WebMO Job Summary

146433: C8H10 ethylbenzene Cs conformer 2, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C8H10
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -310.970836014 Hartree
Dipole Moment 0.3943 Debye
Server class (147418)
CPU time 121.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.5665262 0.15232291801
b 1.4589755 0.04866618426
c 1.2115109 0.04041165372

Partial Charges

Atom Symbol Charge
1 C -0.217663  
2 C -0.448361  
3 H 0.112439  
4 H 0.117417  
5 H 0.117417  
6 C 0.708436  
7 C -0.337476  
8 C -0.122638  
9 C -0.072909  
10 C -0.122638  
11 C -0.337476  
12 H 0.077666  
13 H 0.081719  
14 H 0.080687  
15 H 0.081719  
16 H 0.077666  
17 H 0.101996  
18 H 0.101996  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -10.17993
2 - 2 - -10.17371
3 - 2 - -10.1731
4 - 2 - -10.17304
5 - 2 - -10.17111
6 - 2 - -10.17082
7 - 2 - -10.17079
8 - 2 - -10.16217
9 - 2 - -0.86159
10 - 2 - -0.78993
11 - 2 - -0.74784
12 - 2 - -0.72578
13 - 2 - -0.63652
14 - 2 - -0.60848
15 - 2 - -0.57997
16 - 2 - -0.51457
17 - 2 - -0.47171
18 - 2 - -0.46087
19 - 2 - -0.43342
20 - 2 - -0.42706
21 - 2 - -0.41966
22 - 2 - -0.39973
23 - 2 - -0.37684
24 - 2 - -0.35642
25 - 2 - -0.35594
26 - 2 - -0.33755
27 - 2 - -0.33545
28 - 2 - -0.25627
29 - 2 - -0.24783
30 - 0 - -0.01474
31 - 0 - -0.01436
32 - 0 - 0.00213
33 - 0 - 0.0163
34 - 0 - 0.02103
35 - 0 - 0.02867
36 - 0 - 0.03989
37 - 0 - 0.04375
38 - 0 - 0.05233
39 - 0 - 0.06183
40 - 0 - 0.0677
41 - 0 - 0.07303
42 - 0 - 0.07368
43 - 0 - 0.08702
44 - 0 - 0.09766
45 - 0 - 0.1059
46 - 0 - 0.10605
47 - 0 - 0.11925
48 - 0 - 0.12302
49 - 0 - 0.13407
50 - 0 - 0.14035
51 - 0 - 0.14737
52 - 0 - 0.15193
53 - 0 - 0.1528
54 - 0 - 0.16476
55 - 0 - 0.16536
56 - 0 - 0.17279
57 - 0 - 0.18485
58 - 0 - 0.18589
59 - 0 - 0.19273
60 - 0 - 0.19868
61 - 0 - 0.20326
62 - 0 - 0.20818
63 - 0 - 0.2148
64 - 0 - 0.22126
65 - 0 - 0.22255
66 - 0 - 0.2319
67 - 0 - 0.23572
68 - 0 - 0.24147
69 - 0 - 0.24301
70 - 0 - 0.25677
71 - 0 - 0.25772
72 - 0 - 0.27117
73 - 0 - 0.27813
74 - 0 - 0.27881
75 - 0 - 0.2901
76 - 0 - 0.32518
77 - 0 - 0.33377
78 - 0 - 0.33461
79 - 0 - 0.34257
80 - 0 - 0.35776
81 - 0 - 0.40883
82 - 0 - 0.42414
83 - 0 - 0.42822
84 - 0 - 0.45673
85 - 0 - 0.48676
86 - 0 - 0.49884
87 - 0 - 0.50669
88 - 0 - 0.51517
89 - 0 - 0.51888
90 - 0 - 0.52051
91 - 0 - 0.53014
92 - 0 - 0.538
93 - 0 - 0.54903
94 - 0 - 0.55279
95 - 0 - 0.55717
96 - 0 - 0.55966
97 - 0 - 0.58818
98 - 0 - 0.61215
99 - 0 - 0.61529
100 - 0 - 0.62683
101 - 0 - 0.63183
102 - 0 - 0.63609
103 - 0 - 0.64573
104 - 0 - 0.65173
105 - 0 - 0.65329
106 - 0 - 0.65455
107 - 0 - 0.66942
108 - 0 - 0.69001
109 - 0 - 0.69002
110 - 0 - 0.69994
111 - 0 - 0.71044
112 - 0 - 0.73569
113 - 0 - 0.74305
114 - 0 - 0.75652
115 - 0 - 0.7718
116 - 0 - 0.78213
117 - 0 - 0.79371
118 - 0 - 0.79505
119 - 0 - 0.81257
120 - 0 - 0.81688
121 - 0 - 0.82742
122 - 0 - 0.83739
123 - 0 - 0.84017
124 - 0 - 0.84929
125 - 0 - 0.86137
126 - 0 - 0.86281
127 - 0 - 0.89949
128 - 0 - 0.91942
129 - 0 - 0.93224
130 - 0 - 1.00779
131 - 0 - 1.03195
132 - 0 - 1.0526
133 - 0 - 1.05502
134 - 0 - 1.09397
135 - 0 - 1.09491
136 - 0 - 1.14283
137 - 0 - 1.17397
138 - 0 - 1.17444
139 - 0 - 1.18917
140 - 0 - 1.23283
141 - 0 - 1.24819
142 - 0 - 1.26334
143 - 0 - 1.27733
144 - 0 - 1.29791
145 - 0 - 1.32022
146 - 0 - 1.32412
147 - 0 - 1.32818
148 - 0 - 1.3294
149 - 0 - 1.34277
150 - 0 - 1.36205
151 - 0 - 1.37197
152 - 0 - 1.38818
153 - 0 - 1.41222
154 - 0 - 1.46698
155 - 0 - 1.47497
156 - 0 - 1.50461
157 - 0 - 1.51328
158 - 0 - 1.54969
159 - 0 - 1.57011
160 - 0 - 1.58586
161 - 0 - 1.59928
162 - 0 - 1.63693
163 - 0 - 1.68177
164 - 0 - 1.69492
165 - 0 - 1.72945
166 - 0 - 1.75917
167 - 0 - 1.77883
168 - 0 - 1.78629
169 - 0 - 1.83086
170 - 0 - 1.87123
171 - 0 - 1.91775
172 - 0 - 1.95784
173 - 0 - 1.99632
174 - 0 - 2.0002
175 - 0 - 2.10611
176 - 0 - 2.16616
177 - 0 - 2.18842
178 - 0 - 2.19381
179 - 0 - 2.21117
180 - 0 - 2.24582
181 - 0 - 2.31567
182 - 0 - 2.33518
183 - 0 - 2.33696
184 - 0 - 2.35334
185 - 0 - 2.36746
186 - 0 - 2.37425
187 - 0 - 2.42998
188 - 0 - 2.47152
189 - 0 - 2.54811
190 - 0 - 2.58841
191 - 0 - 2.65555
192 - 0 - 2.66309
193 - 0 - 2.6646
194 - 0 - 2.68752
195 - 0 - 2.69232
196 - 0 - 2.73327
197 - 0 - 2.74777
198 - 0 - 2.75834
199 - 0 - 2.76022
200 - 0 - 2.78235
201 - 0 - 2.80046
202 - 0 - 2.84423
203 - 0 - 2.84658
204 - 0 - 2.86023
205 - 0 - 2.87572
206 - 0 - 2.8873
207 - 0 - 2.93979
208 - 0 - 2.9763
209 - 0 - 3.04617
210 - 0 - 3.05027
211 - 0 - 3.0846
212 - 0 - 3.10682
213 - 0 - 3.1423
214 - 0 - 3.17037
215 - 0 - 3.18169
216 - 0 - 3.23775
217 - 0 - 3.24563
218 - 0 - 3.25725
219 - 0 - 3.26533
220 - 0 - 3.27601
221 - 0 - 3.30321
222 - 0 - 3.30416
223 - 0 - 3.31003
224 - 0 - 3.31108
225 - 0 - 3.36097
226 - 0 - 3.38946
227 - 0 - 3.42076
228 - 0 - 3.42579
229 - 0 - 3.45558
230 - 0 - 3.48941
231 - 0 - 3.49459
232 - 0 - 3.49869
233 - 0 - 3.53329
234 - 0 - 3.55211
235 - 0 - 3.55664
236 - 0 - 3.57177
237 - 0 - 3.57921
238 - 0 - 3.61574
239 - 0 - 3.61686
240 - 0 - 3.64313
241 - 0 - 3.66304
242 - 0 - 3.67548
243 - 0 - 3.70986
244 - 0 - 3.71956
245 - 0 - 3.75708
246 - 0 - 3.75915
247 - 0 - 3.79034
248 - 0 - 3.7933
249 - 0 - 3.86587
250 - 0 - 3.88578
251 - 0 - 3.89999
252 - 0 - 3.94099
253 - 0 - 3.94248
254 - 0 - 3.96693
255 - 0 - 3.97906
256 - 0 - 4.09981
257 - 0 - 4.10942
258 - 0 - 4.22962
259 - 0 - 4.23116
260 - 0 - 4.2499
261 - 0 - 4.30299
262 - 0 - 4.44526
263 - 0 - 4.54014
264 - 0 - 4.58493
265 - 0 - 4.67338
266 - 0 - 4.83248
267 - 0 - 4.88421
268 - 0 - 5.30244
269 - 0 - 23.65026
270 - 0 - 23.90233
271 - 0 - 24.00728
272 - 0 - 24.02693
273 - 0 - 24.05997
274 - 0 - 24.09728
275 - 0 - 24.11512
276 - 0 - 24.18712
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.39570  
2 C -0.56045  
3 H 0.19691  
4 H 0.19612  
5 H 0.19612  
6 C -0.02901  
7 C -0.20519  
8 C -0.19696  
9 C -0.21249  
10 C -0.19696  
11 C -0.20519  
12 H 0.20112  
13 H 0.20348  
14 H 0.20418  
15 H 0.20348  
16 H 0.20112  
17 H 0.19970  
18 H 0.19970  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999244808 - -10.030895604
2 C1 Val(2S) 1.017051179 - -0.221053832
3 C1 Ryd(3S) 0.001687568 - 0.865866411
4 C1 Ryd(4S) 0.000202210 - 1.063260973
5 C1 Ryd(5S) 0.000002944 - 23.033938405
6 C1 Val(2p) 1.097486874 - -0.090989858
7 C1 Ryd(4p) 0.000703069 - 0.545724132
8 C1 Ryd(3p) 0.000250218 - 0.451975588
9 C1 Ryd(5p) 0.000125724 - 3.103155742
10 C1 Val(2p) 1.061015300 - -0.078319718
11 C1 Ryd(4p) 0.001750538 - 0.553325515
12 C1 Ryd(3p) 0.000498971 - 0.369674147
13 C1 Ryd(5p) 0.000160906 - 3.367420755
14 C1 Val(2p) 1.203854635 - -0.087252007
15 C1 Ryd(4p) 0.006118470 - 0.735980537
16 C1 Ryd(3p) 0.000196632 - 0.332355535
17 C1 Ryd(5p) 0.000044210 - 3.374463743
18 C1 Ryd(3d) 0.000506015 - 1.767729342
19 C1 Ryd(4d) 0.000149747 - 2.966289455
20 C1 Ryd(3d) 0.001116142 - 1.800055863
21 C1 Ryd(4d) 0.000114160 - 3.022493576
22 C1 Ryd(3d) 0.000276616 - 1.791506724
23 C1 Ryd(4d) 0.000184291 - 2.989374270
24 C1 Ryd(3d) 0.001392850 - 1.872773775
25 C1 Ryd(4d) 0.000200444 - 3.300682121
26 C1 Ryd(3d) 0.001323997 - 1.850678297
27 C1 Ryd(4d) 0.000038028 - 3.050283594
28 C2 Cor(1S) 1.999357392 - -10.022443295
29 C2 Val(2S) 1.090702778 - -0.251437770
30 C2 Ryd(3S) 0.000913996 - 0.673638891
31 C2 Ryd(4S) 0.000280619 - 0.804102501
32 C2 Ryd(5S) 0.000000605 - 23.351240672
33 C2 Val(2p) 1.074960030 - -0.083200708
34 C2 Ryd(4p) 0.000808641 - 0.506543334
35 C2 Ryd(3p) 0.000321575 - 0.244367342
36 C2 Ryd(5p) 0.000117191 - 3.129816947
37 C2 Val(2p) 1.182000885 - -0.087912954
38 C2 Ryd(4p) 0.001745583 - 0.609769672
39 C2 Ryd(3p) 0.000172753 - 0.240592607
40 C2 Ryd(5p) 0.000015652 - 3.221317472
41 C2 Val(2p) 1.203725040 - -0.088953159
42 C2 Ryd(4p) 0.000640584 - 0.546711248
43 C2 Ryd(3p) 0.000101969 - 0.236697028
44 C2 Ryd(5p) 0.000010583 - 3.192902697
45 C2 Ryd(3d) 0.000420548 - 1.848637680
46 C2 Ryd(4d) 0.000045343 - 2.745920993
47 C2 Ryd(3d) 0.001111309 - 1.945451262
48 C2 Ryd(4d) 0.000038316 - 2.829545882
49 C2 Ryd(3d) 0.000565386 - 1.795460161
50 C2 Ryd(4d) 0.000018701 - 2.697140972
51 C2 Ryd(3d) 0.001170262 - 2.020529093
52 C2 Ryd(4d) 0.000040802 - 2.929070119
53 C2 Ryd(3d) 0.001144718 - 1.920459746
54 C2 Ryd(4d) 0.000022949 - 2.836491266
55 H3 Val(1S) 0.801736838 - 0.034940397
56 H3 Ryd(2S) 0.000803390 - 0.615766256
57 H3 Ryd(3S) 0.000094130 - 2.164167991
58 H3 Ryd(2p) 0.000095232 - 2.069976191
59 H3 Ryd(2p) 0.000253463 - 2.835977386
60 H3 Ryd(2p) 0.000104816 - 1.970060180
61 H4 Val(1S) 0.802313790 - 0.037409932
62 H4 Ryd(2S) 0.000949468 - 0.716506961
63 H4 Ryd(3S) 0.000108295 - 2.121373191
64 H4 Ryd(2p) 0.000179746 - 2.281495872
65 H4 Ryd(2p) 0.000129016 - 2.060712422
66 H4 Ryd(2p) 0.000195346 - 2.520350237
67 H5 Val(1S) 0.802313790 - 0.037409932
68 H5 Ryd(2S) 0.000949468 - 0.716506961
69 H5 Ryd(3S) 0.000108295 - 2.121373191
70 H5 Ryd(2p) 0.000179746 - 2.281495872
71 H5 Ryd(2p) 0.000129016 - 2.060712422
72 H5 Ryd(2p) 0.000195346 - 2.520350237
73 C6 Cor(1S) 1.999013938 - -10.031638117
74 C6 Val(2S) 0.886453234 - -0.133952586
75 C6 Ryd(3S) 0.001096652 - 1.012970619
76 C6 Ryd(4S) 0.000298466 - 1.853060842
77 C6 Ryd(5S) 0.000008221 - 21.143886193
78 C6 Val(2p) 0.981633600 - -0.096559721
79 C6 Ryd(3p) 0.002996282 - 0.619852734
80 C6 Ryd(4p) 0.000361397 - 0.680573955
81 C6 Ryd(5p) 0.000049378 - 2.599627562
82 C6 Val(2p) 1.057507042 - -0.049036335
83 C6 Ryd(4p) 0.006788872 - 1.239837968
84 C6 Ryd(3p) 0.000494747 - 0.820356079
85 C6 Ryd(5p) 0.000086935 - 3.352841482
86 C6 Val(2p) 1.082849185 - -0.051237683
87 C6 Ryd(4p) 0.003264326 - 0.962283738
88 C6 Ryd(3p) 0.000466161 - 0.795134390
89 C6 Ryd(5p) 0.000145205 - 3.412781196
90 C6 Ryd(3d) 0.000295446 - 1.188167260
91 C6 Ryd(4d) 0.000287201 - 3.512382278
92 C6 Ryd(3d) 0.000067011 - 1.208989224
93 C6 Ryd(4d) 0.000346041 - 3.433007396
94 C6 Ryd(3d) 0.000828071 - 1.987282554
95 C6 Ryd(4d) 0.000918148 - 3.668083422
96 C6 Ryd(3d) 0.000887209 - 1.650678235
97 C6 Ryd(4d) 0.000225317 - 3.576226903
98 C6 Ryd(3d) 0.001030970 - 2.305610507
99 C6 Ryd(4d) 0.000612725 - 3.531986553
100 C7 Cor(1S) 1.999027976 - -10.020653698
101 C7 Val(2S) 0.939267918 - -0.151850475
102 C7 Ryd(4S) 0.001266925 - 1.072365000
103 C7 Ryd(3S) 0.000121425 - 0.691880064
104 C7 Ryd(5S) 0.000014509 - 21.853385708
105 C7 Val(2p) 1.007669481 - -0.105425264
106 C7 Ryd(4p) 0.001231221 - 0.526552809
107 C7 Ryd(3p) 0.000417322 - 0.357924650
108 C7 Ryd(5p) 0.000023017 - 2.816331530
109 C7 Val(2p) 1.094837221 - -0.049298642
110 C7 Ryd(4p) 0.004964515 - 0.993075855
111 C7 Ryd(3p) 0.000400217 - 0.491383258
112 C7 Ryd(5p) 0.000153717 - 3.461849230
113 C7 Val(2p) 1.144712590 - -0.050051892
114 C7 Ryd(4p) 0.005652954 - 1.013444714
115 C7 Ryd(3p) 0.000316004 - 0.499313464
116 C7 Ryd(5p) 0.000106690 - 3.418487954
117 C7 Ryd(3d) 0.000215046 - 1.390076151
118 C7 Ryd(4d) 0.000146816 - 3.074810789
119 C7 Ryd(3d) 0.000337312 - 1.358181788
120 C7 Ryd(4d) 0.000039470 - 3.051918732
121 C7 Ryd(3d) 0.000841385 - 2.093419055
122 C7 Ryd(4d) 0.000844365 - 3.621243578
123 C7 Ryd(3d) 0.001234013 - 2.033268533
124 C7 Ryd(4d) 0.000080079 - 3.447570695
125 C7 Ryd(3d) 0.000889698 - 1.884852018
126 C7 Ryd(4d) 0.000377404 - 3.527057001
127 C8 Cor(1S) 1.999149146 - -10.025678623
128 C8 Val(2S) 0.948514045 - -0.161175532
129 C8 Ryd(3S) 0.001264559 - 1.255106204
130 C8 Ryd(4S) 0.000120678 - 1.375678742
131 C8 Ryd(5S) 0.000003369 - 20.812905525
132 C8 Val(2p) 0.995138578 - -0.105555638
133 C8 Ryd(4p) 0.001169879 - 0.515021006
134 C8 Ryd(3p) 0.000345605 - 0.323307224
135 C8 Ryd(5p) 0.000017919 - 2.761416181
136 C8 Val(2p) 1.088917256 - -0.045831206
137 C8 Ryd(4p) 0.005021598 - 0.883939501
138 C8 Ryd(3p) 0.000358975 - 0.488805595
139 C8 Ryd(5p) 0.000179951 - 3.406255653
140 C8 Val(2p) 1.144777085 - -0.050753020
141 C8 Ryd(4p) 0.006682103 - 1.041868350
142 C8 Ryd(3p) 0.000260311 - 0.384546610
143 C8 Ryd(5p) 0.000099812 - 3.437091505
144 C8 Ryd(3d) 0.000232212 - 1.447148610
145 C8 Ryd(4d) 0.000126714 - 3.016526283
146 C8 Ryd(3d) 0.000267528 - 1.386278421
147 C8 Ryd(4d) 0.000074115 - 2.955599389
148 C8 Ryd(3d) 0.000742073 - 2.213297942
149 C8 Ryd(4d) 0.000740394 - 3.569341174
150 C8 Ryd(3d) 0.001284221 - 2.076579835
151 C8 Ryd(4d) 0.000152131 - 3.352769219
152 C8 Ryd(3d) 0.000855183 - 1.909270078
153 C8 Ryd(4d) 0.000464620 - 3.453836290
154 C9 Cor(1S) 1.999144245 - -10.024199629
155 C9 Val(2S) 0.949378860 - -0.160548833
156 C9 Ryd(4S) 0.001190260 - 1.077138785
157 C9 Ryd(3S) 0.000102101 - 1.062958562
158 C9 Ryd(5S) 0.000009428 - 21.413664869
159 C9 Val(2p) 1.008941748 - -0.105566393
160 C9 Ryd(4p) 0.001409615 - 0.511325343
161 C9 Ryd(3p) 0.000342115 - 0.317007064
162 C9 Ryd(5p) 0.000018241 - 2.760028273
163 C9 Val(2p) 1.170803633 - -0.051062803
164 C9 Ryd(4p) 0.006733715 - 1.098943482
165 C9 Ryd(3p) 0.000263491 - 0.399372686
166 C9 Ryd(5p) 0.000053535 - 3.431152887
167 C9 Val(2p) 1.063929030 - -0.046748860
168 C9 Ryd(4p) 0.004601018 - 0.789828951
169 C9 Ryd(3p) 0.000498729 - 0.507033949
170 C9 Ryd(5p) 0.000207022 - 3.390857981
171 C9 Ryd(3d) 0.000312718 - 1.428133316
172 C9 Ryd(4d) 0.000049868 - 2.861725828
173 C9 Ryd(3d) 0.000174217 - 1.530921889
174 C9 Ryd(4d) 0.000135284 - 2.966563127
175 C9 Ryd(3d) 0.000775073 - 2.108608342
176 C9 Ryd(4d) 0.000382728 - 3.455434955
177 C9 Ryd(3d) 0.001036210 - 1.726685257
178 C9 Ryd(4d) 0.000369440 - 3.247465700
179 C9 Ryd(3d) 0.001045481 - 2.484425943
180 C9 Ryd(4d) 0.000581694 - 3.488800639
181 C10 Cor(1S) 1.999149146 - -10.025678623
182 C10 Val(2S) 0.948514045 - -0.161175532
183 C10 Ryd(3S) 0.001264559 - 1.255106206
184 C10 Ryd(4S) 0.000120678 - 1.375678896
185 C10 Ryd(5S) 0.000003369 - 20.812905368
186 C10 Val(2p) 0.995138578 - -0.105555638
187 C10 Ryd(4p) 0.001169879 - 0.515021006
188 C10 Ryd(3p) 0.000345605 - 0.323307224
189 C10 Ryd(5p) 0.000017919 - 2.761416181
190 C10 Val(2p) 1.088917256 - -0.045831206
191 C10 Ryd(4p) 0.005021598 - 0.883939501
192 C10 Ryd(3p) 0.000358975 - 0.488805594
193 C10 Ryd(5p) 0.000179951 - 3.406255653
194 C10 Val(2p) 1.144777085 - -0.050753020
195 C10 Ryd(4p) 0.006682103 - 1.041868350
196 C10 Ryd(3p) 0.000260311 - 0.384546609
197 C10 Ryd(5p) 0.000099812 - 3.437091506
198 C10 Ryd(3d) 0.000232212 - 1.447148610
199 C10 Ryd(4d) 0.000126714 - 3.016526283
200 C10 Ryd(3d) 0.000267528 - 1.386278421
201 C10 Ryd(4d) 0.000074115 - 2.955599389
202 C10 Ryd(3d) 0.000742073 - 2.213297942
203 C10 Ryd(4d) 0.000740394 - 3.569341174
204 C10 Ryd(3d) 0.001284221 - 2.076579835
205 C10 Ryd(4d) 0.000152131 - 3.352769219
206 C10 Ryd(3d) 0.000855183 - 1.909270078
207 C10 Ryd(4d) 0.000464620 - 3.453836290
208 C11 Cor(1S) 1.999027976 - -10.020653698
209 C11 Val(2S) 0.939267918 - -0.151850475
210 C11 Ryd(4S) 0.001266925 - 1.072365031
211 C11 Ryd(3S) 0.000121424 - 0.691880126
212 C11 Ryd(5S) 0.000014509 - 21.853385615
213 C11 Val(2p) 1.007669481 - -0.105425264
214 C11 Ryd(4p) 0.001231221 - 0.526552809
215 C11 Ryd(3p) 0.000417322 - 0.357924650
216 C11 Ryd(5p) 0.000023017 - 2.816331530
217 C11 Val(2p) 1.094837221 - -0.049298642
218 C11 Ryd(4p) 0.004964515 - 0.993075856
219 C11 Ryd(3p) 0.000400217 - 0.491383258
220 C11 Ryd(5p) 0.000153717 - 3.461849230
221 C11 Val(2p) 1.144712590 - -0.050051892
222 C11 Ryd(4p) 0.005652954 - 1.013444714
223 C11 Ryd(3p) 0.000316004 - 0.499313464
224 C11 Ryd(5p) 0.000106690 - 3.418487954
225 C11 Ryd(3d) 0.000215046 - 1.390076150
226 C11 Ryd(4d) 0.000146816 - 3.074810789
227 C11 Ryd(3d) 0.000337312 - 1.358181788
228 C11 Ryd(4d) 0.000039470 - 3.051918732
229 C11 Ryd(3d) 0.000841385 - 2.093419055
230 C11 Ryd(4d) 0.000844365 - 3.621243578
231 C11 Ryd(3d) 0.001234013 - 2.033268533
232 C11 Ryd(4d) 0.000080079 - 3.447570695
233 C11 Ryd(3d) 0.000889698 - 1.884852018
234 C11 Ryd(4d) 0.000377404 - 3.527057001
235 H12 Val(1S) 0.797273216 - 0.048339849
236 H12 Ryd(2S) 0.000787755 - 1.304944800
237 H12 Ryd(3S) 0.000136168 - 1.792469185
238 H12 Ryd(2p) 0.000199852 - 1.953000687
239 H12 Ryd(2p) 0.000142649 - 2.670187212
240 H12 Ryd(2p) 0.000337739 - 2.845768314
241 H13 Val(1S) 0.795098285 - 0.049555888
242 H13 Ryd(2S) 0.000597234 - 1.054556197
243 H13 Ryd(3S) 0.000150561 - 2.007641623
244 H13 Ryd(2p) 0.000202585 - 1.922093883
245 H13 Ryd(2p) 0.000139479 - 2.647241169
246 H13 Ryd(2p) 0.000330103 - 2.806262956
247 H14 Val(1S) 0.794544655 - 0.051021502
248 H14 Ryd(2S) 0.000458979 - 1.042073783
249 H14 Ryd(3S) 0.000150659 - 2.021685663
250 H14 Ryd(2p) 0.000206783 - 1.922344755
251 H14 Ryd(2p) 0.000412858 - 2.896231060
252 H14 Ryd(2p) 0.000049034 - 2.551212972
253 H15 Val(1S) 0.795098285 - 0.049555888
254 H15 Ryd(2S) 0.000597234 - 1.054556197
255 H15 Ryd(3S) 0.000150561 - 2.007641623
256 H15 Ryd(2p) 0.000202585 - 1.922093883
257 H15 Ryd(2p) 0.000139479 - 2.647241169
258 H15 Ryd(2p) 0.000330103 - 2.806262956
259 H16 Val(1S) 0.797273216 - 0.048339849
260 H16 Ryd(2S) 0.000787755 - 1.304944801
261 H16 Ryd(3S) 0.000136168 - 1.792469185
262 H16 Ryd(2p) 0.000199852 - 1.953000687
263 H16 Ryd(2p) 0.000142649 - 2.670187212
264 H16 Ryd(2p) 0.000337739 - 2.845768314
265 H17 Val(1S) 0.798438763 - 0.034322319
266 H17 Ryd(2S) 0.001205811 - 0.755308057
267 H17 Ryd(3S) 0.000099147 - 2.177030988
268 H17 Ryd(2p) 0.000209019 - 2.363150325
269 H17 Ryd(2p) 0.000138538 - 2.328646788
270 H17 Ryd(2p) 0.000206648 - 2.549020713
271 H18 Val(1S) 0.798438763 - 0.034322319
272 H18 Ryd(2S) 0.001205811 - 0.755308057
273 H18 Ryd(3S) 0.000099147 - 2.177030988
274 H18 Ryd(2p) 0.000209019 - 2.363150325
275 H18 Ryd(2p) 0.000138538 - 2.328646788
276 H18 Ryd(2p) 0.000206648 - 2.549020713

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(27.51%)p2.63(72.42%)d0.00(0.08%) 1.014252144 - -0.117140677
2 BD(1)C2(C1) 2s(29.46%)p2.39(70.46%)d0.00(0.08%) 0.975639495 - -0.105264308
3 BD(1)C1(C6) 1s(29.14%)p2.43(70.75%)d0.00(0.11%) 0.988115212 - -0.090474718
4 BD(1)C6(C1) 6s(31.58%)p2.17(68.38%)d0.00(0.04%) 1.011794518 - -0.100724153
5 BD(1)C1(H17) 1s(21.70%)p3.60(78.21%)d0.00(0.09%) 1.192087408 - -0.127382105
6 BD(1)H17(C1) 17s(99.97%)p0.00(0.03%) 0.798700833 - 0.036285634
7 BD(1)C1(H18) 1s(21.70%)p3.60(78.21%)d0.00(0.09%) 1.192087408 - -0.127382105
8 BD(1)H18(C1) 18s(99.97%)p0.00(0.03%) 0.798700833 - 0.036285634
9 BD(1)C2(H3) 2s(23.31%)p3.29(76.60%)d0.00(0.09%) 1.192248194 - -0.129527930
10 BD(1)H3(C2) 3s(99.97%)p0.00(0.03%) 0.801950750 - 0.036472050
11 BD(1)C2(H4) 2s(23.63%)p3.23(76.28%)d0.00(0.09%) 1.194729169 - -0.131693026
12 BD(1)H4(C2) 4s(99.97%)p0.00(0.03%) 0.802524199 - 0.039156228
13 BD(1)C2(H5) 2s(23.63%)p3.23(76.28%)d0.00(0.09%) 1.194729169 - -0.131693026
14 BD(1)H5(C2) 5s(99.97%)p0.00(0.03%) 0.802524199 - 0.039156228
15 BD(1)C6(C7) 6s(34.17%)p1.92(65.76%)d0.00(0.07%) 1.008985158 - -0.061553381
16 BD(1)C7(C6) 7s(36.13%)p1.76(63.76%)d0.00(0.11%) 0.988446289 - -0.049615073
17 BD(1)C6(C11) 6s(34.17%)p1.92(65.76%)d0.00(0.07%) 1.008985771 - -0.061553092
18 BD(1)C11(C6) 11s(36.13%)p1.76(63.76%)d0.00(0.11%) 0.988450748 - -0.049616902
19 BD(2)C6(C11) 6s(0.01%)p1.00(99.96%)d0.00(0.03%) 0.982095639 - -0.096563098
20 BD(2)C11(C6) 11s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.008416107 - -0.105852734
21 BD(1)C7(C8) 7s(35.79%)p1.79(64.10%)d0.00(0.11%) 1.000636542 - -0.059681347
22 BD(1)C8(C7) 8s(35.87%)p1.78(64.01%)d0.00(0.12%) 0.992978445 - -0.054896608
23 BD(2)C7(C8) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.008437563 - -0.105916226
24 BD(2)C8(C7) 8s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.995977932 - -0.106241347
25 BD(1)C7(H16) 7s(27.94%)p2.58(72.02%)d0.00(0.04%) 1.195983882 - -0.124805910
26 BD(1)H16(C7) 16s(99.96%)p0.00(0.04%) 0.797639020 - 0.050855235
27 BD(1)C8(C9) 8s(35.81%)p1.79(64.08%)d0.00(0.11%) 0.998611384 - -0.058609799
28 BD(1)C9(C8) 9s(35.69%)p1.80(64.20%)d0.00(0.11%) 0.996394684 - -0.056889850
29 BD(1)C8(H15) 8s(28.19%)p2.55(71.77%)d0.00(0.04%) 1.198041862 - -0.126082800
30 BD(1)H15(C8) 15s(99.96%)p0.00(0.04%) 0.795457888 - 0.051637812
31 BD(1)C9(C10) 9s(35.69%)p1.80(64.20%)d0.00(0.11%) 0.996396031 - -0.056890220
32 BD(1)C10(C9) 10s(35.81%)p1.79(64.08%)d0.00(0.11%) 0.998611523 - -0.058610210
33 BD(2)C9(C10) 9s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.009910153 - -0.106608269
34 BD(2)C10(C9) 10s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.995977713 - -0.106269253
35 BD(1)C9(H14) 9s(28.49%)p2.51(71.46%)d0.00(0.04%) 1.198715581 - -0.125748301
36 BD(1)H14(C9) 14s(99.96%)p0.00(0.04%) 0.794908506 - 0.053041537
37 BD(1)C10(C11) 10s(35.87%)p1.78(64.01%)d0.00(0.12%) 0.992978152 - -0.054896670
38 BD(1)C11(C10) 11s(35.79%)p1.79(64.10%)d0.00(0.11%) 1.000636553 - -0.059681165
39 BD(1)C10(H13) 10s(28.19%)p2.55(71.77%)d0.00(0.04%) 1.198042242 - -0.126083119
40 BD(1)H13(C10) 13s(99.96%)p0.00(0.04%) 0.795457888 - 0.051637812
41 BD(1)C11(H12) 11s(27.94%)p2.58(72.02%)d0.00(0.04%) 1.195980233 - -0.124806131
42 BD(1)H12(C11) 12s(99.96%)p0.00(0.04%) 0.797639020 - 0.050855235
43 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999242281 - -10.030785742
44 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999353397 - -10.022180766
45 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999014451 - -10.031638765
46 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999031108 - -10.020957607
47 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999151866 - -10.025927246
48 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999147086 - -10.024465250
49 CR(1)C10 s(100.00%)p0.00(0.00%) 1.999151872 - -10.025927255
50 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999031109 - -10.020957602
51 RY*(1)C1 s(0.00%)p1.00(97.74%)d0.02(2.26%) 0.005693447 - 0.803117566
52 RY*(2)C1 s(23.70%)p2.36(55.94%)d0.86(20.36%) 0.001603574 - 1.110654491
53 RY*(3)C1 s(13.50%)p5.05(68.18%)d1.36(18.32%) 0.000735550 - 1.229505296
54 RY*(4)C1 s(1.09%)p61.83(67.63%)d28.59(31.28%) 0.000465485 - 1.279577819
55 RY*(5)C1 s(27.64%)p0.98(27.04%)d1.64(45.32%) 0.000365906 - 1.978783578
56 RY*(6)C1 s(0.00%)p1.00(33.32%)d2.00(66.68%) 0.000339985 - 1.697040359
57 RY*(7)C1 s(32.37%)p1.32(42.85%)d0.77(24.78%) 0.000214250 - 1.175104102
58 RY*(8)C1 s(0.00%)p1.00(31.42%)d2.18(68.58%) 0.000157541 - 1.918259022
59 RY*(9)C1 s(37.80%)p1.20(45.53%)d0.44(16.68%) 0.000149448 - 1.503052642
60 RY*(10)C1 s(0.00%)p1.00(2.79%)d34.80(97.21%) 0.000067266 - 1.485538300
61 RY*(11)C1 s(2.80%)p16.23(45.48%)d18.46(51.72%) 0.000072854 - 2.026602200
62 RY*(12)C1 s(0.00%)p1.00(82.08%)d0.22(17.92%) 0.000001898 - 3.537073363
63 RY*(13)C1 s(98.64%)p0.01(0.60%)d0.01(0.76%) 0.000001166 - 22.816200618
64 RY*(14)C1 s(4.08%)p1.60(6.54%)d21.92(89.38%) 0.000003212 - 2.659769089
65 RY*(15)C1 s(25.18%)p1.25(31.43%)d1.72(43.39%) 0.000008376 - 1.598275184
66 RY*(16)C1 s(8.61%)p4.73(40.72%)d5.89(50.68%) 0.000006162 - 2.099509954
67 RY*(17)C1 s(0.00%)p1.00(42.51%)d1.35(57.49%) 0.000003540 - 1.176023391
68 RY*(18)C1 s(0.00%)p1.00(10.24%)d8.77(89.76%) 0.000007204 - 3.427916469
69 RY*(19)C1 s(13.04%)p6.16(80.27%)d0.51(6.69%) 0.000001564 - 0.645204781
70 RY*(20)C1 s(5.67%)p1.59(9.04%)d15.05(85.30%) 0.000007385 - 2.810482511
71 RY*(21)C1 s(5.39%)p14.43(77.82%)d3.11(16.78%) 0.000002487 - 1.949186530
72 RY*(22)C1 s(0.42%)p2.98(1.26%)d99.99(98.31%) 0.000003799 - 3.266785565
73 RY*(1)C2 s(7.36%)p11.58(85.22%)d1.01(7.43%) 0.001878591 - 0.805504832
74 RY*(2)C2 s(0.00%)p1.00(78.99%)d0.27(21.01%) 0.000754471 - 1.027192723
75 RY*(3)C2 s(69.26%)p0.31(21.57%)d0.13(9.17%) 0.000469266 - 1.322239665
76 RY*(4)C2 s(12.40%)p5.85(72.50%)d1.22(15.10%) 0.000303141 - 1.052147341
77 RY*(5)C2 s(6.19%)p13.16(81.41%)d2.00(12.40%) 0.000096265 - 0.648605976
78 RY*(6)C2 s(7.14%)p4.67(33.33%)d8.33(59.52%) 0.000099973 - 1.174575277
79 RY*(7)C2 s(0.00%)p1.00(68.71%)d0.46(31.29%) 0.000085975 - 0.495451545
80 RY*(8)C2 s(0.00%)p1.00(2.81%)d34.64(97.19%) 0.000021471 - 1.105671024
81 RY*(9)C2 s(0.35%)p99.99(99.56%)d0.27(0.09%) 0.000000538 - 3.205362708
82 RY*(10)C2 s(18.59%)p3.26(60.54%)d1.12(20.87%) 0.000003847 - 0.774105782
83 RY*(11)C2 s(9.38%)p8.67(81.28%)d1.00(9.34%) 0.000002701 - 1.875497721
84 RY*(12)C2 s(0.00%)p1.00(99.76%)d0.00(0.24%) 0.000001085 - 3.208130762
85 RY*(13)C2 s(5.77%)p2.18(12.60%)d14.15(81.63%) 0.000006910 - 1.567365768
86 RY*(14)C2 s(3.64%)p1.28(4.66%)d25.20(91.70%) 0.000001851 - 2.826978447
87 RY*(15)C2 s(0.00%)p1.00(33.58%)d1.98(66.42%) 0.000001514 - 1.462041534
88 RY*(16)C2 s(0.00%)p1.00(16.22%)d5.16(83.78%) 0.000000195 - 2.591885422
89 RY*(17)C2 s(0.00%)p1.00(0.06%)d99.99(99.94%) 0.000000430 - 3.350812515
90 RY*(18)C2 s(99.64%)p0.00(0.30%)d0.00(0.07%) 0.000000072 - 23.280396910
91 RY*(19)C2 s(56.55%)p0.70(39.59%)d0.07(3.86%) 0.000008798 - 0.690607824
92 RY*(20)C2 s(2.23%)p1.79(3.98%)d42.07(93.79%) 0.000001508 - 3.192283624
93 RY*(21)C2 s(1.25%)p2.12(2.65%)d76.90(96.10%) 0.000008346 - 1.810601884
94 RY*(22)C2 s(0.24%)p4.39(1.05%)d99.99(98.71%) 0.000007838 - 2.845359470
95 RY*(1)H3 s(96.40%)p0.04(3.60%) 0.000832509 - 0.726844369
96 RY*(2)H3 s(57.17%)p0.75(42.83%) 0.000122148 - 2.058812497
97 RY*(3)H3 s(0.00%)p1.00(100.00%) 0.000104816 - 1.970060180
98 RY*(4)H3 s(43.75%)p1.29(56.25%) 0.000057458 - 2.158286560
99 RY*(5)H3 s(2.70%)p36.08(97.30%) 0.000020188 - 2.740412745
100 RY*(1)H4 s(96.84%)p0.03(3.16%) 0.000979476 - 0.791722807
101 RY*(2)H4 s(46.16%)p1.17(53.84%) 0.000160652 - 2.008839743
102 RY*(3)H4 s(1.38%)p71.50(98.62%) 0.000113269 - 1.996509704
103 RY*(4)H4 s(53.76%)p0.86(46.24%) 0.000063909 - 2.127248623
104 RY*(5)H4 s(1.89%)p51.80(98.11%) 0.000034155 - 2.774371509
105 RY*(1)H5 s(96.84%)p0.03(3.16%) 0.000979476 - 0.791722807
106 RY*(2)H5 s(46.16%)p1.17(53.84%) 0.000160652 - 2.008839743
107 RY*(3)H5 s(1.38%)p71.50(98.62%) 0.000113269 - 1.996509704
108 RY*(4)H5 s(53.76%)p0.86(46.24%) 0.000063909 - 2.127248623
109 RY*(5)H5 s(1.89%)p51.80(98.11%) 0.000034155 - 2.774371510
110 RY*(1)C6 s(1.32%)p68.49(90.66%)d6.06(8.02%) 0.007301081 - 1.266770124
111 RY*(2)C6 s(6.10%)p14.02(85.58%)d1.36(8.32%) 0.003197195 - 0.797909082
112 RY*(3)C6 s(0.00%)p1.00(91.47%)d0.09(8.53%) 0.002974157 - 1.154653446
113 RY*(4)C6 s(48.92%)p0.42(20.79%)d0.62(30.29%) 0.001358144 - 1.511870519
114 RY*(5)C6 s(0.00%)p1.00(42.26%)d1.37(57.74%) 0.001253033 - 2.461040221
115 RY*(6)C6 s(17.87%)p0.21(3.73%)d4.39(78.40%) 0.000662440 - 2.025744640
116 RY*(7)C6 s(1.54%)p1.12(1.72%)d62.96(96.74%) 0.000438537 - 3.071599793
117 RY*(8)C6 s(31.22%)p0.69(21.57%)d1.51(47.21%) 0.000356347 - 1.355845592
118 RY*(9)C6 s(31.36%)p0.99(30.96%)d1.20(37.68%) 0.000124671 - 2.044401518
119 RY*(10)C6 s(11.70%)p1.82(21.24%)d5.73(67.05%) 0.000114148 - 3.213427554
120 RY*(11)C6 s(0.00%)p1.00(5.88%)d16.01(94.12%) 0.000082133 - 2.205858957
121 RY*(12)C6 s(1.05%)p74.29(77.83%)d20.17(21.13%) 0.000058191 - 3.301378514
122 RY*(13)C6 s(0.00%)p1.00(69.53%)d0.44(30.47%) 0.000056013 - 2.162726113
123 RY*(14)C6 s(15.43%)p1.78(27.41%)d3.70(57.16%) 0.000061608 - 2.207620612
124 RY*(15)C6 s(29.71%)p0.90(26.67%)d1.47(43.62%) 0.000039320 - 1.624585657
125 RY*(16)C6 s(6.39%)p7.79(49.79%)d6.85(43.82%) 0.000025343 - 2.479904979
126 RY*(17)C6 s(0.00%)p1.00(61.91%)d0.62(38.09%) 0.000012897 - 2.349325800
127 RY*(18)C6 s(0.00%)p1.00(28.85%)d2.47(71.15%) 0.000018854 - 1.930522420
128 RY*(19)C6 s(90.84%)p0.04(3.20%)d0.07(5.96%) 0.000000280 - 18.470904179
129 RY*(20)C6 s(6.08%)p1.39(8.48%)d14.04(85.44%) 0.000001126 - 3.506750200
130 RY*(21)C6 s(0.22%)p99.99(32.07%)d99.99(67.71%) 0.000000540 - 2.470665001
131 RY*(22)C6 s(0.30%)p99.99(98.56%)d3.77(1.14%) 0.000000189 - 2.931724216
132 RY*(1)C7 s(0.04%)p99.99(90.84%)d99.99(9.12%) 0.006442985 - 1.326342452
133 RY*(2)C7 s(0.86%)p99.99(98.16%)d1.14(0.98%) 0.002281951 - 1.130458112
134 RY*(3)C7 s(2.26%)p35.95(81.42%)d7.21(16.32%) 0.001165540 - 0.497950874
135 RY*(4)C7 s(44.06%)p0.12(5.08%)d1.15(50.86%) 0.001001974 - 1.762307443
136 RY*(5)C7 s(11.84%)p4.01(47.51%)d3.43(40.65%) 0.000518278 - 1.537966047
137 RY*(6)C7 s(1.21%)p5.78(6.98%)d76.04(91.82%) 0.000401460 - 2.697614538
138 RY*(7)C7 s(21.30%)p1.23(26.15%)d2.47(52.54%) 0.000310163 - 1.726257436
139 RY*(8)C7 s(17.14%)p2.83(48.58%)d2.00(34.29%) 0.000178796 - 1.715163286
140 RY*(9)C7 s(44.74%)p0.51(22.65%)d0.73(32.61%) 0.000133228 - 1.221378092
141 RY*(10)C7 s(12.01%)p1.92(23.10%)d5.40(64.89%) 0.000066315 - 1.861448986
142 RY*(11)C7 s(5.69%)p7.35(41.83%)d9.22(52.48%) 0.000048578 - 2.156612778
143 RY*(12)C7 s(18.59%)p3.02(56.23%)d1.35(25.18%) 0.000039685 - 1.968753001
144 RY*(13)C7 s(2.88%)p8.62(24.79%)d25.13(72.33%) 0.000034606 - 3.426882197
145 RY*(14)C7 s(5.04%)p13.03(65.65%)d5.82(29.31%) 0.000014438 - 2.604608654
146 RY*(15)C7 s(10.41%)p3.93(40.89%)d4.68(48.69%) 0.000001923 - 1.865833069
147 RY*(16)C7 s(0.02%)p41.44(0.75%)d99.99(99.23%) 0.000000044 - 3.315593516
148 RY*(17)C7 s(0.02%)p99.99(96.88%)d99.99(3.10%) 0.000001679 - 2.846386901
149 RY*(18)C7 s(9.02%)p2.07(18.63%)d8.02(72.35%) 0.000005023 - 3.177239203
150 RY*(19)C7 s(1.68%)p29.66(49.92%)d28.75(48.39%) 0.000002790 - 1.564053527
151 RY*(20)C7 s(1.80%)p3.29(5.92%)d51.21(92.28%) 0.000001562 - 3.405441205
152 RY*(21)C7 s(89.10%)p0.11(9.96%)d0.01(0.94%) 0.000001863 - 19.644689545
153 RY*(22)C7 s(0.42%)p91.46(38.23%)d99.99(61.36%) 0.000001025 - 1.209107906
154 RY*(1)C8 s(0.40%)p99.99(89.68%)d24.77(9.91%) 0.006727408 - 1.255004230
155 RY*(2)C8 s(0.33%)p99.99(99.34%)d1.00(0.33%) 0.002218649 - 1.337210646
156 RY*(3)C8 s(0.66%)p99.99(80.29%)d28.81(19.05%) 0.000968060 - 0.460132260
157 RY*(4)C8 s(56.38%)p0.11(5.97%)d0.67(37.65%) 0.000779554 - 1.703999195
158 RY*(5)C8 s(1.51%)p26.30(39.61%)d39.10(58.88%) 0.000567902 - 1.713012428
159 RY*(6)C8 s(0.17%)p5.38(0.90%)d99.99(98.93%) 0.000395811 - 2.960682537
160 RY*(7)C8 s(52.78%)p0.22(11.40%)d0.68(35.82%) 0.000201649 - 2.160817255
161 RY*(8)C8 s(17.64%)p0.25(4.35%)d4.42(78.00%) 0.000113954 - 1.925559082
162 RY*(9)C8 s(17.35%)p2.19(37.95%)d2.58(44.69%) 0.000069061 - 1.984145714
163 RY*(10)C8 s(17.45%)p4.13(72.10%)d0.60(10.45%) 0.000058230 - 1.648766218
164 RY*(11)C8 s(1.96%)p20.28(39.76%)d29.72(58.28%) 0.000038356 - 2.792200586
165 RY*(12)C8 s(7.46%)p4.96(37.04%)d7.44(55.50%) 0.000021376 - 2.744029290
166 RY*(13)C8 s(3.61%)p11.86(42.77%)d14.87(53.63%) 0.000021706 - 1.627444279
167 RY*(14)C8 s(97.04%)p0.02(1.52%)d0.01(1.45%) 0.000001069 - 20.405948647
168 RY*(15)C8 s(0.11%)p99.99(11.53%)d99.99(88.36%) 0.000001708 - 1.740353678
169 RY*(16)C8 s(0.04%)p31.41(1.37%)d99.99(98.59%) 0.000000523 - 2.771244280
170 RY*(17)C8 s(0.00%)p1.00(80.37%)d0.24(19.62%) 0.000000681 - 0.536383987
171 RY*(18)C8 s(16.00%)p4.32(69.14%)d0.93(14.87%) 0.000002075 - 2.083289256
172 RY*(19)C8 s(0.01%)p1.00(92.01%)d0.09(7.99%) 0.000000670 - 2.705853497
173 RY*(20)C8 s(4.50%)p1.87(8.40%)d19.37(87.11%) 0.000001699 - 3.218014558
174 RY*(21)C8 s(1.60%)p26.82(42.79%)d34.85(55.61%) 0.000002995 - 1.747450640
175 RY*(22)C8 s(3.13%)p10.19(31.87%)d20.78(65.00%) 0.000005435 - 2.527810855
176 RY*(1)C9 s(1.38%)p64.84(89.44%)d6.65(9.18%) 0.006370692 - 1.290740271
177 RY*(2)C9 s(0.00%)p1.00(99.51%)d0.00(0.49%) 0.002173797 - 1.361044224
178 RY*(3)C9 s(0.27%)p99.99(81.82%)d66.83(17.91%) 0.001107245 - 0.442468748
179 RY*(4)C9 s(45.62%)p0.06(2.86%)d1.13(51.52%) 0.000733985 - 1.797261285
180 RY*(5)C9 s(0.00%)p1.00(54.29%)d0.84(45.71%) 0.000688245 - 1.363689054
181 RY*(6)C9 s(0.00%)p1.00(0.26%)d99.99(99.74%) 0.000360737 - 3.063177688
182 RY*(7)C9 s(63.25%)p0.15(9.30%)d0.43(27.45%) 0.000184633 - 1.887040157
183 RY*(8)C9 s(32.42%)p0.07(2.28%)d2.01(65.30%) 0.000127570 - 1.466340578
184 RY*(9)C9 s(0.00%)p1.00(75.34%)d0.33(24.66%) 0.000070066 - 2.436203694
185 RY*(10)C9 s(15.23%)p4.26(64.89%)d1.30(19.87%) 0.000052516 - 2.758639251
186 RY*(11)C9 s(19.26%)p1.85(35.56%)d2.35(45.18%) 0.000020385 - 2.745191316
187 RY*(12)C9 s(0.00%)p1.00(13.38%)d6.47(86.62%) 0.000024330 - 2.887244154
188 RY*(13)C9 s(0.02%)p99.99(15.69%)d99.99(84.29%) 0.000001320 - 1.310528014
189 RY*(14)C9 s(0.01%)p1.00(2.08%)d47.08(97.91%) 0.000000445 - 2.934353850
190 RY*(15)C9 s(0.01%)p99.99(99.98%)d0.54(0.01%) 0.000000823 - 0.413594513
191 RY*(16)C9 s(0.00%)p1.00(0.19%)d99.99(99.81%) 0.000001566 - 1.429895810
192 RY*(17)C9 s(7.29%)p10.42(76.01%)d2.29(16.70%) 0.000001046 - 2.537068292
193 RY*(18)C9 s(0.01%)p1.00(99.76%)d0.00(0.24%) 0.000000047 - 2.794850160
194 RY*(19)C9 s(86.93%)p0.14(12.46%)d0.01(0.61%) 0.000000773 - 18.661303246
195 RY*(20)C9 s(8.69%)p0.38(3.29%)d10.13(88.03%) 0.000003408 - 3.317343121
196 RY*(21)C9 s(0.00%)p1.00(57.30%)d0.75(42.70%) 0.000001492 - 2.185025551
197 RY*(22)C9 s(19.73%)p0.23(4.49%)d3.84(75.78%) 0.000000843 - 2.957550223
198 RY*(1)C10 s(0.40%)p99.99(89.68%)d24.76(9.91%) 0.006727378 - 1.255008584
199 RY*(2)C10 s(0.33%)p99.99(99.35%)d1.00(0.33%) 0.002218564 - 1.337279830
200 RY*(3)C10 s(0.62%)p99.99(80.57%)d30.47(18.81%) 0.000964881 - 0.448402239
201 RY*(4)C10 s(56.44%)p0.11(5.99%)d0.67(37.58%) 0.000779575 - 1.704227233
202 RY*(5)C10 s(1.51%)p26.27(39.61%)d39.05(58.88%) 0.000567904 - 1.713078797
203 RY*(6)C10 s(0.16%)p3.55(0.57%)d99.99(99.26%) 0.000399110 - 2.969813481
204 RY*(7)C10 s(52.78%)p0.22(11.40%)d0.68(35.82%) 0.000201630 - 2.160812474
205 RY*(8)C10 s(17.64%)p0.25(4.35%)d4.42(78.01%) 0.000113953 - 1.925567665
206 RY*(9)C10 s(26.66%)p2.06(54.89%)d0.69(18.45%) 0.000059157 - 1.430922104
207 RY*(10)C10 s(8.14%)p6.78(55.19%)d4.50(36.66%) 0.000068119 - 2.202559017
208 RY*(11)C10 s(1.96%)p20.27(39.76%)d29.71(58.28%) 0.000038356 - 2.792247473
209 RY*(12)C10 s(7.45%)p4.97(37.03%)d7.45(55.52%) 0.000021381 - 2.744025405
210 RY*(13)C10 s(3.62%)p11.83(42.79%)d14.82(53.59%) 0.000021699 - 1.627731770
211 RY*(14)C10 s(97.04%)p0.02(1.52%)d0.01(1.45%) 0.000001070 - 20.405712222
212 RY*(15)C10 s(0.11%)p99.99(11.62%)d99.99(88.26%) 0.000001692 - 1.754246140
213 RY*(16)C10 s(0.04%)p36.37(1.54%)d99.99(98.42%) 0.000000516 - 2.750917511
214 RY*(17)C10 s(0.00%)p1.00(80.11%)d0.25(19.88%) 0.000000703 - 0.541723505
215 RY*(18)C10 s(16.00%)p4.32(69.13%)d0.93(14.87%) 0.000002074 - 2.083556227
216 RY*(19)C10 s(0.01%)p1.00(92.00%)d0.09(8.00%) 0.000000669 - 2.705716363
217 RY*(20)C10 s(4.50%)p1.87(8.40%)d19.38(87.11%) 0.000001698 - 3.218237009
218 RY*(21)C10 s(1.59%)p26.82(42.77%)d34.88(55.63%) 0.000002996 - 1.748138298
219 RY*(22)C10 s(3.13%)p10.20(31.90%)d20.77(64.97%) 0.000005434 - 2.529458474
220 RY*(1)C11 s(0.04%)p99.99(90.85%)d99.99(9.12%) 0.006442706 - 1.326298832
221 RY*(2)C11 s(0.88%)p99.99(98.17%)d1.09(0.96%) 0.002281150 - 1.130505242
222 RY*(3)C11 s(2.57%)p31.42(80.64%)d6.54(16.79%) 0.001194537 - 0.521890947
223 RY*(4)C11 s(43.66%)p0.11(4.96%)d1.18(51.38%) 0.001002388 - 1.765913202
224 RY*(5)C11 s(11.75%)p3.95(46.38%)d3.56(41.87%) 0.000521249 - 1.563340379
225 RY*(6)C11 s(0.76%)p9.59(7.25%)d99.99(91.99%) 0.000388266 - 2.645771868
226 RY*(7)C11 s(21.86%)p1.27(27.86%)d2.30(50.28%) 0.000312836 - 1.704471477
227 RY*(8)C11 s(17.24%)p2.80(48.33%)d2.00(34.44%) 0.000178720 - 1.714116378
228 RY*(9)C11 s(44.71%)p0.51(22.60%)d0.73(32.69%) 0.000133247 - 1.222956523
229 RY*(10)C11 s(12.05%)p1.92(23.14%)d5.38(64.81%) 0.000066349 - 1.859521269
230 RY*(11)C11 s(1.83%)p23.41(42.74%)d30.37(55.44%) 0.000045234 - 1.257780702
231 RY*(12)C11 s(4.56%)p6.82(31.09%)d14.11(64.35%) 0.000037469 - 3.977780866
232 RY*(13)C11 s(20.74%)p2.38(49.31%)d1.44(29.95%) 0.000040042 - 2.337619238
233 RY*(14)C11 s(5.57%)p6.31(35.17%)d10.64(59.26%) 0.000011283 - 3.213700817
234 RY*(15)C11 s(7.07%)p4.80(33.94%)d8.34(58.99%) 0.000001864 - 1.660473728
235 RY*(16)C11 s(1.56%)p3.57(5.57%)d59.51(92.87%) 0.000000220 - 3.184109980
236 RY*(17)C11 s(0.00%)p1.00(97.23%)d0.03(2.77%) 0.000001722 - 2.843662711
237 RY*(18)C11 s(6.67%)p5.64(37.60%)d8.36(55.73%) 0.000005473 - 3.140594215
238 RY*(19)C11 s(3.38%)p13.93(47.08%)d14.66(49.54%) 0.000004179 - 1.791022087
239 RY*(20)C11 s(4.60%)p4.28(19.71%)d16.45(75.69%) 0.000002562 - 3.022887455
240 RY*(21)C11 s(88.40%)p0.12(10.62%)d0.01(0.99%) 0.000001996 - 19.495575774
241 RY*(22)C11 s(0.26%)p99.99(39.94%)d99.99(59.81%) 0.000001049 - 1.282033451
242 RY*(1)H12 s(99.69%)p0.00(0.31%) 0.000791503 - 1.301489418
243 RY*(2)H12 s(4.94%)p19.23(95.06%) 0.000201005 - 1.954403512
244 RY*(3)H12 s(78.67%)p0.27(21.33%) 0.000153174 - 2.149776101
245 RY*(4)H12 s(4.09%)p23.44(95.91%) 0.000046328 - 2.594531476
246 RY*(5)H12 s(12.65%)p6.91(87.35%) 0.000046350 - 2.563654306
247 RY*(1)H13 s(99.04%)p0.01(0.96%) 0.000602871 - 1.121536104
248 RY*(2)H13 s(0.16%)p99.99(99.84%) 0.000202639 - 1.922368372
249 RY*(3)H13 s(91.73%)p0.09(8.27%) 0.000161135 - 2.164606230
250 RY*(4)H13 s(1.18%)p83.56(98.82%) 0.000049815 - 2.594458889
251 RY*(5)H13 s(7.93%)p11.61(92.07%) 0.000043899 - 2.632744309
252 RY*(1)H14 s(97.78%)p0.02(2.22%) 0.000468523 - 1.166202961
253 RY*(2)H14 s(0.06%)p99.99(99.94%) 0.000206819 - 1.922587405
254 RY*(3)H14 s(94.86%)p0.05(5.14%) 0.000157998 - 2.140177595
255 RY*(4)H14 s(0.00%)p1.00(100.00%) 0.000049034 - 2.551212972
256 RY*(5)H14 s(7.34%)p12.61(92.66%) 0.000032089 - 2.651347266
257 RY*(1)H15 s(99.04%)p0.01(0.96%) 0.000602871 - 1.121536105
258 RY*(2)H15 s(0.16%)p99.99(99.84%) 0.000202639 - 1.922368372
259 RY*(3)H15 s(91.73%)p0.09(8.27%) 0.000161135 - 2.164606231
260 RY*(4)H15 s(1.18%)p83.56(98.82%) 0.000049815 - 2.594458889
261 RY*(5)H15 s(7.93%)p11.61(92.07%) 0.000043899 - 2.632744308
262 RY*(1)H16 s(99.69%)p0.00(0.31%) 0.000791503 - 1.301489418
263 RY*(2)H16 s(4.94%)p19.23(95.06%) 0.000201005 - 1.954403512
264 RY*(3)H16 s(78.67%)p0.27(21.33%) 0.000153174 - 2.149776103
265 RY*(4)H16 s(4.09%)p23.44(95.91%) 0.000046328 - 2.594531475
266 RY*(5)H16 s(12.65%)p6.91(87.35%) 0.000046350 - 2.563654304
267 RY*(1)H17 s(97.87%)p0.02(2.13%) 0.001233300 - 0.805371654
268 RY*(2)H17 s(52.96%)p0.89(47.04%) 0.000126631 - 2.064760644
269 RY*(3)H17 s(0.58%)p99.99(99.42%) 0.000132383 - 2.241278865
270 RY*(4)H17 s(47.41%)p1.11(52.59%) 0.000069546 - 2.289016103
271 RY*(5)H17 s(1.21%)p81.68(98.79%) 0.000035233 - 2.770766290
272 RY*(1)H18 s(97.87%)p0.02(2.13%) 0.001233300 - 0.805371654
273 RY*(2)H18 s(52.96%)p0.89(47.04%) 0.000126631 - 2.064760644
274 RY*(3)H18 s(0.58%)p99.99(99.42%) 0.000132383 - 2.241278865
275 RY*(4)H18 s(47.41%)p1.11(52.59%) 0.000069546 - 2.289016103
276 RY*(5)H18 s(1.21%)p81.68(98.79%) 0.000035233 - 2.770766290

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 2139, 2140 1.979550031 - -0.598402217
2 BD(1)C1-C6 2141, 2142 1.977050044 - -0.617267699
3 BD(1)C1-H17 2143, 2144 1.976547006 - -0.486907122
4 BD(1)C1-H18 2145, 2146 1.976547006 - -0.486907122
5 BD(1)C2-H3 2147, 2148 1.988070191 - -0.495265236
6 BD(1)C2-H4 2149, 2150 1.989041868 - -0.495366642
7 BD(1)C2-H5 2151, 2152 1.989041868 - -0.495366642
8 BD(1)C6-C7 2153, 2154 1.972807449 - -0.688042405
9 BD(1)C6-C11 2155, 2156 1.972810092 - -0.688042169
10 BD(2)C6-C11 2157, 2158 1.647130096 - -0.243606045
11 BD(1)C7-C8 2159, 2160 1.977983339 - -0.692756834
12 BD(2)C7-C8 2161, 2162 1.670853504 - -0.247027713
13 BD(1)C7-H16 2163, 2164 1.978537348 - -0.509452498
14 BD(1)C8-C9 2165, 2166 1.978615734 - -0.693102775
15 BD(1)C8-H15 2167, 2168 1.979470787 - -0.511546131
16 BD(1)C9-C10 2169, 2170 1.978616207 - -0.693101484
17 BD(2)C9-C10 2171, 2172 1.666917551 - -0.246976870
18 BD(1)C9-H14 2173, 2174 1.979476781 - -0.511874704
19 BD(1)C10-C11 2175, 2176 1.977983183 - -0.692756844
20 BD(1)C10-H13 2177, 2178 1.979470631 - -0.511546071
21 BD(1)C11-H12 2179, 2180 1.978533732 - -0.509450693
22 CR(1)C1 2181 1.999242281 - -10.030785742
23 CR(1)C2 2182 1.999353397 - -10.022180766
24 CR(1)C6 2183 1.999014451 - -10.031638765
25 CR(1)C7 2184 1.999031108 - -10.020957607
26 CR(1)C8 2185 1.999151866 - -10.025927246
27 CR(1)C9 2186 1.999147086 - -10.024465250
28 CR(1)C10 2187 1.999151872 - -10.025927255
29 CR(1)C11 2188 1.999031109 - -10.020957602
30 RY*(1)C1 2189 0.005693447 - 0.803117566
31 RY*(2)C1 2190 0.001603574 - 1.110654491
32 RY*(3)C1 2191 0.000735550 - 1.229505296
33 RY*(4)C1 2192 0.000465485 - 1.279577819
34 RY*(5)C1 2193 0.000365906 - 1.978783578
35 RY*(6)C1 2194 0.000339985 - 1.697040359
36 RY*(7)C1 2195 0.000214250 - 1.175104102
37 RY*(8)C1 2196 0.000157541 - 1.918259022
38 RY*(9)C1 2197 0.000149448 - 1.503052642
39 RY*(10)C1 2198 0.000067266 - 1.485538300
40 RY*(11)C1 2199 0.000072854 - 2.026602200
41 RY*(12)C1 2200 0.000001898 - 3.537073363
42 RY*(13)C1 2201 0.000001166 - 22.816200618
43 RY*(14)C1 2202 0.000003212 - 2.659769089
44 RY*(15)C1 2203 0.000008376 - 1.598275184
45 RY*(16)C1 2204 0.000006162 - 2.099509954
46 RY*(17)C1 2205 0.000003540 - 1.176023391
47 RY*(18)C1 2206 0.000007204 - 3.427916469
48 RY*(19)C1 2207 0.000001564 - 0.645204781
49 RY*(20)C1 2208 0.000007385 - 2.810482511
50 RY*(21)C1 2209 0.000002487 - 1.949186530
51 RY*(22)C1 2210 0.000003799 - 3.266785565
52 RY*(1)C2 2211 0.001878591 - 0.805504832
53 RY*(2)C2 2212 0.000754471 - 1.027192723
54 RY*(3)C2 2213 0.000469266 - 1.322239665
55 RY*(4)C2 2214 0.000303141 - 1.052147341
56 RY*(5)C2 2215 0.000096265 - 0.648605976
57 RY*(6)C2 2216 0.000099973 - 1.174575277
58 RY*(7)C2 2217 0.000085975 - 0.495451545
59 RY*(8)C2 2218 0.000021471 - 1.105671024
60 RY*(9)C2 2219 0.000000538 - 3.205362708
61 RY*(10)C2 2220 0.000003847 - 0.774105782
62 RY*(11)C2 2221 0.000002701 - 1.875497721
63 RY*(12)C2 2222 0.000001085 - 3.208130762
64 RY*(13)C2 2223 0.000006910 - 1.567365768
65 RY*(14)C2 2224 0.000001851 - 2.826978447
66 RY*(15)C2 2225 0.000001514 - 1.462041534
67 RY*(16)C2 2226 0.000000195 - 2.591885422
68 RY*(17)C2 2227 0.000000430 - 3.350812515
69 RY*(18)C2 2228 0.000000072 - 23.280396910
70 RY*(19)C2 2229 0.000008798 - 0.690607824
71 RY*(20)C2 2230 0.000001508 - 3.192283624
72 RY*(21)C2 2231 0.000008346 - 1.810601884
73 RY*(22)C2 2232 0.000007838 - 2.845359470
74 RY*(1)H3 2233 0.000832509 - 0.726844369
75 RY*(2)H3 2234 0.000122148 - 2.058812497
76 RY*(3)H3 2235 0.000104816 - 1.970060180
77 RY*(4)H3 2236 0.000057458 - 2.158286560
78 RY*(5)H3 2237 0.000020188 - 2.740412745
79 RY*(1)H4 2238 0.000979476 - 0.791722807
80 RY*(2)H4 2239 0.000160652 - 2.008839743
81 RY*(3)H4 2240 0.000113269 - 1.996509704
82 RY*(4)H4 2241 0.000063909 - 2.127248623
83 RY*(5)H4 2242 0.000034155 - 2.774371509
84 RY*(1)H5 2243 0.000979476 - 0.791722807
85 RY*(2)H5 2244 0.000160652 - 2.008839743
86 RY*(3)H5 2245 0.000113269 - 1.996509704
87 RY*(4)H5 2246 0.000063909 - 2.127248623
88 RY*(5)H5 2247 0.000034155 - 2.774371510
89 RY*(1)C6 2248 0.007301081 - 1.266770124
90 RY*(2)C6 2249 0.003197195 - 0.797909082
91 RY*(3)C6 2250 0.002974157 - 1.154653446
92 RY*(4)C6 2251 0.001358144 - 1.511870519
93 RY*(5)C6 2252 0.001253033 - 2.461040221
94 RY*(6)C6 2253 0.000662440 - 2.025744640
95 RY*(7)C6 2254 0.000438537 - 3.071599793
96 RY*(8)C6 2255 0.000356347 - 1.355845592
97 RY*(9)C6 2256 0.000124671 - 2.044401518
98 RY*(10)C6 2257 0.000114148 - 3.213427554
99 RY*(11)C6 2258 0.000082133 - 2.205858957
100 RY*(12)C6 2259 0.000058191 - 3.301378514
101 RY*(13)C6 2260 0.000056013 - 2.162726113
102 RY*(14)C6 2261 0.000061608 - 2.207620612
103 RY*(15)C6 2262 0.000039320 - 1.624585657
104 RY*(16)C6 2263 0.000025343 - 2.479904979
105 RY*(17)C6 2264 0.000012897 - 2.349325800
106 RY*(18)C6 2265 0.000018854 - 1.930522420
107 RY*(19)C6 2266 0.000000280 - 18.470904179
108 RY*(20)C6 2267 0.000001126 - 3.506750200
109 RY*(21)C6 2268 0.000000540 - 2.470665001
110 RY*(22)C6 2269 0.000000189 - 2.931724216
111 RY*(1)C7 2270 0.006442985 - 1.326342452
112 RY*(2)C7 2271 0.002281951 - 1.130458112
113 RY*(3)C7 2272 0.001165540 - 0.497950874
114 RY*(4)C7 2273 0.001001974 - 1.762307443
115 RY*(5)C7 2274 0.000518278 - 1.537966047
116 RY*(6)C7 2275 0.000401460 - 2.697614538
117 RY*(7)C7 2276 0.000310163 - 1.726257436
118 RY*(8)C7 2277 0.000178796 - 1.715163286
119 RY*(9)C7 2278 0.000133228 - 1.221378092
120 RY*(10)C7 2279 0.000066315 - 1.861448986
121 RY*(11)C7 2280 0.000048578 - 2.156612778
122 RY*(12)C7 2281 0.000039685 - 1.968753001
123 RY*(13)C7 2282 0.000034606 - 3.426882197
124 RY*(14)C7 2283 0.000014438 - 2.604608654
125 RY*(15)C7 2284 0.000001923 - 1.865833069
126 RY*(16)C7 2285 0.000000044 - 3.315593516
127 RY*(17)C7 2286 0.000001679 - 2.846386901
128 RY*(18)C7 2287 0.000005023 - 3.177239203
129 RY*(19)C7 2288 0.000002790 - 1.564053527
130 RY*(20)C7 2289 0.000001562 - 3.405441205
131 RY*(21)C7 2290 0.000001863 - 19.644689545
132 RY*(22)C7 2291 0.000001025 - 1.209107906
133 RY*(1)C8 2292 0.006727408 - 1.255004230
134 RY*(2)C8 2293 0.002218649 - 1.337210646
135 RY*(3)C8 2294 0.000968060 - 0.460132260
136 RY*(4)C8 2295 0.000779554 - 1.703999195
137 RY*(5)C8 2296 0.000567902 - 1.713012428
138 RY*(6)C8 2297 0.000395811 - 2.960682537
139 RY*(7)C8 2298 0.000201649 - 2.160817255
140 RY*(8)C8 2299 0.000113954 - 1.925559082
141 RY*(9)C8 2300 0.000069061 - 1.984145714
142 RY*(10)C8 2301 0.000058230 - 1.648766218
143 RY*(11)C8 2302 0.000038356 - 2.792200586
144 RY*(12)C8 2303 0.000021376 - 2.744029290
145 RY*(13)C8 2304 0.000021706 - 1.627444279
146 RY*(14)C8 2305 0.000001069 - 20.405948647
147 RY*(15)C8 2306 0.000001708 - 1.740353678
148 RY*(16)C8 2307 0.000000523 - 2.771244280
149 RY*(17)C8 2308 0.000000681 - 0.536383987
150 RY*(18)C8 2309 0.000002075 - 2.083289256
151 RY*(19)C8 2310 0.000000670 - 2.705853497
152 RY*(20)C8 2311 0.000001699 - 3.218014558
153 RY*(21)C8 2312 0.000002995 - 1.747450640
154 RY*(22)C8 2313 0.000005435 - 2.527810855
155 RY*(1)C9 2314 0.006370692 - 1.290740271
156 RY*(2)C9 2315 0.002173797 - 1.361044224
157 RY*(3)C9 2316 0.001107245 - 0.442468748
158 RY*(4)C9 2317 0.000733985 - 1.797261285
159 RY*(5)C9 2318 0.000688245 - 1.363689054
160 RY*(6)C9 2319 0.000360737 - 3.063177688
161 RY*(7)C9 2320 0.000184633 - 1.887040157
162 RY*(8)C9 2321 0.000127570 - 1.466340578
163 RY*(9)C9 2322 0.000070066 - 2.436203694
164 RY*(10)C9 2323 0.000052516 - 2.758639251
165 RY*(11)C9 2324 0.000020385 - 2.745191316
166 RY*(12)C9 2325 0.000024330 - 2.887244154
167 RY*(13)C9 2326 0.000001320 - 1.310528014
168 RY*(14)C9 2327 0.000000445 - 2.934353850
169 RY*(15)C9 2328 0.000000823 - 0.413594513
170 RY*(16)C9 2329 0.000001566 - 1.429895810
171 RY*(17)C9 2330 0.000001046 - 2.537068292
172 RY*(18)C9 2331 0.000000047 - 2.794850160
173 RY*(19)C9 2332 0.000000773 - 18.661303246
174 RY*(20)C9 2333 0.000003408 - 3.317343121
175 RY*(21)C9 2334 0.000001492 - 2.185025551
176 RY*(22)C9 2335 0.000000843 - 2.957550223
177 RY*(1)C10 2336 0.006727378 - 1.255008584
178 RY*(2)C10 2337 0.002218564 - 1.337279830
179 RY*(3)C10 2338 0.000964881 - 0.448402239
180 RY*(4)C10 2339 0.000779575 - 1.704227233
181 RY*(5)C10 2340 0.000567904 - 1.713078797
182 RY*(6)C10 2341 0.000399110 - 2.969813481
183 RY*(7)C10 2342 0.000201630 - 2.160812474
184 RY*(8)C10 2343 0.000113953 - 1.925567665
185 RY*(9)C10 2344 0.000059157 - 1.430922104
186 RY*(10)C10 2345 0.000068119 - 2.202559017
187 RY*(11)C10 2346 0.000038356 - 2.792247473
188 RY*(12)C10 2347 0.000021381 - 2.744025405
189 RY*(13)C10 2348 0.000021699 - 1.627731770
190 RY*(14)C10 2349 0.000001070 - 20.405712222
191 RY*(15)C10 2350 0.000001692 - 1.754246140
192 RY*(16)C10 2351 0.000000516 - 2.750917511
193 RY*(17)C10 2352 0.000000703 - 0.541723505
194 RY*(18)C10 2353 0.000002074 - 2.083556227
195 RY*(19)C10 2354 0.000000669 - 2.705716363
196 RY*(20)C10 2355 0.000001698 - 3.218237009
197 RY*(21)C10 2356 0.000002996 - 1.748138298
198 RY*(22)C10 2357 0.000005434 - 2.529458474
199 RY*(1)C11 2358 0.006442706 - 1.326298832
200 RY*(2)C11 2359 0.002281150 - 1.130505242
201 RY*(3)C11 2360 0.001194537 - 0.521890947
202 RY*(4)C11 2361 0.001002388 - 1.765913202
203 RY*(5)C11 2362 0.000521249 - 1.563340379
204 RY*(6)C11 2363 0.000388266 - 2.645771868
205 RY*(7)C11 2364 0.000312836 - 1.704471477
206 RY*(8)C11 2365 0.000178720 - 1.714116378
207 RY*(9)C11 2366 0.000133247 - 1.222956523
208 RY*(10)C11 2367 0.000066349 - 1.859521269
209 RY*(11)C11 2368 0.000045234 - 1.257780702
210 RY*(12)C11 2369 0.000037469 - 3.977780866
211 RY*(13)C11 2370 0.000040042 - 2.337619238
212 RY*(14)C11 2371 0.000011283 - 3.213700817
213 RY*(15)C11 2372 0.000001864 - 1.660473728
214 RY*(16)C11 2373 0.000000220 - 3.184109980
215 RY*(17)C11 2374 0.000001722 - 2.843662711
216 RY*(18)C11 2375 0.000005473 - 3.140594215
217 RY*(19)C11 2376 0.000004179 - 1.791022087
218 RY*(20)C11 2377 0.000002562 - 3.022887455
219 RY*(21)C11 2378 0.000001996 - 19.495575774
220 RY*(22)C11 2379 0.000001049 - 1.282033451
221 RY*(1)H12 2380 0.000791503 - 1.301489418
222 RY*(2)H12 2381 0.000201005 - 1.954403512
223 RY*(3)H12 2382 0.000153174 - 2.149776101
224 RY*(4)H12 2383 0.000046328 - 2.594531476
225 RY*(5)H12 2384 0.000046350 - 2.563654306
226 RY*(1)H13 2385 0.000602871 - 1.121536104
227 RY*(2)H13 2386 0.000202639 - 1.922368372
228 RY*(3)H13 2387 0.000161135 - 2.164606230
229 RY*(4)H13 2388 0.000049815 - 2.594458889
230 RY*(5)H13 2389 0.000043899 - 2.632744309
231 RY*(1)H14 2390 0.000468523 - 1.166202961
232 RY*(2)H14 2391 0.000206819 - 1.922587405
233 RY*(3)H14 2392 0.000157998 - 2.140177595
234 RY*(4)H14 2393 0.000049034 - 2.551212972
235 RY*(5)H14 2394 0.000032089 - 2.651347266
236 RY*(1)H15 2395 0.000602871 - 1.121536105
237 RY*(2)H15 2396 0.000202639 - 1.922368372
238 RY*(3)H15 2397 0.000161135 - 2.164606231
239 RY*(4)H15 2398 0.000049815 - 2.594458889
240 RY*(5)H15 2399 0.000043899 - 2.632744308
241 RY*(1)H16 2400 0.000791503 - 1.301489418
242 RY*(2)H16 2401 0.000201005 - 1.954403512
243 RY*(3)H16 2402 0.000153174 - 2.149776103
244 RY*(4)H16 2403 0.000046328 - 2.594531475
245 RY*(5)H16 2404 0.000046350 - 2.563654304
246 RY*(1)H17 2405 0.001233300 - 0.805371654
247 RY*(2)H17 2406 0.000126631 - 2.064760644
248 RY*(3)H17 2407 0.000132383 - 2.241278865
249 RY*(4)H17 2408 0.000069546 - 2.289016103
250 RY*(5)H17 2409 0.000035233 - 2.770766290
251 RY*(1)H18 2410 0.001233300 - 0.805371654
252 RY*(2)H18 2411 0.000126631 - 2.064760644
253 RY*(3)H18 2412 0.000132383 - 2.241278865
254 RY*(4)H18 2413 0.000069546 - 2.289016103
255 RY*(5)H18 2414 0.000035233 - 2.770766290
256 BD*(1)C1-C2 0.010341607 - 0.375997232
257 BD*(1)C1-C6 0.022859684 - 0.426068828
258 BD*(1)C1-H17 0.014241236 - 0.395810651
259 BD*(1)C1-H18 0.014241236 - 0.395810651
260 BD*(1)C2-H3 0.006128752 - 0.402209356
261 BD*(1)C2-H4 0.008211500 - 0.402829844
262 BD*(1)C2-H5 0.008211500 - 0.402829844
263 BD*(1)C6-C7 0.024623997 - 0.576873951
264 BD*(1)C6-C11 0.024626425 - 0.576872174
265 BD*(2)C6-C11 0.343381649 - 0.041190212
266 BD*(1)C7-C8 0.015631647 - 0.578178878
267 BD*(2)C7-C8 0.333561991 - 0.034870140
268 BD*(1)C7-H16 0.015085553 - 0.435501822
269 BD*(1)C8-C9 0.016390333 - 0.577603126
270 BD*(1)C8-H15 0.014028963 - 0.437101143
271 BD*(1)C9-C10 0.016391346 - 0.577601054
272 BD*(2)C9-C10 0.338970316 - 0.034099348
273 BD*(1)C9-H14 0.014147306 - 0.439167940
274 BD*(1)C10-C11 0.015631521 - 0.578179008
275 BD*(1)C10-H13 0.014029498 - 0.437100764
276 BD*(1)C11-H12 0.015085521 - 0.435499797

Quote

SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE.