WebMO Job Summary

126969: C4H4S thiophene C2v, 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) Geom=Connectivity
Method B3LYP
Stoichiometry C4H4S
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -553.081017497 Hartree
Dipole Moment 0.5044 Debye
Server class (127766)
CPU time 22.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.0290621 0.26782068347
b 5.3980852 0.18006074055
c 3.2279054 0.10767133441

Partial Charges

Atom Symbol Charge
1 C 0.025697  
2 C -0.202009  
3 C -0.202009  
4 C 0.025697  
5 S -0.050630  
6 H 0.109780  
7 H 0.091847  
8 H 0.091847  
9 H 0.109780  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -88.87937
2 B2 2 - -10.19993
3 A1 2 - -10.19992
4 A1 2 - -10.17904
5 B2 2 - -10.17859
6 A1 2 - -7.96474
7 B2 2 - -5.9276
8 A1 2 - -5.92397
9 B1 2 - -5.92108
10 A1 2 - -0.8851
11 A1 2 - -0.73918
12 B2 2 - -0.73019
13 A1 2 - -0.57057
14 B2 2 - -0.55798
15 A1 2 - -0.52159
16 B2 2 - -0.42055
17 A1 2 - -0.40114
18 B2 2 - -0.39295
19 B1 2 - -0.38497
20 A1 2 - -0.34947
21 B1 2 - -0.25773
22 A2 2 - -0.24519
23 B1 0 - -0.02478
24 B2 0 - 0.00537
25 A1 0 - 0.00625
26 A1 0 - 0.0275
27 B2 0 - 0.03125
28 A2 0 - 0.03803
29 A1 0 - 0.03967
30 B1 0 - 0.05172
31 A1 0 - 0.06165
32 B2 0 - 0.06394
33 B1 0 - 0.08537
34 A2 0 - 0.08933
35 A1 0 - 0.09876
36 B2 0 - 0.10116
37 A1 0 - 0.1188
38 B1 0 - 0.13876
39 A1 0 - 0.13995
40 B2 0 - 0.14046
41 A2 0 - 0.15297
42 B2 0 - 0.15998
43 A1 0 - 0.1659
44 A1 0 - 0.16961
45 A1 0 - 0.19893
46 B2 0 - 0.20076
47 B2 0 - 0.20782
48 B2 0 - 0.22016
49 A1 0 - 0.22155
50 B2 0 - 0.23378
51 A1 0 - 0.26424
52 B2 0 - 0.30837
53 B1 0 - 0.31355
54 A1 0 - 0.36036
55 A1 0 - 0.36995
56 B1 0 - 0.39081
57 B2 0 - 0.39145
58 A2 0 - 0.41987
59 B2 0 - 0.42996
60 A1 0 - 0.44163
61 B2 0 - 0.49897
62 A1 0 - 0.50277
63 A1 0 - 0.51685
64 B1 0 - 0.51788
65 A2 0 - 0.54047
66 B2 0 - 0.57151
67 B1 0 - 0.60646
68 A1 0 - 0.61655
69 A2 0 - 0.62388
70 A1 0 - 0.63789
71 B1 0 - 0.64648
72 B2 0 - 0.64733
73 A1 0 - 0.70179
74 B2 0 - 0.71465
75 B1 0 - 0.71682
76 A1 0 - 0.73635
77 B2 0 - 0.75136
78 B2 0 - 0.77958
79 A1 0 - 0.8
80 B2 0 - 0.8032
81 A2 0 - 0.82058
82 A1 0 - 0.83683
83 B2 0 - 0.86607
84 A1 0 - 0.91887
85 A2 0 - 0.91966
86 B2 0 - 0.99065
87 A1 0 - 1.00258
88 B1 0 - 1.02454
89 B1 0 - 1.09994
90 A1 0 - 1.14163
91 A2 0 - 1.18785
92 A1 0 - 1.20513
93 B2 0 - 1.2517
94 B2 0 - 1.2845
95 A2 0 - 1.34191
96 A1 0 - 1.36873
97 B2 0 - 1.41711
98 A1 0 - 1.42689
99 A1 0 - 1.43276
100 B2 0 - 1.44584
101 B2 0 - 1.45348
102 B2 0 - 1.52144
103 B1 0 - 1.64458
104 B1 0 - 1.68599
105 A2 0 - 1.79922
106 B1 0 - 1.93535
107 A1 0 - 1.95834
108 A1 0 - 1.97811
109 B2 0 - 1.98092
110 A2 0 - 2.10686
111 B2 0 - 2.1451
112 A1 0 - 2.1818
113 A2 0 - 2.23382
114 A1 0 - 2.23623
115 B1 0 - 2.28272
116 B2 0 - 2.38358
117 A1 0 - 2.42902
118 A1 0 - 2.50986
119 B2 0 - 2.56266
120 B2 0 - 2.60226
121 B1 0 - 2.68238
122 A1 0 - 2.69154
123 B2 0 - 2.71989
124 A1 0 - 2.72896
125 A2 0 - 2.77786
126 B2 0 - 2.81028
127 B1 0 - 2.82854
128 A1 0 - 2.83295
129 A2 0 - 2.93656
130 A1 0 - 3.04342
131 A1 0 - 3.08025
132 B1 0 - 3.08574
133 B2 0 - 3.11589
134 A1 0 - 3.18404
135 B1 0 - 3.19023
136 B2 0 - 3.21706
137 A2 0 - 3.23791
138 B2 0 - 3.3417
139 A2 0 - 3.37696
140 A1 0 - 3.38035
141 B1 0 - 3.40592
142 A1 0 - 3.51886
143 A2 0 - 3.56521
144 A1 0 - 3.56527
145 B2 0 - 3.57404
146 B1 0 - 3.59291
147 B2 0 - 3.63095
148 B2 0 - 3.64106
149 A2 0 - 3.65454
150 A1 0 - 3.70261
151 B2 0 - 3.77408
152 A1 0 - 3.84023
153 B2 0 - 3.90579
154 B2 0 - 4.0181
155 A1 0 - 4.03722
156 B2 0 - 4.48954
157 A1 0 - 4.61634
158 B2 0 - 4.96625
159 A1 0 - 8.02837
160 B1 0 - 17.298
161 B2 0 - 17.61208
162 A1 0 - 17.69882
163 A1 0 - 23.63294
164 B2 0 - 23.85707
165 B2 0 - 24.02272
166 A1 0 - 24.06242
167 A1 0 - 189.18523
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.40389  
2 C -0.25531  
3 C -0.25531  
4 C -0.40389  
5 S 0.42850  
6 H 0.22711  
7 H 0.21784  
8 H 0.21784  
9 H 0.22711  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999107156 - -10.072774662
2 C1 Val(2S) 1.043308477 - -0.269761608
3 C1 Ryd(4S) 0.001305101 - 0.765004254
4 C1 Ryd(3S) 0.000508241 - 0.627687792
5 C1 Ryd(5S) 0.000008139 - 22.996875912
6 C1 Val(2p) 1.139934861 - -0.149014113
7 C1 Ryd(4p) 0.003194183 - 0.422122360
8 C1 Ryd(3p) 0.000411922 - 0.369510846
9 C1 Ryd(5p) 0.000017472 - 2.705410824
10 C1 Val(2p) 1.148237253 - -0.107916514
11 C1 Ryd(4p) 0.004035898 - 0.858082794
12 C1 Ryd(3p) 0.000698118 - 0.433423050
13 C1 Ryd(5p) 0.000061584 - 3.318406288
14 C1 Val(2p) 1.049299993 - -0.122013768
15 C1 Ryd(3p) 0.005226569 - 0.514879914
16 C1 Ryd(4p) 0.000364325 - 0.543118721
17 C1 Ryd(5p) 0.000197723 - 3.388455146
18 C1 Ryd(3d) 0.001066437 - 1.025545080
19 C1 Ryd(4d) 0.000013810 - 3.125908102
20 C1 Ryd(3d) 0.000497795 - 1.130818575
21 C1 Ryd(4d) 0.000153410 - 3.176396558
22 C1 Ryd(3d) 0.001810908 - 1.650221689
23 C1 Ryd(4d) 0.000274887 - 3.525721476
24 C1 Ryd(3d) 0.002427968 - 1.382165902
25 C1 Ryd(4d) 0.000290539 - 3.474828979
26 C1 Ryd(3d) 0.001198318 - 1.553423025
27 C1 Ryd(4d) 0.000234151 - 3.520688194
28 C2 Cor(1S) 1.999084886 - -10.030934227
29 C2 Val(2S) 0.957828750 - -0.175915009
30 C2 Ryd(3S) 0.001789794 - 0.799698304
31 C2 Ryd(4S) 0.000144135 - 0.999062655
32 C2 Ryd(5S) 0.000003926 - 22.146254122
33 C2 Val(2p) 1.038078942 - -0.114256218
34 C2 Ryd(4p) 0.001537669 - 0.511289202
35 C2 Ryd(3p) 0.000463883 - 0.284896882
36 C2 Ryd(5p) 0.000037314 - 2.727204762
37 C2 Val(2p) 1.085839099 - -0.062170332
38 C2 Ryd(4p) 0.004694960 - 0.792966718
39 C2 Ryd(3p) 0.000553266 - 0.386497492
40 C2 Ryd(5p) 0.000160800 - 3.347919264
41 C2 Val(2p) 1.153513324 - -0.076623109
42 C2 Ryd(4p) 0.005447830 - 0.942528678
43 C2 Ryd(3p) 0.000415182 - 0.375589190
44 C2 Ryd(5p) 0.000116353 - 3.358815718
45 C2 Ryd(3d) 0.000316714 - 1.391510488
46 C2 Ryd(4d) 0.000132322 - 2.976186036
47 C2 Ryd(3d) 0.000393906 - 1.358505505
48 C2 Ryd(4d) 0.000140792 - 2.957359587
49 C2 Ryd(3d) 0.000783607 - 1.892784612
50 C2 Ryd(4d) 0.000733202 - 3.504147091
51 C2 Ryd(3d) 0.001550958 - 1.733049910
52 C2 Ryd(4d) 0.000133305 - 3.251360247
53 C2 Ryd(3d) 0.001052318 - 1.920670982
54 C2 Ryd(4d) 0.000359670 - 3.378021711
55 C3 Cor(1S) 1.999084886 - -10.030934227
56 C3 Val(2S) 0.957828750 - -0.175915009
57 C3 Ryd(3S) 0.001789794 - 0.799698305
58 C3 Ryd(4S) 0.000144135 - 0.999062725
59 C3 Ryd(5S) 0.000003926 - 22.146254051
60 C3 Val(2p) 1.038078942 - -0.114256218
61 C3 Ryd(4p) 0.001537669 - 0.511289202
62 C3 Ryd(3p) 0.000463883 - 0.284896882
63 C3 Ryd(5p) 0.000037314 - 2.727204762
64 C3 Val(2p) 1.085839099 - -0.062170332
65 C3 Ryd(4p) 0.004694960 - 0.792966718
66 C3 Ryd(3p) 0.000553266 - 0.386497492
67 C3 Ryd(5p) 0.000160800 - 3.347919264
68 C3 Val(2p) 1.153513324 - -0.076623109
69 C3 Ryd(4p) 0.005447830 - 0.942528678
70 C3 Ryd(3p) 0.000415182 - 0.375589190
71 C3 Ryd(5p) 0.000116353 - 3.358815718
72 C3 Ryd(3d) 0.000316714 - 1.391510488
73 C3 Ryd(4d) 0.000132322 - 2.976186036
74 C3 Ryd(3d) 0.000393906 - 1.358505505
75 C3 Ryd(4d) 0.000140792 - 2.957359587
76 C3 Ryd(3d) 0.000783607 - 1.892784612
77 C3 Ryd(4d) 0.000733202 - 3.504147091
78 C3 Ryd(3d) 0.001550958 - 1.733049910
79 C3 Ryd(4d) 0.000133305 - 3.251360247
80 C3 Ryd(3d) 0.001052318 - 1.920670982
81 C3 Ryd(4d) 0.000359670 - 3.378021711
82 C4 Cor(1S) 1.999107156 - -10.072774662
83 C4 Val(2S) 1.043308477 - -0.269761608
84 C4 Ryd(4S) 0.001305101 - 0.765004255
85 C4 Ryd(3S) 0.000508241 - 0.627687795
86 C4 Ryd(5S) 0.000008139 - 22.996875908
87 C4 Val(2p) 1.139934861 - -0.149014113
88 C4 Ryd(4p) 0.003194183 - 0.422122360
89 C4 Ryd(3p) 0.000411922 - 0.369510846
90 C4 Ryd(5p) 0.000017472 - 2.705410824
91 C4 Val(2p) 1.148237253 - -0.107916514
92 C4 Ryd(4p) 0.004035898 - 0.858082794
93 C4 Ryd(3p) 0.000698118 - 0.433423050
94 C4 Ryd(5p) 0.000061584 - 3.318406288
95 C4 Val(2p) 1.049299993 - -0.122013768
96 C4 Ryd(3p) 0.005226569 - 0.514879914
97 C4 Ryd(4p) 0.000364325 - 0.543118721
98 C4 Ryd(5p) 0.000197723 - 3.388455146
99 C4 Ryd(3d) 0.001066437 - 1.025545080
100 C4 Ryd(4d) 0.000013810 - 3.125908102
101 C4 Ryd(3d) 0.000497795 - 1.130818575
102 C4 Ryd(4d) 0.000153410 - 3.176396558
103 C4 Ryd(3d) 0.001810908 - 1.650221689
104 C4 Ryd(4d) 0.000274887 - 3.525721476
105 C4 Ryd(3d) 0.002427968 - 1.382165902
106 C4 Ryd(4d) 0.000290539 - 3.474828979
107 C4 Ryd(3d) 0.001198318 - 1.553423025
108 C4 Ryd(4d) 0.000234151 - 3.520688194
109 S5 Cor(1S) 1.999999866 - -87.723932526
110 S5 Cor(2S) 1.999242863 - -8.840921606
111 S5 Val(3S) 1.620072701 - -0.725698120
112 S5 Ryd(4S) 0.006498130 - 0.922293441
113 S5 Ryd(5S) 0.000212388 - 1.119391675
114 S5 Ryd(6S) 0.000001354 - 14.166293457
115 S5 Ryd(7S) 0.000000002 - 181.984722066
116 S5 Cor(2p) 1.999948028 - -5.915552277
117 S5 Val(3p) 1.608054690 - -0.245653872
118 S5 Ryd(4p) 0.005415327 - 0.337036055
119 S5 Ryd(5p) 0.000053096 - 0.354989820
120 S5 Ryd(6p) 0.000053639 - 2.163878593
121 S5 Ryd(7p) 0.000000383 - 16.528299949
122 S5 Cor(2p) 1.999858520 - -5.919101081
123 S5 Val(3p) 0.916171555 - -0.173804266
124 S5 Ryd(5p) 0.006350238 - 0.542714902
125 S5 Ryd(4p) 0.000454323 - 0.399873584
126 S5 Ryd(6p) 0.000066620 - 2.995759123
127 S5 Ryd(7p) 0.000000863 - 15.875763063
128 S5 Cor(2p) 1.999849698 - -5.916148139
129 S5 Val(3p) 1.370933359 - -0.211954792
130 S5 Ryd(5p) 0.001350020 - 0.474737823
131 S5 Ryd(4p) 0.000140410 - 0.346099636
132 S5 Ryd(6p) 0.000186289 - 2.569180669
133 S5 Ryd(7p) 0.000002111 - 15.954765989
134 S5 Ryd(3d) 0.008466446 - 0.607609314
135 S5 Ryd(4d) 0.000000526 - 2.180067322
136 S5 Ryd(3d) 0.004229420 - 0.628090647
137 S5 Ryd(4d) 0.000009512 - 2.235838080
138 S5 Ryd(3d) 0.014116093 - 1.049636710
139 S5 Ryd(4d) 0.000041995 - 2.558897147
140 S5 Ryd(3d) 0.005218545 - 0.725773300
141 S5 Ryd(4d) 0.000048962 - 2.320108019
142 S5 Ryd(3d) 0.004329706 - 0.824544262
143 S5 Ryd(4d) 0.000121158 - 2.501042430
144 H6 Val(1S) 0.771270263 - 0.042855235
145 H6 Ryd(2S) 0.000468352 - 1.227108765
146 H6 Ryd(3S) 0.000324429 - 1.646156057
147 H6 Ryd(2p) 0.000267179 - 1.855725673
148 H6 Ryd(2p) 0.000471503 - 2.841189107
149 H6 Ryd(2p) 0.000092328 - 2.364232572
150 H7 Val(1S) 0.780727007 - 0.046772264
151 H7 Ryd(2S) 0.000504805 - 0.945263867
152 H7 Ryd(3S) 0.000198713 - 1.942311121
153 H7 Ryd(2p) 0.000225858 - 1.914787374
154 H7 Ryd(2p) 0.000175630 - 2.577119331
155 H7 Ryd(2p) 0.000332373 - 2.740000985
156 H8 Val(1S) 0.780727007 - 0.046772264
157 H8 Ryd(2S) 0.000504805 - 0.945263867
158 H8 Ryd(3S) 0.000198713 - 1.942311122
159 H8 Ryd(2p) 0.000225858 - 1.914787374
160 H8 Ryd(2p) 0.000175630 - 2.577119331
161 H8 Ryd(2p) 0.000332373 - 2.740000985
162 H9 Val(1S) 0.771270263 - 0.042855235
163 H9 Ryd(2S) 0.000468352 - 1.227108765
164 H9 Ryd(3S) 0.000324429 - 1.646156057
165 H9 Ryd(2p) 0.000267179 - 1.855725673
166 H9 Ryd(2p) 0.000471503 - 2.841189107
167 H9 Ryd(2p) 0.000092328 - 2.364232572

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(40.36%)p1.47(59.48%)d0.00(0.16%) 1.000752017 - -0.078810749
2 BD(1)C2(C1) 2s(35.46%)p1.82(64.41%)d0.00(0.13%) 0.999166840 - -0.071767185
3 BD(2)C1(C2) 1s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.142424968 - -0.149517219
4 BD(2)C2(C1) 2s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.039412711 - -0.115113350
5 BD(1)C1(S5) 1s(25.74%)p2.87(73.96%)d0.01(0.30%) 1.024344268 - -0.231835844
6 BD(1)S5(C1) 5s(19.16%)p4.16(79.78%)d0.06(1.06%) 0.977189064 - -0.211413040
7 BD(1)C1(H9) 1s(33.65%)p1.97(66.31%)d0.00(0.04%) 1.226361006 - -0.171636917
8 BD(1)H9(C1) 9s(99.95%)p0.00(0.05%) 0.771693446 - 0.045943587
9 BD(1)C2(C3) 2s(33.79%)p1.96(66.07%)d0.00(0.14%) 0.995833266 - -0.075213750
10 BD(1)C3(C2) 3s(33.79%)p1.96(66.07%)d0.00(0.14%) 0.995833266 - -0.075213750
11 BD(1)C2(H8) 2s(30.64%)p2.26(69.32%)d0.00(0.04%) 1.210550695 - -0.147112079
12 BD(1)H8(C2) 8s(99.95%)p0.00(0.05%) 0.781124811 - 0.049472692
13 BD(1)C3(C4) 3s(35.46%)p1.82(64.41%)d0.00(0.13%) 0.999166840 - -0.071767185
14 BD(1)C4(C3) 4s(40.36%)p1.47(59.48%)d0.00(0.16%) 1.000752017 - -0.078810749
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.039412711 - -0.115113350
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.142424968 - -0.149517219
17 BD(1)C3(H7) 3s(30.64%)p2.26(69.32%)d0.00(0.04%) 1.210550695 - -0.147112079
18 BD(1)H7(C3) 7s(99.95%)p0.00(0.05%) 0.781124811 - 0.049472692
19 BD(1)C4(S5) 4s(25.74%)p2.87(73.96%)d0.01(0.30%) 1.024344268 - -0.231835844
20 BD(1)S5(C4) 5s(19.16%)p4.16(79.78%)d0.06(1.06%) 0.977189064 - -0.211413040
21 BD(1)C4(H6) 4s(33.65%)p1.97(66.31%)d0.00(0.04%) 1.226361006 - -0.171636917
22 BD(1)H6(C4) 6s(99.95%)p0.00(0.05%) 0.771693446 - 0.045943587
23 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999112480 - -10.072956327
24 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999088018 - -10.031272287
25 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999088018 - -10.031272287
26 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999112480 - -10.072956327
27 CR(1)S5 s(100.00%) 1.999999866 - -87.723938693
28 CR(2)S5 s(100.00%)p0.00(0.00%) 1.999241908 - -8.841470756
29 CR(3)S5 s(0.00%)p1.00(100.00%) 1.999938201 - -5.915149348
30 CR(4)S5 s(0.00%)p1.00(100.00%) 1.999858563 - -5.919092784
31 CR(5)S5 s(0.00%)p1.00(100.00%) 1.999850001 - -5.916118193
32 LP(1)S5 s(62.06%)p0.61(37.89%)d0.00(0.05%) 1.985894429 - -0.638531031
33 LP(2)S5 s(0.00%)p1.00(99.89%)d0.00(0.11%) 1.612882644 - -0.247240079
34 RY*(1)C1 s(12.47%)p6.52(81.35%)d0.50(6.18%) 0.004147430 - 1.071293761
35 RY*(2)C1 s(0.00%)p1.00(78.00%)d0.28(22.00%) 0.002291862 - 0.552657568
36 RY*(3)C1 s(5.79%)p15.82(91.58%)d0.46(2.64%) 0.002138788 - 0.846677178
37 RY*(4)C1 s(33.48%)p0.77(25.87%)d1.21(40.65%) 0.000941315 - 1.172005489
38 RY*(5)C1 s(0.00%)p1.00(17.99%)d4.56(82.01%) 0.000571357 - 1.377029818
39 RY*(6)C1 s(27.65%)p0.77(21.34%)d1.84(51.00%) 0.000360881 - 1.904110590
40 RY*(7)C1 s(27.27%)p0.30(8.09%)d2.37(64.64%) 0.000164682 - 1.733196007
41 RY*(8)C1 s(1.48%)p19.46(28.79%)d47.12(69.73%) 0.000101999 - 1.636059236
42 RY*(9)C1 s(26.21%)p0.52(13.51%)d2.30(60.28%) 0.000082081 - 2.568518791
43 RY*(10)C1 s(1.76%)p47.38(83.28%)d8.51(14.97%) 0.000049892 - 1.219373438
44 RY*(11)C1 s(18.95%)p3.27(61.91%)d1.01(19.14%) 0.000023785 - 1.451317500
45 RY*(12)C1 s(4.55%)p15.82(71.94%)d5.17(23.51%) 0.000004839 - 2.324189037
46 RY*(13)C1 s(0.00%)p1.00(34.87%)d1.87(65.13%) 0.000000915 - 1.009481290
47 RY*(14)C1 s(0.00%)p1.00(0.66%)d99.99(99.34%) 0.000000040 - 3.155631731
48 RY*(15)C1 s(0.00%)p1.00(68.07%)d0.47(31.93%) 0.000000569 - 0.521961300
49 RY*(16)C1 s(0.00%)p1.00(1.90%)d51.52(98.10%) 0.000000084 - 2.665066689
50 RY*(17)C1 s(12.64%)p6.52(82.39%)d0.39(4.96%) 0.000000409 - 2.444704049
51 RY*(18)C1 s(14.03%)p0.95(13.38%)d5.17(72.59%) 0.000001329 - 2.953740305
52 RY*(19)C1 s(0.00%)p1.00(98.58%)d0.01(1.42%) 0.000000094 - 2.674387056
53 RY*(20)C1 s(1.90%)p1.53(2.91%)d50.04(95.19%) 0.000002390 - 3.257209038
54 RY*(21)C1 s(95.33%)p0.03(3.15%)d0.02(1.52%) 0.000000668 - 21.177664556
55 RY*(22)C1 s(16.74%)p0.64(10.76%)d4.33(72.50%) 0.000005088 - 2.775697446
56 RY*(1)C2 s(4.34%)p19.35(84.01%)d2.68(11.65%) 0.004996980 - 1.360747512
57 RY*(2)C2 s(2.56%)p37.28(95.42%)d0.79(2.02%) 0.002472517 - 1.054757596
58 RY*(3)C2 s(0.00%)p1.00(72.88%)d0.37(27.12%) 0.001232808 - 0.484300228
59 RY*(4)C2 s(44.66%)p0.23(10.43%)d1.01(44.91%) 0.000940545 - 1.021879974
60 RY*(5)C2 s(0.13%)p99.99(65.36%)d99.99(34.51%) 0.000651576 - 1.571767977
61 RY*(6)C2 s(0.00%)p1.00(9.06%)d10.04(90.94%) 0.000456001 - 2.828845258
62 RY*(7)C2 s(31.10%)p1.59(49.43%)d0.63(19.48%) 0.000242089 - 1.926003318
63 RY*(8)C2 s(39.27%)p0.37(14.51%)d1.18(46.22%) 0.000118526 - 1.820047176
64 RY*(9)C2 s(7.78%)p2.44(18.96%)d9.42(73.26%) 0.000082197 - 1.483062654
65 RY*(10)C2 s(30.20%)p1.23(37.19%)d1.08(32.61%) 0.000047179 - 1.523926915
66 RY*(11)C2 s(0.00%)p1.00(99.91%)d0.00(0.09%) 0.000000002 - 2.796224723
67 RY*(12)C2 s(98.19%)p0.01(1.12%)d0.01(0.68%) 0.000000221 - 21.870348587
68 RY*(13)C2 s(1.66%)p38.73(64.30%)d20.50(34.04%) 0.000000596 - 2.338982665
69 RY*(14)C2 s(0.00%)p1.00(13.25%)d6.55(86.75%) 0.000000000 - 1.479931118
70 RY*(15)C2 s(0.00%)p1.00(12.00%)d7.33(88.00%) 0.000000003 - 1.211121073
71 RY*(16)C2 s(0.00%)p1.00(0.13%)d99.99(99.87%) 0.000000001 - 2.960095572
72 RY*(17)C2 s(11.14%)p3.03(33.75%)d4.95(55.11%) 0.000005606 - 1.341801390
73 RY*(18)C2 s(20.06%)p0.81(16.33%)d3.17(63.61%) 0.000003614 - 3.009789591
74 RY*(19)C2 s(7.21%)p11.07(79.85%)d1.79(12.94%) 0.000000303 - 2.365609361
75 RY*(20)C2 s(1.64%)p3.63(5.97%)d56.24(92.39%) 0.000001754 - 3.298075712
76 RY*(21)C2 s(0.00%)p1.00(92.82%)d0.08(7.18%) 0.000000015 - 0.447291624
77 RY*(22)C2 s(0.16%)p99.99(23.59%)d99.99(76.25%) 0.000002843 - 2.822288889
78 RY*(1)C3 s(4.34%)p19.35(84.01%)d2.68(11.65%) 0.004996980 - 1.360747512
79 RY*(2)C3 s(2.56%)p37.28(95.42%)d0.79(2.02%) 0.002472517 - 1.054757596
80 RY*(3)C3 s(0.00%)p1.00(72.88%)d0.37(27.12%) 0.001232808 - 0.484300228
81 RY*(4)C3 s(44.66%)p0.23(10.43%)d1.01(44.91%) 0.000940545 - 1.021879978
82 RY*(5)C3 s(0.13%)p99.99(65.36%)d99.99(34.51%) 0.000651576 - 1.571767977
83 RY*(6)C3 s(0.00%)p1.00(9.06%)d10.04(90.94%) 0.000456001 - 2.828845258
84 RY*(7)C3 s(31.10%)p1.59(49.43%)d0.63(19.48%) 0.000242089 - 1.926003329
85 RY*(8)C3 s(39.27%)p0.37(14.51%)d1.18(46.22%) 0.000118526 - 1.820047289
86 RY*(9)C3 s(7.78%)p2.44(18.96%)d9.42(73.26%) 0.000082197 - 1.483062655
87 RY*(10)C3 s(30.20%)p1.23(37.19%)d1.08(32.61%) 0.000047179 - 1.523926890
88 RY*(11)C3 s(0.00%)p1.00(99.91%)d0.00(0.09%) 0.000000002 - 2.796224723
89 RY*(12)C3 s(98.19%)p0.01(1.12%)d0.01(0.68%) 0.000000221 - 21.870348549
90 RY*(13)C3 s(1.66%)p38.73(64.30%)d20.50(34.04%) 0.000000596 - 2.338982655
91 RY*(14)C3 s(0.00%)p1.00(13.25%)d6.55(86.75%) 0.000000000 - 1.479931118
92 RY*(15)C3 s(0.00%)p1.00(12.00%)d7.33(88.00%) 0.000000003 - 1.211121073
93 RY*(16)C3 s(0.00%)p1.00(0.13%)d99.99(99.87%) 0.000000001 - 2.960095572
94 RY*(17)C3 s(11.14%)p3.03(33.75%)d4.95(55.11%) 0.000005606 - 1.341801414
95 RY*(18)C3 s(20.06%)p0.81(16.33%)d3.17(63.61%) 0.000003614 - 3.009789519
96 RY*(19)C3 s(7.21%)p11.07(79.85%)d1.79(12.94%) 0.000000303 - 2.365609352
97 RY*(20)C3 s(1.64%)p3.63(5.97%)d56.24(92.39%) 0.000001754 - 3.298075706
98 RY*(21)C3 s(0.00%)p1.00(92.82%)d0.08(7.18%) 0.000000015 - 0.447291624
99 RY*(22)C3 s(0.16%)p99.99(23.59%)d99.99(76.25%) 0.000002843 - 2.822288897
100 RY*(1)C4 s(12.47%)p6.52(81.35%)d0.50(6.18%) 0.004147430 - 1.071293761
101 RY*(2)C4 s(0.00%)p1.00(78.00%)d0.28(22.00%) 0.002291862 - 0.552657568
102 RY*(3)C4 s(5.79%)p15.82(91.58%)d0.46(2.64%) 0.002138788 - 0.846677178
103 RY*(4)C4 s(33.48%)p0.77(25.87%)d1.21(40.65%) 0.000941315 - 1.172005489
104 RY*(5)C4 s(0.00%)p1.00(17.99%)d4.56(82.01%) 0.000571357 - 1.377029818
105 RY*(6)C4 s(27.65%)p0.77(21.34%)d1.84(51.00%) 0.000360881 - 1.904110608
106 RY*(7)C4 s(27.27%)p0.30(8.09%)d2.37(64.64%) 0.000164682 - 1.733196018
107 RY*(8)C4 s(1.48%)p19.46(28.79%)d47.12(69.73%) 0.000101999 - 1.636059230
108 RY*(9)C4 s(26.21%)p0.52(13.51%)d2.30(60.28%) 0.000082081 - 2.568518861
109 RY*(10)C4 s(1.76%)p47.38(83.28%)d8.51(14.97%) 0.000049892 - 1.219373417
110 RY*(11)C4 s(18.95%)p3.27(61.91%)d1.01(19.14%) 0.000023785 - 1.451317501
111 RY*(12)C4 s(4.55%)p15.82(71.94%)d5.17(23.51%) 0.000004839 - 2.324189023
112 RY*(13)C4 s(0.00%)p1.00(34.87%)d1.87(65.13%) 0.000000915 - 1.009481290
113 RY*(14)C4 s(0.00%)p1.00(0.66%)d99.99(99.34%) 0.000000040 - 3.155631731
114 RY*(15)C4 s(0.00%)p1.00(68.07%)d0.47(31.93%) 0.000000569 - 0.521961300
115 RY*(16)C4 s(0.00%)p1.00(1.90%)d51.52(98.10%) 0.000000084 - 2.665066689
116 RY*(17)C4 s(12.64%)p6.52(82.39%)d0.39(4.96%) 0.000000409 - 2.444704043
117 RY*(18)C4 s(14.03%)p0.95(13.38%)d5.17(72.59%) 0.000001329 - 2.953740311
118 RY*(19)C4 s(0.00%)p1.00(98.58%)d0.01(1.42%) 0.000000094 - 2.674387056
119 RY*(20)C4 s(1.90%)p1.53(2.91%)d50.04(95.19%) 0.000002390 - 3.257209035
120 RY*(21)C4 s(95.33%)p0.03(3.15%)d0.02(1.52%) 0.000000668 - 21.177664521
121 RY*(22)C4 s(16.74%)p0.64(10.76%)d4.33(72.50%) 0.000005088 - 2.775697424
122 RY*(1)S5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.008466971 - 0.603526775
123 RY*(2)S5 s(0.00%)p1.00(50.46%)d0.98(49.54%) 0.004937364 - 0.395901141
124 RY*(3)S5 s(1.00%)p38.03(37.97%)d61.13(61.04%) 0.003084530 - 0.737423628
125 RY*(4)S5 s(0.00%)p1.00(26.59%)d2.76(73.41%) 0.000955506 - 0.951075617
126 RY*(5)S5 s(37.45%)p0.61(22.93%)d1.06(39.62%) 0.000903579 - 0.597447030
127 RY*(6)S5 s(0.00%)p1.00(84.50%)d0.18(15.50%) 0.000407445 - 0.541926889
128 RY*(7)S5 s(29.63%)p0.56(16.70%)d1.81(53.68%) 0.000396314 - 0.643022552
129 RY*(8)S5 s(0.00%)p1.00(91.21%)d0.10(8.79%) 0.000216166 - 1.855027343
130 RY*(9)S5 s(50.87%)p0.78(39.83%)d0.18(9.30%) 0.000037784 - 1.480613289
131 RY*(10)S5 s(7.42%)p2.27(16.83%)d10.21(75.75%) 0.000013054 - 2.100897103
132 RY*(11)S5 s(0.00%)p1.00(96.19%)d0.04(3.81%) 0.000003693 - 1.718845951
133 RY*(12)S5 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000162 - 15.879497771
134 RY*(13)S5 s(60.38%)p0.42(25.37%)d0.24(14.26%) 0.000007090 - 0.929910199
135 RY*(14)S5 s(1.28%)p43.45(55.82%)d33.39(42.90%) 0.000001225 - 1.158626945
136 RY*(15)S5 s(10.87%)p7.65(83.12%)d0.55(6.02%) 0.000007580 - 1.733330880
137 RY*(16)S5 s(0.21%)p99.99(99.56%)d1.09(0.23%) 0.000000031 - 16.286972123
138 RY*(17)S5 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000147 - 0.355470544
139 RY*(18)S5 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 2.184149861
140 RY*(19)S5 s(0.00%)p1.00(49.64%)d1.01(50.36%) 0.000003353 - 0.556579593
141 RY*(20)S5 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000001122 - 2.247958605
142 RY*(21)S5 s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.000001122 - 2.167794788
143 RY*(22)S5 s(0.00%)p1.00(3.00%)d32.37(97.00%) 0.000003137 - 2.440090954
144 RY*(23)S5 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000142 - 16.525611751
145 RY*(24)S5 s(3.26%)p0.52(1.70%)d29.12(95.04%) 0.000006957 - 2.160813007
146 RY*(25)S5 s(97.27%)p0.01(1.25%)d0.02(1.48%) 0.000000619 - 14.081878113
147 RY*(26)S5 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000001 - 181.984614912
148 RY*(1)H6 s(93.36%)p0.07(6.64%) 0.000497750 - 1.419180142
149 RY*(2)H6 s(98.55%)p0.01(1.45%) 0.000330622 - 1.700008224
150 RY*(3)H6 s(0.00%)p1.00(100.00%) 0.000267179 - 1.855725673
151 RY*(4)H6 s(5.29%)p17.89(94.71%) 0.000061767 - 2.184904543
152 RY*(5)H6 s(2.85%)p34.11(97.15%) 0.000043290 - 2.771505240
153 RY*(1)H7 s(99.13%)p0.01(0.87%) 0.000508978 - 1.009155692
154 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000225858 - 1.914787374
155 RY*(3)H7 s(94.49%)p0.06(5.51%) 0.000209245 - 2.057363203
156 RY*(4)H7 s(2.45%)p39.78(97.55%) 0.000053381 - 2.615602033
157 RY*(5)H7 s(3.97%)p24.16(96.03%) 0.000042113 - 2.519873949
158 RY*(1)H8 s(99.13%)p0.01(0.87%) 0.000508978 - 1.009155692
159 RY*(2)H8 s(0.00%)p1.00(100.00%) 0.000225858 - 1.914787374
160 RY*(3)H8 s(94.49%)p0.06(5.51%) 0.000209245 - 2.057363203
161 RY*(4)H8 s(2.45%)p39.78(97.55%) 0.000053381 - 2.615602033
162 RY*(5)H8 s(3.97%)p24.16(96.03%) 0.000042113 - 2.519873949
163 RY*(1)H9 s(93.36%)p0.07(6.64%) 0.000497750 - 1.419180142
164 RY*(2)H9 s(98.55%)p0.01(1.45%) 0.000330622 - 1.700008224
165 RY*(3)H9 s(0.00%)p1.00(100.00%) 0.000267179 - 1.855725673
166 RY*(4)H9 s(5.29%)p17.89(94.71%) 0.000061767 - 2.184904543
167 RY*(5)H9 s(2.85%)p34.11(97.15%) 0.000043290 - 2.771505240

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 337, 338 1.985433340 - -0.736931948
2 BD(2)C1-C2 339, 340 1.877249712 - -0.277942490
3 BD(1)C1-S5 341, 342 1.981549376 - -0.665305933
4 BD(1)C1-H9 343, 344 1.984474050 - -0.555049688
5 BD(1)C2-C3 345, 346 1.976076227 - -0.671562991
6 BD(1)C2-H8 347, 348 1.975320827 - -0.529673482
7 BD(1)C3-C4 349, 350 1.985433340 - -0.736931948
8 BD(2)C3-C4 351, 352 1.877249712 - -0.277942490
9 BD(1)C3-H7 353, 354 1.975320826 - -0.529673482
10 BD(1)C4-S5 355, 356 1.981549376 - -0.665305933
11 BD(1)C4-H6 357, 358 1.984474050 - -0.555049688
12 CR(1)C1 359 1.999112480 - -10.072956327
13 CR(1)C2 360 1.999088018 - -10.031272287
14 CR(1)C3 361 1.999088018 - -10.031272287
15 CR(1)C4 362 1.999112480 - -10.072956327
16 CR(1)S5 363 1.999999866 - -87.723938693
17 CR(2)S5 364 1.999241908 - -8.841470756
18 CR(3)S5 365 1.999938201 - -5.915149348
19 CR(4)S5 366 1.999858563 - -5.919092784
20 CR(5)S5 367 1.999850001 - -5.916118193
21 LP(1)S5 368 1.985894429 - -0.638531031
22 LP(2)S5 369 1.612882644 - -0.247240079
23 RY*(1)C1 370 0.004147430 - 1.071293761
24 RY*(2)C1 371 0.002291862 - 0.552657568
25 RY*(3)C1 372 0.002138788 - 0.846677178
26 RY*(4)C1 373 0.000941315 - 1.172005489
27 RY*(5)C1 374 0.000571357 - 1.377029818
28 RY*(6)C1 375 0.000360881 - 1.904110590
29 RY*(7)C1 376 0.000164682 - 1.733196007
30 RY*(8)C1 377 0.000101999 - 1.636059236
31 RY*(9)C1 378 0.000082081 - 2.568518791
32 RY*(10)C1 379 0.000049892 - 1.219373438
33 RY*(11)C1 380 0.000023785 - 1.451317500
34 RY*(12)C1 381 0.000004839 - 2.324189037
35 RY*(13)C1 382 0.000000915 - 1.009481290
36 RY*(14)C1 383 0.000000040 - 3.155631731
37 RY*(15)C1 384 0.000000569 - 0.521961300
38 RY*(16)C1 385 0.000000084 - 2.665066689
39 RY*(17)C1 386 0.000000409 - 2.444704049
40 RY*(18)C1 387 0.000001329 - 2.953740305
41 RY*(19)C1 388 0.000000094 - 2.674387056
42 RY*(20)C1 389 0.000002390 - 3.257209038
43 RY*(21)C1 390 0.000000668 - 21.177664556
44 RY*(22)C1 391 0.000005088 - 2.775697446
45 RY*(1)C2 392 0.004996980 - 1.360747512
46 RY*(2)C2 393 0.002472517 - 1.054757596
47 RY*(3)C2 394 0.001232808 - 0.484300228
48 RY*(4)C2 395 0.000940545 - 1.021879974
49 RY*(5)C2 396 0.000651576 - 1.571767977
50 RY*(6)C2 397 0.000456001 - 2.828845258
51 RY*(7)C2 398 0.000242089 - 1.926003318
52 RY*(8)C2 399 0.000118526 - 1.820047176
53 RY*(9)C2 400 0.000082197 - 1.483062654
54 RY*(10)C2 401 0.000047179 - 1.523926915
55 RY*(11)C2 402 0.000000002 - 2.796224723
56 RY*(12)C2 403 0.000000221 - 21.870348587
57 RY*(13)C2 404 0.000000596 - 2.338982665
58 RY*(14)C2 405 0.000000000 - 1.479931118
59 RY*(15)C2 406 0.000000003 - 1.211121073
60 RY*(16)C2 407 0.000000001 - 2.960095572
61 RY*(17)C2 408 0.000005606 - 1.341801390
62 RY*(18)C2 409 0.000003614 - 3.009789591
63 RY*(19)C2 410 0.000000303 - 2.365609361
64 RY*(20)C2 411 0.000001754 - 3.298075712
65 RY*(21)C2 412 0.000000015 - 0.447291624
66 RY*(22)C2 413 0.000002843 - 2.822288889
67 RY*(1)C3 414 0.004996980 - 1.360747512
68 RY*(2)C3 415 0.002472517 - 1.054757596
69 RY*(3)C3 416 0.001232808 - 0.484300228
70 RY*(4)C3 417 0.000940545 - 1.021879978
71 RY*(5)C3 418 0.000651576 - 1.571767977
72 RY*(6)C3 419 0.000456001 - 2.828845258
73 RY*(7)C3 420 0.000242089 - 1.926003329
74 RY*(8)C3 421 0.000118526 - 1.820047289
75 RY*(9)C3 422 0.000082197 - 1.483062655
76 RY*(10)C3 423 0.000047179 - 1.523926890
77 RY*(11)C3 424 0.000000002 - 2.796224723
78 RY*(12)C3 425 0.000000221 - 21.870348549
79 RY*(13)C3 426 0.000000596 - 2.338982655
80 RY*(14)C3 427 0.000000000 - 1.479931118
81 RY*(15)C3 428 0.000000003 - 1.211121073
82 RY*(16)C3 429 0.000000001 - 2.960095572
83 RY*(17)C3 430 0.000005606 - 1.341801414
84 RY*(18)C3 431 0.000003614 - 3.009789519
85 RY*(19)C3 432 0.000000303 - 2.365609352
86 RY*(20)C3 433 0.000001754 - 3.298075706
87 RY*(21)C3 434 0.000000015 - 0.447291624
88 RY*(22)C3 435 0.000002843 - 2.822288897
89 RY*(1)C4 436 0.004147430 - 1.071293761
90 RY*(2)C4 437 0.002291862 - 0.552657568
91 RY*(3)C4 438 0.002138788 - 0.846677178
92 RY*(4)C4 439 0.000941315 - 1.172005489
93 RY*(5)C4 440 0.000571357 - 1.377029818
94 RY*(6)C4 441 0.000360881 - 1.904110608
95 RY*(7)C4 442 0.000164682 - 1.733196018
96 RY*(8)C4 443 0.000101999 - 1.636059230
97 RY*(9)C4 444 0.000082081 - 2.568518861
98 RY*(10)C4 445 0.000049892 - 1.219373417
99 RY*(11)C4 446 0.000023785 - 1.451317501
100 RY*(12)C4 447 0.000004839 - 2.324189023
101 RY*(13)C4 448 0.000000915 - 1.009481290
102 RY*(14)C4 449 0.000000040 - 3.155631731
103 RY*(15)C4 450 0.000000569 - 0.521961300
104 RY*(16)C4 451 0.000000084 - 2.665066689
105 RY*(17)C4 452 0.000000409 - 2.444704043
106 RY*(18)C4 453 0.000001329 - 2.953740311
107 RY*(19)C4 454 0.000000094 - 2.674387056
108 RY*(20)C4 455 0.000002390 - 3.257209035
109 RY*(21)C4 456 0.000000668 - 21.177664521
110 RY*(22)C4 457 0.000005088 - 2.775697424
111 RY*(1)S5 458 0.008466971 - 0.603526775
112 RY*(2)S5 459 0.004937364 - 0.395901141
113 RY*(3)S5 460 0.003084530 - 0.737423628
114 RY*(4)S5 461 0.000955506 - 0.951075617
115 RY*(5)S5 462 0.000903579 - 0.597447030
116 RY*(6)S5 463 0.000407445 - 0.541926889
117 RY*(7)S5 464 0.000396314 - 0.643022552
118 RY*(8)S5 465 0.000216166 - 1.855027343
119 RY*(9)S5 466 0.000037784 - 1.480613289
120 RY*(10)S5 467 0.000013054 - 2.100897103
121 RY*(11)S5 468 0.000003693 - 1.718845951
122 RY*(12)S5 469 0.000000162 - 15.879497771
123 RY*(13)S5 470 0.000007090 - 0.929910199
124 RY*(14)S5 471 0.000001225 - 1.158626945
125 RY*(15)S5 472 0.000007580 - 1.733330880
126 RY*(16)S5 473 0.000000031 - 16.286972123
127 RY*(17)S5 474 0.000000147 - 0.355470544
128 RY*(18)S5 475 -0.000000000 - 2.184149861
129 RY*(19)S5 476 0.000003353 - 0.556579593
130 RY*(20)S5 477 0.000001122 - 2.247958605
131 RY*(21)S5 478 0.000001122 - 2.167794788
132 RY*(22)S5 479 0.000003137 - 2.440090954
133 RY*(23)S5 480 0.000000142 - 16.525611751
134 RY*(24)S5 481 0.000006957 - 2.160813007
135 RY*(25)S5 482 0.000000619 - 14.081878113
136 RY*(26)S5 483 0.000000001 - 181.984614912
137 RY*(1)H6 484 0.000497750 - 1.419180142
138 RY*(2)H6 485 0.000330622 - 1.700008224
139 RY*(3)H6 486 0.000267179 - 1.855725673
140 RY*(4)H6 487 0.000061767 - 2.184904543
141 RY*(5)H6 488 0.000043290 - 2.771505240
142 RY*(1)H7 489 0.000508978 - 1.009155692
143 RY*(2)H7 490 0.000225858 - 1.914787374
144 RY*(3)H7 491 0.000209245 - 2.057363203
145 RY*(4)H7 492 0.000053381 - 2.615602033
146 RY*(5)H7 493 0.000042113 - 2.519873949
147 RY*(1)H8 494 0.000508978 - 1.009155692
148 RY*(2)H8 495 0.000225858 - 1.914787374
149 RY*(3)H8 496 0.000209245 - 2.057363203
150 RY*(4)H8 497 0.000053381 - 2.615602033
151 RY*(5)H8 498 0.000042113 - 2.519873949
152 RY*(1)H9 499 0.000497750 - 1.419180142
153 RY*(2)H9 500 0.000330622 - 1.700008224
154 RY*(3)H9 501 0.000267179 - 1.855725673
155 RY*(4)H9 502 0.000061767 - 2.184904543
156 RY*(5)H9 503 0.000043290 - 2.771505240
157 BD*(1)C1-C2 0.014485516 - 0.586354014
158 BD*(2)C1-C2 0.304587968 - 0.013311921
159 BD*(1)C1-S5 0.019983956 - 0.222057049
160 BD*(1)C1-H9 0.013580401 - 0.429356358
161 BD*(1)C2-C3 0.015590304 - 0.521135491
162 BD*(1)C2-H8 0.016354679 - 0.432034095
163 BD*(1)C3-C4 0.014485516 - 0.586354014
164 BD*(2)C3-C4 0.304587968 - 0.013311921
165 BD*(1)C3-H7 0.016354679 - 0.432034095
166 BD*(1)C4-S5 0.019983956 - 0.222057049
167 BD*(1)C4-H6 0.013580401 - 0.429356358

Quote

HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT