WebMO Job Summary

199167: C2H5ON acetamide Cs, 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) Geom=Connectivity
Method B3LYP
Stoichiometry C2H5NO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -209.292734545 Hartree
Dipole Moment 3.9552 Debye
Server class (200235)
CPU time 18.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 10.8894385 0.36323257005
b 9.2388351 0.30817436708
c 5.1574076 0.17203259997

Partial Charges

Atom Symbol Charge
1 C -0.405733  
2 C 0.458915  
3 N -0.398464  
4 H 0.234661  
5 H 0.217352  
6 O -0.504025  
7 H 0.147570  
8 H 0.147570  
9 H 0.102154  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.08966
2 - 2 - -14.34336
3 - 2 - -10.28065
4 - 2 - -10.1808
5 - 2 - -1.04323
6 - 2 - -0.91514
7 - 2 - -0.74725
8 - 2 - -0.60139
9 - 2 - -0.55148
10 - 2 - -0.4804
11 - 2 - -0.45492
12 - 2 - -0.41377
13 - 2 - -0.40925
14 - 2 - -0.37636
15 - 2 - -0.28233
16 - 2 - -0.2627
17 - 0 - -0.01008
18 - 0 - 0.01152
19 - 0 - 0.02421
20 - 0 - 0.04464
21 - 0 - 0.05272
22 - 0 - 0.06193
23 - 0 - 0.07283
24 - 0 - 0.08839
25 - 0 - 0.09161
26 - 0 - 0.11111
27 - 0 - 0.12203
28 - 0 - 0.13139
29 - 0 - 0.164
30 - 0 - 0.17226
31 - 0 - 0.18655
32 - 0 - 0.21717
33 - 0 - 0.22308
34 - 0 - 0.2411
35 - 0 - 0.24905
36 - 0 - 0.28566
37 - 0 - 0.29381
38 - 0 - 0.30082
39 - 0 - 0.3147
40 - 0 - 0.37696
41 - 0 - 0.40614
42 - 0 - 0.42504
43 - 0 - 0.44383
44 - 0 - 0.48445
45 - 0 - 0.51617
46 - 0 - 0.54088
47 - 0 - 0.55791
48 - 0 - 0.57792
49 - 0 - 0.61615
50 - 0 - 0.63958
51 - 0 - 0.64036
52 - 0 - 0.66604
53 - 0 - 0.6933
54 - 0 - 0.71665
55 - 0 - 0.76643
56 - 0 - 0.77681
57 - 0 - 0.77874
58 - 0 - 0.81843
59 - 0 - 0.84155
60 - 0 - 0.91224
61 - 0 - 0.99948
62 - 0 - 1.02831
63 - 0 - 1.09477
64 - 0 - 1.10862
65 - 0 - 1.12058
66 - 0 - 1.12079
67 - 0 - 1.14882
68 - 0 - 1.15058
69 - 0 - 1.18946
70 - 0 - 1.2714
71 - 0 - 1.31081
72 - 0 - 1.36599
73 - 0 - 1.37951
74 - 0 - 1.45083
75 - 0 - 1.46435
76 - 0 - 1.55659
77 - 0 - 1.69643
78 - 0 - 1.72314
79 - 0 - 1.72578
80 - 0 - 1.75809
81 - 0 - 1.77861
82 - 0 - 1.80508
83 - 0 - 1.8283
84 - 0 - 1.86361
85 - 0 - 1.8911
86 - 0 - 1.99402
87 - 0 - 2.11642
88 - 0 - 2.14441
89 - 0 - 2.2379
90 - 0 - 2.26543
91 - 0 - 2.32626
92 - 0 - 2.34657
93 - 0 - 2.35732
94 - 0 - 2.4419
95 - 0 - 2.53607
96 - 0 - 2.61573
97 - 0 - 2.64241
98 - 0 - 2.65139
99 - 0 - 2.68383
100 - 0 - 2.76499
101 - 0 - 2.82126
102 - 0 - 2.86049
103 - 0 - 2.99529
104 - 0 - 3.17598
105 - 0 - 3.18085
106 - 0 - 3.2765
107 - 0 - 3.32124
108 - 0 - 3.35628
109 - 0 - 3.38717
110 - 0 - 3.44029
111 - 0 - 3.4776
112 - 0 - 3.52843
113 - 0 - 3.55452
114 - 0 - 3.58724
115 - 0 - 3.85205
116 - 0 - 3.90157
117 - 0 - 4.20302
118 - 0 - 4.25566
119 - 0 - 4.33688
120 - 0 - 4.82617
121 - 0 - 4.89047
122 - 0 - 4.91779
123 - 0 - 4.95778
124 - 0 - 5.05679
125 - 0 - 5.07189
126 - 0 - 5.19955
127 - 0 - 5.32792
128 - 0 - 5.53113
129 - 0 - 6.07559
130 - 0 - 6.8409
131 - 0 - 6.8689
132 - 0 - 7.07088
133 - 0 - 7.23057
134 - 0 - 7.28485
135 - 0 - 23.96417
136 - 0 - 24.05629
137 - 0 - 35.6135
138 - 0 - 50.04221
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.66151  
2 C 0.67293  
3 N -0.81341  
4 H 0.39802  
5 H 0.38683  
6 O -0.63667  
7 H 0.23003  
8 H 0.23003  
9 H 0.19374  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999282084 - -10.041906661
2 C1 Val(2S) 1.116592668 - -0.275557610
3 C1 Ryd(4S) 0.000489802 - 1.062239327
4 C1 Ryd(3S) 0.000119162 - 0.718359255
5 C1 Ryd(5S) 0.000001070 - 23.264646348
6 C1 Val(2p) 1.169117318 - -0.117669915
7 C1 Ryd(4p) 0.002101097 - 0.545519982
8 C1 Ryd(3p) 0.000208533 - 0.279356994
9 C1 Ryd(5p) 0.000052986 - 2.995053277
10 C1 Val(2p) 1.137001088 - -0.108597571
11 C1 Ryd(4p) 0.001624488 - 0.591843750
12 C1 Ryd(3p) 0.000101299 - 0.321371066
13 C1 Ryd(5p) 0.000048953 - 3.068601817
14 C1 Val(2p) 1.227703622 - -0.118286344
15 C1 Ryd(4p) 0.000868480 - 0.503888083
16 C1 Ryd(3p) 0.000026604 - 0.232812321
17 C1 Ryd(5p) 0.000036162 - 3.053936242
18 C1 Ryd(3d) 0.002031407 - 1.832887608
19 C1 Ryd(4d) 0.000067740 - 3.134899603
20 C1 Ryd(3d) 0.001328920 - 1.635476038
21 C1 Ryd(4d) 0.000102062 - 3.070866670
22 C1 Ryd(3d) 0.000490085 - 1.324162097
23 C1 Ryd(4d) 0.000068533 - 2.780533645
24 C1 Ryd(3d) 0.000528355 - 1.573234997
25 C1 Ryd(4d) 0.000107943 - 3.009376545
26 C1 Ryd(3d) 0.001364637 - 1.645657870
27 C1 Ryd(4d) 0.000040420 - 3.091638525
28 C2 Cor(1S) 1.999494052 - -10.158964018
29 C2 Val(2S) 0.787662045 - -0.129999458
30 C2 Ryd(3S) 0.004154956 - 0.773394125
31 C2 Ryd(4S) 0.000117099 - 2.056845439
32 C2 Ryd(5S) 0.000038092 - 21.132604367
33 C2 Val(2p) 0.886042428 - -0.041123817
34 C2 Ryd(4p) 0.006745081 - 1.169846507
35 C2 Ryd(3p) 0.000865901 - 0.442000387
36 C2 Ryd(5p) 0.000099059 - 2.251021600
37 C2 Val(2p) 0.845852956 - -0.020174417
38 C2 Ryd(4p) 0.015866992 - 1.146042600
39 C2 Ryd(3p) 0.000746989 - 0.500605555
40 C2 Ryd(5p) 0.000130677 - 2.362213429
41 C2 Val(2p) 0.770705604 - -0.115417537
42 C2 Ryd(4p) 0.001774618 - 0.716033604
43 C2 Ryd(3p) 0.000257088 - 0.388650498
44 C2 Ryd(5p) 0.000319183 - 2.365930491
45 C2 Ryd(4d) 0.001906836 - 3.437685539
46 C2 Ryd(3d) 0.000039212 - 3.254264107
47 C2 Ryd(4d) 0.001039336 - 2.716101667
48 C2 Ryd(3d) 0.000054311 - 2.359179682
49 C2 Ryd(4d) 0.001310614 - 2.874183664
50 C2 Ryd(3d) 0.000033401 - 2.346181697
51 C2 Ryd(4d) 0.001426000 - 3.404208384
52 C2 Ryd(3d) 0.000044786 - 2.897222385
53 C2 Ryd(4d) 0.000265247 - 2.905477032
54 C2 Ryd(3d) 0.000077405 - 2.495383025
55 N3 Cor(1S) 1.999402143 - -14.175443510
56 N3 Val(2S) 1.326046103 - -0.579133178
57 N3 Ryd(4S) 0.000586980 - 1.364335976
58 N3 Ryd(3S) 0.000081509 - 0.783384002
59 N3 Ryd(5S) 0.000000407 - 35.163993783
60 N3 Val(2p) 1.334614567 - -0.253714857
61 N3 Ryd(3p) 0.002643585 - 0.502086291
62 N3 Ryd(4p) 0.000304006 - 0.628855927
63 N3 Ryd(5p) 0.000052786 - 4.505051402
64 N3 Val(2p) 1.382586064 - -0.233446858
65 N3 Ryd(4p) 0.002228047 - 0.814483137
66 N3 Ryd(3p) 0.000059172 - 0.617430858
67 N3 Ryd(5p) 0.000010901 - 4.475472259
68 N3 Val(2p) 1.752357377 - -0.273772294
69 N3 Ryd(3p) 0.004463146 - 0.367297156
70 N3 Ryd(4p) 0.000040157 - 0.608512442
71 N3 Ryd(5p) 0.000004676 - 3.790716213
72 N3 Ryd(3d) 0.001910867 - 1.660998511
73 N3 Ryd(4d) 0.000120253 - 4.983867057
74 N3 Ryd(3d) 0.000569342 - 1.234061032
75 N3 Ryd(4d) 0.000053454 - 4.670517997
76 N3 Ryd(3d) 0.000203034 - 1.108165538
77 N3 Ryd(4d) 0.000017660 - 4.555229247
78 N3 Ryd(3d) 0.002676227 - 1.675234975
79 N3 Ryd(4d) 0.000056001 - 4.973364347
80 N3 Ryd(3d) 0.002304606 - 1.469535023
81 N3 Ryd(4d) 0.000016589 - 4.792631172
82 H4 Val(1S) 0.599036985 - 0.078433866
83 H4 Ryd(2S) 0.001637199 - 0.961839659
84 H4 Ryd(3S) 0.000193557 - 1.956306779
85 H4 Ryd(2p) 0.000190387 - 2.501730929
86 H4 Ryd(2p) 0.000263907 - 2.467835339
87 H4 Ryd(2p) 0.000654583 - 1.838814322
88 H5 Val(1S) 0.611127901 - 0.066811855
89 H5 Ryd(2S) 0.000715761 - 0.828304954
90 H5 Ryd(3S) 0.000226768 - 2.085336701
91 H5 Ryd(2p) 0.000156636 - 2.274333544
92 H5 Ryd(2p) 0.000304260 - 2.754199007
93 H5 Ryd(2p) 0.000641375 - 1.840736818
94 O6 Cor(1S) 1.999747508 - -18.823455135
95 O6 Val(2S) 1.697539074 - -0.869465574
96 O6 Ryd(3S) 0.001063839 - 1.310022204
97 O6 Ryd(4S) 0.000090400 - 1.354532239
98 O6 Ryd(5S) 0.000000229 - 49.542044811
99 O6 Val(2p) 1.840785665 - -0.246826366
100 O6 Ryd(3p) 0.004457474 - 0.629206927
101 O6 Ryd(4p) 0.000024737 - 1.100359582
102 O6 Ryd(5p) 0.000008749 - 5.115855416
103 O6 Val(2p) 1.583026331 - -0.282018786
104 O6 Ryd(3p) 0.001012383 - 0.637997728
105 O6 Ryd(4p) 0.000075168 - 1.085850480
106 O6 Ryd(5p) 0.000078548 - 5.590742787
107 O6 Val(2p) 1.487564964 - -0.235071745
108 O6 Ryd(3p) 0.000794107 - 0.560831034
109 O6 Ryd(4p) 0.000030698 - 0.950870473
110 O6 Ryd(5p) 0.000003935 - 4.958872751
111 O6 Ryd(3d) 0.006214204 - 1.880724644
112 O6 Ryd(4d) 0.000078957 - 7.006022680
113 O6 Ryd(3d) 0.000407073 - 1.525081835
114 O6 Ryd(4d) 0.000005872 - 6.772850118
115 O6 Ryd(3d) 0.005277648 - 1.622479847
116 O6 Ryd(4d) 0.000033450 - 6.892654401
117 O6 Ryd(3d) 0.006176001 - 1.977582119
118 O6 Ryd(4d) 0.000034785 - 7.004924529
119 O6 Ryd(3d) 0.002128953 - 1.740101092
120 O6 Ryd(4d) 0.000007563 - 6.883365080
121 H7 Val(1S) 0.768797929 - 0.026184342
122 H7 Ryd(2S) 0.000609164 - 0.670491506
123 H7 Ryd(3S) 0.000083540 - 2.066944713
124 H7 Ryd(2p) 0.000162597 - 2.246061889
125 H7 Ryd(2p) 0.000124823 - 1.958509053
126 H7 Ryd(2p) 0.000191298 - 2.478146575
127 H8 Val(1S) 0.768797929 - 0.026184342
128 H8 Ryd(2S) 0.000609164 - 0.670491506
129 H8 Ryd(3S) 0.000083540 - 2.066944713
130 H8 Ryd(2p) 0.000162597 - 2.246061889
131 H8 Ryd(2p) 0.000124823 - 1.958509053
132 H8 Ryd(2p) 0.000191298 - 2.478146575
133 H9 Val(1S) 0.804935189 - 0.007344971
134 H9 Ryd(2S) 0.000767834 - 0.542928211
135 H9 Ryd(3S) 0.000074768 - 2.181122958
136 H9 Ryd(2p) 0.000097894 - 2.098110222
137 H9 Ryd(2p) 0.000273690 - 2.727833974
138 H9 Ryd(2p) 0.000109150 - 1.884507896

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(27.59%)p2.62(72.25%)d0.01(0.16%) 1.041015426 - -0.138859110
2 BD(1)C2(C1) 2s(35.78%)p1.79(64.18%)d0.00(0.04%) 1.004303757 - -0.135160857
3 BD(1)C1(H7) 1s(23.85%)p3.19(76.06%)d0.00(0.09%) 1.212461237 - -0.155716566
4 BD(1)H7(C1) 7s(99.98%)p0.00(0.02%) 0.768974427 - 0.027377819
5 BD(1)C1(H8) 1s(23.85%)p3.19(76.06%)d0.00(0.09%) 1.212461237 - -0.155716566
6 BD(1)H8(C1) 8s(99.98%)p0.00(0.02%) 0.768974427 - 0.027377819
7 BD(1)C1(H9) 1s(24.69%)p3.05(75.22%)d0.00(0.09%) 1.190480082 - -0.154857151
8 BD(1)H9(C1) 9s(99.97%)p0.00(0.03%) 0.805141752 - 0.008961577
9 BD(1)C2(N3) 2s(31.01%)p2.22(68.90%)d0.00(0.09%) 0.805149759 - -0.054409746
10 BD(1)N3(C2) 3s(39.44%)p1.53(60.34%)d0.01(0.22%) 1.263270972 - -0.340934374
11 BD(1)C2(O6) 2s(33.18%)p2.01(66.72%)d0.00(0.10%) 0.715663978 - 0.029127132
12 BD(1)O6(C2) 6s(40.96%)p1.43(58.52%)d0.01(0.52%) 1.293414426 - -0.468186323
13 BD(2)C2(O6) 2s(0.00%)p1.00(99.83%)d0.00(0.17%) 0.771944411 - -0.115931870
14 BD(2)O6(C2) 6s(0.00%)p1.00(99.63%)d0.00(0.37%) 1.493163654 - -0.237205500
15 BD(1)N3(H4) 3s(29.72%)p2.36(70.17%)d0.00(0.12%) 1.400365451 - -0.353048729
16 BD(1)H4(N3) 4s(99.95%)p0.00(0.05%) 0.599304572 - 0.084282534
17 BD(1)N3(H5) 3s(30.65%)p2.26(69.22%)d0.00(0.12%) 1.388502027 - -0.356751623
18 BD(1)H5(N3) 5s(99.96%)p0.00(0.04%) 0.611400498 - 0.071556526
19 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999278325 - -10.041941567
20 CR(1)C2 s(100.00%) 1.999494384 - -10.158932465
21 CR(1)N3 s(100.00%)p0.00(0.00%) 1.999401455 - -14.176067536
22 CR(1)O6 s(100.00%)p0.00(0.00%) 1.999745652 - -18.824874116
23 LP(1)N3 s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.755621991 - -0.275229005
24 LP(1)O6 s(59.01%)p0.69(40.89%)d0.00(0.09%) 1.978827014 - -0.678978273
25 LP(2)O6 s(0.01%)p99.99(99.68%)d31.06(0.31%) 1.865739843 - -0.247582757
26 RY*(1)C1 s(2.46%)p37.55(92.34%)d2.12(5.20%) 0.002509907 - 0.707190281
27 RY*(2)C1 s(25.55%)p2.35(60.01%)d0.57(14.44%) 0.001371084 - 0.775080178
28 RY*(3)C1 s(0.00%)p1.00(67.20%)d0.49(32.80%) 0.001151749 - 0.533063643
29 RY*(4)C1 s(6.78%)p5.24(35.56%)d8.50(57.65%) 0.000358337 - 0.970210070
30 RY*(5)C1 s(0.00%)p1.00(13.59%)d6.36(86.41%) 0.000204393 - 1.480231820
31 RY*(6)C1 s(34.60%)p1.36(47.11%)d0.53(18.29%) 0.000125921 - 1.512847297
32 RY*(7)C1 s(0.12%)p99.99(54.11%)d99.99(45.78%) 0.000034404 - 1.628453899
33 RY*(8)C1 s(36.42%)p1.33(48.47%)d0.41(15.11%) 0.000034095 - 1.489978561
34 RY*(9)C1 s(13.13%)p6.00(78.77%)d0.62(8.09%) 0.000003869 - 2.280854315
35 RY*(10)C1 s(26.72%)p2.42(64.64%)d0.32(8.64%) 0.000000669 - 2.137335378
36 RY*(11)C1 s(0.00%)p1.00(86.29%)d0.16(13.71%) 0.000000000 - 0.968887870
37 RY*(12)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 2.528959920
38 RY*(13)C1 s(23.01%)p1.46(33.59%)d1.89(43.40%) 0.000003821 - 1.039697950
39 RY*(14)C1 s(0.53%)p2.85(1.52%)d99.99(97.95%) 0.000001294 - 3.141696210
40 RY*(15)C1 s(99.15%)p0.01(0.66%)d0.00(0.19%) 0.000000046 - 23.064552009
41 RY*(16)C1 s(0.00%)p1.00(6.33%)d14.80(93.67%) 0.000000000 - 2.933732849
42 RY*(17)C1 s(0.00%)p1.00(22.78%)d3.39(77.22%) 0.000000000 - 1.326674613
43 RY*(18)C1 s(0.00%)p1.00(3.93%)d24.41(96.07%) -0.000000000 - 2.827673958
44 RY*(19)C1 s(10.23%)p4.02(41.15%)d4.75(48.62%) 0.000003851 - 1.432944740
45 RY*(20)C1 s(2.49%)p8.65(21.54%)d30.51(75.96%) 0.000003559 - 2.721544684
46 RY*(21)C1 s(18.09%)p0.72(13.02%)d3.81(68.90%) 0.000000910 - 1.149360784
47 RY*(22)C1 s(0.75%)p10.44(7.80%)d99.99(91.45%) 0.000001306 - 3.070463888
48 RY*(1)C2 s(11.61%)p7.59(88.11%)d0.02(0.28%) 0.015573498 - 1.047215894
49 RY*(2)C2 s(2.59%)p31.80(82.35%)d5.81(15.06%) 0.007541513 - 1.475545810
50 RY*(3)C2 s(0.00%)p1.00(20.50%)d3.88(79.50%) 0.002674907 - 2.235724376
51 RY*(4)C2 s(6.29%)p7.73(48.61%)d7.17(45.10%) 0.002025896 - 1.943101342
52 RY*(5)C2 s(33.20%)p0.72(23.97%)d1.29(42.83%) 0.001244753 - 1.705639844
53 RY*(6)C2 s(0.00%)p1.00(40.07%)d1.50(59.93%) 0.000874836 - 1.536208690
54 RY*(7)C2 s(29.80%)p1.17(34.86%)d1.19(35.34%) 0.000294198 - 2.097829019
55 RY*(8)C2 s(42.75%)p1.00(42.80%)d0.34(14.45%) 0.000178760 - 4.854431375
56 RY*(9)C2 s(21.94%)p2.10(46.05%)d1.46(32.01%) 0.000077223 - 1.648195251
57 RY*(10)C2 s(27.08%)p1.43(38.78%)d1.26(34.14%) 0.000021992 - 5.756731278
58 RY*(11)C2 s(0.00%)p1.00(98.49%)d0.02(1.51%) -0.000000000 - 0.333883125
59 RY*(12)C2 s(0.00%)p1.00(96.54%)d0.04(3.46%) 0.000000000 - 2.646413620
60 RY*(13)C2 s(0.97%)p96.57(93.59%)d5.61(5.44%) 0.000003386 - 1.842486759
61 RY*(14)C2 s(0.40%)p5.62(2.27%)d99.99(97.33%) 0.000001116 - 3.156562723
62 RY*(15)C2 s(0.00%)p1.00(43.24%)d1.31(56.76%) -0.000000000 - 1.828053108
63 RY*(16)C2 s(0.00%)p1.00(0.36%)d99.99(99.64%) 0.000000000 - 2.722375086
64 RY*(17)C2 s(2.53%)p36.56(92.41%)d2.00(5.06%) 0.000000558 - 2.351158776
65 RY*(18)C2 s(0.00%)p1.00(0.98%)d99.99(99.02%) 0.000000000 - 2.464117633
66 RY*(19)C2 s(92.07%)p0.01(0.87%)d0.08(7.07%) 0.000000157 - 13.822740566
67 RY*(20)C2 s(1.96%)p1.73(3.39%)d48.21(94.65%) 0.000000034 - 2.821422849
68 RY*(21)C2 s(7.38%)p0.27(1.97%)d12.28(90.65%) 0.000000277 - 2.787013473
69 RY*(22)C2 s(19.46%)p0.01(0.16%)d4.13(80.37%) 0.000000571 - 2.887853748
70 RY*(1)N3 s(9.24%)p8.94(82.57%)d0.89(8.19%) 0.002575417 - 0.984344985
71 RY*(2)N3 s(0.00%)p1.00(90.58%)d0.10(9.42%) 0.001988717 - 0.535532357
72 RY*(3)N3 s(21.50%)p2.13(45.87%)d1.52(32.63%) 0.000950388 - 1.346365149
73 RY*(4)N3 s(0.90%)p50.09(45.25%)d59.60(53.84%) 0.000326706 - 1.262409817
74 RY*(5)N3 s(26.00%)p0.58(15.21%)d2.26(58.79%) 0.000186651 - 1.435720601
75 RY*(6)N3 s(0.00%)p1.00(16.20%)d5.17(83.80%) 0.000098139 - 0.878472179
76 RY*(7)N3 s(4.44%)p6.99(31.00%)d14.56(64.56%) 0.000049739 - 1.736711504
77 RY*(8)N3 s(8.69%)p7.68(66.72%)d2.83(24.59%) 0.000030821 - 1.141015580
78 RY*(9)N3 s(14.58%)p4.03(58.77%)d1.83(26.64%) 0.000025460 - 2.868088152
79 RY*(10)N3 s(12.40%)p5.81(72.10%)d1.25(15.49%) 0.000015640 - 1.001182792
80 RY*(11)N3 s(0.00%)p1.00(87.33%)d0.15(12.67%) 0.000000000 - 0.689326635
81 RY*(12)N3 s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.000000000 - 3.791804792
82 RY*(13)N3 s(0.01%)p1.00(98.59%)d0.01(1.40%) 0.000000025 - 4.538118389
83 RY*(14)N3 s(6.15%)p2.02(12.40%)d13.25(81.45%) 0.000000016 - 4.283419731
84 RY*(15)N3 s(0.00%)p1.00(2.78%)d34.96(97.22%) -0.000000000 - 1.214629488
85 RY*(16)N3 s(0.00%)p1.00(1.43%)d68.87(98.57%) 0.000000000 - 4.618500031
86 RY*(17)N3 s(99.63%)p0.00(0.26%)d0.00(0.11%) 0.000000002 - 35.047036199
87 RY*(18)N3 s(0.00%)p1.00(1.77%)d55.55(98.23%) 0.000000000 - 4.607690853
88 RY*(19)N3 s(11.49%)p3.26(37.47%)d4.44(51.04%) 0.000000005 - 2.521028377
89 RY*(20)N3 s(1.07%)p18.14(19.42%)d74.28(79.51%) 0.000000000 - 4.591989633
90 RY*(21)N3 s(83.87%)p0.17(14.54%)d0.02(1.59%) 0.000000022 - 0.796902997
91 RY*(22)N3 s(0.23%)p0.40(0.09%)d99.99(99.68%) 0.000000013 - 4.841454675
92 RY*(1)H4 s(97.90%)p0.02(2.10%) 0.001682458 - 1.005403037
93 RY*(2)H4 s(0.00%)p1.00(100.00%) 0.000654583 - 1.838814322
94 RY*(3)H4 s(93.13%)p0.07(6.87%) 0.000206024 - 2.094741730
95 RY*(4)H4 s(2.01%)p48.82(97.99%) 0.000107808 - 2.195675141
96 RY*(5)H4 s(7.00%)p13.28(93.00%) 0.000021174 - 2.586044129
97 RY*(1)H5 s(95.88%)p0.04(4.12%) 0.000746675 - 0.870876329
98 RY*(2)H5 s(0.00%)p1.00(100.00%) 0.000641375 - 1.840736818
99 RY*(3)H5 s(94.32%)p0.06(5.68%) 0.000238980 - 2.182483682
100 RY*(4)H5 s(4.16%)p23.03(95.84%) 0.000122086 - 2.198235605
101 RY*(5)H5 s(5.68%)p16.60(94.32%) 0.000023087 - 2.685833919
102 RY*(1)O6 s(4.06%)p23.25(94.37%)d0.39(1.57%) 0.004111959 - 0.792896481
103 RY*(2)O6 s(0.00%)p1.00(86.55%)d0.16(13.45%) 0.000862880 - 0.929665036
104 RY*(3)O6 s(72.15%)p0.14(10.33%)d0.24(17.52%) 0.000296369 - 1.434539604
105 RY*(4)O6 s(9.89%)p5.70(56.37%)d3.41(33.74%) 0.000190475 - 1.310671028
106 RY*(5)O6 s(20.20%)p1.62(32.68%)d2.33(47.12%) 0.000115797 - 1.899067953
107 RY*(6)O6 s(0.00%)p1.00(9.23%)d9.84(90.77%) 0.000091214 - 1.624756962
108 RY*(7)O6 s(12.81%)p3.47(44.43%)d3.34(42.76%) 0.000069591 - 1.771487579
109 RY*(8)O6 s(6.82%)p7.46(50.85%)d6.21(42.33%) 0.000025781 - 3.020104144
110 RY*(9)O6 s(12.91%)p5.18(66.86%)d1.57(20.23%) 0.000000845 - 3.930858809
111 RY*(10)O6 s(3.82%)p24.49(93.62%)d0.67(2.56%) 0.000008973 - 1.088992838
112 RY*(11)O6 s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.000000000 - 0.901688613
113 RY*(12)O6 s(0.00%)p1.00(99.97%)d0.00(0.03%) -0.000000000 - 4.965061986
114 RY*(13)O6 s(0.12%)p99.99(97.43%)d20.54(2.45%) 0.000000199 - 5.038905238
115 RY*(14)O6 s(0.16%)p7.63(1.20%)d99.99(98.64%) 0.000000885 - 6.637242736
116 RY*(15)O6 s(99.84%)p0.00(0.12%)d0.00(0.04%) 0.000000023 - 49.493035230
117 RY*(16)O6 s(0.00%)p1.00(0.27%)d99.99(99.73%) 0.000000000 - 6.592025401
118 RY*(17)O6 s(0.00%)p1.00(0.55%)d99.99(99.45%) -0.000000000 - 1.621826759
119 RY*(18)O6 s(0.00%)p1.00(3.86%)d24.89(96.14%) 0.000000000 - 6.650749459
120 RY*(19)O6 s(56.01%)p0.52(29.04%)d0.27(14.95%) 0.000001610 - 1.364275191
121 RY*(20)O6 s(1.16%)p1.12(1.30%)d83.98(97.54%) 0.000000147 - 6.562015285
122 RY*(21)O6 s(0.05%)p99.99(22.01%)d99.99(77.94%) 0.000000936 - 1.663562565
123 RY*(22)O6 s(0.01%)p27.40(0.30%)d99.99(99.69%) 0.000000042 - 6.849533245
124 RY*(1)H7 s(92.82%)p0.08(7.18%) 0.000652037 - 0.852874684
125 RY*(2)H7 s(13.83%)p6.23(86.17%) 0.000124124 - 1.922349574
126 RY*(3)H7 s(4.91%)p19.35(95.09%) 0.000116359 - 1.899999568
127 RY*(4)H7 s(79.25%)p0.26(20.75%) 0.000076822 - 2.268875012
128 RY*(5)H7 s(9.21%)p9.86(90.79%) 0.000025580 - 2.474861422
129 RY*(1)H8 s(92.82%)p0.08(7.18%) 0.000652037 - 0.852874685
130 RY*(2)H8 s(13.83%)p6.23(86.17%) 0.000124124 - 1.922349574
131 RY*(3)H8 s(4.91%)p19.35(95.09%) 0.000116359 - 1.899999568
132 RY*(4)H8 s(79.25%)p0.26(20.75%) 0.000076822 - 2.268875012
133 RY*(5)H8 s(9.21%)p9.86(90.79%) 0.000025580 - 2.474861422
134 RY*(1)H9 s(96.49%)p0.04(3.51%) 0.000794862 - 0.671616940
135 RY*(2)H9 s(2.08%)p47.11(97.92%) 0.000099539 - 2.018476538
136 RY*(3)H9 s(0.00%)p1.00(100.00%) 0.000109150 - 1.884507896
137 RY*(4)H9 s(96.33%)p0.04(3.67%) 0.000075160 - 2.281196784
138 RY*(5)H9 s(5.12%)p18.53(94.88%) 0.000038062 - 2.577088498

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1120, 1121 1.986309450 - -0.645677295
2 BD(1)C1-H7 1122, 1123 1.976392222 - -0.516058149
3 BD(1)C1-H8 1124, 1125 1.976392222 - -0.516058149
4 BD(1)C1-H9 1126, 1127 1.989791344 - -0.527468809
5 BD(1)C2-N3 1128, 1129 1.996128744 - -0.848071512
6 BD(1)C2-O6 1130, 1131 1.994924973 - -1.060376724
7 BD(2)C2-O6 1132, 1133 1.994503955 - -0.366112183
8 BD(1)N3-H4 1134, 1135 1.990169861 - -0.679901953
9 BD(1)N3-H5 1136, 1137 1.991181743 - -0.692927402
10 CR(1)C1 1138 1.999278325 - -10.041941567
11 CR(1)C2 1139 1.999494384 - -10.158932465
12 CR(1)N3 1140 1.999401455 - -14.176067536
13 CR(1)O6 1141 1.999745652 - -18.824874116
14 LP(1)N3 1142 1.755621991 - -0.275229005
15 LP(1)O6 1143 1.978827014 - -0.678978273
16 LP(2)O6 1144 1.865739843 - -0.247582757
17 RY*(1)C1 1145 0.002509907 - 0.707190281
18 RY*(2)C1 1146 0.001371084 - 0.775080178
19 RY*(3)C1 1147 0.001151749 - 0.533063643
20 RY*(4)C1 1148 0.000358337 - 0.970210070
21 RY*(5)C1 1149 0.000204393 - 1.480231820
22 RY*(6)C1 1150 0.000125921 - 1.512847297
23 RY*(7)C1 1151 0.000034404 - 1.628453899
24 RY*(8)C1 1152 0.000034095 - 1.489978561
25 RY*(9)C1 1153 0.000003869 - 2.280854315
26 RY*(10)C1 1154 0.000000669 - 2.137335378
27 RY*(11)C1 1155 0.000000000 - 0.968887870
28 RY*(12)C1 1156 0.000000000 - 2.528959920
29 RY*(13)C1 1157 0.000003821 - 1.039697950
30 RY*(14)C1 1158 0.000001294 - 3.141696210
31 RY*(15)C1 1159 0.000000046 - 23.064552009
32 RY*(16)C1 1160 0.000000000 - 2.933732849
33 RY*(17)C1 1161 0.000000000 - 1.326674613
34 RY*(18)C1 1162 -0.000000000 - 2.827673958
35 RY*(19)C1 1163 0.000003851 - 1.432944740
36 RY*(20)C1 1164 0.000003559 - 2.721544684
37 RY*(21)C1 1165 0.000000910 - 1.149360784
38 RY*(22)C1 1166 0.000001306 - 3.070463888
39 RY*(1)C2 1167 0.015573498 - 1.047215894
40 RY*(2)C2 1168 0.007541513 - 1.475545810
41 RY*(3)C2 1169 0.002674907 - 2.235724376
42 RY*(4)C2 1170 0.002025896 - 1.943101342
43 RY*(5)C2 1171 0.001244753 - 1.705639844
44 RY*(6)C2 1172 0.000874836 - 1.536208690
45 RY*(7)C2 1173 0.000294198 - 2.097829019
46 RY*(8)C2 1174 0.000178760 - 4.854431375
47 RY*(9)C2 1175 0.000077223 - 1.648195251
48 RY*(10)C2 1176 0.000021992 - 5.756731278
49 RY*(11)C2 1177 -0.000000000 - 0.333883125
50 RY*(12)C2 1178 0.000000000 - 2.646413620
51 RY*(13)C2 1179 0.000003386 - 1.842486759
52 RY*(14)C2 1180 0.000001116 - 3.156562723
53 RY*(15)C2 1181 -0.000000000 - 1.828053108
54 RY*(16)C2 1182 0.000000000 - 2.722375086
55 RY*(17)C2 1183 0.000000558 - 2.351158776
56 RY*(18)C2 1184 0.000000000 - 2.464117633
57 RY*(19)C2 1185 0.000000157 - 13.822740566
58 RY*(20)C2 1186 0.000000034 - 2.821422849
59 RY*(21)C2 1187 0.000000277 - 2.787013473
60 RY*(22)C2 1188 0.000000571 - 2.887853748
61 RY*(1)N3 1189 0.002575417 - 0.984344985
62 RY*(2)N3 1190 0.001988717 - 0.535532357
63 RY*(3)N3 1191 0.000950388 - 1.346365149
64 RY*(4)N3 1192 0.000326706 - 1.262409817
65 RY*(5)N3 1193 0.000186651 - 1.435720601
66 RY*(6)N3 1194 0.000098139 - 0.878472179
67 RY*(7)N3 1195 0.000049739 - 1.736711504
68 RY*(8)N3 1196 0.000030821 - 1.141015580
69 RY*(9)N3 1197 0.000025460 - 2.868088152
70 RY*(10)N3 1198 0.000015640 - 1.001182792
71 RY*(11)N3 1199 0.000000000 - 0.689326635
72 RY*(12)N3 1200 0.000000000 - 3.791804792
73 RY*(13)N3 1201 0.000000025 - 4.538118389
74 RY*(14)N3 1202 0.000000016 - 4.283419731
75 RY*(15)N3 1203 -0.000000000 - 1.214629488
76 RY*(16)N3 1204 0.000000000 - 4.618500031
77 RY*(17)N3 1205 0.000000002 - 35.047036199
78 RY*(18)N3 1206 0.000000000 - 4.607690853
79 RY*(19)N3 1207 0.000000005 - 2.521028377
80 RY*(20)N3 1208 0.000000000 - 4.591989633
81 RY*(21)N3 1209 0.000000022 - 0.796902997
82 RY*(22)N3 1210 0.000000013 - 4.841454675
83 RY*(1)H4 1211 0.001682458 - 1.005403037
84 RY*(2)H4 1212 0.000654583 - 1.838814322
85 RY*(3)H4 1213 0.000206024 - 2.094741730
86 RY*(4)H4 1214 0.000107808 - 2.195675141
87 RY*(5)H4 1215 0.000021174 - 2.586044129
88 RY*(1)H5 1216 0.000746675 - 0.870876329
89 RY*(2)H5 1217 0.000641375 - 1.840736818
90 RY*(3)H5 1218 0.000238980 - 2.182483682
91 RY*(4)H5 1219 0.000122086 - 2.198235605
92 RY*(5)H5 1220 0.000023087 - 2.685833919
93 RY*(1)O6 1221 0.004111959 - 0.792896481
94 RY*(2)O6 1222 0.000862880 - 0.929665036
95 RY*(3)O6 1223 0.000296369 - 1.434539604
96 RY*(4)O6 1224 0.000190475 - 1.310671028
97 RY*(5)O6 1225 0.000115797 - 1.899067953
98 RY*(6)O6 1226 0.000091214 - 1.624756962
99 RY*(7)O6 1227 0.000069591 - 1.771487579
100 RY*(8)O6 1228 0.000025781 - 3.020104144
101 RY*(9)O6 1229 0.000000845 - 3.930858809
102 RY*(10)O6 1230 0.000008973 - 1.088992838
103 RY*(11)O6 1231 0.000000000 - 0.901688613
104 RY*(12)O6 1232 -0.000000000 - 4.965061986
105 RY*(13)O6 1233 0.000000199 - 5.038905238
106 RY*(14)O6 1234 0.000000885 - 6.637242736
107 RY*(15)O6 1235 0.000000023 - 49.493035230
108 RY*(16)O6 1236 0.000000000 - 6.592025401
109 RY*(17)O6 1237 -0.000000000 - 1.621826759
110 RY*(18)O6 1238 0.000000000 - 6.650749459
111 RY*(19)O6 1239 0.000001610 - 1.364275191
112 RY*(20)O6 1240 0.000000147 - 6.562015285
113 RY*(21)O6 1241 0.000000936 - 1.663562565
114 RY*(22)O6 1242 0.000000042 - 6.849533245
115 RY*(1)H7 1243 0.000652037 - 0.852874684
116 RY*(2)H7 1244 0.000124124 - 1.922349574
117 RY*(3)H7 1245 0.000116359 - 1.899999568
118 RY*(4)H7 1246 0.000076822 - 2.268875012
119 RY*(5)H7 1247 0.000025580 - 2.474861422
120 RY*(1)H8 1248 0.000652037 - 0.852874685
121 RY*(2)H8 1249 0.000124124 - 1.922349574
122 RY*(3)H8 1250 0.000116359 - 1.899999568
123 RY*(4)H8 1251 0.000076822 - 2.268875012
124 RY*(5)H8 1252 0.000025580 - 2.474861422
125 RY*(1)H9 1253 0.000794862 - 0.671616940
126 RY*(2)H9 1254 0.000099539 - 2.018476538
127 RY*(3)H9 1255 0.000109150 - 1.884507896
128 RY*(4)H9 1256 0.000075160 - 2.281196784
129 RY*(5)H9 1257 0.000038062 - 2.577088498
130 BD*(1)C1-C2 0.059009732 - 0.371657328
131 BD*(1)C1-H7 0.005043441 - 0.387719402
132 BD*(1)C1-H8 0.005043441 - 0.387719402
133 BD*(1)C1-H9 0.005830490 - 0.381573235
134 BD*(1)C2-N3 0.072291986 - 0.452727392
135 BD*(1)C2-O6 0.014153430 - 0.621317533
136 BD*(2)C2-O6 0.270604109 - 0.012974813
137 BD*(1)N3-H4 0.009500162 - 0.411135758
138 BD*(1)N3-H5 0.008720782 - 0.407732306

Quote

"THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS."