WebMO Job Summary

317217: C5H8O Isomer 2 lowest energy conformer, 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 C5H8O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -270.612240163 Hartree
Dipole Moment 0.9270 Debye
Server class (318626)
CPU time 209.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 15.7118932 0.52409234391
b 1.3373128 0.04460795341
c 1.3109561 0.04372878853

Partial Charges

Atom Symbol Charge
1 C 0.056509  
2 C -0.303493  
3 C 0.122168  
4 C -0.336802  
5 H 0.091673  
6 H 0.084947  
7 C -0.036497  
8 O -0.384579  
9 H 0.268223  
10 H 0.090595  
11 H 0.061567  
12 H 0.082169  
13 H 0.101981  
14 H 0.101538  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.15941
2 - 2 - -10.22874
3 - 2 - -10.18161
4 - 2 - -10.17667
5 - 2 - -10.16765
6 - 2 - -10.16411
7 - 2 - -1.06593
8 - 2 - -0.8151
9 - 2 - -0.7601
10 - 2 - -0.68308
11 - 2 - -0.61598
12 - 2 - -0.56073
13 - 2 - -0.51857
14 - 2 - -0.47963
15 - 2 - -0.45975
16 - 2 - -0.43694
17 - 2 - -0.3968
18 - 2 - -0.39462
19 - 2 - -0.38201
20 - 2 - -0.36445
21 - 2 - -0.35441
22 - 2 - -0.26971
23 - 2 - -0.23534
24 - 0 - -0.01122
25 - 0 - 0.0004
26 - 0 - 0.01146
27 - 0 - 0.02071
28 - 0 - 0.02905
29 - 0 - 0.03114
30 - 0 - 0.04232
31 - 0 - 0.05832
32 - 0 - 0.06333
33 - 0 - 0.06546
34 - 0 - 0.07815
35 - 0 - 0.08629
36 - 0 - 0.09531
37 - 0 - 0.10166
38 - 0 - 0.10454
39 - 0 - 0.12259
40 - 0 - 0.13742
41 - 0 - 0.14241
42 - 0 - 0.14771
43 - 0 - 0.16851
44 - 0 - 0.17703
45 - 0 - 0.17962
46 - 0 - 0.18549
47 - 0 - 0.19544
48 - 0 - 0.19697
49 - 0 - 0.2078
50 - 0 - 0.21981
51 - 0 - 0.2216
52 - 0 - 0.23183
53 - 0 - 0.24336
54 - 0 - 0.24459
55 - 0 - 0.25961
56 - 0 - 0.28474
57 - 0 - 0.29407
58 - 0 - 0.31335
59 - 0 - 0.32399
60 - 0 - 0.34022
61 - 0 - 0.3593
62 - 0 - 0.40767
63 - 0 - 0.42275
64 - 0 - 0.44445
65 - 0 - 0.46483
66 - 0 - 0.47988
67 - 0 - 0.50467
68 - 0 - 0.51805
69 - 0 - 0.52836
70 - 0 - 0.53388
71 - 0 - 0.54408
72 - 0 - 0.56364
73 - 0 - 0.57755
74 - 0 - 0.58028
75 - 0 - 0.58745
76 - 0 - 0.611
77 - 0 - 0.6152
78 - 0 - 0.63158
79 - 0 - 0.65858
80 - 0 - 0.6662
81 - 0 - 0.68722
82 - 0 - 0.7032
83 - 0 - 0.71037
84 - 0 - 0.72465
85 - 0 - 0.73328
86 - 0 - 0.75449
87 - 0 - 0.76236
88 - 0 - 0.77209
89 - 0 - 0.78461
90 - 0 - 0.7987
91 - 0 - 0.80984
92 - 0 - 0.82894
93 - 0 - 0.84672
94 - 0 - 0.86427
95 - 0 - 0.89853
96 - 0 - 0.96963
97 - 0 - 0.98738
98 - 0 - 1.0079
99 - 0 - 1.02184
100 - 0 - 1.04629
101 - 0 - 1.07669
102 - 0 - 1.08585
103 - 0 - 1.12326
104 - 0 - 1.13251
105 - 0 - 1.16223
106 - 0 - 1.20347
107 - 0 - 1.23825
108 - 0 - 1.27035
109 - 0 - 1.2999
110 - 0 - 1.33814
111 - 0 - 1.34347
112 - 0 - 1.36284
113 - 0 - 1.39345
114 - 0 - 1.39823
115 - 0 - 1.41863
116 - 0 - 1.44131
117 - 0 - 1.47101
118 - 0 - 1.49894
119 - 0 - 1.52665
120 - 0 - 1.61987
121 - 0 - 1.68449
122 - 0 - 1.71228
123 - 0 - 1.72884
124 - 0 - 1.74267
125 - 0 - 1.76774
126 - 0 - 1.78221
127 - 0 - 1.79474
128 - 0 - 1.87913
129 - 0 - 1.90155
130 - 0 - 2.01647
131 - 0 - 2.06663
132 - 0 - 2.07105
133 - 0 - 2.09966
134 - 0 - 2.14543
135 - 0 - 2.15972
136 - 0 - 2.16186
137 - 0 - 2.21036
138 - 0 - 2.26399
139 - 0 - 2.29223
140 - 0 - 2.34
141 - 0 - 2.363
142 - 0 - 2.39656
143 - 0 - 2.41741
144 - 0 - 2.46744
145 - 0 - 2.5109
146 - 0 - 2.54944
147 - 0 - 2.60768
148 - 0 - 2.6501
149 - 0 - 2.69761
150 - 0 - 2.72294
151 - 0 - 2.74885
152 - 0 - 2.77227
153 - 0 - 2.83663
154 - 0 - 2.84614
155 - 0 - 2.86328
156 - 0 - 2.91728
157 - 0 - 2.91941
158 - 0 - 2.94458
159 - 0 - 2.98762
160 - 0 - 3.00974
161 - 0 - 3.10115
162 - 0 - 3.1213
163 - 0 - 3.1376
164 - 0 - 3.17599
165 - 0 - 3.18899
166 - 0 - 3.23446
167 - 0 - 3.28434
168 - 0 - 3.29796
169 - 0 - 3.31609
170 - 0 - 3.34005
171 - 0 - 3.39827
172 - 0 - 3.42034
173 - 0 - 3.42845
174 - 0 - 3.45116
175 - 0 - 3.50298
176 - 0 - 3.53061
177 - 0 - 3.54788
178 - 0 - 3.59576
179 - 0 - 3.61169
180 - 0 - 3.62882
181 - 0 - 3.6568
182 - 0 - 3.68275
183 - 0 - 3.70509
184 - 0 - 3.70693
185 - 0 - 3.77537
186 - 0 - 3.80739
187 - 0 - 3.87432
188 - 0 - 3.90472
189 - 0 - 3.91579
190 - 0 - 4.0631
191 - 0 - 4.15831
192 - 0 - 4.31212
193 - 0 - 4.4171
194 - 0 - 4.45545
195 - 0 - 4.80772
196 - 0 - 4.91403
197 - 0 - 4.98455
198 - 0 - 5.46511
199 - 0 - 5.87653
200 - 0 - 6.82394
201 - 0 - 6.9279
202 - 0 - 6.99939
203 - 0 - 7.23209
204 - 0 - 7.28404
205 - 0 - 23.76212
206 - 0 - 23.78917
207 - 0 - 23.98614
208 - 0 - 24.15655
209 - 0 - 24.19245
210 - 0 - 49.93221
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.30382  
2 C -0.43574  
3 C -0.16323  
4 C -0.38654  
5 H 0.19109  
6 H 0.18102  
7 C 0.17308  
8 O -0.69063  
9 H 0.47114  
10 H 0.17413  
11 H 0.18883  
12 H 0.18893  
13 H 0.20870  
14 H 0.20302  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999046196 - -10.027180532
2 C1 Val(2S) 0.966017228 - -0.185872070
3 C1 Ryd(3S) 0.002609432 - 0.816211791
4 C1 Ryd(4S) 0.000461170 - 0.938149574
5 C1 Ryd(5S) 0.000004251 - 22.538351481
6 C1 Val(2p) 1.052415209 - -0.063499448
7 C1 Ryd(4p) 0.005931705 - 0.783428456
8 C1 Ryd(3p) 0.000439439 - 0.573248074
9 C1 Ryd(5p) 0.000145526 - 3.413041957
10 C1 Val(2p) 1.133724335 - -0.071447328
11 C1 Ryd(4p) 0.003090405 - 0.846712736
12 C1 Ryd(3p) 0.000313914 - 0.342140739
13 C1 Ryd(5p) 0.000094385 - 3.168207667
14 C1 Val(2p) 1.131509886 - -0.096513646
15 C1 Ryd(4p) 0.002700265 - 0.668882896
16 C1 Ryd(3p) 0.000398534 - 0.369071024
17 C1 Ryd(5p) 0.000072666 - 3.035502082
18 C1 Ryd(3d) 0.000705500 - 1.838808305
19 C1 Ryd(4d) 0.000201639 - 3.223048789
20 C1 Ryd(3d) 0.000779013 - 1.948340817
21 C1 Ryd(4d) 0.000153160 - 3.234436711
22 C1 Ryd(3d) 0.000863589 - 1.717463739
23 C1 Ryd(4d) 0.000272087 - 3.118574760
24 C1 Ryd(3d) 0.000619016 - 2.020597331
25 C1 Ryd(4d) 0.000508519 - 3.360088837
26 C1 Ryd(3d) 0.000637774 - 1.623080862
27 C1 Ryd(4d) 0.000106154 - 2.972454099
28 C2 Cor(1S) 1.999226058 - -10.038761242
29 C2 Val(2S) 1.024214286 - -0.227335214
30 C2 Ryd(3S) 0.003345643 - 0.842248991
31 C2 Ryd(4S) 0.000147440 - 0.944801793
32 C2 Ryd(5S) 0.000003904 - 23.131375051
33 C2 Val(2p) 1.068972516 - -0.086879623
34 C2 Ryd(4p) 0.005026307 - 0.691385874
35 C2 Ryd(3p) 0.000463367 - 0.440797826
36 C2 Ryd(5p) 0.000087241 - 3.332931201
37 C2 Val(2p) 1.139160360 - -0.099515999
38 C2 Ryd(4p) 0.001464345 - 0.579899665
39 C2 Ryd(3p) 0.000214314 - 0.324668203
40 C2 Ryd(5p) 0.000133435 - 3.302726102
41 C2 Val(2p) 1.182556769 - -0.094945943
42 C2 Ryd(4p) 0.004583351 - 0.714152681
43 C2 Ryd(3p) 0.000213260 - 0.284196232
44 C2 Ryd(5p) 0.000114112 - 3.307595460
45 C2 Ryd(3d) 0.001378087 - 1.815771797
46 C2 Ryd(4d) 0.000080924 - 3.287310327
47 C2 Ryd(3d) 0.001100530 - 1.729124619
48 C2 Ryd(4d) 0.000100188 - 2.993124431
49 C2 Ryd(3d) 0.001020556 - 1.793018799
50 C2 Ryd(4d) 0.000206991 - 3.148285832
51 C2 Ryd(3d) 0.000454291 - 1.721120316
52 C2 Ryd(4d) 0.000446582 - 3.058536534
53 C2 Ryd(3d) 0.000840610 - 1.749898851
54 C2 Ryd(4d) 0.000183456 - 3.032027966
55 C3 Cor(1S) 1.999147181 - -10.034006017
56 C3 Val(2S) 0.976475785 - -0.191319376
57 C3 Ryd(3S) 0.003275607 - 0.739636415
58 C3 Ryd(4S) 0.000478175 - 1.380899603
59 C3 Ryd(5S) 0.000003484 - 22.126321464
60 C3 Val(2p) 1.049071296 - -0.062998572
61 C3 Ryd(4p) 0.004924936 - 0.740986126
62 C3 Ryd(3p) 0.000476514 - 0.556962806
63 C3 Ryd(5p) 0.000161226 - 3.189241563
64 C3 Val(2p) 1.001819655 - -0.086283679
65 C3 Ryd(4p) 0.002719139 - 0.603564621
66 C3 Ryd(3p) 0.000287948 - 0.496643471
67 C3 Ryd(5p) 0.000042303 - 2.783702874
68 C3 Val(2p) 1.116152092 - -0.055933397
69 C3 Ryd(4p) 0.003192799 - 0.793061626
70 C3 Ryd(3p) 0.000339342 - 0.405410233
71 C3 Ryd(5p) 0.000091830 - 3.197570850
72 C3 Ryd(3d) 0.000725458 - 2.038216293
73 C3 Ryd(4d) 0.000239249 - 2.838689010
74 C3 Ryd(3d) 0.000664313 - 2.173805875
75 C3 Ryd(4d) 0.000370552 - 2.984349706
76 C3 Ryd(3d) 0.000586110 - 1.928932650
77 C3 Ryd(4d) 0.000215508 - 2.702719097
78 C3 Ryd(3d) 0.000680352 - 2.138422412
79 C3 Ryd(4d) 0.000080890 - 2.865139080
80 C3 Ryd(3d) 0.000523638 - 2.004522052
81 C3 Ryd(4d) 0.000480090 - 2.803664472
82 C4 Cor(1S) 1.999139938 - -10.019104167
83 C4 Val(2S) 1.040959611 - -0.210269520
84 C4 Ryd(4S) 0.002823202 - 0.666718707
85 C4 Ryd(3S) 0.000140943 - 0.508102172
86 C4 Ryd(5S) 0.000003392 - 22.781704095
87 C4 Val(2p) 1.117934699 - -0.073054429
88 C4 Ryd(4p) 0.003494427 - 0.536981194
89 C4 Ryd(3p) 0.000178717 - 0.510196706
90 C4 Ryd(5p) 0.000117453 - 3.208287041
91 C4 Val(2p) 1.070543798 - -0.094862287
92 C4 Ryd(4p) 0.002725343 - 0.563374390
93 C4 Ryd(3p) 0.000095289 - 0.366219486
94 C4 Ryd(5p) 0.000025260 - 2.874074084
95 C4 Val(2p) 1.139871379 - -0.056128411
96 C4 Ryd(4p) 0.003209775 - 0.730693087
97 C4 Ryd(3p) 0.000118548 - 0.424010788
98 C4 Ryd(5p) 0.000087523 - 3.097451322
99 C4 Ryd(3d) 0.000856768 - 1.900465920
100 C4 Ryd(4d) 0.000173673 - 2.756988288
101 C4 Ryd(3d) 0.001188336 - 2.056938828
102 C4 Ryd(4d) 0.000137735 - 2.823794373
103 C4 Ryd(3d) 0.000843494 - 1.752220733
104 C4 Ryd(4d) 0.000030808 - 2.692362862
105 C4 Ryd(3d) 0.000935703 - 1.897395585
106 C4 Ryd(4d) 0.000033964 - 2.755889337
107 C4 Ryd(3d) 0.000648896 - 1.842442570
108 C4 Ryd(4d) 0.000223328 - 2.714408355
109 H5 Val(1S) 0.807253422 - 0.041767230
110 H5 Ryd(2S) 0.000862909 - 0.692761900
111 H5 Ryd(3S) 0.000113226 - 2.068865803
112 H5 Ryd(2p) 0.000184349 - 2.508797734
113 H5 Ryd(2p) 0.000278285 - 2.131564612
114 H5 Ryd(2p) 0.000215747 - 2.352451928
115 H6 Val(1S) 0.816611970 - 0.035673790
116 H6 Ryd(2S) 0.001585520 - 0.705577577
117 H6 Ryd(3S) 0.000092897 - 2.068874942
118 H6 Ryd(2p) 0.000103691 - 2.260947562
119 H6 Ryd(2p) 0.000228747 - 2.025115719
120 H6 Ryd(2p) 0.000354432 - 2.676187658
121 C7 Cor(1S) 1.998840646 - -10.098350081
122 C7 Val(2S) 0.913908589 - -0.184614686
123 C7 Ryd(3S) 0.003535199 - 0.984513473
124 C7 Ryd(4S) 0.000235570 - 1.700429642
125 C7 Ryd(5S) 0.000011530 - 20.742441157
126 C7 Val(2p) 0.849099209 - -0.046756385
127 C7 Ryd(4p) 0.009227016 - 0.875632944
128 C7 Ryd(3p) 0.000470471 - 0.505236809
129 C7 Ryd(5p) 0.000173229 - 3.023415692
130 C7 Val(2p) 1.002223185 - -0.081909467
131 C7 Ryd(4p) 0.002795469 - 0.836425473
132 C7 Ryd(3p) 0.000419414 - 0.308478641
133 C7 Ryd(5p) 0.000128135 - 2.962188945
134 C7 Val(2p) 1.036690762 - -0.105548239
135 C7 Ryd(4p) 0.002537635 - 0.709485847
136 C7 Ryd(3p) 0.000350833 - 0.284798881
137 C7 Ryd(5p) 0.000128484 - 2.784243733
138 C7 Ryd(3d) 0.001260777 - 2.317466863
139 C7 Ryd(4d) 0.000236256 - 2.769988848
140 C7 Ryd(3d) 0.001392456 - 2.309726334
141 C7 Ryd(4d) 0.000092857 - 2.657490336
142 C7 Ryd(3d) 0.000863451 - 2.119931430
143 C7 Ryd(4d) 0.000380224 - 2.572129765
144 C7 Ryd(3d) 0.001117941 - 2.486221447
145 C7 Ryd(4d) 0.000262065 - 2.859273738
146 C7 Ryd(3d) 0.000458080 - 2.024075996
147 C7 Ryd(4d) 0.000076644 - 2.513199479
148 O8 Cor(1S) 1.999770830 - -18.951063258
149 O8 Val(2S) 1.662764845 - -0.919839490
150 O8 Ryd(3S) 0.001721626 - 1.005659845
151 O8 Ryd(4S) 0.000095511 - 1.452718290
152 O8 Ryd(5S) 0.000000500 - 49.676876760
153 O8 Val(2p) 1.647747066 - -0.336510786
154 O8 Ryd(3p) 0.001619585 - 0.580605129
155 O8 Ryd(4p) 0.000230067 - 1.057093673
156 O8 Ryd(5p) 0.000036186 - 4.914785215
157 O8 Val(2p) 1.579460390 - -0.311778174
158 O8 Ryd(3p) 0.002304794 - 0.637458583
159 O8 Ryd(4p) 0.000089667 - 1.117239114
160 O8 Ryd(5p) 0.000016738 - 5.088776198
161 O8 Val(2p) 1.777112907 - -0.321321563
162 O8 Ryd(3p) 0.002531999 - 0.552090894
163 O8 Ryd(4p) 0.000056823 - 1.051388140
164 O8 Ryd(5p) 0.000011867 - 4.950654619
165 O8 Ryd(3d) 0.003691484 - 1.854311811
166 O8 Ryd(4d) 0.000016508 - 6.977906673
167 O8 Ryd(3d) 0.003117654 - 1.716424666
168 O8 Ryd(4d) 0.000029422 - 6.906166640
169 O8 Ryd(3d) 0.002722845 - 1.854527450
170 O8 Ryd(4d) 0.000023032 - 6.894336421
171 O8 Ryd(3d) 0.003153674 - 1.873188823
172 O8 Ryd(4d) 0.000061814 - 6.982306613
173 O8 Ryd(3d) 0.002229548 - 1.596795577
174 O8 Ryd(4d) 0.000008418 - 6.801944251
175 H9 Val(1S) 0.526059469 - 0.089848870
176 H9 Ryd(2S) 0.000976244 - 0.786173652
177 H9 Ryd(3S) 0.000359720 - 1.990637011
178 H9 Ryd(2p) 0.000406768 - 2.072083876
179 H9 Ryd(2p) 0.000463135 - 2.576434002
180 H9 Ryd(2p) 0.000596303 - 2.235770681
181 H10 Val(1S) 0.823973790 - 0.013289516
182 H10 Ryd(2S) 0.001102581 - 0.906114010
183 H10 Ryd(3S) 0.000096194 - 2.022596158
184 H10 Ryd(2p) 0.000077093 - 2.415199769
185 H10 Ryd(2p) 0.000347490 - 2.581494242
186 H10 Ryd(2p) 0.000273267 - 2.226720814
187 H11 Val(1S) 0.808837748 - 0.030045571
188 H11 Ryd(2S) 0.001462071 - 0.941319406
189 H11 Ryd(3S) 0.000118766 - 1.924572706
190 H11 Ryd(2p) 0.000068957 - 2.435259494
191 H11 Ryd(2p) 0.000377947 - 2.576607604
192 H11 Ryd(2p) 0.000301975 - 2.257193222
193 H12 Val(1S) 0.809066829 - 0.047063281
194 H12 Ryd(2S) 0.001151624 - 1.007664401
195 H12 Ryd(3S) 0.000113484 - 1.913028225
196 H12 Ryd(2p) 0.000100473 - 2.351318388
197 H12 Ryd(2p) 0.000214815 - 2.115596255
198 H12 Ryd(2p) 0.000419194 - 2.718536455
199 H13 Val(1S) 0.788944090 - 0.025107649
200 H13 Ryd(2S) 0.001668470 - 0.760817069
201 H13 Ryd(3S) 0.000082752 - 2.142728132
202 H13 Ryd(2p) 0.000166560 - 2.270846491
203 H13 Ryd(2p) 0.000284615 - 2.662102262
204 H13 Ryd(2p) 0.000153208 - 2.289491731
205 H14 Val(1S) 0.794550059 - 0.029193170
206 H14 Ryd(2S) 0.001754388 - 0.759521957
207 H14 Ryd(3S) 0.000077548 - 2.132703005
208 H14 Ryd(2p) 0.000172794 - 2.312465298
209 H14 Ryd(2p) 0.000149625 - 2.217094576
210 H14 Ryd(2p) 0.000275443 - 2.703757275

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(33.82%)p1.96(66.12%)d0.00(0.07%) 0.980755314 - -0.094323929
2 BD(1)C2(C1) 2s(28.31%)p2.53(71.60%)d0.00(0.09%) 1.005276177 - -0.108261757
3 BD(1)C1(C7) 1s(38.09%)p1.62(61.78%)d0.00(0.12%) 1.005543978 - -0.057300525
4 BD(1)C7(C1) 7s(44.25%)p1.26(55.63%)d0.00(0.12%) 0.998881754 - -0.052080472
5 BD(2)C1(C7) 1s(0.06%)p99.99(99.88%)d1.06(0.06%) 1.124147417 - -0.116515976
6 BD(2)C7(C1) 7s(0.07%)p99.99(99.85%)d1.27(0.08%) 0.982290283 - -0.126103410
7 BD(1)C1(H11) 1s(28.03%)p2.57(71.91%)d0.00(0.06%) 1.182205801 - -0.128314489
8 BD(1)H11(C1) 11s(99.95%)p0.00(0.05%) 0.809221891 - 0.033416949
9 BD(1)C2(C3) 2s(28.72%)p2.48(71.18%)d0.00(0.10%) 1.023800518 - -0.110470413
10 BD(1)C3(C2) 3s(32.97%)p2.03(66.96%)d0.00(0.07%) 0.975944183 - -0.091728534
11 BD(1)C2(H13) 2s(21.35%)p3.68(78.57%)d0.00(0.08%) 1.194940902 - -0.136945682
12 BD(1)H13(C2) 13s(99.97%)p0.00(0.03%) 0.789216891 - 0.027521653
13 BD(1)C2(H14) 2s(21.77%)p3.59(78.16%)d0.00(0.08%) 1.198018100 - -0.136245746
14 BD(1)H14(C2) 14s(99.97%)p0.00(0.03%) 0.794813981 - 0.031954746
15 BD(1)C3(C4) 3s(39.60%)p1.52(60.30%)d0.00(0.10%) 1.013528043 - -0.058403036
16 BD(1)C4(C3) 4s(41.00%)p1.43(58.83%)d0.00(0.18%) 0.984885846 - -0.036901568
17 BD(2)C3(C4) 3s(0.08%)p99.99(99.88%)d0.60(0.05%) 0.977897602 - -0.108915972
18 BD(2)C4(C3) 4s(0.07%)p99.99(99.87%)d0.79(0.06%) 1.031196491 - -0.119545057
19 BD(1)C3(H12) 3s(27.41%)p2.65(72.52%)d0.00(0.07%) 1.184510263 - -0.119540834
20 BD(1)H12(C3) 12s(99.95%)p0.00(0.05%) 0.809463946 - 0.050166475
21 BD(1)C4(H5) 4s(29.52%)p2.38(70.39%)d0.00(0.09%) 1.184234959 - -0.125633224
22 BD(1)H5(C4) 5s(99.96%)p0.00(0.04%) 0.807561190 - 0.043927827
23 BD(1)C4(H6) 4s(29.45%)p2.39(70.47%)d0.00(0.08%) 1.178899571 - -0.127882163
24 BD(1)H6(C4) 6s(99.96%)p0.00(0.04%) 0.816944501 - 0.038889480
25 BD(1)C7(O8) 7s(25.71%)p2.88(74.15%)d0.01(0.14%) 0.658547582 - -0.064827322
26 BD(1)O8(C7) 8s(33.86%)p1.95(65.86%)d0.01(0.29%) 1.353984490 - -0.498324438
27 BD(1)C7(H10) 7s(30.09%)p2.32(69.84%)d0.00(0.07%) 1.174065565 - -0.146838446
28 BD(1)H10(C7) 10s(99.95%)p0.00(0.05%) 0.824360149 - 0.016503166
29 BD(1)O8(H9) 8s(20.86%)p3.78(78.79%)d0.02(0.34%) 1.470980774 - -0.449257348
30 BD(1)H9(O8) 9s(99.96%)p0.00(0.04%) 0.526251126 - 0.097103408
31 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999047481 - -10.027369919
32 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999222709 - -10.038586048
33 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999146371 - -10.034107202
34 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999145206 - -10.019466344
35 CR(1)C7 s(100.00%)p0.00(0.00%) 1.998850096 - -10.098592735
36 CR(1)O8 s(100.00%) 1.999770288 - -18.951532935
37 LP(1)O8 s(45.24%)p1.21(54.64%)d0.00(0.13%) 1.980777629 - -0.614606374
38 LP(2)O8 s(0.00%)p1.00(99.83%)d0.00(0.17%) 1.879553014 - -0.328752300
39 RY*(1)C1 s(10.30%)p7.74(79.75%)d0.97(9.95%) 0.005471844 - 1.064982760
40 RY*(2)C1 s(11.56%)p7.07(81.71%)d0.58(6.73%) 0.003059274 - 0.772693287
41 RY*(3)C1 s(5.55%)p14.69(81.53%)d2.33(12.92%) 0.001538640 - 1.203613647
42 RY*(4)C1 s(48.30%)p0.58(27.80%)d0.49(23.90%) 0.000835357 - 1.037898462
43 RY*(5)C1 s(47.96%)p0.84(40.13%)d0.25(11.91%) 0.000515967 - 1.148103176
44 RY*(6)C1 s(1.39%)p32.01(44.48%)d38.96(54.13%) 0.000212876 - 3.019155613
45 RY*(7)C1 s(2.19%)p11.02(24.15%)d33.61(73.66%) 0.000168553 - 2.180345262
46 RY*(8)C1 s(2.28%)p16.54(37.75%)d26.27(59.97%) 0.000127786 - 1.742761163
47 RY*(9)C1 s(7.54%)p3.93(29.64%)d8.33(62.82%) 0.000080782 - 2.067060520
48 RY*(10)C1 s(8.81%)p5.82(51.25%)d4.53(39.94%) 0.000048002 - 1.788773095
49 RY*(11)C1 s(2.02%)p27.60(55.78%)d20.88(42.20%) 0.000007080 - 1.543632045
50 RY*(12)C1 s(1.79%)p51.10(91.23%)d3.91(6.99%) 0.000001666 - 2.850010541
51 RY*(13)C1 s(0.43%)p99.99(70.10%)d68.98(29.47%) 0.000004106 - 1.677567628
52 RY*(14)C1 s(0.72%)p56.69(40.80%)d81.26(58.48%) 0.000009401 - 1.923962195
53 RY*(15)C1 s(9.12%)p7.52(68.52%)d2.45(22.36%) 0.000003720 - 2.529251022
54 RY*(16)C1 s(97.97%)p0.01(0.72%)d0.01(1.30%) 0.000001496 - 21.708408776
55 RY*(17)C1 s(6.76%)p3.74(25.30%)d10.05(67.94%) 0.000009264 - 1.482375521
56 RY*(18)C1 s(4.55%)p1.16(5.28%)d19.84(90.17%) 0.000001413 - 3.179898359
57 RY*(19)C1 s(19.24%)p1.30(24.97%)d2.90(55.79%) 0.000002983 - 1.963489591
58 RY*(20)C1 s(7.47%)p0.92(6.87%)d11.47(85.66%) 0.000006239 - 3.160737877
59 RY*(21)C1 s(3.60%)p2.32(8.37%)d24.43(88.03%) 0.000008197 - 1.604917277
60 RY*(22)C1 s(0.45%)p9.22(4.18%)d99.99(95.37%) 0.000006357 - 2.879516724
61 RY*(1)C2 s(0.84%)p99.99(96.76%)d2.87(2.40%) 0.008449737 - 0.855856815
62 RY*(2)C2 s(59.12%)p0.34(19.98%)d0.35(20.90%) 0.002568320 - 1.186664903
63 RY*(3)C2 s(2.50%)p30.27(75.73%)d8.70(21.77%) 0.001013181 - 1.019006807
64 RY*(4)C2 s(15.26%)p2.72(41.55%)d2.83(43.19%) 0.000729500 - 1.390573060
65 RY*(5)C2 s(14.02%)p2.20(30.91%)d3.93(55.07%) 0.000502613 - 1.739038831
66 RY*(6)C2 s(3.34%)p14.74(49.24%)d14.19(47.42%) 0.000457508 - 1.642979111
67 RY*(7)C2 s(9.98%)p2.25(22.45%)d6.77(67.57%) 0.000209351 - 1.522837499
68 RY*(8)C2 s(13.36%)p5.20(69.52%)d1.28(17.12%) 0.000178053 - 0.835600218
69 RY*(9)C2 s(3.99%)p11.40(45.52%)d12.64(50.49%) 0.000148879 - 1.724652662
70 RY*(10)C2 s(33.87%)p0.93(31.51%)d1.02(34.63%) 0.000103256 - 1.618820226
71 RY*(11)C2 s(11.08%)p5.22(57.85%)d2.80(31.06%) 0.000045380 - 1.900339082
72 RY*(12)C2 s(6.80%)p6.19(42.12%)d7.51(51.07%) 0.000027658 - 3.712426855
73 RY*(13)C2 s(11.41%)p2.27(25.87%)d5.50(62.72%) 0.000037353 - 1.547846749
74 RY*(14)C2 s(3.64%)p23.29(84.71%)d3.20(11.65%) 0.000001822 - 0.915038041
75 RY*(15)C2 s(3.15%)p8.46(26.67%)d22.25(70.18%) 0.000001285 - 3.248347015
76 RY*(16)C2 s(8.67%)p1.91(16.52%)d8.63(74.80%) 0.000000195 - 2.361802395
77 RY*(17)C2 s(1.29%)p52.92(68.08%)d23.81(30.63%) 0.000002576 - 1.399278899
78 RY*(18)C2 s(0.54%)p54.36(29.59%)d99.99(69.86%) 0.000001876 - 2.950201207
79 RY*(19)C2 s(0.34%)p99.99(51.82%)d99.99(47.84%) 0.000001002 - 2.975821814
80 RY*(20)C2 s(4.37%)p1.75(7.66%)d20.13(87.97%) 0.000000683 - 3.307983797
81 RY*(21)C2 s(2.85%)p0.73(2.07%)d33.31(95.08%) 0.000000141 - 3.395036626
82 RY*(22)C2 s(89.43%)p0.05(4.34%)d0.07(6.23%) 0.000000146 - 20.957917564
83 RY*(1)C3 s(3.34%)p24.63(82.21%)d4.33(14.45%) 0.004592158 - 1.118255078
84 RY*(2)C3 s(10.28%)p8.48(87.16%)d0.25(2.56%) 0.003468900 - 1.095313671
85 RY*(3)C3 s(33.12%)p1.75(57.82%)d0.27(9.05%) 0.002140951 - 0.868110797
86 RY*(4)C3 s(39.52%)p0.74(29.06%)d0.79(31.41%) 0.000923526 - 1.129568761
87 RY*(5)C3 s(28.74%)p1.37(39.32%)d1.11(31.94%) 0.000422829 - 1.859008110
88 RY*(6)C3 s(13.19%)p2.94(38.82%)d3.64(47.98%) 0.000334611 - 1.612449078
89 RY*(7)C3 s(16.20%)p2.11(34.23%)d3.06(49.56%) 0.000140218 - 1.560744050
90 RY*(8)C3 s(7.37%)p3.26(24.06%)d9.30(68.57%) 0.000077199 - 2.491452430
91 RY*(9)C3 s(7.72%)p6.77(52.29%)d5.18(39.99%) 0.000042299 - 1.874417386
92 RY*(10)C3 s(0.26%)p99.99(25.98%)d99.99(73.76%) 0.000007978 - 1.995414183
93 RY*(11)C3 s(1.54%)p29.59(45.55%)d34.36(52.91%) 0.000006960 - 1.188205254
94 RY*(12)C3 s(0.38%)p99.99(95.93%)d9.72(3.69%) 0.000001457 - 2.588286269
95 RY*(13)C3 s(0.24%)p99.99(75.89%)d98.06(23.87%) 0.000006062 - 2.463502587
96 RY*(14)C3 s(7.59%)p2.09(15.82%)d10.10(76.60%) 0.000003435 - 2.860778702
97 RY*(15)C3 s(90.75%)p0.01(0.85%)d0.09(8.39%) 0.000000445 - 20.725695688
98 RY*(16)C3 s(1.61%)p55.30(89.00%)d5.83(9.39%) 0.000002603 - 0.820814607
99 RY*(17)C3 s(6.94%)p8.65(60.04%)d4.76(33.02%) 0.000005731 - 2.854563923
100 RY*(18)C3 s(9.91%)p0.36(3.56%)d8.73(86.53%) 0.000002337 - 2.501387451
101 RY*(19)C3 s(2.57%)p3.73(9.57%)d34.23(87.86%) 0.000004844 - 1.797741369
102 RY*(20)C3 s(0.16%)p24.70(3.84%)d99.99(96.00%) 0.000005929 - 2.792170775
103 RY*(21)C3 s(6.47%)p1.43(9.27%)d13.03(84.26%) 0.000003803 - 1.919228144
104 RY*(22)C3 s(12.03%)p1.67(20.05%)d5.65(67.92%) 0.000004732 - 3.357508523
105 RY*(1)C4 s(6.82%)p12.70(86.63%)d0.96(6.55%) 0.005522619 - 0.959880457
106 RY*(2)C4 s(44.17%)p1.18(52.20%)d0.08(3.63%) 0.001705184 - 1.317119408
107 RY*(3)C4 s(1.23%)p53.87(66.11%)d26.61(32.66%) 0.000363182 - 0.734361973
108 RY*(4)C4 s(17.44%)p2.96(51.70%)d1.77(30.86%) 0.000252203 - 0.863790683
109 RY*(5)C4 s(19.63%)p2.52(49.47%)d1.57(30.90%) 0.000177442 - 0.998272203
110 RY*(6)C4 s(2.64%)p21.98(58.06%)d14.88(39.30%) 0.000079607 - 1.324057517
111 RY*(7)C4 s(17.75%)p0.88(15.54%)d3.76(66.71%) 0.000047897 - 1.359027751
112 RY*(8)C4 s(0.05%)p99.99(98.64%)d28.06(1.32%) 0.000004869 - 0.454525159
113 RY*(9)C4 s(1.00%)p97.20(97.26%)d1.74(1.74%) 0.000001699 - 2.908271270
114 RY*(10)C4 s(12.54%)p0.42(5.32%)d6.55(82.14%) 0.000002313 - 2.017747011
115 RY*(11)C4 s(0.35%)p99.99(95.19%)d12.86(4.46%) 0.000001221 - 0.395941502
116 RY*(12)C4 s(4.46%)p20.96(93.55%)d0.44(1.98%) 0.000002403 - 2.774100625
117 RY*(13)C4 s(27.69%)p0.60(16.66%)d2.01(55.66%) 0.000002443 - 0.967926817
118 RY*(14)C4 s(6.60%)p0.93(6.17%)d13.22(87.24%) 0.000001411 - 3.139108675
119 RY*(15)C4 s(11.75%)p6.60(77.52%)d0.91(10.74%) 0.000003528 - 2.524849169
120 RY*(16)C4 s(0.97%)p4.66(4.54%)d97.14(94.49%) 0.000000342 - 3.347407379
121 RY*(17)C4 s(2.48%)p1.15(2.86%)d38.23(94.67%) 0.000002635 - 1.657223295
122 RY*(18)C4 s(1.61%)p1.48(2.38%)d59.69(96.01%) 0.000000363 - 2.822722368
123 RY*(19)C4 s(16.35%)p0.81(13.32%)d4.30(70.32%) 0.000004008 - 1.754709738
124 RY*(20)C4 s(3.59%)p0.30(1.08%)d26.52(95.33%) 0.000001301 - 3.094876848
125 RY*(21)C4 s(3.12%)p1.61(5.01%)d29.46(91.87%) 0.000002844 - 1.732181213
126 RY*(22)C4 s(97.73%)p0.01(1.24%)d0.01(1.03%) 0.000000412 - 22.288628399
127 RY*(1)H5 s(96.87%)p0.03(3.13%) 0.000890199 - 0.746949319
128 RY*(2)H5 s(0.03%)p99.99(99.97%) 0.000250698 - 1.828527652
129 RY*(3)H5 s(81.78%)p0.22(18.22%) 0.000126361 - 2.198363870
130 RY*(4)H5 s(17.97%)p4.56(82.03%) 0.000057819 - 2.312047678
131 RY*(5)H5 s(3.38%)p28.55(96.62%) 0.000021671 - 2.666392862
132 RY*(1)H6 s(98.18%)p0.02(1.82%) 0.001620589 - 0.702631428
133 RY*(2)H6 s(0.03%)p99.99(99.97%) 0.000225058 - 1.834430176
134 RY*(3)H6 s(81.99%)p0.22(18.01%) 0.000104131 - 2.220181445
135 RY*(4)H6 s(11.74%)p7.52(88.26%) 0.000047575 - 2.331916389
136 RY*(5)H6 s(8.10%)p11.35(91.90%) 0.000035404 - 2.644328330
137 RY*(1)C7 s(3.11%)p29.98(93.32%)d1.15(3.57%) 0.006248130 - 0.883144854
138 RY*(2)C7 s(7.97%)p9.65(76.96%)d1.89(15.07%) 0.003817725 - 1.161088764
139 RY*(3)C7 s(0.17%)p99.99(20.77%)d99.99(79.06%) 0.001524505 - 1.732990122
140 RY*(4)C7 s(46.61%)p0.57(26.70%)d0.57(26.69%) 0.001001329 - 2.045353325
141 RY*(5)C7 s(6.94%)p7.03(48.82%)d6.37(44.24%) 0.000680938 - 2.270202751
142 RY*(6)C7 s(17.45%)p1.79(31.28%)d2.94(51.27%) 0.000457577 - 1.314229228
143 RY*(7)C7 s(7.48%)p5.92(44.30%)d6.44(48.22%) 0.000290750 - 1.460859479
144 RY*(8)C7 s(50.52%)p0.42(21.19%)d0.56(28.29%) 0.000103190 - 1.216698322
145 RY*(9)C7 s(2.69%)p17.42(46.81%)d18.79(50.50%) 0.000083552 - 1.925253688
146 RY*(10)C7 s(6.77%)p4.83(32.66%)d8.95(60.58%) 0.000027838 - 2.255981700
147 RY*(11)C7 s(0.31%)p99.99(94.32%)d17.28(5.37%) 0.000008442 - 0.398385432
148 RY*(12)C7 s(4.92%)p17.67(86.92%)d1.66(8.16%) 0.000003935 - 2.582777633
149 RY*(13)C7 s(14.08%)p3.27(46.12%)d2.83(39.80%) 0.000008174 - 1.370201524
150 RY*(14)C7 s(3.35%)p7.77(26.01%)d21.11(70.64%) 0.000002933 - 2.384993922
151 RY*(15)C7 s(96.42%)p0.01(1.18%)d0.02(2.41%) 0.000000287 - 19.843670028
152 RY*(16)C7 s(0.45%)p20.11(9.03%)d99.99(90.52%) 0.000002977 - 2.613581361
153 RY*(17)C7 s(4.22%)p21.24(89.56%)d1.47(6.22%) 0.000001724 - 2.845634957
154 RY*(18)C7 s(11.50%)p0.23(2.69%)d7.46(85.81%) 0.000002898 - 2.824325727
155 RY*(19)C7 s(7.13%)p11.93(85.12%)d1.09(7.75%) 0.000003752 - 2.221027715
156 RY*(20)C7 s(5.91%)p2.20(13.03%)d13.71(81.06%) 0.000006706 - 2.728135764
157 RY*(21)C7 s(0.71%)p0.78(0.56%)d99.99(98.73%) 0.000001613 - 1.880396372
158 RY*(22)C7 s(1.18%)p2.72(3.20%)d81.19(95.62%) 0.000001872 - 2.359126331
159 RY*(1)O8 s(17.80%)p4.46(79.43%)d0.16(2.78%) 0.002276018 - 0.975897011
160 RY*(2)O8 s(0.44%)p99.99(94.41%)d11.58(5.15%) 0.002187261 - 0.612069047
161 RY*(3)O8 s(68.99%)p0.37(25.49%)d0.08(5.52%) 0.000701201 - 1.110171234
162 RY*(4)O8 s(6.40%)p6.23(39.92%)d8.38(53.68%) 0.000204044 - 1.975495851
163 RY*(5)O8 s(9.69%)p3.86(37.38%)d5.46(52.93%) 0.000095163 - 1.659964615
164 RY*(6)O8 s(44.43%)p0.30(13.51%)d0.95(42.06%) 0.000039621 - 1.952685277
165 RY*(7)O8 s(4.81%)p11.31(54.42%)d8.47(40.77%) 0.000025205 - 1.580437840
166 RY*(8)O8 s(3.45%)p27.00(93.09%)d1.00(3.46%) 0.000005295 - 1.018832184
167 RY*(9)O8 s(2.57%)p36.30(93.32%)d1.60(4.11%) 0.000001974 - 4.665161661
168 RY*(10)O8 s(99.88%)p0.00(0.09%)d0.00(0.03%) 0.000000006 - 49.475999336
169 RY*(11)O8 s(1.49%)p65.06(96.62%)d1.28(1.90%) 0.000006373 - 0.994763679
170 RY*(12)O8 s(0.55%)p99.99(98.89%)d1.03(0.56%) 0.000001225 - 4.841655933
171 RY*(13)O8 s(1.84%)p47.76(87.73%)d5.68(10.43%) 0.000004924 - 4.601541829
172 RY*(14)O8 s(0.90%)p1.30(1.17%)d99.99(97.94%) 0.000000059 - 6.727842145
173 RY*(15)O8 s(2.68%)p3.60(9.65%)d32.72(87.67%) 0.000000391 - 1.802181563
174 RY*(16)O8 s(0.23%)p8.62(2.00%)d99.99(97.76%) 0.000000083 - 6.628492713
175 RY*(17)O8 s(0.63%)p60.16(37.73%)d98.30(61.64%) 0.000006281 - 1.640935008
176 RY*(18)O8 s(0.05%)p20.27(0.93%)d99.99(99.02%) 0.000000205 - 6.839758958
177 RY*(19)O8 s(30.41%)p0.71(21.62%)d1.58(47.97%) 0.000002626 - 1.557866091
178 RY*(20)O8 s(0.23%)p11.88(2.79%)d99.99(96.98%) 0.000000489 - 6.697614862
179 RY*(21)O8 s(2.48%)p4.22(10.48%)d35.10(87.04%) 0.000001127 - 1.409704774
180 RY*(22)O8 s(0.10%)p2.16(0.23%)d99.99(99.67%) 0.000000032 - 6.776143900
181 RY*(1)H9 s(82.13%)p0.22(17.87%) 0.001149598 - 1.171209543
182 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000766751 - 1.907844044
183 RY*(3)H9 s(73.21%)p0.37(26.79%) 0.000416431 - 1.811523418
184 RY*(4)H9 s(36.30%)p1.75(63.70%) 0.000268778 - 2.166134154
185 RY*(5)H9 s(8.40%)p10.90(91.60%) 0.000008956 - 2.597133526
186 RY*(1)H10 s(99.02%)p0.01(0.98%) 0.001119232 - 0.896464244
187 RY*(2)H10 s(0.16%)p99.99(99.84%) 0.000202990 - 1.873244586
188 RY*(3)H10 s(81.55%)p0.23(18.45%) 0.000105626 - 2.240522049
189 RY*(4)H10 s(18.65%)p4.36(81.35%) 0.000055059 - 2.320788285
190 RY*(5)H10 s(0.67%)p99.99(99.33%) 0.000027358 - 2.817892178
191 RY*(1)H11 s(99.93%)p0.00(0.07%) 0.001470627 - 0.932969408
192 RY*(2)H11 s(4.92%)p19.31(95.08%) 0.000265671 - 1.955849832
193 RY*(3)H11 s(87.82%)p0.14(12.18%) 0.000117574 - 2.071420778
194 RY*(4)H11 s(0.91%)p99.99(99.09%) 0.000056671 - 2.470460558
195 RY*(5)H11 s(6.46%)p14.49(93.54%) 0.000035031 - 2.700880478
196 RY*(1)H12 s(99.70%)p0.00(0.30%) 0.001160985 - 0.999638748
197 RY*(2)H12 s(5.20%)p18.25(94.80%) 0.000203000 - 1.941087611
198 RY*(3)H12 s(85.21%)p0.17(14.79%) 0.000115604 - 2.094773148
199 RY*(4)H12 s(0.66%)p99.99(99.34%) 0.000076741 - 2.421720515
200 RY*(5)H12 s(9.28%)p9.77(90.72%) 0.000046144 - 2.645820508
201 RY*(1)H13 s(97.77%)p0.02(2.23%) 0.001710718 - 0.792404465
202 RY*(2)H13 s(5.18%)p18.32(94.82%) 0.000153041 - 2.261857436
203 RY*(3)H13 s(37.17%)p1.69(62.83%) 0.000109308 - 2.035018135
204 RY*(4)H13 s(9.33%)p9.72(90.67%) 0.000050513 - 2.901640668
205 RY*(5)H13 s(50.59%)p0.98(49.41%) 0.000059225 - 2.132650977
206 RY*(1)H14 s(97.88%)p0.02(2.12%) 0.001800237 - 0.789925138
207 RY*(2)H14 s(4.69%)p20.30(95.31%) 0.000152125 - 2.233746755
208 RY*(3)H14 s(36.16%)p1.77(63.84%) 0.000100419 - 2.061088836
209 RY*(4)H14 s(59.27%)p0.69(40.73%) 0.000060557 - 2.302066702
210 RY*(5)H14 s(2.02%)p48.42(97.98%) 0.000052539 - 2.735953106

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 211, 212 1.969857018 - -0.622891287
2 BD(1)C1-C7 213, 214 1.988319654 - -0.762168777
3 BD(2)C1-C7 215, 216 1.970764299 - -0.282616858
4 BD(1)C1-H11 217, 218 1.972662523 - -0.515315219
5 BD(1)C2-C3 219, 220 1.976207031 - -0.625289595
6 BD(1)C2-H13 221, 222 1.967271537 - -0.491967430
7 BD(1)C2-H14 223, 224 1.971995640 - -0.490981840
8 BD(1)C3-C4 225, 226 1.989775746 - -0.753363277
9 BD(2)C3-C4 227, 228 1.978623973 - -0.274601221
10 BD(1)C3-H12 229, 230 1.972749325 - -0.507309814
11 BD(1)C4-H5 231, 232 1.983327812 - -0.516570442
12 BD(1)C4-H6 233, 234 1.983501641 - -0.517549400
13 BD(1)C7-O8 235, 236 1.995040464 - -0.909062008
14 BD(1)C7-H10 237, 238 1.973931628 - -0.533541936
15 BD(1)O8-H9 239, 240 1.987785523 - -0.743837438
16 CR(1)C1 241 1.999047481 - -10.027369919
17 CR(1)C2 242 1.999222709 - -10.038586048
18 CR(1)C3 243 1.999146371 - -10.034107202
19 CR(1)C4 244 1.999145206 - -10.019466344
20 CR(1)C7 245 1.998850096 - -10.098592735
21 CR(1)O8 246 1.999770288 - -18.951532935
22 LP(1)O8 247 1.980777629 - -0.614606374
23 LP(2)O8 248 1.879553014 - -0.328752300
24 RY*(1)C1 249 0.005471844 - 1.064982760
25 RY*(2)C1 250 0.003059274 - 0.772693287
26 RY*(3)C1 251 0.001538640 - 1.203613647
27 RY*(4)C1 252 0.000835357 - 1.037898462
28 RY*(5)C1 253 0.000515967 - 1.148103176
29 RY*(6)C1 254 0.000212876 - 3.019155613
30 RY*(7)C1 255 0.000168553 - 2.180345262
31 RY*(8)C1 256 0.000127786 - 1.742761163
32 RY*(9)C1 257 0.000080782 - 2.067060520
33 RY*(10)C1 258 0.000048002 - 1.788773095
34 RY*(11)C1 259 0.000007080 - 1.543632045
35 RY*(12)C1 260 0.000001666 - 2.850010541
36 RY*(13)C1 261 0.000004106 - 1.677567628
37 RY*(14)C1 262 0.000009401 - 1.923962195
38 RY*(15)C1 263 0.000003720 - 2.529251022
39 RY*(16)C1 264 0.000001496 - 21.708408776
40 RY*(17)C1 265 0.000009264 - 1.482375521
41 RY*(18)C1 266 0.000001413 - 3.179898359
42 RY*(19)C1 267 0.000002983 - 1.963489591
43 RY*(20)C1 268 0.000006239 - 3.160737877
44 RY*(21)C1 269 0.000008197 - 1.604917277
45 RY*(22)C1 270 0.000006357 - 2.879516724
46 RY*(1)C2 271 0.008449737 - 0.855856815
47 RY*(2)C2 272 0.002568320 - 1.186664903
48 RY*(3)C2 273 0.001013181 - 1.019006807
49 RY*(4)C2 274 0.000729500 - 1.390573060
50 RY*(5)C2 275 0.000502613 - 1.739038831
51 RY*(6)C2 276 0.000457508 - 1.642979111
52 RY*(7)C2 277 0.000209351 - 1.522837499
53 RY*(8)C2 278 0.000178053 - 0.835600218
54 RY*(9)C2 279 0.000148879 - 1.724652662
55 RY*(10)C2 280 0.000103256 - 1.618820226
56 RY*(11)C2 281 0.000045380 - 1.900339082
57 RY*(12)C2 282 0.000027658 - 3.712426855
58 RY*(13)C2 283 0.000037353 - 1.547846749
59 RY*(14)C2 284 0.000001822 - 0.915038041
60 RY*(15)C2 285 0.000001285 - 3.248347015
61 RY*(16)C2 286 0.000000195 - 2.361802395
62 RY*(17)C2 287 0.000002576 - 1.399278899
63 RY*(18)C2 288 0.000001876 - 2.950201207
64 RY*(19)C2 289 0.000001002 - 2.975821814
65 RY*(20)C2 290 0.000000683 - 3.307983797
66 RY*(21)C2 291 0.000000141 - 3.395036626
67 RY*(22)C2 292 0.000000146 - 20.957917564
68 RY*(1)C3 293 0.004592158 - 1.118255078
69 RY*(2)C3 294 0.003468900 - 1.095313671
70 RY*(3)C3 295 0.002140951 - 0.868110797
71 RY*(4)C3 296 0.000923526 - 1.129568761
72 RY*(5)C3 297 0.000422829 - 1.859008110
73 RY*(6)C3 298 0.000334611 - 1.612449078
74 RY*(7)C3 299 0.000140218 - 1.560744050
75 RY*(8)C3 300 0.000077199 - 2.491452430
76 RY*(9)C3 301 0.000042299 - 1.874417386
77 RY*(10)C3 302 0.000007978 - 1.995414183
78 RY*(11)C3 303 0.000006960 - 1.188205254
79 RY*(12)C3 304 0.000001457 - 2.588286269
80 RY*(13)C3 305 0.000006062 - 2.463502587
81 RY*(14)C3 306 0.000003435 - 2.860778702
82 RY*(15)C3 307 0.000000445 - 20.725695688
83 RY*(16)C3 308 0.000002603 - 0.820814607
84 RY*(17)C3 309 0.000005731 - 2.854563923
85 RY*(18)C3 310 0.000002337 - 2.501387451
86 RY*(19)C3 311 0.000004844 - 1.797741369
87 RY*(20)C3 312 0.000005929 - 2.792170775
88 RY*(21)C3 313 0.000003803 - 1.919228144
89 RY*(22)C3 314 0.000004732 - 3.357508523
90 RY*(1)C4 315 0.005522619 - 0.959880457
91 RY*(2)C4 316 0.001705184 - 1.317119408
92 RY*(3)C4 317 0.000363182 - 0.734361973
93 RY*(4)C4 318 0.000252203 - 0.863790683
94 RY*(5)C4 319 0.000177442 - 0.998272203
95 RY*(6)C4 320 0.000079607 - 1.324057517
96 RY*(7)C4 321 0.000047897 - 1.359027751
97 RY*(8)C4 322 0.000004869 - 0.454525159
98 RY*(9)C4 323 0.000001699 - 2.908271270
99 RY*(10)C4 324 0.000002313 - 2.017747011
100 RY*(11)C4 325 0.000001221 - 0.395941502
101 RY*(12)C4 326 0.000002403 - 2.774100625
102 RY*(13)C4 327 0.000002443 - 0.967926817
103 RY*(14)C4 328 0.000001411 - 3.139108675
104 RY*(15)C4 329 0.000003528 - 2.524849169
105 RY*(16)C4 330 0.000000342 - 3.347407379
106 RY*(17)C4 331 0.000002635 - 1.657223295
107 RY*(18)C4 332 0.000000363 - 2.822722368
108 RY*(19)C4 333 0.000004008 - 1.754709738
109 RY*(20)C4 334 0.000001301 - 3.094876848
110 RY*(21)C4 335 0.000002844 - 1.732181213
111 RY*(22)C4 336 0.000000412 - 22.288628399
112 RY*(1)H5 337 0.000890199 - 0.746949319
113 RY*(2)H5 338 0.000250698 - 1.828527652
114 RY*(3)H5 339 0.000126361 - 2.198363870
115 RY*(4)H5 340 0.000057819 - 2.312047678
116 RY*(5)H5 341 0.000021671 - 2.666392862
117 RY*(1)H6 342 0.001620589 - 0.702631428
118 RY*(2)H6 343 0.000225058 - 1.834430176
119 RY*(3)H6 344 0.000104131 - 2.220181445
120 RY*(4)H6 345 0.000047575 - 2.331916389
121 RY*(5)H6 346 0.000035404 - 2.644328330
122 RY*(1)C7 347 0.006248130 - 0.883144854
123 RY*(2)C7 348 0.003817725 - 1.161088764
124 RY*(3)C7 349 0.001524505 - 1.732990122
125 RY*(4)C7 350 0.001001329 - 2.045353325
126 RY*(5)C7 351 0.000680938 - 2.270202751
127 RY*(6)C7 352 0.000457577 - 1.314229228
128 RY*(7)C7 353 0.000290750 - 1.460859479
129 RY*(8)C7 354 0.000103190 - 1.216698322
130 RY*(9)C7 355 0.000083552 - 1.925253688
131 RY*(10)C7 356 0.000027838 - 2.255981700
132 RY*(11)C7 357 0.000008442 - 0.398385432
133 RY*(12)C7 358 0.000003935 - 2.582777633
134 RY*(13)C7 359 0.000008174 - 1.370201524
135 RY*(14)C7 360 0.000002933 - 2.384993922
136 RY*(15)C7 361 0.000000287 - 19.843670028
137 RY*(16)C7 362 0.000002977 - 2.613581361
138 RY*(17)C7 363 0.000001724 - 2.845634957
139 RY*(18)C7 364 0.000002898 - 2.824325727
140 RY*(19)C7 365 0.000003752 - 2.221027715
141 RY*(20)C7 366 0.000006706 - 2.728135764
142 RY*(21)C7 367 0.000001613 - 1.880396372
143 RY*(22)C7 368 0.000001872 - 2.359126331
144 RY*(1)O8 369 0.002276018 - 0.975897011
145 RY*(2)O8 370 0.002187261 - 0.612069047
146 RY*(3)O8 371 0.000701201 - 1.110171234
147 RY*(4)O8 372 0.000204044 - 1.975495851
148 RY*(5)O8 373 0.000095163 - 1.659964615
149 RY*(6)O8 374 0.000039621 - 1.952685277
150 RY*(7)O8 375 0.000025205 - 1.580437840
151 RY*(8)O8 376 0.000005295 - 1.018832184
152 RY*(9)O8 377 0.000001974 - 4.665161661
153 RY*(10)O8 378 0.000000006 - 49.475999336
154 RY*(11)O8 379 0.000006373 - 0.994763679
155 RY*(12)O8 380 0.000001225 - 4.841655933
156 RY*(13)O8 381 0.000004924 - 4.601541829
157 RY*(14)O8 382 0.000000059 - 6.727842145
158 RY*(15)O8 383 0.000000391 - 1.802181563
159 RY*(16)O8 384 0.000000083 - 6.628492713
160 RY*(17)O8 385 0.000006281 - 1.640935008
161 RY*(18)O8 386 0.000000205 - 6.839758958
162 RY*(19)O8 387 0.000002626 - 1.557866091
163 RY*(20)O8 388 0.000000489 - 6.697614862
164 RY*(21)O8 389 0.000001127 - 1.409704774
165 RY*(22)O8 390 0.000000032 - 6.776143900
166 RY*(1)H9 391 0.001149598 - 1.171209543
167 RY*(2)H9 392 0.000766751 - 1.907844044
168 RY*(3)H9 393 0.000416431 - 1.811523418
169 RY*(4)H9 394 0.000268778 - 2.166134154
170 RY*(5)H9 395 0.000008956 - 2.597133526
171 RY*(1)H10 396 0.001119232 - 0.896464244
172 RY*(2)H10 397 0.000202990 - 1.873244586
173 RY*(3)H10 398 0.000105626 - 2.240522049
174 RY*(4)H10 399 0.000055059 - 2.320788285
175 RY*(5)H10 400 0.000027358 - 2.817892178
176 RY*(1)H11 401 0.001470627 - 0.932969408
177 RY*(2)H11 402 0.000265671 - 1.955849832
178 RY*(3)H11 403 0.000117574 - 2.071420778
179 RY*(4)H11 404 0.000056671 - 2.470460558
180 RY*(5)H11 405 0.000035031 - 2.700880478
181 RY*(1)H12 406 0.001160985 - 0.999638748
182 RY*(2)H12 407 0.000203000 - 1.941087611
183 RY*(3)H12 408 0.000115604 - 2.094773148
184 RY*(4)H12 409 0.000076741 - 2.421720515
185 RY*(5)H12 410 0.000046144 - 2.645820508
186 RY*(1)H13 411 0.001710718 - 0.792404465
187 RY*(2)H13 412 0.000153041 - 2.261857436
188 RY*(3)H13 413 0.000109308 - 2.035018135
189 RY*(4)H13 414 0.000050513 - 2.901640668
190 RY*(5)H13 415 0.000059225 - 2.132650977
191 RY*(1)H14 416 0.001800237 - 0.789925138
192 RY*(2)H14 417 0.000152125 - 2.233746755
193 RY*(3)H14 418 0.000100419 - 2.061088836
194 RY*(4)H14 419 0.000060557 - 2.302066702
195 RY*(5)H14 420 0.000052539 - 2.735953106
196 BD*(1)C1-C2 0.016174472 - 0.420305602
197 BD*(1)C1-C7 0.016106077 - 0.652787781
198 BD*(2)C1-C7 0.135673402 - 0.039997472
199 BD*(1)C1-H11 0.018765168 - 0.420417679
200 BD*(1)C2-C3 0.023537670 - 0.423090648
201 BD*(1)C2-H13 0.016886257 - 0.382543402
202 BD*(1)C2-H14 0.020836441 - 0.386690841
203 BD*(1)C3-C4 0.008638142 - 0.658058672
204 BD*(2)C3-C4 0.030470121 - 0.046140192
205 BD*(1)C3-H12 0.021224883 - 0.437935456
206 BD*(1)C4-H5 0.008468337 - 0.434865046
207 BD*(1)C4-H6 0.012342432 - 0.428556717
208 BD*(1)C7-O8 0.017491608 - 0.345910247
209 BD*(1)C7-H10 0.024494086 - 0.403206657
210 BD*(1)O8-H9 0.009446377 - 0.391683498

Quote

WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C.