WebMO Job Summary

611626: 2'-Bromo-2-,6-dimethoxybenzene, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry C14H13BrO2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -3263.44878852 Hartree
Dipole Moment 1.9771 Debye
Server batch (624906)
CPU time 568.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.4308576 0.01437186255
b 0.3400228 0.01134193976
c 0.2753817 0.00918574476

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -482.89561 Ha
2 - 2 - -61.85702 Ha
3 - 2 - -56.37797 Ha
4 - 2 - -56.37388 Ha
5 - 2 - -56.37379 Ha
6 - 2 - -19.17486 Ha
7 - 2 - -19.17343 Ha
8 - 2 - -10.24684 Ha
9 - 2 - -10.24596 Ha
10 - 2 - -10.23893 Ha
11 - 2 - -10.23685 Ha
12 - 2 - -10.23395 Ha
13 - 2 - -10.20156 Ha
14 - 2 - -10.19111 Ha
15 - 2 - -10.19071 Ha
16 - 2 - -10.18998 Ha
17 - 2 - -10.18791 Ha
18 - 2 - -10.18716 Ha
19 - 2 - -10.1867 Ha
20 - 2 - -10.17944 Ha
21 - 2 - -10.17898 Ha
22 - 2 - -8.56771 Ha
23 - 2 - -6.52147 Ha
24 - 2 - -6.50888 Ha
25 - 2 - -6.50848 Ha
26 - 2 - -2.63718 Ha
27 - 2 - -2.63362 Ha
28 - 2 - -2.63332 Ha
29 - 2 - -2.62327 Ha
30 - 2 - -2.62327 Ha
31 - 2 - -1.06231 Ha
32 - 2 - -1.0602 Ha
33 - 2 - -0.86729 Ha
34 - 2 - -0.84272 Ha
35 - 2 - -0.78696 Ha
36 - 2 - -0.7759 Ha
37 - 2 - -0.75026 Ha
38 - 2 - -0.73347 Ha
39 - 2 - -0.70969 Ha
40 - 2 - -0.70097 Ha
41 - 2 - -0.68279 Ha
42 - 2 - -0.62235 Ha
43 - 2 - -0.59634 Ha
44 - 2 - -0.58192 Ha
45 - 2 - -0.57659 Ha
46 - 2 - -0.53759 Ha
47 - 2 - -0.50797 Ha
48 - 2 - -0.49677 Ha
49 - 2 - -0.48378 Ha
50 - 2 - -0.47446 Ha
51 - 2 - -0.46977 Ha
52 - 2 - -0.46311 Ha
53 - 2 - -0.45323 Ha
54 - 2 - -0.44361 Ha
55 - 2 - -0.44102 Ha
56 - 2 - -0.41978 Ha
57 - 2 - -0.40708 Ha
58 - 2 - -0.40408 Ha
59 - 2 - -0.38989 Ha
60 - 2 - -0.38118 Ha
61 - 2 - -0.37695 Ha
62 - 2 - -0.36197 Ha
63 - 2 - -0.35277 Ha
64 - 2 - -0.34069 Ha
65 - 2 - -0.33988 Ha
66 - 2 - -0.33211 Ha
67 - 2 - -0.31733 Ha
68 - 2 - -0.30043 Ha
69 - 2 - -0.29486 Ha
70 - 2 - -0.27043 Ha
71 - 2 - -0.24799 Ha
72 - 2 - -0.22883 Ha
73 - 2 - -0.21604 Ha
74 - 2 - -0.21307 Ha
75 - 0 - -0.00926 Ha
76 - 0 - 0.00145 Ha
77 - 0 - 0.01129 Ha
78 - 0 - 0.02265 Ha
79 - 0 - 0.02605 Ha
80 - 0 - 0.09192 Ha
81 - 0 - 0.10654 Ha
82 - 0 - 0.10854 Ha
83 - 0 - 0.11698 Ha
84 - 0 - 0.13403 Ha
85 - 0 - 0.14034 Ha
86 - 0 - 0.15182 Ha
87 - 0 - 0.15514 Ha
88 - 0 - 0.15657 Ha
89 - 0 - 0.1602 Ha
90 - 0 - 0.16805 Ha
91 - 0 - 0.16925 Ha
92 - 0 - 0.17167 Ha
93 - 0 - 0.18358 Ha
94 - 0 - 0.18865 Ha
95 - 0 - 0.19121 Ha
96 - 0 - 0.20353 Ha
97 - 0 - 0.24012 Ha
98 - 0 - 0.25702 Ha
99 - 0 - 0.26099 Ha
100 - 0 - 0.28598 Ha
101 - 0 - 0.29704 Ha
102 - 0 - 0.3023 Ha
103 - 0 - 0.31711 Ha
104 - 0 - 0.33186 Ha
105 - 0 - 0.35286 Ha
106 - 0 - 0.37076 Ha
107 - 0 - 0.37585 Ha
108 - 0 - 0.40103 Ha
109 - 0 - 0.43526 Ha
110 - 0 - 0.44676 Ha
111 - 0 - 0.45722 Ha
112 - 0 - 0.46498 Ha
113 - 0 - 0.47101 Ha
114 - 0 - 0.48506 Ha
115 - 0 - 0.48862 Ha
116 - 0 - 0.49957 Ha
117 - 0 - 0.50446 Ha
118 - 0 - 0.51306 Ha
119 - 0 - 0.53006 Ha
120 - 0 - 0.53054 Ha
121 - 0 - 0.53484 Ha
122 - 0 - 0.55249 Ha
123 - 0 - 0.55835 Ha
124 - 0 - 0.5637 Ha
125 - 0 - 0.56943 Ha
126 - 0 - 0.57529 Ha
127 - 0 - 0.57831 Ha
128 - 0 - 0.58551 Ha
129 - 0 - 0.58844 Ha
130 - 0 - 0.60348 Ha
131 - 0 - 0.60746 Ha
132 - 0 - 0.61196 Ha
133 - 0 - 0.61693 Ha
134 - 0 - 0.62151 Ha
135 - 0 - 0.63065 Ha
136 - 0 - 0.63796 Ha
137 - 0 - 0.6433 Ha
138 - 0 - 0.64973 Ha
139 - 0 - 0.6666 Ha
140 - 0 - 0.68154 Ha
141 - 0 - 0.68705 Ha
142 - 0 - 0.70538 Ha
143 - 0 - 0.73278 Ha
144 - 0 - 0.73539 Ha
145 - 0 - 0.75131 Ha
146 - 0 - 0.76289 Ha
147 - 0 - 0.78378 Ha
148 - 0 - 0.8103 Ha
149 - 0 - 0.82277 Ha
150 - 0 - 0.83464 Ha
151 - 0 - 0.84205 Ha
152 - 0 - 0.84714 Ha
153 - 0 - 0.8474 Ha
154 - 0 - 0.85071 Ha
155 - 0 - 0.85588 Ha
156 - 0 - 0.85688 Ha
157 - 0 - 0.8658 Ha
158 - 0 - 0.86957 Ha
159 - 0 - 0.87612 Ha
160 - 0 - 0.89179 Ha
161 - 0 - 0.89917 Ha
162 - 0 - 0.92023 Ha
163 - 0 - 0.93074 Ha
164 - 0 - 0.9374 Ha
165 - 0 - 0.94411 Ha
166 - 0 - 0.95876 Ha
167 - 0 - 0.97476 Ha
168 - 0 - 0.991 Ha
169 - 0 - 1.00387 Ha
170 - 0 - 1.01129 Ha
171 - 0 - 1.0259 Ha
172 - 0 - 1.0569 Ha
173 - 0 - 1.05985 Ha
174 - 0 - 1.07598 Ha
175 - 0 - 1.07832 Ha
176 - 0 - 1.09953 Ha
177 - 0 - 1.11646 Ha
178 - 0 - 1.12538 Ha
179 - 0 - 1.14257 Ha
180 - 0 - 1.15316 Ha
181 - 0 - 1.18889 Ha
182 - 0 - 1.20485 Ha
183 - 0 - 1.22223 Ha
184 - 0 - 1.23401 Ha
185 - 0 - 1.23995 Ha
186 - 0 - 1.27542 Ha
187 - 0 - 1.28614 Ha
188 - 0 - 1.31902 Ha
189 - 0 - 1.3316 Ha
190 - 0 - 1.36275 Ha
191 - 0 - 1.39228 Ha
192 - 0 - 1.40395 Ha
193 - 0 - 1.42387 Ha
194 - 0 - 1.4315 Ha
195 - 0 - 1.44804 Ha
196 - 0 - 1.47013 Ha
197 - 0 - 1.47207 Ha
198 - 0 - 1.4764 Ha
199 - 0 - 1.48528 Ha
200 - 0 - 1.49499 Ha
201 - 0 - 1.52101 Ha
202 - 0 - 1.52827 Ha
203 - 0 - 1.54294 Ha
204 - 0 - 1.55766 Ha
205 - 0 - 1.5784 Ha
206 - 0 - 1.63035 Ha
207 - 0 - 1.67394 Ha
208 - 0 - 1.70206 Ha
209 - 0 - 1.71886 Ha
210 - 0 - 1.74316 Ha
211 - 0 - 1.76207 Ha
212 - 0 - 1.7907 Ha
213 - 0 - 1.81318 Ha
214 - 0 - 1.83009 Ha
215 - 0 - 1.84202 Ha
216 - 0 - 1.86811 Ha
217 - 0 - 1.88745 Ha
218 - 0 - 1.91603 Ha
219 - 0 - 1.93297 Ha
220 - 0 - 1.94301 Ha
221 - 0 - 1.94388 Ha
222 - 0 - 1.95207 Ha
223 - 0 - 1.96348 Ha
224 - 0 - 1.98203 Ha
225 - 0 - 1.98726 Ha
226 - 0 - 2.01388 Ha
227 - 0 - 2.0472 Ha
228 - 0 - 2.06575 Ha
229 - 0 - 2.06984 Ha
230 - 0 - 2.08616 Ha
231 - 0 - 2.10171 Ha
232 - 0 - 2.11176 Ha
233 - 0 - 2.12798 Ha
234 - 0 - 2.13124 Ha
235 - 0 - 2.14554 Ha
236 - 0 - 2.16824 Ha
237 - 0 - 2.17508 Ha
238 - 0 - 2.20458 Ha
239 - 0 - 2.21151 Ha
240 - 0 - 2.22464 Ha
241 - 0 - 2.24381 Ha
242 - 0 - 2.25524 Ha
243 - 0 - 2.26349 Ha
244 - 0 - 2.27384 Ha
245 - 0 - 2.29338 Ha
246 - 0 - 2.30231 Ha
247 - 0 - 2.34747 Ha
248 - 0 - 2.35444 Ha
249 - 0 - 2.38505 Ha
250 - 0 - 2.39964 Ha
251 - 0 - 2.40263 Ha
252 - 0 - 2.41343 Ha
253 - 0 - 2.50334 Ha
254 - 0 - 2.5397 Ha
255 - 0 - 2.55947 Ha
256 - 0 - 2.5645 Ha
257 - 0 - 2.58655 Ha
258 - 0 - 2.62873 Ha
259 - 0 - 2.63812 Ha
260 - 0 - 2.64253 Ha
261 - 0 - 2.68124 Ha
262 - 0 - 2.68712 Ha
263 - 0 - 2.69635 Ha
264 - 0 - 2.7353 Ha
265 - 0 - 2.74563 Ha
266 - 0 - 2.75986 Ha
267 - 0 - 2.78124 Ha
268 - 0 - 2.80715 Ha
269 - 0 - 2.82597 Ha
270 - 0 - 2.85032 Ha
271 - 0 - 2.88514 Ha
272 - 0 - 3.00506 Ha
273 - 0 - 3.05581 Ha
274 - 0 - 3.08145 Ha
275 - 0 - 3.09434 Ha
276 - 0 - 3.26858 Ha
277 - 0 - 3.37848 Ha
278 - 0 - 3.46367 Ha
279 - 0 - 4.0584 Ha
280 - 0 - 4.08195 Ha
281 - 0 - 4.09255 Ha
282 - 0 - 4.11308 Ha
283 - 0 - 4.11921 Ha
284 - 0 - 4.16342 Ha
285 - 0 - 4.21684 Ha
286 - 0 - 4.24688 Ha
287 - 0 - 4.30638 Ha
288 - 0 - 4.36584 Ha
289 - 0 - 4.37439 Ha
290 - 0 - 4.41733 Ha
291 - 0 - 4.48922 Ha
292 - 0 - 4.62942 Ha
293 - 0 - 4.72138 Ha
294 - 0 - 4.87825 Ha
295 - 0 - 8.65683 Ha
296 - 0 - 73.43731 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.31445  
2 O -0.51849  
3 C 0.35845  
4 C -0.13907  
5 C 0.35328  
6 C -0.34135  
7 C -0.19643  
8 C -0.33983  
9 H 0.23835  
10 H 0.23698  
11 H 0.23798  
12 O -0.51970  
13 C -0.31500  
14 H 0.22933  
15 H 0.20083  
16 H 0.20387  
17 C -0.05343  
18 C -0.07686  
19 C -0.24658  
20 C -0.22591  
21 C -0.23672  
22 C -0.19111  
23 H 0.24376  
24 H 0.23784  
25 H 0.23908  
26 H 0.25143  
27 Br 0.04889  
28 H 0.22984  
29 H 0.20508  
30 H 0.19998  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1S) 1.999430942 - -10.127127183 Hartree
2 C1 Val(2S) 1.098332477 - -0.274518517 Hartree
3 C1 Ryd(3S) 0.001462132 - 1.154956829 Hartree
4 C1 Ryd(4S) 0.000024932 - 4.191295996 Hartree
5 C1 Val(2p) 1.221615100 - -0.097863060 Hartree
6 C1 Ryd(3p) 0.002827524 - 0.708555274 Hartree
7 C1 Val(2p) 0.771184271 - -0.064776217 Hartree
8 C1 Ryd(3p) 0.002605090 - 0.572743862 Hartree
9 C1 Val(2p) 1.209791377 - -0.095615695 Hartree
10 C1 Ryd(3p) 0.000565457 - 0.615748028 Hartree
11 C1 Ryd(3d) 0.001321068 - 2.042097154 Hartree
12 C1 Ryd(3d) 0.001102174 - 2.107431997 Hartree
13 C1 Ryd(3d) 0.001658484 - 1.998351095 Hartree
14 C1 Ryd(3d) 0.001649315 - 2.135118321 Hartree
15 C1 Ryd(3d) 0.000875131 - 1.996928492 Hartree
16 O2 Cor(1S) 1.999733678 - -18.963496575 Hartree
17 O2 Val(2S) 1.586413188 - -0.853215550 Hartree
18 O2 Ryd(3S) 0.000823398 - 2.326854655 Hartree
19 O2 Ryd(4S) 0.000079353 - 3.460961943 Hartree
20 O2 Val(2p) 1.712388049 - -0.313586409 Hartree
21 O2 Ryd(3p) 0.002383610 - 1.216637211 Hartree
22 O2 Val(2p) 1.428538970 - -0.291513608 Hartree
23 O2 Ryd(3p) 0.000796432 - 1.484457642 Hartree
24 O2 Val(2p) 1.779774841 - -0.298361244 Hartree
25 O2 Ryd(3p) 0.002166719 - 1.125432304 Hartree
26 O2 Ryd(3d) 0.001269732 - 2.470432882 Hartree
27 O2 Ryd(3d) 0.001558495 - 2.122416918 Hartree
28 O2 Ryd(3d) 0.000462532 - 2.154009830 Hartree
29 O2 Ryd(3d) 0.001279288 - 2.366161898 Hartree
30 O2 Ryd(3d) 0.000822865 - 2.173065105 Hartree
31 C3 Cor(1S) 1.998738963 - -10.106590695 Hartree
32 C3 Val(2S) 0.819958064 - -0.119090316 Hartree
33 C3 Ryd(3S) 0.001694791 - 1.228204030 Hartree
34 C3 Ryd(4S) 0.000125813 - 3.920032058 Hartree
35 C3 Val(2p) 0.923156099 - -0.022077229 Hartree
36 C3 Ryd(3p) 0.007984964 - 1.010323928 Hartree
37 C3 Val(2p) 0.944502502 - -0.033728275 Hartree
38 C3 Ryd(3p) 0.004095535 - 0.977653336 Hartree
39 C3 Val(2p) 0.933319679 - -0.087653947 Hartree
40 C3 Ryd(3p) 0.001563339 - 0.722346525 Hartree
41 C3 Ryd(3d) 0.001613933 - 2.400273853 Hartree
42 C3 Ryd(3d) 0.001418062 - 2.103784611 Hartree
43 C3 Ryd(3d) 0.001074709 - 2.134698190 Hartree
44 C3 Ryd(3d) 0.001262543 - 2.453107881 Hartree
45 C3 Ryd(3d) 0.001044022 - 2.232910043 Hartree
46 C4 Cor(1S) 1.998878940 - -10.033339203 Hartree
47 C4 Val(2S) 0.863689891 - -0.117502931 Hartree
48 C4 Ryd(3S) 0.001126360 - 1.159035129 Hartree
49 C4 Ryd(4S) 0.000064610 - 4.273393321 Hartree
50 C4 Val(2p) 1.067037616 - -0.038485706 Hartree
51 C4 Ryd(3p) 0.005258129 - 1.227917961 Hartree
52 C4 Val(2p) 1.088831112 - -0.053489670 Hartree
53 C4 Ryd(3p) 0.004472952 - 1.005278308 Hartree
54 C4 Val(2p) 1.102916367 - -0.087777995 Hartree
55 C4 Ryd(3p) 0.004020302 - 0.799494302 Hartree
56 C4 Ryd(3d) 0.000738128 - 2.449764102 Hartree
57 C4 Ryd(3d) 0.000591760 - 2.177405012 Hartree
58 C4 Ryd(3d) 0.000438568 - 2.187790287 Hartree
59 C4 Ryd(3d) 0.000585194 - 2.443259885 Hartree
60 C4 Ryd(3d) 0.000424477 - 2.252410678 Hartree
61 C5 Cor(1S) 1.998735488 - -10.107682498 Hartree
62 C5 Val(2S) 0.820791589 - -0.120699014 Hartree
63 C5 Ryd(3S) 0.001626202 - 1.225036269 Hartree
64 C5 Ryd(4S) 0.000124930 - 3.916253472 Hartree
65 C5 Val(2p) 1.042078976 - -0.034363504 Hartree
66 C5 Ryd(3p) 0.006354939 - 0.988098551 Hartree
67 C5 Val(2p) 0.794421904 - -0.019765407 Hartree
68 C5 Ryd(3p) 0.005876086 - 0.988779879 Hartree
69 C5 Val(2p) 0.969175131 - -0.092824313 Hartree
70 C5 Ryd(3p) 0.001142751 - 0.722094735 Hartree
71 C5 Ryd(3d) 0.001524923 - 2.448032396 Hartree
72 C5 Ryd(3d) 0.000929012 - 2.094010286 Hartree
73 C5 Ryd(3d) 0.001580425 - 2.150264531 Hartree
74 C5 Ryd(3d) 0.001543236 - 2.400115968 Hartree
75 C5 Ryd(3d) 0.000816969 - 2.216471147 Hartree
76 C6 Cor(1S) 1.999014998 - -10.031764747 Hartree
77 C6 Val(2S) 0.952095160 - -0.157701350 Hartree
78 C6 Ryd(3S) 0.000637309 - 1.227125393 Hartree
79 C6 Ryd(4S) 0.000050967 - 4.034155456 Hartree
80 C6 Val(2p) 1.124371016 - -0.046128414 Hartree
81 C6 Ryd(3p) 0.003811912 - 0.949297561 Hartree
82 C6 Val(2p) 1.132181768 - -0.051044517 Hartree
83 C6 Ryd(3p) 0.003479280 - 0.946366497 Hartree
84 C6 Val(2p) 1.121606038 - -0.094499635 Hartree
85 C6 Ryd(3p) 0.001491416 - 0.722433914 Hartree
86 C6 Ryd(3d) 0.000655333 - 2.368690083 Hartree
87 C6 Ryd(3d) 0.000498978 - 2.032811932 Hartree
88 C6 Ryd(3d) 0.000490672 - 2.055505594 Hartree
89 C6 Ryd(3d) 0.000582239 - 2.391518795 Hartree
90 C6 Ryd(3d) 0.000387675 - 2.161916487 Hartree
91 C7 Cor(1S) 1.999116106 - -10.042532249 Hartree
92 C7 Val(2S) 0.951911695 - -0.157519238 Hartree
93 C7 Ryd(3S) 0.000703422 - 1.336315226 Hartree
94 C7 Ryd(4S) 0.000036586 - 3.910634169 Hartree
95 C7 Val(2p) 1.175523569 - -0.049769404 Hartree
96 C7 Ryd(3p) 0.005134897 - 1.095193789 Hartree
97 C7 Val(2p) 1.061688324 - -0.033636198 Hartree
98 C7 Ryd(3p) 0.004405152 - 0.738414571 Hartree
99 C7 Val(2p) 0.993769585 - -0.085073575 Hartree
100 C7 Ryd(3p) 0.001205340 - 0.650937280 Hartree
101 C7 Ryd(3d) 0.000669403 - 2.318076678 Hartree
102 C7 Ryd(3d) 0.000372060 - 1.955096452 Hartree
103 C7 Ryd(3d) 0.000572084 - 2.132016721 Hartree
104 C7 Ryd(3d) 0.000765865 - 2.309404549 Hartree
105 C7 Ryd(3d) 0.000558362 - 2.143405328 Hartree
106 C8 Cor(1S) 1.999010026 - -10.031107939 Hartree
107 C8 Val(2S) 0.951938516 - -0.156939117 Hartree
108 C8 Ryd(3S) 0.000649354 - 1.223490272 Hartree
109 C8 Ryd(4S) 0.000052127 - 4.039618771 Hartree
110 C8 Val(2p) 1.078656730 - -0.041119317 Hartree
111 C8 Ryd(3p) 0.003920121 - 0.820894393 Hartree
112 C8 Val(2p) 1.190315482 - -0.056178418 Hartree
113 C8 Ryd(3p) 0.003423215 - 1.111267332 Hartree
114 C8 Val(2p) 1.107789217 - -0.092606428 Hartree
115 C8 Ryd(3p) 0.001461863 - 0.687351644 Hartree
116 C8 Ryd(3d) 0.000549170 - 2.391717032 Hartree
117 C8 Ryd(3d) 0.000440710 - 2.103113179 Hartree
118 C8 Ryd(3d) 0.000443422 - 2.011349406 Hartree
119 C8 Ryd(3d) 0.000734311 - 2.338174239 Hartree
120 C8 Ryd(3d) 0.000448238 - 2.171830381 Hartree
121 H9 Val(1S) 0.760787239 - 0.093877233 Hartree
122 H9 Ryd(2S) 0.000867349 - 0.635228273 Hartree
123 H10 Val(1S) 0.762199079 - 0.097455101 Hartree
124 H10 Ryd(2S) 0.000822896 - 0.571058397 Hartree
125 H11 Val(1S) 0.761136833 - 0.093142841 Hartree
126 H11 Ryd(2S) 0.000879540 - 0.635404553 Hartree
127 O12 Cor(1S) 1.999736570 - -18.965500523 Hartree
128 O12 Val(2S) 1.587560963 - -0.855163203 Hartree
129 O12 Ryd(3S) 0.000805169 - 2.295907018 Hartree
130 O12 Ryd(4S) 0.000073290 - 3.483662559 Hartree
131 O12 Val(2p) 1.721297107 - -0.313903265 Hartree
132 O12 Ryd(3p) 0.002111189 - 1.296726882 Hartree
133 O12 Val(2p) 1.432832518 - -0.294755967 Hartree
134 O12 Ryd(3p) 0.001125698 - 1.361513866 Hartree
135 O12 Val(2p) 1.766797862 - -0.298788095 Hartree
136 O12 Ryd(3p) 0.001988410 - 1.160482232 Hartree
137 O12 Ryd(3d) 0.001248454 - 2.488528859 Hartree
138 O12 Ryd(3d) 0.001504618 - 2.044579287 Hartree
139 O12 Ryd(3d) 0.000578976 - 2.215772118 Hartree
140 O12 Ryd(3d) 0.001354195 - 2.350059681 Hartree
141 O12 Ryd(3d) 0.000688681 - 2.164670146 Hartree
142 C13 Cor(1S) 1.999431602 - -10.129238671 Hartree
143 C13 Val(2S) 1.098249281 - -0.276750284 Hartree
144 C13 Ryd(3S) 0.001460586 - 1.152538691 Hartree
145 C13 Ryd(4S) 0.000024791 - 4.189388781 Hartree
146 C13 Val(2p) 1.052660795 - -0.084499273 Hartree
147 C13 Ryd(3p) 0.003107638 - 0.603258091 Hartree
148 C13 Val(2p) 1.009698464 - -0.087945480 Hartree
149 C13 Ryd(3p) 0.002133638 - 0.701727321 Hartree
150 C13 Val(2p) 1.140945304 - -0.092533901 Hartree
151 C13 Ryd(3p) 0.000677457 - 0.586696497 Hartree
152 C13 Ryd(3d) 0.001760571 - 2.183433820 Hartree
153 C13 Ryd(3d) 0.001545936 - 2.147930857 Hartree
154 C13 Ryd(3d) 0.001100536 - 1.952542584 Hartree
155 C13 Ryd(3d) 0.001010075 - 1.969467017 Hartree
156 C13 Ryd(3d) 0.001195839 - 2.010595136 Hartree
157 H14 Val(1S) 0.770128102 - 0.079992781 Hartree
158 H14 Ryd(2S) 0.000539093 - 0.598671309 Hartree
159 H15 Val(1S) 0.797304373 - 0.054249441 Hartree
160 H15 Ryd(2S) 0.001862528 - 0.653246270 Hartree
161 H16 Val(1S) 0.794269556 - 0.056977537 Hartree
162 H16 Ryd(2S) 0.001857424 - 0.653524683 Hartree
163 C17 Cor(1S) 1.998856088 - -10.043647114 Hartree
164 C17 Val(2S) 0.864900258 - -0.121440748 Hartree
165 C17 Ryd(3S) 0.001537851 - 1.091886006 Hartree
166 C17 Ryd(4S) 0.000071763 - 4.346216917 Hartree
167 C17 Val(2p) 1.072578124 - -0.043632630 Hartree
168 C17 Ryd(3p) 0.006069823 - 1.188465768 Hartree
169 C17 Val(2p) 1.038809241 - -0.073539106 Hartree
170 C17 Ryd(3p) 0.005385747 - 0.888988632 Hartree
171 C17 Val(2p) 1.058635422 - -0.066923928 Hartree
172 C17 Ryd(3p) 0.003654963 - 0.845728041 Hartree
173 C17 Ryd(3d) 0.000594274 - 2.281930797 Hartree
174 C17 Ryd(3d) 0.000798670 - 2.328681492 Hartree
175 C17 Ryd(3d) 0.000431144 - 2.389201837 Hartree
176 C17 Ryd(3d) 0.000574203 - 2.389700786 Hartree
177 C17 Ryd(3d) 0.000536180 - 2.103528733 Hartree
178 C18 Cor(1S) 1.998516254 - -10.096268104 Hartree
179 C18 Val(2S) 0.940142621 - -0.201140477 Hartree
180 C18 Ryd(3S) 0.001051169 - 1.109943027 Hartree
181 C18 Ryd(4S) 0.000054054 - 4.144808056 Hartree
182 C18 Val(2p) 1.090371906 - -0.065755667 Hartree
183 C18 Ryd(3p) 0.006874243 - 0.806604853 Hartree
184 C18 Val(2p) 1.021888883 - -0.133206705 Hartree
185 C18 Ryd(3p) 0.003714684 - 0.816910143 Hartree
186 C18 Val(2p) 1.004874740 - -0.133866035 Hartree
187 C18 Ryd(3p) 0.005165069 - 0.888655794 Hartree
188 C18 Ryd(3d) 0.000765507 - 2.131753498 Hartree
189 C18 Ryd(3d) 0.000832403 - 2.234720100 Hartree
190 C18 Ryd(3d) 0.000930674 - 2.161980429 Hartree
191 C18 Ryd(3d) 0.000759404 - 2.270453777 Hartree
192 C18 Ryd(3d) 0.000918376 - 2.008665961 Hartree
193 C19 Cor(1S) 1.998923382 - -10.038337889 Hartree
194 C19 Val(2S) 0.956057884 - -0.163653335 Hartree
195 C19 Ryd(3S) 0.000928149 - 1.119457945 Hartree
196 C19 Ryd(4S) 0.000050194 - 4.099481724 Hartree
197 C19 Val(2p) 1.139662418 - -0.055083910 Hartree
198 C19 Ryd(3p) 0.004676993 - 0.904758629 Hartree
199 C19 Val(2p) 1.044992209 - -0.077107054 Hartree
200 C19 Ryd(3p) 0.002684480 - 0.709827747 Hartree
201 C19 Val(2p) 1.091903414 - -0.067792448 Hartree
202 C19 Ryd(3p) 0.003982765 - 0.826497295 Hartree
203 C19 Ryd(3d) 0.000527831 - 2.105820447 Hartree
204 C19 Ryd(3d) 0.000679079 - 2.177337673 Hartree
205 C19 Ryd(3d) 0.000456603 - 2.316717905 Hartree
206 C19 Ryd(3d) 0.000559143 - 2.238577861 Hartree
207 C19 Ryd(3d) 0.000500091 - 2.025757055 Hartree
208 C20 Cor(1S) 1.999084940 - -10.043039856 Hartree
209 C20 Val(2S) 0.960483702 - -0.164528772 Hartree
210 C20 Ryd(3S) 0.000497693 - 1.297323997 Hartree
211 C20 Ryd(4S) 0.000030425 - 3.929649636 Hartree
212 C20 Val(2p) 1.182144020 - -0.050318321 Hartree
213 C20 Ryd(3p) 0.004941575 - 1.082466473 Hartree
214 C20 Val(2p) 1.033084556 - -0.072240059 Hartree
215 C20 Ryd(3p) 0.002219460 - 0.691411426 Hartree
216 C20 Val(2p) 1.037673907 - -0.056805143 Hartree
217 C20 Ryd(3p) 0.002938071 - 0.680187091 Hartree
218 C20 Ryd(3d) 0.000541333 - 2.045821197 Hartree
219 C20 Ryd(3d) 0.000517239 - 2.180165814 Hartree
220 C20 Ryd(3d) 0.000413597 - 2.360916195 Hartree
221 C20 Ryd(3d) 0.000694639 - 2.166165579 Hartree
222 C20 Ryd(3d) 0.000649121 - 2.060720168 Hartree
223 C21 Cor(1S) 1.999086015 - -10.039262236 Hartree
224 C21 Val(2S) 0.959473294 - -0.162510299 Hartree
225 C21 Ryd(3S) 0.000558409 - 1.280697296 Hartree
226 C21 Ryd(4S) 0.000035065 - 3.948187761 Hartree
227 C21 Val(2p) 1.065666986 - -0.030150046 Hartree
228 C21 Ryd(3p) 0.004557072 - 0.710513856 Hartree
229 C21 Val(2p) 1.082749732 - -0.077280578 Hartree
230 C21 Ryd(3p) 0.002439091 - 0.835058227 Hartree
231 C21 Val(2p) 1.116060948 - -0.066755839 Hartree
232 C21 Ryd(3p) 0.003315739 - 0.919166942 Hartree
233 C21 Ryd(3d) 0.000576295 - 2.138781721 Hartree
234 C21 Ryd(3d) 0.000584885 - 2.230320161 Hartree
235 C21 Ryd(3d) 0.000663907 - 2.207994957 Hartree
236 C21 Ryd(3d) 0.000493315 - 2.272759058 Hartree
237 C21 Ryd(3d) 0.000458826 - 1.988810586 Hartree
238 C22 Cor(1S) 1.999011770 - -10.038197204 Hartree
239 C22 Val(2S) 0.951160167 - -0.152531604 Hartree
240 C22 Ryd(3S) 0.000696528 - 1.164415555 Hartree
241 C22 Ryd(4S) 0.000050720 - 4.099029069 Hartree
242 C22 Val(2p) 1.140135792 - -0.042673597 Hartree
243 C22 Ryd(3p) 0.003943935 - 1.015893435 Hartree
244 C22 Val(2p) 1.021697847 - -0.067732730 Hartree
245 C22 Ryd(3p) 0.001983982 - 0.716607506 Hartree
246 C22 Val(2p) 1.066272590 - -0.058453261 Hartree
247 C22 Ryd(3p) 0.003299804 - 0.818580312 Hartree
248 C22 Ryd(3d) 0.000553668 - 2.127510765 Hartree
249 C22 Ryd(3d) 0.000764133 - 2.207169520 Hartree
250 C22 Ryd(3d) 0.000436509 - 2.337335404 Hartree
251 C22 Ryd(3d) 0.000599648 - 2.244311427 Hartree
252 C22 Ryd(3d) 0.000506058 - 2.061821327 Hartree
253 H23 Val(1S) 0.755318321 - 0.103597929 Hartree
254 H23 Ryd(2S) 0.000917966 - 0.578077801 Hartree
255 H24 Val(1S) 0.761299489 - 0.098497171 Hartree
256 H24 Ryd(2S) 0.000856674 - 0.567834557 Hartree
257 H25 Val(1S) 0.760103496 - 0.097562427 Hartree
258 H25 Ryd(2S) 0.000821367 - 0.566644717 Hartree
259 H26 Val(1S) 0.747437429 - 0.102962799 Hartree
260 H26 Ryd(2S) 0.001133639 - 0.575690775 Hartree
261 Br27 Cor(1S) 2.000000000 - -476.678324476 Hartree
262 Br27 Cor(2S) 1.999963379 - -67.947490140 Hartree
263 Br27 Cor(3S) 1.999755584 - -8.330976082 Hartree
264 Br27 Val(4S) 1.863316150 - -0.988046761 Hartree
265 Br27 Ryd(5S) 0.003928809 - 0.460392716 Hartree
266 Br27 Ryd(6S) 0.000040468 - 1.732248634 Hartree
267 Br27 Ryd(8S) 0.000001196 - 55.404350331 Hartree
268 Br27 Ryd(7S) 0.000000205 - 26.391237649 Hartree
269 Br27 Cor(2p) 1.999991505 - -56.371237668 Hartree
270 Br27 Cor(3p) 1.999983523 - -6.503239752 Hartree
271 Br27 Val(4p) 1.954386197 - -0.273351040 Hartree
272 Br27 Ryd(5p) 0.001083234 - 0.594214317 Hartree
273 Br27 Cor(2p) 1.999987256 - -56.372514374 Hartree
274 Br27 Cor(3p) 1.999939595 - -6.507013327 Hartree
275 Br27 Val(4p) 1.635610205 - -0.255014945 Hartree
276 Br27 Ryd(5p) 0.002312253 - 0.546861335 Hartree
277 Br27 Cor(2p) 1.999980613 - -56.373148491 Hartree
278 Br27 Cor(3p) 1.999914624 - -6.508824181 Hartree
279 Br27 Val(4p) 1.481666853 - -0.244968034 Hartree
280 Br27 Ryd(5p) 0.002811312 - 0.566598509 Hartree
281 Br27 Cor(3d) 1.999972294 - -2.627359087 Hartree
282 Br27 Ryd(4d) 0.000536123 - 0.681894152 Hartree
283 Br27 Cor(3d) 1.999959301 - -2.629293084 Hartree
284 Br27 Ryd(4d) 0.000821053 - 0.763648748 Hartree
285 Br27 Cor(3d) 1.999791901 - -2.633113782 Hartree
286 Br27 Ryd(4d) 0.002057063 - 1.003738359 Hartree
287 Br27 Cor(3d) 1.999951528 - -2.627337746 Hartree
288 Br27 Ryd(4d) 0.001266658 - 0.649964737 Hartree
289 Br27 Cor(3d) 1.999916371 - -2.632550370 Hartree
290 Br27 Ryd(4d) 0.002166048 - 0.742061039 Hartree
291 H28 Val(1S) 0.769622727 - 0.082617791 Hartree
292 H28 Ryd(2S) 0.000538067 - 0.601057843 Hartree
293 H29 Val(1S) 0.793043161 - 0.060037489 Hartree
294 H29 Ryd(2S) 0.001880638 - 0.654644532 Hartree
295 H30 Val(1S) 0.798174058 - 0.055875123 Hartree
296 H30 Ryd(2S) 0.001849744 - 0.656437024 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 BD(1)C1(O2) 1s(20.97%)p3.76(78.76%)d0.01(0.27%) 0.639755921 - -0.058083776 Hartree
2 BD(1)O2(C1) 2s(28.43%)p2.52(71.51%)d0.00(0.06%) 1.360931129 - -0.453336952 Hartree
3 BD(1)C1(H28) 1s(26.12%)p2.83(73.81%)d0.00(0.07%) 1.228965940 - -0.141596399 Hartree
4 BD(1)H28(C1) 28s(100.00%) 0.769622125 - 0.083127995 Hartree
5 BD(1)C1(H29) 1s(26.53%)p2.77(73.39%)d0.00(0.07%) 1.222298692 - -0.150271523 Hartree
6 BD(1)H29(C1) 29s(100.00%) 0.793026001 - 0.062689436 Hartree
7 BD(1)C1(H30) 1s(26.45%)p2.78(73.48%)d0.00(0.07%) 1.217775538 - -0.150111882 Hartree
8 BD(1)H30(C1) 30s(100.00%) 0.798156935 - 0.058511499 Hartree
9 BD(1)O2(C3) 2s(33.41%)p1.99(66.53%)d0.00(0.07%) 1.350936568 - -0.468940433 Hartree
10 BD(1)C3(O2) 3s(24.62%)p3.05(75.17%)d0.01(0.21%) 0.667736896 - -0.033095263 Hartree
11 BD(1)C3(C4) 3s(36.69%)p1.72(63.28%)d0.00(0.04%) 0.981855708 - -0.047267980 Hartree
12 BD(1)C4(C3) 4s(34.08%)p1.93(65.88%)d0.00(0.04%) 1.012268185 - -0.062406233 Hartree
13 BD(1)C3(C8) 3s(38.55%)p1.59(61.42%)d0.00(0.04%) 1.010605954 - -0.066321108 Hartree
14 BD(1)C8(C3) 8s(33.83%)p1.95(66.13%)d0.00(0.05%) 0.995303971 - -0.053913249 Hartree
15 BD(2)C3(C8) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.964869756 - -0.102231116 Hartree
16 BD(2)C8(C3) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.105311560 - -0.101651212 Hartree
17 BD(1)C4(C5) 4s(34.10%)p1.93(65.86%)d0.00(0.04%) 1.011687479 - -0.062422160 Hartree
18 BD(1)C5(C4) 5s(36.80%)p1.72(63.16%)d0.00(0.04%) 0.982292460 - -0.047885309 Hartree
19 BD(2)C4(C5) 4s(0.01%)p1.00(99.96%)d0.00(0.03%) 1.107423398 - -0.094987024 Hartree
20 BD(2)C5(C4) 5s(0.01%)p1.00(99.95%)d0.00(0.04%) 0.970372085 - -0.103452086 Hartree
21 BD(1)C4(C17) 4s(31.79%)p2.14(68.18%)d0.00(0.03%) 0.993159166 - -0.069759027 Hartree
22 BD(1)C17(C4) 17s(31.91%)p2.13(68.06%)d0.00(0.03%) 1.001489391 - -0.080500383 Hartree
23 BD(1)C5(C6) 5s(38.49%)p1.60(61.47%)d0.00(0.04%) 1.010654822 - -0.067272522 Hartree
24 BD(1)C6(C5) 6s(33.79%)p1.96(66.17%)d0.00(0.05%) 0.995027939 - -0.054979079 Hartree
25 BD(1)C5(O12) 5s(24.56%)p3.06(75.23%)d0.01(0.22%) 0.667348447 - -0.035383247 Hartree
26 BD(1)O12(C5) 12s(33.28%)p2.00(66.65%)d0.00(0.07%) 1.351104888 - -0.469646669 Hartree
27 BD(1)C6(C7) 6s(35.92%)p1.78(64.05%)d0.00(0.04%) 1.002334244 - -0.042594343 Hartree
28 BD(1)C7(C6) 7s(35.39%)p1.82(64.57%)d0.00(0.04%) 0.988209939 - -0.040875116 Hartree
29 BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.107167388 - -0.102259711 Hartree
30 BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.979245747 - -0.095323701 Hartree
31 BD(1)C6(H11) 6s(30.25%)p2.30(69.70%)d0.00(0.05%) 1.229648790 - -0.132232303 Hartree
32 BD(1)H11(C6) 11s(100.00%) 0.761135788 - 0.093782992 Hartree
33 BD(1)C7(C8) 7s(35.39%)p1.82(64.57%)d0.00(0.04%) 0.988530627 - -0.040953390 Hartree
34 BD(1)C8(C7) 8s(35.87%)p1.79(64.09%)d0.00(0.04%) 1.002022625 - -0.042260752 Hartree
35 BD(1)C7(H10) 7s(29.18%)p2.43(70.77%)d0.00(0.05%) 1.231332937 - -0.130437071 Hartree
36 BD(1)H10(C7) 10s(100.00%) 0.762197884 - 0.098130288 Hartree
37 BD(1)C8(H9) 8s(30.25%)p2.30(69.70%)d0.00(0.05%) 1.230004011 - -0.131836845 Hartree
38 BD(1)H9(C8) 9s(100.00%) 0.760786193 - 0.094517796 Hartree
39 BD(1)O12(C13) 12s(28.42%)p2.52(71.51%)d0.00(0.06%) 1.359879486 - -0.454583042 Hartree
40 BD(1)C13(O12) 13s(21.00%)p3.75(78.73%)d0.01(0.27%) 0.640811999 - -0.060504110 Hartree
41 BD(1)C13(H14) 13s(26.10%)p2.83(73.83%)d0.00(0.07%) 1.228479642 - -0.143711632 Hartree
42 BD(1)H14(C13) 14s(100.00%) 0.770127494 - 0.080504874 Hartree
43 BD(1)C13(H15) 13s(26.45%)p2.78(73.47%)d0.00(0.07%) 1.218722492 - -0.152404624 Hartree
44 BD(1)H15(C13) 15s(100.00%) 0.797286904 - 0.056913926 Hartree
45 BD(1)C13(H16) 13s(26.52%)p2.77(73.41%)d0.00(0.07%) 1.221425481 - -0.152433081 Hartree
46 BD(1)H16(C13) 16s(100.00%) 0.794252094 - 0.059649939 Hartree
47 BD(1)C17(C18) 17s(33.93%)p1.95(66.03%)d0.00(0.04%) 1.012833370 - -0.066787982 Hartree
48 BD(1)C18(C17) 18s(39.54%)p1.53(60.42%)d0.00(0.04%) 0.998596985 - -0.064752707 Hartree
49 BD(2)C17(C18) 17s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.000124417 - -0.089336859 Hartree
50 BD(2)C18(C17) 18s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.062930981 - -0.122941805 Hartree
51 BD(1)C17(C22) 17s(34.15%)p1.93(65.82%)d0.00(0.03%) 1.023018767 - -0.062246529 Hartree
52 BD(1)C22(C17) 22s(34.93%)p1.86(65.03%)d0.00(0.04%) 0.965492865 - -0.034136223 Hartree
53 BD(1)C18(C19) 18s(39.39%)p1.54(60.57%)d0.00(0.04%) 1.017751941 - -0.078793347 Hartree
54 BD(1)C19(C18) 19s(34.60%)p1.89(65.36%)d0.00(0.04%) 0.985452508 - -0.053562842 Hartree
55 BD(1)C18(Br27) 18s(21.06%)p3.74(78.85%)d0.00(0.10%) 0.981311626 - -0.254600390 Hartree
56 BD(1)Br27(C18) 27s(14.03%)p6.11(85.70%)d0.02(0.27%) 1.038277009 - -0.265549623 Hartree
57 BD(1)C19(C20) 19s(35.51%)p1.82(64.45%)d0.00(0.04%) 1.003706111 - -0.052345633 Hartree
58 BD(1)C20(C19) 20s(35.00%)p1.86(64.96%)d0.00(0.04%) 0.986040896 - -0.044051225 Hartree
59 BD(2)C19(C20) 19s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.002760826 - -0.100408520 Hartree
60 BD(2)C20(C19) 20s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.998619616 - -0.099069651 Hartree
61 BD(1)C19(H26) 19s(29.86%)p2.35(70.09%)d0.00(0.05%) 1.245352846 - -0.138815916 Hartree
62 BD(1)H26(C19) 26s(100.00%) 0.747434678 - 0.103999053 Hartree
63 BD(1)C20(C21) 20s(35.34%)p1.83(64.62%)d0.00(0.04%) 0.999602737 - -0.048661459 Hartree
64 BD(1)C21(C20) 21s(35.05%)p1.85(64.91%)d0.00(0.04%) 0.996793281 - -0.046870536 Hartree
65 BD(1)C20(H25) 20s(29.62%)p2.37(70.33%)d0.00(0.05%) 1.233639725 - -0.134250756 Hartree
66 BD(1)H25(C20) 25s(100.00%) 0.760102020 - 0.098310916 Hartree
67 BD(1)C21(C22) 21s(35.21%)p1.84(64.75%)d0.00(0.04%) 0.994184019 - -0.042313943 Hartree
68 BD(1)C22(C21) 22s(35.70%)p1.80(64.26%)d0.00(0.04%) 1.000182426 - -0.046735270 Hartree
69 BD(2)C21(C22) 21s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.004643040 - -0.097227237 Hartree
70 BD(2)C22(C21) 22s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.980641893 - -0.093920729 Hartree
71 BD(1)C21(H24) 21s(29.70%)p2.37(70.25%)d0.00(0.05%) 1.232962889 - -0.132212259 Hartree
72 BD(1)H24(C21) 24s(100.00%) 0.761297991 - 0.099249757 Hartree
73 BD(1)C22(H23) 22s(29.32%)p2.41(70.63%)d0.00(0.05%) 1.236626885 - -0.129961362 Hartree
74 BD(1)H23(C22) 23s(100.00%) 0.755316695 - 0.104376812 Hartree
75 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999427169 - -10.127003211 Hartree
76 CR(1)O2 s(100.00%) 1.999733612 - -18.964075967 Hartree
77 CR(1)C3 s(100.00%) 1.998742249 - -10.106949623 Hartree
78 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998877599 - -10.033621108 Hartree
79 CR(1)C5 s(100.00%) 1.998738633 - -10.108040986 Hartree
80 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999016690 - -10.032301396 Hartree
81 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999120676 - -10.042734217 Hartree
82 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999011766 - -10.031648259 Hartree
83 CR(1)O12 s(100.00%) 1.999736494 - -18.966076805 Hartree
84 CR(1)C13 s(100.00%)p0.00(0.00%) 1.999427857 - -10.129113667 Hartree
85 CR(1)C17 s(100.00%)p0.00(0.00%) 1.998852537 - -10.044141077 Hartree
86 CR(1)C18 s(100.00%)p0.00(0.00%) 1.998523871 - -10.096523677 Hartree
87 CR(1)C19 s(100.00%)p0.00(0.00%) 1.998925876 - -10.038960655 Hartree
88 CR(1)C20 s(100.00%)p0.00(0.00%) 1.999088979 - -10.043340613 Hartree
89 CR(1)C21 s(100.00%)p0.00(0.00%) 1.999089433 - -10.039622485 Hartree
90 CR(1)C22 s(100.00%)p0.00(0.00%) 1.999016630 - -10.038442993 Hartree
91 CR(1)Br27 s(100.00%) 2.000000000 - -476.678324430 Hartree
92 CR(2)Br27 s(100.00%) 1.999963250 - -67.947682782 Hartree
93 CR(3)Br27 s(100.00%)p0.00(0.00%) 1.999755146 - -8.331265097 Hartree
94 CR(4)Br27 s(0.00%)p1.00(100.00%) 1.999991503 - -56.371234877 Hartree
95 CR(5)Br27 s(0.00%)p1.00(100.00%) 1.999983498 - -6.503264904 Hartree
96 CR(6)Br27 s(0.00%)p1.00(100.00%) 1.999987240 - -56.372510692 Hartree
97 CR(7)Br27 s(0.00%)p1.00(100.00%) 1.999939582 - -6.506959971 Hartree
98 CR(8)Br27 s(0.00%)p1.00(100.00%) 1.999980591 - -56.373146957 Hartree
99 CR(9)Br27 s(0.00%)p1.00(100.00%) 1.999914575 - -6.508753311 Hartree
100 CR(10)Br27 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999972097 - -2.627359168 Hartree
101 CR(11)Br27 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999959035 - -2.629293216 Hartree
102 CR(12)Br27 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999791882 - -2.633113888 Hartree
103 CR(13)Br27 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999951314 - -2.627337882 Hartree
104 CR(14)Br27 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999915412 - -2.632550581 Hartree
105 LP(1)O2 s(38.09%)p1.62(61.85%)d0.00(0.06%) 1.962114580 - -0.532148465 Hartree
106 LP(2)O2 s(0.05%)p99.99(99.86%)d1.84(0.09%) 1.838514259 - -0.299041360 Hartree
107 LP(1)O12 s(38.27%)p1.61(61.67%)d0.00(0.06%) 1.962650762 - -0.534618706 Hartree
108 LP(2)O12 s(0.00%)p1.00(99.90%)d0.00(0.09%) 1.840219837 - -0.300573580 Hartree
109 LP(1)Br27 s(86.21%)p0.16(13.78%)d0.00(0.00%) 1.994847757 - -0.931672089 Hartree
110 LP(2)Br27 s(0.03%)p99.99(99.96%)d0.29(0.01%) 1.974579697 - -0.274970368 Hartree
111 LP(3)Br27 s(0.00%)p1.00(99.97%)d0.00(0.02%) 1.938740896 - -0.274496945 Hartree
112 RY*(1)C1 s(20.31%)p2.51(51.01%)d1.41(28.67%) 0.002352694 - 1.144573036 Hartree
113 RY*(2)C1 s(0.64%)p99.99(94.69%)d7.28(4.67%) 0.001649440 - 0.774222745 Hartree
114 RY*(3)C1 s(0.01%)p1.00(0.51%)d99.99(99.49%) 0.001502392 - 1.993558108 Hartree
115 RY*(4)C1 s(8.88%)p3.19(28.38%)d7.06(62.73%) 0.000391953 - 1.613428115 Hartree
116 RY*(5)C1 s(0.47%)p99.99(90.72%)d18.92(8.81%) 0.000279757 - 0.697715218 Hartree
117 RY*(6)C1 s(14.52%)p0.30(4.32%)d5.59(81.16%) 0.000031935 - 1.976764567 Hartree
118 RY*(7)C1 s(0.79%)p4.05(3.20%)d99.99(96.01%) 0.000002708 - 1.974809604 Hartree
119 RY*(8)C1 s(56.55%)p0.46(25.90%)d0.31(17.55%) 0.000004878 - 1.164447395 Hartree
120 RY*(9)C1 s(97.20%)p0.01(1.01%)d0.02(1.79%) 0.000001824 - 4.081851908 Hartree
121 RY*(10)C1 s(0.55%)p1.50(0.82%)d99.99(98.63%) 0.000004634 - 2.069022470 Hartree
122 RY*(1)O2 s(19.10%)p3.78(72.19%)d0.46(8.71%) 0.002659725 - 1.209480370 Hartree
123 RY*(2)O2 s(2.28%)p41.20(94.07%)d1.60(3.64%) 0.002365905 - 1.103000643 Hartree
124 RY*(3)O2 s(8.05%)p9.47(76.24%)d1.95(15.71%) 0.000563800 - 1.805593405 Hartree
125 RY*(4)O2 s(2.86%)p0.46(1.32%)d33.46(95.82%) 0.000251581 - 2.017794389 Hartree
126 RY*(5)O2 s(68.19%)p0.31(21.11%)d0.16(10.71%) 0.000200932 - 2.189214748 Hartree
127 RY*(6)O2 s(42.16%)p0.35(14.81%)d1.02(43.04%) 0.000093143 - 2.947173733 Hartree
128 RY*(7)O2 s(42.39%)p0.22(9.22%)d1.14(48.39%) 0.000051914 - 2.949314083 Hartree
129 RY*(8)O2 s(0.31%)p5.35(1.64%)d99.99(98.05%) 0.000026221 - 2.077645598 Hartree
130 RY*(9)O2 s(13.96%)p0.45(6.29%)d5.71(79.75%) 0.000036154 - 2.432083957 Hartree
131 RY*(10)O2 s(0.74%)p4.55(3.36%)d99.99(95.90%) 0.000011627 - 2.166499251 Hartree
132 RY*(1)C3 s(2.86%)p33.12(94.83%)d0.80(2.30%) 0.007371363 - 1.018812500 Hartree
133 RY*(2)C3 s(0.14%)p99.99(86.77%)d95.50(13.09%) 0.004349133 - 1.238734014 Hartree
134 RY*(3)C3 s(0.03%)p18.30(0.50%)d99.99(99.48%) 0.002246314 - 1.975719790 Hartree
135 RY*(4)C3 s(60.35%)p0.06(3.71%)d0.60(35.94%) 0.001686340 - 1.741524521 Hartree
136 RY*(5)C3 s(0.01%)p12.57(0.16%)d99.99(99.83%) 0.000915652 - 1.940742905 Hartree
137 RY*(6)C3 s(0.08%)p99.99(97.20%)d33.76(2.72%) 0.000526886 - 0.725203938 Hartree
138 RY*(7)C3 s(28.24%)p0.29(8.29%)d2.25(63.47%) 0.000322334 - 1.957426653 Hartree
139 RY*(8)C3 s(10.98%)p0.72(7.88%)d7.39(81.14%) 0.000211198 - 2.222225248 Hartree
140 RY*(9)C3 s(80.46%)p0.01(0.51%)d0.24(19.03%) 0.000091251 - 3.814901379 Hartree
141 RY*(10)C3 s(16.99%)p0.02(0.33%)d4.86(82.67%) 0.000021982 - 2.534768137 Hartree
142 RY*(1)C4 s(1.36%)p70.29(95.79%)d2.09(2.85%) 0.005245645 - 1.301093802 Hartree
143 RY*(2)C4 s(0.53%)p99.99(96.42%)d5.71(3.05%) 0.004920034 - 0.913787215 Hartree
144 RY*(3)C4 s(0.09%)p99.99(98.22%)d19.02(1.69%) 0.003353994 - 0.957244812 Hartree
145 RY*(4)C4 s(97.22%)p0.02(1.77%)d0.01(1.01%) 0.000880453 - 1.195440380 Hartree
146 RY*(5)C4 s(0.15%)p1.33(0.19%)d99.99(99.66%) 0.000510204 - 2.003256752 Hartree
147 RY*(6)C4 s(0.01%)p99.99(1.32%)d99.99(98.67%) 0.000459592 - 2.376153622 Hartree
148 RY*(7)C4 s(0.33%)p9.01(2.98%)d99.99(96.69%) 0.000138501 - 2.119026693 Hartree
149 RY*(8)C4 s(48.23%)p0.05(2.25%)d1.03(49.51%) 0.000065979 - 3.291473468 Hartree
150 RY*(9)C4 s(50.20%)p0.01(0.72%)d0.98(49.08%) 0.000039484 - 3.401504739 Hartree
151 RY*(10)C4 s(1.90%)p0.24(0.45%)d51.44(97.65%) 0.000044694 - 2.409367549 Hartree
152 RY*(1)C5 s(2.41%)p39.53(95.17%)d1.01(2.42%) 0.007143513 - 1.016381824 Hartree
153 RY*(2)C5 s(0.14%)p99.99(86.89%)d93.57(12.97%) 0.004337037 - 1.238877977 Hartree
154 RY*(3)C5 s(0.01%)p1.00(0.14%)d99.99(99.85%) 0.002179557 - 1.970749039 Hartree
155 RY*(4)C5 s(60.20%)p0.04(2.12%)d0.63(37.68%) 0.001624927 - 1.778178000 Hartree
156 RY*(5)C5 s(0.03%)p26.66(0.80%)d99.99(99.17%) 0.000944597 - 1.931495838 Hartree
157 RY*(6)C5 s(1.49%)p63.22(94.50%)d2.68(4.01%) 0.000477059 - 0.746369498 Hartree
158 RY*(7)C5 s(29.61%)p0.34(10.11%)d2.04(60.28%) 0.000290245 - 1.913038850 Hartree
159 RY*(8)C5 s(9.07%)p1.06(9.65%)d8.96(81.28%) 0.000211066 - 2.216781810 Hartree
160 RY*(9)C5 s(82.46%)p0.01(0.53%)d0.21(17.01%) 0.000090364 - 3.825781108 Hartree
161 RY*(10)C5 s(14.72%)p0.02(0.28%)d5.78(85.00%) 0.000017745 - 2.498202703 Hartree
162 RY*(1)C6 s(0.05%)p99.99(92.42%)d99.99(7.53%) 0.003473579 - 1.297151581 Hartree
163 RY*(2)C6 s(0.44%)p99.99(98.13%)d3.26(1.43%) 0.002698743 - 0.837430269 Hartree
164 RY*(3)C6 s(0.02%)p99.99(87.92%)d99.99(12.07%) 0.000950611 - 0.780047830 Hartree
165 RY*(4)C6 s(0.46%)p16.59(7.62%)d99.99(91.92%) 0.000499489 - 1.852696058 Hartree
166 RY*(5)C6 s(90.36%)p0.01(1.02%)d0.10(8.62%) 0.000355360 - 1.241598087 Hartree
167 RY*(6)C6 s(5.37%)p0.30(1.61%)d17.33(93.02%) 0.000064245 - 2.338844946 Hartree
168 RY*(7)C6 s(44.52%)p0.05(2.18%)d1.20(53.29%) 0.000047830 - 3.267148822 Hartree
169 RY*(8)C6 s(0.62%)p5.31(3.29%)d99.99(96.09%) 0.000025581 - 2.027243115 Hartree
170 RY*(9)C6 s(53.92%)p0.06(3.30%)d0.79(42.78%) 0.000023337 - 3.107597126 Hartree
171 RY*(10)C6 s(4.29%)p0.61(2.63%)d21.67(93.08%) 0.000020936 - 2.123292047 Hartree
172 RY*(1)C7 s(0.67%)p99.99(92.41%)d10.40(6.93%) 0.004971402 - 1.289576882 Hartree
173 RY*(2)C7 s(0.00%)p1.00(99.00%)d0.01(1.00%) 0.003190185 - 0.716710766 Hartree
174 RY*(3)C7 s(0.01%)p56.82(0.71%)d99.99(99.27%) 0.000902424 - 1.949793044 Hartree
175 RY*(4)C7 s(0.07%)p99.99(88.86%)d99.99(11.06%) 0.000430218 - 0.733557863 Hartree
176 RY*(5)C7 s(98.50%)p0.00(0.35%)d0.01(1.15%) 0.000319993 - 1.255389670 Hartree
177 RY*(6)C7 s(0.00%)p1.00(1.04%)d94.73(98.95%) 0.000099466 - 2.380933024 Hartree
178 RY*(7)C7 s(53.43%)p0.01(0.39%)d0.86(46.18%) 0.000044491 - 3.344854811 Hartree
179 RY*(8)C7 s(16.37%)p0.40(6.63%)d4.70(77.00%) 0.000020617 - 2.394620928 Hartree
180 RY*(9)C7 s(13.44%)p0.45(6.02%)d5.99(80.53%) 0.000006262 - 2.177625406 Hartree
181 RY*(10)C7 s(17.54%)p0.27(4.73%)d4.43(77.73%) 0.000007465 - 2.328225200 Hartree
182 RY*(1)C8 s(0.06%)p99.99(92.48%)d99.99(7.46%) 0.003501215 - 1.298031103 Hartree
183 RY*(2)C8 s(0.45%)p99.99(98.12%)d3.14(1.42%) 0.002691439 - 0.836627069 Hartree
184 RY*(3)C8 s(0.05%)p99.99(95.38%)d88.51(4.57%) 0.000910965 - 0.679128574 Hartree
185 RY*(4)C8 s(0.08%)p6.53(0.54%)d99.99(99.38%) 0.000525291 - 1.955047441 Hartree
186 RY*(5)C8 s(91.31%)p0.01(1.00%)d0.08(7.69%) 0.000365778 - 1.226928204 Hartree
187 RY*(6)C8 s(4.93%)p0.32(1.59%)d18.96(93.48%) 0.000065574 - 2.352707620 Hartree
188 RY*(7)C8 s(66.16%)p0.00(0.29%)d0.51(33.54%) 0.000041710 - 3.616757250 Hartree
189 RY*(8)C8 s(3.04%)p1.93(5.85%)d30.01(91.12%) 0.000038245 - 2.113126912 Hartree
190 RY*(9)C8 s(0.26%)p14.22(3.74%)d99.99(96.00%) 0.000023862 - 1.971432815 Hartree
191 RY*(10)C8 s(33.70%)p0.03(1.13%)d1.93(65.17%) 0.000014489 - 2.832378759 Hartree
192 RY*(1)H9 s(100.00%) 0.000868395 - 0.634587710 Hartree
193 RY*(1)H10 s(100.00%) 0.000824091 - 0.570383209 Hartree
194 RY*(1)H11 s(100.00%) 0.000880584 - 0.634764402 Hartree
195 RY*(1)O12 s(20.95%)p3.31(69.33%)d0.46(9.72%) 0.002601388 - 1.212411810 Hartree
196 RY*(2)O12 s(0.13%)p99.99(97.10%)d21.23(2.77%) 0.002307682 - 1.092803254 Hartree
197 RY*(3)O12 s(9.10%)p8.29(75.46%)d1.70(15.44%) 0.000560645 - 1.808437716 Hartree
198 RY*(4)O12 s(1.77%)p0.38(0.68%)d55.18(97.55%) 0.000254229 - 2.013982643 Hartree
199 RY*(5)O12 s(67.75%)p0.30(20.15%)d0.18(12.10%) 0.000190054 - 2.163717583 Hartree
200 RY*(6)O12 s(39.00%)p0.44(17.33%)d1.12(43.67%) 0.000087246 - 2.910212583 Hartree
201 RY*(7)O12 s(43.83%)p0.20(8.83%)d1.08(47.35%) 0.000050600 - 2.975355391 Hartree
202 RY*(8)O12 s(15.08%)p0.46(6.88%)d5.17(78.04%) 0.000033001 - 2.445214245 Hartree
203 RY*(9)O12 s(0.16%)p18.51(3.04%)d99.99(96.80%) 0.000014809 - 2.020895367 Hartree
204 RY*(10)O12 s(2.25%)p0.65(1.46%)d42.73(96.29%) 0.000012577 - 2.216259805 Hartree
205 RY*(1)C13 s(20.22%)p2.47(49.85%)d1.48(29.93%) 0.002323278 - 1.171456692 Hartree
206 RY*(2)C13 s(0.84%)p99.99(95.40%)d4.46(3.76%) 0.001624708 - 0.753917331 Hartree
207 RY*(3)C13 s(0.00%)p1.00(0.53%)d99.99(99.47%) 0.001508609 - 1.988458229 Hartree
208 RY*(4)C13 s(9.60%)p2.44(23.44%)d6.98(66.97%) 0.000383647 - 1.683459944 Hartree
209 RY*(5)C13 s(0.02%)p99.99(95.01%)d99.99(4.97%) 0.000250089 - 0.621735116 Hartree
210 RY*(6)C13 s(13.88%)p0.30(4.20%)d5.90(81.92%) 0.000032659 - 1.976458393 Hartree
211 RY*(7)C13 s(97.23%)p0.01(1.00%)d0.02(1.77%) 0.000001818 - 4.081423125 Hartree
212 RY*(8)C13 s(54.87%)p0.45(24.95%)d0.37(20.19%) 0.000003701 - 1.180356987 Hartree
213 RY*(9)C13 s(3.20%)p1.76(5.64%)d28.47(91.16%) 0.000001834 - 1.890433863 Hartree
214 RY*(10)C13 s(0.06%)p8.59(0.54%)d99.99(99.39%) 0.000004697 - 2.117078621 Hartree
215 RY*(1)H14 s(100.00%) 0.000539701 - 0.598159217 Hartree
216 RY*(1)H15 s(100.00%) 0.001879996 - 0.650581784 Hartree
217 RY*(1)H16 s(100.00%) 0.001874886 - 0.650852281 Hartree
218 RY*(1)C17 s(0.03%)p99.99(96.05%)d99.99(3.92%) 0.006247216 - 1.298382741 Hartree
219 RY*(2)C17 s(0.00%)p1.00(98.15%)d0.02(1.85%) 0.005166667 - 0.868079412 Hartree
220 RY*(3)C17 s(0.44%)p99.99(95.86%)d8.51(3.71%) 0.002953995 - 0.947076251 Hartree
221 RY*(4)C17 s(99.19%)p0.00(0.46%)d0.00(0.35%) 0.001257227 - 1.102034554 Hartree
222 RY*(5)C17 s(0.01%)p1.00(0.26%)d99.99(99.73%) 0.000602701 - 2.012381683 Hartree
223 RY*(6)C17 s(0.11%)p33.95(3.60%)d99.99(96.29%) 0.000513366 - 2.310226851 Hartree
224 RY*(7)C17 s(0.04%)p48.37(1.70%)d99.99(98.26%) 0.000161494 - 2.143685862 Hartree
225 RY*(8)C17 s(13.38%)p0.24(3.26%)d6.23(83.36%) 0.000101547 - 2.679497357 Hartree
226 RY*(9)C17 s(79.51%)p0.01(0.72%)d0.25(19.77%) 0.000067128 - 3.953282686 Hartree
227 RY*(10)C17 s(7.31%)p0.01(0.08%)d12.66(92.61%) 0.000043927 - 2.533510918 Hartree
228 RY*(1)C18 s(0.42%)p99.99(94.48%)d12.14(5.10%) 0.006893128 - 1.070489906 Hartree
229 RY*(2)C18 s(0.02%)p99.99(97.18%)d99.99(2.80%) 0.006571177 - 0.874785146 Hartree
230 RY*(3)C18 s(0.04%)p99.99(64.03%)d99.99(35.93%) 0.002121092 - 1.064257665 Hartree
231 RY*(4)C18 s(4.56%)p0.08(0.35%)d20.87(95.10%) 0.000774839 - 1.894634192 Hartree
232 RY*(5)C18 s(89.20%)p0.01(1.07%)d0.11(9.73%) 0.000611939 - 1.076215574 Hartree
233 RY*(6)C18 s(0.03%)p60.11(1.93%)d99.99(98.04%) 0.000433686 - 2.412578930 Hartree
234 RY*(7)C18 s(7.37%)p0.74(5.43%)d11.84(87.21%) 0.000209774 - 2.155117362 Hartree
235 RY*(8)C18 s(1.08%)p32.17(34.75%)d59.40(64.17%) 0.000074348 - 1.479887087 Hartree
236 RY*(9)C18 s(44.25%)p0.02(0.95%)d1.24(54.80%) 0.000047569 - 3.240043834 Hartree
237 RY*(10)C18 s(53.05%)p0.00(0.03%)d0.88(46.93%) 0.000007031 - 3.293860883 Hartree
238 RY*(1)C19 s(0.04%)p99.99(95.65%)d99.99(4.31%) 0.005255375 - 1.172802669 Hartree
239 RY*(2)C19 s(0.02%)p99.99(97.28%)d99.99(2.70%) 0.003180730 - 0.768255461 Hartree
240 RY*(3)C19 s(0.04%)p99.99(51.44%)d99.99(48.53%) 0.000770492 - 1.266265685 Hartree
241 RY*(4)C19 s(93.14%)p0.00(0.28%)d0.07(6.57%) 0.000530389 - 1.122488044 Hartree
242 RY*(5)C19 s(0.40%)p99.99(43.78%)d99.99(55.82%) 0.000434400 - 1.345813207 Hartree
243 RY*(6)C19 s(2.71%)p0.90(2.44%)d34.99(94.85%) 0.000096724 - 2.340801817 Hartree
244 RY*(7)C19 s(65.59%)p0.00(0.01%)d0.52(34.41%) 0.000049976 - 3.636602313 Hartree
245 RY*(8)C19 s(0.76%)p6.26(4.77%)d99.99(94.47%) 0.000027804 - 1.846540801 Hartree
246 RY*(9)C19 s(2.99%)p1.44(4.32%)d30.97(92.69%) 0.000029488 - 2.090722782 Hartree
247 RY*(10)C19 s(34.34%)p0.01(0.17%)d1.91(65.48%) 0.000011090 - 2.916060434 Hartree
248 RY*(1)C20 s(0.47%)p99.99(91.79%)d16.49(7.74%) 0.004685202 - 1.286632419 Hartree
249 RY*(2)C20 s(0.00%)p1.00(98.59%)d0.01(1.41%) 0.002744163 - 0.710927262 Hartree
250 RY*(3)C20 s(0.00%)p1.00(0.77%)d99.99(99.23%) 0.000666692 - 1.939476113 Hartree
251 RY*(4)C20 s(0.01%)p99.99(88.87%)d99.99(11.12%) 0.000451919 - 0.732545035 Hartree
252 RY*(5)C20 s(97.12%)p0.00(0.08%)d0.03(2.79%) 0.000203069 - 1.169639156 Hartree
253 RY*(6)C20 s(0.17%)p8.84(1.46%)d99.99(98.37%) 0.000104416 - 2.372395709 Hartree
254 RY*(7)C20 s(48.04%)p0.01(0.43%)d1.07(51.53%) 0.000045421 - 3.306209890 Hartree
255 RY*(8)C20 s(48.47%)p0.04(1.82%)d1.03(49.71%) 0.000008154 - 3.043273607 Hartree
256 RY*(9)C20 s(4.50%)p1.61(7.25%)d19.61(88.25%) 0.000006924 - 2.040262881 Hartree
257 RY*(10)C20 s(1.26%)p7.21(9.07%)d71.27(89.67%) 0.000006367 - 1.875907055 Hartree
258 RY*(1)C21 s(0.26%)p99.99(92.12%)d29.37(7.62%) 0.004546407 - 1.285488425 Hartree
259 RY*(2)C21 s(0.23%)p99.99(98.30%)d6.28(1.47%) 0.002945929 - 0.715204107 Hartree
260 RY*(3)C21 s(0.01%)p1.00(3.93%)d24.45(96.06%) 0.000615372 - 1.900921164 Hartree
261 RY*(4)C21 s(0.10%)p99.99(87.40%)d99.99(12.50%) 0.000511794 - 0.759561947 Hartree
262 RY*(5)C21 s(97.56%)p0.00(0.41%)d0.02(2.03%) 0.000252667 - 1.151002980 Hartree
263 RY*(6)C21 s(0.56%)p2.59(1.45%)d99.99(97.99%) 0.000103247 - 2.378429925 Hartree
264 RY*(7)C21 s(54.62%)p0.01(0.45%)d0.82(44.93%) 0.000046113 - 3.415053623 Hartree
265 RY*(8)C21 s(7.67%)p0.57(4.37%)d11.48(87.97%) 0.000011583 - 2.276342086 Hartree
266 RY*(9)C21 s(35.18%)p0.10(3.53%)d1.74(61.29%) 0.000010229 - 2.764780384 Hartree
267 RY*(10)C21 s(3.84%)p2.13(8.18%)d22.90(87.98%) 0.000003574 - 1.867793387 Hartree
268 RY*(1)C22 s(0.15%)p99.99(92.90%)d46.75(6.95%) 0.004820948 - 1.284703063 Hartree
269 RY*(2)C22 s(0.08%)p99.99(97.84%)d25.82(2.08%) 0.002439035 - 0.790301000 Hartree
270 RY*(3)C22 s(0.82%)p0.13(0.11%)d99.99(99.07%) 0.000692363 - 1.963209621 Hartree
271 RY*(4)C22 s(6.79%)p12.66(85.94%)d1.07(7.28%) 0.000584538 - 0.740117011 Hartree
272 RY*(5)C22 s(86.64%)p0.06(5.60%)d0.09(7.76%) 0.000399254 - 1.120933879 Hartree
273 RY*(6)C22 s(4.07%)p0.71(2.88%)d22.84(93.04%) 0.000114895 - 2.303407635 Hartree
274 RY*(7)C22 s(56.24%)p0.01(0.43%)d0.77(43.33%) 0.000044454 - 3.418204007 Hartree
275 RY*(8)C22 s(9.82%)p0.43(4.25%)d8.75(85.93%) 0.000023938 - 2.229502991 Hartree
276 RY*(9)C22 s(20.37%)p0.30(6.06%)d3.61(73.57%) 0.000022624 - 2.602246354 Hartree
277 RY*(10)C22 s(15.06%)p0.27(4.12%)d5.36(80.82%) 0.000010406 - 2.323656938 Hartree
278 RY*(1)H23 s(100.00%) 0.000919592 - 0.577298918 Hartree
279 RY*(1)H24 s(100.00%) 0.000858172 - 0.567081971 Hartree
280 RY*(1)H25 s(100.00%) 0.000822842 - 0.565896228 Hartree
281 RY*(1)H26 s(100.00%) 0.001136390 - 0.574654520 Hartree
282 RY*(1)Br27 s(0.04%)p99.99(24.12%)d99.99(75.84%) 0.002722379 - 0.564916068 Hartree
283 RY*(2)Br27 s(2.36%)p17.22(40.58%)d24.22(57.06%) 0.001253215 - 0.728066225 Hartree
284 RY*(3)Br27 s(33.34%)p1.59(53.13%)d0.41(13.53%) 0.000786648 - 0.522348753 Hartree
285 RY*(4)Br27 s(1.03%)p10.75(11.12%)d84.96(87.85%) 0.000399175 - 0.664359630 Hartree
286 RY*(5)Br27 s(16.55%)p1.51(25.07%)d3.53(58.38%) 0.000208184 - 0.634340688 Hartree
287 RY*(6)Br27 s(22.80%)p1.16(26.50%)d2.22(50.69%) 0.000086898 - 0.588248324 Hartree
288 RY*(7)Br27 s(7.71%)p1.11(8.59%)d10.85(83.70%) 0.000035888 - 1.204659585 Hartree
289 RY*(8)Br27 s(29.11%)p1.54(44.86%)d0.89(26.03%) 0.000024909 - 0.589299077 Hartree
290 RY*(9)Br27 s(3.18%)p16.94(53.93%)d13.47(42.88%) 0.000025157 - 0.769823399 Hartree
291 RY*(10)Br27 s(84.44%)p0.15(12.61%)d0.03(2.94%) 0.000017673 - 1.963589642 Hartree
292 RY*(11)Br27 s(99.17%)p0.00(0.06%)d0.01(0.77%) 0.000000516 - 54.951095907 Hartree
293 RY*(12)Br27 s(99.98%)p0.00(0.01%)d0.00(0.02%) 0.000000175 - 26.342146672 Hartree
294 RY*(1)H28 s(100.00%) 0.000538669 - 0.600547640 Hartree
295 RY*(1)H29 s(100.00%) 0.001897798 - 0.651992586 Hartree
296 RY*(1)H30 s(100.00%) 0.001866866 - 0.653800648 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 BD(1)C1-O2 1, 2 1.992732700 - -0.811286494 Hartree
2 BD(1)C1-H28 3, 4 1.990769444 - -0.520382564 Hartree
3 BD(1)C1-H29 5, 6 1.995900296 - -0.523453308 Hartree
4 BD(1)C1-H30 7, 8 1.995731535 - -0.524245049 Hartree
5 BD(1)O2-C3 9, 10 1.990839356 - -0.886728741 Hartree
6 BD(1)C3-C4 11, 12 1.964251566 - -0.683608127 Hartree
7 BD(1)C3-C8 13, 14 1.979398859 - -0.692580625 Hartree
8 BD(2)C3-C8 15, 16 1.657156560 - -0.242597578 Hartree
9 BD(1)C4-C5 17, 18 1.964492527 - -0.684419981 Hartree
10 BD(2)C4-C5 19, 20 1.665030984 - -0.240179807 Hartree
11 BD(1)C4-C17 21, 22 1.966344314 - -0.625407268 Hartree
12 BD(1)C5-C6 23, 24 1.979368387 - -0.692448606 Hartree
13 BD(1)C5-O12 25, 26 1.990810486 - -0.885422871 Hartree
14 BD(1)C6-C7 27, 28 1.975864509 - -0.682611338 Hartree
15 BD(2)C6-C7 29, 30 1.712279854 - -0.239468388 Hartree
16 BD(1)C6-H11 31, 32 1.978141377 - -0.517419054 Hartree
17 BD(1)C7-C8 33, 34 1.975875327 - -0.682143160 Hartree
18 BD(1)C7-H10 35, 36 1.981461006 - -0.512512242 Hartree
19 BD(1)C8-H9 37, 38 1.978142140 - -0.516774899 Hartree
20 BD(1)O12-C13 39, 40 1.992854611 - -0.813066110 Hartree
21 BD(1)C13-H14 41, 42 1.990744281 - -0.522580394 Hartree
22 BD(1)C13-H15 43, 44 1.995844005 - -0.526159380 Hartree
23 BD(1)C13-H16 45, 46 1.995804968 - -0.525597136 Hartree
24 BD(1)C17-C18 47, 48 1.974651457 - -0.706262913 Hartree
25 BD(2)C17-C18 49, 50 1.668756850 - -0.247930403 Hartree
26 BD(1)C17-C22 51, 52 1.962967342 - -0.675766091 Hartree
27 BD(1)C18-C19 53, 54 1.980332630 - -0.710071893 Hartree
28 BD(1)C18-Br27 55, 56 1.985989633 - -0.623045241 Hartree
29 BD(1)C19-C20 57, 58 1.972370771 - -0.684905694 Hartree
30 BD(2)C19-C20 59, 60 1.670521749 - -0.240910878 Hartree
31 BD(1)C19-H26 61, 62 1.980275459 - -0.515741004 Hartree
32 BD(1)C20-C21 63, 64 1.980838267 - -0.683134692 Hartree
33 BD(1)C20-H25 65, 66 1.981735380 - -0.515277752 Hartree
34 BD(1)C21-C22 67, 68 1.979566220 - -0.683419585 Hartree
35 BD(2)C21-C22 69, 70 1.663903880 - -0.237311322 Hartree
36 BD(1)C21-H24 71, 72 1.982182707 - -0.513440771 Hartree
37 BD(1)C22-H23 73, 74 1.980352083 - -0.507920834 Hartree
38 CR(1)C1 75 1.999427169 - -10.127003211 Hartree
39 CR(1)O2 76 1.999733612 - -18.964075967 Hartree
40 CR(1)C3 77 1.998742249 - -10.106949623 Hartree
41 CR(1)C4 78 1.998877599 - -10.033621108 Hartree
42 CR(1)C5 79 1.998738633 - -10.108040986 Hartree
43 CR(1)C6 80 1.999016690 - -10.032301396 Hartree
44 CR(1)C7 81 1.999120676 - -10.042734217 Hartree
45 CR(1)C8 82 1.999011766 - -10.031648259 Hartree
46 CR(1)O12 83 1.999736494 - -18.966076805 Hartree
47 CR(1)C13 84 1.999427857 - -10.129113667 Hartree
48 CR(1)C17 85 1.998852537 - -10.044141077 Hartree
49 CR(1)C18 86 1.998523871 - -10.096523677 Hartree
50 CR(1)C19 87 1.998925876 - -10.038960655 Hartree
51 CR(1)C20 88 1.999088979 - -10.043340613 Hartree
52 CR(1)C21 89 1.999089433 - -10.039622485 Hartree
53 CR(1)C22 90 1.999016630 - -10.038442993 Hartree
54 CR(1)Br27 91 2.000000000 - -476.678324430 Hartree
55 CR(2)Br27 92 1.999963250 - -67.947682782 Hartree
56 CR(3)Br27 93 1.999755145 - -8.331265093 Hartree
57 CR(4)Br27 94 1.999991503 - -56.371234877 Hartree
58 CR(5)Br27 95 1.999983498 - -6.503264904 Hartree
59 CR(6)Br27 96 1.999987240 - -56.372510692 Hartree
60 CR(7)Br27 97 1.999939582 - -6.506959971 Hartree
61 CR(8)Br27 98 1.999980591 - -56.373146957 Hartree
62 CR(9)Br27 99 1.999914575 - -6.508753311 Hartree
63 CR(10)Br27 100 1.999972096 - -2.627359167 Hartree
64 CR(11)Br27 101 1.999959035 - -2.629293216 Hartree
65 CR(12)Br27 102 1.999791882 - -2.633113888 Hartree
66 CR(13)Br27 103 1.999951314 - -2.627337882 Hartree
67 CR(14)Br27 104 1.999915412 - -2.632550581 Hartree
68 LP(1)O2 105 1.962114579 - -0.532148465 Hartree
69 LP(2)O2 106 1.838514259 - -0.299041360 Hartree
70 LP(1)O12 107 1.962650761 - -0.534618706 Hartree
71 LP(2)O12 108 1.840219837 - -0.300573580 Hartree
72 LP(1)Br27 109 1.994847756 - -0.931672088 Hartree
73 LP(2)Br27 110 1.974579696 - -0.274970368 Hartree
74 LP(3)Br27 111 1.938740896 - -0.274496945 Hartree
75 RY*(1)C1 112 0.002352694 - 1.144573036 Hartree
76 RY*(2)C1 113 0.001649440 - 0.774222745 Hartree
77 RY*(3)C1 114 0.001502392 - 1.993558108 Hartree
78 RY*(4)C1 115 0.000391953 - 1.613428115 Hartree
79 RY*(5)C1 116 0.000279757 - 0.697715218 Hartree
80 RY*(6)C1 117 0.000031935 - 1.976764567 Hartree
81 RY*(7)C1 118 0.000002708 - 1.974809604 Hartree
82 RY*(8)C1 119 0.000004878 - 1.164447395 Hartree
83 RY*(9)C1 120 0.000001824 - 4.081851908 Hartree
84 RY*(10)C1 121 0.000004634 - 2.069022470 Hartree
85 RY*(1)O2 122 0.002659725 - 1.209480370 Hartree
86 RY*(2)O2 123 0.002365905 - 1.103000643 Hartree
87 RY*(3)O2 124 0.000563800 - 1.805593405 Hartree
88 RY*(4)O2 125 0.000251581 - 2.017794389 Hartree
89 RY*(5)O2 126 0.000200932 - 2.189214748 Hartree
90 RY*(6)O2 127 0.000093143 - 2.947173733 Hartree
91 RY*(7)O2 128 0.000051914 - 2.949314083 Hartree
92 RY*(8)O2 129 0.000026221 - 2.077645598 Hartree
93 RY*(9)O2 130 0.000036154 - 2.432083957 Hartree
94 RY*(10)O2 131 0.000011627 - 2.166499251 Hartree
95 RY*(1)C3 132 0.007371363 - 1.018812500 Hartree
96 RY*(2)C3 133 0.004349133 - 1.238734014 Hartree
97 RY*(3)C3 134 0.002246314 - 1.975719790 Hartree
98 RY*(4)C3 135 0.001686340 - 1.741524521 Hartree
99 RY*(5)C3 136 0.000915652 - 1.940742905 Hartree
100 RY*(6)C3 137 0.000526886 - 0.725203938 Hartree
101 RY*(7)C3 138 0.000322334 - 1.957426653 Hartree
102 RY*(8)C3 139 0.000211198 - 2.222225248 Hartree
103 RY*(9)C3 140 0.000091251 - 3.814901379 Hartree
104 RY*(10)C3 141 0.000021982 - 2.534768137 Hartree
105 RY*(1)C4 142 0.005245645 - 1.301093802 Hartree
106 RY*(2)C4 143 0.004920034 - 0.913787215 Hartree
107 RY*(3)C4 144 0.003353994 - 0.957244812 Hartree
108 RY*(4)C4 145 0.000880453 - 1.195440380 Hartree
109 RY*(5)C4 146 0.000510204 - 2.003256752 Hartree
110 RY*(6)C4 147 0.000459592 - 2.376153622 Hartree
111 RY*(7)C4 148 0.000138501 - 2.119026693 Hartree
112 RY*(8)C4 149 0.000065979 - 3.291473468 Hartree
113 RY*(9)C4 150 0.000039484 - 3.401504739 Hartree
114 RY*(10)C4 151 0.000044694 - 2.409367549 Hartree
115 RY*(1)C5 152 0.007143513 - 1.016381824 Hartree
116 RY*(2)C5 153 0.004337037 - 1.238877977 Hartree
117 RY*(3)C5 154 0.002179557 - 1.970749039 Hartree
118 RY*(4)C5 155 0.001624927 - 1.778178000 Hartree
119 RY*(5)C5 156 0.000944597 - 1.931495838 Hartree
120 RY*(6)C5 157 0.000477059 - 0.746369498 Hartree
121 RY*(7)C5 158 0.000290245 - 1.913038850 Hartree
122 RY*(8)C5 159 0.000211066 - 2.216781810 Hartree
123 RY*(9)C5 160 0.000090364 - 3.825781108 Hartree
124 RY*(10)C5 161 0.000017745 - 2.498202703 Hartree
125 RY*(1)C6 162 0.003473579 - 1.297151581 Hartree
126 RY*(2)C6 163 0.002698743 - 0.837430269 Hartree
127 RY*(3)C6 164 0.000950611 - 0.780047830 Hartree
128 RY*(4)C6 165 0.000499489 - 1.852696058 Hartree
129 RY*(5)C6 166 0.000355360 - 1.241598087 Hartree
130 RY*(6)C6 167 0.000064245 - 2.338844946 Hartree
131 RY*(7)C6 168 0.000047830 - 3.267148822 Hartree
132 RY*(8)C6 169 0.000025581 - 2.027243115 Hartree
133 RY*(9)C6 170 0.000023337 - 3.107597126 Hartree
134 RY*(10)C6 171 0.000020936 - 2.123292047 Hartree
135 RY*(1)C7 172 0.004971402 - 1.289576882 Hartree
136 RY*(2)C7 173 0.003190185 - 0.716710766 Hartree
137 RY*(3)C7 174 0.000902424 - 1.949793044 Hartree
138 RY*(4)C7 175 0.000430218 - 0.733557863 Hartree
139 RY*(5)C7 176 0.000319993 - 1.255389670 Hartree
140 RY*(6)C7 177 0.000099466 - 2.380933024 Hartree
141 RY*(7)C7 178 0.000044491 - 3.344854811 Hartree
142 RY*(8)C7 179 0.000020617 - 2.394620928 Hartree
143 RY*(9)C7 180 0.000006262 - 2.177625406 Hartree
144 RY*(10)C7 181 0.000007465 - 2.328225200 Hartree
145 RY*(1)C8 182 0.003501215 - 1.298031103 Hartree
146 RY*(2)C8 183 0.002691439 - 0.836627069 Hartree
147 RY*(3)C8 184 0.000910965 - 0.679128574 Hartree
148 RY*(4)C8 185 0.000525291 - 1.955047441 Hartree
149 RY*(5)C8 186 0.000365778 - 1.226928204 Hartree
150 RY*(6)C8 187 0.000065574 - 2.352707620 Hartree
151 RY*(7)C8 188 0.000041710 - 3.616757250 Hartree
152 RY*(8)C8 189 0.000038245 - 2.113126912 Hartree
153 RY*(9)C8 190 0.000023862 - 1.971432815 Hartree
154 RY*(10)C8 191 0.000014489 - 2.832378759 Hartree
155 RY*(1)H9 192 0.000868395 - 0.634587710 Hartree
156 RY*(1)H10 193 0.000824091 - 0.570383209 Hartree
157 RY*(1)H11 194 0.000880584 - 0.634764402 Hartree
158 RY*(1)O12 195 0.002601388 - 1.212411810 Hartree
159 RY*(2)O12 196 0.002307682 - 1.092803254 Hartree
160 RY*(3)O12 197 0.000560645 - 1.808437716 Hartree
161 RY*(4)O12 198 0.000254229 - 2.013982643 Hartree
162 RY*(5)O12 199 0.000190054 - 2.163717583 Hartree
163 RY*(6)O12 200 0.000087246 - 2.910212583 Hartree
164 RY*(7)O12 201 0.000050600 - 2.975355391 Hartree
165 RY*(8)O12 202 0.000033001 - 2.445214245 Hartree
166 RY*(9)O12 203 0.000014809 - 2.020895367 Hartree
167 RY*(10)O12 204 0.000012577 - 2.216259805 Hartree
168 RY*(1)C13 205 0.002323278 - 1.171456692 Hartree
169 RY*(2)C13 206 0.001624708 - 0.753917331 Hartree
170 RY*(3)C13 207 0.001508609 - 1.988458229 Hartree
171 RY*(4)C13 208 0.000383647 - 1.683459944 Hartree
172 RY*(5)C13 209 0.000250089 - 0.621735116 Hartree
173 RY*(6)C13 210 0.000032659 - 1.976458393 Hartree
174 RY*(7)C13 211 0.000001818 - 4.081423125 Hartree
175 RY*(8)C13 212 0.000003701 - 1.180356987 Hartree
176 RY*(9)C13 213 0.000001834 - 1.890433863 Hartree
177 RY*(10)C13 214 0.000004697 - 2.117078621 Hartree
178 RY*(1)H14 215 0.000539701 - 0.598159217 Hartree
179 RY*(1)H15 216 0.001879996 - 0.650581784 Hartree
180 RY*(1)H16 217 0.001874886 - 0.650852281 Hartree
181 RY*(1)C17 218 0.006247216 - 1.298382741 Hartree
182 RY*(2)C17 219 0.005166667 - 0.868079412 Hartree
183 RY*(3)C17 220 0.002953995 - 0.947076251 Hartree
184 RY*(4)C17 221 0.001257227 - 1.102034554 Hartree
185 RY*(5)C17 222 0.000602701 - 2.012381683 Hartree
186 RY*(6)C17 223 0.000513366 - 2.310226851 Hartree
187 RY*(7)C17 224 0.000161494 - 2.143685862 Hartree
188 RY*(8)C17 225 0.000101547 - 2.679497357 Hartree
189 RY*(9)C17 226 0.000067128 - 3.953282686 Hartree
190 RY*(10)C17 227 0.000043927 - 2.533510918 Hartree
191 RY*(1)C18 228 0.006893128 - 1.070489906 Hartree
192 RY*(2)C18 229 0.006571177 - 0.874785146 Hartree
193 RY*(3)C18 230 0.002121092 - 1.064257665 Hartree
194 RY*(4)C18 231 0.000774839 - 1.894634192 Hartree
195 RY*(5)C18 232 0.000611939 - 1.076215574 Hartree
196 RY*(6)C18 233 0.000433686 - 2.412578930 Hartree
197 RY*(7)C18 234 0.000209774 - 2.155117362 Hartree
198 RY*(8)C18 235 0.000074348 - 1.479887087 Hartree
199 RY*(9)C18 236 0.000047569 - 3.240043834 Hartree
200 RY*(10)C18 237 0.000007031 - 3.293860883 Hartree
201 RY*(1)C19 238 0.005255375 - 1.172802669 Hartree
202 RY*(2)C19 239 0.003180730 - 0.768255461 Hartree
203 RY*(3)C19 240 0.000770492 - 1.266265685 Hartree
204 RY*(4)C19 241 0.000530389 - 1.122488044 Hartree
205 RY*(5)C19 242 0.000434400 - 1.345813207 Hartree
206 RY*(6)C19 243 0.000096724 - 2.340801817 Hartree
207 RY*(7)C19 244 0.000049976 - 3.636602313 Hartree
208 RY*(8)C19 245 0.000027804 - 1.846540801 Hartree
209 RY*(9)C19 246 0.000029488 - 2.090722782 Hartree
210 RY*(10)C19 247 0.000011090 - 2.916060434 Hartree
211 RY*(1)C20 248 0.004685202 - 1.286632419 Hartree
212 RY*(2)C20 249 0.002744163 - 0.710927262 Hartree
213 RY*(3)C20 250 0.000666692 - 1.939476113 Hartree
214 RY*(4)C20 251 0.000451919 - 0.732545035 Hartree
215 RY*(5)C20 252 0.000203069 - 1.169639156 Hartree
216 RY*(6)C20 253 0.000104416 - 2.372395709 Hartree
217 RY*(7)C20 254 0.000045421 - 3.306209890 Hartree
218 RY*(8)C20 255 0.000008154 - 3.043273607 Hartree
219 RY*(9)C20 256 0.000006924 - 2.040262881 Hartree
220 RY*(10)C20 257 0.000006367 - 1.875907055 Hartree
221 RY*(1)C21 258 0.004546407 - 1.285488425 Hartree
222 RY*(2)C21 259 0.002945929 - 0.715204107 Hartree
223 RY*(3)C21 260 0.000615372 - 1.900921164 Hartree
224 RY*(4)C21 261 0.000511794 - 0.759561947 Hartree
225 RY*(5)C21 262 0.000252667 - 1.151002980 Hartree
226 RY*(6)C21 263 0.000103247 - 2.378429925 Hartree
227 RY*(7)C21 264 0.000046113 - 3.415053623 Hartree
228 RY*(8)C21 265 0.000011583 - 2.276342086 Hartree
229 RY*(9)C21 266 0.000010229 - 2.764780384 Hartree
230 RY*(10)C21 267 0.000003574 - 1.867793387 Hartree
231 RY*(1)C22 268 0.004820948 - 1.284703063 Hartree
232 RY*(2)C22 269 0.002439035 - 0.790301000 Hartree
233 RY*(3)C22 270 0.000692363 - 1.963209621 Hartree
234 RY*(4)C22 271 0.000584538 - 0.740117011 Hartree
235 RY*(5)C22 272 0.000399254 - 1.120933879 Hartree
236 RY*(6)C22 273 0.000114895 - 2.303407635 Hartree
237 RY*(7)C22 274 0.000044454 - 3.418204007 Hartree
238 RY*(8)C22 275 0.000023938 - 2.229502991 Hartree
239 RY*(9)C22 276 0.000022624 - 2.602246354 Hartree
240 RY*(10)C22 277 0.000010406 - 2.323656938 Hartree
241 RY*(1)H23 278 0.000919592 - 0.577298918 Hartree
242 RY*(1)H24 279 0.000858172 - 0.567081971 Hartree
243 RY*(1)H25 280 0.000822842 - 0.565896228 Hartree
244 RY*(1)H26 281 0.001136390 - 0.574654520 Hartree
245 RY*(1)Br27 282 0.002722379 - 0.564916068 Hartree
246 RY*(2)Br27 283 0.001253215 - 0.728066225 Hartree
247 RY*(3)Br27 284 0.000786648 - 0.522348753 Hartree
248 RY*(4)Br27 285 0.000399175 - 0.664359630 Hartree
249 RY*(5)Br27 286 0.000208184 - 0.634340688 Hartree
250 RY*(6)Br27 287 0.000086898 - 0.588248324 Hartree
251 RY*(7)Br27 288 0.000035888 - 1.204659585 Hartree
252 RY*(8)Br27 289 0.000024909 - 0.589299077 Hartree
253 RY*(9)Br27 290 0.000025157 - 0.769823399 Hartree
254 RY*(10)Br27 291 0.000017673 - 1.963589642 Hartree
255 RY*(11)Br27 292 0.000000516 - 54.951095907 Hartree
256 RY*(12)Br27 293 0.000000175 - 26.342146672 Hartree
257 RY*(1)H28 294 0.000538669 - 0.600547640 Hartree
258 RY*(1)H29 295 0.001897798 - 0.651992586 Hartree
259 RY*(1)H30 296 0.001866866 - 0.653800648 Hartree
260 BD*(1)C1-O2 0.007954349 - 0.299865766 Hartree
261 BD*(1)C1-H28 0.007818621 - 0.461914159 Hartree
262 BD*(1)C1-H29 0.019424397 - 0.435871220 Hartree
263 BD*(1)C1-H30 0.020200937 - 0.432644666 Hartree
264 BD*(1)O2-C3 0.027834107 - 0.384693046 Hartree
265 BD*(1)C3-C4 0.029872326 - 0.573933913 Hartree
266 BD*(1)C3-C8 0.026511065 - 0.572346267 Hartree
267 BD*(2)C3-C8 0.413024757 β 0.038715250 Hartree
268 BD*(1)C4-C5 0.029487411 β 0.574112512 Hartree
269 BD*(2)C4-C5 0.412764499 β 0.041740697 Hartree
270 BD*(1)C4-C17 0.028304243 β 0.475147857 Hartree
271 BD*(1)C5-C6 0.026314373 β 0.570197005 Hartree
272 BD*(1)C5-O12 0.027642849 β 0.380392955 Hartree
273 BD*(1)C6-C7 0.014679672 β 0.599141879 Hartree
274 BD*(2)C6-C7 0.374133282 β 0.041884976 Hartree
275 BD*(1)C6-H11 0.012643201 β 0.478969744 Hartree
276 BD*(1)C7-C8 0.014677924 β 0.598929018 Hartree
277 BD*(1)C7-H10 0.012069815 β 0.480205459 Hartree
278 BD*(1)C8-H9 0.012648064 β 0.479455850 Hartree
279 BD*(1)O12-C13 0.007836873 β 0.297978957 Hartree
280 BD*(1)C13-H14 0.007862855 β 0.459373635 Hartree
281 BD*(1)C13-H15 0.020165391 β 0.430668682 Hartree
282 BD*(1)C13-H16 0.019872607 β 0.432813995 Hartree
283 BD*(1)C17-C18 0.036778897 β 0.574722224 Hartree
284 BD*(2)C17-C18 0.394298548 β 0.035651739 Hartree
285 BD*(1)C17-C22 0.025544290 β 0.579383339 Hartree
286 BD*(1)C18-C19 0.022871818 β 0.577715703 Hartree
287 BD*(1)C18-Br27 0.033599002 β 0.102895227 Hartree
288 BD*(1)C19-C20 0.017376235 β 0.588508836 Hartree
289 BD*(2)C19-C20 0.330858693 β 0.041432707 Hartree
290 BD*(1)C19-H26 0.012512065 β 0.480924142 Hartree
291 BD*(1)C20-C21 0.015557749 β 0.587602697 Hartree
292 BD*(1)C20-H25 0.012006366 β 0.479337912 Hartree
293 BD*(1)C21-C22 0.014800223 β 0.594370371 Hartree
294 BD*(2)C21-C22 0.321381053 β 0.046163356 Hartree
295 BD*(1)C21-H24 0.012078173 β 0.480478268 Hartree
296 BD*(1)C22-H23 0.011591495 β 0.482336284 Hartree

Quote

THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST