WebMO Job Summary

648707: C7H12Br(+1) bromonium 1, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Expand all

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 3.2259 Debye
Server batch (661978)
CPU time 269.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.9185662 0.06399647986
b 1.2122719 0.04043703795
c 0.9560504 0.03189040866

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 - -10.36817 Ha
11 - 2 - -10.34509 Ha
12 - 2 - -10.34119 Ha
13 - 2 - -8.79336 Ha
14 - 2 - -6.74746 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 - -0.21287 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 - 0.00736 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 - 0.44562 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 - 0.55211 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 - 0.6646 Ha
92 - 0 - 0.6807 Ha
93 - 0 - 0.68685 Ha
94 - 0 - 0.70076 Ha
95 - 0 - 0.70886 Ha
96 - 0 - 0.72126 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 - 0.79765 Ha
103 - 0 - 0.80605 Ha
104 - 0 - 0.82396 Ha
105 - 0 - 0.84946 Ha
106 - 0 - 0.90986 Ha
107 - 0 - 0.97463 Ha
108 - 0 - 1.01897 Ha
109 - 0 - 1.09343 Ha
110 - 0 - 1.15055 Ha
111 - 0 - 1.19529 Ha
112 - 0 - 1.2354 Ha
113 - 0 - 1.29861 Ha
114 - 0 - 1.32345 Ha
115 - 0 - 1.34483 Ha
116 - 0 - 1.42203 Ha
117 - 0 - 1.45425 Ha
118 - 0 - 1.50893 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 - 1.73062 Ha
126 - 0 - 1.7532 Ha
127 - 0 - 1.76608 Ha
128 - 0 - 1.80232 Ha
129 - 0 - 1.81925 Ha
130 - 0 - 1.82073 Ha
131 - 0 - 1.91553 Ha
132 - 0 - 1.95633 Ha
133 - 0 - 1.97338 Ha
134 - 0 - 2.00634 Ha
135 - 0 - 2.0319 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 - 2.25996 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 - 4.30106 Ha
156 - 0 - 4.34751 Ha
157 - 0 - 4.41214 Ha
158 - 0 - 8.47426 Ha
159 - 0 - 73.98338 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.20232  
2 C -0.50168  
3 C -0.48032  
4 C -0.47203  
5 C -0.52578  
6 C 0.19775  
7 C -0.73276  
8 H 0.29415  
9 H 0.28074  
10 H 0.30402  
11 Br 0.27371  
12 H 0.30822  
13 H 0.29514  
14 H 0.25225  
15 H 0.28086  
16 H 0.25317  
17 H 0.28203  
18 H 0.28798  
19 H 0.29397  
20 H 0.31091  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999993556 - -10.455873755 Hartree
2 C1 Val(2s) 1.047512407 - -0.411938022 Hartree
3 C1 Ryd(3s) 0.002485457 - 1.052143844 Hartree
4 C1 Ryd(4s) 0.000042603 - 4.092319856 Hartree
5 C1 Val(2p) 1.021701515 - -0.322769626 Hartree
6 C1 Ryd(3p) 0.003569372 - 0.569726911 Hartree
7 C1 Val(2p) 1.023394500 - -0.298320450 Hartree
8 C1 Ryd(3p) 0.003817478 - 0.484374448 Hartree
9 C1 Val(2p) 1.087997195 - -0.320720340 Hartree
10 C1 Ryd(3p) 0.005362220 - 0.666229621 Hartree
11 C1 Ryd(3d) 0.000729612 - 1.911200388 Hartree
12 C1 Ryd(3d) 0.002444035 - 1.829576201 Hartree
13 C1 Ryd(3d) 0.001108307 - 1.917831477 Hartree
14 C1 Ryd(3d) 0.001084203 - 1.814380996 Hartree
15 C1 Ryd(3d) 0.001078786 - 1.800459816 Hartree
16 C2 Cor(1s) 1.999993908 - -10.368133074 Hartree
17 C2 Val(2s) 1.044664148 - -0.343860964 Hartree
18 C2 Ryd(3s) 0.000906126 - 1.264688482 Hartree
19 C2 Ryd(4s) 0.000046391 - 4.147492565 Hartree
20 C2 Val(2p) 1.085837974 - -0.241855003 Hartree
21 C2 Ryd(3p) 0.002908455 - 0.533824586 Hartree
22 C2 Val(2p) 1.191325121 - -0.255469132 Hartree
23 C2 Ryd(3p) 0.004015791 - 0.622089984 Hartree
24 C2 Val(2p) 1.164696074 - -0.247258070 Hartree
25 C2 Ryd(3p) 0.003113477 - 0.493130677 Hartree
26 C2 Ryd(3d) 0.001188483 - 2.017251548 Hartree
27 C2 Ryd(3d) 0.000891429 - 2.028176384 Hartree
28 C2 Ryd(3d) 0.000831836 - 1.799791012 Hartree
29 C2 Ryd(3d) 0.000417238 - 1.813065306 Hartree
30 C2 Ryd(3d) 0.000845894 - 1.952617558 Hartree
31 C3 Cor(1s) 1.999994080 - -10.341153766 Hartree
32 C3 Val(2s) 1.043798030 - -0.318779555 Hartree
33 C3 Ryd(3s) 0.000522026 - 1.290618034 Hartree
34 C3 Ryd(4s) 0.000040301 - 4.121848725 Hartree
35 C3 Val(2p) 1.208768814 - -0.231884218 Hartree
36 C3 Ryd(3p) 0.004377750 - 0.677142957 Hartree
37 C3 Val(2p) 1.119368902 - -0.213994928 Hartree
38 C3 Ryd(3p) 0.002320450 - 0.512180434 Hartree
39 C3 Val(2p) 1.094965929 - -0.211969363 Hartree
40 C3 Ryd(3p) 0.002137754 - 0.539699949 Hartree
41 C3 Ryd(3d) 0.001102003 - 1.969539066 Hartree
42 C3 Ryd(3d) 0.001099479 - 2.007677624 Hartree
43 C3 Ryd(3d) 0.000608663 - 1.882667757 Hartree
44 C3 Ryd(3d) 0.000557256 - 1.896596887 Hartree
45 C3 Ryd(3d) 0.000662419 - 1.934601825 Hartree
46 C4 Cor(1s) 1.999994030 - -10.345048275 Hartree
47 C4 Val(2s) 1.045186492 - -0.322691144 Hartree
48 C4 Ryd(3s) 0.000560454 - 1.304199514 Hartree
49 C4 Ryd(4s) 0.000037702 - 4.120566546 Hartree
50 C4 Val(2p) 1.108770488 - -0.218916115 Hartree
51 C4 Ryd(3p) 0.001936799 - 0.505540100 Hartree
52 C4 Val(2p) 1.042121075 - -0.203328322 Hartree
53 C4 Ryd(3p) 0.001836095 - 0.497566309 Hartree
54 C4 Val(2p) 1.262487450 - -0.241795365 Hartree
55 C4 Ryd(3p) 0.005121346 - 0.740786158 Hartree
56 C4 Ryd(3d) 0.000821309 - 2.024725688 Hartree
57 C4 Ryd(3d) 0.001314800 - 2.002907420 Hartree
58 C4 Ryd(3d) 0.000597121 - 1.843992753 Hartree
59 C4 Ryd(3d) 0.000452070 - 1.905217792 Hartree
60 C4 Ryd(3d) 0.000793140 - 1.913061924 Hartree
61 C5 Cor(1s) 1.999993971 - -10.375626234 Hartree
62 C5 Val(2s) 1.044890323 - -0.351727540 Hartree
63 C5 Ryd(3s) 0.000836701 - 1.291867020 Hartree
64 C5 Ryd(4s) 0.000042891 - 4.127993424 Hartree
65 C5 Val(2p) 1.072006645 - -0.242606844 Hartree
66 C5 Ryd(3p) 0.001921010 - 0.513419449 Hartree
67 C5 Val(2p) 1.230773441 - -0.269346060 Hartree
68 C5 Ryd(3p) 0.005142613 - 0.625749574 Hartree
69 C5 Val(2p) 1.164118626 - -0.264013884 Hartree
70 C5 Ryd(3p) 0.001839740 - 0.499802393 Hartree
71 C5 Ryd(3d) 0.000595972 - 1.957390279 Hartree
72 C5 Ryd(3d) 0.001435563 - 2.025448957 Hartree
73 C5 Ryd(3d) 0.000215558 - 1.768156043 Hartree
74 C5 Ryd(3d) 0.001245748 - 1.892813967 Hartree
75 C5 Ryd(3d) 0.000720174 - 1.940247072 Hartree
76 C6 Cor(1s) 1.999994588 - -10.481379634 Hartree
77 C6 Val(2s) 0.973719496 - -0.387584920 Hartree
78 C6 Ryd(3s) 0.002260749 - 0.936408207 Hartree
79 C6 Ryd(4s) 0.000047958 - 4.165074824 Hartree
80 C6 Val(2p) 0.895182201 - -0.309388172 Hartree
81 C6 Ryd(3p) 0.004461693 - 0.665532256 Hartree
82 C6 Val(2p) 0.966412466 - -0.285446288 Hartree
83 C6 Ryd(3p) 0.005003011 - 0.697541713 Hartree
84 C6 Val(2p) 0.946526319 - -0.300934730 Hartree
85 C6 Ryd(3p) 0.003424579 - 0.600530449 Hartree
86 C6 Ryd(3d) 0.001522515 - 1.910542710 Hartree
87 C6 Ryd(3d) 0.000748709 - 1.953067317 Hartree
88 C6 Ryd(3d) 0.001223198 - 1.982574784 Hartree
89 C6 Ryd(3d) 0.000866469 - 1.896106483 Hartree
90 C6 Ryd(3d) 0.000858915 - 1.779579513 Hartree
91 C7 Cor(1s) 1.999994276 - -10.374435268 Hartree
92 C7 Val(2s) 1.111504401 - -0.381150654 Hartree
93 C7 Ryd(3s) 0.000543669 - 1.101108567 Hartree
94 C7 Ryd(4s) 0.000026189 - 4.066055801 Hartree
95 C7 Val(2p) 1.219220483 - -0.275573495 Hartree
96 C7 Ryd(3p) 0.002088804 - 0.467246167 Hartree
97 C7 Val(2p) 1.120082074 - -0.263882659 Hartree
98 C7 Ryd(3p) 0.002882350 - 0.393447863 Hartree
99 C7 Val(2p) 1.269217225 - -0.283360373 Hartree
100 C7 Ryd(3p) 0.002796311 - 0.485811351 Hartree
101 C7 Ryd(3d) 0.001105240 - 1.963391091 Hartree
102 C7 Ryd(3d) 0.001354322 - 1.943464961 Hartree
103 C7 Ryd(3d) 0.000887041 - 1.900582431 Hartree
104 C7 Ryd(3d) 0.000376835 - 1.776354747 Hartree
105 C7 Ryd(3d) 0.000676072 - 1.769455815 Hartree
106 H8 Val(1s) 0.705298806 - -0.054624310 Hartree
107 H8 Ryd(2s) 0.000556003 - 0.500588565 Hartree
108 H9 Val(1s) 0.718534447 - -0.057747899 Hartree
109 H9 Ryd(2s) 0.000722041 - 0.504721250 Hartree
110 H10 Val(1s) 0.695296969 - -0.076988013 Hartree
111 H10 Ryd(2s) 0.000686675 - 0.507500548 Hartree
112 Br11 Cor(1s) 2.000000000 - -475.232034094 Hartree
113 Br11 Cor(2s) 1.999999916 - -50.649634819 Hartree
114 Br11 Cor(3s) 1.999846269 - -28.082932404 Hartree
115 Br11 Val(4s) 1.911236660 - -0.927438223 Hartree
116 Br11 Ryd(5s) 0.001003844 - 0.420308359 Hartree
117 Br11 Ryd(6s) 0.000034959 - 2.662136816 Hartree
118 Br11 Ryd(8s) 0.000005969 - 42.411715639 Hartree
119 Br11 Ryd(7s) 0.000000504 - 38.594995451 Hartree
120 Br11 Cor(3p) 1.999999781 - -22.972004671 Hartree
121 Br11 Cor(2p) 1.999976096 - -40.368034707 Hartree
122 Br11 Val(4p) 1.541848158 - -0.458776784 Hartree
123 Br11 Ryd(5p) 0.001026006 - 0.520413795 Hartree
124 Br11 Cor(3p) 1.999999878 - -22.970015795 Hartree
125 Br11 Cor(2p) 1.999985698 - -40.367205242 Hartree
126 Br11 Val(4p) 1.661526937 - -0.467020948 Hartree
127 Br11 Ryd(5p) 0.000751359 - 0.436736420 Hartree
128 Br11 Cor(3p) 1.999999855 - -22.970820145 Hartree
129 Br11 Cor(2p) 1.999988275 - -40.367558926 Hartree
130 Br11 Val(4p) 1.597616113 - -0.459798955 Hartree
131 Br11 Ryd(5p) 0.000982359 - 0.405158405 Hartree
132 Br11 Cor(3d) 1.999993878 - -2.855571379 Hartree
133 Br11 Ryd(4d) 0.002842198 - 0.630875441 Hartree
134 Br11 Cor(3d) 1.999992670 - -2.856329969 Hartree
135 Br11 Ryd(4d) 0.003412139 - 0.668577212 Hartree
136 Br11 Cor(3d) 1.999996916 - -2.854479751 Hartree
137 Br11 Ryd(4d) 0.001397799 - 0.413628970 Hartree
138 Br11 Cor(3d) 1.999996170 - -2.855537314 Hartree
139 Br11 Ryd(4d) 0.001510539 - 0.519590547 Hartree
140 Br11 Cor(3d) 1.999996623 - -2.855308051 Hartree
141 Br11 Ryd(4d) 0.001318142 - 0.544343887 Hartree
142 H12 Val(1s) 0.690655234 - -0.055369807 Hartree
143 H12 Ryd(2s) 0.001119869 - 0.510417996 Hartree
144 H13 Val(1s) 0.703920258 - -0.054446205 Hartree
145 H13 Ryd(2s) 0.000943299 - 0.511845320 Hartree
146 H14 Val(1s) 0.746364921 - -0.039465561 Hartree
147 H14 Ryd(2s) 0.001383377 - 0.524929091 Hartree
148 H15 Val(1s) 0.718325028 - -0.015835051 Hartree
149 H15 Ryd(2s) 0.000818588 - 0.508999903 Hartree
150 H16 Val(1s) 0.745424103 - -0.037993710 Hartree
151 H16 Ryd(2s) 0.001407060 - 0.541300499 Hartree
152 H17 Val(1s) 0.717143876 - -0.013294732 Hartree
153 H17 Ryd(2s) 0.000821691 - 0.514138829 Hartree
154 H18 Val(1s) 0.710631469 - -0.060912681 Hartree
155 H18 Ryd(2s) 0.001391692 - 0.519735563 Hartree
156 H19 Val(1s) 0.705057543 - -0.035467045 Hartree
157 H19 Ryd(2s) 0.000974272 - 0.495530534 Hartree
158 H20 Val(1s) 0.687901369 - -0.052993814 Hartree
159 H20 Ryd(2s) 0.001190743 - 0.410217583 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999993556 - -10.455873755 Hartree
2 CR(1)C2 s(100.00%) 1.999993908 - -10.368133074 Hartree
3 CR(1)C3 s(100.00%) 1.999994080 - -10.341153766 Hartree
4 CR(1)C4 s(100.00%) 1.999994030 - -10.345048275 Hartree
5 CR(1)C5 s(100.00%) 1.999993971 - -10.375626234 Hartree
6 CR(1)C6 s(100.00%) 1.999994588 - -10.481379634 Hartree
7 CR(1)C7 s(100.00%) 1.999994276 - -10.374435268 Hartree
8 CR(1)Br11 s(100.00%) 2.000000000 - -475.232034094 Hartree
9 CR(2)Br11 s(100.00%) 1.999999916 - -50.649634819 Hartree
10 CR(3)Br11 s(100.00%) 1.999846269 - -28.082932404 Hartree
11 CR(4)Br11 s(0.00%)p1.00(100.00%) 1.999999781 - -22.972004671 Hartree
12 CR(5)Br11 s(0.00%)p1.00(100.00%) 1.999976096 - -40.368034707 Hartree
13 CR(6)Br11 s(0.00%)p1.00(100.00%) 1.999999878 - -22.970015795 Hartree
14 CR(7)Br11 s(0.00%)p1.00(100.00%) 1.999985698 - -40.367205242 Hartree
15 CR(8)Br11 s(0.00%)p1.00(100.00%) 1.999999855 - -22.970820145 Hartree
16 CR(9)Br11 s(0.00%)p1.00(100.00%) 1.999988275 - -40.367558926 Hartree
17 CR(10)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999993878 - -2.855571379 Hartree
18 CR(11)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999992670 - -2.856329969 Hartree
19 CR(12)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996916 - -2.854479751 Hartree
20 CR(13)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996170 - -2.855537314 Hartree
21 CR(14)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996623 - -2.855308051 Hartree
22 LP(1)Br11 s(91.31%)p0.10(8.69%)d0.00(0.00%) 1.996545584 - -0.905731018 Hartree
23 LP(2)Br11 s(0.06%)p99.99(99.89%)d0.97(0.06%) 1.982842349 - -0.481342656 Hartree
24 BD(1)C1(C2) 1s(34.12%)p1.93(65.83%)d0.00(0.05%) 1.071864061 - -0.300535301 Hartree
25 BD(1)C2(C1) 2s(25.36%)p2.94(74.57%)d0.00(0.07%) 0.933588977 - -0.235051569 Hartree
26 BD(1)C1(C6) 1s(30.10%)p2.32(69.79%)d0.00(0.11%) 0.994780274 - -0.295828878 Hartree
27 BD(1)C6(C1) 6s(31.28%)p2.19(68.64%)d0.00(0.08%) 1.015817365 - -0.307204253 Hartree
28 BD(1)C1(Br11) 1s(6.98%)p13.30(92.85%)d0.02(0.17%) 0.813103392 - -0.380153177 Hartree
29 BD(1)Br11(C1) 11s(6.37%)p14.65(93.24%)d0.06(0.39%) 1.262876156 - -0.455330965 Hartree
30 BD(1)C1(H20) 1s(28.92%)p2.46(70.99%)d0.00(0.09%) 1.309732549 - -0.362201188 Hartree
31 BD(1)H20(C1) 20s(100.00%) 0.687890010 - -0.050641488 Hartree
32 BD(1)C2(C3) 2s(28.46%)p2.51(71.50%)d0.00(0.04%) 1.036013088 - -0.242750941 Hartree
33 BD(1)C3(C2) 3s(25.69%)p2.89(74.25%)d0.00(0.06%) 0.960582894 - -0.213384962 Hartree
34 BD(1)C2(H18) 2s(22.12%)p3.52(77.79%)d0.00(0.09%) 1.246927814 - -0.297562117 Hartree
35 BD(1)H18(C2) 18s(100.00%) 0.710624463 - -0.059069395 Hartree
36 BD(1)C2(H19) 2s(24.04%)p3.16(75.88%)d0.00(0.08%) 1.276527187 - -0.294147984 Hartree
37 BD(1)H19(C2) 19s(100.00%) 0.705055100 - -0.034360370 Hartree
38 BD(1)C3(C4) 3s(26.79%)p2.73(73.15%)d0.00(0.05%) 0.994528785 - -0.215525385 Hartree
39 BD(1)C4(C3) 4s(27.35%)p2.65(72.60%)d0.00(0.05%) 1.002384289 - -0.218746872 Hartree
40 BD(1)C3(H16) 3s(23.36%)p3.28(76.55%)d0.00(0.09%) 1.249342999 - -0.266851126 Hartree
41 BD(1)H16(C3) 16s(100.00%) 0.745418492 - -0.036379011 Hartree
42 BD(1)C3(H17) 3s(24.09%)p3.15(75.83%)d0.00(0.08%) 1.268868116 - -0.263782228 Hartree
43 BD(1)H17(C3) 17s(100.00%) 0.717142416 - -0.012443524 Hartree
44 BD(1)C4(C5) 4s(25.43%)p2.93(74.51%)d0.00(0.06%) 0.946309355 - -0.217017572 Hartree
45 BD(1)C5(C4) 5s(28.61%)p2.49(71.34%)d0.00(0.04%) 1.045776611 - -0.253782092 Hartree
46 BD(1)C4(H14) 4s(23.07%)p3.33(76.84%)d0.00(0.09%) 1.247698174 - -0.267722165 Hartree
47 BD(1)H14(C4) 14s(100.00%) 0.746360699 - -0.038070450 Hartree
48 BD(1)C4(H15) 4s(24.10%)p3.15(75.82%)d0.00(0.08%) 1.268330902 - -0.266273799 Hartree
49 BD(1)H15(C4) 15s(100.00%) 0.718323843 - -0.015071947 Hartree
50 BD(1)C5(C6) 5s(25.96%)p2.85(73.96%)d0.00(0.08%) 0.940190903 - -0.245553677 Hartree
51 BD(1)C6(C5) 6s(33.36%)p2.00(66.59%)d0.00(0.05%) 1.068170607 - -0.307589098 Hartree
52 BD(1)C5(H12) 5s(22.26%)p3.49(77.65%)d0.00(0.09%) 1.267222173 - -0.307255409 Hartree
53 BD(1)H12(C5) 12s(100.00%) 0.690651857 - -0.054054931 Hartree
54 BD(1)C5(H13) 5s(23.15%)p3.32(76.76%)d0.00(0.09%) 1.264445793 - -0.303007580 Hartree
55 BD(1)H13(C5) 13s(100.00%) 0.703918406 - -0.053493753 Hartree
56 BD(1)C6(C7) 6s(33.76%)p1.96(66.18%)d0.00(0.05%) 1.063947223 - -0.307836511 Hartree
57 BD(1)C7(C6) 7s(27.90%)p2.58(72.02%)d0.00(0.08%) 0.936394134 - -0.245882923 Hartree
58 BD(1)C6(Br11) 6s(1.90%)p51.54(97.92%)d0.09(0.18%) 0.636986114 - -0.348509212 Hartree
59 BD(1)Br11(C6) 11s(2.27%)p43.00(97.49%)d0.11(0.25%) 1.479576193 - -0.463047462 Hartree
60 BD(1)C7(H8) 7s(24.43%)p3.09(75.49%)d0.00(0.08%) 1.274119486 - -0.310738008 Hartree
61 BD(1)H8(C7) 8s(100.00%) 0.705298521 - -0.054247665 Hartree
62 BD(1)C7(H9) 7s(25.26%)p2.96(74.66%)d0.00(0.08%) 1.271782423 - -0.310078275 Hartree
63 BD(1)H9(C7) 9s(100.00%) 0.718534013 - -0.057291823 Hartree
64 BD(1)C7(H10) 7s(22.40%)p3.46(77.51%)d0.00(0.09%) 1.244732151 - -0.315732156 Hartree
65 BD(1)H10(C7) 10s(100.00%) 0.695295881 - -0.076260534 Hartree
66 RY(1)C1 s(0.65%)p99.99(94.07%)d8.17(5.29%) 0.005014118 - 0.811117471 Hartree
67 RY(2)C1 s(15.88%)p4.32(68.61%)d0.98(15.51%) 0.003584288 - 0.722343448 Hartree
68 RY(3)C1 s(0.30%)p99.99(73.05%)d88.87(26.65%) 0.002153236 - 0.874493480 Hartree
69 RY(4)C1 s(33.75%)p0.15(5.21%)d1.81(61.04%) 0.000721979 - 1.426964749 Hartree
70 RY(5)C1 s(16.38%)p1.50(24.56%)d3.61(59.06%) 0.000703102 - 1.384322232 Hartree
71 RY(6)C1 s(4.13%)p1.72(7.11%)d21.50(88.77%) 0.000368914 - 1.836431110 Hartree
72 RY(7)C1 s(33.10%)p0.14(4.76%)d1.88(62.14%) 0.000206693 - 1.988731178 Hartree
73 RY(8)C1 s(3.95%)p4.61(18.18%)d19.73(77.87%) 0.000072009 - 1.627595525 Hartree
74 RY(9)C1 s(0.49%)p9.92(4.88%)d99.99(94.62%) 0.000018914 - 1.750506892 Hartree
75 RY(10)C1 s(91.25%)p0.00(0.11%)d0.09(8.64%) 0.000004159 - 3.700707579 Hartree
76 RY(1)C2 s(1.60%)p57.47(92.05%)d3.97(6.35%) 0.003866116 - 0.816332253 Hartree
77 RY(2)C2 s(0.32%)p99.99(95.76%)d12.31(3.92%) 0.003029433 - 0.634007500 Hartree
78 RY(3)C2 s(5.00%)p13.76(68.85%)d5.23(26.15%) 0.000846657 - 0.913686937 Hartree
79 RY(4)C2 s(73.85%)p0.17(12.74%)d0.18(13.40%) 0.000484556 - 1.331724172 Hartree
80 RY(5)C2 s(4.52%)p0.48(2.16%)d20.63(93.31%) 0.000180180 - 1.762449825 Hartree
81 RY(6)C2 s(4.70%)p2.57(12.09%)d17.72(83.22%) 0.000148152 - 1.917137617 Hartree
82 RY(7)C2 s(17.60%)p0.18(3.09%)d4.51(79.31%) 0.000048445 - 2.248870394 Hartree
83 RY(8)C2 s(17.24%)p0.25(4.30%)d4.55(78.46%) 0.000017093 - 2.280758897 Hartree
84 RY(9)C2 s(15.93%)p0.53(8.43%)d4.75(75.64%) 0.000006049 - 1.705797718 Hartree
85 RY(10)C2 s(59.25%)p0.01(0.80%)d0.67(39.95%) 0.000004690 - 3.042432231 Hartree
86 RY(1)C3 s(2.74%)p33.37(91.59%)d2.06(5.66%) 0.003899058 - 0.906079672 Hartree
87 RY(2)C3 s(0.58%)p99.99(81.85%)d30.34(17.57%) 0.001547357 - 0.777876482 Hartree
88 RY(3)C3 s(1.27%)p71.11(89.98%)d6.92(8.75%) 0.000935538 - 0.636959898 Hartree
89 RY(4)C3 s(65.99%)p0.03(1.90%)d0.49(32.10%) 0.000316904 - 1.700902034 Hartree
90 RY(5)C3 s(7.56%)p0.14(1.04%)d12.08(91.40%) 0.000157007 - 1.788917228 Hartree
91 RY(6)C3 s(1.32%)p6.29(8.29%)d68.55(90.39%) 0.000083055 - 1.927949565 Hartree
92 RY(7)C3 s(16.43%)p0.61(10.02%)d4.48(73.55%) 0.000046641 - 2.146630536 Hartree
93 RY(8)C3 s(5.83%)p0.65(3.80%)d15.50(90.37%) 0.000013729 - 1.887457392 Hartree
94 RY(9)C3 s(33.55%)p0.27(9.02%)d1.71(57.43%) 0.000006579 - 1.781560695 Hartree
95 RY(10)C3 s(64.80%)p0.04(2.71%)d0.50(32.50%) 0.000001115 - 3.261155393 Hartree
96 RY(1)C4 s(2.07%)p44.44(92.19%)d2.76(5.74%) 0.004294072 - 0.916847302 Hartree
97 RY(2)C4 s(0.31%)p99.99(82.48%)d54.78(17.21%) 0.001535222 - 0.768329018 Hartree
98 RY(3)C4 s(1.12%)p79.03(88.18%)d9.59(10.70%) 0.000872411 - 0.670318841 Hartree
99 RY(4)C4 s(82.40%)p0.03(2.85%)d0.18(14.74%) 0.000309117 - 1.653261013 Hartree
100 RY(5)C4 s(2.58%)p0.86(2.23%)d36.84(95.19%) 0.000174398 - 1.725068968 Hartree
101 RY(6)C4 s(1.53%)p4.72(7.24%)d59.46(91.22%) 0.000094625 - 1.974023579 Hartree
102 RY(7)C4 s(22.38%)p0.55(12.31%)d2.92(65.31%) 0.000017977 - 2.197930685 Hartree
103 RY(8)C4 s(7.26%)p0.88(6.36%)d11.90(86.39%) 0.000010592 - 1.974796278 Hartree
104 RY(9)C4 s(25.68%)p0.06(1.42%)d2.84(72.90%) 0.000004724 - 1.955115739 Hartree
105 RY(10)C4 s(54.71%)p0.09(4.95%)d0.74(40.33%) 0.000000482 - 3.005902242 Hartree
106 RY(1)C5 s(0.64%)p99.99(95.48%)d6.06(3.88%) 0.004824263 - 0.750834261 Hartree
107 RY(2)C5 s(3.82%)p21.37(81.63%)d3.81(14.55%) 0.001710900 - 0.806230081 Hartree
108 RY(3)C5 s(0.76%)p99.99(80.00%)d25.42(19.24%) 0.000823932 - 0.784157824 Hartree
109 RY(4)C5 s(80.85%)p0.07(5.93%)d0.16(13.22%) 0.000410606 - 1.522731017 Hartree
110 RY(5)C5 s(0.29%)p13.53(3.89%)d99.99(95.83%) 0.000183879 - 1.687775945 Hartree
111 RY(6)C5 s(8.98%)p1.61(14.49%)d8.53(76.53%) 0.000113053 - 1.827159323 Hartree
112 RY(7)C5 s(4.72%)p1.33(6.26%)d18.88(89.02%) 0.000042172 - 1.939628349 Hartree
113 RY(8)C5 s(13.07%)p0.40(5.19%)d6.25(81.74%) 0.000025232 - 2.172500407 Hartree
114 RY(9)C5 s(9.57%)p0.36(3.43%)d9.09(86.99%) 0.000012078 - 1.912157555 Hartree
115 RY(10)C5 s(77.32%)p0.05(3.98%)d0.24(18.70%) 0.000003412 - 3.221617846 Hartree
116 RY(1)C6 s(16.39%)p4.74(77.66%)d0.36(5.95%) 0.007100860 - 0.683621002 Hartree
117 RY(2)C6 s(0.75%)p99.99(95.48%)d5.04(3.77%) 0.004274883 - 0.837028362 Hartree
118 RY(3)C6 s(2.41%)p39.24(94.72%)d1.19(2.87%) 0.002766655 - 0.679900146 Hartree
119 RY(4)C6 s(24.70%)p0.21(5.07%)d2.84(70.23%) 0.001043476 - 1.539955245 Hartree
120 RY(5)C6 s(17.29%)p0.49(8.55%)d4.29(74.16%) 0.000788741 - 1.675656984 Hartree
121 RY(6)C6 s(2.51%)p0.93(2.33%)d37.99(95.16%) 0.000589628 - 1.753119979 Hartree
122 RY(7)C6 s(17.73%)p0.34(5.97%)d4.30(76.30%) 0.000469016 - 1.769327979 Hartree
123 RY(8)C6 s(21.95%)p0.22(4.86%)d3.33(73.18%) 0.000281691 - 1.970171331 Hartree
124 RY(9)C6 s(34.16%)p0.17(5.91%)d1.75(59.94%) 0.000018637 - 2.440110347 Hartree
125 RY(10)C6 s(61.83%)p0.00(0.11%)d0.62(38.07%) 0.000003380 - 3.225851846 Hartree
126 RY(1)C7 s(1.38%)p69.50(95.89%)d1.98(2.73%) 0.003939473 - 0.576520727 Hartree
127 RY(2)C7 s(1.58%)p57.47(90.68%)d4.91(7.75%) 0.001213073 - 0.624825039 Hartree
128 RY(3)C7 s(22.39%)p3.27(73.21%)d0.20(4.40%) 0.000332269 - 0.620415443 Hartree
129 RY(4)C7 s(37.30%)p0.37(13.75%)d1.31(48.96%) 0.000142001 - 1.610200589 Hartree
130 RY(5)C7 s(11.74%)p0.55(6.45%)d6.97(81.81%) 0.000074263 - 1.983309732 Hartree
131 RY(6)C7 s(19.98%)p0.25(5.03%)d3.75(74.99%) 0.000015124 - 2.159182873 Hartree
132 RY(7)C7 s(38.75%)p0.19(7.48%)d1.39(53.77%) 0.000007227 - 1.714070149 Hartree
133 RY(8)C7 s(7.93%)p0.27(2.18%)d11.34(89.89%) 0.000004914 - 1.850445819 Hartree
134 RY(9)C7 s(14.73%)p0.04(0.59%)d5.75(84.68%) 0.000002473 - 2.078814751 Hartree
135 RY(10)C7 s(44.24%)p0.11(5.08%)d1.15(50.68%) 0.000002007 - 2.627597853 Hartree
136 RY(1)H8 s(100.00%) 0.000556288 - 0.500211919 Hartree
137 RY(1)H9 s(100.00%) 0.000722474 - 0.504265174 Hartree
138 RY(1)H10 s(100.00%) 0.000687764 - 0.506773069 Hartree
139 RY(1)Br11 s(21.37%)p1.54(32.94%)d2.14(45.70%) 0.002061722 - 0.365285043 Hartree
140 RY(2)Br11 s(4.52%)p10.45(47.27%)d10.65(48.20%) 0.001031891 - 0.429787845 Hartree
141 RY(3)Br11 s(8.05%)p4.60(37.04%)d6.82(54.91%) 0.000873581 - 0.391495736 Hartree
142 RY(4)Br11 s(10.82%)p1.19(12.86%)d7.06(76.32%) 0.000288553 - 0.851634859 Hartree
143 RY(5)Br11 s(4.77%)p1.41(6.74%)d18.57(88.50%) 0.000203008 - 0.661128642 Hartree
144 RY(6)Br11 s(1.42%)p10.79(15.27%)d58.84(83.31%) 0.000101350 - 1.318711515 Hartree
145 RY(7)Br11 s(31.76%)p1.72(54.49%)d0.43(13.74%) 0.000064713 - 0.613424484 Hartree
146 RY(8)Br11 s(97.76%)p0.02(1.64%)d0.01(0.60%) 0.000028744 - 5.654031922 Hartree
147 RY(9)Br11 s(9.28%)p5.19(48.15%)d4.59(42.57%) 0.000010960 - 0.640980070 Hartree
148 RY(10)Br11 s(12.50%)p3.46(43.20%)d3.55(44.30%) 0.000007357 - 0.886759492 Hartree
149 RY(11)Br11 s(97.96%)p0.01(0.97%)d0.01(1.07%) 0.000001326 - 42.413050992 Hartree
150 RY(12)Br11 s(99.79%)p0.00(0.13%)d0.00(0.08%) 0.000000201 - 33.994607532 Hartree
151 RY(1)H12 s(100.00%) 0.001123247 - 0.509103120 Hartree
152 RY(1)H13 s(100.00%) 0.000945151 - 0.510892868 Hartree
153 RY(1)H14 s(100.00%) 0.001387600 - 0.523533979 Hartree
154 RY(1)H15 s(100.00%) 0.000819774 - 0.508236799 Hartree
155 RY(1)H16 s(100.00%) 0.001412670 - 0.539685800 Hartree
156 RY(1)H17 s(100.00%) 0.000823151 - 0.513287621 Hartree
157 RY(1)H18 s(100.00%) 0.001398698 - 0.517892276 Hartree
158 RY(1)H19 s(100.00%) 0.000976715 - 0.494423859 Hartree
159 RY(1)H20 s(100.00%) 0.001202102 - 0.407865258 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999993556 - -10.455873755 Hartree
2 CR(1)C2 2 1.999993908 - -10.368133074 Hartree
3 CR(1)C3 3 1.999994080 - -10.341153766 Hartree
4 CR(1)C4 4 1.999994030 - -10.345048275 Hartree
5 CR(1)C5 5 1.999993971 - -10.375626234 Hartree
6 CR(1)C6 6 1.999994588 - -10.481379634 Hartree
7 CR(1)C7 7 1.999994276 - -10.374435268 Hartree
8 CR(1)Br11 8 2.000000000 - -475.232034094 Hartree
9 CR(2)Br11 9 1.999999916 - -50.649634819 Hartree
10 CR(3)Br11 10 1.999846269 - -28.082932404 Hartree
11 CR(4)Br11 11 1.999999781 - -22.972004671 Hartree
12 CR(5)Br11 12 1.999976096 - -40.368034707 Hartree
13 CR(6)Br11 13 1.999999878 - -22.970015795 Hartree
14 CR(7)Br11 14 1.999985698 - -40.367205242 Hartree
15 CR(8)Br11 15 1.999999855 - -22.970820145 Hartree
16 CR(9)Br11 16 1.999988275 - -40.367558926 Hartree
17 CR(10)Br11 17 1.999993878 - -2.855571379 Hartree
18 CR(11)Br11 18 1.999992670 - -2.856329969 Hartree
19 CR(12)Br11 19 1.999996916 - -2.854479751 Hartree
20 CR(13)Br11 20 1.999996170 - -2.855537314 Hartree
21 CR(14)Br11 21 1.999996623 - -2.855308051 Hartree
22 LP(1)Br11 22 1.996545584 - -0.905731018 Hartree
23 LP(2)Br11 23 1.982842349 - -0.481342656 Hartree
24 BD(1)C1-C2 24, 25 1.984056871 - -0.748071334 Hartree
25 BD(1)C1-C6 26, 27 1.983163370 - -0.813863636 Hartree
26 BD(1)C1-Br11 28, 29 1.926052150 - -0.627856840 Hartree
27 BD(1)C1-H20 30, 31 1.981726462 - -0.706529066 Hartree
28 BD(1)C2-C3 32, 33 1.983728051 - -0.678124773 Hartree
29 BD(1)C2-H18 34, 35 1.943038281 - -0.631290657 Hartree
30 BD(1)C2-H19 36, 37 1.971541478 - -0.634091096 Hartree
31 BD(1)C3-C4 38, 39 1.985235253 - -0.666153736 Hartree
32 BD(1)C3-H16 40, 41 1.980539812 - -0.612511507 Hartree
33 BD(1)C3-H17 42, 43 1.976907802 - -0.608033052 Hartree
34 BD(1)C4-C5 44, 45 1.978837564 - -0.679836396 Hartree
35 BD(1)C4-H14 46, 47 1.981819542 - -0.613121615 Hartree
36 BD(1)C4-H15 48, 49 1.978389360 - -0.610997849 Hartree
37 BD(1)C5-C6 50, 51 1.983046574 - -0.759327550 Hartree
38 BD(1)C5-H12 52, 53 1.946497531 - -0.641251667 Hartree
39 BD(1)C5-H13 54, 55 1.958084942 - -0.640802111 Hartree
40 BD(1)C6-C7 56, 57 1.986659979 - -0.772360755 Hartree
41 BD(1)C6-Br11 58, 59 1.893977937 - -0.545181036 Hartree
42 BD(1)C7-H8 60, 61 1.974202937 - -0.650482811 Hartree
43 BD(1)C7-H9 62, 63 1.985170585 - -0.655082717 Hartree
44 BD(1)C7-H10 64, 65 1.932233029 - -0.648321765 Hartree
45 BD*(1)C1-C2 0.021396168 - 0.212484465 Hartree
46 BD*(1)C1-C6 0.027434269 - 0.210830505 Hartree
47 BD*(1)C1-Br11 0.149927398 - -0.207627302 Hartree
48 BD*(1)C1-H20 0.015896097 - 0.293686390 Hartree
49 BD*(1)C2-C3 0.012867932 - 0.221988870 Hartree
50 BD*(1)C2-H18 0.014513996 - 0.274659145 Hartree
51 BD*(1)C2-H19 0.010040809 - 0.305582742 Hartree
52 BD*(1)C3-C4 0.011677821 - 0.231881479 Hartree
53 BD*(1)C3-H16 0.014221680 - 0.309281369 Hartree
54 BD*(1)C3-H17 0.009102730 - 0.331807300 Hartree
55 BD*(1)C4-C5 0.013248402 - 0.209036733 Hartree
56 BD*(1)C4-H14 0.012239331 - 0.307329000 Hartree
57 BD*(1)C4-H15 0.008265385 - 0.329652102 Hartree
58 BD*(1)C5-C6 0.025314936 - 0.206184775 Hartree
59 BD*(1)C5-H12 0.011376498 - 0.279941327 Hartree
60 BD*(1)C5-H13 0.010279256 - 0.284300779 Hartree
61 BD*(1)C6-C7 0.013681378 - 0.218641321 Hartree
62 BD*(1)C6-Br11 0.222584370 β -0.266375638 Hartree
63 BD*(1)C7-H8 0.005215069 β 0.285497139 Hartree
64 BD*(1)C7-H9 0.005145851 β 0.287712618 Hartree
65 BD*(1)C7-H10 0.007795003 β 0.256329074 Hartree
66 RY(1)C1 66 0.005014118 β 0.811117471 Hartree
67 RY(2)C1 67 0.003584288 β 0.722343448 Hartree
68 RY(3)C1 68 0.002153236 β 0.874493480 Hartree
69 RY(4)C1 69 0.000721979 β 1.426964749 Hartree
70 RY(5)C1 70 0.000703102 β 1.384322232 Hartree
71 RY(6)C1 71 0.000368914 β 1.836431110 Hartree
72 RY(7)C1 72 0.000206693 β 1.988731178 Hartree
73 RY(8)C1 73 0.000072009 β 1.627595525 Hartree
74 RY(9)C1 74 0.000018914 β 1.750506892 Hartree
75 RY(10)C1 75 0.000004159 β 3.700707579 Hartree
76 RY(1)C2 76 0.003866116 β 0.816332253 Hartree
77 RY(2)C2 77 0.003029433 β 0.634007500 Hartree
78 RY(3)C2 78 0.000846657 β 0.913686937 Hartree
79 RY(4)C2 79 0.000484556 β 1.331724172 Hartree
80 RY(5)C2 80 0.000180180 β 1.762449825 Hartree
81 RY(6)C2 81 0.000148152 β 1.917137617 Hartree
82 RY(7)C2 82 0.000048445 β 2.248870394 Hartree
83 RY(8)C2 83 0.000017093 β 2.280758897 Hartree
84 RY(9)C2 84 0.000006049 β 1.705797718 Hartree
85 RY(10)C2 85 0.000004690 β 3.042432231 Hartree
86 RY(1)C3 86 0.003899058 β 0.906079672 Hartree
87 RY(2)C3 87 0.001547357 β 0.777876482 Hartree
88 RY(3)C3 88 0.000935538 β 0.636959898 Hartree
89 RY(4)C3 89 0.000316904 β 1.700902034 Hartree
90 RY(5)C3 90 0.000157007 β 1.788917228 Hartree
91 RY(6)C3 91 0.000083055 β 1.927949565 Hartree
92 RY(7)C3 92 0.000046641 β 2.146630536 Hartree
93 RY(8)C3 93 0.000013729 β 1.887457392 Hartree
94 RY(9)C3 94 0.000006579 β 1.781560695 Hartree
95 RY(10)C3 95 0.000001115 β 3.261155393 Hartree
96 RY(1)C4 96 0.004294072 β 0.916847302 Hartree
97 RY(2)C4 97 0.001535222 β 0.768329018 Hartree
98 RY(3)C4 98 0.000872411 β 0.670318841 Hartree
99 RY(4)C4 99 0.000309117 β 1.653261013 Hartree
100 RY(5)C4 100 0.000174398 β 1.725068968 Hartree
101 RY(6)C4 101 0.000094625 β 1.974023579 Hartree
102 RY(7)C4 102 0.000017977 β 2.197930685 Hartree
103 RY(8)C4 103 0.000010592 β 1.974796278 Hartree
104 RY(9)C4 104 0.000004724 β 1.955115739 Hartree
105 RY(10)C4 105 0.000000482 β 3.005902242 Hartree
106 RY(1)C5 106 0.004824263 β 0.750834261 Hartree
107 RY(2)C5 107 0.001710900 β 0.806230081 Hartree
108 RY(3)C5 108 0.000823932 β 0.784157824 Hartree
109 RY(4)C5 109 0.000410606 β 1.522731017 Hartree
110 RY(5)C5 110 0.000183879 β 1.687775945 Hartree
111 RY(6)C5 111 0.000113053 β 1.827159323 Hartree
112 RY(7)C5 112 0.000042172 β 1.939628349 Hartree
113 RY(8)C5 113 0.000025232 β 2.172500407 Hartree
114 RY(9)C5 114 0.000012078 β 1.912157555 Hartree
115 RY(10)C5 115 0.000003412 β 3.221617846 Hartree
116 RY(1)C6 116 0.007100860 β 0.683621002 Hartree
117 RY(2)C6 117 0.004274883 β 0.837028362 Hartree
118 RY(3)C6 118 0.002766655 β 0.679900146 Hartree
119 RY(4)C6 119 0.001043476 β 1.539955245 Hartree
120 RY(5)C6 120 0.000788741 β 1.675656984 Hartree
121 RY(6)C6 121 0.000589628 β 1.753119979 Hartree
122 RY(7)C6 122 0.000469016 β 1.769327979 Hartree
123 RY(8)C6 123 0.000281691 β 1.970171331 Hartree
124 RY(9)C6 124 0.000018637 β 2.440110347 Hartree
125 RY(10)C6 125 0.000003380 β 3.225851846 Hartree
126 RY(1)C7 126 0.003939473 β 0.576520727 Hartree
127 RY(2)C7 127 0.001213073 β 0.624825039 Hartree
128 RY(3)C7 128 0.000332269 β 0.620415443 Hartree
129 RY(4)C7 129 0.000142001 β 1.610200589 Hartree
130 RY(5)C7 130 0.000074263 β 1.983309732 Hartree
131 RY(6)C7 131 0.000015124 β 2.159182873 Hartree
132 RY(7)C7 132 0.000007227 β 1.714070149 Hartree
133 RY(8)C7 133 0.000004914 β 1.850445819 Hartree
134 RY(9)C7 134 0.000002473 β 2.078814751 Hartree
135 RY(10)C7 135 0.000002007 β 2.627597853 Hartree
136 RY(1)H8 136 0.000556288 β 0.500211919 Hartree
137 RY(1)H9 137 0.000722474 β 0.504265174 Hartree
138 RY(1)H10 138 0.000687764 β 0.506773069 Hartree
139 RY(1)Br11 139 0.002061722 β 0.365285043 Hartree
140 RY(2)Br11 140 0.001031891 β 0.429787845 Hartree
141 RY(3)Br11 141 0.000873581 β 0.391495736 Hartree
142 RY(4)Br11 142 0.000288553 β 0.851634859 Hartree
143 RY(5)Br11 143 0.000203008 β 0.661128642 Hartree
144 RY(6)Br11 144 0.000101350 β 1.318711515 Hartree
145 RY(7)Br11 145 0.000064713 β 0.613424484 Hartree
146 RY(8)Br11 146 0.000028744 β 5.654031922 Hartree
147 RY(9)Br11 147 0.000010960 β 0.640980070 Hartree
148 RY(10)Br11 148 0.000007357 β 0.886759492 Hartree
149 RY(11)Br11 149 0.000001326 β 42.413050992 Hartree
150 RY(12)Br11 150 0.000000201 β 33.994607532 Hartree
151 RY(1)H12 151 0.001123247 β 0.509103120 Hartree
152 RY(1)H13 152 0.000945151 β 0.510892868 Hartree
153 RY(1)H14 153 0.001387600 β 0.523533979 Hartree
154 RY(1)H15 154 0.000819774 β 0.508236799 Hartree
155 RY(1)H16 155 0.001412670 β 0.539685800 Hartree
156 RY(1)H17 156 0.000823151 β 0.513287621 Hartree
157 RY(1)H18 157 0.001398698 β 0.517892276 Hartree
158 RY(1)H19 158 0.000976715 β 0.494423859 Hartree
159 RY(1)H20 159 0.001202102 β 0.407865258 Hartree

Quote

A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS