WebMO Job Summary

385442: C2H3O2(-1) acetate, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

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 -228.6070268 Hartree
Dipole Moment 3.7397 Debye
Server class (387025)
CPU time 91.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 11.4498942 0.38192735989
b 9.9615346 0.33228102756
c 5.5084415 0.18374183049

Partial Charges

Atom Symbol Charge
1 C -0.380920  
2 C 0.431575  
3 O -0.643859  
4 O -0.657402  
5 H 0.083217  
6 H 0.083695  
7 H 0.083695  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -18.86321
2 - 2 - -18.86154
3 - 2 - -10.0584
4 - 2 - -9.98658
5 - 2 - -0.82293
6 - 2 - -0.73775
7 - 2 - -0.53402
8 - 2 - -0.30606
9 - 2 - -0.25147
10 - 2 - -0.24297
11 - 2 - -0.22919
12 - 2 - -0.193
13 - 2 - -0.16735
14 - 2 - -0.05412
15 - 2 - -0.04178
16 - 2 - -0.03489
17 - 0 - 0.13906
18 - 0 - 0.18396
19 - 0 - 0.18587
20 - 0 - 0.18764
21 - 0 - 0.21909
22 - 0 - 0.22526
23 - 0 - 0.22903
24 - 0 - 0.24451
25 - 0 - 0.27525
26 - 0 - 0.30959
27 - 0 - 0.31903
28 - 0 - 0.36001
29 - 0 - 0.37701
30 - 0 - 0.39489
31 - 0 - 0.39929
32 - 0 - 0.40636
33 - 0 - 0.44188
34 - 0 - 0.45481
35 - 0 - 0.463
36 - 0 - 0.48704
37 - 0 - 0.49476
38 - 0 - 0.5801
39 - 0 - 0.59974
40 - 0 - 0.62883
41 - 0 - 0.6603
42 - 0 - 0.6743
43 - 0 - 0.72449
44 - 0 - 0.76489
45 - 0 - 0.79821
46 - 0 - 0.8288
47 - 0 - 0.84887
48 - 0 - 0.85518
49 - 0 - 0.89161
50 - 0 - 0.95901
51 - 0 - 1.00087
52 - 0 - 1.04358
53 - 0 - 1.07722
54 - 0 - 1.2048
55 - 0 - 1.23825
56 - 0 - 1.2451
57 - 0 - 1.25321
58 - 0 - 1.26167
59 - 0 - 1.32779
60 - 0 - 1.34502
61 - 0 - 1.36271
62 - 0 - 1.37868
63 - 0 - 1.38565
64 - 0 - 1.46517
65 - 0 - 1.54289
66 - 0 - 1.61976
67 - 0 - 1.69493
68 - 0 - 1.75495
69 - 0 - 1.77034
70 - 0 - 1.84001
71 - 0 - 1.87557
72 - 0 - 1.88773
73 - 0 - 1.91904
74 - 0 - 1.98843
75 - 0 - 2.02316
76 - 0 - 2.12269
77 - 0 - 2.19882
78 - 0 - 2.2825
79 - 0 - 2.31765
80 - 0 - 2.39172
81 - 0 - 2.44172
82 - 0 - 2.50096
83 - 0 - 2.5511
84 - 0 - 2.62991
85 - 0 - 2.68839
86 - 0 - 2.73506
87 - 0 - 2.82411
88 - 0 - 2.84601
89 - 0 - 2.89511
90 - 0 - 3.01037
91 - 0 - 3.0583
92 - 0 - 3.24308
93 - 0 - 3.35401
94 - 0 - 3.44653
95 - 0 - 3.50489
96 - 0 - 3.54362
97 - 0 - 3.5859
98 - 0 - 3.61328
99 - 0 - 3.65516
100 - 0 - 3.70415
101 - 0 - 3.75081
102 - 0 - 3.95461
103 - 0 - 4.06086
104 - 0 - 4.37201
105 - 0 - 4.40657
106 - 0 - 4.47136
107 - 0 - 5.25869
108 - 0 - 5.28587
109 - 0 - 5.37867
110 - 0 - 5.44056
111 - 0 - 5.95674
112 - 0 - 6.29353
113 - 0 - 6.99568
114 - 0 - 7.0487
115 - 0 - 7.07576
116 - 0 - 7.09528
117 - 0 - 7.25266
118 - 0 - 7.34107
119 - 0 - 7.34605
120 - 0 - 7.45304
121 - 0 - 7.45489
122 - 0 - 7.55849
123 - 0 - 24.13636
124 - 0 - 24.30426
125 - 0 - 50.18939
126 - 0 - 50.23935
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.69089  
2 C 0.76714  
3 O -0.81115  
4 O -0.80482  
5 H 0.17641  
6 H 0.18165  
7 H 0.18165  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999310104 - -9.852119456
2 C1 Val(2S) 1.141069771 - -0.091665677
3 C1 Ryd(4S) 0.001270332 - 1.007082141
4 C1 Ryd(3S) 0.000224515 - 0.886298432
5 C1 Ryd(5S) 0.000000901 - 23.587370528
6 C1 Val(2p) 1.185076677 - 0.092954574
7 C1 Ryd(4p) 0.002989199 - 0.688374699
8 C1 Ryd(3p) 0.000096787 - 0.481714196
9 C1 Ryd(5p) 0.000103940 - 3.307476835
10 C1 Val(2p) 1.164844398 - 0.067909906
11 C1 Ryd(4p) 0.003767671 - 0.593477564
12 C1 Ryd(3p) 0.000438725 - 0.529947167
13 C1 Ryd(5p) 0.000080536 - 3.170763082
14 C1 Val(2p) 1.187443941 - 0.081707253
15 C1 Ryd(4p) 0.000463879 - 0.587970845
16 C1 Ryd(3p) 0.000032042 - 0.452791861
17 C1 Ryd(5p) 0.000045544 - 3.195754723
18 C1 Ryd(3d) 0.000894996 - 2.608217995
19 C1 Ryd(4d) 0.000128138 - 2.814181803
20 C1 Ryd(3d) 0.000445858 - 2.571770930
21 C1 Ryd(4d) 0.000212071 - 2.727898313
22 C1 Ryd(3d) 0.000607437 - 2.439237638
23 C1 Ryd(4d) 0.000076537 - 2.573051341
24 C1 Ryd(3d) 0.000671922 - 2.656640690
25 C1 Ryd(4d) 0.000074274 - 2.913669987
26 C1 Ryd(3d) 0.000347069 - 2.567363053
27 C1 Ryd(4d) 0.000170469 - 2.892267086
28 C2 Cor(1S) 1.999605144 - -9.945545815
29 C2 Val(2S) 0.756662034 - 0.113543138
30 C2 Ryd(3S) 0.004571365 - 1.049620546
31 C2 Ryd(4S) 0.000142994 - 1.519462333
32 C2 Ryd(5S) 0.000043464 - 22.234471304
33 C2 Val(2p) 0.758659978 - 0.242776788
34 C2 Ryd(4p) 0.023166847 - 1.236010916
35 C2 Ryd(3p) 0.000713576 - 0.555748866
36 C2 Ryd(5p) 0.000192333 - 2.655880854
37 C2 Val(2p) 0.885064839 - 0.173487010
38 C2 Ryd(4p) 0.010901858 - 1.387457036
39 C2 Ryd(3p) 0.002047741 - 0.576945255
40 C2 Ryd(5p) 0.000203518 - 2.329659912
41 C2 Val(2p) 0.779619333 - 0.113665078
42 C2 Ryd(4p) 0.003076056 - 0.971743611
43 C2 Ryd(3p) 0.000250008 - 0.484106112
44 C2 Ryd(5p) 0.000359326 - 2.560641970
45 C2 Ryd(4d) 0.001849933 - 3.626268864
46 C2 Ryd(3d) 0.000099636 - 3.119612629
47 C2 Ryd(4d) 0.001964482 - 3.190880183
48 C2 Ryd(3d) 0.000067856 - 2.533719222
49 C2 Ryd(4d) 0.000334411 - 2.892369744
50 C2 Ryd(3d) 0.000063625 - 2.364674676
51 C2 Ryd(4d) 0.002680383 - 3.600400266
52 C2 Ryd(3d) 0.000023576 - 3.309038245
53 C2 Ryd(4d) 0.000248342 - 3.098908850
54 C2 Ryd(3d) 0.000249222 - 2.478555604
55 O3 Cor(1S) 1.999765035 - -18.615822082
56 O3 Val(2S) 1.725642765 - -0.654358640
57 O3 Ryd(3S) 0.000757504 - 1.000386827
58 O3 Ryd(4S) 0.000270813 - 1.754622045
59 O3 Ryd(5S) 0.000000115 - 49.828578080
60 O3 Val(2p) 1.615968313 - -0.054670382
61 O3 Ryd(3p) 0.002236921 - 0.687242253
62 O3 Ryd(4p) 0.000120870 - 1.511062083
63 O3 Ryd(5p) 0.000100608 - 5.671496729
64 O3 Val(2p) 1.830331842 - -0.032129143
65 O3 Ryd(3p) 0.004136651 - 0.737502984
66 O3 Ryd(4p) 0.000047086 - 1.338221184
67 O3 Ryd(5p) 0.000040534 - 5.373228935
68 O3 Val(2p) 1.612334291 - -0.024748034
69 O3 Ryd(3p) 0.001317198 - 0.669508397
70 O3 Ryd(4p) 0.000072072 - 1.146037474
71 O3 Ryd(5p) 0.000004482 - 5.217687091
72 O3 Ryd(3d) 0.005095757 - 2.083971592
73 O3 Ryd(4d) 0.000046316 - 7.197830907
74 O3 Ryd(3d) 0.003569107 - 1.797274495
75 O3 Ryd(4d) 0.000025456 - 7.092591716
76 O3 Ryd(3d) 0.001398715 - 1.732852220
77 O3 Ryd(4d) 0.000024704 - 7.011586829
78 O3 Ryd(3d) 0.005955423 - 2.062919887
79 O3 Ryd(4d) 0.000064288 - 7.197295507
80 O3 Ryd(3d) 0.001818373 - 1.914949250
81 O3 Ryd(4d) 0.000008662 - 7.095497653
82 O4 Cor(1S) 1.999765512 - -18.616945278
83 O4 Val(2S) 1.725286018 - -0.655359148
84 O4 Ryd(3S) 0.001003657 - 1.064566515
85 O4 Ryd(4S) 0.000295243 - 1.686364706
86 O4 Ryd(5S) 0.000000169 - 49.850054132
87 O4 Val(2p) 1.635680760 - -0.053950046
88 O4 Ryd(3p) 0.002218093 - 0.672734756
89 O4 Ryd(4p) 0.000120615 - 1.624644743
90 O4 Ryd(5p) 0.000081092 - 5.571253598
91 O4 Val(2p) 1.817008997 - -0.035253595
92 O4 Ryd(3p) 0.003768004 - 0.720976064
93 O4 Ryd(4p) 0.000059837 - 1.405879368
94 O4 Ryd(5p) 0.000037677 - 5.368123926
95 O4 Val(2p) 1.599500447 - -0.025414766
96 O4 Ryd(3p) 0.001567754 - 0.629988600
97 O4 Ryd(4p) 0.000079105 - 1.195424342
98 O4 Ryd(5p) 0.000007532 - 5.195201381
99 O4 Ryd(3d) 0.005309232 - 2.107725406
100 O4 Ryd(4d) 0.000036410 - 7.196249142
101 O4 Ryd(3d) 0.003626072 - 1.786943044
102 O4 Ryd(4d) 0.000029426 - 7.083874570
103 O4 Ryd(3d) 0.001722834 - 1.737965893
104 O4 Ryd(4d) 0.000024363 - 7.017446797
105 O4 Ryd(3d) 0.005726411 - 2.032038445
106 O4 Ryd(4d) 0.000064639 - 7.193254561
107 O4 Ryd(3d) 0.001788397 - 1.902210967
108 O4 Ryd(4d) 0.000010448 - 7.088908420
109 H5 Val(1S) 0.820955514 - 0.198058557
110 H5 Ryd(2S) 0.001885816 - 0.758992422
111 H5 Ryd(3S) 0.000102991 - 2.299836132
112 H5 Ryd(2p) 0.000442711 - 2.809214757
113 H5 Ryd(2p) 0.000112990 - 2.138927924
114 H5 Ryd(2p) 0.000087602 - 1.978592107
115 H6 Val(1S) 0.816105053 - 0.188590028
116 H6 Ryd(2S) 0.001409257 - 0.712124719
117 H6 Ryd(3S) 0.000094824 - 2.347106137
118 H6 Ryd(2p) 0.000207911 - 2.202691683
119 H6 Ryd(2p) 0.000217240 - 2.117914339
120 H6 Ryd(2p) 0.000310774 - 2.583510438
121 H7 Val(1S) 0.816105053 - 0.188590028
122 H7 Ryd(2S) 0.001409257 - 0.712124719
123 H7 Ryd(3S) 0.000094824 - 2.347106137
124 H7 Ryd(2p) 0.000207911 - 2.202691683
125 H7 Ryd(2p) 0.000217240 - 2.117914339
126 H7 Ryd(2p) 0.000310774 - 2.583510438

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(27.88%)p2.59(72.07%)d0.00(0.05%) 1.147233210 - 0.036567534
2 BD(1)C2(C1) 2s(32.02%)p2.12(67.90%)d0.00(0.08%) 0.947047983 - 0.099803811
3 BD(1)C1(H5) 1s(24.72%)p3.04(75.22%)d0.00(0.05%) 1.181197081 - 0.043456787
4 BD(1)H5(C1) 5s(99.96%)p0.00(0.04%) 0.821310156 - 0.200033133
5 BD(1)C1(H6) 1s(23.69%)p3.22(76.26%)d0.00(0.05%) 1.176410993 - 0.040599390
6 BD(1)H6(C1) 6s(99.96%)p0.00(0.04%) 0.816446306 - 0.190092418
7 BD(1)C1(H7) 1s(23.69%)p3.22(76.26%)d0.00(0.05%) 1.176410993 - 0.040599390
8 BD(1)H7(C1) 7s(99.96%)p0.00(0.04%) 0.816446306 - 0.190092418
9 BD(1)C2(O3) 2s(33.91%)p1.95(65.99%)d0.00(0.10%) 0.728854447 - 0.232649942
10 BD(1)O3(C2) 3s(38.24%)p1.60(61.29%)d0.01(0.47%) 1.320470500 - -0.229228850
11 BD(1)C2(O4) 2s(34.04%)p1.94(65.86%)d0.00(0.10%) 0.729585779 - 0.232150894
12 BD(1)O4(C2) 4s(38.28%)p1.60(61.25%)d0.01(0.47%) 1.320717033 - -0.229842050
13 BD(2)C2(O4) 2s(0.00%)p1.00(99.82%)d0.00(0.18%) 0.781061101 - 0.112911144
14 BD(2)O4(C2) 4s(0.00%)p1.00(99.69%)d0.00(0.31%) 1.604708895 - -0.027443235
15 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999306346 - -9.852140279
16 CR(1)C2 s(100.00%) 1.999605352 - -9.945375892
17 CR(1)O3 s(100.00%)p0.00(0.00%) 1.999763419 - -18.617155132
18 CR(1)O4 s(100.00%)p0.00(0.00%) 1.999763856 - -18.618300339
19 LP(1)O3 s(61.69%)p0.62(38.24%)d0.00(0.07%) 1.978160388 - -0.477926806
20 LP(2)O3 s(0.03%)p99.99(99.71%)d9.69(0.26%) 1.888348852 - -0.029174033
21 LP(3)O3 s(0.00%)p1.00(99.70%)d0.00(0.30%) 1.617217340 - -0.026974478
22 LP(1)O4 s(61.64%)p0.62(38.30%)d0.00(0.07%) 1.977854009 - -0.479007012
23 LP(2)O4 s(0.05%)p99.99(99.70%)d5.06(0.25%) 1.894359206 - -0.030993930
24 RY*(1)C1 s(22.51%)p3.42(77.07%)d0.02(0.42%) 0.004956299 - 0.535785224
25 RY*(2)C1 s(2.93%)p32.91(96.33%)d0.25(0.74%) 0.002902467 - 0.862175687
26 RY*(3)C1 s(3.05%)p5.55(16.95%)d26.21(80.00%) 0.000833335 - 1.835704902
27 RY*(4)C1 s(0.00%)p1.00(49.88%)d1.01(50.12%) 0.000808889 - 1.094847683
28 RY*(5)C1 s(29.31%)p2.06(60.42%)d0.35(10.27%) 0.000426935 - 0.841748639
29 RY*(6)C1 s(0.00%)p1.00(41.86%)d1.39(58.14%) 0.000280660 - 1.478249153
30 RY*(7)C1 s(32.95%)p1.81(59.48%)d0.23(7.57%) 0.000106872 - 1.821291447
31 RY*(8)C1 s(77.84%)p0.28(21.88%)d0.00(0.28%) 0.000000612 - 0.842512406
32 RY*(9)C1 s(26.70%)p2.74(73.26%)d0.00(0.03%) 0.000001379 - 2.309041334
33 RY*(10)C1 s(0.00%)p1.00(89.01%)d0.12(10.98%) 0.000004580 - 0.720434094
34 RY*(11)C1 s(0.00%)p1.00(92.39%)d0.08(7.61%) -0.000000000 - 0.570114230
35 RY*(12)C1 s(0.00%)p1.00(93.12%)d0.07(6.88%) -0.000000000 - 3.342800516
36 RY*(13)C1 s(0.24%)p99.99(92.65%)d29.97(7.11%) 0.000002688 - 3.141516794
37 RY*(14)C1 s(0.05%)p57.54(3.15%)d99.99(96.79%) 0.000000392 - 3.398352473
38 RY*(15)C1 s(0.00%)p1.00(10.65%)d8.39(89.35%) -0.000000000 - 2.279203561
39 RY*(16)C1 s(0.00%)p1.00(10.65%)d8.39(89.35%) -0.000000000 - 2.643849689
40 RY*(17)C1 s(99.88%)p0.00(0.10%)d0.00(0.02%) 0.000000014 - 23.469491489
41 RY*(18)C1 s(0.00%)p1.00(1.52%)d64.80(98.48%) -0.000000000 - 3.135873740
42 RY*(19)C1 s(0.46%)p12.11(5.63%)d99.99(93.91%) 0.000001356 - 2.705016880
43 RY*(20)C1 s(0.02%)p14.48(0.32%)d99.99(99.65%) 0.000001465 - 2.864500245
44 RY*(21)C1 s(1.89%)p1.07(2.01%)d50.88(96.10%) 0.000000668 - 2.521339214
45 RY*(22)C1 s(2.17%)p0.85(1.84%)d44.13(95.98%) 0.000000500 - 2.829175289
46 RY*(1)C2 s(0.01%)p1.00(99.31%)d0.01(0.68%) 0.022365267 - 1.283935008
47 RY*(2)C2 s(17.20%)p4.33(74.52%)d0.48(8.28%) 0.013215174 - 1.425486189
48 RY*(3)C2 s(16.87%)p2.37(40.04%)d2.55(43.09%) 0.003963473 - 1.923351709
49 RY*(4)C2 s(0.00%)p1.00(0.40%)d99.99(99.60%) 0.003337687 - 2.933579924
50 RY*(5)C2 s(0.02%)p99.99(26.13%)d99.99(73.86%) 0.001930854 - 2.587419636
51 RY*(6)C2 s(0.00%)p1.00(82.27%)d0.22(17.73%) 0.001336308 - 1.049831236
52 RY*(7)C2 s(48.44%)p0.83(40.09%)d0.24(11.46%) 0.000208364 - 2.734242054
53 RY*(8)C2 s(21.73%)p2.98(64.75%)d0.62(13.52%) 0.000145087 - 2.827932818
54 RY*(9)C2 s(32.02%)p1.37(43.73%)d0.76(24.26%) 0.000150458 - 3.654480213
55 RY*(10)C2 s(0.22%)p99.99(75.72%)d99.99(24.05%) 0.000033990 - 1.354764572
56 RY*(11)C2 s(0.00%)p1.00(99.86%)d0.00(0.14%) 0.000000000 - 0.471152161
57 RY*(12)C2 s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.000000000 - 2.868653084
58 RY*(13)C2 s(62.47%)p0.19(12.01%)d0.41(25.52%) 0.000009276 - 2.137587643
59 RY*(14)C2 s(0.00%)p1.00(9.97%)d9.03(90.03%) 0.000000001 - 2.923880849
60 RY*(15)C2 s(4.20%)p22.20(93.23%)d0.61(2.57%) 0.000000415 - 2.180068829
61 RY*(16)C2 s(0.00%)p1.00(0.71%)d99.99(99.29%) 0.000000000 - 2.752733245
62 RY*(17)C2 s(0.00%)p1.00(16.98%)d4.89(83.02%) -0.000000000 - 2.528407216
63 RY*(18)C2 s(0.00%)p1.00(0.03%)d99.99(99.97%) -0.000000000 - 2.394532584
64 RY*(19)C2 s(93.09%)p0.05(4.46%)d0.03(2.45%) 0.000004336 - 18.604855649
65 RY*(20)C2 s(1.10%)p1.82(2.01%)d87.70(96.89%) 0.000000732 - 3.396974947
66 RY*(21)C2 s(1.24%)p5.84(7.27%)d73.52(91.49%) 0.000004176 - 2.884915496
67 RY*(22)C2 s(1.41%)p4.99(7.02%)d65.14(91.57%) 0.000001620 - 2.823178235
68 RY*(1)O3 s(2.31%)p41.47(95.92%)d0.76(1.76%) 0.004224911 - 0.903017487
69 RY*(2)O3 s(0.00%)p1.00(91.37%)d0.09(8.63%) 0.001442686 - 1.000007311
70 RY*(3)O3 s(23.52%)p2.28(53.58%)d0.97(22.91%) 0.001051914 - 1.293060145
71 RY*(4)O3 s(39.39%)p0.68(26.62%)d0.86(33.99%) 0.000214406 - 2.116833264
72 RY*(5)O3 s(0.00%)p1.00(10.50%)d8.52(89.50%) 0.000085999 - 1.782447632
73 RY*(6)O3 s(14.03%)p2.19(30.79%)d3.93(55.18%) 0.000074498 - 2.575599882
74 RY*(7)O3 s(15.01%)p3.29(49.32%)d2.38(35.67%) 0.000042626 - 2.755273916
75 RY*(8)O3 s(41.83%)p0.36(15.05%)d1.03(43.12%) 0.000049478 - 1.773853231
76 RY*(9)O3 s(99.90%)p0.00(0.06%)d0.00(0.04%) 0.000000010 - 49.849361656
77 RY*(10)O3 s(2.16%)p38.37(82.91%)d6.91(14.93%) 0.000000365 - 4.536129427
78 RY*(11)O3 s(0.00%)p1.00(95.98%)d0.04(4.02%) 0.000000000 - 1.116831578
79 RY*(12)O3 s(0.00%)p1.00(99.61%)d0.00(0.39%) -0.000000000 - 5.210158791
80 RY*(13)O3 s(51.09%)p0.57(29.33%)d0.38(19.58%) 0.000001376 - 1.656076819
81 RY*(14)O3 s(2.29%)p1.18(2.70%)d41.46(95.00%) 0.000000050 - 6.452890021
82 RY*(15)O3 s(0.00%)p1.00(0.24%)d99.99(99.76%) 0.000000000 - 1.801412936
83 RY*(16)O3 s(0.00%)p1.00(2.05%)d47.68(97.95%) 0.000000000 - 6.961549124
84 RY*(17)O3 s(1.46%)p65.67(95.93%)d1.79(2.61%) 0.000001880 - 1.409176760
85 RY*(18)O3 s(0.00%)p1.00(0.55%)d99.99(99.45%) -0.000000000 - 6.797357293
86 RY*(19)O3 s(1.28%)p68.09(86.82%)d9.33(11.90%) 0.000000434 - 4.842164312
87 RY*(20)O3 s(2.86%)p3.07(8.79%)d30.84(88.35%) 0.000000254 - 6.257353853
88 RY*(21)O3 s(2.89%)p7.93(22.88%)d25.73(74.23%) 0.000002466 - 1.944873694
89 RY*(22)O3 s(0.03%)p1.43(0.04%)d99.99(99.93%) 0.000000047 - 7.085646024
90 RY*(1)O4 s(5.92%)p15.61(92.45%)d0.27(1.63%) 0.004131050 - 0.888691173
91 RY*(2)O4 s(0.00%)p1.00(93.10%)d0.07(6.90%) 0.001774365 - 0.950123662
92 RY*(3)O4 s(28.60%)p1.70(48.72%)d0.79(22.68%) 0.000944243 - 1.159572788
93 RY*(4)O4 s(47.46%)p0.43(20.64%)d0.67(31.89%) 0.000272193 - 2.104314343
94 RY*(5)O4 s(2.50%)p18.99(47.42%)d20.06(50.08%) 0.000109318 - 2.161744087
95 RY*(6)O4 s(0.00%)p1.00(49.05%)d1.04(50.95%) 0.000074272 - 1.495867119
96 RY*(7)O4 s(15.59%)p2.65(41.26%)d2.77(43.15%) 0.000062578 - 2.210859537
97 RY*(8)O4 s(34.47%)p1.05(36.08%)d0.85(29.45%) 0.000038102 - 2.748765000
98 RY*(9)O4 s(1.94%)p49.66(96.30%)d0.91(1.76%) 0.000000229 - 4.342461724
99 RY*(10)O4 s(99.92%)p0.00(0.06%)d0.00(0.02%) 0.000000007 - 49.833905835
100 RY*(11)O4 s(0.00%)p1.00(53.58%)d0.87(46.42%) -0.000000000 - 1.440558309
101 RY*(12)O4 s(0.00%)p1.00(99.04%)d0.01(0.96%) -0.000000000 - 5.194603957
102 RY*(13)O4 s(4.12%)p22.26(91.66%)d1.02(4.22%) 0.000000811 - 4.565075675
103 RY*(14)O4 s(0.26%)p21.60(5.53%)d99.99(94.22%) 0.000000482 - 6.592135247
104 RY*(15)O4 s(0.00%)p1.00(1.75%)d56.25(98.25%) 0.000000000 - 1.783263032
105 RY*(16)O4 s(0.00%)p1.00(1.78%)d55.20(98.22%) 0.000000000 - 6.968381459
106 RY*(17)O4 s(49.27%)p0.28(13.83%)d0.75(36.90%) 0.000004729 - 1.726336058
107 RY*(18)O4 s(0.00%)p1.00(2.01%)d48.68(97.99%) -0.000000000 - 6.816075558
108 RY*(19)O4 s(2.78%)p30.74(85.53%)d4.20(11.69%) 0.000002047 - 1.429212912
109 RY*(20)O4 s(0.08%)p54.92(4.56%)d99.99(95.36%) 0.000000383 - 6.458173456
110 RY*(21)O4 s(7.12%)p2.34(16.66%)d10.71(76.22%) 0.000000918 - 2.191512477
111 RY*(22)O4 s(0.01%)p1.00(0.06%)d99.99(99.93%) 0.000000016 - 7.068859703
112 RY*(1)H5 s(99.73%)p0.00(0.27%) 0.001893964 - 0.763382227
113 RY*(2)H5 s(18.75%)p4.33(81.25%) 0.000180721 - 2.120343167
114 RY*(3)H5 s(78.32%)p0.28(21.68%) 0.000087471 - 2.183481687
115 RY*(4)H5 s(0.00%)p1.00(100.00%) 0.000087602 - 1.978592107
116 RY*(5)H5 s(3.24%)p29.86(96.76%) 0.000027711 - 2.937789578
117 RY*(1)H6 s(97.39%)p0.03(2.61%) 0.001443102 - 0.763713597
118 RY*(2)H6 s(3.15%)p30.75(96.85%) 0.000188666 - 2.005048116
119 RY*(3)H6 s(6.18%)p15.18(93.82%) 0.000128227 - 2.016730548
120 RY*(4)H6 s(88.35%)p0.13(11.65%) 0.000094108 - 2.209505756
121 RY*(5)H6 s(4.97%)p19.13(95.03%) 0.000044651 - 2.966846909
122 RY*(1)H7 s(97.39%)p0.03(2.61%) 0.001443102 - 0.763713597
123 RY*(2)H7 s(3.15%)p30.75(96.85%) 0.000188666 - 2.005048116
124 RY*(3)H7 s(6.18%)p15.18(93.82%) 0.000128227 - 2.016730547
125 RY*(4)H7 s(88.35%)p0.13(11.65%) 0.000094108 - 2.209505755
126 RY*(5)H7 s(4.97%)p19.13(95.03%) 0.000044651 - 2.966846909

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1199, 1200 1.992506506 - -0.398052959
2 BD(1)C1-H5 1201, 1202 1.993376882 - -0.331670233
3 BD(1)C1-H6 1203, 1204 1.985877135 - -0.331612485
4 BD(1)C1-H7 1205, 1206 1.985877135 - -0.331612485
5 BD(1)C2-O3 1207, 1208 1.996568993 - -0.776563741
6 BD(1)C2-O4 1209, 1210 1.996864715 - -0.778750643
7 BD(2)C2-O4 1211, 1212 1.989351824 - -0.134538122
8 CR(1)C1 1213 1.999306346 - -9.852140279
9 CR(1)C2 1214 1.999605352 - -9.945375892
10 CR(1)O3 1215 1.999763418 - -18.617155122
11 CR(1)O4 1216 1.999763856 - -18.618300339
12 LP(1)O3 1217 1.978160387 - -0.477926806
13 LP(2)O3 1218 1.888348852 - -0.029174033
14 LP(3)O3 1219 1.617217340 - -0.026974478
15 LP(1)O4 1220 1.977854009 - -0.479007012
16 LP(2)O4 1221 1.894359206 - -0.030993930
17 RY*(1)C1 1222 0.004956299 - 0.535785224
18 RY*(2)C1 1223 0.002902467 - 0.862175687
19 RY*(3)C1 1224 0.000833335 - 1.835704902
20 RY*(4)C1 1225 0.000808889 - 1.094847683
21 RY*(5)C1 1226 0.000426935 - 0.841748639
22 RY*(6)C1 1227 0.000280660 - 1.478249153
23 RY*(7)C1 1228 0.000106872 - 1.821291447
24 RY*(8)C1 1229 0.000000612 - 0.842512406
25 RY*(9)C1 1230 0.000001379 - 2.309041334
26 RY*(10)C1 1231 0.000004580 - 0.720434094
27 RY*(11)C1 1232 -0.000000000 - 0.570114230
28 RY*(12)C1 1233 -0.000000000 - 3.342800516
29 RY*(13)C1 1234 0.000002688 - 3.141516794
30 RY*(14)C1 1235 0.000000392 - 3.398352473
31 RY*(15)C1 1236 -0.000000000 - 2.279203561
32 RY*(16)C1 1237 -0.000000000 - 2.643849689
33 RY*(17)C1 1238 0.000000014 - 23.469491489
34 RY*(18)C1 1239 -0.000000000 - 3.135873740
35 RY*(19)C1 1240 0.000001356 - 2.705016880
36 RY*(20)C1 1241 0.000001465 - 2.864500245
37 RY*(21)C1 1242 0.000000668 - 2.521339214
38 RY*(22)C1 1243 0.000000500 - 2.829175289
39 RY*(1)C2 1244 0.022365267 - 1.283935008
40 RY*(2)C2 1245 0.013215174 - 1.425486189
41 RY*(3)C2 1246 0.003963473 - 1.923351709
42 RY*(4)C2 1247 0.003337687 - 2.933579924
43 RY*(5)C2 1248 0.001930854 - 2.587419636
44 RY*(6)C2 1249 0.001336308 - 1.049831236
45 RY*(7)C2 1250 0.000208364 - 2.734242054
46 RY*(8)C2 1251 0.000145087 - 2.827932818
47 RY*(9)C2 1252 0.000150458 - 3.654480213
48 RY*(10)C2 1253 0.000033990 - 1.354764572
49 RY*(11)C2 1254 0.000000000 - 0.471152161
50 RY*(12)C2 1255 0.000000000 - 2.868653084
51 RY*(13)C2 1256 0.000009276 - 2.137587643
52 RY*(14)C2 1257 0.000000001 - 2.923880849
53 RY*(15)C2 1258 0.000000415 - 2.180068829
54 RY*(16)C2 1259 0.000000000 - 2.752733245
55 RY*(17)C2 1260 -0.000000000 - 2.528407216
56 RY*(18)C2 1261 -0.000000000 - 2.394532584
57 RY*(19)C2 1262 0.000004336 - 18.604855649
58 RY*(20)C2 1263 0.000000732 - 3.396974947
59 RY*(21)C2 1264 0.000004176 - 2.884915496
60 RY*(22)C2 1265 0.000001620 - 2.823178235
61 RY*(1)O3 1266 0.004224911 - 0.903017487
62 RY*(2)O3 1267 0.001442686 - 1.000007311
63 RY*(3)O3 1268 0.001051914 - 1.293060145
64 RY*(4)O3 1269 0.000214406 - 2.116833264
65 RY*(5)O3 1270 0.000085999 - 1.782447632
66 RY*(6)O3 1271 0.000074498 - 2.575599882
67 RY*(7)O3 1272 0.000042626 - 2.755273916
68 RY*(8)O3 1273 0.000049478 - 1.773853231
69 RY*(9)O3 1274 0.000000010 - 49.849361656
70 RY*(10)O3 1275 0.000000365 - 4.536129427
71 RY*(11)O3 1276 0.000000000 - 1.116831578
72 RY*(12)O3 1277 -0.000000000 - 5.210158791
73 RY*(13)O3 1278 0.000001376 - 1.656076819
74 RY*(14)O3 1279 0.000000050 - 6.452890021
75 RY*(15)O3 1280 0.000000000 - 1.801412936
76 RY*(16)O3 1281 0.000000000 - 6.961549124
77 RY*(17)O3 1282 0.000001880 - 1.409176760
78 RY*(18)O3 1283 -0.000000000 - 6.797357293
79 RY*(19)O3 1284 0.000000434 - 4.842164312
80 RY*(20)O3 1285 0.000000254 - 6.257353853
81 RY*(21)O3 1286 0.000002466 - 1.944873694
82 RY*(22)O3 1287 0.000000047 - 7.085646024
83 RY*(1)O4 1288 0.004131050 - 0.888691173
84 RY*(2)O4 1289 0.001774365 - 0.950123662
85 RY*(3)O4 1290 0.000944243 - 1.159572788
86 RY*(4)O4 1291 0.000272193 - 2.104314343
87 RY*(5)O4 1292 0.000109318 - 2.161744087
88 RY*(6)O4 1293 0.000074272 - 1.495867119
89 RY*(7)O4 1294 0.000062578 - 2.210859537
90 RY*(8)O4 1295 0.000038102 - 2.748765000
91 RY*(9)O4 1296 0.000000229 - 4.342461724
92 RY*(10)O4 1297 0.000000007 - 49.833905835
93 RY*(11)O4 1298 -0.000000000 - 1.440558309
94 RY*(12)O4 1299 -0.000000000 - 5.194603957
95 RY*(13)O4 1300 0.000000811 - 4.565075675
96 RY*(14)O4 1301 0.000000482 - 6.592135247
97 RY*(15)O4 1302 0.000000000 - 1.783263032
98 RY*(16)O4 1303 0.000000000 - 6.968381459
99 RY*(17)O4 1304 0.000004729 - 1.726336058
100 RY*(18)O4 1305 -0.000000000 - 6.816075558
101 RY*(19)O4 1306 0.000002047 - 1.429212912
102 RY*(20)O4 1307 0.000000383 - 6.458173456
103 RY*(21)O4 1308 0.000000918 - 2.191512477
104 RY*(22)O4 1309 0.000000016 - 7.068859703
105 RY*(1)H5 1310 0.001893964 - 0.763382227
106 RY*(2)H5 1311 0.000180721 - 2.120343167
107 RY*(3)H5 1312 0.000087471 - 2.183481687
108 RY*(4)H5 1313 0.000087602 - 1.978592107
109 RY*(5)H5 1314 0.000027711 - 2.937789578
110 RY*(1)H6 1315 0.001443102 - 0.763713597
111 RY*(2)H6 1316 0.000188666 - 2.005048116
112 RY*(3)H6 1317 0.000128227 - 2.016730548
113 RY*(4)H6 1318 0.000094108 - 2.209505756
114 RY*(5)H6 1319 0.000044651 - 2.966846909
115 RY*(1)H7 1320 0.001443102 - 0.763713597
116 RY*(2)H7 1321 0.000188666 - 2.005048116
117 RY*(3)H7 1322 0.000128227 - 2.016730547
118 RY*(4)H7 1323 0.000094108 - 2.209505755
119 RY*(5)H7 1324 0.000044651 - 2.966846909
120 BD*(1)C1-C2 0.101774686 - 0.534424303
121 BD*(1)C1-H5 0.009130354 - 0.575160153
122 BD*(1)C1-H6 0.006980164 - 0.562304293
123 BD*(1)C1-H7 0.006980164 - 0.562304293
124 BD*(1)C2-O3 0.052755954 - 0.779984833
125 BD*(1)C2-O4 0.053438097 - 0.781059487
126 BD*(2)C2-O4 0.396418173 - 0.220006032

Quote

JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH.