WebMO Job Summary

385090: C3H5O(-1) acetone enolate, 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 C3H5O(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -192.621620139 Hartree
Dipole Moment 3.3755 Debye
Server class (386673)
CPU time 101.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 10.4056801 0.34709612675
b 9.3650512 0.31238448300
c 5.0851995 0.16962399701

Partial Charges

Atom Symbol Charge
1 C -0.352533  
2 C 0.225909  
3 C -0.475403  
4 H 0.013115  
5 H 0.030133  
6 O -0.687563  
7 H 0.096289  
8 H 0.075026  
9 H 0.075026  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -18.85279
2 - 2 - -10.01572
3 - 2 - -9.98499
4 - 2 - -9.92551
5 - 2 - -0.77013
6 - 2 - -0.55064
7 - 2 - -0.47971
8 - 2 - -0.31077
9 - 2 - -0.24587
10 - 2 - -0.24295
11 - 2 - -0.23753
12 - 2 - -0.1828
13 - 2 - -0.15756
14 - 2 - -0.13122
15 - 2 - -0.02229
16 - 2 - 0.01505
17 - 0 - 0.13777
18 - 0 - 0.15978
19 - 0 - 0.17849
20 - 0 - 0.18522
21 - 0 - 0.19208
22 - 0 - 0.20338
23 - 0 - 0.21339
24 - 0 - 0.23914
25 - 0 - 0.24733
26 - 0 - 0.26048
27 - 0 - 0.26379
28 - 0 - 0.27552
29 - 0 - 0.28722
30 - 0 - 0.33122
31 - 0 - 0.35239
32 - 0 - 0.35601
33 - 0 - 0.37386
34 - 0 - 0.38141
35 - 0 - 0.42518
36 - 0 - 0.43613
37 - 0 - 0.44589
38 - 0 - 0.47562
39 - 0 - 0.49985
40 - 0 - 0.53357
41 - 0 - 0.58167
42 - 0 - 0.59365
43 - 0 - 0.61644
44 - 0 - 0.65475
45 - 0 - 0.67863
46 - 0 - 0.71486
47 - 0 - 0.73916
48 - 0 - 0.74789
49 - 0 - 0.7526
50 - 0 - 0.77736
51 - 0 - 0.80072
52 - 0 - 0.81658
53 - 0 - 0.83177
54 - 0 - 0.87856
55 - 0 - 0.88502
56 - 0 - 0.94178
57 - 0 - 0.94664
58 - 0 - 0.96965
59 - 0 - 1.0032
60 - 0 - 1.01745
61 - 0 - 1.02362
62 - 0 - 1.16975
63 - 0 - 1.21637
64 - 0 - 1.23117
65 - 0 - 1.25222
66 - 0 - 1.28866
67 - 0 - 1.29756
68 - 0 - 1.33514
69 - 0 - 1.33816
70 - 0 - 1.42258
71 - 0 - 1.43527
72 - 0 - 1.4396
73 - 0 - 1.48454
74 - 0 - 1.56637
75 - 0 - 1.62702
76 - 0 - 1.67437
77 - 0 - 1.72045
78 - 0 - 1.85078
79 - 0 - 1.89989
80 - 0 - 1.9085
81 - 0 - 1.95528
82 - 0 - 1.95805
83 - 0 - 2.00443
84 - 0 - 2.08669
85 - 0 - 2.09646
86 - 0 - 2.219
87 - 0 - 2.26021
88 - 0 - 2.33098
89 - 0 - 2.37919
90 - 0 - 2.38347
91 - 0 - 2.47661
92 - 0 - 2.4991
93 - 0 - 2.55362
94 - 0 - 2.6034
95 - 0 - 2.64388
96 - 0 - 2.66165
97 - 0 - 2.78821
98 - 0 - 2.81141
99 - 0 - 2.84547
100 - 0 - 2.96641
101 - 0 - 3.00415
102 - 0 - 3.03612
103 - 0 - 3.09761
104 - 0 - 3.1031
105 - 0 - 3.30432
106 - 0 - 3.30716
107 - 0 - 3.33419
108 - 0 - 3.44946
109 - 0 - 3.48942
110 - 0 - 3.49777
111 - 0 - 3.57208
112 - 0 - 3.59971
113 - 0 - 3.62681
114 - 0 - 3.70281
115 - 0 - 3.70335
116 - 0 - 3.73517
117 - 0 - 3.80905
118 - 0 - 3.83272
119 - 0 - 3.90222
120 - 0 - 4.02471
121 - 0 - 4.08555
122 - 0 - 4.34677
123 - 0 - 4.37029
124 - 0 - 4.4215
125 - 0 - 4.46595
126 - 0 - 4.93078
127 - 0 - 5.30251
128 - 0 - 5.50002
129 - 0 - 6.16087
130 - 0 - 7.05859
131 - 0 - 7.09376
132 - 0 - 7.28225
133 - 0 - 7.4736
134 - 0 - 7.47903
135 - 0 - 24.06382
136 - 0 - 24.15224
137 - 0 - 24.32422
138 - 0 - 50.25509
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.64692  
2 C 0.38276  
3 C -0.79144  
4 H 0.15426  
5 H 0.16927  
6 O -0.81125  
7 H 0.18912  
8 H 0.17711  
9 H 0.17711  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999298584 - -9.847162603
2 C1 Val(2S) 1.119933935 - -0.081632344
3 C1 Ryd(4S) 0.001021917 - 0.999738054
4 C1 Ryd(3S) 0.000253844 - 0.967326300
5 C1 Ryd(5S) 0.000001677 - 23.505617268
6 C1 Val(2p) 1.188417734 - 0.086744678
7 C1 Ryd(4p) 0.002566366 - 0.652508545
8 C1 Ryd(3p) 0.000325863 - 0.470051302
9 C1 Ryd(5p) 0.000081095 - 3.388697681
10 C1 Val(2p) 1.144853920 - 0.079879047
11 C1 Ryd(4p) 0.002622457 - 0.548395095
12 C1 Ryd(3p) 0.000545070 - 0.544837056
13 C1 Ryd(5p) 0.000072242 - 3.176629351
14 C1 Val(2p) 1.179250292 - 0.086104950
15 C1 Ryd(4p) 0.000571819 - 0.572997241
16 C1 Ryd(3p) 0.000039694 - 0.446960307
17 C1 Ryd(5p) 0.000064830 - 3.284350919
18 C1 Ryd(3d) 0.001189919 - 1.630288382
19 C1 Ryd(4d) 0.000079794 - 3.369294965
20 C1 Ryd(3d) 0.001182944 - 1.435791302
21 C1 Ryd(4d) 0.000247171 - 3.201761423
22 C1 Ryd(3d) 0.001633017 - 1.564468137
23 C1 Ryd(4d) 0.000086084 - 3.340541082
24 C1 Ryd(3d) 0.001506651 - 1.784939573
25 C1 Ryd(4d) 0.000122211 - 3.468534868
26 C1 Ryd(3d) 0.000870732 - 1.689212708
27 C1 Ryd(4d) 0.000080712 - 3.432237142
28 C2 Cor(1S) 1.999164799 - -9.888231227
29 C2 Val(2S) 0.842337186 - 0.079856961
30 C2 Ryd(3S) 0.003051659 - 0.989625065
31 C2 Ryd(4S) 0.000136136 - 3.051000795
32 C2 Ryd(5S) 0.000010938 - 20.713702453
33 C2 Val(2p) 0.971364030 - 0.178418004
34 C2 Ryd(4p) 0.012344002 - 1.163738261
35 C2 Ryd(3p) 0.000741001 - 0.618328415
36 C2 Ryd(5p) 0.000146562 - 2.901314262
37 C2 Val(2p) 0.880971805 - 0.183449722
38 C2 Ryd(4p) 0.011710605 - 1.212330503
39 C2 Ryd(3p) 0.001490096 - 0.624054139
40 C2 Ryd(5p) 0.000100321 - 2.875993510
41 C2 Val(2p) 0.885175997 - 0.118756495
42 C2 Ryd(4p) 0.003021141 - 0.825608269
43 C2 Ryd(3p) 0.000307007 - 0.600236875
44 C2 Ryd(5p) 0.000180015 - 2.694447151
45 C2 Ryd(4d) 0.001007906 - 3.607476791
46 C2 Ryd(3d) 0.000046444 - 2.962152684
47 C2 Ryd(4d) 0.001339656 - 3.156578237
48 C2 Ryd(3d) 0.000007488 - 2.355128226
49 C2 Ryd(4d) 0.000494302 - 3.174955175
50 C2 Ryd(3d) 0.000036813 - 2.281110479
51 C2 Ryd(4d) 0.001763475 - 3.585803943
52 C2 Ryd(3d) 0.000049158 - 3.259889907
53 C2 Ryd(4d) 0.000207652 - 3.322811890
54 C2 Ryd(3d) 0.000037604 - 2.397035232
55 C3 Cor(1S) 1.999142210 - -9.792752348
56 C3 Val(2S) 1.044483800 - 0.008335585
57 C3 Ryd(4S) 0.000542165 - 1.020689944
58 C3 Ryd(3S) 0.000114283 - 0.745124348
59 C3 Ryd(5S) 0.000009738 - 23.462542699
60 C3 Val(2p) 1.099220732 - 0.138971272
61 C3 Ryd(3p) 0.007637796 - 0.548062557
62 C3 Ryd(4p) 0.000400672 - 0.954214486
63 C3 Ryd(5p) 0.000093254 - 3.429944654
64 C3 Val(2p) 1.156287849 - 0.175856437
65 C3 Ryd(4p) 0.004802650 - 0.801069855
66 C3 Ryd(3p) 0.000423996 - 0.768223628
67 C3 Ryd(5p) 0.000088732 - 3.417474892
68 C3 Val(2p) 1.455046880 - 0.079489107
69 C3 Ryd(3p) 0.017868090 - 0.417830999
70 C3 Ryd(4p) 0.000030715 - 0.697648573
71 C3 Ryd(5p) 0.000008489 - 2.936996145
72 C3 Ryd(3d) 0.000930804 - 2.007258905
73 C3 Ryd(4d) 0.000245428 - 3.331691296
74 C3 Ryd(3d) 0.000313780 - 1.632737370
75 C3 Ryd(4d) 0.000007685 - 3.049928860
76 C3 Ryd(3d) 0.000493647 - 1.454734874
77 C3 Ryd(4d) 0.000155814 - 2.928028793
78 C3 Ryd(3d) 0.001667727 - 2.093520281
79 C3 Ryd(4d) 0.000084169 - 3.352666206
80 C3 Ryd(3d) 0.001292517 - 1.860390505
81 C3 Ryd(4d) 0.000048818 - 3.211741905
82 H4 Val(1S) 0.843950755 - 0.231571395
83 H4 Ryd(2S) 0.000990549 - 0.712122847
84 H4 Ryd(3S) 0.000120410 - 2.386063860
85 H4 Ryd(2p) 0.000169690 - 2.678771628
86 H4 Ryd(2p) 0.000250784 - 2.727127316
87 H4 Ryd(2p) 0.000261226 - 2.001484827
88 H5 Val(1S) 0.828059695 - 0.247836847
89 H5 Ryd(2S) 0.001723256 - 1.008819631
90 H5 Ryd(3S) 0.000131407 - 2.106365365
91 H5 Ryd(2p) 0.000075939 - 2.505390408
92 H5 Ryd(2p) 0.000365221 - 2.917602565
93 H5 Ryd(2p) 0.000377380 - 2.012620714
94 O6 Cor(1S) 1.999786055 - -18.608751224
95 O6 Val(2S) 1.707635525 - -0.634138389
96 O6 Ryd(3S) 0.000428121 - 1.250917919
97 O6 Ryd(4S) 0.000091131 - 1.591863262
98 O6 Ryd(5S) 0.000000162 - 49.896734707
99 O6 Val(2p) 1.711630120 - -0.034178246
100 O6 Ryd(3p) 0.003600223 - 0.606647719
101 O6 Ryd(4p) 0.000088279 - 1.664104181
102 O6 Ryd(5p) 0.000033458 - 5.526020463
103 O6 Val(2p) 1.732011004 - -0.033445537
104 O6 Ryd(3p) 0.004150394 - 0.608692104
105 O6 Ryd(4p) 0.000097689 - 1.588465086
106 O6 Ryd(5p) 0.000031142 - 5.498022961
107 O6 Val(2p) 1.632608594 - -0.014054370
108 O6 Ryd(3p) 0.003330446 - 0.557978990
109 O6 Ryd(4p) 0.000075792 - 1.268319058
110 O6 Ryd(5p) 0.000002089 - 5.248649518
111 O6 Ryd(3d) 0.005269456 - 2.158808261
112 O6 Ryd(4d) 0.000016343 - 7.205074001
113 O6 Ryd(3d) 0.001889654 - 1.796313836
114 O6 Ryd(4d) 0.000013148 - 7.062971218
115 O6 Ryd(3d) 0.002484895 - 1.788390609
116 O6 Ryd(4d) 0.000034513 - 7.058135685
117 O6 Ryd(3d) 0.004232576 - 2.028655694
118 O6 Ryd(4d) 0.000064023 - 7.225043740
119 O6 Ryd(3d) 0.001635190 - 1.944008386
120 O6 Ryd(4d) 0.000007530 - 7.109919941
121 H7 Val(1S) 0.807695678 - 0.205332955
122 H7 Ryd(2S) 0.002611287 - 0.957228700
123 H7 Ryd(3S) 0.000103276 - 2.107700105
124 H7 Ryd(2p) 0.000265896 - 2.965152038
125 H7 Ryd(2p) 0.000110734 - 2.191725180
126 H7 Ryd(2p) 0.000095577 - 2.066681857
127 H8 Val(1S) 0.820685967 - 0.187109453
128 H8 Ryd(2S) 0.001602189 - 0.749375048
129 H8 Ryd(3S) 0.000114251 - 2.343265262
130 H8 Ryd(2p) 0.000120095 - 2.189789251
131 H8 Ryd(2p) 0.000175984 - 2.356275670
132 H8 Ryd(2p) 0.000194954 - 2.647200872
133 H9 Val(1S) 0.820685967 - 0.187109453
134 H9 Ryd(2S) 0.001602189 - 0.749375048
135 H9 Ryd(3S) 0.000114251 - 2.343265262
136 H9 Ryd(2p) 0.000120095 - 2.189789251
137 H9 Ryd(2p) 0.000175984 - 2.356275670
138 H9 Ryd(2p) 0.000194954 - 2.647200872

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(29.94%)p2.34(69.96%)d0.00(0.10%) 1.102645866 - 0.052697061
2 BD(1)C2(C1) 2s(28.66%)p2.49(71.30%)d0.00(0.04%) 0.954943957 - 0.106272153
3 BD(1)C1(H7) 1s(23.59%)p3.24(76.33%)d0.00(0.08%) 1.188379317 - 0.045755355
4 BD(1)H7(C1) 7s(99.97%)p0.00(0.03%) 0.807913288 - 0.206971358
5 BD(1)C1(H8) 1s(23.23%)p3.30(76.68%)d0.00(0.10%) 1.173241871 - 0.041886972
6 BD(1)H8(C1) 8s(99.98%)p0.00(0.02%) 0.820870734 - 0.188837562
7 BD(1)C1(H9) 1s(23.23%)p3.30(76.68%)d0.00(0.10%) 1.173241871 - 0.041886972
8 BD(1)H9(C1) 9s(99.98%)p0.00(0.02%) 0.820870734 - 0.188837562
9 BD(1)C2(C3) 2s(40.39%)p1.47(59.57%)d0.00(0.04%) 1.027302419 - 0.131981403
10 BD(1)C3(C2) 3s(38.65%)p1.58(61.16%)d0.00(0.19%) 1.000954399 - 0.158167693
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.92%)d0.00(0.08%) 0.886666089 - 0.117140677
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.468950642 - 0.073005413
13 BD(1)C2(O6) 2s(30.86%)p2.24(69.05%)d0.00(0.09%) 0.718121719 - 0.226503487
14 BD(1)O6(C2) 6s(39.26%)p1.54(60.31%)d0.01(0.42%) 1.295212595 - -0.219941180
15 BD(1)C3(H4) 3s(30.50%)p2.28(69.42%)d0.00(0.08%) 1.148280462 - 0.101784454
16 BD(1)H4(C3) 4s(99.96%)p0.00(0.04%) 0.844256854 - 0.234252453
17 BD(1)C3(H5) 3s(30.73%)p2.25(69.20%)d0.00(0.07%) 1.164081573 - 0.101296407
18 BD(1)H5(C3) 5s(99.96%)p0.00(0.04%) 0.828393076 - 0.250825548
19 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999294686 - -9.847137701
20 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999167731 - -9.888124278
21 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999144663 - -9.793279473
22 CR(1)O6 s(100.00%)p0.00(0.00%) 1.999784517 - -18.610039975
23 LP(1)O6 s(60.68%)p0.65(39.26%)d0.00(0.07%) 1.975304791 - -0.458123950
24 LP(2)O6 s(0.01%)p99.99(99.77%)d15.79(0.21%) 1.894057213 - -0.021066439
25 LP(3)O6 s(0.00%)p1.00(99.74%)d0.00(0.26%) 1.636982717 - -0.016079426
26 RY*(1)C1 s(17.71%)p4.11(72.72%)d0.54(9.56%) 0.004507722 - 0.615149428
27 RY*(2)C1 s(0.29%)p99.99(86.74%)d44.31(12.96%) 0.002325580 - 0.773955912
28 RY*(3)C1 s(0.00%)p1.00(28.85%)d2.47(71.15%) 0.002216600 - 0.823384493
29 RY*(4)C1 s(21.60%)p2.65(57.17%)d0.98(21.23%) 0.000672138 - 1.020837822
30 RY*(5)C1 s(26.28%)p2.12(55.78%)d0.68(17.94%) 0.000152259 - 1.242338947
31 RY*(6)C1 s(0.00%)p1.00(6.10%)d15.41(93.90%) 0.000100468 - 2.548512124
32 RY*(7)C1 s(18.14%)p1.52(27.53%)d3.00(54.33%) 0.000072506 - 1.201566514
33 RY*(8)C1 s(26.20%)p1.93(50.45%)d0.89(23.35%) 0.000051775 - 1.786866945
34 RY*(9)C1 s(31.80%)p1.96(62.46%)d0.18(5.74%) 0.000002569 - 2.228820965
35 RY*(10)C1 s(0.00%)p1.00(60.19%)d0.66(39.81%) 0.000000000 - 1.092489488
36 RY*(11)C1 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.000000000 - 0.344691842
37 RY*(12)C1 s(0.00%)p1.00(95.48%)d0.05(4.52%) 0.000000000 - 3.309134467
38 RY*(13)C1 s(11.11%)p1.47(16.34%)d6.53(72.55%) 0.000004854 - 1.779192039
39 RY*(14)C1 s(1.20%)p1.77(2.12%)d80.78(96.68%) 0.000000463 - 3.418629725
40 RY*(15)C1 s(5.30%)p16.74(88.73%)d1.13(5.97%) 0.000000122 - 3.066006675
41 RY*(16)C1 s(0.00%)p1.00(5.86%)d16.05(94.14%) 0.000000000 - 3.450604658
42 RY*(17)C1 s(99.58%)p0.00(0.28%)d0.00(0.13%) 0.000000035 - 23.305809178
43 RY*(18)C1 s(0.00%)p1.00(3.68%)d26.15(96.32%) 0.000000000 - 2.273706107
44 RY*(19)C1 s(10.44%)p6.73(70.25%)d1.85(19.31%) 0.000007106 - 0.831142631
45 RY*(20)C1 s(1.31%)p2.13(2.79%)d73.36(95.90%) 0.000000949 - 3.526966830
46 RY*(21)C1 s(28.45%)p0.20(5.82%)d2.31(65.73%) 0.000001231 - 1.318168214
47 RY*(22)C1 s(0.60%)p1.74(1.04%)d99.99(98.36%) 0.000000586 - 3.506048764
48 RY*(1)C2 s(7.71%)p11.89(91.72%)d0.07(0.57%) 0.015578739 - 1.088462934
49 RY*(2)C2 s(2.24%)p39.67(88.91%)d3.95(8.85%) 0.007821184 - 1.429234621
50 RY*(3)C2 s(0.00%)p1.00(21.81%)d3.59(78.19%) 0.002405258 - 2.647609948
51 RY*(4)C2 s(0.45%)p99.99(60.94%)d86.42(38.61%) 0.002071295 - 1.885798616
52 RY*(5)C2 s(0.00%)p1.00(68.16%)d0.47(31.84%) 0.001491070 - 1.307764398
53 RY*(6)C2 s(41.75%)p0.58(24.28%)d0.81(33.97%) 0.001006098 - 1.868263340
54 RY*(7)C2 s(39.46%)p0.98(38.54%)d0.56(22.00%) 0.000326951 - 2.233067227
55 RY*(8)C2 s(46.33%)p0.56(25.80%)d0.60(27.87%) 0.000225281 - 3.018618513
56 RY*(9)C2 s(31.76%)p0.80(25.40%)d1.35(42.84%) 0.000067595 - 2.846659964
57 RY*(10)C2 s(6.43%)p8.23(52.92%)d6.32(40.64%) 0.000030221 - 3.179313708
58 RY*(11)C2 s(3.72%)p24.44(90.89%)d1.45(5.39%) 0.000010206 - 1.837805482
59 RY*(12)C2 s(0.00%)p1.00(96.50%)d0.04(3.50%) -0.000000000 - 2.895289497
60 RY*(13)C2 s(98.25%)p0.01(0.51%)d0.01(1.24%) 0.000000000 - 19.311208234
61 RY*(14)C2 s(3.67%)p0.62(2.29%)d25.65(94.04%) 0.000002079 - 2.919224876
62 RY*(15)C2 s(5.64%)p15.76(88.94%)d0.96(5.41%) 0.000005098 - 2.958258707
63 RY*(16)C2 s(0.00%)p1.00(0.04%)d99.99(99.96%) 0.000000000 - 2.447303476
64 RY*(17)C2 s(0.00%)p1.00(14.06%)d6.11(85.94%) -0.000000000 - 2.763520849
65 RY*(18)C2 s(0.00%)p1.00(1.10%)d89.73(98.90%) 0.000000000 - 2.407535757
66 RY*(19)C2 s(0.00%)p1.00(98.43%)d0.02(1.57%) 0.000000000 - 0.620656303
67 RY*(20)C2 s(1.50%)p5.00(7.51%)d60.55(90.99%) 0.000000386 - 3.185715921
68 RY*(21)C2 s(10.33%)p0.10(1.07%)d8.57(88.59%) 0.000000369 - 3.070366751
69 RY*(22)C2 s(0.85%)p0.42(0.36%)d99.99(98.80%) 0.000000050 - 2.430119649
70 RY*(1)C3 s(0.00%)p1.00(94.83%)d0.05(5.17%) 0.004831005 - 0.459214517
71 RY*(2)C3 s(4.41%)p20.51(90.35%)d1.19(5.25%) 0.002879121 - 1.052677118
72 RY*(3)C3 s(26.17%)p2.14(56.13%)d0.68(17.70%) 0.001236988 - 0.930080092
73 RY*(4)C3 s(12.40%)p5.59(69.26%)d1.48(18.33%) 0.000576354 - 0.911599946
74 RY*(5)C3 s(14.23%)p3.15(44.77%)d2.88(41.00%) 0.000192472 - 2.025916111
75 RY*(6)C3 s(0.00%)p1.00(8.40%)d10.91(91.60%) 0.000143455 - 0.914757491
76 RY*(7)C3 s(14.35%)p2.21(31.69%)d3.76(53.96%) 0.000097599 - 1.972213714
77 RY*(8)C3 s(4.75%)p11.14(52.95%)d8.90(42.29%) 0.000037700 - 2.666217532
78 RY*(9)C3 s(26.05%)p1.04(27.05%)d1.80(46.91%) 0.000010328 - 1.901245588
79 RY*(10)C3 s(13.36%)p1.62(21.65%)d4.87(64.99%) 0.000018650 - 1.559120543
80 RY*(11)C3 s(0.00%)p1.00(94.36%)d0.06(5.64%) 0.000000000 - 0.718474111
81 RY*(12)C3 s(0.00%)p1.00(99.24%)d0.01(0.76%) 0.000000000 - 2.910225529
82 RY*(13)C3 s(10.51%)p2.05(21.50%)d6.47(67.99%) 0.000000393 - 2.401652638
83 RY*(14)C3 s(3.80%)p21.72(82.50%)d3.61(13.70%) 0.000000009 - 3.363815848
84 RY*(15)C3 s(0.00%)p1.00(3.12%)d31.00(96.88%) 0.000000000 - 1.547466489
85 RY*(16)C3 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000000000 - 3.075846482
86 RY*(17)C3 s(97.31%)p0.02(1.70%)d0.01(0.98%) 0.000000373 - 22.763992979
87 RY*(18)C3 s(0.00%)p1.00(0.01%)d99.99(99.99%) 0.000000000 - 3.498404691
88 RY*(19)C3 s(28.52%)p2.21(63.02%)d0.30(8.46%) 0.000004380 - 1.045577680
89 RY*(20)C3 s(4.86%)p2.81(13.67%)d16.76(81.47%) 0.000000958 - 3.195947899
90 RY*(21)C3 s(38.46%)p0.54(20.95%)d1.06(40.60%) 0.000000849 - 1.630476579
91 RY*(22)C3 s(0.94%)p3.21(3.03%)d99.99(96.02%) 0.000000067 - 3.546523761
92 RY*(1)H4 s(99.95%)p0.00(0.05%) 0.000993870 - 0.721467160
93 RY*(2)H4 s(0.00%)p1.00(100.00%) 0.000261226 - 2.001484827
94 RY*(3)H4 s(88.28%)p0.13(11.72%) 0.000129709 - 2.435987796
95 RY*(4)H4 s(5.84%)p16.12(94.16%) 0.000063077 - 2.506955517
96 RY*(5)H4 s(5.96%)p15.77(94.04%) 0.000038677 - 2.836994120
97 RY*(1)H5 s(99.42%)p0.01(0.58%) 0.001736493 - 1.007656452
98 RY*(2)H5 s(0.00%)p1.00(100.00%) 0.000377380 - 2.012620714
99 RY*(3)H5 s(88.64%)p0.13(11.36%) 0.000142519 - 2.223476555
100 RY*(4)H5 s(8.48%)p10.79(91.52%) 0.000050080 - 2.415816631
101 RY*(5)H5 s(3.49%)p27.69(96.51%) 0.000033351 - 2.888239629
102 RY*(1)O6 s(0.78%)p99.99(97.97%)d1.61(1.25%) 0.005436279 - 0.704532976
103 RY*(2)O6 s(0.00%)p1.00(97.39%)d0.03(2.61%) 0.003419341 - 0.653887690
104 RY*(3)O6 s(20.32%)p3.80(77.13%)d0.13(2.55%) 0.000433459 - 0.835515165
105 RY*(4)O6 s(55.11%)p0.51(28.25%)d0.30(16.65%) 0.000290001 - 1.726011998
106 RY*(5)O6 s(14.42%)p1.38(19.89%)d4.56(65.69%) 0.000192757 - 2.536646451
107 RY*(6)O6 s(0.00%)p1.00(25.77%)d2.88(74.23%) 0.000037072 - 1.747731750
108 RY*(7)O6 s(7.17%)p3.23(23.11%)d9.73(69.72%) 0.000043234 - 2.247599937
109 RY*(8)O6 s(24.73%)p1.50(37.01%)d1.55(38.26%) 0.000040469 - 2.173857052
110 RY*(9)O6 s(0.93%)p99.99(93.68%)d5.80(5.39%) 0.000000330 - 5.231780539
111 RY*(10)O6 s(53.51%)p0.03(1.61%)d0.84(44.89%) 0.000000906 - 1.720174933
112 RY*(11)O6 s(0.00%)p1.00(68.30%)d0.46(31.70%) -0.000000000 - 1.537999963
113 RY*(12)O6 s(0.00%)p1.00(99.19%)d0.01(0.81%) -0.000000000 - 5.211369344
114 RY*(13)O6 s(6.32%)p11.86(74.93%)d2.97(18.75%) 0.000007943 - 1.725548155
115 RY*(14)O6 s(0.39%)p1.27(0.49%)d99.99(99.12%) 0.000000071 - 7.056823686
116 RY*(15)O6 s(6.11%)p12.56(76.82%)d2.79(17.07%) 0.000000562 - 4.692138004
117 RY*(16)O6 s(0.00%)p1.00(1.44%)d68.62(98.56%) -0.000000000 - 6.942567118
118 RY*(17)O6 s(0.00%)p1.00(7.09%)d13.10(92.91%) 0.000000000 - 1.762761487
119 RY*(18)O6 s(0.00%)p1.00(1.08%)d91.75(98.92%) 0.000000000 - 6.926466616
120 RY*(19)O6 s(99.91%)p0.00(0.06%)d0.00(0.03%) 0.000000008 - 49.880442383
121 RY*(20)O6 s(0.14%)p18.76(2.56%)d99.99(97.31%) 0.000000015 - 6.654649630
122 RY*(21)O6 s(10.16%)p6.59(66.91%)d2.26(22.94%) 0.000003193 - 1.619743960
123 RY*(22)O6 s(0.07%)p3.78(0.25%)d99.99(99.68%) 0.000000078 - 7.096171700
124 RY*(1)H7 s(99.77%)p0.00(0.23%) 0.002618393 - 0.972071346
125 RY*(2)H7 s(57.08%)p0.75(42.92%) 0.000126613 - 2.215699913
126 RY*(3)H7 s(26.92%)p2.71(73.08%) 0.000095961 - 2.448286649
127 RY*(4)H7 s(0.00%)p1.00(100.00%) 0.000095577 - 2.066681857
128 RY*(5)H7 s(16.26%)p5.15(83.74%) 0.000032615 - 2.584109712
129 RY*(1)H8 s(97.75%)p0.02(2.25%) 0.001639232 - 0.819222892
130 RY*(2)H8 s(33.27%)p2.01(66.73%) 0.000140524 - 2.070016193
131 RY*(3)H8 s(16.25%)p5.16(83.75%) 0.000097516 - 2.182536370
132 RY*(4)H8 s(51.65%)p0.94(48.35%) 0.000102221 - 2.381086255
133 RY*(5)H8 s(1.11%)p88.86(98.89%) 0.000043213 - 2.831316284
134 RY*(1)H9 s(97.75%)p0.02(2.25%) 0.001639232 - 0.819222892
135 RY*(2)H9 s(33.27%)p2.01(66.73%) 0.000140524 - 2.070016193
136 RY*(3)H9 s(16.25%)p5.16(83.75%) 0.000097516 - 2.182536370
137 RY*(4)H9 s(51.65%)p0.94(48.35%) 0.000102221 - 2.381086254
138 RY*(5)H9 s(1.11%)p88.86(98.89%) 0.000043213 - 2.831316284

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 463, 464 1.986575706 - -0.396453579
2 BD(1)C1-H7 465, 466 1.991820021 - -0.323201820
3 BD(1)C1-H8 467, 468 1.986327072 - -0.328444845
4 BD(1)C1-H9 469, 470 1.986327072 - -0.328444845
5 BD(1)C2-C3 471, 472 1.990110712 - -0.493542565
6 BD(2)C2-C3 473, 474 1.988819513 - -0.042856476
7 BD(1)C2-O6 475, 476 1.994784884 - -0.757882178
8 BD(1)C3-H4 477, 478 1.985003140 - -0.304873333
9 BD(1)C3-H5 479, 480 1.984853884 - -0.298643444
10 CR(1)C1 481 1.999294686 - -9.847137701
11 CR(1)C2 482 1.999167731 - -9.888124278
12 CR(1)C3 483 1.999144663 - -9.793279473
13 CR(1)O6 484 1.999784517 - -18.610039975
14 LP(1)O6 485 1.975304791 - -0.458123950
15 LP(2)O6 486 1.894057213 - -0.021066439
16 LP(3)O6 487 1.636982717 - -0.016079426
17 RY*(1)C1 488 0.004507722 - 0.615149428
18 RY*(2)C1 489 0.002325580 - 0.773955912
19 RY*(3)C1 490 0.002216600 - 0.823384493
20 RY*(4)C1 491 0.000672138 - 1.020837822
21 RY*(5)C1 492 0.000152259 - 1.242338947
22 RY*(6)C1 493 0.000100468 - 2.548512124
23 RY*(7)C1 494 0.000072506 - 1.201566514
24 RY*(8)C1 495 0.000051775 - 1.786866945
25 RY*(9)C1 496 0.000002569 - 2.228820965
26 RY*(10)C1 497 0.000000000 - 1.092489488
27 RY*(11)C1 498 0.000000000 - 0.344691842
28 RY*(12)C1 499 0.000000000 - 3.309134467
29 RY*(13)C1 500 0.000004854 - 1.779192039
30 RY*(14)C1 501 0.000000463 - 3.418629725
31 RY*(15)C1 502 0.000000122 - 3.066006675
32 RY*(16)C1 503 0.000000000 - 3.450604658
33 RY*(17)C1 504 0.000000035 - 23.305809178
34 RY*(18)C1 505 0.000000000 - 2.273706107
35 RY*(19)C1 506 0.000007106 - 0.831142631
36 RY*(20)C1 507 0.000000949 - 3.526966830
37 RY*(21)C1 508 0.000001231 - 1.318168214
38 RY*(22)C1 509 0.000000586 - 3.506048764
39 RY*(1)C2 510 0.015578739 - 1.088462934
40 RY*(2)C2 511 0.007821184 - 1.429234621
41 RY*(3)C2 512 0.002405258 - 2.647609948
42 RY*(4)C2 513 0.002071295 - 1.885798616
43 RY*(5)C2 514 0.001491070 - 1.307764398
44 RY*(6)C2 515 0.001006098 - 1.868263340
45 RY*(7)C2 516 0.000326951 - 2.233067227
46 RY*(8)C2 517 0.000225281 - 3.018618513
47 RY*(9)C2 518 0.000067595 - 2.846659964
48 RY*(10)C2 519 0.000030221 - 3.179313708
49 RY*(11)C2 520 0.000010206 - 1.837805482
50 RY*(12)C2 521 -0.000000000 - 2.895289497
51 RY*(13)C2 522 0.000000000 - 19.311208234
52 RY*(14)C2 523 0.000002079 - 2.919224876
53 RY*(15)C2 524 0.000005098 - 2.958258707
54 RY*(16)C2 525 0.000000000 - 2.447303476
55 RY*(17)C2 526 -0.000000000 - 2.763520849
56 RY*(18)C2 527 0.000000000 - 2.407535757
57 RY*(19)C2 528 0.000000000 - 0.620656303
58 RY*(20)C2 529 0.000000386 - 3.185715921
59 RY*(21)C2 530 0.000000369 - 3.070366751
60 RY*(22)C2 531 0.000000050 - 2.430119649
61 RY*(1)C3 532 0.004831005 - 0.459214517
62 RY*(2)C3 533 0.002879121 - 1.052677118
63 RY*(3)C3 534 0.001236988 - 0.930080092
64 RY*(4)C3 535 0.000576354 - 0.911599946
65 RY*(5)C3 536 0.000192472 - 2.025916111
66 RY*(6)C3 537 0.000143455 - 0.914757491
67 RY*(7)C3 538 0.000097599 - 1.972213714
68 RY*(8)C3 539 0.000037700 - 2.666217532
69 RY*(9)C3 540 0.000010328 - 1.901245588
70 RY*(10)C3 541 0.000018650 - 1.559120543
71 RY*(11)C3 542 0.000000000 - 0.718474111
72 RY*(12)C3 543 0.000000000 - 2.910225529
73 RY*(13)C3 544 0.000000393 - 2.401652638
74 RY*(14)C3 545 0.000000009 - 3.363815848
75 RY*(15)C3 546 0.000000000 - 1.547466489
76 RY*(16)C3 547 0.000000000 - 3.075846482
77 RY*(17)C3 548 0.000000373 - 22.763992979
78 RY*(18)C3 549 0.000000000 - 3.498404691
79 RY*(19)C3 550 0.000004380 - 1.045577680
80 RY*(20)C3 551 0.000000958 - 3.195947899
81 RY*(21)C3 552 0.000000849 - 1.630476579
82 RY*(22)C3 553 0.000000067 - 3.546523761
83 RY*(1)H4 554 0.000993870 - 0.721467160
84 RY*(2)H4 555 0.000261226 - 2.001484827
85 RY*(3)H4 556 0.000129709 - 2.435987796
86 RY*(4)H4 557 0.000063077 - 2.506955517
87 RY*(5)H4 558 0.000038677 - 2.836994120
88 RY*(1)H5 559 0.001736493 - 1.007656452
89 RY*(2)H5 560 0.000377380 - 2.012620714
90 RY*(3)H5 561 0.000142519 - 2.223476555
91 RY*(4)H5 562 0.000050080 - 2.415816631
92 RY*(5)H5 563 0.000033351 - 2.888239629
93 RY*(1)O6 564 0.005436279 - 0.704532976
94 RY*(2)O6 565 0.003419341 - 0.653887690
95 RY*(3)O6 566 0.000433459 - 0.835515165
96 RY*(4)O6 567 0.000290001 - 1.726011998
97 RY*(5)O6 568 0.000192757 - 2.536646451
98 RY*(6)O6 569 0.000037072 - 1.747731750
99 RY*(7)O6 570 0.000043234 - 2.247599937
100 RY*(8)O6 571 0.000040469 - 2.173857052
101 RY*(9)O6 572 0.000000330 - 5.231780539
102 RY*(10)O6 573 0.000000906 - 1.720174933
103 RY*(11)O6 574 -0.000000000 - 1.537999963
104 RY*(12)O6 575 -0.000000000 - 5.211369344
105 RY*(13)O6 576 0.000007943 - 1.725548155
106 RY*(14)O6 577 0.000000071 - 7.056823686
107 RY*(15)O6 578 0.000000562 - 4.692138004
108 RY*(16)O6 579 -0.000000000 - 6.942567118
109 RY*(17)O6 580 0.000000000 - 1.762761487
110 RY*(18)O6 581 0.000000000 - 6.926466616
111 RY*(19)O6 582 0.000000008 - 49.880442383
112 RY*(20)O6 583 0.000000015 - 6.654649630
113 RY*(21)O6 584 0.000003193 - 1.619743960
114 RY*(22)O6 585 0.000000078 - 7.096171700
115 RY*(1)H7 586 0.002618393 - 0.972071346
116 RY*(2)H7 587 0.000126613 - 2.215699913
117 RY*(3)H7 588 0.000095961 - 2.448286649
118 RY*(4)H7 589 0.000095577 - 2.066681857
119 RY*(5)H7 590 0.000032615 - 2.584109712
120 RY*(1)H8 591 0.001639232 - 0.819222892
121 RY*(2)H8 592 0.000140524 - 2.070016193
122 RY*(3)H8 593 0.000097516 - 2.182536370
123 RY*(4)H8 594 0.000102221 - 2.381086255
124 RY*(5)H8 595 0.000043213 - 2.831316284
125 RY*(1)H9 596 0.001639232 - 0.819222892
126 RY*(2)H9 597 0.000140524 - 2.070016193
127 RY*(3)H9 598 0.000097516 - 2.182536370
128 RY*(4)H9 599 0.000102221 - 2.381086254
129 RY*(5)H9 600 0.000043213 - 2.831316284
130 BD*(1)C1-C2 0.071014116 - 0.555422793
131 BD*(1)C1-H7 0.004472583 - 0.575928533
132 BD*(1)C1-H8 0.007785533 - 0.559169379
133 BD*(1)C1-H9 0.007785533 - 0.559169379
134 BD*(1)C2-C3 0.038146105 - 0.783691660
135 BD*(2)C2-C3 0.366797217 - 0.233002566
136 BD*(1)C2-O6 0.018549429 - 0.764444486
137 BD*(1)C3-H4 0.007534176 - 0.640910240
138 BD*(1)C3-H5 0.007620764 - 0.650765399

Quote

DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC.