WebMO Job Summary

385079: C8H8O2 4'-methoxybenzaldehyde, 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 C8H8O2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -460.240415843 Hartree
Dipole Moment 4.2977 Debye
Server class (386662)
CPU time 412.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.1957578 0.13995541542
b 0.7159862 0.02388272890
c 0.6140111 0.02048120570

Partial Charges

Atom Symbol Charge
1 C -0.145528  
2 O -0.437060  
3 C 0.227712  
4 C 0.208183  
5 C -0.514782  
6 C 0.694528  
7 C -0.519944  
8 C -0.112076  
9 H 0.095985  
10 H 0.093999  
11 C 0.113417  
12 O -0.412956  
13 H 0.076894  
14 H 0.121136  
15 H 0.091719  
16 H 0.141893  
17 H 0.138440  
18 H 0.138440  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.17827
2 - 2 - -19.11561
3 - 2 - -10.25915
4 - 2 - -10.25641
5 - 2 - -10.24155
6 - 2 - -10.19775
7 - 2 - -10.19475
8 - 2 - -10.19189
9 - 2 - -10.18779
10 - 2 - -10.18684
11 - 2 - -1.09304
12 - 2 - -1.04507
13 - 2 - -0.87866
14 - 2 - -0.78748
15 - 2 - -0.77435
16 - 2 - -0.72651
17 - 2 - -0.65191
18 - 2 - -0.62888
19 - 2 - -0.58364
20 - 2 - -0.55555
21 - 2 - -0.51888
22 - 2 - -0.49213
23 - 2 - -0.49072
24 - 2 - -0.46832
25 - 2 - -0.44989
26 - 2 - -0.4459
27 - 2 - -0.42844
28 - 2 - -0.41542
29 - 2 - -0.40598
30 - 2 - -0.38996
31 - 2 - -0.38266
32 - 2 - -0.34989
33 - 2 - -0.33969
34 - 2 - -0.27919
35 - 2 - -0.26084
36 - 2 - -0.24679
37 - 0 - -0.06758
38 - 0 - -0.03128
39 - 0 - -0.00638
40 - 0 - 0.00824
41 - 0 - 0.01704
42 - 0 - 0.02086
43 - 0 - 0.02508
44 - 0 - 0.03347
45 - 0 - 0.03929
46 - 0 - 0.04651
47 - 0 - 0.05755
48 - 0 - 0.06274
49 - 0 - 0.06396
50 - 0 - 0.08037
51 - 0 - 0.08193
52 - 0 - 0.09276
53 - 0 - 0.094
54 - 0 - 0.10651
55 - 0 - 0.11723
56 - 0 - 0.12433
57 - 0 - 0.13181
58 - 0 - 0.13475
59 - 0 - 0.13691
60 - 0 - 0.14111
61 - 0 - 0.14501
62 - 0 - 0.1501
63 - 0 - 0.16035
64 - 0 - 0.16481
65 - 0 - 0.17344
66 - 0 - 0.17428
67 - 0 - 0.18361
68 - 0 - 0.18938
69 - 0 - 0.1986
70 - 0 - 0.20195
71 - 0 - 0.20582
72 - 0 - 0.20759
73 - 0 - 0.21657
74 - 0 - 0.21826
75 - 0 - 0.22236
76 - 0 - 0.23292
77 - 0 - 0.24294
78 - 0 - 0.24876
79 - 0 - 0.26445
80 - 0 - 0.26493
81 - 0 - 0.27172
82 - 0 - 0.27623
83 - 0 - 0.28091
84 - 0 - 0.28381
85 - 0 - 0.29514
86 - 0 - 0.30608
87 - 0 - 0.31897
88 - 0 - 0.32214
89 - 0 - 0.3326
90 - 0 - 0.33681
91 - 0 - 0.34687
92 - 0 - 0.35406
93 - 0 - 0.37733
94 - 0 - 0.39893
95 - 0 - 0.40952
96 - 0 - 0.40987
97 - 0 - 0.45693
98 - 0 - 0.46459
99 - 0 - 0.47734
100 - 0 - 0.48306
101 - 0 - 0.49723
102 - 0 - 0.50572
103 - 0 - 0.50947
104 - 0 - 0.50983
105 - 0 - 0.51505
106 - 0 - 0.52675
107 - 0 - 0.53431
108 - 0 - 0.55273
109 - 0 - 0.56233
110 - 0 - 0.56893
111 - 0 - 0.5814
112 - 0 - 0.5846
113 - 0 - 0.59326
114 - 0 - 0.59636
115 - 0 - 0.61401
116 - 0 - 0.63012
117 - 0 - 0.6341
118 - 0 - 0.6488
119 - 0 - 0.6511
120 - 0 - 0.66937
121 - 0 - 0.67917
122 - 0 - 0.68461
123 - 0 - 0.69023
124 - 0 - 0.69862
125 - 0 - 0.71461
126 - 0 - 0.72812
127 - 0 - 0.74174
128 - 0 - 0.74698
129 - 0 - 0.75518
130 - 0 - 0.7643
131 - 0 - 0.78096
132 - 0 - 0.80332
133 - 0 - 0.80942
134 - 0 - 0.81167
135 - 0 - 0.81934
136 - 0 - 0.82818
137 - 0 - 0.84448
138 - 0 - 0.85525
139 - 0 - 0.86702
140 - 0 - 0.87509
141 - 0 - 0.89547
142 - 0 - 0.90882
143 - 0 - 0.93457
144 - 0 - 0.95661
145 - 0 - 0.96678
146 - 0 - 0.99652
147 - 0 - 1.01006
148 - 0 - 1.01736
149 - 0 - 1.04817
150 - 0 - 1.0694
151 - 0 - 1.07638
152 - 0 - 1.08956
153 - 0 - 1.11983
154 - 0 - 1.12734
155 - 0 - 1.1396
156 - 0 - 1.15376
157 - 0 - 1.16104
158 - 0 - 1.18146
159 - 0 - 1.20259
160 - 0 - 1.2049
161 - 0 - 1.21761
162 - 0 - 1.23158
163 - 0 - 1.24646
164 - 0 - 1.27377
165 - 0 - 1.31003
166 - 0 - 1.32592
167 - 0 - 1.3267
168 - 0 - 1.3329
169 - 0 - 1.34082
170 - 0 - 1.36754
171 - 0 - 1.38561
172 - 0 - 1.40929
173 - 0 - 1.41988
174 - 0 - 1.45102
175 - 0 - 1.45961
176 - 0 - 1.49352
177 - 0 - 1.51315
178 - 0 - 1.55239
179 - 0 - 1.56076
180 - 0 - 1.57949
181 - 0 - 1.61318
182 - 0 - 1.64523
183 - 0 - 1.64701
184 - 0 - 1.65999
185 - 0 - 1.70474
186 - 0 - 1.72107
187 - 0 - 1.74554
188 - 0 - 1.76663
189 - 0 - 1.78362
190 - 0 - 1.78932
191 - 0 - 1.81666
192 - 0 - 1.84518
193 - 0 - 1.85522
194 - 0 - 1.89887
195 - 0 - 1.90585
196 - 0 - 1.93806
197 - 0 - 1.96231
198 - 0 - 1.99177
199 - 0 - 2.07663
200 - 0 - 2.09376
201 - 0 - 2.14633
202 - 0 - 2.15995
203 - 0 - 2.18201
204 - 0 - 2.20342
205 - 0 - 2.22654
206 - 0 - 2.27057
207 - 0 - 2.30816
208 - 0 - 2.33604
209 - 0 - 2.35944
210 - 0 - 2.37616
211 - 0 - 2.39405
212 - 0 - 2.47304
213 - 0 - 2.49643
214 - 0 - 2.54916
215 - 0 - 2.5929
216 - 0 - 2.60987
217 - 0 - 2.62516
218 - 0 - 2.63567
219 - 0 - 2.64962
220 - 0 - 2.6977
221 - 0 - 2.72872
222 - 0 - 2.7369
223 - 0 - 2.74285
224 - 0 - 2.75583
225 - 0 - 2.78284
226 - 0 - 2.80241
227 - 0 - 2.83179
228 - 0 - 2.8648
229 - 0 - 2.87073
230 - 0 - 2.88759
231 - 0 - 2.90999
232 - 0 - 2.95933
233 - 0 - 3.02434
234 - 0 - 3.06377
235 - 0 - 3.0649
236 - 0 - 3.09513
237 - 0 - 3.09983
238 - 0 - 3.10213
239 - 0 - 3.12461
240 - 0 - 3.15682
241 - 0 - 3.16502
242 - 0 - 3.21902
243 - 0 - 3.24541
244 - 0 - 3.25491
245 - 0 - 3.29062
246 - 0 - 3.3121
247 - 0 - 3.31981
248 - 0 - 3.32772
249 - 0 - 3.32779
250 - 0 - 3.35384
251 - 0 - 3.37566
252 - 0 - 3.38403
253 - 0 - 3.39442
254 - 0 - 3.41775
255 - 0 - 3.45831
256 - 0 - 3.46769
257 - 0 - 3.47034
258 - 0 - 3.50234
259 - 0 - 3.54607
260 - 0 - 3.54895
261 - 0 - 3.57075
262 - 0 - 3.58762
263 - 0 - 3.59388
264 - 0 - 3.60133
265 - 0 - 3.60751
266 - 0 - 3.62534
267 - 0 - 3.6564
268 - 0 - 3.68057
269 - 0 - 3.73095
270 - 0 - 3.74019
271 - 0 - 3.76294
272 - 0 - 3.79171
273 - 0 - 3.82131
274 - 0 - 3.85869
275 - 0 - 3.91039
276 - 0 - 3.93385
277 - 0 - 3.94378
278 - 0 - 3.96504
279 - 0 - 3.98674
280 - 0 - 4.02751
281 - 0 - 4.06053
282 - 0 - 4.10659
283 - 0 - 4.12765
284 - 0 - 4.15477
285 - 0 - 4.18358
286 - 0 - 4.255
287 - 0 - 4.45664
288 - 0 - 4.54145
289 - 0 - 4.67333
290 - 0 - 4.79984
291 - 0 - 4.89981
292 - 0 - 5.01685
293 - 0 - 5.04565
294 - 0 - 5.23569
295 - 0 - 5.27243
296 - 0 - 5.48623
297 - 0 - 5.89168
298 - 0 - 6.0512
299 - 0 - 6.79823
300 - 0 - 6.86746
301 - 0 - 6.96362
302 - 0 - 7.01561
303 - 0 - 7.02331
304 - 0 - 7.06212
305 - 0 - 7.22345
306 - 0 - 7.25548
307 - 0 - 7.43307
308 - 0 - 7.50108
309 - 0 - 23.71343
310 - 0 - 23.95825
311 - 0 - 23.97973
312 - 0 - 24.02939
313 - 0 - 24.068
314 - 0 - 24.12383
315 - 0 - 24.16817
316 - 0 - 24.17849
317 - 0 - 50.00088
318 - 0 - 50.03146
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.20407  
2 O -0.53667  
3 C 0.35619  
4 C -0.28841  
5 C -0.12346  
6 C -0.20041  
7 C -0.14409  
8 C -0.24795  
9 H 0.22175  
10 H 0.20916  
11 C 0.42458  
12 O -0.55236  
13 H 0.10340  
14 H 0.22735  
15 H 0.21482  
16 H 0.19361  
17 H 0.17329  
18 H 0.17329  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999246678 - -10.117767294
2 C1 Val(2S) 1.083254556 - -0.291999230
3 C1 Ryd(4S) 0.001810515 - 0.891894768
4 C1 Ryd(3S) 0.000041767 - 0.861019458
5 C1 Ryd(5S) 0.000003310 - 23.296969427
6 C1 Val(2p) 1.204432018 - -0.132804577
7 C1 Ryd(3p) 0.002337690 - 0.818455887
8 C1 Ryd(4p) 0.000352074 - 0.974883963
9 C1 Ryd(5p) 0.000033434 - 2.212868109
10 C1 Val(2p) 0.717947110 - -0.093006412
11 C1 Ryd(3p) 0.002977479 - 0.642715408
12 C1 Ryd(4p) 0.000099999 - 0.942509222
13 C1 Ryd(5p) 0.000050720 - 2.239403788
14 C1 Val(2p) 1.185414653 - -0.129586099
15 C1 Ryd(3p) 0.000329465 - 0.620589129
16 C1 Ryd(4p) 0.000452085 - 0.883538600
17 C1 Ryd(5p) 0.000034841 - 2.237104974
18 C1 Ryd(3d) 0.000992534 - 2.504044433
19 C1 Ryd(4d) 0.000114776 - 2.568140500
20 C1 Ryd(4d) 0.000440143 - 2.495653241
21 C1 Ryd(3d) 0.000168489 - 2.452875216
22 C1 Ryd(4d) 0.001417177 - 2.550410876
23 C1 Ryd(3d) 0.000106473 - 2.269661523
24 C1 Ryd(4d) 0.001087990 - 2.929305764
25 C1 Ryd(3d) 0.000116615 - 2.615765394
26 C1 Ryd(4d) 0.000655237 - 2.693727969
27 C1 Ryd(3d) 0.000148473 - 2.667316245
28 O2 Cor(1S) 1.999701895 - -18.975232095
29 O2 Val(2S) 1.587519793 - -0.886341534
30 O2 Ryd(3S) 0.002573422 - 1.346151805
31 O2 Ryd(4S) 0.000042141 - 1.374743412
32 O2 Ryd(5S) 0.000000467 - 49.308852797
33 O2 Val(2p) 1.642456539 - -0.351713116
34 O2 Ryd(3p) 0.003381593 - 0.664283258
35 O2 Ryd(4p) 0.000876540 - 0.792331888
36 O2 Ryd(5p) 0.000078501 - 5.080346033
37 O2 Val(2p) 1.455998857 - -0.329628636
38 O2 Ryd(4p) 0.002469972 - 1.159769936
39 O2 Ryd(3p) 0.000669994 - 1.004197227
40 O2 Ryd(5p) 0.000039996 - 5.101607604
41 O2 Val(2p) 1.825279014 - -0.333300447
42 O2 Ryd(3p) 0.003181660 - 0.569025848
43 O2 Ryd(4p) 0.000308814 - 0.706621877
44 O2 Ryd(5p) 0.000002627 - 4.926705273
45 O2 Ryd(3d) 0.002898337 - 1.938552892
46 O2 Ryd(4d) 0.000106546 - 7.025289796
47 O2 Ryd(3d) 0.002234407 - 1.695112421
48 O2 Ryd(4d) 0.000021433 - 6.862683752
49 O2 Ryd(3d) 0.000701181 - 1.581977951
50 O2 Ryd(4d) 0.000084082 - 6.828333387
51 O2 Ryd(3d) 0.003745266 - 2.124582831
52 O2 Ryd(4d) 0.000062457 - 7.121451277
53 O2 Ryd(3d) 0.002228745 - 1.796791827
54 O2 Ryd(4d) 0.000007249 - 6.898796614
55 C3 Cor(1S) 1.998812609 - -10.124795502
56 C3 Val(2S) 0.829475921 - -0.152345511
57 C3 Ryd(3S) 0.000813926 - 1.264758589
58 C3 Ryd(4S) 0.000099760 - 4.327943964
59 C3 Ryd(5S) 0.000018121 - 17.381326924
60 C3 Val(2p) 0.838794624 - -0.046895867
61 C3 Ryd(4p) 0.009112067 - 1.202841940
62 C3 Ryd(3p) 0.000152742 - 0.902449617
63 C3 Ryd(5p) 0.000087888 - 3.035554796
64 C3 Val(2p) 1.010101811 - -0.077584895
65 C3 Ryd(4p) 0.003824932 - 1.268855452
66 C3 Ryd(3p) 0.000264346 - 0.691154043
67 C3 Ryd(5p) 0.000141394 - 2.955375567
68 C3 Val(2p) 0.944486158 - -0.135858308
69 C3 Ryd(4p) 0.000567053 - 0.608050200
70 C3 Ryd(3p) 0.000218650 - 0.556070317
71 C3 Ryd(5p) 0.000054360 - 2.568937025
72 C3 Ryd(3d) 0.001033278 - 2.623570935
73 C3 Ryd(4d) 0.000763059 - 3.485613820
74 C3 Ryd(3d) 0.001075233 - 1.971691098
75 C3 Ryd(4d) 0.000096712 - 2.605067496
76 C3 Ryd(3d) 0.000703210 - 1.925896583
77 C3 Ryd(4d) 0.000077349 - 2.571229867
78 C3 Ryd(3d) 0.000863696 - 2.648517300
79 C3 Ryd(4d) 0.000638079 - 3.653616929
80 C3 Ryd(3d) 0.000986524 - 2.346437256
81 C3 Ryd(4d) 0.000548482 - 2.887463567
82 C4 Cor(1S) 1.999046728 - -10.045350655
83 C4 Val(2S) 0.948234417 - -0.183031789
84 C4 Ryd(3S) 0.001196732 - 1.322788124
85 C4 Ryd(4S) 0.000078838 - 1.393610033
86 C4 Ryd(5S) 0.000014555 - 20.841367134
87 C4 Val(2p) 1.071567251 - -0.075541711
88 C4 Ryd(4p) 0.003178545 - 1.024253740
89 C4 Ryd(3p) 0.000384967 - 0.753788281
90 C4 Ryd(5p) 0.000188863 - 3.333766876
91 C4 Val(2p) 1.182809127 - -0.079471569
92 C4 Ryd(4p) 0.004532087 - 1.257774477
93 C4 Ryd(3p) 0.000425924 - 0.458509845
94 C4 Ryd(5p) 0.000084031 - 3.435473397
95 C4 Val(2p) 1.069333977 - -0.133250671
96 C4 Ryd(4p) 0.001484468 - 0.504603559
97 C4 Ryd(3p) 0.000539964 - 0.342421822
98 C4 Ryd(5p) 0.000026483 - 2.772481098
99 C4 Ryd(3d) 0.000948171 - 2.196552824
100 C4 Ryd(4d) 0.000267318 - 3.644498764
101 C4 Ryd(3d) 0.000274028 - 1.369354311
102 C4 Ryd(4d) 0.000087484 - 3.122077300
103 C4 Ryd(3d) 0.000480976 - 1.247414425
104 C4 Ryd(4d) 0.000047661 - 3.030636237
105 C4 Ryd(3d) 0.000790583 - 2.202364619
106 C4 Ryd(4d) 0.000871396 - 3.666992259
107 C4 Ryd(3d) 0.001477545 - 1.861988722
108 C4 Ryd(4d) 0.000042597 - 3.374632323
109 C5 Cor(1S) 1.999076392 - -10.044419870
110 C5 Val(2S) 0.941545724 - -0.169983764
111 C5 Ryd(3S) 0.001473806 - 1.319327056
112 C5 Ryd(4S) 0.000093993 - 1.432187392
113 C5 Ryd(5S) 0.000013848 - 20.762323755
114 C5 Val(2p) 1.154611656 - -0.065044564
115 C5 Ryd(4p) 0.006301714 - 1.232333616
116 C5 Ryd(3p) 0.000365650 - 0.518857572
117 C5 Ryd(5p) 0.000102125 - 3.504770441
118 C5 Val(2p) 1.081789247 - -0.056907943
119 C5 Ryd(4p) 0.005170127 - 0.889894924
120 C5 Ryd(3p) 0.000355700 - 0.587930297
121 C5 Ryd(5p) 0.000148826 - 3.478098227
122 C5 Val(2p) 0.926300308 - -0.118881007
123 C5 Ryd(4p) 0.000587362 - 0.517596118
124 C5 Ryd(3p) 0.000397610 - 0.314161872
125 C5 Ryd(5p) 0.000013044 - 2.789980582
126 C5 Ryd(3d) 0.000779640 - 2.290545392
127 C5 Ryd(4d) 0.000605910 - 3.651373100
128 C5 Ryd(3d) 0.000442923 - 1.373837889
129 C5 Ryd(4d) 0.000098400 - 2.930891344
130 C5 Ryd(3d) 0.000238269 - 1.436531111
131 C5 Ryd(4d) 0.000140554 - 3.009826708
132 C5 Ryd(3d) 0.000903594 - 2.157448325
133 C5 Ryd(4d) 0.000506940 - 3.580002847
134 C5 Ryd(3d) 0.001325941 - 1.923895723
135 C5 Ryd(4d) 0.000073018 - 3.302110117
136 C6 Cor(1S) 1.998950712 - -10.042431624
137 C6 Val(2S) 0.911983532 - -0.154194130
138 C6 Ryd(3S) 0.001306094 - 0.981099371
139 C6 Ryd(4S) 0.000070564 - 2.228597243
140 C6 Ryd(5S) 0.000011889 - 20.424481254
141 C6 Val(2p) 1.092383303 - -0.078438014
142 C6 Ryd(4p) 0.006927240 - 1.380444418
143 C6 Ryd(3p) 0.000187599 - 0.702323676
144 C6 Ryd(5p) 0.000111631 - 3.494146876
145 C6 Val(2p) 1.102104676 - -0.076266638
146 C6 Ryd(4p) 0.003935914 - 1.358368993
147 C6 Ryd(3p) 0.000199080 - 0.546776045
148 C6 Ryd(5p) 0.000165838 - 3.483531903
149 C6 Val(2p) 1.075670510 - -0.119504294
150 C6 Ryd(4p) 0.001015254 - 0.579233298
151 C6 Ryd(3p) 0.000263508 - 0.350856613
152 C6 Ryd(5p) 0.000025742 - 2.770952348
153 C6 Ryd(3d) 0.000841885 - 2.103534736
154 C6 Ryd(4d) 0.000812284 - 3.705041035
155 C6 Ryd(3d) 0.000253220 - 1.111512501
156 C6 Ryd(4d) 0.000120008 - 3.284425168
157 C6 Ryd(3d) 0.000259764 - 1.160426504
158 C6 Ryd(4d) 0.000258758 - 3.297871603
159 C6 Ryd(3d) 0.000663416 - 2.006074146
160 C6 Ryd(4d) 0.000769441 - 3.745142535
161 C6 Ryd(3d) 0.001079682 - 1.674955871
162 C6 Ryd(4d) 0.000038518 - 3.477750649
163 C7 Cor(1S) 1.999090036 - -10.047928049
164 C7 Val(2S) 0.940217130 - -0.174943196
165 C7 Ryd(3S) 0.000813532 - 1.610785480
166 C7 Ryd(4S) 0.000082659 - 1.899216451
167 C7 Ryd(5S) 0.000019483 - 19.944608477
168 C7 Val(2p) 1.056458853 - -0.060847073
169 C7 Ryd(4p) 0.003810408 - 0.858280046
170 C7 Ryd(3p) 0.000366491 - 0.660907537
171 C7 Ryd(5p) 0.000192091 - 3.508106094
172 C7 Val(2p) 1.172516150 - -0.070995660
173 C7 Ryd(4p) 0.006181673 - 1.184227736
174 C7 Ryd(3p) 0.000287316 - 0.384455646
175 C7 Ryd(5p) 0.000064231 - 3.521418734
176 C7 Val(2p) 0.957581754 - -0.125165806
177 C7 Ryd(4p) 0.000762626 - 0.503891622
178 C7 Ryd(3p) 0.000489827 - 0.304100564
179 C7 Ryd(5p) 0.000016867 - 2.788540945
180 C7 Ryd(3d) 0.000905252 - 2.133234550
181 C7 Ryd(4d) 0.000277214 - 3.551709532
182 C7 Ryd(3d) 0.000391983 - 1.467167326
183 C7 Ryd(4d) 0.000102156 - 3.021732203
184 C7 Ryd(3d) 0.000396872 - 1.365223231
185 C7 Ryd(4d) 0.000071669 - 2.905797597
186 C7 Ryd(3d) 0.000738346 - 2.243141094
187 C7 Ryd(4d) 0.000858347 - 3.639775528
188 C7 Ryd(3d) 0.001314361 - 1.891522949
189 C7 Ryd(4d) 0.000082308 - 3.283843346
190 C8 Cor(1S) 1.999051310 - -10.040331035
191 C8 Val(2S) 0.947836538 - -0.178855376
192 C8 Ryd(3S) 0.001579626 - 1.246904147
193 C8 Ryd(4S) 0.000064032 - 1.268599998
194 C8 Ryd(5S) 0.000009385 - 21.056678333
195 C8 Val(2p) 1.167271458 - -0.075817242
196 C8 Ryd(4p) 0.006263688 - 1.243696856
197 C8 Ryd(3p) 0.000235634 - 0.545399674
198 C8 Ryd(5p) 0.000104456 - 3.274707475
199 C8 Val(2p) 1.073717152 - -0.070810848
200 C8 Ryd(4p) 0.004818513 - 1.002608471
201 C8 Ryd(3p) 0.000268486 - 0.743830709
202 C8 Ryd(5p) 0.000157946 - 3.129136141
203 C8 Val(2p) 1.039587710 - -0.125795259
204 C8 Ryd(4p) 0.001208012 - 0.533074992
205 C8 Ryd(3p) 0.000394030 - 0.375317322
206 C8 Ryd(5p) 0.000027161 - 2.689858140
207 C8 Ryd(3d) 0.000590380 - 2.102893504
208 C8 Ryd(4d) 0.000587472 - 3.682675155
209 C8 Ryd(3d) 0.000497297 - 1.197918175
210 C8 Ryd(4d) 0.000112988 - 3.106981779
211 C8 Ryd(3d) 0.000259798 - 1.271300387
212 C8 Ryd(4d) 0.000095876 - 3.158051246
213 C8 Ryd(3d) 0.001010273 - 2.123779566
214 C8 Ryd(4d) 0.000529197 - 3.685001016
215 C8 Ryd(3d) 0.001616444 - 1.781208471
216 C8 Ryd(4d) 0.000055019 - 3.413618154
217 H9 Val(1S) 0.776505501 - 0.037084390
218 H9 Ryd(2S) 0.000936128 - 1.444615175
219 H9 Ryd(3S) 0.000134085 - 1.585365816
220 H9 Ryd(2p) 0.000358088 - 2.852603380
221 H9 Ryd(2p) 0.000103506 - 2.656617167
222 H9 Ryd(2p) 0.000215629 - 1.947310566
223 H10 Val(1S) 0.788998970 - 0.032681918
224 H10 Ryd(2S) 0.001010128 - 1.410028577
225 H10 Ryd(3S) 0.000158734 - 1.613447031
226 H10 Ryd(2p) 0.000050898 - 2.593321539
227 H10 Ryd(2p) 0.000422532 - 2.903363778
228 H10 Ryd(2p) 0.000199695 - 1.912344282
229 C11 Cor(1S) 1.999352840 - -10.131340476
230 C11 Val(2S) 0.907493831 - -0.187207852
231 C11 Ryd(3S) 0.008893134 - 0.858541129
232 C11 Ryd(4S) 0.000152949 - 1.343167277
233 C11 Ryd(5S) 0.000033721 - 21.661681069
234 C11 Val(2p) 0.840427654 - -0.013540103
235 C11 Ryd(4p) 0.013719604 - 1.178461831
236 C11 Ryd(3p) 0.000494772 - 0.753885743
237 C11 Ryd(5p) 0.000167307 - 2.331324033
238 C11 Val(2p) 1.062269534 - -0.066640346
239 C11 Ryd(4p) 0.003375951 - 1.316137869
240 C11 Ryd(3p) 0.000351171 - 0.728026481
241 C11 Ryd(5p) 0.000195443 - 2.241207347
242 C11 Val(2p) 0.731847956 - -0.121213606
243 C11 Ryd(4p) 0.000822367 - 0.728311719
244 C11 Ryd(3p) 0.000704287 - 0.487014441
245 C11 Ryd(5p) 0.000073436 - 2.252247104
246 C11 Ryd(4d) 0.001510658 - 3.405366092
247 C11 Ryd(3d) 0.000051944 - 2.892351830
248 C11 Ryd(4d) 0.001169741 - 2.880554321
249 C11 Ryd(3d) 0.000158437 - 2.131411734
250 C11 Ryd(4d) 0.000181376 - 2.719061102
251 C11 Ryd(3d) 0.000026246 - 2.021045076
252 C11 Ryd(4d) 0.001481754 - 3.517764804
253 C11 Ryd(3d) 0.000073357 - 3.036167767
254 C11 Ryd(4d) 0.000273525 - 2.984872642
255 C11 Ryd(3d) 0.000114236 - 2.685650488
256 O12 Cor(1S) 1.999766821 - -18.857112314
257 O12 Val(2S) 1.701465565 - -0.889525506
258 O12 Ryd(3S) 0.001918836 - 1.152525990
259 O12 Ryd(4S) 0.000214171 - 1.492307243
260 O12 Ryd(5S) 0.000000309 - 49.537316949
261 O12 Val(2p) 1.620631460 - -0.296292372
262 O12 Ryd(3p) 0.001126186 - 0.783297691
263 O12 Ryd(4p) 0.000134994 - 1.235089752
264 O12 Ryd(5p) 0.000077807 - 5.331710015
265 O12 Val(2p) 1.831646912 - -0.269139121
266 O12 Ryd(3p) 0.003982211 - 0.681784275
267 O12 Ryd(4p) 0.000072725 - 1.051301221
268 O12 Ryd(5p) 0.000018761 - 5.018253610
269 O12 Val(2p) 1.372210700 - -0.249959561
270 O12 Ryd(3p) 0.000805608 - 0.523715899
271 O12 Ryd(4p) 0.000016271 - 0.999809337
272 O12 Ryd(5p) 0.000014911 - 4.869301706
273 O12 Ryd(3d) 0.005619045 - 1.878445863
274 O12 Ryd(4d) 0.000068963 - 6.976700354
275 O12 Ryd(3d) 0.004184042 - 1.564374701
276 O12 Ryd(4d) 0.000016567 - 6.834886931
277 O12 Ryd(3d) 0.000782480 - 1.527488545
278 O12 Ryd(4d) 0.000013756 - 6.742385295
279 O12 Ryd(3d) 0.005469040 - 1.953779359
280 O12 Ryd(4d) 0.000050145 - 6.995736178
281 O12 Ryd(3d) 0.002040408 - 1.736005866
282 O12 Ryd(4d) 0.000006808 - 6.863711702
283 H13 Val(1S) 0.893090490 - -0.024788517
284 H13 Ryd(2S) 0.002531068 - 0.510628552
285 H13 Ryd(3S) 0.000132200 - 2.182713904
286 H13 Ryd(2p) 0.000100342 - 2.174114269
287 H13 Ryd(2p) 0.000672664 - 2.804073158
288 H13 Ryd(2p) 0.000076505 - 1.703519866
289 H14 Val(1S) 0.770497078 - 0.052028015
290 H14 Ryd(2S) 0.001314480 - 1.308270607
291 H14 Ryd(3S) 0.000156758 - 1.719536675
292 H14 Ryd(2p) 0.000348821 - 2.856192467
293 H14 Ryd(2p) 0.000146549 - 2.673519734
294 H14 Ryd(2p) 0.000190783 - 1.926268988
295 H15 Val(1S) 0.783482725 - 0.030382366
296 H15 Ryd(2S) 0.000840700 - 1.189055998
297 H15 Ryd(3S) 0.000143187 - 1.804131626
298 H15 Ryd(2p) 0.000051957 - 2.612049959
299 H15 Ryd(2p) 0.000415196 - 2.926357692
300 H15 Ryd(2p) 0.000246237 - 1.943621097
301 H16 Val(1S) 0.805239235 - 0.001699690
302 H16 Ryd(2S) 0.000320873 - 0.482890069
303 H16 Ryd(3S) 0.000126415 - 2.227042658
304 H16 Ryd(2p) 0.000500394 - 2.729663762
305 H16 Ryd(2p) 0.000087062 - 1.947748522
306 H16 Ryd(2p) 0.000120403 - 1.800739116
307 H17 Val(1S) 0.824458449 - -0.013736019
308 H17 Ryd(2S) 0.001350266 - 0.529275592
309 H17 Ryd(3S) 0.000141515 - 2.271661595
310 H17 Ryd(2p) 0.000210924 - 2.009788316
311 H17 Ryd(2p) 0.000139143 - 2.060261972
312 H17 Ryd(2p) 0.000412117 - 2.452891517
313 H18 Val(1S) 0.824458449 - -0.013736019
314 H18 Ryd(2S) 0.001350266 - 0.529275592
315 H18 Ryd(3S) 0.000141515 - 2.271661595
316 H18 Ryd(2p) 0.000210924 - 2.009788316
317 H18 Ryd(2p) 0.000139143 - 2.060261972
318 H18 Ryd(2p) 0.000412117 - 2.452891517

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(21.69%)p3.60(78.17%)d0.01(0.14%) 0.629169846 - -0.089042721
2 BD(1)O2(C1) 2s(28.42%)p2.51(71.35%)d0.01(0.22%) 1.373364123 - -0.489238769
3 BD(1)C1(H16) 1s(25.68%)p2.89(74.26%)d0.00(0.06%) 1.194516034 - -0.172189797
4 BD(1)H16(C1) 16s(99.95%)p0.00(0.05%) 0.805696338 - 0.003172232
5 BD(1)C1(H17) 1s(26.38%)p2.79(73.56%)d0.00(0.06%) 1.187145347 - -0.181263140
6 BD(1)H17(C1) 17s(99.95%)p0.00(0.05%) 0.824883908 - -0.011260937
7 BD(1)C1(H18) 1s(26.38%)p2.79(73.56%)d0.00(0.06%) 1.187145347 - -0.181263140
8 BD(1)H18(C1) 18s(99.95%)p0.00(0.05%) 0.824883908 - -0.011260937
9 BD(1)O2(C3) 2s(34.42%)p1.90(65.37%)d0.01(0.21%) 1.360819256 - -0.513712600
10 BD(1)C3(O2) 3s(24.64%)p3.05(75.23%)d0.01(0.12%) 0.661001839 - -0.065775719
11 BD(1)C3(C4) 3s(38.22%)p1.62(61.73%)d0.00(0.05%) 1.010629581 - -0.100813519
12 BD(1)C4(C3) 4s(34.15%)p1.92(65.72%)d0.00(0.14%) 0.997437831 - -0.089543109
13 BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.944803803 - -0.136113293
14 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.070484570 - -0.134041659
15 BD(1)C3(C8) 3s(36.88%)p1.71(63.07%)d0.00(0.06%) 1.011433418 - -0.094844546
16 BD(1)C8(C3) 8s(34.17%)p1.92(65.69%)d0.00(0.14%) 0.984074032 - -0.081590465
17 BD(1)C4(C5) 4s(36.68%)p1.72(63.21%)d0.00(0.11%) 1.004475078 - -0.077567088
18 BD(1)C5(C4) 5s(35.92%)p1.78(63.97%)d0.00(0.12%) 0.983943991 - -0.070179978
19 BD(1)C4(H15) 4s(29.03%)p2.44(70.92%)d0.00(0.05%) 1.206823127 - -0.152275584
20 BD(1)H15(C4) 15s(99.96%)p0.00(0.04%) 0.783839895 - 0.033098047
21 BD(1)C5(C6) 5s(35.27%)p1.83(64.63%)d0.00(0.11%) 0.978813402 - -0.060859493
22 BD(1)C6(C5) 6s(34.65%)p1.88(65.28%)d0.00(0.07%) 1.018841178 - -0.082506355
23 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.926834050 - -0.118009200
24 BD(2)C6(C5) 6s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.076176939 - -0.120139817
25 BD(1)C5(H14) 5s(28.71%)p2.48(71.25%)d0.00(0.04%) 1.221458134 - -0.144549719
26 BD(1)H14(C5) 14s(99.96%)p0.00(0.04%) 0.770856962 - 0.054984920
27 BD(1)C6(C7) 6s(34.32%)p1.91(65.60%)d0.00(0.08%) 1.015911143 - -0.083710023
28 BD(1)C7(C6) 7s(35.55%)p1.81(64.35%)d0.00(0.10%) 0.980949982 - -0.066929695
29 BD(1)C6(C11) 6s(30.92%)p2.23(69.02%)d0.00(0.05%) 1.074611222 - -0.131145185
30 BD(1)C11(C6) 11s(38.18%)p1.62(61.77%)d0.00(0.05%) 0.965237625 - -0.089510344
31 BD(1)C7(C8) 7s(36.03%)p1.77(63.85%)d0.00(0.12%) 0.990204809 - -0.074743837
32 BD(1)C8(C7) 8s(36.71%)p1.72(63.19%)d0.00(0.10%) 0.998545066 - -0.074289721
33 BD(2)C7(C8) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.958419097 - -0.125474426
34 BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.040766655 - -0.126555631
35 BD(1)C7(H10) 7s(28.28%)p2.53(71.68%)d0.00(0.04%) 1.203837249 - -0.147512798
36 BD(1)H10(C7) 10s(99.96%)p0.00(0.04%) 0.789362554 - 0.035623140
37 BD(1)C8(H9) 8s(29.00%)p2.45(70.95%)d0.00(0.04%) 1.213149738 - -0.150827226
38 BD(1)H9(C8) 9s(99.96%)p0.00(0.04%) 0.776871487 - 0.039656937
39 BD(1)C11(O12) 11s(32.31%)p2.09(67.59%)d0.00(0.11%) 0.696331650 - 0.022242150
40 BD(1)O12(C11) 12s(41.52%)p1.40(57.99%)d0.01(0.49%) 1.303156672 - -0.488036139
41 BD(2)C11(O12) 11s(0.00%)p1.00(99.87%)d0.00(0.13%) 0.733514597 - -0.121859349
42 BD(2)O12(C11) 12s(0.00%)p1.00(99.65%)d0.00(0.35%) 1.377216775 - -0.251969537
43 BD(1)C11(H13) 11s(29.83%)p2.35(70.11%)d0.00(0.06%) 1.160423091 - -0.162366217
44 BD(1)H13(C11) 13s(99.94%)p0.00(0.06%) 0.893605362 - -0.019083526
45 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999242479 - -10.117764589
46 CR(1)O2 s(100.00%) 1.999701803 - -18.975773443
47 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998816054 - -10.125020552
48 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999047909 - -10.045740846
49 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999078945 - -10.044633690
50 CR(1)C6 s(100.00%) 1.998951699 - -10.042523543
51 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999092743 - -10.048186947
52 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999053066 - -10.040522490
53 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999353989 - -10.131338193
54 CR(1)O12 s(100.00%)p0.00(0.00%) 1.999765489 - -18.858224800
55 LP(1)O2 s(37.16%)p1.69(62.70%)d0.00(0.13%) 1.963963144 - -0.562541303
56 LP(2)O2 s(0.00%)p1.00(99.85%)d0.00(0.15%) 1.828147863 - -0.334984281
57 LP(1)O12 s(58.49%)p0.71(41.42%)d0.00(0.09%) 1.985023948 - -0.696177650
58 LP(2)O12 s(0.03%)p99.99(99.72%)d10.11(0.26%) 1.880941930 - -0.267416267
59 RY*(1)C1 s(20.56%)p2.50(51.45%)d1.36(27.99%) 0.002499445 - 1.141652644
60 RY*(2)C1 s(0.00%)p1.00(26.26%)d2.81(73.74%) 0.001857021 - 1.581541866
61 RY*(3)C1 s(2.82%)p32.44(91.46%)d2.03(5.72%) 0.001549034 - 0.817745479
62 RY*(4)C1 s(7.54%)p7.26(54.73%)d5.00(37.73%) 0.000393272 - 1.765800962
63 RY*(5)C1 s(0.00%)p1.00(92.76%)d0.08(7.24%) 0.000288107 - 0.612430879
64 RY*(6)C1 s(11.31%)p2.93(33.13%)d4.91(55.56%) 0.000144478 - 1.395704113
65 RY*(7)C1 s(3.19%)p19.53(62.40%)d10.77(34.41%) 0.000052400 - 2.879593048
66 RY*(8)C1 s(5.02%)p17.13(86.02%)d1.78(8.95%) 0.000007197 - 1.569753962
67 RY*(9)C1 s(81.64%)p0.09(7.49%)d0.13(10.87%) 0.000016051 - 0.867595711
68 RY*(10)C1 s(93.58%)p0.07(6.20%)d0.00(0.22%) 0.000000291 - 21.792687621
69 RY*(11)C1 s(0.00%)p1.00(56.75%)d0.76(43.25%) 0.000003396 - 1.581907665
70 RY*(12)C1 s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.000001395 - 2.535986393
71 RY*(13)C1 s(51.25%)p0.42(21.34%)d0.53(27.41%) 0.000000729 - 1.347159252
72 RY*(14)C1 s(2.40%)p3.21(7.71%)d37.42(89.89%) 0.000003576 - 3.044827399
73 RY*(15)C1 s(0.00%)p1.00(4.15%)d23.08(95.85%) 0.000002022 - 2.431913354
74 RY*(16)C1 s(0.00%)p1.00(18.41%)d4.43(81.59%) 0.000007007 - 2.167716226
75 RY*(17)C1 s(0.60%)p99.99(94.39%)d8.32(5.01%) 0.000007371 - 2.403569175
76 RY*(18)C1 s(0.00%)p1.00(1.79%)d54.74(98.21%) 0.000007355 - 2.595928148
77 RY*(19)C1 s(5.46%)p12.89(70.36%)d4.43(24.18%) 0.000002582 - 1.759847492
78 RY*(20)C1 s(6.42%)p0.98(6.28%)d13.60(87.30%) 0.000002462 - 2.635042329
79 RY*(21)C1 s(6.42%)p0.21(1.34%)d14.37(92.24%) 0.000000755 - 2.612646230
80 RY*(22)C1 s(1.65%)p3.69(6.10%)d55.85(92.25%) 0.000001302 - 2.804163718
81 RY*(1)O2 s(16.34%)p5.00(81.73%)d0.12(1.93%) 0.004532620 - 0.751450099
82 RY*(2)O2 s(0.00%)p1.00(98.24%)d0.02(1.76%) 0.003405648 - 0.792371350
83 RY*(3)O2 s(0.51%)p99.99(82.86%)d32.53(16.63%) 0.001094770 - 1.376329857
84 RY*(4)O2 s(5.96%)p14.08(83.96%)d1.69(10.08%) 0.000765079 - 0.901604811
85 RY*(5)O2 s(1.55%)p38.72(59.98%)d24.84(38.47%) 0.000280197 - 1.738432176
86 RY*(6)O2 s(53.62%)p0.25(13.50%)d0.61(32.88%) 0.000162235 - 1.846427576
87 RY*(7)O2 s(0.00%)p1.00(37.18%)d1.69(62.82%) 0.000152000 - 2.287422077
88 RY*(8)O2 s(0.00%)p1.00(7.35%)d12.61(92.65%) 0.000103520 - 3.908454830
89 RY*(9)O2 s(7.55%)p7.95(59.96%)d4.31(32.50%) 0.000059877 - 3.325057290
90 RY*(10)O2 s(14.43%)p1.91(27.50%)d4.03(58.07%) 0.000038578 - 2.143009506
91 RY*(11)O2 s(8.74%)p3.19(27.85%)d7.26(63.41%) 0.000039562 - 2.258926282
92 RY*(12)O2 s(78.00%)p0.03(2.66%)d0.25(19.34%) 0.000010399 - 1.589790015
93 RY*(13)O2 s(5.77%)p8.51(49.07%)d7.83(45.16%) 0.000008920 - 3.059186544
94 RY*(14)O2 s(0.80%)p9.68(7.70%)d99.99(91.50%) 0.000004235 - 6.484858773
95 RY*(15)O2 s(0.00%)p1.00(1.51%)d65.07(98.49%) 0.000000792 - 4.935898357
96 RY*(16)O2 s(0.00%)p1.00(1.37%)d71.85(98.63%) 0.000001361 - 5.260755751
97 RY*(17)O2 s(99.77%)p0.00(0.15%)d0.00(0.09%) 0.000000053 - 49.282353185
98 RY*(18)O2 s(0.81%)p99.99(95.77%)d4.22(3.42%) 0.000005332 - 4.969804362
99 RY*(19)O2 s(0.00%)p1.00(99.82%)d0.00(0.18%) 0.000000159 - 4.910129499
100 RY*(20)O2 s(5.30%)p1.40(7.41%)d16.46(87.29%) 0.000007921 - 6.277054001
101 RY*(21)O2 s(0.00%)p1.00(54.68%)d0.83(45.32%) 0.000001877 - 1.077112479
102 RY*(22)O2 s(0.85%)p0.55(0.47%)d99.99(98.68%) 0.000000206 - 6.731815456
103 RY*(1)C3 s(0.44%)p99.99(96.84%)d6.16(2.72%) 0.006791964 - 1.277988082
104 RY*(2)C3 s(0.35%)p99.99(93.46%)d17.83(6.19%) 0.003936524 - 1.537686705
105 RY*(3)C3 s(16.63%)p0.14(2.33%)d4.87(81.04%) 0.001730214 - 1.709379799
106 RY*(4)C3 s(0.00%)p1.00(7.85%)d11.74(92.15%) 0.001552339 - 1.969316104
107 RY*(5)C3 s(25.12%)p0.21(5.17%)d2.77(69.71%) 0.000819188 - 2.378510087
108 RY*(6)C3 s(0.32%)p99.99(33.47%)d99.99(66.21%) 0.000611690 - 3.205211411
109 RY*(7)C3 s(0.00%)p1.00(1.88%)d52.26(98.12%) 0.000524106 - 2.599804324
110 RY*(8)C3 s(39.10%)p0.42(16.34%)d1.14(44.56%) 0.000336242 - 1.605142702
111 RY*(9)C3 s(0.00%)p1.00(88.70%)d0.13(11.30%) 0.000315836 - 0.844240335
112 RY*(10)C3 s(7.72%)p3.81(29.40%)d8.14(62.88%) 0.000137979 - 2.268508162
113 RY*(11)C3 s(22.61%)p0.17(3.85%)d3.25(73.54%) 0.000112211 - 4.458137131
114 RY*(12)C3 s(0.00%)p1.00(22.99%)d3.35(77.01%) 0.000082134 - 1.778051754
115 RY*(13)C3 s(17.38%)p3.57(62.08%)d1.18(20.54%) 0.000083090 - 3.464827894
116 RY*(14)C3 s(54.86%)p0.38(21.00%)d0.44(24.14%) 0.000028927 - 5.005177666
117 RY*(15)C3 s(10.76%)p5.64(60.66%)d2.66(28.58%) 0.000028303 - 1.373372716
118 RY*(16)C3 s(3.48%)p24.47(85.17%)d3.26(11.35%) 0.000024016 - 1.798501141
119 RY*(17)C3 s(0.00%)p1.00(99.20%)d0.01(0.80%) 0.000000007 - 2.690813516
120 RY*(18)C3 s(84.64%)p0.12(9.83%)d0.07(5.53%) 0.000001729 - 12.167442179
121 RY*(19)C3 s(12.83%)p6.06(77.67%)d0.74(9.50%) 0.000006725 - 5.019227099
122 RY*(20)C3 s(0.00%)p1.00(65.67%)d0.52(34.33%) 0.000000442 - 1.245531150
123 RY*(21)C3 s(0.00%)p1.00(13.75%)d6.27(86.25%) 0.000000056 - 1.679440390
124 RY*(22)C3 s(4.02%)p0.67(2.70%)d23.21(93.28%) 0.000003567 - 3.391200487
125 RY*(1)C4 s(0.20%)p99.99(85.85%)d70.22(13.95%) 0.004791574 - 1.331573331
126 RY*(2)C4 s(1.79%)p54.54(97.52%)d0.39(0.69%) 0.001636086 - 1.649781836
127 RY*(3)C4 s(0.00%)p1.00(90.90%)d0.10(9.10%) 0.001184616 - 0.386190834
128 RY*(4)C4 s(41.16%)p0.30(12.48%)d1.13(46.37%) 0.000781250 - 1.905697249
129 RY*(5)C4 s(9.45%)p6.66(62.93%)d2.92(27.62%) 0.000433474 - 1.410182134
130 RY*(6)C4 s(0.00%)p1.00(11.11%)d8.00(88.89%) 0.000399133 - 2.148243403
131 RY*(7)C4 s(37.47%)p0.20(7.63%)d1.46(54.89%) 0.000247744 - 1.628575873
132 RY*(8)C4 s(0.00%)p1.00(25.75%)d2.88(74.25%) 0.000188358 - 0.712540756
133 RY*(9)C4 s(21.52%)p2.76(59.30%)d0.89(19.18%) 0.000180213 - 1.175335469
134 RY*(10)C4 s(30.06%)p0.25(7.48%)d2.08(62.47%) 0.000086721 - 2.603881314
135 RY*(11)C4 s(0.80%)p4.07(3.23%)d99.99(95.97%) 0.000082474 - 2.472958291
136 RY*(12)C4 s(15.14%)p2.11(31.99%)d3.49(52.87%) 0.000036076 - 3.041253309
137 RY*(13)C4 s(9.82%)p8.08(79.32%)d1.11(10.86%) 0.000039042 - 4.199873562
138 RY*(14)C4 s(8.39%)p6.19(51.96%)d4.73(39.65%) 0.000012896 - 1.887938059
139 RY*(15)C4 s(17.54%)p3.49(61.16%)d1.21(21.30%) 0.000013028 - 3.052570518
140 RY*(16)C4 s(0.00%)p1.00(15.85%)d5.31(84.15%) 0.000017544 - 1.869147596
141 RY*(17)C4 s(22.94%)p0.84(19.35%)d2.52(57.70%) 0.000009297 - 2.954935991
142 RY*(18)C4 s(0.00%)p1.00(1.60%)d61.53(98.40%) 0.000000044 - 3.326481142
143 RY*(19)C4 s(0.00%)p1.00(65.92%)d0.52(34.08%) 0.000000518 - 1.136258239
144 RY*(20)C4 s(0.00%)p1.00(88.92%)d0.12(11.08%) 0.000000259 - 2.810917769
145 RY*(21)C4 s(83.37%)p0.19(15.64%)d0.01(0.99%) 0.000004141 - 18.000867237
146 RY*(22)C4 s(0.50%)p8.69(4.31%)d99.99(95.19%) 0.000001714 - 3.434668147
147 RY*(1)C5 s(0.29%)p99.99(91.76%)d26.99(7.95%) 0.006373958 - 1.329804181
148 RY*(2)C5 s(0.28%)p99.99(97.53%)d7.68(2.19%) 0.003401076 - 1.017710268
149 RY*(3)C5 s(0.00%)p1.00(62.37%)d0.60(37.63%) 0.000809465 - 0.964422227
150 RY*(4)C5 s(62.95%)p0.10(6.40%)d0.49(30.65%) 0.000753779 - 1.987319113
151 RY*(5)C5 s(5.40%)p6.73(36.33%)d10.80(58.27%) 0.000514681 - 2.188339584
152 RY*(6)C5 s(0.00%)p1.00(6.32%)d14.82(93.68%) 0.000447467 - 2.342646625
153 RY*(7)C5 s(19.37%)p0.25(4.83%)d3.91(75.80%) 0.000327794 - 1.910540414
154 RY*(8)C5 s(0.47%)p99.99(93.59%)d12.65(5.94%) 0.000238084 - 1.176026124
155 RY*(9)C5 s(22.56%)p1.13(25.47%)d2.30(51.96%) 0.000150070 - 2.629719689
156 RY*(10)C5 s(0.00%)p1.00(56.17%)d0.78(43.83%) 0.000107483 - 1.108873689
157 RY*(11)C5 s(47.31%)p0.20(9.35%)d0.92(43.34%) 0.000060966 - 2.000796188
158 RY*(12)C5 s(11.04%)p2.75(30.32%)d5.31(58.65%) 0.000057955 - 2.669513498
159 RY*(13)C5 s(10.53%)p3.29(34.65%)d5.21(54.82%) 0.000034560 - 3.197276827
160 RY*(14)C5 s(20.63%)p1.15(23.62%)d2.70(55.75%) 0.000010328 - 2.703253031
161 RY*(15)C5 s(4.63%)p15.99(74.11%)d4.59(21.25%) 0.000007389 - 2.609909685
162 RY*(16)C5 s(92.85%)p0.05(4.61%)d0.03(2.54%) 0.000004353 - 19.967096258
163 RY*(17)C5 s(0.00%)p1.00(16.74%)d4.97(83.26%) 0.000004036 - 2.009420295
164 RY*(18)C5 s(0.00%)p1.00(2.49%)d39.08(97.51%) 0.000004814 - 1.901284686
165 RY*(19)C5 s(0.00%)p1.00(56.59%)d0.77(43.41%) 0.000008087 - 1.226725227
166 RY*(20)C5 s(0.00%)p1.00(99.36%)d0.01(0.64%) 0.000003069 - 2.818581067
167 RY*(21)C5 s(1.15%)p58.32(67.34%)d27.28(31.50%) 0.000012005 - 1.726257276
168 RY*(22)C5 s(0.65%)p0.36(0.23%)d99.99(99.12%) 0.000002381 - 3.501403388
169 RY*(1)C6 s(3.68%)p24.47(90.13%)d1.68(6.19%) 0.007399252 - 1.445961919
170 RY*(2)C6 s(0.03%)p99.99(91.82%)d99.99(8.15%) 0.003778509 - 1.444510539
171 RY*(3)C6 s(66.80%)p0.10(6.82%)d0.39(26.38%) 0.001183667 - 1.375643230
172 RY*(4)C6 s(0.00%)p1.00(77.08%)d0.30(22.92%) 0.001045181 - 0.637519788
173 RY*(5)C6 s(11.74%)p1.65(19.40%)d5.86(68.85%) 0.000641559 - 2.263678529
174 RY*(6)C6 s(3.66%)p5.77(21.13%)d20.54(75.21%) 0.000577805 - 2.788444291
175 RY*(7)C6 s(0.00%)p1.00(0.28%)d99.99(99.72%) 0.000405812 - 2.831667156
176 RY*(8)C6 s(0.00%)p1.00(11.63%)d7.60(88.37%) 0.000233064 - 2.206229590
177 RY*(9)C6 s(15.92%)p3.03(48.22%)d2.25(35.86%) 0.000242234 - 1.603952626
178 RY*(10)C6 s(15.36%)p0.09(1.44%)d5.42(83.20%) 0.000128916 - 2.927069805
179 RY*(11)C6 s(4.68%)p11.25(52.67%)d9.11(42.64%) 0.000095051 - 3.184700691
180 RY*(12)C6 s(7.56%)p7.69(58.11%)d4.54(34.33%) 0.000066836 - 2.110718744
181 RY*(13)C6 s(3.00%)p10.24(30.70%)d22.11(66.30%) 0.000034684 - 3.766985206
182 RY*(14)C6 s(28.41%)p1.56(44.42%)d0.96(27.18%) 0.000043301 - 2.205778673
183 RY*(15)C6 s(8.79%)p8.93(78.46%)d1.45(12.75%) 0.000011162 - 1.134401720
184 RY*(16)C6 s(33.39%)p1.44(47.97%)d0.56(18.64%) 0.000020944 - 2.550165576
185 RY*(17)C6 s(0.00%)p1.00(15.82%)d5.32(84.18%) 0.000000286 - 1.306046098
186 RY*(18)C6 s(88.94%)p0.08(6.95%)d0.05(4.11%) 0.000002843 - 19.153096546
187 RY*(19)C6 s(0.00%)p1.00(99.61%)d0.00(0.39%) 0.000000150 - 2.817783192
188 RY*(20)C6 s(0.00%)p1.00(89.72%)d0.11(10.28%) 0.000005097 - 0.606656496
189 RY*(21)C6 s(0.00%)p1.00(5.89%)d15.99(94.11%) 0.000000235 - 2.150011239
190 RY*(22)C6 s(8.16%)p0.23(1.84%)d11.03(90.00%) 0.000001290 - 3.345715355
191 RY*(1)C7 s(0.05%)p99.99(91.14%)d99.99(8.82%) 0.006050097 - 1.335164075
192 RY*(2)C7 s(0.35%)p99.99(97.02%)d7.48(2.63%) 0.002275335 - 0.969890953
193 RY*(3)C7 s(26.88%)p0.42(11.29%)d2.30(61.83%) 0.000771393 - 2.126258159
194 RY*(4)C7 s(0.00%)p1.00(44.33%)d1.26(55.67%) 0.000677290 - 0.912136295
195 RY*(5)C7 s(0.00%)p1.00(32.77%)d2.05(67.23%) 0.000574018 - 1.760221693
196 RY*(6)C7 s(24.00%)p1.38(33.12%)d1.79(42.88%) 0.000434609 - 2.198703881
197 RY*(7)C7 s(11.33%)p4.31(48.79%)d3.52(39.88%) 0.000206252 - 2.549586085
198 RY*(8)C7 s(26.77%)p0.70(18.72%)d2.04(54.51%) 0.000147235 - 2.487938587
199 RY*(9)C7 s(0.00%)p1.00(31.87%)d2.14(68.13%) 0.000125539 - 1.327881745
200 RY*(10)C7 s(19.68%)p2.75(54.10%)d1.33(26.22%) 0.000106616 - 2.829065432
201 RY*(11)C7 s(43.04%)p0.38(16.26%)d0.95(40.70%) 0.000071202 - 1.484907769
202 RY*(12)C7 s(12.86%)p1.72(22.14%)d5.05(65.00%) 0.000072724 - 2.409965731
203 RY*(13)C7 s(16.53%)p3.98(65.79%)d1.07(17.69%) 0.000011397 - 2.179717821
204 RY*(14)C7 s(2.32%)p15.21(35.33%)d26.85(62.35%) 0.000019301 - 2.956211492
205 RY*(15)C7 s(11.29%)p7.68(86.67%)d0.18(2.04%) 0.000010665 - 3.234230742
206 RY*(16)C7 s(0.00%)p1.00(2.76%)d35.24(97.24%) 0.000011273 - 1.847078530
207 RY*(17)C7 s(0.00%)p1.00(87.05%)d0.15(12.95%) 0.000003628 - 0.415145617
208 RY*(18)C7 s(0.00%)p1.00(3.19%)d30.30(96.81%) 0.000001382 - 3.250887050
209 RY*(19)C7 s(0.00%)p1.00(98.07%)d0.02(1.93%) 0.000001525 - 2.843411177
210 RY*(20)C7 s(11.22%)p1.33(14.93%)d6.58(73.85%) 0.000005151 - 3.144124818
211 RY*(21)C7 s(88.77%)p0.03(2.61%)d0.10(8.63%) 0.000005076 - 16.882548693
212 RY*(22)C7 s(5.06%)p0.44(2.23%)d18.34(92.72%) 0.000004047 - 3.509578261
213 RY*(1)C8 s(0.13%)p99.99(89.71%)d81.06(10.16%) 0.006208375 - 1.320976177
214 RY*(2)C8 s(1.67%)p57.58(96.13%)d1.32(2.20%) 0.002913178 - 1.114214955
215 RY*(3)C8 s(55.73%)p0.16(8.81%)d0.64(35.46%) 0.000873606 - 2.006692355
216 RY*(4)C8 s(0.00%)p1.00(85.96%)d0.16(14.04%) 0.000869516 - 0.457162622
217 RY*(5)C8 s(1.71%)p19.48(33.38%)d37.89(64.91%) 0.000413207 - 2.152933437
218 RY*(6)C8 s(0.00%)p1.00(13.43%)d6.45(86.57%) 0.000367426 - 2.555953003
219 RY*(7)C8 s(20.41%)p1.28(26.03%)d2.62(53.56%) 0.000174956 - 2.246349869
220 RY*(8)C8 s(0.00%)p1.00(11.59%)d7.62(88.41%) 0.000163771 - 1.042928613
221 RY*(9)C8 s(39.22%)p0.53(20.91%)d1.02(39.86%) 0.000117405 - 1.482181303
222 RY*(10)C8 s(1.77%)p8.58(15.15%)d47.03(83.08%) 0.000101991 - 2.206348822
223 RY*(11)C8 s(34.82%)p0.81(28.07%)d1.07(37.11%) 0.000051543 - 2.377177647
224 RY*(12)C8 s(2.59%)p22.64(58.72%)d14.92(38.69%) 0.000033812 - 2.794185186
225 RY*(13)C8 s(10.18%)p6.43(65.46%)d2.39(24.37%) 0.000020339 - 1.917077596
226 RY*(14)C8 s(0.66%)p99.99(72.74%)d40.08(26.60%) 0.000011880 - 1.110964170
227 RY*(15)C8 s(0.00%)p1.00(91.60%)d0.09(8.40%) 0.000015241 - 1.089831731
228 RY*(16)C8 s(10.08%)p1.80(18.11%)d7.13(71.81%) 0.000011637 - 3.183093971
229 RY*(17)C8 s(0.00%)p1.00(93.83%)d0.07(6.17%) 0.000000247 - 2.360229892
230 RY*(18)C8 s(0.00%)p1.00(0.66%)d99.99(99.34%) 0.000000011 - 2.291762395
231 RY*(19)C8 s(95.05%)p0.03(3.10%)d0.02(1.85%) 0.000002784 - 20.333325894
232 RY*(20)C8 s(24.90%)p2.44(60.79%)d0.57(14.30%) 0.000008101 - 2.641099479
233 RY*(21)C8 s(0.00%)p1.00(2.96%)d32.76(97.04%) 0.000000003 - 2.535394157
234 RY*(22)C8 s(1.20%)p2.55(3.05%)d79.99(95.75%) 0.000002295 - 3.395532211
235 RY*(1)H9 s(99.84%)p0.00(0.16%) 0.000939566 - 1.461843500
236 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000215629 - 1.947310566
237 RY*(3)H9 s(90.93%)p0.10(9.07%) 0.000143450 - 1.831777113
238 RY*(4)H9 s(4.18%)p22.92(95.82%) 0.000038494 - 2.580559589
239 RY*(5)H9 s(5.10%)p18.62(94.90%) 0.000044312 - 2.662448790
240 RY*(1)H10 s(99.98%)p0.00(0.02%) 0.001014972 - 1.413528930
241 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000199695 - 1.912344282
242 RY*(3)H10 s(89.50%)p0.12(10.50%) 0.000173167 - 1.910741580
243 RY*(4)H10 s(2.56%)p38.12(97.44%) 0.000057448 - 2.651462621
244 RY*(5)H10 s(8.01%)p11.48(91.99%) 0.000033120 - 2.541486571
245 RY*(1)C11 s(16.18%)p5.17(83.58%)d0.01(0.24%) 0.012003038 - 1.191764337
246 RY*(2)C11 s(45.91%)p0.30(13.99%)d0.87(40.11%) 0.004201071 - 1.832906567
247 RY*(3)C11 s(4.62%)p18.13(83.76%)d2.51(11.62%) 0.002198337 - 1.194685142
248 RY*(4)C11 s(0.00%)p1.00(6.79%)d13.73(93.21%) 0.001282095 - 2.022076819
249 RY*(5)C11 s(27.22%)p1.71(46.66%)d0.96(26.12%) 0.000285842 - 1.633538277
250 RY*(6)C11 s(6.39%)p11.68(74.66%)d2.97(18.95%) 0.000174568 - 3.490447502
251 RY*(7)C11 s(0.00%)p1.00(91.58%)d0.09(8.42%) 0.000175370 - 0.549491272
252 RY*(8)C11 s(9.21%)p5.29(48.72%)d4.57(42.07%) 0.000129079 - 3.286260366
253 RY*(9)C11 s(40.93%)p1.15(46.92%)d0.30(12.15%) 0.000044539 - 1.356383079
254 RY*(10)C11 s(63.26%)p0.00(0.28%)d0.58(36.47%) 0.000001659 - 12.899980565
255 RY*(11)C11 s(0.00%)p1.00(93.85%)d0.07(6.15%) 0.000003875 - 0.662664840
256 RY*(12)C11 s(25.99%)p1.06(27.63%)d1.78(46.38%) 0.000010432 - 8.822276464
257 RY*(13)C11 s(4.68%)p19.77(92.49%)d0.60(2.83%) 0.000004660 - 1.543609454
258 RY*(14)C11 s(0.82%)p10.84(8.94%)d99.99(90.23%) 0.000006035 - 2.721668390
259 RY*(15)C11 s(46.66%)p0.64(29.74%)d0.51(23.60%) 0.000004764 - 1.848299914
260 RY*(16)C11 s(0.00%)p1.00(1.16%)d85.37(98.84%) 0.000000935 - 2.731990271
261 RY*(17)C11 s(0.00%)p1.00(4.54%)d21.05(95.46%) 0.000001810 - 2.631695657
262 RY*(18)C11 s(0.00%)p1.00(4.45%)d21.48(95.55%) 0.000004982 - 2.074259192
263 RY*(19)C11 s(4.12%)p3.07(12.66%)d20.19(83.22%) 0.000010053 - 3.119574434
264 RY*(20)C11 s(0.80%)p18.54(14.80%)d99.99(84.41%) 0.000004131 - 2.860659854
265 RY*(21)C11 s(0.00%)p1.00(97.77%)d0.02(2.23%) 0.000000181 - 2.548113191
266 RY*(22)C11 s(2.89%)p5.44(15.71%)d28.18(81.40%) 0.000008824 - 3.094795885
267 RY*(1)O12 s(0.74%)p99.99(96.79%)d3.36(2.48%) 0.004295208 - 0.919422169
268 RY*(2)O12 s(0.00%)p1.00(88.63%)d0.13(11.37%) 0.000799254 - 0.908172563
269 RY*(3)O12 s(78.61%)p0.25(19.31%)d0.03(2.08%) 0.000779506 - 1.089659254
270 RY*(4)O12 s(10.09%)p6.63(66.90%)d2.28(23.02%) 0.000140074 - 1.218233998
271 RY*(5)O12 s(12.26%)p1.91(23.41%)d5.25(64.33%) 0.000092118 - 2.245461443
272 RY*(6)O12 s(3.67%)p7.71(28.33%)d18.51(67.99%) 0.000063224 - 1.836567621
273 RY*(7)O12 s(7.61%)p9.10(69.28%)d3.04(23.11%) 0.000027562 - 2.327276892
274 RY*(8)O12 s(9.66%)p8.72(84.28%)d0.63(6.06%) 0.000008847 - 1.068371267
275 RY*(9)O12 s(4.33%)p21.83(94.53%)d0.26(1.14%) 0.000002704 - 4.752542811
276 RY*(10)O12 s(0.00%)p1.00(10.71%)d8.34(89.29%) 0.000012492 - 1.751159086
277 RY*(11)O12 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000008403 - 0.901787377
278 RY*(12)O12 s(0.00%)p1.00(98.50%)d0.02(1.50%) 0.000000280 - 4.828618208
279 RY*(13)O12 s(31.92%)p2.11(67.35%)d0.02(0.74%) 0.000003868 - 3.635188039
280 RY*(14)O12 s(0.34%)p3.38(1.15%)d99.99(98.51%) 0.000000127 - 6.790174259
281 RY*(15)O12 s(0.00%)p1.00(0.70%)d99.99(99.30%) 0.000007116 - 1.554600676
282 RY*(16)O12 s(0.00%)p1.00(1.53%)d64.21(98.47%) 0.000000014 - 6.697283571
283 RY*(17)O12 s(99.96%)p0.00(0.03%)d0.00(0.01%) 0.000000016 - 49.564338962
284 RY*(18)O12 s(0.00%)p1.00(0.27%)d99.99(99.73%) 0.000000001 - 6.422350908
285 RY*(19)O12 s(35.52%)p0.84(29.82%)d0.98(34.66%) 0.000003690 - 2.284726445
286 RY*(20)O12 s(0.40%)p3.85(1.54%)d99.99(98.06%) 0.000000542 - 6.654991529
287 RY*(21)O12 s(4.65%)p3.83(17.83%)d16.66(77.51%) 0.000005377 - 1.495147236
288 RY*(22)O12 s(0.21%)p1.65(0.34%)d99.99(99.46%) 0.000000265 - 6.803649685
289 RY*(1)H13 s(98.59%)p0.01(1.41%) 0.002650424 - 0.543059898
290 RY*(2)H13 s(81.97%)p0.22(18.03%) 0.000141837 - 2.207198580
291 RY*(3)H13 s(19.25%)p4.19(80.75%) 0.000092520 - 2.261684625
292 RY*(4)H13 s(0.00%)p1.00(100.00%) 0.000076505 - 1.703519866
293 RY*(5)H13 s(0.25%)p99.99(99.75%) 0.000036620 - 2.653881789
294 RY*(1)H14 s(97.91%)p0.02(2.09%) 0.001346586 - 1.341909089
295 RY*(2)H14 s(0.00%)p1.00(100.00%) 0.000190783 - 1.926268988
296 RY*(3)H14 s(85.27%)p0.17(14.73%) 0.000177731 - 2.059338862
297 RY*(4)H14 s(6.51%)p14.35(93.49%) 0.000050991 - 2.610290235
298 RY*(5)H14 s(10.35%)p8.66(89.65%) 0.000031416 - 2.543024392
299 RY*(1)H15 s(99.02%)p0.01(0.98%) 0.000850601 - 1.213860752
300 RY*(2)H15 s(0.00%)p1.00(100.00%) 0.000246237 - 1.943621097
301 RY*(3)H15 s(95.83%)p0.04(4.17%) 0.000147227 - 1.909900509
302 RY*(4)H15 s(4.38%)p21.84(95.62%) 0.000059249 - 2.785208787
303 RY*(5)H15 s(0.81%)p99.99(99.19%) 0.000036792 - 2.619909548
304 RY*(1)H16 s(93.87%)p0.07(6.13%) 0.000336829 - 0.586096008
305 RY*(2)H16 s(67.36%)p0.48(32.64%) 0.000164788 - 2.062253946
306 RY*(3)H16 s(0.00%)p1.00(100.00%) 0.000120403 - 1.800739116
307 RY*(4)H16 s(34.65%)p1.89(65.35%) 0.000057009 - 2.080389089
308 RY*(5)H16 s(4.18%)p22.93(95.82%) 0.000019015 - 2.657133428
309 RY*(1)H17 s(97.18%)p0.03(2.82%) 0.001398952 - 0.560782940
310 RY*(2)H17 s(46.28%)p1.16(53.72%) 0.000210732 - 2.080659304
311 RY*(3)H17 s(7.98%)p11.53(92.02%) 0.000102719 - 1.903710657
312 RY*(4)H17 s(47.77%)p1.09(52.23%) 0.000080684 - 2.016471581
313 RY*(5)H17 s(0.83%)p99.99(99.17%) 0.000035418 - 2.759779427
314 RY*(1)H18 s(97.18%)p0.03(2.82%) 0.001398952 - 0.560782940
315 RY*(2)H18 s(46.28%)p1.16(53.72%) 0.000210732 - 2.080659304
316 RY*(3)H18 s(7.98%)p11.53(92.02%) 0.000102719 - 1.903710657
317 RY*(4)H18 s(47.77%)p1.09(52.23%) 0.000080684 - 2.016471581
318 RY*(5)H18 s(0.83%)p99.99(99.17%) 0.000035418 - 2.759779427

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 1, 2 1.992800918 - -0.839490374
2 BD(1)C1-H16 3, 4 1.991367837 - -0.545044138
3 BD(1)C1-H17 5, 6 1.994311470 - -0.549394576
4 BD(1)C1-H18 7, 8 1.994311471 - -0.549394576
5 BD(1)O2-C3 9, 10 1.991862831 - -0.929585966
6 BD(1)C3-C4 11, 12 1.978071075 - -0.724243279
7 BD(2)C3-C4 13, 14 1.620063415 - -0.274952704
8 BD(1)C3-C8 15, 16 1.972215136 - -0.715267009
9 BD(1)C4-C5 17, 18 1.975361961 - -0.718318978
10 BD(1)C4-H15 19, 20 1.976195695 - -0.538250128
11 BD(1)C5-C6 21, 22 1.972773550 - -0.703766861
12 BD(2)C5-C6 23, 24 1.619382565 - -0.258782883
13 BD(1)C5-H14 25, 26 1.977309403 - -0.522380716
14 BD(1)C6-C7 27, 28 1.974556937 - -0.705173074
15 BD(1)C6-C11 29, 30 1.981177856 - -0.673245580
16 BD(1)C7-C8 31, 32 1.976524653 - -0.721165468
17 BD(2)C7-C8 33, 34 1.701204939 - -0.269919771
18 BD(1)C7-H10 35, 36 1.977876531 - -0.532104120
19 BD(1)C8-H9 37, 38 1.976659217 - -0.528663585
20 BD(1)C11-O12 39, 40 1.995855354 - -1.073397663
21 BD(2)C11-O12 41, 42 1.981027061 - -0.380110180
22 BD(1)C11-H13 43, 44 1.985994280 - -0.532379132
23 CR(1)C1 45 1.999242479 - -10.117764589
24 CR(1)O2 46 1.999701803 - -18.975773443
25 CR(1)C3 47 1.998816054 - -10.125020552
26 CR(1)C4 48 1.999047909 - -10.045740846
27 CR(1)C5 49 1.999078945 - -10.044633690
28 CR(1)C6 50 1.998951699 - -10.042523543
29 CR(1)C7 51 1.999092743 - -10.048186947
30 CR(1)C8 52 1.999053066 - -10.040522490
31 CR(1)C11 53 1.999353989 - -10.131338193
32 CR(1)O12 54 1.999765488 - -18.858224790
33 LP(1)O2 55 1.963963143 - -0.562541302
34 LP(2)O2 56 1.828147863 - -0.334984281
35 LP(1)O12 57 1.985023947 - -0.696177650
36 LP(2)O12 58 1.880941930 - -0.267416267
37 RY*(1)C1 59 0.002499445 - 1.141652644
38 RY*(2)C1 60 0.001857021 - 1.581541866
39 RY*(3)C1 61 0.001549034 - 0.817745479
40 RY*(4)C1 62 0.000393272 - 1.765800962
41 RY*(5)C1 63 0.000288107 - 0.612430879
42 RY*(6)C1 64 0.000144478 - 1.395704113
43 RY*(7)C1 65 0.000052400 - 2.879593048
44 RY*(8)C1 66 0.000007197 - 1.569753962
45 RY*(9)C1 67 0.000016051 - 0.867595711
46 RY*(10)C1 68 0.000000291 - 21.792687621
47 RY*(11)C1 69 0.000003396 - 1.581907665
48 RY*(12)C1 70 0.000001395 - 2.535986393
49 RY*(13)C1 71 0.000000729 - 1.347159252
50 RY*(14)C1 72 0.000003576 - 3.044827399
51 RY*(15)C1 73 0.000002022 - 2.431913354
52 RY*(16)C1 74 0.000007007 - 2.167716226
53 RY*(17)C1 75 0.000007371 - 2.403569175
54 RY*(18)C1 76 0.000007355 - 2.595928148
55 RY*(19)C1 77 0.000002582 - 1.759847492
56 RY*(20)C1 78 0.000002462 - 2.635042329
57 RY*(21)C1 79 0.000000755 - 2.612646230
58 RY*(22)C1 80 0.000001302 - 2.804163718
59 RY*(1)O2 81 0.004532620 - 0.751450099
60 RY*(2)O2 82 0.003405648 - 0.792371350
61 RY*(3)O2 83 0.001094770 - 1.376329857
62 RY*(4)O2 84 0.000765079 - 0.901604811
63 RY*(5)O2 85 0.000280197 - 1.738432176
64 RY*(6)O2 86 0.000162235 - 1.846427576
65 RY*(7)O2 87 0.000152000 - 2.287422077
66 RY*(8)O2 88 0.000103520 - 3.908454830
67 RY*(9)O2 89 0.000059877 - 3.325057290
68 RY*(10)O2 90 0.000038578 - 2.143009506
69 RY*(11)O2 91 0.000039562 - 2.258926282
70 RY*(12)O2 92 0.000010399 - 1.589790015
71 RY*(13)O2 93 0.000008920 - 3.059186544
72 RY*(14)O2 94 0.000004235 - 6.484858773
73 RY*(15)O2 95 0.000000792 - 4.935898357
74 RY*(16)O2 96 0.000001361 - 5.260755751
75 RY*(17)O2 97 0.000000053 - 49.282353185
76 RY*(18)O2 98 0.000005332 - 4.969804362
77 RY*(19)O2 99 0.000000159 - 4.910129499
78 RY*(20)O2 100 0.000007921 - 6.277054001
79 RY*(21)O2 101 0.000001877 - 1.077112479
80 RY*(22)O2 102 0.000000206 - 6.731815456
81 RY*(1)C3 103 0.006791964 - 1.277988082
82 RY*(2)C3 104 0.003936524 - 1.537686705
83 RY*(3)C3 105 0.001730214 - 1.709379799
84 RY*(4)C3 106 0.001552339 - 1.969316104
85 RY*(5)C3 107 0.000819188 - 2.378510087
86 RY*(6)C3 108 0.000611690 - 3.205211411
87 RY*(7)C3 109 0.000524106 - 2.599804324
88 RY*(8)C3 110 0.000336242 - 1.605142702
89 RY*(9)C3 111 0.000315836 - 0.844240335
90 RY*(10)C3 112 0.000137979 - 2.268508162
91 RY*(11)C3 113 0.000112211 - 4.458137131
92 RY*(12)C3 114 0.000082134 - 1.778051754
93 RY*(13)C3 115 0.000083090 - 3.464827894
94 RY*(14)C3 116 0.000028927 - 5.005177666
95 RY*(15)C3 117 0.000028303 - 1.373372716
96 RY*(16)C3 118 0.000024016 - 1.798501141
97 RY*(17)C3 119 0.000000007 - 2.690813516
98 RY*(18)C3 120 0.000001729 - 12.167442179
99 RY*(19)C3 121 0.000006725 - 5.019227099
100 RY*(20)C3 122 0.000000442 - 1.245531150
101 RY*(21)C3 123 0.000000056 - 1.679440390
102 RY*(22)C3 124 0.000003567 - 3.391200487
103 RY*(1)C4 125 0.004791574 - 1.331573331
104 RY*(2)C4 126 0.001636086 - 1.649781836
105 RY*(3)C4 127 0.001184616 - 0.386190834
106 RY*(4)C4 128 0.000781250 - 1.905697249
107 RY*(5)C4 129 0.000433474 - 1.410182134
108 RY*(6)C4 130 0.000399133 - 2.148243403
109 RY*(7)C4 131 0.000247744 - 1.628575873
110 RY*(8)C4 132 0.000188358 - 0.712540756
111 RY*(9)C4 133 0.000180213 - 1.175335469
112 RY*(10)C4 134 0.000086721 - 2.603881314
113 RY*(11)C4 135 0.000082474 - 2.472958291
114 RY*(12)C4 136 0.000036076 - 3.041253309
115 RY*(13)C4 137 0.000039042 - 4.199873562
116 RY*(14)C4 138 0.000012896 - 1.887938059
117 RY*(15)C4 139 0.000013028 - 3.052570518
118 RY*(16)C4 140 0.000017544 - 1.869147596
119 RY*(17)C4 141 0.000009297 - 2.954935991
120 RY*(18)C4 142 0.000000044 - 3.326481142
121 RY*(19)C4 143 0.000000518 - 1.136258239
122 RY*(20)C4 144 0.000000259 - 2.810917769
123 RY*(21)C4 145 0.000004141 - 18.000867237
124 RY*(22)C4 146 0.000001714 - 3.434668147
125 RY*(1)C5 147 0.006373958 - 1.329804181
126 RY*(2)C5 148 0.003401076 - 1.017710268
127 RY*(3)C5 149 0.000809465 - 0.964422227
128 RY*(4)C5 150 0.000753779 - 1.987319113
129 RY*(5)C5 151 0.000514681 - 2.188339584
130 RY*(6)C5 152 0.000447467 - 2.342646625
131 RY*(7)C5 153 0.000327794 - 1.910540414
132 RY*(8)C5 154 0.000238084 - 1.176026124
133 RY*(9)C5 155 0.000150070 - 2.629719689
134 RY*(10)C5 156 0.000107483 - 1.108873689
135 RY*(11)C5 157 0.000060966 - 2.000796188
136 RY*(12)C5 158 0.000057955 - 2.669513498
137 RY*(13)C5 159 0.000034560 - 3.197276827
138 RY*(14)C5 160 0.000010328 - 2.703253031
139 RY*(15)C5 161 0.000007389 - 2.609909685
140 RY*(16)C5 162 0.000004353 - 19.967096258
141 RY*(17)C5 163 0.000004036 - 2.009420295
142 RY*(18)C5 164 0.000004814 - 1.901284686
143 RY*(19)C5 165 0.000008087 - 1.226725227
144 RY*(20)C5 166 0.000003069 - 2.818581067
145 RY*(21)C5 167 0.000012005 - 1.726257276
146 RY*(22)C5 168 0.000002381 - 3.501403388
147 RY*(1)C6 169 0.007399252 - 1.445961919
148 RY*(2)C6 170 0.003778509 - 1.444510539
149 RY*(3)C6 171 0.001183667 - 1.375643230
150 RY*(4)C6 172 0.001045181 - 0.637519788
151 RY*(5)C6 173 0.000641559 - 2.263678529
152 RY*(6)C6 174 0.000577805 - 2.788444291
153 RY*(7)C6 175 0.000405812 - 2.831667156
154 RY*(8)C6 176 0.000233064 - 2.206229590
155 RY*(9)C6 177 0.000242234 - 1.603952626
156 RY*(10)C6 178 0.000128916 - 2.927069805
157 RY*(11)C6 179 0.000095051 - 3.184700691
158 RY*(12)C6 180 0.000066836 - 2.110718744
159 RY*(13)C6 181 0.000034684 - 3.766985206
160 RY*(14)C6 182 0.000043301 - 2.205778673
161 RY*(15)C6 183 0.000011162 - 1.134401720
162 RY*(16)C6 184 0.000020944 - 2.550165576
163 RY*(17)C6 185 0.000000286 - 1.306046098
164 RY*(18)C6 186 0.000002843 - 19.153096546
165 RY*(19)C6 187 0.000000150 - 2.817783192
166 RY*(20)C6 188 0.000005097 - 0.606656496
167 RY*(21)C6 189 0.000000235 - 2.150011239
168 RY*(22)C6 190 0.000001290 - 3.345715355
169 RY*(1)C7 191 0.006050097 - 1.335164075
170 RY*(2)C7 192 0.002275335 - 0.969890953
171 RY*(3)C7 193 0.000771393 - 2.126258159
172 RY*(4)C7 194 0.000677290 - 0.912136295
173 RY*(5)C7 195 0.000574018 - 1.760221693
174 RY*(6)C7 196 0.000434609 - 2.198703881
175 RY*(7)C7 197 0.000206252 - 2.549586085
176 RY*(8)C7 198 0.000147235 - 2.487938587
177 RY*(9)C7 199 0.000125539 - 1.327881745
178 RY*(10)C7 200 0.000106616 - 2.829065432
179 RY*(11)C7 201 0.000071202 - 1.484907769
180 RY*(12)C7 202 0.000072724 - 2.409965731
181 RY*(13)C7 203 0.000011397 - 2.179717821
182 RY*(14)C7 204 0.000019301 - 2.956211492
183 RY*(15)C7 205 0.000010665 - 3.234230742
184 RY*(16)C7 206 0.000011273 - 1.847078530
185 RY*(17)C7 207 0.000003628 - 0.415145617
186 RY*(18)C7 208 0.000001382 - 3.250887050
187 RY*(19)C7 209 0.000001525 - 2.843411177
188 RY*(20)C7 210 0.000005151 - 3.144124818
189 RY*(21)C7 211 0.000005076 - 16.882548693
190 RY*(22)C7 212 0.000004047 - 3.509578261
191 RY*(1)C8 213 0.006208375 - 1.320976177
192 RY*(2)C8 214 0.002913178 - 1.114214955
193 RY*(3)C8 215 0.000873606 - 2.006692355
194 RY*(4)C8 216 0.000869516 - 0.457162622
195 RY*(5)C8 217 0.000413207 - 2.152933437
196 RY*(6)C8 218 0.000367426 - 2.555953003
197 RY*(7)C8 219 0.000174956 - 2.246349869
198 RY*(8)C8 220 0.000163771 - 1.042928613
199 RY*(9)C8 221 0.000117405 - 1.482181303
200 RY*(10)C8 222 0.000101991 - 2.206348822
201 RY*(11)C8 223 0.000051543 - 2.377177647
202 RY*(12)C8 224 0.000033812 - 2.794185186
203 RY*(13)C8 225 0.000020339 - 1.917077596
204 RY*(14)C8 226 0.000011880 - 1.110964170
205 RY*(15)C8 227 0.000015241 - 1.089831731
206 RY*(16)C8 228 0.000011637 - 3.183093971
207 RY*(17)C8 229 0.000000247 - 2.360229892
208 RY*(18)C8 230 0.000000011 - 2.291762395
209 RY*(19)C8 231 0.000002784 - 20.333325894
210 RY*(20)C8 232 0.000008101 - 2.641099479
211 RY*(21)C8 233 0.000000003 - 2.535394157
212 RY*(22)C8 234 0.000002295 - 3.395532211
213 RY*(1)H9 235 0.000939566 - 1.461843500
214 RY*(2)H9 236 0.000215629 - 1.947310566
215 RY*(3)H9 237 0.000143450 - 1.831777113
216 RY*(4)H9 238 0.000038494 - 2.580559589
217 RY*(5)H9 239 0.000044312 - 2.662448790
218 RY*(1)H10 240 0.001014972 - 1.413528930
219 RY*(2)H10 241 0.000199695 - 1.912344282
220 RY*(3)H10 242 0.000173167 - 1.910741580
221 RY*(4)H10 243 0.000057448 - 2.651462621
222 RY*(5)H10 244 0.000033120 - 2.541486571
223 RY*(1)C11 245 0.012003038 - 1.191764337
224 RY*(2)C11 246 0.004201071 - 1.832906567
225 RY*(3)C11 247 0.002198337 - 1.194685142
226 RY*(4)C11 248 0.001282095 - 2.022076819
227 RY*(5)C11 249 0.000285842 - 1.633538277
228 RY*(6)C11 250 0.000174568 - 3.490447502
229 RY*(7)C11 251 0.000175370 - 0.549491272
230 RY*(8)C11 252 0.000129079 - 3.286260366
231 RY*(9)C11 253 0.000044539 - 1.356383079
232 RY*(10)C11 254 0.000001659 - 12.899980565
233 RY*(11)C11 255 0.000003875 - 0.662664840
234 RY*(12)C11 256 0.000010432 - 8.822276464
235 RY*(13)C11 257 0.000004660 - 1.543609454
236 RY*(14)C11 258 0.000006035 - 2.721668390
237 RY*(15)C11 259 0.000004764 - 1.848299914
238 RY*(16)C11 260 0.000000935 - 2.731990271
239 RY*(17)C11 261 0.000001810 - 2.631695657
240 RY*(18)C11 262 0.000004982 - 2.074259192
241 RY*(19)C11 263 0.000010053 - 3.119574434
242 RY*(20)C11 264 0.000004131 - 2.860659854
243 RY*(21)C11 265 0.000000181 - 2.548113191
244 RY*(22)C11 266 0.000008824 - 3.094795885
245 RY*(1)O12 267 0.004295208 - 0.919422169
246 RY*(2)O12 268 0.000799254 - 0.908172563
247 RY*(3)O12 269 0.000779506 - 1.089659254
248 RY*(4)O12 270 0.000140074 - 1.218233998
249 RY*(5)O12 271 0.000092118 - 2.245461443
250 RY*(6)O12 272 0.000063224 - 1.836567621
251 RY*(7)O12 273 0.000027562 - 2.327276892
252 RY*(8)O12 274 0.000008847 - 1.068371267
253 RY*(9)O12 275 0.000002704 - 4.752542811
254 RY*(10)O12 276 0.000012492 - 1.751159086
255 RY*(11)O12 277 0.000008403 - 0.901787377
256 RY*(12)O12 278 0.000000280 - 4.828618208
257 RY*(13)O12 279 0.000003868 - 3.635188039
258 RY*(14)O12 280 0.000000127 - 6.790174259
259 RY*(15)O12 281 0.000007116 - 1.554600676
260 RY*(16)O12 282 0.000000014 - 6.697283571
261 RY*(17)O12 283 0.000000016 - 49.564338962
262 RY*(18)O12 284 0.000000001 - 6.422350908
263 RY*(19)O12 285 0.000003690 - 2.284726445
264 RY*(20)O12 286 0.000000542 - 6.654991529
265 RY*(21)O12 287 0.000005377 - 1.495147236
266 RY*(22)O12 288 0.000000265 - 6.803649685
267 RY*(1)H13 289 0.002650424 - 0.543059898
268 RY*(2)H13 290 0.000141837 - 2.207198580
269 RY*(3)H13 291 0.000092520 - 2.261684625
270 RY*(4)H13 292 0.000076505 - 1.703519866
271 RY*(5)H13 293 0.000036620 - 2.653881789
272 RY*(1)H14 294 0.001346586 - 1.341909089
273 RY*(2)H14 295 0.000190783 - 1.926268988
274 RY*(3)H14 296 0.000177731 - 2.059338862
275 RY*(4)H14 297 0.000050991 - 2.610290235
276 RY*(5)H14 298 0.000031416 - 2.543024392
277 RY*(1)H15 299 0.000850601 - 1.213860752
278 RY*(2)H15 300 0.000246237 - 1.943621097
279 RY*(3)H15 301 0.000147227 - 1.909900509
280 RY*(4)H15 302 0.000059249 - 2.785208787
281 RY*(5)H15 303 0.000036792 - 2.619909548
282 RY*(1)H16 304 0.000336829 - 0.586096008
283 RY*(2)H16 305 0.000164788 - 2.062253946
284 RY*(3)H16 306 0.000120403 - 1.800739116
285 RY*(4)H16 307 0.000057009 - 2.080389089
286 RY*(5)H16 308 0.000019015 - 2.657133428
287 RY*(1)H17 309 0.001398952 - 0.560782940
288 RY*(2)H17 310 0.000210732 - 2.080659304
289 RY*(3)H17 311 0.000102719 - 1.903710657
290 RY*(4)H17 312 0.000080684 - 2.016471581
291 RY*(5)H17 313 0.000035418 - 2.759779427
292 RY*(1)H18 314 0.001398952 - 0.560782940
293 RY*(2)H18 315 0.000210732 - 2.080659304
294 RY*(3)H18 316 0.000102719 - 1.903710657
295 RY*(4)H18 317 0.000080684 - 2.016471581
296 RY*(5)H18 318 0.000035418 - 2.759779427
297 BD*(1)C1-O2 0.009733051 - 0.261208884
298 BD*(1)C1-H16 0.008844535 - 0.376026573
299 BD*(1)C1-H17 0.017717784 - 0.356870499
300 BD*(1)C1-H18 0.017717784 - 0.356870499
301 BD*(1)O2-C3 0.029958263 - 0.350097647
302 BD*(1)C3-C4 0.029996336 - 0.533886651
303 BD*(2)C3-C4 0.395224958 - 0.004797753
304 BD*(1)C3-C8 0.023292314 - 0.538831998
305 BD*(1)C4-C5 0.013057107 - 0.570571912
306 BD*(1)C4-H15 0.014467327 - 0.419072591
307 BD*(1)C5-C6 0.024881029 - 0.560401014
308 BD*(2)C5-C6 0.383628424 - 0.020633866
309 BD*(1)C5-H14 0.015005692 - 0.432815917
310 BD*(1)C6-C7 0.022304186 - 0.554533357
311 BD*(1)C6-C11 0.058670991 - 0.452590051
312 BD*(1)C7-C8 0.012225220 - 0.572131910
313 BD*(2)C7-C8 0.297980813 - 0.017889714
314 BD*(1)C7-H10 0.015323272 - 0.420214462
315 BD*(1)C8-H9 0.013362007 - 0.417493296
316 BD*(1)C11-O12 0.003632968 - 0.607603674
317 BD*(2)C11-O12 0.129704311 - 0.006281294
318 BD*(1)C11-H13 0.068034173 - 0.350929389

Quote

TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921)