WebMO Job Summary

122497: C3H8O isopropanol, 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 C3H8O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -194.428777645 Hartree
Dipole Moment 1.7027 Debye
Server class (123281)
CPU time 32 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.6410315 0.28823378539
b 8.0300765 0.26785452021
c 4.7499790 0.15844224473

Partial Charges

Atom Symbol Charge
1 C -0.353901  
2 C 0.149332  
3 C -0.412081  
4 H 0.104259  
5 H 0.116847  
6 H 0.127396  
7 O -0.417100  
8 H 0.251268  
9 H 0.074436  
10 H 0.125402  
11 H 0.121781  
12 H 0.112360  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.12149
2 - 2 - -10.22397
3 - 2 - -10.16389
4 - 2 - -10.15748
5 - 2 - -1.02196
6 - 2 - -0.77704
7 - 2 - -0.69578
8 - 2 - -0.59197
9 - 2 - -0.51755
10 - 2 - -0.45896
11 - 2 - -0.44016
12 - 2 - -0.39662
13 - 2 - -0.38651
14 - 2 - -0.37336
15 - 2 - -0.36133
16 - 2 - -0.3309
17 - 2 - -0.27875
18 - 0 - -0.00233
19 - 0 - 0.02532
20 - 0 - 0.0295
21 - 0 - 0.03631
22 - 0 - 0.0598
23 - 0 - 0.06568
24 - 0 - 0.07073
25 - 0 - 0.07543
26 - 0 - 0.0861
27 - 0 - 0.10722
28 - 0 - 0.10875
29 - 0 - 0.12958
30 - 0 - 0.15405
31 - 0 - 0.16543
32 - 0 - 0.17714
33 - 0 - 0.18959
34 - 0 - 0.19342
35 - 0 - 0.20708
36 - 0 - 0.21031
37 - 0 - 0.22899
38 - 0 - 0.23771
39 - 0 - 0.24779
40 - 0 - 0.26547
41 - 0 - 0.27273
42 - 0 - 0.29546
43 - 0 - 0.31023
44 - 0 - 0.34446
45 - 0 - 0.38619
46 - 0 - 0.40367
47 - 0 - 0.44242
48 - 0 - 0.45667
49 - 0 - 0.47653
50 - 0 - 0.48517
51 - 0 - 0.51174
52 - 0 - 0.53127
53 - 0 - 0.56288
54 - 0 - 0.58227
55 - 0 - 0.5866
56 - 0 - 0.60001
57 - 0 - 0.60662
58 - 0 - 0.62689
59 - 0 - 0.64601
60 - 0 - 0.68025
61 - 0 - 0.70588
62 - 0 - 0.722
63 - 0 - 0.73317
64 - 0 - 0.78663
65 - 0 - 0.85339
66 - 0 - 0.90272
67 - 0 - 0.91925
68 - 0 - 0.93278
69 - 0 - 0.99642
70 - 0 - 1.0262
71 - 0 - 1.04349
72 - 0 - 1.08526
73 - 0 - 1.09277
74 - 0 - 1.1107
75 - 0 - 1.1484
76 - 0 - 1.20802
77 - 0 - 1.21627
78 - 0 - 1.25157
79 - 0 - 1.28173
80 - 0 - 1.30683
81 - 0 - 1.31798
82 - 0 - 1.38882
83 - 0 - 1.42805
84 - 0 - 1.4566
85 - 0 - 1.46801
86 - 0 - 1.52775
87 - 0 - 1.60953
88 - 0 - 1.67727
89 - 0 - 1.70585
90 - 0 - 1.74833
91 - 0 - 1.79645
92 - 0 - 1.80956
93 - 0 - 1.89087
94 - 0 - 1.93208
95 - 0 - 1.95721
96 - 0 - 2.03169
97 - 0 - 2.09498
98 - 0 - 2.15142
99 - 0 - 2.16088
100 - 0 - 2.18798
101 - 0 - 2.21367
102 - 0 - 2.23756
103 - 0 - 2.28228
104 - 0 - 2.31594
105 - 0 - 2.35293
106 - 0 - 2.36591
107 - 0 - 2.38231
108 - 0 - 2.40008
109 - 0 - 2.44547
110 - 0 - 2.4538
111 - 0 - 2.49351
112 - 0 - 2.61045
113 - 0 - 2.62582
114 - 0 - 2.6737
115 - 0 - 2.68892
116 - 0 - 2.70235
117 - 0 - 2.76241
118 - 0 - 2.81653
119 - 0 - 2.85172
120 - 0 - 2.95227
121 - 0 - 3.04256
122 - 0 - 3.21336
123 - 0 - 3.22883
124 - 0 - 3.28116
125 - 0 - 3.30477
126 - 0 - 3.32284
127 - 0 - 3.40661
128 - 0 - 3.42953
129 - 0 - 3.44656
130 - 0 - 3.48252
131 - 0 - 3.52863
132 - 0 - 3.56431
133 - 0 - 3.58825
134 - 0 - 3.61335
135 - 0 - 3.62042
136 - 0 - 3.69124
137 - 0 - 3.69824
138 - 0 - 4.00465
139 - 0 - 4.20848
140 - 0 - 4.22243
141 - 0 - 4.25697
142 - 0 - 4.26515
143 - 0 - 4.38114
144 - 0 - 4.5392
145 - 0 - 5.07023
146 - 0 - 5.40613
147 - 0 - 5.79155
148 - 0 - 6.88976
149 - 0 - 7.01616
150 - 0 - 7.04933
151 - 0 - 7.18103
152 - 0 - 7.33802
153 - 0 - 23.84985
154 - 0 - 23.99541
155 - 0 - 24.02014
156 - 0 - 49.96887
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.58465  
2 C 0.11488  
3 C -0.59573  
4 H 0.19289  
5 H 0.20281  
6 H 0.20223  
7 O -0.75146  
8 H 0.45729  
9 H 0.15251  
10 H 0.20933  
11 H 0.20112  
12 H 0.19879  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999322412 - -10.014642579
2 C1 Val(2S) 1.089863383 - -0.246667879
3 C1 Ryd(4S) 0.001244090 - 0.808673331
4 C1 Ryd(3S) 0.000481851 - 0.624659189
5 C1 Ryd(5S) 0.000001410 - 23.363194947
6 C1 Val(2p) 1.103799701 - -0.088960610
7 C1 Ryd(4p) 0.001992701 - 0.552494757
8 C1 Ryd(3p) 0.000436869 - 0.256705805
9 C1 Ryd(5p) 0.000069286 - 3.183745508
10 C1 Val(2p) 1.181227381 - -0.085591976
11 C1 Ryd(4p) 0.002923988 - 0.593095317
12 C1 Ryd(3p) 0.000210571 - 0.215198108
13 C1 Ryd(5p) 0.000023355 - 3.242985373
14 C1 Val(2p) 1.196419312 - -0.088011903
15 C1 Ryd(4p) 0.001036072 - 0.544651876
16 C1 Ryd(3p) 0.000192672 - 0.242128853
17 C1 Ryd(5p) 0.000029930 - 3.189122335
18 C1 Ryd(3d) 0.001016161 - 1.757218059
19 C1 Ryd(4d) 0.000102617 - 3.035529311
20 C1 Ryd(3d) 0.000535808 - 1.635167951
21 C1 Ryd(4d) 0.000066938 - 2.864537598
22 C1 Ryd(3d) 0.000856424 - 1.620842099
23 C1 Ryd(4d) 0.000060805 - 2.869475301
24 C1 Ryd(3d) 0.001020166 - 1.737572231
25 C1 Ryd(4d) 0.000109977 - 3.019561094
26 C1 Ryd(3d) 0.001565412 - 1.815375795
27 C1 Ryd(4d) 0.000042491 - 3.119262460
28 C2 Cor(1S) 1.999239898 - -10.099190908
29 C2 Val(2S) 0.953487544 - -0.228559159
30 C2 Ryd(3S) 0.003741513 - 0.778714736
31 C2 Ryd(4S) 0.000395609 - 1.021175753
32 C2 Ryd(5S) 0.000007867 - 22.994486224
33 C2 Val(2p) 1.046555315 - -0.092014491
34 C2 Ryd(4p) 0.001893363 - 0.766176911
35 C2 Ryd(3p) 0.000545513 - 0.418517596
36 C2 Ryd(5p) 0.000157257 - 2.813297190
37 C2 Val(2p) 0.770501198 - -0.071921313
38 C2 Ryd(4p) 0.003772763 - 0.702668657
39 C2 Ryd(3p) 0.000636532 - 0.388606970
40 C2 Ryd(5p) 0.000179940 - 2.919520072
41 C2 Val(2p) 1.092599379 - -0.087793578
42 C2 Ryd(4p) 0.002653793 - 0.788239803
43 C2 Ryd(3p) 0.000251919 - 0.338970715
44 C2 Ryd(5p) 0.000242523 - 2.947662837
45 C2 Ryd(3d) 0.001393228 - 1.885853445
46 C2 Ryd(4d) 0.000206464 - 3.036437219
47 C2 Ryd(3d) 0.000518714 - 1.820129916
48 C2 Ryd(4d) 0.000217786 - 2.868684455
49 C2 Ryd(3d) 0.001652574 - 1.850657646
50 C2 Ryd(4d) 0.000461185 - 2.872495334
51 C2 Ryd(3d) 0.001152181 - 1.890570874
52 C2 Ryd(4d) 0.000417907 - 3.036851065
53 C2 Ryd(3d) 0.002163635 - 1.919399261
54 C2 Ryd(4d) 0.000071964 - 3.067622219
55 C3 Cor(1S) 1.999329571 - -10.021592305
56 C3 Val(2S) 1.094528064 - -0.255747637
57 C3 Ryd(3S) 0.001555914 - 0.563430640
58 C3 Ryd(4S) 0.000309621 - 0.835806875
59 C3 Ryd(5S) 0.000001511 - 23.353006567
60 C3 Val(2p) 1.123549944 - -0.094448959
61 C3 Ryd(4p) 0.001925208 - 0.548940590
62 C3 Ryd(3p) 0.000394457 - 0.271383523
63 C3 Ryd(5p) 0.000059509 - 3.196613979
64 C3 Val(2p) 1.167114244 - -0.095611228
65 C3 Ryd(4p) 0.002444798 - 0.528193091
66 C3 Ryd(3p) 0.000153148 - 0.225388623
67 C3 Ryd(5p) 0.000044711 - 3.216755805
68 C3 Val(2p) 1.198148646 - -0.094576912
69 C3 Ryd(4p) 0.000582159 - 0.525847144
70 C3 Ryd(3p) 0.000234816 - 0.249914751
71 C3 Ryd(5p) 0.000035973 - 3.184575872
72 C3 Ryd(3d) 0.001050119 - 1.769690558
73 C3 Ryd(4d) 0.000102626 - 3.024409315
74 C3 Ryd(3d) 0.000544116 - 1.621505730
75 C3 Ryd(4d) 0.000052578 - 2.849286349
76 C3 Ryd(3d) 0.000864708 - 1.626248710
77 C3 Ryd(4d) 0.000069652 - 2.858797373
78 C3 Ryd(3d) 0.000870031 - 1.721114739
79 C3 Ryd(4d) 0.000130179 - 2.994326727
80 C3 Ryd(3d) 0.001591451 - 1.813478215
81 C3 Ryd(4d) 0.000043161 - 3.092042740
82 H4 Val(1S) 0.805657078 - 0.023958032
83 H4 Ryd(2S) 0.000850436 - 0.714796402
84 H4 Ryd(3S) 0.000097009 - 2.036580682
85 H4 Ryd(2p) 0.000267284 - 2.642466880
86 H4 Ryd(2p) 0.000123199 - 2.141016910
87 H4 Ryd(2p) 0.000118234 - 2.028287104
88 H5 Val(1S) 0.795804975 - 0.028726925
89 H5 Ryd(2S) 0.000801599 - 0.790551544
90 H5 Ryd(3S) 0.000094047 - 1.982219320
91 H5 Ryd(2p) 0.000125385 - 2.046012882
92 H5 Ryd(2p) 0.000237455 - 2.718259260
93 H5 Ryd(2p) 0.000131127 - 2.078476951
94 H6 Val(1S) 0.795734215 - 0.035063824
95 H6 Ryd(2S) 0.001439521 - 0.807104882
96 H6 Ryd(3S) 0.000088113 - 1.977528272
97 H6 Ryd(2p) 0.000121657 - 2.042673747
98 H6 Ryd(2p) 0.000109343 - 1.989820504
99 H6 Ryd(2p) 0.000275385 - 2.804610666
100 O7 Cor(1S) 1.999781015 - -18.913082787
101 O7 Val(2S) 1.684746524 - -0.897430183
102 O7 Ryd(3S) 0.000604955 - 1.256506289
103 O7 Ryd(4S) 0.000207586 - 1.826922827
104 O7 Ryd(5S) 0.000000145 - 49.453938853
105 O7 Val(2p) 1.667227085 - -0.283287224
106 O7 Ryd(3p) 0.002621404 - 0.742462027
107 O7 Ryd(4p) 0.000108725 - 0.987753721
108 O7 Ryd(5p) 0.000021175 - 5.245239953
109 O7 Val(2p) 1.512704906 - -0.286963983
110 O7 Ryd(3p) 0.002562273 - 0.548877972
111 O7 Ryd(4p) 0.000363352 - 0.847653953
112 O7 Ryd(5p) 0.000013661 - 5.193471164
113 O7 Val(2p) 1.872285408 - -0.296922224
114 O7 Ryd(3p) 0.002497921 - 0.575975896
115 O7 Ryd(4p) 0.000160088 - 0.914494610
116 O7 Ryd(5p) 0.000024106 - 4.985413672
117 O7 Ryd(3d) 0.001060510 - 2.321401861
118 O7 Ryd(4d) 0.000036911 - 7.039139923
119 O7 Ryd(3d) 0.001229951 - 2.060791741
120 O7 Ryd(4d) 0.000020106 - 6.829814415
121 O7 Ryd(3d) 0.000838164 - 2.223162626
122 O7 Ryd(4d) 0.000028103 - 7.003491661
123 O7 Ryd(3d) 0.000993869 - 2.325685329
124 O7 Ryd(4d) 0.000045939 - 7.093065609
125 O7 Ryd(3d) 0.001262200 - 2.105703964
126 O7 Ryd(4d) 0.000015876 - 6.873227365
127 H8 Val(1S) 0.538614502 - 0.118334268
128 H8 Ryd(2S) 0.000706572 - 0.574369977
129 H8 Ryd(3S) 0.000424040 - 2.138665556
130 H8 Ryd(2p) 0.000840247 - 2.444148760
131 H8 Ryd(2p) 0.000811480 - 2.023428125
132 H8 Ryd(2p) 0.001314678 - 1.776304581
133 H9 Val(1S) 0.844874379 - 0.011267355
134 H9 Ryd(2S) 0.001859301 - 0.665476211
135 H9 Ryd(3S) 0.000094053 - 2.234266133
136 H9 Ryd(2p) 0.000170015 - 2.164884795
137 H9 Ryd(2p) 0.000082203 - 2.161941234
138 H9 Ryd(2p) 0.000407444 - 2.891703413
139 H10 Val(1S) 0.789505082 - 0.045698255
140 H10 Ryd(2S) 0.000604125 - 0.819383727
141 H10 Ryd(3S) 0.000097797 - 1.960774694
142 H10 Ryd(2p) 0.000213315 - 2.552325272
143 H10 Ryd(2p) 0.000140621 - 2.270121874
144 H10 Ryd(2p) 0.000113795 - 2.052180967
145 H11 Val(1S) 0.797013514 - 0.039668774
146 H11 Ryd(2S) 0.001258876 - 0.837479652
147 H11 Ryd(3S) 0.000101063 - 1.966080352
148 H11 Ryd(2p) 0.000123824 - 2.062553949
149 H11 Ryd(2p) 0.000112637 - 1.990124785
150 H11 Ryd(2p) 0.000269214 - 2.813824787
151 H12 Val(1S) 0.800148018 - 0.032246600
152 H12 Ryd(2S) 0.000483146 - 0.803051638
153 H12 Ryd(3S) 0.000110075 - 1.986279142
154 H12 Ryd(2p) 0.000127692 - 2.077820656
155 H12 Ryd(2p) 0.000224692 - 2.702177337
156 H12 Ryd(2p) 0.000115320 - 2.084914722

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(29.05%)p2.44(70.83%)d0.00(0.11%) 0.984675279 - -0.103352371
2 BD(1)C2(C1) 2s(28.82%)p2.47(71.10%)d0.00(0.09%) 1.017165545 - -0.120200273
3 BD(1)C1(H10) 1s(23.78%)p3.20(76.13%)d0.00(0.09%) 1.204150119 - -0.129555468
4 BD(1)H10(C1) 10s(99.98%)p0.00(0.02%) 0.789698475 - 0.046966505
5 BD(1)C1(H11) 1s(23.79%)p3.20(76.11%)d0.00(0.09%) 1.200707743 - -0.132707929
6 BD(1)H11(C1) 11s(99.97%)p0.00(0.03%) 0.797221319 - 0.041884208
7 BD(1)C1(H12) 1s(23.38%)p3.27(76.52%)d0.00(0.10%) 1.188376478 - -0.128994735
8 BD(1)H12(C1) 12s(99.97%)p0.00(0.03%) 0.800356749 - 0.033344825
9 BD(1)C2(C3) 2s(29.05%)p2.44(70.86%)d0.00(0.08%) 1.009919724 - -0.122600522
10 BD(1)C3(C2) 3s(29.31%)p2.41(70.58%)d0.00(0.11%) 1.003183065 - -0.113003404
11 BD(1)C2(O7) 2s(20.33%)p3.91(79.48%)d0.01(0.19%) 0.676411909 - -0.083759013
12 BD(1)O7(C2) 7s(30.28%)p2.30(69.62%)d0.00(0.10%) 1.347909751 - -0.444889334
13 BD(1)C2(H9) 2s(22.02%)p3.53(77.84%)d0.01(0.13%) 1.168258902 - -0.132446783
14 BD(1)H9(C2) 9s(99.96%)p0.00(0.04%) 0.845212986 - 0.014600388
15 BD(1)C3(H4) 3s(23.31%)p3.29(76.60%)d0.00(0.10%) 1.189089539 - -0.136858075
16 BD(1)H4(C3) 4s(99.97%)p0.00(0.03%) 0.805865999 - 0.025234084
17 BD(1)C3(H5) 3s(23.52%)p3.25(76.39%)d0.00(0.10%) 1.195090104 - -0.137268728
18 BD(1)H5(C3) 5s(99.97%)p0.00(0.03%) 0.796014725 - 0.030284264
19 BD(1)C3(H6) 3s(23.86%)p3.19(76.04%)d0.00(0.09%) 1.202556667 - -0.139375939
20 BD(1)H6(C3) 6s(99.97%)p0.00(0.03%) 0.795949000 - 0.037353570
21 BD(1)O7(H8) 7s(20.44%)p3.89(79.47%)d0.00(0.09%) 1.455866072 - -0.404500865
22 BD(1)H8(O7) 8s(99.88%)p0.00(0.12%) 0.539222587 - 0.126313331
23 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999319837 - -10.014487190
24 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999239766 - -10.099072248
25 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999327600 - -10.021511921
26 CR(1)O7 s(100.00%)p0.00(0.00%) 1.999780471 - -18.913356243
27 LP(1)O7 s(49.24%)p1.03(50.72%)d0.00(0.04%) 1.982910826 - -0.611909589
28 LP(2)O7 s(0.02%)p99.99(99.90%)d3.77(0.08%) 1.960083911 - -0.298273751
29 RY*(1)C1 s(13.91%)p5.99(83.30%)d0.20(2.78%) 0.003151176 - 0.758944574
30 RY*(2)C1 s(15.21%)p5.16(78.55%)d0.41(6.24%) 0.002472634 - 0.782770304
31 RY*(3)C1 s(67.02%)p0.31(20.85%)d0.18(12.13%) 0.000692383 - 0.787924659
32 RY*(4)C1 s(8.06%)p7.57(60.98%)d3.84(30.96%) 0.000449841 - 0.780584653
33 RY*(5)C1 s(0.29%)p99.99(30.15%)d99.99(69.57%) 0.000233460 - 1.322494518
34 RY*(6)C1 s(7.78%)p7.49(58.31%)d4.36(33.90%) 0.000204975 - 1.324231909
35 RY*(7)C1 s(0.55%)p58.28(31.86%)d99.99(67.60%) 0.000127338 - 0.933803412
36 RY*(8)C1 s(10.85%)p5.70(61.89%)d2.51(27.26%) 0.000046337 - 1.247995749
37 RY*(9)C1 s(0.30%)p99.99(97.97%)d5.69(1.73%) 0.000000219 - 3.168497487
38 RY*(10)C1 s(40.19%)p0.48(19.44%)d1.00(40.36%) 0.000006226 - 1.021160779
39 RY*(11)C1 s(9.52%)p7.58(72.21%)d1.92(18.26%) 0.000002767 - 0.582494671
40 RY*(12)C1 s(0.07%)p99.99(98.85%)d16.32(1.09%) 0.000000033 - 3.168994064
41 RY*(13)C1 s(16.24%)p4.18(67.85%)d0.98(15.91%) 0.000007707 - 0.541382232
42 RY*(14)C1 s(0.04%)p99.99(5.31%)d99.99(94.65%) 0.000001333 - 3.388770507
43 RY*(15)C1 s(3.48%)p15.95(55.47%)d11.80(41.05%) 0.000006416 - 1.940367304
44 RY*(16)C1 s(1.10%)p2.12(2.33%)d88.12(96.58%) 0.000001804 - 3.102876444
45 RY*(17)C1 s(99.28%)p0.01(0.53%)d0.00(0.19%) 0.000000054 - 23.214700209
46 RY*(18)C1 s(0.12%)p49.45(5.70%)d99.99(94.18%) 0.000001962 - 3.175904643
47 RY*(19)C1 s(0.38%)p98.58(37.48%)d99.99(62.14%) 0.000004364 - 1.258243902
48 RY*(20)C1 s(3.48%)p1.88(6.53%)d25.90(90.00%) 0.000008076 - 3.042044373
49 RY*(21)C1 s(1.06%)p3.43(3.64%)d89.92(95.31%) 0.000002092 - 1.834717723
50 RY*(22)C1 s(1.08%)p1.11(1.20%)d90.74(97.72%) 0.000001130 - 2.897515928
51 RY*(1)C2 s(7.84%)p10.18(79.78%)d1.58(12.39%) 0.004443632 - 0.908336006
52 RY*(2)C2 s(24.43%)p1.20(29.39%)d1.89(46.18%) 0.003287951 - 1.059366642
53 RY*(3)C2 s(0.54%)p99.99(69.21%)d55.76(30.25%) 0.002127474 - 0.988361420
54 RY*(4)C2 s(0.32%)p99.99(42.65%)d99.99(57.04%) 0.001395935 - 1.366029349
55 RY*(5)C2 s(2.73%)p29.63(80.94%)d5.98(16.33%) 0.001020646 - 1.602776540
56 RY*(6)C2 s(16.64%)p2.13(35.37%)d2.88(47.99%) 0.000816828 - 1.998592305
57 RY*(7)C2 s(42.96%)p0.57(24.56%)d0.76(32.48%) 0.000427412 - 2.211898497
58 RY*(8)C2 s(0.30%)p49.44(14.75%)d99.99(84.96%) 0.000244770 - 2.946218873
59 RY*(9)C2 s(64.73%)p0.29(18.61%)d0.26(16.66%) 0.000147874 - 1.341144769
60 RY*(10)C2 s(1.68%)p27.22(45.84%)d31.15(52.47%) 0.000138635 - 1.728388984
61 RY*(11)C2 s(7.37%)p2.45(18.04%)d10.13(74.59%) 0.000031155 - 2.442459214
62 RY*(12)C2 s(1.10%)p27.87(30.66%)d62.04(68.24%) 0.000036212 - 1.963773077
63 RY*(13)C2 s(99.47%)p0.00(0.29%)d0.00(0.24%) 0.000000000 - 22.787154771
64 RY*(14)C2 s(0.20%)p24.53(4.79%)d99.99(95.02%) 0.000000063 - 2.753638084
65 RY*(15)C2 s(1.35%)p36.32(49.01%)d36.79(49.64%) 0.000000089 - 1.007622075
66 RY*(16)C2 s(4.15%)p15.86(65.84%)d7.23(30.01%) 0.000000931 - 2.102856596
67 RY*(17)C2 s(0.01%)p1.00(83.28%)d0.20(16.71%) 0.000000002 - 1.523670950
68 RY*(18)C2 s(6.42%)p1.47(9.43%)d13.10(84.15%) 0.000000457 - 2.730379381
69 RY*(19)C2 s(3.80%)p4.95(18.80%)d20.36(77.40%) 0.000000380 - 1.802482211
70 RY*(20)C2 s(0.61%)p99.99(94.77%)d7.54(4.62%) 0.000001241 - 0.538196874
71 RY*(21)C2 s(13.11%)p6.36(83.44%)d0.26(3.45%) 0.000000002 - 2.419095698
72 RY*(22)C2 s(0.02%)p73.20(1.29%)d99.99(98.69%) 0.000000027 - 2.882895971
73 RY*(1)C3 s(23.67%)p2.99(70.78%)d0.23(5.55%) 0.002615051 - 0.624977399
74 RY*(2)C3 s(20.32%)p3.59(73.01%)d0.33(6.67%) 0.002381357 - 0.790438935
75 RY*(3)C3 s(49.27%)p0.53(26.07%)d0.50(24.66%) 0.000455180 - 1.115643387
76 RY*(4)C3 s(8.02%)p3.77(30.24%)d7.69(61.74%) 0.000323931 - 0.966422594
77 RY*(5)C3 s(1.52%)p42.61(64.83%)d22.12(33.65%) 0.000301605 - 0.660817572
78 RY*(6)C3 s(8.33%)p7.45(62.05%)d3.56(29.62%) 0.000206942 - 1.633327646
79 RY*(7)C3 s(19.60%)p0.71(13.93%)d3.39(66.47%) 0.000109931 - 1.161766025
80 RY*(8)C3 s(2.05%)p28.75(58.84%)d19.11(39.12%) 0.000038833 - 0.859593310
81 RY*(9)C3 s(11.62%)p4.50(52.32%)d3.10(36.06%) 0.000040275 - 1.184625338
82 RY*(10)C3 s(3.39%)p26.93(91.26%)d1.58(5.35%) 0.000002151 - 2.329109646
83 RY*(11)C3 s(2.07%)p42.68(88.20%)d4.71(9.74%) 0.000001291 - 0.675045624
84 RY*(12)C3 s(1.71%)p55.30(94.45%)d2.25(3.84%) 0.000000280 - 2.904525402
85 RY*(13)C3 s(16.61%)p3.70(61.39%)d1.32(22.00%) 0.000002061 - 2.012192332
86 RY*(14)C3 s(1.28%)p4.82(6.17%)d72.26(92.55%) 0.000001166 - 3.262927083
87 RY*(15)C3 s(2.14%)p17.68(37.78%)d28.11(60.08%) 0.000000535 - 1.276964893
88 RY*(16)C3 s(0.21%)p27.82(5.87%)d99.99(93.92%) 0.000000514 - 3.152405416
89 RY*(17)C3 s(11.16%)p2.27(25.34%)d5.69(63.50%) 0.000000892 - 1.419729725
90 RY*(18)C3 s(1.36%)p2.03(2.76%)d70.61(95.88%) 0.000000223 - 2.861402690
91 RY*(19)C3 s(99.40%)p0.00(0.45%)d0.00(0.14%) 0.000000021 - 23.239017160
92 RY*(20)C3 s(8.74%)p1.54(13.46%)d8.91(77.80%) 0.000001131 - 2.952255154
93 RY*(21)C3 s(5.08%)p3.07(15.60%)d15.63(79.33%) 0.000000081 - 1.930353205
94 RY*(22)C3 s(2.47%)p2.26(5.58%)d37.20(91.95%) 0.000000491 - 3.043258407
95 RY*(1)H4 s(97.45%)p0.03(2.55%) 0.000871520 - 0.802714457
96 RY*(2)H4 s(30.92%)p2.23(69.08%) 0.000158437 - 2.011599337
97 RY*(3)H4 s(4.16%)p23.01(95.84%) 0.000113652 - 1.977231125
98 RY*(4)H4 s(56.65%)p0.77(43.35%) 0.000072599 - 2.330424931
99 RY*(5)H4 s(10.83%)p8.23(89.17%) 0.000031033 - 2.439902079
100 RY*(1)H5 s(97.67%)p0.02(2.33%) 0.000820006 - 0.854206370
101 RY*(2)H5 s(37.82%)p1.64(62.18%) 0.000146792 - 1.995407587
102 RY*(3)H5 s(2.12%)p46.21(97.88%) 0.000118928 - 1.984671877
103 RY*(4)H5 s(59.33%)p0.69(40.67%) 0.000061163 - 2.103597298
104 RY*(5)H5 s(3.09%)p31.32(96.91%) 0.000032974 - 2.676079487
105 RY*(1)H6 s(99.22%)p0.01(0.78%) 0.001454477 - 0.825982315
106 RY*(2)H6 s(33.74%)p1.96(66.26%) 0.000144533 - 1.960286713
107 RY*(3)H6 s(0.51%)p99.99(99.49%) 0.000105459 - 1.961059355
108 RY*(4)H6 s(39.58%)p1.53(60.42%) 0.000068591 - 2.569170264
109 RY*(5)H6 s(26.98%)p2.71(73.02%) 0.000046173 - 2.302949676
110 RY*(1)O7 s(1.46%)p63.69(92.80%)d3.94(5.74%) 0.002516067 - 0.756052273
111 RY*(2)O7 s(2.52%)p34.12(85.95%)d4.58(11.53%) 0.001945948 - 0.940715303
112 RY*(3)O7 s(20.05%)p3.65(73.16%)d0.34(6.79%) 0.000239013 - 0.638049732
113 RY*(4)O7 s(47.63%)p0.12(5.87%)d0.98(46.51%) 0.000047034 - 1.495772184
114 RY*(5)O7 s(17.77%)p3.41(60.63%)d1.22(21.60%) 0.000056481 - 1.584280659
115 RY*(6)O7 s(12.69%)p3.88(49.19%)d3.00(38.12%) 0.000029758 - 2.010877997
116 RY*(7)O7 s(3.36%)p6.15(20.68%)d22.58(75.96%) 0.000037426 - 1.926569603
117 RY*(8)O7 s(4.78%)p10.10(48.26%)d9.83(46.96%) 0.000025979 - 2.039074682
118 RY*(9)O7 s(0.00%)p1.00(98.86%)d0.01(1.14%) 0.000000180 - 5.034288816
119 RY*(10)O7 s(1.05%)p86.17(90.23%)d8.33(8.73%) 0.000000741 - 4.975802071
120 RY*(11)O7 s(41.21%)p1.41(58.23%)d0.01(0.56%) 0.000000537 - 1.399965879
121 RY*(12)O7 s(0.12%)p99.99(98.05%)d15.38(1.83%) 0.000000187 - 4.841187888
122 RY*(13)O7 s(3.15%)p10.01(31.56%)d20.70(65.28%) 0.000003557 - 2.405023331
123 RY*(14)O7 s(3.29%)p3.46(11.37%)d25.96(85.34%) 0.000003255 - 5.833437080
124 RY*(15)O7 s(3.59%)p2.39(8.57%)d24.48(87.84%) 0.000001223 - 2.489078384
125 RY*(16)O7 s(0.12%)p6.04(0.75%)d99.99(99.12%) 0.000000084 - 6.544868420
126 RY*(17)O7 s(19.96%)p1.82(36.34%)d2.19(43.70%) 0.000000706 - 1.613073846
127 RY*(18)O7 s(2.98%)p0.98(2.92%)d31.56(94.09%) 0.000000201 - 6.674357283
128 RY*(19)O7 s(99.96%)p0.00(0.03%)d0.00(0.01%) 0.000000004 - 49.417211980
129 RY*(20)O7 s(0.40%)p3.39(1.36%)d99.99(98.24%) 0.000000243 - 6.952646212
130 RY*(21)O7 s(9.11%)p2.28(20.77%)d7.69(70.11%) 0.000002102 - 2.531011190
131 RY*(22)O7 s(4.82%)p0.98(4.72%)d18.77(90.46%) 0.000000202 - 6.346093998
132 RY*(1)H8 s(0.91%)p99.99(99.09%) 0.001555834 - 1.686283250
133 RY*(2)H8 s(33.58%)p1.98(66.42%) 0.000968836 - 1.669746056
134 RY*(3)H8 s(86.11%)p0.16(13.89%) 0.000655277 - 0.772563710
135 RY*(4)H8 s(76.11%)p0.31(23.89%) 0.000302044 - 2.159319592
136 RY*(5)H8 s(3.41%)p28.35(96.59%) 0.000006942 - 2.661025328
137 RY*(1)H9 s(99.31%)p0.01(0.69%) 0.001891739 - 0.681689580
138 RY*(2)H9 s(3.56%)p27.08(96.44%) 0.000173834 - 2.173720973
139 RY*(3)H9 s(78.55%)p0.27(21.45%) 0.000100475 - 2.135297589
140 RY*(4)H9 s(6.12%)p15.35(93.88%) 0.000064073 - 2.278328088
141 RY*(5)H9 s(12.50%)p7.00(87.50%) 0.000044289 - 2.845902524
142 RY*(1)H10 s(95.98%)p0.04(4.02%) 0.000627577 - 0.930704652
143 RY*(2)H10 s(43.91%)p1.28(56.09%) 0.000147015 - 1.990731674
144 RY*(3)H10 s(0.74%)p99.99(99.26%) 0.000108442 - 1.997226872
145 RY*(4)H10 s(45.78%)p1.18(54.22%) 0.000067282 - 2.338213450
146 RY*(5)H10 s(13.61%)p6.35(86.39%) 0.000025943 - 2.396641636
147 RY*(1)H11 s(99.33%)p0.01(0.67%) 0.001270638 - 0.855080593
148 RY*(2)H11 s(42.58%)p1.35(57.42%) 0.000147619 - 1.998164480
149 RY*(3)H11 s(0.58%)p99.99(99.42%) 0.000111945 - 1.968781577
150 RY*(4)H11 s(31.88%)p2.14(68.12%) 0.000088194 - 2.528405962
151 RY*(5)H11 s(25.65%)p2.90(74.35%) 0.000039414 - 2.317415479
152 RY*(1)H12 s(94.08%)p0.06(5.92%) 0.000512506 - 0.963158620
153 RY*(2)H12 s(51.23%)p0.95(48.77%) 0.000153033 - 2.021869554
154 RY*(3)H12 s(3.28%)p29.50(96.72%) 0.000109671 - 2.025831123
155 RY*(4)H12 s(43.94%)p1.28(56.06%) 0.000063960 - 2.098417322
156 RY*(5)H12 s(7.50%)p12.34(92.50%) 0.000013026 - 2.543868651

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.985180862 - -0.612685815
2 BD(1)C1-H10 3, 4 1.988013593 - -0.493806687
3 BD(1)C1-H11 5, 6 1.988549766 - -0.494789400
4 BD(1)C1-H12 7, 8 1.984638888 - -0.498508642
5 BD(1)C2-C3 9, 10 1.989795301 - -0.616603681
6 BD(1)C2-O7 11, 12 1.992859231 - -0.808445366
7 BD(1)C2-H9 13, 14 1.976428142 - -0.493013264
8 BD(1)C3-H4 15, 16 1.988493422 - -0.504537446
9 BD(1)C3-H5 17, 18 1.984511552 - -0.503662283
10 BD(1)C3-H6 19, 20 1.989124317 - -0.501312856
11 BD(1)O7-H8 21, 22 1.988779495 - -0.711675853
12 CR(1)C1 23 1.999319837 - -10.014487190
13 CR(1)C2 24 1.999239766 - -10.099072248
14 CR(1)C3 25 1.999327600 - -10.021511921
15 CR(1)O7 26 1.999780471 - -18.913356243
16 LP(1)O7 27 1.982910826 - -0.611909589
17 LP(2)O7 28 1.960083911 - -0.298273751
18 RY*(1)C1 29 0.003151176 - 0.758944574
19 RY*(2)C1 30 0.002472634 - 0.782770304
20 RY*(3)C1 31 0.000692383 - 0.787924659
21 RY*(4)C1 32 0.000449841 - 0.780584653
22 RY*(5)C1 33 0.000233460 - 1.322494518
23 RY*(6)C1 34 0.000204975 - 1.324231909
24 RY*(7)C1 35 0.000127338 - 0.933803412
25 RY*(8)C1 36 0.000046337 - 1.247995749
26 RY*(9)C1 37 0.000000219 - 3.168497487
27 RY*(10)C1 38 0.000006226 - 1.021160779
28 RY*(11)C1 39 0.000002767 - 0.582494671
29 RY*(12)C1 40 0.000000033 - 3.168994064
30 RY*(13)C1 41 0.000007707 - 0.541382232
31 RY*(14)C1 42 0.000001333 - 3.388770507
32 RY*(15)C1 43 0.000006416 - 1.940367304
33 RY*(16)C1 44 0.000001804 - 3.102876444
34 RY*(17)C1 45 0.000000054 - 23.214700209
35 RY*(18)C1 46 0.000001962 - 3.175904643
36 RY*(19)C1 47 0.000004364 - 1.258243902
37 RY*(20)C1 48 0.000008076 - 3.042044373
38 RY*(21)C1 49 0.000002092 - 1.834717723
39 RY*(22)C1 50 0.000001130 - 2.897515928
40 RY*(1)C2 51 0.004443632 - 0.908336006
41 RY*(2)C2 52 0.003287951 - 1.059366642
42 RY*(3)C2 53 0.002127474 - 0.988361420
43 RY*(4)C2 54 0.001395935 - 1.366029349
44 RY*(5)C2 55 0.001020646 - 1.602776540
45 RY*(6)C2 56 0.000816828 - 1.998592305
46 RY*(7)C2 57 0.000427412 - 2.211898497
47 RY*(8)C2 58 0.000244770 - 2.946218873
48 RY*(9)C2 59 0.000147874 - 1.341144769
49 RY*(10)C2 60 0.000138635 - 1.728388984
50 RY*(11)C2 61 0.000031155 - 2.442459214
51 RY*(12)C2 62 0.000036212 - 1.963773077
52 RY*(13)C2 63 0.000000000 - 22.787154771
53 RY*(14)C2 64 0.000000063 - 2.753638084
54 RY*(15)C2 65 0.000000089 - 1.007622075
55 RY*(16)C2 66 0.000000931 - 2.102856596
56 RY*(17)C2 67 0.000000002 - 1.523670950
57 RY*(18)C2 68 0.000000457 - 2.730379381
58 RY*(19)C2 69 0.000000380 - 1.802482211
59 RY*(20)C2 70 0.000001241 - 0.538196874
60 RY*(21)C2 71 0.000000002 - 2.419095698
61 RY*(22)C2 72 0.000000027 - 2.882895971
62 RY*(1)C3 73 0.002615051 - 0.624977399
63 RY*(2)C3 74 0.002381357 - 0.790438935
64 RY*(3)C3 75 0.000455180 - 1.115643387
65 RY*(4)C3 76 0.000323931 - 0.966422594
66 RY*(5)C3 77 0.000301605 - 0.660817572
67 RY*(6)C3 78 0.000206942 - 1.633327646
68 RY*(7)C3 79 0.000109931 - 1.161766025
69 RY*(8)C3 80 0.000038833 - 0.859593310
70 RY*(9)C3 81 0.000040275 - 1.184625338
71 RY*(10)C3 82 0.000002151 - 2.329109646
72 RY*(11)C3 83 0.000001291 - 0.675045624
73 RY*(12)C3 84 0.000000280 - 2.904525402
74 RY*(13)C3 85 0.000002061 - 2.012192332
75 RY*(14)C3 86 0.000001166 - 3.262927083
76 RY*(15)C3 87 0.000000535 - 1.276964893
77 RY*(16)C3 88 0.000000514 - 3.152405416
78 RY*(17)C3 89 0.000000892 - 1.419729725
79 RY*(18)C3 90 0.000000223 - 2.861402690
80 RY*(19)C3 91 0.000000021 - 23.239017160
81 RY*(20)C3 92 0.000001131 - 2.952255154
82 RY*(21)C3 93 0.000000081 - 1.930353205
83 RY*(22)C3 94 0.000000491 - 3.043258407
84 RY*(1)H4 95 0.000871520 - 0.802714457
85 RY*(2)H4 96 0.000158437 - 2.011599337
86 RY*(3)H4 97 0.000113652 - 1.977231125
87 RY*(4)H4 98 0.000072599 - 2.330424931
88 RY*(5)H4 99 0.000031033 - 2.439902079
89 RY*(1)H5 100 0.000820006 - 0.854206370
90 RY*(2)H5 101 0.000146792 - 1.995407587
91 RY*(3)H5 102 0.000118928 - 1.984671877
92 RY*(4)H5 103 0.000061163 - 2.103597298
93 RY*(5)H5 104 0.000032974 - 2.676079487
94 RY*(1)H6 105 0.001454477 - 0.825982315
95 RY*(2)H6 106 0.000144533 - 1.960286713
96 RY*(3)H6 107 0.000105459 - 1.961059355
97 RY*(4)H6 108 0.000068591 - 2.569170264
98 RY*(5)H6 109 0.000046173 - 2.302949676
99 RY*(1)O7 110 0.002516067 - 0.756052273
100 RY*(2)O7 111 0.001945948 - 0.940715303
101 RY*(3)O7 112 0.000239013 - 0.638049732
102 RY*(4)O7 113 0.000047034 - 1.495772184
103 RY*(5)O7 114 0.000056481 - 1.584280659
104 RY*(6)O7 115 0.000029758 - 2.010877997
105 RY*(7)O7 116 0.000037426 - 1.926569603
106 RY*(8)O7 117 0.000025979 - 2.039074682
107 RY*(9)O7 118 0.000000180 - 5.034288816
108 RY*(10)O7 119 0.000000741 - 4.975802071
109 RY*(11)O7 120 0.000000537 - 1.399965879
110 RY*(12)O7 121 0.000000187 - 4.841187888
111 RY*(13)O7 122 0.000003557 - 2.405023331
112 RY*(14)O7 123 0.000003255 - 5.833437080
113 RY*(15)O7 124 0.000001223 - 2.489078384
114 RY*(16)O7 125 0.000000084 - 6.544868420
115 RY*(17)O7 126 0.000000706 - 1.613073846
116 RY*(18)O7 127 0.000000201 - 6.674357283
117 RY*(19)O7 128 0.000000004 - 49.417211980
118 RY*(20)O7 129 0.000000243 - 6.952646212
119 RY*(21)O7 130 0.000002102 - 2.531011190
120 RY*(22)O7 131 0.000000202 - 6.346093998
121 RY*(1)H8 132 0.001555834 - 1.686283250
122 RY*(2)H8 133 0.000968836 - 1.669746056
123 RY*(3)H8 134 0.000655277 - 0.772563710
124 RY*(4)H8 135 0.000302044 - 2.159319592
125 RY*(5)H8 136 0.000006942 - 2.661025328
126 RY*(1)H9 137 0.001891739 - 0.681689580
127 RY*(2)H9 138 0.000173834 - 2.173720973
128 RY*(3)H9 139 0.000100475 - 2.135297589
129 RY*(4)H9 140 0.000064073 - 2.278328088
130 RY*(5)H9 141 0.000044289 - 2.845902524
131 RY*(1)H10 142 0.000627577 - 0.930704652
132 RY*(2)H10 143 0.000147015 - 1.990731674
133 RY*(3)H10 144 0.000108442 - 1.997226872
134 RY*(4)H10 145 0.000067282 - 2.338213450
135 RY*(5)H10 146 0.000025943 - 2.396641636
136 RY*(1)H11 147 0.001270638 - 0.855080593
137 RY*(2)H11 148 0.000147619 - 1.998164480
138 RY*(3)H11 149 0.000111945 - 1.968781577
139 RY*(4)H11 150 0.000088194 - 2.528405962
140 RY*(5)H11 151 0.000039414 - 2.317415479
141 RY*(1)H12 152 0.000512506 - 0.963158620
142 RY*(2)H12 153 0.000153033 - 2.021869554
143 RY*(3)H12 154 0.000109671 - 2.025831123
144 RY*(4)H12 155 0.000063960 - 2.098417322
145 RY*(5)H12 156 0.000013026 - 2.543868651
146 BD*(1)C1-C2 0.016659962 - 0.389133171
147 BD*(1)C1-H10 0.005835001 - 0.411217725
148 BD*(1)C1-H11 0.009379296 - 0.403965679
149 BD*(1)C1-H12 0.004094338 - 0.402858732
150 BD*(1)C2-C3 0.023307487 - 0.380999755
151 BD*(1)C2-O7 0.031462428 - 0.279797018
152 BD*(1)C2-H9 0.037043745 - 0.375166869
153 BD*(1)C3-H4 0.006462116 - 0.392913455
154 BD*(1)C3-H5 0.006593277 - 0.396677819
155 BD*(1)C3-H6 0.009381350 - 0.399290487
156 BD*(1)O7-H8 0.006309162 - 0.433488319

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WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE