WebMO Job Summary

317218: C5H8O Isomer 3 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 -270.630386924 Hartree
Dipole Moment 3.3106 Debye
Server class (318627)
CPU time 196.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 13.9888841 0.46661894676
b 1.3728790 0.04579431415
c 1.3376881 0.04462047207

Partial Charges

Atom Symbol Charge
1 C 0.140320  
2 C -0.283379  
3 C 0.128393  
4 O -0.338859  
5 C 0.041919  
6 C -0.549515  
7 H 0.127448  
8 H 0.115172  
9 H 0.127615  
10 H 0.076625  
11 H 0.084318  
12 H 0.087140  
13 H 0.131779  
14 H 0.111024  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.13115
2 - 2 - -10.26712
3 - 2 - -10.1907
4 - 2 - -10.18712
5 - 2 - -10.18534
6 - 2 - -10.17686
7 - 2 - -1.06129
8 - 2 - -0.82568
9 - 2 - -0.76386
10 - 2 - -0.67948
11 - 2 - -0.59085
12 - 2 - -0.56677
13 - 2 - -0.49407
14 - 2 - -0.47294
15 - 2 - -0.45228
16 - 2 - -0.44293
17 - 2 - -0.42514
18 - 2 - -0.40846
19 - 2 - -0.38617
20 - 2 - -0.3791
21 - 2 - -0.35819
22 - 2 - -0.28247
23 - 2 - -0.25618
24 - 0 - -0.04729
25 - 0 - 0.00199
26 - 0 - 0.00524
27 - 0 - 0.01641
28 - 0 - 0.02261
29 - 0 - 0.02787
30 - 0 - 0.04479
31 - 0 - 0.05622
32 - 0 - 0.05687
33 - 0 - 0.06232
34 - 0 - 0.06633
35 - 0 - 0.08064
36 - 0 - 0.08976
37 - 0 - 0.09762
38 - 0 - 0.10073
39 - 0 - 0.11175
40 - 0 - 0.1325
41 - 0 - 0.13913
42 - 0 - 0.15355
43 - 0 - 0.15567
44 - 0 - 0.16681
45 - 0 - 0.17606
46 - 0 - 0.18846
47 - 0 - 0.19309
48 - 0 - 0.19963
49 - 0 - 0.20641
50 - 0 - 0.21187
51 - 0 - 0.2165
52 - 0 - 0.2373
53 - 0 - 0.24168
54 - 0 - 0.24703
55 - 0 - 0.26831
56 - 0 - 0.28496
57 - 0 - 0.29454
58 - 0 - 0.31013
59 - 0 - 0.31724
60 - 0 - 0.33192
61 - 0 - 0.38875
62 - 0 - 0.40708
63 - 0 - 0.41123
64 - 0 - 0.4144
65 - 0 - 0.43004
66 - 0 - 0.46855
67 - 0 - 0.46924
68 - 0 - 0.49032
69 - 0 - 0.51297
70 - 0 - 0.52019
71 - 0 - 0.52895
72 - 0 - 0.55466
73 - 0 - 0.57341
74 - 0 - 0.58711
75 - 0 - 0.58941
76 - 0 - 0.59753
77 - 0 - 0.60276
78 - 0 - 0.62118
79 - 0 - 0.64268
80 - 0 - 0.65407
81 - 0 - 0.65595
82 - 0 - 0.67972
83 - 0 - 0.6983
84 - 0 - 0.70481
85 - 0 - 0.70893
86 - 0 - 0.73398
87 - 0 - 0.7458
88 - 0 - 0.76392
89 - 0 - 0.77597
90 - 0 - 0.79499
91 - 0 - 0.82468
92 - 0 - 0.83694
93 - 0 - 0.84468
94 - 0 - 0.90281
95 - 0 - 0.92092
96 - 0 - 0.94207
97 - 0 - 0.99927
98 - 0 - 1.03753
99 - 0 - 1.06688
100 - 0 - 1.07898
101 - 0 - 1.09476
102 - 0 - 1.10931
103 - 0 - 1.12474
104 - 0 - 1.14263
105 - 0 - 1.15228
106 - 0 - 1.18132
107 - 0 - 1.19573
108 - 0 - 1.23969
109 - 0 - 1.28044
110 - 0 - 1.28269
111 - 0 - 1.31184
112 - 0 - 1.34844
113 - 0 - 1.37239
114 - 0 - 1.41616
115 - 0 - 1.44833
116 - 0 - 1.45775
117 - 0 - 1.47448
118 - 0 - 1.50277
119 - 0 - 1.55339
120 - 0 - 1.55687
121 - 0 - 1.60735
122 - 0 - 1.66429
123 - 0 - 1.68813
124 - 0 - 1.7125
125 - 0 - 1.78482
126 - 0 - 1.79947
127 - 0 - 1.84818
128 - 0 - 1.89343
129 - 0 - 1.91819
130 - 0 - 1.9798
131 - 0 - 2.03505
132 - 0 - 2.04692
133 - 0 - 2.08889
134 - 0 - 2.15064
135 - 0 - 2.19029
136 - 0 - 2.19385
137 - 0 - 2.24856
138 - 0 - 2.26796
139 - 0 - 2.30068
140 - 0 - 2.3161
141 - 0 - 2.33312
142 - 0 - 2.34857
143 - 0 - 2.36493
144 - 0 - 2.4712
145 - 0 - 2.48319
146 - 0 - 2.5053
147 - 0 - 2.54142
148 - 0 - 2.58847
149 - 0 - 2.62951
150 - 0 - 2.663
151 - 0 - 2.70738
152 - 0 - 2.74193
153 - 0 - 2.78204
154 - 0 - 2.79782
155 - 0 - 2.80574
156 - 0 - 2.83964
157 - 0 - 2.88417
158 - 0 - 2.91789
159 - 0 - 2.98263
160 - 0 - 2.99951
161 - 0 - 3.128
162 - 0 - 3.16736
163 - 0 - 3.18954
164 - 0 - 3.19944
165 - 0 - 3.21078
166 - 0 - 3.26399
167 - 0 - 3.28354
168 - 0 - 3.31485
169 - 0 - 3.3246
170 - 0 - 3.34445
171 - 0 - 3.35089
172 - 0 - 3.3918
173 - 0 - 3.44101
174 - 0 - 3.45139
175 - 0 - 3.46191
176 - 0 - 3.49606
177 - 0 - 3.53803
178 - 0 - 3.54909
179 - 0 - 3.55129
180 - 0 - 3.6208
181 - 0 - 3.64401
182 - 0 - 3.66457
183 - 0 - 3.72127
184 - 0 - 3.74249
185 - 0 - 3.79746
186 - 0 - 3.82671
187 - 0 - 3.86544
188 - 0 - 3.94801
189 - 0 - 4.0013
190 - 0 - 4.20145
191 - 0 - 4.2558
192 - 0 - 4.30347
193 - 0 - 4.37805
194 - 0 - 4.39617
195 - 0 - 4.47054
196 - 0 - 4.91021
197 - 0 - 5.05221
198 - 0 - 5.18231
199 - 0 - 5.97203
200 - 0 - 6.79086
201 - 0 - 6.83202
202 - 0 - 7.01531
203 - 0 - 7.18725
204 - 0 - 7.2085
205 - 0 - 23.72241
206 - 0 - 23.93717
207 - 0 - 23.98778
208 - 0 - 24.03058
209 - 0 - 24.20679
210 - 0 - 49.9493
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.20013  
2 C -0.50654  
3 C 0.46285  
4 O -0.53476  
5 C -0.16395  
6 C -0.60225  
7 H 0.20992  
8 H 0.20338  
9 H 0.20951  
10 H 0.18427  
11 H 0.19402  
12 H 0.10042  
13 H 0.22477  
14 H 0.21849  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999001122 - -10.040965763
2 C1 Val(2S) 0.959994557 - -0.189357959
3 C1 Ryd(3S) 0.002669360 - 0.783084446
4 C1 Ryd(4S) 0.000383385 - 1.030843990
5 C1 Ryd(5S) 0.000004173 - 22.348836380
6 C1 Val(2p) 1.036414290 - -0.067835906
7 C1 Ryd(4p) 0.004103266 - 0.720131949
8 C1 Ryd(3p) 0.000451458 - 0.549675839
9 C1 Ryd(5p) 0.000136959 - 3.398437606
10 C1 Val(2p) 1.080091501 - -0.090237440
11 C1 Ryd(4p) 0.003568377 - 0.701431898
12 C1 Ryd(3p) 0.000299132 - 0.369763583
13 C1 Ryd(5p) 0.000062461 - 3.032529975
14 C1 Val(2p) 1.104726526 - -0.089670962
15 C1 Ryd(4p) 0.003042547 - 0.686086410
16 C1 Ryd(3p) 0.000348945 - 0.379464478
17 C1 Ryd(5p) 0.000106201 - 3.150268469
18 C1 Ryd(3d) 0.000626315 - 1.849422737
19 C1 Ryd(4d) 0.000166420 - 3.006207872
20 C1 Ryd(3d) 0.000834781 - 2.025952173
21 C1 Ryd(4d) 0.000195971 - 3.120492189
22 C1 Ryd(3d) 0.000902277 - 1.847095624
23 C1 Ryd(4d) 0.000366866 - 2.982370711
24 C1 Ryd(3d) 0.000666611 - 1.999076227
25 C1 Ryd(4d) 0.000295977 - 3.123139395
26 C1 Ryd(3d) 0.000405502 - 1.720098043
27 C1 Ryd(4d) 0.000266159 - 2.823764150
28 C2 Cor(1S) 1.999221066 - -10.051484551
29 C2 Val(2S) 1.059836906 - -0.258352629
30 C2 Ryd(3S) 0.002359391 - 0.849835570
31 C2 Ryd(4S) 0.000280626 - 0.916164100
32 C2 Ryd(5S) 0.000002902 - 23.221287295
33 C2 Val(2p) 1.093388485 - -0.108468187
34 C2 Ryd(4p) 0.003680223 - 0.717570819
35 C2 Ryd(3p) 0.000334185 - 0.423685779
36 C2 Ryd(5p) 0.000089775 - 3.118382099
37 C2 Val(2p) 1.136462001 - -0.121240680
38 C2 Ryd(4p) 0.000991724 - 0.607952148
39 C2 Ryd(3p) 0.000249831 - 0.315068771
40 C2 Ryd(5p) 0.000135068 - 3.095481079
41 C2 Val(2p) 1.199251032 - -0.114009361
42 C2 Ryd(4p) 0.004241703 - 0.787124954
43 C2 Ryd(3p) 0.000137016 - 0.305733723
44 C2 Ryd(5p) 0.000096648 - 3.125202140
45 C2 Ryd(3d) 0.001439891 - 1.778075285
46 C2 Ryd(4d) 0.000073830 - 3.279246478
47 C2 Ryd(3d) 0.000950757 - 1.627986603
48 C2 Ryd(4d) 0.000175200 - 2.993897218
49 C2 Ryd(3d) 0.001169062 - 1.708321832
50 C2 Ryd(4d) 0.000177908 - 3.204371306
51 C2 Ryd(3d) 0.000377999 - 1.589630183
52 C2 Ryd(4d) 0.000333950 - 2.998541889
53 C2 Ryd(3d) 0.000948268 - 1.628310206
54 C2 Ryd(4d) 0.000131788 - 2.996507786
55 C3 Cor(1S) 1.999488498 - -10.147638838
56 C3 Val(2S) 0.938580211 - -0.219593553
57 C3 Ryd(3S) 0.010446256 - 0.692254257
58 C3 Ryd(4S) 0.000194760 - 2.013595589
59 C3 Ryd(5S) 0.000024301 - 21.411878270
60 C3 Val(2p) 0.786460387 - -0.042879238
61 C3 Ryd(4p) 0.011296859 - 1.025723807
62 C3 Ryd(3p) 0.000790569 - 0.466241684
63 C3 Ryd(5p) 0.000097282 - 2.522466950
64 C3 Val(2p) 0.819655575 - -0.098778286
65 C3 Ryd(4p) 0.002680461 - 0.907491052
66 C3 Ryd(3p) 0.000593092 - 0.297942380
67 C3 Ryd(5p) 0.000163680 - 2.382922091
68 C3 Val(2p) 0.958467809 - -0.082360368
69 C3 Ryd(4p) 0.002395797 - 1.088121181
70 C3 Ryd(3p) 0.000482752 - 0.436335870
71 C3 Ryd(5p) 0.000139849 - 2.420526592
72 C3 Ryd(4d) 0.001108649 - 3.007963477
73 C3 Ryd(3d) 0.000043590 - 2.532102885
74 C3 Ryd(4d) 0.001216132 - 3.152803587
75 C3 Ryd(3d) 0.000048365 - 2.630558735
76 C3 Ryd(4d) 0.000624355 - 2.844411834
77 C3 Ryd(3d) 0.000075920 - 2.524335454
78 C3 Ryd(4d) 0.000908870 - 2.960689037
79 C3 Ryd(3d) 0.000075283 - 2.395447045
80 C3 Ryd(4d) 0.001069880 - 2.930259628
81 C3 Ryd(3d) 0.000025447 - 2.423352069
82 O4 Cor(1S) 1.999750605 - -18.866957754
83 O4 Val(2S) 1.701461238 - -0.908645547
84 O4 Ryd(3S) 0.002619221 - 1.043361113
85 O4 Ryd(4S) 0.000269789 - 1.366508686
86 O4 Ryd(5S) 0.000000251 - 49.503381391
87 O4 Val(2p) 1.549650044 - -0.305565219
88 O4 Ryd(3p) 0.001168703 - 0.644042914
89 O4 Ryd(4p) 0.000116072 - 0.971008802
90 O4 Ryd(5p) 0.000077697 - 5.440608843
91 O4 Val(2p) 1.549864737 - -0.271463290
92 O4 Ryd(3p) 0.002749360 - 0.555766229
93 O4 Ryd(4p) 0.000018250 - 0.930700149
94 O4 Ryd(5p) 0.000017235 - 5.045254394
95 O4 Val(2p) 1.703772175 - -0.282404143
96 O4 Ryd(3p) 0.003534017 - 0.579861713
97 O4 Ryd(4p) 0.000077816 - 0.895858066
98 O4 Ryd(5p) 0.000021890 - 5.135104266
99 O4 Ryd(3d) 0.004466873 - 1.707643303
100 O4 Ryd(4d) 0.000051502 - 6.887113401
101 O4 Ryd(3d) 0.005687725 - 1.883461605
102 O4 Ryd(4d) 0.000047825 - 6.949591102
103 O4 Ryd(3d) 0.001538734 - 1.574828589
104 O4 Ryd(4d) 0.000003507 - 6.772169988
105 O4 Ryd(3d) 0.004855118 - 1.759108266
106 O4 Ryd(4d) 0.000010010 - 6.887071454
107 O4 Ryd(3d) 0.002885465 - 1.645183149
108 O4 Ryd(4d) 0.000045647 - 6.830420857
109 C5 Cor(1S) 1.999051182 - -10.041556901
110 C5 Val(2S) 0.964577783 - -0.191601641
111 C5 Ryd(3S) 0.002412833 - 0.795367876
112 C5 Ryd(4S) 0.000317471 - 0.852782778
113 C5 Ryd(5S) 0.000004619 - 22.351860923
114 C5 Val(2p) 1.052072325 - -0.066379735
115 C5 Ryd(4p) 0.004216797 - 0.712855069
116 C5 Ryd(3p) 0.000446450 - 0.573185022
117 C5 Ryd(5p) 0.000153715 - 3.280307455
118 C5 Val(2p) 1.052771882 - -0.087640023
119 C5 Ryd(4p) 0.002897280 - 0.685418020
120 C5 Ryd(3p) 0.000316284 - 0.452538873
121 C5 Ryd(5p) 0.000083126 - 2.944553157
122 C5 Val(2p) 1.076688846 - -0.085318336
123 C5 Ryd(4p) 0.002969802 - 0.661821333
124 C5 Ryd(3p) 0.000253483 - 0.418208394
125 C5 Ryd(5p) 0.000095206 - 3.056060377
126 C5 Ryd(3d) 0.000746309 - 2.005631403
127 C5 Ryd(4d) 0.000106537 - 2.857906093
128 C5 Ryd(3d) 0.000852730 - 2.146442976
129 C5 Ryd(4d) 0.000173554 - 2.931490356
130 C5 Ryd(3d) 0.000809986 - 1.983431204
131 C5 Ryd(4d) 0.000393771 - 2.823909462
132 C5 Ryd(3d) 0.000631329 - 2.121159022
133 C5 Ryd(4d) 0.000360890 - 2.944919578
134 C5 Ryd(3d) 0.000362488 - 1.865009084
135 C5 Ryd(4d) 0.000185593 - 2.680576746
136 C6 Cor(1S) 1.999337783 - -10.034822897
137 C6 Val(2S) 1.087399692 - -0.261002294
138 C6 Ryd(3S) 0.001707785 - 0.709727962
139 C6 Ryd(4S) 0.000118454 - 0.772372357
140 C6 Ryd(5S) 0.000001098 - 23.132151264
141 C6 Val(2p) 1.118002399 - -0.102000005
142 C6 Ryd(4p) 0.001984271 - 0.505903055
143 C6 Ryd(3p) 0.000216592 - 0.420054758
144 C6 Ryd(5p) 0.000067262 - 2.976284332
145 C6 Val(2p) 1.179416455 - -0.104357233
146 C6 Ryd(4p) 0.001144650 - 0.519091875
147 C6 Ryd(3p) 0.000081807 - 0.423682596
148 C6 Ryd(5p) 0.000075568 - 3.013125204
149 C6 Val(2p) 1.205634182 - -0.104891560
150 C6 Ryd(4p) 0.001843360 - 0.536277313
151 C6 Ryd(3p) 0.000034001 - 0.418957599
152 C6 Ryd(5p) 0.000057180 - 3.021819595
153 C6 Ryd(3d) 0.001528502 - 1.967752340
154 C6 Ryd(4d) 0.000044528 - 2.961164283
155 C6 Ryd(3d) 0.000514370 - 1.724046062
156 C6 Ryd(4d) 0.000053777 - 2.709552571
157 C6 Ryd(3d) 0.001308843 - 1.949074752
158 C6 Ryd(4d) 0.000086627 - 2.958619922
159 C6 Ryd(3d) 0.000423908 - 1.761469191
160 C6 Ryd(4d) 0.000107051 - 2.757944718
161 C6 Ryd(3d) 0.001023854 - 1.806651643
162 C6 Ryd(4d) 0.000036126 - 2.806059095
163 H7 Val(1S) 0.788638312 - 0.020735938
164 H7 Ryd(2S) 0.000892384 - 0.572571549
165 H7 Ryd(3S) 0.000089106 - 2.200569923
166 H7 Ryd(2p) 0.000127215 - 2.080354554
167 H7 Ryd(2p) 0.000137626 - 2.142874345
168 H7 Ryd(2p) 0.000190730 - 2.518369102
169 H8 Val(1S) 0.794834069 - 0.023750850
170 H8 Ryd(2S) 0.001210292 - 0.714783647
171 H8 Ryd(3S) 0.000079217 - 2.044611986
172 H8 Ryd(2p) 0.000123898 - 2.085027317
173 H8 Ryd(2p) 0.000180251 - 2.325928507
174 H8 Ryd(2p) 0.000195063 - 2.404700677
175 H9 Val(1S) 0.789028273 - 0.020844746
176 H9 Ryd(2S) 0.000912124 - 0.577905693
177 H9 Ryd(3S) 0.000088766 - 2.196645222
178 H9 Ryd(2p) 0.000200235 - 2.442590114
179 H9 Ryd(2p) 0.000154639 - 2.327248591
180 H9 Ryd(2p) 0.000106399 - 1.974469564
181 H10 Val(1S) 0.813696079 - 0.028256355
182 H10 Ryd(2S) 0.001197600 - 0.952436948
183 H10 Ryd(3S) 0.000105923 - 1.946098232
184 H10 Ryd(2p) 0.000097236 - 2.378191906
185 H10 Ryd(2p) 0.000324950 - 2.375394384
186 H10 Ryd(2p) 0.000303720 - 2.428557915
187 H11 Val(1S) 0.803978455 - 0.036325956
188 H11 Ryd(2S) 0.001149543 - 1.016614452
189 H11 Ryd(3S) 0.000126759 - 1.880192063
190 H11 Ryd(2p) 0.000089371 - 2.389222197
191 H11 Ryd(2p) 0.000326640 - 2.380061746
192 H11 Ryd(2p) 0.000307733 - 2.456732152
193 H12 Val(1S) 0.894946832 - -0.033912561
194 H12 Ryd(2S) 0.003547661 - 0.415939456
195 H12 Ryd(3S) 0.000150967 - 2.210795930
196 H12 Ryd(2p) 0.000123077 - 2.084211733
197 H12 Ryd(2p) 0.000237150 - 1.954112906
198 H12 Ryd(2p) 0.000573988 - 2.540984627
199 H13 Val(1S) 0.772583201 - 0.024725947
200 H13 Ryd(2S) 0.001976579 - 0.880120100
201 H13 Ryd(3S) 0.000097231 - 1.986967956
202 H13 Ryd(2p) 0.000178735 - 2.244130879
203 H13 Ryd(2p) 0.000151147 - 2.220070381
204 H13 Ryd(2p) 0.000246005 - 2.604426565
205 H14 Val(1S) 0.779179794 - 0.006259557
206 H14 Ryd(2S) 0.001638170 - 0.826131417
207 H14 Ryd(3S) 0.000089636 - 2.026215996
208 H14 Ryd(2p) 0.000149283 - 2.165874668
209 H14 Ryd(2p) 0.000262406 - 2.508604992
210 H14 Ryd(2p) 0.000188618 - 2.333547254

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(32.32%)p2.09(67.60%)d0.00(0.07%) 0.963194441 - -0.108761540
2 BD(1)C2(C1) 2s(29.37%)p2.40(70.54%)d0.00(0.09%) 1.020522307 - -0.125500878
3 BD(1)C1(C5) 1s(39.96%)p1.50(59.93%)d0.00(0.11%) 1.000504535 - -0.050498614
4 BD(1)C5(C1) 5s(39.80%)p1.51(60.09%)d0.00(0.11%) 0.998125746 - -0.047871851
5 BD(2)C1(C5) 1s(0.13%)p99.99(99.82%)d0.40(0.05%) 1.034610410 - -0.122899814
6 BD(2)C5(C1) 5s(0.08%)p99.99(99.86%)d0.84(0.06%) 0.979648605 - -0.118223904
7 BD(1)C1(H11) 1s(27.62%)p2.62(72.32%)d0.00(0.06%) 1.190162074 - -0.135490887
8 BD(1)H11(C1) 11s(99.95%)p0.00(0.05%) 0.804367687 - 0.039690175
9 BD(1)C2(C3) 2s(25.55%)p2.91(74.33%)d0.00(0.12%) 1.062227536 - -0.146165021
10 BD(1)C3(C2) 3s(37.36%)p1.68(62.60%)d0.00(0.04%) 0.977166147 - -0.127204032
11 BD(1)C2(H13) 2s(23.15%)p3.32(76.79%)d0.00(0.06%) 1.216888790 - -0.157194502
12 BD(1)H13(C2) 13s(99.97%)p0.00(0.03%) 0.772853325 - 0.027690621
13 BD(1)C2(H14) 2s(22.01%)p3.54(77.91%)d0.00(0.08%) 1.196193525 - -0.157561463
14 BD(1)H14(C2) 14s(99.97%)p0.00(0.03%) 0.779448556 - 0.008497568
15 BD(1)C3(O4) 3s(32.55%)p2.07(67.32%)d0.00(0.13%) 0.687899304 - 0.030170947
16 BD(1)O4(C3) 4s(42.12%)p1.36(57.35%)d0.01(0.53%) 1.316306682 - -0.512124107
17 BD(2)C3(O4) 3s(0.08%)p99.99(99.78%)d1.79(0.14%) 0.689745305 - -0.130941231
18 BD(2)O4(C3) 4s(0.10%)p99.99(99.51%)d3.85(0.39%) 1.346391968 - -0.265050249
19 BD(1)C3(H12) 3s(30.44%)p2.28(69.49%)d0.00(0.07%) 1.162258178 - -0.174532461
20 BD(1)H12(C3) 12s(99.93%)p0.00(0.07%) 0.895485995 - -0.027413714
21 BD(1)C5(C6) 5s(33.21%)p2.01(66.71%)d0.00(0.08%) 0.995562268 - -0.113214703
22 BD(1)C6(C5) 6s(30.58%)p2.27(69.32%)d0.00(0.10%) 1.000272351 - -0.114582365
23 BD(1)C5(H10) 5s(26.97%)p2.71(72.97%)d0.00(0.06%) 1.180175044 - -0.132218253
24 BD(1)H10(C5) 10s(99.95%)p0.00(0.05%) 0.814092510 - 0.031555220
25 BD(1)C6(H7) 6s(22.84%)p3.37(77.06%)d0.00(0.10%) 1.198096601 - -0.147480378
26 BD(1)H7(C6) 7s(99.98%)p0.00(0.02%) 0.788835401 - 0.022399039
27 BD(1)C6(H8) 6s(23.80%)p3.20(76.12%)d0.00(0.08%) 1.200349836 - -0.147644795
28 BD(1)H8(C6) 8s(99.97%)p0.00(0.03%) 0.795048278 - 0.025709852
29 BD(1)C6(H9) 6s(22.86%)p3.37(77.04%)d0.00(0.10%) 1.198355512 - -0.147512930
30 BD(1)H9(C6) 9s(99.98%)p0.00(0.02%) 0.789226099 - 0.022543667
31 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999001393 - -10.041044242
32 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999218910 - -10.051434763
33 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999488843 - -10.147494360
34 CR(1)O4 s(100.00%)p0.00(0.00%) 1.999749107 - -18.868202061
35 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999055893 - -10.041815148
36 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999334941 - -10.034718992
37 LP(1)O4 s(57.80%)p0.73(42.11%)d0.00(0.09%) 1.984129908 - -0.708237096
38 LP(2)O4 s(0.02%)p99.99(99.71%)d17.24(0.28%) 1.880410262 - -0.280130557
39 RY*(1)C1 s(8.67%)p9.30(80.57%)d1.24(10.76%) 0.005990160 - 1.029606797
40 RY*(2)C1 s(7.91%)p10.78(85.25%)d0.87(6.85%) 0.002733937 - 0.731020222
41 RY*(3)C1 s(17.49%)p4.52(79.14%)d0.19(3.37%) 0.001852518 - 1.071311088
42 RY*(4)C1 s(28.73%)p1.30(37.25%)d1.18(34.02%) 0.000582487 - 1.551431718
43 RY*(5)C1 s(48.91%)p0.60(29.22%)d0.45(21.87%) 0.000554140 - 1.645064574
44 RY*(6)C1 s(9.43%)p3.44(32.47%)d6.16(58.10%) 0.000346217 - 1.154392373
45 RY*(7)C1 s(10.98%)p3.78(41.55%)d4.32(47.47%) 0.000181399 - 1.927781177
46 RY*(8)C1 s(8.39%)p4.51(37.85%)d6.41(53.76%) 0.000140410 - 1.360200739
47 RY*(9)C1 s(7.08%)p3.63(25.71%)d9.50(67.21%) 0.000121039 - 2.090242051
48 RY*(10)C1 s(7.50%)p4.35(32.63%)d7.98(59.87%) 0.000043302 - 2.174975837
49 RY*(11)C1 s(14.20%)p3.26(46.28%)d2.78(39.52%) 0.000035308 - 1.304670346
50 RY*(12)C1 s(6.92%)p2.46(17.01%)d10.99(76.07%) 0.000041981 - 1.406455635
51 RY*(13)C1 s(1.03%)p51.75(53.08%)d44.76(45.90%) 0.000020827 - 2.403185818
52 RY*(14)C1 s(2.23%)p18.05(40.27%)d25.78(57.50%) 0.000000291 - 2.878229133
53 RY*(15)C1 s(1.05%)p40.15(42.00%)d54.45(56.96%) 0.000001837 - 1.293790012
54 RY*(16)C1 s(7.66%)p6.63(50.74%)d5.43(41.60%) 0.000004748 - 2.666425503
55 RY*(17)C1 s(0.26%)p99.99(69.32%)d99.99(30.42%) 0.000001131 - 2.254519530
56 RY*(18)C1 s(8.61%)p0.63(5.42%)d9.98(85.97%) 0.000002861 - 2.755221370
57 RY*(19)C1 s(0.87%)p34.19(29.83%)d79.43(69.30%) 0.000001488 - 2.113047646
58 RY*(20)C1 s(3.26%)p18.68(60.90%)d10.99(35.84%) 0.000001768 - 2.676111678
59 RY*(21)C1 s(97.13%)p0.01(1.37%)d0.02(1.50%) 0.000000326 - 21.948505858
60 RY*(22)C1 s(1.68%)p1.48(2.47%)d57.20(95.85%) 0.000000113 - 3.192612106
61 RY*(1)C2 s(0.34%)p99.99(97.77%)d5.63(1.89%) 0.006850760 - 0.900584994
62 RY*(2)C2 s(60.54%)p0.19(11.61%)d0.46(27.86%) 0.001610770 - 1.159746839
63 RY*(3)C2 s(10.48%)p2.96(31.04%)d5.58(58.48%) 0.000843760 - 1.191579671
64 RY*(4)C2 s(16.41%)p3.64(59.74%)d1.45(23.85%) 0.000574204 - 1.571981338
65 RY*(5)C2 s(24.47%)p1.31(31.94%)d1.78(43.59%) 0.000485624 - 1.607844450
66 RY*(6)C2 s(2.65%)p20.64(54.71%)d16.08(42.64%) 0.000356418 - 1.300811361
67 RY*(7)C2 s(20.23%)p2.34(47.32%)d1.60(32.45%) 0.000213367 - 1.612267729
68 RY*(8)C2 s(14.14%)p3.02(42.76%)d3.05(43.10%) 0.000201768 - 1.466663112
69 RY*(9)C2 s(0.57%)p98.95(56.87%)d74.04(42.55%) 0.000177780 - 1.091939372
70 RY*(10)C2 s(0.78%)p79.58(62.47%)d46.81(36.75%) 0.000115372 - 1.611933779
71 RY*(11)C2 s(2.73%)p29.88(81.70%)d5.69(15.56%) 0.000006554 - 0.577942558
72 RY*(12)C2 s(1.12%)p55.20(61.91%)d32.97(36.97%) 0.000003487 - 2.716397874
73 RY*(13)C2 s(2.11%)p43.40(91.61%)d2.97(6.28%) 0.000008781 - 0.749277305
74 RY*(14)C2 s(1.78%)p2.34(4.16%)d52.91(94.07%) 0.000005712 - 3.345018295
75 RY*(15)C2 s(1.04%)p79.36(82.23%)d16.15(16.74%) 0.000003789 - 2.478737461
76 RY*(16)C2 s(2.98%)p11.06(32.92%)d21.53(64.10%) 0.000005243 - 2.442870797
77 RY*(17)C2 s(99.32%)p0.01(0.50%)d0.00(0.18%) 0.000000195 - 22.920027939
78 RY*(18)C2 s(0.37%)p20.71(7.56%)d99.99(92.07%) 0.000001841 - 3.318545020
79 RY*(19)C2 s(25.15%)p1.18(29.57%)d1.80(45.28%) 0.000009187 - 1.809846123
80 RY*(20)C2 s(9.85%)p0.48(4.68%)d8.67(85.46%) 0.000005818 - 2.773634348
81 RY*(21)C2 s(2.08%)p1.23(2.56%)d45.76(95.36%) 0.000003966 - 1.722003189
82 RY*(22)C2 s(0.78%)p6.15(4.79%)d99.99(94.43%) 0.000001772 - 2.903024926
83 RY*(1)C3 s(27.12%)p2.69(72.81%)d0.00(0.07%) 0.012318889 - 0.935725557
84 RY*(2)C3 s(30.92%)p0.88(27.24%)d1.35(41.84%) 0.004501450 - 1.666491948
85 RY*(3)C3 s(4.03%)p14.57(58.65%)d9.27(37.32%) 0.001599928 - 1.393686195
86 RY*(4)C3 s(1.18%)p58.72(69.02%)d25.35(29.80%) 0.001144224 - 1.316360406
87 RY*(5)C3 s(35.38%)p1.51(53.43%)d0.32(11.20%) 0.000525545 - 1.224495344
88 RY*(6)C3 s(6.26%)p10.60(66.41%)d4.36(27.33%) 0.000237376 - 2.044178665
89 RY*(7)C3 s(23.03%)p1.48(33.97%)d1.87(43.00%) 0.000136793 - 1.714962719
90 RY*(8)C3 s(6.45%)p7.65(49.34%)d6.86(44.22%) 0.000080596 - 2.040195708
91 RY*(9)C3 s(11.05%)p3.84(42.38%)d4.22(46.57%) 0.000019997 - 4.435495737
92 RY*(10)C3 s(3.38%)p23.79(80.35%)d4.82(16.27%) 0.000005355 - 2.460921425
93 RY*(11)C3 s(29.39%)p1.97(57.93%)d0.43(12.68%) 0.000003640 - 2.022421030
94 RY*(12)C3 s(1.15%)p83.85(96.17%)d2.34(2.69%) 0.000001153 - 2.365324113
95 RY*(13)C3 s(88.89%)p0.02(1.85%)d0.10(9.26%) 0.000000923 - 17.340176847
96 RY*(14)C3 s(4.73%)p2.37(11.21%)d17.77(84.05%) 0.000001609 - 2.523365949
97 RY*(15)C3 s(2.13%)p18.16(38.63%)d27.86(59.25%) 0.000005602 - 2.263412989
98 RY*(16)C3 s(2.78%)p1.13(3.14%)d33.82(94.08%) 0.000003326 - 2.823644369
99 RY*(17)C3 s(14.80%)p2.08(30.85%)d3.67(54.35%) 0.000002604 - 1.860630162
100 RY*(18)C3 s(0.95%)p2.63(2.51%)d99.99(96.54%) 0.000002066 - 3.252420758
101 RY*(19)C3 s(1.40%)p63.77(89.50%)d6.48(9.10%) 0.000003372 - 1.822261259
102 RY*(20)C3 s(0.38%)p3.49(1.32%)d99.99(98.30%) 0.000000703 - 2.628170278
103 RY*(21)C3 s(3.64%)p3.48(12.67%)d23.01(83.69%) 0.000000222 - 2.433421425
104 RY*(22)C3 s(0.54%)p2.65(1.44%)d99.99(98.02%) 0.000001481 - 2.458411443
105 RY*(1)O4 s(3.70%)p25.39(93.91%)d0.65(2.39%) 0.005974271 - 0.794499471
106 RY*(2)O4 s(80.29%)p0.17(13.39%)d0.08(6.32%) 0.001038117 - 0.903976941
107 RY*(3)O4 s(2.11%)p40.87(86.27%)d5.50(11.62%) 0.000350738 - 0.820386363
108 RY*(4)O4 s(17.39%)p3.97(68.97%)d0.78(13.64%) 0.000184270 - 1.290724437
109 RY*(5)O4 s(0.39%)p98.28(37.95%)d99.99(61.66%) 0.000094900 - 2.288867677
110 RY*(6)O4 s(8.74%)p2.87(25.04%)d7.58(66.22%) 0.000097808 - 1.867046249
111 RY*(7)O4 s(99.88%)p0.00(0.07%)d0.00(0.05%) 0.000000004 - 49.434251041
112 RY*(8)O4 s(0.77%)p99.99(95.80%)d4.45(3.43%) 0.000004699 - 1.031596891
113 RY*(9)O4 s(0.08%)p99.99(99.18%)d8.83(0.73%) 0.000000286 - 4.987211810
114 RY*(10)O4 s(65.09%)p0.19(12.09%)d0.35(22.82%) 0.000003132 - 1.298241623
115 RY*(11)O4 s(7.22%)p12.54(90.48%)d0.32(2.30%) 0.000001552 - 0.817812122
116 RY*(12)O4 s(0.09%)p99.99(96.22%)d39.65(3.68%) 0.000000498 - 4.901076339
117 RY*(13)O4 s(7.17%)p10.15(72.74%)d2.80(20.09%) 0.000006357 - 1.363622074
118 RY*(14)O4 s(0.13%)p13.72(1.77%)d99.99(98.10%) 0.000000373 - 6.746656002
119 RY*(15)O4 s(2.00%)p40.65(81.34%)d8.33(16.66%) 0.000003025 - 4.562804290
120 RY*(16)O4 s(0.33%)p4.11(1.35%)d99.99(98.32%) 0.000000098 - 6.817493154
121 RY*(17)O4 s(2.80%)p1.27(3.56%)d33.50(93.64%) 0.000007052 - 1.629275538
122 RY*(18)O4 s(0.08%)p7.14(0.60%)d99.99(99.32%) 0.000000791 - 6.730892640
123 RY*(19)O4 s(0.46%)p20.52(9.41%)d99.99(90.13%) 0.000003049 - 1.599643166
124 RY*(20)O4 s(0.18%)p4.83(0.87%)d99.99(98.95%) 0.000000032 - 6.812147610
125 RY*(21)O4 s(0.82%)p10.57(8.71%)d99.99(90.47%) 0.000002194 - 1.600212294
126 RY*(22)O4 s(0.24%)p6.76(1.59%)d99.99(98.17%) 0.000000330 - 6.708318662
127 RY*(1)C5 s(6.62%)p12.60(83.42%)d1.50(9.95%) 0.005999536 - 1.063267410
128 RY*(2)C5 s(8.38%)p10.54(88.33%)d0.39(3.29%) 0.002042641 - 1.039798130
129 RY*(3)C5 s(0.75%)p99.99(85.56%)d18.38(13.69%) 0.001342283 - 0.868980050
130 RY*(4)C5 s(53.43%)p0.58(30.91%)d0.29(15.65%) 0.000705801 - 1.467479156
131 RY*(5)C5 s(10.50%)p5.12(53.78%)d3.40(35.72%) 0.000489113 - 1.754758357
132 RY*(6)C5 s(31.67%)p0.96(30.26%)d1.20(38.06%) 0.000367656 - 1.073125373
133 RY*(7)C5 s(9.00%)p3.93(35.41%)d6.18(55.59%) 0.000172049 - 2.014481249
134 RY*(8)C5 s(20.33%)p1.54(31.34%)d2.38(48.32%) 0.000105438 - 1.740052511
135 RY*(9)C5 s(16.35%)p1.35(22.10%)d3.77(61.55%) 0.000079395 - 2.542527132
136 RY*(10)C5 s(12.20%)p2.25(27.47%)d4.95(60.33%) 0.000036550 - 1.840091664
137 RY*(11)C5 s(0.56%)p68.64(38.73%)d99.99(60.70%) 0.000010892 - 2.328978313
138 RY*(12)C5 s(1.75%)p52.03(90.96%)d4.17(7.29%) 0.000003501 - 2.658151451
139 RY*(13)C5 s(97.48%)p0.01(0.75%)d0.02(1.77%) 0.000000749 - 21.841832804
140 RY*(14)C5 s(0.99%)p54.04(53.32%)d46.32(45.70%) 0.000000961 - 1.520494340
141 RY*(15)C5 s(1.76%)p50.99(89.58%)d4.93(8.66%) 0.000001608 - 2.827138449
142 RY*(16)C5 s(0.18%)p99.99(91.24%)d48.58(8.59%) 0.000001980 - 1.564740539
143 RY*(17)C5 s(7.22%)p0.50(3.58%)d12.35(89.20%) 0.000007987 - 2.142445056
144 RY*(18)C5 s(14.83%)p0.70(10.40%)d5.04(74.77%) 0.000004371 - 2.247617239
145 RY*(19)C5 s(1.50%)p9.96(14.93%)d55.75(83.57%) 0.000007201 - 1.852132033
146 RY*(20)C5 s(2.54%)p2.01(5.10%)d36.37(92.36%) 0.000001868 - 2.314876060
147 RY*(21)C5 s(1.63%)p3.64(5.92%)d56.88(92.46%) 0.000000601 - 1.848535689
148 RY*(22)C5 s(0.29%)p25.25(7.27%)d99.99(92.44%) 0.000002539 - 2.574779418
149 RY*(1)C6 s(7.81%)p11.27(88.07%)d0.53(4.12%) 0.003441880 - 0.726030149
150 RY*(2)C6 s(4.62%)p13.05(60.31%)d7.59(35.07%) 0.000941756 - 1.099201079
151 RY*(3)C6 s(39.41%)p1.11(43.65%)d0.43(16.94%) 0.000833254 - 1.449850942
152 RY*(4)C6 s(23.91%)p1.28(30.61%)d1.90(45.49%) 0.000300450 - 0.828632590
153 RY*(5)C6 s(2.50%)p20.97(52.48%)d17.98(45.01%) 0.000202704 - 1.274410609
154 RY*(6)C6 s(8.86%)p4.96(43.99%)d5.32(47.15%) 0.000044482 - 1.625976009
155 RY*(7)C6 s(24.47%)p1.69(41.34%)d1.40(34.19%) 0.000051648 - 0.832702787
156 RY*(8)C6 s(1.02%)p93.15(94.94%)d3.96(4.04%) 0.000000711 - 0.436005339
157 RY*(9)C6 s(9.07%)p9.45(85.72%)d0.57(5.21%) 0.000002705 - 2.338683547
158 RY*(10)C6 s(99.17%)p0.01(0.71%)d0.00(0.12%) 0.000000038 - 22.993349461
159 RY*(11)C6 s(1.45%)p67.08(97.10%)d1.01(1.46%) 0.000002729 - 0.427127967
160 RY*(12)C6 s(1.13%)p86.04(96.83%)d1.82(2.05%) 0.000001181 - 2.632054016
161 RY*(13)C6 s(15.68%)p5.16(80.86%)d0.22(3.46%) 0.000001614 - 2.303781811
162 RY*(14)C6 s(2.34%)p2.92(6.85%)d38.79(90.81%) 0.000000659 - 3.231134674
163 RY*(15)C6 s(0.21%)p99.99(30.17%)d99.99(69.62%) 0.000004484 - 1.665903615
164 RY*(16)C6 s(1.55%)p6.00(9.29%)d57.59(89.16%) 0.000002538 - 2.512521236
165 RY*(17)C6 s(0.40%)p25.09(9.92%)d99.99(89.69%) 0.000000460 - 1.904357125
166 RY*(18)C6 s(0.23%)p9.82(2.26%)d99.99(97.51%) 0.000000801 - 2.934076351
167 RY*(19)C6 s(35.69%)p0.50(17.93%)d1.30(46.38%) 0.000002827 - 1.472014673
168 RY*(20)C6 s(17.28%)p0.28(4.78%)d4.51(77.94%) 0.000001092 - 2.688784959
169 RY*(21)C6 s(1.45%)p1.23(1.78%)d66.56(96.76%) 0.000001660 - 1.712583129
170 RY*(22)C6 s(1.67%)p0.53(0.88%)d58.37(97.45%) 0.000001209 - 2.747465890
171 RY*(1)H7 s(96.27%)p0.04(3.73%) 0.000926322 - 0.673405589
172 RY*(2)H7 s(47.28%)p1.12(52.72%) 0.000125236 - 2.027148478
173 RY*(3)H7 s(0.87%)p99.99(99.13%) 0.000097345 - 1.932606046
174 RY*(4)H7 s(46.15%)p1.17(53.85%) 0.000061312 - 2.154635560
175 RY*(5)H7 s(9.45%)p9.58(90.55%) 0.000029757 - 2.725280698
176 RY*(1)H8 s(96.71%)p0.03(3.29%) 0.001251145 - 0.772331001
177 RY*(2)H8 s(33.81%)p1.96(66.19%) 0.000109070 - 2.083950227
178 RY*(3)H8 s(0.05%)p99.99(99.95%) 0.000102836 - 1.917835967
179 RY*(4)H8 s(53.66%)p0.86(46.34%) 0.000072244 - 2.320049340
180 RY*(5)H8 s(15.79%)p5.33(84.21%) 0.000039218 - 2.478926598
181 RY*(1)H9 s(96.30%)p0.04(3.70%) 0.000946554 - 0.677470999
182 RY*(2)H9 s(45.17%)p1.21(54.83%) 0.000127284 - 2.016562232
183 RY*(3)H9 s(0.84%)p99.99(99.16%) 0.000097184 - 1.931306204
184 RY*(4)H9 s(48.32%)p1.07(51.68%) 0.000061385 - 2.150774423
185 RY*(5)H9 s(9.40%)p9.63(90.60%) 0.000031931 - 2.741046405
186 RY*(1)H10 s(99.21%)p0.01(0.79%) 0.001214093 - 0.947802238
187 RY*(2)H10 s(2.45%)p39.81(97.55%) 0.000187289 - 1.915170770
188 RY*(3)H10 s(84.19%)p0.19(15.81%) 0.000113028 - 2.202508353
189 RY*(4)H10 s(2.26%)p43.29(97.74%) 0.000073577 - 2.397483869
190 RY*(5)H10 s(11.94%)p7.37(88.06%) 0.000045011 - 2.614415289
191 RY*(1)H11 s(99.06%)p0.01(0.94%) 0.001168094 - 1.007210019
192 RY*(2)H11 s(8.54%)p10.71(91.46%) 0.000201618 - 1.941238697
193 RY*(3)H11 s(76.61%)p0.31(23.39%) 0.000133946 - 2.151182051
194 RY*(4)H11 s(3.85%)p24.97(96.15%) 0.000063225 - 2.407252729
195 RY*(5)H11 s(11.98%)p7.35(88.02%) 0.000043932 - 2.612574896
196 RY*(1)H12 s(99.19%)p0.01(0.81%) 0.003700738 - 0.434778037
197 RY*(2)H12 s(71.21%)p0.40(28.79%) 0.000164365 - 2.237060411
198 RY*(3)H12 s(28.75%)p2.48(71.25%) 0.000122204 - 2.164067332
199 RY*(4)H12 s(0.25%)p99.99(99.75%) 0.000071934 - 1.713123964
200 RY*(5)H12 s(0.68%)p99.99(99.32%) 0.000034440 - 2.650516062
201 RY*(1)H13 s(98.17%)p0.02(1.83%) 0.002021365 - 0.911686153
202 RY*(2)H13 s(48.82%)p1.05(51.18%) 0.000118669 - 1.982216256
203 RY*(3)H13 s(0.43%)p99.99(99.57%) 0.000117721 - 2.148952690
204 RY*(4)H13 s(48.71%)p1.05(51.29%) 0.000078406 - 2.195181248
205 RY*(5)H13 s(3.91%)p24.57(96.09%) 0.000043411 - 2.694714860
206 RY*(1)H14 s(97.30%)p0.03(2.70%) 0.001685212 - 0.873733211
207 RY*(2)H14 s(5.26%)p18.03(94.74%) 0.000152093 - 2.136943692
208 RY*(3)H14 s(77.93%)p0.28(22.07%) 0.000095517 - 2.042165042
209 RY*(4)H14 s(13.74%)p6.28(86.26%) 0.000087430 - 2.229308341
210 RY*(5)H14 s(5.81%)p16.22(94.19%) 0.000039099 - 2.575986031

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 421, 422 1.968416275 - -0.641061509
2 BD(1)C1-C5 423, 424 1.984992666 - -0.759338410
3 BD(2)C1-C5 425, 426 1.952608069 - -0.283145461
4 BD(1)C1-H11 427, 428 1.973315578 - -0.518601262
5 BD(1)C2-C3 429, 430 1.979362653 - -0.647538696
6 BD(1)C2-H13 431, 432 1.973378430 - -0.510329117
7 BD(1)C2-H14 433, 434 1.962729420 - -0.513250724
8 BD(1)C3-O4 435, 436 1.997249560 - -1.099730475
9 BD(2)C3-O4 437, 438 1.991189760 - -0.397659573
10 BD(1)C3-H12 439, 440 1.986753389 - -0.543837473
11 BD(1)C5-C6 441, 442 1.985601321 - -0.644857424
12 BD(1)C5-H10 443, 444 1.972826134 - -0.518252514
13 BD(1)C6-H7 445, 446 1.976836712 - -0.506467822
14 BD(1)C6-H8 447, 448 1.988375356 - -0.509895424
15 BD(1)C6-H9 449, 450 1.977243799 - -0.506429577
16 CR(1)C1 451 1.999001393 - -10.041044242
17 CR(1)C2 452 1.999218910 - -10.051434763
18 CR(1)C3 453 1.999488843 - -10.147494360
19 CR(1)O4 454 1.999749107 - -18.868202061
20 CR(1)C5 455 1.999055893 - -10.041815148
21 CR(1)C6 456 1.999334941 - -10.034718992
22 LP(1)O4 457 1.984129908 - -0.708237096
23 LP(2)O4 458 1.880410262 - -0.280130557
24 RY*(1)C1 459 0.005990160 - 1.029606797
25 RY*(2)C1 460 0.002733937 - 0.731020222
26 RY*(3)C1 461 0.001852518 - 1.071311088
27 RY*(4)C1 462 0.000582487 - 1.551431718
28 RY*(5)C1 463 0.000554140 - 1.645064574
29 RY*(6)C1 464 0.000346217 - 1.154392373
30 RY*(7)C1 465 0.000181399 - 1.927781177
31 RY*(8)C1 466 0.000140410 - 1.360200739
32 RY*(9)C1 467 0.000121039 - 2.090242051
33 RY*(10)C1 468 0.000043302 - 2.174975837
34 RY*(11)C1 469 0.000035308 - 1.304670346
35 RY*(12)C1 470 0.000041981 - 1.406455635
36 RY*(13)C1 471 0.000020827 - 2.403185818
37 RY*(14)C1 472 0.000000291 - 2.878229133
38 RY*(15)C1 473 0.000001837 - 1.293790012
39 RY*(16)C1 474 0.000004748 - 2.666425503
40 RY*(17)C1 475 0.000001131 - 2.254519530
41 RY*(18)C1 476 0.000002861 - 2.755221370
42 RY*(19)C1 477 0.000001488 - 2.113047646
43 RY*(20)C1 478 0.000001768 - 2.676111678
44 RY*(21)C1 479 0.000000326 - 21.948505858
45 RY*(22)C1 480 0.000000113 - 3.192612106
46 RY*(1)C2 481 0.006850760 - 0.900584994
47 RY*(2)C2 482 0.001610770 - 1.159746839
48 RY*(3)C2 483 0.000843760 - 1.191579671
49 RY*(4)C2 484 0.000574204 - 1.571981338
50 RY*(5)C2 485 0.000485624 - 1.607844450
51 RY*(6)C2 486 0.000356418 - 1.300811361
52 RY*(7)C2 487 0.000213367 - 1.612267729
53 RY*(8)C2 488 0.000201768 - 1.466663112
54 RY*(9)C2 489 0.000177780 - 1.091939372
55 RY*(10)C2 490 0.000115372 - 1.611933779
56 RY*(11)C2 491 0.000006554 - 0.577942558
57 RY*(12)C2 492 0.000003487 - 2.716397874
58 RY*(13)C2 493 0.000008781 - 0.749277305
59 RY*(14)C2 494 0.000005712 - 3.345018295
60 RY*(15)C2 495 0.000003789 - 2.478737461
61 RY*(16)C2 496 0.000005243 - 2.442870797
62 RY*(17)C2 497 0.000000195 - 22.920027939
63 RY*(18)C2 498 0.000001841 - 3.318545020
64 RY*(19)C2 499 0.000009187 - 1.809846123
65 RY*(20)C2 500 0.000005818 - 2.773634348
66 RY*(21)C2 501 0.000003966 - 1.722003189
67 RY*(22)C2 502 0.000001772 - 2.903024926
68 RY*(1)C3 503 0.012318889 - 0.935725557
69 RY*(2)C3 504 0.004501450 - 1.666491948
70 RY*(3)C3 505 0.001599928 - 1.393686195
71 RY*(4)C3 506 0.001144224 - 1.316360406
72 RY*(5)C3 507 0.000525545 - 1.224495344
73 RY*(6)C3 508 0.000237376 - 2.044178665
74 RY*(7)C3 509 0.000136793 - 1.714962719
75 RY*(8)C3 510 0.000080596 - 2.040195708
76 RY*(9)C3 511 0.000019997 - 4.435495737
77 RY*(10)C3 512 0.000005355 - 2.460921425
78 RY*(11)C3 513 0.000003640 - 2.022421030
79 RY*(12)C3 514 0.000001153 - 2.365324113
80 RY*(13)C3 515 0.000000923 - 17.340176847
81 RY*(14)C3 516 0.000001609 - 2.523365949
82 RY*(15)C3 517 0.000005602 - 2.263412989
83 RY*(16)C3 518 0.000003326 - 2.823644369
84 RY*(17)C3 519 0.000002604 - 1.860630162
85 RY*(18)C3 520 0.000002066 - 3.252420758
86 RY*(19)C3 521 0.000003372 - 1.822261259
87 RY*(20)C3 522 0.000000703 - 2.628170278
88 RY*(21)C3 523 0.000000222 - 2.433421425
89 RY*(22)C3 524 0.000001481 - 2.458411443
90 RY*(1)O4 525 0.005974271 - 0.794499471
91 RY*(2)O4 526 0.001038117 - 0.903976941
92 RY*(3)O4 527 0.000350738 - 0.820386363
93 RY*(4)O4 528 0.000184270 - 1.290724437
94 RY*(5)O4 529 0.000094900 - 2.288867677
95 RY*(6)O4 530 0.000097808 - 1.867046249
96 RY*(7)O4 531 0.000000004 - 49.434251041
97 RY*(8)O4 532 0.000004699 - 1.031596891
98 RY*(9)O4 533 0.000000286 - 4.987211810
99 RY*(10)O4 534 0.000003132 - 1.298241623
100 RY*(11)O4 535 0.000001552 - 0.817812122
101 RY*(12)O4 536 0.000000498 - 4.901076339
102 RY*(13)O4 537 0.000006357 - 1.363622074
103 RY*(14)O4 538 0.000000373 - 6.746656002
104 RY*(15)O4 539 0.000003025 - 4.562804290
105 RY*(16)O4 540 0.000000098 - 6.817493154
106 RY*(17)O4 541 0.000007052 - 1.629275538
107 RY*(18)O4 542 0.000000791 - 6.730892640
108 RY*(19)O4 543 0.000003049 - 1.599643166
109 RY*(20)O4 544 0.000000032 - 6.812147610
110 RY*(21)O4 545 0.000002194 - 1.600212294
111 RY*(22)O4 546 0.000000330 - 6.708318662
112 RY*(1)C5 547 0.005999536 - 1.063267410
113 RY*(2)C5 548 0.002042641 - 1.039798130
114 RY*(3)C5 549 0.001342283 - 0.868980050
115 RY*(4)C5 550 0.000705801 - 1.467479156
116 RY*(5)C5 551 0.000489113 - 1.754758357
117 RY*(6)C5 552 0.000367656 - 1.073125373
118 RY*(7)C5 553 0.000172049 - 2.014481249
119 RY*(8)C5 554 0.000105438 - 1.740052511
120 RY*(9)C5 555 0.000079395 - 2.542527132
121 RY*(10)C5 556 0.000036550 - 1.840091664
122 RY*(11)C5 557 0.000010892 - 2.328978313
123 RY*(12)C5 558 0.000003501 - 2.658151451
124 RY*(13)C5 559 0.000000749 - 21.841832804
125 RY*(14)C5 560 0.000000961 - 1.520494340
126 RY*(15)C5 561 0.000001608 - 2.827138449
127 RY*(16)C5 562 0.000001980 - 1.564740539
128 RY*(17)C5 563 0.000007987 - 2.142445056
129 RY*(18)C5 564 0.000004371 - 2.247617239
130 RY*(19)C5 565 0.000007201 - 1.852132033
131 RY*(20)C5 566 0.000001868 - 2.314876060
132 RY*(21)C5 567 0.000000601 - 1.848535689
133 RY*(22)C5 568 0.000002539 - 2.574779418
134 RY*(1)C6 569 0.003441880 - 0.726030149
135 RY*(2)C6 570 0.000941756 - 1.099201079
136 RY*(3)C6 571 0.000833254 - 1.449850942
137 RY*(4)C6 572 0.000300450 - 0.828632590
138 RY*(5)C6 573 0.000202704 - 1.274410609
139 RY*(6)C6 574 0.000044482 - 1.625976009
140 RY*(7)C6 575 0.000051648 - 0.832702787
141 RY*(8)C6 576 0.000000711 - 0.436005339
142 RY*(9)C6 577 0.000002705 - 2.338683547
143 RY*(10)C6 578 0.000000038 - 22.993349461
144 RY*(11)C6 579 0.000002729 - 0.427127967
145 RY*(12)C6 580 0.000001181 - 2.632054016
146 RY*(13)C6 581 0.000001614 - 2.303781811
147 RY*(14)C6 582 0.000000659 - 3.231134674
148 RY*(15)C6 583 0.000004484 - 1.665903615
149 RY*(16)C6 584 0.000002538 - 2.512521236
150 RY*(17)C6 585 0.000000460 - 1.904357125
151 RY*(18)C6 586 0.000000801 - 2.934076351
152 RY*(19)C6 587 0.000002827 - 1.472014673
153 RY*(20)C6 588 0.000001092 - 2.688784959
154 RY*(21)C6 589 0.000001660 - 1.712583129
155 RY*(22)C6 590 0.000001209 - 2.747465890
156 RY*(1)H7 591 0.000926322 - 0.673405589
157 RY*(2)H7 592 0.000125236 - 2.027148478
158 RY*(3)H7 593 0.000097345 - 1.932606046
159 RY*(4)H7 594 0.000061312 - 2.154635560
160 RY*(5)H7 595 0.000029757 - 2.725280698
161 RY*(1)H8 596 0.001251145 - 0.772331001
162 RY*(2)H8 597 0.000109070 - 2.083950227
163 RY*(3)H8 598 0.000102836 - 1.917835967
164 RY*(4)H8 599 0.000072244 - 2.320049340
165 RY*(5)H8 600 0.000039218 - 2.478926598
166 RY*(1)H9 601 0.000946554 - 0.677470999
167 RY*(2)H9 602 0.000127284 - 2.016562232
168 RY*(3)H9 603 0.000097184 - 1.931306204
169 RY*(4)H9 604 0.000061385 - 2.150774423
170 RY*(5)H9 605 0.000031931 - 2.741046405
171 RY*(1)H10 606 0.001214093 - 0.947802238
172 RY*(2)H10 607 0.000187289 - 1.915170770
173 RY*(3)H10 608 0.000113028 - 2.202508353
174 RY*(4)H10 609 0.000073577 - 2.397483869
175 RY*(5)H10 610 0.000045011 - 2.614415289
176 RY*(1)H11 611 0.001168094 - 1.007210019
177 RY*(2)H11 612 0.000201618 - 1.941238697
178 RY*(3)H11 613 0.000133946 - 2.151182051
179 RY*(4)H11 614 0.000063225 - 2.407252729
180 RY*(5)H11 615 0.000043932 - 2.612574896
181 RY*(1)H12 616 0.003700738 - 0.434778037
182 RY*(2)H12 617 0.000164365 - 2.237060411
183 RY*(3)H12 618 0.000122204 - 2.164067332
184 RY*(4)H12 619 0.000071934 - 1.713123964
185 RY*(5)H12 620 0.000034440 - 2.650516062
186 RY*(1)H13 621 0.002021365 - 0.911686153
187 RY*(2)H13 622 0.000118669 - 1.982216256
188 RY*(3)H13 623 0.000117721 - 2.148952690
189 RY*(4)H13 624 0.000078406 - 2.195181248
190 RY*(5)H13 625 0.000043411 - 2.694714860
191 RY*(1)H14 626 0.001685212 - 0.873733211
192 RY*(2)H14 627 0.000152093 - 2.136943692
193 RY*(3)H14 628 0.000095517 - 2.042165042
194 RY*(4)H14 629 0.000087430 - 2.229308341
195 RY*(5)H14 630 0.000039099 - 2.575986031
196 BD*(1)C1-C2 0.015300472 - 0.406799091
197 BD*(1)C1-C5 0.013637614 - 0.660967946
198 BD*(2)C1-C5 0.061650946 - 0.042021743
199 BD*(1)C1-H11 0.021214183 - 0.422800550
200 BD*(1)C2-C3 0.060031028 - 0.374169642
201 BD*(1)C2-H13 0.016363684 - 0.380825236
202 BD*(1)C2-H14 0.012912661 - 0.364186829
203 BD*(1)C3-O4 0.006956426 - 0.617777315
204 BD*(2)C3-O4 0.044947513 - 0.001668093
205 BD*(1)C3-H12 0.070990784 - 0.341891299
206 BD*(1)C5-C6 0.010233297 - 0.417060355
207 BD*(1)C5-H10 0.021441419 - 0.417589481
208 BD*(1)C6-H7 0.010095290 - 0.381386483
209 BD*(1)C6-H8 0.007022757 - 0.387960481
210 BD*(1)C6-H9 0.010337812 - 0.381460314

Quote

THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE