WebMO Job Summary

556373: C8H17O(+1) tertiary cation, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C8H17O(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -390.112231335 Hartree
Dipole Moment 7.8607 Debye
Server batch (569436)
CPU time 452.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.9721503 0.09914026256
b 0.7627873 0.02544384556
c 0.7027196 0.02344020276

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.15284 Ha
2 - 2 - -10.34148 Ha
3 - 2 - -10.25546 Ha
4 - 2 - -10.23762 Ha
5 - 2 - -10.23195 Ha
6 - 2 - -10.23165 Ha
7 - 2 - -10.20684 Ha
8 - 2 - -10.18081 Ha
9 - 2 - -10.17783 Ha
10 - 2 - -1.02566 Ha
11 - 2 - -0.89779 Ha
12 - 2 - -0.81199 Ha
13 - 2 - -0.76398 Ha
14 - 2 - -0.75874 Ha
15 - 2 - -0.69692 Ha
16 - 2 - -0.6827 Ha
17 - 2 - -0.58531 Ha
18 - 2 - -0.57964 Ha
19 - 2 - -0.51757 Ha
20 - 2 - -0.51382 Ha
21 - 2 - -0.49644 Ha
22 - 2 - -0.48689 Ha
23 - 2 - -0.45745 Ha
24 - 2 - -0.45115 Ha
25 - 2 - -0.43746 Ha
26 - 2 - -0.43532 Ha
27 - 2 - -0.42142 Ha
28 - 2 - -0.41755 Ha
29 - 2 - -0.41107 Ha
30 - 2 - -0.39626 Ha
31 - 2 - -0.38305 Ha
32 - 2 - -0.37468 Ha
33 - 2 - -0.35969 Ha
34 - 2 - -0.35357 Ha
35 - 2 - -0.32929 Ha
36 - 2 - -0.27751 Ha
37 - 0 - -0.14317 Ha
38 - 0 - 0.05826 Ha
39 - 0 - 0.07575 Ha
40 - 0 - 0.09666 Ha
41 - 0 - 0.10062 Ha
42 - 0 - 0.1108 Ha
43 - 0 - 0.11848 Ha
44 - 0 - 0.12214 Ha
45 - 0 - 0.13526 Ha
46 - 0 - 0.1372 Ha
47 - 0 - 0.14364 Ha
48 - 0 - 0.1483 Ha
49 - 0 - 0.16071 Ha
50 - 0 - 0.16518 Ha
51 - 0 - 0.1717 Ha
52 - 0 - 0.17369 Ha
53 - 0 - 0.18866 Ha
54 - 0 - 0.21463 Ha
55 - 0 - 0.2195 Ha
56 - 0 - 0.22377 Ha
57 - 0 - 0.22738 Ha
58 - 0 - 0.24355 Ha
59 - 0 - 0.25357 Ha
60 - 0 - 0.26104 Ha
61 - 0 - 0.28312 Ha
62 - 0 - 0.30674 Ha
63 - 0 - 0.46571 Ha
64 - 0 - 0.47126 Ha
65 - 0 - 0.495 Ha
66 - 0 - 0.50117 Ha
67 - 0 - 0.53102 Ha
68 - 0 - 0.53294 Ha
69 - 0 - 0.54092 Ha
70 - 0 - 0.56619 Ha
71 - 0 - 0.58041 Ha
72 - 0 - 0.58483 Ha
73 - 0 - 0.59666 Ha
74 - 0 - 0.62698 Ha
75 - 0 - 0.64352 Ha
76 - 0 - 0.66645 Ha
77 - 0 - 0.67489 Ha
78 - 0 - 0.6915 Ha
79 - 0 - 0.7068 Ha
80 - 0 - 0.70825 Ha
81 - 0 - 0.73025 Ha
82 - 0 - 0.75407 Ha
83 - 0 - 0.78447 Ha
84 - 0 - 0.79342 Ha
85 - 0 - 0.80235 Ha
86 - 0 - 0.81784 Ha
87 - 0 - 0.83248 Ha
88 - 0 - 0.84725 Ha
89 - 0 - 0.86089 Ha
90 - 0 - 0.87412 Ha
91 - 0 - 0.87504 Ha
92 - 0 - 0.89154 Ha
93 - 0 - 0.89911 Ha
94 - 0 - 0.90372 Ha
95 - 0 - 0.90591 Ha
96 - 0 - 0.91616 Ha
97 - 0 - 0.9229 Ha
98 - 0 - 0.92511 Ha
99 - 0 - 0.94806 Ha
100 - 0 - 0.96403 Ha
101 - 0 - 0.98956 Ha
102 - 0 - 1.00368 Ha
103 - 0 - 1.0198 Ha
104 - 0 - 1.03933 Ha
105 - 0 - 1.06242 Ha
106 - 0 - 1.07111 Ha
107 - 0 - 1.11078 Ha
108 - 0 - 1.21715 Ha
109 - 0 - 1.28053 Ha
110 - 0 - 1.32414 Ha
111 - 0 - 1.33008 Ha
112 - 0 - 1.35779 Ha
113 - 0 - 1.38125 Ha
114 - 0 - 1.39533 Ha
115 - 0 - 1.43859 Ha
116 - 0 - 1.53945 Ha
117 - 0 - 1.58299 Ha
118 - 0 - 1.63451 Ha
119 - 0 - 1.6452 Ha
120 - 0 - 1.70516 Ha
121 - 0 - 1.73024 Ha
122 - 0 - 1.76123 Ha
123 - 0 - 1.79209 Ha
124 - 0 - 1.80421 Ha
125 - 0 - 1.82895 Ha
126 - 0 - 1.85774 Ha
127 - 0 - 1.8694 Ha
128 - 0 - 1.88063 Ha
129 - 0 - 1.89127 Ha
130 - 0 - 1.91699 Ha
131 - 0 - 1.94189 Ha
132 - 0 - 1.99363 Ha
133 - 0 - 2.0192 Ha
134 - 0 - 2.04505 Ha
135 - 0 - 2.06524 Ha
136 - 0 - 2.08472 Ha
137 - 0 - 2.10196 Ha
138 - 0 - 2.14994 Ha
139 - 0 - 2.17408 Ha
140 - 0 - 2.21268 Ha
141 - 0 - 2.21852 Ha
142 - 0 - 2.23147 Ha
143 - 0 - 2.24363 Ha
144 - 0 - 2.25151 Ha
145 - 0 - 2.28256 Ha
146 - 0 - 2.29128 Ha
147 - 0 - 2.32763 Ha
148 - 0 - 2.35139 Ha
149 - 0 - 2.36764 Ha
150 - 0 - 2.42999 Ha
151 - 0 - 2.45649 Ha
152 - 0 - 2.48482 Ha
153 - 0 - 2.57102 Ha
154 - 0 - 2.6012 Ha
155 - 0 - 2.64878 Ha
156 - 0 - 2.69598 Ha
157 - 0 - 2.72585 Ha
158 - 0 - 2.80308 Ha
159 - 0 - 2.87595 Ha
160 - 0 - 2.92454 Ha
161 - 0 - 3.78652 Ha
162 - 0 - 4.03747 Ha
163 - 0 - 4.18396 Ha
164 - 0 - 4.216 Ha
165 - 0 - 4.27248 Ha
166 - 0 - 4.29761 Ha
167 - 0 - 4.34437 Ha
168 - 0 - 4.48365 Ha
169 - 0 - 4.65366 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.29580  
2 C -0.48542  
3 C -0.55915  
4 C 0.50009  
5 C -0.77301  
6 H 0.28534  
7 H 0.32543  
8 H 0.31597  
9 C -0.76272  
10 H 0.30703  
11 H 0.33274  
12 H 0.28378  
13 H 0.31015  
14 H 0.35665  
15 H 0.25632  
16 H 0.26646  
17 C -0.70385  
18 H 0.24056  
19 H 0.24289  
20 H 0.24166  
21 C -0.71416  
22 H 0.24294  
23 H 0.23857  
24 H 0.24684  
25 O -0.78541  
26 H 0.49447  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999993477 - -10.255407642 Hartree
2 C1 Val(2s) 0.894320980 - -0.142017402 Hartree
3 C1 Ryd(3s) 0.001042855 - 1.468187365 Hartree
4 C1 Ryd(4s) 0.000076761 - 4.470844117 Hartree
5 C1 Val(2p) 1.027704564 - -0.067508812 Hartree
6 C1 Ryd(3p) 0.003286251 - 0.821090394 Hartree
7 C1 Val(2p) 1.024730634 - -0.064778834 Hartree
8 C1 Ryd(3p) 0.003352538 - 0.866569124 Hartree
9 C1 Val(2p) 0.737426789 - -0.040793983 Hartree
10 C1 Ryd(3p) 0.006050615 - 0.839486159 Hartree
11 C1 Ryd(3d) 0.000966639 - 2.268190548 Hartree
12 C1 Ryd(3d) 0.000934900 - 2.056084515 Hartree
13 C1 Ryd(3d) 0.001552644 - 2.176687547 Hartree
14 C1 Ryd(3d) 0.000796708 - 2.133604295 Hartree
15 C1 Ryd(3d) 0.001959863 - 2.315662247 Hartree
16 C2 Cor(1s) 1.999994049 - -10.206801737 Hartree
17 C2 Val(2s) 1.036647381 - -0.178966244 Hartree
18 C2 Ryd(3s) 0.001110737 - 1.457056602 Hartree
19 C2 Ryd(4s) 0.000040870 - 4.304866091 Hartree
20 C2 Val(2p) 1.030245312 - -0.072941867 Hartree
21 C2 Ryd(3p) 0.002605370 - 0.755447706 Hartree
22 C2 Val(2p) 1.154691759 - -0.090889870 Hartree
23 C2 Ryd(3p) 0.002439051 - 0.719638160 Hartree
24 C2 Val(2p) 1.249020496 - -0.105035081 Hartree
25 C2 Ryd(3p) 0.004545410 - 0.892154680 Hartree
26 C2 Ryd(3d) 0.000809182 - 2.197199039 Hartree
27 C2 Ryd(3d) 0.000300623 - 1.946001432 Hartree
28 C2 Ryd(3d) 0.000973412 - 2.063028813 Hartree
29 C2 Ryd(3d) 0.000697202 - 2.082537977 Hartree
30 C2 Ryd(3d) 0.001297371 - 2.172989687 Hartree
31 C3 Cor(1s) 1.999994120 - -10.237577221 Hartree
32 C3 Val(2s) 1.040163054 - -0.210515632 Hartree
33 C3 Ryd(3s) 0.001382193 - 1.403519743 Hartree
34 C3 Ryd(4s) 0.000049523 - 4.298569599 Hartree
35 C3 Val(2p) 1.053107805 - -0.096026099 Hartree
36 C3 Ryd(3p) 0.003254542 - 0.765852989 Hartree
37 C3 Val(2p) 1.209953193 - -0.129583063 Hartree
38 C3 Ryd(3p) 0.003315868 - 0.702162316 Hartree
39 C3 Val(2p) 1.241916326 - -0.154853939 Hartree
40 C3 Ryd(3p) 0.001720638 - 0.758430822 Hartree
41 C3 Ryd(3d) 0.000633869 - 2.184017663 Hartree
42 C3 Ryd(3d) 0.000256887 - 1.858762529 Hartree
43 C3 Ryd(3d) 0.000919971 - 2.026773147 Hartree
44 C3 Ryd(3d) 0.001153987 - 2.158980952 Hartree
45 C3 Ryd(3d) 0.001325328 - 2.121231141 Hartree
46 C4 Cor(1s) 1.999996650 - -10.341444975 Hartree
47 C4 Val(2s) 0.962960790 - -0.212910464 Hartree
48 C4 Ryd(3s) 0.000422696 - 1.400946098 Hartree
49 C4 Ryd(4s) 0.000009595 - 3.781109982 Hartree
50 C4 Val(2p) 1.051007763 - -0.089578926 Hartree
51 C4 Ryd(3p) 0.002106100 - 0.801743415 Hartree
52 C4 Val(2p) 1.054250588 - -0.095877086 Hartree
53 C4 Ryd(3p) 0.003053700 - 0.854498906 Hartree
54 C4 Val(2p) 0.421446012 - -0.170005550 Hartree
55 C4 Ryd(3p) 0.000599972 - 0.607176665 Hartree
56 C4 Ryd(3d) 0.001098971 - 2.294394390 Hartree
57 C4 Ryd(3d) 0.000676686 - 1.847417557 Hartree
58 C4 Ryd(3d) 0.000655808 - 1.818874875 Hartree
59 C4 Ryd(3d) 0.001114018 - 2.281459788 Hartree
60 C4 Ryd(3d) 0.000512740 - 2.127001398 Hartree
61 C5 Cor(1s) 1.999994227 - -10.231915458 Hartree
62 C5 Val(2s) 1.121282317 - -0.243154051 Hartree
63 C5 Ryd(3s) 0.000452082 - 1.259568700 Hartree
64 C5 Ryd(4s) 0.000024901 - 4.204655368 Hartree
65 C5 Val(2p) 1.292267299 - -0.142128889 Hartree
66 C5 Ryd(3p) 0.003750623 - 0.727878708 Hartree
67 C5 Val(2p) 1.091322790 - -0.115760326 Hartree
68 C5 Ryd(3p) 0.001841402 - 0.499608274 Hartree
69 C5 Val(2p) 1.257648136 - -0.151286177 Hartree
70 C5 Ryd(3p) 0.000140255 - 0.600716637 Hartree
71 C5 Ryd(3d) 0.000514768 - 1.991592998 Hartree
72 C5 Ryd(3d) 0.001212759 - 1.916330956 Hartree
73 C5 Ryd(3d) 0.000296016 - 1.935745070 Hartree
74 C5 Ryd(3d) 0.001239507 - 2.177280471 Hartree
75 C5 Ryd(3d) 0.001020482 - 2.043825520 Hartree
76 H6 Val(1s) 0.714082129 - 0.093437525 Hartree
77 H6 Ryd(2s) 0.000577514 - 0.638448937 Hartree
78 H7 Val(1s) 0.674220593 - 0.069520580 Hartree
79 H7 Ryd(2s) 0.000348216 - 0.670367641 Hartree
80 H8 Val(1s) 0.683631355 - 0.074316722 Hartree
81 H8 Ryd(2s) 0.000398064 - 0.683036780 Hartree
82 C9 Cor(1s) 1.999994305 - -10.231615625 Hartree
83 C9 Val(2s) 1.122910108 - -0.243921204 Hartree
84 C9 Ryd(3s) 0.000414340 - 1.260286274 Hartree
85 C9 Ryd(4s) 0.000024171 - 4.184953513 Hartree
86 C9 Val(2p) 1.174099071 - -0.127473092 Hartree
87 C9 Ryd(3p) 0.002557548 - 0.564281909 Hartree
88 C9 Val(2p) 1.201656025 - -0.126581511 Hartree
89 C9 Ryd(3p) 0.003108867 - 0.608138863 Hartree
90 C9 Val(2p) 1.253429498 - -0.151213197 Hartree
91 C9 Ryd(3p) 0.000197167 - 0.594947309 Hartree
92 C9 Ryd(3d) 0.001256533 - 2.139496437 Hartree
93 C9 Ryd(3d) 0.000764144 - 2.031548458 Hartree
94 C9 Ryd(3d) 0.000499099 - 1.797174723 Hartree
95 C9 Ryd(3d) 0.000568871 - 2.036880767 Hartree
96 C9 Ryd(3d) 0.001243389 - 2.051244821 Hartree
97 H10 Val(1s) 0.692442982 - 0.081415896 Hartree
98 H10 Ryd(2s) 0.000526681 - 0.645195196 Hartree
99 H11 Val(1s) 0.666829558 - 0.064978204 Hartree
100 H11 Ryd(2s) 0.000426468 - 0.648168821 Hartree
101 H12 Val(1s) 0.715686404 - 0.090399567 Hartree
102 H12 Ryd(2s) 0.000529306 - 0.644855631 Hartree
103 H13 Val(1s) 0.688846021 - 0.081542373 Hartree
104 H13 Ryd(2s) 0.000999813 - 0.703391183 Hartree
105 H14 Val(1s) 0.641262883 - 0.064885356 Hartree
106 H14 Ryd(2s) 0.002089773 - 0.707407380 Hartree
107 H15 Val(1s) 0.742002042 - 0.094173006 Hartree
108 H15 Ryd(2s) 0.001675264 - 0.728668586 Hartree
109 H16 Val(1s) 0.732696495 - 0.099379091 Hartree
110 H16 Ryd(2s) 0.000838844 - 0.674121531 Hartree
111 C17 Cor(1s) 1.999994471 - -10.177788318 Hartree
112 C17 Val(2s) 1.109391201 - -0.187364686 Hartree
113 C17 Ryd(3s) 0.000488935 - 1.386004745 Hartree
114 C17 Ryd(4s) 0.000022613 - 4.183011023 Hartree
115 C17 Val(2p) 1.171732177 - -0.075414444 Hartree
116 C17 Ryd(3p) 0.001846909 - 0.657474922 Hartree
117 C17 Val(2p) 1.163246047 - -0.074481127 Hartree
118 C17 Ryd(3p) 0.001876828 - 0.633012199 Hartree
119 C17 Val(2p) 1.248903394 - -0.085059913 Hartree
120 C17 Ryd(3p) 0.001977806 - 0.696560517 Hartree
121 C17 Ryd(3d) 0.000933977 - 2.142421616 Hartree
122 C17 Ryd(3d) 0.000333556 - 1.922684991 Hartree
123 C17 Ryd(3d) 0.001030796 - 2.077692477 Hartree
124 C17 Ryd(3d) 0.000788380 - 2.025074060 Hartree
125 C17 Ryd(3d) 0.001280350 - 2.130550623 Hartree
126 H18 Val(1s) 0.758471513 - 0.099637997 Hartree
127 H18 Ryd(2s) 0.000971058 - 0.674551587 Hartree
128 H19 Val(1s) 0.756267910 - 0.099569149 Hartree
129 H19 Ryd(2s) 0.000839262 - 0.676121213 Hartree
130 H20 Val(1s) 0.757147020 - 0.104015206 Hartree
131 H20 Ryd(2s) 0.001196821 - 0.679021865 Hartree
132 C21 Cor(1s) 1.999994542 - -10.180770415 Hartree
133 C21 Val(2s) 1.108681330 - -0.190034764 Hartree
134 C21 Ryd(3s) 0.000478975 - 1.367589758 Hartree
135 C21 Ryd(4s) 0.000020799 - 4.165545805 Hartree
136 C21 Val(2p) 1.241448363 - -0.089884401 Hartree
137 C21 Ryd(3p) 0.002089185 - 0.717876193 Hartree
138 C21 Val(2p) 1.147960359 - -0.073127216 Hartree
139 C21 Ryd(3p) 0.001735982 - 0.631104414 Hartree
140 C21 Val(2p) 1.205801798 - -0.083456692 Hartree
141 C21 Ryd(3p) 0.001570234 - 0.637512401 Hartree
142 C21 Ryd(3d) 0.001211448 - 2.114472258 Hartree
143 C21 Ryd(3d) 0.000328284 - 1.913511322 Hartree
144 C21 Ryd(3d) 0.000668136 - 2.047278952 Hartree
145 C21 Ryd(3d) 0.000745709 - 2.037503333 Hartree
146 C21 Ryd(3d) 0.001421138 - 2.162762924 Hartree
147 H22 Val(1s) 0.756108661 - 0.097298230 Hartree
148 H22 Ryd(2s) 0.000954964 - 0.677264792 Hartree
149 H23 Val(1s) 0.760348659 - 0.100770549 Hartree
150 H23 Ryd(2s) 0.001076500 - 0.710944916 Hartree
151 H24 Val(1s) 0.752324354 - 0.100211679 Hartree
152 H24 Ryd(2s) 0.000833480 - 0.672392023 Hartree
153 O25 Cor(1s) 1.999997771 - -19.152803801 Hartree
154 O25 Val(2s) 1.684442226 - -0.726942195 Hartree
155 O25 Ryd(3s) 0.001139974 - 1.775669560 Hartree
156 O25 Ryd(4s) 0.000037715 - 3.579773336 Hartree
157 O25 Val(2p) 1.701769346 - -0.295155203 Hartree
158 O25 Ryd(3p) 0.001241079 - 1.244559510 Hartree
159 O25 Val(2p) 1.846641280 - -0.290817492 Hartree
160 O25 Ryd(3p) 0.001855289 - 1.090771123 Hartree
161 O25 Val(2p) 1.538859932 - -0.282134903 Hartree
162 O25 Ryd(3p) 0.001759456 - 1.098845713 Hartree
163 O25 Ryd(3d) 0.002001405 - 2.079865938 Hartree
164 O25 Ryd(3d) 0.001325715 - 1.988749209 Hartree
165 O25 Ryd(3d) 0.000947606 - 2.077762793 Hartree
166 O25 Ryd(3d) 0.001443806 - 1.931012882 Hartree
167 O25 Ryd(3d) 0.001948874 - 2.360037329 Hartree
168 H26 Val(1s) 0.504252784 - 0.159421515 Hartree
169 H26 Ryd(2s) 0.001276878 - 0.681827425 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999993477 - -10.255407642 Hartree
2 CR(1)C2 s(100.00%) 1.999994049 - -10.206801737 Hartree
3 CR(1)C3 s(100.00%) 1.999994120 - -10.237577221 Hartree
4 CR(1)C4 s(100.00%) 1.999996650 - -10.341444975 Hartree
5 CR(1)C5 s(100.00%) 1.999994227 - -10.231915458 Hartree
6 CR(1)C9 s(100.00%) 1.999994305 - -10.231615625 Hartree
7 CR(1)C17 s(100.00%) 1.999994471 - -10.177788318 Hartree
8 CR(1)C21 s(100.00%) 1.999994542 - -10.180770415 Hartree
9 CR(1)O25 s(100.00%) 1.999997771 - -19.152803801 Hartree
10 LP(1)O25 s(44.45%)p1.25(55.49%)d0.00(0.06%) 1.975785595 - -0.499594791 Hartree
11 LP(2)O25 s(3.70%)p26.03(96.22%)d0.02(0.08%) 1.952266100 - -0.313903393 Hartree
12 BD(1)C1(C2) 1s(26.27%)p2.80(73.67%)d0.00(0.06%) 0.981678307 - -0.081587543 Hartree
13 BD(1)C2(C1) 2s(28.06%)p2.56(71.89%)d0.00(0.05%) 1.020431056 - -0.088540973 Hartree
14 BD(1)C1(C17) 1s(27.67%)p2.61(72.28%)d0.00(0.05%) 1.020106976 - -0.086292661 Hartree
15 BD(1)C17(C1) 17s(28.65%)p2.49(71.29%)d0.00(0.06%) 0.990429653 - -0.066875974 Hartree
16 BD(1)C1(C21) 1s(27.66%)p2.61(72.28%)d0.00(0.05%) 1.015813343 - -0.088701132 Hartree
17 BD(1)C21(C1) 21s(28.58%)p2.50(71.36%)d0.00(0.06%) 0.998462751 - -0.072389990 Hartree
18 BD(1)C1(O25) 1s(18.39%)p4.43(81.42%)d0.01(0.19%) 0.670158253 - -0.045220972 Hartree
19 BD(1)O25(C1) 25s(31.48%)p2.17(68.39%)d0.00(0.13%) 1.362124394 - -0.394486908 Hartree
20 BD(1)C2(C3) 2s(25.96%)p2.85(73.99%)d0.00(0.06%) 0.952737326 - -0.074842794 Hartree
21 BD(1)C3(C2) 3s(29.77%)p2.36(70.19%)d0.00(0.04%) 1.041510427 - -0.112056836 Hartree
22 BD(1)C2(H15) 2s(22.92%)p3.36(77.00%)d0.00(0.09%) 1.249090820 - -0.133549315 Hartree
23 BD(1)H15(C2) 15s(100.00%) 0.741998620 - 0.095446899 Hartree
24 BD(1)C2(H16) 2s(23.08%)p3.33(76.84%)d0.00(0.09%) 1.252580383 - -0.135014489 Hartree
25 BD(1)H16(C2) 16s(100.00%) 0.732695767 - 0.099966293 Hartree
26 BD(1)C3(C4) 3s(28.33%)p2.53(71.59%)d0.00(0.08%) 0.991040812 - -0.103670698 Hartree
27 BD(1)C4(C3) 4s(34.05%)p1.94(65.90%)d0.00(0.06%) 1.014826105 - -0.118950358 Hartree
28 BD(1)C3(H13) 3s(22.64%)p3.41(77.28%)d0.00(0.08%) 1.266642888 - -0.173659454 Hartree
29 BD(1)H13(C3) 13s(100.00%) 0.688842067 - 0.082944658 Hartree
30 BD(1)C3(H14) 3s(19.34%)p4.17(80.57%)d0.00(0.10%) 1.250984592 - -0.183531206 Hartree
31 BD(1)H14(C3) 14s(100.00%) 0.641242963 - 0.068088598 Hartree
32 BD(1)C4(C5) 4s(32.88%)p2.04(67.06%)d0.00(0.06%) 1.028811436 - -0.137345229 Hartree
33 BD(1)C5(C4) 5s(28.19%)p2.54(71.72%)d0.00(0.08%) 0.974606770 - -0.107438396 Hartree
34 BD(1)C4(C9) 4s(33.01%)p2.03(66.93%)d0.00(0.06%) 1.029461240 - -0.136395710 Hartree
35 BD(1)C9(C4) 9s(28.34%)p2.53(71.57%)d0.00(0.08%) 0.970115662 - -0.106329734 Hartree
36 BD(1)C5(H6) 5s(26.24%)p2.81(73.69%)d0.00(0.08%) 1.279952918 - -0.168665050 Hartree
37 BD(1)H6(C5) 6s(100.00%) 0.714081499 - 0.093989359 Hartree
38 BD(1)C5(H7) 5s(22.38%)p3.46(77.53%)d0.00(0.09%) 1.254784545 - -0.178584785 Hartree
39 BD(1)H7(C5) 7s(100.00%) 0.674220567 - 0.069636497 Hartree
40 BD(1)C5(H8) 5s(23.18%)p3.31(76.73%)d0.00(0.08%) 1.260126047 - -0.176568226 Hartree
41 BD(1)H8(C5) 8s(100.00%) 0.683631281 - 0.074511429 Hartree
42 BD(1)C9(H10) 9s(24.04%)p3.16(75.88%)d0.00(0.08%) 1.266475527 - -0.173547723 Hartree
43 BD(1)H10(C9) 10s(100.00%) 0.692442584 - 0.081860682 Hartree
44 BD(1)C9(H11) 9s(21.57%)p3.63(78.34%)d0.00(0.09%) 1.246443482 - -0.179020034 Hartree
45 BD(1)H11(C9) 11s(100.00%) 0.666829537 - 0.065080269 Hartree
46 BD(1)C9(H12) 9s(26.04%)p2.84(73.88%)d0.00(0.08%) 1.275697703 - -0.169076752 Hartree
47 BD(1)H12(C9) 12s(100.00%) 0.715685842 - 0.090919585 Hartree
48 BD(1)C17(H18) 17s(23.62%)p3.23(76.30%)d0.00(0.09%) 1.234883387 - -0.113519063 Hartree
49 BD(1)H18(C17) 18s(100.00%) 0.758471211 - 0.100006059 Hartree
50 BD(1)C17(H19) 17s(23.80%)p3.20(76.12%)d0.00(0.09%) 1.235513171 - -0.113855669 Hartree
51 BD(1)H19(C17) 19s(100.00%) 0.756267459 - 0.100021862 Hartree
52 BD(1)C17(H20) 17s(23.88%)p3.18(76.03%)d0.00(0.09%) 1.237699741 - -0.112227160 Hartree
53 BD(1)H20(C17) 20s(100.00%) 0.757146301 - 0.104587240 Hartree
54 BD(1)C21(H22) 21s(23.52%)p3.25(76.40%)d0.00(0.09%) 1.237157275 - -0.117152429 Hartree
55 BD(1)H22(C21) 22s(100.00%) 0.756108230 - 0.097738575 Hartree
56 BD(1)C21(H23) 21s(23.99%)p3.16(75.92%)d0.00(0.09%) 1.234243683 - -0.114376104 Hartree
57 BD(1)H23(C21) 23s(100.00%) 0.760348322 - 0.101160464 Hartree
58 BD(1)C21(H24) 21s(23.85%)p3.19(76.06%)d0.00(0.09%) 1.239304131 - -0.117049705 Hartree
59 BD(1)H24(C21) 24s(100.00%) 0.752323904 - 0.100665393 Hartree
60 BD(1)O25(H26) 25s(20.34%)p3.91(79.47%)d0.01(0.19%) 1.491743714 - -0.388209466 Hartree
61 BD(1)H26(O25) 26s(100.00%) 0.504245783 - 0.161939560 Hartree
62 RY(1)C1 s(8.21%)p11.00(90.25%)d0.19(1.54%) 0.418741992 - -0.165252541 Hartree
63 RY(2)C1 s(0.12%)p99.99(91.26%)d70.22(8.62%) 0.007067414 - 0.934441294 Hartree
64 RY(3)C1 s(0.04%)p99.99(87.41%)d99.99(12.55%) 0.003825628 - 0.972581828 Hartree
65 RY(4)C1 s(0.10%)p99.99(13.53%)d99.99(86.38%) 0.001604735 - 0.943805906 Hartree
66 RY(5)C1 s(1.60%)p1.69(2.70%)d59.96(95.70%) 0.001240528 - 2.046676206 Hartree
67 RY(6)C1 s(8.84%)p0.62(5.44%)d9.70(85.72%) 0.000986527 - 2.216543284 Hartree
68 RY(7)C1 s(1.30%)p0.41(0.53%)d75.27(98.17%) 0.000738226 - 2.127260551 Hartree
69 RY(8)C1 s(0.14%)p19.76(2.76%)d99.99(97.11%) 0.000478165 - 2.097348488 Hartree
70 RY(9)C1 s(87.87%)p0.04(3.66%)d0.10(8.47%) 0.000360488 - 2.066699744 Hartree
71 RY(10)C1 s(91.80%)p0.03(2.80%)d0.06(5.40%) 0.000094262 - 2.836525775 Hartree
72 RY(1)C2 s(0.00%)p1.00(95.67%)d0.05(4.32%) 0.000049889 - 3.161226512 Hartree
73 RY(2)C2 s(1.69%)p55.46(93.98%)d2.55(4.33%) 0.004879641 - 1.051365887 Hartree
74 RY(3)C2 s(8.42%)p9.68(81.45%)d1.20(10.13%) 0.002610092 - 0.869673299 Hartree
75 RY(4)C2 s(87.95%)p0.12(10.47%)d0.02(1.59%) 0.001944963 - 0.889677649 Hartree
76 RY(5)C2 s(2.25%)p3.53(7.95%)d39.93(89.80%) 0.000713494 - 1.454464616 Hartree
77 RY(6)C2 s(2.02%)p0.48(0.97%)d47.97(97.01%) 0.000190361 - 2.007579808 Hartree
78 RY(7)C2 s(14.74%)p0.32(4.78%)d5.46(80.48%) 0.000140808 - 1.974792095 Hartree
79 RY(8)C2 s(0.41%)p1.51(0.61%)d99.99(98.98%) 0.000056116 - 2.377666532 Hartree
80 RY(9)C2 s(2.84%)p0.98(2.79%)d33.22(94.37%) 0.000023872 - 1.983550237 Hartree
81 RY(10)C2 s(79.66%)p0.02(1.63%)d0.23(18.71%) 0.000018313 - 2.218115417 Hartree
82 RY(1)C3 s(0.05%)p99.99(95.45%)d84.32(4.50%) 0.000006931 - 3.748149156 Hartree
83 RY(2)C3 s(9.65%)p8.67(83.74%)d0.68(6.61%) 0.004187313 - 0.880667287 Hartree
84 RY(3)C3 s(0.38%)p99.99(80.74%)d49.68(18.88%) 0.002647591 - 0.900539729 Hartree
85 RY(4)C3 s(7.47%)p1.21(9.05%)d11.18(83.48%) 0.001565854 - 1.026476227 Hartree
86 RY(5)C3 s(84.75%)p0.06(5.03%)d0.12(10.22%) 0.000209064 - 1.952282468 Hartree
87 RY(6)C3 s(2.53%)p2.18(5.50%)d36.39(91.97%) 0.000175313 - 1.947348971 Hartree
88 RY(7)C3 s(0.95%)p7.77(7.40%)d96.29(91.65%) 0.000089726 - 1.895426784 Hartree
89 RY(8)C3 s(0.04%)p99.99(11.84%)d99.99(88.12%) 0.000053908 - 2.033230323 Hartree
90 RY(9)C3 s(89.64%)p0.00(0.34%)d0.11(10.01%) 0.000027133 - 1.878676370 Hartree
91 RY(10)C3 s(4.45%)p0.29(1.28%)d21.18(94.27%) 0.000013601 - 3.699196331 Hartree
92 RY(1)C4 s(0.03%)p99.99(95.35%)d99.99(4.61%) 0.000004963 - 2.046395871 Hartree
93 RY(2)C4 s(0.10%)p99.99(92.64%)d71.71(7.26%) 0.003115025 - 0.961126685 Hartree
94 RY(3)C4 s(0.04%)p0.69(0.03%)d99.99(99.93%) 0.002106208 - 0.945958885 Hartree
95 RY(4)C4 s(0.01%)p1.00(0.79%)d99.99(99.20%) 0.000684216 - 1.863122716 Hartree
96 RY(5)C4 s(2.64%)p2.19(5.77%)d34.71(91.59%) 0.000650720 - 1.812935768 Hartree
97 RY(6)C4 s(52.12%)p0.06(3.28%)d0.86(44.61%) 0.000570693 - 2.123721436 Hartree
98 RY(7)C4 s(42.02%)p0.18(7.55%)d1.20(50.43%) 0.000500992 - 1.747913999 Hartree
99 RY(8)C4 s(4.19%)p21.95(92.05%)d0.90(3.76%) 0.000330125 - 1.835341657 Hartree
100 RY(9)C4 s(10.79%)p0.12(1.32%)d8.15(87.89%) 0.000098832 - 0.798854514 Hartree
101 RY(10)C4 s(88.12%)p0.02(1.34%)d0.12(10.54%) 0.000012482 - 2.036577886 Hartree
102 RY(1)C5 s(0.41%)p99.99(93.79%)d14.14(5.80%) 0.000005375 - 3.678641342 Hartree
103 RY(2)C5 s(30.46%)p2.11(64.18%)d0.18(5.36%) 0.002960074 - 0.819576088 Hartree
104 RY(3)C5 s(0.02%)p99.99(64.44%)d99.99(35.55%) 0.000301237 - 0.875970985 Hartree
105 RY(4)C5 s(45.34%)p0.58(26.40%)d0.62(28.26%) 0.000184081 - 1.103924489 Hartree
106 RY(5)C5 s(6.12%)p3.05(18.65%)d12.29(75.23%) 0.000059374 - 1.976446821 Hartree
107 RY(6)C5 s(14.91%)p0.11(1.70%)d5.59(83.39%) 0.000021854 - 1.697217062 Hartree
108 RY(7)C5 s(15.96%)p0.23(3.68%)d5.03(80.36%) 0.000006149 - 2.283561644 Hartree
109 RY(8)C5 s(36.80%)p0.25(9.30%)d1.46(53.90%) 0.000004970 - 1.876496708 Hartree
110 RY(9)C5 s(1.16%)p13.87(16.14%)d71.07(82.69%) 0.000003621 - 1.909254795 Hartree
111 RY(10)C5 s(48.83%)p0.04(2.04%)d1.01(49.13%) 0.000001359 - 1.660090011 Hartree
112 RY(1)H6 s(100.00%) 0.000000339 - 3.133591113 Hartree
113 RY(1)H7 s(100.00%) 0.000578145 - 0.637897104 Hartree
114 RY(1)H8 s(100.00%) 0.000348243 - 0.670251725 Hartree
115 RY(1)C9 s(0.04%)p99.99(95.05%)d99.99(4.90%) 0.000398139 - 0.682842072 Hartree
116 RY(2)C9 s(18.14%)p3.56(64.62%)d0.95(17.24%) 0.003476009 - 0.752954466 Hartree
117 RY(3)C9 s(11.67%)p4.87(56.85%)d2.70(31.48%) 0.000270655 - 0.919194881 Hartree
118 RY(4)C9 s(38.57%)p0.60(23.13%)d0.99(38.29%) 0.000135523 - 1.168880277 Hartree
119 RY(5)C9 s(1.44%)p15.97(23.02%)d52.40(75.54%) 0.000060710 - 2.109270801 Hartree
120 RY(6)C9 s(18.47%)p0.76(13.94%)d3.66(67.59%) 0.000029175 - 1.712778936 Hartree
121 RY(7)C9 s(54.88%)p0.12(6.38%)d0.71(38.74%) 0.000015318 - 1.879200542 Hartree
122 RY(8)C9 s(1.08%)p9.71(10.46%)d82.07(88.46%) 0.000005731 - 1.871386079 Hartree
123 RY(9)C9 s(42.08%)p0.05(1.94%)d1.33(55.97%) 0.000002315 - 1.759239940 Hartree
124 RY(10)C9 s(13.63%)p0.36(4.93%)d5.98(81.44%) 0.000000426 - 2.997138696 Hartree
125 RY(1)H10 s(100.00%) 0.000000595 - 2.077693696 Hartree
126 RY(1)H11 s(100.00%) 0.000527079 - 0.644750409 Hartree
127 RY(1)H12 s(100.00%) 0.000426488 - 0.648066755 Hartree
128 RY(1)H13 s(100.00%) 0.000529868 - 0.644335613 Hartree
129 RY(1)H14 s(100.00%) 0.001003767 - 0.701988898 Hartree
130 RY(1)H15 s(100.00%) 0.002109693 - 0.704204138 Hartree
131 RY(1)H16 s(100.00%) 0.001678686 - 0.727394694 Hartree
132 RY(1)C17 s(0.54%)p99.99(90.02%)d17.38(9.43%) 0.000839571 - 0.673534329 Hartree
133 RY(2)C17 s(5.74%)p16.06(92.18%)d0.36(2.08%) 0.002462625 - 0.894714686 Hartree
134 RY(3)C17 s(57.24%)p0.62(35.24%)d0.13(7.51%) 0.001987402 - 0.801243921 Hartree
135 RY(4)C17 s(0.14%)p99.99(15.54%)d99.99(84.31%) 0.000581256 - 1.181187180 Hartree
136 RY(5)C17 s(37.96%)p1.33(50.46%)d0.30(11.57%) 0.000210280 - 1.844021673 Hartree
137 RY(6)C17 s(1.31%)p2.36(3.08%)d73.21(95.61%) 0.000049695 - 1.421720844 Hartree
138 RY(7)C17 s(0.72%)p2.22(1.60%)d99.99(97.69%) 0.000015509 - 1.920616506 Hartree
139 RY(8)C17 s(3.24%)p0.67(2.17%)d29.24(94.59%) 0.000011531 - 1.876002747 Hartree
140 RY(9)C17 s(9.48%)p0.63(5.99%)d8.91(84.53%) 0.000006463 - 2.116611960 Hartree
141 RY(10)C17 s(83.68%)p0.05(3.97%)d0.15(12.35%) 0.000001586 - 2.235828417 Hartree
142 RY(1)H18 s(100.00%) 0.000000670 - 3.546696934 Hartree
143 RY(1)H19 s(100.00%) 0.000971361 - 0.674183525 Hartree
144 RY(1)H20 s(100.00%) 0.000839714 - 0.675668500 Hartree
145 RY(1)C21 s(0.01%)p99.99(89.77%)d99.99(10.21%) 0.001197541 - 0.678449831 Hartree
146 RY(2)C21 s(9.92%)p8.84(87.75%)d0.23(2.32%) 0.002189101 - 0.903730311 Hartree
147 RY(3)C21 s(52.29%)p0.82(42.69%)d0.10(5.02%) 0.002005319 - 0.836150066 Hartree
148 RY(4)C21 s(0.26%)p39.90(10.51%)d99.99(89.22%) 0.000476365 - 1.073761355 Hartree
149 RY(5)C21 s(37.35%)p1.49(55.63%)d0.19(7.02%) 0.000214468 - 1.905522566 Hartree
150 RY(6)C21 s(3.47%)p1.24(4.29%)d26.59(92.24%) 0.000071063 - 1.149470197 Hartree
151 RY(7)C21 s(4.51%)p0.23(1.05%)d20.92(94.43%) 0.000014493 - 1.939285264 Hartree
152 RY(8)C21 s(0.51%)p7.32(3.72%)d99.99(95.77%) 0.000009388 - 2.076680944 Hartree
153 RY(9)C21 s(2.96%)p0.77(2.27%)d32.06(94.77%) 0.000007654 - 1.977561729 Hartree
154 RY(10)C21 s(88.77%)p0.03(2.57%)d0.10(8.66%) 0.000004857 - 2.115485149 Hartree
155 RY(1)H22 s(100.00%) 0.000001194 - 3.801974933 Hartree
156 RY(1)H23 s(100.00%) 0.000955396 - 0.676824447 Hartree
157 RY(1)H24 s(100.00%) 0.001076837 - 0.710555001 Hartree
158 RY(1)O25 s(0.00%)p1.00(93.80%)d0.07(6.20%) 0.000833930 - 0.671938310 Hartree
159 RY(2)O25 s(21.19%)p3.08(65.18%)d0.64(13.63%) 0.001723942 - 1.044834423 Hartree
160 RY(3)O25 s(54.41%)p0.80(43.66%)d0.04(1.93%) 0.001344661 - 1.327322914 Hartree
161 RY(4)O25 s(15.51%)p2.62(40.71%)d2.82(43.78%) 0.000358092 - 1.726864890 Hartree
162 RY(5)O25 s(11.71%)p0.58(6.80%)d6.96(81.49%) 0.000034031 - 1.507663734 Hartree
163 RY(6)O25 s(5.26%)p3.08(16.17%)d14.95(78.57%) 0.000012228 - 2.066694770 Hartree
164 RY(7)O25 s(4.04%)p1.70(6.88%)d22.06(89.08%) 0.000007687 - 1.841584660 Hartree
165 RY(8)O25 s(75.14%)p0.02(1.25%)d0.31(23.61%) 0.000005114 - 2.025326200 Hartree
166 RY(9)O25 s(10.11%)p2.10(21.26%)d6.79(68.62%) 0.000003943 - 3.301436576 Hartree
167 RY(10)O25 s(2.66%)p1.77(4.72%)d34.83(92.62%) 0.000003328 - 2.084246409 Hartree
168 RY(1)H26 s(100.00%) 0.000000873 - 2.302217583 Hartree
169 0.001283879 - 0.679309381 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 171 1.999993477 - -10.255407642 Hartree
2 CR(1)C2 172 1.999994049 - -10.206801737 Hartree
3 CR(1)C3 173 1.999994120 - -10.237577221 Hartree
4 CR(1)C4 174 1.999996650 - -10.341444975 Hartree
5 CR(1)C5 175 1.999994227 - -10.231915458 Hartree
6 CR(1)C9 176 1.999994305 - -10.231615625 Hartree
7 CR(1)C17 177 1.999994471 - -10.177788318 Hartree
8 CR(1)C21 178 1.999994542 - -10.180770415 Hartree
9 CR(1)O25 179 1.999997771 - -19.152803801 Hartree
10 LP(1)O25 180 1.975785595 - -0.499594791 Hartree
11 LP(2)O25 181 1.952266100 - -0.313903393 Hartree
12 BD(1)C1-C2 182, 183 1.970737552 - -0.529484289 Hartree
13 BD(1)C1-C17 184, 185 1.981668649 - -0.526190445 Hartree
14 BD(1)C1-C21 186, 187 1.984031217 - -0.529441290 Hartree
15 BD(1)C1-O25 188, 189 1.990424115 - -0.718575492 Hartree
16 BD(1)C2-C3 190, 191 1.979488121 - -0.551393033 Hartree
17 BD(1)C2-H15 192, 193 1.979386986 - -0.479006325 Hartree
18 BD(1)C2-H16 194, 195 1.975448087 - -0.479490992 Hartree
19 BD(1)C3-C4 196, 197 1.984140564 - -0.639541549 Hartree
20 BD(1)C3-H13 198, 199 1.941582359 - -0.504320888 Hartree
21 BD(1)C3-H14 200, 201 1.874968688 - -0.491615243 Hartree
22 BD(1)C4-C5 202, 203 1.987331470 - -0.636620195 Hartree
23 BD(1)C4-C9 204, 205 1.986811417 - -0.635562220 Hartree
24 BD(1)C5-H6 206, 207 1.988439084 - -0.513705704 Hartree
25 BD(1)C5-H7 208, 209 1.924623899 - -0.509010914 Hartree
26 BD(1)C5-H8 210, 211 1.938520638 - -0.510140534 Hartree
27 BD(1)C9-H10 212, 213 1.953589419 - -0.510617377 Hartree
28 BD(1)C9-H11 214, 215 1.909356212 - -0.505667292 Hartree
29 BD(1)C9-H12 216, 217 1.985491098 - -0.513777809 Hartree
30 BD(1)C17-H18 218, 219 1.987926974 - -0.465610916 Hartree
31 BD(1)C17-H19 220, 221 1.984829428 - -0.466475346 Hartree
32 BD(1)C17-H20 222, 223 1.988918542 - -0.464482606 Hartree
33 BD(1)C21-H22 224, 225 1.987365255 - -0.467962739 Hartree
34 BD(1)C21-H23 226, 227 1.988557817 - -0.469873296 Hartree
35 BD(1)C21-H24 228, 229 1.984886898 - -0.468722763 Hartree
36 BD(1)O25-H26 230, 231 1.988906650 - -0.663873744 Hartree
37 LV(1)C4 230, 231 0.418741992 - -0.165252541 Hartree
38 BD*(1)C1-C2 0.031371811 - 0.359355773 Hartree
39 BD*(1)C1-C17 0.028867981 - 0.373021810 Hartree
40 BD*(1)C1-C21 0.030244877 - 0.368350168 Hartree
41 BD*(1)C1-O25 0.041858532 - 0.278867612 Hartree
42 BD*(1)C2-C3 0.014759632 - 0.364493403 Hartree
43 BD*(1)C2-H15 0.011702454 - 0.440903908 Hartree
44 BD*(1)C2-H16 0.009828064 - 0.444442795 Hartree
45 BD*(1)C3-C4 0.021726352 - 0.416920493 Hartree
46 BD*(1)C3-H13 0.013902595 - 0.413606091 Hartree
47 BD*(1)C3-H14 0.017258867 - 0.376172634 Hartree
48 BD*(1)C4-C5 0.016086736 - 0.391836569 Hartree
49 BD*(1)C4-C9 0.012765485 - 0.392836775 Hartree
50 BD*(1)C5-H6 0.005595333 - 0.439030013 Hartree
51 BD*(1)C5-H7 0.004381212 - 0.400062625 Hartree
52 BD*(1)C5-H8 0.005236689 - 0.408083737 Hartree
53 BD*(1)C9-H10 0.005328691 - 0.418930336 Hartree
54 BD*(1)C9-H11 0.003916806 - 0.391727527 Hartree
55 BD*(1)C9-H12 0.005892447 - 0.435620642 Hartree
56 BD*(1)C17-H18 0.005427624 - 0.452097912 Hartree
57 BD*(1)C17-H19 0.006951201 - 0.452641539 Hartree
58 BD*(1)C17-H20 0.005927500 - 0.456842686 Hartree
59 BD*(1)C21-H22 0.005900250 - 0.448548885 Hartree
60 BD*(1)C21-H23 0.006034188 - 0.456657656 Hartree
61 BD*(1)C21-H24 0.006741137 - 0.452338451 Hartree
62 BD*(1)O25-H26 0.007082847 - 0.437603837 Hartree
63 RY(1)C1 232 0.007067414 - 0.934441294 Hartree
64 RY(2)C1 233 0.003825628 - 0.972581828 Hartree
65 RY(3)C1 234 0.001604735 - 0.943805906 Hartree
66 RY(4)C1 235 0.001240528 - 2.046676206 Hartree
67 RY(5)C1 236 0.000986527 - 2.216543284 Hartree
68 RY(6)C1 237 0.000738226 - 2.127260551 Hartree
69 RY(7)C1 238 0.000478165 - 2.097348488 Hartree
70 RY(8)C1 239 0.000360488 - 2.066699744 Hartree
71 RY(9)C1 240 0.000094262 - 2.836525775 Hartree
72 RY(10)C1 241 0.000049889 - 3.161226512 Hartree
73 RY(1)C2 242 0.004879641 - 1.051365887 Hartree
74 RY(2)C2 243 0.002610092 - 0.869673299 Hartree
75 RY(3)C2 244 0.001944963 - 0.889677649 Hartree
76 RY(4)C2 245 0.000713494 - 1.454464616 Hartree
77 RY(5)C2 246 0.000190361 - 2.007579808 Hartree
78 RY(6)C2 247 0.000140808 - 1.974792095 Hartree
79 RY(7)C2 248 0.000056116 - 2.377666532 Hartree
80 RY(8)C2 249 0.000023872 - 1.983550237 Hartree
81 RY(9)C2 250 0.000018313 - 2.218115417 Hartree
82 RY(10)C2 251 0.000006931 - 3.748149156 Hartree
83 RY(1)C3 252 0.004187313 - 0.880667287 Hartree
84 RY(2)C3 253 0.002647591 - 0.900539729 Hartree
85 RY(3)C3 254 0.001565854 - 1.026476227 Hartree
86 RY(4)C3 255 0.000209064 - 1.952282468 Hartree
87 RY(5)C3 256 0.000175313 - 1.947348971 Hartree
88 RY(6)C3 257 0.000089726 - 1.895426784 Hartree
89 RY(7)C3 258 0.000053908 - 2.033230323 Hartree
90 RY(8)C3 259 0.000027133 - 1.878676370 Hartree
91 RY(9)C3 260 0.000013601 - 3.699196331 Hartree
92 RY(10)C3 261 0.000004963 - 2.046395871 Hartree
93 RY(1)C4 262 0.003115025 - 0.961126685 Hartree
94 RY(2)C4 263 0.002106208 - 0.945958885 Hartree
95 RY(3)C4 264 0.000684216 - 1.863122716 Hartree
96 RY(4)C4 265 0.000650720 - 1.812935768 Hartree
97 RY(5)C4 266 0.000570693 - 2.123721436 Hartree
98 RY(6)C4 267 0.000500992 - 1.747913999 Hartree
99 RY(7)C4 268 0.000330125 - 1.835341657 Hartree
100 RY(8)C4 269 0.000098832 - 0.798854514 Hartree
101 RY(9)C4 270 0.000012482 - 2.036577886 Hartree
102 RY(10)C4 271 0.000005375 - 3.678641342 Hartree
103 RY(1)C5 272 0.002960074 - 0.819576088 Hartree
104 RY(2)C5 273 0.000301237 - 0.875970985 Hartree
105 RY(3)C5 274 0.000184081 - 1.103924489 Hartree
106 RY(4)C5 275 0.000059374 - 1.976446821 Hartree
107 RY(5)C5 276 0.000021854 - 1.697217062 Hartree
108 RY(6)C5 277 0.000006149 - 2.283561644 Hartree
109 RY(7)C5 278 0.000004970 - 1.876496708 Hartree
110 RY(8)C5 279 0.000003621 - 1.909254795 Hartree
111 RY(9)C5 280 0.000001359 - 1.660090011 Hartree
112 RY(10)C5 281 0.000000339 - 3.133591113 Hartree
113 RY(1)H6 282 0.000578145 - 0.637897104 Hartree
114 RY(1)H7 283 0.000348243 - 0.670251725 Hartree
115 RY(1)H8 284 0.000398139 - 0.682842072 Hartree
116 RY(1)C9 285 0.003476009 - 0.752954466 Hartree
117 RY(2)C9 286 0.000270655 - 0.919194881 Hartree
118 RY(3)C9 287 0.000135523 - 1.168880277 Hartree
119 RY(4)C9 288 0.000060710 - 2.109270801 Hartree
120 RY(5)C9 289 0.000029175 - 1.712778936 Hartree
121 RY(6)C9 290 0.000015318 - 1.879200542 Hartree
122 RY(7)C9 291 0.000005731 - 1.871386079 Hartree
123 RY(8)C9 292 0.000002315 - 1.759239940 Hartree
124 RY(9)C9 293 0.000000426 - 2.997138696 Hartree
125 RY(10)C9 294 0.000000595 - 2.077693696 Hartree
126 RY(1)H10 295 0.000527079 - 0.644750409 Hartree
127 RY(1)H11 296 0.000426488 - 0.648066755 Hartree
128 RY(1)H12 297 0.000529868 - 0.644335613 Hartree
129 RY(1)H13 298 0.001003767 - 0.701988898 Hartree
130 RY(1)H14 299 0.002109693 - 0.704204138 Hartree
131 RY(1)H15 300 0.001678686 - 0.727394694 Hartree
132 RY(1)H16 301 0.000839571 - 0.673534329 Hartree
133 RY(1)C17 302 0.002462625 - 0.894714686 Hartree
134 RY(2)C17 303 0.001987402 - 0.801243921 Hartree
135 RY(3)C17 304 0.000581256 - 1.181187180 Hartree
136 RY(4)C17 305 0.000210280 - 1.844021673 Hartree
137 RY(5)C17 306 0.000049695 - 1.421720844 Hartree
138 RY(6)C17 307 0.000015509 - 1.920616506 Hartree
139 RY(7)C17 308 0.000011531 - 1.876002747 Hartree
140 RY(8)C17 309 0.000006463 - 2.116611960 Hartree
141 RY(9)C17 310 0.000001586 - 2.235828417 Hartree
142 RY(10)C17 311 0.000000670 - 3.546696934 Hartree
143 RY(1)H18 312 0.000971361 - 0.674183525 Hartree
144 RY(1)H19 313 0.000839714 - 0.675668500 Hartree
145 RY(1)H20 314 0.001197541 - 0.678449831 Hartree
146 RY(1)C21 315 0.002189101 - 0.903730311 Hartree
147 RY(2)C21 316 0.002005319 - 0.836150066 Hartree
148 RY(3)C21 317 0.000476365 - 1.073761355 Hartree
149 RY(4)C21 318 0.000214468 - 1.905522566 Hartree
150 RY(5)C21 319 0.000071063 - 1.149470197 Hartree
151 RY(6)C21 320 0.000014493 - 1.939285264 Hartree
152 RY(7)C21 321 0.000009388 - 2.076680944 Hartree
153 RY(8)C21 322 0.000007654 - 1.977561729 Hartree
154 RY(9)C21 323 0.000004857 - 2.115485149 Hartree
155 RY(10)C21 324 0.000001194 - 3.801974933 Hartree
156 RY(1)H22 325 0.000955396 - 0.676824447 Hartree
157 RY(1)H23 326 0.001076837 - 0.710555001 Hartree
158 RY(1)H24 327 0.000833930 - 0.671938310 Hartree
159 RY(1)O25 328 0.001723942 - 1.044834423 Hartree
160 RY(2)O25 329 0.001344661 - 1.327322914 Hartree
161 RY(3)O25 330 0.000358092 - 1.726864890 Hartree
162 RY(4)O25 331 0.000034031 - 1.507663734 Hartree
163 RY(5)O25 332 0.000012228 - 2.066694770 Hartree
164 RY(6)O25 333 0.000007687 - 1.841584660 Hartree
165 RY(7)O25 334 0.000005114 - 2.025326200 Hartree
166 RY(8)O25 335 0.000003943 - 3.301436576 Hartree
167 RY(9)O25 336 0.000003328 - 2.084246409 Hartree
168 RY(10)O25 337 0.000000873 - 2.302217583 Hartree
169 RY(1)H26 338 0.001283879 - 0.679309381 Hartree

Quote

BLACK HOLES SUCK.