WebMO Job Summary

93500: p-anisaldehyde NBO, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C8H8O2
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -460.098684298 Hartree
Dipole Moment 4.9880 Debye
Server class (94261)
CPU time 34.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.6683479 0.15571932433
b 0.6943896 0.02316234386
c 0.6068230 0.02024143649

Partial Charges

Atom Symbol Charge
1 C -0.220629  
2 O -0.497040  
3 C 0.385660  
4 C -0.198015  
5 C -0.188724  
6 C 0.098738  
7 C -0.162884  
8 C -0.171034  
9 H 0.148616  
10 H 0.164763  
11 C 0.188195  
12 O -0.417449  
13 H 0.095329  
14 H 0.141076  
15 H 0.139017  
16 H 0.177288  
17 H 0.158547  
18 H 0.158547  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.19578
2 - 2 - -19.13504
3 - 2 - -10.26747
4 - 2 - -10.26635
5 - 2 - -10.25433
6 - 2 - -10.21071
7 - 2 - -10.20306
8 - 2 - -10.20248
9 - 2 - -10.19763
10 - 2 - -10.19599
11 - 2 - -1.082
12 - 2 - -1.02978
13 - 2 - -0.86532
14 - 2 - -0.77767
15 - 2 - -0.76051
16 - 2 - -0.71916
17 - 2 - -0.63386
18 - 2 - -0.62541
19 - 2 - -0.57249
20 - 2 - -0.54569
21 - 2 - -0.5026
22 - 2 - -0.48302
23 - 2 - -0.48222
24 - 2 - -0.45812
25 - 2 - -0.44097
26 - 2 - -0.43423
27 - 2 - -0.41446
28 - 2 - -0.40232
29 - 2 - -0.39408
30 - 2 - -0.37706
31 - 2 - -0.36937
32 - 2 - -0.33907
33 - 2 - -0.32651
34 - 2 - -0.26555
35 - 2 - -0.24717
36 - 2 - -0.23433
37 - 0 - -0.05114
38 - 0 - -0.01275
39 - 0 - 0.05163
40 - 0 - 0.0842
41 - 0 - 0.0975
42 - 0 - 0.11983
43 - 0 - 0.12696
44 - 0 - 0.14395
45 - 0 - 0.15469
46 - 0 - 0.16167
47 - 0 - 0.16843
48 - 0 - 0.17471
49 - 0 - 0.18859
50 - 0 - 0.23896
51 - 0 - 0.26049
52 - 0 - 0.27244
53 - 0 - 0.30948
54 - 0 - 0.34821
55 - 0 - 0.36165
56 - 0 - 0.37453
57 - 0 - 0.48016
58 - 0 - 0.49724
59 - 0 - 0.49977
60 - 0 - 0.51615
61 - 0 - 0.527
62 - 0 - 0.54742
63 - 0 - 0.55612
64 - 0 - 0.55705
65 - 0 - 0.56773
66 - 0 - 0.57832
67 - 0 - 0.58755
68 - 0 - 0.59053
69 - 0 - 0.61222
70 - 0 - 0.63749
71 - 0 - 0.64526
72 - 0 - 0.65598
73 - 0 - 0.6991
74 - 0 - 0.71029
75 - 0 - 0.72954
76 - 0 - 0.77427
77 - 0 - 0.80773
78 - 0 - 0.81389
79 - 0 - 0.8251
80 - 0 - 0.83237
81 - 0 - 0.8461
82 - 0 - 0.84622
83 - 0 - 0.85646
84 - 0 - 0.87593
85 - 0 - 0.90607
86 - 0 - 0.92213
87 - 0 - 0.94633
88 - 0 - 0.96651
89 - 0 - 0.98249
90 - 0 - 1.00331
91 - 0 - 1.00578
92 - 0 - 1.03289
93 - 0 - 1.03643
94 - 0 - 1.08096
95 - 0 - 1.10802
96 - 0 - 1.14946
97 - 0 - 1.1922
98 - 0 - 1.21067
99 - 0 - 1.23364
100 - 0 - 1.2565
101 - 0 - 1.31491
102 - 0 - 1.33399
103 - 0 - 1.36367
104 - 0 - 1.38007
105 - 0 - 1.39585
106 - 0 - 1.43125
107 - 0 - 1.44167
108 - 0 - 1.48312
109 - 0 - 1.49054
110 - 0 - 1.50845
111 - 0 - 1.54635
112 - 0 - 1.61493
113 - 0 - 1.67138
114 - 0 - 1.7253
115 - 0 - 1.76055
116 - 0 - 1.76363
117 - 0 - 1.80495
118 - 0 - 1.83219
119 - 0 - 1.85531
120 - 0 - 1.88476
121 - 0 - 1.92216
122 - 0 - 1.92412
123 - 0 - 1.96396
124 - 0 - 1.98548
125 - 0 - 2.02405
126 - 0 - 2.03891
127 - 0 - 2.05514
128 - 0 - 2.06825
129 - 0 - 2.09282
130 - 0 - 2.10606
131 - 0 - 2.1373
132 - 0 - 2.1393
133 - 0 - 2.23243
134 - 0 - 2.23462
135 - 0 - 2.29442
136 - 0 - 2.30297
137 - 0 - 2.31717
138 - 0 - 2.32451
139 - 0 - 2.3652
140 - 0 - 2.37555
141 - 0 - 2.51436
142 - 0 - 2.52125
143 - 0 - 2.54497
144 - 0 - 2.60673
145 - 0 - 2.6514
146 - 0 - 2.65574
147 - 0 - 2.67593
148 - 0 - 2.7339
149 - 0 - 2.75532
150 - 0 - 2.81777
151 - 0 - 2.89695
152 - 0 - 2.96855
153 - 0 - 2.97607
154 - 0 - 3.06312
155 - 0 - 3.19012
156 - 0 - 3.42135
157 - 0 - 3.91269
158 - 0 - 4.0321
159 - 0 - 4.08313
160 - 0 - 4.10834
161 - 0 - 4.16898
162 - 0 - 4.23891
163 - 0 - 4.30818
164 - 0 - 4.34891
165 - 0 - 4.48808
166 - 0 - 4.75138
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.31933  
2 O -0.51036  
3 C 0.34680  
4 C -0.32546  
5 C -0.17427  
6 C -0.19758  
7 C -0.16982  
8 C -0.27224  
9 H 0.25167  
10 H 0.25744  
11 C 0.38822  
12 O -0.53959  
13 H 0.13905  
14 H 0.23851  
15 H 0.24198  
16 H 0.23260  
17 H 0.20619  
18 H 0.20619  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999428197 - -10.144928586
2 C1 Val(2S) 1.101925795 - -0.293910591
3 C1 Ryd(3S) 0.001410274 - 1.131041422
4 C1 Ryd(4S) 0.000024863 - 4.172316471
5 C1 Val(2p) 0.884554356 - -0.087896008
6 C1 Ryd(3p) 0.003243230 - 0.530075301
7 C1 Val(2p) 1.092731136 - -0.110973566
8 C1 Ryd(3p) 0.002394452 - 0.733296523
9 C1 Val(2p) 1.226851505 - -0.113827591
10 C1 Ryd(3p) 0.000242835 - 0.577245510
11 C1 Ryd(3d) 0.001534536 - 2.086013842
12 C1 Ryd(3d) 0.001900623 - 2.130791512
13 C1 Ryd(3d) 0.000500252 - 1.775634855
14 C1 Ryd(3d) 0.001502512 - 2.084462235
15 C1 Ryd(3d) 0.001086909 - 2.087825796
16 O2 Cor(1S) 1.999737520 - -18.985906611
17 O2 Val(2S) 1.587701897 - -0.875321968
18 O2 Ryd(3S) 0.000801180 - 2.065948869
19 O2 Ryd(4S) 0.000059621 - 3.605808391
20 O2 Val(2p) 1.642937366 - -0.328356558
21 O2 Ryd(3p) 0.001918940 - 1.321668361
22 O2 Val(2p) 1.445567153 - -0.320310736
23 O2 Ryd(3p) 0.001297165 - 1.271192571
24 O2 Val(2p) 1.822614797 - -0.318859805
25 O2 Ryd(3p) 0.002260748 - 1.039399673
26 O2 Ryd(3d) 0.001333157 - 2.380434247
27 O2 Ryd(3d) 0.001249837 - 1.885172051
28 O2 Ryd(3d) 0.000814066 - 1.976290843
29 O2 Ryd(3d) 0.001301246 - 2.593983369
30 O2 Ryd(3d) 0.000766976 - 2.270113338
31 C3 Cor(1S) 1.998829568 - -10.131128530
32 C3 Val(2S) 0.836577695 - -0.153148714
33 C3 Ryd(3S) 0.001430705 - 1.191945248
34 C3 Ryd(4S) 0.000124295 - 3.857671035
35 C3 Val(2p) 1.087808228 - -0.060602652
36 C3 Ryd(3p) 0.005738031 - 0.940823581
37 C3 Val(2p) 0.758331128 - -0.026750701
38 C3 Ryd(3p) 0.007728571 - 0.968054181
39 C3 Val(2p) 0.949571128 - -0.124165645
40 C3 Ryd(3p) 0.000555591 - 0.638719863
41 C3 Ryd(3d) 0.001385636 - 2.501017513
42 C3 Ryd(3d) 0.000660859 - 1.898753192
43 C3 Ryd(3d) 0.002192359 - 1.946218186
44 C3 Ryd(3d) 0.001783155 - 2.410098705
45 C3 Ryd(3d) 0.000482318 - 2.340497454
46 C4 Cor(1S) 1.999020659 - -10.055867002
47 C4 Val(2S) 0.957952295 - -0.182038593
48 C4 Ryd(3S) 0.000682418 - 1.181796746
49 C4 Ryd(4S) 0.000054240 - 4.037288771
50 C4 Val(2p) 1.171936862 - -0.070261713
51 C4 Ryd(3p) 0.004141032 - 1.063414910
52 C4 Val(2p) 1.104032810 - -0.062406665
53 C4 Ryd(3p) 0.003856900 - 0.871073921
54 C4 Val(2p) 1.080277312 - -0.122667349
55 C4 Ryd(3p) 0.000883472 - 0.619691420
56 C4 Ryd(3d) 0.000823155 - 2.392233537
57 C4 Ryd(3d) 0.000390742 - 1.829538775
58 C4 Ryd(3d) 0.000405861 - 1.897573091
59 C4 Ryd(3d) 0.000553486 - 2.446773887
60 C4 Ryd(3d) 0.000453168 - 2.319668734
61 C5 Cor(1S) 1.999065387 - -10.060428375
62 C5 Val(2S) 0.950593308 - -0.173007052
63 C5 Ryd(3S) 0.000631841 - 1.313864133
64 C5 Ryd(4S) 0.000049678 - 3.918451349
65 C5 Val(2p) 1.161576823 - -0.060269063
66 C5 Ryd(3p) 0.004979244 - 1.017627967
67 C5 Val(2p) 1.095878538 - -0.052725392
68 C5 Ryd(3p) 0.004167294 - 0.860009886
69 C5 Val(2p) 0.954042969 - -0.114757771
70 C5 Ryd(3p) 0.000426199 - 0.610974118
71 C5 Ryd(3d) 0.000838227 - 2.375567242
72 C5 Ryd(3d) 0.000354987 - 1.835786304
73 C5 Ryd(3d) 0.000592699 - 1.891632851
74 C5 Ryd(3d) 0.000637560 - 2.424108127
75 C5 Ryd(3d) 0.000433740 - 2.305211229
76 C6 Cor(1S) 1.998958965 - -10.047242101
77 C6 Val(2S) 0.913012020 - -0.153294894
78 C6 Ryd(3S) 0.000908971 - 1.009722711
79 C6 Ryd(4S) 0.000071591 - 4.208639185
80 C6 Val(2p) 1.095213621 - -0.052274704
81 C6 Ryd(3p) 0.005273550 - 1.081867321
82 C6 Val(2p) 1.102741972 - -0.068854165
83 C6 Ryd(3p) 0.005340677 - 1.224821646
84 C6 Val(2p) 1.072780365 - -0.107040798
85 C6 Ryd(3p) 0.000689992 - 0.691701839
86 C6 Ryd(3d) 0.000626423 - 2.515613857
87 C6 Ryd(3d) 0.000528565 - 1.926401500
88 C6 Ryd(3d) 0.000303912 - 1.897681502
89 C6 Ryd(3d) 0.000788200 - 2.477303178
90 C6 Ryd(3d) 0.000342062 - 2.330860739
91 C7 Cor(1S) 1.999057299 - -10.052277692
92 C7 Val(2S) 0.956727520 - -0.165824281
93 C7 Ryd(3S) 0.000601705 - 1.268372632
94 C7 Ryd(4S) 0.000051172 - 3.976349484
95 C7 Val(2p) 1.173833928 - -0.053640966
96 C7 Ryd(3p) 0.005152362 - 1.033683112
97 C7 Val(2p) 1.091548321 - -0.041424397
98 C7 Ryd(3p) 0.005518540 - 0.859707372
99 C7 Val(2p) 0.934086035 - -0.105621600
100 C7 Ryd(3p) 0.000378317 - 0.621169374
101 C7 Ryd(3d) 0.000818034 - 2.390272240
102 C7 Ryd(3d) 0.000339531 - 1.833801647
103 C7 Ryd(3d) 0.000606992 - 1.910477044
104 C7 Ryd(3d) 0.000670779 - 2.424430830
105 C7 Ryd(3d) 0.000425208 - 2.315349514
106 C8 Cor(1S) 1.999032060 - -10.050296411
107 C8 Val(2S) 0.963417721 - -0.177253460
108 C8 Ryd(3S) 0.000844677 - 1.198235642
109 C8 Ryd(4S) 0.000052527 - 4.031950449
110 C8 Val(2p) 1.150550355 - -0.062113512
111 C8 Ryd(3p) 0.004608839 - 1.010954658
112 C8 Val(2p) 1.111146294 - -0.050450544
113 C8 Ryd(3p) 0.005199057 - 0.858142388
114 C8 Val(2p) 1.033978696 - -0.112812219
115 C8 Ryd(3p) 0.000704766 - 0.618357299
116 C8 Ryd(3d) 0.000865489 - 2.397514145
117 C8 Ryd(3d) 0.000380561 - 1.838180610
118 C8 Ryd(3d) 0.000465876 - 1.901511873
119 C8 Ryd(3d) 0.000547334 - 2.398362904
120 C8 Ryd(3d) 0.000447863 - 2.321275037
121 H9 Val(1S) 0.747133671 - 0.093853768
122 H9 Ryd(2S) 0.001192417 - 0.571289086
123 H10 Val(1S) 0.740479090 - 0.107103087
124 H10 Ryd(2S) 0.002079762 - 0.586190481
125 C11 Cor(1S) 1.999393217 - -10.142601270
126 C11 Val(2S) 0.922448701 - -0.193779098
127 C11 Ryd(3S) 0.006775167 - 1.209721889
128 C11 Ryd(4S) 0.000165941 - 3.585935052
129 C11 Val(2p) 0.952488790 - -0.024545606
130 C11 Ryd(3p) 0.011575222 - 0.943684983
131 C11 Val(2p) 0.954129350 - -0.014006340
132 C11 Ryd(3p) 0.007023712 - 0.633183569
133 C11 Val(2p) 0.751010914 - -0.113837023
134 C11 Ryd(3p) 0.000657707 - 0.563102824
135 C11 Ryd(3d) 0.001526997 - 2.522153635
136 C11 Ryd(3d) 0.000837091 - 2.073876018
137 C11 Ryd(3d) 0.000789273 - 1.975016699
138 C11 Ryd(3d) 0.002616978 - 2.512521097
139 C11 Ryd(3d) 0.000344067 - 2.300233084
140 O12 Cor(1S) 1.999820744 - -18.877275145
141 O12 Val(2S) 1.704352022 - -0.881398956
142 O12 Ryd(3S) 0.000855037 - 1.823186773
143 O12 Ryd(4S) 0.000044561 - 3.479737122
144 O12 Val(2p) 1.674090935 - -0.278398162
145 O12 Ryd(3p) 0.001271362 - 1.195303839
146 O12 Val(2p) 1.790043479 - -0.261833054
147 O12 Ryd(3p) 0.002255317 - 1.197558557
148 O12 Val(2p) 1.351948751 - -0.232993285
149 O12 Ryd(3p) 0.000556613 - 1.000487197
150 O12 Ryd(3d) 0.004469252 - 2.321628988
151 O12 Ryd(3d) 0.002986286 - 1.849402420
152 O12 Ryd(3d) 0.001360770 - 1.821461227
153 O12 Ryd(3d) 0.004183248 - 2.052885473
154 O12 Ryd(3d) 0.001354895 - 2.031342719
155 H13 Val(1S) 0.857640000 - 0.026749273
156 H13 Ryd(2S) 0.003311929 - 0.632804551
157 H14 Val(1S) 0.760059534 - 0.078759372
158 H14 Ryd(2S) 0.001429082 - 0.570672106
159 H15 Val(1S) 0.757152498 - 0.077245744
160 H15 Ryd(2S) 0.000865768 - 0.614745239
161 H16 Val(1S) 0.766894223 - 0.067712449
162 H16 Ryd(2S) 0.000502788 - 0.584897327
163 H17 Val(1S) 0.792105291 - 0.043008581
164 H17 Ryd(2S) 0.001704100 - 0.636867908
165 H18 Val(1S) 0.792105291 - 0.043008581
166 H18 Ryd(2S) 0.001704100 - 0.636867908

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(20.74%)p3.81(79.00%)d0.01(0.27%) 0.638035096 - -0.078720422
2 BD(1)O2(C1) 2s(28.32%)p2.53(71.61%)d0.00(0.06%) 1.363495790 - -0.473994335
3 BD(1)C1(H16) 1s(26.23%)p2.81(73.69%)d0.00(0.07%) 1.231558279 - -0.159540080
4 BD(1)H16(C1) 16s(100.00%) 0.766893727 - 0.068176555
5 BD(1)C1(H17) 1s(26.55%)p2.76(73.38%)d0.00(0.07%) 1.222162097 - -0.168011872
6 BD(1)H17(C1) 17s(100.00%) 0.792090801 - 0.045448378
7 BD(1)C1(H18) 1s(26.55%)p2.76(73.38%)d0.00(0.07%) 1.222162097 - -0.168011872
8 BD(1)H18(C1) 18s(100.00%) 0.792090801 - 0.045448378
9 BD(1)O2(C3) 2s(33.69%)p1.97(66.24%)d0.00(0.07%) 1.352782099 - -0.492605294
10 BD(1)C3(O2) 3s(24.98%)p2.99(74.80%)d0.01(0.22%) 0.667781076 - -0.052389214
11 BD(1)C3(C4) 3s(38.23%)p1.62(61.74%)d0.00(0.04%) 1.007133332 - -0.088123433
12 BD(1)C4(C3) 4s(33.82%)p1.96(66.14%)d0.00(0.05%) 1.002505316 - -0.080705353
13 BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.949451305 - -0.124314300
14 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.080710267 - -0.122857309
15 BD(1)C3(C8) 3s(36.61%)p1.73(63.36%)d0.00(0.04%) 1.012631267 - -0.085324872
16 BD(1)C8(C3) 8s(33.52%)p1.98(66.43%)d0.00(0.05%) 0.985498429 - -0.071151094
17 BD(1)C4(C5) 4s(35.95%)p1.78(64.02%)d0.00(0.04%) 1.000188044 - -0.062889611
18 BD(1)C5(C4) 5s(35.46%)p1.82(64.50%)d0.00(0.04%) 0.988979583 - -0.062162418
19 BD(1)C4(H15) 4s(30.19%)p2.31(69.76%)d0.00(0.05%) 1.234767202 - -0.153800895
20 BD(1)H15(C4) 15s(100.00%) 0.757151222 - 0.077954980
21 BD(1)C5(C6) 5s(35.33%)p1.83(64.63%)d0.00(0.04%) 0.987246222 - -0.055473955
22 BD(1)C6(C5) 6s(34.43%)p1.90(65.54%)d0.00(0.03%) 1.011361464 - -0.067836445
23 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.954172510 - -0.114255187
24 BD(2)C6(C5) 6s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.072795253 - -0.107298866
25 BD(1)C5(H14) 5s(29.18%)p2.43(70.77%)d0.00(0.05%) 1.235237215 - -0.151861798
26 BD(1)H14(C5) 14s(100.00%) 0.760053628 - 0.080247173
27 BD(1)C6(C7) 6s(34.18%)p1.92(65.79%)d0.00(0.03%) 1.018130620 - -0.072485555
28 BD(1)C7(C6) 7s(34.26%)p1.92(65.70%)d0.00(0.04%) 0.980128367 - -0.048955043
29 BD(1)C6(C11) 6s(31.36%)p2.19(68.61%)d0.00(0.04%) 1.083116967 - -0.124995788
30 BD(1)C11(C6) 11s(37.57%)p1.66(62.38%)d0.00(0.05%) 0.959132923 - -0.072364620
31 BD(1)C7(C8) 7s(35.68%)p1.80(64.28%)d0.00(0.04%) 0.991011699 - -0.051633820
32 BD(1)C8(C7) 8s(36.28%)p1.76(63.69%)d0.00(0.04%) 0.998910346 - -0.053889731
33 BD(2)C7(C8) 7s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.934333004 - -0.105122405
34 BD(2)C8(C7) 8s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.034483532 - -0.113158397
35 BD(1)C7(H10) 7s(30.02%)p2.33(69.93%)d0.00(0.05%) 1.254499363 - -0.143863146
36 BD(1)H10(C7) 10s(100.00%) 0.740467746 - 0.109214702
37 BD(1)C8(H9) 8s(30.17%)p2.31(69.78%)d0.00(0.05%) 1.244638448 - -0.146562957
38 BD(1)H9(C8) 9s(100.00%) 0.747130463 - 0.094977373
39 BD(1)C11(O12) 11s(31.34%)p2.19(68.54%)d0.00(0.12%) 0.686587189 - 0.036907911
40 BD(1)O12(C11) 12s(41.54%)p1.40(58.08%)d0.01(0.38%) 1.313543164 - -0.485308972
41 BD(2)C11(O12) 11s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.751990917 - -0.112636799
42 BD(2)O12(C11) 12s(0.00%)p1.00(99.68%)d0.00(0.32%) 1.356366059 - -0.233779794
43 BD(1)C11(H13) 11s(31.20%)p2.20(68.73%)d0.00(0.08%) 1.193868037 - -0.154855510
44 BD(1)H13(C11) 13s(100.00%) 0.857514924 - 0.032780206
45 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999424683 - -10.144814119
46 CR(1)O2 s(100.00%) 1.999737437 - -18.986537042
47 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998828713 - -10.131568716
48 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999021955 - -10.056414054
49 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999069645 - -10.060711332
50 CR(1)C6 s(100.00%) 1.998957910 - -10.047669984
51 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999061316 - -10.052577217
52 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999034253 - -10.050633115
53 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999396896 - -10.142675170
54 CR(1)O12 s(100.00%)p0.00(0.00%) 1.999819660 - -18.878320729
55 LP(1)O2 s(37.96%)p1.63(61.98%)d0.00(0.06%) 1.963623575 - -0.553228193
56 LP(2)O2 s(0.00%)p1.00(99.90%)d0.00(0.10%) 1.824361386 - -0.319641808
57 LP(1)O12 s(58.42%)p0.71(41.53%)d0.00(0.05%) 1.983355268 - -0.681140444
58 LP(2)O12 s(0.02%)p99.99(99.77%)d11.25(0.21%) 1.882605977 - -0.251400177
59 RY*(1)C1 s(20.19%)p2.50(50.41%)d1.46(29.40%) 0.002288943 - 1.144391080
60 RY*(2)C1 s(0.82%)p99.99(95.92%)d3.95(3.26%) 0.001594982 - 0.728535321
61 RY*(3)C1 s(0.00%)p1.00(0.54%)d99.99(99.46%) 0.001432596 - 1.965841486
62 RY*(4)C1 s(9.05%)p2.53(22.86%)d7.52(68.08%) 0.000387576 - 1.672472215
63 RY*(5)C1 s(0.00%)p1.00(95.47%)d0.05(4.53%) 0.000246782 - 0.601543630
64 RY*(6)C1 s(13.26%)p0.26(3.44%)d6.28(83.30%) 0.000028909 - 1.991498526
65 RY*(7)C1 s(58.79%)p0.45(26.64%)d0.25(14.58%) 0.000002218 - 1.109296168
66 RY*(8)C1 s(0.00%)p1.00(4.08%)d23.49(95.92%) 0.000001482 - 1.910718034
67 RY*(9)C1 s(96.88%)p0.01(1.03%)d0.02(2.10%) 0.000001818 - 4.060187233
68 RY*(10)C1 s(0.94%)p0.19(0.18%)d99.99(98.89%) 0.000003915 - 2.091781798
69 RY*(1)O2 s(19.84%)p3.59(71.18%)d0.45(8.98%) 0.002860674 - 1.138973760
70 RY*(2)O2 s(0.00%)p1.00(97.29%)d0.03(2.71%) 0.002317158 - 1.041730919
71 RY*(3)O2 s(12.00%)p6.11(73.33%)d1.22(14.67%) 0.000607036 - 1.745575022
72 RY*(4)O2 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000248604 - 1.986412824
73 RY*(5)O2 s(64.30%)p0.32(20.28%)d0.24(15.41%) 0.000167580 - 2.080020040
74 RY*(6)O2 s(34.46%)p0.61(20.98%)d1.29(44.56%) 0.000088495 - 2.774886905
75 RY*(7)O2 s(60.60%)p0.10(6.29%)d0.55(33.11%) 0.000039386 - 3.197645856
76 RY*(8)O2 s(5.32%)p1.29(6.87%)d16.51(87.81%) 0.000012110 - 2.349194993
77 RY*(9)O2 s(0.00%)p1.00(2.73%)d35.61(97.27%) 0.000012299 - 1.873500827
78 RY*(10)O2 s(3.50%)p0.35(1.24%)d27.20(95.26%) 0.000008039 - 2.219321561
79 RY*(1)C3 s(1.22%)p79.13(96.78%)d1.64(2.00%) 0.007249389 - 0.948971150
80 RY*(2)C3 s(0.06%)p99.99(85.48%)d99.99(14.46%) 0.004386878 - 1.218255446
81 RY*(3)C3 s(0.00%)p1.00(0.41%)d99.99(99.59%) 0.002351972 - 1.945077313
82 RY*(4)C3 s(54.30%)p0.02(1.00%)d0.82(44.70%) 0.001674920 - 1.827661191
83 RY*(5)C3 s(0.00%)p1.00(1.37%)d71.94(98.63%) 0.000783218 - 1.877984258
84 RY*(6)C3 s(0.00%)p1.00(98.27%)d0.02(1.73%) 0.000393443 - 0.660778325
85 RY*(7)C3 s(21.83%)p0.53(11.54%)d3.05(66.62%) 0.000284510 - 1.941676489
86 RY*(8)C3 s(26.47%)p0.17(4.58%)d2.61(68.96%) 0.000157028 - 1.986018743
87 RY*(9)C3 s(74.77%)p0.01(0.47%)d0.33(24.76%) 0.000079474 - 3.763220840
88 RY*(10)C3 s(21.53%)p0.01(0.26%)d3.63(78.21%) 0.000012742 - 2.510079496
89 RY*(1)C4 s(0.06%)p99.99(92.73%)d99.99(7.21%) 0.003750822 - 1.259029985
90 RY*(2)C4 s(0.06%)p99.99(98.56%)d23.55(1.38%) 0.002723902 - 0.829107204
91 RY*(3)C4 s(0.00%)p1.00(84.99%)d0.18(15.01%) 0.000769621 - 0.802754342
92 RY*(4)C4 s(0.00%)p1.00(11.65%)d7.59(88.35%) 0.000450320 - 1.774168602
93 RY*(5)C4 s(94.69%)p0.00(0.10%)d0.06(5.21%) 0.000380229 - 1.167581695
94 RY*(6)C4 s(5.45%)p0.28(1.55%)d17.08(93.01%) 0.000075369 - 2.380498287
95 RY*(7)C4 s(74.93%)p0.00(0.32%)d0.33(24.74%) 0.000037785 - 3.737413454
96 RY*(8)C4 s(2.79%)p2.43(6.79%)d32.41(90.42%) 0.000042720 - 2.216304653
97 RY*(9)C4 s(0.00%)p1.00(3.41%)d28.34(96.59%) 0.000027179 - 1.770070302
98 RY*(10)C4 s(22.06%)p0.00(0.04%)d3.53(77.90%) 0.000013683 - 2.705551169
99 RY*(1)C5 s(0.16%)p99.99(93.17%)d41.76(6.67%) 0.004996267 - 1.284233001
100 RY*(2)C5 s(0.05%)p99.99(98.08%)d39.85(1.87%) 0.002857467 - 0.752435953
101 RY*(3)C5 s(0.00%)p1.00(0.09%)d99.99(99.91%) 0.000822190 - 1.937025230
102 RY*(4)C5 s(0.00%)p1.00(91.39%)d0.09(8.61%) 0.000410378 - 0.686716822
103 RY*(5)C5 s(96.28%)p0.00(0.09%)d0.04(3.63%) 0.000301692 - 1.228650394
104 RY*(6)C5 s(3.50%)p0.50(1.76%)d27.06(94.74%) 0.000076662 - 2.347567386
105 RY*(7)C5 s(57.88%)p0.02(1.29%)d0.71(40.83%) 0.000047541 - 3.222931699
106 RY*(8)C5 s(8.54%)p0.67(5.69%)d10.05(85.77%) 0.000026133 - 2.502932101
107 RY*(9)C5 s(0.00%)p1.00(8.57%)d10.67(91.43%) 0.000011776 - 1.714148638
108 RY*(10)C5 s(33.63%)p0.00(0.00%)d1.97(66.36%) 0.000013211 - 2.859869018
109 RY*(1)C6 s(2.81%)p33.34(93.75%)d1.22(3.44%) 0.005974100 - 1.278922961
110 RY*(2)C6 s(0.05%)p99.99(95.23%)d99.99(4.73%) 0.004706172 - 1.202889995
111 RY*(3)C6 s(88.55%)p0.01(1.27%)d0.11(10.18%) 0.000725773 - 1.172869105
112 RY*(4)C6 s(0.00%)p1.00(97.47%)d0.03(2.53%) 0.000624543 - 0.723999558
113 RY*(5)C6 s(0.00%)p1.00(2.49%)d39.18(97.51%) 0.000604836 - 1.895120468
114 RY*(6)C6 s(0.00%)p1.00(0.06%)d99.99(99.94%) 0.000278201 - 1.896922883
115 RY*(7)C6 s(14.09%)p0.20(2.88%)d5.89(83.03%) 0.000124656 - 2.537879304
116 RY*(8)C6 s(32.83%)p0.12(3.99%)d1.92(63.18%) 0.000110370 - 2.873938292
117 RY*(9)C6 s(36.39%)p0.08(2.76%)d1.67(60.85%) 0.000055905 - 3.051760470
118 RY*(10)C6 s(25.32%)p0.01(0.20%)d2.94(74.48%) 0.000014117 - 2.721890416
119 RY*(1)C7 s(0.02%)p99.99(95.19%)d99.99(4.79%) 0.005608443 - 1.193057123
120 RY*(2)C7 s(0.16%)p99.99(97.21%)d16.62(2.63%) 0.003632639 - 0.831601041
121 RY*(3)C7 s(0.00%)p1.00(23.95%)d3.18(76.05%) 0.000817088 - 1.625818696
122 RY*(4)C7 s(95.25%)p0.00(0.25%)d0.05(4.50%) 0.000270124 - 1.180605471
123 RY*(5)C7 s(0.00%)p1.00(63.98%)d0.56(36.02%) 0.000255707 - 1.046778811
124 RY*(6)C7 s(4.40%)p0.24(1.06%)d21.50(94.54%) 0.000091518 - 2.380898252
125 RY*(7)C7 s(67.64%)p0.00(0.14%)d0.48(32.21%) 0.000047710 - 3.605728253
126 RY*(8)C7 s(3.57%)p1.70(6.06%)d25.33(90.37%) 0.000040675 - 2.243565474
127 RY*(9)C7 s(0.00%)p1.00(12.13%)d7.25(87.87%) 0.000005075 - 1.692351363
128 RY*(10)C7 s(29.00%)p0.01(0.18%)d2.44(70.82%) 0.000013011 - 2.816571459
129 RY*(1)C8 s(0.23%)p99.99(94.89%)d21.59(4.88%) 0.004768871 - 1.209118652
130 RY*(2)C8 s(0.01%)p99.99(97.36%)d99.99(2.63%) 0.003215126 - 0.800984687
131 RY*(3)C8 s(0.00%)p1.00(65.65%)d0.52(34.35%) 0.000612136 - 1.062671520
132 RY*(4)C8 s(97.97%)p0.00(0.08%)d0.02(1.95%) 0.000461535 - 1.131470842
133 RY*(5)C8 s(0.00%)p1.00(31.13%)d2.21(68.87%) 0.000402025 - 1.519335623
134 RY*(6)C8 s(1.08%)p2.65(2.85%)d89.37(96.08%) 0.000106974 - 2.357770885
135 RY*(7)C8 s(0.00%)p1.00(3.26%)d29.66(96.74%) 0.000032207 - 1.776388819
136 RY*(8)C8 s(82.22%)p0.00(0.05%)d0.22(17.72%) 0.000038015 - 3.895821162
137 RY*(9)C8 s(4.52%)p1.04(4.69%)d20.08(90.79%) 0.000020957 - 2.283824508
138 RY*(10)C8 s(14.00%)p0.01(0.18%)d6.13(85.82%) 0.000019261 - 2.519567455
139 RY*(1)H9 s(100.00%) 0.001195624 - 0.570165481
140 RY*(1)H10 s(100.00%) 0.002091106 - 0.584078866
141 RY*(1)C11 s(12.97%)p6.61(85.72%)d0.10(1.31%) 0.013032793 - 0.795601740
142 RY*(2)C11 s(28.67%)p0.31(8.90%)d2.18(62.43%) 0.004006778 - 2.012652720
143 RY*(3)C11 s(13.46%)p5.86(78.92%)d0.57(7.62%) 0.002070700 - 1.020563212
144 RY*(4)C11 s(0.00%)p1.00(5.50%)d17.17(94.50%) 0.001175536 - 2.082882179
145 RY*(5)C11 s(40.80%)p0.50(20.56%)d0.95(38.63%) 0.000284051 - 1.723925315
146 RY*(6)C11 s(0.00%)p1.00(92.49%)d0.08(7.51%) 0.000121512 - 0.693459101
147 RY*(7)C11 s(83.61%)p0.01(0.42%)d0.19(15.98%) 0.000085635 - 3.506153970
148 RY*(8)C11 s(5.67%)p1.02(5.79%)d15.60(88.53%) 0.000014125 - 2.237735803
149 RY*(9)C11 s(0.00%)p1.00(2.16%)d45.24(97.84%) 0.000007020 - 1.834454036
150 RY*(10)C11 s(14.70%)p0.00(0.05%)d5.80(85.25%) 0.000009017 - 2.368855624
151 RY*(1)O12 s(0.92%)p99.99(98.93%)d0.15(0.14%) 0.002944476 - 1.187571512
152 RY*(2)O12 s(0.00%)p1.00(97.56%)d0.03(2.44%) 0.000482859 - 1.012322197
153 RY*(3)O12 s(41.93%)p0.93(39.00%)d0.45(19.07%) 0.000343579 - 1.693646397
154 RY*(4)O12 s(62.76%)p0.03(2.16%)d0.56(35.08%) 0.000079965 - 2.578652137
155 RY*(5)O12 s(59.23%)p0.45(26.81%)d0.24(13.96%) 0.000030783 - 1.793165168
156 RY*(6)O12 s(1.03%)p30.73(31.56%)d65.64(67.41%) 0.000007773 - 2.315116401
157 RY*(7)O12 s(0.00%)p1.00(0.24%)d99.99(99.76%) 0.000000335 - 1.848661992
158 RY*(8)O12 s(0.00%)p1.00(2.52%)d38.71(97.48%) 0.000003167 - 1.811153164
159 RY*(9)O12 s(33.43%)p0.05(1.72%)d1.94(64.85%) 0.000005840 - 2.586239477
160 RY*(10)O12 s(0.72%)p0.61(0.44%)d99.99(98.84%) 0.000004367 - 1.944517381
161 RY*(1)H13 s(100.00%) 0.003437005 - 0.626773618
162 RY*(1)H14 s(100.00%) 0.001434987 - 0.569184305
163 RY*(1)H15 s(100.00%) 0.000867044 - 0.614036003
164 RY*(1)H16 s(100.00%) 0.000503284 - 0.584433221
165 RY*(1)H17 s(100.00%) 0.001718590 - 0.634428111
166 RY*(1)H18 s(100.00%) 0.001718590 - 0.634428111

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 1, 2 1.993007044 - -0.828203231
2 BD(1)C1-H16 3, 4 1.991030800 - -0.537938682
3 BD(1)C1-H17 5, 6 1.995541540 - -0.541580827
4 BD(1)C1-H18 7, 8 1.995541540 - -0.541580827
5 BD(1)O2-C3 9, 10 1.992108649 - -0.915125038
6 BD(1)C3-C4 11, 12 1.980985111 - -0.714928812
7 BD(2)C3-C4 13, 14 1.642285484 - -0.264038927
8 BD(1)C3-C8 15, 16 1.975097374 - -0.700507299
9 BD(1)C4-C5 17, 18 1.976067386 - -0.703133965
10 BD(1)C4-H15 19, 20 1.979147819 - -0.536975833
11 BD(1)C5-C6 21, 22 1.976944358 - -0.698390760
12 BD(2)C5-C6 23, 24 1.648450134 - -0.251289218
13 BD(1)C5-H14 25, 26 1.980824671 - -0.530754530
14 BD(1)C6-C7 27, 28 1.974244705 - -0.685331088
15 BD(1)C6-C11 29, 30 1.983296220 - -0.664863980
16 BD(1)C7-C8 31, 32 1.977938057 - -0.705102394
17 BD(2)C7-C8 33, 34 1.705807851 - -0.254788523
18 BD(1)C7-H10 35, 36 1.980216990 - -0.518326363
19 BD(1)C8-H9 37, 38 1.979494898 - -0.523458891
20 BD(1)C11-O12 39, 40 1.996867050 - -1.053795688
21 BD(2)C11-O12 41, 42 1.979838686 - -0.365134934
22 BD(1)C11-H13 43, 44 1.987934464 - -0.529798700
23 CR(1)C1 45 1.999424683 - -10.144814119
24 CR(1)O2 46 1.999737437 - -18.986537042
25 CR(1)C3 47 1.998828713 - -10.131568716
26 CR(1)C4 48 1.999021955 - -10.056414054
27 CR(1)C5 49 1.999069645 - -10.060711332
28 CR(1)C6 50 1.998957910 - -10.047669984
29 CR(1)C7 51 1.999061316 - -10.052577217
30 CR(1)C8 52 1.999034253 - -10.050633115
31 CR(1)C11 53 1.999396896 - -10.142675170
32 CR(1)O12 54 1.999819660 - -18.878320729
33 LP(1)O2 55 1.963623575 - -0.553228193
34 LP(2)O2 56 1.824361386 - -0.319641808
35 LP(1)O12 57 1.983355268 - -0.681140444
36 LP(2)O12 58 1.882605977 - -0.251400177
37 RY*(1)C1 59 0.002288943 - 1.144391080
38 RY*(2)C1 60 0.001594982 - 0.728535321
39 RY*(3)C1 61 0.001432596 - 1.965841486
40 RY*(4)C1 62 0.000387576 - 1.672472215
41 RY*(5)C1 63 0.000246782 - 0.601543630
42 RY*(6)C1 64 0.000028909 - 1.991498526
43 RY*(7)C1 65 0.000002218 - 1.109296168
44 RY*(8)C1 66 0.000001482 - 1.910718034
45 RY*(9)C1 67 0.000001818 - 4.060187233
46 RY*(10)C1 68 0.000003915 - 2.091781798
47 RY*(1)O2 69 0.002860674 - 1.138973760
48 RY*(2)O2 70 0.002317158 - 1.041730919
49 RY*(3)O2 71 0.000607036 - 1.745575022
50 RY*(4)O2 72 0.000248604 - 1.986412824
51 RY*(5)O2 73 0.000167580 - 2.080020040
52 RY*(6)O2 74 0.000088495 - 2.774886905
53 RY*(7)O2 75 0.000039386 - 3.197645856
54 RY*(8)O2 76 0.000012110 - 2.349194993
55 RY*(9)O2 77 0.000012299 - 1.873500827
56 RY*(10)O2 78 0.000008039 - 2.219321561
57 RY*(1)C3 79 0.007249389 - 0.948971150
58 RY*(2)C3 80 0.004386878 - 1.218255446
59 RY*(3)C3 81 0.002351972 - 1.945077313
60 RY*(4)C3 82 0.001674920 - 1.827661191
61 RY*(5)C3 83 0.000783218 - 1.877984258
62 RY*(6)C3 84 0.000393443 - 0.660778325
63 RY*(7)C3 85 0.000284510 - 1.941676489
64 RY*(8)C3 86 0.000157028 - 1.986018743
65 RY*(9)C3 87 0.000079474 - 3.763220840
66 RY*(10)C3 88 0.000012742 - 2.510079496
67 RY*(1)C4 89 0.003750822 - 1.259029985
68 RY*(2)C4 90 0.002723902 - 0.829107204
69 RY*(3)C4 91 0.000769621 - 0.802754342
70 RY*(4)C4 92 0.000450320 - 1.774168602
71 RY*(5)C4 93 0.000380229 - 1.167581695
72 RY*(6)C4 94 0.000075369 - 2.380498287
73 RY*(7)C4 95 0.000037785 - 3.737413454
74 RY*(8)C4 96 0.000042720 - 2.216304653
75 RY*(9)C4 97 0.000027179 - 1.770070302
76 RY*(10)C4 98 0.000013683 - 2.705551169
77 RY*(1)C5 99 0.004996267 - 1.284233001
78 RY*(2)C5 100 0.002857467 - 0.752435953
79 RY*(3)C5 101 0.000822190 - 1.937025230
80 RY*(4)C5 102 0.000410378 - 0.686716822
81 RY*(5)C5 103 0.000301692 - 1.228650394
82 RY*(6)C5 104 0.000076662 - 2.347567386
83 RY*(7)C5 105 0.000047541 - 3.222931699
84 RY*(8)C5 106 0.000026133 - 2.502932101
85 RY*(9)C5 107 0.000011776 - 1.714148638
86 RY*(10)C5 108 0.000013211 - 2.859869018
87 RY*(1)C6 109 0.005974100 - 1.278922961
88 RY*(2)C6 110 0.004706172 - 1.202889995
89 RY*(3)C6 111 0.000725773 - 1.172869105
90 RY*(4)C6 112 0.000624543 - 0.723999558
91 RY*(5)C6 113 0.000604836 - 1.895120468
92 RY*(6)C6 114 0.000278201 - 1.896922883
93 RY*(7)C6 115 0.000124656 - 2.537879304
94 RY*(8)C6 116 0.000110370 - 2.873938292
95 RY*(9)C6 117 0.000055905 - 3.051760470
96 RY*(10)C6 118 0.000014117 - 2.721890416
97 RY*(1)C7 119 0.005608443 - 1.193057123
98 RY*(2)C7 120 0.003632639 - 0.831601041
99 RY*(3)C7 121 0.000817088 - 1.625818696
100 RY*(4)C7 122 0.000270124 - 1.180605471
101 RY*(5)C7 123 0.000255707 - 1.046778811
102 RY*(6)C7 124 0.000091518 - 2.380898252
103 RY*(7)C7 125 0.000047710 - 3.605728253
104 RY*(8)C7 126 0.000040675 - 2.243565474
105 RY*(9)C7 127 0.000005075 - 1.692351363
106 RY*(10)C7 128 0.000013011 - 2.816571459
107 RY*(1)C8 129 0.004768871 - 1.209118652
108 RY*(2)C8 130 0.003215126 - 0.800984687
109 RY*(3)C8 131 0.000612136 - 1.062671520
110 RY*(4)C8 132 0.000461535 - 1.131470842
111 RY*(5)C8 133 0.000402025 - 1.519335623
112 RY*(6)C8 134 0.000106974 - 2.357770885
113 RY*(7)C8 135 0.000032207 - 1.776388819
114 RY*(8)C8 136 0.000038015 - 3.895821162
115 RY*(9)C8 137 0.000020957 - 2.283824508
116 RY*(10)C8 138 0.000019261 - 2.519567455
117 RY*(1)H9 139 0.001195624 - 0.570165481
118 RY*(1)H10 140 0.002091106 - 0.584078866
119 RY*(1)C11 141 0.013032793 - 0.795601740
120 RY*(2)C11 142 0.004006778 - 2.012652720
121 RY*(3)C11 143 0.002070700 - 1.020563212
122 RY*(4)C11 144 0.001175536 - 2.082882179
123 RY*(5)C11 145 0.000284051 - 1.723925315
124 RY*(6)C11 146 0.000121512 - 0.693459101
125 RY*(7)C11 147 0.000085635 - 3.506153970
126 RY*(8)C11 148 0.000014125 - 2.237735803
127 RY*(9)C11 149 0.000007020 - 1.834454036
128 RY*(10)C11 150 0.000009017 - 2.368855624
129 RY*(1)O12 151 0.002944476 - 1.187571512
130 RY*(2)O12 152 0.000482859 - 1.012322197
131 RY*(3)O12 153 0.000343579 - 1.693646397
132 RY*(4)O12 154 0.000079965 - 2.578652137
133 RY*(5)O12 155 0.000030783 - 1.793165168
134 RY*(6)O12 156 0.000007773 - 2.315116401
135 RY*(7)O12 157 0.000000335 - 1.848661992
136 RY*(8)O12 158 0.000003167 - 1.811153164
137 RY*(9)O12 159 0.000005840 - 2.586239477
138 RY*(10)O12 160 0.000004367 - 1.944517381
139 RY*(1)H13 161 0.003437005 - 0.626773618
140 RY*(1)H14 162 0.001434987 - 0.569184305
141 RY*(1)H15 163 0.000867044 - 0.614036003
142 RY*(1)H16 164 0.000503284 - 0.584433221
143 RY*(1)H17 165 0.001718590 - 0.634428111
144 RY*(1)H18 166 0.001718590 - 0.634428111
145 BD*(1)C1-O2 0.008523842 - 0.275488474
146 BD*(1)C1-H16 0.007421206 - 0.446575156
147 BD*(1)C1-H17 0.018711358 - 0.419017332
148 BD*(1)C1-H18 0.018711358 - 0.419017332
149 BD*(1)O2-C3 0.028454526 - 0.370130530
150 BD*(1)C3-C4 0.028653535 - 0.546100026
151 BD*(2)C3-C4 0.387876088 - 0.016867318
152 BD*(1)C3-C8 0.023032321 - 0.544031333
153 BD*(1)C4-C5 0.013100241 - 0.578081936
154 BD*(1)C4-H15 0.012770604 - 0.461129917
155 BD*(1)C5-C6 0.021663327 - 0.575080360
156 BD*(2)C5-C6 0.378517629 - 0.029735164
157 BD*(1)C5-H14 0.014466172 - 0.459139905
158 BD*(1)C6-C7 0.024014282 - 0.563890490
159 BD*(1)C6-C11 0.058953669 - 0.467503572
160 BD*(1)C7-C8 0.011983988 - 0.599578842
161 BD*(2)C7-C8 0.263008685 - 0.036507721
162 BD*(1)C7-H10 0.014750120 - 0.483677919
163 BD*(1)C8-H9 0.012274014 - 0.471873306
164 BD*(1)C11-O12 0.003263302 - 0.605394627
165 BD*(2)C11-O12 0.128518290 - 0.018718341
166 BD*(1)C11-H13 0.063448497 - 0.407723396

Quote

The best way to pay for a lovely moment is to enjoy it. -- Richard Bach