WebMO Job Summary

128777: C4H4O furan C2v (MP2), Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method MP2
Stoichiometry C4H4O
Symmetry C2V
Basis 6-311+G(2d,p)
RHF Energy -228.688939231 Hartree
MP2 Energy -229.4812795714 Hartree
Dipole Moment 0.8335 Debye
Server class (129564)
CPU time 12.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.4832284 0.31632645008
b 9.2189207 0.30751009420
c 4.6746034 0.15592798535

Partial Charges

Atom Symbol Charge
1 C -0.112753  
2 H 0.106800  
3 C 0.095019  
4 H 0.130649  
5 O -0.439428  
6 C 0.095019  
7 C -0.112753  
8 H 0.106800  
9 H 0.130649  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -20.6258
2 B2 2 - -11.29108
3 A1 2 - -11.29103
4 A1 2 - -11.23412
5 B2 2 - -11.23312
6 A1 2 - -1.45926
7 A1 2 - -1.08582
8 B2 2 - -1.00473
9 B2 2 - -0.80816
10 A1 2 - -0.78342
11 A1 2 - -0.74067
12 B1 2 - -0.63198
13 B2 2 - -0.61162
14 B2 2 - -0.5772
15 A1 2 - -0.56915
16 A1 2 - -0.54278
17 B1 2 - -0.39811
18 A2 2 - -0.31823
19 A1 0 - 0.06893
20 B2 0 - 0.07778
21 A1 0 - 0.08247
22 B2 0 - 0.09744
23 B1 0 - 0.10393
24 A1 0 - 0.11966
25 B1 0 - 0.12973
26 A1 0 - 0.15053
27 A2 0 - 0.15189
28 B2 0 - 0.15464
29 A2 0 - 0.15534
30 A1 0 - 0.16484
31 B1 0 - 0.19521
32 B2 0 - 0.20663
33 B2 0 - 0.22339
34 A1 0 - 0.22464
35 B2 0 - 0.2678
36 A2 0 - 0.26963
37 A1 0 - 0.28664
38 A1 0 - 0.31186
39 B2 0 - 0.31821
40 B2 0 - 0.32651
41 B1 0 - 0.35408
42 A1 0 - 0.36261
43 A1 0 - 0.38007
44 B2 0 - 0.3935
45 A1 0 - 0.41923
46 B2 0 - 0.42438
47 A1 0 - 0.50162
48 B2 0 - 0.58022
49 A1 0 - 0.60158
50 B2 0 - 0.60783
51 A1 0 - 0.65041
52 B1 0 - 0.65442
53 B2 0 - 0.67357
54 A2 0 - 0.71125
55 A1 0 - 0.73786
56 B1 0 - 0.7545
57 B2 0 - 0.76167
58 B1 0 - 0.77162
59 A1 0 - 0.78148
60 A2 0 - 0.81306
61 A1 0 - 0.86165
62 B2 0 - 0.89097
63 B1 0 - 0.90281
64 B2 0 - 0.92271
65 A1 0 - 0.93729
66 A1 0 - 0.95065
67 A2 0 - 0.95768
68 B2 0 - 0.96348
69 B2 0 - 0.9898
70 B2 0 - 1.02011
71 A2 0 - 1.07599
72 A1 0 - 1.08078
73 B1 0 - 1.12524
74 A1 0 - 1.18403
75 B2 0 - 1.21745
76 A1 0 - 1.27863
77 B1 0 - 1.32978
78 B2 0 - 1.35015
79 B1 0 - 1.36749
80 A1 0 - 1.3989
81 A2 0 - 1.40538
82 A1 0 - 1.42486
83 A2 0 - 1.47158
84 B2 0 - 1.51747
85 A1 0 - 1.5327
86 B2 0 - 1.55342
87 A1 0 - 1.62013
88 B2 0 - 1.64641
89 A1 0 - 1.69599
90 B2 0 - 1.69813
91 B2 0 - 1.74731
92 A1 0 - 1.85001
93 B2 0 - 1.86727
94 B1 0 - 1.91549
95 B1 0 - 2.01602
96 A1 0 - 2.06857
97 A2 0 - 2.08364
98 A2 0 - 2.23535
99 B1 0 - 2.35018
100 A2 0 - 2.41613
101 A1 0 - 2.42995
102 B2 0 - 2.5238
103 A1 0 - 2.55219
104 A1 0 - 2.67968
105 B2 0 - 2.68006
106 B2 0 - 2.73129
107 A1 0 - 2.81327
108 B2 0 - 2.96575
109 B2 0 - 3.0025
110 A1 0 - 3.04015
111 A1 0 - 3.08753
112 B1 0 - 3.11299
113 B2 0 - 3.14035
114 A2 0 - 3.17613
115 A1 0 - 3.2149
116 B1 0 - 3.21692
117 A2 0 - 3.38065
118 A1 0 - 3.39234
119 B1 0 - 3.44955
120 A1 0 - 3.47629
121 B2 0 - 3.49636
122 A2 0 - 3.56831
123 B1 0 - 3.59043
124 B2 0 - 3.60475
125 A1 0 - 3.71431
126 B1 0 - 3.72188
127 A2 0 - 3.74154
128 A1 0 - 3.8686
129 B2 0 - 3.87474
130 B2 0 - 3.91553
131 A2 0 - 3.93645
132 A1 0 - 3.95304
133 B1 0 - 3.96369
134 B2 0 - 4.00506
135 A2 0 - 4.01098
136 A1 0 - 4.04249
137 B2 0 - 4.07689
138 A1 0 - 4.0795
139 B2 0 - 4.08767
140 B2 0 - 4.30211
141 A1 0 - 4.30456
142 A1 0 - 4.43139
143 B2 0 - 4.44304
144 B2 0 - 4.85681
145 A1 0 - 5.00417
146 B2 0 - 5.34046
147 B1 0 - 5.54074
148 A1 0 - 6.03331
149 B2 0 - 6.48528
150 B1 0 - 7.47184
151 A2 0 - 7.48832
152 A1 0 - 7.6077
153 A1 0 - 7.8799
154 B2 0 - 7.97404
155 A1 0 - 24.88978
156 B2 0 - 25.09923
157 A1 0 - 25.24781
158 B2 0 - 25.26724
159 A1 0 - 51.65512
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.30530  
2 H 0.21070  
3 C 0.18513  
4 H 0.18706  
5 O -0.55518  
6 C 0.18513  
7 C -0.30530  
8 H 0.21070  
9 H 0.18706  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999213471 - -11.080131672
2 C1 Val(2S) 0.966286661 - -0.176223024
3 C1 Ryd(3S) 0.001318367 - 1.118014767
4 C1 Ryd(4S) 0.000088670 - 1.482878237
5 C1 Ryd(5S) 0.000007617 - 22.893387104
6 C1 Val(2p) 1.084872180 - -0.083769632
7 C1 Ryd(4p) 0.004045320 - 0.650186263
8 C1 Ryd(3p) 0.000254777 - 0.400029674
9 C1 Ryd(5p) 0.000059528 - 3.136614913
10 C1 Val(2p) 1.086744145 - -0.046927866
11 C1 Ryd(4p) 0.004577010 - 1.016378668
12 C1 Ryd(3p) 0.000368349 - 0.509656807
13 C1 Ryd(5p) 0.000195388 - 3.740543843
14 C1 Val(2p) 1.141975857 - -0.066504106
15 C1 Ryd(4p) 0.005651801 - 1.209681433
16 C1 Ryd(3p) 0.000425146 - 0.529666536
17 C1 Ryd(5p) 0.000162523 - 3.758760265
18 C1 Ryd(3d) 0.000337495 - 1.670616665
19 C1 Ryd(4d) 0.000060987 - 3.250316517
20 C1 Ryd(3d) 0.001619200 - 1.664078144
21 C1 Ryd(4d) 0.000058040 - 3.241151069
22 C1 Ryd(3d) 0.001289312 - 2.315642519
23 C1 Ryd(4d) 0.000504731 - 3.758021463
24 C1 Ryd(3d) 0.002472259 - 2.139004348
25 C1 Ryd(4d) 0.000102272 - 3.529530509
26 C1 Ryd(3d) 0.002373522 - 2.482018544
27 C1 Ryd(4d) 0.000233988 - 3.690189124
28 H2 Val(1S) 0.788038851 - 0.119729881
29 H2 Ryd(2S) 0.000268289 - 0.930241072
30 H2 Ryd(3S) 0.000193655 - 2.284407023
31 H2 Ryd(2p) 0.000221349 - 2.201862267
32 H2 Ryd(2p) 0.000243732 - 2.885535903
33 H2 Ryd(2p) 0.000336728 - 2.999779739
34 C3 Cor(1S) 1.999139609 - -11.156587957
35 C3 Val(2S) 0.927544963 - -0.180289883
36 C3 Ryd(3S) 0.001295182 - 1.165091290
37 C3 Ryd(4S) 0.000148108 - 1.613262007
38 C3 Ryd(5S) 0.000010992 - 22.653852871
39 C3 Val(2p) 1.016006434 - -0.087104925
40 C3 Ryd(4p) 0.005346401 - 0.719806419
41 C3 Ryd(3p) 0.000463338 - 0.476904928
42 C3 Ryd(5p) 0.000125343 - 2.893130425
43 C3 Val(2p) 0.904311856 - 0.014289760
44 C3 Ryd(4p) 0.004795376 - 1.366716303
45 C3 Ryd(3p) 0.000387361 - 0.755471926
46 C3 Ryd(5p) 0.000148561 - 3.135991403
47 C3 Val(2p) 0.936616307 - -0.015755450
48 C3 Ryd(4p) 0.008242276 - 1.114620130
49 C3 Ryd(3p) 0.000944895 - 0.650206455
50 C3 Ryd(5p) 0.000325887 - 3.097595004
51 C3 Ryd(3d) 0.000397596 - 1.901755335
52 C3 Ryd(4d) 0.000117815 - 2.910504652
53 C3 Ryd(3d) 0.001348056 - 2.004528253
54 C3 Ryd(4d) 0.000036059 - 2.925631206
55 C3 Ryd(3d) 0.002897603 - 2.773622402
56 C3 Ryd(4d) 0.000267360 - 3.519045650
57 C3 Ryd(3d) 0.001758983 - 2.301935089
58 C3 Ryd(4d) 0.000122777 - 3.292038758
59 C3 Ryd(3d) 0.001833836 - 2.737440821
60 C3 Ryd(4d) 0.000237890 - 3.378860798
61 H4 Val(1S) 0.811794350 - 0.084239403
62 H4 Ryd(2S) 0.000233337 - 0.958280658
63 H4 Ryd(3S) 0.000177724 - 2.208841436
64 H4 Ryd(2p) 0.000166128 - 2.162959181
65 H4 Ryd(2p) 0.000392737 - 3.097870694
66 H4 Ryd(2p) 0.000173507 - 2.759970674
67 O5 Cor(1S) 1.999752747 - -20.399923328
68 O5 Val(2S) 1.597908779 - -1.129521416
69 O5 Ryd(3S) 0.002577055 - 0.879869603
70 O5 Ryd(4S) 0.000088482 - 1.459867978
71 O5 Ryd(5S) 0.000000276 - 51.298915003
72 O5 Val(2p) 1.761915405 - -0.473460650
73 O5 Ryd(3p) 0.003152804 - 0.716313725
74 O5 Ryd(4p) 0.000166235 - 1.048460187
75 O5 Ryd(5p) 0.000012364 - 5.466117820
76 O5 Val(2p) 1.403422712 - -0.386483588
77 O5 Ryd(3p) 0.001477083 - 1.303640515
78 O5 Ryd(4p) 0.000268910 - 1.331602232
79 O5 Ryd(5p) 0.000044285 - 5.557899993
80 O5 Val(2p) 1.762187148 - -0.510328594
81 O5 Ryd(3p) 0.004058798 - 0.818670203
82 O5 Ryd(4p) 0.000291288 - 1.121328652
83 O5 Ryd(5p) 0.000081873 - 5.697561374
84 O5 Ryd(3d) 0.000187846 - 2.033002786
85 O5 Ryd(4d) 0.000094970 - 7.454700357
86 O5 Ryd(3d) 0.003395186 - 1.988545716
87 O5 Ryd(4d) 0.000003100 - 7.427439190
88 O5 Ryd(3d) 0.007824394 - 2.659513185
89 O5 Ryd(4d) 0.000055911 - 7.772587922
90 O5 Ryd(3d) 0.001969011 - 2.192950193
91 O5 Ryd(4d) 0.000040279 - 7.546361846
92 O5 Ryd(3d) 0.004084704 - 2.140089960
93 O5 Ryd(4d) 0.000118625 - 7.585458983
94 C6 Cor(1S) 1.999139609 - -11.156587957
95 C6 Val(2S) 0.927544963 - -0.180289883
96 C6 Ryd(3S) 0.001295182 - 1.165091290
97 C6 Ryd(4S) 0.000148108 - 1.613261912
98 C6 Ryd(5S) 0.000010992 - 22.653852965
99 C6 Val(2p) 1.016006434 - -0.087104925
100 C6 Ryd(4p) 0.005346401 - 0.719806419
101 C6 Ryd(3p) 0.000463338 - 0.476904928
102 C6 Ryd(5p) 0.000125343 - 2.893130425
103 C6 Val(2p) 0.904311856 - 0.014289760
104 C6 Ryd(4p) 0.004795376 - 1.366716303
105 C6 Ryd(3p) 0.000387361 - 0.755471926
106 C6 Ryd(5p) 0.000148561 - 3.135991403
107 C6 Val(2p) 0.936616307 - -0.015755450
108 C6 Ryd(4p) 0.008242276 - 1.114620130
109 C6 Ryd(3p) 0.000944895 - 0.650206455
110 C6 Ryd(5p) 0.000325887 - 3.097595004
111 C6 Ryd(3d) 0.000397596 - 1.901755335
112 C6 Ryd(4d) 0.000117815 - 2.910504652
113 C6 Ryd(3d) 0.001348056 - 2.004528253
114 C6 Ryd(4d) 0.000036059 - 2.925631206
115 C6 Ryd(3d) 0.002897603 - 2.773622402
116 C6 Ryd(4d) 0.000267360 - 3.519045650
117 C6 Ryd(3d) 0.001758983 - 2.301935089
118 C6 Ryd(4d) 0.000122777 - 3.292038758
119 C6 Ryd(3d) 0.001833836 - 2.737440821
120 C6 Ryd(4d) 0.000237890 - 3.378860798
121 C7 Cor(1S) 1.999213471 - -11.080131672
122 C7 Val(2S) 0.966286661 - -0.176223024
123 C7 Ryd(3S) 0.001318367 - 1.118014764
124 C7 Ryd(4S) 0.000088670 - 1.482878158
125 C7 Ryd(5S) 0.000007617 - 22.893387185
126 C7 Val(2p) 1.084872180 - -0.083769632
127 C7 Ryd(4p) 0.004045320 - 0.650186263
128 C7 Ryd(3p) 0.000254777 - 0.400029674
129 C7 Ryd(5p) 0.000059528 - 3.136614913
130 C7 Val(2p) 1.086744145 - -0.046927866
131 C7 Ryd(4p) 0.004577010 - 1.016378668
132 C7 Ryd(3p) 0.000368349 - 0.509656807
133 C7 Ryd(5p) 0.000195388 - 3.740543843
134 C7 Val(2p) 1.141975857 - -0.066504106
135 C7 Ryd(4p) 0.005651801 - 1.209681433
136 C7 Ryd(3p) 0.000425146 - 0.529666536
137 C7 Ryd(5p) 0.000162523 - 3.758760265
138 C7 Ryd(3d) 0.000337495 - 1.670616665
139 C7 Ryd(4d) 0.000060987 - 3.250316517
140 C7 Ryd(3d) 0.001619200 - 1.664078144
141 C7 Ryd(4d) 0.000058040 - 3.241151069
142 C7 Ryd(3d) 0.001289312 - 2.315642519
143 C7 Ryd(4d) 0.000504731 - 3.758021463
144 C7 Ryd(3d) 0.002472259 - 2.139004348
145 C7 Ryd(4d) 0.000102272 - 3.529530509
146 C7 Ryd(3d) 0.002373522 - 2.482018544
147 C7 Ryd(4d) 0.000233988 - 3.690189124
148 H8 Val(1S) 0.788038851 - 0.119729881
149 H8 Ryd(2S) 0.000268289 - 0.930241072
150 H8 Ryd(3S) 0.000193655 - 2.284407023
151 H8 Ryd(2p) 0.000221349 - 2.201862267
152 H8 Ryd(2p) 0.000243732 - 2.885535903
153 H8 Ryd(2p) 0.000336728 - 2.999779739
154 H9 Val(1S) 0.811794350 - 0.084239403
155 H9 Ryd(2S) 0.000233337 - 0.958280658
156 H9 Ryd(3S) 0.000177724 - 2.208841435
157 H9 Ryd(2p) 0.000166128 - 2.162959181
158 H9 Ryd(2p) 0.000392737 - 3.097870694
159 H9 Ryd(2p) 0.000173507 - 2.759970674

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(H2) 1s(32.49%)p2.07(67.41%)d0.00(0.10%) 1.206483345 - -0.160231490
2 BD(1)H2(C1) 2s(99.94%)p0.00(0.06%) 0.788519968 - 0.122597810
3 BD(1)C1(C3) 1s(34.00%)p1.93(65.76%)d0.01(0.24%) 1.008168833 - -0.049570799
4 BD(1)C3(C1) 3s(41.45%)p1.41(58.33%)d0.01(0.21%) 0.990999982 - -0.047072823
5 BD(2)C1(C3) 1s(0.00%)p1.00(99.84%)d0.00(0.16%) 1.089442975 - -0.090601917
6 BD(2)C3(C1) 3s(0.00%)p1.00(99.89%)d0.00(0.11%) 1.020417786 - -0.093774345
7 BD(1)C1(C7) 1s(33.25%)p2.00(66.51%)d0.01(0.24%) 0.992758655 - -0.047166216
8 BD(1)C7(C1) 7s(33.25%)p2.00(66.51%)d0.01(0.24%) 0.992758655 - -0.047166216
9 BD(1)C3(H4) 3s(34.54%)p1.89(65.30%)d0.00(0.16%) 1.188051239 - -0.176351800
10 BD(1)H4(C3) 4s(99.94%)p0.00(0.06%) 0.812265667 - 0.086571586
11 BD(1)C3(O5) 3s(23.85%)p3.18(75.84%)d0.01(0.30%) 0.603001181 - 0.094968003
12 BD(1)O5(C3) 5s(32.33%)p2.08(67.28%)d0.01(0.39%) 1.402184769 - -0.611871749
13 BD(1)O5(C6) 5s(32.33%)p2.08(67.28%)d0.01(0.39%) 1.402184769 - -0.611871749
14 BD(1)C6(O5) 6s(23.85%)p3.18(75.84%)d0.01(0.30%) 0.603001181 - 0.094968003
15 BD(1)C6(C7) 6s(41.45%)p1.41(58.33%)d0.01(0.21%) 0.990999982 - -0.047072823
16 BD(1)C7(C6) 7s(34.00%)p1.93(65.76%)d0.01(0.24%) 1.008168833 - -0.049570799
17 BD(2)C6(C7) 6s(0.00%)p1.00(99.89%)d0.00(0.11%) 1.020417786 - -0.093774345
18 BD(2)C7(C6) 7s(0.00%)p1.00(99.84%)d0.00(0.16%) 1.089442975 - -0.090601917
19 BD(1)C6(H9) 6s(34.54%)p1.89(65.30%)d0.00(0.16%) 1.188051239 - -0.176351800
20 BD(1)H9(C6) 9s(99.94%)p0.00(0.06%) 0.812265667 - 0.086571586
21 BD(1)C7(H8) 7s(32.49%)p2.07(67.41%)d0.00(0.10%) 1.206483345 - -0.160231490
22 BD(1)H8(C7) 8s(99.94%)p0.00(0.06%) 0.788519968 - 0.122597810
23 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999215892 - -11.080456158
24 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999147698 - -11.156939924
25 CR(1)O5 s(100.00%) 1.999752570 - -20.400585105
26 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999147698 - -11.156939924
27 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999215892 - -11.080456158
28 LP(1)O5 s(35.35%)p1.82(64.51%)d0.00(0.14%) 1.976946699 - -0.806698428
29 LP(2)O5 s(0.00%)p1.00(99.81%)d0.00(0.19%) 1.765460936 - -0.476859829
30 RY*(1)C1 s(8.84%)p9.55(84.39%)d0.77(6.77%) 0.004467610 - 1.829277696
31 RY*(2)C1 s(0.00%)p1.00(77.03%)d0.30(22.97%) 0.001730825 - 0.947417973
32 RY*(3)C1 s(0.32%)p99.99(94.10%)d17.19(5.58%) 0.001439678 - 1.405134483
33 RY*(4)C1 s(27.16%)p1.32(35.82%)d1.36(37.02%) 0.000553379 - 1.943758645
34 RY*(5)C1 s(23.94%)p1.51(36.12%)d1.67(39.95%) 0.000463234 - 1.995911769
35 RY*(6)C1 s(19.44%)p0.89(17.31%)d3.25(63.26%) 0.000256355 - 1.556101730
36 RY*(7)C1 s(0.00%)p1.00(11.79%)d7.49(88.21%) 0.000133727 - 2.827881848
37 RY*(8)C1 s(32.45%)p0.99(32.18%)d1.09(35.37%) 0.000088385 - 2.436180332
38 RY*(9)C1 s(46.04%)p0.32(14.51%)d0.86(39.45%) 0.000031008 - 2.093475962
39 RY*(10)C1 s(9.13%)p4.38(40.00%)d5.57(50.87%) 0.000031349 - 2.501448682
40 RY*(11)C1 s(4.46%)p7.89(35.17%)d13.55(60.38%) 0.000027693 - 3.359326866
41 RY*(12)C1 s(8.24%)p6.87(56.59%)d4.27(35.16%) 0.000002898 - 3.567631786
42 RY*(13)C1 s(0.00%)p1.00(6.32%)d14.82(93.68%) 0.000000000 - 1.327154998
43 RY*(14)C1 s(90.65%)p0.04(3.49%)d0.06(5.86%) 0.000000040 - 21.217365769
44 RY*(15)C1 s(0.00%)p1.00(7.16%)d12.96(92.84%) 0.000000000 - 2.430563188
45 RY*(16)C1 s(0.00%)p1.00(0.28%)d99.99(99.72%) -0.000000000 - 2.802836526
46 RY*(17)C1 s(0.00%)p1.00(98.89%)d0.01(1.11%) 0.000000000 - 0.504017845
47 RY*(18)C1 s(17.71%)p1.08(19.15%)d3.57(63.14%) 0.000001265 - 3.278628666
48 RY*(19)C1 s(3.74%)p13.92(52.07%)d11.81(44.19%) 0.000000236 - 2.356825595
49 RY*(20)C1 s(3.76%)p1.78(6.70%)d23.78(89.53%) 0.000000003 - 3.567944537
50 RY*(21)C1 s(0.00%)p1.00(98.70%)d0.01(1.30%) 0.000000000 - 3.179953149
51 RY*(22)C1 s(4.38%)p16.59(72.73%)d5.22(22.89%) 0.000001231 - 1.031999645
52 RY*(1)H2 s(97.35%)p0.03(2.65%) 0.000274375 - 1.102490233
53 RY*(2)H2 s(0.00%)p1.00(100.00%) 0.000221349 - 2.201862267
54 RY*(3)H2 s(97.76%)p0.02(2.24%) 0.000198199 - 2.266146720
55 RY*(4)H2 s(2.52%)p38.73(97.48%) 0.000041220 - 2.806366551
56 RY*(5)H2 s(2.43%)p40.14(97.57%) 0.000047492 - 2.922092305
57 RY*(1)C3 s(2.82%)p30.05(84.66%)d4.44(12.52%) 0.004421776 - 1.232759645
58 RY*(2)C3 s(7.99%)p10.61(84.77%)d0.91(7.24%) 0.003427966 - 1.743419210
59 RY*(3)C3 s(0.00%)p1.00(85.32%)d0.17(14.68%) 0.002317824 - 0.684622491
60 RY*(4)C3 s(0.00%)p1.00(9.70%)d9.31(90.30%) 0.001105431 - 2.203397693
61 RY*(5)C3 s(1.54%)p46.81(72.05%)d17.16(26.41%) 0.000973002 - 1.128438329
62 RY*(6)C3 s(51.64%)p0.19(9.57%)d0.75(38.78%) 0.000604346 - 1.865221037
63 RY*(7)C3 s(16.54%)p1.89(31.28%)d3.15(52.17%) 0.000243391 - 3.361390746
64 RY*(8)C3 s(5.81%)p4.76(27.67%)d11.45(66.52%) 0.000095320 - 1.989124505
65 RY*(9)C3 s(21.23%)p0.96(20.31%)d2.75(58.46%) 0.000033027 - 1.965892683
66 RY*(10)C3 s(60.72%)p0.57(34.34%)d0.08(4.94%) 0.000003428 - 2.558948044
67 RY*(11)C3 s(0.00%)p1.00(90.82%)d0.10(9.18%) -0.000000000 - 0.579768175
68 RY*(12)C3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 2.987035117
69 RY*(13)C3 s(0.00%)p1.00(12.23%)d7.18(87.77%) 0.000000000 - 1.795498433
70 RY*(14)C3 s(0.00%)p1.00(0.78%)d99.99(99.22%) -0.000000000 - 2.793272099
71 RY*(15)C3 s(92.37%)p0.01(1.37%)d0.07(6.26%) 0.000000778 - 20.537091874
72 RY*(16)C3 s(0.00%)p1.00(1.27%)d77.44(98.73%) -0.000000000 - 2.795336632
73 RY*(17)C3 s(7.65%)p6.03(46.16%)d6.04(46.19%) 0.000007022 - 2.312683431
74 RY*(18)C3 s(11.17%)p1.71(19.14%)d6.24(69.70%) 0.000007607 - 4.313043821
75 RY*(19)C3 s(1.61%)p49.80(80.34%)d11.19(18.05%) 0.000004655 - 0.978040204
76 RY*(20)C3 s(5.07%)p0.87(4.42%)d17.87(90.52%) 0.000003444 - 3.520869989
77 RY*(21)C3 s(5.06%)p15.56(78.80%)d3.19(16.14%) 0.000002487 - 2.709063773
78 RY*(22)C3 s(8.94%)p0.63(5.64%)d9.56(85.43%) 0.000001472 - 3.286816632
79 RY*(1)H4 s(89.62%)p0.12(10.38%) 0.000252390 - 1.188802134
80 RY*(2)H4 s(95.24%)p0.05(4.76%) 0.000187398 - 2.363156234
81 RY*(3)H4 s(0.00%)p1.00(100.00%) 0.000166128 - 2.162959181
82 RY*(4)H4 s(12.62%)p6.92(87.38%) 0.000048145 - 2.463965437
83 RY*(5)H4 s(2.58%)p37.81(97.42%) 0.000018056 - 3.006707473
84 RY*(1)O5 s(6.30%)p14.38(90.61%)d0.49(3.09%) 0.003797525 - 1.251042061
85 RY*(2)O5 s(0.00%)p1.00(95.98%)d0.04(4.02%) 0.003184157 - 0.665558838
86 RY*(3)O5 s(62.58%)p0.09(5.85%)d0.50(31.57%) 0.000555866 - 1.425546136
87 RY*(4)O5 s(0.00%)p1.00(83.81%)d0.19(16.19%) 0.000449956 - 2.093521604
88 RY*(5)O5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000282816 - 3.997181827
89 RY*(6)O5 s(5.85%)p5.70(33.33%)d10.40(60.82%) 0.000218097 - 2.297581307
90 RY*(7)O5 s(0.00%)p1.00(39.10%)d1.56(60.90%) 0.000072000 - 2.554421296
91 RY*(8)O5 s(21.97%)p0.80(17.68%)d2.75(60.35%) 0.000048430 - 1.849322151
92 RY*(9)O5 s(0.40%)p99.99(52.70%)d99.99(46.89%) 0.000012354 - 1.512549000
93 RY*(10)O5 s(0.00%)p1.00(99.70%)d0.00(0.30%) 0.000020824 - 5.276067469
94 RY*(11)O5 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 5.466246688
95 RY*(12)O5 s(4.52%)p21.10(95.44%)d0.01(0.03%) 0.000004297 - 5.681900854
96 RY*(13)O5 s(97.27%)p0.01(1.11%)d0.02(1.62%) 0.000000751 - 1.366128307
97 RY*(14)O5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 5.490521316
98 RY*(15)O5 s(0.00%)p1.00(4.14%)d23.16(95.86%) 0.000000000 - 1.996289204
99 RY*(16)O5 s(0.00%)p1.00(0.09%)d99.99(99.91%) 0.000000000 - 7.415598434
100 RY*(17)O5 s(0.00%)p1.00(63.96%)d0.56(36.04%) 0.000000001 - 1.502052615
101 RY*(18)O5 s(0.00%)p1.00(13.98%)d6.15(86.02%) 0.000003139 - 7.198035468
102 RY*(19)O5 s(99.90%)p0.00(0.05%)d0.00(0.05%) 0.000000002 - 51.269971789
103 RY*(20)O5 s(0.66%)p0.93(0.61%)d99.99(98.74%) 0.000000012 - 7.277830812
104 RY*(21)O5 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000000 - 1.106582653
105 RY*(22)O5 s(0.53%)p5.62(2.98%)d99.99(96.48%) 0.000000301 - 6.815116878
106 RY*(1)C6 s(2.82%)p30.05(84.66%)d4.44(12.52%) 0.004421776 - 1.232759645
107 RY*(2)C6 s(7.99%)p10.61(84.77%)d0.91(7.24%) 0.003427966 - 1.743419210
108 RY*(3)C6 s(0.00%)p1.00(85.32%)d0.17(14.68%) 0.002317824 - 0.684622491
109 RY*(4)C6 s(0.00%)p1.00(9.70%)d9.31(90.30%) 0.001105431 - 2.203397693
110 RY*(5)C6 s(1.54%)p46.81(72.05%)d17.16(26.41%) 0.000973002 - 1.128438328
111 RY*(6)C6 s(51.64%)p0.19(9.57%)d0.75(38.78%) 0.000604346 - 1.865221037
112 RY*(7)C6 s(16.54%)p1.89(31.28%)d3.15(52.17%) 0.000243391 - 3.361390717
113 RY*(8)C6 s(5.81%)p4.76(27.67%)d11.45(66.52%) 0.000095320 - 1.989124512
114 RY*(9)C6 s(21.23%)p0.96(20.31%)d2.75(58.46%) 0.000033027 - 1.965892573
115 RY*(10)C6 s(60.72%)p0.57(34.34%)d0.08(4.94%) 0.000003428 - 2.558948149
116 RY*(11)C6 s(0.00%)p1.00(90.82%)d0.10(9.18%) 0.000000000 - 0.579768175
117 RY*(12)C6 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 2.987035117
118 RY*(13)C6 s(0.00%)p1.00(12.23%)d7.18(87.77%) -0.000000000 - 1.795498433
119 RY*(14)C6 s(0.00%)p1.00(0.78%)d99.99(99.22%) 0.000000000 - 2.793272099
120 RY*(15)C6 s(92.37%)p0.01(1.37%)d0.07(6.26%) 0.000000778 - 20.537091857
121 RY*(16)C6 s(0.00%)p1.00(1.27%)d77.44(98.73%) -0.000000000 - 2.795336632
122 RY*(17)C6 s(7.65%)p6.03(46.16%)d6.04(46.19%) 0.000007022 - 2.312683437
123 RY*(18)C6 s(11.17%)p1.71(19.14%)d6.24(69.70%) 0.000007607 - 4.313043874
124 RY*(19)C6 s(1.61%)p49.80(80.34%)d11.19(18.05%) 0.000004655 - 0.978040205
125 RY*(20)C6 s(5.07%)p0.87(4.42%)d17.87(90.52%) 0.000003444 - 3.520869982
126 RY*(21)C6 s(5.06%)p15.56(78.80%)d3.19(16.14%) 0.000002487 - 2.709063779
127 RY*(22)C6 s(8.94%)p0.63(5.64%)d9.56(85.43%) 0.000001472 - 3.286816619
128 RY*(1)C7 s(8.84%)p9.55(84.39%)d0.77(6.77%) 0.004467610 - 1.829277696
129 RY*(2)C7 s(0.00%)p1.00(77.03%)d0.30(22.97%) 0.001730825 - 0.947417973
130 RY*(3)C7 s(0.32%)p99.99(94.10%)d17.19(5.58%) 0.001439678 - 1.405134483
131 RY*(4)C7 s(27.16%)p1.32(35.82%)d1.36(37.02%) 0.000553379 - 1.943758638
132 RY*(5)C7 s(23.94%)p1.51(36.12%)d1.67(39.95%) 0.000463234 - 1.995911773
133 RY*(6)C7 s(19.44%)p0.89(17.31%)d3.25(63.26%) 0.000256355 - 1.556101729
134 RY*(7)C7 s(0.00%)p1.00(11.79%)d7.49(88.21%) 0.000133727 - 2.827881848
135 RY*(8)C7 s(32.45%)p0.99(32.18%)d1.09(35.37%) 0.000088385 - 2.436180192
136 RY*(9)C7 s(46.04%)p0.32(14.51%)d0.86(39.45%) 0.000031008 - 2.093475929
137 RY*(10)C7 s(9.13%)p4.38(40.00%)d5.57(50.87%) 0.000031349 - 2.501448752
138 RY*(11)C7 s(4.46%)p7.89(35.17%)d13.55(60.38%) 0.000027693 - 3.359326855
139 RY*(12)C7 s(8.24%)p6.87(56.59%)d4.27(35.16%) 0.000002898 - 3.567631802
140 RY*(13)C7 s(0.00%)p1.00(6.32%)d14.82(93.68%) 0.000000000 - 1.327154998
141 RY*(14)C7 s(90.65%)p0.04(3.49%)d0.06(5.86%) 0.000000040 - 21.217365797
142 RY*(15)C7 s(0.00%)p1.00(7.16%)d12.96(92.84%) -0.000000000 - 2.430563188
143 RY*(16)C7 s(0.00%)p1.00(0.28%)d99.99(99.72%) -0.000000000 - 2.802836526
144 RY*(17)C7 s(0.00%)p1.00(98.89%)d0.01(1.11%) 0.000000000 - 0.504017845
145 RY*(18)C7 s(17.71%)p1.08(19.15%)d3.57(63.14%) 0.000001265 - 3.278628697
146 RY*(19)C7 s(3.74%)p13.92(52.07%)d11.81(44.19%) 0.000000236 - 2.356825601
147 RY*(20)C7 s(3.76%)p1.78(6.70%)d23.78(89.53%) 0.000000003 - 3.567944558
148 RY*(21)C7 s(0.00%)p1.00(98.70%)d0.01(1.30%) 0.000000000 - 3.179953149
149 RY*(22)C7 s(4.38%)p16.59(72.73%)d5.22(22.89%) 0.000001231 - 1.031999661
150 RY*(1)H8 s(97.35%)p0.03(2.65%) 0.000274375 - 1.102490234
151 RY*(2)H8 s(0.00%)p1.00(100.00%) 0.000221349 - 2.201862267
152 RY*(3)H8 s(97.76%)p0.02(2.24%) 0.000198199 - 2.266146719
153 RY*(4)H8 s(2.52%)p38.73(97.48%) 0.000041220 - 2.806366551
154 RY*(5)H8 s(2.43%)p40.14(97.57%) 0.000047492 - 2.922092305
155 RY*(1)H9 s(89.62%)p0.12(10.38%) 0.000252390 - 1.188802133
156 RY*(2)H9 s(95.24%)p0.05(4.76%) 0.000187398 - 2.363156234
157 RY*(3)H9 s(0.00%)p1.00(100.00%) 0.000166128 - 2.162959181
158 RY*(4)H9 s(12.62%)p6.92(87.38%) 0.000048145 - 2.463965437
159 RY*(5)H9 s(2.58%)p37.81(97.42%) 0.000018056 - 3.006707474

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-H2 394, 395 1.985357741 - -0.722661686
2 BD(1)C1-C3 396, 397 1.987250878 - -0.955416743
3 BD(2)C1-C3 398, 399 1.896811804 - -0.364595459
4 BD(1)C1-C7 400, 401 1.976070407 - -0.878027886
5 BD(1)C3-H4 402, 403 1.987832163 - -0.748506075
6 BD(1)C3-O5 404, 405 1.991858112 - -1.146693083
7 BD(1)O5-C6 406, 407 1.991858112 - -1.146693083
8 BD(1)C6-C7 408, 409 1.987250878 - -0.955416743
9 BD(2)C6-C7 410, 411 1.896811804 - -0.364595459
10 BD(1)C6-H9 412, 413 1.987832163 - -0.748506075
11 BD(1)C7-H8 414, 415 1.985357741 - -0.722661686
12 CR(1)C1 416 1.999215892 - -11.080456158
13 CR(1)C3 417 1.999147698 - -11.156939924
14 CR(1)O5 418 1.999752570 - -20.400585105
15 CR(1)C6 419 1.999147698 - -11.156939924
16 CR(1)C7 420 1.999215892 - -11.080456158
17 LP(1)O5 421 1.976946699 - -0.806698428
18 LP(2)O5 422 1.765460936 - -0.476859829
19 RY*(1)C1 423 0.004467610 - 1.829277696
20 RY*(2)C1 424 0.001730825 - 0.947417973
21 RY*(3)C1 425 0.001439678 - 1.405134483
22 RY*(4)C1 426 0.000553379 - 1.943758645
23 RY*(5)C1 427 0.000463234 - 1.995911769
24 RY*(6)C1 428 0.000256355 - 1.556101730
25 RY*(7)C1 429 0.000133727 - 2.827881848
26 RY*(8)C1 430 0.000088385 - 2.436180332
27 RY*(9)C1 431 0.000031008 - 2.093475962
28 RY*(10)C1 432 0.000031349 - 2.501448682
29 RY*(11)C1 433 0.000027693 - 3.359326866
30 RY*(12)C1 434 0.000002898 - 3.567631786
31 RY*(13)C1 435 0.000000000 - 1.327154998
32 RY*(14)C1 436 0.000000040 - 21.217365769
33 RY*(15)C1 437 0.000000000 - 2.430563188
34 RY*(16)C1 438 -0.000000000 - 2.802836526
35 RY*(17)C1 439 0.000000000 - 0.504017845
36 RY*(18)C1 440 0.000001265 - 3.278628666
37 RY*(19)C1 441 0.000000236 - 2.356825595
38 RY*(20)C1 442 0.000000003 - 3.567944537
39 RY*(21)C1 443 0.000000000 - 3.179953149
40 RY*(22)C1 444 0.000001231 - 1.031999645
41 RY*(1)H2 445 0.000274375 - 1.102490233
42 RY*(2)H2 446 0.000221349 - 2.201862267
43 RY*(3)H2 447 0.000198199 - 2.266146720
44 RY*(4)H2 448 0.000041220 - 2.806366551
45 RY*(5)H2 449 0.000047492 - 2.922092305
46 RY*(1)C3 450 0.004421776 - 1.232759645
47 RY*(2)C3 451 0.003427966 - 1.743419210
48 RY*(3)C3 452 0.002317824 - 0.684622491
49 RY*(4)C3 453 0.001105431 - 2.203397693
50 RY*(5)C3 454 0.000973002 - 1.128438329
51 RY*(6)C3 455 0.000604346 - 1.865221037
52 RY*(7)C3 456 0.000243391 - 3.361390746
53 RY*(8)C3 457 0.000095320 - 1.989124505
54 RY*(9)C3 458 0.000033027 - 1.965892683
55 RY*(10)C3 459 0.000003428 - 2.558948044
56 RY*(11)C3 460 -0.000000000 - 0.579768175
57 RY*(12)C3 461 0.000000000 - 2.987035117
58 RY*(13)C3 462 0.000000000 - 1.795498433
59 RY*(14)C3 463 -0.000000000 - 2.793272099
60 RY*(15)C3 464 0.000000778 - 20.537091874
61 RY*(16)C3 465 0.000000000 - 2.795336632
62 RY*(17)C3 466 0.000007022 - 2.312683431
63 RY*(18)C3 467 0.000007607 - 4.313043821
64 RY*(19)C3 468 0.000004655 - 0.978040204
65 RY*(20)C3 469 0.000003444 - 3.520869989
66 RY*(21)C3 470 0.000002487 - 2.709063773
67 RY*(22)C3 471 0.000001472 - 3.286816632
68 RY*(1)H4 472 0.000252390 - 1.188802134
69 RY*(2)H4 473 0.000187398 - 2.363156234
70 RY*(3)H4 474 0.000166128 - 2.162959181
71 RY*(4)H4 475 0.000048145 - 2.463965437
72 RY*(5)H4 476 0.000018056 - 3.006707473
73 RY*(1)O5 477 0.003797525 - 1.251042061
74 RY*(2)O5 478 0.003184157 - 0.665558838
75 RY*(3)O5 479 0.000555866 - 1.425546136
76 RY*(4)O5 480 0.000449956 - 2.093521604
77 RY*(5)O5 481 0.000282816 - 3.997181827
78 RY*(6)O5 482 0.000218097 - 2.297581307
79 RY*(7)O5 483 0.000072000 - 2.554421296
80 RY*(8)O5 484 0.000048430 - 1.849322151
81 RY*(9)O5 485 0.000012354 - 1.512549000
82 RY*(10)O5 486 0.000020824 - 5.276067469
83 RY*(11)O5 487 0.000000000 - 5.466246688
84 RY*(12)O5 488 0.000004297 - 5.681900854
85 RY*(13)O5 489 0.000000751 - 1.366128307
86 RY*(14)O5 490 0.000000000 - 5.490521316
87 RY*(15)O5 491 0.000000000 - 1.996289204
88 RY*(16)O5 492 0.000000000 - 7.415598434
89 RY*(17)O5 493 0.000000001 - 1.502052615
90 RY*(18)O5 494 0.000003139 - 7.198035468
91 RY*(19)O5 495 0.000000002 - 51.269971789
92 RY*(20)O5 496 0.000000012 - 7.277830812
93 RY*(21)O5 497 0.000000000 - 1.106582653
94 RY*(22)O5 498 0.000000301 - 6.815116878
95 RY*(1)C6 499 0.004421776 - 1.232759645
96 RY*(2)C6 500 0.003427966 - 1.743419210
97 RY*(3)C6 501 0.002317824 - 0.684622491
98 RY*(4)C6 502 0.001105431 - 2.203397693
99 RY*(5)C6 503 0.000973002 - 1.128438328
100 RY*(6)C6 504 0.000604346 - 1.865221037
101 RY*(7)C6 505 0.000243391 - 3.361390717
102 RY*(8)C6 506 0.000095320 - 1.989124512
103 RY*(9)C6 507 0.000033027 - 1.965892573
104 RY*(10)C6 508 0.000003428 - 2.558948149
105 RY*(11)C6 509 0.000000000 - 0.579768175
106 RY*(12)C6 510 -0.000000000 - 2.987035117
107 RY*(13)C6 511 -0.000000000 - 1.795498433
108 RY*(14)C6 512 0.000000000 - 2.793272099
109 RY*(15)C6 513 0.000000778 - 20.537091857
110 RY*(16)C6 514 -0.000000000 - 2.795336632
111 RY*(17)C6 515 0.000007022 - 2.312683437
112 RY*(18)C6 516 0.000007607 - 4.313043874
113 RY*(19)C6 517 0.000004655 - 0.978040205
114 RY*(20)C6 518 0.000003444 - 3.520869982
115 RY*(21)C6 519 0.000002487 - 2.709063779
116 RY*(22)C6 520 0.000001472 - 3.286816619
117 RY*(1)C7 521 0.004467610 - 1.829277696
118 RY*(2)C7 522 0.001730825 - 0.947417973
119 RY*(3)C7 523 0.001439678 - 1.405134483
120 RY*(4)C7 524 0.000553379 - 1.943758638
121 RY*(5)C7 525 0.000463234 - 1.995911773
122 RY*(6)C7 526 0.000256355 - 1.556101729
123 RY*(7)C7 527 0.000133727 - 2.827881848
124 RY*(8)C7 528 0.000088385 - 2.436180192
125 RY*(9)C7 529 0.000031008 - 2.093475929
126 RY*(10)C7 530 0.000031349 - 2.501448752
127 RY*(11)C7 531 0.000027693 - 3.359326855
128 RY*(12)C7 532 0.000002898 - 3.567631802
129 RY*(13)C7 533 0.000000000 - 1.327154998
130 RY*(14)C7 534 0.000000040 - 21.217365797
131 RY*(15)C7 535 -0.000000000 - 2.430563188
132 RY*(16)C7 536 -0.000000000 - 2.802836526
133 RY*(17)C7 537 0.000000000 - 0.504017845
134 RY*(18)C7 538 0.000001265 - 3.278628697
135 RY*(19)C7 539 0.000000236 - 2.356825601
136 RY*(20)C7 540 0.000000003 - 3.567944558
137 RY*(21)C7 541 0.000000000 - 3.179953149
138 RY*(22)C7 542 0.000001231 - 1.031999661
139 RY*(1)H8 543 0.000274375 - 1.102490234
140 RY*(2)H8 544 0.000221349 - 2.201862267
141 RY*(3)H8 545 0.000198199 - 2.266146719
142 RY*(4)H8 546 0.000041220 - 2.806366551
143 RY*(5)H8 547 0.000047492 - 2.922092305
144 RY*(1)H9 548 0.000252390 - 1.188802133
145 RY*(2)H9 549 0.000187398 - 2.363156234
146 RY*(3)H9 550 0.000166128 - 2.162959181
147 RY*(4)H9 551 0.000048145 - 2.463965437
148 RY*(5)H9 552 0.000018056 - 3.006707474
149 BD*(1)C1-H2 0.009645572 - 0.685028006
150 BD*(1)C1-C3 0.011917936 - 0.858773121
151 BD*(2)C1-C3 0.213048957 - 0.180219197
152 BD*(1)C1-C7 0.009446902 - 0.783695454
153 BD*(1)C3-H4 0.012484741 - 0.658725860
154 BD*(1)C3-O5 0.013327838 - 0.629789337
155 BD*(1)O5-C6 0.013327838 - 0.629789337
156 BD*(1)C6-C7 0.011917936 - 0.858773122
157 BD*(2)C6-C7 0.213048957 - 0.180219197
158 BD*(1)C6-H9 0.012484741 - 0.658725860
159 BD*(1)C7-H8 0.009645572 - 0.685028006

Quote

A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR.