WebMO Job Summary

269149: C4H8O3 trans-2-butene molozonide, 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 C4H8O3
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -382.856432776 Hartree
Dipole Moment 4.0244 Debye
Server class (270094)
CPU time 181.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.1971380 0.10664504442
b 3.1839474 0.10620505336
c 1.7120839 0.05710897170

Partial Charges

Atom Symbol Charge
1 C 0.186848  
2 O -0.204539  
3 O 0.019028  
4 O -0.204539  
5 C 0.186848  
6 H 0.086848  
7 C -0.487770  
8 H 0.130272  
9 H 0.137824  
10 H 0.141004  
11 C -0.487770  
12 H 0.141004  
13 H 0.130272  
14 H 0.137824  
15 H 0.086848  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.23242
2 - 2 - -19.19534
3 - 2 - -19.19534
4 - 2 - -10.24838
5 - 2 - -10.24815
6 - 2 - -10.18834
7 - 2 - -10.18833
8 - 2 - -1.17742
9 - 2 - -1.02994
10 - 2 - -0.90902
11 - 2 - -0.76696
12 - 2 - -0.75743
13 - 2 - -0.6581
14 - 2 - -0.62169
15 - 2 - -0.55841
16 - 2 - -0.5081
17 - 2 - -0.47152
18 - 2 - -0.46035
19 - 2 - -0.45919
20 - 2 - -0.43094
21 - 2 - -0.41397
22 - 2 - -0.40176
23 - 2 - -0.39446
24 - 2 - -0.38882
25 - 2 - -0.38301
26 - 2 - -0.36946
27 - 2 - -0.3028
28 - 2 - -0.24447
29 - 0 - -0.02318
30 - 0 - 0.00159
31 - 0 - 0.00302
32 - 0 - 0.01681
33 - 0 - 0.02332
34 - 0 - 0.03393
35 - 0 - 0.04691
36 - 0 - 0.06021
37 - 0 - 0.06052
38 - 0 - 0.06216
39 - 0 - 0.06555
40 - 0 - 0.08301
41 - 0 - 0.08959
42 - 0 - 0.09082
43 - 0 - 0.11885
44 - 0 - 0.11932
45 - 0 - 0.1312
46 - 0 - 0.14749
47 - 0 - 0.15225
48 - 0 - 0.16675
49 - 0 - 0.17211
50 - 0 - 0.17936
51 - 0 - 0.19868
52 - 0 - 0.20376
53 - 0 - 0.20427
54 - 0 - 0.21143
55 - 0 - 0.2229
56 - 0 - 0.22898
57 - 0 - 0.23705
58 - 0 - 0.24222
59 - 0 - 0.25776
60 - 0 - 0.25997
61 - 0 - 0.27834
62 - 0 - 0.28009
63 - 0 - 0.29
64 - 0 - 0.31075
65 - 0 - 0.31872
66 - 0 - 0.32287
67 - 0 - 0.34346
68 - 0 - 0.35888
69 - 0 - 0.36412
70 - 0 - 0.37938
71 - 0 - 0.40405
72 - 0 - 0.414
73 - 0 - 0.42255
74 - 0 - 0.43012
75 - 0 - 0.4637
76 - 0 - 0.48561
77 - 0 - 0.5018
78 - 0 - 0.51718
79 - 0 - 0.53505
80 - 0 - 0.54857
81 - 0 - 0.55878
82 - 0 - 0.57092
83 - 0 - 0.57835
84 - 0 - 0.59158
85 - 0 - 0.62314
86 - 0 - 0.63992
87 - 0 - 0.6495
88 - 0 - 0.66378
89 - 0 - 0.6893
90 - 0 - 0.69974
91 - 0 - 0.71124
92 - 0 - 0.7389
93 - 0 - 0.75138
94 - 0 - 0.79218
95 - 0 - 0.81433
96 - 0 - 0.86332
97 - 0 - 0.88827
98 - 0 - 0.92111
99 - 0 - 0.96108
100 - 0 - 0.96422
101 - 0 - 0.98222
102 - 0 - 0.99935
103 - 0 - 1.01375
104 - 0 - 1.03185
105 - 0 - 1.04721
106 - 0 - 1.08058
107 - 0 - 1.0916
108 - 0 - 1.10291
109 - 0 - 1.11229
110 - 0 - 1.11843
111 - 0 - 1.14738
112 - 0 - 1.16657
113 - 0 - 1.17997
114 - 0 - 1.2048
115 - 0 - 1.20975
116 - 0 - 1.24085
117 - 0 - 1.24467
118 - 0 - 1.27165
119 - 0 - 1.30014
120 - 0 - 1.30382
121 - 0 - 1.32435
122 - 0 - 1.38196
123 - 0 - 1.44447
124 - 0 - 1.44556
125 - 0 - 1.45574
126 - 0 - 1.45975
127 - 0 - 1.50906
128 - 0 - 1.53543
129 - 0 - 1.56688
130 - 0 - 1.59222
131 - 0 - 1.61286
132 - 0 - 1.65586
133 - 0 - 1.681
134 - 0 - 1.71025
135 - 0 - 1.7928
136 - 0 - 1.79339
137 - 0 - 1.8195
138 - 0 - 1.83519
139 - 0 - 1.83932
140 - 0 - 1.89193
141 - 0 - 1.89386
142 - 0 - 1.96198
143 - 0 - 1.97771
144 - 0 - 2.0398
145 - 0 - 2.10434
146 - 0 - 2.13026
147 - 0 - 2.13121
148 - 0 - 2.18737
149 - 0 - 2.19141
150 - 0 - 2.21383
151 - 0 - 2.21744
152 - 0 - 2.23247
153 - 0 - 2.27707
154 - 0 - 2.31447
155 - 0 - 2.33313
156 - 0 - 2.33495
157 - 0 - 2.37073
158 - 0 - 2.37238
159 - 0 - 2.40716
160 - 0 - 2.41171
161 - 0 - 2.45939
162 - 0 - 2.4688
163 - 0 - 2.52146
164 - 0 - 2.53878
165 - 0 - 2.63851
166 - 0 - 2.67063
167 - 0 - 2.68465
168 - 0 - 2.69133
169 - 0 - 2.69567
170 - 0 - 2.70419
171 - 0 - 2.78835
172 - 0 - 2.81193
173 - 0 - 2.82195
174 - 0 - 2.90341
175 - 0 - 3.03613
176 - 0 - 3.14045
177 - 0 - 3.20849
178 - 0 - 3.2438
179 - 0 - 3.2465
180 - 0 - 3.3025
181 - 0 - 3.31451
182 - 0 - 3.34771
183 - 0 - 3.37111
184 - 0 - 3.40278
185 - 0 - 3.43188
186 - 0 - 3.44049
187 - 0 - 3.49664
188 - 0 - 3.53869
189 - 0 - 3.57884
190 - 0 - 3.58236
191 - 0 - 3.60296
192 - 0 - 3.64302
193 - 0 - 3.66404
194 - 0 - 3.67742
195 - 0 - 3.78464
196 - 0 - 3.79287
197 - 0 - 3.85357
198 - 0 - 3.99967
199 - 0 - 4.02917
200 - 0 - 4.21033
201 - 0 - 4.21663
202 - 0 - 4.2297
203 - 0 - 4.24642
204 - 0 - 4.32039
205 - 0 - 4.461
206 - 0 - 4.54642
207 - 0 - 4.84813
208 - 0 - 4.94401
209 - 0 - 4.96715
210 - 0 - 5.04957
211 - 0 - 5.06247
212 - 0 - 5.39017
213 - 0 - 5.50241
214 - 0 - 5.52185
215 - 0 - 5.77708
216 - 0 - 6.72927
217 - 0 - 6.78743
218 - 0 - 6.90053
219 - 0 - 6.9279
220 - 0 - 6.93799
221 - 0 - 6.96964
222 - 0 - 7.01753
223 - 0 - 7.01938
224 - 0 - 7.08261
225 - 0 - 7.08533
226 - 0 - 7.13954
227 - 0 - 7.33417
228 - 0 - 7.3528
229 - 0 - 7.4783
230 - 0 - 7.53183
231 - 0 - 23.86205
232 - 0 - 23.91461
233 - 0 - 23.99209
234 - 0 - 24.0188
235 - 0 - 49.85539
236 - 0 - 49.92484
237 - 0 - 49.9697
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.09602  
2 O -0.30917  
3 O -0.03856  
4 O -0.30917  
5 C 0.09602  
6 H 0.18091  
7 C -0.59008  
8 H 0.21089  
9 H 0.21096  
10 H 0.21974  
11 C -0.59008  
12 H 0.21974  
13 H 0.21089  
14 H 0.21096  
15 H 0.18091  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999151277 - -10.119070286
2 C1 Val(2S) 0.962654649 - -0.253330219
3 C1 Ryd(3S) 0.003302891 - 0.949485859
4 C1 Ryd(4S) 0.000626743 - 1.180491274
5 C1 Ryd(5S) 0.000008634 - 22.918316583
6 C1 Val(2p) 1.107411066 - -0.119194305
7 C1 Ryd(4p) 0.004234734 - 0.901095557
8 C1 Ryd(3p) 0.000394582 - 0.567086310
9 C1 Ryd(5p) 0.000162418 - 2.927293463
10 C1 Val(2p) 1.031479263 - -0.119605363
11 C1 Ryd(4p) 0.003028715 - 0.723453266
12 C1 Ryd(3p) 0.000724588 - 0.535061938
13 C1 Ryd(5p) 0.000135890 - 2.798221268
14 C1 Val(2p) 0.776494510 - -0.104314501
15 C1 Ryd(4p) 0.004004761 - 0.752833309
16 C1 Ryd(3p) 0.000597303 - 0.691602916
17 C1 Ryd(5p) 0.000173890 - 2.812280893
18 C1 Ryd(3d) 0.000515444 - 1.629985332
19 C1 Ryd(4d) 0.000344315 - 3.112801977
20 C1 Ryd(3d) 0.002250138 - 1.702833770
21 C1 Ryd(4d) 0.000286296 - 3.165997661
22 C1 Ryd(3d) 0.001051224 - 1.603106875
23 C1 Ryd(4d) 0.000463567 - 3.137437618
24 C1 Ryd(3d) 0.001650362 - 1.710611776
25 C1 Ryd(4d) 0.000208612 - 3.317349970
26 C1 Ryd(3d) 0.002369431 - 1.675009040
27 C1 Ryd(4d) 0.000250641 - 3.304734946
28 O2 Cor(1S) 1.999769876 - -19.012025276
29 O2 Val(2S) 1.713705875 - -0.929908763
30 O2 Ryd(3S) 0.005843387 - 0.769351979
31 O2 Ryd(4S) 0.000167390 - 1.524364418
32 O2 Ryd(5S) 0.000000567 - 49.550303396
33 O2 Val(2p) 1.776465859 - -0.328151915
34 O2 Ryd(3p) 0.002162929 - 0.739596020
35 O2 Ryd(4p) 0.000489553 - 0.945442353
36 O2 Ryd(5p) 0.000033653 - 4.885653304
37 O2 Val(2p) 1.488154572 - -0.314263942
38 O2 Ryd(3p) 0.002658144 - 0.789819017
39 O2 Ryd(4p) 0.000487487 - 0.996052296
40 O2 Ryd(5p) 0.000062882 - 4.950610032
41 O2 Val(2p) 1.308785984 - -0.309379482
42 O2 Ryd(3p) 0.003997990 - 0.887232842
43 O2 Ryd(4p) 0.000514413 - 1.120748817
44 O2 Ryd(5p) 0.000052025 - 4.856319371
45 O2 Ryd(3d) 0.001353021 - 2.138192231
46 O2 Ryd(4d) 0.000015977 - 6.859808016
47 O2 Ryd(3d) 0.000984651 - 2.292763535
48 O2 Ryd(4d) 0.000024494 - 6.998594914
49 O2 Ryd(3d) 0.001279076 - 2.322356170
50 O2 Ryd(4d) 0.000020279 - 7.073511997
51 O2 Ryd(3d) 0.001266430 - 2.098584927
52 O2 Ryd(4d) 0.000018726 - 6.809073366
53 O2 Ryd(3d) 0.000817891 - 2.373580421
54 O2 Ryd(4d) 0.000033439 - 7.081232172
55 O3 Cor(1S) 1.999906784 - -19.103003614
56 O3 Val(2S) 1.803123626 - -0.944814969
57 O3 Ryd(4S) 0.000426435 - 1.762154634
58 O3 Ryd(3S) 0.000331951 - 1.429403805
59 O3 Ryd(5S) 0.000000136 - 49.409152112
60 O3 Val(2p) 1.794989149 - -0.327790670
61 O3 Ryd(4p) 0.002366114 - 0.771260364
62 O3 Ryd(3p) 0.000203297 - 0.700752369
63 O3 Ryd(5p) 0.000006933 - 4.921014848
64 O3 Val(2p) 1.116495364 - -0.282407695
65 O3 Ryd(4p) 0.003571808 - 0.869061138
66 O3 Ryd(3p) 0.000319631 - 0.752071981
67 O3 Ryd(5p) 0.000018383 - 5.004105811
68 O3 Val(2p) 1.306071599 - -0.312107760
69 O3 Ryd(4p) 0.001232793 - 0.890152253
70 O3 Ryd(3p) 0.000410840 - 0.651606573
71 O3 Ryd(5p) 0.000077918 - 5.038271726
72 O3 Ryd(3d) 0.001307203 - 1.923831305
73 O3 Ryd(4d) 0.000008622 - 6.822490863
74 O3 Ryd(3d) 0.001723307 - 1.941290674
75 O3 Ryd(4d) 0.000008729 - 6.835825104
76 O3 Ryd(3d) 0.002759442 - 2.276577387
77 O3 Ryd(4d) 0.000024899 - 7.142973385
78 O3 Ryd(3d) 0.001247964 - 1.873445466
79 O3 Ryd(4d) 0.000004573 - 6.775011865
80 O3 Ryd(3d) 0.001906451 - 2.024315540
81 O3 Ryd(4d) 0.000015322 - 6.911000202
82 O4 Cor(1S) 1.999769876 - -19.012025276
83 O4 Val(2S) 1.713705875 - -0.929908763
84 O4 Ryd(3S) 0.005843387 - 0.769351979
85 O4 Ryd(4S) 0.000167390 - 1.524364418
86 O4 Ryd(5S) 0.000000567 - 49.550303396
87 O4 Val(2p) 1.776465859 - -0.328151915
88 O4 Ryd(3p) 0.002162929 - 0.739596020
89 O4 Ryd(4p) 0.000489553 - 0.945442353
90 O4 Ryd(5p) 0.000033653 - 4.885653304
91 O4 Val(2p) 1.488154572 - -0.314263942
92 O4 Ryd(3p) 0.002658144 - 0.789819017
93 O4 Ryd(4p) 0.000487487 - 0.996052296
94 O4 Ryd(5p) 0.000062882 - 4.950610032
95 O4 Val(2p) 1.308785984 - -0.309379482
96 O4 Ryd(3p) 0.003997990 - 0.887232842
97 O4 Ryd(4p) 0.000514413 - 1.120748817
98 O4 Ryd(5p) 0.000052025 - 4.856319371
99 O4 Ryd(3d) 0.001353021 - 2.138192231
100 O4 Ryd(4d) 0.000015977 - 6.859808016
101 O4 Ryd(3d) 0.000984651 - 2.292763535
102 O4 Ryd(4d) 0.000024494 - 6.998594914
103 O4 Ryd(3d) 0.001279076 - 2.322356170
104 O4 Ryd(4d) 0.000020279 - 7.073511997
105 O4 Ryd(3d) 0.001266430 - 2.098584927
106 O4 Ryd(4d) 0.000018726 - 6.809073366
107 O4 Ryd(3d) 0.000817891 - 2.373580421
108 O4 Ryd(4d) 0.000033439 - 7.081232172
109 C5 Cor(1S) 1.999151277 - -10.119070286
110 C5 Val(2S) 0.962654649 - -0.253330219
111 C5 Ryd(3S) 0.003302891 - 0.949485858
112 C5 Ryd(4S) 0.000626743 - 1.180491261
113 C5 Ryd(5S) 0.000008634 - 22.918316597
114 C5 Val(2p) 1.107411066 - -0.119194305
115 C5 Ryd(4p) 0.004234734 - 0.901095557
116 C5 Ryd(3p) 0.000394582 - 0.567086311
117 C5 Ryd(5p) 0.000162418 - 2.927293463
118 C5 Val(2p) 1.031479263 - -0.119605363
119 C5 Ryd(4p) 0.003028715 - 0.723453266
120 C5 Ryd(3p) 0.000724588 - 0.535061938
121 C5 Ryd(5p) 0.000135890 - 2.798221268
122 C5 Val(2p) 0.776494510 - -0.104314501
123 C5 Ryd(4p) 0.004004761 - 0.752833309
124 C5 Ryd(3p) 0.000597303 - 0.691602917
125 C5 Ryd(5p) 0.000173890 - 2.812280893
126 C5 Ryd(3d) 0.000515444 - 1.629985332
127 C5 Ryd(4d) 0.000344315 - 3.112801977
128 C5 Ryd(3d) 0.002250138 - 1.702833770
129 C5 Ryd(4d) 0.000286296 - 3.165997661
130 C5 Ryd(3d) 0.001051224 - 1.603106874
131 C5 Ryd(4d) 0.000463567 - 3.137437618
132 C5 Ryd(3d) 0.001650362 - 1.710611776
133 C5 Ryd(4d) 0.000208612 - 3.317349970
134 C5 Ryd(3d) 0.002369431 - 1.675009040
135 C5 Ryd(4d) 0.000250641 - 3.304734946
136 H6 Val(1S) 0.816466012 - 0.005615731
137 H6 Ryd(2S) 0.001815033 - 0.902098725
138 H6 Ryd(3S) 0.000120227 - 2.000918335
139 H6 Ryd(2p) 0.000419572 - 2.846136771
140 H6 Ryd(2p) 0.000182497 - 2.304560800
141 H6 Ryd(2p) 0.000083428 - 2.202923403
142 C7 Cor(1S) 1.999288524 - -10.045383897
143 C7 Val(2S) 1.088890657 - -0.276497903
144 C7 Ryd(3S) 0.001205301 - 0.713686124
145 C7 Ryd(4S) 0.000228029 - 0.775536173
146 C7 Ryd(5S) 0.000002289 - 23.261886566
147 C7 Val(2p) 1.159375530 - -0.115706429
148 C7 Ryd(4p) 0.001062622 - 0.521800985
149 C7 Ryd(3p) 0.000217403 - 0.239584400
150 C7 Ryd(5p) 0.000059824 - 3.186436751
151 C7 Val(2p) 1.195304716 - -0.119633146
152 C7 Ryd(4p) 0.002710036 - 0.566588623
153 C7 Ryd(3p) 0.000307917 - 0.251442715
154 C7 Ryd(5p) 0.000031004 - 3.227507491
155 C7 Val(2p) 1.133044395 - -0.117033638
156 C7 Ryd(4p) 0.002415454 - 0.532149652
157 C7 Ryd(3p) 0.000214119 - 0.266136262
158 C7 Ryd(5p) 0.000045829 - 3.216465999
159 C7 Ryd(3d) 0.000918482 - 1.570487797
160 C7 Ryd(4d) 0.000051199 - 2.956486702
161 C7 Ryd(3d) 0.001287260 - 1.650301037
162 C7 Ryd(4d) 0.000065053 - 3.027612463
163 C7 Ryd(3d) 0.000762666 - 1.574831691
164 C7 Ryd(4d) 0.000137369 - 2.979025995
165 C7 Ryd(3d) 0.001314054 - 1.676066552
166 C7 Ryd(4d) 0.000095294 - 3.130943662
167 C7 Ryd(3d) 0.000927499 - 1.687878401
168 C7 Ryd(4d) 0.000120228 - 3.133697423
169 H8 Val(1S) 0.787912046 - 0.009153523
170 H8 Ryd(2S) 0.000601903 - 0.767692143
171 H8 Ryd(3S) 0.000113274 - 2.006131133
172 H8 Ryd(2p) 0.000123321 - 2.089602688
173 H8 Ryd(2p) 0.000114059 - 2.008026420
174 H8 Ryd(2p) 0.000245047 - 2.733314899
175 H9 Val(1S) 0.786650405 - 0.018306385
176 H9 Ryd(2S) 0.001780020 - 0.849586023
177 H9 Ryd(3S) 0.000097665 - 1.925250871
178 H9 Ryd(2p) 0.000272322 - 2.736667195
179 H9 Ryd(2p) 0.000126867 - 2.072255328
180 H9 Ryd(2p) 0.000112981 - 2.019158153
181 H10 Val(1S) 0.778909682 - 0.021446091
182 H10 Ryd(2S) 0.000765241 - 0.804674312
183 H10 Ryd(3S) 0.000108928 - 1.937648334
184 H10 Ryd(2p) 0.000102265 - 1.984053775
185 H10 Ryd(2p) 0.000262455 - 2.821688877
186 H10 Ryd(2p) 0.000109844 - 2.041960929
187 C11 Cor(1S) 1.999288524 - -10.045383897
188 C11 Val(2S) 1.088890657 - -0.276497903
189 C11 Ryd(3S) 0.001205301 - 0.713686124
190 C11 Ryd(4S) 0.000228029 - 0.775536173
191 C11 Ryd(5S) 0.000002289 - 23.261886566
192 C11 Val(2p) 1.159375530 - -0.115706429
193 C11 Ryd(4p) 0.001062622 - 0.521800985
194 C11 Ryd(3p) 0.000217403 - 0.239584400
195 C11 Ryd(5p) 0.000059824 - 3.186436751
196 C11 Val(2p) 1.195304716 - -0.119633146
197 C11 Ryd(4p) 0.002710036 - 0.566588623
198 C11 Ryd(3p) 0.000307917 - 0.251442715
199 C11 Ryd(5p) 0.000031004 - 3.227507491
200 C11 Val(2p) 1.133044395 - -0.117033638
201 C11 Ryd(4p) 0.002415454 - 0.532149652
202 C11 Ryd(3p) 0.000214119 - 0.266136262
203 C11 Ryd(5p) 0.000045829 - 3.216465999
204 C11 Ryd(3d) 0.000918482 - 1.570487797
205 C11 Ryd(4d) 0.000051199 - 2.956486702
206 C11 Ryd(3d) 0.001287260 - 1.650301037
207 C11 Ryd(4d) 0.000065053 - 3.027612463
208 C11 Ryd(3d) 0.000762666 - 1.574831691
209 C11 Ryd(4d) 0.000137369 - 2.979025995
210 C11 Ryd(3d) 0.001314054 - 1.676066552
211 C11 Ryd(4d) 0.000095294 - 3.130943662
212 C11 Ryd(3d) 0.000927499 - 1.687878401
213 C11 Ryd(4d) 0.000120228 - 3.133697423
214 H12 Val(1S) 0.778909682 - 0.021446091
215 H12 Ryd(2S) 0.000765241 - 0.804674312
216 H12 Ryd(3S) 0.000108928 - 1.937648334
217 H12 Ryd(2p) 0.000102265 - 1.984053775
218 H12 Ryd(2p) 0.000262455 - 2.821688877
219 H12 Ryd(2p) 0.000109844 - 2.041960929
220 H13 Val(1S) 0.787912046 - 0.009153523
221 H13 Ryd(2S) 0.000601903 - 0.767692143
222 H13 Ryd(3S) 0.000113274 - 2.006131133
223 H13 Ryd(2p) 0.000123321 - 2.089602688
224 H13 Ryd(2p) 0.000114059 - 2.008026420
225 H13 Ryd(2p) 0.000245047 - 2.733314899
226 H14 Val(1S) 0.786650405 - 0.018306385
227 H14 Ryd(2S) 0.001780020 - 0.849586023
228 H14 Ryd(3S) 0.000097665 - 1.925250871
229 H14 Ryd(2p) 0.000272322 - 2.736667195
230 H14 Ryd(2p) 0.000126867 - 2.072255328
231 H14 Ryd(2p) 0.000112981 - 2.019158153
232 H15 Val(1S) 0.816466012 - 0.005615731
233 H15 Ryd(2S) 0.001815033 - 0.902098725
234 H15 Ryd(3S) 0.000120227 - 2.000918335
235 H15 Ryd(2p) 0.000419572 - 2.846136771
236 H15 Ryd(2p) 0.000182497 - 2.304560800
237 H15 Ryd(2p) 0.000083428 - 2.202923403

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(18.34%)p4.44(81.37%)d0.02(0.29%) 0.662343651 - -0.103285616
2 BD(1)O2(C1) 2s(29.77%)p2.36(70.15%)d0.00(0.07%) 1.358929109 - -0.481907800
3 BD(1)C1(C5) 1s(27.33%)p2.65(72.54%)d0.00(0.13%) 1.004876164 - -0.147024569
4 BD(1)C5(C1) 5s(27.33%)p2.65(72.54%)d0.00(0.13%) 1.004876164 - -0.147024569
5 BD(1)C1(C11) 1s(30.27%)p2.30(69.66%)d0.00(0.07%) 1.021251343 - -0.154484944
6 BD(1)C11(C1) 11s(28.85%)p2.46(71.02%)d0.00(0.13%) 0.965032723 - -0.132344703
7 BD(1)C1(H15) 1s(24.12%)p3.14(75.78%)d0.00(0.10%) 1.197840966 - -0.169319224
8 BD(1)H15(C1) 15s(99.96%)p0.00(0.04%) 0.816824491 - 0.009053505
9 BD(1)O2(O3) 2s(9.96%)p9.02(89.86%)d0.02(0.19%) 1.020687235 - -0.340644075
10 BD(1)O3(O2) 3s(10.71%)p8.31(89.02%)d0.02(0.27%) 1.025480773 - -0.341649920
11 BD(1)O3(O4) 3s(10.71%)p8.31(89.02%)d0.02(0.27%) 1.025480773 - -0.341649920
12 BD(1)O4(O3) 4s(9.96%)p9.02(89.86%)d0.02(0.19%) 1.020687235 - -0.340644075
13 BD(1)O4(C5) 4s(29.77%)p2.36(70.15%)d0.00(0.07%) 1.358929109 - -0.481907800
14 BD(1)C5(O4) 5s(18.34%)p4.44(81.37%)d0.02(0.29%) 0.662343651 - -0.103285616
15 BD(1)C5(H6) 5s(24.12%)p3.14(75.78%)d0.00(0.10%) 1.197840966 - -0.169319224
16 BD(1)H6(C5) 6s(99.96%)p0.00(0.04%) 0.816824491 - 0.009053505
17 BD(1)C5(C7) 5s(30.27%)p2.30(69.66%)d0.00(0.07%) 1.021251343 - -0.154484944
18 BD(1)C7(C5) 7s(28.85%)p2.46(71.02%)d0.00(0.13%) 0.965032723 - -0.132344703
19 BD(1)C7(H8) 7s(23.27%)p3.29(76.63%)d0.00(0.10%) 1.196587117 - -0.159072478
20 BD(1)H8(C7) 8s(99.97%)p0.00(0.03%) 0.788120648 - 0.010448667
21 BD(1)C7(H9) 7s(24.06%)p3.15(75.85%)d0.00(0.09%) 1.209056618 - -0.162373063
22 BD(1)H9(C7) 9s(99.97%)p0.00(0.03%) 0.786867382 - 0.020552572
23 BD(1)C7(H10) 7s(23.82%)p3.19(76.09%)d0.00(0.09%) 1.212823839 - -0.160546806
24 BD(1)H10(C7) 10s(99.98%)p0.00(0.02%) 0.779109671 - 0.022893467
25 BD(1)C11(H12) 11s(23.82%)p3.19(76.09%)d0.00(0.09%) 1.212823839 - -0.160546806
26 BD(1)H12(C11) 12s(99.98%)p0.00(0.02%) 0.779109671 - 0.022893467
27 BD(1)C11(H13) 11s(23.27%)p3.29(76.63%)d0.00(0.10%) 1.196587117 - -0.159072478
28 BD(1)H13(C11) 13s(99.97%)p0.00(0.03%) 0.788120648 - 0.010448667
29 BD(1)C11(H14) 11s(24.06%)p3.15(75.85%)d0.00(0.09%) 1.209056618 - -0.162373063
30 BD(1)H14(C11) 14s(99.97%)p0.00(0.03%) 0.786867382 - 0.020552572
31 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999154928 - -10.119012867
32 CR(1)O2 s(100.00%) 1.999770264 - -19.012284414
33 CR(1)O3 s(100.00%) 1.999906656 - -19.103191833
34 CR(1)O4 s(100.00%) 1.999770264 - -19.012284414
35 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999154928 - -10.119012867
36 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999283737 - -10.045130359
37 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999283737 - -10.045130359
38 LP(1)O2 s(51.51%)p0.94(48.46%)d0.00(0.03%) 1.977991356 - -0.660823301
39 LP(2)O2 s(9.05%)p10.04(90.91%)d0.00(0.04%) 1.944116430 - -0.390433536
40 LP(1)O3 s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.992487596 - -0.342421663
41 LP(2)O3 s(78.54%)p0.27(21.45%)d0.00(0.01%) 1.988594514 - -0.827550529
42 LP(1)O4 s(51.51%)p0.94(48.46%)d0.00(0.03%) 1.977991356 - -0.660823301
43 LP(2)O4 s(9.05%)p10.04(90.91%)d0.00(0.04%) 1.944116430 - -0.390433536
44 RY*(1)C1 s(4.34%)p18.41(79.97%)d3.61(15.69%) 0.005189527 - 0.922339851
45 RY*(2)C1 s(15.28%)p4.44(67.79%)d1.11(16.93%) 0.004421419 - 0.872740487
46 RY*(3)C1 s(11.15%)p3.51(39.16%)d4.46(49.69%) 0.002702445 - 1.201267707
47 RY*(4)C1 s(13.72%)p5.55(76.17%)d0.74(10.11%) 0.002030898 - 0.954309623
48 RY*(5)C1 s(10.84%)p4.91(53.26%)d3.31(35.90%) 0.001255328 - 1.359186706
49 RY*(6)C1 s(7.64%)p2.12(16.19%)d9.97(76.17%) 0.000749077 - 1.477413887
50 RY*(7)C1 s(52.91%)p0.24(12.48%)d0.65(34.60%) 0.000679047 - 1.508668886
51 RY*(8)C1 s(22.11%)p0.40(8.91%)d3.12(68.98%) 0.000421707 - 2.124781295
52 RY*(9)C1 s(20.58%)p1.87(38.52%)d1.99(40.90%) 0.000354046 - 1.779603627
53 RY*(10)C1 s(0.63%)p82.06(51.53%)d76.20(47.84%) 0.000248491 - 1.764863982
54 RY*(11)C1 s(4.27%)p10.41(44.52%)d11.98(51.20%) 0.000183039 - 2.677903829
55 RY*(12)C1 s(2.27%)p31.17(70.86%)d11.82(26.87%) 0.000070688 - 1.760047432
56 RY*(13)C1 s(0.17%)p99.99(47.21%)d99.99(52.62%) 0.000066857 - 1.514349659
57 RY*(14)C1 s(1.19%)p11.59(13.76%)d71.66(85.05%) 0.000051949 - 2.388741545
58 RY*(15)C1 s(4.70%)p4.48(21.07%)d15.78(74.23%) 0.000027388 - 2.818034907
59 RY*(16)C1 s(10.51%)p5.40(56.74%)d3.12(32.75%) 0.000022037 - 2.354733218
60 RY*(17)C1 s(8.02%)p5.35(42.90%)d6.12(49.08%) 0.000025679 - 2.099576934
61 RY*(18)C1 s(1.87%)p9.84(18.39%)d42.66(79.74%) 0.000003675 - 3.310458745
62 RY*(19)C1 s(97.87%)p0.02(1.94%)d0.00(0.19%) 0.000000838 - 22.592434871
63 RY*(20)C1 s(2.03%)p7.92(16.09%)d40.29(81.88%) 0.000002967 - 2.019134427
64 RY*(21)C1 s(0.03%)p99.99(54.05%)d99.99(45.92%) 0.000000144 - 2.377786813
65 RY*(22)C1 s(7.79%)p8.88(69.13%)d2.96(23.08%) 0.000001649 - 2.216325715
66 RY*(1)O2 s(27.62%)p2.39(66.16%)d0.22(6.22%) 0.003066402 - 0.879138532
67 RY*(2)O2 s(13.42%)p5.04(67.64%)d1.41(18.94%) 0.002147108 - 0.942403316
68 RY*(3)O2 s(34.57%)p0.79(27.18%)d1.11(38.25%) 0.001027631 - 1.418223486
69 RY*(4)O2 s(8.39%)p0.92(7.70%)d10.00(83.91%) 0.000679922 - 1.737225663
70 RY*(5)O2 s(19.98%)p3.35(66.86%)d0.66(13.16%) 0.000280217 - 1.910700707
71 RY*(6)O2 s(21.52%)p2.41(51.86%)d1.24(26.63%) 0.000216792 - 1.550807215
72 RY*(7)O2 s(10.02%)p6.70(67.10%)d2.28(22.89%) 0.000112793 - 1.660146293
73 RY*(8)O2 s(2.67%)p13.91(37.20%)d22.48(60.12%) 0.000055994 - 2.517430880
74 RY*(9)O2 s(18.83%)p1.70(31.99%)d2.61(49.18%) 0.000030658 - 2.702791646
75 RY*(10)O2 s(9.54%)p8.63(82.34%)d0.85(8.12%) 0.000013607 - 1.228180609
76 RY*(11)O2 s(99.83%)p0.00(0.08%)d0.00(0.08%) 0.000000067 - 49.441298775
77 RY*(12)O2 s(8.56%)p10.48(89.65%)d0.21(1.79%) 0.000001815 - 4.336195712
78 RY*(13)O2 s(3.56%)p23.77(84.64%)d3.31(11.80%) 0.000001459 - 4.527843376
79 RY*(14)O2 s(0.11%)p54.58(5.73%)d99.99(94.16%) 0.000001061 - 6.543451457
80 RY*(15)O2 s(7.60%)p8.70(66.12%)d3.46(26.29%) 0.000008270 - 1.343000053
81 RY*(16)O2 s(1.40%)p0.58(0.82%)d69.65(97.78%) 0.000002948 - 6.785648622
82 RY*(17)O2 s(0.45%)p99.99(91.46%)d18.05(8.09%) 0.000001054 - 4.714327935
83 RY*(18)O2 s(6.15%)p0.82(5.06%)d14.45(88.79%) 0.000003909 - 6.236295970
84 RY*(19)O2 s(0.79%)p19.40(15.27%)d99.99(83.95%) 0.000008160 - 2.186172510
85 RY*(20)O2 s(0.74%)p1.22(0.90%)d99.99(98.35%) 0.000001610 - 6.754266055
86 RY*(21)O2 s(3.10%)p9.88(30.67%)d21.34(66.23%) 0.000009081 - 1.785239763
87 RY*(22)O2 s(0.85%)p4.95(4.20%)d99.99(94.95%) 0.000001621 - 6.854766767
88 RY*(1)O3 s(6.97%)p4.47(31.13%)d8.88(61.90%) 0.001889326 - 1.611178343
89 RY*(2)O3 s(0.00%)p1.00(71.17%)d0.41(28.83%) 0.001564863 - 1.091189278
90 RY*(3)O3 s(0.04%)p99.99(7.71%)d99.99(92.25%) 0.000943870 - 1.700555544
91 RY*(4)O3 s(0.00%)p1.00(68.36%)d0.46(31.64%) 0.000928391 - 1.154796297
92 RY*(5)O3 s(55.06%)p0.46(25.19%)d0.36(19.75%) 0.000554035 - 1.579172545
93 RY*(6)O3 s(0.00%)p1.00(73.86%)d0.35(26.14%) 0.000465703 - 1.751714278
94 RY*(7)O3 s(11.20%)p6.46(72.37%)d1.47(16.43%) 0.000156594 - 1.113672561
95 RY*(8)O3 s(42.63%)p0.65(27.73%)d0.70(29.64%) 0.000042184 - 2.372552840
96 RY*(9)O3 s(0.00%)p1.00(66.41%)d0.51(33.59%) 0.000028116 - 1.779904552
97 RY*(10)O3 s(9.73%)p4.25(41.33%)d5.03(48.94%) 0.000014658 - 2.022265126
98 RY*(11)O3 s(0.00%)p1.00(96.06%)d0.04(3.94%) 0.000000520 - 4.719058413
99 RY*(12)O3 s(9.97%)p7.78(77.54%)d1.25(12.49%) 0.000001675 - 4.111611765
100 RY*(13)O3 s(99.97%)p0.00(0.02%)d0.00(0.01%) 0.000000011 - 49.405436602
101 RY*(14)O3 s(0.22%)p0.82(0.18%)d99.99(99.60%) 0.000000516 - 6.745963152
102 RY*(15)O3 s(0.00%)p1.00(42.09%)d1.38(57.91%) 0.000004753 - 1.533613072
103 RY*(16)O3 s(0.00%)p1.00(5.81%)d16.22(94.19%) 0.000000466 - 6.452576527
104 RY*(17)O3 s(61.91%)p0.26(16.24%)d0.35(21.85%) 0.000005020 - 1.479803516
105 RY*(18)O3 s(0.00%)p1.00(2.41%)d40.53(97.59%) 0.000001804 - 6.932609473
106 RY*(19)O3 s(0.00%)p1.00(97.46%)d0.03(2.54%) 0.000000712 - 4.790699095
107 RY*(20)O3 s(0.35%)p0.31(0.11%)d99.99(99.55%) 0.000000183 - 6.769438703
108 RY*(21)O3 s(0.00%)p1.00(76.75%)d0.30(23.25%) 0.000004402 - 0.994914551
109 RY*(22)O3 s(1.98%)p0.32(0.63%)d49.29(97.40%) 0.000001158 - 6.599382329
110 RY*(1)O4 s(27.62%)p2.39(66.16%)d0.22(6.22%) 0.003066402 - 0.879138532
111 RY*(2)O4 s(13.42%)p5.04(67.64%)d1.41(18.94%) 0.002147108 - 0.942403316
112 RY*(3)O4 s(34.57%)p0.79(27.18%)d1.11(38.25%) 0.001027631 - 1.418223486
113 RY*(4)O4 s(8.39%)p0.92(7.70%)d10.00(83.91%) 0.000679922 - 1.737225663
114 RY*(5)O4 s(19.98%)p3.35(66.86%)d0.66(13.16%) 0.000280217 - 1.910700706
115 RY*(6)O4 s(21.52%)p2.41(51.86%)d1.24(26.63%) 0.000216792 - 1.550807215
116 RY*(7)O4 s(10.02%)p6.70(67.10%)d2.28(22.89%) 0.000112793 - 1.660146294
117 RY*(8)O4 s(2.67%)p13.91(37.20%)d22.48(60.12%) 0.000055994 - 2.517430876
118 RY*(9)O4 s(18.83%)p1.70(31.99%)d2.61(49.18%) 0.000030658 - 2.702791647
119 RY*(10)O4 s(9.54%)p8.63(82.34%)d0.85(8.12%) 0.000013607 - 1.228180559
120 RY*(11)O4 s(99.83%)p0.00(0.08%)d0.00(0.08%) 0.000000067 - 49.441298775
121 RY*(12)O4 s(8.56%)p10.48(89.65%)d0.21(1.79%) 0.000001815 - 4.336195724
122 RY*(13)O4 s(3.56%)p23.77(84.64%)d3.31(11.80%) 0.000001459 - 4.527843377
123 RY*(14)O4 s(0.11%)p54.58(5.73%)d99.99(94.16%) 0.000001061 - 6.543451467
124 RY*(15)O4 s(7.60%)p8.70(66.12%)d3.46(26.29%) 0.000008270 - 1.343000059
125 RY*(16)O4 s(1.40%)p0.58(0.82%)d69.65(97.78%) 0.000002948 - 6.785648623
126 RY*(17)O4 s(0.45%)p99.99(91.46%)d18.05(8.09%) 0.000001054 - 4.714327936
127 RY*(18)O4 s(6.15%)p0.82(5.06%)d14.45(88.79%) 0.000003909 - 6.236295969
128 RY*(19)O4 s(0.79%)p19.40(15.27%)d99.99(83.95%) 0.000008160 - 2.186172509
129 RY*(20)O4 s(0.74%)p1.22(0.90%)d99.99(98.35%) 0.000001610 - 6.754266056
130 RY*(21)O4 s(3.10%)p9.88(30.67%)d21.34(66.23%) 0.000009081 - 1.785239763
131 RY*(22)O4 s(0.85%)p4.95(4.20%)d99.99(94.95%) 0.000001621 - 6.854766789
132 RY*(1)C5 s(4.34%)p18.41(79.97%)d3.61(15.69%) 0.005189527 - 0.922339851
133 RY*(2)C5 s(15.28%)p4.44(67.79%)d1.11(16.93%) 0.004421419 - 0.872740487
134 RY*(3)C5 s(11.15%)p3.51(39.16%)d4.46(49.69%) 0.002702445 - 1.201267706
135 RY*(4)C5 s(13.72%)p5.55(76.17%)d0.74(10.11%) 0.002030898 - 0.954309623
136 RY*(5)C5 s(10.84%)p4.91(53.26%)d3.31(35.90%) 0.001255328 - 1.359186707
137 RY*(6)C5 s(7.64%)p2.12(16.19%)d9.97(76.17%) 0.000749077 - 1.477413889
138 RY*(7)C5 s(52.91%)p0.24(12.48%)d0.65(34.60%) 0.000679047 - 1.508668877
139 RY*(8)C5 s(22.11%)p0.40(8.91%)d3.12(68.98%) 0.000421707 - 2.124781276
140 RY*(9)C5 s(20.58%)p1.87(38.52%)d1.99(40.90%) 0.000354046 - 1.779603616
141 RY*(10)C5 s(0.63%)p82.06(51.53%)d76.20(47.84%) 0.000248491 - 1.764863983
142 RY*(11)C5 s(4.27%)p10.41(44.52%)d11.98(51.20%) 0.000183039 - 2.677903819
143 RY*(12)C5 s(2.27%)p31.17(70.86%)d11.82(26.87%) 0.000070688 - 1.760047444
144 RY*(13)C5 s(0.17%)p99.99(47.21%)d99.99(52.62%) 0.000066857 - 1.514349668
145 RY*(14)C5 s(1.19%)p11.59(13.76%)d71.66(85.05%) 0.000051949 - 2.388741530
146 RY*(15)C5 s(4.70%)p4.48(21.07%)d15.78(74.23%) 0.000027388 - 2.818034913
147 RY*(16)C5 s(10.51%)p5.40(56.74%)d3.12(32.75%) 0.000022037 - 2.354733095
148 RY*(17)C5 s(8.02%)p5.35(42.90%)d6.12(49.08%) 0.000025679 - 2.099576962
149 RY*(18)C5 s(1.87%)p9.84(18.39%)d42.66(79.74%) 0.000003675 - 3.310458768
150 RY*(19)C5 s(97.87%)p0.02(1.94%)d0.00(0.19%) 0.000000838 - 22.592434904
151 RY*(20)C5 s(2.03%)p7.92(16.09%)d40.29(81.88%) 0.000002967 - 2.019134468
152 RY*(21)C5 s(0.03%)p99.99(54.05%)d99.99(45.92%) 0.000000144 - 2.377786814
153 RY*(22)C5 s(7.79%)p8.88(69.13%)d2.96(23.08%) 0.000001649 - 2.216325745
154 RY*(1)H6 s(99.14%)p0.01(0.86%) 0.001849189 - 0.908453385
155 RY*(2)H6 s(8.03%)p11.46(91.97%) 0.000166111 - 2.267064500
156 RY*(3)H6 s(91.50%)p0.09(8.50%) 0.000116630 - 2.020884259
157 RY*(4)H6 s(0.27%)p99.99(99.73%) 0.000086277 - 2.735972112
158 RY*(5)H6 s(1.11%)p89.45(98.89%) 0.000044070 - 2.320826003
159 RY*(1)C7 s(22.23%)p3.22(71.53%)d0.28(6.24%) 0.002898550 - 0.839824674
160 RY*(2)C7 s(0.29%)p99.99(96.54%)d10.82(3.17%) 0.002571915 - 0.629811238
161 RY*(3)C7 s(24.33%)p2.08(50.71%)d1.03(24.95%) 0.000678016 - 0.779093020
162 RY*(4)C7 s(30.32%)p0.90(27.35%)d1.40(42.33%) 0.000333422 - 1.416739559
163 RY*(5)C7 s(3.40%)p18.25(62.14%)d10.12(34.45%) 0.000241631 - 0.810883486
164 RY*(6)C7 s(11.90%)p3.67(43.73%)d3.73(44.37%) 0.000198241 - 1.166408541
165 RY*(7)C7 s(13.66%)p0.81(11.00%)d5.52(75.34%) 0.000112732 - 1.103428113
166 RY*(8)C7 s(24.30%)p2.04(49.48%)d1.08(26.22%) 0.000066167 - 1.139100501
167 RY*(9)C7 s(6.54%)p4.74(31.04%)d9.54(62.42%) 0.000072600 - 1.411461838
168 RY*(10)C7 s(5.16%)p11.06(56.99%)d7.34(37.85%) 0.000050617 - 1.021841053
169 RY*(11)C7 s(3.13%)p16.12(50.42%)d14.85(46.45%) 0.000029594 - 1.089930162
170 RY*(12)C7 s(6.93%)p12.26(84.90%)d1.18(8.18%) 0.000004616 - 2.644014165
171 RY*(13)C7 s(1.43%)p43.15(61.59%)d25.91(36.98%) 0.000007042 - 0.757406412
172 RY*(14)C7 s(0.42%)p2.86(1.20%)d99.99(98.39%) 0.000001230 - 3.399113030
173 RY*(15)C7 s(0.48%)p99.99(86.08%)d28.26(13.44%) 0.000004268 - 2.644803363
174 RY*(16)C7 s(0.58%)p5.67(3.27%)d99.99(96.16%) 0.000001523 - 3.292010661
175 RY*(17)C7 s(29.00%)p0.33(9.54%)d2.12(61.46%) 0.000008225 - 1.263811430
176 RY*(18)C7 s(3.01%)p1.09(3.27%)d31.17(93.72%) 0.000002896 - 3.203419280
177 RY*(19)C7 s(12.00%)p6.98(83.73%)d0.36(4.27%) 0.000006113 - 1.984546453
178 RY*(20)C7 s(1.59%)p5.21(8.26%)d56.87(90.16%) 0.000004424 - 3.191998662
179 RY*(21)C7 s(98.66%)p0.01(1.13%)d0.00(0.21%) 0.000000178 - 22.971660502
180 RY*(22)C7 s(0.66%)p9.85(6.50%)d99.99(92.84%) 0.000004717 - 3.370459718
181 RY*(1)H8 s(95.70%)p0.04(4.30%) 0.000627144 - 0.881391803
182 RY*(2)H8 s(47.86%)p1.09(52.14%) 0.000156095 - 1.981294664
183 RY*(3)H8 s(4.88%)p19.51(95.12%) 0.000111376 - 1.991977336
184 RY*(4)H8 s(48.07%)p1.08(51.93%) 0.000071003 - 2.067228405
185 RY*(5)H8 s(3.52%)p27.40(96.48%) 0.000023384 - 2.681579932
186 RY*(1)H9 s(99.84%)p0.00(0.16%) 0.001786541 - 0.857696822
187 RY*(2)H9 s(9.35%)p9.70(90.65%) 0.000135134 - 2.039239027
188 RY*(3)H9 s(75.15%)p0.33(24.85%) 0.000104870 - 2.291227089
189 RY*(4)H9 s(0.11%)p99.99(99.89%) 0.000104894 - 1.963858024
190 RY*(5)H9 s(15.57%)p5.42(84.43%) 0.000041438 - 2.448650420
191 RY*(1)H10 s(98.49%)p0.02(1.51%) 0.000776258 - 0.848912715
192 RY*(2)H10 s(58.80%)p0.70(41.20%) 0.000132827 - 1.957764665
193 RY*(3)H10 s(2.27%)p43.06(97.73%) 0.000117286 - 2.056344407
194 RY*(4)H10 s(31.81%)p2.14(68.19%) 0.000080591 - 2.230225076
195 RY*(5)H10 s(8.66%)p10.55(91.34%) 0.000041782 - 2.495331988
196 RY*(1)C11 s(22.23%)p3.22(71.53%)d0.28(6.24%) 0.002898550 - 0.839824674
197 RY*(2)C11 s(0.29%)p99.99(96.54%)d10.82(3.17%) 0.002571915 - 0.629811238
198 RY*(3)C11 s(24.33%)p2.08(50.71%)d1.03(24.95%) 0.000678016 - 0.779093020
199 RY*(4)C11 s(30.32%)p0.90(27.35%)d1.40(42.33%) 0.000333422 - 1.416739562
200 RY*(5)C11 s(3.40%)p18.25(62.14%)d10.12(34.45%) 0.000241631 - 0.810883483
201 RY*(6)C11 s(11.90%)p3.67(43.73%)d3.73(44.37%) 0.000198241 - 1.166408540
202 RY*(7)C11 s(13.66%)p0.81(11.00%)d5.52(75.34%) 0.000112732 - 1.103428112
203 RY*(8)C11 s(24.30%)p2.04(49.48%)d1.08(26.22%) 0.000066167 - 1.139100504
204 RY*(9)C11 s(6.54%)p4.74(31.04%)d9.54(62.42%) 0.000072600 - 1.411461836
205 RY*(10)C11 s(5.16%)p11.06(56.99%)d7.34(37.85%) 0.000050617 - 1.021841052
206 RY*(11)C11 s(3.13%)p16.12(50.42%)d14.85(46.45%) 0.000029594 - 1.089930141
207 RY*(12)C11 s(6.93%)p12.26(84.90%)d1.18(8.18%) 0.000004616 - 2.644014170
208 RY*(13)C11 s(1.43%)p43.15(61.59%)d25.91(36.98%) 0.000007042 - 0.757406412
209 RY*(14)C11 s(0.42%)p2.86(1.20%)d99.99(98.39%) 0.000001230 - 3.399113030
210 RY*(15)C11 s(0.48%)p99.99(86.08%)d28.26(13.44%) 0.000004268 - 2.644803364
211 RY*(16)C11 s(0.58%)p5.67(3.27%)d99.99(96.16%) 0.000001523 - 3.292010663
212 RY*(17)C11 s(29.00%)p0.33(9.54%)d2.12(61.46%) 0.000008225 - 1.263811445
213 RY*(18)C11 s(3.01%)p1.09(3.27%)d31.17(93.72%) 0.000002896 - 3.203419278
214 RY*(19)C11 s(12.00%)p6.98(83.73%)d0.36(4.27%) 0.000006113 - 1.984546467
215 RY*(20)C11 s(1.59%)p5.21(8.26%)d56.87(90.16%) 0.000004424 - 3.191998656
216 RY*(21)C11 s(98.66%)p0.01(1.13%)d0.00(0.21%) 0.000000178 - 22.971660500
217 RY*(22)C11 s(0.66%)p9.85(6.50%)d99.99(92.84%) 0.000004717 - 3.370459714
218 RY*(1)H12 s(98.49%)p0.02(1.51%) 0.000776258 - 0.848912715
219 RY*(2)H12 s(58.80%)p0.70(41.20%) 0.000132827 - 1.957764665
220 RY*(3)H12 s(2.27%)p43.06(97.73%) 0.000117286 - 2.056344408
221 RY*(4)H12 s(31.81%)p2.14(68.19%) 0.000080591 - 2.230225077
222 RY*(5)H12 s(8.66%)p10.55(91.34%) 0.000041782 - 2.495331987
223 RY*(1)H13 s(95.70%)p0.04(4.30%) 0.000627144 - 0.881391803
224 RY*(2)H13 s(47.86%)p1.09(52.14%) 0.000156095 - 1.981294664
225 RY*(3)H13 s(4.88%)p19.51(95.12%) 0.000111376 - 1.991977336
226 RY*(4)H13 s(48.07%)p1.08(51.93%) 0.000071003 - 2.067228405
227 RY*(5)H13 s(3.52%)p27.40(96.48%) 0.000023384 - 2.681579932
228 RY*(1)H14 s(99.84%)p0.00(0.16%) 0.001786541 - 0.857696822
229 RY*(2)H14 s(9.35%)p9.70(90.65%) 0.000135134 - 2.039239027
230 RY*(3)H14 s(75.15%)p0.33(24.85%) 0.000104870 - 2.291227089
231 RY*(4)H14 s(0.11%)p99.99(99.89%) 0.000104894 - 1.963858024
232 RY*(5)H14 s(15.57%)p5.42(84.43%) 0.000041438 - 2.448650420
233 RY*(1)H15 s(99.14%)p0.01(0.86%) 0.001849189 - 0.908453385
234 RY*(2)H15 s(8.03%)p11.46(91.97%) 0.000166111 - 2.267064500
235 RY*(3)H15 s(91.50%)p0.09(8.50%) 0.000116630 - 2.020884259
236 RY*(4)H15 s(0.27%)p99.99(99.73%) 0.000086277 - 2.735972112
237 RY*(5)H15 s(1.11%)p89.45(98.89%) 0.000044070 - 2.320826004

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 238, 239 1.983832302 - -0.846116622
2 BD(1)C1-C5 240, 241 1.966494233 - -0.642390162
3 BD(1)C1-C11 242, 243 1.974150064 - -0.652230268
4 BD(1)C1-H15 244, 245 1.977549835 - -0.526635111
5 BD(1)O2-O3 246, 247 1.985858896 - -0.726671643
6 BD(1)O3-O4 248, 249 1.985858896 - -0.726671643
7 BD(1)O4-C5 250, 251 1.983832302 - -0.846116622
8 BD(1)C5-H6 252, 253 1.977549835 - -0.526635111
9 BD(1)C5-C7 254, 255 1.974150064 - -0.652230268
10 BD(1)C7-H8 256, 257 1.980010360 - -0.524172604
11 BD(1)C7-H9 258, 259 1.987807291 - -0.522679472
12 BD(1)C7-H10 260, 261 1.986353981 - -0.521280033
13 BD(1)C11-H12 262, 263 1.986353981 - -0.521280033
14 BD(1)C11-H13 264, 265 1.980010360 - -0.524172604
15 BD(1)C11-H14 266, 267 1.987807291 - -0.522679472
16 CR(1)C1 268 1.999154928 - -10.119012867
17 CR(1)O2 269 1.999770264 - -19.012284414
18 CR(1)O3 270 1.999906656 - -19.103191833
19 CR(1)O4 271 1.999770264 - -19.012284414
20 CR(1)C5 272 1.999154928 - -10.119012867
21 CR(1)C7 273 1.999283737 - -10.045130359
22 CR(1)C11 274 1.999283737 - -10.045130359
23 LP(1)O2 275 1.977991356 - -0.660823301
24 LP(2)O2 276 1.944116430 - -0.390433536
25 LP(1)O3 277 1.992487596 - -0.342421663
26 LP(2)O3 278 1.988594514 - -0.827550529
27 LP(1)O4 279 1.977991356 - -0.660823301
28 LP(2)O4 280 1.944116430 - -0.390433536
29 RY*(1)C1 281 0.005189527 - 0.922339851
30 RY*(2)C1 282 0.004421419 - 0.872740487
31 RY*(3)C1 283 0.002702445 - 1.201267707
32 RY*(4)C1 284 0.002030898 - 0.954309623
33 RY*(5)C1 285 0.001255328 - 1.359186706
34 RY*(6)C1 286 0.000749077 - 1.477413887
35 RY*(7)C1 287 0.000679047 - 1.508668886
36 RY*(8)C1 288 0.000421707 - 2.124781295
37 RY*(9)C1 289 0.000354046 - 1.779603627
38 RY*(10)C1 290 0.000248491 - 1.764863982
39 RY*(11)C1 291 0.000183039 - 2.677903829
40 RY*(12)C1 292 0.000070688 - 1.760047432
41 RY*(13)C1 293 0.000066857 - 1.514349659
42 RY*(14)C1 294 0.000051949 - 2.388741545
43 RY*(15)C1 295 0.000027388 - 2.818034907
44 RY*(16)C1 296 0.000022037 - 2.354733218
45 RY*(17)C1 297 0.000025679 - 2.099576934
46 RY*(18)C1 298 0.000003675 - 3.310458745
47 RY*(19)C1 299 0.000000838 - 22.592434871
48 RY*(20)C1 300 0.000002967 - 2.019134427
49 RY*(21)C1 301 0.000000144 - 2.377786813
50 RY*(22)C1 302 0.000001649 - 2.216325715
51 RY*(1)O2 303 0.003066402 - 0.879138532
52 RY*(2)O2 304 0.002147108 - 0.942403316
53 RY*(3)O2 305 0.001027631 - 1.418223486
54 RY*(4)O2 306 0.000679922 - 1.737225663
55 RY*(5)O2 307 0.000280217 - 1.910700707
56 RY*(6)O2 308 0.000216792 - 1.550807215
57 RY*(7)O2 309 0.000112793 - 1.660146293
58 RY*(8)O2 310 0.000055994 - 2.517430880
59 RY*(9)O2 311 0.000030658 - 2.702791646
60 RY*(10)O2 312 0.000013607 - 1.228180609
61 RY*(11)O2 313 0.000000067 - 49.441298775
62 RY*(12)O2 314 0.000001815 - 4.336195712
63 RY*(13)O2 315 0.000001459 - 4.527843376
64 RY*(14)O2 316 0.000001061 - 6.543451457
65 RY*(15)O2 317 0.000008270 - 1.343000053
66 RY*(16)O2 318 0.000002948 - 6.785648622
67 RY*(17)O2 319 0.000001054 - 4.714327935
68 RY*(18)O2 320 0.000003909 - 6.236295970
69 RY*(19)O2 321 0.000008160 - 2.186172510
70 RY*(20)O2 322 0.000001610 - 6.754266055
71 RY*(21)O2 323 0.000009081 - 1.785239763
72 RY*(22)O2 324 0.000001621 - 6.854766767
73 RY*(1)O3 325 0.001889326 - 1.611178343
74 RY*(2)O3 326 0.001564863 - 1.091189278
75 RY*(3)O3 327 0.000943870 - 1.700555544
76 RY*(4)O3 328 0.000928391 - 1.154796297
77 RY*(5)O3 329 0.000554035 - 1.579172545
78 RY*(6)O3 330 0.000465703 - 1.751714278
79 RY*(7)O3 331 0.000156594 - 1.113672561
80 RY*(8)O3 332 0.000042184 - 2.372552840
81 RY*(9)O3 333 0.000028116 - 1.779904552
82 RY*(10)O3 334 0.000014658 - 2.022265126
83 RY*(11)O3 335 0.000000520 - 4.719058413
84 RY*(12)O3 336 0.000001675 - 4.111611765
85 RY*(13)O3 337 0.000000011 - 49.405436602
86 RY*(14)O3 338 0.000000516 - 6.745963152
87 RY*(15)O3 339 0.000004753 - 1.533613072
88 RY*(16)O3 340 0.000000466 - 6.452576527
89 RY*(17)O3 341 0.000005020 - 1.479803516
90 RY*(18)O3 342 0.000001804 - 6.932609473
91 RY*(19)O3 343 0.000000712 - 4.790699095
92 RY*(20)O3 344 0.000000183 - 6.769438703
93 RY*(21)O3 345 0.000004402 - 0.994914551
94 RY*(22)O3 346 0.000001158 - 6.599382329
95 RY*(1)O4 347 0.003066402 - 0.879138532
96 RY*(2)O4 348 0.002147108 - 0.942403316
97 RY*(3)O4 349 0.001027631 - 1.418223486
98 RY*(4)O4 350 0.000679922 - 1.737225663
99 RY*(5)O4 351 0.000280217 - 1.910700706
100 RY*(6)O4 352 0.000216792 - 1.550807215
101 RY*(7)O4 353 0.000112793 - 1.660146294
102 RY*(8)O4 354 0.000055994 - 2.517430876
103 RY*(9)O4 355 0.000030658 - 2.702791647
104 RY*(10)O4 356 0.000013607 - 1.228180559
105 RY*(11)O4 357 0.000000067 - 49.441298775
106 RY*(12)O4 358 0.000001815 - 4.336195724
107 RY*(13)O4 359 0.000001459 - 4.527843377
108 RY*(14)O4 360 0.000001061 - 6.543451467
109 RY*(15)O4 361 0.000008270 - 1.343000059
110 RY*(16)O4 362 0.000002948 - 6.785648623
111 RY*(17)O4 363 0.000001054 - 4.714327936
112 RY*(18)O4 364 0.000003909 - 6.236295969
113 RY*(19)O4 365 0.000008160 - 2.186172509
114 RY*(20)O4 366 0.000001610 - 6.754266056
115 RY*(21)O4 367 0.000009081 - 1.785239763
116 RY*(22)O4 368 0.000001621 - 6.854766789
117 RY*(1)C5 369 0.005189527 - 0.922339851
118 RY*(2)C5 370 0.004421419 - 0.872740487
119 RY*(3)C5 371 0.002702445 - 1.201267706
120 RY*(4)C5 372 0.002030898 - 0.954309623
121 RY*(5)C5 373 0.001255328 - 1.359186707
122 RY*(6)C5 374 0.000749077 - 1.477413889
123 RY*(7)C5 375 0.000679047 - 1.508668877
124 RY*(8)C5 376 0.000421707 - 2.124781276
125 RY*(9)C5 377 0.000354046 - 1.779603616
126 RY*(10)C5 378 0.000248491 - 1.764863983
127 RY*(11)C5 379 0.000183039 - 2.677903819
128 RY*(12)C5 380 0.000070688 - 1.760047444
129 RY*(13)C5 381 0.000066857 - 1.514349668
130 RY*(14)C5 382 0.000051949 - 2.388741530
131 RY*(15)C5 383 0.000027388 - 2.818034913
132 RY*(16)C5 384 0.000022037 - 2.354733095
133 RY*(17)C5 385 0.000025679 - 2.099576962
134 RY*(18)C5 386 0.000003675 - 3.310458768
135 RY*(19)C5 387 0.000000838 - 22.592434904
136 RY*(20)C5 388 0.000002967 - 2.019134468
137 RY*(21)C5 389 0.000000144 - 2.377786814
138 RY*(22)C5 390 0.000001649 - 2.216325745
139 RY*(1)H6 391 0.001849189 - 0.908453385
140 RY*(2)H6 392 0.000166111 - 2.267064500
141 RY*(3)H6 393 0.000116630 - 2.020884259
142 RY*(4)H6 394 0.000086277 - 2.735972112
143 RY*(5)H6 395 0.000044070 - 2.320826003
144 RY*(1)C7 396 0.002898550 - 0.839824674
145 RY*(2)C7 397 0.002571915 - 0.629811238
146 RY*(3)C7 398 0.000678016 - 0.779093020
147 RY*(4)C7 399 0.000333422 - 1.416739559
148 RY*(5)C7 400 0.000241631 - 0.810883486
149 RY*(6)C7 401 0.000198241 - 1.166408541
150 RY*(7)C7 402 0.000112732 - 1.103428113
151 RY*(8)C7 403 0.000066167 - 1.139100501
152 RY*(9)C7 404 0.000072600 - 1.411461838
153 RY*(10)C7 405 0.000050617 - 1.021841053
154 RY*(11)C7 406 0.000029594 - 1.089930162
155 RY*(12)C7 407 0.000004616 - 2.644014165
156 RY*(13)C7 408 0.000007042 - 0.757406412
157 RY*(14)C7 409 0.000001230 - 3.399113030
158 RY*(15)C7 410 0.000004268 - 2.644803363
159 RY*(16)C7 411 0.000001523 - 3.292010661
160 RY*(17)C7 412 0.000008225 - 1.263811430
161 RY*(18)C7 413 0.000002896 - 3.203419280
162 RY*(19)C7 414 0.000006113 - 1.984546453
163 RY*(20)C7 415 0.000004424 - 3.191998662
164 RY*(21)C7 416 0.000000178 - 22.971660502
165 RY*(22)C7 417 0.000004717 - 3.370459718
166 RY*(1)H8 418 0.000627144 - 0.881391803
167 RY*(2)H8 419 0.000156095 - 1.981294664
168 RY*(3)H8 420 0.000111376 - 1.991977336
169 RY*(4)H8 421 0.000071003 - 2.067228405
170 RY*(5)H8 422 0.000023384 - 2.681579932
171 RY*(1)H9 423 0.001786541 - 0.857696822
172 RY*(2)H9 424 0.000135134 - 2.039239027
173 RY*(3)H9 425 0.000104870 - 2.291227089
174 RY*(4)H9 426 0.000104894 - 1.963858024
175 RY*(5)H9 427 0.000041438 - 2.448650420
176 RY*(1)H10 428 0.000776258 - 0.848912715
177 RY*(2)H10 429 0.000132827 - 1.957764665
178 RY*(3)H10 430 0.000117286 - 2.056344407
179 RY*(4)H10 431 0.000080591 - 2.230225076
180 RY*(5)H10 432 0.000041782 - 2.495331988
181 RY*(1)C11 433 0.002898550 - 0.839824674
182 RY*(2)C11 434 0.002571915 - 0.629811238
183 RY*(3)C11 435 0.000678016 - 0.779093020
184 RY*(4)C11 436 0.000333422 - 1.416739562
185 RY*(5)C11 437 0.000241631 - 0.810883483
186 RY*(6)C11 438 0.000198241 - 1.166408540
187 RY*(7)C11 439 0.000112732 - 1.103428112
188 RY*(8)C11 440 0.000066167 - 1.139100504
189 RY*(9)C11 441 0.000072600 - 1.411461836
190 RY*(10)C11 442 0.000050617 - 1.021841052
191 RY*(11)C11 443 0.000029594 - 1.089930141
192 RY*(12)C11 444 0.000004616 - 2.644014170
193 RY*(13)C11 445 0.000007042 - 0.757406412
194 RY*(14)C11 446 0.000001230 - 3.399113030
195 RY*(15)C11 447 0.000004268 - 2.644803364
196 RY*(16)C11 448 0.000001523 - 3.292010663
197 RY*(17)C11 449 0.000008225 - 1.263811445
198 RY*(18)C11 450 0.000002896 - 3.203419278
199 RY*(19)C11 451 0.000006113 - 1.984546467
200 RY*(20)C11 452 0.000004424 - 3.191998656
201 RY*(21)C11 453 0.000000178 - 22.971660500
202 RY*(22)C11 454 0.000004717 - 3.370459714
203 RY*(1)H12 455 0.000776258 - 0.848912715
204 RY*(2)H12 456 0.000132827 - 1.957764665
205 RY*(3)H12 457 0.000117286 - 2.056344408
206 RY*(4)H12 458 0.000080591 - 2.230225077
207 RY*(5)H12 459 0.000041782 - 2.495331987
208 RY*(1)H13 460 0.000627144 - 0.881391803
209 RY*(2)H13 461 0.000156095 - 1.981294664
210 RY*(3)H13 462 0.000111376 - 1.991977336
211 RY*(4)H13 463 0.000071003 - 2.067228405
212 RY*(5)H13 464 0.000023384 - 2.681579932
213 RY*(1)H14 465 0.001786541 - 0.857696822
214 RY*(2)H14 466 0.000135134 - 2.039239027
215 RY*(3)H14 467 0.000104870 - 2.291227089
216 RY*(4)H14 468 0.000104894 - 1.963858024
217 RY*(5)H14 469 0.000041438 - 2.448650420
218 RY*(1)H15 470 0.001849189 - 0.908453385
219 RY*(2)H15 471 0.000166111 - 2.267064500
220 RY*(3)H15 472 0.000116630 - 2.020884259
221 RY*(4)H15 473 0.000086277 - 2.735972112
222 RY*(5)H15 474 0.000044070 - 2.320826004
223 BD*(1)C1-O2 0.037440458 - 0.260923206
224 BD*(1)C1-C5 0.043258093 - 0.348341024
225 BD*(1)C1-C11 0.012134000 - 0.365400622
226 BD*(1)C1-H15 0.037115622 - 0.366369392
227 BD*(1)O2-O3 0.060309111 - 0.044377649
228 BD*(1)O3-O4 0.060309111 - 0.044377649
229 BD*(1)O4-C5 0.037440458 - 0.260923206
230 BD*(1)C5-H6 0.037115622 - 0.366369392
231 BD*(1)C5-C7 0.012134000 - 0.365400622
232 BD*(1)C7-H8 0.004697405 - 0.375548793
233 BD*(1)C7-H9 0.008116708 - 0.380858981
234 BD*(1)C7-H10 0.005579529 - 0.383626694
235 BD*(1)C11-H12 0.005579529 - 0.383626694
236 BD*(1)C11-H13 0.004697405 - 0.375548793
237 BD*(1)C11-H14 0.008116708 - 0.380858981

Quote

FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN