WebMO Job Summary

385472: C2H3O2(-1) glycolate, 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 C2H3O2(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -228.531192372 Hartree
Dipole Moment 3.4547 Debye
Server class (387055)
CPU time 92.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 43.4981330 1.45094153770
b 4.4384257 0.14804994527
c 4.1304528 0.13777707510

Partial Charges

Atom Symbol Charge
1 C -0.196545  
2 C 0.323034  
3 O -0.449529  
4 H 0.047656  
5 H 0.028414  
6 O -0.781443  
7 H 0.028414  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -18.95524
2 - 2 - -18.81612
3 - 2 - -10.0778
4 - 2 - -10.01412
5 - 2 - -0.8784
6 - 2 - -0.72397
7 - 2 - -0.48889
8 - 2 - -0.38716
9 - 2 - -0.28348
10 - 2 - -0.25711
11 - 2 - -0.25069
12 - 2 - -0.18996
13 - 2 - -0.15892
14 - 2 - -0.09573
15 - 2 - -0.00163
16 - 2 - 0.00326
17 - 0 - 0.13587
18 - 0 - 0.15434
19 - 0 - 0.16324
20 - 0 - 0.18765
21 - 0 - 0.19122
22 - 0 - 0.21265
23 - 0 - 0.22417
24 - 0 - 0.23339
25 - 0 - 0.27458
26 - 0 - 0.31171
27 - 0 - 0.3496
28 - 0 - 0.35085
29 - 0 - 0.36554
30 - 0 - 0.37745
31 - 0 - 0.38891
32 - 0 - 0.39403
33 - 0 - 0.41631
34 - 0 - 0.42172
35 - 0 - 0.46178
36 - 0 - 0.46746
37 - 0 - 0.49946
38 - 0 - 0.54799
39 - 0 - 0.58883
40 - 0 - 0.64296
41 - 0 - 0.65456
42 - 0 - 0.69613
43 - 0 - 0.70131
44 - 0 - 0.7707
45 - 0 - 0.79529
46 - 0 - 0.79568
47 - 0 - 0.81371
48 - 0 - 0.82227
49 - 0 - 0.83011
50 - 0 - 0.94874
51 - 0 - 0.97492
52 - 0 - 1.06583
53 - 0 - 1.13819
54 - 0 - 1.15261
55 - 0 - 1.20284
56 - 0 - 1.20748
57 - 0 - 1.22914
58 - 0 - 1.27181
59 - 0 - 1.27994
60 - 0 - 1.28074
61 - 0 - 1.37069
62 - 0 - 1.38375
63 - 0 - 1.4025
64 - 0 - 1.46022
65 - 0 - 1.55458
66 - 0 - 1.62077
67 - 0 - 1.68564
68 - 0 - 1.69398
69 - 0 - 1.77353
70 - 0 - 1.79189
71 - 0 - 1.79919
72 - 0 - 1.81204
73 - 0 - 1.94389
74 - 0 - 2.00923
75 - 0 - 2.03041
76 - 0 - 2.12751
77 - 0 - 2.14677
78 - 0 - 2.19537
79 - 0 - 2.20586
80 - 0 - 2.41111
81 - 0 - 2.43166
82 - 0 - 2.50172
83 - 0 - 2.55504
84 - 0 - 2.6074
85 - 0 - 2.66524
86 - 0 - 2.70746
87 - 0 - 2.818
88 - 0 - 2.87638
89 - 0 - 2.88283
90 - 0 - 3.0229
91 - 0 - 3.03749
92 - 0 - 3.21786
93 - 0 - 3.37732
94 - 0 - 3.46703
95 - 0 - 3.48229
96 - 0 - 3.52983
97 - 0 - 3.57183
98 - 0 - 3.59162
99 - 0 - 3.6822
100 - 0 - 3.6951
101 - 0 - 3.76604
102 - 0 - 3.88777
103 - 0 - 4.09792
104 - 0 - 4.13593
105 - 0 - 4.28142
106 - 0 - 4.48439
107 - 0 - 5.18929
108 - 0 - 5.29591
109 - 0 - 5.31212
110 - 0 - 5.37896
111 - 0 - 6.02682
112 - 0 - 6.16607
113 - 0 - 6.9526
114 - 0 - 6.9951
115 - 0 - 7.10507
116 - 0 - 7.10928
117 - 0 - 7.17733
118 - 0 - 7.31641
119 - 0 - 7.35381
120 - 0 - 7.36755
121 - 0 - 7.40059
122 - 0 - 7.51714
123 - 0 - 24.10087
124 - 0 - 24.21884
125 - 0 - 50.11175
126 - 0 - 50.20213
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.08308  
2 C 0.44961  
3 O -0.64168  
4 H 0.06728  
5 H 0.08927  
6 O -0.97067  
7 H 0.08927  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999352161 - -9.896707207
2 C1 Val(2S) 0.994190504 - -0.030114802
3 C1 Ryd(4S) 0.013529727 - 0.985730795
4 C1 Ryd(3S) 0.000966571 - 0.869734311
5 C1 Ryd(5S) 0.000007974 - 23.419063589
6 C1 Val(2p) 0.940988903 - 0.132962909
7 C1 Ryd(4p) 0.008032587 - 1.222118301
8 C1 Ryd(3p) 0.000730863 - 0.719356788
9 C1 Ryd(5p) 0.000077118 - 2.811271098
10 C1 Val(2p) 0.980241575 - 0.117091467
11 C1 Ryd(4p) 0.004122330 - 1.211625573
12 C1 Ryd(3p) 0.001409700 - 0.541579377
13 C1 Ryd(5p) 0.000037226 - 2.494709700
14 C1 Val(2p) 1.127726855 - 0.109122232
15 C1 Ryd(4p) 0.000912910 - 1.147134453
16 C1 Ryd(3p) 0.000784121 - 0.663872668
17 C1 Ryd(5p) 0.000055519 - 2.659323549
18 C1 Ryd(3d) 0.000862349 - 2.075271486
19 C1 Ryd(4d) 0.000328380 - 3.288690017
20 C1 Ryd(3d) 0.002750199 - 2.001499964
21 C1 Ryd(4d) 0.000115744 - 3.164647165
22 C1 Ryd(3d) 0.001136815 - 1.679630568
23 C1 Ryd(4d) 0.000397899 - 2.899303383
24 C1 Ryd(3d) 0.003405461 - 2.200854394
25 C1 Ryd(4d) 0.000125626 - 3.323532172
26 C1 Ryd(3d) 0.000486272 - 1.999183300
27 C1 Ryd(4d) 0.000300733 - 3.219741067
28 C2 Cor(1S) 1.999491815 - -9.961310278
29 C2 Val(2S) 1.000781567 - -0.053855839
30 C2 Ryd(3S) 0.012660053 - 0.766718253
31 C2 Ryd(4S) 0.002130155 - 1.085876832
32 C2 Ryd(5S) 0.000017339 - 22.600498055
33 C2 Val(2p) 0.937403582 - 0.138874868
34 C2 Ryd(4p) 0.008244523 - 1.301483298
35 C2 Ryd(3p) 0.000545037 - 0.718925428
36 C2 Ryd(5p) 0.000136685 - 2.562511510
37 C2 Val(2p) 0.938743401 - 0.143285169
38 C2 Ryd(4p) 0.008137026 - 1.231894401
39 C2 Ryd(3p) 0.000551032 - 0.539920389
40 C2 Ryd(5p) 0.000056566 - 2.572252085
41 C2 Val(2p) 0.634568403 - 0.056233710
42 C2 Ryd(4p) 0.000918011 - 0.883995776
43 C2 Ryd(3p) 0.000806078 - 0.494101210
44 C2 Ryd(5p) 0.000071459 - 2.484768384
45 C2 Ryd(4d) 0.001199996 - 3.445943311
46 C2 Ryd(3d) 0.000052954 - 3.000645965
47 C2 Ryd(4d) 0.000447448 - 2.952372071
48 C2 Ryd(3d) 0.000155922 - 2.313209055
49 C2 Ryd(4d) 0.000913864 - 2.869054410
50 C2 Ryd(3d) 0.000141295 - 2.309415035
51 C2 Ryd(4d) 0.001882682 - 3.391627975
52 C2 Ryd(3d) 0.000047406 - 3.017081760
53 C2 Ryd(4d) 0.000252617 - 3.087511943
54 C2 Ryd(3d) 0.000033464 - 2.653869043
55 O3 Cor(1S) 1.999752794 - -18.700917399
56 O3 Val(2S) 1.706879308 - -0.738718997
57 O3 Ryd(4S) 0.001206362 - 1.803715486
58 O3 Ryd(3S) 0.000658053 - 1.057294534
59 O3 Ryd(5S) 0.000000187 - 49.603174644
60 O3 Val(2p) 1.723255035 - -0.133186752
61 O3 Ryd(3p) 0.003265962 - 0.735428524
62 O3 Ryd(4p) 0.000209901 - 1.135134913
63 O3 Ryd(5p) 0.000057410 - 5.407766566
64 O3 Val(2p) 1.756191432 - -0.129157731
65 O3 Ryd(3p) 0.005930370 - 0.739781798
66 O3 Ryd(4p) 0.000197968 - 1.303179678
67 O3 Ryd(5p) 0.000035910 - 5.350062967
68 O3 Val(2p) 1.425252714 - -0.099221283
69 O3 Ryd(3p) 0.000554630 - 0.607493873
70 O3 Ryd(4p) 0.000017123 - 1.195963341
71 O3 Ryd(5p) 0.000011945 - 4.992017749
72 O3 Ryd(3d) 0.006577240 - 2.204336581
73 O3 Ryd(4d) 0.000009939 - 7.169615576
74 O3 Ryd(3d) 0.002954239 - 1.708855434
75 O3 Ryd(4d) 0.000009839 - 6.956644948
76 O3 Ryd(3d) 0.002010291 - 1.679101408
77 O3 Ryd(4d) 0.000005788 - 6.943158804
78 O3 Ryd(3d) 0.004526246 - 1.906088287
79 O3 Ryd(4d) 0.000109192 - 7.110060406
80 O3 Ryd(3d) 0.001997736 - 1.854438227
81 O3 Ryd(4d) 0.000006548 - 7.000204564
82 H4 Val(1S) 0.923695823 - 0.134778908
83 H4 Ryd(2S) 0.007943460 - 0.551355647
84 H4 Ryd(3S) 0.000129416 - 2.471092359
85 H4 Ryd(2p) 0.000689728 - 2.874865489
86 H4 Ryd(2p) 0.000199608 - 2.350035954
87 H4 Ryd(2p) 0.000061873 - 1.866375631
88 H5 Val(1S) 0.903688585 - 0.160309652
89 H5 Ryd(2S) 0.006263972 - 0.600720554
90 H5 Ryd(3S) 0.000206506 - 2.446167054
91 H5 Ryd(2p) 0.000161705 - 2.572792605
92 H5 Ryd(2p) 0.000201389 - 2.253261910
93 H5 Ryd(2p) 0.000206283 - 2.657931779
94 O6 Cor(1S) 1.999834541 - -18.599229888
95 O6 Val(2S) 1.742518357 - -0.613114464
96 O6 Ryd(3S) 0.001887412 - 1.083696189
97 O6 Ryd(4S) 0.000268947 - 1.757982625
98 O6 Ryd(5S) 0.000000227 - 49.944924861
99 O6 Val(2p) 1.546376343 - -0.003964901
100 O6 Ryd(3p) 0.004222253 - 0.706187406
101 O6 Ryd(4p) 0.000235569 - 1.489228809
102 O6 Ryd(5p) 0.000060859 - 5.104012981
103 O6 Val(2p) 1.783579454 - 0.001747933
104 O6 Ryd(3p) 0.003881412 - 0.610840245
105 O6 Ryd(4p) 0.000382160 - 1.656606529
106 O6 Ryd(5p) 0.000021204 - 5.079288433
107 O6 Val(2p) 1.871370485 - 0.007694700
108 O6 Ryd(3p) 0.004722139 - 0.513174612
109 O6 Ryd(4p) 0.000128906 - 1.579848737
110 O6 Ryd(5p) 0.000005805 - 5.041955710
111 O6 Ryd(3d) 0.003666867 - 2.210188518
112 O6 Ryd(4d) 0.000018259 - 7.274564467
113 O6 Ryd(3d) 0.001885674 - 1.997486338
114 O6 Ryd(4d) 0.000039970 - 7.202445333
115 O6 Ryd(3d) 0.000975323 - 1.888470017
116 O6 Ryd(4d) 0.000015436 - 7.103431495
117 O6 Ryd(3d) 0.003197894 - 2.137537188
118 O6 Ryd(4d) 0.000042802 - 7.272772949
119 O6 Ryd(3d) 0.001329947 - 1.989383074
120 O6 Ryd(4d) 0.000004302 - 7.141486942
121 H7 Val(1S) 0.903688585 - 0.160309652
122 H7 Ryd(2S) 0.006263972 - 0.600720554
123 H7 Ryd(3S) 0.000206506 - 2.446167054
124 H7 Ryd(2p) 0.000161705 - 2.572792605
125 H7 Ryd(2p) 0.000201389 - 2.253261910
126 H7 Ryd(2p) 0.000206283 - 2.657931779

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(26.00%)p2.84(73.85%)d0.01(0.15%) 1.018207860 - 0.074912960
2 BD(1)C2(C1) 2s(39.06%)p1.56(60.91%)d0.00(0.03%) 1.070246375 - 0.045235471
3 BD(1)C1(H5) 1s(21.68%)p3.61(78.16%)d0.01(0.16%) 1.137351997 - 0.060772251
4 BD(1)H5(C1) 5s(99.98%)p0.00(0.02%) 0.903601693 - 0.167743915
5 BD(1)C1(O6) 1s(31.37%)p2.19(68.55%)d0.00(0.09%) 0.766351362 - 0.158144832
6 BD(1)O6(C1) 6s(32.33%)p2.08(67.30%)d0.01(0.36%) 1.232669623 - -0.152674162
7 BD(1)C1(H7) 1s(21.68%)p3.61(78.16%)d0.01(0.16%) 1.137351997 - 0.060772251
8 BD(1)H7(C1) 7s(99.98%)p0.00(0.02%) 0.903601693 - 0.167743915
9 BD(1)C2(O3) 2s(32.51%)p2.07(67.36%)d0.00(0.13%) 0.677706900 - 0.213198747
10 BD(1)O3(C2) 3s(42.25%)p1.35(57.24%)d0.01(0.51%) 1.330304054 - -0.342692003
11 BD(2)C2(O3) 2s(0.00%)p1.00(99.83%)d0.00(0.17%) 0.636383239 - 0.054929640
12 BD(2)O3(C2) 3s(0.00%)p1.00(99.67%)d0.00(0.33%) 1.430211732 - -0.100866566
13 BD(1)C2(H4) 2s(29.20%)p2.42(70.73%)d0.00(0.07%) 1.142355048 - 0.018425096
14 BD(1)H4(C2) 4s(99.93%)p0.00(0.07%) 0.924062675 - 0.143266309
15 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999351797 - -9.896738497
16 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999491731 - -9.961218596
17 CR(1)O3 s(100.00%)p0.00(0.00%) 1.999751330 - -18.702141389
18 CR(1)O6 s(100.00%)p0.00(0.00%) 1.999833873 - -18.600005709
19 LP(1)O3 s(57.72%)p0.73(42.19%)d0.00(0.08%) 1.984232519 - -0.539874439
20 LP(2)O3 s(0.02%)p99.99(99.74%)d10.20(0.24%) 1.887525271 - -0.112666794
21 LP(1)O6 s(67.51%)p0.48(32.47%)d0.00(0.03%) 1.986123492 - -0.461526232
22 LP(2)O6 s(0.00%)p1.00(99.85%)d0.00(0.15%) 1.875190305 - 0.005530692
23 LP(3)O6 s(0.24%)p99.99(99.60%)d0.68(0.16%) 1.868023701 - 0.002836084
24 RY*(1)C1 s(32.14%)p2.08(66.93%)d0.03(0.93%) 0.009846465 - 1.186511131
25 RY*(2)C1 s(27.37%)p1.37(37.57%)d1.28(35.05%) 0.006687592 - 1.200387243
26 RY*(3)C1 s(0.00%)p1.00(23.92%)d3.18(76.08%) 0.003554098 - 1.633092573
27 RY*(4)C1 s(38.43%)p1.01(38.81%)d0.59(22.75%) 0.002464450 - 1.073517991
28 RY*(5)C1 s(50.85%)p0.51(25.92%)d0.46(23.23%) 0.001116060 - 1.395243457
29 RY*(6)C1 s(0.00%)p1.00(84.14%)d0.19(15.86%) 0.000397452 - 1.169458747
30 RY*(7)C1 s(6.53%)p13.71(89.51%)d0.61(3.96%) 0.000270087 - 1.728850222
31 RY*(8)C1 s(7.75%)p4.34(33.63%)d7.56(58.62%) 0.000083053 - 1.985805547
32 RY*(9)C1 s(1.37%)p30.84(42.13%)d41.35(56.50%) 0.000024970 - 1.120067922
33 RY*(10)C1 s(2.17%)p42.18(91.50%)d2.92(6.33%) 0.000002691 - 2.729539265
34 RY*(11)C1 s(0.00%)p1.00(63.77%)d0.57(36.23%) 0.000000000 - 1.050982537
35 RY*(12)C1 s(0.00%)p1.00(99.96%)d0.00(0.04%) -0.000000000 - 3.151313898
36 RY*(13)C1 s(98.09%)p0.02(1.53%)d0.00(0.38%) 0.000000021 - 22.456635921
37 RY*(14)C1 s(1.92%)p3.35(6.45%)d47.62(91.62%) 0.000002254 - 3.314945149
38 RY*(15)C1 s(9.42%)p6.57(61.93%)d3.04(28.65%) 0.000009494 - 1.799942905
39 RY*(16)C1 s(0.00%)p1.00(6.77%)d13.76(93.23%) 0.000000000 - 2.657947847
40 RY*(17)C1 s(0.00%)p1.00(14.21%)d6.04(85.79%) 0.000000000 - 1.714006317
41 RY*(18)C1 s(0.00%)p1.00(7.47%)d12.40(92.53%) 0.000000000 - 2.837996006
42 RY*(19)C1 s(2.21%)p35.52(78.50%)d8.73(19.29%) 0.000000528 - 2.009084027
43 RY*(20)C1 s(1.12%)p12.42(13.90%)d75.93(84.98%) 0.000001761 - 3.348491917
44 RY*(21)C1 s(17.51%)p0.50(8.82%)d4.21(73.67%) 0.000000077 - 2.029399933
45 RY*(22)C1 s(2.39%)p1.63(3.90%)d39.18(93.71%) 0.000000056 - 2.979143964
46 RY*(1)C2 s(30.08%)p2.32(69.78%)d0.00(0.15%) 0.015529284 - 1.014381997
47 RY*(2)C2 s(43.35%)p0.40(17.47%)d0.90(39.18%) 0.003428262 - 1.882972917
48 RY*(3)C2 s(64.52%)p0.38(24.28%)d0.17(11.19%) 0.002138266 - 1.340792314
49 RY*(4)C2 s(0.00%)p1.00(36.00%)d1.78(64.00%) 0.001244096 - 1.537197277
50 RY*(5)C2 s(10.83%)p4.63(50.13%)d3.60(39.04%) 0.001000941 - 1.788255331
51 RY*(6)C2 s(0.00%)p1.00(51.85%)d0.93(48.15%) 0.000395146 - 1.354084165
52 RY*(7)C2 s(12.65%)p6.79(85.87%)d0.12(1.48%) 0.000230810 - 1.516156284
53 RY*(8)C2 s(17.17%)p2.75(47.18%)d2.08(35.65%) 0.000211391 - 2.440374764
54 RY*(9)C2 s(5.63%)p8.95(50.42%)d7.80(43.95%) 0.000020902 - 2.465802783
55 RY*(10)C2 s(0.00%)p1.00(50.28%)d0.99(49.72%) -0.000000000 - 1.876028355
56 RY*(11)C2 s(97.23%)p0.02(1.49%)d0.01(1.28%) 0.000000990 - 21.636565715
57 RY*(12)C2 s(0.00%)p1.00(99.34%)d0.01(0.66%) 0.000000000 - 2.564101709
58 RY*(13)C2 s(4.89%)p12.76(62.38%)d6.70(32.73%) 0.000001539 - 1.800174187
59 RY*(14)C2 s(0.62%)p7.03(4.38%)d99.99(94.99%) 0.000000168 - 3.089313829
60 RY*(15)C2 s(0.00%)p1.00(33.54%)d1.98(66.46%) 0.000000000 - 2.268111493
61 RY*(16)C2 s(0.00%)p1.00(25.92%)d2.86(74.08%) -0.000000000 - 1.841569294
62 RY*(17)C2 s(2.75%)p31.53(86.74%)d3.82(10.51%) 0.000000480 - 2.802831780
63 RY*(18)C2 s(0.00%)p1.00(3.25%)d29.79(96.75%) 0.000000000 - 2.867127720
64 RY*(19)C2 s(3.32%)p24.51(81.29%)d4.64(15.39%) 0.000000671 - 2.012609621
65 RY*(20)C2 s(2.73%)p5.16(14.06%)d30.52(83.22%) 0.000000789 - 2.577993959
66 RY*(21)C2 s(3.42%)p0.71(2.42%)d27.51(94.15%) 0.000002153 - 2.939756642
67 RY*(22)C2 s(0.05%)p64.07(3.11%)d99.99(96.84%) 0.000001197 - 2.620131327
68 RY*(1)O3 s(3.50%)p27.15(95.11%)d0.39(1.38%) 0.007756314 - 0.803533559
69 RY*(2)O3 s(41.37%)p1.31(54.02%)d0.11(4.62%) 0.000756176 - 1.542003924
70 RY*(3)O3 s(0.00%)p1.00(84.37%)d0.19(15.63%) 0.000423098 - 0.751573998
71 RY*(4)O3 s(40.94%)p1.14(46.87%)d0.30(12.19%) 0.000330490 - 1.028737995
72 RY*(5)O3 s(0.00%)p1.00(8.58%)d10.66(91.42%) 0.000181738 - 1.756371859
73 RY*(6)O3 s(6.23%)p8.40(52.33%)d6.65(41.44%) 0.000129830 - 1.878426963
74 RY*(7)O3 s(0.10%)p99.99(10.06%)d99.99(89.84%) 0.000055578 - 2.446768471
75 RY*(8)O3 s(37.70%)p1.64(61.91%)d0.01(0.39%) 0.000005827 - 1.007129729
76 RY*(9)O3 s(0.90%)p99.99(94.78%)d4.78(4.31%) 0.000004585 - 4.958731394
77 RY*(10)O3 s(39.01%)p1.52(59.27%)d0.04(1.73%) 0.000002949 - 1.231513323
78 RY*(11)O3 s(0.00%)p1.00(99.37%)d0.01(0.63%) 0.000000000 - 1.278885891
79 RY*(12)O3 s(0.00%)p1.00(99.09%)d0.01(0.91%) -0.000000000 - 4.998348003
80 RY*(13)O3 s(3.06%)p29.41(90.04%)d2.25(6.90%) 0.000005134 - 4.978257678
81 RY*(14)O3 s(0.06%)p0.77(0.05%)d99.99(99.89%) 0.000000106 - 7.144027651
82 RY*(15)O3 s(0.00%)p1.00(7.08%)d13.12(92.92%) 0.000000000 - 1.618070314
83 RY*(16)O3 s(0.00%)p1.00(1.25%)d79.11(98.75%) 0.000000000 - 6.758145931
84 RY*(17)O3 s(99.94%)p0.00(0.03%)d0.00(0.03%) 0.000000029 - 49.586626940
85 RY*(18)O3 s(0.00%)p1.00(0.60%)d99.99(99.40%) 0.000000000 - 6.923484846
86 RY*(19)O3 s(22.24%)p1.18(26.34%)d2.31(51.42%) 0.000004046 - 2.138561596
87 RY*(20)O3 s(1.47%)p1.69(2.48%)d65.48(96.06%) 0.000000283 - 6.836941198
88 RY*(21)O3 s(3.36%)p2.16(7.25%)d26.59(89.39%) 0.000003031 - 1.831197545
89 RY*(22)O3 s(0.12%)p2.54(0.30%)d99.99(99.58%) 0.000000041 - 6.963218531
90 RY*(1)H4 s(99.57%)p0.00(0.43%) 0.008281706 - 0.552981122
91 RY*(2)H4 s(47.13%)p1.12(52.87%) 0.000172623 - 2.442560965
92 RY*(3)H4 s(51.81%)p0.93(48.19%) 0.000093253 - 2.337300310
93 RY*(4)H4 s(0.00%)p1.00(100.00%) 0.000061873 - 1.866375631
94 RY*(5)H4 s(1.56%)p63.07(98.44%) 0.000047779 - 2.906019651
95 RY*(1)H5 s(99.64%)p0.00(0.36%) 0.006555485 - 0.602856687
96 RY*(2)H5 s(55.77%)p0.79(44.23%) 0.000270448 - 2.475341580
97 RY*(3)H5 s(34.85%)p1.87(65.15%) 0.000144573 - 2.288598145
98 RY*(4)H5 s(3.74%)p25.73(96.26%) 0.000115168 - 2.262007654
99 RY*(5)H5 s(6.02%)p15.62(93.98%) 0.000041073 - 2.894635573
100 RY*(1)O6 s(3.12%)p30.65(95.64%)d0.40(1.24%) 0.004270319 - 0.756236154
101 RY*(2)O6 s(0.00%)p1.00(98.48%)d0.02(1.52%) 0.003936497 - 0.613233179
102 RY*(3)O6 s(57.60%)p0.73(41.92%)d0.01(0.48%) 0.000316264 - 0.987645505
103 RY*(4)O6 s(10.30%)p4.00(41.23%)d4.71(48.47%) 0.000120273 - 2.376139032
104 RY*(5)O6 s(11.16%)p6.08(67.81%)d1.88(21.03%) 0.000078088 - 1.812808714
105 RY*(6)O6 s(54.29%)p0.52(28.45%)d0.32(17.26%) 0.000056831 - 1.770687509
106 RY*(7)O6 s(5.78%)p3.87(22.40%)d12.42(71.82%) 0.000026824 - 2.075351998
107 RY*(8)O6 s(2.71%)p21.07(57.17%)d14.79(40.12%) 0.000004773 - 2.294759974
108 RY*(9)O6 s(1.12%)p87.77(98.11%)d0.69(0.78%) 0.000000818 - 5.038767474
109 RY*(10)O6 s(27.67%)p2.44(67.50%)d0.17(4.83%) 0.000000487 - 1.213863171
110 RY*(11)O6 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000005799 - 1.553479122
111 RY*(12)O6 s(0.00%)p1.00(100.00%) 0.000001124 - 5.049948721
112 RY*(13)O6 s(24.25%)p2.99(72.44%)d0.14(3.31%) 0.000001980 - 4.178601783
113 RY*(14)O6 s(0.07%)p11.81(0.82%)d99.99(99.11%) 0.000000141 - 7.225328560
114 RY*(15)O6 s(0.00%)p1.00(0.13%)d99.99(99.87%) 0.000000102 - 1.996513835
115 RY*(16)O6 s(0.00%)p1.00(1.00%)d99.35(99.00%) 0.000000004 - 7.140637519
116 RY*(17)O6 s(0.00%)p1.00(0.25%)d99.99(99.75%) 0.000009203 - 1.885544127
117 RY*(18)O6 s(0.00%)p1.00(0.29%)d99.99(99.71%) 0.000000706 - 7.089619747
118 RY*(19)O6 s(99.87%)p0.00(0.12%)d0.00(0.01%) 0.000000003 - 49.805738706
119 RY*(20)O6 s(0.30%)p10.73(3.20%)d99.99(96.51%) 0.000000228 - 6.944509058
120 RY*(21)O6 s(1.51%)p2.21(3.34%)d62.86(95.14%) 0.000001010 - 1.967087676
121 RY*(22)O6 s(0.17%)p2.98(0.49%)d99.99(99.34%) 0.000000084 - 7.007984601
122 RY*(1)H7 s(99.64%)p0.00(0.36%) 0.006555485 - 0.602856687
123 RY*(2)H7 s(55.77%)p0.79(44.23%) 0.000270448 - 2.475341580
124 RY*(3)H7 s(34.85%)p1.87(65.15%) 0.000144573 - 2.288598145
125 RY*(4)H7 s(3.74%)p25.73(96.26%) 0.000115168 - 2.262007654
126 RY*(5)H7 s(6.02%)p15.62(93.98%) 0.000041073 - 2.894635573

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 2336, 2337 1.988245698 - -0.436487150
2 BD(1)C1-H5 2338, 2339 1.956434370 - -0.284590870
3 BD(1)C1-O6 2340, 2341 1.995420442 - -0.653463919
4 BD(1)C1-H7 2342, 2343 1.956434371 - -0.284590870
5 BD(1)C2-O3 2344, 2345 1.998194299 - -0.910610707
6 BD(2)C2-O3 2346, 2347 1.996384300 - -0.219551801
7 BD(1)C2-H4 2348, 2349 1.986984604 - -0.353253575
8 CR(1)C1 2350 1.999351797 - -9.896738497
9 CR(1)C2 2351 1.999491731 - -9.961218596
10 CR(1)O3 2352 1.999751330 - -18.702141389
11 CR(1)O6 2353 1.999833873 - -18.600005709
12 LP(1)O3 2354 1.984232519 - -0.539874439
13 LP(2)O3 2355 1.887525271 - -0.112666794
14 LP(1)O6 2356 1.986123491 - -0.461526231
15 LP(2)O6 2357 1.875190305 - 0.005530692
16 LP(3)O6 2358 1.868023701 - 0.002836084
17 RY*(1)C1 2359 0.009846465 - 1.186511131
18 RY*(2)C1 2360 0.006687592 - 1.200387243
19 RY*(3)C1 2361 0.003554098 - 1.633092573
20 RY*(4)C1 2362 0.002464450 - 1.073517991
21 RY*(5)C1 2363 0.001116060 - 1.395243457
22 RY*(6)C1 2364 0.000397452 - 1.169458747
23 RY*(7)C1 2365 0.000270087 - 1.728850222
24 RY*(8)C1 2366 0.000083053 - 1.985805547
25 RY*(9)C1 2367 0.000024970 - 1.120067922
26 RY*(10)C1 2368 0.000002691 - 2.729539265
27 RY*(11)C1 2369 0.000000000 - 1.050982537
28 RY*(12)C1 2370 -0.000000000 - 3.151313898
29 RY*(13)C1 2371 0.000000021 - 22.456635921
30 RY*(14)C1 2372 0.000002254 - 3.314945149
31 RY*(15)C1 2373 0.000009494 - 1.799942905
32 RY*(16)C1 2374 0.000000000 - 2.657947847
33 RY*(17)C1 2375 0.000000000 - 1.714006317
34 RY*(18)C1 2376 0.000000000 - 2.837996006
35 RY*(19)C1 2377 0.000000528 - 2.009084027
36 RY*(20)C1 2378 0.000001761 - 3.348491917
37 RY*(21)C1 2379 0.000000077 - 2.029399933
38 RY*(22)C1 2380 0.000000056 - 2.979143964
39 RY*(1)C2 2381 0.015529284 - 1.014381997
40 RY*(2)C2 2382 0.003428262 - 1.882972917
41 RY*(3)C2 2383 0.002138266 - 1.340792314
42 RY*(4)C2 2384 0.001244096 - 1.537197277
43 RY*(5)C2 2385 0.001000941 - 1.788255331
44 RY*(6)C2 2386 0.000395146 - 1.354084165
45 RY*(7)C2 2387 0.000230810 - 1.516156284
46 RY*(8)C2 2388 0.000211391 - 2.440374764
47 RY*(9)C2 2389 0.000020902 - 2.465802783
48 RY*(10)C2 2390 -0.000000000 - 1.876028355
49 RY*(11)C2 2391 0.000000990 - 21.636565715
50 RY*(12)C2 2392 0.000000000 - 2.564101709
51 RY*(13)C2 2393 0.000001539 - 1.800174187
52 RY*(14)C2 2394 0.000000168 - 3.089313829
53 RY*(15)C2 2395 0.000000000 - 2.268111493
54 RY*(16)C2 2396 -0.000000000 - 1.841569294
55 RY*(17)C2 2397 0.000000480 - 2.802831780
56 RY*(18)C2 2398 0.000000000 - 2.867127720
57 RY*(19)C2 2399 0.000000671 - 2.012609621
58 RY*(20)C2 2400 0.000000789 - 2.577993959
59 RY*(21)C2 2401 0.000002153 - 2.939756642
60 RY*(22)C2 2402 0.000001197 - 2.620131327
61 RY*(1)O3 2403 0.007756314 - 0.803533559
62 RY*(2)O3 2404 0.000756176 - 1.542003924
63 RY*(3)O3 2405 0.000423098 - 0.751573998
64 RY*(4)O3 2406 0.000330490 - 1.028737995
65 RY*(5)O3 2407 0.000181738 - 1.756371859
66 RY*(6)O3 2408 0.000129830 - 1.878426963
67 RY*(7)O3 2409 0.000055578 - 2.446768471
68 RY*(8)O3 2410 0.000005827 - 1.007129729
69 RY*(9)O3 2411 0.000004585 - 4.958731394
70 RY*(10)O3 2412 0.000002949 - 1.231513323
71 RY*(11)O3 2413 0.000000000 - 1.278885891
72 RY*(12)O3 2414 -0.000000000 - 4.998348003
73 RY*(13)O3 2415 0.000005134 - 4.978257678
74 RY*(14)O3 2416 0.000000106 - 7.144027651
75 RY*(15)O3 2417 0.000000000 - 1.618070314
76 RY*(16)O3 2418 -0.000000000 - 6.758145931
77 RY*(17)O3 2419 0.000000029 - 49.586626940
78 RY*(18)O3 2420 -0.000000000 - 6.923484846
79 RY*(19)O3 2421 0.000004046 - 2.138561596
80 RY*(20)O3 2422 0.000000283 - 6.836941198
81 RY*(21)O3 2423 0.000003031 - 1.831197545
82 RY*(22)O3 2424 0.000000041 - 6.963218531
83 RY*(1)H4 2425 0.008281706 - 0.552981122
84 RY*(2)H4 2426 0.000172623 - 2.442560965
85 RY*(3)H4 2427 0.000093253 - 2.337300310
86 RY*(4)H4 2428 0.000061873 - 1.866375631
87 RY*(5)H4 2429 0.000047779 - 2.906019651
88 RY*(1)H5 2430 0.006555485 - 0.602856687
89 RY*(2)H5 2431 0.000270448 - 2.475341580
90 RY*(3)H5 2432 0.000144573 - 2.288598145
91 RY*(4)H5 2433 0.000115168 - 2.262007654
92 RY*(5)H5 2434 0.000041073 - 2.894635573
93 RY*(1)O6 2435 0.004270319 - 0.756236154
94 RY*(2)O6 2436 0.003936497 - 0.613233179
95 RY*(3)O6 2437 0.000316264 - 0.987645505
96 RY*(4)O6 2438 0.000120273 - 2.376139032
97 RY*(5)O6 2439 0.000078088 - 1.812808714
98 RY*(6)O6 2440 0.000056831 - 1.770687509
99 RY*(7)O6 2441 0.000026824 - 2.075351998
100 RY*(8)O6 2442 0.000004773 - 2.294759974
101 RY*(9)O6 2443 0.000000818 - 5.038767474
102 RY*(10)O6 2444 0.000000487 - 1.213863171
103 RY*(11)O6 2445 0.000005799 - 1.553479122
104 RY*(12)O6 2446 0.000001124 - 5.049948721
105 RY*(13)O6 2447 0.000001980 - 4.178601783
106 RY*(14)O6 2448 0.000000141 - 7.225328560
107 RY*(15)O6 2449 0.000000102 - 1.996513835
108 RY*(16)O6 2450 0.000000004 - 7.140637519
109 RY*(17)O6 2451 0.000009203 - 1.885544127
110 RY*(18)O6 2452 0.000000706 - 7.089619747
111 RY*(19)O6 2453 0.000000003 - 49.805738706
112 RY*(20)O6 2454 0.000000228 - 6.944509058
113 RY*(21)O6 2455 0.000001010 - 1.967087676
114 RY*(22)O6 2456 0.000000084 - 7.007984601
115 RY*(1)H7 2457 0.006555485 - 0.602856687
116 RY*(2)H7 2458 0.000270448 - 2.475341580
117 RY*(3)H7 2459 0.000144573 - 2.288598145
118 RY*(4)H7 2460 0.000115168 - 2.262007654
119 RY*(5)H7 2461 0.000041073 - 2.894635573
120 BD*(1)C1-C2 0.100208537 - 0.556635581
121 BD*(1)C1-H5 0.084519319 - 0.513107036
122 BD*(1)C1-O6 0.003600542 - 0.658934589
123 BD*(1)C1-H7 0.084519319 - 0.513107036
124 BD*(1)C2-O3 0.009816656 - 0.781117451
125 BD*(2)C2-O3 0.070210671 - 0.173614874
126 BD*(1)C2-H4 0.079433119 - 0.514944980

Quote

FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE.