WebMO Job Summary

672927: C3H5O(-1) UW-Bootcamp acetone enolate, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry C3H5O(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -192.624607946 Hartree
Dipole Moment 3.2657 Debye
Server batch (686264)
CPU time 75.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 10.4629402 0.34900611809
b 9.4011631 0.31358904633
c 5.1085881 0.17040415673

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -18.85082 Ha
2 - 2 - -10.01543 Ha
3 - 2 - -9.98544 Ha
4 - 2 - -9.92948 Ha
5 - 2 - -0.76918 Ha
6 - 2 - -0.55111 Ha
7 - 2 - -0.4814 Ha
8 - 2 - -0.31222 Ha
9 - 2 - -0.24739 Ha
10 - 2 - -0.24187 Ha
11 - 2 - -0.23968 Ha
12 - 2 - -0.18254 Ha
13 - 2 - -0.15832 Ha
14 - 2 - -0.12793 Ha
15 - 2 - -0.02195 Ha
16 - 2 - 0.01182 Ha
17 - 0 - 0.13786 Ha
18 - 0 - 0.15991 Ha
19 - 0 - 0.18073 Ha
20 - 0 - 0.18257 Ha
21 - 0 - 0.19227 Ha
22 - 0 - 0.20316 Ha
23 - 0 - 0.2149 Ha
24 - 0 - 0.24251 Ha
25 - 0 - 0.24866 Ha
26 - 0 - 0.26085 Ha
27 - 0 - 0.26268 Ha
28 - 0 - 0.26698 Ha
29 - 0 - 0.28624 Ha
30 - 0 - 0.33698 Ha
31 - 0 - 0.34202 Ha
32 - 0 - 0.35706 Ha
33 - 0 - 0.38114 Ha
34 - 0 - 0.39118 Ha
35 - 0 - 0.4188 Ha
36 - 0 - 0.43353 Ha
37 - 0 - 0.45019 Ha
38 - 0 - 0.47191 Ha
39 - 0 - 0.50415 Ha
40 - 0 - 0.54336 Ha
41 - 0 - 0.57292 Ha
42 - 0 - 0.591 Ha
43 - 0 - 0.60663 Ha
44 - 0 - 0.65155 Ha
45 - 0 - 0.67809 Ha
46 - 0 - 0.72173 Ha
47 - 0 - 0.7297 Ha
48 - 0 - 0.74593 Ha
49 - 0 - 0.78038 Ha
50 - 0 - 0.78378 Ha
51 - 0 - 0.80279 Ha
52 - 0 - 0.82348 Ha
53 - 0 - 0.83668 Ha
54 - 0 - 0.87323 Ha
55 - 0 - 0.88563 Ha
56 - 0 - 0.89242 Ha
57 - 0 - 0.94342 Ha
58 - 0 - 0.97493 Ha
59 - 0 - 0.9954 Ha
60 - 0 - 1.02475 Ha
61 - 0 - 1.05669 Ha
62 - 0 - 1.08902 Ha
63 - 0 - 1.20805 Ha
64 - 0 - 1.23435 Ha
65 - 0 - 1.2742 Ha
66 - 0 - 1.28357 Ha
67 - 0 - 1.31186 Ha
68 - 0 - 1.34867 Ha
69 - 0 - 1.35101 Ha
70 - 0 - 1.41447 Ha
71 - 0 - 1.44094 Ha
72 - 0 - 1.4508 Ha
73 - 0 - 1.49094 Ha
74 - 0 - 1.56899 Ha
75 - 0 - 1.6304 Ha
76 - 0 - 1.66416 Ha
77 - 0 - 1.69562 Ha
78 - 0 - 1.86241 Ha
79 - 0 - 1.9006 Ha
80 - 0 - 1.91491 Ha
81 - 0 - 1.95831 Ha
82 - 0 - 1.9764 Ha
83 - 0 - 2.02206 Ha
84 - 0 - 2.02941 Ha
85 - 0 - 2.09636 Ha
86 - 0 - 2.21225 Ha
87 - 0 - 2.31819 Ha
88 - 0 - 2.32631 Ha
89 - 0 - 2.41343 Ha
90 - 0 - 2.42052 Ha
91 - 0 - 2.49292 Ha
92 - 0 - 2.50132 Ha
93 - 0 - 2.51041 Ha
94 - 0 - 2.54962 Ha
95 - 0 - 2.63412 Ha
96 - 0 - 2.69778 Ha
97 - 0 - 2.78143 Ha
98 - 0 - 2.80696 Ha
99 - 0 - 2.83818 Ha
100 - 0 - 2.96314 Ha
101 - 0 - 3.00444 Ha
102 - 0 - 3.02953 Ha
103 - 0 - 3.07679 Ha
104 - 0 - 3.11813 Ha
105 - 0 - 3.31866 Ha
106 - 0 - 3.35771 Ha
107 - 0 - 3.39062 Ha
108 - 0 - 3.40902 Ha
109 - 0 - 3.4245 Ha
110 - 0 - 3.51835 Ha
111 - 0 - 3.52511 Ha
112 - 0 - 3.58393 Ha
113 - 0 - 3.59795 Ha
114 - 0 - 3.64921 Ha
115 - 0 - 3.69455 Ha
116 - 0 - 3.78502 Ha
117 - 0 - 3.82558 Ha
118 - 0 - 3.84442 Ha
119 - 0 - 3.89029 Ha
120 - 0 - 3.99581 Ha
121 - 0 - 4.1289 Ha
122 - 0 - 4.35306 Ha
123 - 0 - 4.38031 Ha
124 - 0 - 4.43472 Ha
125 - 0 - 4.47968 Ha
126 - 0 - 4.95053 Ha
127 - 0 - 5.30443 Ha
128 - 0 - 5.47792 Ha
129 - 0 - 6.16444 Ha
130 - 0 - 7.05874 Ha
131 - 0 - 7.09734 Ha
132 - 0 - 7.28362 Ha
133 - 0 - 7.47337 Ha
134 - 0 - 7.47733 Ha
135 - 0 - 24.07305 Ha
136 - 0 - 24.15334 Ha
137 - 0 - 24.3369 Ha
138 - 0 - 50.26506 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.63852  
2 C 0.38238  
3 C -0.77408  
4 H 0.16747  
5 H 0.15545  
6 O -0.81978  
7 H 0.17969  
8 H 0.17969  
9 H 0.16770  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1S) 1.999302190 - -9.847208361 Hartree
2 C1 Val(2S) 1.114804326 - -0.078711317 Hartree
3 C1 Ryd(4S) 0.000920039 - 1.109736627 Hartree
4 C1 Ryd(3S) 0.000370218 - 0.898999523 Hartree
5 C1 Ryd(5S) 0.000001655 - 23.446821693 Hartree
6 C1 Val(2p) 1.182325020 - 0.090525402 Hartree
7 C1 Ryd(4p) 0.004564118 - 0.625363821 Hartree
8 C1 Ryd(3p) 0.000289057 - 0.583169693 Hartree
9 C1 Ryd(5p) 0.000050006 - 3.217647562 Hartree
10 C1 Val(2p) 1.137058990 - 0.081358895 Hartree
11 C1 Ryd(3p) 0.002298403 - 0.570173250 Hartree
12 C1 Ryd(4p) 0.000562601 - 0.651561321 Hartree
13 C1 Ryd(5p) 0.000068119 - 3.104591284 Hartree
14 C1 Val(2p) 1.188570556 - 0.084319075 Hartree
15 C1 Ryd(4p) 0.001488664 - 0.560241596 Hartree
16 C1 Ryd(3p) 0.000011592 - 0.542360730 Hartree
17 C1 Ryd(5p) 0.000039112 - 3.207297971 Hartree
18 C1 Ryd(3d) 0.001433904 - 1.924066159 Hartree
19 C1 Ryd(4d) 0.000064186 - 3.292858180 Hartree
20 C1 Ryd(3d) 0.001440239 - 1.859968205 Hartree
21 C1 Ryd(4d) 0.000102181 - 3.231212633 Hartree
22 C1 Ryd(3d) 0.000630749 - 1.547586827 Hartree
23 C1 Ryd(4d) 0.000036601 - 2.932519636 Hartree
24 C1 Ryd(3d) 0.001021836 - 1.860671795 Hartree
25 C1 Ryd(4d) 0.000064140 - 3.196192423 Hartree
26 C1 Ryd(3d) 0.000895442 - 1.864389357 Hartree
27 C1 Ryd(4d) 0.000109568 - 3.268304827 Hartree
28 C2 Cor(1S) 1.999159881 - -9.887160105 Hartree
29 C2 Val(2S) 0.840658639 - 0.081914467 Hartree
30 C2 Ryd(3S) 0.002946190 - 1.009157991 Hartree
31 C2 Ryd(4S) 0.000142693 - 2.537471401 Hartree
32 C2 Ryd(5S) 0.000012758 - 21.204978893 Hartree
33 C2 Val(2p) 0.967020653 - 0.179697129 Hartree
34 C2 Ryd(4p) 0.011979997 - 1.189127595 Hartree
35 C2 Ryd(3p) 0.000908822 - 0.665030473 Hartree
36 C2 Ryd(5p) 0.000121029 - 2.864750539 Hartree
37 C2 Val(2p) 0.890159679 - 0.181052499 Hartree
38 C2 Ryd(4p) 0.011526116 - 1.229947332 Hartree
39 C2 Ryd(3p) 0.001522588 - 0.644602724 Hartree
40 C2 Ryd(5p) 0.000096692 - 2.840682264 Hartree
41 C2 Val(2p) 0.883072587 - 0.118770772 Hartree
42 C2 Ryd(4p) 0.002633295 - 0.827341920 Hartree
43 C2 Ryd(3p) 0.000357301 - 0.637116531 Hartree
44 C2 Ryd(5p) 0.000245042 - 2.648530970 Hartree
45 C2 Ryd(4d) 0.000998874 - 3.624644792 Hartree
46 C2 Ryd(3d) 0.000048286 - 3.025312648 Hartree
47 C2 Ryd(4d) 0.001376380 - 3.167200200 Hartree
48 C2 Ryd(3d) 0.000020955 - 2.393374168 Hartree
49 C2 Ryd(4d) 0.000482757 - 3.175564633 Hartree
50 C2 Ryd(3d) 0.000024659 - 2.240099208 Hartree
51 C2 Ryd(4d) 0.001778101 - 3.586763505 Hartree
52 C2 Ryd(3d) 0.000056353 - 3.204061370 Hartree
53 C2 Ryd(4d) 0.000224058 - 3.331336650 Hartree
54 C2 Ryd(3d) 0.000045205 - 2.389896002 Hartree
55 C3 Cor(1S) 1.999147338 - -9.796312698 Hartree
56 C3 Val(2S) 1.046651537 - 0.004848123 Hartree
57 C3 Ryd(4S) 0.000482155 - 1.015399451 Hartree
58 C3 Ryd(3S) 0.000099590 - 0.799220015 Hartree
59 C3 Ryd(5S) 0.000009404 - 23.404647505 Hartree
60 C3 Val(2p) 1.098966953 - 0.139144610 Hartree
61 C3 Ryd(3p) 0.007529589 - 0.546666381 Hartree
62 C3 Ryd(4p) 0.000394128 - 1.011052798 Hartree
63 C3 Ryd(5p) 0.000091471 - 3.384754610 Hartree
64 C3 Val(2p) 1.155852677 - 0.173200443 Hartree
65 C3 Ryd(3p) 0.004768539 - 0.788028258 Hartree
66 C3 Ryd(4p) 0.000381571 - 0.791937071 Hartree
67 C3 Ryd(5p) 0.000077311 - 3.381639151 Hartree
68 C3 Val(2p) 1.436396519 - 0.077374378 Hartree
69 C3 Ryd(3p) 0.017789188 - 0.412816007 Hartree
70 C3 Ryd(4p) 0.000024601 - 0.714450157 Hartree
71 C3 Ryd(5p) 0.000007171 - 2.910081372 Hartree
72 C3 Ryd(3d) 0.001036978 - 1.990439204 Hartree
73 C3 Ryd(4d) 0.000225884 - 3.362392813 Hartree
74 C3 Ryd(3d) 0.000422549 - 1.606781401 Hartree
75 C3 Ryd(4d) 0.000006616 - 3.075213744 Hartree
76 C3 Ryd(3d) 0.000475441 - 1.427381815 Hartree
77 C3 Ryd(4d) 0.000133121 - 2.946460247 Hartree
78 C3 Ryd(3d) 0.001690993 - 2.055021821 Hartree
79 C3 Ryd(4d) 0.000092840 - 3.367418234 Hartree
80 C3 Ryd(3d) 0.001273792 - 1.828859019 Hartree
81 C3 Ryd(4d) 0.000052473 - 3.224715255 Hartree
82 H4 Val(1S) 0.829733876 - 0.245292762 Hartree
83 H4 Ryd(2S) 0.001838158 - 0.966893211 Hartree
84 H4 Ryd(3S) 0.000139056 - 2.142119917 Hartree
85 H4 Ryd(2p) 0.000071945 - 2.487619070 Hartree
86 H4 Ryd(2p) 0.000371597 - 2.923334855 Hartree
87 H4 Ryd(2p) 0.000371087 - 2.004308413 Hartree
88 H5 Val(1S) 0.842786789 - 0.231502794 Hartree
89 H5 Ryd(2S) 0.000937703 - 0.737192124 Hartree
90 H5 Ryd(3S) 0.000132211 - 2.377019725 Hartree
91 H5 Ryd(2p) 0.000177764 - 2.696970577 Hartree
92 H5 Ryd(2p) 0.000242289 - 2.703900776 Hartree
93 H5 Ryd(2p) 0.000271253 - 2.000922577 Hartree
94 O6 Cor(1S) 1.999786402 - -18.607404335 Hartree
95 O6 Val(2S) 1.707354376 - -0.631785550 Hartree
96 O6 Ryd(3S) 0.000439052 - 1.210677496 Hartree
97 O6 Ryd(4S) 0.000084441 - 1.645495161 Hartree
98 O6 Ryd(5S) 0.000000166 - 49.906723195 Hartree
99 O6 Val(2p) 1.699146700 - -0.033289171 Hartree
100 O6 Ryd(3p) 0.003798953 - 0.598702321 Hartree
101 O6 Ryd(4p) 0.000096717 - 1.651232890 Hartree
102 O6 Ryd(5p) 0.000033818 - 5.545457005 Hartree
103 O6 Val(2p) 1.739054469 - -0.030749502 Hartree
104 O6 Ryd(3p) 0.004624923 - 0.608032111 Hartree
105 O6 Ryd(4p) 0.000104833 - 1.556600450 Hartree
106 O6 Ryd(5p) 0.000032153 - 5.482386233 Hartree
107 O6 Val(2p) 1.646265741 - -0.013033288 Hartree
108 O6 Ryd(3p) 0.003290253 - 0.579363117 Hartree
109 O6 Ryd(4p) 0.000103798 - 1.262021562 Hartree
110 O6 Ryd(5p) 0.000001531 - 5.240681513 Hartree
111 O6 Ryd(3d) 0.005096435 - 2.169469484 Hartree
112 O6 Ryd(4d) 0.000018558 - 7.211256144 Hartree
113 O6 Ryd(3d) 0.001912943 - 1.801395632 Hartree
114 O6 Ryd(4d) 0.000011828 - 7.070813085 Hartree
115 O6 Ryd(3d) 0.002289340 - 1.786954864 Hartree
116 O6 Ryd(4d) 0.000038134 - 7.056652510 Hartree
117 O6 Ryd(3d) 0.004446233 - 2.025605601 Hartree
118 O6 Ryd(4d) 0.000070935 - 7.222152882 Hartree
119 O6 Ryd(3d) 0.001675216 - 1.947458368 Hartree
120 O6 Ryd(4d) 0.000006608 - 7.112870131 Hartree
121 H7 Val(1S) 0.817503656 - 0.192836904 Hartree
122 H7 Ryd(2S) 0.002165146 - 0.825684390 Hartree
123 H7 Ryd(3S) 0.000130481 - 2.274914880 Hartree
124 H7 Ryd(2p) 0.000168322 - 2.380844451 Hartree
125 H7 Ryd(2p) 0.000134559 - 2.171560616 Hartree
126 H7 Ryd(2p) 0.000204980 - 2.643589208 Hartree
127 H8 Val(1S) 0.817503656 - 0.192836904 Hartree
128 H8 Ryd(2S) 0.002165146 - 0.825684390 Hartree
129 H8 Ryd(3S) 0.000130481 - 2.274914880 Hartree
130 H8 Ryd(2p) 0.000168322 - 2.380844451 Hartree
131 H8 Ryd(2p) 0.000134559 - 2.171560616 Hartree
132 H8 Ryd(2p) 0.000204980 - 2.643589208 Hartree
133 H9 Val(1S) 0.829770408 - 0.189109180 Hartree
134 H9 Ryd(2S) 0.001960729 - 0.722442867 Hartree
135 H9 Ryd(3S) 0.000080015 - 2.345969294 Hartree
136 H9 Ryd(2p) 0.000199911 - 2.597115292 Hartree
137 H9 Ryd(2p) 0.000197507 - 2.583311494 Hartree
138 H9 Ryd(2p) 0.000095332 - 2.063716150 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 BD(1)C1(C2) 1s(30.14%)p2.31(69.75%)d0.00(0.11%) 1.099220199 - 0.055750003 Hartree
2 BD(1)C2(C1) 2s(28.90%)p2.46(71.06%)d0.00(0.04%) 0.955873953 - 0.108111104 Hartree
3 BD(1)C1(H7) 1s(22.94%)p3.36(76.97%)d0.00(0.09%) 1.179073730 - 0.044315587 Hartree
4 BD(1)H7(C1) 7s(99.98%)p0.00(0.02%) 0.817709126 - 0.194837390 Hartree
5 BD(1)C1(H8) 1s(22.94%)p3.36(76.97%)d0.00(0.09%) 1.179073730 - 0.044315587 Hartree
6 BD(1)H8(C1) 8s(99.98%)p0.00(0.02%) 0.817709126 - 0.194837390 Hartree
7 BD(1)C1(H9) 1s(23.95%)p3.17(75.96%)d0.00(0.09%) 1.170349505 - 0.044913761 Hartree
8 BD(1)H9(C1) 9s(99.97%)p0.00(0.03%) 0.829987398 - 0.191427179 Hartree
9 BD(1)C2(C3) 2s(40.28%)p1.48(59.67%)d0.00(0.04%) 1.027922351 - 0.131034274 Hartree
10 BD(1)C3(C2) 3s(38.75%)p1.58(61.07%)d0.00(0.19%) 1.001248438 - 0.157335011 Hartree
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.91%)d0.00(0.09%) 0.884459905 - 0.117726290 Hartree
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.450354079 - 0.071089507 Hartree
13 BD(1)C2(O6) 2s(30.72%)p2.25(69.19%)d0.00(0.09%) 0.719519929 - 0.225694854 Hartree
14 BD(1)O6(C2) 6s(39.25%)p1.54(60.33%)d0.01(0.42%) 1.293353829 - -0.218040739 Hartree
15 BD(1)C3(H4) 3s(30.46%)p2.28(69.47%)d0.00(0.07%) 1.163243819 - 0.099186874 Hartree
16 BD(1)H4(C3) 4s(99.96%)p0.00(0.04%) 0.830067246 - 0.248299565 Hartree
17 BD(1)C3(H5) 3s(30.68%)p2.26(69.24%)d0.00(0.08%) 1.150122844 - 0.098960934 Hartree
18 BD(1)H5(C3) 5s(99.96%)p0.00(0.04%) 0.843092340 - 0.234154561 Hartree
19 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999298513 - -9.847178609 Hartree
20 CR(1)C2 s(100.00%) 1.999162437 - -9.887054536 Hartree
21 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999149725 - -9.796847715 Hartree
22 CR(1)O6 s(100.00%)p0.00(0.00%) 1.999784858 - -18.608666071 Hartree
23 LP(1)O6 s(60.69%)p0.65(39.24%)d0.00(0.07%) 1.975910914 - -0.456200999 Hartree
24 LP(2)O6 s(0.01%)p1.00(99.76%)d0.00(0.23%) 1.889978837 - -0.018886532 Hartree
25 LP(3)O6 s(0.00%)p1.00(99.75%)d0.00(0.25%) 1.650437867 - -0.014939544 Hartree
26 RY*(1)C1 s(10.01%)p8.82(88.27%)d0.17(1.73%) 0.005655956 - 0.579014139 Hartree
27 RY*(2)C1 s(10.80%)p6.95(75.09%)d1.31(14.10%) 0.002515171 - 0.776978164 Hartree
28 RY*(3)C1 s(0.00%)p1.00(81.30%)d0.23(18.70%) 0.001836438 - 0.564683775 Hartree
29 RY*(4)C1 s(22.97%)p2.03(46.55%)d1.33(30.48%) 0.000643022 - 1.005024885 Hartree
30 RY*(5)C1 s(0.00%)p1.00(8.49%)d10.77(91.51%) 0.000517443 - 1.561337346 Hartree
31 RY*(6)C1 s(7.61%)p5.93(45.14%)d6.21(47.25%) 0.000201463 - 1.397153072 Hartree
32 RY*(7)C1 s(32.21%)p1.56(50.32%)d0.54(17.47%) 0.000088134 - 1.898461538 Hartree
33 RY*(8)C1 s(61.78%)p0.21(12.93%)d0.41(25.29%) 0.000008170 - 1.187699425 Hartree
34 RY*(9)C1 s(16.31%)p4.08(66.61%)d1.05(17.08%) 0.000005870 - 2.473844597 Hartree
35 RY*(10)C1 s(11.30%)p6.43(72.64%)d1.42(16.06%) 0.000014443 - 1.080127374 Hartree
36 RY*(11)C1 s(0.00%)p1.00(99.19%)d0.01(0.81%) -0.000000000 - 0.600093094 Hartree
37 RY*(12)C1 s(0.00%)p1.00(92.31%)d0.08(7.69%) 0.000000000 - 3.076864998 Hartree
38 RY*(13)C1 s(99.67%)p0.00(0.24%)d0.00(0.09%) 0.000000126 - 23.164285020 Hartree
39 RY*(14)C1 s(3.19%)p5.15(16.46%)d25.17(80.35%) 0.000002236 - 3.255013432 Hartree
40 RY*(15)C1 s(0.00%)p1.00(14.71%)d5.80(85.29%) -0.000000000 - 1.721913078 Hartree
41 RY*(16)C1 s(0.00%)p1.00(2.90%)d33.43(97.10%) -0.000000000 - 3.187235899 Hartree
42 RY*(17)C1 s(2.59%)p33.34(86.22%)d4.33(11.19%) 0.000001939 - 2.842464845 Hartree
43 RY*(18)C1 s(0.00%)p1.00(1.22%)d81.04(98.78%) 0.000000000 - 3.165082595 Hartree
44 RY*(19)C1 s(2.03%)p7.95(16.16%)d40.25(81.81%) 0.000005434 - 1.851038646 Hartree
45 RY*(20)C1 s(0.95%)p4.36(4.15%)d99.56(94.89%) 0.000001482 - 3.397751524 Hartree
46 RY*(21)C1 s(12.21%)p0.83(10.15%)d6.36(77.64%) 0.000008966 - 1.513699460 Hartree
47 RY*(22)C1 s(6.38%)p1.46(9.30%)d13.21(84.32%) 0.000001540 - 3.184135575 Hartree
48 RY*(1)C2 s(7.40%)p12.45(92.11%)d0.07(0.49%) 0.015300523 - 1.114448339 Hartree
49 RY*(2)C2 s(2.09%)p42.08(88.13%)d4.67(9.78%) 0.007709772 - 1.487525582 Hartree
50 RY*(3)C2 s(0.00%)p1.00(11.52%)d7.68(88.48%) 0.002319146 - 2.902388828 Hartree
51 RY*(4)C2 s(0.53%)p99.99(64.04%)d67.27(35.43%) 0.002220377 - 1.799841569 Hartree
52 RY*(5)C2 s(0.00%)p1.00(77.76%)d0.29(22.24%) 0.001433924 - 1.065513434 Hartree
53 RY*(6)C2 s(49.54%)p0.44(21.87%)d0.58(28.59%) 0.001157608 - 1.723387642 Hartree
54 RY*(7)C2 s(35.42%)p0.98(34.71%)d0.84(29.87%) 0.000205218 - 2.808257393 Hartree
55 RY*(8)C2 s(42.15%)p0.62(26.16%)d0.75(31.69%) 0.000213738 - 2.980867824 Hartree
56 RY*(9)C2 s(33.15%)p0.61(20.38%)d1.40(46.46%) 0.000069656 - 2.808772935 Hartree
57 RY*(10)C2 s(11.13%)p4.86(54.04%)d3.13(34.83%) 0.000028620 - 2.832134337 Hartree
58 RY*(11)C2 s(3.79%)p16.20(61.47%)d9.15(34.74%) 0.000021516 - 2.145173997 Hartree
59 RY*(12)C2 s(0.00%)p1.00(95.34%)d0.05(4.66%) -0.000000000 - 2.856348545 Hartree
60 RY*(13)C2 s(1.57%)p54.24(85.27%)d8.37(13.15%) 0.000000014 - 2.741679494 Hartree
61 RY*(14)C2 s(5.06%)p3.29(16.64%)d15.48(78.31%) 0.000000050 - 2.692288126 Hartree
62 RY*(15)C2 s(98.06%)p0.01(0.60%)d0.01(1.34%) 0.000000006 - 19.366071656 Hartree
63 RY*(16)C2 s(0.00%)p1.00(0.21%)d99.99(99.79%) -0.000000000 - 2.565646658 Hartree
64 RY*(17)C2 s(0.00%)p1.00(17.81%)d4.61(82.19%) -0.000000000 - 2.680691209 Hartree
65 RY*(18)C2 s(0.00%)p1.00(1.34%)d73.38(98.66%) 0.000000000 - 2.317751032 Hartree
66 RY*(19)C2 s(0.00%)p1.00(96.10%)d0.04(3.90%) 0.000000000 - 0.701932406 Hartree
67 RY*(20)C2 s(1.45%)p7.79(11.27%)d60.29(87.28%) 0.000000275 - 3.125501486 Hartree
68 RY*(21)C2 s(7.63%)p1.76(13.42%)d10.35(78.96%) 0.000000573 - 2.989912407 Hartree
69 RY*(22)C2 s(1.13%)p8.81(9.97%)d78.61(88.90%) 0.000000000 - 2.709619686 Hartree
70 RY*(1)C3 s(0.00%)p1.00(96.16%)d0.04(3.84%) 0.004857844 - 0.449958648 Hartree
71 RY*(2)C3 s(3.54%)p26.03(92.05%)d1.25(4.41%) 0.002902680 - 1.031398749 Hartree
72 RY*(3)C3 s(23.55%)p2.38(55.96%)d0.87(20.49%) 0.001191847 - 0.956169389 Hartree
73 RY*(4)C3 s(9.66%)p7.13(68.88%)d2.22(21.46%) 0.000487360 - 0.963228074 Hartree
74 RY*(5)C3 s(10.24%)p2.35(24.02%)d6.42(65.74%) 0.000234495 - 1.315373553 Hartree
75 RY*(6)C3 s(22.14%)p1.79(39.69%)d1.72(38.16%) 0.000150945 - 2.356749431 Hartree
76 RY*(7)C3 s(6.97%)p10.40(72.47%)d2.95(20.56%) 0.000054843 - 2.081555996 Hartree
77 RY*(8)C3 s(0.00%)p1.00(9.81%)d9.19(90.19%) 0.000043283 - 0.882337735 Hartree
78 RY*(9)C3 s(32.72%)p0.49(16.09%)d1.56(51.19%) 0.000025918 - 1.347972736 Hartree
79 RY*(10)C3 s(96.74%)p0.02(1.77%)d0.02(1.49%) 0.000000309 - 22.768800931 Hartree
80 RY*(11)C3 s(0.00%)p1.00(91.75%)d0.09(8.25%) 0.000000000 - 0.780877007 Hartree
81 RY*(12)C3 s(0.00%)p1.00(99.04%)d0.01(0.96%) -0.000000000 - 2.872616153 Hartree
82 RY*(13)C3 s(28.98%)p2.21(64.02%)d0.24(7.00%) 0.000005866 - 1.399508139 Hartree
83 RY*(14)C3 s(13.62%)p1.02(13.89%)d5.32(72.49%) 0.000001925 - 3.044951204 Hartree
84 RY*(15)C3 s(0.00%)p1.00(0.89%)d99.99(99.11%) -0.000000000 - 1.609873911 Hartree
85 RY*(16)C3 s(0.00%)p1.00(0.35%)d99.99(99.65%) 0.000000000 - 3.049555162 Hartree
86 RY*(17)C3 s(43.58%)p0.61(26.47%)d0.69(29.95%) 0.000001880 - 1.376029113 Hartree
87 RY*(18)C3 s(0.00%)p1.00(2.04%)d47.96(97.96%) 0.000000000 - 3.454250999 Hartree
88 RY*(19)C3 s(1.75%)p13.38(23.39%)d42.83(74.86%) 0.000001533 - 1.724085176 Hartree
89 RY*(20)C3 s(4.11%)p1.65(6.79%)d21.69(89.10%) 0.000000704 - 3.517698148 Hartree
90 RY*(21)C3 s(1.86%)p49.81(92.72%)d2.91(5.42%) 0.000000022 - 3.455894596 Hartree
91 RY*(22)C3 s(0.66%)p3.07(2.02%)d99.99(97.32%) 0.000000070 - 3.575021726 Hartree
92 RY*(1)H4 s(99.56%)p0.00(0.44%) 0.001849967 - 0.967923646 Hartree
93 RY*(2)H4 s(0.00%)p1.00(100.00%) 0.000371087 - 2.004308413 Hartree
94 RY*(3)H4 s(89.08%)p0.12(10.92%) 0.000150648 - 2.263083804 Hartree
95 RY*(4)H4 s(6.80%)p13.71(93.20%) 0.000050964 - 2.433080705 Hartree
96 RY*(5)H4 s(4.60%)p20.75(95.40%) 0.000035807 - 2.852872096 Hartree
97 RY*(1)H5 s(99.96%)p0.00(0.04%) 0.000940748 - 0.744198818 Hartree
98 RY*(2)H5 s(0.00%)p1.00(100.00%) 0.000271253 - 2.000922577 Hartree
99 RY*(3)H5 s(86.35%)p0.16(13.65%) 0.000144872 - 2.396658819 Hartree
100 RY*(4)H5 s(8.42%)p10.87(91.58%) 0.000062443 - 2.561076617 Hartree
101 RY*(5)H5 s(5.31%)p17.84(94.69%) 0.000036353 - 2.810497182 Hartree
102 RY*(1)O6 s(0.13%)p99.99(98.88%)d7.58(0.99%) 0.005837518 - 0.698974245 Hartree
103 RY*(2)O6 s(0.00%)p1.00(96.06%)d0.04(3.94%) 0.003413565 - 0.669511303 Hartree
104 RY*(3)O6 s(10.58%)p7.72(81.73%)d0.73(7.69%) 0.000414746 - 0.994632611 Hartree
105 RY*(4)O6 s(73.15%)p0.28(20.42%)d0.09(6.42%) 0.000342964 - 1.493369042 Hartree
106 RY*(5)O6 s(9.70%)p2.40(23.31%)d6.90(66.98%) 0.000166300 - 2.687399157 Hartree
107 RY*(6)O6 s(0.00%)p1.00(2.41%)d40.45(97.59%) 0.000062134 - 1.904477898 Hartree
108 RY*(7)O6 s(11.95%)p1.64(19.61%)d5.73(68.44%) 0.000043897 - 1.749705009 Hartree
109 RY*(8)O6 s(1.13%)p67.98(76.99%)d19.32(21.88%) 0.000007245 - 1.648051457 Hartree
110 RY*(9)O6 s(0.08%)p99.99(98.19%)d22.41(1.73%) 0.000002759 - 5.420468960 Hartree
111 RY*(10)O6 s(86.88%)p0.04(3.08%)d0.12(10.04%) 0.000004322 - 1.484987548 Hartree
112 RY*(11)O6 s(0.00%)p1.00(99.91%)d0.00(0.09%) 0.000000000 - 1.275635972 Hartree
113 RY*(12)O6 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.000000000 - 5.238338935 Hartree
114 RY*(13)O6 s(5.30%)p14.17(75.16%)d3.68(19.53%) 0.000008150 - 1.779878885 Hartree
115 RY*(14)O6 s(0.25%)p1.40(0.36%)d99.99(99.39%) 0.000000083 - 7.093744571 Hartree
116 RY*(15)O6 s(0.00%)p1.00(0.68%)d99.99(99.32%) -0.000000000 - 1.847023807 Hartree
117 RY*(16)O6 s(0.00%)p1.00(0.61%)d99.99(99.39%) 0.000000000 - 6.930193614 Hartree
118 RY*(17)O6 s(0.02%)p99.99(99.67%)d14.00(0.31%) 0.000005923 - 5.463081700 Hartree
119 RY*(18)O6 s(0.00%)p1.00(0.61%)d99.99(99.39%) 0.000000000 - 6.934607010 Hartree
120 RY*(19)O6 s(99.95%)p0.00(0.04%)d0.00(0.01%) 0.000000019 - 49.885650546 Hartree
121 RY*(20)O6 s(0.07%)p34.38(2.51%)d99.99(97.42%) 0.000000168 - 6.602912400 Hartree
122 RY*(21)O6 s(0.77%)p0.90(0.69%)d99.99(98.54%) 0.000008141 - 1.797099905 Hartree
123 RY*(22)O6 s(0.05%)p0.65(0.03%)d99.99(99.91%) 0.000000315 - 7.092729218 Hartree
124 RY*(1)H7 s(99.36%)p0.01(0.64%) 0.002182544 - 0.852824150 Hartree
125 RY*(2)H7 s(52.31%)p0.91(47.69%) 0.000181359 - 2.091837360 Hartree
126 RY*(3)H7 s(7.82%)p11.78(92.18%) 0.000109444 - 2.231761066 Hartree
127 RY*(4)H7 s(39.64%)p1.52(60.36%) 0.000069065 - 2.354018205 Hartree
128 RY*(5)H7 s(0.89%)p99.99(99.11%) 0.000055605 - 2.764152278 Hartree
129 RY*(1)H8 s(99.36%)p0.01(0.64%) 0.002182544 - 0.852824150 Hartree
130 RY*(2)H8 s(52.31%)p0.91(47.69%) 0.000181359 - 2.091837360 Hartree
131 RY*(3)H8 s(7.82%)p11.78(92.18%) 0.000109444 - 2.231761067 Hartree
132 RY*(4)H8 s(39.64%)p1.52(60.36%) 0.000069065 - 2.354018206 Hartree
133 RY*(5)H8 s(0.89%)p99.99(99.11%) 0.000055605 - 2.764152276 Hartree
134 RY*(1)H9 s(99.36%)p0.01(0.64%) 0.001979543 - 0.742968445 Hartree
135 RY*(2)H9 s(27.13%)p2.69(72.87%) 0.000127015 - 2.182370341 Hartree
136 RY*(3)H9 s(0.00%)p1.00(100.00%) 0.000095332 - 2.063716150 Hartree
137 RY*(4)H9 s(58.91%)p0.70(41.09%) 0.000066576 - 2.722576465 Hartree
138 RY*(5)H9 s(14.63%)p5.84(85.37%) 0.000048039 - 2.598605699 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 BD(1)C1-C2 202, 203 1.986210270 - -0.401697020 Hartree
2 BD(1)C1-H7 204, 205 1.984830058 - -0.323127148 Hartree
3 BD(1)C1-H8 206, 207 1.984830058 - -0.323127148 Hartree
4 BD(1)C1-H9 208, 209 1.991102880 - -0.329950711 Hartree
5 BD(1)C2-C3 210, 211 1.990328303 - -0.495518214 Hartree
6 BD(2)C2-C3 212, 213 1.973120107 - -0.044030488 Hartree
7 BD(1)C2-O6 214, 215 1.994470202 - -0.755844336 Hartree
8 BD(1)C3-H4 216, 217 1.985277134 - -0.300935303 Hartree
9 BD(1)C3-H5 218, 219 1.985927299 - -0.308270293 Hartree
10 CR(1)C1 220 1.999298513 - -9.847178609 Hartree
11 CR(1)C2 221 1.999162437 - -9.887054536 Hartree
12 CR(1)C3 222 1.999149725 - -9.796847715 Hartree
13 CR(1)O6 223 1.999784857 - -18.608666061 Hartree
14 LP(1)O6 224 1.975910913 - -0.456200998 Hartree
15 LP(2)O6 225 1.889978837 - -0.018886532 Hartree
16 LP(3)O6 226 1.650437867 - -0.014939544 Hartree
17 RY*(1)C1 227 0.005655956 - 0.579014139 Hartree
18 RY*(2)C1 228 0.002515171 - 0.776978164 Hartree
19 RY*(3)C1 229 0.001836438 - 0.564683775 Hartree
20 RY*(4)C1 230 0.000643022 - 1.005024885 Hartree
21 RY*(5)C1 231 0.000517443 - 1.561337346 Hartree
22 RY*(6)C1 232 0.000201463 - 1.397153072 Hartree
23 RY*(7)C1 233 0.000088134 - 1.898461538 Hartree
24 RY*(8)C1 234 0.000008170 - 1.187699425 Hartree
25 RY*(9)C1 235 0.000005870 - 2.473844597 Hartree
26 RY*(10)C1 236 0.000014443 - 1.080127374 Hartree
27 RY*(11)C1 237 -0.000000000 - 0.600093094 Hartree
28 RY*(12)C1 238 0.000000000 - 3.076864998 Hartree
29 RY*(13)C1 239 0.000000126 - 23.164285020 Hartree
30 RY*(14)C1 240 0.000002236 - 3.255013432 Hartree
31 RY*(15)C1 241 -0.000000000 - 1.721913078 Hartree
32 RY*(16)C1 242 -0.000000000 - 3.187235899 Hartree
33 RY*(17)C1 243 0.000001939 - 2.842464845 Hartree
34 RY*(18)C1 244 -0.000000000 - 3.165082595 Hartree
35 RY*(19)C1 245 0.000005434 - 1.851038646 Hartree
36 RY*(20)C1 246 0.000001482 - 3.397751524 Hartree
37 RY*(21)C1 247 0.000008966 - 1.513699460 Hartree
38 RY*(22)C1 248 0.000001540 - 3.184135575 Hartree
39 RY*(1)C2 249 0.015300523 - 1.114448339 Hartree
40 RY*(2)C2 250 0.007709772 - 1.487525582 Hartree
41 RY*(3)C2 251 0.002319146 - 2.902388828 Hartree
42 RY*(4)C2 252 0.002220377 - 1.799841569 Hartree
43 RY*(5)C2 253 0.001433924 - 1.065513434 Hartree
44 RY*(6)C2 254 0.001157608 - 1.723387642 Hartree
45 RY*(7)C2 255 0.000205218 - 2.808257393 Hartree
46 RY*(8)C2 256 0.000213738 - 2.980867824 Hartree
47 RY*(9)C2 257 0.000069656 - 2.808772935 Hartree
48 RY*(10)C2 258 0.000028620 - 2.832134337 Hartree
49 RY*(11)C2 259 0.000021516 - 2.145173997 Hartree
50 RY*(12)C2 260 -0.000000000 - 2.856348545 Hartree
51 RY*(13)C2 261 0.000000014 - 2.741679494 Hartree
52 RY*(14)C2 262 0.000000050 - 2.692288126 Hartree
53 RY*(15)C2 263 0.000000006 - 19.366071656 Hartree
54 RY*(16)C2 264 -0.000000000 - 2.565646658 Hartree
55 RY*(17)C2 265 -0.000000000 - 2.680691209 Hartree
56 RY*(18)C2 266 -0.000000000 - 2.317751032 Hartree
57 RY*(19)C2 267 -0.000000000 - 0.701932406 Hartree
58 RY*(20)C2 268 0.000000275 - 3.125501486 Hartree
59 RY*(21)C2 269 0.000000573 - 2.989912407 Hartree
60 RY*(22)C2 270 0.000000000 - 2.709619686 Hartree
61 RY*(1)C3 271 0.004857844 - 0.449958648 Hartree
62 RY*(2)C3 272 0.002902680 - 1.031398749 Hartree
63 RY*(3)C3 273 0.001191847 - 0.956169389 Hartree
64 RY*(4)C3 274 0.000487360 - 0.963228074 Hartree
65 RY*(5)C3 275 0.000234495 - 1.315373553 Hartree
66 RY*(6)C3 276 0.000150945 - 2.356749431 Hartree
67 RY*(7)C3 277 0.000054843 - 2.081555996 Hartree
68 RY*(8)C3 278 0.000043283 - 0.882337735 Hartree
69 RY*(9)C3 279 0.000025918 - 1.347972736 Hartree
70 RY*(10)C3 280 0.000000309 - 22.768800931 Hartree
71 RY*(11)C3 281 0.000000000 - 0.780877007 Hartree
72 RY*(12)C3 282 -0.000000000 - 2.872616153 Hartree
73 RY*(13)C3 283 0.000005866 - 1.399508139 Hartree
74 RY*(14)C3 284 0.000001925 - 3.044951204 Hartree
75 RY*(15)C3 285 -0.000000000 - 1.609873911 Hartree
76 RY*(16)C3 286 0.000000000 - 3.049555162 Hartree
77 RY*(17)C3 287 0.000001880 - 1.376029113 Hartree
78 RY*(18)C3 288 0.000000000 - 3.454250999 Hartree
79 RY*(19)C3 289 0.000001533 - 1.724085176 Hartree
80 RY*(20)C3 290 0.000000704 - 3.517698148 Hartree
81 RY*(21)C3 291 0.000000022 - 3.455894596 Hartree
82 RY*(22)C3 292 0.000000070 - 3.575021726 Hartree
83 RY*(1)H4 293 0.001849967 - 0.967923646 Hartree
84 RY*(2)H4 294 0.000371087 - 2.004308413 Hartree
85 RY*(3)H4 295 0.000150648 - 2.263083804 Hartree
86 RY*(4)H4 296 0.000050964 - 2.433080705 Hartree
87 RY*(5)H4 297 0.000035807 - 2.852872096 Hartree
88 RY*(1)H5 298 0.000940748 - 0.744198818 Hartree
89 RY*(2)H5 299 0.000271253 - 2.000922577 Hartree
90 RY*(3)H5 300 0.000144872 - 2.396658819 Hartree
91 RY*(4)H5 301 0.000062443 - 2.561076617 Hartree
92 RY*(5)H5 302 0.000036353 - 2.810497182 Hartree
93 RY*(1)O6 303 0.005837518 - 0.698974245 Hartree
94 RY*(2)O6 304 0.003413565 - 0.669511303 Hartree
95 RY*(3)O6 305 0.000414746 - 0.994632611 Hartree
96 RY*(4)O6 306 0.000342964 - 1.493369042 Hartree
97 RY*(5)O6 307 0.000166300 - 2.687399157 Hartree
98 RY*(6)O6 308 0.000062134 - 1.904477898 Hartree
99 RY*(7)O6 309 0.000043897 - 1.749705009 Hartree
100 RY*(8)O6 310 0.000007245 - 1.648051457 Hartree
101 RY*(9)O6 311 0.000002759 - 5.420468960 Hartree
102 RY*(10)O6 312 0.000004322 - 1.484987548 Hartree
103 RY*(11)O6 313 0.000000000 - 1.275635972 Hartree
104 RY*(12)O6 314 0.000000000 - 5.238338935 Hartree
105 RY*(13)O6 315 0.000008150 - 1.779878885 Hartree
106 RY*(14)O6 316 0.000000083 - 7.093744571 Hartree
107 RY*(15)O6 317 -0.000000000 - 1.847023807 Hartree
108 RY*(16)O6 318 0.000000000 - 6.930193614 Hartree
109 RY*(17)O6 319 0.000005923 - 5.463081700 Hartree
110 RY*(18)O6 320 0.000000000 - 6.934607010 Hartree
111 RY*(19)O6 321 0.000000019 - 49.885650546 Hartree
112 RY*(20)O6 322 0.000000168 - 6.602912400 Hartree
113 RY*(21)O6 323 0.000008141 - 1.797099905 Hartree
114 RY*(22)O6 324 0.000000315 - 7.092729218 Hartree
115 RY*(1)H7 325 0.002182544 - 0.852824150 Hartree
116 RY*(2)H7 326 0.000181359 - 2.091837360 Hartree
117 RY*(3)H7 327 0.000109444 - 2.231761066 Hartree
118 RY*(4)H7 328 0.000069065 - 2.354018205 Hartree
119 RY*(5)H7 329 0.000055605 - 2.764152278 Hartree
120 RY*(1)H8 330 0.002182544 - 0.852824150 Hartree
121 RY*(2)H8 331 0.000181359 - 2.091837360 Hartree
122 RY*(3)H8 332 0.000109444 - 2.231761067 Hartree
123 RY*(4)H8 333 0.000069065 - 2.354018206 Hartree
124 RY*(5)H8 334 0.000055605 - 2.764152276 Hartree
125 RY*(1)H9 335 0.001979543 - 0.742968445 Hartree
126 RY*(2)H9 336 0.000127015 - 2.182370341 Hartree
127 RY*(3)H9 337 0.000095332 - 2.063716150 Hartree
128 RY*(4)H9 338 0.000066576 - 2.722576465 Hartree
129 RY*(5)H9 339 0.000048039 - 2.598605699 Hartree
130 BD*(1)C1-C2 0.068883882 - 0.565558127 Hartree
131 BD*(1)C1-H7 0.011952798 - 0.562280125 Hartree
132 BD*(1)C1-H8 0.011952798 - 0.562280125 Hartree
133 BD*(1)C1-H9 0.009234022 - 0.566291650 Hartree
134 BD*(1)C2-C3 0.038842485 - 0.783887499 Hartree
135 BD*(2)C2-C3 0.361693877 β 0.232846285 Hartree
136 BD*(1)C2-O6 0.018403556 β 0.763498450 Hartree
137 BD*(1)C3-H4 0.008033931 β 0.648421742 Hartree
138 BD*(1)C3-H5 0.007287884 β 0.641385788 Hartree

Quote

GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU