WebMO Job Summary

385081: C3H6O acetone, 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 C3H6O
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -193.222850263 Hartree
Dipole Moment 3.1051 Debye
Server class (386664)
CPU time 90.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 10.1887804 0.33986113153
b 8.5010706 0.28356519229
c 4.9147194 0.16393739298

Partial Charges

Atom Symbol Charge
1 C -0.392120  
2 C 0.413527  
3 C -0.392120  
4 H 0.142812  
5 H 0.129074  
6 H 0.129074  
7 O -0.431208  
8 H 0.142812  
9 H 0.129074  
10 H 0.129074  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -19.11721
2 A1 2 - -10.26766
3 B2 2 - -10.17926
4 A1 2 - -10.17924
5 A1 2 - -1.05149
6 A1 2 - -0.77736
7 B2 2 - -0.71889
8 A1 2 - -0.54052
9 B2 2 - -0.46959
10 B1 2 - -0.46856
11 A1 2 - -0.46024
12 A2 2 - -0.41162
13 A1 2 - -0.40546
14 B2 2 - -0.38824
15 B1 2 - -0.36064
16 B2 2 - -0.2586
17 B1 0 - -0.02718
18 A1 0 - -0.00376
19 B2 0 - 0.02618
20 B1 0 - 0.04207
21 A1 0 - 0.04478
22 A1 0 - 0.05248
23 B2 0 - 0.06644
24 A2 0 - 0.07395
25 A1 0 - 0.0866
26 A1 0 - 0.09884
27 B1 0 - 0.10213
28 B2 0 - 0.11367
29 B2 0 - 0.13212
30 A2 0 - 0.14808
31 B1 0 - 0.15319
32 A1 0 - 0.19098
33 B2 0 - 0.20248
34 A1 0 - 0.2126
35 A1 0 - 0.22044
36 B2 0 - 0.25361
37 A1 0 - 0.25597
38 B1 0 - 0.27797
39 B2 0 - 0.28727
40 A1 0 - 0.30554
41 B2 0 - 0.36718
42 A1 0 - 0.37884
43 A2 0 - 0.39395
44 B1 0 - 0.42924
45 A1 0 - 0.43728
46 B2 0 - 0.46006
47 A1 0 - 0.47576
48 B2 0 - 0.49384
49 B1 0 - 0.52534
50 A2 0 - 0.55523
51 A1 0 - 0.57875
52 B1 0 - 0.57919
53 B2 0 - 0.5921
54 A1 0 - 0.63117
55 B2 0 - 0.64353
56 A1 0 - 0.64771
57 B1 0 - 0.66649
58 A2 0 - 0.66695
59 B2 0 - 0.71196
60 A1 0 - 0.75402
61 A1 0 - 0.79391
62 B2 0 - 0.89308
63 A1 0 - 0.96494
64 B2 0 - 0.97135
65 A2 0 - 0.97779
66 B1 0 - 1.02263
67 A1 0 - 1.02355
68 A1 0 - 1.07446
69 B1 0 - 1.09797
70 B2 0 - 1.10963
71 A2 0 - 1.16464
72 A1 0 - 1.2076
73 B1 0 - 1.21263
74 B2 0 - 1.21265
75 A1 0 - 1.27238
76 B2 0 - 1.2726
77 B1 0 - 1.43966
78 A1 0 - 1.4468
79 A2 0 - 1.44768
80 B2 0 - 1.46682
81 A2 0 - 1.61705
82 A1 0 - 1.6386
83 B1 0 - 1.67045
84 A1 0 - 1.78207
85 B2 0 - 1.81119
86 A1 0 - 1.84806
87 A2 0 - 1.87827
88 B2 0 - 1.89987
89 B1 0 - 1.93568
90 A1 0 - 1.94327
91 B1 0 - 2.17609
92 A1 0 - 2.18252
93 A2 0 - 2.18367
94 B2 0 - 2.24738
95 B2 0 - 2.26368
96 A2 0 - 2.301
97 A1 0 - 2.32431
98 B2 0 - 2.34861
99 A1 0 - 2.40388
100 B1 0 - 2.4054
101 B2 0 - 2.49966
102 A1 0 - 2.55331
103 A2 0 - 2.59694
104 B2 0 - 2.64336
105 B1 0 - 2.66139
106 A1 0 - 2.66999
107 B2 0 - 2.79636
108 A1 0 - 2.79858
109 B1 0 - 2.88603
110 B2 0 - 3.00646
111 A2 0 - 3.05386
112 A1 0 - 3.16939
113 B2 0 - 3.19525
114 B1 0 - 3.23539
115 A1 0 - 3.29596
116 B1 0 - 3.30719
117 A1 0 - 3.37054
118 A2 0 - 3.39334
119 A2 0 - 3.46458
120 B2 0 - 3.49962
121 B1 0 - 3.51747
122 A1 0 - 3.53869
123 B2 0 - 3.61115
124 A1 0 - 3.61956
125 B2 0 - 3.73008
126 A1 0 - 3.82168
127 A2 0 - 4.16726
128 B1 0 - 4.2211
129 A1 0 - 4.224
130 B2 0 - 4.24652
131 A1 0 - 4.27951
132 B2 0 - 4.49334
133 B1 0 - 5.07102
134 B2 0 - 5.29983
135 A1 0 - 5.98116
136 A2 0 - 6.81222
137 A1 0 - 6.8381
138 B1 0 - 7.05449
139 A1 0 - 7.21212
140 B2 0 - 7.24133
141 A1 0 - 23.90996
142 A1 0 - 23.95505
143 B2 0 - 24.05591
144 A1 0 - 49.99485
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.66949  
2 C 0.57831  
3 C -0.66949  
4 H 0.22459  
5 H 0.21816  
6 H 0.21816  
7 O -0.56114  
8 H 0.22459  
9 H 0.21816  
10 H 0.21816  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999267202 - -10.039035648
2 C1 Val(2S) 1.117530900 - -0.276435719
3 C1 Ryd(4S) 0.000418750 - 1.032728979
4 C1 Ryd(3S) 0.000193614 - 0.717896567
5 C1 Ryd(5S) 0.000000961 - 23.226712716
6 C1 Val(2p) 1.204800292 - -0.116963873
7 C1 Ryd(4p) 0.000102282 - 0.555488348
8 C1 Ryd(3p) 0.000028182 - 0.218725160
9 C1 Ryd(5p) 0.000019045 - 3.023525672
10 C1 Val(2p) 1.143769862 - -0.118255924
11 C1 Ryd(4p) 0.001730001 - 0.600799062
12 C1 Ryd(3p) 0.000337291 - 0.271429163
13 C1 Ryd(5p) 0.000082728 - 2.977290536
14 C1 Val(2p) 1.192866240 - -0.112577634
15 C1 Ryd(4p) 0.001998113 - 0.617778265
16 C1 Ryd(3p) 0.000056147 - 0.296214268
17 C1 Ryd(5p) 0.000033681 - 3.027382122
18 C1 Ryd(3d) 0.000270481 - 1.273639921
19 C1 Ryd(4d) 0.000110681 - 2.777788601
20 C1 Ryd(3d) 0.001712834 - 1.636734139
21 C1 Ryd(4d) 0.000035478 - 3.118904900
22 C1 Ryd(3d) 0.001555687 - 1.794526001
23 C1 Ryd(4d) 0.000106236 - 3.177049718
24 C1 Ryd(3d) 0.001795161 - 1.714846482
25 C1 Ryd(4d) 0.000049695 - 3.181171401
26 C1 Ryd(3d) 0.000508929 - 1.440095831
27 C1 Ryd(4d) 0.000113982 - 2.944918178
28 C2 Cor(1S) 1.999447564 - -10.145850539
29 C2 Val(2S) 0.865116443 - -0.177977819
30 C2 Ryd(3S) 0.004583754 - 0.712706801
31 C2 Ryd(4S) 0.000135192 - 5.084340386
32 C2 Ryd(5S) 0.000011451 - 18.337861072
33 C2 Val(2p) 0.707546589 - -0.118557188
34 C2 Ryd(4p) 0.001188985 - 0.698700936
35 C2 Ryd(3p) 0.000307859 - 0.418973296
36 C2 Ryd(5p) 0.000181731 - 2.392354999
37 C2 Val(2p) 1.004872707 - -0.068542166
38 C2 Ryd(4p) 0.003445833 - 1.274395067
39 C2 Ryd(3p) 0.000742112 - 0.461371939
40 C2 Ryd(5p) 0.000155618 - 2.269872364
41 C2 Val(2p) 0.811733070 - -0.007462652
42 C2 Ryd(4p) 0.016446021 - 0.942128740
43 C2 Ryd(3p) 0.000569399 - 0.514753796
44 C2 Ryd(5p) 0.000062027 - 2.562060335
45 C2 Ryd(4d) 0.000296838 - 2.638037536
46 C2 Ryd(3d) 0.000017686 - 2.284053374
47 C2 Ryd(4d) 0.001198770 - 2.901585065
48 C2 Ryd(3d) 0.000058365 - 2.457257180
49 C2 Ryd(3d) 0.002055984 - 3.165635720
50 C2 Ryd(4d) 0.000025048 - 3.210628007
51 C2 Ryd(4d) 0.000273770 - 2.809629347
52 C2 Ryd(3d) 0.000036824 - 2.532866255
53 C2 Ryd(4d) 0.001132769 - 3.351247800
54 C2 Ryd(3d) 0.000046238 - 2.603112562
55 C3 Cor(1S) 1.999267202 - -10.039035648
56 C3 Val(2S) 1.117530900 - -0.276435719
57 C3 Ryd(4S) 0.000418750 - 1.032728977
58 C3 Ryd(3S) 0.000193614 - 0.717896565
59 C3 Ryd(5S) 0.000000961 - 23.226712720
60 C3 Val(2p) 1.204800292 - -0.116963873
61 C3 Ryd(4p) 0.000102282 - 0.555488348
62 C3 Ryd(3p) 0.000028182 - 0.218725160
63 C3 Ryd(5p) 0.000019045 - 3.023525671
64 C3 Val(2p) 1.143769862 - -0.118255924
65 C3 Ryd(4p) 0.001730001 - 0.600799062
66 C3 Ryd(3p) 0.000337291 - 0.271429163
67 C3 Ryd(5p) 0.000082728 - 2.977290536
68 C3 Val(2p) 1.192866240 - -0.112577634
69 C3 Ryd(4p) 0.001998113 - 0.617778265
70 C3 Ryd(3p) 0.000056147 - 0.296214268
71 C3 Ryd(5p) 0.000033681 - 3.027382122
72 C3 Ryd(3d) 0.000270481 - 1.273639921
73 C3 Ryd(4d) 0.000110681 - 2.777788601
74 C3 Ryd(3d) 0.001712834 - 1.636734139
75 C3 Ryd(4d) 0.000035478 - 3.118904900
76 C3 Ryd(3d) 0.001555687 - 1.794526001
77 C3 Ryd(4d) 0.000106236 - 3.177049718
78 C3 Ryd(3d) 0.001795161 - 1.714846482
79 C3 Ryd(4d) 0.000049695 - 3.181171401
80 C3 Ryd(3d) 0.000508929 - 1.440095831
81 C3 Ryd(4d) 0.000113982 - 2.944918178
82 H4 Val(1S) 0.773554456 - 0.033674332
83 H4 Ryd(2S) 0.001288586 - 0.891817511
84 H4 Ryd(3S) 0.000079091 - 1.855312231
85 H4 Ryd(2p) 0.000119758 - 1.893897666
86 H4 Ryd(2p) 0.000196333 - 2.544194326
87 H4 Ryd(2p) 0.000170543 - 2.281446537
88 H5 Val(1S) 0.780577974 - 0.010779309
89 H5 Ryd(2S) 0.000727301 - 0.568351935
90 H5 Ryd(3S) 0.000074095 - 2.179690800
91 H5 Ryd(2p) 0.000179203 - 2.472871723
92 H5 Ryd(2p) 0.000127111 - 1.958705414
93 H5 Ryd(2p) 0.000154586 - 2.231255517
94 H6 Val(1S) 0.780577974 - 0.010779309
95 H6 Ryd(2S) 0.000727301 - 0.568351935
96 H6 Ryd(3S) 0.000074095 - 2.179690800
97 H6 Ryd(2p) 0.000179203 - 2.472871723
98 H6 Ryd(2p) 0.000127111 - 1.958705414
99 H6 Ryd(2p) 0.000154586 - 2.231255517
100 O7 Cor(1S) 1.999743638 - -18.845656201
101 O7 Val(2S) 1.693021829 - -0.894265749
102 O7 Ryd(3S) 0.000526424 - 1.323110683
103 O7 Ryd(4S) 0.000019355 - 1.360542448
104 O7 Ryd(5S) 0.000000173 - 49.556241661
105 O7 Val(2p) 1.357057653 - -0.251692108
106 O7 Ryd(3p) 0.000825419 - 0.522430303
107 O7 Ryd(4p) 0.000022890 - 0.925503194
108 O7 Ryd(5p) 0.000007365 - 4.999721917
109 O7 Val(2p) 1.886440512 - -0.265503508
110 O7 Ryd(3p) 0.006748023 - 0.631227608
111 O7 Ryd(4p) 0.000012998 - 1.114002591
112 O7 Ryd(5p) 0.000003868 - 5.110267648
113 O7 Val(2p) 1.595617561 - -0.312909267
114 O7 Ryd(3p) 0.000745690 - 0.580294298
115 O7 Ryd(4p) 0.000077902 - 1.194365121
116 O7 Ryd(5p) 0.000076926 - 5.592362707
117 O7 Ryd(3d) 0.000035903 - 1.502031023
118 O7 Ryd(4d) 0.000002550 - 6.734198915
119 O7 Ryd(3d) 0.005674980 - 1.617190885
120 O7 Ryd(4d) 0.000014202 - 6.875996364
121 O7 Ryd(3d) 0.005522666 - 1.821048289
122 O7 Ryd(4d) 0.000092387 - 7.003070444
123 O7 Ryd(3d) 0.000069025 - 1.548492650
124 O7 Ryd(4d) 0.000001919 - 6.766633826
125 O7 Ryd(3d) 0.008757262 - 2.184155180
126 O7 Ryd(4d) 0.000024714 - 7.067774154
127 H8 Val(1S) 0.773554456 - 0.033674332
128 H8 Ryd(2S) 0.001288586 - 0.891817511
129 H8 Ryd(3S) 0.000079091 - 1.855312231
130 H8 Ryd(2p) 0.000119758 - 1.893897666
131 H8 Ryd(2p) 0.000196333 - 2.544194326
132 H8 Ryd(2p) 0.000170543 - 2.281446537
133 H9 Val(1S) 0.780577974 - 0.010779309
134 H9 Ryd(2S) 0.000727301 - 0.568351935
135 H9 Ryd(3S) 0.000074095 - 2.179690800
136 H9 Ryd(2p) 0.000179203 - 2.472871723
137 H9 Ryd(2p) 0.000127111 - 1.958705414
138 H9 Ryd(2p) 0.000154586 - 2.231255517
139 H10 Val(1S) 0.780577974 - 0.010779309
140 H10 Ryd(2S) 0.000727301 - 0.568351935
141 H10 Ryd(3S) 0.000074095 - 2.179690800
142 H10 Ryd(2p) 0.000179203 - 2.472871723
143 H10 Ryd(2p) 0.000127111 - 1.958705414
144 H10 Ryd(2p) 0.000154586 - 2.231255517

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.30%)p2.53(71.54%)d0.01(0.16%) 1.050998315 - -0.138827174
2 BD(1)C2(C1) 2s(34.39%)p1.91(65.57%)d0.00(0.04%) 0.998070068 - -0.132374376
3 BD(1)C1(H8) 1s(24.87%)p3.02(75.06%)d0.00(0.07%) 1.219972665 - -0.155662158
4 BD(1)H8(C1) 8s(99.98%)p0.00(0.02%) 0.773752311 - 0.035364089
5 BD(1)C1(H9) 1s(23.40%)p3.27(76.49%)d0.00(0.11%) 1.197178573 - -0.157750501
6 BD(1)H9(C1) 9s(99.98%)p0.00(0.02%) 0.780752234 - 0.012178985
7 BD(1)C1(H10) 1s(23.40%)p3.27(76.49%)d0.00(0.11%) 1.197178573 - -0.157750501
8 BD(1)H10(C1) 10s(99.98%)p0.00(0.02%) 0.780752234 - 0.012178985
9 BD(1)C2(C3) 2s(34.39%)p1.91(65.57%)d0.00(0.04%) 0.998070068 - -0.132374376
10 BD(1)C3(C2) 3s(28.30%)p2.53(71.54%)d0.01(0.16%) 1.050998315 - -0.138827174
11 BD(1)C2(O7) 2s(31.22%)p2.20(68.66%)d0.00(0.12%) 0.691591462 - 0.039482522
12 BD(1)O7(C2) 7s(43.19%)p1.30(56.31%)d0.01(0.50%) 1.320759393 - -0.509648031
13 BD(2)C2(O7) 2s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.709004139 - -0.118379960
14 BD(2)O7(C2) 7s(0.00%)p1.00(99.59%)d0.00(0.41%) 1.362974344 - -0.253328347
15 BD(1)C3(H4) 3s(24.87%)p3.02(75.06%)d0.00(0.07%) 1.219972665 - -0.155662158
16 BD(1)H4(C3) 4s(99.98%)p0.00(0.02%) 0.773752311 - 0.035364089
17 BD(1)C3(H5) 3s(23.40%)p3.27(76.49%)d0.00(0.11%) 1.197178573 - -0.157750501
18 BD(1)H5(C3) 5s(99.98%)p0.00(0.02%) 0.780752234 - 0.012178985
19 BD(1)C3(H6) 3s(23.40%)p3.27(76.49%)d0.00(0.11%) 1.197178573 - -0.157750501
20 BD(1)H6(C3) 6s(99.98%)p0.00(0.02%) 0.780752234 - 0.012178985
21 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999264342 - -10.039124861
22 CR(1)C2 s(100.00%) 1.999448062 - -10.145680003
23 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999264342 - -10.039124861
24 CR(1)O7 s(100.00%)p0.00(0.00%) 1.999741714 - -18.847142173
25 LP(1)O7 s(56.77%)p0.76(43.13%)d0.00(0.10%) 1.977458370 - -0.690770540
26 LP(2)O7 s(0.00%)p1.00(99.72%)d0.00(0.28%) 1.892736201 - -0.269441122
27 RY*(1)C1 s(3.20%)p29.21(93.37%)d1.08(3.44%) 0.002350907 - 0.789577640
28 RY*(2)C1 s(20.01%)p2.47(49.44%)d1.53(30.55%) 0.001451523 - 0.743319355
29 RY*(3)C1 s(15.88%)p2.27(36.02%)d3.03(48.10%) 0.000408194 - 0.965033559
30 RY*(4)C1 s(0.00%)p1.00(37.46%)d1.67(62.54%) 0.000281361 - 1.289138427
31 RY*(5)C1 s(0.00%)p1.00(15.79%)d5.33(84.21%) 0.000166626 - 1.121436719
32 RY*(6)C1 s(37.79%)p1.31(49.37%)d0.34(12.84%) 0.000140544 - 0.966643508
33 RY*(7)C1 s(0.95%)p78.26(74.71%)d25.49(24.34%) 0.000059419 - 2.694296360
34 RY*(8)C1 s(14.55%)p3.59(52.24%)d2.28(33.20%) 0.000015413 - 0.835633870
35 RY*(9)C1 s(2.47%)p12.83(31.72%)d26.63(65.81%) 0.000019379 - 1.108507849
36 RY*(10)C1 s(0.00%)p1.00(88.33%)d0.13(11.67%) 0.000000000 - 0.391973070
37 RY*(11)C1 s(5.04%)p17.61(88.72%)d1.24(6.24%) 0.000007849 - 0.573376377
38 RY*(12)C1 s(0.31%)p99.99(86.99%)d40.75(12.70%) 0.000000176 - 3.014567473
39 RY*(13)C1 s(0.00%)p1.00(91.81%)d0.09(8.19%) -0.000000000 - 2.998425931
40 RY*(14)C1 s(0.00%)p1.00(35.26%)d1.84(64.74%) -0.000000000 - 2.344431841
41 RY*(15)C1 s(0.00%)p1.00(30.33%)d2.30(69.67%) -0.000000000 - 1.494980089
42 RY*(16)C1 s(0.00%)p1.00(1.18%)d83.59(98.82%) -0.000000000 - 2.960990224
43 RY*(17)C1 s(98.56%)p0.01(1.15%)d0.00(0.29%) 0.000000006 - 22.974488712
44 RY*(18)C1 s(2.51%)p1.20(3.01%)d37.60(94.48%) 0.000000030 - 3.393243070
45 RY*(19)C1 s(6.20%)p3.32(20.60%)d11.81(73.20%) 0.000000212 - 1.603783661
46 RY*(20)C1 s(1.91%)p3.16(6.03%)d48.28(92.06%) 0.000000179 - 3.378080824
47 RY*(21)C1 s(90.65%)p0.05(4.72%)d0.05(4.63%) 0.000000059 - 0.763815526
48 RY*(22)C1 s(0.00%)p1.00(2.16%)d45.22(97.83%) 0.000000110 - 3.205748340
49 RY*(1)C2 s(16.11%)p5.20(83.78%)d0.01(0.11%) 0.016163684 - 0.855330060
50 RY*(2)C2 s(0.00%)p1.00(74.23%)d0.35(25.77%) 0.004564640 - 1.651992363
51 RY*(3)C2 s(0.00%)p1.00(49.50%)d1.02(50.50%) 0.001525319 - 2.154979640
52 RY*(4)C2 s(0.00%)p1.00(52.82%)d0.89(47.18%) 0.001478162 - 1.386643090
53 RY*(5)C2 s(4.63%)p8.52(39.47%)d12.07(55.90%) 0.000857515 - 2.000959898
54 RY*(6)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000314523 - 2.187983275
55 RY*(7)C2 s(0.00%)p1.00(81.33%)d0.23(18.67%) 0.000238702 - 1.995576778
56 RY*(8)C2 s(70.57%)p0.13(9.16%)d0.29(20.27%) 0.000228405 - 2.496720090
57 RY*(9)C2 s(80.72%)p0.17(14.07%)d0.06(5.21%) 0.000095696 - 3.537598438
58 RY*(10)C2 s(8.47%)p6.91(58.53%)d3.90(33.00%) 0.000025190 - 2.420484417
59 RY*(11)C2 s(0.00%)p1.00(93.57%)d0.07(6.43%) 0.000010584 - 1.479828372
60 RY*(12)C2 s(7.58%)p11.82(89.55%)d0.38(2.87%) 0.000000049 - 2.801709037
61 RY*(13)C2 s(0.00%)p1.00(97.34%)d0.03(2.66%) 0.000000000 - 2.576313951
62 RY*(14)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 2.734107635
63 RY*(15)C2 s(0.00%)p1.00(49.30%)d1.03(50.70%) -0.000000000 - 1.830859053
64 RY*(16)C2 s(0.00%)p1.00(1.92%)d50.95(98.08%) 0.000000000 - 2.634789303
65 RY*(17)C2 s(99.31%)p0.00(0.38%)d0.00(0.31%) 0.000000002 - 17.094944342
66 RY*(18)C2 s(0.00%)p1.00(1.42%)d69.21(98.58%) 0.000001854 - 3.096690160
67 RY*(19)C2 s(7.09%)p0.37(2.59%)d12.73(90.31%) 0.000000027 - 2.682152720
68 RY*(20)C2 s(2.74%)p0.31(0.85%)d35.17(96.41%) 0.000000127 - 2.773586665
69 RY*(21)C2 s(0.00%)p1.00(98.76%)d0.01(1.24%) -0.000000000 - 0.440088850
70 RY*(22)C2 s(2.77%)p0.64(1.76%)d34.50(95.47%) 0.000000371 - 2.761170269
71 RY*(1)C3 s(3.20%)p29.21(93.37%)d1.08(3.44%) 0.002350907 - 0.789577640
72 RY*(2)C3 s(20.01%)p2.47(49.44%)d1.53(30.55%) 0.001451523 - 0.743319355
73 RY*(3)C3 s(15.88%)p2.27(36.02%)d3.03(48.10%) 0.000408194 - 0.965033559
74 RY*(4)C3 s(0.00%)p1.00(37.46%)d1.67(62.54%) 0.000281361 - 1.289138427
75 RY*(5)C3 s(0.00%)p1.00(15.79%)d5.33(84.21%) 0.000166626 - 1.121436719
76 RY*(6)C3 s(37.79%)p1.31(49.37%)d0.34(12.84%) 0.000140544 - 0.966643504
77 RY*(7)C3 s(0.95%)p78.26(74.71%)d25.49(24.34%) 0.000059419 - 2.694296364
78 RY*(8)C3 s(14.55%)p3.59(52.24%)d2.28(33.20%) 0.000015413 - 0.835633868
79 RY*(9)C3 s(2.47%)p12.83(31.72%)d26.63(65.81%) 0.000019379 - 1.108507850
80 RY*(10)C3 s(0.00%)p1.00(88.33%)d0.13(11.67%) -0.000000000 - 0.391973070
81 RY*(11)C3 s(5.04%)p17.61(88.72%)d1.24(6.24%) 0.000007849 - 0.573376378
82 RY*(12)C3 s(0.31%)p99.99(86.99%)d40.75(12.70%) 0.000000176 - 3.014567473
83 RY*(13)C3 s(0.00%)p1.00(91.81%)d0.09(8.19%) -0.000000000 - 2.998425931
84 RY*(14)C3 s(0.00%)p1.00(35.26%)d1.84(64.74%) -0.000000000 - 2.344431841
85 RY*(15)C3 s(0.00%)p1.00(30.33%)d2.30(69.67%) -0.000000000 - 1.494980089
86 RY*(16)C3 s(0.00%)p1.00(1.18%)d83.59(98.82%) 0.000000000 - 2.960990224
87 RY*(17)C3 s(98.56%)p0.01(1.15%)d0.00(0.29%) 0.000000006 - 22.974488712
88 RY*(18)C3 s(2.51%)p1.20(3.01%)d37.60(94.48%) 0.000000030 - 3.393243071
89 RY*(19)C3 s(6.20%)p3.32(20.60%)d11.81(73.20%) 0.000000212 - 1.603783660
90 RY*(20)C3 s(1.91%)p3.16(6.03%)d48.28(92.06%) 0.000000179 - 3.378080824
91 RY*(21)C3 s(90.65%)p0.05(4.72%)d0.05(4.63%) 0.000000059 - 0.763815527
92 RY*(22)C3 s(0.00%)p1.00(2.16%)d45.22(97.83%) 0.000000110 - 3.205748340
93 RY*(1)H4 s(98.09%)p0.02(1.91%) 0.001313350 - 0.937393199
94 RY*(2)H4 s(42.44%)p1.36(57.56%) 0.000113362 - 2.109714532
95 RY*(3)H4 s(0.00%)p1.00(100.00%) 0.000119758 - 1.893897666
96 RY*(4)H4 s(28.92%)p2.46(71.08%) 0.000081774 - 2.322680269
97 RY*(5)H4 s(30.59%)p2.27(69.41%) 0.000028211 - 2.201292849
98 RY*(1)H5 s(94.55%)p0.06(5.45%) 0.000766761 - 0.728588805
99 RY*(2)H5 s(17.00%)p4.88(83.00%) 0.000122926 - 1.917438482
100 RY*(3)H5 s(4.49%)p21.30(95.51%) 0.000107423 - 1.936454338
101 RY*(4)H5 s(79.35%)p0.26(20.65%) 0.000062825 - 2.230519373
102 RY*(5)H5 s(4.64%)p20.56(95.36%) 0.000028099 - 2.596474715
103 RY*(1)H6 s(94.55%)p0.06(5.45%) 0.000766761 - 0.728588805
104 RY*(2)H6 s(17.00%)p4.88(83.00%) 0.000122926 - 1.917438482
105 RY*(3)H6 s(4.49%)p21.30(95.51%) 0.000107423 - 1.936454338
106 RY*(4)H6 s(79.35%)p0.26(20.65%) 0.000062825 - 2.230519372
107 RY*(5)H6 s(4.64%)p20.56(95.36%) 0.000028099 - 2.596474716
108 RY*(1)O7 s(0.00%)p1.00(98.92%)d0.01(1.08%) 0.005899238 - 0.712558364
109 RY*(2)O7 s(0.00%)p1.00(96.32%)d0.04(3.68%) 0.000628165 - 0.608210080
110 RY*(3)O7 s(48.31%)p1.01(48.92%)d0.06(2.77%) 0.000494317 - 0.839443923
111 RY*(4)O7 s(0.00%)p1.00(1.59%)d61.89(98.41%) 0.000174387 - 2.163900691
112 RY*(5)O7 s(16.68%)p2.52(42.07%)d2.47(41.26%) 0.000141195 - 1.616478764
113 RY*(6)O7 s(6.10%)p7.94(48.44%)d7.45(45.46%) 0.000058847 - 2.859765445
114 RY*(7)O7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000038453 - 1.694842123
115 RY*(8)O7 s(27.86%)p0.85(23.78%)d1.74(48.36%) 0.000024632 - 1.581255747
116 RY*(9)O7 s(0.00%)p1.00(98.74%)d0.01(1.26%) 0.000000255 - 5.101437384
117 RY*(10)O7 s(94.45%)p0.00(0.10%)d0.06(5.45%) 0.000000116 - 1.299043170
118 RY*(11)O7 s(4.47%)p14.94(66.72%)d6.45(28.82%) 0.000003234 - 1.621247892
119 RY*(12)O7 s(1.90%)p36.35(69.14%)d15.22(28.95%) 0.000000408 - 4.154707837
120 RY*(13)O7 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 1.001530164
121 RY*(14)O7 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 6.541387815
122 RY*(15)O7 s(0.00%)p1.00(1.84%)d53.40(98.16%) 0.000000000 - 1.584934495
123 RY*(16)O7 s(0.00%)p1.00(2.26%)d43.31(97.74%) -0.000000000 - 6.745919616
124 RY*(17)O7 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 5.001884547
125 RY*(18)O7 s(0.00%)p1.00(1.09%)d90.61(98.91%) 0.000000428 - 6.623504523
126 RY*(19)O7 s(99.80%)p0.00(0.10%)d0.00(0.10%) 0.000000016 - 49.542498304
127 RY*(20)O7 s(0.06%)p15.35(0.94%)d99.99(99.00%) 0.000000137 - 6.741606068
128 RY*(21)O7 s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.000009945 - 1.082153232
129 RY*(22)O7 s(0.43%)p0.83(0.35%)d99.99(99.22%) 0.000000041 - 6.912655106
130 RY*(1)H8 s(98.09%)p0.02(1.91%) 0.001313350 - 0.937393199
131 RY*(2)H8 s(42.44%)p1.36(57.56%) 0.000113362 - 2.109714532
132 RY*(3)H8 s(0.00%)p1.00(100.00%) 0.000119758 - 1.893897666
133 RY*(4)H8 s(28.92%)p2.46(71.08%) 0.000081774 - 2.322680269
134 RY*(5)H8 s(30.59%)p2.27(69.41%) 0.000028211 - 2.201292849
135 RY*(1)H9 s(94.55%)p0.06(5.45%) 0.000766761 - 0.728588805
136 RY*(2)H9 s(17.00%)p4.88(83.00%) 0.000122926 - 1.917438482
137 RY*(3)H9 s(4.49%)p21.30(95.51%) 0.000107423 - 1.936454338
138 RY*(4)H9 s(79.35%)p0.26(20.65%) 0.000062825 - 2.230519372
139 RY*(5)H9 s(4.64%)p20.56(95.36%) 0.000028099 - 2.596474716
140 RY*(1)H10 s(94.55%)p0.06(5.45%) 0.000766761 - 0.728588805
141 RY*(2)H10 s(17.00%)p4.88(83.00%) 0.000122926 - 1.917438482
142 RY*(3)H10 s(4.49%)p21.30(95.51%) 0.000107423 - 1.936454338
143 RY*(4)H10 s(79.35%)p0.26(20.65%) 0.000062825 - 2.230519372
144 RY*(5)H10 s(4.64%)p20.56(95.36%) 0.000028099 - 2.596474716

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 319, 320 1.990772920 - -0.648980230
2 BD(1)C1-H8 321, 322 1.989333600 - -0.517035940
3 BD(1)C1-H9 323, 324 1.972289603 - -0.520273354
4 BD(1)C1-H10 325, 326 1.972289603 - -0.520273354
5 BD(1)C2-C3 327, 328 1.990772919 - -0.648980230
6 BD(1)C2-O7 329, 330 1.996860692 - -1.093717074
7 BD(2)C2-O7 331, 332 1.982396673 - -0.384270556
8 BD(1)C3-H4 333, 334 1.989333600 - -0.517035940
9 BD(1)C3-H5 335, 336 1.972289603 - -0.520273354
10 BD(1)C3-H6 337, 338 1.972289603 - -0.520273354
11 CR(1)C1 339 1.999264342 - -10.039124861
12 CR(1)C2 340 1.999448062 - -10.145680003
13 CR(1)C3 341 1.999264342 - -10.039124861
14 CR(1)O7 342 1.999741714 - -18.847142173
15 LP(1)O7 343 1.977458370 - -0.690770540
16 LP(2)O7 344 1.892736201 - -0.269441122
17 RY*(1)C1 345 0.002350907 - 0.789577640
18 RY*(2)C1 346 0.001451523 - 0.743319355
19 RY*(3)C1 347 0.000408194 - 0.965033559
20 RY*(4)C1 348 0.000281361 - 1.289138427
21 RY*(5)C1 349 0.000166626 - 1.121436719
22 RY*(6)C1 350 0.000140544 - 0.966643508
23 RY*(7)C1 351 0.000059419 - 2.694296360
24 RY*(8)C1 352 0.000015413 - 0.835633870
25 RY*(9)C1 353 0.000019379 - 1.108507849
26 RY*(10)C1 354 0.000000000 - 0.391973070
27 RY*(11)C1 355 0.000007849 - 0.573376377
28 RY*(12)C1 356 0.000000176 - 3.014567473
29 RY*(13)C1 357 -0.000000000 - 2.998425931
30 RY*(14)C1 358 -0.000000000 - 2.344431841
31 RY*(15)C1 359 -0.000000000 - 1.494980089
32 RY*(16)C1 360 -0.000000000 - 2.960990224
33 RY*(17)C1 361 0.000000006 - 22.974488712
34 RY*(18)C1 362 0.000000030 - 3.393243070
35 RY*(19)C1 363 0.000000212 - 1.603783661
36 RY*(20)C1 364 0.000000179 - 3.378080824
37 RY*(21)C1 365 0.000000059 - 0.763815526
38 RY*(22)C1 366 0.000000110 - 3.205748340
39 RY*(1)C2 367 0.016163684 - 0.855330060
40 RY*(2)C2 368 0.004564640 - 1.651992363
41 RY*(3)C2 369 0.001525319 - 2.154979640
42 RY*(4)C2 370 0.001478162 - 1.386643090
43 RY*(5)C2 371 0.000857515 - 2.000959898
44 RY*(6)C2 372 0.000314523 - 2.187983275
45 RY*(7)C2 373 0.000238702 - 1.995576778
46 RY*(8)C2 374 0.000228405 - 2.496720090
47 RY*(9)C2 375 0.000095696 - 3.537598438
48 RY*(10)C2 376 0.000025190 - 2.420484417
49 RY*(11)C2 377 0.000010584 - 1.479828372
50 RY*(12)C2 378 0.000000049 - 2.801709037
51 RY*(13)C2 379 0.000000000 - 2.576313951
52 RY*(14)C2 380 -0.000000000 - 2.734107635
53 RY*(15)C2 381 -0.000000000 - 1.830859053
54 RY*(16)C2 382 0.000000000 - 2.634789303
55 RY*(17)C2 383 0.000000002 - 17.094944342
56 RY*(18)C2 384 0.000001854 - 3.096690160
57 RY*(19)C2 385 0.000000027 - 2.682152720
58 RY*(20)C2 386 0.000000127 - 2.773586665
59 RY*(21)C2 387 -0.000000000 - 0.440088850
60 RY*(22)C2 388 0.000000371 - 2.761170269
61 RY*(1)C3 389 0.002350907 - 0.789577640
62 RY*(2)C3 390 0.001451523 - 0.743319355
63 RY*(3)C3 391 0.000408194 - 0.965033559
64 RY*(4)C3 392 0.000281361 - 1.289138427
65 RY*(5)C3 393 0.000166626 - 1.121436719
66 RY*(6)C3 394 0.000140544 - 0.966643504
67 RY*(7)C3 395 0.000059419 - 2.694296364
68 RY*(8)C3 396 0.000015413 - 0.835633868
69 RY*(9)C3 397 0.000019379 - 1.108507850
70 RY*(10)C3 398 -0.000000000 - 0.391973070
71 RY*(11)C3 399 0.000007849 - 0.573376378
72 RY*(12)C3 400 0.000000176 - 3.014567473
73 RY*(13)C3 401 -0.000000000 - 2.998425931
74 RY*(14)C3 402 -0.000000000 - 2.344431841
75 RY*(15)C3 403 -0.000000000 - 1.494980089
76 RY*(16)C3 404 0.000000000 - 2.960990224
77 RY*(17)C3 405 0.000000006 - 22.974488712
78 RY*(18)C3 406 0.000000030 - 3.393243071
79 RY*(19)C3 407 0.000000212 - 1.603783660
80 RY*(20)C3 408 0.000000179 - 3.378080824
81 RY*(21)C3 409 0.000000059 - 0.763815527
82 RY*(22)C3 410 0.000000110 - 3.205748340
83 RY*(1)H4 411 0.001313350 - 0.937393199
84 RY*(2)H4 412 0.000113362 - 2.109714532
85 RY*(3)H4 413 0.000119758 - 1.893897666
86 RY*(4)H4 414 0.000081774 - 2.322680269
87 RY*(5)H4 415 0.000028211 - 2.201292849
88 RY*(1)H5 416 0.000766761 - 0.728588805
89 RY*(2)H5 417 0.000122926 - 1.917438482
90 RY*(3)H5 418 0.000107423 - 1.936454338
91 RY*(4)H5 419 0.000062825 - 2.230519373
92 RY*(5)H5 420 0.000028099 - 2.596474715
93 RY*(1)H6 421 0.000766761 - 0.728588805
94 RY*(2)H6 422 0.000122926 - 1.917438482
95 RY*(3)H6 423 0.000107423 - 1.936454338
96 RY*(4)H6 424 0.000062825 - 2.230519372
97 RY*(5)H6 425 0.000028099 - 2.596474716
98 RY*(1)O7 426 0.005899238 - 0.712558364
99 RY*(2)O7 427 0.000628165 - 0.608210080
100 RY*(3)O7 428 0.000494317 - 0.839443923
101 RY*(4)O7 429 0.000174387 - 2.163900691
102 RY*(5)O7 430 0.000141195 - 1.616478764
103 RY*(6)O7 431 0.000058847 - 2.859765445
104 RY*(7)O7 432 0.000038453 - 1.694842123
105 RY*(8)O7 433 0.000024632 - 1.581255747
106 RY*(9)O7 434 0.000000255 - 5.101437384
107 RY*(10)O7 435 0.000000116 - 1.299043170
108 RY*(11)O7 436 0.000003234 - 1.621247892
109 RY*(12)O7 437 0.000000408 - 4.154707837
110 RY*(13)O7 438 0.000000000 - 1.001530164
111 RY*(14)O7 439 -0.000000000 - 6.541387815
112 RY*(15)O7 440 0.000000000 - 1.584934495
113 RY*(16)O7 441 0.000000000 - 6.745919616
114 RY*(17)O7 442 -0.000000000 - 5.001884547
115 RY*(18)O7 443 0.000000428 - 6.623504523
116 RY*(19)O7 444 0.000000016 - 49.542498304
117 RY*(20)O7 445 0.000000137 - 6.741606068
118 RY*(21)O7 446 0.000009945 - 1.082153232
119 RY*(22)O7 447 0.000000041 - 6.912655106
120 RY*(1)H8 448 0.001313350 - 0.937393199
121 RY*(2)H8 449 0.000113362 - 2.109714532
122 RY*(3)H8 450 0.000119758 - 1.893897666
123 RY*(4)H8 451 0.000081774 - 2.322680269
124 RY*(5)H8 452 0.000028211 - 2.201292849
125 RY*(1)H9 453 0.000766761 - 0.728588805
126 RY*(2)H9 454 0.000122926 - 1.917438482
127 RY*(3)H9 455 0.000107423 - 1.936454338
128 RY*(4)H9 456 0.000062825 - 2.230519372
129 RY*(5)H9 457 0.000028099 - 2.596474716
130 RY*(1)H10 458 0.000766761 - 0.728588805
131 RY*(2)H10 459 0.000122926 - 1.917438482
132 RY*(3)H10 460 0.000107423 - 1.936454338
133 RY*(4)H10 461 0.000062825 - 2.230519372
134 RY*(5)H10 462 0.000028099 - 2.596474716
135 BD*(1)C1-C2 0.058295462 - 0.377778681
136 BD*(1)C1-H8 0.004391375 - 0.396737871
137 BD*(1)C1-H9 0.005641205 - 0.374701839
138 BD*(1)C1-H10 0.005641205 - 0.374701839
139 BD*(1)C2-C3 0.058295462 - 0.377778681
140 BD*(1)C2-O7 0.015490162 - 0.623551564
141 BD*(2)C2-O7 0.089581810 - 0.012562249
142 BD*(1)C3-H4 0.004391375 - 0.396737871
143 BD*(1)C3-H5 0.005641205 - 0.374701839
144 BD*(1)C3-H6 0.005641205 - 0.374701839

Quote

ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN