WebMO Job Summary

107133: C7H6O benzaldehyde, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C7H6O
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -345.573442036 Hartree
Dipole Moment 3.3025 Debye
Server class (107889)
CPU time 18.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.2306899 0.17447703438
b 1.5596145 0.05202313996
c 1.2013982 0.04007433036

Partial Charges

Atom Symbol Charge
1 C -0.130500  
2 C -0.118546  
3 C -0.132060  
4 C -0.177273  
5 C 0.095494  
6 C -0.155952  
7 H 0.164289  
8 C 0.193632  
9 O -0.406036  
10 H 0.102211  
11 H 0.140986  
12 H 0.140361  
13 H 0.141385  
14 H 0.142009  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.14518
2 - 2 - -10.27477
3 - 2 - -10.21061
4 - 2 - -10.20988
5 - 2 - -10.20617
6 - 2 - -10.20563
7 - 2 - -10.20494
8 - 2 - -10.20436
9 - 2 - -1.03984
10 - 2 - -0.8689
11 - 2 - -0.77265
12 - 2 - -0.75996
13 - 2 - -0.65361
14 - 2 - -0.62008
15 - 2 - -0.57531
16 - 2 - -0.52529
17 - 2 - -0.48545
18 - 2 - -0.46286
19 - 2 - -0.4417
20 - 2 - -0.43504
21 - 2 - -0.42463
22 - 2 - -0.40541
23 - 2 - -0.36969
24 - 2 - -0.36394
25 - 2 - -0.35612
26 - 2 - -0.2669
27 - 2 - -0.26386
28 - 2 - -0.25518
29 - 0 - -0.06292
30 - 0 - -0.01424
31 - 0 - 0.03976
32 - 0 - 0.08706
33 - 0 - 0.11529
34 - 0 - 0.14877
35 - 0 - 0.15274
36 - 0 - 0.16012
37 - 0 - 0.17513
38 - 0 - 0.17955
39 - 0 - 0.25485
40 - 0 - 0.262
41 - 0 - 0.29397
42 - 0 - 0.31299
43 - 0 - 0.33127
44 - 0 - 0.36544
45 - 0 - 0.49568
46 - 0 - 0.49908
47 - 0 - 0.52612
48 - 0 - 0.53363
49 - 0 - 0.53622
50 - 0 - 0.55062
51 - 0 - 0.55549
52 - 0 - 0.57907
53 - 0 - 0.58424
54 - 0 - 0.59866
55 - 0 - 0.60353
56 - 0 - 0.62639
57 - 0 - 0.62871
58 - 0 - 0.64864
59 - 0 - 0.68992
60 - 0 - 0.69711
61 - 0 - 0.75898
62 - 0 - 0.80463
63 - 0 - 0.81376
64 - 0 - 0.81974
65 - 0 - 0.82438
66 - 0 - 0.83929
67 - 0 - 0.86877
68 - 0 - 0.88564
69 - 0 - 0.92517
70 - 0 - 0.93151
71 - 0 - 0.96744
72 - 0 - 0.98219
73 - 0 - 0.9954
74 - 0 - 1.04857
75 - 0 - 1.08084
76 - 0 - 1.11813
77 - 0 - 1.13983
78 - 0 - 1.16457
79 - 0 - 1.23852
80 - 0 - 1.24684
81 - 0 - 1.30654
82 - 0 - 1.3173
83 - 0 - 1.41906
84 - 0 - 1.42545
85 - 0 - 1.43983
86 - 0 - 1.45422
87 - 0 - 1.47768
88 - 0 - 1.49306
89 - 0 - 1.53731
90 - 0 - 1.59135
91 - 0 - 1.71647
92 - 0 - 1.75535
93 - 0 - 1.75655
94 - 0 - 1.7974
95 - 0 - 1.84745
96 - 0 - 1.88271
97 - 0 - 1.90352
98 - 0 - 1.95782
99 - 0 - 1.9788
100 - 0 - 2.00609
101 - 0 - 2.03632
102 - 0 - 2.05231
103 - 0 - 2.13296
104 - 0 - 2.13544
105 - 0 - 2.14124
106 - 0 - 2.1991
107 - 0 - 2.27553
108 - 0 - 2.29313
109 - 0 - 2.31535
110 - 0 - 2.35011
111 - 0 - 2.35542
112 - 0 - 2.52538
113 - 0 - 2.57488
114 - 0 - 2.58501
115 - 0 - 2.60131
116 - 0 - 2.66481
117 - 0 - 2.71751
118 - 0 - 2.72318
119 - 0 - 2.73173
120 - 0 - 2.82896
121 - 0 - 2.91743
122 - 0 - 2.97311
123 - 0 - 3.12189
124 - 0 - 3.40349
125 - 0 - 3.9017
126 - 0 - 4.06853
127 - 0 - 4.09337
128 - 0 - 4.10558
129 - 0 - 4.21198
130 - 0 - 4.31255
131 - 0 - 4.39072
132 - 0 - 4.68914
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.23470  
2 C -0.20664  
3 C -0.23678  
4 C -0.19543  
5 C -0.17164  
6 C -0.18070  
7 H 0.25573  
8 C 0.39405  
9 O -0.52873  
10 H 0.14224  
11 H 0.23795  
12 H 0.24167  
13 H 0.24067  
14 H 0.24232  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999101588 - -10.058208797
2 C1 Val(2S) 0.964669167 - -0.182418765
3 C1 Ryd(3S) 0.000585702 - 1.236428893
4 C1 Ryd(4S) 0.000037596 - 3.954422345
5 C1 Val(2p) 1.136484659 - -0.057843921
6 C1 Ryd(3p) 0.004859518 - 0.925367198
7 C1 Val(2p) 1.126722380 - -0.054349561
8 C1 Ryd(3p) 0.004855490 - 0.877836320
9 C1 Val(2p) 0.994080003 - -0.113978236
10 C1 Ryd(3p) 0.000522965 - 0.611264499
11 C1 Ryd(3d) 0.000883949 - 2.361114173
12 C1 Ryd(3d) 0.000396797 - 1.850608667
13 C1 Ryd(3d) 0.000437183 - 1.868719080
14 C1 Ryd(3d) 0.000634915 - 2.382640011
15 C1 Ryd(3d) 0.000425896 - 2.269528735
16 C2 Cor(1S) 1.999106758 - -10.063508859
17 C2 Val(2S) 0.968535878 - -0.188377319
18 C2 Ryd(3S) 0.000531497 - 1.224193347
19 C2 Ryd(4S) 0.000033862 - 3.958565658
20 C2 Val(2p) 1.068264813 - -0.048873349
21 C2 Ryd(3p) 0.004308978 - 0.701773258
22 C2 Val(2p) 1.192857262 - -0.067393845
23 C2 Ryd(3p) 0.005179508 - 1.091741641
24 C2 Val(2p) 0.964462048 - -0.115735759
25 C2 Ryd(3p) 0.000539817 - 0.609551686
26 C2 Ryd(3d) 0.000671943 - 2.372017464
27 C2 Ryd(3d) 0.000522358 - 1.921960659
28 C2 Ryd(3d) 0.000334102 - 1.786397690
29 C2 Ryd(3d) 0.000861518 - 2.359956275
30 C2 Ryd(3d) 0.000430041 - 2.258554719
31 C3 Cor(1S) 1.999099201 - -10.059347217
32 C3 Val(2S) 0.962874509 - -0.183572153
33 C3 Ryd(3S) 0.000599532 - 1.240071029
34 C3 Ryd(4S) 0.000033621 - 3.945085903
35 C3 Val(2p) 1.188646224 - -0.066647994
36 C3 Ryd(3p) 0.005316668 - 1.075864559
37 C3 Val(2p) 1.073267858 - -0.049713107
38 C3 Ryd(3p) 0.004636434 - 0.719841310
39 C3 Val(2p) 0.998953439 - -0.115647368
40 C3 Ryd(3p) 0.000601145 - 0.608727828
41 C3 Ryd(3d) 0.000709682 - 2.373329090
42 C3 Ryd(3d) 0.000353720 - 1.797691330
43 C3 Ryd(3d) 0.000457226 - 1.918422883
44 C3 Ryd(3d) 0.000800127 - 2.366928566
45 C3 Ryd(3d) 0.000427141 - 2.271039627
46 C4 Cor(1S) 1.999051105 - -10.060870402
47 C4 Val(2S) 0.955733442 - -0.178547503
48 C4 Ryd(3S) 0.000525338 - 1.297563343
49 C4 Ryd(4S) 0.000042434 - 3.914085574
50 C4 Val(2p) 1.132093850 - -0.057802118
51 C4 Ryd(3p) 0.004389313 - 0.920356305
52 C4 Val(2p) 1.130152453 - -0.061881414
53 C4 Ryd(3p) 0.004387851 - 0.933821936
54 C4 Val(2p) 0.965820008 - -0.117582695
55 C4 Ryd(3p) 0.000476542 - 0.608553989
56 C4 Ryd(3d) 0.000891815 - 2.376490681
57 C4 Ryd(3d) 0.000383598 - 1.861002098
58 C4 Ryd(3d) 0.000457966 - 1.860504597
59 C4 Ryd(3d) 0.000600556 - 2.405019526
60 C4 Ryd(3d) 0.000427323 - 2.291622140
61 C5 Cor(1S) 1.998963145 - -10.056829020
62 C5 Val(2S) 0.917863440 - -0.163116958
63 C5 Ryd(3S) 0.000941923 - 1.001611062
64 C5 Ryd(4S) 0.000069937 - 4.196638067
65 C5 Val(2p) 1.098992278 - -0.059664651
66 C5 Ryd(3p) 0.005497954 - 1.086461057
67 C5 Val(2p) 1.101608449 - -0.075255993
68 C5 Ryd(3p) 0.005289034 - 1.192325443
69 C5 Val(2p) 1.039289602 - -0.113008029
70 C5 Ryd(3p) 0.000472361 - 0.683318723
71 C5 Ryd(3d) 0.000624449 - 2.492039858
72 C5 Ryd(3d) 0.000567122 - 1.919649264
73 C5 Ryd(3d) 0.000290900 - 1.886731548
74 C5 Ryd(3d) 0.000820588 - 2.469854622
75 C5 Ryd(3d) 0.000343962 - 2.316857873
76 C6 Cor(1S) 1.999047687 - -10.054585588
77 C6 Val(2S) 0.959429509 - -0.171975747
78 C6 Ryd(3S) 0.000619671 - 1.229173463
79 C6 Ryd(4S) 0.000044971 - 3.994813062
80 C6 Val(2p) 1.194051151 - -0.061017834
81 C6 Ryd(3p) 0.005301382 - 1.075890483
82 C6 Val(2p) 1.072827955 - -0.043192165
83 C6 Ryd(3p) 0.005294752 - 0.792279625
84 C6 Val(2p) 0.940903637 - -0.109794178
85 C6 Ryd(3p) 0.000417254 - 0.617193220
86 C6 Ryd(3d) 0.000768955 - 2.391195000
87 C6 Ryd(3d) 0.000330944 - 1.813090232
88 C6 Ryd(3d) 0.000504054 - 1.921533532
89 C6 Ryd(3d) 0.000738416 - 2.405522282
90 C6 Ryd(3d) 0.000417558 - 2.297913205
91 H7 Val(1S) 0.742201718 - 0.102598254
92 H7 Ryd(2S) 0.002069153 - 0.582001437
93 C8 Cor(1S) 1.999404750 - -10.151602086
94 C8 Val(2S) 0.926731485 - -0.204415024
95 C8 Ryd(3S) 0.006843751 - 1.193216491
96 C8 Ryd(4S) 0.000166294 - 3.591921796
97 C8 Val(2p) 0.900640134 - -0.019842135
98 C8 Ryd(3p) 0.013824535 - 0.898210154
99 C8 Val(2p) 1.004567991 - -0.034014840
100 C8 Ryd(3p) 0.004630502 - 0.664570253
101 C8 Val(2p) 0.742433787 - -0.121738725
102 C8 Ryd(3p) 0.000597754 - 0.555937686
103 C8 Ryd(3d) 0.002262074 - 2.553851273
104 C8 Ryd(3d) 0.001039722 - 2.142020566
105 C8 Ryd(3d) 0.000530303 - 1.888996375
106 C8 Ryd(3d) 0.001933996 - 2.458118266
107 C8 Ryd(3d) 0.000343758 - 2.287643013
108 O9 Cor(1S) 1.999820075 - -18.886769607
109 O9 Val(2S) 1.704388440 - -0.891097632
110 O9 Ryd(3S) 0.000858298 - 1.805722097
111 O9 Ryd(4S) 0.000047423 - 3.485030484
112 O9 Val(2p) 1.630135899 - -0.294465874
113 O9 Ryd(3p) 0.000808710 - 1.200588625
114 O9 Val(2p) 1.835951853 - -0.264341853
115 O9 Ryd(3p) 0.002773236 - 1.172906980
116 O9 Val(2p) 1.338960563 - -0.241574546
117 O9 Ryd(3p) 0.000477596 - 0.992277967
118 O9 Ryd(3d) 0.004308666 - 2.189080240
119 O9 Ryd(3d) 0.003697924 - 1.846932305
120 O9 Ryd(3d) 0.000687561 - 1.805954014
121 O9 Ryd(3d) 0.004446335 - 2.168837269
122 O9 Ryd(3d) 0.001369899 - 2.022635551
123 H10 Val(1S) 0.854530124 - 0.021916172
124 H10 Ryd(2S) 0.003233636 - 0.626546866
125 H11 Val(1S) 0.760650537 - 0.077058190
126 H11 Ryd(2S) 0.001404083 - 0.567445208
127 H12 Val(1S) 0.757507368 - 0.085290531
128 H12 Ryd(2S) 0.000826754 - 0.552846535
129 H13 Val(1S) 0.758519968 - 0.084125163
130 H13 Ryd(2S) 0.000807918 - 0.553732685
131 H14 Val(1S) 0.756857846 - 0.088181559
132 H14 Ryd(2S) 0.000826235 - 0.555922938

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(34.87%)p1.87(65.08%)d0.00(0.04%) 0.997659486 - -0.066915123
2 BD(1)C2(C1) 2s(35.16%)p1.84(64.80%)d0.00(0.04%) 0.999757985 - -0.068373631
3 BD(1)C1(C6) 1s(35.29%)p1.83(64.67%)d0.00(0.04%) 0.995997386 - -0.060236592
4 BD(1)C6(C1) 6s(35.58%)p1.81(64.38%)d0.00(0.04%) 0.998882400 - -0.060237962
5 BD(2)C1(C6) 1s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.994535350 - -0.114585366
6 BD(2)C6(C1) 6s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.941160702 - -0.109388207
7 BD(1)C1(H14) 1s(29.80%)p2.35(70.15%)d0.00(0.05%) 1.238447438 - -0.148922700
8 BD(1)H14(C1) 14s(100.00%) 0.756856087 - 0.089000750
9 BD(1)C2(C3) 2s(35.23%)p1.84(64.73%)d0.00(0.04%) 0.997605988 - -0.066923488
10 BD(1)C3(C2) 3s(35.06%)p1.85(64.90%)d0.00(0.04%) 0.999265761 - -0.067294930
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.964846856 - -0.116130538
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.999397356 - -0.116261763
13 BD(1)C2(H13) 2s(29.57%)p2.38(70.37%)d0.00(0.05%) 1.236467153 - -0.151023708
14 BD(1)H13(C2) 13s(100.00%) 0.758518495 - 0.084874316
15 BD(1)C3(C4) 3s(35.05%)p1.85(64.91%)d0.00(0.04%) 0.992063631 - -0.062871890
16 BD(1)C4(C3) 4s(35.63%)p1.81(64.33%)d0.00(0.04%) 1.002912405 - -0.068587289
17 BD(1)C3(H12) 3s(29.86%)p2.35(70.09%)d0.00(0.05%) 1.237769960 - -0.151050230
18 BD(1)H12(C3) 12s(100.00%) 0.757505758 - 0.086073001
19 BD(1)C4(C5) 4s(34.88%)p1.87(65.07%)d0.00(0.04%) 0.982958813 - -0.058400716
20 BD(1)C5(C4) 5s(34.62%)p1.89(65.35%)d0.00(0.03%) 1.016035378 - -0.076667364
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.966018106 - -0.117182986
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.039261784 - -0.113099311
23 BD(1)C4(H11) 4s(29.44%)p2.39(70.51%)d0.00(0.05%) 1.235523845 - -0.154646460
24 BD(1)H11(C4) 11s(100.00%) 0.760644675 - 0.078536086
25 BD(1)C5(C6) 5s(34.64%)p1.89(65.33%)d0.00(0.03%) 1.021413953 - -0.078721528
26 BD(1)C6(C5) 6s(34.20%)p1.92(65.75%)d0.00(0.04%) 0.977139312 - -0.051075040
27 BD(1)C5(C8) 5s(30.71%)p2.26(69.25%)d0.00(0.04%) 1.082612876 - -0.133862393
28 BD(1)C8(C5) 8s(37.36%)p1.68(62.59%)d0.00(0.05%) 0.961246115 - -0.083832579
29 BD(1)C6(H7) 6s(30.19%)p2.31(69.76%)d0.00(0.05%) 1.253848699 - -0.147972495
30 BD(1)H7(C6) 7s(100.00%) 0.742190219 - 0.104716050
31 BD(1)C8(O9) 8s(31.33%)p2.19(68.55%)d0.00(0.12%) 0.684899475 - 0.030845135
32 BD(1)O9(C8) 9s(41.65%)p1.39(57.97%)d0.01(0.38%) 1.315251389 - -0.495987512
33 BD(2)C8(O9) 8s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.743464289 - -0.120516830
34 BD(2)O9(C8) 9s(0.00%)p1.00(99.67%)d0.00(0.33%) 1.343434023 - -0.242365984
35 BD(1)C8(H10) 8s(31.42%)p2.18(68.50%)d0.00(0.08%) 1.196370810 - -0.163073983
36 BD(1)H10(C8) 10s(100.00%) 0.854408584 - 0.027882277
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999104670 - -10.058567935
38 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999109684 - -10.063877290
39 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999102345 - -10.059708958
40 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999054782 - -10.061236224
41 CR(1)C5 s(100.00%) 1.998961985 - -10.057251407
42 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999051356 - -10.054951292
43 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999408097 - -10.151672406
44 CR(1)O9 s(100.00%)p0.00(0.00%) 1.999818996 - -18.887814272
45 LP(1)O9 s(58.31%)p0.71(41.64%)d0.00(0.05%) 1.983481079 - -0.689737138
46 LP(2)O9 s(0.02%)p99.99(99.77%)d13.02(0.22%) 1.882887916 - -0.260455854
47 RY*(1)C1 s(0.28%)p99.99(92.16%)d26.82(7.55%) 0.004790608 - 1.265196235
48 RY*(2)C1 s(0.06%)p99.99(98.47%)d23.26(1.46%) 0.002824186 - 0.702415555
49 RY*(3)C1 s(0.00%)p1.00(2.23%)d43.89(97.77%) 0.000557565 - 1.904624716
50 RY*(4)C1 s(0.00%)p1.00(85.64%)d0.17(14.36%) 0.000342760 - 0.755095425
51 RY*(5)C1 s(96.70%)p0.00(0.12%)d0.03(3.18%) 0.000262416 - 1.114605617
52 RY*(6)C1 s(0.64%)p2.32(1.49%)d99.99(97.86%) 0.000106647 - 2.362848754
53 RY*(7)C1 s(60.00%)p0.01(0.38%)d0.66(39.62%) 0.000047076 - 3.524677221
54 RY*(8)C1 s(8.28%)p0.90(7.42%)d10.19(84.31%) 0.000012267 - 2.171251932
55 RY*(9)C1 s(0.00%)p1.00(12.18%)d7.21(87.82%) 0.000001272 - 1.671479234
56 RY*(10)C1 s(34.07%)p0.00(0.05%)d1.93(65.87%) 0.000008679 - 2.848163666
57 RY*(1)C2 s(0.48%)p99.99(91.83%)d16.12(7.69%) 0.004782765 - 1.263878915
58 RY*(2)C2 s(0.00%)p1.00(98.52%)d0.02(1.48%) 0.002669357 - 0.699060749
59 RY*(3)C2 s(0.00%)p1.00(0.88%)d99.99(99.12%) 0.000633433 - 1.916810544
60 RY*(4)C2 s(0.00%)p1.00(87.94%)d0.14(12.06%) 0.000377903 - 0.724763492
61 RY*(5)C2 s(96.46%)p0.00(0.09%)d0.04(3.45%) 0.000216520 - 1.079738491
62 RY*(6)C2 s(0.17%)p9.06(1.52%)d99.99(98.31%) 0.000105942 - 2.341965869
63 RY*(7)C2 s(54.60%)p0.00(0.17%)d0.83(45.23%) 0.000047478 - 3.427415862
64 RY*(8)C2 s(5.06%)p1.57(7.93%)d17.19(87.00%) 0.000013824 - 2.140870851
65 RY*(9)C2 s(0.00%)p1.00(11.23%)d7.91(88.77%) 0.000000133 - 1.676730778
66 RY*(10)C2 s(43.27%)p0.00(0.02%)d1.31(56.71%) 0.000005362 - 2.995916370
67 RY*(1)C3 s(0.23%)p99.99(92.40%)d32.08(7.37%) 0.004880865 - 1.258114683
68 RY*(2)C3 s(0.13%)p99.99(98.43%)d11.28(1.44%) 0.002910022 - 0.697291618
69 RY*(3)C3 s(0.00%)p1.00(1.49%)d65.95(98.51%) 0.000550643 - 1.912306864
70 RY*(4)C3 s(0.00%)p1.00(88.11%)d0.13(11.89%) 0.000417411 - 0.723731644
71 RY*(5)C3 s(97.45%)p0.00(0.13%)d0.02(2.42%) 0.000250431 - 1.131157738
72 RY*(6)C3 s(0.12%)p12.66(1.50%)d99.99(98.38%) 0.000099352 - 2.351496742
73 RY*(7)C3 s(55.35%)p0.01(0.41%)d0.80(44.24%) 0.000045951 - 3.418051508
74 RY*(8)C3 s(7.93%)p0.91(7.21%)d10.70(84.86%) 0.000013954 - 2.180942217
75 RY*(9)C3 s(0.00%)p1.00(10.43%)d8.58(89.57%) 0.000000119 - 1.689417927
76 RY*(10)C3 s(38.82%)p0.00(0.03%)d1.58(61.15%) 0.000008725 - 2.936751115
77 RY*(1)C4 s(0.06%)p99.99(92.91%)d99.99(7.03%) 0.004875188 - 1.272773450
78 RY*(2)C4 s(0.20%)p99.99(97.34%)d12.29(2.46%) 0.002580170 - 0.753190785
79 RY*(3)C4 s(0.00%)p1.00(6.84%)d13.62(93.16%) 0.000685839 - 1.840677563
80 RY*(4)C4 s(0.00%)p1.00(84.74%)d0.18(15.26%) 0.000425479 - 0.772808732
81 RY*(5)C4 s(96.82%)p0.00(0.35%)d0.03(2.83%) 0.000229833 - 1.166542588
82 RY*(6)C4 s(2.19%)p1.08(2.37%)d43.50(95.43%) 0.000082028 - 2.372064428
83 RY*(7)C4 s(53.50%)p0.02(0.98%)d0.85(45.52%) 0.000047239 - 3.201293775
84 RY*(8)C4 s(8.18%)p0.75(6.12%)d10.47(85.69%) 0.000022138 - 2.420807220
85 RY*(9)C4 s(0.00%)p1.00(8.46%)d10.83(91.54%) 0.000008690 - 1.716174680
86 RY*(10)C4 s(39.09%)p0.00(0.02%)d1.56(60.89%) 0.000009037 - 2.936056510
87 RY*(1)C5 s(2.96%)p31.52(93.41%)d1.22(3.63%) 0.006120371 - 1.270519704
88 RY*(2)C5 s(0.04%)p99.99(95.44%)d99.99(4.52%) 0.004816294 - 1.181687465
89 RY*(3)C5 s(88.98%)p0.02(1.36%)d0.11(9.66%) 0.000744451 - 1.156629598
90 RY*(4)C5 s(0.00%)p1.00(0.15%)d99.99(99.85%) 0.000669533 - 1.918646538
91 RY*(5)C5 s(0.00%)p1.00(93.56%)d0.07(6.44%) 0.000447413 - 0.761679431
92 RY*(6)C5 s(0.00%)p1.00(6.31%)d14.86(93.69%) 0.000241256 - 1.809464847
93 RY*(7)C5 s(9.02%)p0.33(2.95%)d9.76(88.03%) 0.000133097 - 2.427419831
94 RY*(8)C5 s(35.02%)p0.12(4.15%)d1.74(60.83%) 0.000106641 - 2.935137832
95 RY*(9)C5 s(37.12%)p0.07(2.57%)d1.62(60.31%) 0.000057041 - 3.041585668
96 RY*(10)C5 s(26.88%)p0.01(0.19%)d2.71(72.93%) 0.000013072 - 2.734443953
97 RY*(1)C6 s(0.02%)p99.99(95.11%)d99.99(4.87%) 0.005667552 - 1.188802302
98 RY*(2)C6 s(0.21%)p99.99(96.74%)d14.55(3.05%) 0.003505782 - 0.818167210
99 RY*(3)C6 s(0.00%)p1.00(24.23%)d3.13(75.77%) 0.000649449 - 1.613754833
100 RY*(4)C6 s(0.00%)p1.00(65.21%)d0.53(34.79%) 0.000343610 - 1.032534152
101 RY*(5)C6 s(95.28%)p0.00(0.38%)d0.05(4.34%) 0.000263271 - 1.136594872
102 RY*(6)C6 s(2.74%)p0.45(1.23%)d35.11(96.04%) 0.000089994 - 2.355188985
103 RY*(7)C6 s(63.31%)p0.00(0.18%)d0.58(36.51%) 0.000048187 - 3.523846347
104 RY*(8)C6 s(2.63%)p2.46(6.45%)d34.60(90.92%) 0.000036992 - 2.244655427
105 RY*(9)C6 s(0.00%)p1.00(10.60%)d8.43(89.40%) 0.000002129 - 1.705122028
106 RY*(10)C6 s(35.85%)p0.00(0.01%)d1.79(64.14%) 0.000008462 - 2.902997433
107 RY*(1)H7 s(100.00%) 0.002080651 - 0.579883642
108 RY*(1)C8 s(13.36%)p6.39(85.36%)d0.10(1.28%) 0.012977803 - 0.789725025
109 RY*(2)C8 s(29.04%)p0.26(7.46%)d2.19(63.50%) 0.004002352 - 2.020839502
110 RY*(3)C8 s(12.45%)p6.40(79.67%)d0.63(7.88%) 0.002048561 - 1.011937429
111 RY*(4)C8 s(0.00%)p1.00(8.19%)d11.20(91.81%) 0.001054179 - 2.022603450
112 RY*(5)C8 s(41.05%)p0.51(21.02%)d0.92(37.93%) 0.000284476 - 1.606700417
113 RY*(6)C8 s(83.74%)p0.01(0.70%)d0.19(15.56%) 0.000088245 - 3.579125058
114 RY*(7)C8 s(0.00%)p1.00(89.27%)d0.12(10.73%) 0.000075288 - 0.741832547
115 RY*(8)C8 s(0.00%)p1.00(2.69%)d36.23(97.31%) 0.000007811 - 1.821296735
116 RY*(9)C8 s(5.29%)p1.15(6.09%)d16.74(88.61%) 0.000014360 - 2.235413992
117 RY*(10)C8 s(14.95%)p0.00(0.06%)d5.68(84.99%) 0.000008975 - 2.361649570
118 RY*(1)O9 s(0.93%)p99.99(98.94%)d0.15(0.14%) 0.002989765 - 1.180198797
119 RY*(2)O9 s(0.00%)p1.00(97.14%)d0.03(2.86%) 0.000386209 - 1.008535633
120 RY*(3)O9 s(41.32%)p0.95(39.32%)d0.47(19.35%) 0.000345416 - 1.663307516
121 RY*(4)O9 s(64.20%)p0.04(2.32%)d0.52(33.49%) 0.000084435 - 2.593275900
122 RY*(5)O9 s(60.55%)p0.46(27.70%)d0.19(11.75%) 0.000030709 - 1.767274586
123 RY*(6)O9 s(2.23%)p8.52(18.96%)d35.39(78.81%) 0.000008630 - 2.075408554
124 RY*(7)O9 s(0.00%)p1.00(0.28%)d99.99(99.72%) 0.000000229 - 1.848619933
125 RY*(8)O9 s(0.00%)p1.00(2.91%)d33.32(97.09%) 0.000003183 - 1.788800158
126 RY*(9)O9 s(29.99%)p0.43(12.97%)d1.90(57.04%) 0.000006109 - 2.822658645
127 RY*(10)O9 s(0.80%)p0.51(0.41%)d99.99(98.79%) 0.000004391 - 1.939997060
128 RY*(1)H10 s(100.00%) 0.003355177 - 0.620580761
129 RY*(1)H11 s(100.00%) 0.001409945 - 0.565967311
130 RY*(1)H12 s(100.00%) 0.000828363 - 0.552064065
131 RY*(1)H13 s(100.00%) 0.000809390 - 0.552983532
132 RY*(1)H14 s(100.00%) 0.000827994 - 0.555103747

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.981550387 - -0.698887986
2 BD(1)C1-C6 3, 4 1.980811397 - -0.702315303
3 BD(2)C1-C6 5, 6 1.654646330 - -0.254602170
4 BD(1)C1-H14 7, 8 1.982865326 - -0.528462518
5 BD(1)C2-C3 9, 10 1.981324600 - -0.701563522
6 BD(2)C2-C3 11, 12 1.647927165 - -0.256543807
7 BD(1)C2-H13 13, 14 1.983167846 - -0.531763645
8 BD(1)C3-C4 15, 16 1.980664193 - -0.703423709
9 BD(1)C3-H12 17, 18 1.983022000 - -0.530963757
10 BD(1)C4-C5 19, 20 1.977106268 - -0.701648192
11 BD(2)C4-C5 21, 22 1.634302289 - -0.255527599
12 BD(1)C4-H11 23, 24 1.981694072 - -0.533485407
13 BD(1)C5-C6 25, 26 1.974861532 - -0.694356692
14 BD(1)C5-C8 27, 28 1.983541018 - -0.667961369
15 BD(1)C6-H7 29, 30 1.981120984 - -0.522600980
16 BD(1)C8-O9 31, 32 1.996944982 - -1.065375324
17 BD(2)C8-O9 33, 34 1.979000566 - -0.374457341
18 BD(1)C8-H10 35, 36 1.988230653 - -0.537950455
19 CR(1)C1 37 1.999104670 - -10.058567935
20 CR(1)C2 38 1.999109684 - -10.063877290
21 CR(1)C3 39 1.999102345 - -10.059708958
22 CR(1)C4 40 1.999054782 - -10.061236224
23 CR(1)C5 41 1.998961985 - -10.057251407
24 CR(1)C6 42 1.999051356 - -10.054951292
25 CR(1)C8 43 1.999408097 - -10.151672406
26 CR(1)O9 44 1.999818996 - -18.887814272
27 LP(1)O9 45 1.983481079 - -0.689737138
28 LP(2)O9 46 1.882887916 - -0.260455854
29 RY*(1)C1 47 0.004790608 - 1.265196235
30 RY*(2)C1 48 0.002824186 - 0.702415555
31 RY*(3)C1 49 0.000557565 - 1.904624716
32 RY*(4)C1 50 0.000342760 - 0.755095425
33 RY*(5)C1 51 0.000262416 - 1.114605617
34 RY*(6)C1 52 0.000106647 - 2.362848754
35 RY*(7)C1 53 0.000047076 - 3.524677221
36 RY*(8)C1 54 0.000012267 - 2.171251932
37 RY*(9)C1 55 0.000001272 - 1.671479234
38 RY*(10)C1 56 0.000008679 - 2.848163666
39 RY*(1)C2 57 0.004782765 - 1.263878915
40 RY*(2)C2 58 0.002669357 - 0.699060749
41 RY*(3)C2 59 0.000633433 - 1.916810544
42 RY*(4)C2 60 0.000377903 - 0.724763492
43 RY*(5)C2 61 0.000216520 - 1.079738491
44 RY*(6)C2 62 0.000105942 - 2.341965869
45 RY*(7)C2 63 0.000047478 - 3.427415862
46 RY*(8)C2 64 0.000013824 - 2.140870851
47 RY*(9)C2 65 0.000000133 - 1.676730778
48 RY*(10)C2 66 0.000005362 - 2.995916370
49 RY*(1)C3 67 0.004880865 - 1.258114683
50 RY*(2)C3 68 0.002910022 - 0.697291618
51 RY*(3)C3 69 0.000550643 - 1.912306864
52 RY*(4)C3 70 0.000417411 - 0.723731644
53 RY*(5)C3 71 0.000250431 - 1.131157738
54 RY*(6)C3 72 0.000099352 - 2.351496742
55 RY*(7)C3 73 0.000045951 - 3.418051508
56 RY*(8)C3 74 0.000013954 - 2.180942217
57 RY*(9)C3 75 0.000000119 - 1.689417927
58 RY*(10)C3 76 0.000008725 - 2.936751115
59 RY*(1)C4 77 0.004875188 - 1.272773450
60 RY*(2)C4 78 0.002580170 - 0.753190785
61 RY*(3)C4 79 0.000685839 - 1.840677563
62 RY*(4)C4 80 0.000425479 - 0.772808732
63 RY*(5)C4 81 0.000229833 - 1.166542588
64 RY*(6)C4 82 0.000082028 - 2.372064428
65 RY*(7)C4 83 0.000047239 - 3.201293775
66 RY*(8)C4 84 0.000022138 - 2.420807220
67 RY*(9)C4 85 0.000008690 - 1.716174680
68 RY*(10)C4 86 0.000009037 - 2.936056510
69 RY*(1)C5 87 0.006120371 - 1.270519704
70 RY*(2)C5 88 0.004816294 - 1.181687465
71 RY*(3)C5 89 0.000744451 - 1.156629598
72 RY*(4)C5 90 0.000669533 - 1.918646538
73 RY*(5)C5 91 0.000447413 - 0.761679431
74 RY*(6)C5 92 0.000241256 - 1.809464847
75 RY*(7)C5 93 0.000133097 - 2.427419831
76 RY*(8)C5 94 0.000106641 - 2.935137832
77 RY*(9)C5 95 0.000057041 - 3.041585668
78 RY*(10)C5 96 0.000013072 - 2.734443953
79 RY*(1)C6 97 0.005667552 - 1.188802302
80 RY*(2)C6 98 0.003505782 - 0.818167210
81 RY*(3)C6 99 0.000649449 - 1.613754833
82 RY*(4)C6 100 0.000343610 - 1.032534152
83 RY*(5)C6 101 0.000263271 - 1.136594872
84 RY*(6)C6 102 0.000089994 - 2.355188985
85 RY*(7)C6 103 0.000048187 - 3.523846347
86 RY*(8)C6 104 0.000036992 - 2.244655427
87 RY*(9)C6 105 0.000002129 - 1.705122028
88 RY*(10)C6 106 0.000008462 - 2.902997433
89 RY*(1)H7 107 0.002080651 - 0.579883642
90 RY*(1)C8 108 0.012977803 - 0.789725025
91 RY*(2)C8 109 0.004002352 - 2.020839502
92 RY*(3)C8 110 0.002048561 - 1.011937429
93 RY*(4)C8 111 0.001054179 - 2.022603450
94 RY*(5)C8 112 0.000284476 - 1.606700417
95 RY*(6)C8 113 0.000088245 - 3.579125058
96 RY*(7)C8 114 0.000075288 - 0.741832547
97 RY*(8)C8 115 0.000007811 - 1.821296735
98 RY*(9)C8 116 0.000014360 - 2.235413992
99 RY*(10)C8 117 0.000008975 - 2.361649570
100 RY*(1)O9 118 0.002989765 - 1.180198797
101 RY*(2)O9 119 0.000386209 - 1.008535633
102 RY*(3)O9 120 0.000345416 - 1.663307516
103 RY*(4)O9 121 0.000084435 - 2.593275900
104 RY*(5)O9 122 0.000030709 - 1.767274586
105 RY*(6)O9 123 0.000008630 - 2.075408554
106 RY*(7)O9 124 0.000000229 - 1.848619933
107 RY*(8)O9 125 0.000003183 - 1.788800158
108 RY*(9)O9 126 0.000006109 - 2.822658645
109 RY*(10)O9 127 0.000004391 - 1.939997060
110 RY*(1)H10 128 0.003355177 - 0.620580761
111 RY*(1)H11 129 0.001409945 - 0.565967311
112 RY*(1)H12 130 0.000828363 - 0.552064065
113 RY*(1)H13 131 0.000809390 - 0.552983532
114 RY*(1)H14 132 0.000827994 - 0.555103747
115 BD*(1)C1-C2 0.015867084 - 0.563599232
116 BD*(1)C1-C6 0.014068387 - 0.581840750
117 BD*(2)C1-C6 0.281049722 - 0.030628598
118 BD*(1)C1-H14 0.012438199 - 0.468540569
119 BD*(1)C2-C3 0.015547147 - 0.567345104
120 BD*(2)C2-C3 0.316317047 - 0.024151506
121 BD*(1)C2-H13 0.011817802 - 0.465614253
122 BD*(1)C3-C4 0.014311842 - 0.571964530
123 BD*(1)C3-H12 0.012253718 - 0.465986528
124 BD*(1)C4-C5 0.021887922 - 0.566580112
125 BD*(2)C4-C5 0.370977600 - 0.025245303
126 BD*(1)C4-H11 0.014474448 - 0.457375034
127 BD*(1)C5-C6 0.023691733 - 0.564560123
128 BD*(1)C5-C8 0.060317973 - 0.450266397
129 BD*(1)C6-H7 0.014917933 - 0.479344535
130 BD*(1)C8-O9 0.003205881 - 0.600232947
131 BD*(2)C8-O9 0.107897746 - 0.011574527
132 BD*(1)C8-H10 0.062548741 - 0.402758749

Quote

TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG