WebMO Job Summary

146434: C8H8O acetophenone, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C8H8O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -385.011751256 Hartree
Dipole Moment 3.2038 Debye
Server class (147419)
CPU time 198.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.7082251 0.12369307503
b 1.2158242 0.04055552992
c 0.9208379 0.03071584609

Partial Charges

Atom Symbol Charge
1 C -0.512180  
2 C 0.342427  
3 C 0.910400  
4 C 0.080282  
5 C -0.186908  
6 C -0.062801  
7 C -0.277571  
8 C -0.752718  
9 H 0.095620  
10 H 0.087856  
11 H 0.090329  
12 H 0.090403  
13 H 0.127730  
14 O -0.462215  
15 H 0.151196  
16 H 0.139075  
17 H 0.139075  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.11439
2 - 2 - -10.26656
3 - 2 - -10.19386
4 - 2 - -10.19295
5 - 2 - -10.19219
6 - 2 - -10.18932
7 - 2 - -10.18747
8 - 2 - -10.1863
9 - 2 - -10.17755
10 - 2 - -1.0488
11 - 2 - -0.87601
12 - 2 - -0.78462
13 - 2 - -0.76525
14 - 2 - -0.74047
15 - 2 - -0.64115
16 - 2 - -0.62107
17 - 2 - -0.56471
18 - 2 - -0.52281
19 - 2 - -0.47966
20 - 2 - -0.47064
21 - 2 - -0.45909
22 - 2 - -0.4529
23 - 2 - -0.43943
24 - 2 - -0.42701
25 - 2 - -0.40156
26 - 2 - -0.39128
27 - 2 - -0.37206
28 - 2 - -0.36441
29 - 2 - -0.35912
30 - 2 - -0.27413
31 - 2 - -0.2706
32 - 2 - -0.26094
33 - 0 - -0.07001
34 - 0 - -0.02778
35 - 0 - -0.00475
36 - 0 - 0.01086
37 - 0 - 0.0216
38 - 0 - 0.0222
39 - 0 - 0.03669
40 - 0 - 0.04017
41 - 0 - 0.04353
42 - 0 - 0.05136
43 - 0 - 0.06604
44 - 0 - 0.06699
45 - 0 - 0.06855
46 - 0 - 0.08251
47 - 0 - 0.0845
48 - 0 - 0.09913
49 - 0 - 0.1019
50 - 0 - 0.11285
51 - 0 - 0.11537
52 - 0 - 0.13298
53 - 0 - 0.13331
54 - 0 - 0.14216
55 - 0 - 0.14379
56 - 0 - 0.15082
57 - 0 - 0.16176
58 - 0 - 0.16349
59 - 0 - 0.16588
60 - 0 - 0.16861
61 - 0 - 0.17927
62 - 0 - 0.18773
63 - 0 - 0.19341
64 - 0 - 0.19609
65 - 0 - 0.20801
66 - 0 - 0.21093
67 - 0 - 0.21201
68 - 0 - 0.21969
69 - 0 - 0.22287
70 - 0 - 0.23138
71 - 0 - 0.23639
72 - 0 - 0.24321
73 - 0 - 0.2488
74 - 0 - 0.25277
75 - 0 - 0.26257
76 - 0 - 0.27816
77 - 0 - 0.28289
78 - 0 - 0.29709
79 - 0 - 0.29901
80 - 0 - 0.31175
81 - 0 - 0.3204
82 - 0 - 0.32895
83 - 0 - 0.33224
84 - 0 - 0.35458
85 - 0 - 0.37793
86 - 0 - 0.40822
87 - 0 - 0.41414
88 - 0 - 0.43828
89 - 0 - 0.45932
90 - 0 - 0.45991
91 - 0 - 0.47602
92 - 0 - 0.49875
93 - 0 - 0.50282
94 - 0 - 0.50924
95 - 0 - 0.51816
96 - 0 - 0.52
97 - 0 - 0.52694
98 - 0 - 0.5296
99 - 0 - 0.5461
100 - 0 - 0.54615
101 - 0 - 0.5539
102 - 0 - 0.58447
103 - 0 - 0.5932
104 - 0 - 0.59787
105 - 0 - 0.60089
106 - 0 - 0.6188
107 - 0 - 0.61939
108 - 0 - 0.63256
109 - 0 - 0.64138
110 - 0 - 0.64533
111 - 0 - 0.66121
112 - 0 - 0.67928
113 - 0 - 0.68768
114 - 0 - 0.69289
115 - 0 - 0.70324
116 - 0 - 0.71212
117 - 0 - 0.72072
118 - 0 - 0.74193
119 - 0 - 0.74649
120 - 0 - 0.75616
121 - 0 - 0.77013
122 - 0 - 0.78207
123 - 0 - 0.78768
124 - 0 - 0.80192
125 - 0 - 0.814
126 - 0 - 0.82641
127 - 0 - 0.82816
128 - 0 - 0.83438
129 - 0 - 0.84633
130 - 0 - 0.85289
131 - 0 - 0.85789
132 - 0 - 0.89976
133 - 0 - 0.96864
134 - 0 - 0.988
135 - 0 - 0.99919
136 - 0 - 0.99948
137 - 0 - 1.03708
138 - 0 - 1.04971
139 - 0 - 1.07927
140 - 0 - 1.10876
141 - 0 - 1.11238
142 - 0 - 1.13942
143 - 0 - 1.14065
144 - 0 - 1.14943
145 - 0 - 1.16024
146 - 0 - 1.16639
147 - 0 - 1.20235
148 - 0 - 1.20877
149 - 0 - 1.23138
150 - 0 - 1.2489
151 - 0 - 1.27722
152 - 0 - 1.29607
153 - 0 - 1.29835
154 - 0 - 1.31018
155 - 0 - 1.3215
156 - 0 - 1.32794
157 - 0 - 1.33051
158 - 0 - 1.33699
159 - 0 - 1.35361
160 - 0 - 1.40117
161 - 0 - 1.44343
162 - 0 - 1.47556
163 - 0 - 1.49248
164 - 0 - 1.49539
165 - 0 - 1.5339
166 - 0 - 1.55644
167 - 0 - 1.56588
168 - 0 - 1.60949
169 - 0 - 1.62798
170 - 0 - 1.63221
171 - 0 - 1.66745
172 - 0 - 1.69049
173 - 0 - 1.70828
174 - 0 - 1.73135
175 - 0 - 1.77214
176 - 0 - 1.79003
177 - 0 - 1.80744
178 - 0 - 1.84064
179 - 0 - 1.9231
180 - 0 - 1.93463
181 - 0 - 1.96907
182 - 0 - 1.97755
183 - 0 - 2.01608
184 - 0 - 2.04693
185 - 0 - 2.15965
186 - 0 - 2.17633
187 - 0 - 2.21973
188 - 0 - 2.23343
189 - 0 - 2.24316
190 - 0 - 2.32578
191 - 0 - 2.33413
192 - 0 - 2.34751
193 - 0 - 2.37488
194 - 0 - 2.40159
195 - 0 - 2.48572
196 - 0 - 2.55866
197 - 0 - 2.59775
198 - 0 - 2.617
199 - 0 - 2.63693
200 - 0 - 2.64645
201 - 0 - 2.6465
202 - 0 - 2.66127
203 - 0 - 2.7156
204 - 0 - 2.73733
205 - 0 - 2.75005
206 - 0 - 2.76133
207 - 0 - 2.76899
208 - 0 - 2.79809
209 - 0 - 2.8266
210 - 0 - 2.82941
211 - 0 - 2.83165
212 - 0 - 2.86715
213 - 0 - 2.92653
214 - 0 - 2.9481
215 - 0 - 2.98206
216 - 0 - 3.04086
217 - 0 - 3.05412
218 - 0 - 3.09357
219 - 0 - 3.098
220 - 0 - 3.11965
221 - 0 - 3.12099
222 - 0 - 3.17137
223 - 0 - 3.19385
224 - 0 - 3.19815
225 - 0 - 3.2625
226 - 0 - 3.2748
227 - 0 - 3.28042
228 - 0 - 3.28635
229 - 0 - 3.30119
230 - 0 - 3.32451
231 - 0 - 3.3539
232 - 0 - 3.35636
233 - 0 - 3.36568
234 - 0 - 3.38657
235 - 0 - 3.42571
236 - 0 - 3.44227
237 - 0 - 3.46255
238 - 0 - 3.46469
239 - 0 - 3.48052
240 - 0 - 3.53682
241 - 0 - 3.54343
242 - 0 - 3.55777
243 - 0 - 3.5666
244 - 0 - 3.59025
245 - 0 - 3.60508
246 - 0 - 3.61203
247 - 0 - 3.63203
248 - 0 - 3.6447
249 - 0 - 3.66374
250 - 0 - 3.68693
251 - 0 - 3.72016
252 - 0 - 3.74431
253 - 0 - 3.75153
254 - 0 - 3.76719
255 - 0 - 3.80838
256 - 0 - 3.86186
257 - 0 - 3.8787
258 - 0 - 3.90874
259 - 0 - 3.92101
260 - 0 - 3.9368
261 - 0 - 3.96605
262 - 0 - 4.03515
263 - 0 - 4.07667
264 - 0 - 4.09938
265 - 0 - 4.15475
266 - 0 - 4.19271
267 - 0 - 4.29715
268 - 0 - 4.38407
269 - 0 - 4.5307
270 - 0 - 4.58255
271 - 0 - 4.65865
272 - 0 - 4.82069
273 - 0 - 4.91338
274 - 0 - 5.07871
275 - 0 - 5.29067
276 - 0 - 5.39801
277 - 0 - 6.05096
278 - 0 - 6.81612
279 - 0 - 6.87434
280 - 0 - 7.05246
281 - 0 - 7.24786
282 - 0 - 7.2968
283 - 0 - 23.66327
284 - 0 - 23.9323
285 - 0 - 23.98722
286 - 0 - 24.00571
287 - 0 - 24.07838
288 - 0 - 24.11516
289 - 0 - 24.15853
290 - 0 - 24.18482
291 - 0 - 50.04865
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.66686  
2 C 0.56557  
3 C -0.15358  
4 C -0.15034  
5 C -0.20266  
6 C -0.17755  
7 C -0.20661  
8 C -0.17357  
9 H 0.20777  
10 H 0.20791  
11 H 0.20711  
12 H 0.20873  
13 H 0.23087  
14 O -0.56429  
15 H 0.22823  
16 H 0.21964  
17 H 0.21964  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999278859 - -10.037479889
2 C1 Val(2S) 1.114579614 - -0.273328280
3 C1 Ryd(3S) 0.000449937 - 0.808045327
4 C1 Ryd(4S) 0.000252312 - 1.076016919
5 C1 Ryd(5S) 0.000002018 - 23.236096405
6 C1 Val(2p) 1.112438649 - -0.113273792
7 C1 Ryd(4p) 0.001457180 - 0.617570467
8 C1 Ryd(3p) 0.000223296 - 0.342586320
9 C1 Ryd(5p) 0.000058042 - 2.864397625
10 C1 Val(2p) 1.223599011 - -0.113230967
11 C1 Ryd(4p) 0.002263764 - 0.806800870
12 C1 Ryd(3p) 0.000226617 - 0.320401089
13 C1 Ryd(5p) 0.000047581 - 3.055952691
14 C1 Val(2p) 1.205718625 - -0.114649576
15 C1 Ryd(4p) 0.000131196 - 0.583411992
16 C1 Ryd(3p) 0.000021286 - 0.265091818
17 C1 Ryd(5p) 0.000027559 - 2.977503089
18 C1 Ryd(3d) 0.001202601 - 1.617070518
19 C1 Ryd(4d) 0.000083637 - 3.125999562
20 C1 Ryd(3d) 0.000671565 - 1.516831987
21 C1 Ryd(4d) 0.000080156 - 3.015392719
22 C1 Ryd(3d) 0.001260187 - 1.396645037
23 C1 Ryd(4d) 0.000071142 - 2.893504457
24 C1 Ryd(3d) 0.001326126 - 1.750374227
25 C1 Ryd(4d) 0.000151024 - 3.186127093
26 C1 Ryd(3d) 0.001190035 - 1.656198161
27 C1 Ryd(4d) 0.000044376 - 3.141962141
28 C2 Cor(1S) 1.999283548 - -10.140313593
29 C2 Val(2S) 0.846853257 - -0.159863413
30 C2 Ryd(3S) 0.004058461 - 0.922823017
31 C2 Ryd(4S) 0.000135151 - 2.466061977
32 C2 Ryd(5S) 0.000033317 - 20.787267136
33 C2 Val(2p) 0.900059573 - -0.040917823
34 C2 Ryd(4p) 0.011833433 - 1.342354397
35 C2 Ryd(3p) 0.000490847 - 0.541633016
36 C2 Ryd(5p) 0.000134356 - 2.643420086
37 C2 Val(2p) 0.924864931 - -0.029976581
38 C2 Ryd(4p) 0.009289875 - 1.180072206
39 C2 Ryd(3p) 0.000552033 - 0.488454404
40 C2 Ryd(5p) 0.000156617 - 2.520155920
41 C2 Val(2p) 0.730054520 - -0.117979846
42 C2 Ryd(4p) 0.000844309 - 0.717203297
43 C2 Ryd(3p) 0.000418715 - 0.378957160
44 C2 Ryd(5p) 0.000186216 - 2.514076132
45 C2 Ryd(4d) 0.000966207 - 3.425067754
46 C2 Ryd(3d) 0.000053452 - 3.249777802
47 C2 Ryd(4d) 0.000823077 - 2.785474411
48 C2 Ryd(3d) 0.000038691 - 2.469425286
49 C2 Ryd(4d) 0.000785451 - 2.769346163
50 C2 Ryd(3d) 0.000111889 - 2.424021638
51 C2 Ryd(3d) 0.002030189 - 3.277569672
52 C2 Ryd(4d) 0.000048152 - 3.326962991
53 C2 Ryd(4d) 0.000207431 - 2.931418996
54 C2 Ryd(3d) 0.000118608 - 2.715574834
55 C3 Cor(1S) 1.998918156 - -10.047117073
56 C3 Val(2S) 0.909800826 - -0.154428363
57 C3 Ryd(3S) 0.001190023 - 1.070445343
58 C3 Ryd(4S) 0.000108517 - 2.733474079
59 C3 Ryd(5S) 0.000004269 - 20.016546584
60 C3 Val(2p) 1.101329179 - -0.075726841
61 C3 Ryd(4p) 0.005483202 - 1.217159974
62 C3 Ryd(3p) 0.000276272 - 0.601354834
63 C3 Ryd(5p) 0.000175732 - 3.563556572
64 C3 Val(2p) 1.086049687 - -0.078596416
65 C3 Ryd(4p) 0.006694647 - 1.306631366
66 C3 Ryd(3p) 0.000141888 - 0.644687281
67 C3 Ryd(5p) 0.000118572 - 3.464556752
68 C3 Val(2p) 1.036757383 - -0.120140371
69 C3 Ryd(4p) 0.000742019 - 0.582538656
70 C3 Ryd(3p) 0.000263538 - 0.444161950
71 C3 Ryd(5p) 0.000028949 - 2.702229039
72 C3 Ryd(3d) 0.001033241 - 1.906357332
73 C3 Ryd(4d) 0.000687346 - 3.759736222
74 C3 Ryd(3d) 0.000288273 - 1.176708195
75 C3 Ryd(4d) 0.000245208 - 3.295380237
76 C3 Ryd(3d) 0.000227679 - 1.129202128
77 C3 Ryd(4d) 0.000126052 - 3.294385897
78 C3 Ryd(3d) 0.000842866 - 2.141207449
79 C3 Ryd(4d) 0.000776379 - 3.713660037
80 C3 Ryd(3d) 0.001215963 - 1.572642762
81 C3 Ryd(4d) 0.000054236 - 3.463839864
82 C4 Cor(1S) 1.999063518 - -10.036436061
83 C4 Val(2S) 0.945773274 - -0.167145354
84 C4 Ryd(3S) 0.001597987 - 0.992594844
85 C4 Ryd(4S) 0.000073843 - 1.214595237
86 C4 Ryd(5S) 0.000016131 - 21.450139762
87 C4 Val(2p) 1.124613838 - -0.059150061
88 C4 Ryd(4p) 0.005712478 - 0.909188632
89 C4 Ryd(3p) 0.000347944 - 0.490696433
90 C4 Ryd(5p) 0.000127316 - 3.488970202
91 C4 Val(2p) 1.122382358 - -0.060493745
92 C4 Ryd(4p) 0.005917382 - 1.118012454
93 C4 Ryd(3p) 0.000370178 - 0.490185685
94 C4 Ryd(5p) 0.000153119 - 3.511680199
95 C4 Val(2p) 0.937903997 - -0.114471957
96 C4 Ryd(4p) 0.000755578 - 0.523038244
97 C4 Ryd(3p) 0.000446805 - 0.311784671
98 C4 Ryd(5p) 0.000015229 - 2.786560557
99 C4 Ryd(3d) 0.000768363 - 2.195273705
100 C4 Ryd(4d) 0.000820234 - 3.660750320
101 C4 Ryd(3d) 0.000301924 - 1.376823871
102 C4 Ryd(4d) 0.000080729 - 3.023212761
103 C4 Ryd(3d) 0.000317377 - 1.369632274
104 C4 Ryd(4d) 0.000116541 - 3.006689543
105 C4 Ryd(3d) 0.000877642 - 2.091681620
106 C4 Ryd(4d) 0.000384939 - 3.566863499
107 C4 Ryd(3d) 0.001338102 - 1.818763312
108 C4 Ryd(4d) 0.000064194 - 3.329467302
109 C5 Cor(1S) 1.999149483 - -10.040464174
110 C5 Val(2S) 0.951503186 - -0.176895739
111 C5 Ryd(3S) 0.001167193 - 1.335049548
112 C5 Ryd(4S) 0.000090697 - 1.812537442
113 C5 Ryd(5S) 0.000005005 - 20.242855960
114 C5 Val(2p) 1.163286895 - -0.066550807
115 C5 Ryd(4p) 0.006474398 - 1.086133888
116 C5 Ryd(3p) 0.000263162 - 0.321040228
117 C5 Ryd(5p) 0.000071376 - 3.449960241
118 C5 Val(2p) 1.074292149 - -0.060599962
119 C5 Ryd(4p) 0.004651337 - 0.850705499
120 C5 Ryd(3p) 0.000388125 - 0.500163686
121 C5 Ryd(5p) 0.000202366 - 3.419498447
122 C5 Val(2p) 0.994889277 - -0.120224051
123 C5 Ryd(4p) 0.001006837 - 0.507135533
124 C5 Ryd(3p) 0.000314134 - 0.321547325
125 C5 Ryd(5p) 0.000025879 - 2.731808577
126 C5 Ryd(3d) 0.000780610 - 2.151096909
127 C5 Ryd(4d) 0.000542566 - 3.507586095
128 C5 Ryd(3d) 0.000328592 - 1.385656140
129 C5 Ryd(4d) 0.000046094 - 2.895021624
130 C5 Ryd(3d) 0.000212499 - 1.477620384
131 C5 Ryd(4d) 0.000105468 - 2.984830725
132 C5 Ryd(3d) 0.000745375 - 2.232035550
133 C5 Ryd(4d) 0.000731415 - 3.546197546
134 C5 Ryd(3d) 0.001302764 - 1.862692736
135 C5 Ryd(4d) 0.000088108 - 3.227687633
136 C6 Cor(1S) 1.999148982 - -10.045238969
137 C6 Val(2S) 0.954368079 - -0.181993301
138 C6 Ryd(3S) 0.001282113 - 0.962306250
139 C6 Ryd(4S) 0.000087638 - 2.065165145
140 C6 Ryd(5S) 0.000007520 - 20.530582282
141 C6 Val(2p) 1.067801654 - -0.062628265
142 C6 Ryd(4p) 0.004585709 - 0.790192453
143 C6 Ryd(3p) 0.000442207 - 0.478011929
144 C6 Ryd(5p) 0.000192224 - 3.441604712
145 C6 Val(2p) 1.166781280 - -0.067785476
146 C6 Ryd(4p) 0.006902672 - 1.054621715
147 C6 Ryd(3p) 0.000256059 - 0.390804617
148 C6 Ryd(5p) 0.000054331 - 3.455230616
149 C6 Val(2p) 0.969326327 - -0.122149046
150 C6 Ryd(4p) 0.001014369 - 0.501091739
151 C6 Ryd(3p) 0.000289765 - 0.312292606
152 C6 Ryd(5p) 0.000019184 - 2.732890332
153 C6 Ryd(3d) 0.000793849 - 2.082716559
154 C6 Ryd(4d) 0.000478933 - 3.482221522
155 C6 Ryd(3d) 0.000188103 - 1.466224309
156 C6 Ryd(4d) 0.000134775 - 2.985577041
157 C6 Ryd(3d) 0.000338503 - 1.368937232
158 C6 Ryd(4d) 0.000039831 - 2.891261781
159 C6 Ryd(3d) 0.000834928 - 2.199389467
160 C6 Ryd(4d) 0.000774666 - 3.528736793
161 C6 Ryd(3d) 0.001321607 - 1.831478327
162 C6 Ryd(4d) 0.000082277 - 3.217949814
163 C7 Cor(1S) 1.999152525 - -10.042299402
164 C7 Val(2S) 0.949811636 - -0.178706143
165 C7 Ryd(3S) 0.001263538 - 1.339653161
166 C7 Ryd(4S) 0.000091564 - 1.428745761
167 C7 Ryd(5S) 0.000003566 - 20.633559148
168 C7 Val(2p) 1.125368563 - -0.068004703
169 C7 Ryd(4p) 0.006093454 - 0.963234901
170 C7 Ryd(3p) 0.000287774 - 0.401288988
171 C7 Ryd(5p) 0.000124054 - 3.429545523
172 C7 Val(2p) 1.111203464 - -0.064627230
173 C7 Ryd(4p) 0.005498770 - 0.956608826
174 C7 Ryd(3p) 0.000326426 - 0.444599153
175 C7 Ryd(5p) 0.000137533 - 3.395510839
176 C7 Val(2p) 1.000924023 - -0.122665022
177 C7 Ryd(4p) 0.001127411 - 0.503587380
178 C7 Ryd(3p) 0.000303529 - 0.310068406
179 C7 Ryd(5p) 0.000021173 - 2.740492362
180 C7 Ryd(3d) 0.000703841 - 2.240664958
181 C7 Ryd(4d) 0.000860421 - 3.558666729
182 C7 Ryd(3d) 0.000259261 - 1.406742312
183 C7 Ryd(4d) 0.000082467 - 2.941919397
184 C7 Ryd(3d) 0.000216557 - 1.418111425
185 C7 Ryd(4d) 0.000111378 - 2.956501955
186 C7 Ryd(3d) 0.000816741 - 2.100803649
187 C7 Ryd(4d) 0.000387222 - 3.498637865
188 C7 Ryd(3d) 0.001347646 - 1.850432846
189 C7 Ryd(4d) 0.000089249 - 3.239368666
190 C8 Cor(1S) 1.999076423 - -10.044168780
191 C8 Val(2S) 0.941170136 - -0.174373481
192 C8 Ryd(4S) 0.001196228 - 1.069155485
193 C8 Ryd(3S) 0.000106319 - 0.861118498
194 C8 Ryd(5S) 0.000014589 - 21.702845655
195 C8 Val(2p) 1.161325253 - -0.068070588
196 C8 Ryd(4p) 0.006175764 - 1.017838275
197 C8 Ryd(3p) 0.000288784 - 0.487944890
198 C8 Ryd(5p) 0.000079060 - 3.472139248
199 C8 Val(2p) 1.078516798 - -0.065928321
200 C8 Ryd(4p) 0.003148343 - 1.033161702
201 C8 Ryd(3p) 0.000476570 - 0.612197110
202 C8 Ryd(5p) 0.000203712 - 3.407162968
203 C8 Val(2p) 0.975336731 - -0.124774426
204 C8 Ryd(4p) 0.001072998 - 0.507201478
205 C8 Ryd(3p) 0.000467728 - 0.330556263
206 C8 Ryd(5p) 0.000024154 - 2.785059334
207 C8 Ryd(3d) 0.000823385 - 2.106625402
208 C8 Ryd(4d) 0.000584935 - 3.566999917
209 C8 Ryd(3d) 0.000338738 - 1.374275633
210 C8 Ryd(4d) 0.000057188 - 2.930105121
211 C8 Ryd(3d) 0.000251748 - 1.448485619
212 C8 Ryd(4d) 0.000128780 - 3.011829690
213 C8 Ryd(3d) 0.000643359 - 2.248695046
214 C8 Ryd(4d) 0.000623086 - 3.614302491
215 C8 Ryd(3d) 0.001348210 - 1.837150831
216 C8 Ryd(4d) 0.000093054 - 3.283891999
217 H9 Val(1S) 0.790815240 - 0.034404158
218 H9 Ryd(2S) 0.000564816 - 1.186191428
219 H9 Ryd(3S) 0.000155455 - 1.810382441
220 H9 Ryd(2p) 0.000404785 - 2.910564060
221 H9 Ryd(2p) 0.000078021 - 2.600939783
222 H9 Ryd(2p) 0.000210458 - 1.913331114
223 H10 Val(1S) 0.790742533 - 0.036412155
224 H10 Ryd(2S) 0.000540611 - 1.080294670
225 H10 Ryd(3S) 0.000145654 - 1.986243511
226 H10 Ryd(2p) 0.000247794 - 2.728272980
227 H10 Ryd(2p) 0.000209083 - 2.705176720
228 H10 Ryd(2p) 0.000203326 - 1.906968335
229 H11 Val(1S) 0.791637152 - 0.036749086
230 H11 Ryd(2S) 0.000442640 - 1.024865143
231 H11 Ryd(3S) 0.000147259 - 2.006526573
232 H11 Ryd(2p) 0.000065598 - 2.556826757
233 H11 Ryd(2p) 0.000400651 - 2.863898068
234 H11 Ryd(2p) 0.000195345 - 1.904453558
235 H12 Val(1S) 0.789941505 - 0.040397651
236 H12 Ryd(2S) 0.000525544 - 1.079972749
237 H12 Ryd(3S) 0.000150121 - 1.981076380
238 H12 Ryd(2p) 0.000376661 - 2.853941060
239 H12 Ryd(2p) 0.000081411 - 2.582572008
240 H12 Ryd(2p) 0.000199432 - 1.909853639
241 H13 Val(1S) 0.767271741 - 0.060441461
242 H13 Ryd(2S) 0.001004247 - 1.297290455
243 H13 Ryd(3S) 0.000166452 - 1.722829939
244 H13 Ryd(2p) 0.000251386 - 2.764276381
245 H13 Ryd(2p) 0.000259265 - 2.755619109
246 H13 Ryd(2p) 0.000181898 - 1.932484118
247 O14 Cor(1S) 1.999756765 - -18.846371280
248 O14 Val(2S) 1.693395507 - -0.889782511
249 O14 Ryd(4S) 0.000631041 - 1.805900477
250 O14 Ryd(3S) 0.000113879 - 1.235690698
251 O14 Ryd(5S) 0.000000170 - 49.518466127
252 O14 Val(2p) 1.718489494 - -0.288665160
253 O14 Ryd(3p) 0.002929885 - 0.670740999
254 O14 Ryd(4p) 0.000109758 - 1.236201234
255 O14 Ryd(5p) 0.000039112 - 5.334588765
256 O14 Val(2p) 1.757998165 - -0.283349884
257 O14 Ryd(3p) 0.002922534 - 0.779164851
258 O14 Ryd(4p) 0.000055767 - 1.179683868
259 O14 Ryd(5p) 0.000034279 - 5.270818050
260 O14 Val(2p) 1.367696470 - -0.250090463
261 O14 Ryd(3p) 0.000904821 - 0.553731449
262 O14 Ryd(4p) 0.000033240 - 0.957200066
263 O14 Ryd(5p) 0.000010018 - 4.970178116
264 O14 Ryd(3d) 0.006100680 - 2.029481164
265 O14 Ryd(4d) 0.000021171 - 6.998748385
266 O14 Ryd(3d) 0.003092535 - 1.571975346
267 O14 Ryd(4d) 0.000017868 - 6.816757308
268 O14 Ryd(3d) 0.002380835 - 1.555976418
269 O14 Ryd(4d) 0.000007576 - 6.797721349
270 O14 Ryd(3d) 0.005431767 - 1.842213357
271 O14 Ryd(4d) 0.000090281 - 7.012852704
272 O14 Ryd(3d) 0.002019634 - 1.752603936
273 O14 Ryd(4d) 0.000008943 - 6.879438824
274 H15 Val(1S) 0.769799015 - 0.038328219
275 H15 Ryd(2S) 0.001394139 - 0.942586776
276 H15 Ryd(3S) 0.000095359 - 1.831773090
277 H15 Ryd(2p) 0.000111956 - 2.032781582
278 H15 Ryd(2p) 0.000253098 - 2.834241283
279 H15 Ryd(2p) 0.000114111 - 1.894294606
280 H16 Val(1S) 0.778953627 - 0.014140501
281 H16 Ryd(2S) 0.000851432 - 0.653617609
282 H16 Ryd(3S) 0.000090547 - 2.161508907
283 H16 Ryd(2p) 0.000150527 - 2.202227500
284 H16 Ryd(2p) 0.000127859 - 2.031707863
285 H16 Ryd(2p) 0.000183900 - 2.501002495
286 H17 Val(1S) 0.778953627 - 0.014140501
287 H17 Ryd(2S) 0.000851432 - 0.653617609
288 H17 Ryd(3S) 0.000090547 - 2.161508907
289 H17 Ryd(2p) 0.000150527 - 2.202227500
290 H17 Ryd(2p) 0.000127859 - 2.031707863
291 H17 Ryd(2p) 0.000183900 - 2.501002495

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.25%)p2.53(71.61%)d0.00(0.14%) 1.040700194 - -0.135046492
2 BD(1)C2(C1) 2s(34.22%)p1.92(65.74%)d0.00(0.03%) 1.002371940 - -0.134147675
3 BD(1)C1(H15) 1s(24.59%)p3.06(75.34%)d0.00(0.07%) 1.222941984 - -0.152333888
4 BD(1)H15(C1) 15s(99.98%)p0.00(0.02%) 0.769991293 - 0.040057451
5 BD(1)C1(H16) 1s(23.56%)p3.24(76.34%)d0.00(0.11%) 1.199490562 - -0.156979423
6 BD(1)H16(C1) 16s(99.98%)p0.00(0.02%) 0.779130860 - 0.015556832
7 BD(1)C1(H17) 1s(23.56%)p3.24(76.34%)d0.00(0.11%) 1.199490562 - -0.156979423
8 BD(1)H17(C1) 17s(99.98%)p0.00(0.02%) 0.779130860 - 0.015556832
9 BD(1)C2(C3) 2s(35.07%)p1.85(64.88%)d0.00(0.05%) 0.982070273 - -0.101884322
10 BD(1)C3(C2) 3s(30.56%)p2.27(69.38%)d0.00(0.06%) 1.064329896 - -0.129179319
11 BD(1)C2(O14) 2s(30.60%)p2.26(69.29%)d0.00(0.11%) 0.693884494 - 0.026148853
12 BD(1)O14(C2) 14s(42.76%)p1.33(56.78%)d0.01(0.46%) 1.312344759 - -0.500922406
13 BD(2)C2(O14) 2s(0.00%)p1.00(99.86%)d0.00(0.14%) 0.731185438 - -0.116825482
14 BD(2)O14(C2) 14s(0.00%)p1.00(99.61%)d0.00(0.39%) 1.373271356 - -0.251762862
15 BD(1)C3(C4) 3s(34.43%)p1.90(65.49%)d0.00(0.08%) 1.020629415 - -0.084041685
16 BD(1)C4(C3) 4s(34.96%)p1.86(64.93%)d0.00(0.11%) 0.974802648 - -0.059402212
17 BD(1)C3(C8) 3s(34.91%)p1.86(65.00%)d0.00(0.09%) 1.015608573 - -0.084399932
18 BD(1)C8(C3) 8s(35.60%)p1.81(64.30%)d0.00(0.10%) 0.982568281 - -0.067321837
19 BD(2)C3(C8) 3s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.036986186 - -0.119600487
20 BD(2)C8(C3) 8s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.976080567 - -0.125009623
21 BD(1)C4(C5) 4s(36.05%)p1.77(63.84%)d0.00(0.10%) 0.998878597 - -0.070028132
22 BD(1)C5(C4) 5s(35.87%)p1.78(64.02%)d0.00(0.11%) 0.995223792 - -0.068893137
23 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.938585355 - -0.114526267
24 BD(2)C5(C4) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.995783446 - -0.121165494
25 BD(1)C4(H13) 4s(28.87%)p2.46(71.09%)d0.00(0.04%) 1.225164106 - -0.140233215
26 BD(1)H13(C4) 13s(99.96%)p0.00(0.04%) 0.767629864 - 0.063168821
27 BD(1)C5(C6) 5s(35.53%)p1.81(64.36%)d0.00(0.11%) 0.997364568 - -0.075329271
28 BD(1)C6(C5) 6s(35.72%)p1.80(64.17%)d0.00(0.11%) 0.998755911 - -0.075936252
29 BD(1)C5(H12) 5s(28.47%)p2.51(71.48%)d0.00(0.04%) 1.203731060 - -0.141147358
30 BD(1)H12(C5) 12s(99.96%)p0.00(0.04%) 0.790294953 - 0.042482259
31 BD(1)C6(C7) 6s(35.76%)p1.79(64.13%)d0.00(0.11%) 0.995896598 - -0.074605642
32 BD(1)C7(C6) 7s(35.72%)p1.80(64.17%)d0.00(0.11%) 0.999664442 - -0.076931843
33 BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.970155034 - -0.122847862
34 BD(2)C7(C6) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.001752105 - -0.123454105
35 BD(1)C6(H11) 6s(28.40%)p2.52(71.56%)d0.00(0.05%) 1.201632621 - -0.143390704
36 BD(1)H11(C6) 11s(99.96%)p0.00(0.04%) 0.791999096 - 0.038757454
37 BD(1)C7(C8) 7s(35.71%)p1.80(64.18%)d0.00(0.12%) 0.991644943 - -0.071973668
38 BD(1)C8(C7) 8s(35.99%)p1.78(63.91%)d0.00(0.10%) 1.002935924 - -0.077670067
39 BD(1)C7(H10) 7s(28.46%)p2.51(71.50%)d0.00(0.04%) 1.202485645 - -0.143816537
40 BD(1)H10(C7) 10s(99.96%)p0.00(0.04%) 0.791098148 - 0.038463067
41 BD(1)C8(H9) 8s(28.28%)p2.53(71.68%)d0.00(0.05%) 1.201222914 - -0.145508499
42 BD(1)H9(C8) 9s(99.96%)p0.00(0.04%) 0.791181699 - 0.036679719
43 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999275903 - -10.037502290
44 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999284800 - -10.140163260
45 CR(1)C3 s(100.00%) 1.998918979 - -10.047299221
46 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999065968 - -10.036666044
47 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999152070 - -10.040720729
48 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999151552 - -10.045503259
49 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999155228 - -10.042547754
50 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999078850 - -10.044442787
51 CR(1)O14 s(100.00%)p0.00(0.00%) 1.999755039 - -18.847695152
52 LP(1)O14 s(57.17%)p0.75(42.73%)d0.00(0.10%) 1.978963520 - -0.690442565
53 LP(2)O14 s(0.03%)p99.99(99.69%)d8.27(0.28%) 1.893278696 - -0.268743470
54 RY*(1)C1 s(7.22%)p12.32(88.92%)d0.54(3.86%) 0.002322601 - 0.853449220
55 RY*(2)C1 s(19.31%)p2.83(54.72%)d1.35(25.98%) 0.001093544 - 0.891023752
56 RY*(3)C1 s(20.27%)p1.35(27.44%)d2.58(52.29%) 0.000549315 - 0.976556552
57 RY*(4)C1 s(0.00%)p1.00(44.19%)d1.26(55.81%) 0.000307804 - 0.965670662
58 RY*(5)C1 s(7.39%)p7.11(52.53%)d5.42(40.08%) 0.000214169 - 1.002948657
59 RY*(6)C1 s(0.00%)p1.00(12.11%)d7.26(87.89%) 0.000174742 - 1.425019303
60 RY*(7)C1 s(14.20%)p3.30(46.92%)d2.74(38.88%) 0.000150697 - 2.089834595
61 RY*(8)C1 s(15.05%)p3.63(54.65%)d2.01(30.29%) 0.000059148 - 2.038488264
62 RY*(9)C1 s(50.03%)p0.37(18.56%)d0.63(31.41%) 0.000025825 - 0.918670855
63 RY*(10)C1 s(0.00%)p1.00(42.41%)d1.36(57.59%) 0.000028478 - 0.744546137
64 RY*(11)C1 s(0.00%)p1.00(77.38%)d0.29(22.62%) 0.000000497 - 0.591347680
65 RY*(12)C1 s(0.00%)p1.00(98.09%)d0.02(1.91%) 0.000000015 - 3.046234741
66 RY*(13)C1 s(45.85%)p0.87(40.07%)d0.31(14.08%) 0.000006050 - 1.331487490
67 RY*(14)C1 s(0.23%)p2.61(0.59%)d99.99(99.19%) 0.000002732 - 3.440191415
68 RY*(15)C1 s(98.84%)p0.01(1.10%)d0.00(0.07%) 0.000000169 - 22.818105666
69 RY*(16)C1 s(0.00%)p1.00(25.91%)d2.86(74.09%) 0.000000139 - 2.481971624
70 RY*(17)C1 s(3.77%)p10.18(38.32%)d15.38(57.92%) 0.000004603 - 1.078957480
71 RY*(18)C1 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000000012 - 3.389805137
72 RY*(19)C1 s(3.14%)p28.07(88.10%)d2.79(8.76%) 0.000003129 - 2.806552048
73 RY*(20)C1 s(1.84%)p0.60(1.11%)d52.68(97.04%) 0.000001535 - 3.527759999
74 RY*(21)C1 s(12.03%)p6.77(81.44%)d0.54(6.53%) 0.000009961 - 0.583098253
75 RY*(22)C1 s(0.89%)p6.50(5.77%)d99.99(93.34%) 0.000002023 - 3.239139997
76 RY*(1)C2 s(12.18%)p7.20(87.68%)d0.01(0.14%) 0.016000473 - 1.010902321
77 RY*(2)C2 s(1.91%)p39.19(74.66%)d12.30(23.44%) 0.003995111 - 1.759526177
78 RY*(3)C2 s(12.14%)p3.40(41.24%)d3.84(46.62%) 0.001953898 - 2.085858893
79 RY*(4)C2 s(0.00%)p1.00(39.18%)d1.55(60.82%) 0.001411898 - 1.690783169
80 RY*(5)C2 s(27.07%)p1.36(36.91%)d1.33(36.02%) 0.000719779 - 1.686640547
81 RY*(6)C2 s(0.00%)p1.00(19.57%)d4.11(80.43%) 0.000621392 - 1.751297167
82 RY*(7)C2 s(29.15%)p1.09(31.81%)d1.34(39.05%) 0.000344169 - 2.446423349
83 RY*(8)C2 s(23.07%)p3.04(70.12%)d0.30(6.81%) 0.000281056 - 1.362504922
84 RY*(9)C2 s(12.19%)p1.70(20.75%)d5.50(67.06%) 0.000117575 - 4.574724311
85 RY*(10)C2 s(21.87%)p2.66(58.18%)d0.91(19.95%) 0.000059164 - 1.410833335
86 RY*(11)C2 s(0.00%)p1.00(42.36%)d1.36(57.64%) 0.000042234 - 1.509693554
87 RY*(12)C2 s(53.78%)p0.27(14.52%)d0.59(31.70%) 0.000047513 - 5.496323865
88 RY*(13)C2 s(8.62%)p0.94(8.07%)d9.67(83.31%) 0.000010177 - 3.394651469
89 RY*(14)C2 s(6.96%)p3.37(23.47%)d10.00(69.57%) 0.000011264 - 3.000230481
90 RY*(15)C2 s(63.44%)p0.01(0.57%)d0.57(35.99%) 0.000001874 - 12.946974611
91 RY*(16)C2 s(0.00%)p1.00(0.75%)d99.99(99.25%) 0.000000914 - 2.981836482
92 RY*(17)C2 s(22.72%)p1.48(33.68%)d1.92(43.60%) 0.000004296 - 5.754704693
93 RY*(18)C2 s(0.00%)p1.00(0.84%)d99.99(99.16%) 0.000000330 - 3.011654675
94 RY*(19)C2 s(4.50%)p19.97(89.91%)d1.24(5.59%) 0.000008877 - 1.827696939
95 RY*(20)C2 s(0.50%)p16.96(8.54%)d99.99(90.95%) 0.000002703 - 3.039593289
96 RY*(21)C2 s(0.00%)p1.00(99.71%)d0.00(0.29%) 0.000000658 - 2.682049873
97 RY*(22)C2 s(0.00%)p1.00(97.73%)d0.02(2.27%) 0.000000005 - 0.430034803
98 RY*(1)C3 s(1.65%)p55.51(91.48%)d4.17(6.87%) 0.006935616 - 1.364360009
99 RY*(2)C3 s(1.71%)p54.83(93.81%)d2.62(4.48%) 0.005214704 - 1.273874072
100 RY*(3)C3 s(57.40%)p0.16(9.47%)d0.58(33.12%) 0.001162012 - 1.486156803
101 RY*(4)C3 s(0.00%)p1.00(81.62%)d0.23(18.38%) 0.000919058 - 0.681544254
102 RY*(5)C3 s(12.07%)p0.43(5.20%)d6.85(82.73%) 0.000798221 - 2.080467721
103 RY*(6)C3 s(10.85%)p2.89(31.33%)d5.33(57.82%) 0.000602168 - 2.607531998
104 RY*(7)C3 s(0.00%)p1.00(2.42%)d40.31(97.58%) 0.000468443 - 2.537287744
105 RY*(8)C3 s(0.00%)p1.00(12.44%)d7.04(87.56%) 0.000253333 - 1.878068505
106 RY*(9)C3 s(6.30%)p8.54(53.76%)d6.34(39.94%) 0.000251253 - 1.913802101
107 RY*(10)C3 s(17.26%)p0.67(11.63%)d4.12(71.11%) 0.000112026 - 3.465099281
108 RY*(11)C3 s(41.13%)p0.13(5.22%)d1.30(53.65%) 0.000087555 - 1.851872903
109 RY*(12)C3 s(21.02%)p1.17(24.58%)d2.59(54.40%) 0.000073047 - 3.233607638
110 RY*(13)C3 s(2.08%)p37.68(78.46%)d9.34(19.45%) 0.000075507 - 2.113950030
111 RY*(14)C3 s(0.00%)p1.00(14.54%)d5.88(85.46%) 0.000052082 - 1.657676354
112 RY*(15)C3 s(15.54%)p4.48(69.67%)d0.95(14.79%) 0.000036263 - 2.714862441
113 RY*(16)C3 s(8.44%)p7.07(59.64%)d3.78(31.93%) 0.000044724 - 2.600470774
114 RY*(17)C3 s(0.69%)p91.57(63.31%)d52.06(35.99%) 0.000019054 - 2.266677606
115 RY*(18)C3 s(0.00%)p1.00(10.19%)d8.82(89.81%) 0.000000000 - 2.594040537
116 RY*(19)C3 s(0.00%)p1.00(97.67%)d0.02(2.33%) 0.000000000 - 2.728499244
117 RY*(20)C3 s(96.98%)p0.02(1.80%)d0.01(1.22%) 0.000000958 - 18.749611293
118 RY*(21)C3 s(0.00%)p1.00(81.13%)d0.23(18.87%) 0.000000000 - 0.546949579
119 RY*(22)C3 s(6.98%)p0.11(0.77%)d13.22(92.25%) 0.000001032 - 3.442563244
120 RY*(1)C4 s(0.47%)p99.99(92.78%)d14.29(6.75%) 0.007074755 - 1.294088342
121 RY*(2)C4 s(0.25%)p99.99(95.63%)d16.21(4.12%) 0.002981140 - 1.026240215
122 RY*(3)C4 s(60.32%)p0.04(2.34%)d0.62(37.35%) 0.001011417 - 1.556349048
123 RY*(4)C4 s(0.00%)p1.00(75.41%)d0.33(24.59%) 0.000887612 - 0.559187164
124 RY*(5)C4 s(5.36%)p8.75(46.87%)d8.92(47.77%) 0.000617352 - 2.262125126
125 RY*(6)C4 s(0.00%)p1.00(1.28%)d76.96(98.72%) 0.000355478 - 2.790517579
126 RY*(7)C4 s(17.25%)p0.78(13.44%)d4.02(69.32%) 0.000301231 - 1.670525510
127 RY*(8)C4 s(8.73%)p7.58(66.17%)d2.87(25.10%) 0.000199206 - 1.566958236
128 RY*(9)C4 s(24.77%)p1.60(39.70%)d1.43(35.52%) 0.000139383 - 2.051735579
129 RY*(10)C4 s(0.00%)p1.00(73.56%)d0.36(26.44%) 0.000102632 - 0.857258246
130 RY*(11)C4 s(8.25%)p6.56(54.08%)d4.57(37.67%) 0.000061031 - 3.210814698
131 RY*(12)C4 s(41.22%)p0.45(18.36%)d0.98(40.42%) 0.000048349 - 2.489840676
132 RY*(13)C4 s(5.31%)p2.13(11.30%)d15.69(83.38%) 0.000028457 - 2.602092963
133 RY*(14)C4 s(23.81%)p0.60(14.36%)d2.60(61.84%) 0.000007055 - 3.330234593
134 RY*(15)C4 s(0.00%)p1.00(31.29%)d2.20(68.71%) 0.000005238 - 0.842190430
135 RY*(16)C4 s(4.17%)p20.19(84.21%)d2.78(11.62%) 0.000010935 - 2.716272065
136 RY*(17)C4 s(8.57%)p6.08(52.11%)d4.59(39.32%) 0.000006916 - 1.585577158
137 RY*(18)C4 s(0.00%)p1.00(18.00%)d4.56(82.00%) 0.000000195 - 2.084547299
138 RY*(19)C4 s(89.36%)p0.09(7.92%)d0.03(2.72%) 0.000002383 - 19.471967249
139 RY*(20)C4 s(0.00%)p1.00(99.41%)d0.01(0.59%) 0.000000821 - 2.812122774
140 RY*(21)C4 s(0.00%)p1.00(1.10%)d89.99(98.90%) 0.000000851 - 2.451972739
141 RY*(22)C4 s(2.28%)p0.38(0.86%)d42.41(96.85%) 0.000001913 - 3.477146131
142 RY*(1)C5 s(0.16%)p99.99(88.58%)d71.75(11.26%) 0.006335674 - 1.256930103
143 RY*(2)C5 s(0.03%)p99.99(99.77%)d5.51(0.19%) 0.002157775 - 1.339284691
144 RY*(3)C5 s(0.00%)p1.00(78.55%)d0.27(21.45%) 0.000791517 - 0.476763450
145 RY*(4)C5 s(47.30%)p0.30(14.39%)d0.81(38.32%) 0.000741627 - 1.735742969
146 RY*(5)C5 s(8.51%)p4.84(41.16%)d5.91(50.33%) 0.000574581 - 1.791042778
147 RY*(6)C5 s(0.00%)p1.00(0.73%)d99.99(99.27%) 0.000332850 - 2.782334326
148 RY*(7)C5 s(50.98%)p0.32(16.38%)d0.64(32.64%) 0.000177106 - 2.520165422
149 RY*(8)C5 s(23.87%)p0.15(3.67%)d3.04(72.46%) 0.000114978 - 1.812306560
150 RY*(9)C5 s(23.39%)p0.92(21.62%)d2.35(55.00%) 0.000063467 - 1.726152503
151 RY*(10)C5 s(3.58%)p15.51(55.53%)d11.42(40.89%) 0.000044427 - 3.033199226
152 RY*(11)C5 s(16.49%)p2.29(37.74%)d2.78(45.77%) 0.000014321 - 2.804311664
153 RY*(12)C5 s(0.00%)p1.00(31.42%)d2.18(68.58%) 0.000018728 - 1.484472550
154 RY*(13)C5 s(91.24%)p0.04(3.37%)d0.06(5.40%) 0.000001869 - 19.322230805
155 RY*(14)C5 s(0.00%)p1.00(82.55%)d0.21(17.45%) 0.000001186 - 0.550904722
156 RY*(15)C5 s(3.70%)p11.52(42.62%)d14.51(53.68%) 0.000010429 - 2.486558657
157 RY*(16)C5 s(0.00%)p1.00(1.39%)d70.89(98.61%) 0.000000261 - 2.827777295
158 RY*(17)C5 s(10.99%)p7.54(82.78%)d0.57(6.24%) 0.000008270 - 3.089055646
159 RY*(18)C5 s(0.00%)p1.00(92.34%)d0.08(7.66%) 0.000000455 - 2.667009500
160 RY*(19)C5 s(13.62%)p1.85(25.21%)d4.49(61.17%) 0.000008249 - 2.421531540
161 RY*(20)C5 s(0.00%)p1.00(13.05%)d6.66(86.95%) 0.000000336 - 1.515299910
162 RY*(21)C5 s(5.63%)p11.08(62.34%)d5.69(32.04%) 0.000007252 - 0.791480660
163 RY*(22)C5 s(0.65%)p7.73(5.00%)d99.99(94.36%) 0.000004695 - 3.396827998
164 RY*(1)C6 s(1.35%)p66.67(90.24%)d6.21(8.41%) 0.006509315 - 1.250007438
165 RY*(2)C6 s(0.02%)p99.99(99.37%)d30.84(0.61%) 0.002171217 - 1.326598757
166 RY*(3)C6 s(44.76%)p0.05(2.12%)d1.19(53.12%) 0.000969012 - 1.656827743
167 RY*(4)C6 s(0.00%)p1.00(78.15%)d0.28(21.85%) 0.000821252 - 0.452552457
168 RY*(5)C6 s(0.00%)p1.00(50.68%)d0.97(49.32%) 0.000684452 - 1.376712363
169 RY*(6)C6 s(0.00%)p1.00(0.27%)d99.99(99.73%) 0.000373971 - 2.980204279
170 RY*(7)C6 s(56.96%)p0.27(15.14%)d0.49(27.90%) 0.000163286 - 2.451947024
171 RY*(8)C6 s(37.18%)p0.08(2.97%)d1.61(59.85%) 0.000121256 - 1.374058462
172 RY*(9)C6 s(0.17%)p99.99(73.66%)d99.99(26.17%) 0.000054127 - 2.762508744
173 RY*(10)C6 s(16.72%)p3.12(52.22%)d1.86(31.07%) 0.000039108 - 2.246176273
174 RY*(11)C6 s(14.09%)p1.45(20.38%)d4.65(65.53%) 0.000011790 - 3.126698102
175 RY*(12)C6 s(1.89%)p25.63(48.49%)d26.23(49.62%) 0.000011251 - 2.189482204
176 RY*(13)C6 s(77.73%)p0.23(17.49%)d0.06(4.78%) 0.000000742 - 17.134280845
177 RY*(14)C6 s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.000000107 - 0.390116059
178 RY*(15)C6 s(0.00%)p1.00(99.73%)d0.00(0.27%) 0.000000081 - 2.774792200
179 RY*(16)C6 s(0.00%)p1.00(0.84%)d99.99(99.16%) 0.000000381 - 1.442624167
180 RY*(17)C6 s(0.00%)p1.00(18.70%)d4.35(81.30%) 0.000000016 - 1.295944139
181 RY*(18)C6 s(0.00%)p1.00(2.38%)d41.06(97.62%) 0.000000014 - 2.922740555
182 RY*(19)C6 s(14.07%)p1.91(26.84%)d4.20(59.09%) 0.000005695 - 3.650374997
183 RY*(20)C6 s(7.07%)p12.03(85.02%)d1.12(7.91%) 0.000009392 - 3.121049275
184 RY*(21)C6 s(27.11%)p0.50(13.57%)d2.19(59.31%) 0.000006452 - 2.451223060
185 RY*(22)C6 s(1.02%)p1.91(1.94%)d95.60(97.04%) 0.000002949 - 3.374856764
186 RY*(1)C7 s(0.19%)p99.99(89.65%)d54.47(10.16%) 0.006631140 - 1.239765133
187 RY*(2)C7 s(0.33%)p99.99(99.51%)d0.46(0.15%) 0.002188263 - 1.304656092
188 RY*(3)C7 s(0.00%)p1.00(81.10%)d0.23(18.90%) 0.000927043 - 0.427050145
189 RY*(4)C7 s(57.67%)p0.11(6.35%)d0.62(35.97%) 0.000753387 - 1.830432099
190 RY*(5)C7 s(0.93%)p48.27(44.78%)d58.53(54.29%) 0.000583307 - 1.700634728
191 RY*(6)C7 s(0.00%)p1.00(1.50%)d65.79(98.50%) 0.000343190 - 3.053822483
192 RY*(7)C7 s(50.06%)p0.29(14.61%)d0.71(35.33%) 0.000172201 - 2.354592513
193 RY*(8)C7 s(14.41%)p0.36(5.14%)d5.58(80.45%) 0.000113882 - 1.826224460
194 RY*(9)C7 s(38.68%)p0.52(19.94%)d1.07(41.38%) 0.000065011 - 1.412920481
195 RY*(10)C7 s(2.46%)p23.80(58.60%)d15.81(38.94%) 0.000044952 - 2.898518044
196 RY*(11)C7 s(3.37%)p18.51(62.42%)d10.14(34.21%) 0.000012516 - 2.914154352
197 RY*(12)C7 s(6.89%)p7.43(51.17%)d6.09(41.94%) 0.000012899 - 2.727582035
198 RY*(13)C7 s(4.91%)p12.61(61.98%)d6.74(33.10%) 0.000010420 - 2.163789794
199 RY*(14)C7 s(2.45%)p23.02(56.40%)d16.79(41.15%) 0.000018110 - 1.863301257
200 RY*(15)C7 s(0.00%)p1.00(99.20%)d0.01(0.80%) 0.000001212 - 0.412542299
201 RY*(16)C7 s(0.00%)p1.00(9.32%)d9.73(90.68%) 0.000000264 - 1.409378044
202 RY*(17)C7 s(0.00%)p1.00(8.73%)d10.46(91.27%) 0.000009338 - 1.842634535
203 RY*(18)C7 s(0.00%)p1.00(0.45%)d99.99(99.55%) 0.000009926 - 2.353909647
204 RY*(19)C7 s(26.23%)p0.77(20.32%)d2.04(53.45%) 0.000009746 - 2.541185868
205 RY*(20)C7 s(0.00%)p1.00(99.74%)d0.00(0.26%) 0.000002721 - 2.778875166
206 RY*(21)C7 s(89.51%)p0.07(6.02%)d0.05(4.48%) 0.000000796 - 19.323085129
207 RY*(22)C7 s(2.03%)p1.61(3.26%)d46.62(94.71%) 0.000001101 - 3.362111351
208 RY*(1)C8 s(1.02%)p89.19(90.93%)d7.90(8.05%) 0.006007566 - 1.284199078
209 RY*(2)C8 s(3.11%)p30.31(94.12%)d0.89(2.77%) 0.001839139 - 1.441893484
210 RY*(3)C8 s(0.00%)p1.00(81.68%)d0.22(18.32%) 0.001049497 - 0.448536631
211 RY*(4)C8 s(36.06%)p0.26(9.23%)d1.52(54.71%) 0.000904159 - 1.881417710
212 RY*(5)C8 s(14.07%)p3.62(50.97%)d2.49(34.97%) 0.000584799 - 1.597633767
213 RY*(6)C8 s(0.00%)p1.00(1.89%)d51.81(98.11%) 0.000433796 - 2.732438106
214 RY*(7)C8 s(12.71%)p2.22(28.20%)d4.65(59.09%) 0.000244782 - 1.578694947
215 RY*(8)C8 s(42.78%)p0.89(38.01%)d0.45(19.20%) 0.000147932 - 2.248507224
216 RY*(9)C8 s(14.61%)p0.50(7.35%)d5.34(78.03%) 0.000151012 - 1.652313024
217 RY*(10)C8 s(0.00%)p1.00(31.95%)d2.13(68.05%) 0.000088084 - 0.945165512
218 RY*(11)C8 s(17.90%)p3.19(57.01%)d1.40(25.10%) 0.000072040 - 1.597361974
219 RY*(12)C8 s(13.59%)p1.92(26.14%)d4.43(60.27%) 0.000045579 - 3.929548819
220 RY*(13)C8 s(30.11%)p0.58(17.60%)d1.74(52.29%) 0.000039069 - 1.891746949
221 RY*(14)C8 s(11.15%)p4.43(49.36%)d3.54(39.49%) 0.000022031 - 2.195131743
222 RY*(15)C8 s(10.78%)p7.07(76.20%)d1.21(13.03%) 0.000017613 - 3.531066508
223 RY*(16)C8 s(0.00%)p1.00(69.90%)d0.43(30.10%) 0.000026121 - 0.665299088
224 RY*(17)C8 s(89.26%)p0.08(6.98%)d0.04(3.76%) 0.000001535 - 19.484072493
225 RY*(18)C8 s(0.00%)p1.00(16.17%)d5.18(83.83%) 0.000000000 - 1.538915350
226 RY*(19)C8 s(2.81%)p16.55(46.56%)d18.00(50.63%) 0.000008061 - 2.492694732
227 RY*(20)C8 s(0.00%)p1.00(94.85%)d0.05(5.15%) -0.000000000 - 2.796322731
228 RY*(21)C8 s(0.00%)p1.00(3.59%)d26.86(96.41%) 0.000000000 - 3.261070916
229 RY*(22)C8 s(0.17%)p8.40(1.46%)d99.99(98.36%) 0.000002721 - 3.497349083
230 RY*(1)H9 s(98.74%)p0.01(1.26%) 0.000571933 - 1.235297922
231 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000210458 - 1.913331114
232 RY*(3)H9 s(92.18%)p0.08(7.82%) 0.000165003 - 2.017764717
233 RY*(4)H9 s(3.36%)p28.74(96.64%) 0.000062879 - 2.635863868
234 RY*(5)H9 s(5.76%)p16.36(94.24%) 0.000036802 - 2.616875643
235 RY*(1)H10 s(98.92%)p0.01(1.08%) 0.000546274 - 1.151890969
236 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000203326 - 1.906968335
237 RY*(3)H10 s(92.82%)p0.08(7.18%) 0.000154940 - 2.142475961
238 RY*(4)H10 s(3.42%)p28.23(96.58%) 0.000045318 - 2.594835362
239 RY*(5)H10 s(4.88%)p19.51(95.12%) 0.000040996 - 2.608734677
240 RY*(1)H11 s(97.68%)p0.02(2.32%) 0.000452128 - 1.151431444
241 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000195345 - 1.904453558
242 RY*(3)H11 s(93.93%)p0.06(6.07%) 0.000155284 - 2.142325290
243 RY*(4)H11 s(0.00%)p1.00(100.00%) 0.000048953 - 2.541766700
244 RY*(5)H11 s(8.44%)p10.86(91.56%) 0.000037840 - 2.614584739
245 RY*(1)H12 s(98.96%)p0.01(1.04%) 0.000530924 - 1.150575482
246 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000199432 - 1.909853639
247 RY*(3)H12 s(92.49%)p0.08(7.51%) 0.000160087 - 2.143440257
248 RY*(4)H12 s(0.14%)p99.99(99.86%) 0.000051013 - 2.552780140
249 RY*(5)H12 s(8.45%)p10.83(91.55%) 0.000038264 - 2.648681709
250 RY*(1)H13 s(97.37%)p0.03(2.63%) 0.001032744 - 1.346160944
251 RY*(2)H13 s(85.13%)p0.17(14.87%) 0.000188961 - 2.077969275
252 RY*(3)H13 s(0.00%)p1.00(100.00%) 0.000181898 - 1.932484118
253 RY*(4)H13 s(3.75%)p25.70(96.25%) 0.000064032 - 2.598382547
254 RY*(5)H13 s(13.81%)p6.24(86.19%) 0.000037490 - 2.514775758
255 RY*(1)O14 s(1.89%)p51.12(96.84%)d0.67(1.27%) 0.004680575 - 0.885412318
256 RY*(2)O14 s(0.00%)p1.00(94.43%)d0.06(5.57%) 0.000776192 - 0.760166710
257 RY*(3)O14 s(59.71%)p0.54(32.18%)d0.14(8.11%) 0.000583193 - 1.343416139
258 RY*(4)O14 s(15.17%)p3.96(60.15%)d1.63(24.68%) 0.000224586 - 1.259305317
259 RY*(5)O14 s(13.64%)p1.79(24.40%)d4.54(61.96%) 0.000130723 - 2.171012671
260 RY*(6)O14 s(0.00%)p1.00(17.42%)d4.74(82.58%) 0.000092776 - 1.492051909
261 RY*(7)O14 s(10.46%)p2.70(28.27%)d5.86(61.28%) 0.000089339 - 2.164931870
262 RY*(8)O14 s(16.72%)p4.72(78.92%)d0.26(4.36%) 0.000035534 - 1.562609372
263 RY*(9)O14 s(2.18%)p12.11(26.42%)d32.71(71.39%) 0.000039053 - 2.319397524
264 RY*(10)O14 s(11.06%)p5.76(63.71%)d2.28(25.23%) 0.000015156 - 1.998848773
265 RY*(11)O14 s(0.00%)p1.00(64.90%)d0.54(35.10%) 0.000002301 - 1.179788023
266 RY*(12)O14 s(0.00%)p1.00(99.34%)d0.01(0.66%) 0.000000002 - 4.974639880
267 RY*(13)O14 s(65.38%)p0.19(12.23%)d0.34(22.40%) 0.000004793 - 1.564555101
268 RY*(14)O14 s(0.06%)p37.85(2.42%)d99.99(97.51%) 0.000000540 - 6.696002246
269 RY*(15)O14 s(0.00%)p1.00(19.85%)d4.04(80.15%) 0.000000107 - 1.620263581
270 RY*(16)O14 s(0.00%)p1.00(3.15%)d30.72(96.85%) 0.000000095 - 6.492152461
271 RY*(17)O14 s(99.94%)p0.00(0.02%)d0.00(0.04%) 0.000000024 - 49.502809271
272 RY*(18)O14 s(0.00%)p1.00(1.31%)d75.62(98.69%) 0.000000534 - 6.706149888
273 RY*(19)O14 s(1.51%)p58.35(88.34%)d6.70(10.15%) 0.000001014 - 4.568465963
274 RY*(20)O14 s(0.00%)p1.00(1.71%)d57.35(98.28%) 0.000000248 - 6.399093256
275 RY*(21)O14 s(2.29%)p36.34(83.11%)d6.38(14.60%) 0.000001788 - 4.448322440
276 RY*(22)O14 s(0.02%)p99.99(2.09%)d99.99(97.89%) 0.000000252 - 6.662045937
277 RY*(1)H15 s(98.07%)p0.02(1.93%) 0.001421034 - 0.980131443
278 RY*(2)H15 s(59.84%)p0.67(40.16%) 0.000122135 - 2.111440073
279 RY*(3)H15 s(0.00%)p1.00(100.00%) 0.000114111 - 1.894294606
280 RY*(4)H15 s(18.93%)p4.28(81.07%) 0.000090363 - 2.220360988
281 RY*(5)H15 s(23.18%)p3.31(76.82%) 0.000028743 - 2.327720994
282 RY*(1)H16 s(96.72%)p0.03(3.28%) 0.000878983 - 0.750000845
283 RY*(2)H16 s(31.83%)p2.14(68.17%) 0.000124814 - 1.973216398
284 RY*(3)H16 s(9.07%)p10.02(90.93%) 0.000126121 - 2.035704459
285 RY*(4)H16 s(56.75%)p0.76(43.25%) 0.000068065 - 2.199865856
286 RY*(5)H16 s(5.65%)p16.69(94.35%) 0.000029049 - 2.589860484
287 RY*(1)H17 s(96.72%)p0.03(3.28%) 0.000878983 - 0.750000845
288 RY*(2)H17 s(31.83%)p2.14(68.17%) 0.000124814 - 1.973216398
289 RY*(3)H17 s(9.07%)p10.02(90.93%) 0.000126121 - 2.035704459
290 RY*(4)H17 s(56.75%)p0.76(43.25%) 0.000068065 - 2.199865856
291 RY*(5)H17 s(5.65%)p16.69(94.35%) 0.000029049 - 2.589860484

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 2415, 2416 1.989418486 - -0.644670880
2 BD(1)C1-H15 2417, 2418 1.988852945 - -0.513385245
3 BD(1)C1-H16 2419, 2420 1.972764892 - -0.519163299
4 BD(1)C1-H17 2421, 2422 1.972764892 - -0.519163299
5 BD(1)C2-C3 2423, 2424 1.977661689 - -0.656779282
6 BD(1)C2-O14 2425, 2426 1.994965041 - -1.080691108
7 BD(2)C2-O14 2427, 2428 1.972588987 - -0.380099695
8 BD(1)C3-C4 2429, 2430 1.972759062 - -0.698480879
9 BD(1)C3-C8 2431, 2432 1.975066140 - -0.707932329
10 BD(2)C3-C8 2433, 2434 1.643656795 - -0.263465195
11 BD(1)C4-C5 2435, 2436 1.979125320 - -0.711054682
12 BD(2)C4-C5 2437, 2438 1.650161106 - -0.260519640
13 BD(1)C4-H13 2439, 2440 1.977435596 - -0.516398504
14 BD(1)C5-C6 2441, 2442 1.979412284 - -0.708994805
15 BD(1)C5-H12 2443, 2444 1.979521601 - -0.524677806
16 BD(1)C6-C7 2445, 2446 1.979267836 - -0.711864159
17 BD(2)C6-C7 2447, 2448 1.650829204 - -0.263984519
18 BD(1)C6-H11 2449, 2450 1.979776570 - -0.528764281
19 BD(1)C7-C8 2451, 2452 1.978696754 - -0.712660002
20 BD(1)C7-H10 2453, 2454 1.979442014 - -0.527573662
21 BD(1)C8-H9 2455, 2456 1.978081591 - -0.532206316
22 CR(1)C1 2457 1.999275903 - -10.037502290
23 CR(1)C2 2458 1.999284800 - -10.140163260
24 CR(1)C3 2459 1.998918979 - -10.047299221
25 CR(1)C4 2460 1.999065968 - -10.036666044
26 CR(1)C5 2461 1.999152070 - -10.040720729
27 CR(1)C6 2462 1.999151552 - -10.045503259
28 CR(1)C7 2463 1.999155228 - -10.042547754
29 CR(1)C8 2464 1.999078850 - -10.044442787
30 CR(1)O14 2465 1.999755039 - -18.847695152
31 LP(1)O14 2466 1.978963520 - -0.690442565
32 LP(2)O14 2467 1.893278696 - -0.268743470
33 RY*(1)C1 2468 0.002322601 - 0.853449220
34 RY*(2)C1 2469 0.001093544 - 0.891023752
35 RY*(3)C1 2470 0.000549315 - 0.976556552
36 RY*(4)C1 2471 0.000307804 - 0.965670662
37 RY*(5)C1 2472 0.000214169 - 1.002948657
38 RY*(6)C1 2473 0.000174742 - 1.425019303
39 RY*(7)C1 2474 0.000150697 - 2.089834595
40 RY*(8)C1 2475 0.000059148 - 2.038488264
41 RY*(9)C1 2476 0.000025825 - 0.918670855
42 RY*(10)C1 2477 0.000028478 - 0.744546137
43 RY*(11)C1 2478 0.000000497 - 0.591347680
44 RY*(12)C1 2479 0.000000015 - 3.046234741
45 RY*(13)C1 2480 0.000006050 - 1.331487490
46 RY*(14)C1 2481 0.000002732 - 3.440191415
47 RY*(15)C1 2482 0.000000169 - 22.818105666
48 RY*(16)C1 2483 0.000000139 - 2.481971624
49 RY*(17)C1 2484 0.000004603 - 1.078957480
50 RY*(18)C1 2485 0.000000012 - 3.389805137
51 RY*(19)C1 2486 0.000003129 - 2.806552048
52 RY*(20)C1 2487 0.000001535 - 3.527759999
53 RY*(21)C1 2488 0.000009961 - 0.583098253
54 RY*(22)C1 2489 0.000002023 - 3.239139997
55 RY*(1)C2 2490 0.016000473 - 1.010902321
56 RY*(2)C2 2491 0.003995111 - 1.759526177
57 RY*(3)C2 2492 0.001953898 - 2.085858893
58 RY*(4)C2 2493 0.001411898 - 1.690783169
59 RY*(5)C2 2494 0.000719779 - 1.686640547
60 RY*(6)C2 2495 0.000621392 - 1.751297167
61 RY*(7)C2 2496 0.000344169 - 2.446423349
62 RY*(8)C2 2497 0.000281056 - 1.362504922
63 RY*(9)C2 2498 0.000117575 - 4.574724311
64 RY*(10)C2 2499 0.000059164 - 1.410833335
65 RY*(11)C2 2500 0.000042234 - 1.509693554
66 RY*(12)C2 2501 0.000047513 - 5.496323865
67 RY*(13)C2 2502 0.000010177 - 3.394651469
68 RY*(14)C2 2503 0.000011264 - 3.000230481
69 RY*(15)C2 2504 0.000001874 - 12.946974611
70 RY*(16)C2 2505 0.000000914 - 2.981836482
71 RY*(17)C2 2506 0.000004296 - 5.754704693
72 RY*(18)C2 2507 0.000000330 - 3.011654675
73 RY*(19)C2 2508 0.000008877 - 1.827696939
74 RY*(20)C2 2509 0.000002703 - 3.039593289
75 RY*(21)C2 2510 0.000000658 - 2.682049873
76 RY*(22)C2 2511 0.000000005 - 0.430034803
77 RY*(1)C3 2512 0.006935616 - 1.364360009
78 RY*(2)C3 2513 0.005214704 - 1.273874072
79 RY*(3)C3 2514 0.001162012 - 1.486156803
80 RY*(4)C3 2515 0.000919058 - 0.681544254
81 RY*(5)C3 2516 0.000798221 - 2.080467721
82 RY*(6)C3 2517 0.000602168 - 2.607531998
83 RY*(7)C3 2518 0.000468443 - 2.537287744
84 RY*(8)C3 2519 0.000253333 - 1.878068505
85 RY*(9)C3 2520 0.000251253 - 1.913802101
86 RY*(10)C3 2521 0.000112026 - 3.465099281
87 RY*(11)C3 2522 0.000087555 - 1.851872903
88 RY*(12)C3 2523 0.000073047 - 3.233607638
89 RY*(13)C3 2524 0.000075507 - 2.113950030
90 RY*(14)C3 2525 0.000052082 - 1.657676354
91 RY*(15)C3 2526 0.000036263 - 2.714862441
92 RY*(16)C3 2527 0.000044724 - 2.600470774
93 RY*(17)C3 2528 0.000019054 - 2.266677606
94 RY*(18)C3 2529 -0.000000000 - 2.594040537
95 RY*(19)C3 2530 0.000000000 - 2.728499244
96 RY*(20)C3 2531 0.000000958 - 18.749611293
97 RY*(21)C3 2532 0.000000000 - 0.546949579
98 RY*(22)C3 2533 0.000001032 - 3.442563244
99 RY*(1)C4 2534 0.007074755 - 1.294088342
100 RY*(2)C4 2535 0.002981140 - 1.026240215
101 RY*(3)C4 2536 0.001011417 - 1.556349048
102 RY*(4)C4 2537 0.000887612 - 0.559187164
103 RY*(5)C4 2538 0.000617352 - 2.262125126
104 RY*(6)C4 2539 0.000355478 - 2.790517579
105 RY*(7)C4 2540 0.000301231 - 1.670525510
106 RY*(8)C4 2541 0.000199206 - 1.566958236
107 RY*(9)C4 2542 0.000139383 - 2.051735579
108 RY*(10)C4 2543 0.000102632 - 0.857258246
109 RY*(11)C4 2544 0.000061031 - 3.210814698
110 RY*(12)C4 2545 0.000048349 - 2.489840676
111 RY*(13)C4 2546 0.000028457 - 2.602092963
112 RY*(14)C4 2547 0.000007055 - 3.330234593
113 RY*(15)C4 2548 0.000005238 - 0.842190430
114 RY*(16)C4 2549 0.000010935 - 2.716272065
115 RY*(17)C4 2550 0.000006916 - 1.585577158
116 RY*(18)C4 2551 0.000000195 - 2.084547299
117 RY*(19)C4 2552 0.000002383 - 19.471967249
118 RY*(20)C4 2553 0.000000821 - 2.812122774
119 RY*(21)C4 2554 0.000000851 - 2.451972739
120 RY*(22)C4 2555 0.000001913 - 3.477146131
121 RY*(1)C5 2556 0.006335674 - 1.256930103
122 RY*(2)C5 2557 0.002157775 - 1.339284691
123 RY*(3)C5 2558 0.000791517 - 0.476763450
124 RY*(4)C5 2559 0.000741627 - 1.735742969
125 RY*(5)C5 2560 0.000574581 - 1.791042778
126 RY*(6)C5 2561 0.000332850 - 2.782334326
127 RY*(7)C5 2562 0.000177106 - 2.520165422
128 RY*(8)C5 2563 0.000114978 - 1.812306560
129 RY*(9)C5 2564 0.000063467 - 1.726152503
130 RY*(10)C5 2565 0.000044427 - 3.033199226
131 RY*(11)C5 2566 0.000014321 - 2.804311664
132 RY*(12)C5 2567 0.000018728 - 1.484472550
133 RY*(13)C5 2568 0.000001869 - 19.322230805
134 RY*(14)C5 2569 0.000001186 - 0.550904722
135 RY*(15)C5 2570 0.000010429 - 2.486558657
136 RY*(16)C5 2571 0.000000261 - 2.827777295
137 RY*(17)C5 2572 0.000008270 - 3.089055646
138 RY*(18)C5 2573 0.000000455 - 2.667009500
139 RY*(19)C5 2574 0.000008249 - 2.421531540
140 RY*(20)C5 2575 0.000000336 - 1.515299910
141 RY*(21)C5 2576 0.000007252 - 0.791480660
142 RY*(22)C5 2577 0.000004695 - 3.396827998
143 RY*(1)C6 2578 0.006509315 - 1.250007438
144 RY*(2)C6 2579 0.002171217 - 1.326598757
145 RY*(3)C6 2580 0.000969012 - 1.656827743
146 RY*(4)C6 2581 0.000821252 - 0.452552457
147 RY*(5)C6 2582 0.000684452 - 1.376712363
148 RY*(6)C6 2583 0.000373971 - 2.980204279
149 RY*(7)C6 2584 0.000163286 - 2.451947024
150 RY*(8)C6 2585 0.000121256 - 1.374058462
151 RY*(9)C6 2586 0.000054127 - 2.762508744
152 RY*(10)C6 2587 0.000039108 - 2.246176273
153 RY*(11)C6 2588 0.000011790 - 3.126698102
154 RY*(12)C6 2589 0.000011251 - 2.189482204
155 RY*(13)C6 2590 0.000000742 - 17.134280845
156 RY*(14)C6 2591 0.000000107 - 0.390116059
157 RY*(15)C6 2592 0.000000081 - 2.774792200
158 RY*(16)C6 2593 0.000000381 - 1.442624167
159 RY*(17)C6 2594 0.000000016 - 1.295944139
160 RY*(18)C6 2595 0.000000014 - 2.922740555
161 RY*(19)C6 2596 0.000005695 - 3.650374997
162 RY*(20)C6 2597 0.000009392 - 3.121049275
163 RY*(21)C6 2598 0.000006452 - 2.451223060
164 RY*(22)C6 2599 0.000002949 - 3.374856764
165 RY*(1)C7 2600 0.006631140 - 1.239765133
166 RY*(2)C7 2601 0.002188263 - 1.304656092
167 RY*(3)C7 2602 0.000927043 - 0.427050145
168 RY*(4)C7 2603 0.000753387 - 1.830432099
169 RY*(5)C7 2604 0.000583307 - 1.700634728
170 RY*(6)C7 2605 0.000343190 - 3.053822483
171 RY*(7)C7 2606 0.000172201 - 2.354592513
172 RY*(8)C7 2607 0.000113882 - 1.826224460
173 RY*(9)C7 2608 0.000065011 - 1.412920481
174 RY*(10)C7 2609 0.000044952 - 2.898518044
175 RY*(11)C7 2610 0.000012516 - 2.914154352
176 RY*(12)C7 2611 0.000012899 - 2.727582035
177 RY*(13)C7 2612 0.000010420 - 2.163789794
178 RY*(14)C7 2613 0.000018110 - 1.863301257
179 RY*(15)C7 2614 0.000001212 - 0.412542299
180 RY*(16)C7 2615 0.000000264 - 1.409378044
181 RY*(17)C7 2616 0.000009338 - 1.842634535
182 RY*(18)C7 2617 0.000009926 - 2.353909647
183 RY*(19)C7 2618 0.000009746 - 2.541185868
184 RY*(20)C7 2619 0.000002721 - 2.778875166
185 RY*(21)C7 2620 0.000000796 - 19.323085129
186 RY*(22)C7 2621 0.000001101 - 3.362111351
187 RY*(1)C8 2622 0.006007566 - 1.284199078
188 RY*(2)C8 2623 0.001839139 - 1.441893484
189 RY*(3)C8 2624 0.001049497 - 0.448536631
190 RY*(4)C8 2625 0.000904159 - 1.881417710
191 RY*(5)C8 2626 0.000584799 - 1.597633767
192 RY*(6)C8 2627 0.000433796 - 2.732438106
193 RY*(7)C8 2628 0.000244782 - 1.578694947
194 RY*(8)C8 2629 0.000147932 - 2.248507225
195 RY*(9)C8 2630 0.000151012 - 1.652313024
196 RY*(10)C8 2631 0.000088084 - 0.945165512
197 RY*(11)C8 2632 0.000072040 - 1.597361974
198 RY*(12)C8 2633 0.000045579 - 3.929548819
199 RY*(13)C8 2634 0.000039069 - 1.891746949
200 RY*(14)C8 2635 0.000022031 - 2.195131743
201 RY*(15)C8 2636 0.000017613 - 3.531066508
202 RY*(16)C8 2637 0.000026121 - 0.665299088
203 RY*(17)C8 2638 0.000001535 - 19.484072493
204 RY*(18)C8 2639 0.000000000 - 1.538915350
205 RY*(19)C8 2640 0.000008061 - 2.492694732
206 RY*(20)C8 2641 -0.000000000 - 2.796322731
207 RY*(21)C8 2642 0.000000000 - 3.261070916
208 RY*(22)C8 2643 0.000002721 - 3.497349083
209 RY*(1)H9 2644 0.000571933 - 1.235297922
210 RY*(2)H9 2645 0.000210458 - 1.913331114
211 RY*(3)H9 2646 0.000165003 - 2.017764717
212 RY*(4)H9 2647 0.000062879 - 2.635863868
213 RY*(5)H9 2648 0.000036802 - 2.616875643
214 RY*(1)H10 2649 0.000546274 - 1.151890969
215 RY*(2)H10 2650 0.000203326 - 1.906968335
216 RY*(3)H10 2651 0.000154940 - 2.142475961
217 RY*(4)H10 2652 0.000045318 - 2.594835362
218 RY*(5)H10 2653 0.000040996 - 2.608734677
219 RY*(1)H11 2654 0.000452128 - 1.151431444
220 RY*(2)H11 2655 0.000195345 - 1.904453558
221 RY*(3)H11 2656 0.000155284 - 2.142325290
222 RY*(4)H11 2657 0.000048953 - 2.541766700
223 RY*(5)H11 2658 0.000037840 - 2.614584739
224 RY*(1)H12 2659 0.000530924 - 1.150575482
225 RY*(2)H12 2660 0.000199432 - 1.909853639
226 RY*(3)H12 2661 0.000160087 - 2.143440257
227 RY*(4)H12 2662 0.000051013 - 2.552780140
228 RY*(5)H12 2663 0.000038264 - 2.648681709
229 RY*(1)H13 2664 0.001032744 - 1.346160944
230 RY*(2)H13 2665 0.000188961 - 2.077969275
231 RY*(3)H13 2666 0.000181898 - 1.932484118
232 RY*(4)H13 2667 0.000064032 - 2.598382547
233 RY*(5)H13 2668 0.000037490 - 2.514775758
234 RY*(1)O14 2669 0.004680575 - 0.885412318
235 RY*(2)O14 2670 0.000776192 - 0.760166710
236 RY*(3)O14 2671 0.000583193 - 1.343416139
237 RY*(4)O14 2672 0.000224586 - 1.259305317
238 RY*(5)O14 2673 0.000130723 - 2.171012671
239 RY*(6)O14 2674 0.000092776 - 1.492051909
240 RY*(7)O14 2675 0.000089339 - 2.164931870
241 RY*(8)O14 2676 0.000035534 - 1.562609372
242 RY*(9)O14 2677 0.000039053 - 2.319397524
243 RY*(10)O14 2678 0.000015156 - 1.998848773
244 RY*(11)O14 2679 0.000002301 - 1.179788023
245 RY*(12)O14 2680 0.000000002 - 4.974639880
246 RY*(13)O14 2681 0.000004793 - 1.564555101
247 RY*(14)O14 2682 0.000000540 - 6.696002246
248 RY*(15)O14 2683 0.000000107 - 1.620263581
249 RY*(16)O14 2684 0.000000095 - 6.492152461
250 RY*(17)O14 2685 0.000000024 - 49.502809271
251 RY*(18)O14 2686 0.000000534 - 6.706149888
252 RY*(19)O14 2687 0.000001014 - 4.568465963
253 RY*(20)O14 2688 0.000000248 - 6.399093256
254 RY*(21)O14 2689 0.000001788 - 4.448322440
255 RY*(22)O14 2690 0.000000252 - 6.662045937
256 RY*(1)H15 2691 0.001421034 - 0.980131443
257 RY*(2)H15 2692 0.000122135 - 2.111440073
258 RY*(3)H15 2693 0.000114111 - 1.894294606
259 RY*(4)H15 2694 0.000090363 - 2.220360988
260 RY*(5)H15 2695 0.000028743 - 2.327720994
261 RY*(1)H16 2696 0.000878983 - 0.750000845
262 RY*(2)H16 2697 0.000124814 - 1.973216398
263 RY*(3)H16 2698 0.000126121 - 2.035704459
264 RY*(4)H16 2699 0.000068065 - 2.199865856
265 RY*(5)H16 2700 0.000029049 - 2.589860484
266 RY*(1)H17 2701 0.000878983 - 0.750000845
267 RY*(2)H17 2702 0.000124814 - 1.973216398
268 RY*(3)H17 2703 0.000126121 - 2.035704459
269 RY*(4)H17 2704 0.000068065 - 2.199865856
270 RY*(5)H17 2705 0.000029049 - 2.589860484
271 BD*(1)C1-C2 0.053653647 - 0.375476713
272 BD*(1)C1-H15 0.004080332 - 0.401108808
273 BD*(1)C1-H16 0.005856531 - 0.377740708
274 BD*(1)C1-H17 0.005856531 - 0.377740708
275 BD*(1)C2-C3 0.068738480 - 0.425715641
276 BD*(1)C2-O14 0.011264211 - 0.605917556
277 BD*(2)C2-O14 0.131867808 - 0.011511351
278 BD*(1)C3-C4 0.022673002 - 0.555036982
279 BD*(1)C3-C8 0.023110713 - 0.556210560
280 BD*(2)C3-C8 0.369409957 - 0.018855086
281 BD*(1)C4-C5 0.014977069 - 0.572133413
282 BD*(2)C4-C5 0.284207695 - 0.024827879
283 BD*(1)C4-H13 0.015358374 - 0.439334110
284 BD*(1)C5-C6 0.016708195 - 0.557729282
285 BD*(1)C5-H12 0.014504413 - 0.426012706
286 BD*(1)C6-C7 0.016293204 - 0.560326674
287 BD*(2)C6-C7 0.321077935 - 0.017682552
288 BD*(1)C6-H11 0.013855146 - 0.424131031
289 BD*(1)C7-C8 0.015884113 - 0.563016268
290 BD*(1)C7-H10 0.014141779 - 0.422220192
291 BD*(1)C8-H9 0.014323021 - 0.423377537

Quote

YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES.