.64103
172 - 0 - 2.65568
173 - 0 - 2.68372
174 - 0 - 2.71625
175 - 0 - 2.717
176 - 0 - 2.72562
177 - 0 - 2.74176
178 - 0 - 2.75407
179 - 0 - 2.81955
180 - 0 - 2.82352
181 - 0 - 2.83008
182 - 0 - 2.86313
183 - 0 - 2.8712
184 - 0 - 2.8948
185 - 0 - 2.96198
186 - 0 - 3.06454
187 - 0 - 3.06545
188 - 0 - 3.09271
189 - 0 - 3.10338
190 - 0 - 3.11251
191 - 0 - 3.13155
192 - 0 - 3.14919
193 - 0 - 3.24722
194 - 0 - 3.26027
195 - 0 - 3.26909
196 - 0 - 3.2745
197 - 0 - 3.28684
198 - 0 - 3.30716
199 - 0 - 3.31197
200 - 0 - 3.35214
201 - 0 - 3.3742
202 - 0 - 3.4067
203 - 0 - 3.42274
204 - 0 - 3.44652
205 - 0 - 3.45228
206 - 0 - 3.46701
207 - 0 - 3.53106
208 - 0 - 3.54828
209 - 0 - 3.55896
210 - 0 - 3.5671
211 - 0 - 3.57372
212 - 0 - 3.60318
213 - 0 - 3.60498
214 - 0 - 3.61067
215 - 0 - 3.67149
216 - 0 - 3.70935
217 - 0 - 3.72949
218 - 0 - 3.74941
219 - 0 - 3.75335
220 - 0 - 3.82385
221 - 0 - 3.85293
222 - 0 - 3.88998
223 - 0 - 3.89545
224 - 0 - 3.91736
225 - 0 - 3.9348
226 - 0 - 3.95668
227 - 0 - 4.01898
228 - 0 - 4.05837
229 - 0 - 4.10249
230 - 0 - 4.18304
231 - 0 - 4.51806
232 - 0 - 4.56083
233 - 0 - 4.64918
234 - 0 - 4.80389
235 - 0 - 4.89502
236 - 0 - 5.03521
237 - 0 - 5.23058
238 - 0 - 5.28672
239 - 0 - 6.04064
240 - 0 - 6.78828
241 - 0 - 6.85463
242 - 0 - 7.00952
243 - 0 - 7.21335
244 - 0 - 7.24566
245 - 0 - 23.66182
246 - 0 - 23.94113
247 - 0 - 23.99101
248 - 0 - 24.03922
249 - 0 - 24.0995
250 - 0 - 24.12551
251 - 0 - 24.16227
252 - 0 - 49.98841
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.20194  
2 C -0.17121  
3 C -0.20764  
4 C -0.16178  
5 C -0.17001  
6 C -0.14842  
7 H 0.22748  
8 C 0.42936  
9 O -0.53787  
10 H 0.10560  
11 H 0.20815  
12 H 0.20986  
13 H 0.20835  
14 H 0.21007  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999153937 - -10.047374145
2 C1 Val(2S) 0.953004784 - -0.184272831
3 C1 Ryd(3S) 0.001250014 - 1.247650833
4 C1 Ryd(4S) 0.000099955 - 1.459017354
5 C1 Ryd(5S) 0.000005326 - 20.693807803
6 C1 Val(2p) 1.123634228 - -0.071146154
7 C1 Ryd(4p) 0.005799368 - 0.965868605
8 C1 Ryd(3p) 0.000291983 - 0.386102311
9 C1 Ryd(5p) 0.000120242 - 3.435371950
10 C1 Val(2p) 1.114132587 - -0.068711435
11 C1 Ryd(4p) 0.005474439 - 0.960422548
12 C1 Ryd(3p) 0.000329514 - 0.417275316
13 C1 Ryd(5p) 0.000153245 - 3.425568057
14 C1 Val(2p) 0.992333283 - -0.126202601
15 C1 Ryd(4p) 0.000950934 - 0.502051159
16 C1 Ryd(3p) 0.000293332 - 0.315374806
17 C1 Ryd(5p) 0.000023673 - 2.725657730
18 C1 Ryd(3d) 0.000713754 - 2.264727758
19 C1 Ryd(4d) 0.000875642 - 3.554702813
20 C1 Ryd(3d) 0.000269440 - 1.411625505
21 C1 Ryd(4d) 0.000066396 - 2.929694682
22 C1 Ryd(3d) 0.000276365 - 1.426265153
23 C1 Ryd(4d) 0.000078558 - 2.946243462
24 C1 Ryd(3d) 0.000812140 - 2.098236560
25 C1 Ryd(4d) 0.000381766 - 3.485565372
26 C1 Ryd(3d) 0.001327251 - 1.853638407
27 C1 Ryd(4d) 0.000091228 - 3.225602791
28 C2 Cor(1S) 1.999155515 - -10.052232776
29 C2 Val(2S) 0.955933783 - -0.189143930
30 C2 Ryd(3S) 0.001203918 - 0.996041907
31 C2 Ryd(4S) 0.000103579 - 1.560640862
32 C2 Ryd(5S) 0.000007466 - 20.986290830
33 C2 Val(2p) 1.066324487 - -0.068031136
34 C2 Ryd(4p) 0.004448400 - 0.786441770
35 C2 Ryd(3p) 0.000473883 - 0.472018684
36 C2 Ryd(5p) 0.000191070 - 3.432008363
37 C2 Val(2p) 1.167030113 - -0.073520002
38 C2 Ryd(4p) 0.006880344 - 1.042141600
39 C2 Ryd(3p) 0.000242896 - 0.387177256
40 C2 Ryd(5p) 0.000055246 - 3.453861539
41 C2 Val(2p) 0.962969941 - -0.127872667
42 C2 Ryd(4p) 0.000936459 - 0.499179773
43 C2 Ryd(3p) 0.000275972 - 0.308118948
44 C2 Ryd(5p) 0.000018042 - 2.723805597
45 C2 Ryd(3d) 0.000799398 - 2.082322413
46 C2 Ryd(4d) 0.000464293 - 3.465714988
47 C2 Ryd(3d) 0.000196701 - 1.471343347
48 C2 Ryd(4d) 0.000122309 - 2.971308616
49 C2 Ryd(3d) 0.000347347 - 1.372929806
50 C2 Ryd(4d) 0.000043770 - 2.872554347
51 C2 Ryd(3d) 0.000807242 - 2.220455462
52 C2 Ryd(4d) 0.000769244 - 3.522634496
53 C2 Ryd(3d) 0.001317131 - 1.836539287
54 C2 Ryd(4d) 0.000087348 - 3.203111325
55 C3 Cor(1S) 1.999151118 - -10.048203473
56 C3 Val(2S) 0.951284529 - -0.184912228
57 C3 Ryd(3S) 0.001328157 - 1.204110803
58 C3 Ryd(4S) 0.000094365 - 1.209183786
59 C3 Ryd(5S) 0.000003979 - 21.003238016
60 C3 Val(2p) 1.165218967 - -0.075328939
61 C3 Ryd(4p) 0.006963721 - 1.081461479
62 C3 Ryd(3p) 0.000238783 - 0.323235748
63 C3 Ryd(5p) 0.000074269 - 3.429125727
64 C3 Val(2p) 1.073324930 - -0.069981879
65 C3 Ryd(4p) 0.004705094 - 0.824323660
66 C3 Ryd(3p) 0.000352625 - 0.483947268
67 C3 Ryd(5p) 0.000191667 - 3.392428701
68 C3 Val(2p) 0.998487076 - -0.127886159
69 C3 Ryd(4p) 0.001067603 - 0.498745722
70 C3 Ryd(3p) 0.000287874 - 0.302740076
71 C3 Ryd(5p) 0.000020300 - 2.732159204
72 C3 Ryd(3d) 0.000761383 - 2.136572381
73 C3 Ryd(4d) 0.000527564 - 3.488282820
74 C3 Ryd(3d) 0.000332810 - 1.387462894
75 C3 Ryd(4d) 0.000042778 - 2.876181196
76 C3 Ryd(3d) 0.000143354 - 1.472882180
77 C3 Ryd(4d) 0.000139817 - 2.960775609
78 C3 Ryd(3d) 0.000740079 - 2.199742618
79 C3 Ryd(4d) 0.000717032 - 3.511396883
80 C3 Ryd(3d) 0.001347610 - 1.853370635
81 C3 Ryd(4d) 0.000097382 - 3.204738145
82 C4 Cor(1S) 1.999074152 - -10.050627853
83 C4 Val(2S) 0.943276586 - -0.180669705
84 C4 Ryd(4S) 0.001083383 - 1.097240280
85 C4 Ryd(3S) 0.000091824 - 0.676053748
86 C4 Ryd(5S) 0.000017366 - 21.747121152
87 C4 Val(2p) 1.118132063 - -0.069789818
88 C4 Ryd(4p) 0.004996570 - 0.920929893
89 C4 Ryd(3p) 0.000405252 - 0.537031229
90 C4 Ryd(5p) 0.000140525 - 3.454828458
91 C4 Val(2p) 1.117091951 - -0.074918014
92 C4 Ryd(4p) 0.005558693 - 1.002543997
93 C4 Ryd(3p) 0.000317603 - 0.409223889
94 C4 Ryd(5p) 0.000149533 - 3.516597984
95 C4 Val(2p) 0.965023054 - -0.129658107
96 C4 Ryd(4p) 0.001007087 - 0.489062251
97 C4 Ryd(3p) 0.000440038 - 0.305376494
98 C4 Ryd(5p) 0.000024816 - 2.773523789
99 C4 Ryd(3d) 0.000791344 - 2.241427114
100 C4 Ryd(4d) 0.000854076 - 3.586934360
101 C4 Ryd(3d) 0.000301817 - 1.444734513
102 C4 Ryd(4d) 0.000069539 - 2.919719580
103 C4 Ryd(3d) 0.000296978 - 1.443212208
104 C4 Ryd(4d) 0.000094497 - 2.909708543
105 C4 Ryd(3d) 0.000835461 - 2.098228876
106 C4 Ryd(4d) 0.000315524 - 3.488422652
107 C4 Ryd(3d) 0.001304147 - 1.878421373
108 C4 Ryd(4d) 0.000085918 - 3.236247119
109 C5 Cor(1S) 1.998955452 - -10.052835893
110 C5 Val(2S) 0.917957516 - -0.165056291
111 C5 Ryd(3S) 0.001268913 - 0.961520879
112 C5 Ryd(4S) 0.000086344 - 2.509770363
113 C5 Ryd(5S) 0.000008730 - 20.110647538
114 C5 Val(2p) 1.101441100 - -0.080346431
115 C5 Ryd(4p) 0.005270056 - 1.228190933
116 C5 Ryd(3p) 0.000240261 - 0.508649345
117 C5 Ryd(5p) 0.000156717 - 3.530230295
118 C5 Val(2p) 1.092322804 - -0.088430466
119 C5 Ryd(4p) 0.006037645 - 1.403638593
120 C5 Ryd(3p) 0.000108596 - 0.570681242
121 C5 Ryd(5p) 0.000134349 - 3.434708489
122 C5 Val(2p) 1.039855739 - -0.125939959
123 C5 Ryd(4p) 0.000764743 - 0.567818169
124 C5 Ryd(3p) 0.000260488 - 0.359965176
125 C5 Ryd(5p) 0.000020358 - 2.739865680
126 C5 Ryd(3d) 0.000668731 - 1.948371687
127 C5 Ryd(4d) 0.000764580 - 3.734822669
128 C5 Ryd(3d) 0.000251357 - 1.153037329
129 C5 Ryd(4d) 0.000192034 - 3.293180342
130 C5 Ryd(3d) 0.000209078 - 1.094316291
131 C5 Ryd(4d) 0.000176046 - 3.283145772
132 C5 Ryd(3d) 0.000924965 - 2.134297074
133 C5 Ryd(4d) 0.000832018 - 3.698728582
134 C5 Ryd(3d) 0.001054100 - 1.636587179
135 C5 Ryd(4d) 0.000045029 - 3.472980159
136 C6 Cor(1S) 1.999057052 - -10.044466120
137 C6 Val(2S) 0.946469606 - -0.173885525
138 C6 Ryd(4S) 0.001371581 - 1.072061937
139 C6 Ryd(3S) 0.000079615 - 0.784380708
140 C6 Ryd(5S) 0.000015101 - 21.763903699
141 C6 Val(2p) 1.170656200 - -0.068654665
142 C6 Ryd(4p) 0.006346233 - 1.076048937
143 C6 Ryd(3p) 0.000375207 - 0.415986778
144 C6 Ryd(5p) 0.000074402 - 3.468485748
145 C6 Val(2p) 1.073014375 - -0.062602580
146 C6 Ryd(4p) 0.004978347 - 0.961224227
147 C6 Ryd(3p) 0.000422650 - 0.539446286
148 C6 Ryd(5p) 0.000214096 - 3.467161191
149 C6 Val(2p) 0.939121825 - -0.121460482
150 C6 Ryd(4p) 0.000761299 - 0.516919569
151 C6 Ryd(3p) 0.000410276 - 0.301557384
152 C6 Ryd(5p) 0.000013072 - 2.773496631
153 C6 Ryd(3d) 0.000951629 - 2.131145651
154 C6 Ryd(4d) 0.000578874 - 3.554438767
155 C6 Ryd(3d) 0.000403833 - 1.386519863
156 C6 Ryd(4d) 0.000057277 - 2.906857892
157 C6 Ryd(3d) 0.000222952 - 1.455757856
158 C6 Ryd(4d) 0.000134024 - 2.980911848
159 C6 Ryd(3d) 0.000765114 - 2.206474581
160 C6 Ryd(4d) 0.000580056 - 3.572471198
161 C6 Ryd(3d) 0.001274101 - 1.874842037
162 C6 Ryd(4d) 0.000066980 - 3.260372059
163 H7 Val(1S) 0.770457856 - 0.051089487
164 H7 Ryd(2S) 0.001216416 - 1.297017059
165 H7 Ryd(3S) 0.000153807 - 1.705081428
166 H7 Ryd(2p) 0.000385492 - 2.872761235
167 H7 Ryd(2p) 0.000117712 - 2.622348975
168 H7 Ryd(2p) 0.000190147 - 1.925108591
169 C8 Cor(1S) 1.999362293 - -10.140394581
170 C8 Val(2S) 0.911656243 - -0.197910742
171 C8 Ryd(3S) 0.008924647 - 0.843305495
172 C8 Ryd(4S) 0.000134203 - 1.407357553
173 C8 Ryd(5S) 0.000033077 - 21.606375671
174 C8 Val(2p) 0.902950133 - -0.042705889
175 C8 Ryd(4p) 0.012137931 - 1.326060017
176 C8 Ryd(3p) 0.000381373 - 0.818162025
177 C8 Ryd(5p) 0.000173296 - 2.410215687
178 C8 Val(2p) 0.999160877 - -0.053808310
179 C8 Ryd(4p) 0.004920201 - 1.163805992
180 C8 Ryd(3p) 0.000456869 - 0.646806426
181 C8 Ryd(5p) 0.000172513 - 2.093781242
182 C8 Val(2p) 0.723696894 - -0.129253806
183 C8 Ryd(4p) 0.000704658 - 0.731098414
184 C8 Ryd(3p) 0.000663477 - 0.484946592
185 C8 Ryd(5p) 0.000076961 - 2.225805265
186 C8 Ryd(4d) 0.001456587 - 3.512969734
187 C8 Ryd(3d) 0.000074367 - 3.024574758
188 C8 Ryd(4d) 0.000773207 - 2.885639912
189 C8 Ryd(3d) 0.000044398 - 2.071844270
190 C8 Ryd(4d) 0.000538101 - 2.699953557
191 C8 Ryd(3d) 0.000132325 - 2.046657208
192 C8 Ryd(4d) 0.001561188 - 3.387386711
193 C8 Ryd(3d) 0.000053040 - 2.878346240
194 C8 Ryd(4d) 0.000272320 - 2.976463589
195 C8 Ryd(3d) 0.000128185 - 2.657976747
196 O9 Cor(1S) 1.999765802 - -18.866224897
197 O9 Val(2S) 1.701197203 - -0.899372470
198 O9 Ryd(3S) 0.001767089 - 1.161024175
199 O9 Ryd(4S) 0.000224101 - 1.457531742
200 O9 Ryd(5S) 0.000000317 - 49.539222584
201 O9 Val(2p) 1.624756778 - -0.304242304
202 O9 Ryd(3p) 0.000979201 - 0.666980367
203 O9 Ryd(4p) 0.000161045 - 1.362214547
204 O9 Ryd(5p) 0.000077203 - 5.109829996
205 O9 Val(2p) 1.828853092 - -0.279561985
206 O9 Ryd(3p) 0.004098931 - 0.773075148
207 O9 Ryd(4p) 0.000042873 - 1.172385194
208 O9 Ryd(5p) 0.000020379 - 4.965624056
209 O9 Val(2p) 1.356727450 - -0.258438555
210 O9 Ryd(3p) 0.000718595 - 0.518535272
211 O9 Ryd(4p) 0.000010320 - 1.089436555
212 O9 Ryd(5p) 0.000014444 - 4.761305207
213 O9 Ryd(3d) 0.005582480 - 1.951322950
214 O9 Ryd(4d) 0.000048308 - 6.986558399
215 O9 Ryd(3d) 0.004163576 - 1.572678228
216 O9 Ryd(4d) 0.000025202 - 6.823927223
217 O9 Ryd(3d) 0.000811941 - 1.502412176
218 O9 Ryd(4d) 0.000000853 - 6.733213537
219 O9 Ryd(3d) 0.005669908 - 1.861566821
220 O9 Ryd(4d) 0.000072889 - 6.964240689
221 O9 Ryd(3d) 0.002070260 - 1.726640611
222 O9 Ryd(4d) 0.000007078 - 6.850909014
223 H10 Val(1S) 0.891004294 - -0.031310853
224 H10 Ryd(2S) 0.002419005 - 0.516323110
225 H10 Ryd(3S) 0.000126733 - 2.167186454
226 H10 Ryd(2p) 0.000365881 - 2.601446490
227 H10 Ryd(2p) 0.000413411 - 2.357546918
228 H10 Ryd(2p) 0.000072315 - 1.696225577
229 H11 Val(1S) 0.789970422 - 0.028235233
230 H11 Ryd(2S) 0.001029369 - 1.374820025
231 H11 Ryd(3S) 0.000165512 - 1.617536674
232 H11 Ryd(2p) 0.000274492 - 2.753562611
233 H11 Ryd(2p) 0.000204334 - 2.706188044
234 H11 Ryd(2p) 0.000202692 - 1.907180486
235 H12 Val(1S) 0.788738876 - 0.032405436
236 H12 Ryd(2S) 0.000590728 - 1.059667185
237 H12 Ryd(3S) 0.000149774 - 1.965956580
238 H12 Ryd(2p) 0.000375198 - 2.840716961
239 H12 Ryd(2p) 0.000083850 - 2.574644420
240 H12 Ryd(2p) 0.000202983 - 1.902983437
241 H13 Val(1S) 0.790433407 - 0.032349904
242 H13 Ryd(2S) 0.000415271 - 1.007126292
243 H13 Ryd(3S) 0.000147976 - 2.024692350
244 H13 Ryd(2p) 0.000066627 - 2.549701956
245 H13 Ryd(2p) 0.000397195 - 2.857250406
246 H13 Ryd(2p) 0.000192778 - 1.898110627
247 H14 Val(1S) 0.788551057 - 0.035260510
248 H14 Ryd(2S) 0.000566713 - 1.067355590
249 H14 Ryd(3S) 0.000152273 - 1.971130322
250 H14 Ryd(2p) 0.000253965 - 2.725555026
251 H14 Ryd(2p) 0.000206971 - 2.699232953
252 H14 Ryd(2p) 0.000200321 - 1.904288331

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(35.49%)p1.81(64.40%)d0.00(0.11%) 0.997876779 - -0.082315576
2 BD(1)C2(C1) 2s(35.69%)p1.80(64.19%)d0.00(0.11%) 0.998159978 - -0.082859814
3 BD(1)C1(C6) 1s(35.88%)p1.78(64.01%)d0.00(0.11%) 0.995103518 - -0.075970011
4 BD(1)C6(C1) 6s(36.04%)p1.77(63.85%)d0.00(0.11%) 0.998735841 - -0.075774730
5 BD(2)C1(C6) 1s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.993207122 - -0.127108959
6 BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.939840083 - -0.121670133
7 BD(1)C1(H14) 1s(28.52%)p2.50(71.44%)d0.00(0.04%) 1.205131208 - -0.147589232
8 BD(1)H14(C1) 14s(99.96%)p0.00(0.04%) 0.788908224 - 0.037379449
9 BD(1)C2(C3) 2s(35.81%)p1.79(64.08%)d0.00(0.11%) 0.995804217 - -0.080918514
10 BD(1)C3(C2) 3s(35.66%)p1.80(64.23%)d0.00(0.11%) 0.999714370 - -0.082514314
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.963767534 - -0.128518535
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.999325001 - -0.128696176
13 BD(1)C2(H13) 2s(28.37%)p2.52(71.58%)d0.00(0.05%) 1.202585721 - -0.148741110
14 BD(1)H13(C2) 13s(99.96%)p0.00(0.04%) 0.790793497 - 0.034319393
15 BD(1)C3(C4) 3s(35.64%)p1.80(64.24%)d0.00(0.11%) 0.992750009 - -0.079395631
16 BD(1)C4(C3) 4s(36.02%)p1.77(63.88%)d0.00(0.11%) 1.001248672 - -0.084159702
17 BD(1)C3(H12) 3s(28.59%)p2.50(71.37%)d0.00(0.04%) 1.204869461 - -0.149948266
18 BD(1)H12(C3) 12s(99.96%)p0.00(0.04%) 0.789097000 - 0.034518636
19 BD(1)C4(C5) 4s(35.46%)p1.82(64.43%)d0.00(0.11%) 0.979337783 - -0.071333412
20 BD(1)C5(C4) 5s(34.74%)p1.88(65.19%)d0.00(0.08%) 1.018227788 - -0.090576962
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.965866649 - -0.130158920
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.040227953 - -0.126172269
23 BD(1)C4(H11) 4s(28.39%)p2.52(71.57%)d0.00(0.05%) 1.203890542 - -0.152344717
24 BD(1)H11(C4) 11s(99.96%)p0.00(0.04%) 0.790339482 - 0.031126199
25 BD(1)C5(C6) 5s(34.92%)p1.86(65.01%)d0.00(0.07%) 1.022966400 - -0.091901939
26 BD(1)C6(C5) 6s(34.85%)p1.87(65.04%)d0.00(0.11%) 0.975233639 - -0.064765671
27 BD(1)C5(C8) 5s(30.24%)p2.30(69.70%)d0.00(0.06%) 1.073322612 - -0.140309585
28 BD(1)C8(C5) 8s(37.97%)p1.63(61.99%)d0.00(0.05%) 0.968169032 - -0.101621552
29 BD(1)C6(H7) 6s(29.00%)p2.45(70.96%)d0.00(0.04%) 1.222327229 - -0.147370854
30 BD(1)H7(C6) 7s(99.96%)p0.00(0.04%) 0.770819110 - 0.053952332
31 BD(1)C8(O9) 8s(32.31%)p2.09(67.59%)d0.00(0.11%) 0.695079394 - 0.016149618
32 BD(1)O9(C8) 9s(41.63%)p1.39(57.87%)d0.01(0.50%) 1.304392829 - -0.498507351
33 BD(2)C8(O9) 8s(0.00%)p1.00(99.87%)d0.00(0.13%) 0.725356985 - -0.129983592
34 BD(2)O9(C8) 9s(0.00%)p1.00(99.65%)d0.00(0.35%) 1.361775106 - -0.260472692
35 BD(1)C8(H10) 8s(30.05%)p2.33(69.89%)d0.00(0.06%) 1.162299715 - -0.171384302
36 BD(1)H10(C8) 10s(99.94%)p0.00(0.06%) 0.891523442 - -0.025664150
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999156416 - -10.047624329
38 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999157936 - -10.052496665
39 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999153790 - -10.048448258
40 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999076923 - -10.050916432
41 CR(1)C5 s(100.00%) 1.998956449 - -10.052933387
42 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999059632 - -10.044734462
43 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999363186 - -10.140389012
44 CR(1)O9 s(100.00%)p0.00(0.00%) 1.999764465 - -18.867339214
45 LP(1)O9 s(58.37%)p0.71(41.54%)d0.00(0.09%) 1.985069589 - -0.705005816
46 LP(2)O9 s(0.02%)p99.99(99.72%)d11.59(0.26%) 1.880774389 - -0.276483544
47 RY*(1)C1 s(0.16%)p99.99(89.20%)d65.03(10.64%) 0.006391597 - 1.248156904
48 RY*(2)C1 s(0.08%)p99.99(99.52%)d4.75(0.39%) 0.002193443 - 1.344301323
49 RY*(3)C1 s(0.00%)p1.00(77.25%)d0.29(22.75%) 0.000749654 - 0.486664670
50 RY*(4)C1 s(52.91%)p0.18(9.37%)d0.71(37.72%) 0.000735043 - 1.755271421
51 RY*(5)C1 s(3.84%)p11.35(43.58%)d13.70(52.59%) 0.000573127 - 1.777867909
52 RY*(6)C1 s(0.00%)p1.00(0.89%)d99.99(99.11%) 0.000325359 - 2.774302513
53 RY*(7)C1 s(47.56%)p0.28(13.16%)d0.83(39.28%) 0.000197966 - 2.119424683
54 RY*(8)C1 s(24.90%)p0.15(3.66%)d2.87(71.45%) 0.000112792 - 1.687726210
55 RY*(9)C1 s(29.11%)p0.76(22.23%)d1.67(48.66%) 0.000082845 - 1.557285289
56 RY*(10)C1 s(1.60%)p29.85(47.62%)d31.83(50.79%) 0.000043018 - 3.214667745
57 RY*(11)C1 s(2.18%)p26.79(58.38%)d18.10(39.44%) 0.000011381 - 1.443412090
58 RY*(12)C1 s(7.87%)p7.75(60.98%)d3.96(31.15%) 0.000015926 - 3.489819266
59 RY*(13)C1 s(0.00%)p1.00(98.76%)d0.01(1.24%) 0.000000040 - 0.388212179
60 RY*(14)C1 s(6.02%)p9.81(59.05%)d5.80(34.93%) 0.000006189 - 2.267083533
61 RY*(15)C1 s(0.00%)p1.00(20.84%)d3.80(79.16%) 0.000002841 - 1.234681786
62 RY*(16)C1 s(0.00%)p1.00(0.30%)d99.99(99.70%) 0.000000527 - 2.200976649
63 RY*(17)C1 s(95.46%)p0.02(2.29%)d0.02(2.25%) 0.000003296 - 19.980328240
64 RY*(18)C1 s(0.00%)p1.00(2.48%)d39.36(97.52%) 0.000004607 - 2.399789764
65 RY*(19)C1 s(0.29%)p99.99(68.69%)d99.99(31.02%) 0.000009280 - 1.481255810
66 RY*(20)C1 s(0.00%)p1.00(99.51%)d0.00(0.49%) 0.000001831 - 2.773191295
67 RY*(21)C1 s(24.50%)p0.59(14.58%)d2.49(60.92%) 0.000006615 - 2.844902737
68 RY*(22)C1 s(3.64%)p2.16(7.85%)d24.34(88.51%) 0.000000964 - 3.244049903
69 RY*(1)C2 s(1.37%)p65.79(89.94%)d6.36(8.69%) 0.006445166 - 1.237289749
70 RY*(2)C2 s(0.00%)p1.00(99.38%)d0.01(0.62%) 0.002148502 - 1.331188496
71 RY*(3)C2 s(42.54%)p0.06(2.49%)d1.29(54.98%) 0.000815189 - 1.708205230
72 RY*(4)C2 s(0.00%)p1.00(76.42%)d0.31(23.58%) 0.000767767 - 0.455365036
73 RY*(5)C2 s(0.01%)p1.00(51.79%)d0.93(48.20%) 0.000718200 - 1.300945933
74 RY*(6)C2 s(0.00%)p1.00(0.21%)d99.99(99.79%) 0.000374927 - 2.945404553
75 RY*(7)C2 s(64.88%)p0.15(9.96%)d0.39(25.16%) 0.000180614 - 2.152973198
76 RY*(8)C2 s(33.80%)p0.12(4.16%)d1.84(62.04%) 0.000123014 - 1.433787687
77 RY*(9)C2 s(0.14%)p99.99(79.76%)d99.99(20.10%) 0.000060183 - 2.688600472
78 RY*(10)C2 s(19.40%)p2.96(57.42%)d1.20(23.19%) 0.000049335 - 2.411844941
79 RY*(11)C2 s(14.51%)p1.16(16.81%)d4.73(68.68%) 0.000010627 - 2.686552534
80 RY*(12)C2 s(7.06%)p2.97(20.95%)d10.20(71.99%) 0.000012596 - 3.021798073
81 RY*(13)C2 s(4.06%)p11.36(46.12%)d12.28(49.82%) 0.000005327 - 1.960059294
82 RY*(14)C2 s(87.23%)p0.14(11.86%)d0.01(0.91%) 0.000000892 - 18.796359318
83 RY*(15)C2 s(7.29%)p11.19(81.59%)d1.52(11.11%) 0.000004989 - 3.236168212
84 RY*(16)C2 s(0.00%)p1.00(0.36%)d99.99(99.64%) 0.000000011 - 1.501460907
85 RY*(17)C2 s(0.00%)p1.00(21.28%)d3.70(78.72%) 0.000000003 - 1.259158613
86 RY*(18)C2 s(0.00%)p1.00(2.74%)d35.56(97.26%) 0.000000002 - 2.936726994
87 RY*(19)C2 s(0.00%)p1.00(99.35%)d0.01(0.65%) 0.000000284 - 0.356966337
88 RY*(20)C2 s(0.00%)p1.00(99.69%)d0.00(0.31%) 0.000000015 - 2.764803863
89 RY*(21)C2 s(16.51%)p1.54(25.48%)d3.51(58.01%) 0.000009086 - 2.068840268
90 RY*(22)C2 s(1.33%)p1.83(2.44%)d72.36(96.23%) 0.000003784 - 3.394875635
91 RY*(1)C3 s(0.19%)p99.99(89.98%)d51.03(9.83%) 0.006589953 - 1.238878002
92 RY*(2)C3 s(0.32%)p99.99(99.32%)d1.13(0.36%) 0.002241676 - 1.302225562
93 RY*(3)C3 s(0.00%)p1.00(80.27%)d0.25(19.73%) 0.000858366 - 0.429879443
94 RY*(4)C3 s(61.53%)p0.09(5.75%)d0.53(32.72%) 0.000706011 - 1.766261716
95 RY*(5)C3 s(0.72%)p58.85(42.27%)d79.36(57.01%) 0.000575405 - 1.767702676
96 RY*(6)C3 s(0.00%)p1.00(2.71%)d35.91(97.29%) 0.000336904 - 3.048876757
97 RY*(7)C3 s(38.49%)p0.31(11.82%)d1.29(49.69%) 0.000199174 - 1.762566973
98 RY*(8)C3 s(3.80%)p3.55(13.51%)d21.75(82.69%) 0.000117605 - 1.738598956
99 RY*(9)C3 s(53.31%)p0.27(14.15%)d0.61(32.54%) 0.000095498 - 1.683655344
100 RY*(10)C3 s(1.28%)p45.72(58.33%)d31.66(40.39%) 0.000044054 - 3.179172534
101 RY*(11)C3 s(8.01%)p8.59(68.83%)d2.89(23.15%) 0.000028547 - 2.330974289
102 RY*(12)C3 s(3.96%)p11.22(44.39%)d13.05(51.65%) 0.000012666 - 2.936398686
103 RY*(13)C3 s(8.28%)p9.14(75.65%)d1.94(16.08%) 0.000006570 - 2.944965490
104 RY*(14)C3 s(87.82%)p0.06(5.45%)d0.08(6.73%) 0.000000792 - 18.872040293
105 RY*(15)C3 s(0.00%)p1.00(15.76%)d5.35(84.24%) 0.000000288 - 1.472268543
106 RY*(16)C3 s(0.00%)p1.00(2.65%)d36.78(97.35%) 0.000000280 - 2.863530466
107 RY*(17)C3 s(0.00%)p1.00(0.86%)d99.99(99.14%) 0.000000010 - 1.241143744
108 RY*(18)C3 s(0.00%)p1.00(98.07%)d0.02(1.93%) 0.000000359 - 0.398937649
109 RY*(19)C3 s(12.39%)p1.81(22.43%)d5.26(65.18%) 0.000007618 - 2.632558878
110 RY*(20)C3 s(19.69%)p2.28(45.00%)d1.79(35.31%) 0.000007306 - 1.720587582
111 RY*(21)C3 s(0.00%)p1.00(99.73%)d0.00(0.27%) 0.000000404 - 2.777120296
112 RY*(22)C3 s(0.32%)p10.25(3.29%)d99.99(96.39%) 0.000002748 - 3.450451640
113 RY*(1)C4 s(0.45%)p99.99(92.15%)d16.54(7.40%) 0.006531147 - 1.301912981
114 RY*(2)C4 s(0.19%)p99.99(96.71%)d16.56(3.10%) 0.002263604 - 0.965102954
115 RY*(3)C4 s(43.59%)p0.10(4.35%)d1.19(52.07%) 0.000945741 - 1.823292782
116 RY*(4)C4 s(0.00%)p1.00(81.02%)d0.23(18.98%) 0.000867656 - 0.434270585
117 RY*(5)C4 s(7.69%)p6.24(47.97%)d5.77(44.34%) 0.000589294 - 2.021632924
118 RY*(6)C4 s(0.00%)p1.00(1.61%)d60.98(98.39%) 0.000437345 - 2.687322907
119 RY*(7)C4 s(10.43%)p4.75(49.60%)d3.83(39.97%) 0.000227873 - 2.435269861
120 RY*(8)C4 s(29.33%)p0.59(17.20%)d1.82(53.46%) 0.000156744 - 1.818562773
121 RY*(9)C4 s(17.81%)p2.93(52.20%)d1.68(29.99%) 0.000097979 - 2.347199746
122 RY*(10)C4 s(0.00%)p1.00(26.61%)d2.76(73.39%) 0.000086174 - 0.972163228
123 RY*(11)C4 s(41.54%)p0.41(17.03%)d1.00(41.43%) 0.000061073 - 1.472469328
124 RY*(12)C4 s(12.31%)p2.01(24.76%)d5.11(62.93%) 0.000041846 - 2.568002857
125 RY*(13)C4 s(6.48%)p4.24(27.45%)d10.20(66.07%) 0.000018060 - 3.358847294
126 RY*(14)C4 s(6.16%)p5.54(34.12%)d9.70(59.72%) 0.000004251 - 2.535965419
127 RY*(15)C4 s(88.92%)p0.04(3.36%)d0.09(7.72%) 0.000003391 - 18.871402382
128 RY*(16)C4 s(26.45%)p1.49(39.54%)d1.29(34.01%) 0.000013195 - 1.820234102
129 RY*(17)C4 s(6.09%)p14.47(88.17%)d0.94(5.74%) 0.000012236 - 2.866384105
130 RY*(18)C4 s(0.00%)p1.00(0.56%)d99.99(99.44%) 0.000000000 - 2.456491478
131 RY*(19)C4 s(0.00%)p1.00(93.13%)d0.07(6.87%) 0.000000000 - 0.357975917
132 RY*(20)C4 s(0.00%)p1.00(0.74%)d99.99(99.26%) 0.000000000 - 2.578980926
133 RY*(21)C4 s(0.00%)p1.00(96.37%)d0.04(3.63%) 0.000000000 - 2.798633150
134 RY*(22)C4 s(2.70%)p2.04(5.51%)d34.00(91.79%) 0.000001618 - 3.667721490
135 RY*(1)C5 s(3.19%)p28.51(91.03%)d1.81(5.77%) 0.007729948 - 1.390065804
136 RY*(2)C5 s(0.04%)p99.99(92.35%)d99.99(7.61%) 0.003921857 - 1.408786059
137 RY*(3)C5 s(63.76%)p0.10(6.50%)d0.47(29.73%) 0.001185930 - 1.363564054
138 RY*(4)C5 s(0.00%)p1.00(78.43%)d0.27(21.57%) 0.000818776 - 0.665087081
139 RY*(5)C5 s(3.28%)p2.37(7.79%)d27.09(88.93%) 0.000751157 - 2.327692046
140 RY*(6)C5 s(16.29%)p1.91(31.07%)d3.23(52.63%) 0.000613378 - 2.620814682
141 RY*(7)C5 s(0.00%)p1.00(1.20%)d82.56(98.80%) 0.000455464 - 2.546036522
142 RY*(8)C5 s(0.00%)p1.00(16.11%)d5.21(83.89%) 0.000227651 - 2.194015756
143 RY*(9)C5 s(14.61%)p3.14(45.94%)d2.70(39.45%) 0.000204272 - 1.837402101
144 RY*(10)C5 s(20.50%)p0.48(9.90%)d3.40(69.61%) 0.000123168 - 3.538486529
145 RY*(11)C5 s(5.00%)p8.43(42.14%)d10.57(52.86%) 0.000093612 - 2.762092457
146 RY*(12)C5 s(4.47%)p15.75(70.38%)d5.63(25.15%) 0.000063654 - 2.187531598
147 RY*(13)C5 s(43.63%)p0.42(18.28%)d0.87(38.09%) 0.000056459 - 1.908982800
148 RY*(14)C5 s(4.21%)p8.34(35.10%)d14.43(60.69%) 0.000031528 - 3.344213578
149 RY*(15)C5 s(11.56%)p5.79(66.93%)d1.86(21.51%) 0.000024294 - 2.496912261
150 RY*(16)C5 s(0.00%)p1.00(32.05%)d2.12(67.95%) -0.000000000 - 1.147817665
151 RY*(17)C5 s(0.00%)p1.00(99.63%)d0.00(0.37%) -0.000000000 - 2.795568989
152 RY*(18)C5 s(0.00%)p1.00(20.72%)d3.83(79.28%) 0.000000000 - 2.136540768
153 RY*(19)C5 s(92.88%)p0.04(3.40%)d0.04(3.72%) 0.000001150 - 19.452677757
154 RY*(20)C5 s(11.05%)p7.07(78.15%)d0.98(10.80%) 0.000003130 - 0.789277152
155 RY*(21)C5 s(0.00%)p1.00(51.88%)d0.93(48.12%) -0.000000000 - 1.006494286
156 RY*(22)C5 s(5.62%)p0.20(1.12%)d16.58(93.25%) 0.000001119 - 3.444378942
157 RY*(1)C6 s(0.16%)p99.99(92.34%)d45.42(7.49%) 0.006534599 - 1.335302457
158 RY*(2)C6 s(0.44%)p99.99(96.16%)d7.83(3.41%) 0.003077661 - 1.010308721
159 RY*(3)C6 s(56.67%)p0.11(6.16%)d0.66(37.18%) 0.000896032 - 1.666354264
160 RY*(4)C6 s(0.00%)p1.00(74.39%)d0.34(25.61%) 0.000842788 - 0.561116297
161 RY*(5)C6 s(2.65%)p18.25(48.42%)d18.44(48.92%) 0.000597900 - 2.114962698
162 RY*(6)C6 s(0.00%)p1.00(1.24%)d79.47(98.76%) 0.000358763 - 2.740903542
163 RY*(7)C6 s(18.75%)p0.52(9.76%)d3.81(71.49%) 0.000292689 - 1.823930325
164 RY*(8)C6 s(5.18%)p17.21(89.15%)d1.09(5.67%) 0.000235395 - 1.159608353
165 RY*(9)C6 s(27.73%)p1.00(27.72%)d1.61(44.55%) 0.000152878 - 2.053380379
166 RY*(10)C6 s(0.00%)p1.00(58.17%)d0.72(41.83%) 0.000082922 - 1.058854235
167 RY*(11)C6 s(7.33%)p7.32(53.64%)d5.32(39.03%) 0.000051967 - 3.915000302
168 RY*(12)C6 s(48.48%)p0.37(17.89%)d0.69(33.63%) 0.000044747 - 1.953178943
169 RY*(13)C6 s(7.85%)p2.05(16.13%)d9.68(76.02%) 0.000020297 - 1.896982237
170 RY*(14)C6 s(3.21%)p14.51(46.60%)d15.63(50.19%) 0.000005848 - 2.247518314
171 RY*(15)C6 s(20.76%)p0.35(7.36%)d3.46(71.87%) 0.000013763 - 3.516910099
172 RY*(16)C6 s(0.00%)p1.00(12.64%)d6.91(87.36%) 0.000000000 - 2.940368532
173 RY*(17)C6 s(89.64%)p0.09(7.96%)d0.03(2.40%) 0.000002441 - 19.503726699
174 RY*(18)C6 s(0.00%)p1.00(7.57%)d12.21(92.43%) 0.000000000 - 1.377862923
175 RY*(19)C6 s(0.00%)p1.00(99.66%)d0.00(0.34%) -0.000000000 - 2.801870068
176 RY*(20)C6 s(0.00%)p1.00(46.38%)d1.16(53.62%) 0.000000000 - 0.841255098
177 RY*(21)C6 s(8.26%)p9.71(80.21%)d1.40(11.53%) 0.000007223 - 2.462621070
178 RY*(22)C6 s(2.99%)p0.21(0.64%)d32.24(96.37%) 0.000001438 - 3.471695772
179 RY*(1)H7 s(97.91%)p0.02(2.09%) 0.001245296 - 1.331490141
180 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000190147 - 1.925108591
181 RY*(3)H7 s(84.13%)p0.19(15.87%) 0.000175860 - 2.065449362
182 RY*(4)H7 s(5.16%)p18.36(94.84%) 0.000056375 - 2.588782088
183 RY*(5)H7 s(12.84%)p6.79(87.16%) 0.000034644 - 2.508624261
184 RY*(1)C8 s(16.57%)p5.02(83.21%)d0.01(0.22%) 0.012004862 - 1.180671075
185 RY*(2)C8 s(45.39%)p0.31(14.22%)d0.89(40.39%) 0.004192345 - 1.827609199
186 RY*(3)C8 s(4.07%)p20.60(83.94%)d2.94(11.98%) 0.002177422 - 1.189615961
187 RY*(4)C8 s(0.00%)p1.00(6.88%)d13.53(93.12%) 0.001142078 - 2.000196816
188 RY*(5)C8 s(26.70%)p1.72(45.98%)d1.02(27.31%) 0.000306654 - 1.697089251
189 RY*(6)C8 s(7.32%)p8.93(65.41%)d3.72(27.26%) 0.000175708 - 3.941797606
190 RY*(7)C8 s(0.00%)p1.00(84.33%)d0.19(15.67%) 0.000120291 - 0.606099420
191 RY*(8)C8 s(8.04%)p6.17(49.58%)d5.27(42.39%) 0.000127046 - 2.461174926
192 RY*(9)C8 s(31.52%)p1.84(57.88%)d0.34(10.60%) 0.000057783 - 0.886428398
193 RY*(10)C8 s(1.03%)p12.58(12.92%)d83.73(86.05%) 0.000017307 - 2.809635945
194 RY*(11)C8 s(0.00%)p1.00(95.59%)d0.05(4.41%) 0.000005327 - 0.583437999
195 RY*(12)C8 s(2.36%)p4.68(11.03%)d36.72(86.61%) 0.000010288 - 3.104686810
196 RY*(13)C8 s(17.70%)p3.83(67.77%)d0.82(14.52%) 0.000006366 - 1.870786939
197 RY*(14)C8 s(0.46%)p45.42(20.76%)d99.99(78.79%) 0.000005005 - 2.888758673
198 RY*(15)C8 s(22.82%)p1.05(23.88%)d2.34(53.30%) 0.000011205 - 8.579819400
199 RY*(16)C8 s(0.00%)p1.00(5.19%)d18.26(94.81%) 0.000004590 - 2.253446577
200 RY*(17)C8 s(69.41%)p0.01(0.54%)d0.43(30.05%) 0.000002587 - 14.434409966
201 RY*(18)C8 s(0.00%)p1.00(3.22%)d30.02(96.78%) 0.000000034 - 2.590160076
202 RY*(19)C8 s(0.00%)p1.00(98.09%)d0.02(1.91%) 0.000000000 - 2.548706198
203 RY*(20)C8 s(0.78%)p21.72(16.92%)d99.99(82.30%) 0.000000778 - 2.708555632
204 RY*(21)C8 s(0.00%)p1.00(6.82%)d13.65(93.18%) 0.000000717 - 2.564627917
205 RY*(22)C8 s(45.52%)p1.02(46.48%)d0.18(8.01%) 0.000002659 - 1.134973832
206 RY*(1)O9 s(0.74%)p99.99(96.78%)d3.34(2.48%) 0.004269958 - 0.912126874
207 RY*(2)O9 s(77.69%)p0.26(20.45%)d0.02(1.86%) 0.000731756 - 1.114928832
208 RY*(3)O9 s(0.00%)p1.00(88.05%)d0.14(11.95%) 0.000668383 - 0.887751350
209 RY*(4)O9 s(20.97%)p2.54(53.24%)d1.23(25.79%) 0.000163608 - 1.437774447
210 RY*(5)O9 s(8.11%)p4.72(38.32%)d6.60(53.56%) 0.000108569 - 1.946220999
211 RY*(6)O9 s(3.01%)p7.31(21.99%)d24.95(75.01%) 0.000063374 - 1.921791976
212 RY*(7)O9 s(0.00%)p1.00(27.97%)d2.57(72.03%) 0.000028087 - 1.373619655
213 RY*(8)O9 s(17.51%)p4.28(74.97%)d0.43(7.53%) 0.000017064 - 1.305920229
214 RY*(9)O9 s(0.18%)p99.99(67.04%)d99.99(32.78%) 0.000025456 - 2.067035359
215 RY*(10)O9 s(64.19%)p0.14(8.79%)d0.42(27.01%) 0.000008000 - 1.378111969
216 RY*(11)O9 s(0.00%)p1.00(75.35%)d0.33(24.65%) 0.000000328 - 1.192549081
217 RY*(12)O9 s(0.00%)p1.00(99.02%)d0.01(0.98%) 0.000000060 - 4.826747821
218 RY*(13)O9 s(5.72%)p10.59(60.56%)d5.90(33.72%) 0.000002026 - 4.490592884
219 RY*(14)O9 s(0.12%)p99.99(15.21%)d99.99(84.67%) 0.000000087 - 6.386489228
220 RY*(15)O9 s(0.00%)p1.00(6.25%)d15.01(93.75%) 0.000000372 - 1.491451101
221 RY*(16)O9 s(0.00%)p1.00(3.19%)d30.37(96.81%) 0.000000038 - 6.505834488
222 RY*(17)O9 s(99.97%)p0.00(0.03%)d0.00(0.01%) 0.000000016 - 49.572258406
223 RY*(18)O9 s(0.00%)p1.00(0.53%)d99.99(99.47%) 0.000000008 - 6.725588839
224 RY*(19)O9 s(0.14%)p99.99(43.30%)d99.99(56.56%) 0.000002120 - 1.646737896
225 RY*(20)O9 s(0.43%)p4.21(1.81%)d99.99(97.77%) 0.000000172 - 6.748823719
226 RY*(21)O9 s(1.14%)p84.80(97.02%)d1.60(1.83%) 0.000001190 - 4.878250901
227 RY*(22)O9 s(0.05%)p25.13(1.37%)d99.99(98.57%) 0.000000267 - 6.739996843
228 RY*(1)H10 s(98.50%)p0.02(1.50%) 0.002535419 - 0.550031074
229 RY*(2)H10 s(79.70%)p0.25(20.30%) 0.000135670 - 2.194538793
230 RY*(3)H10 s(21.72%)p3.60(78.28%) 0.000094707 - 2.236500491
231 RY*(4)H10 s(0.00%)p1.00(100.00%) 0.000072315 - 1.696225577
232 RY*(5)H10 s(0.13%)p99.99(99.87%) 0.000040085 - 2.655785912
233 RY*(1)H11 s(99.96%)p0.00(0.04%) 0.001033874 - 1.381537283
234 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000202692 - 1.907180486
235 RY*(3)H11 s(89.57%)p0.12(10.43%) 0.000181307 - 1.912922567
236 RY*(4)H11 s(1.26%)p78.17(98.74%) 0.000058236 - 2.634525825
237 RY*(5)H11 s(9.25%)p9.81(90.75%) 0.000031231 - 2.520230713
238 RY*(1)H12 s(98.93%)p0.01(1.07%) 0.000596943 - 1.131339135
239 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000202983 - 1.902983437
240 RY*(3)H12 s(92.72%)p0.08(7.28%) 0.000159662 - 2.124027175
241 RY*(4)H12 s(0.11%)p99.99(99.89%) 0.000048720 - 2.538224465
242 RY*(5)H12 s(8.28%)p11.07(91.72%) 0.000036101 - 2.645281171
243 RY*(1)H13 s(96.70%)p0.03(3.30%) 0.000428072 - 1.169900380
244 RY*(2)H13 s(0.00%)p1.00(100.00%) 0.000192778 - 1.898110627
245 RY*(3)H13 s(95.88%)p0.04(4.12%) 0.000153788 - 2.125575865
246 RY*(4)H13 s(0.02%)p99.99(99.98%) 0.000050750 - 2.536723997
247 RY*(5)H13 s(7.45%)p12.42(92.55%) 0.000034370 - 2.604601273
248 RY*(1)H14 s(98.87%)p0.01(1.13%) 0.000573017 - 1.140558763
249 RY*(2)H14 s(0.00%)p1.00(100.00%) 0.000200321 - 1.904288331
250 RY*(3)H14 s(92.67%)p0.08(7.33%) 0.000162292 - 2.133197943
251 RY*(4)H14 s(3.38%)p28.57(96.62%) 0.000045577 - 2.584930559
252 RY*(5)H14 s(5.12%)p18.54(94.88%) 0.000041867 - 2.602467687

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.979560967 - -0.714267829
2 BD(1)C1-C6 3, 4 1.979244229 - -0.717961239
3 BD(2)C1-C6 5, 6 1.654790142 - -0.267309665
4 BD(1)C1-H14 7, 8 1.979615206 - -0.530539607
5 BD(1)C2-C3 9, 10 1.979348979 - -0.717578262
6 BD(2)C2-C3 11, 12 1.648796486 - -0.269421020
7 BD(1)C2-H13 13, 14 1.979736020 - -0.533923153
8 BD(1)C3-C4 15, 16 1.979050687 - -0.718869923
9 BD(1)C3-H12 17, 18 1.979689495 - -0.532958700
10 BD(1)C4-C5 19, 20 1.975326441 - -0.714653882
11 BD(2)C4-C5 21, 22 1.636451893 - -0.268986685
12 BD(1)C4-H11 23, 24 1.978445612 - -0.536340454
13 BD(1)C5-C6 25, 26 1.973113326 - -0.707746904
14 BD(1)C5-C8 27, 28 1.981328233 - -0.676575126
15 BD(1)C6-H7 29, 30 1.978038219 - -0.525185842
16 BD(1)C8-O9 31, 32 1.995933358 - -1.085816719
17 BD(2)C8-O9 33, 34 1.979732802 - -0.389711956
18 BD(1)C8-H10 35, 36 1.986214554 - -0.540869219
19 CR(1)C1 37 1.999156416 - -10.047624329
20 CR(1)C2 38 1.999157936 - -10.052496665
21 CR(1)C3 39 1.999153790 - -10.048448258
22 CR(1)C4 40 1.999076923 - -10.050916432
23 CR(1)C5 41 1.998956449 - -10.052933387
24 CR(1)C6 42 1.999059632 - -10.044734462
25 CR(1)C8 43 1.999363186 - -10.140389012
26 CR(1)O9 44 1.999764464 - -18.867339204
27 LP(1)O9 45 1.985069588 - -0.705005816
28 LP(2)O9 46 1.880774389 - -0.276483544
29 RY*(1)C1 47 0.006391597 - 1.248156904
30 RY*(2)C1 48 0.002193443 - 1.344301323
31 RY*(3)C1 49 0.000749654 - 0.486664670
32 RY*(4)C1 50 0.000735043 - 1.755271421
33 RY*(5)C1 51 0.000573127 - 1.777867909
34 RY*(6)C1 52 0.000325359 - 2.774302513
35 RY*(7)C1 53 0.000197966 - 2.119424683
36 RY*(8)C1 54 0.000112792 - 1.687726210
37 RY*(9)C1 55 0.000082845 - 1.557285289
38 RY*(10)C1 56 0.000043018 - 3.214667745
39 RY*(11)C1 57 0.000011381 - 1.443412090
40 RY*(12)C1 58 0.000015926 - 3.489819266
41 RY*(13)C1 59 0.000000040 - 0.388212179
42 RY*(14)C1 60 0.000006189 - 2.267083533
43 RY*(15)C1 61 0.000002841 - 1.234681786
44 RY*(16)C1 62 0.000000527 - 2.200976649
45 RY*(17)C1 63 0.000003296 - 19.980328240
46 RY*(18)C1 64 0.000004607 - 2.399789764
47 RY*(19)C1 65 0.000009280 - 1.481255810
48 RY*(20)C1 66 0.000001831 - 2.773191295
49 RY*(21)C1 67 0.000006615 - 2.844902737
50 RY*(22)C1 68 0.000000964 - 3.244049903
51 RY*(1)C2 69 0.006445166 - 1.237289749
52 RY*(2)C2 70 0.002148502 - 1.331188496
53 RY*(3)C2 71 0.000815189 - 1.708205230
54 RY*(4)C2 72 0.000767767 - 0.455365036
55 RY*(5)C2 73 0.000718200 - 1.300945933
56 RY*(6)C2 74 0.000374927 - 2.945404553
57 RY*(7)C2 75 0.000180614 - 2.152973198
58 RY*(8)C2 76 0.000123014 - 1.433787687
59 RY*(9)C2 77 0.000060183 - 2.688600472
60 RY*(10)C2 78 0.000049335 - 2.411844941
61 RY*(11)C2 79 0.000010627 - 2.686552534
62 RY*(12)C2 80 0.000012596 - 3.021798073
63 RY*(13)C2 81 0.000005327 - 1.960059294
64 RY*(14)C2 82 0.000000892 - 18.796359318
65 RY*(15)C2 83 0.000004989 - 3.236168212
66 RY*(16)C2 84 0.000000011 - 1.501460907
67 RY*(17)C2 85 0.000000003 - 1.259158613
68 RY*(18)C2 86 0.000000002 - 2.936726994
69 RY*(19)C2 87 0.000000284 - 0.356966337
70 RY*(20)C2 88 0.000000015 - 2.764803863
71 RY*(21)C2 89 0.000009086 - 2.068840268
72 RY*(22)C2 90 0.000003784 - 3.394875635
73 RY*(1)C3 91 0.006589953 - 1.238878002
74 RY*(2)C3 92 0.002241676 - 1.302225562
75 RY*(3)C3 93 0.000858366 - 0.429879443
76 RY*(4)C3 94 0.000706011 - 1.766261716
77 RY*(5)C3 95 0.000575405 - 1.767702676
78 RY*(6)C3 96 0.000336904 - 3.048876757
79 RY*(7)C3 97 0.000199174 - 1.762566973
80 RY*(8)C3 98 0.000117605 - 1.738598956
81 RY*(9)C3 99 0.000095498 - 1.683655344
82 RY*(10)C3 100 0.000044054 - 3.179172534
83 RY*(11)C3 101 0.000028547 - 2.330974289
84 RY*(12)C3 102 0.000012666 - 2.936398686
85 RY*(13)C3 103 0.000006570 - 2.944965490
86 RY*(14)C3 104 0.000000792 - 18.872040293
87 RY*(15)C3 105 0.000000288 - 1.472268543
88 RY*(16)C3 106 0.000000280 - 2.863530466
89 RY*(17)C3 107 0.000000010 - 1.241143744
90 RY*(18)C3 108 0.000000359 - 0.398937649
91 RY*(19)C3 109 0.000007618 - 2.632558878
92 RY*(20)C3 110 0.000007306 - 1.720587582
93 RY*(21)C3 111 0.000000404 - 2.777120296
94 RY*(22)C3 112 0.000002748 - 3.450451640
95 RY*(1)C4 113 0.006531147 - 1.301912981
96 RY*(2)C4 114 0.002263604 - 0.965102954
97 RY*(3)C4 115 0.000945741 - 1.823292782
98 RY*(4)C4 116 0.000867656 - 0.434270585
99 RY*(5)C4 117 0.000589294 - 2.021632924
100 RY*(6)C4 118 0.000437345 - 2.687322907
101 RY*(7)C4 119 0.000227873 - 2.435269861
102 RY*(8)C4 120 0.000156744 - 1.818562773
103 RY*(9)C4 121 0.000097979 - 2.347199746
104 RY*(10)C4 122 0.000086174 - 0.972163228
105 RY*(11)C4 123 0.000061073 - 1.472469328
106 RY*(12)C4 124 0.000041846 - 2.568002857
107 RY*(13)C4 125 0.000018060 - 3.358847294
108 RY*(14)C4 126 0.000004251 - 2.535965419
109 RY*(15)C4 127 0.000003391 - 18.871402382
110 RY*(16)C4 128 0.000013195 - 1.820234102
111 RY*(17)C4 129 0.000012236 - 2.866384105
112 RY*(18)C4 130 0.000000000 - 2.456491478
113 RY*(19)C4 131 0.000000000 - 0.357975917
114 RY*(20)C4 132 0.000000000 - 2.578980926
115 RY*(21)C4 133 -0.000000000 - 2.798633150
116 RY*(22)C4 134 0.000001618 - 3.667721490
117 RY*(1)C5 135 0.007729948 - 1.390065804
118 RY*(2)C5 136 0.003921857 - 1.408786059
119 RY*(3)C5 137 0.001185930 - 1.363564054
120 RY*(4)C5 138 0.000818776 - 0.665087081
121 RY*(5)C5 139 0.000751157 - 2.327692046
122 RY*(6)C5 140 0.000613378 - 2.620814682
123 RY*(7)C5 141 0.000455464 - 2.546036522
124 RY*(8)C5 142 0.000227651 - 2.194015756
125 RY*(9)C5 143 0.000204272 - 1.837402101
126 RY*(10)C5 144 0.000123168 - 3.538486529
127 RY*(11)C5 145 0.000093612 - 2.762092457
128 RY*(12)C5 146 0.000063654 - 2.187531598
129 RY*(13)C5 147 0.000056459 - 1.908982800
130 RY*(14)C5 148 0.000031528 - 3.344213578
131 RY*(15)C5 149 0.000024294 - 2.496912261
132 RY*(16)C5 150 -0.000000000 - 1.147817665
133 RY*(17)C5 151 -0.000000000 - 2.795568989
134 RY*(18)C5 152 0.000000000 - 2.136540768
135 RY*(19)C5 153 0.000001150 - 19.452677757
136 RY*(20)C5 154 0.000003130 - 0.789277152
137 RY*(21)C5 155 -0.000000000 - 1.006494286
138 RY*(22)C5 156 0.000001119 - 3.444378942
139 RY*(1)C6 157 0.006534599 - 1.335302457
140 RY*(2)C6 158 0.003077661 - 1.010308721
141 RY*(3)C6 159 0.000896032 - 1.666354264
142 RY*(4)C6 160 0.000842788 - 0.561116297
143 RY*(5)C6 161 0.000597900 - 2.114962698
144 RY*(6)C6 162 0.000358763 - 2.740903542
145 RY*(7)C6 163 0.000292689 - 1.823930325
146 RY*(8)C6 164 0.000235395 - 1.159608353
147 RY*(9)C6 165 0.000152878 - 2.053380379
148 RY*(10)C6 166 0.000082922 - 1.058854235
149 RY*(11)C6 167 0.000051967 - 3.915000302
150 RY*(12)C6 168 0.000044747 - 1.953178943
151 RY*(13)C6 169 0.000020297 - 1.896982237
152 RY*(14)C6 170 0.000005848 - 2.247518314
153 RY*(15)C6 171 0.000013763 - 3.516910099
154 RY*(16)C6 172 0.000000000 - 2.940368532
155 RY*(17)C6 173 0.000002441 - 19.503726699
156 RY*(18)C6 174 0.000000000 - 1.377862923
157 RY*(19)C6 175 -0.000000000 - 2.801870068
158 RY*(20)C6 176 0.000000000 - 0.841255098
159 RY*(21)C6 177 0.000007223 - 2.462621070
160 RY*(22)C6 178 0.000001438 - 3.471695772
161 RY*(1)H7 179 0.001245296 - 1.331490141
162 RY*(2)H7 180 0.000190147 - 1.925108591
163 RY*(3)H7 181 0.000175860 - 2.065449362
164 RY*(4)H7 182 0.000056375 - 2.588782088
165 RY*(5)H7 183 0.000034644 - 2.508624261
166 RY*(1)C8 184 0.012004862 - 1.180671075
167 RY*(2)C8 185 0.004192345 - 1.827609199
168 RY*(3)C8 186 0.002177422 - 1.189615961
169 RY*(4)C8 187 0.001142078 - 2.000196816
170 RY*(5)C8 188 0.000306654 - 1.697089251
171 RY*(6)C8 189 0.000175708 - 3.941797606
172 RY*(7)C8 190 0.000120291 - 0.606099420
173 RY*(8)C8 191 0.000127046 - 2.461174926
174 RY*(9)C8 192 0.000057783 - 0.886428398
175 RY*(10)C8 193 0.000017307 - 2.809635945
176 RY*(11)C8 194 0.000005327 - 0.583437999
177 RY*(12)C8 195 0.000010288 - 3.104686810
178 RY*(13)C8 196 0.000006366 - 1.870786939
179 RY*(14)C8 197 0.000005005 - 2.888758673
180 RY*(15)C8 198 0.000011205 - 8.579819400
181 RY*(16)C8 199 0.000004590 - 2.253446577
182 RY*(17)C8 200 0.000002587 - 14.434409966
183 RY*(18)C8 201 0.000000034 - 2.590160076
184 RY*(19)C8 202 0.000000000 - 2.548706198
185 RY*(20)C8 203 0.000000778 - 2.708555632
186 RY*(21)C8 204 0.000000717 - 2.564627917
187 RY*(22)C8 205 0.000002659 - 1.134973832
188 RY*(1)O9 206 0.004269958 - 0.912126874
189 RY*(2)O9 207 0.000731756 - 1.114928832
190 RY*(3)O9 208 0.000668383 - 0.887751350
191 RY*(4)O9 209 0.000163608 - 1.437774447
192 RY*(5)O9 210 0.000108569 - 1.946220999
193 RY*(6)O9 211 0.000063374 - 1.921791976
194 RY*(7)O9 212 0.000028087 - 1.373619655
195 RY*(8)O9 213 0.000017064 - 1.305920229
196 RY*(9)O9 214 0.000025456 - 2.067035359
197 RY*(10)O9 215 0.000008000 - 1.378111969
198 RY*(11)O9 216 0.000000328 - 1.192549081
199 RY*(12)O9 217 0.000000060 - 4.826747821
200 RY*(13)O9 218 0.000002026 - 4.490592884
201 RY*(14)O9 219 0.000000087 - 6.386489228
202 RY*(15)O9 220 0.000000372 - 1.491451101
203 RY*(16)O9 221 0.000000038 - 6.505834488
204 RY*(17)O9 222 0.000000016 - 49.572258406
205 RY*(18)O9 223 0.000000008 - 6.725588839
206 RY*(19)O9 224 0.000002120 - 1.646737896
207 RY*(20)O9 225 0.000000172 - 6.748823719
208 RY*(21)O9 226 0.000001190 - 4.878250901
209 RY*(22)O9 227 0.000000267 - 6.739996843
210 RY*(1)H10 228 0.002535419 - 0.550031074
211 RY*(2)H10 229 0.000135670 - 2.194538793
212 RY*(3)H10 230 0.000094707 - 2.236500491
213 RY*(4)H10 231 0.000072315 - 1.696225577
214 RY*(5)H10 232 0.000040085 - 2.655785912
215 RY*(1)H11 233 0.001033874 - 1.381537283
216 RY*(2)H11 234 0.000202692 - 1.907180486
217 RY*(3)H11 235 0.000181307 - 1.912922567
218 RY*(4)H11 236 0.000058236 - 2.634525825
219 RY*(5)H11 237 0.000031231 - 2.520230713
220 RY*(1)H12 238 0.000596943 - 1.131339135
221 RY*(2)H12 239 0.000202983 - 1.902983437
222 RY*(3)H12 240 0.000159662 - 2.124027175
223 RY*(4)H12 241 0.000048720 - 2.538224465
224 RY*(5)H12 242 0.000036101 - 2.645281171
225 RY*(1)H13 243 0.000428072 - 1.169900380
226 RY*(2)H13 244 0.000192778 - 1.898110627
227 RY*(3)H13 245 0.000153788 - 2.125575865
228 RY*(4)H13 246 0.000050750 - 2.536723997
229 RY*(5)H13 247 0.000034370 - 2.604601273
230 RY*(1)H14 248 0.000573017 - 1.140558763
231 RY*(2)H14 249 0.000200321 - 1.904288331
232 RY*(3)H14 250 0.000162292 - 2.133197943
233 RY*(4)H14 251 0.000045577 - 2.584930559
234 RY*(5)H14 252 0.000041867 - 2.602467687
235 BD*(1)C1-C2 0.016475789 - 0.549092439
236 BD*(1)C1-C6 0.014595130 - 0.566216499
237 BD*(2)C1-C6 0.278257063 - 0.018530573
238 BD*(1)C1-H14 0.014424227 - 0.420329823
239 BD*(1)C2-C3 0.016169607 - 0.554145435
240 BD*(2)C2-C3 0.314296049 - 0.012206308
241 BD*(1)C2-H13 0.013643197 - 0.419501436
242 BD*(1)C3-C4 0.014947993 - 0.555314591
243 BD*(1)C3-H12 0.014276966 - 0.417529070
244 BD*(1)C4-C5 0.022239129 - 0.552743508
245 BD*(2)C4-C5 0.369642708 - 0.012655496
246 BD*(1)C4-H11 0.015784411 - 0.415121936
247 BD*(1)C5-C6 0.025086713 - 0.551079294
248 BD*(1)C5-C8 0.060163410 - 0.434643988
249 BD*(1)C6-H7 0.015108119 - 0.431767320
250 BD*(1)C8-O9 0.003538864 - 0.603458986
251 BD*(2)C8-O9 0.107399290 - -0.000744328
252 BD*(1)C8-H10 0.067608604 - 0.343820766

Quote

ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN