WebMO Job Summary

648708: C7H12Br(+1) bromonium 2, 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) Geom=Connectivity
Stoichiometry C7H12Br(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2845.40684277 Hartree
Dipole Moment 3.2260 Debye
Server batch (661979)
CPU time 270.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.9185469 0.06399583608
b 1.2122815 0.04043735817
c 0.9560581 0.03189066551

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -483.12189 Ha
2 - 2 - -62.08324 Ha
3 - 2 - -56.60352 Ha
4 - 2 - -56.59994 Ha
5 - 2 - -56.59884 Ha
6 - 2 - -10.48142 Ha
7 - 2 - -10.45592 Ha
8 - 2 - -10.37567 Ha
9 - 2 - -10.37447 Ha
10 - 2 - -10.36818 Ha
11 - 2 - -10.34509 Ha
12 - 2 - -10.34119 Ha
13 - 2 - -8.79336 Ha
14 - 2 - -6.74745 Ha
15 - 2 - -6.73561 Ha
16 - 2 - -6.73178 Ha
17 - 2 - -2.86307 Ha
18 - 2 - -2.86061 Ha
19 - 2 - -2.85753 Ha
20 - 2 - -2.84811 Ha
21 - 2 - -2.8479 Ha
22 - 2 - -1.07967 Ha
23 - 2 - -0.96922 Ha
24 - 2 - -0.96189 Ha
25 - 2 - -0.9183 Ha
26 - 2 - -0.87092 Ha
27 - 2 - -0.81183 Ha
28 - 2 - -0.77766 Ha
29 - 2 - -0.70329 Ha
30 - 2 - -0.67401 Ha
31 - 2 - -0.64883 Ha
32 - 2 - -0.6282 Ha
33 - 2 - -0.61829 Ha
34 - 2 - -0.60627 Ha
35 - 2 - -0.58487 Ha
36 - 2 - -0.57901 Ha
37 - 2 - -0.56138 Ha
38 - 2 - -0.55751 Ha
39 - 2 - -0.52316 Ha
40 - 2 - -0.50545 Ha
41 - 2 - -0.49445 Ha
42 - 2 - -0.49106 Ha
43 - 2 - -0.48478 Ha
44 - 2 - -0.47258 Ha
45 - 0 - -0.27564 Ha
46 - 0 - -0.21288 Ha
47 - 0 - -0.08477 Ha
48 - 0 - -0.05092 Ha
49 - 0 - -0.04069 Ha
50 - 0 - -0.0303 Ha
51 - 0 - -0.02273 Ha
52 - 0 - -0.01802 Ha
53 - 0 - -0.00878 Ha
54 - 0 - 0.00193 Ha
55 - 0 - 0.00737 Ha
56 - 0 - 0.01571 Ha
57 - 0 - 0.02189 Ha
58 - 0 - 0.03708 Ha
59 - 0 - 0.04385 Ha
60 - 0 - 0.04906 Ha
61 - 0 - 0.07785 Ha
62 - 0 - 0.08954 Ha
63 - 0 - 0.09507 Ha
64 - 0 - 0.12451 Ha
65 - 0 - 0.13865 Ha
66 - 0 - 0.17378 Ha
67 - 0 - 0.22954 Ha
68 - 0 - 0.24467 Ha
69 - 0 - 0.24729 Ha
70 - 0 - 0.26486 Ha
71 - 0 - 0.29559 Ha
72 - 0 - 0.3076 Ha
73 - 0 - 0.31691 Ha
74 - 0 - 0.33437 Ha
75 - 0 - 0.34043 Ha
76 - 0 - 0.34951 Ha
77 - 0 - 0.37927 Ha
78 - 0 - 0.4085 Ha
79 - 0 - 0.44563 Ha
80 - 0 - 0.46364 Ha
81 - 0 - 0.47636 Ha
82 - 0 - 0.48536 Ha
83 - 0 - 0.50012 Ha
84 - 0 - 0.5325 Ha
85 - 0 - 0.5521 Ha
86 - 0 - 0.57555 Ha
87 - 0 - 0.57995 Ha
88 - 0 - 0.59943 Ha
89 - 0 - 0.61575 Ha
90 - 0 - 0.62381 Ha
91 - 0 - 0.66459 Ha
92 - 0 - 0.6807 Ha
93 - 0 - 0.68685 Ha
94 - 0 - 0.70076 Ha
95 - 0 - 0.70886 Ha
96 - 0 - 0.72125 Ha
97 - 0 - 0.74763 Ha
98 - 0 - 0.75288 Ha
99 - 0 - 0.75939 Ha
100 - 0 - 0.7694 Ha
101 - 0 - 0.7823 Ha
102 - 0 - 0.79766 Ha
103 - 0 - 0.80605 Ha
104 - 0 - 0.82396 Ha
105 - 0 - 0.84946 Ha
106 - 0 - 0.90985 Ha
107 - 0 - 0.97464 Ha
108 - 0 - 1.01897 Ha
109 - 0 - 1.09343 Ha
110 - 0 - 1.15054 Ha
111 - 0 - 1.19529 Ha
112 - 0 - 1.2354 Ha
113 - 0 - 1.2986 Ha
114 - 0 - 1.32344 Ha
115 - 0 - 1.34482 Ha
116 - 0 - 1.42203 Ha
117 - 0 - 1.45424 Ha
118 - 0 - 1.50894 Ha
119 - 0 - 1.55432 Ha
120 - 0 - 1.56504 Ha
121 - 0 - 1.60218 Ha
122 - 0 - 1.65341 Ha
123 - 0 - 1.68281 Ha
124 - 0 - 1.7264 Ha
125 - 0 - 1.73061 Ha
126 - 0 - 1.7532 Ha
127 - 0 - 1.76607 Ha
128 - 0 - 1.80232 Ha
129 - 0 - 1.81925 Ha
130 - 0 - 1.82073 Ha
131 - 0 - 1.91554 Ha
132 - 0 - 1.95633 Ha
133 - 0 - 1.97338 Ha
134 - 0 - 2.00633 Ha
135 - 0 - 2.03189 Ha
136 - 0 - 2.06202 Ha
137 - 0 - 2.10441 Ha
138 - 0 - 2.15193 Ha
139 - 0 - 2.17769 Ha
140 - 0 - 2.19569 Ha
141 - 0 - 2.22799 Ha
142 - 0 - 2.23649 Ha
143 - 0 - 2.25997 Ha
144 - 0 - 2.36289 Ha
145 - 0 - 2.4037 Ha
146 - 0 - 2.4514 Ha
147 - 0 - 2.49366 Ha
148 - 0 - 2.51166 Ha
149 - 0 - 2.6601 Ha
150 - 0 - 2.69851 Ha
151 - 0 - 3.9183 Ha
152 - 0 - 4.02749 Ha
153 - 0 - 4.07377 Ha
154 - 0 - 4.16812 Ha
155 - 0 - 4.30105 Ha
156 - 0 - 4.3475 Ha
157 - 0 - 4.41215 Ha
158 - 0 - 8.47426 Ha
159 - 0 - 73.98342 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.48032  
2 C -0.50169  
3 C -0.20230  
4 C 0.19774  
5 C -0.52578  
6 C -0.47203  
7 H 0.28086  
8 H 0.25225  
9 H 0.30822  
10 H 0.29514  
11 C -0.73276  
12 H 0.28074  
13 H 0.29414  
14 H 0.30401  
15 Br 0.27371  
16 H 0.31091  
17 H 0.28798  
18 H 0.29397  
19 H 0.25317  
20 H 0.28203  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994080 - -10.341154158 Hartree
2 C1 Val(2s) 1.043798436 - -0.318780014 Hartree
3 C1 Ryd(3s) 0.000522013 - 1.290612968 Hartree
4 C1 Ryd(4s) 0.000040300 - 4.121848163 Hartree
5 C1 Val(2p) 1.208774742 - -0.231885535 Hartree
6 C1 Ryd(3p) 0.004377766 - 0.677146236 Hartree
7 C1 Val(2p) 1.119370705 - -0.213995327 Hartree
8 C1 Ryd(3p) 0.002320357 - 0.512174677 Hartree
9 C1 Val(2p) 1.094956753 - -0.211968227 Hartree
10 C1 Ryd(3p) 0.002137718 - 0.539695554 Hartree
11 C1 Ryd(3d) 0.001102021 - 1.969536993 Hartree
12 C1 Ryd(3d) 0.001099440 - 2.007665355 Hartree
13 C1 Ryd(3d) 0.000608699 - 1.882683702 Hartree
14 C1 Ryd(3d) 0.000557259 - 1.896594479 Hartree
15 C1 Ryd(3d) 0.000662403 - 1.934600924 Hartree
16 C2 Cor(1s) 1.999993908 - -10.368133849 Hartree
17 C2 Val(2s) 1.044663598 - -0.343861286 Hartree
18 C2 Ryd(3s) 0.000906135 - 1.264681450 Hartree
19 C2 Ryd(4s) 0.000046392 - 4.147495851 Hartree
20 C2 Val(2p) 1.085839007 - -0.241856459 Hartree
21 C2 Ryd(3p) 0.002908446 - 0.533820169 Hartree
22 C2 Val(2p) 1.191330246 - -0.255470797 Hartree
23 C2 Ryd(3p) 0.004015822 - 0.622091075 Hartree
24 C2 Val(2p) 1.164694874 - -0.247258843 Hartree
25 C2 Ryd(3p) 0.003113396 - 0.493128819 Hartree
26 C2 Ryd(3d) 0.001188471 - 2.017247704 Hartree
27 C2 Ryd(3d) 0.000891405 - 2.028167181 Hartree
28 C2 Ryd(3d) 0.000831928 - 1.799803036 Hartree
29 C2 Ryd(3d) 0.000417247 - 1.813066065 Hartree
30 C2 Ryd(3d) 0.000845846 - 1.952613056 Hartree
31 C3 Cor(1s) 1.999993556 - -10.455875729 Hartree
32 C3 Val(2s) 1.047512881 - -0.411938062 Hartree
33 C3 Ryd(3s) 0.002485540 - 1.052126973 Hartree
34 C3 Ryd(4s) 0.000042604 - 4.092322265 Hartree
35 C3 Val(2p) 1.021703780 - -0.322767421 Hartree
36 C3 Ryd(3p) 0.003569467 - 0.569740955 Hartree
37 C3 Val(2p) 1.023383964 - -0.298321336 Hartree
38 C3 Ryd(3p) 0.003817359 - 0.484372503 Hartree
39 C3 Val(2p) 1.087985672 - -0.320719781 Hartree
40 C3 Ryd(3p) 0.005362241 - 0.666225129 Hartree
41 C3 Ryd(3d) 0.000729599 - 1.911201747 Hartree
42 C3 Ryd(3d) 0.002444003 - 1.829581063 Hartree
43 C3 Ryd(3d) 0.001108295 - 1.917832882 Hartree
44 C3 Ryd(3d) 0.001084183 - 1.814378862 Hartree
45 C3 Ryd(3d) 0.001078744 - 1.800449325 Hartree
46 C4 Cor(1s) 1.999994588 - -10.481379303 Hartree
47 C4 Val(2s) 0.973720960 - -0.387586185 Hartree
48 C4 Ryd(3s) 0.002260767 - 0.936409888 Hartree
49 C4 Ryd(4s) 0.000047956 - 4.165073631 Hartree
50 C4 Val(2p) 0.895200113 - -0.309386686 Hartree
51 C4 Ryd(3p) 0.004461710 - 0.665540564 Hartree
52 C4 Val(2p) 0.966402093 - -0.285449064 Hartree
53 C4 Ryd(3p) 0.005003100 - 0.697534455 Hartree
54 C4 Val(2p) 0.946527778 - -0.300934919 Hartree
55 C4 Ryd(3p) 0.003424603 - 0.600528002 Hartree
56 C4 Ryd(3d) 0.001522506 - 1.910555256 Hartree
57 C4 Ryd(3d) 0.000748703 - 1.953064855 Hartree
58 C4 Ryd(3d) 0.001223196 - 1.982575648 Hartree
59 C4 Ryd(3d) 0.000866485 - 1.896088656 Hartree
60 C4 Ryd(3d) 0.000858927 - 1.779581486 Hartree
61 C5 Cor(1s) 1.999993971 - -10.375626423 Hartree
62 C5 Val(2s) 1.044889355 - -0.351727359 Hartree
63 C5 Ryd(3s) 0.000836711 - 1.291860608 Hartree
64 C5 Ryd(4s) 0.000042891 - 4.127997258 Hartree
65 C5 Val(2p) 1.072009869 - -0.242606138 Hartree
66 C5 Ryd(3p) 0.001921108 - 0.513429218 Hartree
67 C5 Val(2p) 1.230766459 - -0.269345382 Hartree
68 C5 Ryd(3p) 0.005142159 - 0.625721614 Hartree
69 C5 Val(2p) 1.164122224 - -0.264014097 Hartree
70 C5 Ryd(3p) 0.001839849 - 0.499813815 Hartree
71 C5 Ryd(3d) 0.000595975 - 1.957404171 Hartree
72 C5 Ryd(3d) 0.001435588 - 2.025446888 Hartree
73 C5 Ryd(3d) 0.000215520 - 1.768141103 Hartree
74 C5 Ryd(3d) 0.001245746 - 1.892808616 Hartree
75 C5 Ryd(3d) 0.000720197 - 1.940255654 Hartree
76 C6 Cor(1s) 1.999994030 - -10.345047630 Hartree
77 C6 Val(2s) 1.045185281 - -0.322690124 Hartree
78 C6 Ryd(3s) 0.000560473 - 1.304197594 Hartree
79 C6 Ryd(4s) 0.000037702 - 4.120575265 Hartree
80 C6 Val(2p) 1.108773050 - -0.218915580 Hartree
81 C6 Ryd(3p) 0.001936718 - 0.505537047 Hartree
82 C6 Val(2p) 1.042122657 - -0.203327257 Hartree
83 C6 Ryd(3p) 0.001836111 - 0.497569844 Hartree
84 C6 Val(2p) 1.262488020 - -0.241794899 Hartree
85 C6 Ryd(3p) 0.005121443 - 0.740785541 Hartree
86 C6 Ryd(3d) 0.000821345 - 2.024738099 Hartree
87 C6 Ryd(3d) 0.001314752 - 2.002891217 Hartree
88 C6 Ryd(3d) 0.000597102 - 1.843999392 Hartree
89 C6 Ryd(3d) 0.000452053 - 1.905210577 Hartree
90 C6 Ryd(3d) 0.000793166 - 1.913073486 Hartree
91 H7 Val(1s) 0.718325244 - -0.015835433 Hartree
92 H7 Ryd(2s) 0.000818595 - 0.509001287 Hartree
93 H8 Val(1s) 0.746363050 - -0.039463921 Hartree
94 H8 Ryd(2s) 0.001383340 - 0.524928826 Hartree
95 H9 Val(1s) 0.690656060 - -0.055368885 Hartree
96 H9 Ryd(2s) 0.001119826 - 0.510415661 Hartree
97 H10 Val(1s) 0.703917931 - -0.054448506 Hartree
98 H10 Ryd(2s) 0.000943309 - 0.511847422 Hartree
99 C11 Cor(1s) 1.999994276 - -10.374434301 Hartree
100 C11 Val(2s) 1.111504274 - -0.381149867 Hartree
101 C11 Ryd(3s) 0.000543668 - 1.101108226 Hartree
102 C11 Ryd(4s) 0.000026189 - 4.066056760 Hartree
103 C11 Val(2p) 1.219213424 - -0.275571014 Hartree
104 C11 Ryd(3p) 0.002088786 - 0.467245408 Hartree
105 C11 Val(2p) 1.120087693 - -0.263882450 Hartree
106 C11 Ryd(3p) 0.002882327 - 0.393452627 Hartree
107 C11 Val(2p) 1.269219070 - -0.283359738 Hartree
108 C11 Ryd(3p) 0.002796264 - 0.485809785 Hartree
109 C11 Ryd(3d) 0.001105306 - 1.963404690 Hartree
110 C11 Ryd(3d) 0.001354256 - 1.943448100 Hartree
111 C11 Ryd(3d) 0.000887079 - 1.900588470 Hartree
112 C11 Ryd(3d) 0.000376764 - 1.776345116 Hartree
113 C11 Ryd(3d) 0.000676082 - 1.769463999 Hartree
114 H12 Val(1s) 0.718534504 - -0.057748334 Hartree
115 H12 Ryd(2s) 0.000722041 - 0.504723580 Hartree
116 H13 Val(1s) 0.705300222 - -0.054623965 Hartree
117 H13 Ryd(2s) 0.000556015 - 0.500589569 Hartree
118 H14 Val(1s) 0.695298406 - -0.076984285 Hartree
119 H14 Ryd(2s) 0.000686646 - 0.507498454 Hartree
120 Br15 Cor(1s) 2.000000000 - -475.232016165 Hartree
121 Br15 Cor(2s) 1.999999916 - -50.649648574 Hartree
122 Br15 Cor(3s) 1.999846266 - -28.082936895 Hartree
123 Br15 Val(4s) 1.911241053 - -0.927437773 Hartree
124 Br15 Ryd(5s) 0.001003770 - 0.420309350 Hartree
125 Br15 Ryd(6s) 0.000034958 - 2.662348230 Hartree
126 Br15 Ryd(8s) 0.000005970 - 42.411677551 Hartree
127 Br15 Ryd(7s) 0.000000504 - 38.594872308 Hartree
128 Br15 Cor(3p) 1.999999781 - -22.971999668 Hartree
129 Br15 Cor(2p) 1.999976096 - -40.368037998 Hartree
130 Br15 Val(4p) 1.541869665 - -0.458777987 Hartree
131 Br15 Ryd(5p) 0.001025920 - 0.520416873 Hartree
132 Br15 Cor(3p) 1.999999878 - -22.970011369 Hartree
133 Br15 Cor(2p) 1.999985697 - -40.367208782 Hartree
134 Br15 Val(4p) 1.661509915 - -0.467019574 Hartree
135 Br15 Ryd(5p) 0.000751330 - 0.436740485 Hartree
136 Br15 Cor(3p) 1.999999855 - -22.970815489 Hartree
137 Br15 Cor(2p) 1.999988275 - -40.367562369 Hartree
138 Br15 Val(4p) 1.597616569 - -0.459799320 Hartree
139 Br15 Ryd(5p) 0.000982296 - 0.405158812 Hartree
140 Br15 Cor(3d) 1.999993878 - -2.855570637 Hartree
141 Br15 Ryd(4d) 0.002842177 - 0.630866993 Hartree
142 Br15 Cor(3d) 1.999992671 - -2.856329006 Hartree
143 Br15 Ryd(4d) 0.003411914 - 0.668570579 Hartree
144 Br15 Cor(3d) 1.999996916 - -2.854479322 Hartree
145 Br15 Ryd(4d) 0.001397866 - 0.413636241 Hartree
146 Br15 Cor(3d) 1.999996170 - -2.855536569 Hartree
147 Br15 Ryd(4d) 0.001510426 - 0.519591265 Hartree
148 Br15 Cor(3d) 1.999996623 - -2.855307378 Hartree
149 Br15 Ryd(4d) 0.001318099 - 0.544343310 Hartree
150 H16 Val(1s) 0.687900829 - -0.052996423 Hartree
151 H16 Ryd(2s) 0.001190692 - 0.410215894 Hartree
152 H17 Val(1s) 0.710628994 - -0.060914569 Hartree
153 H17 Ryd(2s) 0.001391686 - 0.519735032 Hartree
154 H18 Val(1s) 0.705056337 - -0.035467614 Hartree
155 H18 Ryd(2s) 0.000974270 - 0.495529989 Hartree
156 H19 Val(1s) 0.745422908 - -0.037992269 Hartree
157 H19 Ryd(2s) 0.001407023 - 0.541300163 Hartree
158 H20 Val(1s) 0.717144139 - -0.013295367 Hartree
159 H20 Ryd(2s) 0.000821706 - 0.514139444 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994080 - -10.341154158 Hartree
2 CR(1)C2 s(100.00%) 1.999993908 - -10.368133849 Hartree
3 CR(1)C3 s(100.00%) 1.999993556 - -10.455875729 Hartree
4 CR(1)C4 s(100.00%) 1.999994588 - -10.481379303 Hartree
5 CR(1)C5 s(100.00%) 1.999993971 - -10.375626423 Hartree
6 CR(1)C6 s(100.00%) 1.999994030 - -10.345047630 Hartree
7 CR(1)C11 s(100.00%) 1.999994276 - -10.374434301 Hartree
8 CR(1)Br15 s(100.00%) 2.000000000 - -475.232016165 Hartree
9 CR(2)Br15 s(100.00%) 1.999999916 - -50.649648574 Hartree
10 CR(3)Br15 s(100.00%) 1.999846266 - -28.082936895 Hartree
11 CR(4)Br15 s(0.00%)p1.00(100.00%) 1.999999781 - -22.971999668 Hartree
12 CR(5)Br15 s(0.00%)p1.00(100.00%) 1.999976096 - -40.368037998 Hartree
13 CR(6)Br15 s(0.00%)p1.00(100.00%) 1.999999878 - -22.970011369 Hartree
14 CR(7)Br15 s(0.00%)p1.00(100.00%) 1.999985697 - -40.367208782 Hartree
15 CR(8)Br15 s(0.00%)p1.00(100.00%) 1.999999855 - -22.970815489 Hartree
16 CR(9)Br15 s(0.00%)p1.00(100.00%) 1.999988275 - -40.367562369 Hartree
17 CR(10)Br15 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999993878 - -2.855570637 Hartree
18 CR(11)Br15 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999992671 - -2.856329006 Hartree
19 CR(12)Br15 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996916 - -2.854479322 Hartree
20 CR(13)Br15 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996170 - -2.855536569 Hartree
21 CR(14)Br15 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996623 - -2.855307378 Hartree
22 LP(1)Br15 s(91.31%)p0.10(8.69%)d0.00(0.00%) 1.996545708 - -0.905731138 Hartree
23 LP(2)Br15 s(0.06%)p99.99(99.89%)d0.97(0.06%) 1.982843163 - -0.481342088 Hartree
24 BD(1)C1(C2) 1s(25.69%)p2.89(74.25%)d0.00(0.06%) 0.960580644 - -0.213385217 Hartree
25 BD(1)C2(C1) 2s(28.46%)p2.51(71.50%)d0.00(0.04%) 1.036014866 - -0.242752172 Hartree
26 BD(1)C1(C6) 1s(26.79%)p2.73(73.15%)d0.00(0.05%) 0.994528875 - -0.215525701 Hartree
27 BD(1)C6(C1) 6s(27.35%)p2.65(72.60%)d0.00(0.05%) 1.002384471 - -0.218746816 Hartree
28 BD(1)C1(H19) 1s(23.36%)p3.28(76.55%)d0.00(0.09%) 1.249344209 - -0.266851449 Hartree
29 BD(1)H19(C1) 19s(100.00%) 0.745417298 - -0.036377585 Hartree
30 BD(1)C1(H20) 1s(24.09%)p3.15(75.83%)d0.00(0.08%) 1.268867956 - -0.263782303 Hartree
31 BD(1)H20(C1) 20s(100.00%) 0.717142679 - -0.012444160 Hartree
32 BD(1)C2(C3) 2s(25.36%)p2.94(74.57%)d0.00(0.07%) 0.933591698 - -0.235051485 Hartree
33 BD(1)C3(C2) 3s(34.12%)p1.93(65.83%)d0.00(0.05%) 1.071860935 - -0.300533532 Hartree
34 BD(1)C2(H17) 2s(22.12%)p3.52(77.79%)d0.00(0.09%) 1.246927161 - -0.297563901 Hartree
35 BD(1)H17(C2) 17s(100.00%) 0.710621988 - -0.059071242 Hartree
36 BD(1)C2(H18) 2s(24.04%)p3.16(75.88%)d0.00(0.08%) 1.276527808 - -0.294149166 Hartree
37 BD(1)H18(C2) 18s(100.00%) 0.705053894 - -0.034360927 Hartree
38 BD(1)C3(C4) 3s(30.11%)p2.32(69.79%)d0.00(0.11%) 0.994781070 - -0.295829838 Hartree
39 BD(1)C4(C3) 4s(31.28%)p2.19(68.64%)d0.00(0.08%) 1.015817016 - -0.307204644 Hartree
40 BD(1)C3(Br15) 3s(6.98%)p13.30(92.85%)d0.02(0.17%) 0.813086005 - -0.380149695 Hartree
41 BD(1)Br15(C3) 15s(6.36%)p14.65(93.25%)d0.06(0.39%) 1.262895261 - -0.455332226 Hartree
42 BD(1)C3(H16) 3s(28.92%)p2.45(70.99%)d0.00(0.09%) 1.309732993 - -0.362203499 Hartree
43 BD(1)H16(C3) 16s(100.00%) 0.687889471 - -0.050644181 Hartree
44 BD(1)C4(C5) 4s(33.36%)p2.00(66.59%)d0.00(0.05%) 1.068170605 - -0.307588936 Hartree
45 BD(1)C5(C4) 5s(25.96%)p2.85(73.96%)d0.00(0.08%) 0.940191213 - -0.245553529 Hartree
46 BD(1)C4(C11) 4s(33.76%)p1.96(66.18%)d0.00(0.05%) 1.063949033 - -0.307837795 Hartree
47 BD(1)C11(C4) 11s(27.90%)p2.58(72.02%)d0.00(0.08%) 0.936392165 - -0.245882697 Hartree
48 BD(1)C4(Br15) 4s(1.90%)p51.53(97.92%)d0.09(0.18%) 0.636995413 - -0.348510419 Hartree
49 BD(1)Br15(C4) 15s(2.27%)p43.00(97.49%)d0.11(0.25%) 1.479565034 - -0.463046937 Hartree
50 BD(1)C5(C6) 5s(28.61%)p2.49(71.34%)d0.00(0.04%) 1.045777688 - -0.253781089 Hartree
51 BD(1)C6(C5) 6s(25.43%)p2.93(74.51%)d0.00(0.06%) 0.946311544 - -0.217015817 Hartree
52 BD(1)C5(H9) 5s(22.26%)p3.49(77.65%)d0.00(0.09%) 1.267222459 - -0.307255006 Hartree
53 BD(1)H9(C5) 9s(100.00%) 0.690652683 - -0.054054059 Hartree
54 BD(1)C5(H10) 5s(23.15%)p3.32(76.76%)d0.00(0.09%) 1.264442830 - -0.303007717 Hartree
55 BD(1)H10(C5) 10s(100.00%) 0.703916079 - -0.053496049 Hartree
56 BD(1)C6(H7) 6s(24.10%)p3.15(75.82%)d0.00(0.08%) 1.268330825 - -0.266273132 Hartree
57 BD(1)H7(C6) 7s(100.00%) 0.718324059 - -0.015072371 Hartree
58 BD(1)C6(H8) 6s(23.07%)p3.33(76.84%)d0.00(0.09%) 1.247699252 - -0.267721314 Hartree
59 BD(1)H8(C6) 8s(100.00%) 0.746358828 - -0.038068892 Hartree
60 BD(1)C11(H12) 11s(25.26%)p2.96(74.66%)d0.00(0.08%) 1.271781879 - -0.310077372 Hartree
61 BD(1)H12(C11) 12s(100.00%) 0.718534071 - -0.057292277 Hartree
62 BD(1)C11(H13) 11s(24.43%)p3.09(75.49%)d0.00(0.08%) 1.274119297 - -0.310736502 Hartree
63 BD(1)H13(C11) 13s(100.00%) 0.705299936 - -0.054247340 Hartree
64 BD(1)C11(H14) 11s(22.40%)p3.46(77.51%)d0.00(0.09%) 1.244735025 - -0.315730785 Hartree
65 BD(1)H14(C11) 14s(100.00%) 0.695297318 - -0.076256818 Hartree
66 RY(1)C1 s(2.74%)p33.37(91.59%)d2.06(5.66%) 0.003899028 - 0.906069096 Hartree
67 RY(2)C1 s(0.58%)p99.99(81.85%)d30.34(17.57%) 0.001547335 - 0.777874694 Hartree
68 RY(3)C1 s(1.27%)p71.10(89.98%)d6.92(8.76%) 0.000935532 - 0.636967351 Hartree
69 RY(4)C1 s(65.99%)p0.03(1.91%)d0.49(32.10%) 0.000316911 - 1.700886941 Hartree
70 RY(5)C1 s(7.57%)p0.14(1.04%)d12.08(91.39%) 0.000157002 - 1.788924048 Hartree
71 RY(6)C1 s(1.32%)p6.29(8.29%)d68.55(90.39%) 0.000083058 - 1.927947071 Hartree
72 RY(7)C1 s(16.43%)p0.61(10.02%)d4.48(73.55%) 0.000046641 - 2.146705235 Hartree
73 RY(8)C1 s(5.83%)p0.65(3.80%)d15.51(90.37%) 0.000013730 - 1.887371317 Hartree
74 RY(9)C1 s(33.55%)p0.27(9.02%)d1.71(57.43%) 0.000006579 - 1.781520891 Hartree
75 RY(10)C1 s(64.80%)p0.04(2.71%)d0.50(32.49%) 0.000001115 - 3.261207976 Hartree
76 RY(1)C2 s(1.60%)p57.47(92.05%)d3.96(6.35%) 0.003866215 - 0.816312236 Hartree
77 RY(2)C2 s(0.32%)p99.99(95.76%)d12.32(3.92%) 0.003029248 - 0.634027700 Hartree
78 RY(3)C2 s(5.00%)p13.76(68.85%)d5.23(26.15%) 0.000846647 - 0.913693037 Hartree
79 RY(4)C2 s(73.85%)p0.17(12.74%)d0.18(13.40%) 0.000484553 - 1.331702582 Hartree
80 RY(5)C2 s(4.52%)p0.48(2.16%)d20.63(93.31%) 0.000180181 - 1.762423703 Hartree
81 RY(6)C2 s(4.70%)p2.57(12.09%)d17.72(83.22%) 0.000148158 - 1.917169731 Hartree
82 RY(7)C2 s(17.60%)p0.18(3.09%)d4.51(79.31%) 0.000048447 - 2.248865598 Hartree
83 RY(8)C2 s(17.24%)p0.25(4.30%)d4.55(78.46%) 0.000017092 - 2.280771231 Hartree
84 RY(9)C2 s(15.93%)p0.53(8.43%)d4.75(75.64%) 0.000006049 - 1.705808094 Hartree
85 RY(10)C2 s(59.25%)p0.01(0.80%)d0.67(39.95%) 0.000004690 - 3.042409835 Hartree
86 RY(1)C3 s(0.65%)p99.99(94.07%)d8.18(5.29%) 0.005014019 - 0.811137152 Hartree
87 RY(2)C3 s(15.88%)p4.32(68.61%)d0.98(15.51%) 0.003584345 - 0.722337469 Hartree
88 RY(3)C3 s(0.30%)p99.99(73.05%)d88.76(26.65%) 0.002153221 - 0.874474613 Hartree
89 RY(4)C3 s(33.69%)p0.15(5.22%)d1.81(61.09%) 0.000721967 - 1.427220697 Hartree
90 RY(5)C3 s(16.44%)p1.49(24.55%)d3.59(59.01%) 0.000703099 - 1.384035042 Hartree
91 RY(6)C3 s(4.13%)p1.72(7.11%)d21.50(88.77%) 0.000368915 - 1.836424982 Hartree
92 RY(7)C3 s(33.10%)p0.14(4.76%)d1.88(62.14%) 0.000206693 - 1.988753021 Hartree
93 RY(8)C3 s(3.95%)p4.61(18.18%)d19.73(77.87%) 0.000071999 - 1.627608129 Hartree
94 RY(9)C3 s(0.49%)p9.92(4.88%)d99.99(94.62%) 0.000018914 - 1.750509314 Hartree
95 RY(10)C3 s(91.25%)p0.00(0.11%)d0.09(8.64%) 0.000004159 - 3.700701249 Hartree
96 RY(1)C4 s(16.39%)p4.74(77.66%)d0.36(5.96%) 0.007100641 - 0.683629383 Hartree
97 RY(2)C4 s(0.75%)p99.99(95.48%)d5.04(3.77%) 0.004274999 - 0.837029380 Hartree
98 RY(3)C4 s(2.41%)p39.24(94.72%)d1.19(2.87%) 0.002766721 - 0.679897222 Hartree
99 RY(4)C4 s(24.69%)p0.21(5.07%)d2.84(70.24%) 0.001043444 - 1.539977543 Hartree
100 RY(5)C4 s(17.29%)p0.49(8.55%)d4.29(74.17%) 0.000788699 - 1.675752671 Hartree
101 RY(6)C4 s(2.51%)p0.93(2.34%)d37.97(95.16%) 0.000589611 - 1.753049727 Hartree
102 RY(7)C4 s(17.73%)p0.34(5.97%)d4.30(76.30%) 0.000469015 - 1.769281257 Hartree
103 RY(8)C4 s(21.96%)p0.22(4.86%)d3.33(73.18%) 0.000281684 - 1.970176787 Hartree
104 RY(9)C4 s(34.16%)p0.17(5.91%)d1.75(59.93%) 0.000018636 - 2.440187274 Hartree
105 RY(10)C4 s(61.82%)p0.00(0.11%)d0.62(38.07%) 0.000003380 - 3.225756137 Hartree
106 RY(1)C5 s(0.64%)p99.99(95.48%)d6.06(3.88%) 0.004824000 - 0.750804242 Hartree
107 RY(2)C5 s(3.82%)p21.38(81.64%)d3.81(14.54%) 0.001711087 - 0.806218896 Hartree
108 RY(3)C5 s(0.76%)p99.99(80.00%)d25.44(19.24%) 0.000823944 - 0.784158911 Hartree
109 RY(4)C5 s(80.85%)p0.07(5.93%)d0.16(13.22%) 0.000410602 - 1.522745556 Hartree
110 RY(5)C5 s(0.29%)p13.52(3.89%)d99.99(95.83%) 0.000183885 - 1.687786794 Hartree
111 RY(6)C5 s(8.98%)p1.61(14.49%)d8.53(76.54%) 0.000113051 - 1.827144939 Hartree
112 RY(7)C5 s(4.71%)p1.33(6.26%)d18.89(89.03%) 0.000042172 - 1.939627428 Hartree
113 RY(8)C5 s(13.08%)p0.40(5.19%)d6.25(81.74%) 0.000025231 - 2.172579976 Hartree
114 RY(9)C5 s(9.58%)p0.36(3.43%)d9.09(86.99%) 0.000012077 - 1.912187104 Hartree
115 RY(10)C5 s(77.31%)p0.05(3.98%)d0.24(18.71%) 0.000003412 - 3.221529463 Hartree
116 RY(1)C6 s(2.07%)p44.45(92.19%)d2.76(5.73%) 0.004294177 - 0.916836688 Hartree
117 RY(2)C6 s(0.31%)p99.99(82.48%)d54.79(17.21%) 0.001535274 - 0.768318770 Hartree
118 RY(3)C6 s(1.12%)p79.06(88.18%)d9.60(10.70%) 0.000872408 - 0.670309631 Hartree
119 RY(4)C6 s(82.41%)p0.03(2.85%)d0.18(14.74%) 0.000309121 - 1.653244249 Hartree
120 RY(5)C6 s(2.58%)p0.86(2.23%)d36.86(95.19%) 0.000174400 - 1.725059491 Hartree
121 RY(6)C6 s(1.53%)p4.72(7.24%)d59.44(91.22%) 0.000094631 - 1.974059751 Hartree
122 RY(7)C6 s(22.39%)p0.55(12.31%)d2.92(65.30%) 0.000017974 - 2.198023937 Hartree
123 RY(8)C6 s(7.26%)p0.88(6.36%)d11.90(86.38%) 0.000010592 - 1.974836987 Hartree
124 RY(9)C6 s(25.68%)p0.06(1.42%)d2.84(72.90%) 0.000004724 - 1.955150988 Hartree
125 RY(10)C6 s(54.71%)p0.09(4.95%)d0.74(40.34%) 0.000000482 - 3.005766789 Hartree
126 RY(1)H7 s(100.00%) 0.000819780 - 0.508238225 Hartree
127 RY(1)H8 s(100.00%) 0.001387562 - 0.523533796 Hartree
128 RY(1)H9 s(100.00%) 0.001123203 - 0.509100835 Hartree
129 RY(1)H10 s(100.00%) 0.000945161 - 0.510894964 Hartree
130 RY(1)C11 s(1.38%)p69.50(95.89%)d1.98(2.73%) 0.003939421 - 0.576516497 Hartree
131 RY(2)C11 s(1.58%)p57.49(90.68%)d4.91(7.75%) 0.001213109 - 0.624832649 Hartree
132 RY(3)C11 s(22.39%)p3.27(73.21%)d0.20(4.40%) 0.000332278 - 0.620431897 Hartree
133 RY(4)C11 s(37.29%)p0.37(13.75%)d1.31(48.96%) 0.000142005 - 1.610173607 Hartree
134 RY(5)C11 s(11.74%)p0.55(6.45%)d6.97(81.81%) 0.000074261 - 1.983292007 Hartree
135 RY(6)C11 s(19.98%)p0.25(5.03%)d3.75(74.99%) 0.000015123 - 2.159184463 Hartree
136 RY(7)C11 s(38.75%)p0.19(7.48%)d1.39(53.77%) 0.000007227 - 1.714137964 Hartree
137 RY(8)C11 s(7.93%)p0.27(2.18%)d11.34(89.89%) 0.000004914 - 1.850470991 Hartree
138 RY(9)C11 s(14.73%)p0.04(0.59%)d5.75(84.68%) 0.000002473 - 2.078896226 Hartree
139 RY(10)C11 s(44.23%)p0.11(5.08%)d1.15(50.68%) 0.000002007 - 2.627451165 Hartree
140 RY(1)H12 s(100.00%) 0.000722475 - 0.504267524 Hartree
141 RY(1)H13 s(100.00%) 0.000556301 - 0.500212944 Hartree
142 RY(1)H14 s(100.00%) 0.000687734 - 0.506770987 Hartree
143 RY(1)Br15 s(21.37%)p1.54(32.94%)d2.14(45.70%) 0.002061663 - 0.365283219 Hartree
144 RY(2)Br15 s(4.52%)p10.45(47.27%)d10.65(48.20%) 0.001031843 - 0.429798132 Hartree
145 RY(3)Br15 s(8.05%)p4.60(37.04%)d6.82(54.92%) 0.000873543 - 0.391486288 Hartree
146 RY(4)Br15 s(10.82%)p1.19(12.86%)d7.06(76.32%) 0.000288546 - 0.851730131 Hartree
147 RY(5)Br15 s(4.76%)p1.41(6.73%)d18.58(88.50%) 0.000203017 - 0.660993288 Hartree
148 RY(6)Br15 s(1.42%)p10.79(15.27%)d58.84(83.31%) 0.000101357 - 1.318822733 Hartree
149 RY(7)Br15 s(31.77%)p1.72(54.49%)d0.43(13.74%) 0.000064709 - 0.613375259 Hartree
150 RY(8)Br15 s(97.76%)p0.02(1.64%)d0.01(0.60%) 0.000028744 - 5.654160032 Hartree
151 RY(9)Br15 s(9.28%)p5.19(48.15%)d4.58(42.56%) 0.000010960 - 0.640959759 Hartree
152 RY(10)Br15 s(12.49%)p3.46(43.20%)d3.55(44.30%) 0.000007356 - 0.886710168 Hartree
153 RY(11)Br15 s(97.96%)p0.01(0.97%)d0.01(1.07%) 0.000001326 - 42.413343715 Hartree
154 RY(12)Br15 s(99.79%)p0.00(0.13%)d0.00(0.08%) 0.000000201 - 33.994287008 Hartree
155 RY(1)H16 s(100.00%) 0.001202051 - 0.407863651 Hartree
156 RY(1)H17 s(100.00%) 0.001398692 - 0.517891705 Hartree
157 RY(1)H18 s(100.00%) 0.000976713 - 0.494423302 Hartree
158 RY(1)H19 s(100.00%) 0.001412633 - 0.539685478 Hartree
159 RY(1)H20 s(100.00%) 0.000823166 - 0.513288237 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 160 1.999994080 - -10.341154158 Hartree
2 CR(1)C2 161 1.999993908 - -10.368133849 Hartree
3 CR(1)C3 162 1.999993556 - -10.455875729 Hartree
4 CR(1)C4 163 1.999994588 - -10.481379303 Hartree
5 CR(1)C5 164 1.999993971 - -10.375626423 Hartree
6 CR(1)C6 165 1.999994030 - -10.345047630 Hartree
7 CR(1)C11 166 1.999994276 - -10.374434301 Hartree
8 CR(1)Br15 167 2.000000000 - -475.232016165 Hartree
9 CR(2)Br15 168 1.999999916 - -50.649648574 Hartree
10 CR(3)Br15 169 1.999846266 - -28.082936895 Hartree
11 CR(4)Br15 170 1.999999781 - -22.971999668 Hartree
12 CR(5)Br15 171 1.999976096 - -40.368037998 Hartree
13 CR(6)Br15 172 1.999999878 - -22.970011369 Hartree
14 CR(7)Br15 173 1.999985697 - -40.367208782 Hartree
15 CR(8)Br15 174 1.999999855 - -22.970815489 Hartree
16 CR(9)Br15 175 1.999988275 - -40.367562369 Hartree
17 CR(10)Br15 176 1.999993878 - -2.855570637 Hartree
18 CR(11)Br15 177 1.999992671 - -2.856329006 Hartree
19 CR(12)Br15 178 1.999996916 - -2.854479322 Hartree
20 CR(13)Br15 179 1.999996170 - -2.855536569 Hartree
21 CR(14)Br15 180 1.999996623 - -2.855307378 Hartree
22 LP(1)Br15 181 1.996545708 - -0.905731138 Hartree
23 LP(2)Br15 182 1.982843163 - -0.481342088 Hartree
24 BD(1)C1-C2 183, 184 1.983727363 - -0.678124691 Hartree
25 BD(1)C1-C6 185, 186 1.985235445 - -0.666153336 Hartree
26 BD(1)C1-H19 187, 188 1.980539781 - -0.612512372 Hartree
27 BD(1)C1-H20 189, 190 1.976907953 - -0.608032992 Hartree
28 BD(1)C2-C3 191, 192 1.984057395 - -0.748076167 Hartree
29 BD(1)C2-H17 193, 194 1.943034843 - -0.631291228 Hartree
30 BD(1)C2-H18 195, 196 1.971540788 - -0.634091658 Hartree
31 BD(1)C3-C4 197, 198 1.983163562 - -0.813862807 Hartree
32 BD(1)C3-Br15 199, 200 1.926048374 - -0.627845731 Hartree
33 BD(1)C3-H16 201, 202 1.981726819 - -0.706529907 Hartree
34 BD(1)C4-C5 203, 204 1.983046730 - -0.759326893 Hartree
35 BD(1)C4-C11 205, 206 1.986659987 - -0.772358732 Hartree
36 BD(1)C4-Br15 207, 208 1.893977252 - -0.545183388 Hartree
37 BD(1)C5-C6 209, 210 1.978840870 - -0.679838826 Hartree
38 BD(1)C5-H9 211, 212 1.946498670 - -0.641251217 Hartree
39 BD(1)C5-H10 213, 214 1.958079513 - -0.640800897 Hartree
40 BD(1)C6-H7 215, 216 1.978389583 - -0.610996814 Hartree
41 BD(1)C6-H8 217, 218 1.981819195 - -0.613120610 Hartree
42 BD(1)C11-H12 219, 220 1.985170205 - -0.655081397 Hartree
43 BD(1)C11-H13 221, 222 1.974204224 - -0.650481182 Hartree
44 BD(1)C11-H14 223, 224 1.932237256 - -0.648322139 Hartree
45 BD*(1)C1-C2 0.012868148 - 0.221987302 Hartree
46 BD*(1)C1-C6 0.011677901 - 0.231880818 Hartree
47 BD*(1)C1-H19 0.014221725 - 0.309283338 Hartree
48 BD*(1)C1-H20 0.009102681 - 0.331806529 Hartree
49 BD*(1)C2-C3 0.021395238 - 0.212491149 Hartree
50 BD*(1)C2-H17 0.014514306 - 0.274656085 Hartree
51 BD*(1)C2-H18 0.010040914 - 0.305581565 Hartree
52 BD*(1)C3-C4 0.027434524 - 0.210828325 Hartree
53 BD*(1)C3-Br15 0.149932892 - -0.207636191 Hartree
54 BD*(1)C3-H16 0.015895645 - 0.293682227 Hartree
55 BD*(1)C4-C5 0.025315088 - 0.206184428 Hartree
56 BD*(1)C4-C11 0.013681211 - 0.218638241 Hartree
57 BD*(1)C4-Br15 0.222583195 β -0.266373967 Hartree
58 BD*(1)C5-C6 0.013248362 β 0.209041920 Hartree
59 BD*(1)C5-H9 0.011376472 β 0.279942153 Hartree
60 BD*(1)C5-H10 0.010279396 β 0.284297131 Hartree
61 BD*(1)C6-H7 0.008265301 β 0.329651311 Hartree
62 BD*(1)C6-H8 0.012238884 β 0.307330404 Hartree
63 BD*(1)C11-H12 0.005145745 β 0.287711747 Hartree
64 BD*(1)C11-H13 0.005215009 β 0.285497340 Hartree
65 BD*(1)C11-H14 0.007795087 β 0.256334535 Hartree
66 RY(1)C1 225 0.003899028 β 0.906069096 Hartree
67 RY(2)C1 226 0.001547335 β 0.777874694 Hartree
68 RY(3)C1 227 0.000935532 β 0.636967351 Hartree
69 RY(4)C1 228 0.000316911 β 1.700886941 Hartree
70 RY(5)C1 229 0.000157002 β 1.788924048 Hartree
71 RY(6)C1 230 0.000083058 β 1.927947071 Hartree
72 RY(7)C1 231 0.000046641 β 2.146705235 Hartree
73 RY(8)C1 232 0.000013730 β 1.887371317 Hartree
74 RY(9)C1 233 0.000006579 β 1.781520891 Hartree
75 RY(10)C1 234 0.000001115 β 3.261207976 Hartree
76 RY(1)C2 235 0.003866215 β 0.816312236 Hartree
77 RY(2)C2 236 0.003029248 β 0.634027700 Hartree
78 RY(3)C2 237 0.000846647 β 0.913693037 Hartree
79 RY(4)C2 238 0.000484553 β 1.331702582 Hartree
80 RY(5)C2 239 0.000180181 β 1.762423703 Hartree
81 RY(6)C2 240 0.000148158 β 1.917169731 Hartree
82 RY(7)C2 241 0.000048447 β 2.248865598 Hartree
83 RY(8)C2 242 0.000017092 β 2.280771231 Hartree
84 RY(9)C2 243 0.000006049 β 1.705808094 Hartree
85 RY(10)C2 244 0.000004690 β 3.042409835 Hartree
86 RY(1)C3 245 0.005014019 β 0.811137152 Hartree
87 RY(2)C3 246 0.003584345 β 0.722337469 Hartree
88 RY(3)C3 247 0.002153221 β 0.874474613 Hartree
89 RY(4)C3 248 0.000721967 β 1.427220697 Hartree
90 RY(5)C3 249 0.000703099 β 1.384035042 Hartree
91 RY(6)C3 250 0.000368915 β 1.836424982 Hartree
92 RY(7)C3 251 0.000206693 β 1.988753021 Hartree
93 RY(8)C3 252 0.000071999 β 1.627608129 Hartree
94 RY(9)C3 253 0.000018914 β 1.750509314 Hartree
95 RY(10)C3 254 0.000004159 β 3.700701249 Hartree
96 RY(1)C4 255 0.007100641 β 0.683629383 Hartree
97 RY(2)C4 256 0.004274999 β 0.837029380 Hartree
98 RY(3)C4 257 0.002766721 β 0.679897222 Hartree
99 RY(4)C4 258 0.001043444 β 1.539977543 Hartree
100 RY(5)C4 259 0.000788699 β 1.675752671 Hartree
101 RY(6)C4 260 0.000589611 β 1.753049727 Hartree
102 RY(7)C4 261 0.000469015 β 1.769281257 Hartree
103 RY(8)C4 262 0.000281684 β 1.970176787 Hartree
104 RY(9)C4 263 0.000018636 β 2.440187274 Hartree
105 RY(10)C4 264 0.000003380 β 3.225756137 Hartree
106 RY(1)C5 265 0.004824000 β 0.750804242 Hartree
107 RY(2)C5 266 0.001711087 β 0.806218896 Hartree
108 RY(3)C5 267 0.000823944 β 0.784158911 Hartree
109 RY(4)C5 268 0.000410602 β 1.522745556 Hartree
110 RY(5)C5 269 0.000183885 β 1.687786794 Hartree
111 RY(6)C5 270 0.000113051 β 1.827144939 Hartree
112 RY(7)C5 271 0.000042172 β 1.939627428 Hartree
113 RY(8)C5 272 0.000025231 β 2.172579976 Hartree
114 RY(9)C5 273 0.000012077 β 1.912187104 Hartree
115 RY(10)C5 274 0.000003412 β 3.221529463 Hartree
116 RY(1)C6 275 0.004294177 β 0.916836688 Hartree
117 RY(2)C6 276 0.001535274 β 0.768318770 Hartree
118 RY(3)C6 277 0.000872408 β 0.670309631 Hartree
119 RY(4)C6 278 0.000309121 β 1.653244249 Hartree
120 RY(5)C6 279 0.000174400 β 1.725059491 Hartree
121 RY(6)C6 280 0.000094631 β 1.974059751 Hartree
122 RY(7)C6 281 0.000017974 β 2.198023937 Hartree
123 RY(8)C6 282 0.000010592 β 1.974836987 Hartree
124 RY(9)C6 283 0.000004724 β 1.955150988 Hartree
125 RY(10)C6 284 0.000000482 β 3.005766789 Hartree
126 RY(1)H7 285 0.000819780 β 0.508238225 Hartree
127 RY(1)H8 286 0.001387562 β 0.523533796 Hartree
128 RY(1)H9 287 0.001123203 β 0.509100835 Hartree
129 RY(1)H10 288 0.000945161 β 0.510894964 Hartree
130 RY(1)C11 289 0.003939421 β 0.576516497 Hartree
131 RY(2)C11 290 0.001213109 β 0.624832649 Hartree
132 RY(3)C11 291 0.000332278 β 0.620431897 Hartree
133 RY(4)C11 292 0.000142005 β 1.610173607 Hartree
134 RY(5)C11 293 0.000074261 β 1.983292007 Hartree
135 RY(6)C11 294 0.000015123 β 2.159184463 Hartree
136 RY(7)C11 295 0.000007227 β 1.714137964 Hartree
137 RY(8)C11 296 0.000004914 β 1.850470991 Hartree
138 RY(9)C11 297 0.000002473 β 2.078896226 Hartree
139 RY(10)C11 298 0.000002007 β 2.627451165 Hartree
140 RY(1)H12 299 0.000722475 β 0.504267524 Hartree
141 RY(1)H13 300 0.000556301 β 0.500212944 Hartree
142 RY(1)H14 301 0.000687734 β 0.506770987 Hartree
143 RY(1)Br15 302 0.002061663 β 0.365283219 Hartree
144 RY(2)Br15 303 0.001031843 β 0.429798132 Hartree
145 RY(3)Br15 304 0.000873543 β 0.391486288 Hartree
146 RY(4)Br15 305 0.000288546 β 0.851730131 Hartree
147 RY(5)Br15 306 0.000203017 β 0.660993288 Hartree
148 RY(6)Br15 307 0.000101357 β 1.318822733 Hartree
149 RY(7)Br15 308 0.000064709 β 0.613375259 Hartree
150 RY(8)Br15 309 0.000028744 β 5.654160032 Hartree
151 RY(9)Br15 310 0.000010960 β 0.640959759 Hartree
152 RY(10)Br15 311 0.000007356 β 0.886710168 Hartree
153 RY(11)Br15 312 0.000001326 β 42.413343715 Hartree
154 RY(12)Br15 313 0.000000201 β 33.994287008 Hartree
155 RY(1)H16 314 0.001202051 β 0.407863651 Hartree
156 RY(1)H17 315 0.001398692 β 0.517891705 Hartree
157 RY(1)H18 316 0.000976713 β 0.494423302 Hartree
158 RY(1)H19 317 0.001412633 β 0.539685478 Hartree
159 RY(1)H20 318 0.000823166 β 0.513288237 Hartree

Quote

"WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL