WebMO Job Summary

387904: C2H6O anti ethanol, 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 C2H6O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -155.098443999 Hartree
Dipole Moment 1.6740 Debye
Server class (389483)
CPU time 93.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 35.1984301 1.17409324887
b 9.3287217 0.31117266132
c 8.1242406 0.27099549649

Partial Charges

Atom Symbol Charge
1 C -0.334545  
2 C -0.030671  
3 O -0.438142  
4 H 0.261850  
5 H 0.093164  
6 H 0.093164  
7 H 0.111591  
8 H 0.121794  
9 H 0.121794  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.12387
2 - 2 - -10.21834
3 - 2 - -10.15946
4 - 2 - -1.02248
5 - 2 - -0.75391
6 - 2 - -0.61543
7 - 2 - -0.52268
8 - 2 - -0.46991
9 - 2 - -0.40827
10 - 2 - -0.38799
11 - 2 - -0.37022
12 - 2 - -0.33964
13 - 2 - -0.27999
14 - 0 - -0.00114
15 - 0 - 0.02143
16 - 0 - 0.0363
17 - 0 - 0.04367
18 - 0 - 0.06869
19 - 0 - 0.07718
20 - 0 - 0.08074
21 - 0 - 0.12433
22 - 0 - 0.14087
23 - 0 - 0.15422
24 - 0 - 0.16556
25 - 0 - 0.17761
26 - 0 - 0.17853
27 - 0 - 0.21021
28 - 0 - 0.22629
29 - 0 - 0.24025
30 - 0 - 0.24221
31 - 0 - 0.25032
32 - 0 - 0.30216
33 - 0 - 0.33783
34 - 0 - 0.39741
35 - 0 - 0.42138
36 - 0 - 0.45038
37 - 0 - 0.4667
38 - 0 - 0.49835
39 - 0 - 0.50957
40 - 0 - 0.57226
41 - 0 - 0.57882
42 - 0 - 0.59924
43 - 0 - 0.61462
44 - 0 - 0.63678
45 - 0 - 0.68624
46 - 0 - 0.69074
47 - 0 - 0.734
48 - 0 - 0.80104
49 - 0 - 0.89353
50 - 0 - 0.89539
51 - 0 - 0.97862
52 - 0 - 0.9923
53 - 0 - 1.00733
54 - 0 - 1.0562
55 - 0 - 1.06248
56 - 0 - 1.14226
57 - 0 - 1.19641
58 - 0 - 1.2318
59 - 0 - 1.26709
60 - 0 - 1.33152
61 - 0 - 1.34119
62 - 0 - 1.45946
63 - 0 - 1.48202
64 - 0 - 1.54272
65 - 0 - 1.56673
66 - 0 - 1.68154
67 - 0 - 1.71339
68 - 0 - 1.75356
69 - 0 - 1.7965
70 - 0 - 1.81766
71 - 0 - 1.97392
72 - 0 - 2.0667
73 - 0 - 2.0724
74 - 0 - 2.15184
75 - 0 - 2.1809
76 - 0 - 2.21826
77 - 0 - 2.22868
78 - 0 - 2.29119
79 - 0 - 2.34482
80 - 0 - 2.36696
81 - 0 - 2.41609
82 - 0 - 2.44736
83 - 0 - 2.4743
84 - 0 - 2.60737
85 - 0 - 2.66421
86 - 0 - 2.68351
87 - 0 - 2.71064
88 - 0 - 2.7484
89 - 0 - 2.8191
90 - 0 - 2.95388
91 - 0 - 3.16825
92 - 0 - 3.23048
93 - 0 - 3.24331
94 - 0 - 3.25568
95 - 0 - 3.35496
96 - 0 - 3.39735
97 - 0 - 3.39804
98 - 0 - 3.46464
99 - 0 - 3.47889
100 - 0 - 3.52396
101 - 0 - 3.57195
102 - 0 - 3.88501
103 - 0 - 4.19547
104 - 0 - 4.2254
105 - 0 - 4.2355
106 - 0 - 4.48591
107 - 0 - 5.00434
108 - 0 - 5.36422
109 - 0 - 5.78004
110 - 0 - 6.87524
111 - 0 - 6.98452
112 - 0 - 7.01714
113 - 0 - 7.15612
114 - 0 - 7.31964
115 - 0 - 23.89965
116 - 0 - 24.01112
117 - 0 - 49.93872
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.59095  
2 C -0.02415  
3 O -0.75062  
4 H 0.45922  
5 H 0.15056  
6 H 0.15056  
7 H 0.20000  
8 H 0.20268  
9 H 0.20268  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999371824 - -10.019321510
2 C1 Val(2S) 1.097547247 - -0.256396113
3 C1 Ryd(3S) 0.001686832 - 0.719936083
4 C1 Ryd(4S) 0.000366328 - 0.764821785
5 C1 Ryd(5S) 0.000000383 - 23.321101659
6 C1 Val(2p) 1.117698427 - -0.090472702
7 C1 Ryd(4p) 0.002597018 - 0.550160386
8 C1 Ryd(3p) 0.000179362 - 0.386962158
9 C1 Ryd(5p) 0.000068675 - 3.047733720
10 C1 Val(2p) 1.150917844 - -0.088724633
11 C1 Ryd(4p) 0.001195564 - 0.515256717
12 C1 Ryd(3p) 0.000208893 - 0.384562162
13 C1 Ryd(5p) 0.000061919 - 3.012976016
14 C1 Val(2p) 1.213086093 - -0.090517801
15 C1 Ryd(4p) 0.000989169 - 0.504774604
16 C1 Ryd(3p) 0.000070377 - 0.360426638
17 C1 Ryd(5p) 0.000012858 - 3.033368873
18 C1 Ryd(3d) 0.001488665 - 2.057436762
19 C1 Ryd(4d) 0.000061826 - 2.948317283
20 C1 Ryd(3d) 0.000067818 - 1.643965372
21 C1 Ryd(4d) 0.000027933 - 2.588949186
22 C1 Ryd(3d) 0.001634632 - 1.954224655
23 C1 Ryd(4d) 0.000004282 - 2.907195375
24 C1 Ryd(3d) 0.000237265 - 1.735483635
25 C1 Ryd(4d) 0.000078609 - 2.680521653
26 C1 Ryd(3d) 0.001257464 - 1.896433539
27 C1 Ryd(4d) 0.000030930 - 2.837264830
28 C2 Cor(1S) 1.999297433 - -10.094995788
29 C2 Val(2S) 1.013763853 - -0.250080982
30 C2 Ryd(3S) 0.005152479 - 0.812952280
31 C2 Ryd(4S) 0.000292151 - 1.014809720
32 C2 Ryd(5S) 0.000003713 - 22.853816509
33 C2 Val(2p) 0.814932687 - -0.081065980
34 C2 Ryd(4p) 0.002186946 - 0.684001153
35 C2 Ryd(3p) 0.000649169 - 0.323340418
36 C2 Ryd(5p) 0.000198422 - 2.798818616
37 C2 Val(2p) 1.014919253 - -0.089308608
38 C2 Ryd(4p) 0.001744263 - 0.643691400
39 C2 Ryd(3p) 0.000113466 - 0.257079303
40 C2 Ryd(5p) 0.000205548 - 2.816150719
41 C2 Val(2p) 1.160953515 - -0.088907067
42 C2 Ryd(4p) 0.001267926 - 0.712468087
43 C2 Ryd(3p) 0.000058010 - 0.240383512
44 C2 Ryd(5p) 0.000148873 - 2.922108917
45 C2 Ryd(3d) 0.002221922 - 2.030063829
46 C2 Ryd(4d) 0.000260190 - 3.153478373
47 C2 Ryd(3d) 0.001177071 - 1.515808229
48 C2 Ryd(4d) 0.000056815 - 2.678174342
49 C2 Ryd(3d) 0.001533150 - 1.820254658
50 C2 Ryd(4d) 0.000171508 - 2.994085085
51 C2 Ryd(3d) 0.001289822 - 1.646200738
52 C2 Ryd(4d) 0.000146916 - 2.855526181
53 C2 Ryd(3d) 0.001350730 - 1.849842595
54 C2 Ryd(4d) 0.000050930 - 3.030563269
55 O3 Cor(1S) 1.999787513 - -18.922137982
56 O3 Val(2S) 1.689331090 - -0.899564304
57 O3 Ryd(3S) 0.002697264 - 0.714970196
58 O3 Ryd(4S) 0.000139930 - 1.669751527
59 O3 Ryd(5S) 0.000000118 - 49.351404887
60 O3 Val(2p) 1.397523060 - -0.275621235
61 O3 Ryd(3p) 0.003039904 - 0.651814786
62 O3 Ryd(4p) 0.000338195 - 0.892787618
63 O3 Ryd(5p) 0.000019107 - 5.256046696
64 O3 Val(2p) 1.689371409 - -0.297333406
65 O3 Ryd(3p) 0.001090571 - 0.618878031
66 O3 Ryd(4p) 0.000245158 - 0.907143499
67 O3 Ryd(5p) 0.000039779 - 5.076864285
68 O3 Val(2p) 1.959286483 - -0.299252542
69 O3 Ryd(3p) 0.002889549 - 0.483928402
70 O3 Ryd(4p) 0.000087903 - 0.913881807
71 O3 Ryd(5p) 0.000008054 - 4.929106096
72 O3 Ryd(3d) 0.001281650 - 2.618584091
73 O3 Ryd(4d) 0.000072387 - 7.207841375
74 O3 Ryd(3d) 0.000111468 - 2.075017985
75 O3 Ryd(4d) 0.000014109 - 6.763493866
76 O3 Ryd(3d) 0.001458156 - 2.044857125
77 O3 Ryd(4d) 0.000030407 - 6.714478048
78 O3 Ryd(3d) 0.000973301 - 2.259967061
79 O3 Ryd(4d) 0.000026990 - 7.006255625
80 O3 Ryd(3d) 0.000749959 - 2.277682373
81 O3 Ryd(4d) 0.000007345 - 6.856473274
82 H4 Val(1S) 0.536513613 - 0.115561121
83 H4 Ryd(2S) 0.000628145 - 0.766771401
84 H4 Ryd(3S) 0.000305617 - 1.910749365
85 H4 Ryd(2p) 0.000865886 - 2.409370756
86 H4 Ryd(2p) 0.000838638 - 2.082016083
87 H4 Ryd(2p) 0.001625833 - 1.657491029
88 H5 Val(1S) 0.847281803 - 0.005054233
89 H5 Ryd(2S) 0.001517594 - 0.565966522
90 H5 Ryd(3S) 0.000101030 - 2.227381533
91 H5 Ryd(2p) 0.000070589 - 2.051403018
92 H5 Ryd(2p) 0.000212955 - 2.364546128
93 H5 Ryd(2p) 0.000252886 - 2.519057720
94 H6 Val(1S) 0.847281803 - 0.005054233
95 H6 Ryd(2S) 0.001517594 - 0.565966522
96 H6 Ryd(3S) 0.000101030 - 2.227381533
97 H6 Ryd(2p) 0.000070589 - 2.051403018
98 H6 Ryd(2p) 0.000212955 - 2.364546128
99 H6 Ryd(2p) 0.000252886 - 2.519057720
100 H7 Val(1S) 0.798894107 - 0.029040632
101 H7 Ryd(2S) 0.000530613 - 0.695768408
102 H7 Ryd(3S) 0.000103536 - 2.057021507
103 H7 Ryd(2p) 0.000238716 - 2.642978904
104 H7 Ryd(2p) 0.000130429 - 2.209133364
105 H7 Ryd(2p) 0.000101002 - 1.935873172
106 H8 Val(1S) 0.795611362 - 0.039046941
107 H8 Ryd(2S) 0.001096765 - 0.745877477
108 H8 Ryd(3S) 0.000117149 - 2.011238497
109 H8 Ryd(2p) 0.000112539 - 2.027171478
110 H8 Ryd(2p) 0.000177018 - 2.277862090
111 H8 Ryd(2p) 0.000202318 - 2.512172310
112 H9 Val(1S) 0.795611362 - 0.039046941
113 H9 Ryd(2S) 0.001096765 - 0.745877477
114 H9 Ryd(3S) 0.000117149 - 2.011238497
115 H9 Ryd(2p) 0.000112539 - 2.027171478
116 H9 Ryd(2p) 0.000177018 - 2.277862090
117 H9 Ryd(2p) 0.000202318 - 2.512172310

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.86%)p2.46(71.03%)d0.00(0.11%) 0.994238793 - -0.112391459
2 BD(1)C2(C1) 2s(30.65%)p2.26(69.27%)d0.00(0.09%) 1.007781903 - -0.119853249
3 BD(1)C1(H7) 1s(23.37%)p3.27(76.53%)d0.00(0.10%) 1.188538939 - -0.131088420
4 BD(1)H7(C1) 7s(99.97%)p0.00(0.03%) 0.799117206 - 0.030234506
5 BD(1)C1(H8) 1s(23.93%)p3.18(75.98%)d0.00(0.09%) 1.201657270 - -0.133642543
6 BD(1)H8(C1) 8s(99.97%)p0.00(0.03%) 0.795825575 - 0.041043202
7 BD(1)C1(H9) 1s(23.93%)p3.18(75.98%)d0.00(0.09%) 1.201657270 - -0.133642543
8 BD(1)H9(C1) 9s(99.97%)p0.00(0.03%) 0.795825575 - 0.041043202
9 BD(1)C2(O3) 2s(21.87%)p3.56(77.90%)d0.01(0.23%) 0.670888919 - -0.084403147
10 BD(1)O3(C2) 3s(29.44%)p2.39(70.49%)d0.00(0.06%) 1.342314507 - -0.441683431
11 BD(1)C2(H5) 2s(23.96%)p3.17(75.93%)d0.00(0.11%) 1.168231456 - -0.140152308
12 BD(1)H5(C2) 5s(99.97%)p0.00(0.03%) 0.847559998 - 0.008064341
13 BD(1)C2(H6) 2s(23.96%)p3.17(75.93%)d0.00(0.11%) 1.168231456 - -0.140152308
14 BD(1)H6(C2) 6s(99.97%)p0.00(0.03%) 0.847559998 - 0.008064341
15 BD(1)O3(H4) 3s(20.48%)p3.88(79.43%)d0.00(0.08%) 1.456721095 - -0.406199136
16 BD(1)H4(O3) 4s(99.86%)p0.00(0.14%) 0.537251860 - 0.123652704
17 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999369627 - -10.019163947
18 CR(1)C2 s(100.00%) 1.999296157 - -10.094911070
19 CR(1)O3 s(100.00%)p0.00(0.00%) 1.999786911 - -18.922344778
20 LP(1)O3 s(50.14%)p0.99(49.83%)d0.00(0.04%) 1.984641930 - -0.617193360
21 LP(2)O3 s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.962012727 - -0.300609098
22 RY*(1)C1 s(17.60%)p4.56(80.31%)d0.12(2.09%) 0.003429186 - 0.768266702
23 RY*(2)C1 s(0.00%)p1.00(85.04%)d0.18(14.96%) 0.000878114 - 0.687477841
24 RY*(3)C1 s(61.48%)p0.58(35.64%)d0.05(2.88%) 0.000507335 - 1.302903647
25 RY*(4)C1 s(25.46%)p2.35(59.73%)d0.58(14.81%) 0.000322814 - 0.999749607
26 RY*(5)C1 s(0.00%)p1.00(28.84%)d2.47(71.16%) 0.000165828 - 1.714647520
27 RY*(6)C1 s(3.30%)p11.81(38.97%)d17.49(57.73%) 0.000151672 - 1.050404563
28 RY*(7)C1 s(5.19%)p3.36(17.46%)d14.90(77.34%) 0.000025636 - 1.826687569
29 RY*(8)C1 s(6.08%)p11.99(72.94%)d3.45(20.98%) 0.000001312 - 0.750628732
30 RY*(9)C1 s(3.14%)p26.97(84.65%)d3.89(12.21%) 0.000000077 - 2.404468765
31 RY*(10)C1 s(57.96%)p0.36(21.11%)d0.36(20.94%) 0.000000453 - 0.948652425
32 RY*(11)C1 s(0.00%)p1.00(74.75%)d0.34(25.25%) 0.000000000 - 0.824828652
33 RY*(12)C1 s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.000000000 - 3.040089924
34 RY*(13)C1 s(11.18%)p7.76(86.79%)d0.18(2.02%) 0.000002411 - 0.527013196
35 RY*(14)C1 s(2.09%)p1.74(3.63%)d45.20(94.29%) 0.000000365 - 3.103559571
36 RY*(15)C1 s(0.00%)p1.00(5.92%)d15.90(94.08%) -0.000000000 - 1.619840583
37 RY*(16)C1 s(0.00%)p1.00(5.23%)d18.12(94.77%) -0.000000000 - 2.460498428
38 RY*(17)C1 s(3.00%)p31.15(93.40%)d1.20(3.61%) 0.000000028 - 2.465665595
39 RY*(18)C1 s(0.00%)p1.00(0.41%)d99.99(99.59%) 0.000000000 - 2.643785787
40 RY*(19)C1 s(99.42%)p0.00(0.18%)d0.00(0.40%) 0.000000001 - 23.241923531
41 RY*(20)C1 s(0.75%)p2.16(1.61%)d99.99(97.64%) 0.000000046 - 2.713701940
42 RY*(21)C1 s(3.14%)p0.83(2.60%)d30.00(94.26%) 0.000000291 - 1.942936744
43 RY*(22)C1 s(0.12%)p11.25(1.34%)d99.99(98.54%) 0.000000768 - 2.798637922
44 RY*(1)C2 s(38.40%)p0.80(30.73%)d0.80(30.88%) 0.003135309 - 1.175811093
45 RY*(2)C2 s(0.51%)p99.99(63.13%)d71.65(36.36%) 0.002026874 - 0.753976113
46 RY*(3)C2 s(0.00%)p1.00(8.53%)d10.73(91.47%) 0.001567562 - 1.587084474
47 RY*(4)C2 s(0.00%)p1.00(78.22%)d0.28(21.78%) 0.001164099 - 0.904233103
48 RY*(5)C2 s(10.80%)p4.04(43.62%)d4.22(45.59%) 0.001108832 - 1.279395798
49 RY*(6)C2 s(29.26%)p1.83(53.54%)d0.59(17.19%) 0.000526067 - 2.287830745
50 RY*(7)C2 s(31.90%)p2.07(66.17%)d0.06(1.93%) 0.000150551 - 0.713102791
51 RY*(8)C2 s(27.97%)p1.19(33.15%)d1.39(38.89%) 0.000034129 - 1.319434518
52 RY*(9)C2 s(12.16%)p7.06(85.84%)d0.16(2.00%) 0.000000101 - 2.232513577
53 RY*(10)C2 s(13.61%)p2.41(32.77%)d3.94(53.62%) 0.000000115 - 1.300603263
54 RY*(11)C2 s(0.00%)p1.00(99.73%)d0.00(0.27%) -0.000000000 - 0.223813802
55 RY*(12)C2 s(0.00%)p1.00(94.29%)d0.06(5.71%) 0.000000000 - 3.056514073
56 RY*(13)C2 s(2.70%)p26.85(72.40%)d9.23(24.90%) 0.000000506 - 1.734107802
57 RY*(14)C2 s(3.54%)p1.13(4.00%)d26.11(92.45%) 0.000000451 - 3.216216802
58 RY*(15)C2 s(99.81%)p0.00(0.14%)d0.00(0.04%) 0.000000004 - 22.866996579
59 RY*(16)C2 s(0.00%)p1.00(2.77%)d35.16(97.23%) -0.000000000 - 2.943340338
60 RY*(17)C2 s(0.00%)p1.00(15.37%)d5.51(84.63%) -0.000000000 - 1.595251410
61 RY*(18)C2 s(0.00%)p1.00(1.22%)d80.77(98.78%) -0.000000000 - 2.571057245
62 RY*(19)C2 s(2.29%)p40.95(93.77%)d1.72(3.94%) 0.000002202 - 0.415246178
63 RY*(20)C2 s(6.95%)p1.91(13.24%)d11.48(79.81%) 0.000000020 - 2.749984420
64 RY*(21)C2 s(18.99%)p0.41(7.86%)d3.85(73.14%) 0.000000023 - 1.600718340
65 RY*(22)C2 s(0.69%)p0.67(0.46%)d99.99(98.85%) 0.000000028 - 3.101499125
66 RY*(1)O3 s(31.43%)p1.96(61.57%)d0.22(7.00%) 0.002614365 - 0.844342681
67 RY*(2)O3 s(0.00%)p1.00(92.40%)d0.08(7.60%) 0.001846648 - 0.720399972
68 RY*(3)O3 s(60.28%)p0.43(26.13%)d0.23(13.59%) 0.000517498 - 0.761541604
69 RY*(4)O3 s(10.36%)p6.48(67.17%)d2.17(22.47%) 0.000094327 - 1.290461277
70 RY*(5)O3 s(0.00%)p1.00(0.30%)d99.99(99.70%) 0.000026754 - 1.918685698
71 RY*(6)O3 s(1.43%)p48.60(69.40%)d20.43(29.17%) 0.000016911 - 2.162089423
72 RY*(7)O3 s(0.34%)p99.99(95.99%)d10.63(3.67%) 0.000011783 - 1.125177229
73 RY*(8)O3 s(87.52%)p0.14(12.28%)d0.00(0.20%) 0.000003043 - 1.636791253
74 RY*(9)O3 s(0.44%)p99.99(97.54%)d4.64(2.02%) 0.000002177 - 5.068947690
75 RY*(10)O3 s(1.42%)p69.42(98.31%)d0.19(0.27%) 0.000000012 - 5.202740221
76 RY*(11)O3 s(0.00%)p1.00(99.89%)d0.00(0.11%) 0.000000000 - 0.794195778
77 RY*(12)O3 s(0.00%)p1.00(99.90%)d0.00(0.10%) 0.000000000 - 4.925199411
78 RY*(13)O3 s(0.79%)p37.69(29.63%)d88.49(69.58%) 0.000000054 - 2.040652430
79 RY*(14)O3 s(0.00%)p1.00(9.28%)d9.78(90.72%) 0.000000003 - 6.670810612
80 RY*(15)O3 s(99.97%)p0.00(0.03%)d0.00(0.01%) 0.000000000 - 49.323119347
81 RY*(16)O3 s(0.00%)p1.00(0.30%)d99.99(99.70%) -0.000000000 - 6.815096156
82 RY*(17)O3 s(0.00%)p1.00(7.29%)d12.72(92.71%) -0.000000000 - 2.034473872
83 RY*(18)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 6.718068996
84 RY*(19)O3 s(1.59%)p6.51(10.34%)d55.47(88.07%) 0.000003140 - 2.174595110
85 RY*(20)O3 s(0.52%)p26.55(13.76%)d99.99(85.72%) 0.000000660 - 6.039510664
86 RY*(21)O3 s(3.51%)p2.09(7.32%)d25.40(89.16%) 0.000006177 - 2.204130914
87 RY*(22)O3 s(0.36%)p4.09(1.49%)d99.99(98.15%) 0.000000135 - 6.814318647
88 RY*(1)H4 s(0.00%)p1.00(100.00%) 0.001625833 - 1.657491029
89 RY*(2)H4 s(28.06%)p2.56(71.94%) 0.001141317 - 1.688360383
90 RY*(3)H4 s(79.62%)p0.26(20.38%) 0.000505989 - 0.810039852
91 RY*(4)H4 s(88.33%)p0.13(11.67%) 0.000239943 - 2.141394283
92 RY*(5)H4 s(4.12%)p23.25(95.88%) 0.000012789 - 2.521021504
93 RY*(1)H5 s(98.30%)p0.02(1.70%) 0.001557359 - 0.598558696
94 RY*(2)H5 s(40.96%)p1.44(59.04%) 0.000156220 - 2.019252826
95 RY*(3)H5 s(30.00%)p2.33(70.00%) 0.000082069 - 2.309186536
96 RY*(4)H5 s(22.21%)p3.50(77.79%) 0.000053016 - 2.672016367
97 RY*(5)H5 s(8.57%)p10.67(91.43%) 0.000028195 - 2.126330388
98 RY*(1)H6 s(98.30%)p0.02(1.70%) 0.001557359 - 0.598558696
99 RY*(2)H6 s(40.96%)p1.44(59.04%) 0.000156220 - 2.019252826
100 RY*(3)H6 s(30.00%)p2.33(70.00%) 0.000082069 - 2.309186536
101 RY*(4)H6 s(22.21%)p3.50(77.79%) 0.000053016 - 2.672016367
102 RY*(5)H6 s(8.57%)p10.67(91.43%) 0.000028195 - 2.126330388
103 RY*(1)H7 s(93.64%)p0.07(6.36%) 0.000565386 - 0.869768342
104 RY*(2)H7 s(50.35%)p0.99(49.65%) 0.000145518 - 2.027188069
105 RY*(3)H7 s(0.00%)p1.00(100.00%) 0.000101002 - 1.935873172
106 RY*(4)H7 s(50.19%)p0.99(49.81%) 0.000061838 - 2.080676150
107 RY*(5)H7 s(5.84%)p16.12(94.16%) 0.000007453 - 2.626075747
108 RY*(1)H8 s(98.68%)p0.01(1.32%) 0.001112649 - 0.782320874
109 RY*(2)H8 s(57.78%)p0.73(42.22%) 0.000152556 - 2.025649105
110 RY*(3)H8 s(0.37%)p99.99(99.63%) 0.000104465 - 1.973156290
111 RY*(4)H8 s(31.16%)p2.21(68.84%) 0.000078432 - 2.269783210
112 RY*(5)H8 s(12.03%)p7.31(87.97%) 0.000043472 - 2.521416111
113 RY*(1)H9 s(98.68%)p0.01(1.32%) 0.001112649 - 0.782320874
114 RY*(2)H9 s(57.78%)p0.73(42.22%) 0.000152556 - 2.025649105
115 RY*(3)H9 s(0.37%)p99.99(99.63%) 0.000104465 - 1.973156290
116 RY*(4)H9 s(31.16%)p2.21(68.84%) 0.000078432 - 2.269783210
117 RY*(5)H9 s(12.03%)p7.31(87.97%) 0.000043472 - 2.521416112

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 124, 125 1.992183688 - -0.621287297
2 BD(1)C1-H7 126, 127 1.983852885 - -0.499481592
3 BD(1)C1-H8 128, 129 1.988526337 - -0.496092790
4 BD(1)C1-H9 130, 131 1.988526337 - -0.496092790
5 BD(1)C2-O3 132, 133 1.995859346 - -0.809603502
6 BD(1)C2-H5 134, 135 1.987640388 - -0.506563336
7 BD(1)C2-H6 136, 137 1.987640388 - -0.506563336
8 BD(1)O3-H4 138, 139 1.989030353 - -0.714095103
9 CR(1)C1 140 1.999369627 - -10.019163947
10 CR(1)C2 141 1.999296157 - -10.094911070
11 CR(1)O3 142 1.999786911 - -18.922344778
12 LP(1)O3 143 1.984641930 - -0.617193360
13 LP(2)O3 144 1.962012727 - -0.300609098
14 RY*(1)C1 145 0.003429186 - 0.768266702
15 RY*(2)C1 146 0.000878114 - 0.687477841
16 RY*(3)C1 147 0.000507335 - 1.302903647
17 RY*(4)C1 148 0.000322814 - 0.999749607
18 RY*(5)C1 149 0.000165828 - 1.714647520
19 RY*(6)C1 150 0.000151672 - 1.050404563
20 RY*(7)C1 151 0.000025636 - 1.826687569
21 RY*(8)C1 152 0.000001312 - 0.750628732
22 RY*(9)C1 153 0.000000077 - 2.404468765
23 RY*(10)C1 154 0.000000453 - 0.948652425
24 RY*(11)C1 155 0.000000000 - 0.824828652
25 RY*(12)C1 156 0.000000000 - 3.040089924
26 RY*(13)C1 157 0.000002411 - 0.527013196
27 RY*(14)C1 158 0.000000365 - 3.103559571
28 RY*(15)C1 159 -0.000000000 - 1.619840583
29 RY*(16)C1 160 -0.000000000 - 2.460498428
30 RY*(17)C1 161 0.000000028 - 2.465665595
31 RY*(18)C1 162 -0.000000000 - 2.643785787
32 RY*(19)C1 163 0.000000001 - 23.241923531
33 RY*(20)C1 164 0.000000046 - 2.713701940
34 RY*(21)C1 165 0.000000291 - 1.942936744
35 RY*(22)C1 166 0.000000768 - 2.798637922
36 RY*(1)C2 167 0.003135309 - 1.175811093
37 RY*(2)C2 168 0.002026874 - 0.753976113
38 RY*(3)C2 169 0.001567562 - 1.587084474
39 RY*(4)C2 170 0.001164099 - 0.904233103
40 RY*(5)C2 171 0.001108832 - 1.279395798
41 RY*(6)C2 172 0.000526067 - 2.287830745
42 RY*(7)C2 173 0.000150551 - 0.713102791
43 RY*(8)C2 174 0.000034129 - 1.319434518
44 RY*(9)C2 175 0.000000101 - 2.232513577
45 RY*(10)C2 176 0.000000115 - 1.300603263
46 RY*(11)C2 177 -0.000000000 - 0.223813802
47 RY*(12)C2 178 0.000000000 - 3.056514073
48 RY*(13)C2 179 0.000000506 - 1.734107802
49 RY*(14)C2 180 0.000000451 - 3.216216802
50 RY*(15)C2 181 0.000000004 - 22.866996579
51 RY*(16)C2 182 -0.000000000 - 2.943340338
52 RY*(17)C2 183 -0.000000000 - 1.595251410
53 RY*(18)C2 184 -0.000000000 - 2.571057245
54 RY*(19)C2 185 0.000002202 - 0.415246178
55 RY*(20)C2 186 0.000000020 - 2.749984420
56 RY*(21)C2 187 0.000000023 - 1.600718340
57 RY*(22)C2 188 0.000000028 - 3.101499125
58 RY*(1)O3 189 0.002614365 - 0.844342681
59 RY*(2)O3 190 0.001846648 - 0.720399972
60 RY*(3)O3 191 0.000517498 - 0.761541604
61 RY*(4)O3 192 0.000094327 - 1.290461277
62 RY*(5)O3 193 0.000026754 - 1.918685698
63 RY*(6)O3 194 0.000016911 - 2.162089423
64 RY*(7)O3 195 0.000011783 - 1.125177229
65 RY*(8)O3 196 0.000003043 - 1.636791253
66 RY*(9)O3 197 0.000002177 - 5.068947690
67 RY*(10)O3 198 0.000000012 - 5.202740221
68 RY*(11)O3 199 0.000000000 - 0.794195778
69 RY*(12)O3 200 0.000000000 - 4.925199411
70 RY*(13)O3 201 0.000000054 - 2.040652430
71 RY*(14)O3 202 0.000000003 - 6.670810612
72 RY*(15)O3 203 0.000000000 - 49.323119347
73 RY*(16)O3 204 -0.000000000 - 6.815096156
74 RY*(17)O3 205 -0.000000000 - 2.034473872
75 RY*(18)O3 206 -0.000000000 - 6.718068996
76 RY*(19)O3 207 0.000003140 - 2.174595110
77 RY*(20)O3 208 0.000000660 - 6.039510664
78 RY*(21)O3 209 0.000006177 - 2.204130914
79 RY*(22)O3 210 0.000000135 - 6.814318647
80 RY*(1)H4 211 0.001625833 - 1.657491029
81 RY*(2)H4 212 0.001141317 - 1.688360383
82 RY*(3)H4 213 0.000505989 - 0.810039852
83 RY*(4)H4 214 0.000239943 - 2.141394283
84 RY*(5)H4 215 0.000012789 - 2.521021504
85 RY*(1)H5 216 0.001557359 - 0.598558696
86 RY*(2)H5 217 0.000156220 - 2.019252826
87 RY*(3)H5 218 0.000082069 - 2.309186536
88 RY*(4)H5 219 0.000053016 - 2.672016367
89 RY*(5)H5 220 0.000028195 - 2.126330388
90 RY*(1)H6 221 0.001557359 - 0.598558696
91 RY*(2)H6 222 0.000156220 - 2.019252826
92 RY*(3)H6 223 0.000082069 - 2.309186536
93 RY*(4)H6 224 0.000053016 - 2.672016367
94 RY*(5)H6 225 0.000028195 - 2.126330388
95 RY*(1)H7 226 0.000565386 - 0.869768342
96 RY*(2)H7 227 0.000145518 - 2.027188069
97 RY*(3)H7 228 0.000101002 - 1.935873172
98 RY*(4)H7 229 0.000061838 - 2.080676150
99 RY*(5)H7 230 0.000007453 - 2.626075747
100 RY*(1)H8 231 0.001112649 - 0.782320874
101 RY*(2)H8 232 0.000152556 - 2.025649105
102 RY*(3)H8 233 0.000104465 - 1.973156290
103 RY*(4)H8 234 0.000078432 - 2.269783210
104 RY*(5)H8 235 0.000043472 - 2.521416111
105 RY*(1)H9 236 0.001112649 - 0.782320874
106 RY*(2)H9 237 0.000152556 - 2.025649105
107 RY*(3)H9 238 0.000104465 - 1.973156290
108 RY*(4)H9 239 0.000078432 - 2.269783210
109 RY*(5)H9 240 0.000043472 - 2.521416112
110 BD*(1)C1-C2 0.009837008 - 0.389042590
111 BD*(1)C1-H7 0.003803259 - 0.398627678
112 BD*(1)C1-H8 0.008956508 - 0.403493448
113 BD*(1)C1-H9 0.008956508 - 0.403493448
114 BD*(1)C2-O3 0.017344079 - 0.283516923
115 BD*(1)C2-H5 0.028151066 - 0.374475368
116 BD*(1)C2-H6 0.028151066 - 0.374475368
117 BD*(1)O3-H4 0.004942602 - 0.431548670

Quote

IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964