WebMO Job Summary

261977: C7H5O2(-1) 4'-hydroxybenzaldehde conjugate base, 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 C7H5O2(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -420.393671217 Hartree
Dipole Moment 2.3908 Debye
Server class (262922)
CPU time 355.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.1479553 0.17171730518
b 1.0093092 0.03366693101
c 0.8438615 0.02814818977

Partial Charges

Atom Symbol Charge
1 C -0.599303  
2 C 0.821196  
3 C -0.211366  
4 C 0.052704  
5 C -0.063673  
6 C -0.011611  
7 H 0.047926  
8 O -0.639738  
9 H 0.051892  
10 H 0.082089  
11 C -0.075112  
12 O -0.527125  
13 H 0.024535  
14 H 0.047586  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -18.95464
2 - 2 - -18.9137
3 - 2 - -10.09909
4 - 2 - -10.07505
5 - 2 - -10.0386
6 - 2 - -10.03311
7 - 2 - -10.01889
8 - 2 - -10.01565
9 - 2 - -10.01396
10 - 2 - -0.87781
11 - 2 - -0.8375
12 - 2 - -0.6991
13 - 2 - -0.6051
14 - 2 - -0.58954
15 - 2 - -0.47891
16 - 2 - -0.4586
17 - 2 - -0.4178
18 - 2 - -0.35495
19 - 2 - -0.32177
20 - 2 - -0.30796
21 - 2 - -0.28071
22 - 2 - -0.27714
23 - 2 - -0.26662
24 - 2 - -0.25614
25 - 2 - -0.22856
26 - 2 - -0.22731
27 - 2 - -0.20115
28 - 2 - -0.16639
29 - 2 - -0.11831
30 - 2 - -0.10919
31 - 2 - -0.07964
32 - 2 - -0.04985
33 - 0 - 0.0975
34 - 0 - 0.11655
35 - 0 - 0.1319
36 - 0 - 0.13287
37 - 0 - 0.13945
38 - 0 - 0.1552
39 - 0 - 0.15827
40 - 0 - 0.16211
41 - 0 - 0.18082
42 - 0 - 0.1888
43 - 0 - 0.19212
44 - 0 - 0.20013
45 - 0 - 0.20227
46 - 0 - 0.21228
47 - 0 - 0.22174
48 - 0 - 0.23944
49 - 0 - 0.24413
50 - 0 - 0.25629
51 - 0 - 0.25778
52 - 0 - 0.26478
53 - 0 - 0.26527
54 - 0 - 0.28047
55 - 0 - 0.28343
56 - 0 - 0.28455
57 - 0 - 0.29749
58 - 0 - 0.30522
59 - 0 - 0.31591
60 - 0 - 0.3217
61 - 0 - 0.33113
62 - 0 - 0.33314
63 - 0 - 0.34049
64 - 0 - 0.34401
65 - 0 - 0.34589
66 - 0 - 0.36318
67 - 0 - 0.36879
68 - 0 - 0.37401
69 - 0 - 0.38729
70 - 0 - 0.3904
71 - 0 - 0.40508
72 - 0 - 0.41835
73 - 0 - 0.4225
74 - 0 - 0.42534
75 - 0 - 0.4333
76 - 0 - 0.44961
77 - 0 - 0.45932
78 - 0 - 0.47275
79 - 0 - 0.48177
80 - 0 - 0.50957
81 - 0 - 0.52986
82 - 0 - 0.54156
83 - 0 - 0.55674
84 - 0 - 0.59363
85 - 0 - 0.62077
86 - 0 - 0.63101
87 - 0 - 0.63385
88 - 0 - 0.65351
89 - 0 - 0.65475
90 - 0 - 0.65968
91 - 0 - 0.67356
92 - 0 - 0.68159
93 - 0 - 0.6837
94 - 0 - 0.71684
95 - 0 - 0.72328
96 - 0 - 0.73582
97 - 0 - 0.74093
98 - 0 - 0.74124
99 - 0 - 0.76749
100 - 0 - 0.77284
101 - 0 - 0.7878
102 - 0 - 0.79219
103 - 0 - 0.82344
104 - 0 - 0.82835
105 - 0 - 0.83199
106 - 0 - 0.85069
107 - 0 - 0.86022
108 - 0 - 0.88581
109 - 0 - 0.88882
110 - 0 - 0.90977
111 - 0 - 0.9128
112 - 0 - 0.91699
113 - 0 - 0.92462
114 - 0 - 0.93608
115 - 0 - 0.9574
116 - 0 - 0.96368
117 - 0 - 0.97429
118 - 0 - 0.99216
119 - 0 - 1.01417
120 - 0 - 1.02403
121 - 0 - 1.02609
122 - 0 - 1.05397
123 - 0 - 1.05437
124 - 0 - 1.09937
125 - 0 - 1.16203
126 - 0 - 1.17863
127 - 0 - 1.19169
128 - 0 - 1.20764
129 - 0 - 1.21877
130 - 0 - 1.25389
131 - 0 - 1.27681
132 - 0 - 1.27828
133 - 0 - 1.29679
134 - 0 - 1.30568
135 - 0 - 1.31965
136 - 0 - 1.35241
137 - 0 - 1.36017
138 - 0 - 1.38151
139 - 0 - 1.38387
140 - 0 - 1.38822
141 - 0 - 1.39288
142 - 0 - 1.41779
143 - 0 - 1.44073
144 - 0 - 1.47662
145 - 0 - 1.49108
146 - 0 - 1.49527
147 - 0 - 1.51235
148 - 0 - 1.5357
149 - 0 - 1.58563
150 - 0 - 1.61195
151 - 0 - 1.64149
152 - 0 - 1.64725
153 - 0 - 1.66857
154 - 0 - 1.71428
155 - 0 - 1.76294
156 - 0 - 1.77031
157 - 0 - 1.80317
158 - 0 - 1.81755
159 - 0 - 1.85831
160 - 0 - 1.86451
161 - 0 - 1.87583
162 - 0 - 1.91384
163 - 0 - 1.91941
164 - 0 - 1.94724
165 - 0 - 1.95468
166 - 0 - 1.98795
167 - 0 - 2.03679
168 - 0 - 2.07451
169 - 0 - 2.12139
170 - 0 - 2.13881
171 - 0 - 2.18649
172 - 0 - 2.22646
173 - 0 - 2.23887
174 - 0 - 2.30921
175 - 0 - 2.3954
176 - 0 - 2.44702
177 - 0 - 2.47431
178 - 0 - 2.53595
179 - 0 - 2.62221
180 - 0 - 2.64409
181 - 0 - 2.71248
182 - 0 - 2.74887
183 - 0 - 2.78562
184 - 0 - 2.81293
185 - 0 - 2.8142
186 - 0 - 2.84399
187 - 0 - 2.88362
188 - 0 - 2.88763
189 - 0 - 2.89706
190 - 0 - 2.90618
191 - 0 - 2.91353
192 - 0 - 3.00237
193 - 0 - 3.00611
194 - 0 - 3.02477
195 - 0 - 3.03685
196 - 0 - 3.07497
197 - 0 - 3.15055
198 - 0 - 3.23485
199 - 0 - 3.24028
200 - 0 - 3.256
201 - 0 - 3.26068
202 - 0 - 3.29193
203 - 0 - 3.29328
204 - 0 - 3.29703
205 - 0 - 3.38359
206 - 0 - 3.44343
207 - 0 - 3.46336
208 - 0 - 3.48394
209 - 0 - 3.48578
210 - 0 - 3.50806
211 - 0 - 3.50966
212 - 0 - 3.53026
213 - 0 - 3.53189
214 - 0 - 3.54966
215 - 0 - 3.60232
216 - 0 - 3.60639
217 - 0 - 3.62958
218 - 0 - 3.63033
219 - 0 - 3.69494
220 - 0 - 3.70373
221 - 0 - 3.72442
222 - 0 - 3.73084
223 - 0 - 3.75098
224 - 0 - 3.7587
225 - 0 - 3.80064
226 - 0 - 3.80473
227 - 0 - 3.83839
228 - 0 - 3.84755
229 - 0 - 3.86573
230 - 0 - 3.90424
231 - 0 - 3.9117
232 - 0 - 3.9314
233 - 0 - 3.97036
234 - 0 - 4.0382
235 - 0 - 4.06717
236 - 0 - 4.08943
237 - 0 - 4.10095
238 - 0 - 4.18031
239 - 0 - 4.22972
240 - 0 - 4.25226
241 - 0 - 4.27856
242 - 0 - 4.32738
243 - 0 - 4.57079
244 - 0 - 4.67922
245 - 0 - 4.8447
246 - 0 - 4.8692
247 - 0 - 5.06479
248 - 0 - 5.19711
249 - 0 - 5.25994
250 - 0 - 5.31036
251 - 0 - 5.38066
252 - 0 - 5.5961
253 - 0 - 6.16321
254 - 0 - 6.19787
255 - 0 - 6.95472
256 - 0 - 7.00594
257 - 0 - 7.01791
258 - 0 - 7.07105
259 - 0 - 7.17636
260 - 0 - 7.2267
261 - 0 - 7.38046
262 - 0 - 7.39497
263 - 0 - 7.44154
264 - 0 - 7.46728
265 - 0 - 23.88127
266 - 0 - 24.10953
267 - 0 - 24.19328
268 - 0 - 24.20722
269 - 0 - 24.25616
270 - 0 - 24.28495
271 - 0 - 24.35707
272 - 0 - 50.15439
273 - 0 - 50.24461
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.16275  
2 C -0.27354  
3 C -0.16003  
4 C -0.29897  
5 C 0.41047  
6 C -0.32363  
7 H 0.18613  
8 O -0.73041  
9 H 0.18625  
10 H 0.19857  
11 C 0.37954  
12 O -0.66531  
13 H 0.07360  
14 H 0.18008  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999092445 - -9.888188993
2 C1 Val(2S) 0.937643841 - -0.015458940
3 C1 Ryd(4S) 0.000977418 - 1.511947550
4 C1 Ryd(3S) 0.000128741 - 1.285969400
5 C1 Ryd(5S) 0.000021834 - 21.142555110
6 C1 Val(2p) 1.112526611 - 0.097430249
7 C1 Ryd(4p) 0.005397270 - 1.090845953
8 C1 Ryd(3p) 0.000426780 - 0.698916739
9 C1 Ryd(5p) 0.000104380 - 3.590640129
10 C1 Val(2p) 1.109671494 - 0.088069273
11 C1 Ryd(4p) 0.004893628 - 1.140770593
12 C1 Ryd(3p) 0.000306275 - 0.670539019
13 C1 Ryd(5p) 0.000147783 - 3.699793734
14 C1 Val(2p) 0.984694575 - 0.030888501
15 C1 Ryd(4p) 0.001159493 - 0.619215222
16 C1 Ryd(3p) 0.000579849 - 0.462082663
17 C1 Ryd(5p) 0.000014789 - 2.926897592
18 C1 Ryd(3d) 0.000596465 - 2.462918398
19 C1 Ryd(4d) 0.000753857 - 3.724499556
20 C1 Ryd(3d) 0.000230580 - 1.675718945
21 C1 Ryd(4d) 0.000094666 - 2.989375836
22 C1 Ryd(3d) 0.000607033 - 1.697470325
23 C1 Ryd(4d) 0.000114049 - 3.017583241
24 C1 Ryd(3d) 0.000900743 - 2.363372039
25 C1 Ryd(4d) 0.000259543 - 3.630017221
26 C1 Ryd(3d) 0.001263064 - 2.126457138
27 C1 Ryd(4d) 0.000138961 - 3.357974292
28 C2 Cor(1S) 1.998954921 - -9.874520664
29 C2 Val(2S) 0.898754017 - 0.014932801
30 C2 Ryd(4S) 0.001241955 - 1.077845042
31 C2 Ryd(3S) 0.000077453 - 0.859469196
32 C2 Ryd(5S) 0.000016229 - 22.214382885
33 C2 Val(2p) 1.096349889 - 0.086331037
34 C2 Ryd(4p) 0.004644205 - 1.376292368
35 C2 Ryd(3p) 0.000257025 - 0.949675167
36 C2 Ryd(5p) 0.000129526 - 3.333546736
37 C2 Val(2p) 1.097200370 - 0.079001660
38 C2 Ryd(4p) 0.006201049 - 1.611886184
39 C2 Ryd(3p) 0.000201270 - 1.120547941
40 C2 Ryd(5p) 0.000093771 - 3.341214728
41 C2 Val(2p) 1.161048505 - 0.040120050
42 C2 Ryd(4p) 0.002844480 - 0.693689583
43 C2 Ryd(3p) 0.000406321 - 0.626883934
44 C2 Ryd(5p) 0.000019691 - 2.802794799
45 C2 Ryd(3d) 0.000636067 - 2.050111830
46 C2 Ryd(4d) 0.000743206 - 3.895822001
47 C2 Ryd(3d) 0.000182247 - 1.308113963
48 C2 Ryd(4d) 0.000242167 - 3.449247050
49 C2 Ryd(3d) 0.000541969 - 1.263736517
50 C2 Ryd(4d) 0.000179234 - 3.448307400
51 C2 Ryd(3d) 0.000741571 - 2.350984885
52 C2 Ryd(4d) 0.000691081 - 3.883309540
53 C2 Ryd(3d) 0.001096400 - 1.789202274
54 C2 Ryd(4d) 0.000043651 - 3.627115403
55 C3 Cor(1S) 1.999068048 - -9.882623948
56 C3 Val(2S) 0.939889131 - -0.009931432
57 C3 Ryd(4S) 0.001458751 - 1.403434206
58 C3 Ryd(3S) 0.000127694 - 0.758405427
59 C3 Ryd(5S) 0.000016979 - 21.870756008
60 C3 Val(2p) 1.143930535 - 0.098730799
61 C3 Ryd(4p) 0.005485680 - 1.276223804
62 C3 Ryd(3p) 0.000423822 - 0.703475239
63 C3 Ryd(5p) 0.000109830 - 3.418123336
64 C3 Val(2p) 1.091599035 - 0.096617406
65 C3 Ryd(4p) 0.004874060 - 1.183399719
66 C3 Ryd(3p) 0.000264846 - 0.829666533
67 C3 Ryd(5p) 0.000167003 - 3.579005671
68 C3 Val(2p) 0.965334584 - 0.038083022
69 C3 Ryd(4p) 0.001366334 - 0.679712112
70 C3 Ryd(3p) 0.000890230 - 0.453525132
71 C3 Ryd(5p) 0.000011505 - 2.894610838
72 C3 Ryd(3d) 0.000898911 - 2.386898732
73 C3 Ryd(4d) 0.000437368 - 3.689312186
74 C3 Ryd(3d) 0.000265731 - 1.683824967
75 C3 Ryd(4d) 0.000093881 - 2.947049024
76 C3 Ryd(3d) 0.000454239 - 1.734432959
77 C3 Ryd(4d) 0.000145011 - 3.022945906
78 C3 Ryd(3d) 0.000956888 - 2.433786871
79 C3 Ryd(4d) 0.000394224 - 3.672596735
80 C3 Ryd(3d) 0.001273483 - 2.196681341
81 C3 Ryd(4d) 0.000091765 - 3.397864026
82 C4 Cor(1S) 1.999064619 - -9.873313975
83 C4 Val(2S) 0.973738685 - -0.023816635
84 C4 Ryd(4S) 0.002234803 - 1.297153827
85 C4 Ryd(3S) 0.000063787 - 0.784197775
86 C4 Ryd(5S) 0.000013800 - 22.170844683
87 C4 Val(2p) 1.124312025 - 0.097204682
88 C4 Ryd(4p) 0.004500261 - 1.191606637
89 C4 Ryd(3p) 0.000480227 - 0.962457688
90 C4 Ryd(5p) 0.000128013 - 3.272856455
91 C4 Val(2p) 1.101517894 - 0.101456593
92 C4 Ryd(4p) 0.005600564 - 1.201290084
93 C4 Ryd(3p) 0.000353987 - 0.985845061
94 C4 Ryd(5p) 0.000134818 - 3.367465923
95 C4 Val(2p) 1.078050065 - 0.037403518
96 C4 Ryd(4p) 0.002684506 - 0.647149133
97 C4 Ryd(3p) 0.000742927 - 0.605877284
98 C4 Ryd(5p) 0.000016094 - 2.773983264
99 C4 Ryd(3d) 0.000862856 - 2.342073260
100 C4 Ryd(4d) 0.000561080 - 3.833947595
101 C4 Ryd(3d) 0.000345676 - 1.496669145
102 C4 Ryd(4d) 0.000045261 - 3.163665648
103 C4 Ryd(3d) 0.000390789 - 1.533236501
104 C4 Ryd(4d) 0.000110085 - 3.210407214
105 C4 Ryd(3d) 0.001394998 - 2.224295462
106 C4 Ryd(4d) 0.000183000 - 3.727720689
107 C4 Ryd(3d) 0.001391355 - 2.047191299
108 C4 Ryd(4d) 0.000052536 - 3.522635317
109 C5 Cor(1S) 1.999100320 - -9.945099886
110 C5 Val(2S) 0.824602511 - 0.042300881
111 C5 Ryd(4S) 0.003517784 - 1.477565750
112 C5 Ryd(3S) 0.000023660 - 0.546859745
113 C5 Ryd(5S) 0.000021372 - 21.386415052
114 C5 Val(2p) 1.047640703 - 0.110264981
115 C5 Ryd(4p) 0.004129665 - 1.604634231
116 C5 Ryd(3p) 0.000322268 - 0.515061906
117 C5 Ryd(5p) 0.000232380 - 2.582865311
118 C5 Val(2p) 0.840485337 - 0.148533314
119 C5 Ryd(4p) 0.017673682 - 1.333813357
120 C5 Ryd(3p) 0.000424054 - 0.607477011
121 C5 Ryd(5p) 0.000083663 - 3.168078789
122 C5 Val(2p) 0.843337249 - 0.060318023
123 C5 Ryd(4p) 0.001006761 - 0.873913006
124 C5 Ryd(3p) 0.000437139 - 0.430270442
125 C5 Ryd(5p) 0.000142039 - 2.740182976
126 C5 Ryd(4d) 0.001856710 - 3.159960845
127 C5 Ryd(3d) 0.000247750 - 3.155925830
128 C5 Ryd(4d) 0.000221565 - 2.761946986
129 C5 Ryd(3d) 0.000031805 - 2.102061428
130 C5 Ryd(4d) 0.001514829 - 2.831696050
131 C5 Ryd(3d) 0.000179449 - 2.101475750
132 C5 Ryd(4d) 0.000877491 - 3.229053736
133 C5 Ryd(3d) 0.000671904 - 3.141072298
134 C5 Ryd(4d) 0.000440068 - 3.071753679
135 C5 Ryd(3d) 0.000303700 - 2.437030810
136 C6 Cor(1S) 1.999060523 - -9.871320115
137 C6 Val(2S) 0.969793063 - -0.021304880
138 C6 Ryd(4S) 0.002658019 - 1.228562819
139 C6 Ryd(3S) 0.000094112 - 0.777798553
140 C6 Ryd(5S) 0.000011734 - 22.260914802
141 C6 Val(2p) 1.144104690 - 0.095411246
142 C6 Ryd(4p) 0.004821873 - 1.258638123
143 C6 Ryd(3p) 0.000673425 - 0.898686895
144 C6 Ryd(5p) 0.000126307 - 3.323173795
145 C6 Val(2p) 1.082896561 - 0.099878355
146 C6 Ryd(4p) 0.006115695 - 1.059096959
147 C6 Ryd(3p) 0.000250258 - 1.022007420
148 C6 Ryd(5p) 0.000172849 - 3.363909141
149 C6 Val(2p) 1.102761055 - 0.036840853
150 C6 Ryd(4p) 0.003759508 - 0.621675753
151 C6 Ryd(3p) 0.000729707 - 0.596877629
152 C6 Ryd(5p) 0.000037203 - 2.802054567
153 C6 Ryd(3d) 0.000871563 - 2.194911262
154 C6 Ryd(4d) 0.000569124 - 3.820905858
155 C6 Ryd(3d) 0.000439441 - 1.368395525
156 C6 Ryd(4d) 0.000047419 - 3.251429746
157 C6 Ryd(3d) 0.000331684 - 1.451072575
158 C6 Ryd(4d) 0.000182485 - 3.322929570
159 C6 Ryd(3d) 0.001307105 - 2.223203671
160 C6 Ryd(4d) 0.000331121 - 3.828480704
161 C6 Ryd(3d) 0.001448333 - 1.950586515
162 C6 Ryd(4d) 0.000034895 - 3.591485971
163 H7 Val(1S) 0.809529064 - 0.186625120
164 H7 Ryd(2S) 0.003536543 - 0.486660304
165 H7 Ryd(3S) 0.000191844 - 2.469282127
166 H7 Ryd(2p) 0.000247509 - 3.004933381
167 H7 Ryd(2p) 0.000106106 - 2.818756055
168 H7 Ryd(2p) 0.000262376 - 2.084468266
169 O8 Cor(1S) 1.999785943 - -18.664683601
170 O8 Val(2S) 1.702546578 - -0.690615964
171 O8 Ryd(3S) 0.000398261 - 1.629456989
172 O8 Ryd(4S) 0.000131276 - 1.674499963
173 O8 Ryd(5S) 0.000000283 - 49.838224896
174 O8 Val(2p) 1.898861032 - -0.074489481
175 O8 Ryd(3p) 0.005579121 - 0.750867021
176 O8 Ryd(4p) 0.000029450 - 1.820224127
177 O8 Ryd(5p) 0.000003491 - 5.237720862
178 O8 Val(2p) 1.555348259 - -0.105362382
179 O8 Ryd(3p) 0.001026840 - 0.693695549
180 O8 Ryd(4p) 0.000148809 - 1.926767838
181 O8 Ryd(5p) 0.000048101 - 5.253166628
182 O8 Val(2p) 1.548676035 - -0.067389772
183 O8 Ryd(3p) 0.001574628 - 0.605847121
184 O8 Ryd(4p) 0.000055046 - 1.423390697
185 O8 Ryd(5p) 0.000005510 - 5.026221481
186 O8 Ryd(3d) 0.005050717 - 2.104252020
187 O8 Ryd(4d) 0.000083393 - 7.265718013
188 O8 Ryd(3d) 0.000089731 - 1.764921448
189 O8 Ryd(4d) 0.000002553 - 6.984018619
190 O8 Ryd(3d) 0.004088596 - 1.975231921
191 O8 Ryd(4d) 0.000025875 - 7.163322338
192 O8 Ryd(3d) 0.005206085 - 2.173197367
193 O8 Ryd(4d) 0.000020786 - 7.172212590
194 O8 Ryd(3d) 0.001617475 - 1.946448261
195 O8 Ryd(4d) 0.000010297 - 7.085504661
196 H9 Val(1S) 0.809533459 - 0.188257206
197 H9 Ryd(2S) 0.003451468 - 0.493389695
198 H9 Ryd(3S) 0.000177863 - 2.455063289
199 H9 Ryd(2p) 0.000191923 - 2.944869107
200 H9 Ryd(2p) 0.000143981 - 2.883426628
201 H9 Ryd(2p) 0.000253820 - 2.083574204
202 H10 Val(1S) 0.797503669 - 0.193060370
203 H10 Ryd(2S) 0.003162589 - 0.573417127
204 H10 Ryd(3S) 0.000206794 - 2.420136406
205 H10 Ryd(2p) 0.000237320 - 3.032490607
206 H10 Ryd(2p) 0.000123126 - 2.819405618
207 H10 Ryd(2p) 0.000196412 - 2.071847917
208 C11 Cor(1S) 1.999253481 - -9.971634900
209 C11 Val(2S) 0.891259105 - -0.024058845
210 C11 Ryd(4S) 0.008593955 - 1.017641861
211 C11 Ryd(3S) 0.000092015 - 0.748600274
212 C11 Ryd(5S) 0.000039190 - 22.324037771
213 C11 Val(2p) 0.921909123 - 0.105846972
214 C11 Ryd(4p) 0.010537692 - 1.401218590
215 C11 Ryd(3p) 0.000583220 - 1.011552427
216 C11 Ryd(5p) 0.000159918 - 2.595965479
217 C11 Val(2p) 0.981025217 - 0.115333404
218 C11 Ryd(4p) 0.007155741 - 1.198894184
219 C11 Ryd(3p) 0.000521901 - 0.913120665
220 C11 Ryd(5p) 0.000206256 - 2.332182139
221 C11 Val(2p) 0.790922756 - 0.029464444
222 C11 Ryd(4p) 0.002167127 - 0.800298306
223 C11 Ryd(3p) 0.000912418 - 0.707002275
224 C11 Ryd(5p) 0.000050691 - 2.366260700
225 C11 Ryd(4d) 0.001043807 - 3.656613044
226 C11 Ryd(3d) 0.000079481 - 3.169293958
227 C11 Ryd(4d) 0.000600318 - 2.997910188
228 C11 Ryd(3d) 0.000073177 - 2.237756966
229 C11 Ryd(4d) 0.000883876 - 2.886227250
230 C11 Ryd(3d) 0.000127840 - 2.257143701
231 C11 Ryd(4d) 0.001802677 - 3.529377638
232 C11 Ryd(3d) 0.000054486 - 3.074057879
233 C11 Ryd(4d) 0.000281573 - 3.125921420
234 C11 Ryd(3d) 0.000124939 - 2.832261542
235 O12 Cor(1S) 1.999775294 - -18.706335450
236 O12 Val(2S) 1.704606572 - -0.731362171
237 O12 Ryd(3S) 0.002535398 - 1.064037124
238 O12 Ryd(4S) 0.000230121 - 1.799532459
239 O12 Ryd(5S) 0.000000294 - 49.686657686
240 O12 Val(2p) 1.663120058 - -0.135353834
241 O12 Ryd(3p) 0.001827615 - 0.779333950
242 O12 Ryd(4p) 0.000179516 - 1.119673095
243 O12 Ryd(5p) 0.000068185 - 5.502413059
244 O12 Val(2p) 1.788057478 - -0.123545108
245 O12 Ryd(3p) 0.003489854 - 0.944405636
246 O12 Ryd(4p) 0.000057241 - 1.198050329
247 O12 Ryd(5p) 0.000040053 - 5.309692507
248 O12 Val(2p) 1.482899966 - -0.101831519
249 O12 Ryd(3p) 0.001971028 - 0.619534444
250 O12 Ryd(4p) 0.000028583 - 1.152336404
251 O12 Ryd(5p) 0.000009234 - 5.029678028
252 O12 Ryd(3d) 0.005322020 - 2.171292390
253 O12 Ryd(4d) 0.000021358 - 7.161461728
254 O12 Ryd(3d) 0.003434101 - 1.719163614
255 O12 Ryd(4d) 0.000050803 - 6.974197540
256 O12 Ryd(3d) 0.001227777 - 1.665082387
257 O12 Ryd(4d) 0.000008115 - 6.922152941
258 O12 Ryd(3d) 0.004432939 - 1.934016660
259 O12 Ryd(4d) 0.000081406 - 7.113002659
260 O12 Ryd(3d) 0.001827390 - 1.872667240
261 O12 Ryd(4d) 0.000006704 - 7.017537487
262 H13 Val(1S) 0.921629859 - 0.107917245
263 H13 Ryd(2S) 0.003734771 - 0.597804742
264 H13 Ryd(3S) 0.000132153 - 2.348030448
265 H13 Ryd(2p) 0.000451111 - 2.809186860
266 H13 Ryd(2p) 0.000321725 - 2.405094109
267 H13 Ryd(2p) 0.000125462 - 1.840531386
268 H14 Val(1S) 0.817279992 - 0.168952912
269 H14 Ryd(2S) 0.001715214 - 1.495843234
270 H14 Ryd(3S) 0.000193052 - 1.791420069
271 H14 Ryd(2p) 0.000345506 - 2.942115038
272 H14 Ryd(2p) 0.000175467 - 2.837921647
273 H14 Ryd(2p) 0.000210242 - 2.053330395

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(35.20%)p1.84(64.70%)d0.00(0.10%) 0.979787514 - 0.088839261
2 BD(1)C2(C1) 2s(33.51%)p1.98(66.41%)d0.00(0.08%) 1.015539824 - 0.075983598
3 BD(1)C1(C6) 1s(37.46%)p1.67(62.42%)d0.00(0.12%) 1.007437695 - 0.083460747
4 BD(1)C6(C1) 6s(37.68%)p1.65(62.21%)d0.00(0.11%) 0.986356397 - 0.102058246
5 BD(2)C1(C6) 1s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.985825759 - 0.030016242
6 BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.105381547 - 0.035311944
7 BD(1)C1(H14) 1s(27.21%)p2.67(72.75%)d0.00(0.04%) 1.178319322 - 0.015505111
8 BD(1)H14(C1) 14s(99.95%)p0.00(0.05%) 0.817684861 - 0.172378022
9 BD(1)C2(C3) 2s(33.70%)p1.97(66.23%)d0.00(0.07%) 1.019752410 - 0.073449203
10 BD(1)C3(C2) 3s(34.65%)p1.88(65.25%)d0.00(0.10%) 0.977573389 - 0.095030928
11 BD(1)C2(C11) 2s(32.68%)p2.06(67.27%)d0.00(0.05%) 1.059980632 - 0.043962273
12 BD(1)C11(C2) 11s(40.40%)p1.47(59.55%)d0.00(0.05%) 0.970680653 - 0.080512016
13 BD(1)C3(C4) 3s(37.42%)p1.67(62.47%)d0.00(0.10%) 1.005425156 - 0.090144333
14 BD(1)C4(C3) 4s(37.86%)p1.64(62.03%)d0.00(0.11%) 0.988373339 - 0.102312643
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.966594108 - 0.036498635
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.080383680 - 0.035811650
17 BD(1)C3(H10) 3s(27.82%)p2.59(72.12%)d0.00(0.06%) 1.198477718 - 0.019333542
18 BD(1)H10(C3) 10s(99.97%)p0.00(0.03%) 0.797719435 - 0.196259672
19 BD(1)C4(C5) 4s(33.78%)p1.96(66.09%)d0.00(0.13%) 1.032678588 - 0.066986202
20 BD(1)C5(C4) 5s(34.25%)p1.92(65.70%)d0.00(0.05%) 0.999726933 - 0.075453693
21 BD(1)C4(H9) 4s(28.25%)p2.54(71.68%)d0.00(0.06%) 1.185996769 - 0.027232617
22 BD(1)H9(C4) 9s(99.98%)p0.00(0.02%) 0.809738472 - 0.191167299
23 BD(1)C5(C6) 5s(34.53%)p1.89(65.42%)d0.00(0.05%) 0.998357310 - 0.077617367
24 BD(1)C6(C5) 6s(33.86%)p1.95(66.01%)d0.00(0.13%) 1.032699152 - 0.068158209
25 BD(1)C5(O8) 5s(30.96%)p2.23(68.95%)d0.00(0.09%) 0.721773024 - 0.165307213
26 BD(1)O8(C5) 8s(39.70%)p1.51(59.88%)d0.01(0.41%) 1.284126885 - -0.278092878
27 BD(2)C5(O8) 5s(0.00%)p1.00(99.87%)d0.00(0.13%) 0.843660851 - 0.060429308
28 BD(2)O8(C5) 8s(0.00%)p1.00(99.73%)d0.00(0.27%) 1.552795820 - -0.069252083
29 BD(1)C6(H7) 6s(28.37%)p2.52(71.57%)d0.00(0.06%) 1.185761105 - 0.025971475
30 BD(1)H7(C6) 7s(99.97%)p0.00(0.03%) 0.809746029 - 0.189501270
31 BD(1)C11(O12) 11s(32.06%)p2.12(67.84%)d0.00(0.10%) 0.700246595 - 0.156481019
32 BD(1)O12(C11) 12s(40.87%)p1.44(58.67%)d0.01(0.46%) 1.300704556 - -0.326679578
33 BD(2)C11(O12) 11s(0.00%)p1.00(99.87%)d0.00(0.13%) 0.792713340 - 0.029181939
34 BD(2)O12(C11) 12s(0.00%)p1.00(99.70%)d0.00(0.30%) 1.487380615 - -0.103538996
35 BD(1)C11(H13) 11s(27.89%)p2.58(72.05%)d0.00(0.06%) 1.135302107 - -0.002403480
36 BD(1)H13(C11) 13s(99.94%)p0.00(0.06%) 0.922078317 - 0.114184219
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999095275 - -9.888469946
38 CR(1)C2 s(100.00%) 1.998955054 - -9.874658393
39 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999070418 - -9.882871782
40 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999065398 - -9.873660507
41 CR(1)C5 s(100.00%) 1.999100997 - -9.945037678
42 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999061537 - -9.871664614
43 CR(1)O8 s(100.00%)p0.00(0.00%) 1.999784491 - -18.665910081
44 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999255879 - -9.971671477
45 CR(1)O12 s(100.00%)p0.00(0.00%) 1.999773951 - -18.707437908
46 LP(1)C2 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.162356918 - 0.038168787
47 LP(1)O8 s(60.26%)p0.66(39.66%)d0.00(0.07%) 1.978601583 - -0.513222038
48 LP(2)O8 s(0.00%)p1.00(99.74%)d0.00(0.26%) 1.907689138 - -0.078057563
49 LP(1)O12 s(59.13%)p0.69(40.80%)d0.00(0.07%) 1.984345758 - -0.544564740
50 LP(2)O12 s(0.07%)p99.99(99.71%)d3.10(0.22%) 1.885204325 - -0.114682121
51 RY*(1)C1 s(0.39%)p99.99(92.05%)d19.63(7.56%) 0.006172833 - 1.448291609
52 RY*(2)C1 s(3.86%)p24.34(93.91%)d0.58(2.23%) 0.002684174 - 1.111070963
53 RY*(3)C1 s(0.00%)p1.00(31.40%)d2.18(68.60%) 0.000848945 - 1.398055568
54 RY*(4)C1 s(0.00%)p1.00(50.38%)d0.98(49.62%) 0.000673532 - 1.490843701
55 RY*(5)C1 s(44.57%)p0.17(7.51%)d1.08(47.92%) 0.000644423 - 2.126800692
56 RY*(6)C1 s(5.07%)p8.71(44.14%)d10.02(50.79%) 0.000330942 - 2.973595295
57 RY*(7)C1 s(11.38%)p6.23(70.92%)d1.55(17.70%) 0.000250741 - 1.248580440
58 RY*(8)C1 s(12.25%)p0.59(7.21%)d6.57(80.54%) 0.000187488 - 2.095860792
59 RY*(9)C1 s(0.00%)p1.00(31.75%)d2.15(68.25%) 0.000133272 - 1.661102684
60 RY*(10)C1 s(19.95%)p0.46(9.22%)d3.55(70.84%) 0.000123943 - 2.456535446
61 RY*(11)C1 s(23.04%)p1.03(23.80%)d2.31(53.16%) 0.000107155 - 3.156009625
62 RY*(12)C1 s(58.06%)p0.30(17.62%)d0.42(24.32%) 0.000050751 - 4.615615517
63 RY*(13)C1 s(1.96%)p24.41(47.86%)d25.59(50.18%) 0.000024113 - 3.138815382
64 RY*(14)C1 s(2.30%)p29.85(68.69%)d12.61(29.01%) 0.000015091 - 1.899197736
65 RY*(15)C1 s(86.23%)p0.06(5.12%)d0.10(8.66%) 0.000005404 - 16.903568228
66 RY*(16)C1 s(0.00%)p1.00(1.21%)d81.63(98.79%) 0.000007782 - 2.742393841
67 RY*(17)C1 s(0.00%)p1.00(94.28%)d0.06(5.72%) 0.000000022 - 2.939031529
68 RY*(18)C1 s(0.00%)p1.00(12.97%)d6.71(87.03%) 0.000004859 - 2.467184986
69 RY*(19)C1 s(12.64%)p3.52(44.48%)d3.39(42.88%) 0.000004846 - 2.947053218
70 RY*(20)C1 s(0.00%)p1.00(78.04%)d0.28(21.96%) 0.000000863 - 0.690603773
71 RY*(21)C1 s(15.51%)p4.04(62.64%)d1.41(21.86%) 0.000007231 - 2.895978616
72 RY*(22)C1 s(2.92%)p1.71(4.98%)d31.54(92.10%) 0.000002193 - 3.462759726
73 RY*(1)C2 s(3.01%)p30.20(91.05%)d1.97(5.93%) 0.007552575 - 1.576982273
74 RY*(2)C2 s(0.18%)p99.99(90.99%)d47.84(8.83%) 0.003545211 - 1.603529003
75 RY*(3)C2 s(0.00%)p1.00(86.68%)d0.15(13.32%) 0.002547506 - 0.688813893
76 RY*(4)C2 s(75.44%)p0.09(6.52%)d0.24(18.04%) 0.001194903 - 1.316684444
77 RY*(5)C2 s(6.02%)p3.83(23.07%)d11.77(70.91%) 0.000562895 - 3.107868930
78 RY*(6)C2 s(9.90%)p0.79(7.78%)d8.31(82.32%) 0.000445771 - 2.595660097
79 RY*(7)C2 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000319633 - 3.308695346
80 RY*(8)C2 s(0.00%)p1.00(13.64%)d6.33(86.36%) 0.000228729 - 2.678375346
81 RY*(9)C2 s(11.35%)p2.75(31.18%)d5.06(57.46%) 0.000157193 - 1.661949803
82 RY*(10)C2 s(7.28%)p1.50(10.89%)d11.25(81.84%) 0.000113026 - 4.399005128
83 RY*(11)C2 s(7.30%)p6.71(49.00%)d5.98(43.70%) 0.000105244 - 2.134596206
84 RY*(12)C2 s(10.85%)p3.01(32.61%)d5.21(56.54%) 0.000066985 - 2.422823036
85 RY*(13)C2 s(7.95%)p8.99(71.43%)d2.59(20.62%) 0.000027316 - 4.425063207
86 RY*(14)C2 s(39.31%)p1.16(45.63%)d0.38(15.06%) 0.000031754 - 1.823114280
87 RY*(15)C2 s(24.90%)p1.53(38.07%)d1.49(37.03%) 0.000033649 - 2.873385186
88 RY*(16)C2 s(0.00%)p1.00(83.48%)d0.20(16.52%) 0.000005032 - 1.200520707
89 RY*(17)C2 s(0.00%)p1.00(13.87%)d6.21(86.13%) 0.000004312 - 1.134115393
90 RY*(18)C2 s(0.00%)p1.00(99.47%)d0.01(0.53%) 0.000001597 - 2.851388528
91 RY*(19)C2 s(2.77%)p33.66(93.17%)d1.47(4.06%) 0.000004041 - 0.909871041
92 RY*(20)C2 s(86.59%)p0.09(7.83%)d0.06(5.57%) 0.000004371 - 19.068666168
93 RY*(21)C2 s(0.00%)p1.00(2.81%)d34.60(97.19%) 0.000000887 - 1.732815295
94 RY*(22)C2 s(7.25%)p0.12(0.86%)d12.68(91.89%) 0.000000806 - 3.549215531
95 RY*(1)C3 s(0.56%)p99.99(93.02%)d11.58(6.42%) 0.005567496 - 1.491686047
96 RY*(2)C3 s(1.23%)p78.58(96.93%)d1.49(1.84%) 0.003454504 - 1.156510740
97 RY*(3)C3 s(0.00%)p1.00(72.24%)d0.38(27.76%) 0.001490786 - 1.157141884
98 RY*(4)C3 s(68.07%)p0.07(4.51%)d0.40(27.42%) 0.000708095 - 1.841442719
99 RY*(5)C3 s(0.00%)p1.00(6.68%)d13.96(93.32%) 0.000359224 - 1.432597606
100 RY*(6)C3 s(10.02%)p2.03(20.33%)d6.95(69.66%) 0.000364860 - 2.514142990
101 RY*(7)C3 s(13.14%)p2.51(32.93%)d4.10(53.93%) 0.000332487 - 2.440221849
102 RY*(8)C3 s(10.02%)p5.51(55.17%)d3.47(34.81%) 0.000185460 - 1.346481086
103 RY*(9)C3 s(4.30%)p2.02(8.67%)d20.23(87.03%) 0.000125580 - 4.108448383
104 RY*(10)C3 s(0.00%)p1.00(35.93%)d1.78(64.07%) 0.000101606 - 2.282737019
105 RY*(11)C3 s(16.19%)p1.81(29.32%)d3.36(54.49%) 0.000081945 - 2.937356336
106 RY*(12)C3 s(43.03%)p0.43(18.62%)d0.89(38.34%) 0.000051011 - 2.208155325
107 RY*(13)C3 s(0.00%)p1.00(74.38%)d0.34(25.62%) 0.000015791 - 1.086211652
108 RY*(14)C3 s(4.00%)p16.89(67.48%)d7.14(28.52%) 0.000020908 - 1.526651411
109 RY*(15)C3 s(1.86%)p43.09(80.10%)d9.71(18.04%) 0.000010108 - 3.134705007
110 RY*(16)C3 s(0.00%)p1.00(5.97%)d15.76(94.03%) -0.000000000 - 2.906810929
111 RY*(17)C3 s(0.00%)p1.00(95.65%)d0.05(4.35%) 0.000000000 - 2.909112435
112 RY*(18)C3 s(33.22%)p0.98(32.47%)d1.03(34.30%) 0.000005702 - 2.087677738
113 RY*(19)C3 s(0.00%)p1.00(9.19%)d9.88(90.81%) -0.000000000 - 1.643073800
114 RY*(20)C3 s(90.56%)p0.02(2.23%)d0.08(7.22%) 0.000005567 - 19.313531210
115 RY*(21)C3 s(3.78%)p13.42(50.76%)d12.01(45.45%) 0.000003748 - 3.074357734
116 RY*(22)C3 s(0.13%)p60.53(7.61%)d99.99(92.26%) 0.000003899 - 3.599417063
117 RY*(1)C4 s(0.25%)p99.99(90.52%)d37.15(9.23%) 0.005002295 - 1.550563975
118 RY*(2)C4 s(4.26%)p21.92(93.30%)d0.57(2.44%) 0.003182572 - 1.085581508
119 RY*(3)C4 s(0.00%)p1.00(98.38%)d0.02(1.62%) 0.001438030 - 0.610081849
120 RY*(4)C4 s(83.39%)p0.11(9.51%)d0.09(7.11%) 0.001248349 - 1.349193349
121 RY*(5)C4 s(1.40%)p12.40(17.41%)d57.82(81.18%) 0.000530418 - 2.524887258
122 RY*(6)C4 s(0.00%)p1.00(8.43%)d10.86(91.57%) 0.000344007 - 1.299575818
123 RY*(7)C4 s(8.09%)p6.21(50.21%)d5.16(41.70%) 0.000231961 - 2.399833590
124 RY*(8)C4 s(0.00%)p1.00(5.49%)d17.22(94.51%) 0.000215459 - 2.339961619
125 RY*(9)C4 s(16.01%)p1.58(25.33%)d3.66(58.66%) 0.000111466 - 3.593886482
126 RY*(10)C4 s(3.08%)p16.54(50.94%)d14.93(45.98%) 0.000063902 - 2.554966142
127 RY*(11)C4 s(9.40%)p5.50(51.70%)d4.14(38.90%) 0.000037761 - 4.589336150
128 RY*(12)C4 s(4.44%)p9.77(43.34%)d11.77(52.22%) 0.000035842 - 1.614558346
129 RY*(13)C4 s(1.01%)p86.60(87.16%)d11.76(11.83%) 0.000006645 - 1.283225226
130 RY*(14)C4 s(6.08%)p5.83(35.43%)d9.63(58.50%) 0.000006855 - 3.086382561
131 RY*(15)C4 s(89.07%)p0.07(6.49%)d0.05(4.44%) 0.000001722 - 19.369180274
132 RY*(16)C4 s(0.00%)p1.00(21.37%)d3.68(78.63%) 0.000001504 - 2.347082113
133 RY*(17)C4 s(72.57%)p0.31(22.63%)d0.07(4.80%) 0.000007511 - 1.295557109
134 RY*(18)C4 s(0.00%)p1.00(1.21%)d81.94(98.79%) 0.000001890 - 2.654876724
135 RY*(19)C4 s(0.00%)p1.00(66.39%)d0.51(33.61%) 0.000000000 - 1.367489345
136 RY*(20)C4 s(0.53%)p26.91(14.16%)d99.99(85.32%) 0.000006284 - 2.932083082
137 RY*(21)C4 s(0.00%)p1.00(98.78%)d0.01(1.22%) 0.000000836 - 2.813512590
138 RY*(22)C4 s(0.55%)p3.75(2.06%)d99.99(97.39%) 0.000001630 - 3.681006416
139 RY*(1)C5 s(7.36%)p12.44(91.59%)d0.14(1.05%) 0.014713863 - 1.252086722
140 RY*(2)C5 s(0.00%)p1.00(84.42%)d0.18(15.58%) 0.004620875 - 1.990118952
141 RY*(3)C5 s(0.00%)p1.00(12.19%)d7.20(87.81%) 0.002829463 - 2.159260491
142 RY*(4)C5 s(56.02%)p0.22(12.08%)d0.57(31.90%) 0.001690153 - 1.573302312
143 RY*(5)C5 s(5.70%)p5.98(34.12%)d10.55(60.18%) 0.001598779 - 2.471385415
144 RY*(6)C5 s(6.77%)p0.70(4.76%)d13.07(88.47%) 0.000609273 - 2.364307020
145 RY*(7)C5 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000240616 - 3.383102506
146 RY*(8)C5 s(3.98%)p7.27(28.89%)d16.89(67.14%) 0.000162936 - 2.562540224
147 RY*(9)C5 s(0.00%)p1.00(79.31%)d0.26(20.69%) 0.000139298 - 1.351236707
148 RY*(10)C5 s(10.21%)p1.33(13.59%)d7.46(76.19%) 0.000140093 - 3.606122820
149 RY*(11)C5 s(21.40%)p0.16(3.48%)d3.51(75.12%) 0.000084295 - 3.721449614
150 RY*(12)C5 s(0.91%)p81.93(74.54%)d26.99(24.55%) 0.000019960 - 1.563057263
151 RY*(13)C5 s(20.83%)p3.05(63.49%)d0.75(15.68%) 0.000025219 - 1.861105828
152 RY*(14)C5 s(77.87%)p0.16(12.53%)d0.12(9.60%) 0.000011919 - 0.788607191
153 RY*(15)C5 s(0.09%)p99.99(94.90%)d54.52(5.01%) 0.000006822 - 2.999933130
154 RY*(16)C5 s(0.00%)p1.00(0.06%)d99.99(99.94%) 0.000000034 - 1.493970016
155 RY*(17)C5 s(0.05%)p99.99(69.82%)d99.99(30.13%) 0.000004445 - 2.490752536
156 RY*(18)C5 s(0.00%)p1.00(13.47%)d6.42(86.53%) 0.000000000 - 2.089033438
157 RY*(19)C5 s(0.00%)p1.00(95.25%)d0.05(4.75%) 0.000000014 - 2.811840002
158 RY*(20)C5 s(0.00%)p1.00(99.78%)d0.00(0.22%) 0.000000559 - 0.552992193
159 RY*(21)C5 s(0.72%)p10.14(7.28%)d99.99(92.00%) 0.000002823 - 3.544092632
160 RY*(22)C5 s(88.34%)p0.05(4.46%)d0.08(7.20%) 0.000005301 - 18.611365382
161 RY*(1)C6 s(1.33%)p66.32(88.27%)d7.81(10.40%) 0.005620826 - 1.540056647
162 RY*(2)C6 s(6.28%)p14.63(91.81%)d0.31(1.92%) 0.003342328 - 1.064040913
163 RY*(3)C6 s(0.00%)p1.00(94.71%)d0.06(5.29%) 0.002345222 - 0.670662218
164 RY*(4)C6 s(83.94%)p0.14(11.84%)d0.05(4.22%) 0.001304476 - 1.266492448
165 RY*(5)C6 s(2.84%)p7.00(19.88%)d27.24(77.29%) 0.000547227 - 2.346272753
166 RY*(6)C6 s(0.00%)p1.00(9.20%)d9.86(90.80%) 0.000378532 - 1.237067163
167 RY*(7)C6 s(0.26%)p99.99(30.24%)d99.99(69.50%) 0.000330949 - 2.645385321
168 RY*(8)C6 s(0.00%)p1.00(5.30%)d17.87(94.70%) 0.000182731 - 2.623369178
169 RY*(9)C6 s(20.62%)p2.48(51.09%)d1.37(28.29%) 0.000147135 - 1.712302752
170 RY*(10)C6 s(5.08%)p7.79(39.56%)d10.91(55.37%) 0.000065614 - 2.741027271
171 RY*(11)C6 s(4.01%)p3.64(14.57%)d20.32(81.42%) 0.000036042 - 3.242383206
172 RY*(12)C6 s(4.56%)p10.32(46.99%)d10.64(48.45%) 0.000032636 - 2.675961970
173 RY*(13)C6 s(56.91%)p0.49(28.02%)d0.26(15.07%) 0.000016022 - 1.520323830
174 RY*(14)C6 s(95.97%)p0.03(2.77%)d0.01(1.26%) 0.000003144 - 20.851640897
175 RY*(15)C6 s(0.00%)p1.00(74.43%)d0.34(25.57%) 0.000000012 - 1.180514004
176 RY*(16)C6 s(0.00%)p1.00(13.88%)d6.20(86.12%) 0.000000001 - 2.530052023
177 RY*(17)C6 s(9.82%)p7.40(72.70%)d1.78(17.48%) 0.000009350 - 2.807285575
178 RY*(18)C6 s(0.00%)p1.00(3.47%)d27.83(96.53%) 0.000000028 - 2.308153499
179 RY*(19)C6 s(0.00%)p1.00(99.04%)d0.01(0.96%) 0.000000430 - 2.866146189
180 RY*(20)C6 s(6.97%)p1.03(7.16%)d12.31(85.87%) 0.000002629 - 3.654359353
181 RY*(21)C6 s(0.87%)p99.99(93.25%)d6.74(5.88%) 0.000004179 - 1.045983490
182 RY*(22)C6 s(0.64%)p3.22(2.06%)d99.99(97.30%) 0.000000503 - 3.666987355
183 RY*(1)H7 s(99.93%)p0.00(0.07%) 0.003544704 - 0.491198149
184 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000262376 - 2.084468266
185 RY*(3)H7 s(90.32%)p0.11(9.68%) 0.000207976 - 2.515983566
186 RY*(4)H7 s(2.40%)p40.66(97.60%) 0.000063373 - 2.870262350
187 RY*(5)H7 s(7.37%)p12.56(92.63%) 0.000048984 - 2.899311653
188 RY*(1)O8 s(0.00%)p1.00(98.94%)d0.01(1.06%) 0.004829989 - 0.835608207
189 RY*(2)O8 s(0.00%)p1.00(97.82%)d0.02(2.18%) 0.001654806 - 0.713603709
190 RY*(3)O8 s(36.69%)p1.67(61.45%)d0.05(1.85%) 0.000500161 - 1.287347315
191 RY*(4)O8 s(36.56%)p0.95(34.76%)d0.78(28.68%) 0.000126117 - 2.015480989
192 RY*(5)O8 s(0.13%)p70.43(9.01%)d99.99(90.86%) 0.000096422 - 2.833710153
193 RY*(6)O8 s(33.15%)p1.46(48.49%)d0.55(18.36%) 0.000071129 - 2.726239370
194 RY*(7)O8 s(0.00%)p1.00(0.19%)d99.99(99.81%) 0.000055117 - 1.904178935
195 RY*(8)O8 s(20.17%)p0.98(19.72%)d2.98(60.11%) 0.000043693 - 1.814424658
196 RY*(9)O8 s(21.68%)p3.22(69.74%)d0.40(8.58%) 0.000003804 - 3.927332028
197 RY*(10)O8 s(0.32%)p99.99(90.10%)d29.84(9.58%) 0.000012702 - 1.384182498
198 RY*(11)O8 s(0.00%)p1.00(99.82%)d0.00(0.18%) 0.000008826 - 1.424863133
199 RY*(12)O8 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000415 - 5.022351054
200 RY*(13)O8 s(99.82%)p0.00(0.11%)d0.00(0.06%) 0.000000021 - 49.767944909
201 RY*(14)O8 s(0.01%)p1.00(2.00%)d49.10(98.00%) 0.000000450 - 6.719958855
202 RY*(15)O8 s(0.12%)p99.99(99.81%)d0.61(0.07%) 0.000001064 - 5.416531450
203 RY*(16)O8 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000000002 - 6.838839682
204 RY*(17)O8 s(0.00%)p1.00(0.75%)d99.99(99.25%) 0.000002943 - 1.982663667
205 RY*(18)O8 s(0.00%)p1.00(1.68%)d58.55(98.32%) 0.000000046 - 7.058315755
206 RY*(19)O8 s(36.74%)p1.52(55.88%)d0.20(7.38%) 0.000006402 - 1.683743716
207 RY*(20)O8 s(0.00%)p1.00(0.35%)d99.99(99.65%) 0.000000377 - 7.095196205
208 RY*(21)O8 s(14.19%)p0.70(9.95%)d5.34(75.85%) 0.000001318 - 2.012064835
209 RY*(22)O8 s(0.45%)p0.87(0.39%)d99.99(99.15%) 0.000000451 - 7.052322731
210 RY*(1)H9 s(99.93%)p0.00(0.07%) 0.003461655 - 0.497025125
211 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000253820 - 2.083574204
212 RY*(3)H9 s(94.37%)p0.06(5.63%) 0.000186266 - 2.477568784
213 RY*(4)H9 s(3.16%)p30.66(96.84%) 0.000053048 - 2.867464787
214 RY*(5)H9 s(2.57%)p37.93(97.43%) 0.000059252 - 2.931779930
215 RY*(1)H10 s(99.02%)p0.01(0.98%) 0.003203353 - 0.593969167
216 RY*(2)H10 s(94.84%)p0.05(5.16%) 0.000216389 - 2.446466631
217 RY*(3)H10 s(0.00%)p1.00(100.00%) 0.000196412 - 2.071847917
218 RY*(4)H10 s(3.23%)p29.97(96.77%) 0.000054011 - 2.959498896
219 RY*(5)H10 s(2.93%)p33.10(97.07%) 0.000040311 - 2.842315763
220 RY*(1)C11 s(13.79%)p6.22(85.69%)d0.04(0.53%) 0.012186462 - 1.314313792
221 RY*(2)C11 s(47.83%)p0.26(12.33%)d0.83(39.84%) 0.003765842 - 1.971185025
222 RY*(3)C11 s(4.02%)p21.08(84.74%)d2.79(11.24%) 0.002623932 - 1.311499249
223 RY*(4)C11 s(0.00%)p1.00(29.34%)d2.41(70.66%) 0.002555705 - 1.883051409
224 RY*(5)C11 s(0.00%)p1.00(69.19%)d0.45(30.81%) 0.000452421 - 1.040946046
225 RY*(6)C11 s(23.24%)p2.21(51.36%)d1.09(25.40%) 0.000330775 - 1.624707704
226 RY*(7)C11 s(7.31%)p10.08(73.69%)d2.60(19.00%) 0.000173984 - 4.579459666
227 RY*(8)C11 s(21.88%)p1.59(34.81%)d1.98(43.31%) 0.000075837 - 4.068189646
228 RY*(9)C11 s(11.48%)p1.88(21.58%)d5.83(66.94%) 0.000028425 - 5.466002743
229 RY*(10)C11 s(0.36%)p99.99(94.33%)d14.70(5.31%) 0.000008782 - 2.545651047
230 RY*(11)C11 s(0.00%)p1.00(94.76%)d0.06(5.24%) 0.000004255 - 0.780205030
231 RY*(12)C11 s(10.81%)p0.46(5.02%)d7.79(84.17%) 0.000011350 - 5.587075773
232 RY*(13)C11 s(0.89%)p99.99(96.39%)d3.03(2.71%) 0.000013154 - 0.828252427
233 RY*(14)C11 s(1.10%)p8.11(8.96%)d81.41(89.93%) 0.000007725 - 3.008608334
234 RY*(15)C11 s(0.00%)p1.00(3.53%)d27.32(96.47%) 0.000002338 - 2.691867393
235 RY*(16)C11 s(0.00%)p1.00(1.37%)d72.24(98.63%) 0.000009273 - 2.404949426
236 RY*(17)C11 s(57.98%)p0.14(7.89%)d0.59(34.13%) 0.000002422 - 12.491422018
237 RY*(18)C11 s(0.00%)p1.00(2.11%)d46.43(97.89%) 0.000000052 - 2.779056682
238 RY*(19)C11 s(85.95%)p0.04(3.15%)d0.13(10.90%) 0.000006163 - 1.139284634
239 RY*(20)C11 s(2.52%)p6.93(17.49%)d31.68(79.98%) 0.000002511 - 2.574038619
240 RY*(21)C11 s(10.48%)p0.30(3.12%)d8.24(86.40%) 0.000001179 - 4.383616747
241 RY*(22)C11 s(0.00%)p1.00(99.84%)d0.00(0.16%) 0.000000818 - 2.672805906
242 RY*(1)O12 s(1.66%)p58.17(96.28%)d1.25(2.07%) 0.004367441 - 0.934330783
243 RY*(2)O12 s(0.00%)p1.00(94.48%)d0.06(5.52%) 0.002217389 - 0.891313256
244 RY*(3)O12 s(78.18%)p0.27(20.89%)d0.01(0.93%) 0.000934281 - 0.935804361
245 RY*(4)O12 s(19.15%)p2.54(48.55%)d1.69(32.30%) 0.000121084 - 1.755092387
246 RY*(5)O12 s(9.06%)p3.72(33.68%)d6.32(57.26%) 0.000087561 - 2.330362925
247 RY*(6)O12 s(0.97%)p88.28(85.25%)d14.28(13.79%) 0.000072847 - 1.502539789
248 RY*(7)O12 s(13.50%)p1.92(25.90%)d4.49(60.60%) 0.000037669 - 2.199802468
249 RY*(8)O12 s(0.00%)p1.00(18.48%)d4.41(81.52%) 0.000023202 - 1.688893050
250 RY*(9)O12 s(22.73%)p1.46(33.28%)d1.94(43.99%) 0.000019168 - 1.355636539
251 RY*(10)O12 s(99.97%)p0.00(0.01%)d0.00(0.02%) 0.000000023 - 49.781469018
252 RY*(11)O12 s(0.00%)p1.00(80.11%)d0.25(19.89%) 0.000001409 - 1.215941603
253 RY*(12)O12 s(0.00%)p1.00(99.72%)d0.00(0.28%) 0.000000056 - 5.059791906
254 RY*(13)O12 s(7.33%)p10.48(76.86%)d2.16(15.81%) 0.000002184 - 4.686816428
255 RY*(14)O12 s(0.12%)p9.73(1.16%)d99.99(98.72%) 0.000000051 - 6.926044688
256 RY*(15)O12 s(0.00%)p1.00(4.09%)d23.45(95.91%) 0.000006520 - 1.682404882
257 RY*(16)O12 s(0.00%)p1.00(2.77%)d35.14(97.23%) 0.000000406 - 6.643365191
258 RY*(17)O12 s(35.44%)p0.41(14.50%)d1.41(50.07%) 0.000003045 - 1.876110127
259 RY*(18)O12 s(0.00%)p1.00(0.64%)d99.99(99.36%) 0.000000009 - 6.902142946
260 RY*(19)O12 s(8.18%)p8.23(67.38%)d2.99(24.44%) 0.000004009 - 1.551651896
261 RY*(20)O12 s(0.08%)p24.71(2.08%)d99.99(97.83%) 0.000000068 - 6.776551100
262 RY*(21)O12 s(3.40%)p27.77(94.32%)d0.67(2.29%) 0.000001341 - 5.105475474
263 RY*(22)O12 s(0.17%)p3.92(0.68%)d99.99(99.14%) 0.000000134 - 6.952853808
264 RY*(1)H13 s(98.85%)p0.01(1.15%) 0.003905953 - 0.622291511
265 RY*(2)H13 s(70.66%)p0.42(29.34%) 0.000147542 - 2.318280941
266 RY*(3)H13 s(0.00%)p1.00(100.00%) 0.000125462 - 1.840531386
267 RY*(4)H13 s(28.28%)p2.54(71.72%) 0.000102127 - 2.367672838
268 RY*(5)H13 s(2.27%)p42.96(97.73%) 0.000035680 - 2.845603895
269 RY*(1)H14 s(99.70%)p0.00(0.30%) 0.001730426 - 1.489102862
270 RY*(2)H14 s(0.00%)p1.00(100.00%) 0.000210242 - 2.053330395
271 RY*(3)H14 s(98.96%)p0.01(1.04%) 0.000194791 - 1.853772968
272 RY*(4)H14 s(0.33%)p99.99(99.67%) 0.000056695 - 2.834372750
273 RY*(5)H14 s(1.06%)p93.55(98.94%) 0.000042458 - 2.886626298

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.971481490 - -0.530610939
2 BD(1)C1-C6 3, 4 1.980137499 - -0.568776190
3 BD(2)C1-C6 5, 6 1.816019466 - -0.114749906
4 BD(1)C1-H14 7, 8 1.977574543 - -0.376741619
5 BD(1)C2-C3 9, 10 1.969396088 - -0.524708947
6 BD(1)C2-C11 11, 12 1.981538874 - -0.538361226
7 BD(1)C3-C4 13, 14 1.980381569 - -0.568190003
8 BD(2)C3-C4 15, 16 1.815367041 - -0.112960949
9 BD(1)C3-H10 17, 18 1.978974891 - -0.368005463
10 BD(1)C4-C5 19, 20 1.977664661 - -0.500923200
11 BD(1)C4-H9 21, 22 1.980816001 - -0.362153807
12 BD(1)C5-C6 23, 24 1.977270422 - -0.502815919
13 BD(1)C5-O8 25, 26 1.994484468 - -0.833280668
14 BD(2)C5-O8 27, 28 1.973433952 - -0.180234650
15 BD(1)C6-H7 29, 30 1.980711831 - -0.362912560
16 BD(1)C11-O12 31, 32 1.995415012 - -0.891627419
17 BD(2)C11-O12 33, 34 1.986010090 - -0.220719124
18 BD(1)C11-H13 35, 36 1.984259642 - -0.376342688
19 CR(1)C1 37 1.999095275 - -9.888469946
20 CR(1)C2 38 1.998955054 - -9.874658393
21 CR(1)C3 39 1.999070418 - -9.882871782
22 CR(1)C4 40 1.999065398 - -9.873660507
23 CR(1)C5 41 1.999100997 - -9.945037678
24 CR(1)C6 42 1.999061537 - -9.871664614
25 CR(1)O8 43 1.999784490 - -18.665910071
26 CR(1)C11 44 1.999255879 - -9.971671477
27 CR(1)O12 45 1.999773951 - -18.707437908
28 LP(1)C2 46 1.162356918 - 0.038168787
29 LP(1)O8 47 1.978601582 - -0.513222037
30 LP(2)O8 48 1.907689138 - -0.078057563
31 LP(1)O12 49 1.984345758 - -0.544564740
32 LP(2)O12 50 1.885204325 - -0.114682121
33 RY*(1)C1 51 0.006172833 - 1.448291609
34 RY*(2)C1 52 0.002684174 - 1.111070963
35 RY*(3)C1 53 0.000848945 - 1.398055568
36 RY*(4)C1 54 0.000673532 - 1.490843701
37 RY*(5)C1 55 0.000644423 - 2.126800692
38 RY*(6)C1 56 0.000330942 - 2.973595295
39 RY*(7)C1 57 0.000250741 - 1.248580440
40 RY*(8)C1 58 0.000187488 - 2.095860792
41 RY*(9)C1 59 0.000133272 - 1.661102684
42 RY*(10)C1 60 0.000123943 - 2.456535446
43 RY*(11)C1 61 0.000107155 - 3.156009625
44 RY*(12)C1 62 0.000050751 - 4.615615517
45 RY*(13)C1 63 0.000024113 - 3.138815382
46 RY*(14)C1 64 0.000015091 - 1.899197736
47 RY*(15)C1 65 0.000005404 - 16.903568228
48 RY*(16)C1 66 0.000007782 - 2.742393841
49 RY*(17)C1 67 0.000000022 - 2.939031529
50 RY*(18)C1 68 0.000004859 - 2.467184986
51 RY*(19)C1 69 0.000004846 - 2.947053218
52 RY*(20)C1 70 0.000000863 - 0.690603773
53 RY*(21)C1 71 0.000007231 - 2.895978616
54 RY*(22)C1 72 0.000002193 - 3.462759726
55 RY*(1)C2 73 0.007552575 - 1.576982273
56 RY*(2)C2 74 0.003545211 - 1.603529003
57 RY*(3)C2 75 0.002547506 - 0.688813893
58 RY*(4)C2 76 0.001194903 - 1.316684444
59 RY*(5)C2 77 0.000562895 - 3.107868930
60 RY*(6)C2 78 0.000445771 - 2.595660097
61 RY*(7)C2 79 0.000319633 - 3.308695346
62 RY*(8)C2 80 0.000228729 - 2.678375346
63 RY*(9)C2 81 0.000157193 - 1.661949803
64 RY*(10)C2 82 0.000113026 - 4.399005128
65 RY*(11)C2 83 0.000105244 - 2.134596206
66 RY*(12)C2 84 0.000066985 - 2.422823036
67 RY*(13)C2 85 0.000027316 - 4.425063207
68 RY*(14)C2 86 0.000031754 - 1.823114280
69 RY*(15)C2 87 0.000033649 - 2.873385186
70 RY*(16)C2 88 0.000005032 - 1.200520707
71 RY*(17)C2 89 0.000004312 - 1.134115393
72 RY*(18)C2 90 0.000001597 - 2.851388528
73 RY*(19)C2 91 0.000004041 - 0.909871041
74 RY*(20)C2 92 0.000004371 - 19.068666168
75 RY*(21)C2 93 0.000000887 - 1.732815295
76 RY*(22)C2 94 0.000000806 - 3.549215531
77 RY*(1)C3 95 0.005567496 - 1.491686047
78 RY*(2)C3 96 0.003454504 - 1.156510740
79 RY*(3)C3 97 0.001490786 - 1.157141884
80 RY*(4)C3 98 0.000708095 - 1.841442719
81 RY*(5)C3 99 0.000359224 - 1.432597606
82 RY*(6)C3 100 0.000364860 - 2.514142990
83 RY*(7)C3 101 0.000332487 - 2.440221849
84 RY*(8)C3 102 0.000185460 - 1.346481086
85 RY*(9)C3 103 0.000125580 - 4.108448383
86 RY*(10)C3 104 0.000101606 - 2.282737019
87 RY*(11)C3 105 0.000081945 - 2.937356336
88 RY*(12)C3 106 0.000051011 - 2.208155325
89 RY*(13)C3 107 0.000015791 - 1.086211652
90 RY*(14)C3 108 0.000020908 - 1.526651411
91 RY*(15)C3 109 0.000010108 - 3.134705007
92 RY*(16)C3 110 -0.000000000 - 2.906810929
93 RY*(17)C3 111 0.000000000 - 2.909112435
94 RY*(18)C3 112 0.000005702 - 2.087677738
95 RY*(19)C3 113 -0.000000000 - 1.643073800
96 RY*(20)C3 114 0.000005567 - 19.313531210
97 RY*(21)C3 115 0.000003748 - 3.074357734
98 RY*(22)C3 116 0.000003899 - 3.599417063
99 RY*(1)C4 117 0.005002295 - 1.550563975
100 RY*(2)C4 118 0.003182572 - 1.085581508
101 RY*(3)C4 119 0.001438030 - 0.610081849
102 RY*(4)C4 120 0.001248349 - 1.349193349
103 RY*(5)C4 121 0.000530418 - 2.524887258
104 RY*(6)C4 122 0.000344007 - 1.299575818
105 RY*(7)C4 123 0.000231961 - 2.399833590
106 RY*(8)C4 124 0.000215459 - 2.339961619
107 RY*(9)C4 125 0.000111466 - 3.593886482
108 RY*(10)C4 126 0.000063902 - 2.554966142
109 RY*(11)C4 127 0.000037761 - 4.589336150
110 RY*(12)C4 128 0.000035842 - 1.614558346
111 RY*(13)C4 129 0.000006645 - 1.283225226
112 RY*(14)C4 130 0.000006855 - 3.086382561
113 RY*(15)C4 131 0.000001722 - 19.369180274
114 RY*(16)C4 132 0.000001504 - 2.347082113
115 RY*(17)C4 133 0.000007511 - 1.295557109
116 RY*(18)C4 134 0.000001890 - 2.654876724
117 RY*(19)C4 135 0.000000000 - 1.367489345
118 RY*(20)C4 136 0.000006284 - 2.932083082
119 RY*(21)C4 137 0.000000836 - 2.813512590
120 RY*(22)C4 138 0.000001630 - 3.681006416
121 RY*(1)C5 139 0.014713863 - 1.252086722
122 RY*(2)C5 140 0.004620875 - 1.990118952
123 RY*(3)C5 141 0.002829463 - 2.159260491
124 RY*(4)C5 142 0.001690153 - 1.573302312
125 RY*(5)C5 143 0.001598779 - 2.471385415
126 RY*(6)C5 144 0.000609273 - 2.364307020
127 RY*(7)C5 145 0.000240616 - 3.383102506
128 RY*(8)C5 146 0.000162936 - 2.562540224
129 RY*(9)C5 147 0.000139298 - 1.351236707
130 RY*(10)C5 148 0.000140093 - 3.606122820
131 RY*(11)C5 149 0.000084295 - 3.721449614
132 RY*(12)C5 150 0.000019960 - 1.563057263
133 RY*(13)C5 151 0.000025219 - 1.861105828
134 RY*(14)C5 152 0.000011919 - 0.788607191
135 RY*(15)C5 153 0.000006822 - 2.999933130
136 RY*(16)C5 154 0.000000034 - 1.493970016
137 RY*(17)C5 155 0.000004445 - 2.490752536
138 RY*(18)C5 156 0.000000000 - 2.089033438
139 RY*(19)C5 157 0.000000014 - 2.811840002
140 RY*(20)C5 158 0.000000559 - 0.552992193
141 RY*(21)C5 159 0.000002823 - 3.544092632
142 RY*(22)C5 160 0.000005301 - 18.611365382
143 RY*(1)C6 161 0.005620826 - 1.540056647
144 RY*(2)C6 162 0.003342328 - 1.064040913
145 RY*(3)C6 163 0.002345222 - 0.670662218
146 RY*(4)C6 164 0.001304476 - 1.266492448
147 RY*(5)C6 165 0.000547227 - 2.346272753
148 RY*(6)C6 166 0.000378532 - 1.237067163
149 RY*(7)C6 167 0.000330949 - 2.645385321
150 RY*(8)C6 168 0.000182731 - 2.623369178
151 RY*(9)C6 169 0.000147135 - 1.712302752
152 RY*(10)C6 170 0.000065614 - 2.741027271
153 RY*(11)C6 171 0.000036042 - 3.242383206
154 RY*(12)C6 172 0.000032636 - 2.675961970
155 RY*(13)C6 173 0.000016022 - 1.520323830
156 RY*(14)C6 174 0.000003144 - 20.851640897
157 RY*(15)C6 175 0.000000012 - 1.180514004
158 RY*(16)C6 176 0.000000001 - 2.530052023
159 RY*(17)C6 177 0.000009350 - 2.807285575
160 RY*(18)C6 178 0.000000028 - 2.308153499
161 RY*(19)C6 179 0.000000430 - 2.866146189
162 RY*(20)C6 180 0.000002629 - 3.654359353
163 RY*(21)C6 181 0.000004179 - 1.045983490
164 RY*(22)C6 182 0.000000503 - 3.666987355
165 RY*(1)H7 183 0.003544704 - 0.491198149
166 RY*(2)H7 184 0.000262376 - 2.084468266
167 RY*(3)H7 185 0.000207976 - 2.515983566
168 RY*(4)H7 186 0.000063373 - 2.870262350
169 RY*(5)H7 187 0.000048984 - 2.899311653
170 RY*(1)O8 188 0.004829989 - 0.835608207
171 RY*(2)O8 189 0.001654806 - 0.713603709
172 RY*(3)O8 190 0.000500161 - 1.287347315
173 RY*(4)O8 191 0.000126117 - 2.015480989
174 RY*(5)O8 192 0.000096422 - 2.833710153
175 RY*(6)O8 193 0.000071129 - 2.726239370
176 RY*(7)O8 194 0.000055117 - 1.904178935
177 RY*(8)O8 195 0.000043693 - 1.814424658
178 RY*(9)O8 196 0.000003804 - 3.927332028
179 RY*(10)O8 197 0.000012702 - 1.384182498
180 RY*(11)O8 198 0.000008826 - 1.424863133
181 RY*(12)O8 199 0.000000415 - 5.022351054
182 RY*(13)O8 200 0.000000021 - 49.767944909
183 RY*(14)O8 201 0.000000450 - 6.719958855
184 RY*(15)O8 202 0.000001064 - 5.416531450
185 RY*(16)O8 203 0.000000002 - 6.838839682
186 RY*(17)O8 204 0.000002943 - 1.982663667
187 RY*(18)O8 205 0.000000046 - 7.058315755
188 RY*(19)O8 206 0.000006402 - 1.683743716
189 RY*(20)O8 207 0.000000377 - 7.095196205
190 RY*(21)O8 208 0.000001318 - 2.012064835
191 RY*(22)O8 209 0.000000451 - 7.052322731
192 RY*(1)H9 210 0.003461655 - 0.497025125
193 RY*(2)H9 211 0.000253820 - 2.083574204
194 RY*(3)H9 212 0.000186266 - 2.477568784
195 RY*(4)H9 213 0.000053048 - 2.867464787
196 RY*(5)H9 214 0.000059252 - 2.931779930
197 RY*(1)H10 215 0.003203353 - 0.593969167
198 RY*(2)H10 216 0.000216389 - 2.446466631
199 RY*(3)H10 217 0.000196412 - 2.071847917
200 RY*(4)H10 218 0.000054011 - 2.959498896
201 RY*(5)H10 219 0.000040311 - 2.842315763
202 RY*(1)C11 220 0.012186462 - 1.314313792
203 RY*(2)C11 221 0.003765842 - 1.971185025
204 RY*(3)C11 222 0.002623932 - 1.311499249
205 RY*(4)C11 223 0.002555705 - 1.883051409
206 RY*(5)C11 224 0.000452421 - 1.040946046
207 RY*(6)C11 225 0.000330775 - 1.624707704
208 RY*(7)C11 226 0.000173984 - 4.579459666
209 RY*(8)C11 227 0.000075837 - 4.068189646
210 RY*(9)C11 228 0.000028425 - 5.466002743
211 RY*(10)C11 229 0.000008782 - 2.545651047
212 RY*(11)C11 230 0.000004255 - 0.780205030
213 RY*(12)C11 231 0.000011350 - 5.587075773
214 RY*(13)C11 232 0.000013154 - 0.828252427
215 RY*(14)C11 233 0.000007725 - 3.008608334
216 RY*(15)C11 234 0.000002338 - 2.691867393
217 RY*(16)C11 235 0.000009273 - 2.404949426
218 RY*(17)C11 236 0.000002422 - 12.491422018
219 RY*(18)C11 237 0.000000052 - 2.779056682
220 RY*(19)C11 238 0.000006163 - 1.139284634
221 RY*(20)C11 239 0.000002511 - 2.574038619
222 RY*(21)C11 240 0.000001179 - 4.383616747
223 RY*(22)C11 241 0.000000818 - 2.672805906
224 RY*(1)O12 242 0.004367441 - 0.934330783
225 RY*(2)O12 243 0.002217389 - 0.891313256
226 RY*(3)O12 244 0.000934281 - 0.935804361
227 RY*(4)O12 245 0.000121084 - 1.755092387
228 RY*(5)O12 246 0.000087561 - 2.330362925
229 RY*(6)O12 247 0.000072847 - 1.502539789
230 RY*(7)O12 248 0.000037669 - 2.199802468
231 RY*(8)O12 249 0.000023202 - 1.688893050
232 RY*(9)O12 250 0.000019168 - 1.355636539
233 RY*(10)O12 251 0.000000023 - 49.781469018
234 RY*(11)O12 252 0.000001409 - 1.215941603
235 RY*(12)O12 253 0.000000056 - 5.059791906
236 RY*(13)O12 254 0.000002184 - 4.686816428
237 RY*(14)O12 255 0.000000051 - 6.926044688
238 RY*(15)O12 256 0.000006520 - 1.682404882
239 RY*(16)O12 257 0.000000406 - 6.643365191
240 RY*(17)O12 258 0.000003045 - 1.876110127
241 RY*(18)O12 259 0.000000009 - 6.902142946
242 RY*(19)O12 260 0.000004009 - 1.551651896
243 RY*(20)O12 261 0.000000068 - 6.776551100
244 RY*(21)O12 262 0.000001341 - 5.105475474
245 RY*(22)O12 263 0.000000134 - 6.952853808
246 RY*(1)H13 264 0.003905953 - 0.622291511
247 RY*(2)H13 265 0.000147542 - 2.318280941
248 RY*(3)H13 266 0.000125462 - 1.840531386
249 RY*(4)H13 267 0.000102127 - 2.367672838
250 RY*(5)H13 268 0.000035680 - 2.845603895
251 RY*(1)H14 269 0.001730426 - 1.489102862
252 RY*(2)H14 270 0.000210242 - 2.053330395
253 RY*(3)H14 271 0.000194791 - 1.853772968
254 RY*(4)H14 272 0.000056695 - 2.834372750
255 RY*(5)H14 273 0.000042458 - 2.886626298
256 BD*(1)C1-C2 0.023845847 - 0.695433798
257 BD*(1)C1-C6 0.013656591 - 0.754295183
258 BD*(2)C1-C6 0.275187840 - 0.180078092
259 BD*(1)C1-H14 0.018429640 - 0.564624752
260 BD*(1)C2-C3 0.027929710 - 0.693189078
261 BD*(1)C2-C11 0.049122410 - 0.662835516
262 BD*(1)C3-C4 0.013416925 - 0.760646979
263 BD*(2)C3-C4 0.231610747 - 0.185271233
264 BD*(1)C3-H10 0.017222262 - 0.583598677
265 BD*(1)C4-C5 0.054740860 - 0.643363095
266 BD*(1)C4-H9 0.014919240 - 0.580553724
267 BD*(1)C5-C6 0.053786038 - 0.648591495
268 BD*(1)C5-O8 0.011415441 - 0.720495004
269 BD*(2)C5-O8 0.423022719 - 0.171411875
270 BD*(1)C6-H7 0.014795303 - 0.578385304
271 BD*(1)C11-O12 0.005536139 - 0.721428861
272 BD*(2)C11-O12 0.294083865 - 0.146362067
273 BD*(1)C11-H13 0.073120781 - 0.488123427

Quote

SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN