WebMO Job Summary

262281: C7H6O2 benzoic acid, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C7H6O2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -420.958915125 Hartree
Dipole Moment 2.1343 Debye
Server class (263226)
CPU time 305.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.8943754 0.12990238067
b 1.2274725 0.04094407538
c 0.9333035 0.03113165375

Partial Charges

Atom Symbol Charge
1 C -0.134268  
2 C -0.056388  
3 C -0.131028  
4 C -0.248584  
5 C 0.510636  
6 C -0.350461  
7 H 0.125503  
8 C 0.530195  
9 O -0.436784  
10 H 0.310171  
11 O -0.507788  
12 H 0.115770  
13 H 0.090225  
14 H 0.091373  
15 H 0.091427  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.179
2 - 2 - -19.1199
3 - 2 - -10.31417
4 - 2 - -10.20099
5 - 2 - -10.19413
6 - 2 - -10.1937
7 - 2 - -10.19145
8 - 2 - -10.19009
9 - 2 - -10.18957
10 - 2 - -1.11911
11 - 2 - -1.02862
12 - 2 - -0.87951
13 - 2 - -0.78392
14 - 2 - -0.76722
15 - 2 - -0.67511
16 - 2 - -0.62802
17 - 2 - -0.60011
18 - 2 - -0.54775
19 - 2 - -0.506
20 - 2 - -0.48839
21 - 2 - -0.46906
22 - 2 - -0.46303
23 - 2 - -0.45648
24 - 2 - -0.44179
25 - 2 - -0.41539
26 - 2 - -0.3854
27 - 2 - -0.37638
28 - 2 - -0.36272
29 - 2 - -0.33623
30 - 2 - -0.29351
31 - 2 - -0.27644
32 - 2 - -0.27391
33 - 0 - -0.06558
34 - 0 - -0.02871
35 - 0 - -0.00442
36 - 0 - 0.00691
37 - 0 - 0.02136
38 - 0 - 0.0331
39 - 0 - 0.03577
40 - 0 - 0.04656
41 - 0 - 0.04781
42 - 0 - 0.0521
43 - 0 - 0.06934
44 - 0 - 0.0778
45 - 0 - 0.078
46 - 0 - 0.08538
47 - 0 - 0.0953
48 - 0 - 0.12111
49 - 0 - 0.12318
50 - 0 - 0.1347
51 - 0 - 0.13579
52 - 0 - 0.138
53 - 0 - 0.13809
54 - 0 - 0.15011
55 - 0 - 0.15554
56 - 0 - 0.16325
57 - 0 - 0.17383
58 - 0 - 0.17801
59 - 0 - 0.18723
60 - 0 - 0.193
61 - 0 - 0.19607
62 - 0 - 0.19648
63 - 0 - 0.20755
64 - 0 - 0.21894
65 - 0 - 0.22163
66 - 0 - 0.22472
67 - 0 - 0.2339
68 - 0 - 0.23511
69 - 0 - 0.2443
70 - 0 - 0.24965
71 - 0 - 0.25559
72 - 0 - 0.26483
73 - 0 - 0.27404
74 - 0 - 0.285
75 - 0 - 0.28571
76 - 0 - 0.30291
77 - 0 - 0.30586
78 - 0 - 0.31311
79 - 0 - 0.32293
80 - 0 - 0.34269
81 - 0 - 0.3571
82 - 0 - 0.3899
83 - 0 - 0.42202
84 - 0 - 0.43677
85 - 0 - 0.45014
86 - 0 - 0.45156
87 - 0 - 0.47342
88 - 0 - 0.4878
89 - 0 - 0.49939
90 - 0 - 0.50842
91 - 0 - 0.51962
92 - 0 - 0.52169
93 - 0 - 0.52376
94 - 0 - 0.53083
95 - 0 - 0.5555
96 - 0 - 0.55677
97 - 0 - 0.58394
98 - 0 - 0.58424
99 - 0 - 0.59718
100 - 0 - 0.61463
101 - 0 - 0.61724
102 - 0 - 0.62274
103 - 0 - 0.63447
104 - 0 - 0.63482
105 - 0 - 0.63933
106 - 0 - 0.6747
107 - 0 - 0.67793
108 - 0 - 0.6897
109 - 0 - 0.70115
110 - 0 - 0.72006
111 - 0 - 0.73413
112 - 0 - 0.75114
113 - 0 - 0.76674
114 - 0 - 0.76994
115 - 0 - 0.77742
116 - 0 - 0.78455
117 - 0 - 0.79883
118 - 0 - 0.80767
119 - 0 - 0.82463
120 - 0 - 0.8251
121 - 0 - 0.83469
122 - 0 - 0.85388
123 - 0 - 0.86384
124 - 0 - 0.92254
125 - 0 - 0.9255
126 - 0 - 0.97586
127 - 0 - 0.99419
128 - 0 - 1.00068
129 - 0 - 1.01332
130 - 0 - 1.04152
131 - 0 - 1.04385
132 - 0 - 1.06567
133 - 0 - 1.0841
134 - 0 - 1.12403
135 - 0 - 1.13863
136 - 0 - 1.15129
137 - 0 - 1.1546
138 - 0 - 1.18357
139 - 0 - 1.1974
140 - 0 - 1.21786
141 - 0 - 1.22107
142 - 0 - 1.25549
143 - 0 - 1.26558
144 - 0 - 1.27849
145 - 0 - 1.30018
146 - 0 - 1.30648
147 - 0 - 1.32858
148 - 0 - 1.33094
149 - 0 - 1.34043
150 - 0 - 1.35052
151 - 0 - 1.37843
152 - 0 - 1.46147
153 - 0 - 1.47745
154 - 0 - 1.49169
155 - 0 - 1.49974
156 - 0 - 1.53819
157 - 0 - 1.54724
158 - 0 - 1.55345
159 - 0 - 1.5719
160 - 0 - 1.58276
161 - 0 - 1.60203
162 - 0 - 1.62927
163 - 0 - 1.67293
164 - 0 - 1.69231
165 - 0 - 1.72996
166 - 0 - 1.77134
167 - 0 - 1.77258
168 - 0 - 1.81774
169 - 0 - 1.84106
170 - 0 - 1.87702
171 - 0 - 1.92963
172 - 0 - 1.92965
173 - 0 - 1.97381
174 - 0 - 2.02199
175 - 0 - 2.05556
176 - 0 - 2.13478
177 - 0 - 2.15379
178 - 0 - 2.21281
179 - 0 - 2.2232
180 - 0 - 2.30922
181 - 0 - 2.32319
182 - 0 - 2.34157
183 - 0 - 2.39044
184 - 0 - 2.51188
185 - 0 - 2.57477
186 - 0 - 2.59125
187 - 0 - 2.62794
188 - 0 - 2.64097
189 - 0 - 2.66009
190 - 0 - 2.68054
191 - 0 - 2.69816
192 - 0 - 2.74063
193 - 0 - 2.74988
194 - 0 - 2.75482
195 - 0 - 2.75986
196 - 0 - 2.77036
197 - 0 - 2.82496
198 - 0 - 2.82745
199 - 0 - 2.85509
200 - 0 - 2.88077
201 - 0 - 2.91726
202 - 0 - 2.95009
203 - 0 - 2.97955
204 - 0 - 3.06969
205 - 0 - 3.08028
206 - 0 - 3.09907
207 - 0 - 3.11916
208 - 0 - 3.12424
209 - 0 - 3.15171
210 - 0 - 3.17414
211 - 0 - 3.24999
212 - 0 - 3.26577
213 - 0 - 3.27749
214 - 0 - 3.28041
215 - 0 - 3.29176
216 - 0 - 3.31384
217 - 0 - 3.33341
218 - 0 - 3.36576
219 - 0 - 3.39884
220 - 0 - 3.41496
221 - 0 - 3.44511
222 - 0 - 3.45325
223 - 0 - 3.4567
224 - 0 - 3.50127
225 - 0 - 3.53714
226 - 0 - 3.5604
227 - 0 - 3.56377
228 - 0 - 3.57908
229 - 0 - 3.60578
230 - 0 - 3.6126
231 - 0 - 3.61384
232 - 0 - 3.62189
233 - 0 - 3.67436
234 - 0 - 3.72953
235 - 0 - 3.74121
236 - 0 - 3.75695
237 - 0 - 3.76011
238 - 0 - 3.84252
239 - 0 - 3.85616
240 - 0 - 3.86447
241 - 0 - 3.90657
242 - 0 - 3.92322
243 - 0 - 3.93106
244 - 0 - 3.96108
245 - 0 - 4.0208
246 - 0 - 4.06669
247 - 0 - 4.12054
248 - 0 - 4.13472
249 - 0 - 4.52346
250 - 0 - 4.54685
251 - 0 - 4.63859
252 - 0 - 4.81315
253 - 0 - 4.86027
254 - 0 - 4.95525
255 - 0 - 5.04638
256 - 0 - 5.25765
257 - 0 - 5.29791
258 - 0 - 5.52946
259 - 0 - 5.84407
260 - 0 - 6.13113
261 - 0 - 6.74667
262 - 0 - 6.80251
263 - 0 - 6.8728
264 - 0 - 6.95492
265 - 0 - 7.011
266 - 0 - 7.07462
267 - 0 - 7.16612
268 - 0 - 7.23493
269 - 0 - 7.30481
270 - 0 - 7.3787
271 - 0 - 23.66935
272 - 0 - 23.95106
273 - 0 - 23.99615
274 - 0 - 24.05107
275 - 0 - 24.1196
276 - 0 - 24.13233
277 - 0 - 24.17463
278 - 0 - 49.93018
279 - 0 - 50.05029
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.20524  
2 C -0.17518  
3 C -0.20602  
4 C -0.16089  
5 C -0.17047  
6 C -0.15106  
7 H 0.23048  
8 C 0.80550  
9 O -0.70129  
10 H 0.49270  
11 O -0.61042  
12 H 0.22525  
13 H 0.20929  
14 H 0.20752  
15 H 0.20984  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999150782 - -10.042773579
2 C1 Val(2S) 0.951471802 - -0.179334666
3 C1 Ryd(3S) 0.001198064 - 1.311950072
4 C1 Ryd(4S) 0.000086207 - 1.754177160
5 C1 Ryd(5S) 0.000004800 - 20.372254213
6 C1 Val(2p) 1.156648873 - -0.068856257
7 C1 Ryd(4p) 0.006374165 - 1.058704523
8 C1 Ryd(3p) 0.000268849 - 0.338700042
9 C1 Ryd(5p) 0.000080441 - 3.443057038
10 C1 Val(2p) 1.080966691 - -0.063670464
11 C1 Ryd(4p) 0.004800380 - 0.868881999
12 C1 Ryd(3p) 0.000391367 - 0.493640139
13 C1 Ryd(5p) 0.000188394 - 3.409445073
14 C1 Val(2p) 0.997334909 - -0.122595427
15 C1 Ryd(4p) 0.001044333 - 0.503630439
16 C1 Ryd(3p) 0.000315556 - 0.314532529
17 C1 Ryd(5p) 0.000024493 - 2.735726456
18 C1 Ryd(3d) 0.000762416 - 2.171053371
19 C1 Ryd(4d) 0.000632657 - 3.521838683
20 C1 Ryd(3d) 0.000321922 - 1.384046165
21 C1 Ryd(4d) 0.000051959 - 2.905515186
22 C1 Ryd(3d) 0.000217059 - 1.460766673
23 C1 Ryd(4d) 0.000106632 - 2.980504238
24 C1 Ryd(3d) 0.000757955 - 2.185287366
25 C1 Ryd(4d) 0.000625880 - 3.527435536
26 C1 Ryd(3d) 0.001327211 - 1.854630245
27 C1 Ryd(4d) 0.000084724 - 3.230462778
28 C2 Cor(1S) 1.999150354 - -10.047280415
29 C2 Val(2S) 0.954839512 - -0.184133879
30 C2 Ryd(3S) 0.001330988 - 0.931288560
31 C2 Ryd(4S) 0.000086852 - 2.194787540
32 C2 Ryd(5S) 0.000007425 - 20.446898074
33 C2 Val(2p) 1.064269487 - -0.063830075
34 C2 Ryd(4p) 0.004478723 - 0.777717045
35 C2 Ryd(3p) 0.000441174 - 0.487041756
36 C2 Ryd(5p) 0.000198343 - 3.436658710
37 C2 Val(2p) 1.170561232 - -0.069596967
38 C2 Ryd(4p) 0.007086336 - 1.051207379
39 C2 Ryd(3p) 0.000240910 - 0.390928663
40 C2 Ryd(5p) 0.000049789 - 3.458803320
41 C2 Val(2p) 0.966166346 - -0.123607675
42 C2 Ryd(4p) 0.000950557 - 0.501364239
43 C2 Ryd(3p) 0.000274932 - 0.313519592
44 C2 Ryd(5p) 0.000018536 - 2.727551397
45 C2 Ryd(3d) 0.000790955 - 2.037577691
46 C2 Ryd(4d) 0.000433894 - 3.481333079
47 C2 Ryd(3d) 0.000181089 - 1.449119362
48 C2 Ryd(4d) 0.000139072 - 3.007326515
49 C2 Ryd(3d) 0.000348879 - 1.342114093
50 C2 Ryd(4d) 0.000037948 - 2.907084923
51 C2 Ryd(3d) 0.000846419 - 2.197721647
52 C2 Ryd(4d) 0.000834745 - 3.545787862
53 C2 Ryd(3d) 0.001337462 - 1.809320895
54 C2 Ryd(4d) 0.000076152 - 3.234871912
55 C3 Cor(1S) 1.999151830 - -10.043343813
56 C3 Val(2S) 0.951176421 - -0.180043267
57 C3 Ryd(3S) 0.001233943 - 1.342379923
58 C3 Ryd(4S) 0.000105619 - 1.481545794
59 C3 Ryd(5S) 0.000005306 - 20.628259218
60 C3 Val(2p) 1.135821377 - -0.068792106
61 C3 Ryd(4p) 0.006061630 - 0.990765511
62 C3 Ryd(3p) 0.000286710 - 0.386677361
63 C3 Ryd(5p) 0.000108951 - 3.430267996
64 C3 Val(2p) 1.100957564 - -0.065063112
65 C3 Ryd(4p) 0.005234937 - 0.934359142
66 C3 Ryd(3p) 0.000364314 - 0.449881770
67 C3 Ryd(5p) 0.000155760 - 3.400811097
68 C3 Val(2p) 0.999046048 - -0.123308442
69 C3 Ryd(4p) 0.001067940 - 0.503236822
70 C3 Ryd(3p) 0.000307036 - 0.310492086
71 C3 Ryd(5p) 0.000021313 - 2.737224174
72 C3 Ryd(3d) 0.000730141 - 2.204230021
73 C3 Ryd(4d) 0.000826726 - 3.555589430
74 C3 Ryd(3d) 0.000282347 - 1.385792973
75 C3 Ryd(4d) 0.000070084 - 2.941428682
76 C3 Ryd(3d) 0.000232912 - 1.420786810
77 C3 Ryd(4d) 0.000104932 - 2.977504568
78 C3 Ryd(3d) 0.000812272 - 2.114665010
79 C3 Ryd(4d) 0.000426427 - 3.512905852
80 C3 Ryd(3d) 0.001348296 - 1.838600598
81 C3 Ryd(4d) 0.000082923 - 3.245496353
82 C4 Cor(1S) 1.999078779 - -10.044282983
83 C4 Val(2S) 0.944804093 - -0.174576831
84 C4 Ryd(4S) 0.001404991 - 0.989036977
85 C4 Ryd(3S) 0.000094256 - 0.781802984
86 C4 Ryd(5S) 0.000013913 - 21.832050329
87 C4 Val(2p) 1.158307023 - -0.068557726
88 C4 Ryd(4p) 0.006468133 - 0.998468929
89 C4 Ryd(3p) 0.000306007 - 0.414041245
90 C4 Ryd(5p) 0.000090745 - 3.485515950
91 C4 Val(2p) 1.083835383 - -0.065079285
92 C4 Ryd(4p) 0.004206194 - 1.048182542
93 C4 Ryd(3p) 0.000596776 - 0.550681689
94 C4 Ryd(5p) 0.000188302 - 3.427289977
95 C4 Val(2p) 0.954935778 - -0.121893252
96 C4 Ryd(4p) 0.001026476 - 0.523177107
97 C4 Ryd(3p) 0.000431607 - 0.301322033
98 C4 Ryd(5p) 0.000027179 - 2.779469372
99 C4 Ryd(3d) 0.000807390 - 2.099228071
100 C4 Ryd(4d) 0.000682465 - 3.635216155
101 C4 Ryd(3d) 0.000360252 - 1.303746671
102 C4 Ryd(4d) 0.000068074 - 3.017699042
103 C4 Ryd(3d) 0.000234338 - 1.362244789
104 C4 Ryd(4d) 0.000141067 - 3.069575602
105 C4 Ryd(3d) 0.000674168 - 2.152234471
106 C4 Ryd(4d) 0.000543805 - 3.623456472
107 C4 Ryd(3d) 0.001471633 - 1.787149390
108 C4 Ryd(4d) 0.000091730 - 3.345347380
109 C5 Cor(1S) 1.998886701 - -10.056409985
110 C5 Val(2S) 0.908358140 - -0.161973995
111 C5 Ryd(3S) 0.000949674 - 1.254526110
112 C5 Ryd(4S) 0.000100293 - 1.753739812
113 C5 Ryd(5S) 0.000004468 - 20.763863128
114 C5 Val(2p) 1.111925202 - -0.084246224
115 C5 Ryd(4p) 0.006210216 - 1.267880903
116 C5 Ryd(3p) 0.000391337 - 0.618490320
117 C5 Ryd(5p) 0.000171498 - 3.445594615
118 C5 Val(2p) 1.072729437 - -0.093646859
119 C5 Ryd(4p) 0.006848978 - 1.273711328
120 C5 Ryd(3p) 0.000126934 - 0.744136065
121 C5 Ryd(5p) 0.000128896 - 3.402119879
122 C5 Val(2p) 1.056656987 - -0.127517694
123 C5 Ryd(4p) 0.000702811 - 0.572656505
124 C5 Ryd(3p) 0.000224715 - 0.520236233
125 C5 Ryd(5p) 0.000042566 - 2.607123823
126 C5 Ryd(3d) 0.000845933 - 1.903279127
127 C5 Ryd(4d) 0.000653863 - 3.761854158
128 C5 Ryd(3d) 0.000362797 - 1.096434215
129 C5 Ryd(4d) 0.000270456 - 3.361912297
130 C5 Ryd(3d) 0.000258807 - 1.030006690
131 C5 Ryd(4d) 0.000165477 - 3.370540306
132 C5 Ryd(3d) 0.001284746 - 2.228848866
133 C5 Ryd(4d) 0.000793074 - 3.704693080
134 C5 Ryd(3d) 0.001325906 - 1.679389745
135 C5 Ryd(4d) 0.000053124 - 3.535605503
136 C6 Cor(1S) 1.999076614 - -10.041838882
137 C6 Val(2S) 0.946180931 - -0.172365081
138 C6 Ryd(4S) 0.001518731 - 1.011998651
139 C6 Ryd(3S) 0.000088314 - 0.927977775
140 C6 Ryd(5S) 0.000016751 - 21.695099032
141 C6 Val(2p) 1.132911688 - -0.064676979
142 C6 Ryd(4p) 0.005939629 - 0.937003076
143 C6 Ryd(3p) 0.000343070 - 0.467989678
144 C6 Ryd(5p) 0.000114586 - 3.467805539
145 C6 Val(2p) 1.109249464 - -0.064305679
146 C6 Ryd(4p) 0.004948482 - 1.084272934
147 C6 Ryd(3p) 0.000388159 - 0.537425468
148 C6 Ryd(5p) 0.000179244 - 3.497153917
149 C6 Val(2p) 0.943490510 - -0.119126572
150 C6 Ryd(4p) 0.000892341 - 0.515765085
151 C6 Ryd(3p) 0.000424792 - 0.307255055
152 C6 Ryd(5p) 0.000019924 - 2.784124479
153 C6 Ryd(3d) 0.000803468 - 2.143841989
154 C6 Ryd(4d) 0.000809086 - 3.694397205
155 C6 Ryd(3d) 0.000323806 - 1.292021356
156 C6 Ryd(4d) 0.000085768 - 3.074477971
157 C6 Ryd(3d) 0.000296336 - 1.308480408
158 C6 Ryd(4d) 0.000139735 - 3.081359981
159 C6 Ryd(3d) 0.000886047 - 2.074870418
160 C6 Ryd(4d) 0.000454188 - 3.612151593
161 C6 Ryd(3d) 0.001422252 - 1.766525511
162 C6 Ryd(4d) 0.000055729 - 3.372888652
163 H7 Val(1S) 0.767960998 - 0.054732173
164 H7 Ryd(2S) 0.000721238 - 1.216993701
165 H7 Ryd(3S) 0.000151868 - 1.801825050
166 H7 Ryd(2p) 0.000282727 - 2.796402475
167 H7 Ryd(2p) 0.000211652 - 2.711826192
168 H7 Ryd(2p) 0.000189880 - 1.929431023
169 C8 Cor(1S) 1.999298798 - -10.196648683
170 C8 Val(2S) 0.763985833 - -0.141266316
171 C8 Ryd(4S) 0.003580927 - 1.209602641
172 C8 Ryd(3S) 0.000172095 - 0.840615912
173 C8 Ryd(5S) 0.000056338 - 21.707789915
174 C8 Val(2p) 0.710641843 - -0.036303769
175 C8 Ryd(4p) 0.015522202 - 1.237032962
176 C8 Ryd(3p) 0.000422112 - 0.389625874
177 C8 Ryd(5p) 0.000223088 - 2.784611399
178 C8 Val(2p) 0.922353697 - -0.056840125
179 C8 Ryd(4p) 0.009385054 - 1.340371443
180 C8 Ryd(3p) 0.000715314 - 0.491887362
181 C8 Ryd(5p) 0.000164498 - 2.147609262
182 C8 Val(2p) 0.759496544 - -0.137375285
183 C8 Ryd(4p) 0.000827239 - 0.791686324
184 C8 Ryd(3p) 0.000560325 - 0.308284477
185 C8 Ryd(5p) 0.000146717 - 2.419671354
186 C8 Ryd(4d) 0.001066133 - 3.592399079
187 C8 Ryd(3d) 0.000105641 - 3.493871008
188 C8 Ryd(4d) 0.001592922 - 2.814693346
189 C8 Ryd(3d) 0.000036595 - 2.480508719
190 C8 Ryd(4d) 0.001022284 - 2.641003055
191 C8 Ryd(3d) 0.000126071 - 2.387686356
192 C8 Ryd(4d) 0.002217189 - 3.461191239
193 C8 Ryd(3d) 0.000111035 - 3.240628709
194 C8 Ryd(3d) 0.000367346 - 2.866954651
195 C8 Ryd(4d) 0.000302591 - 2.924039855
196 O9 Cor(1S) 1.999752394 - -18.966985012
197 O9 Val(2S) 1.684694594 - -0.950975799
198 O9 Ryd(3S) 0.000516821 - 1.502310021
199 O9 Ryd(4S) 0.000060470 - 2.428774139
200 O9 Ryd(5S) 0.000000197 - 49.087814101
201 O9 Val(2p) 1.627136322 - -0.358450948
202 O9 Ryd(3p) 0.001189598 - 0.469663204
203 O9 Ryd(4p) 0.000245623 - 1.271660574
204 O9 Ryd(5p) 0.000075541 - 5.013470335
205 O9 Val(2p) 1.538903005 - -0.333707977
206 O9 Ryd(3p) 0.001992217 - 0.851148458
207 O9 Ryd(4p) 0.000110058 - 1.337171050
208 O9 Ryd(5p) 0.000042827 - 5.259760296
209 O9 Val(2p) 1.828282470 - -0.346763046
210 O9 Ryd(3p) 0.001185784 - 0.417083283
211 O9 Ryd(4p) 0.000051680 - 1.070919846
212 O9 Ryd(5p) 0.000007449 - 4.759905743
213 O9 Ryd(3d) 0.003869682 - 1.744530061
214 O9 Ryd(4d) 0.000049155 - 6.923315068
215 O9 Ryd(3d) 0.003607503 - 1.526105536
216 O9 Ryd(4d) 0.000027383 - 6.781301547
217 O9 Ryd(3d) 0.000718528 - 1.383001210
218 O9 Ryd(4d) 0.000016122 - 6.691156282
219 O9 Ryd(3d) 0.005581980 - 2.010744689
220 O9 Ryd(4d) 0.000054097 - 6.990216621
221 O9 Ryd(3d) 0.003109424 - 1.720821822
222 O9 Ryd(4d) 0.000004914 - 6.837404025
223 H10 Val(1S) 0.504169806 - 0.083591564
224 H10 Ryd(2S) 0.001418244 - 1.343670169
225 H10 Ryd(3S) 0.000441113 - 1.510159056
226 H10 Ryd(2p) 0.000399766 - 2.041240350
227 H10 Ryd(2p) 0.000273508 - 2.907378705
228 H10 Ryd(2p) 0.000601549 - 1.878088038
229 O11 Cor(1S) 1.999740946 - -18.850884863
230 O11 Val(2S) 1.702134426 - -0.902225022
231 O11 Ryd(4S) 0.001715497 - 1.481993563
232 O11 Ryd(3S) 0.000182295 - 1.191400535
233 O11 Ryd(5S) 0.000000186 - 49.550723522
234 O11 Val(2p) 1.682821282 - -0.296092354
235 O11 Ryd(3p) 0.002111865 - 0.675453450
236 O11 Ryd(4p) 0.000112238 - 1.122378732
237 O11 Ryd(5p) 0.000048009 - 5.344032947
238 O11 Val(2p) 1.733917131 - -0.289815316
239 O11 Ryd(3p) 0.002001387 - 0.812328380
240 O11 Ryd(4p) 0.000086044 - 1.051857928
241 O11 Ryd(5p) 0.000034951 - 5.291775248
242 O11 Val(2p) 1.463641399 - -0.261941381
243 O11 Ryd(3p) 0.000517597 - 0.581618767
244 O11 Ryd(4p) 0.000053002 - 0.915417004
245 O11 Ryd(5p) 0.000008081 - 4.933869683
246 O11 Ryd(3d) 0.006361675 - 2.016520071
247 O11 Ryd(4d) 0.000030981 - 6.990423060
248 O11 Ryd(3d) 0.003639109 - 1.564991854
249 O11 Ryd(4d) 0.000020020 - 6.821221188
250 O11 Ryd(3d) 0.002555633 - 1.529321520
251 O11 Ryd(4d) 0.000023728 - 6.791053156
252 O11 Ryd(3d) 0.006378806 - 1.789608451
253 O11 Ryd(4d) 0.000089418 - 6.975870253
254 O11 Ryd(3d) 0.002181485 - 1.716287188
255 O11 Ryd(4d) 0.000009895 - 6.862530216
256 H12 Val(1S) 0.773285063 - 0.048952820
257 H12 Ryd(2S) 0.000617443 - 1.249011778
258 H12 Ryd(3S) 0.000169015 - 1.780353234
259 H12 Ryd(2p) 0.000355917 - 2.865293724
260 H12 Ryd(2p) 0.000128218 - 2.640703309
261 H12 Ryd(2p) 0.000196606 - 1.925733100
262 H13 Val(1S) 0.789413685 - 0.037219425
263 H13 Ryd(2S) 0.000494534 - 1.051339923
264 H13 Ryd(3S) 0.000148130 - 2.004956957
265 H13 Ryd(2p) 0.000282618 - 2.762337066
266 H13 Ryd(2p) 0.000173211 - 2.669132560
267 H13 Ryd(2p) 0.000202583 - 1.906689480
268 H14 Val(1S) 0.791222042 - 0.035624547
269 H14 Ryd(2S) 0.000450446 - 1.019537875
270 H14 Ryd(3S) 0.000147660 - 2.003642921
271 H14 Ryd(2p) 0.000054500 - 2.544644026
272 H14 Ryd(2p) 0.000414352 - 2.870712896
273 H14 Ryd(2p) 0.000194204 - 1.902925009
274 H15 Val(1S) 0.788868278 - 0.038542169
275 H15 Ryd(2S) 0.000485118 - 1.049543316
276 H15 Ryd(3S) 0.000149907 - 2.002121390
277 H15 Ryd(2p) 0.000350464 - 2.829212262
278 H15 Ryd(2p) 0.000105113 - 2.603086377
279 H15 Ryd(2p) 0.000201558 - 1.908008848

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(35.61%)p1.80(64.28%)d0.00(0.11%) 0.998174211 - -0.077367075
2 BD(1)C2(C1) 2s(35.73%)p1.80(64.15%)d0.00(0.11%) 0.997843769 - -0.077389672
3 BD(1)C1(C6) 1s(35.72%)p1.80(64.17%)d0.00(0.11%) 0.993886394 - -0.072166846
4 BD(1)C6(C1) 6s(36.08%)p1.77(63.81%)d0.00(0.10%) 1.000029405 - -0.074423109
5 BD(2)C1(C6) 1s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.998234608 - -0.123498051
6 BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.944176460 - -0.119250763
7 BD(1)C1(H15) 1s(28.55%)p2.50(71.40%)d0.00(0.04%) 1.204345580 - -0.143670362
8 BD(1)H15(C1) 15s(99.96%)p0.00(0.04%) 0.789220666 - 0.040552701
9 BD(1)C2(C3) 2s(35.75%)p1.79(64.13%)d0.00(0.11%) 0.997153847 - -0.077024934
10 BD(1)C3(C2) 3s(35.68%)p1.80(64.21%)d0.00(0.11%) 0.998741752 - -0.077777634
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.966972333 - -0.124283842
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.999892676 - -0.123999939
13 BD(1)C2(H14) 2s(28.39%)p2.52(71.56%)d0.00(0.05%) 1.202044802 - -0.144847789
14 BD(1)H14(C2) 14s(99.96%)p0.00(0.04%) 0.791584502 - 0.037630719
15 BD(1)C3(C4) 3s(35.68%)p1.80(64.20%)d0.00(0.12%) 0.992961203 - -0.073309984
16 BD(1)C4(C3) 4s(36.05%)p1.77(63.84%)d0.00(0.10%) 1.001506314 - -0.076641392
17 BD(1)C3(H13) 3s(28.52%)p2.50(71.43%)d0.00(0.04%) 1.203620680 - -0.144150276
18 BD(1)H13(C3) 13s(99.96%)p0.00(0.04%) 0.789765488 - 0.039220548
19 BD(1)C4(C5) 4s(35.05%)p1.85(64.84%)d0.00(0.11%) 0.973632885 - -0.066200487
20 BD(1)C5(C4) 5s(35.64%)p1.80(64.27%)d0.00(0.08%) 1.023886774 - -0.093886289
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.955638550 - -0.121856530
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.056918175 - -0.127199449
23 BD(1)C4(H12) 4s(28.77%)p2.47(71.19%)d0.00(0.04%) 1.217917954 - -0.147373591
24 BD(1)H12(C4) 12s(99.96%)p0.00(0.04%) 0.773645656 - 0.051205552
25 BD(1)C5(C6) 5s(34.99%)p1.86(64.93%)d0.00(0.08%) 1.023303591 - -0.090362856
26 BD(1)C6(C5) 6s(34.88%)p1.86(65.00%)d0.00(0.12%) 0.970913627 - -0.063369841
27 BD(1)C5(C8) 5s(29.25%)p2.42(70.67%)d0.00(0.07%) 1.049459867 - -0.143436827
28 BD(1)C8(C5) 8s(39.21%)p1.55(60.73%)d0.00(0.05%) 0.991118429 - -0.122575837
29 BD(1)C6(H7) 6s(28.91%)p2.46(71.05%)d0.00(0.05%) 1.223557900 - -0.145914810
30 BD(1)H7(C6) 7s(99.96%)p0.00(0.04%) 0.768318651 - 0.057096526
31 BD(1)C8(O9) 8s(26.79%)p2.73(73.10%)d0.00(0.11%) 0.700511376 - -0.091714881
32 BD(1)O9(C8) 9s(33.25%)p2.00(66.44%)d0.01(0.31%) 1.392825392 - -0.522670432
33 BD(1)C8(O11) 8s(33.86%)p1.95(66.04%)d0.00(0.10%) 0.710887577 - 0.005713548
34 BD(1)O11(C8) 11s(40.96%)p1.43(58.53%)d0.01(0.51%) 1.302859760 - -0.499040497
35 BD(2)C8(O11) 8s(0.00%)p1.00(99.83%)d0.00(0.17%) 0.760592647 - -0.136119574
36 BD(2)O11(C8) 11s(0.00%)p1.00(99.60%)d0.00(0.40%) 1.469626415 - -0.264483586
37 BD(1)O9(H10) 9s(21.44%)p3.65(78.21%)d0.02(0.34%) 1.492578286 - -0.477610325
38 BD(1)H10(O9) 10s(99.96%)p0.00(0.04%) 0.504344254 - 0.092116475
39 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999153406 - -10.043024567
40 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999152870 - -10.047541416
41 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999154458 - -10.043593735
42 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999081041 - -10.044521892
43 CR(1)C5 s(100.00%) 1.998886696 - -10.056592109
44 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999079029 - -10.042062714
45 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999303193 - -10.196524842
46 CR(1)O9 s(100.00%)p0.00(0.00%) 1.999751890 - -18.967537435
47 CR(1)O11 s(100.00%)p0.00(0.00%) 1.999739129 - -18.852288012
48 LP(1)O9 s(45.23%)p1.21(54.64%)d0.00(0.13%) 1.978985801 - -0.642115310
49 LP(2)O9 s(0.00%)p1.00(99.78%)d0.00(0.22%) 1.832834523 - -0.349327485
50 LP(1)O11 s(59.01%)p0.69(40.90%)d0.00(0.10%) 1.980003141 - -0.709057651
51 LP(2)O11 s(0.03%)p99.99(99.65%)d10.22(0.32%) 1.852735147 - -0.276873922
52 RY*(1)C1 s(0.26%)p99.99(88.82%)d42.03(10.92%) 0.006361305 - 1.259261224
53 RY*(2)C1 s(0.06%)p99.99(99.77%)d3.06(0.17%) 0.002155355 - 1.326530943
54 RY*(3)C1 s(0.00%)p1.00(79.20%)d0.26(20.80%) 0.000826766 - 0.440188450
55 RY*(4)C1 s(42.44%)p0.45(18.91%)d0.91(38.64%) 0.000728864 - 1.707390876
56 RY*(5)C1 s(12.06%)p3.07(37.02%)d4.22(50.91%) 0.000572670 - 1.872146372
57 RY*(6)C1 s(0.00%)p1.00(0.62%)d99.99(99.38%) 0.000329128 - 2.880702778
58 RY*(7)C1 s(49.05%)p0.36(17.81%)d0.68(33.14%) 0.000164923 - 2.668686894
59 RY*(8)C1 s(22.94%)p0.20(4.70%)d3.15(72.35%) 0.000113500 - 1.715939808
60 RY*(9)C1 s(31.60%)p0.58(18.20%)d1.59(50.21%) 0.000072205 - 1.466567090
61 RY*(10)C1 s(0.65%)p89.65(57.98%)d63.97(41.37%) 0.000044024 - 3.217337440
62 RY*(11)C1 s(0.00%)p1.00(24.29%)d3.12(75.71%) 0.000025713 - 1.365358360
63 RY*(12)C1 s(0.00%)p1.00(89.94%)d0.11(10.06%) 0.000000427 - 2.656954575
64 RY*(13)C1 s(99.03%)p0.00(0.46%)d0.01(0.51%) 0.000002533 - 20.079426871
65 RY*(14)C1 s(16.25%)p2.31(37.59%)d2.84(46.16%) 0.000009802 - 2.206930533
66 RY*(15)C1 s(0.00%)p1.00(15.09%)d5.63(84.91%) 0.000000004 - 1.105853848
67 RY*(16)C1 s(0.00%)p1.00(1.89%)d51.99(98.11%) 0.000000055 - 3.281001691
68 RY*(17)C1 s(3.47%)p17.42(60.43%)d10.40(36.10%) 0.000007283 - 1.016482272
69 RY*(18)C1 s(9.57%)p8.47(81.03%)d0.98(9.40%) 0.000009672 - 3.079163669
70 RY*(19)C1 s(5.29%)p6.42(33.96%)d11.49(60.75%) 0.000007652 - 2.122701622
71 RY*(20)C1 s(6.22%)p5.95(37.02%)d9.12(56.75%) 0.000009381 - 2.462828522
72 RY*(21)C1 s(0.00%)p1.00(89.01%)d0.12(10.99%) 0.000000161 - 0.555564607
73 RY*(22)C1 s(1.23%)p5.22(6.43%)d74.91(92.33%) 0.000002898 - 3.321717987
74 RY*(1)C2 s(1.37%)p65.91(90.43%)d5.97(8.20%) 0.006568325 - 1.243029464
75 RY*(2)C2 s(0.00%)p1.00(99.22%)d0.01(0.78%) 0.002191838 - 1.334268937
76 RY*(3)C2 s(44.59%)p0.04(1.90%)d1.20(53.51%) 0.000988524 - 1.646654983
77 RY*(4)C2 s(0.00%)p1.00(76.84%)d0.30(23.16%) 0.000768159 - 0.459282966
78 RY*(5)C2 s(0.01%)p1.00(48.64%)d1.06(51.35%) 0.000699803 - 1.369573951
79 RY*(6)C2 s(0.00%)p1.00(0.42%)d99.99(99.58%) 0.000375380 - 2.977769941
80 RY*(7)C2 s(53.34%)p0.32(16.88%)d0.56(29.79%) 0.000163653 - 2.599591785
81 RY*(8)C2 s(40.74%)p0.08(3.45%)d1.37(55.81%) 0.000121563 - 1.274299508
82 RY*(9)C2 s(0.06%)p99.99(73.27%)d99.99(26.68%) 0.000050703 - 2.871695363
83 RY*(10)C2 s(14.64%)p2.95(43.26%)d2.87(42.09%) 0.000036742 - 2.004775053
84 RY*(11)C2 s(0.32%)p99.99(46.98%)d99.99(52.70%) 0.000010441 - 1.802856328
85 RY*(12)C2 s(0.71%)p44.38(31.72%)d94.53(67.56%) 0.000012818 - 2.805361725
86 RY*(13)C2 s(0.00%)p1.00(99.27%)d0.01(0.73%) 0.000000416 - 0.366556501
87 RY*(14)C2 s(95.88%)p0.02(1.49%)d0.03(2.63%) 0.000002040 - 20.238531704
88 RY*(15)C2 s(4.53%)p10.79(48.93%)d10.26(46.54%) 0.000003150 - 0.876903152
89 RY*(16)C2 s(0.00%)p1.00(0.22%)d99.99(99.78%) 0.000000578 - 1.460916454
90 RY*(17)C2 s(0.00%)p1.00(21.10%)d3.74(78.90%) 0.000000289 - 1.230775351
91 RY*(18)C2 s(0.00%)p1.00(2.48%)d39.37(97.52%) 0.000000198 - 2.984339747
92 RY*(19)C2 s(8.37%)p10.38(86.91%)d0.56(4.71%) 0.000009917 - 3.151262706
93 RY*(20)C2 s(34.81%)p0.15(5.07%)d1.73(60.12%) 0.000003360 - 2.818250130
94 RY*(21)C2 s(0.00%)p1.00(99.71%)d0.00(0.29%) 0.000000007 - 2.769115329
95 RY*(22)C2 s(0.75%)p2.63(1.98%)d99.99(97.27%) 0.000002585 - 3.426851820
96 RY*(1)C3 s(0.31%)p99.99(89.00%)d34.82(10.69%) 0.006470064 - 1.255559203
97 RY*(2)C3 s(0.08%)p99.99(99.80%)d1.59(0.12%) 0.002147510 - 1.320242340
98 RY*(3)C3 s(0.00%)p1.00(79.16%)d0.26(20.84%) 0.000881197 - 0.451081420
99 RY*(4)C3 s(48.95%)p0.28(13.66%)d0.76(37.38%) 0.000752370 - 1.747958782
100 RY*(5)C3 s(7.62%)p5.41(41.27%)d6.70(51.11%) 0.000575735 - 1.799833146
101 RY*(6)C3 s(0.00%)p1.00(1.45%)d67.92(98.55%) 0.000326914 - 2.976377200
102 RY*(7)C3 s(55.23%)p0.28(15.60%)d0.53(29.17%) 0.000171295 - 2.683114874
103 RY*(8)C3 s(29.09%)p0.12(3.38%)d2.32(67.53%) 0.000114596 - 1.592490402
104 RY*(9)C3 s(23.09%)p1.12(25.96%)d2.21(50.95%) 0.000074302 - 1.488152622
105 RY*(10)C3 s(0.74%)p93.50(69.24%)d40.53(30.02%) 0.000043627 - 2.947696351
106 RY*(11)C3 s(0.00%)p1.00(28.90%)d2.46(71.10%) 0.000031098 - 1.118780201
107 RY*(12)C3 s(11.24%)p5.53(62.15%)d2.37(26.61%) 0.000010974 - 2.983805814
108 RY*(13)C3 s(3.54%)p16.25(57.46%)d11.03(39.01%) 0.000011863 - 1.978935960
109 RY*(14)C3 s(7.31%)p5.93(43.38%)d6.74(49.31%) 0.000014640 - 2.277413100
110 RY*(15)C3 s(18.38%)p0.45(8.33%)d3.99(73.29%) 0.000016060 - 3.212777777
111 RY*(16)C3 s(0.00%)p1.00(4.04%)d23.77(95.96%) 0.000000070 - 3.082882476
112 RY*(17)C3 s(0.00%)p1.00(97.46%)d0.03(2.54%) 0.000000444 - 2.761037895
113 RY*(18)C3 s(4.58%)p9.92(45.39%)d10.94(50.04%) 0.000008983 - 1.931147441
114 RY*(19)C3 s(87.97%)p0.09(8.17%)d0.04(3.86%) 0.000000570 - 18.997097675
115 RY*(20)C3 s(0.00%)p1.00(78.00%)d0.28(22.00%) 0.000000210 - 0.630114310
116 RY*(21)C3 s(0.00%)p1.00(11.03%)d8.07(88.97%) 0.000000002 - 1.256884113
117 RY*(22)C3 s(2.00%)p8.68(17.36%)d40.32(80.64%) 0.000000466 - 3.281798920
118 RY*(1)C4 s(0.88%)p99.99(91.48%)d8.73(7.64%) 0.006655886 - 1.280348611
119 RY*(2)C4 s(0.73%)p99.99(96.78%)d3.39(2.49%) 0.002411535 - 1.182869000
120 RY*(3)C4 s(0.00%)p1.00(83.19%)d0.20(16.81%) 0.001053431 - 0.479671015
121 RY*(4)C4 s(45.19%)p0.12(5.47%)d1.09(49.35%) 0.000882835 - 1.813584333
122 RY*(5)C4 s(7.96%)p7.71(61.37%)d3.85(30.67%) 0.000682152 - 1.576693337
123 RY*(6)C4 s(0.00%)p1.00(1.16%)d85.47(98.84%) 0.000406053 - 2.828861002
124 RY*(7)C4 s(6.53%)p3.95(25.76%)d10.38(67.72%) 0.000348939 - 1.803086326
125 RY*(8)C4 s(26.97%)p1.77(47.85%)d0.93(25.18%) 0.000173402 - 1.681772167
126 RY*(9)C4 s(8.01%)p2.01(16.12%)d9.48(75.87%) 0.000140308 - 1.833172336
127 RY*(10)C4 s(0.00%)p1.00(25.22%)d2.97(74.78%) 0.000106854 - 0.966333277
128 RY*(11)C4 s(34.67%)p1.29(44.63%)d0.60(20.70%) 0.000114124 - 1.848398228
129 RY*(12)C4 s(22.49%)p1.73(38.87%)d1.72(38.64%) 0.000053158 - 3.706130215
130 RY*(13)C4 s(20.89%)p0.41(8.66%)d3.37(70.45%) 0.000035372 - 2.543974680
131 RY*(14)C4 s(0.00%)p1.00(65.54%)d0.53(34.46%) 0.000019883 - 0.826411808
132 RY*(15)C4 s(90.70%)p0.06(5.86%)d0.04(3.44%) 0.000003796 - 19.754750865
133 RY*(16)C4 s(15.51%)p2.11(32.67%)d3.34(51.82%) 0.000010406 - 1.927805503
134 RY*(17)C4 s(0.00%)p1.00(95.33%)d0.05(4.67%) -0.000000000 - 2.798453318
135 RY*(18)C4 s(0.00%)p1.00(26.13%)d2.83(73.87%) -0.000000000 - 1.237307017
136 RY*(19)C4 s(8.65%)p10.16(87.86%)d0.40(3.49%) 0.000007471 - 3.085031065
137 RY*(20)C4 s(0.00%)p1.00(3.48%)d27.70(96.52%) -0.000000000 - 3.220160455
138 RY*(21)C4 s(7.29%)p4.85(35.40%)d7.86(57.30%) 0.000006107 - 2.697793335
139 RY*(22)C4 s(3.67%)p0.37(1.35%)d25.87(94.98%) 0.000002098 - 3.416533097
140 RY*(1)C5 s(0.55%)p99.99(93.79%)d10.36(5.67%) 0.007161573 - 1.348448413
141 RY*(2)C5 s(1.03%)p90.67(93.68%)d5.12(5.29%) 0.005721574 - 1.303006033
142 RY*(3)C5 s(32.69%)p0.20(6.43%)d1.86(60.88%) 0.001045116 - 2.168916716
143 RY*(4)C5 s(0.00%)p1.00(80.19%)d0.25(19.81%) 0.000868486 - 0.640813993
144 RY*(5)C5 s(35.25%)p0.15(5.21%)d1.69(59.54%) 0.000762136 - 1.692054661
145 RY*(6)C5 s(10.09%)p2.82(28.43%)d6.09(61.48%) 0.000670980 - 2.585390831
146 RY*(7)C5 s(0.00%)p1.00(0.63%)d99.99(99.37%) 0.000508023 - 2.190030859
147 RY*(8)C5 s(9.81%)p6.30(61.80%)d2.90(28.40%) 0.000404266 - 1.407163399
148 RY*(9)C5 s(0.00%)p1.00(9.55%)d9.47(90.45%) 0.000229157 - 2.205968348
149 RY*(10)C5 s(0.00%)p1.00(12.91%)d6.75(87.09%) 0.000160773 - 2.013204524
150 RY*(11)C5 s(8.98%)p3.14(28.23%)d6.99(62.80%) 0.000149225 - 3.514683098
151 RY*(12)C5 s(38.33%)p0.50(19.30%)d1.11(42.37%) 0.000106164 - 2.496766538
152 RY*(13)C5 s(21.09%)p0.53(11.24%)d3.21(67.68%) 0.000076534 - 2.208368510
153 RY*(14)C5 s(9.79%)p8.56(83.82%)d0.65(6.38%) 0.000056921 - 2.340185540
154 RY*(15)C5 s(21.59%)p2.74(59.11%)d0.89(19.30%) 0.000042286 - 3.029194460
155 RY*(16)C5 s(1.95%)p12.92(25.22%)d37.31(72.83%) 0.000032914 - 2.936809059
156 RY*(17)C5 s(2.81%)p29.14(81.91%)d5.43(15.28%) 0.000019853 - 1.308510865
157 RY*(18)C5 s(0.00%)p1.00(20.80%)d3.81(79.20%) -0.000000000 - 2.230303885
158 RY*(19)C5 s(0.00%)p1.00(98.29%)d0.02(1.71%) -0.000000000 - 2.675810271
159 RY*(20)C5 s(97.77%)p0.01(0.99%)d0.01(1.24%) 0.000000716 - 19.601423516
160 RY*(21)C5 s(0.00%)p1.00(77.65%)d0.29(22.35%) -0.000000000 - 0.602459944
161 RY*(22)C5 s(8.39%)p0.12(0.98%)d10.80(90.63%) 0.000001234 - 3.384812020
162 RY*(1)C6 s(1.25%)p72.65(90.63%)d6.51(8.12%) 0.006916004 - 1.292228368
163 RY*(2)C6 s(0.76%)p99.99(95.23%)d5.27(4.01%) 0.002497645 - 1.075797261
164 RY*(3)C6 s(0.00%)p1.00(78.72%)d0.27(21.28%) 0.000992293 - 0.469201741
165 RY*(4)C6 s(51.69%)p0.12(6.30%)d0.81(42.01%) 0.000917150 - 1.778055614
166 RY*(5)C6 s(6.17%)p6.55(40.38%)d8.67(53.46%) 0.000638890 - 2.293621468
167 RY*(6)C6 s(0.00%)p1.00(0.62%)d99.99(99.38%) 0.000388171 - 2.841200262
168 RY*(7)C6 s(16.29%)p1.50(24.38%)d3.64(59.33%) 0.000306056 - 1.518252521
169 RY*(8)C6 s(12.35%)p5.75(70.95%)d1.35(16.70%) 0.000166753 - 1.458731952
170 RY*(9)C6 s(13.82%)p2.76(38.14%)d3.48(48.03%) 0.000144744 - 2.232083225
171 RY*(10)C6 s(41.24%)p0.59(24.53%)d0.83(34.23%) 0.000088846 - 1.895297744
172 RY*(11)C6 s(0.00%)p1.00(48.58%)d1.06(51.42%) 0.000086042 - 0.993093976
173 RY*(12)C6 s(23.87%)p1.97(47.09%)d1.22(29.04%) 0.000060422 - 3.443191852
174 RY*(13)C6 s(0.00%)p1.00(37.79%)d1.65(62.21%) 0.000030247 - 1.082789962
175 RY*(14)C6 s(14.69%)p1.06(15.59%)d4.75(69.72%) 0.000038488 - 2.109648066
176 RY*(15)C6 s(12.47%)p2.58(32.15%)d4.44(55.38%) 0.000004870 - 2.889797378
177 RY*(16)C6 s(6.09%)p11.75(71.52%)d3.68(22.40%) 0.000011810 - 2.672597717
178 RY*(17)C6 s(0.00%)p1.00(90.69%)d0.10(9.31%) -0.000000000 - 2.716690957
179 RY*(18)C6 s(0.00%)p1.00(38.49%)d1.60(61.51%) -0.000000000 - 1.520988248
180 RY*(19)C6 s(0.00%)p1.00(5.14%)d18.46(94.86%) -0.000000000 - 2.739643381
181 RY*(20)C6 s(7.36%)p5.03(37.05%)d7.55(55.58%) 0.000008278 - 2.291168932
182 RY*(21)C6 s(91.05%)p0.06(5.54%)d0.04(3.41%) 0.000004080 - 19.834042299
183 RY*(22)C6 s(1.03%)p0.63(0.66%)d95.24(98.31%) 0.000002436 - 3.489470890
184 RY*(1)H7 s(97.88%)p0.02(2.12%) 0.000736653 - 1.272238981
185 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000189880 - 1.929431023
186 RY*(3)H7 s(86.33%)p0.16(13.67%) 0.000169749 - 2.112507660
187 RY*(4)H7 s(3.45%)p28.00(96.55%) 0.000065350 - 2.607853766
188 RY*(5)H7 s(12.39%)p7.07(87.61%) 0.000038079 - 2.532082658
189 RY*(1)C8 s(4.53%)p21.04(95.41%)d0.01(0.06%) 0.017916875 - 1.228049417
190 RY*(2)C8 s(6.15%)p11.81(72.67%)d3.44(21.18%) 0.006536397 - 1.602965833
191 RY*(3)C8 s(32.26%)p0.71(22.86%)d1.39(44.88%) 0.002328778 - 2.083100375
192 RY*(4)C8 s(0.00%)p1.00(5.01%)d18.97(94.99%) 0.002127642 - 2.566747228
193 RY*(5)C8 s(0.00%)p1.00(11.54%)d7.66(88.46%) 0.001051021 - 1.835833066
194 RY*(6)C8 s(2.17%)p12.99(28.18%)d32.11(69.65%) 0.000813725 - 2.585911795
195 RY*(7)C8 s(43.90%)p0.95(41.66%)d0.33(14.44%) 0.000760771 - 1.215048486
196 RY*(8)C8 s(14.88%)p2.16(32.18%)d3.56(52.93%) 0.000256927 - 3.139867006
197 RY*(9)C8 s(12.56%)p4.74(59.47%)d2.23(27.97%) 0.000129441 - 3.440534670
198 RY*(10)C8 s(35.81%)p1.29(46.10%)d0.51(18.09%) 0.000050191 - 1.864523189
199 RY*(11)C8 s(63.14%)p0.07(4.39%)d0.51(32.47%) 0.000036455 - 15.404566132
200 RY*(12)C8 s(0.00%)p1.00(86.92%)d0.15(13.08%) 0.000034562 - 0.832921013
201 RY*(13)C8 s(10.35%)p0.57(5.86%)d8.09(83.78%) 0.000010696 - 4.934648206
202 RY*(14)C8 s(0.85%)p97.73(82.76%)d19.36(16.39%) 0.000010214 - 1.517026067
203 RY*(15)C8 s(50.07%)p0.27(13.67%)d0.72(36.26%) 0.000006973 - 2.465466389
204 RY*(16)C8 s(0.00%)p1.00(0.08%)d99.99(99.92%) 0.000001960 - 2.670385033
205 RY*(17)C8 s(0.00%)p1.00(96.71%)d0.03(3.29%) 0.000000752 - 0.319441323
206 RY*(18)C8 s(0.00%)p1.00(1.96%)d50.04(98.04%) 0.000000014 - 2.875671284
207 RY*(19)C8 s(0.00%)p1.00(97.96%)d0.02(2.04%) 0.000000098 - 2.741278971
208 RY*(20)C8 s(0.83%)p3.46(2.87%)d99.99(96.31%) 0.000003570 - 3.144688467
209 RY*(21)C8 s(5.79%)p13.86(80.29%)d2.40(13.92%) 0.000005758 - 1.928499748
210 RY*(22)C8 s(16.84%)p0.70(11.76%)d4.24(71.41%) 0.000004388 - 5.147378650
211 RY*(1)O9 s(8.67%)p10.05(87.12%)d0.49(4.21%) 0.001948503 - 1.010132190
212 RY*(2)O9 s(0.00%)p1.00(93.00%)d0.08(7.00%) 0.000838547 - 0.792783479
213 RY*(3)O9 s(10.33%)p4.08(42.13%)d4.60(47.54%) 0.000815086 - 1.339755321
214 RY*(4)O9 s(2.56%)p22.66(58.06%)d15.37(39.38%) 0.000242444 - 1.123524009
215 RY*(5)O9 s(0.00%)p1.00(3.62%)d26.64(96.38%) 0.000201779 - 1.510597858
216 RY*(6)O9 s(32.72%)p0.55(17.92%)d1.51(49.36%) 0.000119817 - 2.065408146
217 RY*(7)O9 s(10.62%)p6.00(63.68%)d2.42(25.70%) 0.000063687 - 1.870920358
218 RY*(8)O9 s(37.98%)p0.72(27.48%)d0.91(34.53%) 0.000026591 - 2.873201363
219 RY*(9)O9 s(0.00%)p1.00(80.07%)d0.25(19.93%) 0.000022053 - 1.061153629
220 RY*(10)O9 s(11.42%)p1.59(18.15%)d6.17(70.43%) 0.000010366 - 1.772815777
221 RY*(11)O9 s(69.16%)p0.19(12.93%)d0.26(17.92%) 0.000004571 - 2.146271218
222 RY*(12)O9 s(0.00%)p1.00(98.60%)d0.01(1.40%) 0.000000000 - 4.876793370
223 RY*(13)O9 s(4.04%)p20.66(83.53%)d3.07(12.43%) 0.000003210 - 4.527146834
224 RY*(14)O9 s(1.88%)p1.50(2.82%)d50.64(95.30%) 0.000001029 - 6.503001382
225 RY*(15)O9 s(0.00%)p1.00(19.51%)d4.13(80.49%) 0.000000013 - 1.452246022
226 RY*(16)O9 s(0.00%)p1.00(3.68%)d26.15(96.32%) 0.000000004 - 6.500227921
227 RY*(17)O9 s(99.74%)p0.00(0.15%)d0.00(0.11%) 0.000000027 - 49.158752315
228 RY*(18)O9 s(0.00%)p1.00(1.74%)d56.35(98.26%) 0.000000000 - 6.438235606
229 RY*(19)O9 s(6.64%)p12.10(80.36%)d1.96(13.00%) 0.000007113 - 1.251743531
230 RY*(20)O9 s(3.25%)p2.31(7.53%)d27.43(89.22%) 0.000000907 - 5.760002957
231 RY*(21)O9 s(0.39%)p99.99(98.56%)d2.66(1.05%) 0.000003804 - 5.265421128
232 RY*(22)O9 s(0.66%)p0.46(0.30%)d99.99(99.04%) 0.000000395 - 6.780521700
233 RY*(1)H10 s(91.06%)p0.10(8.94%) 0.001562400 - 1.543671985
234 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000601549 - 1.878088038
235 RY*(3)H10 s(73.43%)p0.36(26.57%) 0.000516539 - 1.491636839
236 RY*(4)H10 s(28.77%)p2.48(71.23%) 0.000263273 - 2.136511591
237 RY*(5)H10 s(6.78%)p13.75(93.22%) 0.000015971 - 2.622102955
238 RY*(1)O11 s(19.36%)p4.01(77.57%)d0.16(3.07%) 0.003646202 - 1.097371766
239 RY*(2)O11 s(0.00%)p1.00(91.50%)d0.09(8.50%) 0.000569270 - 1.110345525
240 RY*(3)O11 s(54.02%)p0.37(20.13%)d0.48(25.85%) 0.000320498 - 1.275531555
241 RY*(4)O11 s(0.00%)p1.00(6.97%)d13.35(93.03%) 0.000239264 - 1.571451707
242 RY*(5)O11 s(26.39%)p1.07(28.27%)d1.72(45.33%) 0.000188969 - 1.579550838
243 RY*(6)O11 s(15.11%)p4.52(68.36%)d1.09(16.53%) 0.000173838 - 1.265636220
244 RY*(7)O11 s(13.91%)p2.98(41.43%)d3.21(44.67%) 0.000147247 - 2.296853490
245 RY*(8)O11 s(6.21%)p8.79(54.60%)d6.31(39.19%) 0.000077618 - 1.599541461
246 RY*(9)O11 s(4.01%)p12.26(49.22%)d11.65(46.77%) 0.000042168 - 2.188819593
247 RY*(10)O11 s(0.00%)p1.00(88.40%)d0.13(11.60%) 0.000023318 - 1.094581025
248 RY*(11)O11 s(10.18%)p5.68(57.76%)d3.15(32.07%) 0.000013080 - 1.474463297
249 RY*(12)O11 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.000000001 - 4.975041508
250 RY*(13)O11 s(47.17%)p0.51(23.85%)d0.61(28.98%) 0.000005707 - 1.491354999
251 RY*(14)O11 s(0.07%)p29.26(1.96%)d99.99(97.97%) 0.000000659 - 6.734969265
252 RY*(15)O11 s(0.00%)p1.00(3.15%)d30.74(96.85%) 0.000000227 - 1.556262066
253 RY*(16)O11 s(0.00%)p1.00(5.84%)d16.12(94.16%) 0.000000062 - 6.412123099
254 RY*(17)O11 s(0.29%)p99.99(90.13%)d33.39(9.58%) 0.000001509 - 4.687742725
255 RY*(18)O11 s(0.00%)p1.00(4.58%)d20.85(95.42%) 0.000000014 - 6.420230447
256 RY*(19)O11 s(1.64%)p51.85(84.92%)d8.20(13.44%) 0.000001740 - 4.415188922
257 RY*(20)O11 s(1.71%)p0.89(1.52%)d56.73(96.77%) 0.000001916 - 6.521674137
258 RY*(21)O11 s(99.91%)p0.00(0.08%)d0.00(0.02%) 0.000000023 - 49.529071555
259 RY*(22)O11 s(0.04%)p29.49(1.12%)d99.99(98.84%) 0.000000166 - 6.713656248
260 RY*(1)H12 s(99.05%)p0.01(0.95%) 0.000623297 - 1.285958523
261 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000196606 - 1.925733100
262 RY*(3)H12 s(90.20%)p0.11(9.80%) 0.000183268 - 2.034556903
263 RY*(4)H12 s(1.13%)p87.81(98.87%) 0.000062654 - 2.618391953
264 RY*(5)H12 s(9.67%)p9.34(90.33%) 0.000040782 - 2.594201933
265 RY*(1)H13 s(98.51%)p0.02(1.49%) 0.000501468 - 1.142043802
266 RY*(2)H13 s(0.00%)p1.00(100.00%) 0.000202583 - 1.906689480
267 RY*(3)H13 s(93.57%)p0.07(6.43%) 0.000156667 - 2.145582924
268 RY*(4)H13 s(2.48%)p39.35(97.52%) 0.000047535 - 2.581361718
269 RY*(5)H13 s(5.48%)p17.23(94.52%) 0.000041020 - 2.616776938
270 RY*(1)H14 s(97.71%)p0.02(2.29%) 0.000459946 - 1.144221859
271 RY*(2)H14 s(0.00%)p1.00(100.00%) 0.000194204 - 1.902925009
272 RY*(3)H14 s(93.39%)p0.07(6.61%) 0.000156401 - 2.148370347
273 RY*(4)H14 s(0.00%)p1.00(100.00%) 0.000050072 - 2.540652835
274 RY*(5)H14 s(8.93%)p10.19(91.07%) 0.000038078 - 2.603286506
275 RY*(1)H15 s(98.52%)p0.02(1.48%) 0.000491872 - 1.139982308
276 RY*(2)H15 s(0.00%)p1.00(100.00%) 0.000201558 - 1.908008848
277 RY*(3)H15 s(93.60%)p0.07(6.40%) 0.000158539 - 2.143200749
278 RY*(4)H15 s(0.08%)p99.99(99.92%) 0.000050736 - 2.547331145
279 RY*(5)H15 s(7.84%)p11.75(92.16%) 0.000037067 - 2.651438611

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1063, 1064 1.979518643 - -0.711773010
2 BD(1)C1-C6 1065, 1066 1.978888567 - -0.713679252
3 BD(2)C1-C6 1067, 1068 1.648716048 - -0.263481754
4 BD(1)C1-H15 1069, 1070 1.979426699 - -0.527212501
5 BD(1)C2-C3 1071, 1072 1.979546218 - -0.712693783
6 BD(2)C2-C3 1073, 1074 1.644916074 - -0.264730565
7 BD(1)C2-H14 1075, 1076 1.979798355 - -0.530084506
8 BD(1)C3-C4 1077, 1078 1.978733150 - -0.713837773
9 BD(1)C3-H13 1079, 1080 1.979336915 - -0.527859887
10 BD(1)C4-C5 1081, 1082 1.974641805 - -0.711177493
11 BD(2)C4-C5 1083, 1084 1.641160251 - -0.265522447
12 BD(1)C4-H12 1085, 1086 1.978197870 - -0.527520990
13 BD(1)C5-C6 1087, 1088 1.972562726 - -0.706688147
14 BD(1)C5-C8 1089, 1090 1.974529824 - -0.679113759
15 BD(1)C6-H7 1091, 1092 1.977841292 - -0.522795041
16 BD(1)C8-O9 1093, 1094 1.995144580 - -0.937046263
17 BD(1)C8-O11 1095, 1096 1.995247639 - -1.095590961
18 BD(2)C8-O11 1097, 1098 1.984428547 - -0.394753016
19 BD(1)O9-H10 1099, 1100 1.987212235 - -0.762146360
20 CR(1)C1 1101 1.999153406 - -10.043024567
21 CR(1)C2 1102 1.999152870 - -10.047541416
22 CR(1)C3 1103 1.999154458 - -10.043593735
23 CR(1)C4 1104 1.999081041 - -10.044521892
24 CR(1)C5 1105 1.998886696 - -10.056592109
25 CR(1)C6 1106 1.999079029 - -10.042062714
26 CR(1)C8 1107 1.999303193 - -10.196524842
27 CR(1)O9 1108 1.999751890 - -18.967537435
28 CR(1)O11 1109 1.999739128 - -18.852288003
29 LP(1)O9 1110 1.978985801 - -0.642115310
30 LP(2)O9 1111 1.832834523 - -0.349327485
31 LP(1)O11 1112 1.980003140 - -0.709057651
32 LP(2)O11 1113 1.852735147 - -0.276873922
33 RY*(1)C1 1114 0.006361305 - 1.259261224
34 RY*(2)C1 1115 0.002155355 - 1.326530943
35 RY*(3)C1 1116 0.000826766 - 0.440188450
36 RY*(4)C1 1117 0.000728864 - 1.707390876
37 RY*(5)C1 1118 0.000572670 - 1.872146372
38 RY*(6)C1 1119 0.000329128 - 2.880702778
39 RY*(7)C1 1120 0.000164923 - 2.668686894
40 RY*(8)C1 1121 0.000113500 - 1.715939808
41 RY*(9)C1 1122 0.000072205 - 1.466567090
42 RY*(10)C1 1123 0.000044024 - 3.217337440
43 RY*(11)C1 1124 0.000025713 - 1.365358360
44 RY*(12)C1 1125 0.000000427 - 2.656954575
45 RY*(13)C1 1126 0.000002533 - 20.079426871
46 RY*(14)C1 1127 0.000009802 - 2.206930533
47 RY*(15)C1 1128 0.000000004 - 1.105853848
48 RY*(16)C1 1129 0.000000055 - 3.281001691
49 RY*(17)C1 1130 0.000007283 - 1.016482272
50 RY*(18)C1 1131 0.000009672 - 3.079163669
51 RY*(19)C1 1132 0.000007652 - 2.122701622
52 RY*(20)C1 1133 0.000009381 - 2.462828522
53 RY*(21)C1 1134 0.000000161 - 0.555564607
54 RY*(22)C1 1135 0.000002898 - 3.321717987
55 RY*(1)C2 1136 0.006568325 - 1.243029464
56 RY*(2)C2 1137 0.002191838 - 1.334268937
57 RY*(3)C2 1138 0.000988524 - 1.646654983
58 RY*(4)C2 1139 0.000768159 - 0.459282966
59 RY*(5)C2 1140 0.000699803 - 1.369573951
60 RY*(6)C2 1141 0.000375380 - 2.977769941
61 RY*(7)C2 1142 0.000163653 - 2.599591785
62 RY*(8)C2 1143 0.000121563 - 1.274299508
63 RY*(9)C2 1144 0.000050703 - 2.871695363
64 RY*(10)C2 1145 0.000036742 - 2.004775053
65 RY*(11)C2 1146 0.000010441 - 1.802856328
66 RY*(12)C2 1147 0.000012818 - 2.805361725
67 RY*(13)C2 1148 0.000000416 - 0.366556501
68 RY*(14)C2 1149 0.000002040 - 20.238531704
69 RY*(15)C2 1150 0.000003150 - 0.876903152
70 RY*(16)C2 1151 0.000000578 - 1.460916454
71 RY*(17)C2 1152 0.000000289 - 1.230775351
72 RY*(18)C2 1153 0.000000198 - 2.984339747
73 RY*(19)C2 1154 0.000009917 - 3.151262706
74 RY*(20)C2 1155 0.000003360 - 2.818250130
75 RY*(21)C2 1156 0.000000007 - 2.769115329
76 RY*(22)C2 1157 0.000002585 - 3.426851820
77 RY*(1)C3 1158 0.006470064 - 1.255559203
78 RY*(2)C3 1159 0.002147510 - 1.320242340
79 RY*(3)C3 1160 0.000881197 - 0.451081420
80 RY*(4)C3 1161 0.000752370 - 1.747958782
81 RY*(5)C3 1162 0.000575735 - 1.799833146
82 RY*(6)C3 1163 0.000326914 - 2.976377200
83 RY*(7)C3 1164 0.000171295 - 2.683114874
84 RY*(8)C3 1165 0.000114596 - 1.592490402
85 RY*(9)C3 1166 0.000074302 - 1.488152622
86 RY*(10)C3 1167 0.000043627 - 2.947696351
87 RY*(11)C3 1168 0.000031098 - 1.118780201
88 RY*(12)C3 1169 0.000010974 - 2.983805814
89 RY*(13)C3 1170 0.000011863 - 1.978935960
90 RY*(14)C3 1171 0.000014640 - 2.277413100
91 RY*(15)C3 1172 0.000016060 - 3.212777777
92 RY*(16)C3 1173 0.000000070 - 3.082882476
93 RY*(17)C3 1174 0.000000444 - 2.761037895
94 RY*(18)C3 1175 0.000008983 - 1.931147441
95 RY*(19)C3 1176 0.000000570 - 18.997097675
96 RY*(20)C3 1177 0.000000210 - 0.630114310
97 RY*(21)C3 1178 0.000000002 - 1.256884113
98 RY*(22)C3 1179 0.000000466 - 3.281798920
99 RY*(1)C4 1180 0.006655886 - 1.280348611
100 RY*(2)C4 1181 0.002411535 - 1.182869000
101 RY*(3)C4 1182 0.001053431 - 0.479671015
102 RY*(4)C4 1183 0.000882835 - 1.813584333
103 RY*(5)C4 1184 0.000682152 - 1.576693337
104 RY*(6)C4 1185 0.000406053 - 2.828861002
105 RY*(7)C4 1186 0.000348939 - 1.803086326
106 RY*(8)C4 1187 0.000173402 - 1.681772167
107 RY*(9)C4 1188 0.000140308 - 1.833172336
108 RY*(10)C4 1189 0.000106854 - 0.966333277
109 RY*(11)C4 1190 0.000114124 - 1.848398228
110 RY*(12)C4 1191 0.000053158 - 3.706130215
111 RY*(13)C4 1192 0.000035372 - 2.543974680
112 RY*(14)C4 1193 0.000019883 - 0.826411808
113 RY*(15)C4 1194 0.000003796 - 19.754750865
114 RY*(16)C4 1195 0.000010406 - 1.927805503
115 RY*(17)C4 1196 -0.000000000 - 2.798453318
116 RY*(18)C4 1197 -0.000000000 - 1.237307017
117 RY*(19)C4 1198 0.000007471 - 3.085031065
118 RY*(20)C4 1199 -0.000000000 - 3.220160455
119 RY*(21)C4 1200 0.000006107 - 2.697793335
120 RY*(22)C4 1201 0.000002098 - 3.416533097
121 RY*(1)C5 1202 0.007161573 - 1.348448413
122 RY*(2)C5 1203 0.005721574 - 1.303006033
123 RY*(3)C5 1204 0.001045116 - 2.168916716
124 RY*(4)C5 1205 0.000868486 - 0.640813993
125 RY*(5)C5 1206 0.000762136 - 1.692054661
126 RY*(6)C5 1207 0.000670980 - 2.585390831
127 RY*(7)C5 1208 0.000508023 - 2.190030859
128 RY*(8)C5 1209 0.000404266 - 1.407163399
129 RY*(9)C5 1210 0.000229157 - 2.205968348
130 RY*(10)C5 1211 0.000160773 - 2.013204524
131 RY*(11)C5 1212 0.000149225 - 3.514683098
132 RY*(12)C5 1213 0.000106164 - 2.496766538
133 RY*(13)C5 1214 0.000076534 - 2.208368510
134 RY*(14)C5 1215 0.000056921 - 2.340185540
135 RY*(15)C5 1216 0.000042286 - 3.029194460
136 RY*(16)C5 1217 0.000032914 - 2.936809059
137 RY*(17)C5 1218 0.000019853 - 1.308510865
138 RY*(18)C5 1219 -0.000000000 - 2.230303885
139 RY*(19)C5 1220 -0.000000000 - 2.675810271
140 RY*(20)C5 1221 0.000000716 - 19.601423516
141 RY*(21)C5 1222 -0.000000000 - 0.602459944
142 RY*(22)C5 1223 0.000001234 - 3.384812020
143 RY*(1)C6 1224 0.006916004 - 1.292228368
144 RY*(2)C6 1225 0.002497645 - 1.075797261
145 RY*(3)C6 1226 0.000992293 - 0.469201741
146 RY*(4)C6 1227 0.000917150 - 1.778055614
147 RY*(5)C6 1228 0.000638890 - 2.293621468
148 RY*(6)C6 1229 0.000388171 - 2.841200262
149 RY*(7)C6 1230 0.000306056 - 1.518252521
150 RY*(8)C6 1231 0.000166753 - 1.458731952
151 RY*(9)C6 1232 0.000144744 - 2.232083225
152 RY*(10)C6 1233 0.000088846 - 1.895297744
153 RY*(11)C6 1234 0.000086042 - 0.993093976
154 RY*(12)C6 1235 0.000060422 - 3.443191852
155 RY*(13)C6 1236 0.000030247 - 1.082789962
156 RY*(14)C6 1237 0.000038488 - 2.109648066
157 RY*(15)C6 1238 0.000004870 - 2.889797378
158 RY*(16)C6 1239 0.000011810 - 2.672597717
159 RY*(17)C6 1240 -0.000000000 - 2.716690957
160 RY*(18)C6 1241 -0.000000000 - 1.520988248
161 RY*(19)C6 1242 -0.000000000 - 2.739643381
162 RY*(20)C6 1243 0.000008278 - 2.291168932
163 RY*(21)C6 1244 0.000004080 - 19.834042299
164 RY*(22)C6 1245 0.000002436 - 3.489470890
165 RY*(1)H7 1246 0.000736653 - 1.272238981
166 RY*(2)H7 1247 0.000189880 - 1.929431023
167 RY*(3)H7 1248 0.000169749 - 2.112507660
168 RY*(4)H7 1249 0.000065350 - 2.607853766
169 RY*(5)H7 1250 0.000038079 - 2.532082658
170 RY*(1)C8 1251 0.017916875 - 1.228049417
171 RY*(2)C8 1252 0.006536397 - 1.602965833
172 RY*(3)C8 1253 0.002328778 - 2.083100375
173 RY*(4)C8 1254 0.002127642 - 2.566747228
174 RY*(5)C8 1255 0.001051021 - 1.835833066
175 RY*(6)C8 1256 0.000813725 - 2.585911795
176 RY*(7)C8 1257 0.000760771 - 1.215048486
177 RY*(8)C8 1258 0.000256927 - 3.139867006
178 RY*(9)C8 1259 0.000129441 - 3.440534670
179 RY*(10)C8 1260 0.000050191 - 1.864523189
180 RY*(11)C8 1261 0.000036455 - 15.404566132
181 RY*(12)C8 1262 0.000034562 - 0.832921013
182 RY*(13)C8 1263 0.000010696 - 4.934648206
183 RY*(14)C8 1264 0.000010214 - 1.517026067
184 RY*(15)C8 1265 0.000006973 - 2.465466389
185 RY*(16)C8 1266 0.000001960 - 2.670385033
186 RY*(17)C8 1267 0.000000752 - 0.319441323
187 RY*(18)C8 1268 0.000000014 - 2.875671284
188 RY*(19)C8 1269 0.000000098 - 2.741278971
189 RY*(20)C8 1270 0.000003570 - 3.144688467
190 RY*(21)C8 1271 0.000005758 - 1.928499748
191 RY*(22)C8 1272 0.000004388 - 5.147378650
192 RY*(1)O9 1273 0.001948503 - 1.010132190
193 RY*(2)O9 1274 0.000838547 - 0.792783479
194 RY*(3)O9 1275 0.000815086 - 1.339755321
195 RY*(4)O9 1276 0.000242444 - 1.123524009
196 RY*(5)O9 1277 0.000201779 - 1.510597858
197 RY*(6)O9 1278 0.000119817 - 2.065408146
198 RY*(7)O9 1279 0.000063687 - 1.870920358
199 RY*(8)O9 1280 0.000026591 - 2.873201363
200 RY*(9)O9 1281 0.000022053 - 1.061153629
201 RY*(10)O9 1282 0.000010366 - 1.772815777
202 RY*(11)O9 1283 0.000004571 - 2.146271218
203 RY*(12)O9 1284 0.000000000 - 4.876793370
204 RY*(13)O9 1285 0.000003210 - 4.527146834
205 RY*(14)O9 1286 0.000001029 - 6.503001382
206 RY*(15)O9 1287 0.000000013 - 1.452246022
207 RY*(16)O9 1288 0.000000004 - 6.500227921
208 RY*(17)O9 1289 0.000000027 - 49.158752315
209 RY*(18)O9 1290 0.000000000 - 6.438235606
210 RY*(19)O9 1291 0.000007113 - 1.251743531
211 RY*(20)O9 1292 0.000000907 - 5.760002957
212 RY*(21)O9 1293 0.000003804 - 5.265421128
213 RY*(22)O9 1294 0.000000395 - 6.780521700
214 RY*(1)H10 1295 0.001562400 - 1.543671985
215 RY*(2)H10 1296 0.000601549 - 1.878088038
216 RY*(3)H10 1297 0.000516539 - 1.491636839
217 RY*(4)H10 1298 0.000263273 - 2.136511591
218 RY*(5)H10 1299 0.000015971 - 2.622102955
219 RY*(1)O11 1300 0.003646202 - 1.097371766
220 RY*(2)O11 1301 0.000569270 - 1.110345525
221 RY*(3)O11 1302 0.000320498 - 1.275531555
222 RY*(4)O11 1303 0.000239264 - 1.571451707
223 RY*(5)O11 1304 0.000188969 - 1.579550838
224 RY*(6)O11 1305 0.000173838 - 1.265636220
225 RY*(7)O11 1306 0.000147247 - 2.296853490
226 RY*(8)O11 1307 0.000077618 - 1.599541461
227 RY*(9)O11 1308 0.000042168 - 2.188819593
228 RY*(10)O11 1309 0.000023318 - 1.094581025
229 RY*(11)O11 1310 0.000013080 - 1.474463297
230 RY*(12)O11 1311 0.000000001 - 4.975041508
231 RY*(13)O11 1312 0.000005707 - 1.491354999
232 RY*(14)O11 1313 0.000000659 - 6.734969265
233 RY*(15)O11 1314 0.000000227 - 1.556262066
234 RY*(16)O11 1315 0.000000062 - 6.412123099
235 RY*(17)O11 1316 0.000001509 - 4.687742725
236 RY*(18)O11 1317 0.000000014 - 6.420230447
237 RY*(19)O11 1318 0.000001740 - 4.415188922
238 RY*(20)O11 1319 0.000001916 - 6.521674137
239 RY*(21)O11 1320 0.000000023 - 49.529071555
240 RY*(22)O11 1321 0.000000166 - 6.713656248
241 RY*(1)H12 1322 0.000623297 - 1.285958523
242 RY*(2)H12 1323 0.000196606 - 1.925733100
243 RY*(3)H12 1324 0.000183268 - 2.034556903
244 RY*(4)H12 1325 0.000062654 - 2.618391953
245 RY*(5)H12 1326 0.000040782 - 2.594201933
246 RY*(1)H13 1327 0.000501468 - 1.142043802
247 RY*(2)H13 1328 0.000202583 - 1.906689480
248 RY*(3)H13 1329 0.000156667 - 2.145582924
249 RY*(4)H13 1330 0.000047535 - 2.581361718
250 RY*(5)H13 1331 0.000041020 - 2.616776938
251 RY*(1)H14 1332 0.000459946 - 1.144221859
252 RY*(2)H14 1333 0.000194204 - 1.902925009
253 RY*(3)H14 1334 0.000156401 - 2.148370347
254 RY*(4)H14 1335 0.000050072 - 2.540652835
255 RY*(5)H14 1336 0.000038078 - 2.603286506
256 RY*(1)H15 1337 0.000491872 - 1.139982308
257 RY*(2)H15 1338 0.000201558 - 1.908008848
258 RY*(3)H15 1339 0.000158539 - 2.143200749
259 RY*(4)H15 1340 0.000050736 - 2.547331145
260 RY*(5)H15 1341 0.000037067 - 2.651438611
261 BD*(1)C1-C2 0.016499337 - 0.557016262
262 BD*(1)C1-C6 0.015027231 - 0.567089298
263 BD*(2)C1-C6 0.293695020 - 0.020732940
264 BD*(1)C1-H15 0.014139547 - 0.424094840
265 BD*(1)C2-C3 0.016349380 - 0.557891215
266 BD*(2)C2-C3 0.321948934 - 0.016446784
267 BD*(1)C2-H14 0.013830950 - 0.422867437
268 BD*(1)C3-C4 0.015734366 - 0.563886397
269 BD*(1)C3-H13 0.014049253 - 0.422930160
270 BD*(1)C4-C5 0.022877854 - 0.551090718
271 BD*(2)C4-C5 0.371396475 - 0.016466468
272 BD*(1)C4-H12 0.013365740 - 0.431352951
273 BD*(1)C5-C6 0.021654492 - 0.552955450
274 BD*(1)C5-C8 0.066048471 - 0.413101095
275 BD*(1)C6-H7 0.014035259 - 0.433976757
276 BD*(1)C8-O9 0.098192188 - 0.322660950
277 BD*(1)C8-O11 0.018499698 - 0.602264012
278 BD*(2)C8-O11 0.245790514 - -0.005850144
279 BD*(1)O9-H10 0.009710304 - 0.376652510

Quote

THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS