WebMO Job Summary

273183: C5H11(+1) 3-pentyl carbocation C2, 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 C5H11(1+)
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -196.908038187 Hartree
Dipole Moment 0.1131 Debye
Server class (274127)
CPU time 143.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 19.0032836 0.63388130998
b 1.9469886 0.06494454907
c 1.8922995 0.06312031706

Partial Charges

Atom Symbol Charge
1 C -0.433050  
2 C -0.253395  
3 C 0.377250  
4 C -0.253395  
5 C -0.433050  
6 H 0.170780  
7 H 0.151450  
8 H 0.169330  
9 H 0.177123  
10 H 0.235034  
11 H 0.188208  
12 H 0.235034  
13 H 0.177123  
14 H 0.170780  
15 H 0.151450  
16 H 0.169330  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -10.48647
2 - 2 - -10.39865
3 - 2 - -10.39864
4 - 2 - -10.3433
5 - 2 - -10.3433
6 - 2 - -1.06246
7 - 2 - -0.97571
8 - 2 - -0.88377
9 - 2 - -0.82718
10 - 2 - -0.79428
11 - 2 - -0.67628
12 - 2 - -0.66768
13 - 2 - -0.66723
14 - 2 - -0.6266
15 - 2 - -0.58759
16 - 2 - -0.57615
17 - 2 - -0.55444
18 - 2 - -0.55355
19 - 2 - -0.54187
20 - 2 - -0.54138
21 - 0 - -0.32239
22 - 0 - -0.15585
23 - 0 - -0.13277
24 - 0 - -0.12768
25 - 0 - -0.11792
26 - 0 - -0.09543
27 - 0 - -0.09334
28 - 0 - -0.09025
29 - 0 - -0.07498
30 - 0 - -0.07078
31 - 0 - -0.05319
32 - 0 - -0.04711
33 - 0 - -0.03893
34 - 0 - -0.03781
35 - 0 - -0.03551
36 - 0 - -0.02893
37 - 0 - -0.0161
38 - 0 - -0.00743
39 - 0 - -0.00244
40 - 0 - 0.0034
41 - 0 - 0.00357
42 - 0 - 0.02017
43 - 0 - 0.03161
44 - 0 - 0.04031
45 - 0 - 0.04834
46 - 0 - 0.05912
47 - 0 - 0.06194
48 - 0 - 0.07746
49 - 0 - 0.08462
50 - 0 - 0.08794
51 - 0 - 0.10227
52 - 0 - 0.10783
53 - 0 - 0.1168
54 - 0 - 0.12834
55 - 0 - 0.14213
56 - 0 - 0.14658
57 - 0 - 0.22823
58 - 0 - 0.22929
59 - 0 - 0.2424
60 - 0 - 0.25132
61 - 0 - 0.2735
62 - 0 - 0.27384
63 - 0 - 0.30282
64 - 0 - 0.31584
65 - 0 - 0.32672
66 - 0 - 0.34449
67 - 0 - 0.34733
68 - 0 - 0.3692
69 - 0 - 0.37821
70 - 0 - 0.37972
71 - 0 - 0.39043
72 - 0 - 0.39434
73 - 0 - 0.43716
74 - 0 - 0.44357
75 - 0 - 0.44788
76 - 0 - 0.45496
77 - 0 - 0.47002
78 - 0 - 0.49324
79 - 0 - 0.50329
80 - 0 - 0.50404
81 - 0 - 0.50867
82 - 0 - 0.5269
83 - 0 - 0.52813
84 - 0 - 0.57298
85 - 0 - 0.57998
86 - 0 - 0.60493
87 - 0 - 0.65159
88 - 0 - 0.66419
89 - 0 - 0.69456
90 - 0 - 0.70435
91 - 0 - 0.71342
92 - 0 - 0.73621
93 - 0 - 0.75329
94 - 0 - 0.80562
95 - 0 - 0.82006
96 - 0 - 0.83833
97 - 0 - 0.87804
98 - 0 - 0.90479
99 - 0 - 0.94167
100 - 0 - 0.99735
101 - 0 - 1.00822
102 - 0 - 1.01376
103 - 0 - 1.02557
104 - 0 - 1.08932
105 - 0 - 1.10796
106 - 0 - 1.11888
107 - 0 - 1.1442
108 - 0 - 1.1669
109 - 0 - 1.16905
110 - 0 - 1.20107
111 - 0 - 1.23965
112 - 0 - 1.29621
113 - 0 - 1.29717
114 - 0 - 1.35203
115 - 0 - 1.48838
116 - 0 - 1.4898
117 - 0 - 1.54765
118 - 0 - 1.5638
119 - 0 - 1.57231
120 - 0 - 1.61854
121 - 0 - 1.64756
122 - 0 - 1.66035
123 - 0 - 1.7441
124 - 0 - 1.7893
125 - 0 - 1.80937
126 - 0 - 1.8767
127 - 0 - 1.87774
128 - 0 - 1.94179
129 - 0 - 1.96319
130 - 0 - 1.99764
131 - 0 - 2.01309
132 - 0 - 2.05512
133 - 0 - 2.06949
134 - 0 - 2.09129
135 - 0 - 2.09732
136 - 0 - 2.12011
137 - 0 - 2.13986
138 - 0 - 2.18142
139 - 0 - 2.18698
140 - 0 - 2.20764
141 - 0 - 2.21826
142 - 0 - 2.26391
143 - 0 - 2.27957
144 - 0 - 2.32208
145 - 0 - 2.32575
146 - 0 - 2.38362
147 - 0 - 2.44998
148 - 0 - 2.47347
149 - 0 - 2.48955
150 - 0 - 2.5262
151 - 0 - 2.54774
152 - 0 - 2.55288
153 - 0 - 2.57844
154 - 0 - 2.63955
155 - 0 - 2.64585
156 - 0 - 2.69012
157 - 0 - 2.73285
158 - 0 - 2.81255
159 - 0 - 2.88933
160 - 0 - 2.95545
161 - 0 - 2.98231
162 - 0 - 3.01386
163 - 0 - 3.05676
164 - 0 - 3.07694
165 - 0 - 3.09615
166 - 0 - 3.12171
167 - 0 - 3.15358
168 - 0 - 3.15949
169 - 0 - 3.18504
170 - 0 - 3.23678
171 - 0 - 3.25334
172 - 0 - 3.2534
173 - 0 - 3.25711
174 - 0 - 3.2753
175 - 0 - 3.28773
176 - 0 - 3.31613
177 - 0 - 3.3256
178 - 0 - 3.35058
179 - 0 - 3.37588
180 - 0 - 3.42122
181 - 0 - 3.43796
182 - 0 - 3.51825
183 - 0 - 3.52573
184 - 0 - 3.58366
185 - 0 - 3.58625
186 - 0 - 3.71089
187 - 0 - 3.97225
188 - 0 - 3.99742
189 - 0 - 4.06273
190 - 0 - 4.07155
191 - 0 - 4.0778
192 - 0 - 4.08305
193 - 0 - 4.20546
194 - 0 - 4.20636
195 - 0 - 4.3547
196 - 0 - 4.60531
197 - 0 - 23.569
198 - 0 - 23.70496
199 - 0 - 23.72683
200 - 0 - 23.8483
201 - 0 - 23.87817
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.57116  
2 C -0.49800  
3 C 0.35835  
4 C -0.49800  
5 C -0.57116  
6 H 0.24071  
7 H 0.22134  
8 H 0.23019  
9 H 0.25851  
10 H 0.32944  
11 H 0.21962  
12 H 0.32944  
13 H 0.25851  
14 H 0.24071  
15 H 0.22134  
16 H 0.23019  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999336486 - -10.203791238
2 C1 Val(2S) 1.097188310 - -0.432841295
3 C1 Ryd(4S) 0.000742859 - 0.652252812
4 C1 Ryd(3S) 0.000196310 - 0.580674156
5 C1 Ryd(5S) 0.000000754 - 23.049433835
6 C1 Val(2p) 1.179564974 - -0.269454670
7 C1 Ryd(4p) 0.001048534 - 0.400125386
8 C1 Ryd(3p) 0.000154767 - 0.099616583
9 C1 Ryd(5p) 0.000038227 - 2.997798073
10 C1 Val(2p) 1.099137958 - -0.267695045
11 C1 Ryd(4p) 0.002555333 - 0.417203344
12 C1 Ryd(3p) 0.000404923 - 0.108249019
13 C1 Ryd(5p) 0.000050503 - 3.010036932
14 C1 Val(2p) 1.183404336 - -0.267745789
15 C1 Ryd(4p) 0.001713964 - 0.414213967
16 C1 Ryd(3p) 0.000147585 - 0.102915460
17 C1 Ryd(5p) 0.000046870 - 3.044041686
18 C1 Ryd(3d) 0.000786846 - 1.495491736
19 C1 Ryd(4d) 0.000077218 - 2.774416159
20 C1 Ryd(3d) 0.000768754 - 1.419753437
21 C1 Ryd(4d) 0.000041378 - 2.658987015
22 C1 Ryd(3d) 0.001040182 - 1.533658867
23 C1 Ryd(4d) 0.000079529 - 2.803001594
24 C1 Ryd(3d) 0.001276344 - 1.584223496
25 C1 Ryd(4d) 0.000025420 - 2.916169235
26 C1 Ryd(3d) 0.001268013 - 1.582392575
27 C1 Ryd(4d) 0.000065663 - 2.888449528
28 C2 Cor(1S) 1.999165058 - -10.255221232
29 C2 Val(2S) 1.047660608 - -0.468081532
30 C2 Ryd(3S) 0.002699989 - 0.695248974
31 C2 Ryd(4S) 0.000317145 - 0.719692328
32 C2 Ryd(5S) 0.000004167 - 22.751105606
33 C2 Val(2p) 1.142350786 - -0.334966354
34 C2 Ryd(3p) 0.000546489 - 0.364982724
35 C2 Ryd(4p) 0.000251735 - 0.401431119
36 C2 Ryd(5p) 0.000046847 - 2.678068414
37 C2 Val(2p) 1.079379681 - -0.316408176
38 C2 Ryd(3p) 0.003686061 - 0.469829354
39 C2 Ryd(4p) 0.000531113 - 0.534780625
40 C2 Ryd(5p) 0.000121317 - 2.745872070
41 C2 Val(2p) 1.209734558 - -0.320858285
42 C2 Ryd(4p) 0.004378917 - 0.502891282
43 C2 Ryd(3p) 0.000334274 - 0.423237344
44 C2 Ryd(5p) 0.000114942 - 2.825183515
45 C2 Ryd(3d) 0.000286260 - 1.323367395
46 C2 Ryd(4d) 0.000089265 - 2.848038658
47 C2 Ryd(3d) 0.000583239 - 1.259431073
48 C2 Ryd(4d) 0.000096353 - 2.795303353
49 C2 Ryd(3d) 0.001479189 - 1.521407814
50 C2 Ryd(4d) 0.000171941 - 3.038509670
51 C2 Ryd(3d) 0.002074650 - 1.533307978
52 C2 Ryd(4d) 0.000236414 - 3.159632623
53 C2 Ryd(3d) 0.001339740 - 1.485833736
54 C2 Ryd(4d) 0.000320488 - 3.124278453
55 C3 Cor(1S) 1.999189366 - -10.342510403
56 C3 Val(2S) 1.029263128 - -0.489772594
57 C3 Ryd(3S) 0.001210561 - 0.537465197
58 C3 Ryd(4S) 0.000708617 - 1.068799863
59 C3 Ryd(5S) 0.000007804 - 22.020095227
60 C3 Val(2p) 0.434718895 - -0.359588882
61 C3 Ryd(3p) 0.000549230 - 0.313885621
62 C3 Ryd(4p) 0.000294250 - 0.428756787
63 C3 Ryd(5p) 0.000012446 - 2.384830901
64 C3 Val(2p) 1.012457997 - -0.286318618
65 C3 Ryd(3p) 0.002311726 - 0.460318637
66 C3 Ryd(4p) 0.000627773 - 0.589705774
67 C3 Ryd(5p) 0.000109759 - 3.045373616
68 C3 Val(2p) 1.150918876 - -0.298740250
69 C3 Ryd(4p) 0.003195071 - 0.586149512
70 C3 Ryd(3p) 0.000493921 - 0.327243979
71 C3 Ryd(5p) 0.000051241 - 3.022814221
72 C3 Ryd(3d) 0.000656500 - 1.392200766
73 C3 Ryd(4d) 0.000031470 - 2.802477184
74 C3 Ryd(3d) 0.000154619 - 1.216368410
75 C3 Ryd(4d) 0.000011132 - 2.546180434
76 C3 Ryd(3d) 0.001242856 - 1.641351966
77 C3 Ryd(4d) 0.000169175 - 3.017280389
78 C3 Ryd(3d) 0.001262417 - 1.674718893
79 C3 Ryd(4d) 0.000212597 - 3.009167543
80 C3 Ryd(3d) 0.001265082 - 1.580376333
81 C3 Ryd(4d) 0.000524555 - 3.043720807
82 C4 Cor(1S) 1.999165058 - -10.255221232
83 C4 Val(2S) 1.047660608 - -0.468081532
84 C4 Ryd(3S) 0.002699989 - 0.695248975
85 C4 Ryd(4S) 0.000317145 - 0.719692345
86 C4 Ryd(5S) 0.000004167 - 22.751105588
87 C4 Val(2p) 1.142350786 - -0.334966354
88 C4 Ryd(3p) 0.000546489 - 0.364982724
89 C4 Ryd(4p) 0.000251735 - 0.401431119
90 C4 Ryd(5p) 0.000046847 - 2.678068414
91 C4 Val(2p) 1.079379681 - -0.316408176
92 C4 Ryd(3p) 0.003686061 - 0.469829354
93 C4 Ryd(4p) 0.000531113 - 0.534780626
94 C4 Ryd(5p) 0.000121317 - 2.745872070
95 C4 Val(2p) 1.209734558 - -0.320858285
96 C4 Ryd(4p) 0.004378917 - 0.502891282
97 C4 Ryd(3p) 0.000334274 - 0.423237345
98 C4 Ryd(5p) 0.000114942 - 2.825183515
99 C4 Ryd(3d) 0.000286260 - 1.323367395
100 C4 Ryd(4d) 0.000089265 - 2.848038658
101 C4 Ryd(3d) 0.000583239 - 1.259431073
102 C4 Ryd(4d) 0.000096353 - 2.795303353
103 C4 Ryd(3d) 0.001479189 - 1.521407814
104 C4 Ryd(4d) 0.000171941 - 3.038509670
105 C4 Ryd(3d) 0.002074650 - 1.533307978
106 C4 Ryd(4d) 0.000236414 - 3.159632623
107 C4 Ryd(3d) 0.001339740 - 1.485833736
108 C4 Ryd(4d) 0.000320488 - 3.124278453
109 C5 Cor(1S) 1.999336486 - -10.203791238
110 C5 Val(2S) 1.097188310 - -0.432841295
111 C5 Ryd(4S) 0.000742859 - 0.652252813
112 C5 Ryd(3S) 0.000196310 - 0.580674152
113 C5 Ryd(5S) 0.000000754 - 23.049433839
114 C5 Val(2p) 1.179564974 - -0.269454670
115 C5 Ryd(4p) 0.001048534 - 0.400125386
116 C5 Ryd(3p) 0.000154767 - 0.099616582
117 C5 Ryd(5p) 0.000038227 - 2.997798073
118 C5 Val(2p) 1.099137958 - -0.267695045
119 C5 Ryd(4p) 0.002555333 - 0.417203344
120 C5 Ryd(3p) 0.000404923 - 0.108249019
121 C5 Ryd(5p) 0.000050503 - 3.010036932
122 C5 Val(2p) 1.183404336 - -0.267745789
123 C5 Ryd(4p) 0.001713964 - 0.414213967
124 C5 Ryd(3p) 0.000147585 - 0.102915460
125 C5 Ryd(5p) 0.000046870 - 3.044041686
126 C5 Ryd(3d) 0.000786846 - 1.495491736
127 C5 Ryd(4d) 0.000077218 - 2.774416159
128 C5 Ryd(3d) 0.000768754 - 1.419753437
129 C5 Ryd(4d) 0.000041378 - 2.658987015
130 C5 Ryd(3d) 0.001040182 - 1.533658867
131 C5 Ryd(4d) 0.000079529 - 2.803001594
132 C5 Ryd(3d) 0.001276344 - 1.584223496
133 C5 Ryd(4d) 0.000025420 - 2.916169235
134 C5 Ryd(3d) 0.001268013 - 1.582392575
135 C5 Ryd(4d) 0.000065663 - 2.888449528
136 H6 Val(1S) 0.758501391 - -0.112976631
137 H6 Ryd(2S) 0.000237326 - 0.785078422
138 H6 Ryd(3S) 0.000084423 - 1.681154615
139 H6 Ryd(2p) 0.000114099 - 1.885210778
140 H6 Ryd(2p) 0.000234078 - 2.492400455
141 H6 Ryd(2p) 0.000120018 - 1.976832610
142 H7 Val(1S) 0.777554516 - -0.128277313
143 H7 Ryd(2S) 0.000494195 - 0.620961676
144 H7 Ryd(3S) 0.000091146 - 1.853919037
145 H7 Ryd(2p) 0.000113404 - 1.864858771
146 H7 Ryd(2p) 0.000134635 - 1.862633276
147 H7 Ryd(2p) 0.000273250 - 2.593711310
148 H8 Val(1S) 0.768823236 - -0.122712115
149 H8 Ryd(2S) 0.000413169 - 0.685357722
150 H8 Ryd(3S) 0.000089572 - 1.797528971
151 H8 Ryd(2p) 0.000258157 - 2.641298356
152 H8 Ryd(2p) 0.000116403 - 1.872316957
153 H8 Ryd(2p) 0.000110756 - 1.819182509
154 H9 Val(1S) 0.739868411 - -0.151659575
155 H9 Ryd(2S) 0.001007643 - 0.620938553
156 H9 Ryd(3S) 0.000081729 - 1.876784501
157 H9 Ryd(2p) 0.000116776 - 1.899018255
158 H9 Ryd(2p) 0.000104100 - 2.055025696
159 H9 Ryd(2p) 0.000315281 - 2.652772266
160 H10 Val(1S) 0.668543558 - -0.197590160
161 H10 Ryd(2S) 0.001247206 - 0.673276590
162 H10 Ryd(3S) 0.000070746 - 1.778957990
163 H10 Ryd(2p) 0.000339120 - 2.524880661
164 H10 Ryd(2p) 0.000224126 - 1.919300556
165 H10 Ryd(2p) 0.000138903 - 1.864072576
166 H11 Val(1S) 0.778754745 - -0.183285777
167 H11 Ryd(2S) 0.000881165 - 0.972958043
168 H11 Ryd(3S) 0.000086398 - 1.503201475
169 H11 Ryd(2p) 0.000050457 - 1.698668964
170 H11 Ryd(2p) 0.000076606 - 2.190053960
171 H11 Ryd(2p) 0.000530288 - 2.639717769
172 H12 Val(1S) 0.668543558 - -0.197590160
173 H12 Ryd(2S) 0.001247206 - 0.673276590
174 H12 Ryd(3S) 0.000070746 - 1.778957990
175 H12 Ryd(2p) 0.000339120 - 2.524880661
176 H12 Ryd(2p) 0.000224126 - 1.919300556
177 H12 Ryd(2p) 0.000138903 - 1.864072576
178 H13 Val(1S) 0.739868411 - -0.151659575
179 H13 Ryd(2S) 0.001007643 - 0.620938553
180 H13 Ryd(3S) 0.000081729 - 1.876784501
181 H13 Ryd(2p) 0.000116776 - 1.899018255
182 H13 Ryd(2p) 0.000104100 - 2.055025696
183 H13 Ryd(2p) 0.000315281 - 2.652772266
184 H14 Val(1S) 0.758501391 - -0.112976631
185 H14 Ryd(2S) 0.000237326 - 0.785078422
186 H14 Ryd(3S) 0.000084423 - 1.681154615
187 H14 Ryd(2p) 0.000114099 - 1.885210778
188 H14 Ryd(2p) 0.000234078 - 2.492400455
189 H14 Ryd(2p) 0.000120018 - 1.976832610
190 H15 Val(1S) 0.777554516 - -0.128277313
191 H15 Ryd(2S) 0.000494195 - 0.620961676
192 H15 Ryd(3S) 0.000091146 - 1.853919037
193 H15 Ryd(2p) 0.000113404 - 1.864858771
194 H15 Ryd(2p) 0.000134635 - 1.862633276
195 H15 Ryd(2p) 0.000273250 - 2.593711310
196 H16 Val(1S) 0.768823236 - -0.122712115
197 H16 Ryd(2S) 0.000413169 - 0.685357722
198 H16 Ryd(3S) 0.000089572 - 1.797528971
199 H16 Ryd(2p) 0.000258157 - 2.641298356
200 H16 Ryd(2p) 0.000116403 - 1.872316957
201 H16 Ryd(2p) 0.000110756 - 1.819182509

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(27.42%)p2.64(72.47%)d0.00(0.11%) 0.903214107 - -0.280399311
2 BD(1)C2(C1) 2s(30.33%)p2.30(69.62%)d0.00(0.05%) 1.072858888 - -0.347976151
3 BD(1)C1(H14) 1s(24.17%)p3.13(75.72%)d0.00(0.10%) 1.230517556 - -0.312237015
4 BD(1)H14(C1) 14s(99.97%)p0.00(0.03%) 0.758709844 - -0.111750113
5 BD(1)C1(H15) 1s(24.35%)p3.10(75.54%)d0.00(0.11%) 1.214862497 - -0.315123020
6 BD(1)H15(C1) 15s(99.97%)p0.00(0.03%) 0.777796910 - -0.126720512
7 BD(1)C1(H16) 1s(24.06%)p3.15(75.83%)d0.00(0.11%) 1.218349940 - -0.314491686
8 BD(1)H16(C1) 16s(99.97%)p0.00(0.03%) 0.769033202 - -0.121241967
9 BD(1)C2(C3) 2s(29.05%)p2.44(70.82%)d0.00(0.13%) 1.008516229 - -0.338651158
10 BD(1)C3(C2) 3s(36.30%)p1.75(63.61%)d0.00(0.09%) 0.994645055 - -0.335568552
11 BD(1)C2(H12) 2s(16.80%)p4.94(83.01%)d0.01(0.19%) 1.162727036 - -0.371016950
12 BD(1)H12(C2) 12s(99.96%)p0.00(0.04%) 0.668842437 - -0.195394822
13 BD(1)C2(H13) 2s(23.96%)p3.17(75.94%)d0.00(0.10%) 1.244509093 - -0.367166280
14 BD(1)H13(C2) 13s(99.97%)p0.00(0.03%) 0.740112258 - -0.149252836
15 BD(1)C3(C4) 3s(36.30%)p1.75(63.61%)d0.00(0.09%) 0.994645055 - -0.335568552
16 BD(1)C4(C3) 4s(29.05%)p2.44(70.82%)d0.00(0.13%) 1.008516229 - -0.338651158
17 BD(1)C3(H11) 3s(27.37%)p2.65(72.53%)d0.00(0.10%) 1.217604436 - -0.389637182
18 BD(1)H11(C3) 11s(99.95%)p0.00(0.05%) 0.779184276 - -0.179599974
19 BD(1)C4(C5) 4s(30.33%)p2.30(69.62%)d0.00(0.05%) 1.072858888 - -0.347976151
20 BD(1)C5(C4) 5s(27.42%)p2.64(72.47%)d0.00(0.11%) 0.903214107 - -0.280399311
21 BD(1)C4(H9) 4s(23.96%)p3.17(75.94%)d0.00(0.10%) 1.244509093 - -0.367166280
22 BD(1)H9(C4) 9s(99.97%)p0.00(0.03%) 0.740112258 - -0.149252836
23 BD(1)C4(H10) 4s(16.80%)p4.94(83.01%)d0.01(0.19%) 1.162727036 - -0.371016950
24 BD(1)H10(C4) 10s(99.96%)p0.00(0.04%) 0.668842437 - -0.195394822
25 BD(1)C5(H6) 5s(24.17%)p3.13(75.72%)d0.00(0.10%) 1.230517556 - -0.312237015
26 BD(1)H6(C5) 6s(99.97%)p0.00(0.03%) 0.758709844 - -0.111750113
27 BD(1)C5(H7) 5s(24.35%)p3.10(75.54%)d0.00(0.11%) 1.214862497 - -0.315123020
28 BD(1)H7(C5) 7s(99.97%)p0.00(0.03%) 0.777796910 - -0.126720512
29 BD(1)C5(H8) 5s(24.06%)p3.15(75.83%)d0.00(0.11%) 1.218349940 - -0.314491686
30 BD(1)H8(C5) 8s(99.97%)p0.00(0.03%) 0.769033202 - -0.121241967
31 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999330838 - -10.203578462
32 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999162813 - -10.255305592
33 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999189663 - -10.342677475
34 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999162813 - -10.255305592
35 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999330838 - -10.203578462
36 LP*(1)C3 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.425017208 - -0.354396999
37 RY*(1)C1 s(7.61%)p11.67(88.79%)d0.47(3.60%) 0.002767028 - 0.563524013
38 RY*(2)C1 s(0.03%)p99.99(84.30%)d99.99(15.67%) 0.001136558 - 0.735205178
39 RY*(3)C1 s(26.73%)p2.50(66.70%)d0.25(6.57%) 0.000471691 - 1.377046854
40 RY*(4)C1 s(41.77%)p1.14(47.56%)d0.26(10.67%) 0.000261584 - 0.673199933
41 RY*(5)C1 s(4.34%)p11.44(49.66%)d10.60(46.00%) 0.000158098 - 1.046565409
42 RY*(6)C1 s(1.69%)p52.00(87.97%)d6.11(10.34%) 0.000006088 - 2.737366438
43 RY*(7)C1 s(3.00%)p32.25(96.89%)d0.04(0.11%) 0.000011433 - 0.452520950
44 RY*(8)C1 s(27.60%)p2.62(72.32%)d0.00(0.08%) 0.000005649 - 0.194682637
45 RY*(9)C1 s(3.57%)p1.90(6.77%)d25.12(89.66%) 0.000013074 - 1.831774570
46 RY*(10)C1 s(74.82%)p0.32(24.18%)d0.01(1.00%) 0.000009863 - 0.542175445
47 RY*(11)C1 s(96.34%)p0.02(2.07%)d0.02(1.59%) 0.000000074 - 22.200388751
48 RY*(12)C1 s(2.89%)p33.50(96.87%)d0.08(0.24%) 0.000001993 - 2.092383197
49 RY*(13)C1 s(5.95%)p15.75(93.62%)d0.07(0.43%) 0.000000480 - 2.407085329
50 RY*(14)C1 s(0.25%)p18.71(4.63%)d99.99(95.13%) 0.000005921 - 2.681420034
51 RY*(15)C1 s(0.68%)p11.26(7.61%)d99.99(91.71%) 0.000004129 - 1.340493230
52 RY*(16)C1 s(0.00%)p1.00(1.31%)d75.60(98.69%) 0.000003921 - 2.640340990
53 RY*(17)C1 s(0.16%)p99.99(46.85%)d99.99(52.98%) 0.000005914 - 1.390060172
54 RY*(18)C1 s(0.96%)p6.42(6.17%)d96.76(92.87%) 0.000003729 - 2.929144162
55 RY*(19)C1 s(0.76%)p12.29(9.38%)d99.99(89.86%) 0.000007042 - 1.525110698
56 RY*(20)C1 s(0.23%)p3.80(0.86%)d99.99(98.91%) 0.000004373 - 2.783632313
57 RY*(21)C1 s(0.01%)p1.00(3.15%)d30.73(96.84%) 0.000004403 - 1.594061264
58 RY*(22)C1 s(0.60%)p4.66(2.78%)d99.99(96.62%) 0.000004057 - 2.779224783
59 RY*(1)C2 s(6.77%)p12.62(85.41%)d1.16(7.82%) 0.006303913 - 0.688141851
60 RY*(2)C2 s(19.99%)p3.50(70.00%)d0.50(10.01%) 0.001256253 - 1.012236303
61 RY*(3)C2 s(5.90%)p10.80(63.75%)d5.14(30.35%) 0.000745294 - 1.181694188
62 RY*(4)C2 s(37.50%)p0.97(36.21%)d0.70(26.28%) 0.000647022 - 1.551038819
63 RY*(5)C2 s(24.46%)p1.98(48.46%)d1.11(27.08%) 0.000478403 - 1.312958273
64 RY*(6)C2 s(8.99%)p5.68(51.08%)d4.44(39.94%) 0.000402890 - 0.724424064
65 RY*(7)C2 s(4.14%)p9.32(38.56%)d13.85(57.31%) 0.000126615 - 2.068169540
66 RY*(8)C2 s(22.03%)p1.12(24.74%)d2.42(53.23%) 0.000088231 - 1.370763501
67 RY*(9)C2 s(17.28%)p1.52(26.27%)d3.27(56.44%) 0.000092556 - 1.111186429
68 RY*(10)C2 s(7.92%)p4.35(34.47%)d7.27(57.61%) 0.000049540 - 1.395838882
69 RY*(11)C2 s(10.05%)p6.80(68.34%)d2.15(21.61%) 0.000002323 - 0.666396872
70 RY*(12)C2 s(5.69%)p15.90(90.40%)d0.69(3.91%) 0.000002592 - 2.035258797
71 RY*(13)C2 s(99.24%)p0.01(0.50%)d0.00(0.27%) 0.000000659 - 22.624437654
72 RY*(14)C2 s(0.14%)p38.47(5.37%)d99.99(94.49%) 0.000006569 - 2.412369429
73 RY*(15)C2 s(4.69%)p1.23(5.74%)d19.11(89.57%) 0.000001890 - 1.301495512
74 RY*(16)C2 s(1.65%)p5.68(9.34%)d54.09(89.01%) 0.000000884 - 2.854251140
75 RY*(17)C2 s(1.03%)p84.98(87.12%)d11.56(11.85%) 0.000002729 - 1.527088860
76 RY*(18)C2 s(2.09%)p8.32(17.42%)d38.43(80.49%) 0.000008556 - 2.109898671
77 RY*(19)C2 s(1.63%)p59.52(97.31%)d0.65(1.06%) 0.000001387 - 2.487845100
78 RY*(20)C2 s(14.07%)p0.65(9.10%)d5.46(76.83%) 0.000001952 - 2.456517553
79 RY*(21)C2 s(1.28%)p21.08(26.95%)d56.14(71.77%) 0.000002446 - 1.621133207
80 RY*(22)C2 s(3.34%)p1.22(4.06%)d27.75(92.60%) 0.000004462 - 2.672870013
81 RY*(1)C3 s(7.56%)p10.51(79.46%)d1.72(12.99%) 0.003827412 - 0.786844518
82 RY*(2)C3 s(0.00%)p1.00(95.36%)d0.05(4.64%) 0.002403422 - 0.603696274
83 RY*(3)C3 s(23.46%)p0.29(6.83%)d2.97(69.71%) 0.001567494 - 1.047098093
84 RY*(4)C3 s(75.03%)p0.04(2.68%)d0.30(22.30%) 0.001011360 - 1.178677107
85 RY*(5)C3 s(0.00%)p1.00(95.36%)d0.05(4.64%) 0.000645655 - 0.697783785
86 RY*(6)C3 s(21.76%)p2.58(56.08%)d1.02(22.16%) 0.000385294 - 1.284658553
87 RY*(7)C3 s(0.00%)p1.00(57.18%)d0.75(42.82%) 0.000247955 - 1.543377968
88 RY*(8)C3 s(3.97%)p3.83(15.19%)d20.37(80.84%) 0.000143236 - 1.511822716
89 RY*(9)C3 s(0.00%)p1.00(50.34%)d0.99(49.66%) 0.000141057 - 1.505179212
90 RY*(10)C3 s(0.00%)p1.00(90.20%)d0.11(9.80%) 0.000076397 - 0.487821060
91 RY*(11)C3 s(23.20%)p1.38(32.10%)d1.93(44.70%) 0.000062403 - 1.176292395
92 RY*(12)C3 s(0.00%)p1.00(29.53%)d2.39(70.47%) 0.000016341 - 2.138708257
93 RY*(13)C3 s(0.00%)p1.00(69.06%)d0.45(30.94%) 0.000000129 - 2.274442642
94 RY*(14)C3 s(0.89%)p0.98(0.87%)d99.99(98.24%) 0.000005627 - 2.462148323
95 RY*(15)C3 s(0.00%)p1.00(9.72%)d9.28(90.28%) 0.000000034 - 1.194374791
96 RY*(16)C3 s(0.00%)p1.00(6.17%)d15.22(93.83%) 0.000000052 - 2.583847331
97 RY*(17)C3 s(99.56%)p0.00(0.06%)d0.00(0.38%) 0.000001306 - 21.703829535
98 RY*(18)C3 s(0.00%)p1.00(97.22%)d0.03(2.78%) 0.000000002 - 2.603819678
99 RY*(19)C3 s(31.15%)p0.45(14.15%)d1.76(54.69%) 0.000002647 - 1.465173405
100 RY*(20)C3 s(0.24%)p14.43(3.52%)d99.99(96.24%) 0.000003435 - 3.207782234
101 RY*(21)C3 s(3.43%)p23.47(80.62%)d4.64(15.94%) 0.000002013 - 2.556707562
102 RY*(22)C3 s(9.78%)p0.88(8.58%)d8.34(81.63%) 0.000006376 - 2.676114630
103 RY*(1)C4 s(6.77%)p12.62(85.41%)d1.16(7.82%) 0.006303913 - 0.688141851
104 RY*(2)C4 s(19.99%)p3.50(70.00%)d0.50(10.01%) 0.001256253 - 1.012236303
105 RY*(3)C4 s(5.90%)p10.80(63.75%)d5.14(30.35%) 0.000745294 - 1.181694187
106 RY*(4)C4 s(37.50%)p0.97(36.21%)d0.70(26.28%) 0.000647022 - 1.551038838
107 RY*(5)C4 s(24.46%)p1.98(48.46%)d1.11(27.08%) 0.000478403 - 1.312958272
108 RY*(6)C4 s(8.99%)p5.68(51.08%)d4.44(39.94%) 0.000402890 - 0.724424063
109 RY*(7)C4 s(4.14%)p9.32(38.56%)d13.85(57.31%) 0.000126615 - 2.068169536
110 RY*(8)C4 s(22.03%)p1.12(24.74%)d2.42(53.23%) 0.000088231 - 1.370763511
111 RY*(9)C4 s(17.28%)p1.52(26.27%)d3.27(56.44%) 0.000092556 - 1.111186435
112 RY*(10)C4 s(7.92%)p4.35(34.47%)d7.27(57.61%) 0.000049540 - 1.395838920
113 RY*(11)C4 s(10.05%)p6.80(68.34%)d2.15(21.61%) 0.000002323 - 0.666396879
114 RY*(12)C4 s(5.69%)p15.90(90.40%)d0.69(3.91%) 0.000002592 - 2.035258774
115 RY*(13)C4 s(99.24%)p0.01(0.50%)d0.00(0.27%) 0.000000659 - 22.624437622
116 RY*(14)C4 s(0.14%)p38.47(5.37%)d99.99(94.49%) 0.000006569 - 2.412369429
117 RY*(15)C4 s(4.69%)p1.23(5.74%)d19.11(89.57%) 0.000001890 - 1.301495512
118 RY*(16)C4 s(1.65%)p5.68(9.34%)d54.09(89.01%) 0.000000884 - 2.854251140
119 RY*(17)C4 s(1.03%)p84.98(87.12%)d11.56(11.85%) 0.000002729 - 1.527088856
120 RY*(18)C4 s(2.09%)p8.32(17.42%)d38.43(80.49%) 0.000008556 - 2.109898663
121 RY*(19)C4 s(1.63%)p59.52(97.31%)d0.65(1.06%) 0.000001387 - 2.487845094
122 RY*(20)C4 s(14.07%)p0.65(9.10%)d5.46(76.83%) 0.000001952 - 2.456517550
123 RY*(21)C4 s(1.28%)p21.08(26.95%)d56.14(71.77%) 0.000002446 - 1.621133209
124 RY*(22)C4 s(3.34%)p1.22(4.06%)d27.75(92.60%) 0.000004462 - 2.672870012
125 RY*(1)C5 s(7.61%)p11.67(88.79%)d0.47(3.60%) 0.002767028 - 0.563524013
126 RY*(2)C5 s(0.03%)p99.99(84.30%)d99.99(15.67%) 0.001136558 - 0.735205178
127 RY*(3)C5 s(26.73%)p2.50(66.70%)d0.25(6.57%) 0.000471691 - 1.377046855
128 RY*(4)C5 s(41.77%)p1.14(47.56%)d0.26(10.67%) 0.000261584 - 0.673199932
129 RY*(5)C5 s(4.34%)p11.44(49.66%)d10.60(46.00%) 0.000158098 - 1.046565407
130 RY*(6)C5 s(1.69%)p52.00(87.97%)d6.11(10.34%) 0.000006088 - 2.737366438
131 RY*(7)C5 s(3.00%)p32.25(96.89%)d0.04(0.11%) 0.000011433 - 0.452520972
132 RY*(8)C5 s(27.60%)p2.62(72.32%)d0.00(0.08%) 0.000005649 - 0.194682635
133 RY*(9)C5 s(3.57%)p1.90(6.77%)d25.12(89.66%) 0.000013074 - 1.831774563
134 RY*(10)C5 s(74.82%)p0.32(24.18%)d0.01(1.00%) 0.000009863 - 0.542175445
135 RY*(11)C5 s(96.34%)p0.02(2.07%)d0.02(1.59%) 0.000000074 - 22.200388734
136 RY*(12)C5 s(2.89%)p33.50(96.87%)d0.08(0.24%) 0.000001993 - 2.092383200
137 RY*(13)C5 s(5.95%)p15.75(93.62%)d0.07(0.43%) 0.000000480 - 2.407085333
138 RY*(14)C5 s(0.25%)p18.71(4.63%)d99.99(95.13%) 0.000005921 - 2.681420033
139 RY*(15)C5 s(0.68%)p11.26(7.61%)d99.99(91.71%) 0.000004129 - 1.340493230
140 RY*(16)C5 s(0.00%)p1.00(1.31%)d75.60(98.69%) 0.000003921 - 2.640340990
141 RY*(17)C5 s(0.16%)p99.99(46.85%)d99.99(52.98%) 0.000005914 - 1.390060170
142 RY*(18)C5 s(0.96%)p6.42(6.17%)d96.76(92.87%) 0.000003729 - 2.929144162
143 RY*(19)C5 s(0.76%)p12.29(9.38%)d99.99(89.86%) 0.000007042 - 1.525110698
144 RY*(20)C5 s(0.23%)p3.80(0.86%)d99.99(98.91%) 0.000004373 - 2.783632313
145 RY*(21)C5 s(0.01%)p1.00(3.15%)d30.73(96.84%) 0.000004403 - 1.594061264
146 RY*(22)C5 s(0.60%)p4.66(2.78%)d99.99(96.62%) 0.000004057 - 2.779224783
147 RY*(1)H6 s(86.38%)p0.16(13.62%) 0.000271726 - 1.048083065
148 RY*(2)H6 s(41.19%)p1.43(58.81%) 0.000134302 - 1.853536124
149 RY*(3)H6 s(2.13%)p45.86(97.87%) 0.000113619 - 1.781004982
150 RY*(4)H6 s(54.01%)p0.85(45.99%) 0.000051087 - 1.981119439
151 RY*(5)H6 s(16.31%)p5.13(83.69%) 0.000010756 - 2.155706752
152 RY*(1)H7 s(96.44%)p0.04(3.56%) 0.000511215 - 0.719722840
153 RY*(2)H7 s(34.74%)p1.88(65.26%) 0.000144159 - 1.870455308
154 RY*(3)H7 s(3.80%)p25.35(96.20%) 0.000115633 - 1.802795103
155 RY*(4)H7 s(59.21%)p0.69(40.79%) 0.000061455 - 1.985362861
156 RY*(5)H7 s(5.83%)p16.14(94.17%) 0.000031774 - 2.416191157
157 RY*(1)H8 s(93.67%)p0.07(6.33%) 0.000439297 - 0.832068200
158 RY*(2)H8 s(40.79%)p1.45(59.21%) 0.000147447 - 1.855097194
159 RY*(3)H8 s(0.14%)p99.99(99.86%) 0.000116326 - 1.804515252
160 RY*(4)H8 s(57.38%)p0.74(42.62%) 0.000051121 - 1.963566235
161 RY*(5)H8 s(8.06%)p11.41(91.94%) 0.000023898 - 2.358967487
162 RY*(1)H9 s(97.67%)p0.02(2.33%) 0.001034307 - 0.681876577
163 RY*(2)H9 s(20.40%)p3.90(79.60%) 0.000128066 - 1.901886780
164 RY*(3)H9 s(10.27%)p8.74(89.73%) 0.000098785 - 2.061616733
165 RY*(4)H9 s(52.51%)p0.90(47.49%) 0.000072015 - 2.182201330
166 RY*(5)H9 s(19.18%)p4.21(80.82%) 0.000048510 - 2.274551112
167 RY*(1)H10 s(96.62%)p0.03(3.38%) 0.001290705 - 0.729166201
168 RY*(2)H10 s(5.36%)p17.66(94.64%) 0.000217663 - 1.899027621
169 RY*(3)H10 s(18.33%)p4.46(81.67%) 0.000128364 - 1.844969609
170 RY*(4)H10 s(76.27%)p0.31(23.73%) 0.000046786 - 1.920536243
171 RY*(5)H10 s(3.47%)p27.83(96.53%) 0.000037705 - 2.364593362
172 RY*(1)H11 s(98.20%)p0.02(1.80%) 0.000906341 - 0.970914609
173 RY*(2)H11 s(58.54%)p0.71(41.46%) 0.000116097 - 2.138035695
174 RY*(3)H11 s(0.00%)p1.00(100.00%) 0.000087410 - 2.066838911
175 RY*(4)H11 s(0.00%)p1.00(100.00%) 0.000039653 - 1.821884013
176 RY*(5)H11 s(43.31%)p1.31(56.69%) 0.000045882 - 2.003241180
177 RY*(1)H12 s(96.62%)p0.03(3.38%) 0.001290705 - 0.729166201
178 RY*(2)H12 s(5.36%)p17.66(94.64%) 0.000217663 - 1.899027621
179 RY*(3)H12 s(18.33%)p4.46(81.67%) 0.000128364 - 1.844969609
180 RY*(4)H12 s(76.27%)p0.31(23.73%) 0.000046786 - 1.920536243
181 RY*(5)H12 s(3.47%)p27.83(96.53%) 0.000037705 - 2.364593362
182 RY*(1)H13 s(97.67%)p0.02(2.33%) 0.001034307 - 0.681876577
183 RY*(2)H13 s(20.40%)p3.90(79.60%) 0.000128066 - 1.901886780
184 RY*(3)H13 s(10.27%)p8.74(89.73%) 0.000098785 - 2.061616733
185 RY*(4)H13 s(52.51%)p0.90(47.49%) 0.000072015 - 2.182201330
186 RY*(5)H13 s(19.18%)p4.21(80.82%) 0.000048510 - 2.274551112
187 RY*(1)H14 s(86.38%)p0.16(13.62%) 0.000271726 - 1.048083065
188 RY*(2)H14 s(41.19%)p1.43(58.81%) 0.000134302 - 1.853536124
189 RY*(3)H14 s(2.13%)p45.86(97.87%) 0.000113619 - 1.781004982
190 RY*(4)H14 s(54.01%)p0.85(45.99%) 0.000051087 - 1.981119439
191 RY*(5)H14 s(16.31%)p5.13(83.69%) 0.000010756 - 2.155706751
192 RY*(1)H15 s(96.44%)p0.04(3.56%) 0.000511215 - 0.719722840
193 RY*(2)H15 s(34.74%)p1.88(65.26%) 0.000144159 - 1.870455308
194 RY*(3)H15 s(3.80%)p25.35(96.20%) 0.000115633 - 1.802795103
195 RY*(4)H15 s(59.21%)p0.69(40.79%) 0.000061455 - 1.985362862
196 RY*(5)H15 s(5.83%)p16.14(94.17%) 0.000031774 - 2.416191156
197 RY*(1)H16 s(93.67%)p0.07(6.33%) 0.000439297 - 0.832068200
198 RY*(2)H16 s(40.79%)p1.45(59.21%) 0.000147447 - 1.855097194
199 RY*(3)H16 s(0.14%)p99.99(99.86%) 0.000116326 - 1.804515252
200 RY*(4)H16 s(57.38%)p0.74(42.62%) 0.000051121 - 1.963566234
201 RY*(5)H16 s(8.06%)p11.41(91.94%) 0.000023898 - 2.358967488

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 805, 806 1.968862394 - -0.808464622
2 BD(1)C1-H14 807, 808 1.985599063 - -0.667293490
3 BD(1)C1-H15 809, 810 1.987892980 - -0.674687363
4 BD(1)C1-H16 811, 812 1.981758303 - -0.670057693
5 BD(1)C2-C3 813, 814 1.986727958 - -0.926500706
6 BD(1)C2-H12 815, 816 1.817833049 - -0.682370188
7 BD(1)C2-H13 817, 818 1.966283689 - -0.710113072
8 BD(1)C3-C4 819, 820 1.986727958 - -0.926500706
9 BD(1)C3-H11 821, 822 1.976387283 - -0.768427583
10 BD(1)C4-C5 823, 824 1.968862394 - -0.808464622
11 BD(1)C4-H9 825, 826 1.966283689 - -0.710113072
12 BD(1)C4-H10 827, 828 1.817833050 - -0.682370188
13 BD(1)C5-H6 829, 830 1.985599063 - -0.667293490
14 BD(1)C5-H7 831, 832 1.987892980 - -0.674687363
15 BD(1)C5-H8 833, 834 1.981758303 - -0.670057693
16 CR(1)C1 835 1.999330838 - -10.203578462
17 CR(1)C2 836 1.999162813 - -10.255305592
18 CR(1)C3 837 1.999189663 - -10.342677475
19 CR(1)C4 838 1.999162813 - -10.255305592
20 CR(1)C5 839 1.999330838 - -10.203578462
21 LP*(1)C3 840 0.425017208 - -0.354396999
22 RY*(1)C1 841 0.002767028 - 0.563524013
23 RY*(2)C1 842 0.001136558 - 0.735205178
24 RY*(3)C1 843 0.000471691 - 1.377046854
25 RY*(4)C1 844 0.000261584 - 0.673199933
26 RY*(5)C1 845 0.000158098 - 1.046565409
27 RY*(6)C1 846 0.000006088 - 2.737366438
28 RY*(7)C1 847 0.000011433 - 0.452520950
29 RY*(8)C1 848 0.000005649 - 0.194682637
30 RY*(9)C1 849 0.000013074 - 1.831774570
31 RY*(10)C1 850 0.000009863 - 0.542175445
32 RY*(11)C1 851 0.000000074 - 22.200388751
33 RY*(12)C1 852 0.000001993 - 2.092383197
34 RY*(13)C1 853 0.000000480 - 2.407085329
35 RY*(14)C1 854 0.000005921 - 2.681420034
36 RY*(15)C1 855 0.000004129 - 1.340493230
37 RY*(16)C1 856 0.000003921 - 2.640340990
38 RY*(17)C1 857 0.000005914 - 1.390060172
39 RY*(18)C1 858 0.000003729 - 2.929144162
40 RY*(19)C1 859 0.000007042 - 1.525110698
41 RY*(20)C1 860 0.000004373 - 2.783632313
42 RY*(21)C1 861 0.000004403 - 1.594061264
43 RY*(22)C1 862 0.000004057 - 2.779224783
44 RY*(1)C2 863 0.006303913 - 0.688141851
45 RY*(2)C2 864 0.001256253 - 1.012236303
46 RY*(3)C2 865 0.000745294 - 1.181694188
47 RY*(4)C2 866 0.000647022 - 1.551038819
48 RY*(5)C2 867 0.000478403 - 1.312958273
49 RY*(6)C2 868 0.000402890 - 0.724424064
50 RY*(7)C2 869 0.000126615 - 2.068169540
51 RY*(8)C2 870 0.000088231 - 1.370763501
52 RY*(9)C2 871 0.000092556 - 1.111186429
53 RY*(10)C2 872 0.000049540 - 1.395838882
54 RY*(11)C2 873 0.000002323 - 0.666396872
55 RY*(12)C2 874 0.000002592 - 2.035258797
56 RY*(13)C2 875 0.000000659 - 22.624437654
57 RY*(14)C2 876 0.000006569 - 2.412369429
58 RY*(15)C2 877 0.000001890 - 1.301495512
59 RY*(16)C2 878 0.000000884 - 2.854251140
60 RY*(17)C2 879 0.000002729 - 1.527088860
61 RY*(18)C2 880 0.000008556 - 2.109898671
62 RY*(19)C2 881 0.000001387 - 2.487845100
63 RY*(20)C2 882 0.000001952 - 2.456517553
64 RY*(21)C2 883 0.000002446 - 1.621133207
65 RY*(22)C2 884 0.000004462 - 2.672870013
66 RY*(1)C3 885 0.003827412 - 0.786844518
67 RY*(2)C3 886 0.002403422 - 0.603696274
68 RY*(3)C3 887 0.001567494 - 1.047098093
69 RY*(4)C3 888 0.001011360 - 1.178677107
70 RY*(5)C3 889 0.000645655 - 0.697783785
71 RY*(6)C3 890 0.000385294 - 1.284658553
72 RY*(7)C3 891 0.000247955 - 1.543377968
73 RY*(8)C3 892 0.000143236 - 1.511822716
74 RY*(9)C3 893 0.000141057 - 1.505179212
75 RY*(10)C3 894 0.000076397 - 0.487821060
76 RY*(11)C3 895 0.000062403 - 1.176292395
77 RY*(12)C3 896 0.000016341 - 2.138708257
78 RY*(13)C3 897 0.000000129 - 2.274442642
79 RY*(14)C3 898 0.000005627 - 2.462148323
80 RY*(15)C3 899 0.000000034 - 1.194374791
81 RY*(16)C3 900 0.000000052 - 2.583847331
82 RY*(17)C3 901 0.000001306 - 21.703829535
83 RY*(18)C3 902 0.000000002 - 2.603819678
84 RY*(19)C3 903 0.000002647 - 1.465173405
85 RY*(20)C3 904 0.000003435 - 3.207782234
86 RY*(21)C3 905 0.000002013 - 2.556707562
87 RY*(22)C3 906 0.000006376 - 2.676114630
88 RY*(1)C4 907 0.006303913 - 0.688141851
89 RY*(2)C4 908 0.001256253 - 1.012236303
90 RY*(3)C4 909 0.000745294 - 1.181694187
91 RY*(4)C4 910 0.000647022 - 1.551038838
92 RY*(5)C4 911 0.000478403 - 1.312958272
93 RY*(6)C4 912 0.000402890 - 0.724424063
94 RY*(7)C4 913 0.000126615 - 2.068169536
95 RY*(8)C4 914 0.000088231 - 1.370763511
96 RY*(9)C4 915 0.000092556 - 1.111186435
97 RY*(10)C4 916 0.000049540 - 1.395838920
98 RY*(11)C4 917 0.000002323 - 0.666396879
99 RY*(12)C4 918 0.000002592 - 2.035258774
100 RY*(13)C4 919 0.000000659 - 22.624437622
101 RY*(14)C4 920 0.000006569 - 2.412369429
102 RY*(15)C4 921 0.000001890 - 1.301495512
103 RY*(16)C4 922 0.000000884 - 2.854251140
104 RY*(17)C4 923 0.000002729 - 1.527088856
105 RY*(18)C4 924 0.000008556 - 2.109898663
106 RY*(19)C4 925 0.000001387 - 2.487845094
107 RY*(20)C4 926 0.000001952 - 2.456517550
108 RY*(21)C4 927 0.000002446 - 1.621133209
109 RY*(22)C4 928 0.000004462 - 2.672870012
110 RY*(1)C5 929 0.002767028 - 0.563524013
111 RY*(2)C5 930 0.001136558 - 0.735205178
112 RY*(3)C5 931 0.000471691 - 1.377046855
113 RY*(4)C5 932 0.000261584 - 0.673199932
114 RY*(5)C5 933 0.000158098 - 1.046565407
115 RY*(6)C5 934 0.000006088 - 2.737366438
116 RY*(7)C5 935 0.000011433 - 0.452520972
117 RY*(8)C5 936 0.000005649 - 0.194682635
118 RY*(9)C5 937 0.000013074 - 1.831774563
119 RY*(10)C5 938 0.000009863 - 0.542175445
120 RY*(11)C5 939 0.000000074 - 22.200388734
121 RY*(12)C5 940 0.000001993 - 2.092383200
122 RY*(13)C5 941 0.000000480 - 2.407085333
123 RY*(14)C5 942 0.000005921 - 2.681420033
124 RY*(15)C5 943 0.000004129 - 1.340493230
125 RY*(16)C5 944 0.000003921 - 2.640340990
126 RY*(17)C5 945 0.000005914 - 1.390060170
127 RY*(18)C5 946 0.000003729 - 2.929144162
128 RY*(19)C5 947 0.000007042 - 1.525110698
129 RY*(20)C5 948 0.000004373 - 2.783632313
130 RY*(21)C5 949 0.000004403 - 1.594061264
131 RY*(22)C5 950 0.000004057 - 2.779224783
132 RY*(1)H6 951 0.000271726 - 1.048083065
133 RY*(2)H6 952 0.000134302 - 1.853536124
134 RY*(3)H6 953 0.000113619 - 1.781004982
135 RY*(4)H6 954 0.000051087 - 1.981119439
136 RY*(5)H6 955 0.000010756 - 2.155706752
137 RY*(1)H7 956 0.000511215 - 0.719722840
138 RY*(2)H7 957 0.000144159 - 1.870455308
139 RY*(3)H7 958 0.000115633 - 1.802795103
140 RY*(4)H7 959 0.000061455 - 1.985362861
141 RY*(5)H7 960 0.000031774 - 2.416191157
142 RY*(1)H8 961 0.000439297 - 0.832068200
143 RY*(2)H8 962 0.000147447 - 1.855097194
144 RY*(3)H8 963 0.000116326 - 1.804515252
145 RY*(4)H8 964 0.000051121 - 1.963566235
146 RY*(5)H8 965 0.000023898 - 2.358967487
147 RY*(1)H9 966 0.001034307 - 0.681876577
148 RY*(2)H9 967 0.000128066 - 1.901886780
149 RY*(3)H9 968 0.000098785 - 2.061616733
150 RY*(4)H9 969 0.000072015 - 2.182201330
151 RY*(5)H9 970 0.000048510 - 2.274551112
152 RY*(1)H10 971 0.001290705 - 0.729166201
153 RY*(2)H10 972 0.000217663 - 1.899027621
154 RY*(3)H10 973 0.000128364 - 1.844969609
155 RY*(4)H10 974 0.000046786 - 1.920536243
156 RY*(5)H10 975 0.000037705 - 2.364593362
157 RY*(1)H11 976 0.000906341 - 0.970914609
158 RY*(2)H11 977 0.000116097 - 2.138035695
159 RY*(3)H11 978 0.000087410 - 2.066838911
160 RY*(4)H11 979 0.000039653 - 1.821884013
161 RY*(5)H11 980 0.000045882 - 2.003241180
162 RY*(1)H12 981 0.001290705 - 0.729166201
163 RY*(2)H12 982 0.000217663 - 1.899027621
164 RY*(3)H12 983 0.000128364 - 1.844969609
165 RY*(4)H12 984 0.000046786 - 1.920536243
166 RY*(5)H12 985 0.000037705 - 2.364593362
167 RY*(1)H13 986 0.001034307 - 0.681876577
168 RY*(2)H13 987 0.000128066 - 1.901886780
169 RY*(3)H13 988 0.000098785 - 2.061616733
170 RY*(4)H13 989 0.000072015 - 2.182201330
171 RY*(5)H13 990 0.000048510 - 2.274551112
172 RY*(1)H14 991 0.000271726 - 1.048083065
173 RY*(2)H14 992 0.000134302 - 1.853536124
174 RY*(3)H14 993 0.000113619 - 1.781004982
175 RY*(4)H14 994 0.000051087 - 1.981119439
176 RY*(5)H14 995 0.000010756 - 2.155706751
177 RY*(1)H15 996 0.000511215 - 0.719722840
178 RY*(2)H15 997 0.000144159 - 1.870455308
179 RY*(3)H15 998 0.000115633 - 1.802795103
180 RY*(4)H15 999 0.000061455 - 1.985362862
181 RY*(5)H15 1000 0.000031774 - 2.416191156
182 RY*(1)H16 1001 0.000439297 - 0.832068200
183 RY*(2)H16 1002 0.000147447 - 1.855097194
184 RY*(3)H16 1003 0.000116326 - 1.804515252
185 RY*(4)H16 1004 0.000051121 - 1.963566234
186 RY*(5)H16 1005 0.000023898 - 2.358967488
187 BD*(1)C1-C2 0.007210600 - 0.180089161
188 BD*(1)C1-H14 0.003628336 - 0.243306362
189 BD*(1)C1-H15 0.004766427 - 0.232843831
190 BD*(1)C1-H16 0.005624839 - 0.234324039
191 BD*(1)C2-C3 0.016433325 - 0.252280997
192 BD*(1)C2-H12 0.013736424 - 0.115958416
193 BD*(1)C2-H13 0.018337662 - 0.193693957
194 BD*(1)C3-C4 0.016433325 - 0.252280997
195 BD*(1)C3-H11 0.020401429 - 0.199190427
196 BD*(1)C4-C5 0.007210600 - 0.180089161
197 BD*(1)C4-H9 0.018337662 - 0.193693957
198 BD*(1)C4-H10 0.013736424 - 0.115958417
199 BD*(1)C5-H6 0.003628336 - 0.243306362
200 BD*(1)C5-H7 0.004766427 - 0.232843831
201 BD*(1)C5-H8 0.005624839 - 0.234324039

Quote

THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE