WebMO Job Summary

316744: C5H8O Isomer 1 lowest energy conformer, 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 C5H8O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -270.625273074 Hartree
Dipole Moment 1.0946 Debye
Server class (318153)
CPU time 204.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 26.0741186 0.86973897789
b 1.2155929 0.04054781458
c 1.1697958 0.03902018776

Partial Charges

Atom Symbol Charge
1 C -0.588166  
2 C 0.001090  
3 C 0.099009  
4 C 0.021181  
5 C -0.052379  
6 O -0.382264  
7 H 0.271603  
8 H 0.094280  
9 H 0.050057  
10 H 0.061837  
11 H 0.070496  
12 H 0.122008  
13 H 0.122010  
14 H 0.109237  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.16398
2 - 2 - -10.23174
3 - 2 - -10.17162
4 - 2 - -10.16961
5 - 2 - -10.16781
6 - 2 - -10.16509
7 - 2 - -1.07057
8 - 2 - -0.81313
9 - 2 - -0.75958
10 - 2 - -0.68518
11 - 2 - -0.62347
12 - 2 - -0.56081
13 - 2 - -0.51532
14 - 2 - -0.48995
15 - 2 - -0.4324
16 - 2 - -0.41426
17 - 2 - -0.41145
18 - 2 - -0.40328
19 - 2 - -0.38049
20 - 2 - -0.36989
21 - 2 - -0.35096
22 - 2 - -0.3061
23 - 2 - -0.20975
24 - 0 - -0.01557
25 - 0 - -0.00284
26 - 0 - 0.01214
27 - 0 - 0.01904
28 - 0 - 0.03561
29 - 0 - 0.03615
30 - 0 - 0.04834
31 - 0 - 0.05108
32 - 0 - 0.0676
33 - 0 - 0.07382
34 - 0 - 0.08196
35 - 0 - 0.08444
36 - 0 - 0.10155
37 - 0 - 0.11289
38 - 0 - 0.11874
39 - 0 - 0.12464
40 - 0 - 0.13605
41 - 0 - 0.14338
42 - 0 - 0.1529
43 - 0 - 0.16438
44 - 0 - 0.17368
45 - 0 - 0.1958
46 - 0 - 0.19752
47 - 0 - 0.20161
48 - 0 - 0.20473
49 - 0 - 0.21259
50 - 0 - 0.21585
51 - 0 - 0.22347
52 - 0 - 0.23342
53 - 0 - 0.24636
54 - 0 - 0.25607
55 - 0 - 0.27097
56 - 0 - 0.27311
57 - 0 - 0.29491
58 - 0 - 0.31938
59 - 0 - 0.34195
60 - 0 - 0.3757
61 - 0 - 0.39848
62 - 0 - 0.4104
63 - 0 - 0.41637
64 - 0 - 0.44082
65 - 0 - 0.45462
66 - 0 - 0.48725
67 - 0 - 0.50649
68 - 0 - 0.5142
69 - 0 - 0.52933
70 - 0 - 0.53951
71 - 0 - 0.55115
72 - 0 - 0.55536
73 - 0 - 0.56531
74 - 0 - 0.58144
75 - 0 - 0.59514
76 - 0 - 0.60164
77 - 0 - 0.6098
78 - 0 - 0.62716
79 - 0 - 0.62965
80 - 0 - 0.65684
81 - 0 - 0.69081
82 - 0 - 0.70503
83 - 0 - 0.71744
84 - 0 - 0.72629
85 - 0 - 0.74375
86 - 0 - 0.7481
87 - 0 - 0.76729
88 - 0 - 0.78305
89 - 0 - 0.81025
90 - 0 - 0.81401
91 - 0 - 0.81566
92 - 0 - 0.82706
93 - 0 - 0.84386
94 - 0 - 0.90393
95 - 0 - 0.91887
96 - 0 - 0.95249
97 - 0 - 0.99491
98 - 0 - 0.99823
99 - 0 - 1.02807
100 - 0 - 1.04809
101 - 0 - 1.08476
102 - 0 - 1.10201
103 - 0 - 1.1292
104 - 0 - 1.16048
105 - 0 - 1.17089
106 - 0 - 1.17379
107 - 0 - 1.21997
108 - 0 - 1.24186
109 - 0 - 1.27096
110 - 0 - 1.28884
111 - 0 - 1.31495
112 - 0 - 1.31884
113 - 0 - 1.39486
114 - 0 - 1.45484
115 - 0 - 1.46348
116 - 0 - 1.47958
117 - 0 - 1.49852
118 - 0 - 1.53494
119 - 0 - 1.5619
120 - 0 - 1.60045
121 - 0 - 1.6535
122 - 0 - 1.66634
123 - 0 - 1.70296
124 - 0 - 1.75277
125 - 0 - 1.77207
126 - 0 - 1.77318
127 - 0 - 1.80326
128 - 0 - 1.83871
129 - 0 - 1.90897
130 - 0 - 2.03716
131 - 0 - 2.06865
132 - 0 - 2.0749
133 - 0 - 2.12073
134 - 0 - 2.14434
135 - 0 - 2.15503
136 - 0 - 2.18279
137 - 0 - 2.21574
138 - 0 - 2.24198
139 - 0 - 2.30594
140 - 0 - 2.33782
141 - 0 - 2.34465
142 - 0 - 2.40093
143 - 0 - 2.47071
144 - 0 - 2.51452
145 - 0 - 2.5342
146 - 0 - 2.56077
147 - 0 - 2.62549
148 - 0 - 2.64202
149 - 0 - 2.684
150 - 0 - 2.69931
151 - 0 - 2.73395
152 - 0 - 2.78336
153 - 0 - 2.7864
154 - 0 - 2.80749
155 - 0 - 2.83944
156 - 0 - 2.85573
157 - 0 - 2.91799
158 - 0 - 2.96682
159 - 0 - 2.97403
160 - 0 - 3.01329
161 - 0 - 3.09059
162 - 0 - 3.12012
163 - 0 - 3.12508
164 - 0 - 3.19569
165 - 0 - 3.21905
166 - 0 - 3.22547
167 - 0 - 3.27652
168 - 0 - 3.28937
169 - 0 - 3.30465
170 - 0 - 3.34639
171 - 0 - 3.36758
172 - 0 - 3.38805
173 - 0 - 3.43244
174 - 0 - 3.47535
175 - 0 - 3.50481
176 - 0 - 3.51082
177 - 0 - 3.53128
178 - 0 - 3.58019
179 - 0 - 3.59219
180 - 0 - 3.62117
181 - 0 - 3.65465
182 - 0 - 3.6564
183 - 0 - 3.71295
184 - 0 - 3.72871
185 - 0 - 3.77291
186 - 0 - 3.82157
187 - 0 - 3.86115
188 - 0 - 3.93325
189 - 0 - 4.02614
190 - 0 - 4.11633
191 - 0 - 4.20951
192 - 0 - 4.29167
193 - 0 - 4.41482
194 - 0 - 4.49971
195 - 0 - 4.74902
196 - 0 - 4.97291
197 - 0 - 5.0275
198 - 0 - 5.47684
199 - 0 - 5.88777
200 - 0 - 6.81812
201 - 0 - 6.92204
202 - 0 - 6.9954
203 - 0 - 7.23326
204 - 0 - 7.28506
205 - 0 - 23.80191
206 - 0 - 23.85711
207 - 0 - 23.99485
208 - 0 - 24.12082
209 - 0 - 24.19865
210 - 0 - 49.93273
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.59842  
2 C -0.18196  
3 C -0.21618  
4 C -0.32841  
5 C 0.18927  
6 O -0.68089  
7 H 0.47223  
8 H 0.17545  
9 H 0.18844  
10 H 0.19023  
11 H 0.18096  
12 H 0.20486  
13 H 0.20486  
14 H 0.19956  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999343834 - -10.022995915
2 C1 Val(2S) 1.085955078 - -0.247676755
3 C1 Ryd(3S) 0.001565350 - 0.730396846
4 C1 Ryd(4S) 0.000101868 - 0.790790659
5 C1 Ryd(5S) 0.000000839 - 23.128064972
6 C1 Val(2p) 1.111293904 - -0.089000049
7 C1 Ryd(4p) 0.001786656 - 0.524626033
8 C1 Ryd(3p) 0.000232466 - 0.281347531
9 C1 Ryd(5p) 0.000078391 - 3.130521883
10 C1 Val(2p) 1.188655921 - -0.090279713
11 C1 Ryd(4p) 0.002282564 - 0.580211896
12 C1 Ryd(3p) 0.000069905 - 0.299193019
13 C1 Ryd(5p) 0.000062378 - 3.240948554
14 C1 Val(2p) 1.201298833 - -0.093531053
15 C1 Ryd(4p) 0.000483479 - 0.507896476
16 C1 Ryd(3p) 0.000029952 - 0.258766701
17 C1 Ryd(5p) 0.000072034 - 3.097589002
18 C1 Ryd(3d) 0.000758267 - 1.858850913
19 C1 Ryd(4d) 0.000091132 - 2.810053312
20 C1 Ryd(3d) 0.001356333 - 1.864743186
21 C1 Ryd(4d) 0.000003646 - 2.809225905
22 C1 Ryd(3d) 0.000566121 - 1.678860519
23 C1 Ryd(4d) 0.000007964 - 2.637090630
24 C1 Ryd(3d) 0.001005471 - 2.018163970
25 C1 Ryd(4d) 0.000182060 - 2.985686145
26 C1 Ryd(3d) 0.001087161 - 1.929092135
27 C1 Ryd(4d) 0.000052936 - 2.955380025
28 C2 Cor(1S) 1.999108360 - -10.024873133
29 C2 Val(2S) 0.958279388 - -0.173499287
30 C2 Ryd(3S) 0.002030689 - 0.926759747
31 C2 Ryd(4S) 0.000240207 - 0.933902343
32 C2 Ryd(5S) 0.000006252 - 22.056096208
33 C2 Val(2p) 1.044529326 - -0.041788402
34 C2 Ryd(4p) 0.003716866 - 0.772288430
35 C2 Ryd(3p) 0.000456707 - 0.525699878
36 C2 Ryd(5p) 0.000176758 - 3.485465933
37 C2 Val(2p) 1.143513638 - -0.043383486
38 C2 Ryd(4p) 0.003689686 - 0.849664638
39 C2 Ryd(3p) 0.000203005 - 0.320321275
40 C2 Ryd(5p) 0.000132926 - 3.529311164
41 C2 Val(2p) 1.018278774 - -0.101977728
42 C2 Ryd(4p) 0.002725082 - 0.481513105
43 C2 Ryd(3p) 0.000331278 - 0.352334438
44 C2 Ryd(5p) 0.000052315 - 2.776609100
45 C2 Ryd(3d) 0.001019652 - 2.252964737
46 C2 Ryd(4d) 0.000179110 - 3.171157427
47 C2 Ryd(3d) 0.000484162 - 1.815392466
48 C2 Ryd(4d) 0.000082753 - 2.721889951
49 C2 Ryd(3d) 0.000164546 - 1.709760276
50 C2 Ryd(4d) 0.000069981 - 2.541343665
51 C2 Ryd(3d) 0.000707073 - 2.197264082
52 C2 Ryd(4d) 0.000657677 - 3.232367517
53 C2 Ryd(3d) 0.000960944 - 2.070825401
54 C2 Ryd(4d) 0.000161629 - 2.920040852
55 C3 Cor(1S) 1.999022190 - -10.023374474
56 C3 Val(2S) 0.948635130 - -0.159794962
57 C3 Ryd(3S) 0.002792144 - 0.925967032
58 C3 Ryd(4S) 0.000156050 - 1.248415820
59 C3 Ryd(5S) 0.000007647 - 21.589868028
60 C3 Val(2p) 1.064534114 - -0.048851363
61 C3 Ryd(4p) 0.004966014 - 0.820493620
62 C3 Ryd(3p) 0.000379204 - 0.591405635
63 C3 Ryd(5p) 0.000120377 - 3.553441583
64 C3 Val(2p) 1.162767408 - -0.051793104
65 C3 Ryd(4p) 0.005517339 - 0.971603782
66 C3 Ryd(3p) 0.000283222 - 0.398078587
67 C3 Ryd(5p) 0.000120045 - 3.384533584
68 C3 Val(2p) 1.020775294 - -0.103324746
69 C3 Ryd(4p) 0.000908689 - 0.506613097
70 C3 Ryd(3p) 0.000297487 - 0.336513163
71 C3 Ryd(5p) 0.000039119 - 2.792604525
72 C3 Ryd(3d) 0.000947461 - 2.234361879
73 C3 Ryd(4d) 0.000240398 - 3.221930723
74 C3 Ryd(3d) 0.000742381 - 1.726002797
75 C3 Ryd(4d) 0.000015112 - 2.776953997
76 C3 Ryd(3d) 0.000210145 - 1.617065341
77 C3 Ryd(4d) 0.000041372 - 2.621187295
78 C3 Ryd(3d) 0.000574480 - 2.320535209
79 C3 Ryd(4d) 0.000917553 - 3.443914145
80 C3 Ryd(3d) 0.001072070 - 2.071963522
81 C3 Ryd(4d) 0.000096993 - 3.069871094
82 C4 Cor(1S) 1.999043857 - -10.025457289
83 C4 Val(2S) 0.958585618 - -0.174829729
84 C4 Ryd(4S) 0.002479866 - 1.008413619
85 C4 Ryd(3S) 0.000154638 - 0.840400834
86 C4 Ryd(5S) 0.000003761 - 21.932464702
87 C4 Val(2p) 1.076910219 - -0.062863812
88 C4 Ryd(4p) 0.006073800 - 0.905365567
89 C4 Ryd(3p) 0.000255757 - 0.616093529
90 C4 Ryd(5p) 0.000124738 - 3.363416739
91 C4 Val(2p) 1.163051228 - -0.064708328
92 C4 Ryd(4p) 0.003431037 - 1.105611810
93 C4 Ryd(3p) 0.000600208 - 0.559851828
94 C4 Ryd(5p) 0.000149736 - 3.207251804
95 C4 Val(2p) 1.109729287 - -0.113522013
96 C4 Ryd(4p) 0.001803551 - 0.517374789
97 C4 Ryd(3p) 0.000548469 - 0.346584225
98 C4 Ryd(5p) 0.000069321 - 2.727027920
99 C4 Ryd(3d) 0.001068576 - 2.254634760
100 C4 Ryd(4d) 0.000312498 - 3.456873496
101 C4 Ryd(3d) 0.000712917 - 1.466813076
102 C4 Ryd(4d) 0.000027309 - 3.013375502
103 C4 Ryd(3d) 0.000386105 - 1.344109068
104 C4 Ryd(4d) 0.000047537 - 2.887043908
105 C4 Ryd(3d) 0.000691660 - 2.130662607
106 C4 Ryd(4d) 0.000780902 - 3.592327087
107 C4 Ryd(3d) 0.001336151 - 1.963062019
108 C4 Ryd(4d) 0.000035445 - 3.315496207
109 C5 Cor(1S) 1.998922624 - -10.103270822
110 C5 Val(2S) 0.912736802 - -0.187974692
111 C5 Ryd(3S) 0.003632761 - 0.957426882
112 C5 Ryd(4S) 0.000141970 - 1.359416551
113 C5 Ryd(5S) 0.000026969 - 21.009112236
114 C5 Val(2p) 0.801946127 - -0.039475793
115 C5 Ryd(4p) 0.009597489 - 0.908723587
116 C5 Ryd(3p) 0.000595713 - 0.342542124
117 C5 Ryd(5p) 0.000163751 - 2.990925365
118 C5 Val(2p) 1.095216395 - -0.071761613
119 C5 Ryd(4p) 0.002906235 - 0.962395501
120 C5 Ryd(3p) 0.000362268 - 0.351201796
121 C5 Ryd(5p) 0.000221053 - 3.038767492
122 C5 Val(2p) 0.975820675 - -0.125847552
123 C5 Ryd(4p) 0.002556409 - 0.522760557
124 C5 Ryd(3p) 0.000269464 - 0.305375726
125 C5 Ryd(5p) 0.000087761 - 2.651937816
126 C5 Ryd(3d) 0.001230659 - 2.703798514
127 C5 Ryd(4d) 0.000280457 - 2.905974778
128 C5 Ryd(3d) 0.001327163 - 2.111064912
129 C5 Ryd(4d) 0.000034855 - 2.315909620
130 C5 Ryd(3d) 0.000182303 - 1.932630348
131 C5 Ryd(4d) 0.000059653 - 2.200946013
132 C5 Ryd(3d) 0.001097479 - 2.667618095
133 C5 Ryd(4d) 0.000323335 - 2.929023834
134 C5 Ryd(3d) 0.000793643 - 2.334067921
135 C5 Ryd(4d) 0.000195169 - 2.605533991
136 O6 Cor(1S) 1.999765536 - -18.955769209
137 O6 Val(2S) 1.661501913 - -0.923342523
138 O6 Ryd(3S) 0.000457916 - 0.902875741
139 O6 Ryd(4S) 0.000083795 - 2.762972008
140 O6 Ryd(5S) 0.000000266 - 49.131054339
141 O6 Val(2p) 1.607385151 - -0.340573533
142 O6 Ryd(3p) 0.001281482 - 0.535129779
143 O6 Ryd(4p) 0.000234757 - 1.441210648
144 O6 Ryd(5p) 0.000030656 - 4.736161501
145 O6 Val(2p) 1.523506403 - -0.311539462
146 O6 Ryd(3p) 0.002163308 - 0.781080887
147 O6 Ryd(4p) 0.000098569 - 1.559387111
148 O6 Ryd(5p) 0.000005284 - 4.793427407
149 O6 Val(2p) 1.866263331 - -0.329698131
150 O6 Ryd(3p) 0.002577084 - 0.492242376
151 O6 Ryd(4p) 0.000035563 - 1.247595183
152 O6 Ryd(5p) 0.000010309 - 4.511600809
153 O6 Ryd(3d) 0.003342857 - 1.795465840
154 O6 Ryd(4d) 0.000038238 - 6.993550230
155 O6 Ryd(3d) 0.002458404 - 1.704764184
156 O6 Ryd(4d) 0.000021091 - 6.872000975
157 O6 Ryd(3d) 0.000878280 - 1.471651541
158 O6 Ryd(4d) 0.000011992 - 6.733252877
159 O6 Ryd(3d) 0.005398179 - 2.066516362
160 O6 Ryd(4d) 0.000052604 - 7.038298529
161 O6 Ryd(3d) 0.003277900 - 1.728653406
162 O6 Ryd(4d) 0.000005527 - 6.847805440
163 H7 Val(1S) 0.525110350 - 0.088586102
164 H7 Ryd(2S) 0.000897287 - 0.828881791
165 H7 Ryd(3S) 0.000396539 - 1.952661413
166 H7 Ryd(2p) 0.000380802 - 2.072619813
167 H7 Ryd(2p) 0.000217293 - 2.919446906
168 H7 Ryd(2p) 0.000765347 - 1.902984369
169 H8 Val(1S) 0.822746712 - 0.010917578
170 H8 Ryd(2S) 0.000994497 - 0.862267238
171 H8 Ryd(3S) 0.000108016 - 2.017863920
172 H8 Ryd(2p) 0.000057907 - 2.448293397
173 H8 Ryd(2p) 0.000444197 - 2.924207820
174 H8 Ryd(2p) 0.000201088 - 1.865646371
175 H9 Val(1S) 0.807435163 - 0.026078267
176 H9 Ryd(2S) 0.003371148 - 0.329261567
177 H9 Ryd(3S) 0.000128341 - 2.287531983
178 H9 Ryd(2p) 0.000080512 - 2.531507517
179 H9 Ryd(2p) 0.000320182 - 2.912742504
180 H9 Ryd(2p) 0.000227087 - 1.910682398
181 H10 Val(1S) 0.807483397 - 0.041139176
182 H10 Ryd(2S) 0.001462144 - 1.063535099
183 H10 Ryd(3S) 0.000088509 - 1.903325382
184 H10 Ryd(2p) 0.000088520 - 2.535704565
185 H10 Ryd(2p) 0.000466527 - 2.890398225
186 H10 Ryd(2p) 0.000181229 - 1.916598637
187 H11 Val(1S) 0.817134790 - 0.040686583
188 H11 Ryd(2S) 0.001033253 - 0.998468996
189 H11 Ryd(3S) 0.000123259 - 1.949108090
190 H11 Ryd(2p) 0.000096629 - 2.437517429
191 H11 Ryd(2p) 0.000444927 - 2.872137287
192 H11 Ryd(2p) 0.000203125 - 1.925101727
193 H12 Val(1S) 0.793634573 - 0.031350319
194 H12 Ryd(2S) 0.000956990 - 0.570491531
195 H12 Ryd(3S) 0.000090608 - 2.221048863
196 H12 Ryd(2p) 0.000156963 - 2.252239548
197 H12 Ryd(2p) 0.000112442 - 2.038684565
198 H12 Ryd(2p) 0.000189135 - 2.486500343
199 H13 Val(1S) 0.793634248 - 0.031350083
200 H13 Ryd(2S) 0.000957040 - 0.570491962
201 H13 Ryd(3S) 0.000090609 - 2.221051172
202 H13 Ryd(2p) 0.000156960 - 2.252212629
203 H13 Ryd(2p) 0.000112440 - 2.038646006
204 H13 Ryd(2p) 0.000189143 - 2.486552120
205 H14 Val(1S) 0.798761891 - 0.033292789
206 H14 Ryd(2S) 0.001096479 - 0.750780397
207 H14 Ryd(3S) 0.000080052 - 2.030226317
208 H14 Ryd(2p) 0.000129068 - 2.109677021
209 H14 Ryd(2p) 0.000267844 - 2.812392362
210 H14 Ryd(2p) 0.000102207 - 1.924774196

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.76%)p2.25(69.15%)d0.00(0.10%) 1.004088899 - -0.101272971
2 BD(1)C2(C1) 2s(33.44%)p1.99(66.48%)d0.00(0.08%) 0.991168171 - -0.095529148
3 BD(1)C1(H12) 1s(22.85%)p3.37(77.06%)d0.00(0.09%) 1.196478155 - -0.134879341
4 BD(1)H12(C1) 12s(99.98%)p0.00(0.02%) 0.793830212 - 0.033186496
5 BD(1)C1(H13) 1s(22.85%)p3.37(77.06%)d0.00(0.09%) 1.196478013 - -0.134879360
6 BD(1)H13(C1) 13s(99.98%)p0.00(0.02%) 0.793829886 - 0.033186337
7 BD(1)C1(H14) 1s(23.62%)p3.23(76.30%)d0.00(0.08%) 1.196634385 - -0.134553920
8 BD(1)H14(C1) 14s(99.97%)p0.00(0.03%) 0.798973833 - 0.035203045
9 BD(1)C2(C3) 2s(39.46%)p1.53(60.43%)d0.00(0.11%) 0.984801433 - -0.026305873
10 BD(1)C3(C2) 3s(39.49%)p1.53(60.42%)d0.00(0.09%) 1.011699279 - -0.043208306
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.020147526 - -0.103717535
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.021848219 - -0.104470490
13 BD(1)C2(H11) 2s(27.13%)p2.68(72.81%)d0.00(0.06%) 1.176054291 - -0.115113931
14 BD(1)H11(C2) 11s(99.95%)p0.00(0.05%) 0.817536701 - 0.043880093
15 BD(1)C3(C4) 3s(33.73%)p1.96(66.18%)d0.00(0.09%) 0.984648817 - -0.076039517
16 BD(1)C4(C3) 4s(35.32%)p1.83(64.60%)d0.00(0.08%) 1.005980287 - -0.080183479
17 BD(1)C3(H10) 3s(26.83%)p2.73(73.12%)d0.00(0.05%) 1.184895596 - -0.121021176
18 BD(1)H10(C3) 10s(99.95%)p0.00(0.05%) 0.807891104 - 0.044689387
19 BD(1)C4(C5) 4s(37.19%)p1.69(62.70%)d0.00(0.11%) 1.014600936 - -0.067686190
20 BD(1)C5(C4) 5s(43.87%)p1.28(56.03%)d0.00(0.10%) 0.988405890 - -0.051567835
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.111959937 - -0.115882387
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.92%)d0.00(0.08%) 0.978180316 - -0.129138363
23 BD(1)C4(H9) 4s(27.48%)p2.64(72.44%)d0.00(0.08%) 1.184031960 - -0.131560641
24 BD(1)H9(C4) 9s(99.97%)p0.00(0.03%) 0.807665075 - 0.029590713
25 BD(1)C5(O6) 5s(25.92%)p2.85(73.97%)d0.00(0.12%) 0.656496692 - -0.068243674
26 BD(1)O6(C5) 6s(34.01%)p1.93(65.67%)d0.01(0.32%) 1.353415502 - -0.504166025
27 BD(1)C5(H8) 5s(30.35%)p2.29(69.58%)d0.00(0.07%) 1.175014878 - -0.149980614
28 BD(1)H8(C5) 8s(99.95%)p0.00(0.05%) 0.823143508 - 0.014149644
29 BD(1)O6(H7) 6s(20.89%)p3.77(78.77%)d0.02(0.34%) 1.472140492 - -0.452902191
30 BD(1)H7(O6) 7s(99.96%)p0.00(0.04%) 0.525293170 - 0.095888975
31 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999341305 - -10.022900776
32 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999112109 - -10.025096052
33 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999023636 - -10.023489481
34 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999045418 - -10.025695182
35 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998929974 - -10.103483035
36 CR(1)O6 s(100.00%) 1.999764994 - -18.956234455
37 LP(1)O6 s(45.02%)p1.22(54.86%)d0.00(0.13%) 1.981184124 - -0.617048794
38 LP(2)O6 s(0.00%)p1.00(99.83%)d0.00(0.17%) 1.870070040 - -0.332346608
39 RY*(1)C1 s(6.31%)p14.10(88.96%)d0.75(4.73%) 0.003137097 - 0.758292405
40 RY*(2)C1 s(0.00%)p1.00(54.26%)d0.84(45.74%) 0.000889246 - 1.208607671
41 RY*(3)C1 s(44.12%)p0.95(41.97%)d0.32(13.91%) 0.000797996 - 1.596401449
42 RY*(4)C1 s(17.03%)p1.49(25.42%)d3.38(57.55%) 0.000314444 - 0.925033444
43 RY*(5)C1 s(3.61%)p14.00(50.53%)d12.71(45.86%) 0.000190930 - 1.089245102
44 RY*(6)C1 s(13.13%)p4.01(52.66%)d2.61(34.21%) 0.000028589 - 0.888367189
45 RY*(7)C1 s(99.25%)p0.01(0.56%)d0.00(0.18%) 0.000000112 - 23.056016998
46 RY*(8)C1 s(0.23%)p99.99(98.91%)d3.69(0.86%) 0.000002273 - 0.302029774
47 RY*(9)C1 s(65.96%)p0.24(15.58%)d0.28(18.45%) 0.000006544 - 1.034759717
48 RY*(10)C1 s(2.14%)p42.04(89.86%)d3.74(8.00%) 0.000003904 - 2.156103496
49 RY*(11)C1 s(0.00%)p1.00(99.86%)d0.00(0.14%) 0.000000896 - 0.259470731
50 RY*(12)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000001629 - 2.872190117
51 RY*(13)C1 s(4.01%)p23.22(93.12%)d0.72(2.87%) 0.000006408 - 2.733089134
52 RY*(14)C1 s(0.19%)p18.06(3.50%)d99.99(96.31%) 0.000000328 - 3.372203883
53 RY*(15)C1 s(0.00%)p1.00(45.47%)d1.20(54.53%) 0.000004401 - 1.465850232
54 RY*(16)C1 s(0.00%)p1.00(0.14%)d99.99(99.86%) 0.000000412 - 2.726520093
55 RY*(17)C1 s(0.00%)p1.00(0.40%)d99.99(99.60%) 0.000008366 - 1.684134658
56 RY*(18)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000004747 - 2.634910327
57 RY*(19)C1 s(13.97%)p1.05(14.68%)d5.11(71.35%) 0.000001572 - 1.913356570
58 RY*(20)C1 s(23.20%)p0.24(5.60%)d3.07(71.21%) 0.000002975 - 2.635614756
59 RY*(21)C1 s(5.41%)p2.02(10.94%)d15.46(83.65%) 0.000000319 - 1.834626361
60 RY*(22)C1 s(1.36%)p5.90(8.02%)d66.69(90.63%) 0.000000596 - 2.955679084
61 RY*(1)C2 s(6.04%)p13.96(84.35%)d1.59(9.61%) 0.005359652 - 1.098273806
62 RY*(2)C2 s(0.00%)p1.00(91.10%)d0.10(8.90%) 0.001897389 - 0.642603944
63 RY*(3)C2 s(8.70%)p9.96(86.67%)d0.53(4.63%) 0.001755673 - 1.129344317
64 RY*(4)C2 s(54.06%)p0.57(31.08%)d0.27(14.86%) 0.000643468 - 1.712331154
65 RY*(5)C2 s(11.49%)p4.15(47.72%)d3.55(40.78%) 0.000478631 - 2.279105108
66 RY*(6)C2 s(21.72%)p0.69(14.98%)d2.91(63.30%) 0.000168537 - 1.443039218
67 RY*(7)C2 s(0.00%)p1.00(5.58%)d16.91(94.42%) 0.000139146 - 3.112057524
68 RY*(8)C2 s(46.47%)p0.25(11.72%)d0.90(41.81%) 0.000096989 - 1.553523815
69 RY*(9)C2 s(5.43%)p2.57(13.93%)d14.86(80.65%) 0.000059528 - 2.777253167
70 RY*(10)C2 s(4.90%)p7.63(37.39%)d11.78(57.71%) 0.000040658 - 1.898287492
71 RY*(11)C2 s(0.00%)p1.00(98.91%)d0.01(1.09%) 0.000002831 - 0.352777081
72 RY*(12)C2 s(0.00%)p1.00(98.59%)d0.01(1.41%) 0.000000320 - 2.823442185
73 RY*(13)C2 s(98.70%)p0.01(0.53%)d0.01(0.77%) 0.000001995 - 21.702821124
74 RY*(14)C2 s(0.56%)p99.99(86.00%)d23.87(13.43%) 0.000007355 - 0.666165000
75 RY*(15)C2 s(26.43%)p2.21(58.38%)d0.57(15.19%) 0.000010143 - 2.492747011
76 RY*(16)C2 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000001192 - 1.278971880
77 RY*(17)C2 s(0.00%)p1.00(1.66%)d59.32(98.34%) 0.000000176 - 1.676919734
78 RY*(18)C2 s(0.00%)p1.00(4.20%)d22.83(95.80%) 0.000000309 - 2.513810451
79 RY*(19)C2 s(4.43%)p0.80(3.55%)d20.76(92.02%) 0.000001624 - 2.836911712
80 RY*(20)C2 s(0.29%)p99.99(92.89%)d23.73(6.82%) 0.000004306 - 2.211892316
81 RY*(21)C2 s(9.74%)p2.39(23.24%)d6.88(67.02%) 0.000003974 - 2.037868460
82 RY*(22)C2 s(1.02%)p7.71(7.84%)d89.57(91.14%) 0.000001360 - 3.383066639
83 RY*(1)C3 s(6.88%)p12.06(82.94%)d1.48(10.18%) 0.006481715 - 1.077288718
84 RY*(2)C3 s(1.77%)p54.27(96.02%)d1.25(2.21%) 0.004300859 - 0.982072948
85 RY*(3)C3 s(63.57%)p0.41(25.94%)d0.17(10.49%) 0.000894224 - 1.835807906
86 RY*(4)C3 s(0.00%)p1.00(29.45%)d2.40(70.55%) 0.000853308 - 1.550746531
87 RY*(5)C3 s(9.79%)p2.35(23.04%)d6.86(67.17%) 0.000431985 - 1.715037516
88 RY*(6)C3 s(0.00%)p1.00(72.09%)d0.39(27.91%) 0.000321424 - 0.700853768
89 RY*(7)C3 s(20.88%)p1.47(30.71%)d2.32(48.41%) 0.000310957 - 1.874547583
90 RY*(8)C3 s(6.31%)p13.05(82.38%)d1.79(11.31%) 0.000192020 - 1.008723924
91 RY*(9)C3 s(32.73%)p0.38(12.41%)d1.68(54.86%) 0.000120004 - 1.590818371
92 RY*(10)C3 s(18.45%)p3.10(57.25%)d1.32(24.29%) 0.000060100 - 3.176961030
93 RY*(11)C3 s(4.91%)p3.45(16.98%)d15.90(78.11%) 0.000045682 - 3.503428290
94 RY*(12)C3 s(1.89%)p19.33(36.58%)d32.53(61.53%) 0.000012790 - 1.419070129
95 RY*(13)C3 s(12.36%)p1.34(16.51%)d5.76(71.14%) 0.000011646 - 3.039133709
96 RY*(14)C3 s(14.22%)p3.11(44.26%)d2.92(41.52%) 0.000007136 - 2.881636102
97 RY*(15)C3 s(93.46%)p0.04(4.10%)d0.03(2.43%) 0.000002061 - 19.677771777
98 RY*(16)C3 s(0.00%)p1.00(0.38%)d99.99(99.62%) 0.000006032 - 2.594745704
99 RY*(17)C3 s(3.40%)p17.36(59.02%)d11.06(37.58%) 0.000010381 - 2.791008920
100 RY*(18)C3 s(0.00%)p1.00(5.25%)d18.03(94.75%) 0.000000006 - 2.621079737
101 RY*(19)C3 s(0.00%)p1.00(98.99%)d0.01(1.01%) 0.000000257 - 2.830347875
102 RY*(20)C3 s(0.00%)p1.00(89.75%)d0.11(10.25%) 0.000000110 - 0.521314841
103 RY*(21)C3 s(0.00%)p1.00(4.14%)d23.16(95.86%) 0.000000243 - 1.558998318
104 RY*(22)C3 s(9.33%)p1.30(12.16%)d8.42(78.51%) 0.000000954 - 3.253021080
105 RY*(1)C4 s(7.70%)p10.98(84.57%)d1.00(7.73%) 0.004964363 - 1.156889404
106 RY*(2)C4 s(3.38%)p25.90(87.66%)d2.64(8.95%) 0.004527136 - 1.117132085
107 RY*(3)C4 s(0.00%)p1.00(59.80%)d0.67(40.20%) 0.001150719 - 1.081373328
108 RY*(4)C4 s(57.89%)p0.56(32.39%)d0.17(9.72%) 0.000897267 - 1.674631233
109 RY*(5)C4 s(21.92%)p1.29(28.22%)d2.27(49.85%) 0.000517642 - 1.504914344
110 RY*(6)C4 s(2.31%)p10.64(24.56%)d31.68(73.13%) 0.000235133 - 2.539134719
111 RY*(7)C4 s(0.00%)p1.00(31.38%)d2.19(68.62%) 0.000211614 - 1.306187405
112 RY*(8)C4 s(12.55%)p1.40(17.57%)d5.57(69.88%) 0.000089825 - 3.297682783
113 RY*(9)C4 s(22.06%)p2.81(62.10%)d0.72(15.83%) 0.000091874 - 1.469167515
114 RY*(10)C4 s(18.97%)p2.33(44.26%)d1.94(36.77%) 0.000056605 - 1.627038370
115 RY*(11)C4 s(2.99%)p16.18(48.45%)d16.22(48.55%) 0.000032172 - 2.102386785
116 RY*(12)C4 s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.000000024 - 2.809408983
117 RY*(13)C4 s(38.80%)p1.30(50.62%)d0.27(10.58%) 0.000001123 - 1.070072233
118 RY*(14)C4 s(2.57%)p30.95(79.49%)d6.99(17.94%) 0.000000932 - 2.616914428
119 RY*(15)C4 s(98.27%)p0.00(0.38%)d0.01(1.35%) 0.000001487 - 21.510491462
120 RY*(16)C4 s(0.00%)p1.00(0.78%)d99.99(99.22%) 0.000000944 - 2.670025336
121 RY*(17)C4 s(0.00%)p1.00(11.26%)d7.88(88.74%) 0.000000180 - 1.229669373
122 RY*(18)C4 s(0.00%)p1.00(7.96%)d11.57(92.04%) 0.000000087 - 2.861447170
123 RY*(19)C4 s(2.97%)p9.73(28.87%)d22.99(68.17%) 0.000009250 - 1.886913894
124 RY*(20)C4 s(7.42%)p0.75(5.53%)d11.73(87.05%) 0.000006071 - 3.291753295
125 RY*(21)C4 s(0.00%)p1.00(88.91%)d0.12(11.09%) 0.000000992 - 0.346577650
126 RY*(22)C4 s(0.20%)p28.00(5.57%)d99.99(94.23%) 0.000000212 - 3.364070010
127 RY*(1)C5 s(4.17%)p22.22(92.59%)d0.78(3.24%) 0.005834413 - 0.897012399
128 RY*(2)C5 s(7.06%)p11.32(79.91%)d1.85(13.03%) 0.003394337 - 1.182374585
129 RY*(3)C5 s(0.00%)p1.00(34.00%)d1.94(66.00%) 0.001712357 - 1.500861251
130 RY*(4)C5 s(33.35%)p1.05(35.11%)d0.95(31.53%) 0.001067253 - 1.572874902
131 RY*(5)C5 s(16.94%)p1.98(33.59%)d2.92(49.47%) 0.000637620 - 2.679301275
132 RY*(6)C5 s(0.00%)p1.00(64.81%)d0.54(35.19%) 0.000445350 - 0.963071252
133 RY*(7)C5 s(22.06%)p1.75(38.67%)d1.78(39.27%) 0.000367996 - 1.807809185
134 RY*(8)C5 s(21.90%)p1.34(29.42%)d2.22(48.68%) 0.000113056 - 2.174364682
135 RY*(9)C5 s(41.55%)p0.26(10.98%)d1.14(47.47%) 0.000067445 - 1.292178359
136 RY*(10)C5 s(4.24%)p13.27(56.25%)d9.32(39.51%) 0.000040902 - 1.341764656
137 RY*(11)C5 s(0.00%)p1.00(99.54%)d0.00(0.46%) 0.000000081 - 0.288312446
138 RY*(12)C5 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000007 - 2.730007041
139 RY*(13)C5 s(1.59%)p28.06(44.68%)d33.75(53.73%) 0.000003628 - 2.132048769
140 RY*(14)C5 s(5.39%)p16.01(86.32%)d1.54(8.29%) 0.000007093 - 3.043158944
141 RY*(15)C5 s(0.93%)p30.54(28.42%)d75.91(70.65%) 0.000002857 - 2.953562805
142 RY*(16)C5 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000000003 - 2.310751539
143 RY*(17)C5 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000000036 - 2.045505471
144 RY*(18)C5 s(0.00%)p1.00(1.65%)d59.44(98.35%) 0.000000133 - 2.205406840
145 RY*(19)C5 s(95.24%)p0.02(1.91%)d0.03(2.85%) 0.000000824 - 20.230437119
146 RY*(20)C5 s(13.52%)p2.76(37.31%)d3.64(49.17%) 0.000002712 - 2.433976669
147 RY*(21)C5 s(19.87%)p0.53(10.60%)d3.50(69.53%) 0.000001717 - 2.171686179
148 RY*(22)C5 s(12.06%)p1.22(14.66%)d6.08(73.28%) 0.000001611 - 2.124770341
149 RY*(1)O6 s(0.00%)p1.00(94.52%)d0.06(5.48%) 0.002169394 - 0.649301880
150 RY*(2)O6 s(1.80%)p52.22(94.13%)d2.26(4.07%) 0.001653786 - 0.995477701
151 RY*(3)O6 s(30.61%)p1.71(52.26%)d0.56(17.13%) 0.000251555 - 1.197190150
152 RY*(4)O6 s(8.92%)p0.76(6.82%)d9.45(84.27%) 0.000113629 - 2.164452285
153 RY*(5)O6 s(11.32%)p3.82(43.26%)d4.01(45.41%) 0.000060304 - 1.248822471
154 RY*(6)O6 s(1.53%)p32.10(49.19%)d32.16(49.28%) 0.000028835 - 1.622370949
155 RY*(7)O6 s(0.00%)p1.00(98.16%)d0.02(1.84%) 0.000011156 - 1.279321652
156 RY*(8)O6 s(33.98%)p1.82(61.96%)d0.12(4.06%) 0.000003975 - 1.237761497
157 RY*(9)O6 s(0.08%)p99.99(99.56%)d4.80(0.36%) 0.000003083 - 4.605646391
158 RY*(10)O6 s(89.23%)p0.06(5.04%)d0.06(5.73%) 0.000000739 - 2.572201220
159 RY*(11)O6 s(10.35%)p6.06(62.66%)d2.61(26.99%) 0.000000994 - 1.580838433
160 RY*(12)O6 s(0.00%)p1.00(100.00%) 0.000002662 - 4.486696419
161 RY*(13)O6 s(99.93%)p0.00(0.04%)d0.00(0.03%) 0.000000019 - 49.098750266
162 RY*(14)O6 s(2.19%)p0.94(2.05%)d43.68(95.76%) 0.000000252 - 6.597714360
163 RY*(15)O6 s(0.00%)p1.00(4.96%)d19.16(95.04%) 0.000000000 - 1.708628295
164 RY*(16)O6 s(0.00%)p1.00(1.32%)d74.71(98.68%) 0.000000000 - 6.774902248
165 RY*(17)O6 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000002803 - 1.472531088
166 RY*(18)O6 s(0.00%)p1.00(1.16%)d85.54(98.84%) 0.000000002 - 6.664374860
167 RY*(19)O6 s(8.69%)p3.11(27.01%)d7.40(64.30%) 0.000001473 - 1.925890338
168 RY*(20)O6 s(0.54%)p3.33(1.80%)d99.99(97.66%) 0.000000544 - 6.825515570
169 RY*(21)O6 s(0.87%)p99.99(94.56%)d5.24(4.56%) 0.000005860 - 4.619856179
170 RY*(22)O6 s(0.05%)p7.36(0.36%)d99.99(99.59%) 0.000000179 - 6.820228138
171 RY*(1)H7 s(83.13%)p0.20(16.87%) 0.001047961 - 1.120274492
172 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000765347 - 1.902984357
173 RY*(3)H7 s(91.93%)p0.09(8.07%) 0.000415402 - 1.807098656
174 RY*(4)H7 s(21.11%)p3.74(78.89%) 0.000241734 - 2.091883836
175 RY*(5)H7 s(3.86%)p24.91(96.14%) 0.000004005 - 2.747050078
176 RY*(1)H8 s(99.98%)p0.00(0.02%) 0.001000965 - 0.855785165
177 RY*(2)H8 s(0.00%)p1.00(100.00%) 0.000201088 - 1.865646372
178 RY*(3)H8 s(89.88%)p0.11(10.12%) 0.000112459 - 2.172439425
179 RY*(4)H8 s(9.66%)p9.35(90.34%) 0.000072723 - 2.461499447
180 RY*(5)H8 s(0.53%)p99.99(99.47%) 0.000021673 - 2.759676273
181 RY*(1)H9 s(99.86%)p0.00(0.14%) 0.003392994 - 0.331905686
182 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000227087 - 1.910682397
183 RY*(3)H9 s(91.83%)p0.09(8.17%) 0.000134271 - 2.329125631
184 RY*(4)H9 s(7.39%)p12.54(92.61%) 0.000067823 - 2.871966009
185 RY*(5)H9 s(0.95%)p99.99(99.05%) 0.000075183 - 2.524533800
186 RY*(1)H10 s(99.41%)p0.01(0.59%) 0.001481422 - 1.047580322
187 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000181229 - 1.916598637
188 RY*(3)H10 s(68.24%)p0.47(31.76%) 0.000105872 - 2.335246470
189 RY*(4)H10 s(13.51%)p6.40(86.49%) 0.000071098 - 2.472968358
190 RY*(5)H10 s(18.90%)p4.29(81.10%) 0.000039601 - 2.533617908
191 RY*(1)H11 s(99.49%)p0.01(0.51%) 0.001044736 - 0.998205588
192 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000203125 - 1.925101727
193 RY*(3)H11 s(90.94%)p0.10(9.06%) 0.000131944 - 2.160401362
194 RY*(4)H11 s(0.51%)p99.99(99.49%) 0.000080280 - 2.443416341
195 RY*(5)H11 s(9.11%)p9.98(90.89%) 0.000039197 - 2.652015001
196 RY*(1)H12 s(96.93%)p0.03(3.07%) 0.000987853 - 0.653449186
197 RY*(2)H12 s(47.30%)p1.11(52.70%) 0.000128104 - 2.030178632
198 RY*(3)H12 s(0.49%)p99.99(99.51%) 0.000097614 - 1.942318329
199 RY*(4)H12 s(44.05%)p1.27(55.95%) 0.000062885 - 2.182105140
200 RY*(5)H12 s(11.25%)p7.89(88.75%) 0.000034041 - 2.759077387
201 RY*(1)H13 s(96.93%)p0.03(3.07%) 0.000987906 - 0.653447241
202 RY*(2)H13 s(47.30%)p1.11(52.70%) 0.000128106 - 2.030169999
203 RY*(3)H13 s(0.49%)p99.99(99.51%) 0.000097614 - 1.942310085
204 RY*(4)H13 s(44.05%)p1.27(55.95%) 0.000062886 - 2.182123784
205 RY*(5)H13 s(11.25%)p7.89(88.75%) 0.000034042 - 2.759066526
206 RY*(1)H14 s(96.20%)p0.04(3.80%) 0.001138706 - 0.819212925
207 RY*(2)H14 s(30.22%)p2.31(69.78%) 0.000112228 - 2.073665515
208 RY*(3)H14 s(0.00%)p1.00(100.00%) 0.000102207 - 1.924774195
209 RY*(4)H14 s(57.80%)p0.73(42.20%) 0.000075687 - 2.338771737
210 RY*(5)H14 s(15.81%)p5.32(84.19%) 0.000034881 - 2.469515665

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.986722500 - -0.630256762
2 BD(1)C1-H12 3, 4 1.978194985 - -0.494397792
3 BD(1)C1-H13 5, 6 1.978193659 - -0.494396901
4 BD(1)C1-H14 7, 8 1.988395549 - -0.498044636
5 BD(1)C2-C3 9, 10 1.984073441 - -0.735682114
6 BD(2)C2-C3 11, 12 1.915838027 - -0.262106439
7 BD(1)C2-H11 13, 14 1.973132698 - -0.501521569
8 BD(1)C3-C4 15, 16 1.973918464 - -0.659944042
9 BD(1)C3-H10 17, 18 1.971516766 - -0.503871421
10 BD(1)C4-C5 19, 20 1.987875845 - -0.756803144
11 BD(2)C4-C5 21, 22 1.911837321 - -0.279512746
12 BD(1)C4-H9 23, 24 1.972363329 - -0.516712197
13 BD(1)C5-O6 25, 26 1.995347941 - -0.915820571
14 BD(1)C5-H8 27, 28 1.974844344 - -0.536166990
15 BD(1)O6-H7 29, 30 1.987881620 - -0.747935188
16 CR(1)C1 31 1.999341305 - -10.022900776
17 CR(1)C2 32 1.999112109 - -10.025096052
18 CR(1)C3 33 1.999023636 - -10.023489481
19 CR(1)C4 34 1.999045418 - -10.025695182
20 CR(1)C5 35 1.998929974 - -10.103483035
21 CR(1)O6 36 1.999764994 - -18.956234455
22 LP(1)O6 37 1.981184123 - -0.617048794
23 LP(2)O6 38 1.870070040 - -0.332346608
24 RY*(1)C1 39 0.003137097 - 0.758292405
25 RY*(2)C1 40 0.000889246 - 1.208607671
26 RY*(3)C1 41 0.000797996 - 1.596401449
27 RY*(4)C1 42 0.000314444 - 0.925033444
28 RY*(5)C1 43 0.000190930 - 1.089245102
29 RY*(6)C1 44 0.000028589 - 0.888367189
30 RY*(7)C1 45 0.000000112 - 23.056016998
31 RY*(8)C1 46 0.000002273 - 0.302029774
32 RY*(9)C1 47 0.000006544 - 1.034759717
33 RY*(10)C1 48 0.000003904 - 2.156103496
34 RY*(11)C1 49 0.000000896 - 0.259470731
35 RY*(12)C1 50 0.000001629 - 2.872190117
36 RY*(13)C1 51 0.000006408 - 2.733089134
37 RY*(14)C1 52 0.000000328 - 3.372203883
38 RY*(15)C1 53 0.000004401 - 1.465850232
39 RY*(16)C1 54 0.000000412 - 2.726520093
40 RY*(17)C1 55 0.000008366 - 1.684134658
41 RY*(18)C1 56 0.000004747 - 2.634910327
42 RY*(19)C1 57 0.000001572 - 1.913356570
43 RY*(20)C1 58 0.000002975 - 2.635614756
44 RY*(21)C1 59 0.000000319 - 1.834626361
45 RY*(22)C1 60 0.000000596 - 2.955679084
46 RY*(1)C2 61 0.005359652 - 1.098273806
47 RY*(2)C2 62 0.001897389 - 0.642603944
48 RY*(3)C2 63 0.001755673 - 1.129344317
49 RY*(4)C2 64 0.000643468 - 1.712331154
50 RY*(5)C2 65 0.000478631 - 2.279105108
51 RY*(6)C2 66 0.000168537 - 1.443039218
52 RY*(7)C2 67 0.000139146 - 3.112057524
53 RY*(8)C2 68 0.000096989 - 1.553523815
54 RY*(9)C2 69 0.000059528 - 2.777253167
55 RY*(10)C2 70 0.000040658 - 1.898287492
56 RY*(11)C2 71 0.000002831 - 0.352777081
57 RY*(12)C2 72 0.000000320 - 2.823442185
58 RY*(13)C2 73 0.000001995 - 21.702821124
59 RY*(14)C2 74 0.000007355 - 0.666165000
60 RY*(15)C2 75 0.000010143 - 2.492747011
61 RY*(16)C2 76 0.000001192 - 1.278971880
62 RY*(17)C2 77 0.000000176 - 1.676919734
63 RY*(18)C2 78 0.000000309 - 2.513810451
64 RY*(19)C2 79 0.000001624 - 2.836911712
65 RY*(20)C2 80 0.000004306 - 2.211892316
66 RY*(21)C2 81 0.000003974 - 2.037868460
67 RY*(22)C2 82 0.000001360 - 3.383066639
68 RY*(1)C3 83 0.006481715 - 1.077288718
69 RY*(2)C3 84 0.004300859 - 0.982072948
70 RY*(3)C3 85 0.000894224 - 1.835807906
71 RY*(4)C3 86 0.000853308 - 1.550746531
72 RY*(5)C3 87 0.000431985 - 1.715037516
73 RY*(6)C3 88 0.000321424 - 0.700853768
74 RY*(7)C3 89 0.000310957 - 1.874547583
75 RY*(8)C3 90 0.000192020 - 1.008723924
76 RY*(9)C3 91 0.000120004 - 1.590818371
77 RY*(10)C3 92 0.000060100 - 3.176961030
78 RY*(11)C3 93 0.000045682 - 3.503428290
79 RY*(12)C3 94 0.000012790 - 1.419070129
80 RY*(13)C3 95 0.000011646 - 3.039133709
81 RY*(14)C3 96 0.000007136 - 2.881636102
82 RY*(15)C3 97 0.000002061 - 19.677771777
83 RY*(16)C3 98 0.000006032 - 2.594745704
84 RY*(17)C3 99 0.000010381 - 2.791008920
85 RY*(18)C3 100 0.000000006 - 2.621079737
86 RY*(19)C3 101 0.000000257 - 2.830347875
87 RY*(20)C3 102 0.000000110 - 0.521314841
88 RY*(21)C3 103 0.000000243 - 1.558998318
89 RY*(22)C3 104 0.000000954 - 3.253021080
90 RY*(1)C4 105 0.004964363 - 1.156889404
91 RY*(2)C4 106 0.004527136 - 1.117132085
92 RY*(3)C4 107 0.001150719 - 1.081373328
93 RY*(4)C4 108 0.000897267 - 1.674631233
94 RY*(5)C4 109 0.000517642 - 1.504914344
95 RY*(6)C4 110 0.000235133 - 2.539134719
96 RY*(7)C4 111 0.000211614 - 1.306187405
97 RY*(8)C4 112 0.000089825 - 3.297682783
98 RY*(9)C4 113 0.000091874 - 1.469167515
99 RY*(10)C4 114 0.000056605 - 1.627038370
100 RY*(11)C4 115 0.000032172 - 2.102386785
101 RY*(12)C4 116 0.000000024 - 2.809408983
102 RY*(13)C4 117 0.000001123 - 1.070072233
103 RY*(14)C4 118 0.000000932 - 2.616914428
104 RY*(15)C4 119 0.000001487 - 21.510491462
105 RY*(16)C4 120 0.000000944 - 2.670025336
106 RY*(17)C4 121 0.000000180 - 1.229669373
107 RY*(18)C4 122 0.000000087 - 2.861447170
108 RY*(19)C4 123 0.000009250 - 1.886913894
109 RY*(20)C4 124 0.000006071 - 3.291753295
110 RY*(21)C4 125 0.000000992 - 0.346577650
111 RY*(22)C4 126 0.000000212 - 3.364070010
112 RY*(1)C5 127 0.005834413 - 0.897012399
113 RY*(2)C5 128 0.003394337 - 1.182374585
114 RY*(3)C5 129 0.001712357 - 1.500861251
115 RY*(4)C5 130 0.001067253 - 1.572874902
116 RY*(5)C5 131 0.000637620 - 2.679301275
117 RY*(6)C5 132 0.000445350 - 0.963071252
118 RY*(7)C5 133 0.000367996 - 1.807809185
119 RY*(8)C5 134 0.000113056 - 2.174364682
120 RY*(9)C5 135 0.000067445 - 1.292178359
121 RY*(10)C5 136 0.000040902 - 1.341764656
122 RY*(11)C5 137 0.000000081 - 0.288312446
123 RY*(12)C5 138 0.000000007 - 2.730007041
124 RY*(13)C5 139 0.000003628 - 2.132048769
125 RY*(14)C5 140 0.000007093 - 3.043158944
126 RY*(15)C5 141 0.000002857 - 2.953562805
127 RY*(16)C5 142 0.000000003 - 2.310751539
128 RY*(17)C5 143 0.000000036 - 2.045505471
129 RY*(18)C5 144 0.000000133 - 2.205406840
130 RY*(19)C5 145 0.000000824 - 20.230437119
131 RY*(20)C5 146 0.000002712 - 2.433976669
132 RY*(21)C5 147 0.000001717 - 2.171686179
133 RY*(22)C5 148 0.000001611 - 2.124770341
134 RY*(1)O6 149 0.002169394 - 0.649301880
135 RY*(2)O6 150 0.001653786 - 0.995477701
136 RY*(3)O6 151 0.000251555 - 1.197190150
137 RY*(4)O6 152 0.000113629 - 2.164452285
138 RY*(5)O6 153 0.000060304 - 1.248822471
139 RY*(6)O6 154 0.000028835 - 1.622370949
140 RY*(7)O6 155 0.000011156 - 1.279321652
141 RY*(8)O6 156 0.000003975 - 1.237761497
142 RY*(9)O6 157 0.000003083 - 4.605646391
143 RY*(10)O6 158 0.000000739 - 2.572201220
144 RY*(11)O6 159 0.000000994 - 1.580838433
145 RY*(12)O6 160 0.000002662 - 4.486696419
146 RY*(13)O6 161 0.000000019 - 49.098750266
147 RY*(14)O6 162 0.000000252 - 6.597714360
148 RY*(15)O6 163 0.000000000 - 1.708628295
149 RY*(16)O6 164 0.000000000 - 6.774902248
150 RY*(17)O6 165 0.000002803 - 1.472531088
151 RY*(18)O6 166 0.000000002 - 6.664374860
152 RY*(19)O6 167 0.000001473 - 1.925890338
153 RY*(20)O6 168 0.000000544 - 6.825515570
154 RY*(21)O6 169 0.000005860 - 4.619856179
155 RY*(22)O6 170 0.000000179 - 6.820228138
156 RY*(1)H7 171 0.001047961 - 1.120274492
157 RY*(2)H7 172 0.000765347 - 1.902984357
158 RY*(3)H7 173 0.000415402 - 1.807098656
159 RY*(4)H7 174 0.000241734 - 2.091883836
160 RY*(5)H7 175 0.000004005 - 2.747050078
161 RY*(1)H8 176 0.001000965 - 0.855785165
162 RY*(2)H8 177 0.000201088 - 1.865646372
163 RY*(3)H8 178 0.000112459 - 2.172439425
164 RY*(4)H8 179 0.000072723 - 2.461499447
165 RY*(5)H8 180 0.000021673 - 2.759676273
166 RY*(1)H9 181 0.003392994 - 0.331905686
167 RY*(2)H9 182 0.000227087 - 1.910682397
168 RY*(3)H9 183 0.000134271 - 2.329125631
169 RY*(4)H9 184 0.000067823 - 2.871966009
170 RY*(5)H9 185 0.000075183 - 2.524533800
171 RY*(1)H10 186 0.001481422 - 1.047580322
172 RY*(2)H10 187 0.000181229 - 1.916598637
173 RY*(3)H10 188 0.000105872 - 2.335246470
174 RY*(4)H10 189 0.000071098 - 2.472968358
175 RY*(5)H10 190 0.000039601 - 2.533617908
176 RY*(1)H11 191 0.001044736 - 0.998205588
177 RY*(2)H11 192 0.000203125 - 1.925101727
178 RY*(3)H11 193 0.000131944 - 2.160401362
179 RY*(4)H11 194 0.000080280 - 2.443416341
180 RY*(5)H11 195 0.000039197 - 2.652015001
181 RY*(1)H12 196 0.000987853 - 0.653449186
182 RY*(2)H12 197 0.000128104 - 2.030178632
183 RY*(3)H12 198 0.000097614 - 1.942318329
184 RY*(4)H12 199 0.000062885 - 2.182105140
185 RY*(5)H12 200 0.000034041 - 2.759077387
186 RY*(1)H13 201 0.000987906 - 0.653447241
187 RY*(2)H13 202 0.000128106 - 2.030169999
188 RY*(3)H13 203 0.000097614 - 1.942310085
189 RY*(4)H13 204 0.000062886 - 2.182123784
190 RY*(5)H13 205 0.000034042 - 2.759066526
191 RY*(1)H14 206 0.001138706 - 0.819212925
192 RY*(2)H14 207 0.000112228 - 2.073665515
193 RY*(3)H14 208 0.000102207 - 1.924774195
194 RY*(4)H14 209 0.000075687 - 2.338771737
195 RY*(5)H14 210 0.000034881 - 2.469515665
196 BD*(1)C1-C2 0.008534570 - 0.433454643
197 BD*(1)C1-H12 0.012113382 - 0.392704947
198 BD*(1)C1-H13 0.012114241 - 0.392703878
199 BD*(1)C1-H14 0.007212668 - 0.398693760
200 BD*(1)C2-C3 0.012427270 - 0.666167934
201 BD*(2)C2-C3 0.126157718 - 0.053918414
202 BD*(1)C2-H11 0.020458293 - 0.430287732
203 BD*(1)C3-C4 0.016710639 - 0.503721047
204 BD*(1)C3-H10 0.021269935 - 0.427539633
205 BD*(1)C4-C5 0.015130981 - 0.637549119
206 BD*(2)C4-C5 0.178302932 - 0.034491995
207 BD*(1)C4-H9 0.019333706 - 0.414742269
208 BD*(1)C5-O6 0.014564253 - 0.343410872
209 BD*(1)C5-H8 0.023314042 - 0.400336020
210 BD*(1)O6-H7 0.009552041 - 0.390921972

Quote

The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson