WebMO Job Summary

273856: C6H10Br(+1) cyclohexene bromonium, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C6H10Br(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2808.57343817 Hartree
Dipole Moment 2.7639 Debye
Server class (274800)
CPU time 389.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.2192488 0.10738258132
b 1.2758504 0.04255778843
c 1.1282142 0.03763317488

Partial Charges

Atom Symbol Charge
1 C -0.329712  
2 C 0.033195  
3 C -0.077532  
4 C -0.264517  
5 C -0.241481  
6 C -0.177627  
7 H 0.146112  
8 H 0.153714  
9 H 0.150649  
10 H 0.158707  
11 H 0.190506  
12 H 0.183804  
13 H 0.208466  
14 Br 0.297068  
15 H 0.208492  
16 H 0.184158  
17 H 0.175997  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -483.04398
2 - 2 - -62.69751
3 - 2 - -56.51774
4 - 2 - -56.51403
5 - 2 - -56.51256
6 - 2 - -10.45845
7 - 2 - -10.45669
8 - 2 - -10.36317
9 - 2 - -10.36244
10 - 2 - -10.333
11 - 2 - -10.33276
12 - 2 - -8.91533
13 - 2 - -6.74731
14 - 2 - -6.73538
15 - 2 - -6.73078
16 - 2 - -2.85749
17 - 2 - -2.85515
18 - 2 - -2.85144
19 - 2 - -2.84198
20 - 2 - -2.8417
21 - 2 - -1.09141
22 - 2 - -0.9849
23 - 2 - -0.95322
24 - 2 - -0.9202
25 - 2 - -0.82317
26 - 2 - -0.80587
27 - 2 - -0.72129
28 - 2 - -0.71331
29 - 2 - -0.65456
30 - 2 - -0.63042
31 - 2 - -0.62312
32 - 2 - -0.59912
33 - 2 - -0.59103
34 - 2 - -0.58258
35 - 2 - -0.53438
36 - 2 - -0.52705
37 - 2 - -0.50708
38 - 2 - -0.5026
39 - 2 - -0.50046
40 - 2 - -0.48805
41 - 0 - -0.27905
42 - 0 - -0.24169
43 - 0 - -0.15001
44 - 0 - -0.1165
45 - 0 - -0.1132
46 - 0 - -0.11023
47 - 0 - -0.09603
48 - 0 - -0.09574
49 - 0 - -0.08169
50 - 0 - -0.07384
51 - 0 - -0.07056
52 - 0 - -0.05222
53 - 0 - -0.04885
54 - 0 - -0.04741
55 - 0 - -0.03934
56 - 0 - -0.03747
57 - 0 - -0.03452
58 - 0 - -0.02851
59 - 0 - -0.01266
60 - 0 - -0.01053
61 - 0 - -0.00242
62 - 0 - 0.00151
63 - 0 - 0.00461
64 - 0 - 0.01234
65 - 0 - 0.0216
66 - 0 - 0.02859
67 - 0 - 0.03377
68 - 0 - 0.03554
69 - 0 - 0.04401
70 - 0 - 0.04813
71 - 0 - 0.05831
72 - 0 - 0.0638
73 - 0 - 0.07472
74 - 0 - 0.08132
75 - 0 - 0.08451
76 - 0 - 0.09752
77 - 0 - 0.10782
78 - 0 - 0.10961
79 - 0 - 0.11032
80 - 0 - 0.11763
81 - 0 - 0.13397
82 - 0 - 0.14003
83 - 0 - 0.15387
84 - 0 - 0.1567
85 - 0 - 0.17051
86 - 0 - 0.17755
87 - 0 - 0.18124
88 - 0 - 0.1936
89 - 0 - 0.20066
90 - 0 - 0.21394
91 - 0 - 0.22653
92 - 0 - 0.23769
93 - 0 - 0.25888
94 - 0 - 0.27354
95 - 0 - 0.28453
96 - 0 - 0.29286
97 - 0 - 0.29946
98 - 0 - 0.32683
99 - 0 - 0.33932
100 - 0 - 0.34617
101 - 0 - 0.36494
102 - 0 - 0.37308
103 - 0 - 0.38257
104 - 0 - 0.39291
105 - 0 - 0.40028
106 - 0 - 0.42194
107 - 0 - 0.43213
108 - 0 - 0.4364
109 - 0 - 0.44879
110 - 0 - 0.45898
111 - 0 - 0.47601
112 - 0 - 0.48213
113 - 0 - 0.48594
114 - 0 - 0.49783
115 - 0 - 0.51261
116 - 0 - 0.51662
117 - 0 - 0.54539
118 - 0 - 0.54965
119 - 0 - 0.55703
120 - 0 - 0.5722
121 - 0 - 0.59087
122 - 0 - 0.59253
123 - 0 - 0.60065
124 - 0 - 0.63063
125 - 0 - 0.64022
126 - 0 - 0.6655
127 - 0 - 0.68241
128 - 0 - 0.69687
129 - 0 - 0.7237
130 - 0 - 0.74429
131 - 0 - 0.78148
132 - 0 - 0.79542
133 - 0 - 0.82932
134 - 0 - 0.86823
135 - 0 - 0.89943
136 - 0 - 0.91071
137 - 0 - 0.94294
138 - 0 - 0.96666
139 - 0 - 0.99876
140 - 0 - 1.00101
141 - 0 - 1.01674
142 - 0 - 1.03838
143 - 0 - 1.0503
144 - 0 - 1.06519
145 - 0 - 1.09137
146 - 0 - 1.10947
147 - 0 - 1.11613
148 - 0 - 1.12909
149 - 0 - 1.14437
150 - 0 - 1.17209
151 - 0 - 1.18989
152 - 0 - 1.22064
153 - 0 - 1.23517
154 - 0 - 1.25483
155 - 0 - 1.28065
156 - 0 - 1.29179
157 - 0 - 1.32592
158 - 0 - 1.32989
159 - 0 - 1.43533
160 - 0 - 1.52949
161 - 0 - 1.55408
162 - 0 - 1.59389
163 - 0 - 1.62895
164 - 0 - 1.64795
165 - 0 - 1.66852
166 - 0 - 1.67856
167 - 0 - 1.6974
168 - 0 - 1.712
169 - 0 - 1.72861
170 - 0 - 1.74602
171 - 0 - 1.756
172 - 0 - 1.78055
173 - 0 - 1.79113
174 - 0 - 1.8072
175 - 0 - 1.84234
176 - 0 - 1.88408
177 - 0 - 1.90681
178 - 0 - 1.91597
179 - 0 - 1.9758
180 - 0 - 1.98795
181 - 0 - 2.00176
182 - 0 - 2.04838
183 - 0 - 2.06826
184 - 0 - 2.08504
185 - 0 - 2.11347
186 - 0 - 2.13012
187 - 0 - 2.1559
188 - 0 - 2.17972
189 - 0 - 2.20544
190 - 0 - 2.21519
191 - 0 - 2.24268
192 - 0 - 2.30439
193 - 0 - 2.31323
194 - 0 - 2.33537
195 - 0 - 2.39543
196 - 0 - 2.42027
197 - 0 - 2.45955
198 - 0 - 2.55569
199 - 0 - 2.57445
200 - 0 - 2.59344
201 - 0 - 2.61712
202 - 0 - 2.62248
203 - 0 - 2.63866
204 - 0 - 2.64873
205 - 0 - 2.67475
206 - 0 - 2.68794
207 - 0 - 2.70846
208 - 0 - 2.75146
209 - 0 - 2.77924
210 - 0 - 2.80191
211 - 0 - 2.8999
212 - 0 - 2.93842
213 - 0 - 2.97745
214 - 0 - 3.08339
215 - 0 - 3.08817
216 - 0 - 3.11414
217 - 0 - 3.13305
218 - 0 - 3.15724
219 - 0 - 3.17039
220 - 0 - 3.19584
221 - 0 - 3.23125
222 - 0 - 3.26674
223 - 0 - 3.27425
224 - 0 - 3.30517
225 - 0 - 3.30752
226 - 0 - 3.33726
227 - 0 - 3.34235
228 - 0 - 3.36219
229 - 0 - 3.39725
230 - 0 - 3.40504
231 - 0 - 3.42837
232 - 0 - 3.44297
233 - 0 - 3.45705
234 - 0 - 3.46618
235 - 0 - 3.47496
236 - 0 - 3.49799
237 - 0 - 3.51232
238 - 0 - 3.55114
239 - 0 - 3.56079
240 - 0 - 3.59417
241 - 0 - 3.62631
242 - 0 - 3.6777
243 - 0 - 3.73004
244 - 0 - 3.78052
245 - 0 - 3.81907
246 - 0 - 4.03397
247 - 0 - 4.04399
248 - 0 - 4.09988
249 - 0 - 4.1526
250 - 0 - 4.18445
251 - 0 - 4.19349
252 - 0 - 4.32854
253 - 0 - 4.33745
254 - 0 - 4.35433
255 - 0 - 4.52992
256 - 0 - 6.01446
257 - 0 - 6.03633
258 - 0 - 6.10028
259 - 0 - 6.14829
260 - 0 - 6.17731
261 - 0 - 6.67387
262 - 0 - 7.39473
263 - 0 - 7.44097
264 - 0 - 7.6056
265 - 0 - 23.6454
266 - 0 - 23.66527
267 - 0 - 23.71938
268 - 0 - 23.77897
269 - 0 - 23.8712
270 - 0 - 23.90377
271 - 0 - 47.87029
272 - 0 - 289.58965
273 - 0 - 289.64363
274 - 0 - 289.82882102
275 - 0 - 999.9
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.45045  
2 C -0.06159  
3 C -0.07615  
4 C -0.44446  
5 C -0.39645  
6 C -0.38983  
7 H 0.21135  
8 H 0.23719  
9 H 0.21454  
10 H 0.23871  
11 H 0.26295  
12 H 0.25870  
13 H 0.26263  
14 Br 0.35078  
15 H 0.25980  
16 H 0.26189  
17 H 0.26039  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999182901 - -10.216789139
2 C1 Val(2S) 1.028873774 - -0.418653304
3 C1 Ryd(3S) 0.001724319 - 0.763304212
4 C1 Ryd(4S) 0.000376960 - 0.833886371
5 C1 Ryd(5S) 0.000001707 - 22.864327309
6 C1 Val(2p) 1.069673660 - -0.274688332
7 C1 Ryd(4p) 0.003028476 - 0.459404126
8 C1 Ryd(3p) 0.000553031 - 0.271715393
9 C1 Ryd(5p) 0.000146787 - 3.014787641
10 C1 Val(2p) 1.151411071 - -0.283980043
11 C1 Ryd(4p) 0.004358377 - 0.403535636
12 C1 Ryd(3p) 0.000361580 - 0.250015147
13 C1 Ryd(5p) 0.000058335 - 2.980908109
14 C1 Val(2p) 1.180193966 - -0.284005793
15 C1 Ryd(4p) 0.003497559 - 0.486316380
16 C1 Ryd(3p) 0.000383612 - 0.202953199
17 C1 Ryd(5p) 0.000062637 - 3.020529248
18 C1 Ryd(3d) 0.001177625 - 1.474169551
19 C1 Ryd(4d) 0.000154700 - 3.286202651
20 C1 Ryd(3d) 0.001736529 - 1.406609278
21 C1 Ryd(4d) 0.000135457 - 3.179015971
22 C1 Ryd(3d) 0.001558921 - 1.389973377
23 C1 Ryd(4d) 0.000149105 - 3.258336602
24 C1 Ryd(3d) 0.000469261 - 1.290866985
25 C1 Ryd(4d) 0.000403454 - 3.024817208
26 C1 Ryd(3d) 0.000591295 - 1.268457591
27 C1 Ryd(4d) 0.000188716 - 2.957276776
28 C2 Cor(1S) 1.999102224 - -10.319148687
29 C2 Val(2S) 1.039657824 - -0.498177786
30 C2 Ryd(4S) 0.002242901 - 0.753546127
31 C2 Ryd(3S) 0.000757963 - 0.417954554
32 C2 Ryd(5S) 0.000009120 - 23.135931921
33 C2 Val(2p) 0.938876741 - -0.347970699
34 C2 Ryd(4p) 0.004899853 - 0.412817475
35 C2 Ryd(3p) 0.000685505 - 0.220779087
36 C2 Ryd(5p) 0.000092889 - 2.907668647
37 C2 Val(2p) 1.083362615 - -0.323807443
38 C2 Ryd(4p) 0.005004909 - 0.381609762
39 C2 Ryd(3p) 0.000686434 - 0.232948130
40 C2 Ryd(5p) 0.000114050 - 3.202523369
41 C2 Val(2p) 0.969395518 - -0.339629971
42 C2 Ryd(4p) 0.004150581 - 0.433369421
43 C2 Ryd(3p) 0.000560287 - 0.243132167
44 C2 Ryd(5p) 0.000067147 - 2.868858622
45 C2 Ryd(3d) 0.002508506 - 1.110396800
46 C2 Ryd(4d) 0.000369250 - 3.328377549
47 C2 Ryd(3d) 0.002851832 - 1.057732783
48 C2 Ryd(4d) 0.000139586 - 3.352917531
49 C2 Ryd(3d) 0.001629775 - 1.099851625
50 C2 Ryd(4d) 0.000315814 - 3.313611517
51 C2 Ryd(3d) 0.002135461 - 1.186591045
52 C2 Ryd(4d) 0.000206036 - 3.333789779
53 C2 Ryd(3d) 0.001649014 - 0.921291099
54 C2 Ryd(4d) 0.000115006 - 3.161162064
55 C3 Cor(1S) 1.999099552 - -10.316261196
56 C3 Val(2S) 1.037011456 - -0.495434493
57 C3 Ryd(4S) 0.002267791 - 0.761861318
58 C3 Ryd(3S) 0.000775379 - 0.460748982
59 C3 Ryd(5S) 0.000009153 - 23.112894979
60 C3 Val(2p) 0.934465577 - -0.348999201
61 C3 Ryd(4p) 0.004230716 - 0.400200918
62 C3 Ryd(3p) 0.000711726 - 0.223807934
63 C3 Ryd(5p) 0.000097868 - 2.922662289
64 C3 Val(2p) 1.070373773 - -0.325278140
65 C3 Ryd(4p) 0.005063480 - 0.361557347
66 C3 Ryd(3p) 0.000649206 - 0.224844165
67 C3 Ryd(5p) 0.000110464 - 3.204841500
68 C3 Val(2p) 1.003252880 - -0.341478257
69 C3 Ryd(4p) 0.005269483 - 0.459746513
70 C3 Ryd(3p) 0.000508524 - 0.279128915
71 C3 Ryd(5p) 0.000073691 - 2.904043080
72 C3 Ryd(3d) 0.001984741 - 1.124945227
73 C3 Ryd(4d) 0.000310657 - 3.296705347
74 C3 Ryd(3d) 0.003371775 - 1.043445183
75 C3 Ryd(4d) 0.000182355 - 3.394651185
76 C3 Ryd(3d) 0.001883659 - 1.042868910
77 C3 Ryd(4d) 0.000249449 - 3.275843427
78 C3 Ryd(3d) 0.001953755 - 1.193934807
79 C3 Ryd(4d) 0.000270480 - 3.329072342
80 C3 Ryd(3d) 0.001828774 - 0.977207540
81 C3 Ryd(4d) 0.000139197 - 3.213386914
82 C4 Cor(1S) 1.999170970 - -10.215879713
83 C4 Val(2S) 1.024241943 - -0.415963434
84 C4 Ryd(4S) 0.001732001 - 0.770835946
85 C4 Ryd(3S) 0.000424979 - 0.743069831
86 C4 Ryd(5S) 0.000002427 - 22.912054380
87 C4 Val(2p) 1.102445861 - -0.282143851
88 C4 Ryd(4p) 0.003222379 - 0.465055463
89 C4 Ryd(3p) 0.000481834 - 0.258926784
90 C4 Ryd(5p) 0.000104656 - 3.024829387
91 C4 Val(2p) 1.160504105 - -0.286566451
92 C4 Ryd(4p) 0.004937840 - 0.456164926
93 C4 Ryd(3p) 0.000396829 - 0.245193612
94 C4 Ryd(5p) 0.000068112 - 3.054413811
95 C4 Val(2p) 1.136208172 - -0.280988847
96 C4 Ryd(4p) 0.003098891 - 0.448586581
97 C4 Ryd(3p) 0.000466836 - 0.260253932
98 C4 Ryd(5p) 0.000121182 - 3.006700398
99 C4 Ryd(3d) 0.001534072 - 1.414559277
100 C4 Ryd(4d) 0.000173613 - 3.254622894
101 C4 Ryd(3d) 0.001812642 - 1.442580206
102 C4 Ryd(4d) 0.000177589 - 3.297250649
103 C4 Ryd(3d) 0.000983346 - 1.330026580
104 C4 Ryd(4d) 0.000123792 - 3.123869005
105 C4 Ryd(3d) 0.000457633 - 1.267690859
106 C4 Ryd(4d) 0.000359120 - 3.073890042
107 C4 Ryd(3d) 0.000975672 - 1.261192668
108 C4 Ryd(4d) 0.000236512 - 3.044332616
109 C5 Cor(1S) 1.999281777 - -10.191638164
110 C5 Val(2S) 1.024157101 - -0.388829811
111 C5 Ryd(3S) 0.001177766 - 0.603405993
112 C5 Ryd(4S) 0.000373768 - 0.955131661
113 C5 Ryd(5S) 0.000001466 - 23.020774113
114 C5 Val(2p) 1.174154762 - -0.249897190
115 C5 Ryd(4p) 0.004528240 - 0.546764742
116 C5 Ryd(3p) 0.000373100 - 0.269833598
117 C5 Ryd(5p) 0.000064919 - 3.088781193
118 C5 Val(2p) 1.077463638 - -0.243625564
119 C5 Ryd(4p) 0.003155808 - 0.487753845
120 C5 Ryd(3p) 0.000519987 - 0.331644627
121 C5 Ryd(5p) 0.000115028 - 2.993478213
122 C5 Val(2p) 1.103406061 - -0.247657624
123 C5 Ryd(4p) 0.001401712 - 0.417933175
124 C5 Ryd(3p) 0.000431857 - 0.340631673
125 C5 Ryd(5p) 0.000077518 - 2.945343275
126 C5 Ryd(3d) 0.000968186 - 1.484217209
127 C5 Ryd(4d) 0.000141555 - 3.124959739
128 C5 Ryd(3d) 0.001688057 - 1.492873059
129 C5 Ryd(4d) 0.000050052 - 3.233945259
130 C5 Ryd(3d) 0.000707866 - 1.425948540
131 C5 Ryd(4d) 0.000314676 - 3.039405535
132 C5 Ryd(3d) 0.000780533 - 1.423955786
133 C5 Ryd(4d) 0.000119686 - 2.963289509
134 C5 Ryd(3d) 0.000626602 - 1.430050050
135 C5 Ryd(4d) 0.000369596 - 3.056574892
136 C6 Cor(1S) 1.999286256 - -10.192737590
137 C6 Val(2S) 1.026146719 - -0.389513008
138 C6 Ryd(3S) 0.001124196 - 0.708814784
139 C6 Ryd(4S) 0.000458177 - 0.834784975
140 C6 Ryd(5S) 0.000001335 - 23.074548702
141 C6 Val(2p) 1.099025707 - -0.248731467
142 C6 Ryd(4p) 0.001885379 - 0.420545292
143 C6 Ryd(3p) 0.000427053 - 0.317842635
144 C6 Ryd(5p) 0.000075095 - 2.937014665
145 C6 Val(2p) 1.043354384 - -0.237850760
146 C6 Ryd(4p) 0.002521496 - 0.475831599
147 C6 Ryd(3p) 0.000619745 - 0.336297451
148 C6 Ryd(5p) 0.000123115 - 2.970250808
149 C6 Val(2p) 1.204265078 - -0.248771421
150 C6 Ryd(4p) 0.004546353 - 0.578546234
151 C6 Ryd(3p) 0.000281654 - 0.236665585
152 C6 Ryd(5p) 0.000051287 - 3.089395525
153 C6 Ryd(3d) 0.001058537 - 1.494856542
154 C6 Ryd(4d) 0.000169114 - 3.228929667
155 C6 Ryd(3d) 0.001477923 - 1.495053545
156 C6 Ryd(4d) 0.000094628 - 3.226037685
157 C6 Ryd(3d) 0.000637165 - 1.439338900
158 C6 Ryd(4d) 0.000168553 - 2.985990811
159 C6 Ryd(3d) 0.000399801 - 1.454165610
160 C6 Ryd(4d) 0.000438968 - 3.067735019
161 C6 Ryd(3d) 0.001065968 - 1.434077374
162 C6 Ryd(4d) 0.000127450 - 2.948209416
163 H7 Val(1S) 0.787051905 - -0.112673363
164 H7 Ryd(2S) 0.000976627 - 0.744531671
165 H7 Ryd(3S) 0.000087658 - 1.891228065
166 H7 Ryd(2p) 0.000228136 - 2.363754050
167 H7 Ryd(2p) 0.000123719 - 2.057984647
168 H7 Ryd(2p) 0.000186071 - 2.344939830
169 H8 Val(1S) 0.761642485 - -0.095249154
170 H8 Ryd(2S) 0.000516191 - 0.632373068
171 H8 Ryd(3S) 0.000109676 - 1.964818658
172 H8 Ryd(2p) 0.000189017 - 2.248328593
173 H8 Ryd(2p) 0.000159897 - 2.193279334
174 H8 Ryd(2p) 0.000194119 - 2.409428233
175 H9 Val(1S) 0.783768298 - -0.113310794
176 H9 Ryd(2S) 0.001051122 - 0.785023960
177 H9 Ryd(3S) 0.000086249 - 1.845886027
178 H9 Ryd(2p) 0.000162663 - 2.217973304
179 H9 Ryd(2p) 0.000131891 - 2.038859706
180 H9 Ryd(2p) 0.000264726 - 2.520099002
181 H10 Val(1S) 0.760081857 - -0.096198778
182 H10 Ryd(2S) 0.000581165 - 0.699362374
183 H10 Ryd(3S) 0.000101301 - 1.903526352
184 H10 Ryd(2p) 0.000206348 - 2.443572315
185 H10 Ryd(2p) 0.000189747 - 2.301665723
186 H10 Ryd(2p) 0.000130368 - 2.120699070
187 H11 Val(1S) 0.735212401 - -0.142277691
188 H11 Ryd(2S) 0.001226449 - 0.778815297
189 H11 Ryd(3S) 0.000069848 - 1.789499134
190 H11 Ryd(2p) 0.000191397 - 2.225893705
191 H11 Ryd(2p) 0.000150424 - 2.001191586
192 H11 Ryd(2p) 0.000195730 - 2.368032565
193 H12 Val(1S) 0.740096740 - -0.120205044
194 H12 Ryd(2S) 0.000587549 - 0.683973006
195 H12 Ryd(3S) 0.000106696 - 1.900869789
196 H12 Ryd(2p) 0.000122272 - 2.100235791
197 H12 Ryd(2p) 0.000268204 - 2.607848049
198 H12 Ryd(2p) 0.000114035 - 2.060844408
199 H13 Val(1S) 0.736125112 - -0.136865694
200 H13 Ryd(2S) 0.000358023 - 0.889364223
201 H13 Ryd(3S) 0.000225030 - 1.674427775
202 H13 Ryd(2p) 0.000237140 - 2.065589298
203 H13 Ryd(2p) 0.000110606 - 2.269651964
204 H13 Ryd(2p) 0.000310530 - 2.385232186
205 Br14 Cor(1S) 1.999999998 - -481.725508224
206 Br14 Cor(2S) 1.999999899 - -61.010736681
207 Br14 Cor(3S) 1.999855381 - -11.599654451
208 Br14 Val(4S) 1.911064253 - -1.221050494
209 Br14 Ryd(6S) 0.001083110 - 1.231108910
210 Br14 Ryd(5S) 0.000378119 - 0.186212064
211 Br14 Ryd(7S) 0.000003660 - 14.876693445
212 Br14 Ryd(8S) 0.000000089 - 86.620291765
213 Br14 Ryd(9S) 0.000000000 - 973.217729023
214 Br14 Cor(2p) 1.999999835 - -56.327756740
215 Br14 Cor(3p) 1.999944492 - -6.922699392
216 Br14 Val(4p) 1.412527793 - -0.475815241
217 Br14 Ryd(6p) 0.001129066 - 0.318628657
218 Br14 Ryd(5p) 0.000120921 - 0.148599867
219 Br14 Ryd(7p) 0.000023475 - 2.169737729
220 Br14 Ryd(8p) 0.000001026 - 12.036493626
221 Br14 Ryd(9p) 0.000000006 - 284.697004228
222 Br14 Cor(2p) 1.999999896 - -56.326108570
223 Br14 Cor(3p) 1.999985692 - -6.918230427
224 Br14 Val(4p) 1.691767317 - -0.488354135
225 Br14 Ryd(6p) 0.000577974 - 0.281031695
226 Br14 Ryd(5p) 0.000188758 - 0.153886122
227 Br14 Ryd(7p) 0.000013410 - 1.988190090
228 Br14 Ryd(8p) 0.000000292 - 11.998805289
229 Br14 Ryd(9p) 0.000000001 - 284.689681226
230 Br14 Cor(2p) 1.999999887 - -56.326608249
231 Br14 Cor(3p) 1.999954282 - -6.919490035
232 Br14 Val(4p) 1.623699393 - -0.485090632
233 Br14 Ryd(6p) 0.001332744 - 0.272490902
234 Br14 Ryd(5p) 0.000240559 - 0.142824060
235 Br14 Ryd(7p) 0.000015479 - 2.007842416
236 Br14 Ryd(8p) 0.000000899 - 12.002891939
237 Br14 Ryd(9p) 0.000000004 - 284.689409828
238 Br14 Cor(3d) 1.999876701 - -2.849848351
239 Br14 Ryd(4d) 0.000746657 - 0.829053663
240 Br14 Ryd(5d) 0.000074125 - 1.710085670
241 Br14 Ryd(6d) 0.000000889 - 5.956004567
242 Br14 Cor(3d) 1.999875510 - -2.851245520
243 Br14 Ryd(4d) 0.002394168 - 0.909908117
244 Br14 Ryd(5d) 0.000074250 - 1.789166212
245 Br14 Ryd(6d) 0.000002323 - 5.970715574
246 Br14 Cor(3d) 1.999917108 - -2.846895920
247 Br14 Ryd(4d) 0.000538095 - 0.740152631
248 Br14 Ryd(5d) 0.000059638 - 1.667160306
249 Br14 Ryd(6d) 0.000000575 - 5.929589474
250 Br14 Cor(3d) 1.999946674 - -2.849915278
251 Br14 Ryd(4d) 0.000952423 - 0.704172890
252 Br14 Ryd(5d) 0.000040180 - 1.698133514
253 Br14 Ryd(6d) 0.000001163 - 5.943106281
254 Br14 Cor(3d) 1.999963836 - -2.848866871
255 Br14 Ryd(4d) 0.000818551 - 0.634506709
256 Br14 Ryd(5d) 0.000024466 - 1.637661125
257 Br14 Ryd(6d) 0.000002142 - 5.923299671
258 H15 Val(1S) 0.738989945 - -0.137524583
259 H15 Ryd(2S) 0.000353376 - 0.881750955
260 H15 Ryd(3S) 0.000213736 - 1.680967562
261 H15 Ryd(2p) 0.000232419 - 2.084464908
262 H15 Ryd(2p) 0.000169357 - 2.360263906
263 H15 Ryd(2p) 0.000244482 - 2.244785130
264 H16 Val(1S) 0.736647857 - -0.126343844
265 H16 Ryd(2S) 0.000832512 - 0.703039611
266 H16 Ryd(3S) 0.000088992 - 1.872251836
267 H16 Ryd(2p) 0.000133749 - 2.109095285
268 H16 Ryd(2p) 0.000190488 - 2.148453997
269 H16 Ryd(2p) 0.000213256 - 2.383510414
270 H17 Val(1S) 0.738331685 - -0.128238722
271 H17 Ryd(2S) 0.000689600 - 0.698470633
272 H17 Ryd(3S) 0.000091426 - 1.867478089
273 H17 Ryd(2p) 0.000132204 - 2.066414538
274 H17 Ryd(2p) 0.000234463 - 2.383303230
275 H17 Ryd(2p) 0.000132166 - 2.197171419

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(26.99%)p2.70(72.88%)d0.01(0.14%) 0.950644088 - -0.297834920
2 BD(1)C2(C1) 2s(34.96%)p1.86(64.93%)d0.00(0.11%) 1.054010372 - -0.357144516
3 BD(1)C1(C6) 1s(29.39%)p2.40(70.51%)d0.00(0.09%) 1.040412376 - -0.300782449
4 BD(1)C6(C1) 6s(26.54%)p2.76(73.35%)d0.00(0.11%) 0.953999966 - -0.265913757
5 BD(1)C1(H16) 1s(21.97%)p3.55(77.92%)d0.00(0.11%) 1.228962152 - -0.325381612
6 BD(1)H16(C1) 16s(99.97%)p0.00(0.03%) 0.736880117 - -0.124603328
7 BD(1)C1(H17) 1s(21.71%)p3.60(78.18%)d0.01(0.11%) 1.219485756 - -0.321383888
8 BD(1)H17(C1) 17s(99.97%)p0.00(0.03%) 0.738565047 - -0.126854682
9 BD(1)C2(C3) 2s(32.01%)p2.12(67.76%)d0.01(0.23%) 1.001128362 - -0.357568312
10 BD(1)C3(C2) 3s(31.71%)p2.15(68.06%)d0.01(0.23%) 1.002913792 - -0.358708254
11 BD(1)C2(Br14) 2s(4.94%)p19.14(94.56%)d0.10(0.49%) 0.734593058 - -0.396851100
12 BD(1)Br14(C2) 14s(4.03%)p23.78(95.83%)d0.03(0.14%) 1.332586730 - -0.486696687
13 BD(1)C2(H15) 2s(28.20%)p2.54(71.70%)d0.00(0.10%) 1.255109619 - -0.383856223
14 BD(1)H15(C2) 15s(99.95%)p0.00(0.05%) 0.739344350 - -0.135289372
15 BD(1)C3(C4) 3s(34.95%)p1.86(64.94%)d0.00(0.11%) 1.049659477 - -0.353035885
16 BD(1)C4(C3) 4s(27.09%)p2.69(72.77%)d0.01(0.14%) 0.955370158 - -0.297166032
17 BD(1)C3(H13) 3s(28.33%)p2.53(71.58%)d0.00(0.09%) 1.258195297 - -0.385918497
18 BD(1)H13(C3) 13s(99.95%)p0.00(0.05%) 0.736480358 - -0.134498540
19 BD(1)C3(Br14) 3s(5.12%)p18.43(94.36%)d0.10(0.52%) 0.748338113 - -0.398973488
20 BD(1)Br14(C3) 14s(4.49%)p21.26(95.38%)d0.03(0.14%) 1.332398750 - -0.488411754
21 BD(1)C4(C5) 4s(29.49%)p2.39(70.41%)d0.00(0.10%) 1.039784986 - -0.300515820
22 BD(1)C5(C4) 5s(26.55%)p2.76(73.34%)d0.00(0.11%) 0.955766738 - -0.265080539
23 BD(1)C4(H11) 4s(20.54%)p3.86(79.32%)d0.01(0.14%) 1.202361783 - -0.326982104
24 BD(1)H11(C4) 11s(99.97%)p0.00(0.03%) 0.735445653 - -0.140059501
25 BD(1)C4(H12) 4s(22.90%)p3.36(77.00%)d0.00(0.10%) 1.235877633 - -0.325317996
26 BD(1)H12(C4) 12s(99.97%)p0.00(0.03%) 0.740310447 - -0.118731267
27 BD(1)C5(C6) 5s(27.86%)p2.59(72.04%)d0.00(0.11%) 0.998308448 - -0.268316184
28 BD(1)C6(C5) 6s(28.13%)p2.55(71.77%)d0.00(0.10%) 0.997233156 - -0.268094414
29 BD(1)C5(H9) 5s(22.55%)p3.43(77.34%)d0.00(0.11%) 1.208142116 - -0.293321456
30 BD(1)H9(C5) 9s(99.97%)p0.00(0.03%) 0.784026715 - -0.111184395
31 BD(1)C5(H10) 5s(23.01%)p3.34(76.91%)d0.00(0.08%) 1.225844205 - -0.289028918
32 BD(1)H10(C5) 10s(99.97%)p0.00(0.03%) 0.760329336 - -0.094542675
33 BD(1)C6(H7) 6s(22.18%)p3.50(77.71%)d0.01(0.11%) 1.205173802 - -0.288952033
34 BD(1)H7(C6) 7s(99.97%)p0.00(0.03%) 0.787300673 - -0.110810231
35 BD(1)C6(H8) 6s(23.13%)p3.32(76.79%)d0.00(0.08%) 1.224983531 - -0.287893780
36 BD(1)H8(C6) 8s(99.97%)p0.00(0.03%) 0.761903332 - -0.093743539
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999179007 - -10.216900040
38 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999105853 - -10.319399155
39 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999102758 - -10.316511567
40 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999167323 - -10.215980531
41 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999278589 - -10.191477788
42 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999282422 - -10.192575269
43 CR(1)Br14 s(100.00%) 1.999999998 - -481.725508805
44 CR(2)Br14 s(100.00%) 1.999999899 - -61.010738245
45 CR(3)Br14 s(100.00%)p0.00(0.00%) 1.999854932 - -11.599885681
46 CR(4)Br14 s(0.00%)p1.00(100.00%) 1.999999835 - -56.327756683
47 CR(5)Br14 s(0.00%)p1.00(100.00%) 1.999944348 - -6.922656356
48 CR(6)Br14 s(0.00%)p1.00(100.00%) 1.999999896 - -56.326108447
49 CR(7)Br14 s(0.00%)p1.00(100.00%) 1.999985702 - -6.918226503
50 CR(8)Br14 s(0.00%)p1.00(100.00%) 1.999999887 - -56.326608195
51 CR(9)Br14 s(0.00%)p1.00(100.00%) 1.999954057 - -6.919492178
52 CR(10)Br14 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999876203 - -2.849848326
53 CR(11)Br14 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999876432 - -2.851245905
54 CR(12)Br14 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999916969 - -2.846895914
55 CR(13)Br14 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999946636 - -2.849915332
56 CR(14)Br14 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999963734 - -2.848867065
57 LP(1)Br14 s(89.95%)p0.11(10.05%)d0.00(0.00%) 1.997340346 - -1.172009569
58 LP(2)Br14 s(1.59%)p61.70(98.38%)d0.01(0.02%) 1.982159945 - -0.515182108
59 RY*(1)C1 s(4.84%)p18.43(89.28%)d1.21(5.87%) 0.005930257 - 0.631153164
60 RY*(2)C1 s(3.92%)p21.47(84.14%)d3.05(11.94%) 0.002413521 - 0.769785467
61 RY*(3)C1 s(3.75%)p24.67(92.42%)d1.02(3.83%) 0.001083232 - 1.088325556
62 RY*(4)C1 s(14.95%)p3.99(59.61%)d1.70(25.44%) 0.000884379 - 0.869708718
63 RY*(5)C1 s(4.49%)p4.50(20.17%)d16.79(75.34%) 0.000551411 - 1.206153807
64 RY*(6)C1 s(64.62%)p0.31(19.94%)d0.24(15.44%) 0.000313990 - 1.309387421
65 RY*(7)C1 s(7.31%)p2.77(20.20%)d9.92(72.49%) 0.000190960 - 1.233356767
66 RY*(8)C1 s(40.04%)p0.59(23.52%)d0.91(36.44%) 0.000133103 - 1.223527453
67 RY*(9)C1 s(2.36%)p10.47(24.75%)d30.85(72.89%) 0.000096431 - 1.571352249
68 RY*(10)C1 s(15.25%)p4.51(68.77%)d1.05(15.98%) 0.000065978 - 1.901905469
69 RY*(11)C1 s(3.67%)p10.43(38.24%)d15.85(58.09%) 0.000029722 - 1.495466457
70 RY*(12)C1 s(4.69%)p5.96(27.95%)d14.38(67.37%) 0.000029614 - 2.243002438
71 RY*(13)C1 s(3.51%)p5.67(19.88%)d21.86(76.61%) 0.000011649 - 1.472584302
72 RY*(14)C1 s(3.78%)p10.52(39.77%)d14.93(56.45%) 0.000004956 - 1.926785676
73 RY*(15)C1 s(14.07%)p5.78(81.24%)d0.33(4.70%) 0.000002654 - 1.791417015
74 RY*(16)C1 s(2.44%)p4.26(10.42%)d35.66(87.14%) 0.000006817 - 2.726404840
75 RY*(17)C1 s(3.69%)p2.94(10.86%)d23.13(85.44%) 0.000010357 - 1.506024659
76 RY*(18)C1 s(0.76%)p5.32(4.04%)d99.99(95.20%) 0.000003910 - 3.153524030
77 RY*(19)C1 s(2.09%)p32.45(67.78%)d14.43(30.13%) 0.000001569 - 1.688899941
78 RY*(20)C1 s(0.22%)p99.99(91.90%)d35.04(7.87%) 0.000004438 - 2.592328696
79 RY*(21)C1 s(98.64%)p0.01(0.78%)d0.01(0.58%) 0.000000142 - 22.714665381
80 RY*(22)C1 s(0.87%)p5.57(4.83%)d99.99(94.31%) 0.000001349 - 2.955815554
81 RY*(1)C2 s(2.06%)p43.26(89.22%)d4.23(8.72%) 0.005907942 - 0.514049008
82 RY*(2)C2 s(16.83%)p4.05(68.21%)d0.89(14.96%) 0.004141431 - 0.609475752
83 RY*(3)C2 s(0.94%)p98.99(92.78%)d6.70(6.28%) 0.002558349 - 0.523323448
84 RY*(4)C2 s(8.39%)p4.30(36.11%)d6.61(55.50%) 0.001688149 - 0.915204507
85 RY*(5)C2 s(11.57%)p1.15(13.26%)d6.50(75.17%) 0.001362233 - 0.851210822
86 RY*(6)C2 s(16.93%)p2.55(43.13%)d2.36(39.94%) 0.000725711 - 1.011476238
87 RY*(7)C2 s(11.23%)p3.72(41.75%)d4.19(47.02%) 0.000376872 - 0.866413186
88 RY*(8)C2 s(56.98%)p0.50(28.76%)d0.25(14.27%) 0.000329150 - 1.181979200
89 RY*(9)C2 s(3.71%)p4.02(14.91%)d21.92(81.37%) 0.000229391 - 1.386223333
90 RY*(10)C2 s(17.86%)p3.44(61.50%)d1.16(20.64%) 0.000084936 - 1.243760891
91 RY*(11)C2 s(4.58%)p7.28(33.30%)d13.57(62.12%) 0.000070026 - 1.693718758
92 RY*(12)C2 s(1.27%)p5.53(7.00%)d72.45(91.74%) 0.000054794 - 2.566021970
93 RY*(13)C2 s(5.34%)p4.57(24.42%)d13.16(70.24%) 0.000040169 - 2.488611942
94 RY*(14)C2 s(14.61%)p0.71(10.30%)d5.14(75.08%) 0.000012690 - 2.536237557
95 RY*(15)C2 s(5.45%)p16.98(92.54%)d0.37(2.01%) 0.000009285 - 2.246603176
96 RY*(16)C2 s(5.22%)p1.90(9.91%)d16.27(84.87%) 0.000008225 - 2.907894858
97 RY*(17)C2 s(10.65%)p7.06(75.24%)d1.32(14.11%) 0.000009457 - 2.582710830
98 RY*(18)C2 s(3.94%)p0.91(3.59%)d23.46(92.47%) 0.000007027 - 2.970523920
99 RY*(19)C2 s(97.59%)p0.01(1.35%)d0.01(1.05%) 0.000000517 - 22.199393288
100 RY*(20)C2 s(0.82%)p99.42(81.53%)d21.52(17.65%) 0.000005157 - 2.549224687
101 RY*(21)C2 s(2.33%)p25.63(59.65%)d16.34(38.02%) 0.000008887 - 0.576024953
102 RY*(22)C2 s(1.59%)p7.91(12.57%)d53.99(85.84%) 0.000009176 - 2.642863472
103 RY*(1)C3 s(0.29%)p99.99(91.04%)d29.62(8.67%) 0.005631585 - 0.557618903
104 RY*(2)C3 s(22.10%)p2.69(59.43%)d0.84(18.47%) 0.004278390 - 0.642397371
105 RY*(3)C3 s(0.18%)p99.99(95.16%)d26.45(4.66%) 0.002863932 - 0.452842489
106 RY*(4)C3 s(3.45%)p7.87(27.16%)d20.11(69.39%) 0.001713640 - 0.978719468
107 RY*(5)C3 s(8.46%)p1.59(13.43%)d9.24(78.11%) 0.001362539 - 0.861773963
108 RY*(6)C3 s(13.07%)p4.12(53.84%)d2.53(33.08%) 0.000823571 - 0.951226262
109 RY*(7)C3 s(48.77%)p0.50(24.19%)d0.55(27.04%) 0.000436543 - 0.938733782
110 RY*(8)C3 s(13.53%)p1.06(14.38%)d5.33(72.09%) 0.000287038 - 1.279619471
111 RY*(9)C3 s(26.62%)p1.60(42.48%)d1.16(30.91%) 0.000207460 - 1.411138390
112 RY*(10)C3 s(20.91%)p2.00(41.80%)d1.78(37.29%) 0.000124086 - 1.239722409
113 RY*(11)C3 s(0.81%)p41.38(33.73%)d80.32(65.46%) 0.000064813 - 1.384088042
114 RY*(12)C3 s(0.21%)p99.99(24.01%)d99.99(75.78%) 0.000051300 - 2.787620391
115 RY*(13)C3 s(17.27%)p2.69(46.36%)d2.11(36.37%) 0.000030528 - 1.401767732
116 RY*(14)C3 s(0.41%)p82.10(33.90%)d99.99(65.69%) 0.000027043 - 2.228338855
117 RY*(15)C3 s(97.89%)p0.02(1.81%)d0.00(0.30%) 0.000000488 - 22.288385233
118 RY*(16)C3 s(2.16%)p1.36(2.95%)d43.90(94.89%) 0.000003911 - 3.050269520
119 RY*(17)C3 s(2.62%)p35.62(93.37%)d1.53(4.01%) 0.000004286 - 2.343407014
120 RY*(18)C3 s(4.24%)p18.69(79.31%)d3.88(16.44%) 0.000004135 - 2.485979208
121 RY*(19)C3 s(0.14%)p99.99(83.03%)d99.99(16.83%) 0.000006830 - 2.413343686
122 RY*(20)C3 s(9.13%)p2.47(22.56%)d7.48(68.32%) 0.000007396 - 1.928931374
123 RY*(21)C3 s(6.92%)p1.84(12.74%)d11.61(80.34%) 0.000003491 - 2.597273199
124 RY*(22)C3 s(0.72%)p6.11(4.38%)d99.99(94.90%) 0.000003117 - 2.970898463
125 RY*(1)C4 s(3.24%)p27.15(88.07%)d2.68(8.69%) 0.005066139 - 0.724552355
126 RY*(2)C4 s(1.33%)p64.34(85.83%)d9.62(12.84%) 0.003186149 - 0.626331238
127 RY*(3)C4 s(20.26%)p3.80(76.91%)d0.14(2.83%) 0.001252206 - 1.035083770
128 RY*(4)C4 s(18.80%)p2.74(51.58%)d1.58(29.61%) 0.000854485 - 1.223927167
129 RY*(5)C4 s(35.32%)p1.06(37.56%)d0.77(27.12%) 0.000689655 - 0.886844218
130 RY*(6)C4 s(43.40%)p0.93(40.30%)d0.38(16.29%) 0.000241483 - 1.473286440
131 RY*(7)C4 s(3.57%)p3.95(14.12%)d23.05(82.31%) 0.000205439 - 1.318813562
132 RY*(8)C4 s(1.09%)p30.82(33.53%)d60.09(65.38%) 0.000135270 - 1.484412169
133 RY*(9)C4 s(5.78%)p7.95(45.99%)d8.34(48.23%) 0.000074856 - 1.829137415
134 RY*(10)C4 s(0.08%)p99.99(21.39%)d99.99(78.53%) 0.000070113 - 1.931284217
135 RY*(11)C4 s(2.81%)p11.55(32.47%)d23.02(64.72%) 0.000027959 - 1.787147968
136 RY*(12)C4 s(2.51%)p18.51(46.56%)d20.25(50.92%) 0.000032115 - 1.101077890
137 RY*(13)C4 s(14.50%)p1.68(24.38%)d4.22(61.13%) 0.000034880 - 1.942823533
138 RY*(14)C4 s(4.90%)p1.05(5.15%)d18.36(89.95%) 0.000005733 - 2.676890636
139 RY*(15)C4 s(98.27%)p0.01(1.20%)d0.01(0.53%) 0.000000220 - 22.603343713
140 RY*(16)C4 s(1.77%)p4.23(7.51%)d51.16(90.72%) 0.000008489 - 3.039205428
141 RY*(17)C4 s(13.83%)p2.38(32.95%)d3.85(53.22%) 0.000002937 - 0.990894995
142 RY*(18)C4 s(3.21%)p1.92(6.16%)d28.23(90.63%) 0.000003625 - 2.627740450
143 RY*(19)C4 s(15.03%)p5.26(79.07%)d0.39(5.90%) 0.000003661 - 1.620542269
144 RY*(20)C4 s(0.93%)p9.73(9.01%)d97.23(90.06%) 0.000001566 - 2.830786549
145 RY*(21)C4 s(8.92%)p9.35(83.38%)d0.86(7.70%) 0.000001891 - 2.144588909
146 RY*(22)C4 s(0.41%)p99.99(77.37%)d54.26(22.22%) 0.000002254 - 2.241805142
147 RY*(1)C5 s(4.58%)p19.79(90.69%)d1.03(4.72%) 0.004546883 - 0.649530691
148 RY*(2)C5 s(2.19%)p29.54(64.79%)d15.06(33.02%) 0.001719528 - 1.183028765
149 RY*(3)C5 s(0.08%)p99.99(94.89%)d64.27(5.03%) 0.000890900 - 1.063759715
150 RY*(4)C5 s(10.45%)p6.80(71.09%)d1.77(18.45%) 0.000655674 - 0.713311880
151 RY*(5)C5 s(64.43%)p0.29(18.47%)d0.27(17.11%) 0.000488353 - 1.319091647
152 RY*(6)C5 s(34.86%)p1.13(39.40%)d0.74(25.74%) 0.000258225 - 1.081163553
153 RY*(7)C5 s(2.01%)p4.84(9.71%)d43.98(88.28%) 0.000206129 - 2.610612948
154 RY*(8)C5 s(4.40%)p10.55(46.42%)d11.18(49.18%) 0.000089476 - 1.127394348
155 RY*(9)C5 s(12.40%)p3.80(47.07%)d3.27(40.53%) 0.000096402 - 1.368795074
156 RY*(10)C5 s(0.53%)p66.63(35.30%)d99.99(64.17%) 0.000053308 - 2.126114707
157 RY*(11)C5 s(12.26%)p2.01(24.67%)d5.14(63.07%) 0.000035297 - 1.537764736
158 RY*(12)C5 s(7.58%)p3.00(22.74%)d9.19(69.68%) 0.000028380 - 1.839012343
159 RY*(13)C5 s(25.27%)p1.03(25.95%)d1.93(48.78%) 0.000005862 - 1.486350250
160 RY*(14)C5 s(1.55%)p13.48(20.89%)d50.06(77.56%) 0.000005030 - 2.597128908
161 RY*(15)C5 s(98.80%)p0.01(0.85%)d0.00(0.35%) 0.000000073 - 22.841944722
162 RY*(16)C5 s(0.75%)p11.93(8.97%)d99.99(90.28%) 0.000004533 - 2.730179816
163 RY*(17)C5 s(3.04%)p22.16(67.27%)d9.78(29.69%) 0.000002020 - 1.850251486
164 RY*(18)C5 s(1.20%)p66.09(79.25%)d16.31(19.55%) 0.000002822 - 2.483231733
165 RY*(19)C5 s(8.39%)p1.66(13.90%)d9.26(77.70%) 0.000008486 - 2.075785126
166 RY*(20)C5 s(0.51%)p99.99(59.42%)d78.82(40.07%) 0.000002795 - 0.782915566
167 RY*(21)C5 s(3.12%)p15.11(47.20%)d15.91(49.68%) 0.000005687 - 2.383848227
168 RY*(22)C5 s(1.64%)p7.00(11.44%)d53.16(86.92%) 0.000005361 - 2.811055976
169 RY*(1)C6 s(3.85%)p23.61(90.97%)d1.34(5.18%) 0.004611746 - 0.688428283
170 RY*(2)C6 s(1.81%)p37.84(68.63%)d16.30(29.56%) 0.001762639 - 1.138974249
171 RY*(3)C6 s(0.82%)p99.99(94.87%)d5.27(4.31%) 0.000852211 - 1.086509038
172 RY*(4)C6 s(12.89%)p5.60(72.23%)d1.15(14.88%) 0.000638111 - 0.692521922
173 RY*(5)C6 s(63.91%)p0.31(19.86%)d0.25(16.23%) 0.000520997 - 1.157439874
174 RY*(6)C6 s(9.33%)p2.22(20.75%)d7.49(69.92%) 0.000256843 - 1.996326163
175 RY*(7)C6 s(29.01%)p1.19(34.67%)d1.25(36.32%) 0.000163319 - 1.478533412
176 RY*(8)C6 s(4.86%)p6.67(32.42%)d12.90(62.72%) 0.000118121 - 1.465717837
177 RY*(9)C6 s(0.32%)p79.90(25.92%)d99.99(73.76%) 0.000059363 - 1.904643567
178 RY*(10)C6 s(1.42%)p33.42(47.45%)d36.01(51.13%) 0.000063185 - 2.073517913
179 RY*(11)C6 s(16.03%)p1.20(19.22%)d4.04(64.75%) 0.000047822 - 1.486404878
180 RY*(12)C6 s(0.85%)p29.11(24.70%)d87.75(74.46%) 0.000015475 - 1.392208428
181 RY*(13)C6 s(8.95%)p7.60(68.00%)d2.58(23.06%) 0.000008097 - 1.027335992
182 RY*(14)C6 s(6.93%)p3.03(20.95%)d10.41(72.12%) 0.000011188 - 2.263891081
183 RY*(15)C6 s(3.55%)p15.52(55.06%)d11.67(41.40%) 0.000002467 - 1.449222216
184 RY*(16)C6 s(2.70%)p4.18(11.28%)d31.87(86.02%) 0.000003058 - 2.474968927
185 RY*(17)C6 s(11.20%)p7.67(85.91%)d0.26(2.90%) 0.000002785 - 1.820393197
186 RY*(18)C6 s(99.09%)p0.01(0.79%)d0.00(0.12%) 0.000000131 - 22.837236621
187 RY*(19)C6 s(6.91%)p1.82(12.55%)d11.65(80.54%) 0.000008640 - 1.702474175
188 RY*(20)C6 s(12.02%)p1.11(13.30%)d6.21(74.69%) 0.000007748 - 2.665747816
189 RY*(21)C6 s(1.71%)p45.83(78.39%)d11.64(19.90%) 0.000001630 - 2.614763534
190 RY*(22)C6 s(1.86%)p1.34(2.48%)d51.45(95.66%) 0.000002684 - 3.323498710
191 RY*(1)H7 s(96.91%)p0.03(3.09%) 0.001008335 - 0.791485552
192 RY*(2)H7 s(14.84%)p5.74(85.16%) 0.000123716 - 2.005164647
193 RY*(3)H7 s(15.35%)p5.52(84.65%) 0.000116464 - 1.960627361
194 RY*(4)H7 s(70.86%)p0.41(29.14%) 0.000075576 - 2.005847529
195 RY*(5)H7 s(2.07%)p47.34(97.93%) 0.000029352 - 2.637450042
196 RY*(1)H8 s(95.11%)p0.05(4.89%) 0.000540736 - 0.746962463
197 RY*(2)H8 s(49.18%)p1.03(50.82%) 0.000152217 - 1.950671293
198 RY*(3)H8 s(4.60%)p20.75(95.40%) 0.000125333 - 2.061136796
199 RY*(4)H8 s(47.27%)p1.12(52.73%) 0.000064000 - 2.061490177
200 RY*(5)H8 s(3.88%)p24.78(96.12%) 0.000025767 - 2.626461542
201 RY*(1)H9 s(97.83%)p0.02(2.17%) 0.001076522 - 0.820886092
202 RY*(2)H9 s(7.90%)p11.66(92.10%) 0.000121513 - 1.992317883
203 RY*(3)H9 s(2.21%)p44.31(97.79%) 0.000125307 - 2.021637754
204 RY*(4)H9 s(89.25%)p0.12(10.75%) 0.000083720 - 1.982368871
205 RY*(5)H9 s(2.85%)p34.09(97.15%) 0.000031172 - 2.588505000
206 RY*(1)H10 s(96.21%)p0.04(3.79%) 0.000602376 - 0.769878772
207 RY*(2)H10 s(45.82%)p1.18(54.18%) 0.000141923 - 1.984900063
208 RY*(3)H10 s(7.91%)p11.65(92.09%) 0.000124344 - 2.029147160
209 RY*(4)H10 s(46.25%)p1.16(53.75%) 0.000058979 - 2.075406321
210 RY*(5)H10 s(3.84%)p25.06(96.16%) 0.000033829 - 2.607837415
211 RY*(1)H11 s(97.70%)p0.02(2.30%) 0.001257825 - 0.816751189
212 RY*(2)H11 s(13.54%)p6.38(86.46%) 0.000121277 - 1.917586667
213 RY*(3)H11 s(5.97%)p15.76(94.03%) 0.000119033 - 1.981961622
214 RY*(4)H11 s(57.43%)p0.74(42.57%) 0.000065179 - 2.324120359
215 RY*(5)H11 s(25.38%)p2.94(74.62%) 0.000037283 - 2.120794261
216 RY*(1)H12 s(94.44%)p0.06(5.56%) 0.000619997 - 0.818376210
217 RY*(2)H12 s(46.88%)p1.13(53.12%) 0.000154839 - 1.948284672
218 RY*(3)H12 s(1.45%)p68.18(98.55%) 0.000107586 - 2.048508725
219 RY*(4)H12 s(51.66%)p0.94(48.34%) 0.000063575 - 2.002875329
220 RY*(5)H12 s(5.60%)p16.86(94.40%) 0.000039053 - 2.534252331
221 RY*(1)H13 s(90.38%)p0.11(9.62%) 0.000383187 - 0.944784005
222 RY*(2)H13 s(84.36%)p0.19(15.64%) 0.000262807 - 2.128749995
223 RY*(3)H13 s(5.49%)p17.20(94.51%) 0.000122598 - 1.742447168
224 RY*(4)H13 s(4.94%)p19.24(95.06%) 0.000069004 - 2.160696517
225 RY*(5)H13 s(14.87%)p5.73(85.13%) 0.000048486 - 2.305220607
226 RY*(1)Br14 s(16.27%)p2.19(35.62%)d2.96(48.11%) 0.001692239 - 0.558195165
227 RY*(2)Br14 s(6.41%)p8.16(52.27%)d6.45(41.32%) 0.001250903 - 0.420252990
228 RY*(3)Br14 s(1.39%)p38.13(52.89%)d32.97(45.73%) 0.001024010 - 0.590195799
229 RY*(4)Br14 s(46.14%)p0.43(19.72%)d0.74(34.14%) 0.000480919 - 0.390090847
230 RY*(5)Br14 s(13.41%)p1.75(23.42%)d4.71(63.17%) 0.000385509 - 0.351846032
231 RY*(6)Br14 s(3.91%)p1.02(4.00%)d23.54(92.09%) 0.000278425 - 0.481713208
232 RY*(7)Br14 s(0.46%)p99.99(93.26%)d13.58(6.28%) 0.000116655 - 0.217753744
233 RY*(8)Br14 s(7.53%)p7.32(55.11%)d4.96(37.37%) 0.000077030 - 0.561370507
234 RY*(9)Br14 s(7.06%)p8.76(61.86%)d4.40(31.08%) 0.000034498 - 0.717066010
235 RY*(10)Br14 s(5.75%)p10.85(62.41%)d5.54(31.84%) 0.000022905 - 0.472487880
236 RY*(11)Br14 s(2.34%)p18.81(43.99%)d22.96(53.67%) 0.000020202 - 0.823255291
237 RY*(12)Br14 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 973.240371046
238 RY*(13)Br14 s(1.11%)p79.44(88.25%)d9.57(10.64%) 0.000003082 - 1.985765823
239 RY*(14)Br14 s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.000000067 - 11.969632856
240 RY*(15)Br14 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 284.679672808
241 RY*(16)Br14 s(65.83%)p0.29(19.10%)d0.23(15.07%) 0.000003231 - 1.139463153
242 RY*(17)Br14 s(98.44%)p0.01(0.75%)d0.01(0.81%) 0.000001095 - 14.554435972
243 RY*(18)Br14 s(0.14%)p99.99(95.60%)d30.77(4.26%) 0.000004223 - 1.961604869
244 RY*(19)Br14 s(0.01%)p1.00(99.91%)d0.00(0.08%) 0.000000220 - 11.949500846
245 RY*(20)Br14 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000003 - 284.671149314
246 RY*(21)Br14 s(16.64%)p3.76(62.54%)d1.25(20.82%) 0.000003448 - 0.613292503
247 RY*(22)Br14 s(0.11%)p99.99(12.59%)d99.99(87.30%) 0.000001784 - 1.602230548
248 RY*(23)Br14 s(0.01%)p15.72(0.20%)d99.99(99.79%) 0.000000239 - 5.872600552
249 RY*(24)Br14 s(0.23%)p99.99(93.60%)d27.04(6.17%) 0.000006249 - 2.296613387
250 RY*(25)Br14 s(5.49%)p0.23(1.25%)d16.99(93.26%) 0.000001833 - 1.744735789
251 RY*(26)Br14 s(0.17%)p3.20(0.53%)d99.99(99.30%) 0.000000411 - 5.916586846
252 RY*(27)Br14 s(0.04%)p99.99(99.93%)d0.82(0.03%) 0.000000355 - 12.020454731
253 RY*(28)Br14 s(0.11%)p31.13(3.41%)d99.99(96.48%) 0.000000510 - 1.716432152
254 RY*(29)Br14 s(0.04%)p3.89(0.18%)d99.99(99.78%) 0.000000307 - 5.898546892
255 RY*(30)Br14 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000003 - 284.685286466
256 RY*(31)Br14 s(0.65%)p15.81(10.25%)d99.99(89.11%) 0.000001527 - 1.610899919
257 RY*(32)Br14 s(0.00%)p1.00(0.08%)d99.99(99.92%) 0.000000237 - 5.936290876
258 RY*(33)Br14 s(99.85%)p0.00(0.11%)d0.00(0.04%) 0.000000052 - 86.571170171
259 RY*(34)Br14 s(0.37%)p20.16(7.42%)d99.99(92.22%) 0.000000547 - 1.638421589
260 RY*(35)Br14 s(0.02%)p9.74(0.19%)d99.99(99.79%) 0.000000167 - 5.905061245
261 RY*(1)H15 s(86.46%)p0.16(13.54%) 0.000393660 - 1.002515861
262 RY*(2)H15 s(87.65%)p0.14(12.35%) 0.000245142 - 2.133413965
263 RY*(3)H15 s(2.45%)p39.87(97.55%) 0.000111174 - 1.833702659
264 RY*(4)H15 s(3.85%)p24.94(96.15%) 0.000065810 - 2.149520036
265 RY*(5)H15 s(19.64%)p4.09(80.36%) 0.000043178 - 2.130844729
266 RY*(1)H16 s(95.69%)p0.05(4.31%) 0.000868813 - 0.785040973
267 RY*(2)H16 s(31.21%)p2.20(68.79%) 0.000129981 - 1.908609536
268 RY*(3)H16 s(1.79%)p54.89(98.21%) 0.000121140 - 2.021323409
269 RY*(4)H16 s(67.86%)p0.47(32.14%) 0.000070028 - 1.915446944
270 RY*(5)H16 s(3.48%)p27.76(96.52%) 0.000036775 - 2.584189765
271 RY*(1)H17 s(95.43%)p0.05(4.57%) 0.000721057 - 0.803858973
272 RY*(2)H17 s(41.64%)p1.40(58.36%) 0.000138599 - 1.958346985
273 RY*(3)H17 s(4.18%)p22.93(95.82%) 0.000097719 - 1.999345880
274 RY*(4)H17 s(48.22%)p1.07(51.78%) 0.000058619 - 2.132467600
275 RY*(5)H17 s(10.56%)p8.47(89.44%) 0.000030502 - 2.317434430

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1636, 1637 1.985345072 - -0.862557165
2 BD(1)C1-C6 1638, 1639 1.981123917 - -0.772195504
3 BD(1)C1-H16 1640, 1641 1.952736432 - -0.672255565
4 BD(1)C1-H17 1642, 1643 1.946606822 - -0.667217119
5 BD(1)C2-C3 1644, 1645 1.985683316 - -0.933894574
6 BD(1)C2-Br14 1646, 1647 1.909988481 - -0.630710306
7 BD(1)C2-H15 1648, 1649 1.977622467 - -0.749700703
8 BD(1)C3-C4 1650, 1651 1.984510167 - -0.867602719
9 BD(1)C3-H13 1652, 1653 1.976720658 - -0.749871721
10 BD(1)C3-Br14 1654, 1655 1.909161386 - -0.637518409
11 BD(1)C4-C5 1656, 1657 1.981819893 - -0.777969473
12 BD(1)C4-H11 1658, 1659 1.920898834 - -0.665564164
13 BD(1)C4-H12 1660, 1661 1.963967863 - -0.673870489
14 BD(1)C5-C6 1662, 1663 1.984138770 - -0.762702307
15 BD(1)C5-H9 1664, 1665 1.976637874 - -0.649383652
16 BD(1)C5-H10 1666, 1667 1.975453537 - -0.644304911
17 BD(1)C6-H7 1668, 1669 1.978500753 - -0.645527624
18 BD(1)C6-H8 1670, 1671 1.977258782 - -0.644693105
19 CR(1)C1 1672 1.999179007 - -10.216900040
20 CR(1)C2 1673 1.999105853 - -10.319399155
21 CR(1)C3 1674 1.999102758 - -10.316511567
22 CR(1)C4 1675 1.999167323 - -10.215980531
23 CR(1)C5 1676 1.999278589 - -10.191477788
24 CR(1)C6 1677 1.999282422 - -10.192575269
25 CR(1)Br14 1678 1.999999998 - -481.725508805
26 CR(2)Br14 1679 1.999999899 - -61.010738245
27 CR(3)Br14 1680 1.999854932 - -11.599885681
28 CR(4)Br14 1681 1.999999835 - -56.327756683
29 CR(5)Br14 1682 1.999944348 - -6.922656356
30 CR(6)Br14 1683 1.999999896 - -56.326108447
31 CR(7)Br14 1684 1.999985702 - -6.918226503
32 CR(8)Br14 1685 1.999999887 - -56.326608195
33 CR(9)Br14 1686 1.999954056 - -6.919492174
34 CR(10)Br14 1687 1.999876203 - -2.849848326
35 CR(11)Br14 1688 1.999876432 - -2.851245905
36 CR(12)Br14 1689 1.999916969 - -2.846895914
37 CR(13)Br14 1690 1.999946636 - -2.849915332
38 CR(14)Br14 1691 1.999963734 - -2.848867065
39 LP(1)Br14 1692 1.997340346 - -1.172009569
40 LP(2)Br14 1693 1.982159944 - -0.515182108
41 RY*(1)C1 1694 0.005930257 - 0.631153164
42 RY*(2)C1 1695 0.002413521 - 0.769785467
43 RY*(3)C1 1696 0.001083232 - 1.088325556
44 RY*(4)C1 1697 0.000884379 - 0.869708718
45 RY*(5)C1 1698 0.000551411 - 1.206153807
46 RY*(6)C1 1699 0.000313990 - 1.309387421
47 RY*(7)C1 1700 0.000190960 - 1.233356767
48 RY*(8)C1 1701 0.000133103 - 1.223527453
49 RY*(9)C1 1702 0.000096431 - 1.571352249
50 RY*(10)C1 1703 0.000065978 - 1.901905469
51 RY*(11)C1 1704 0.000029722 - 1.495466457
52 RY*(12)C1 1705 0.000029614 - 2.243002438
53 RY*(13)C1 1706 0.000011649 - 1.472584302
54 RY*(14)C1 1707 0.000004956 - 1.926785676
55 RY*(15)C1 1708 0.000002654 - 1.791417015
56 RY*(16)C1 1709 0.000006817 - 2.726404840
57 RY*(17)C1 1710 0.000010357 - 1.506024659
58 RY*(18)C1 1711 0.000003910 - 3.153524030
59 RY*(19)C1 1712 0.000001569 - 1.688899941
60 RY*(20)C1 1713 0.000004438 - 2.592328696
61 RY*(21)C1 1714 0.000000142 - 22.714665381
62 RY*(22)C1 1715 0.000001349 - 2.955815554
63 RY*(1)C2 1716 0.005907942 - 0.514049008
64 RY*(2)C2 1717 0.004141431 - 0.609475752
65 RY*(3)C2 1718 0.002558349 - 0.523323448
66 RY*(4)C2 1719 0.001688149 - 0.915204507
67 RY*(5)C2 1720 0.001362233 - 0.851210822
68 RY*(6)C2 1721 0.000725711 - 1.011476238
69 RY*(7)C2 1722 0.000376872 - 0.866413186
70 RY*(8)C2 1723 0.000329150 - 1.181979200
71 RY*(9)C2 1724 0.000229391 - 1.386223333
72 RY*(10)C2 1725 0.000084936 - 1.243760891
73 RY*(11)C2 1726 0.000070026 - 1.693718758
74 RY*(12)C2 1727 0.000054794 - 2.566021970
75 RY*(13)C2 1728 0.000040169 - 2.488611942
76 RY*(14)C2 1729 0.000012690 - 2.536237557
77 RY*(15)C2 1730 0.000009285 - 2.246603176
78 RY*(16)C2 1731 0.000008225 - 2.907894858
79 RY*(17)C2 1732 0.000009457 - 2.582710830
80 RY*(18)C2 1733 0.000007027 - 2.970523920
81 RY*(19)C2 1734 0.000000517 - 22.199393288
82 RY*(20)C2 1735 0.000005157 - 2.549224687
83 RY*(21)C2 1736 0.000008887 - 0.576024953
84 RY*(22)C2 1737 0.000009176 - 2.642863472
85 RY*(1)C3 1738 0.005631585 - 0.557618903
86 RY*(2)C3 1739 0.004278390 - 0.642397371
87 RY*(3)C3 1740 0.002863932 - 0.452842489
88 RY*(4)C3 1741 0.001713640 - 0.978719468
89 RY*(5)C3 1742 0.001362539 - 0.861773963
90 RY*(6)C3 1743 0.000823571 - 0.951226262
91 RY*(7)C3 1744 0.000436543 - 0.938733782
92 RY*(8)C3 1745 0.000287038 - 1.279619471
93 RY*(9)C3 1746 0.000207460 - 1.411138390
94 RY*(10)C3 1747 0.000124086 - 1.239722409
95 RY*(11)C3 1748 0.000064813 - 1.384088042
96 RY*(12)C3 1749 0.000051300 - 2.787620391
97 RY*(13)C3 1750 0.000030528 - 1.401767732
98 RY*(14)C3 1751 0.000027043 - 2.228338855
99 RY*(15)C3 1752 0.000000488 - 22.288385233
100 RY*(16)C3 1753 0.000003911 - 3.050269520
101 RY*(17)C3 1754 0.000004286 - 2.343407014
102 RY*(18)C3 1755 0.000004135 - 2.485979208
103 RY*(19)C3 1756 0.000006830 - 2.413343686
104 RY*(20)C3 1757 0.000007396 - 1.928931374
105 RY*(21)C3 1758 0.000003491 - 2.597273199
106 RY*(22)C3 1759 0.000003117 - 2.970898463
107 RY*(1)C4 1760 0.005066139 - 0.724552355
108 RY*(2)C4 1761 0.003186149 - 0.626331238
109 RY*(3)C4 1762 0.001252206 - 1.035083770
110 RY*(4)C4 1763 0.000854485 - 1.223927167
111 RY*(5)C4 1764 0.000689655 - 0.886844218
112 RY*(6)C4 1765 0.000241483 - 1.473286440
113 RY*(7)C4 1766 0.000205439 - 1.318813562
114 RY*(8)C4 1767 0.000135270 - 1.484412169
115 RY*(9)C4 1768 0.000074856 - 1.829137415
116 RY*(10)C4 1769 0.000070113 - 1.931284217
117 RY*(11)C4 1770 0.000027959 - 1.787147968
118 RY*(12)C4 1771 0.000032115 - 1.101077890
119 RY*(13)C4 1772 0.000034880 - 1.942823533
120 RY*(14)C4 1773 0.000005733 - 2.676890636
121 RY*(15)C4 1774 0.000000220 - 22.603343713
122 RY*(16)C4 1775 0.000008489 - 3.039205428
123 RY*(17)C4 1776 0.000002937 - 0.990894995
124 RY*(18)C4 1777 0.000003625 - 2.627740450
125 RY*(19)C4 1778 0.000003661 - 1.620542269
126 RY*(20)C4 1779 0.000001566 - 2.830786549
127 RY*(21)C4 1780 0.000001891 - 2.144588909
128 RY*(22)C4 1781 0.000002254 - 2.241805142
129 RY*(1)C5 1782 0.004546883 - 0.649530691
130 RY*(2)C5 1783 0.001719528 - 1.183028765
131 RY*(3)C5 1784 0.000890900 - 1.063759715
132 RY*(4)C5 1785 0.000655674 - 0.713311880
133 RY*(5)C5 1786 0.000488353 - 1.319091647
134 RY*(6)C5 1787 0.000258225 - 1.081163553
135 RY*(7)C5 1788 0.000206129 - 2.610612948
136 RY*(8)C5 1789 0.000089476 - 1.127394348
137 RY*(9)C5 1790 0.000096402 - 1.368795074
138 RY*(10)C5 1791 0.000053308 - 2.126114707
139 RY*(11)C5 1792 0.000035297 - 1.537764736
140 RY*(12)C5 1793 0.000028380 - 1.839012343
141 RY*(13)C5 1794 0.000005862 - 1.486350250
142 RY*(14)C5 1795 0.000005030 - 2.597128908
143 RY*(15)C5 1796 0.000000073 - 22.841944722
144 RY*(16)C5 1797 0.000004533 - 2.730179816
145 RY*(17)C5 1798 0.000002020 - 1.850251486
146 RY*(18)C5 1799 0.000002822 - 2.483231733
147 RY*(19)C5 1800 0.000008486 - 2.075785126
148 RY*(20)C5 1801 0.000002795 - 0.782915566
149 RY*(21)C5 1802 0.000005687 - 2.383848227
150 RY*(22)C5 1803 0.000005361 - 2.811055976
151 RY*(1)C6 1804 0.004611746 - 0.688428283
152 RY*(2)C6 1805 0.001762639 - 1.138974249
153 RY*(3)C6 1806 0.000852211 - 1.086509038
154 RY*(4)C6 1807 0.000638111 - 0.692521922
155 RY*(5)C6 1808 0.000520997 - 1.157439874
156 RY*(6)C6 1809 0.000256843 - 1.996326163
157 RY*(7)C6 1810 0.000163319 - 1.478533412
158 RY*(8)C6 1811 0.000118121 - 1.465717837
159 RY*(9)C6 1812 0.000059363 - 1.904643567
160 RY*(10)C6 1813 0.000063185 - 2.073517913
161 RY*(11)C6 1814 0.000047822 - 1.486404878
162 RY*(12)C6 1815 0.000015475 - 1.392208428
163 RY*(13)C6 1816 0.000008097 - 1.027335992
164 RY*(14)C6 1817 0.000011188 - 2.263891081
165 RY*(15)C6 1818 0.000002467 - 1.449222216
166 RY*(16)C6 1819 0.000003058 - 2.474968927
167 RY*(17)C6 1820 0.000002785 - 1.820393197
168 RY*(18)C6 1821 0.000000131 - 22.837236621
169 RY*(19)C6 1822 0.000008640 - 1.702474175
170 RY*(20)C6 1823 0.000007748 - 2.665747816
171 RY*(21)C6 1824 0.000001630 - 2.614763534
172 RY*(22)C6 1825 0.000002684 - 3.323498710
173 RY*(1)H7 1826 0.001008335 - 0.791485552
174 RY*(2)H7 1827 0.000123716 - 2.005164647
175 RY*(3)H7 1828 0.000116464 - 1.960627361
176 RY*(4)H7 1829 0.000075576 - 2.005847529
177 RY*(5)H7 1830 0.000029352 - 2.637450042
178 RY*(1)H8 1831 0.000540736 - 0.746962463
179 RY*(2)H8 1832 0.000152217 - 1.950671293
180 RY*(3)H8 1833 0.000125333 - 2.061136796
181 RY*(4)H8 1834 0.000064000 - 2.061490177
182 RY*(5)H8 1835 0.000025767 - 2.626461542
183 RY*(1)H9 1836 0.001076522 - 0.820886092
184 RY*(2)H9 1837 0.000121513 - 1.992317883
185 RY*(3)H9 1838 0.000125307 - 2.021637754
186 RY*(4)H9 1839 0.000083720 - 1.982368871
187 RY*(5)H9 1840 0.000031172 - 2.588505000
188 RY*(1)H10 1841 0.000602376 - 0.769878772
189 RY*(2)H10 1842 0.000141923 - 1.984900063
190 RY*(3)H10 1843 0.000124344 - 2.029147160
191 RY*(4)H10 1844 0.000058979 - 2.075406321
192 RY*(5)H10 1845 0.000033829 - 2.607837415
193 RY*(1)H11 1846 0.001257825 - 0.816751189
194 RY*(2)H11 1847 0.000121277 - 1.917586667
195 RY*(3)H11 1848 0.000119033 - 1.981961622
196 RY*(4)H11 1849 0.000065179 - 2.324120359
197 RY*(5)H11 1850 0.000037283 - 2.120794261
198 RY*(1)H12 1851 0.000619997 - 0.818376210
199 RY*(2)H12 1852 0.000154839 - 1.948284672
200 RY*(3)H12 1853 0.000107586 - 2.048508725
201 RY*(4)H12 1854 0.000063575 - 2.002875329
202 RY*(5)H12 1855 0.000039053 - 2.534252331
203 RY*(1)H13 1856 0.000383187 - 0.944784005
204 RY*(2)H13 1857 0.000262807 - 2.128749995
205 RY*(3)H13 1858 0.000122598 - 1.742447168
206 RY*(4)H13 1859 0.000069004 - 2.160696517
207 RY*(5)H13 1860 0.000048486 - 2.305220607
208 RY*(1)Br14 1861 0.001692239 - 0.558195165
209 RY*(2)Br14 1862 0.001250903 - 0.420252990
210 RY*(3)Br14 1863 0.001024010 - 0.590195799
211 RY*(4)Br14 1864 0.000480919 - 0.390090847
212 RY*(5)Br14 1865 0.000385509 - 0.351846032
213 RY*(6)Br14 1866 0.000278425 - 0.481713208
214 RY*(7)Br14 1867 0.000116655 - 0.217753744
215 RY*(8)Br14 1868 0.000077030 - 0.561370507
216 RY*(9)Br14 1869 0.000034498 - 0.717066010
217 RY*(10)Br14 1870 0.000022905 - 0.472487880
218 RY*(11)Br14 1871 0.000020202 - 0.823255291
219 RY*(12)Br14 1872 0.000000000 - 973.240371046
220 RY*(13)Br14 1873 0.000003082 - 1.985765823
221 RY*(14)Br14 1874 0.000000067 - 11.969632856
222 RY*(15)Br14 1875 0.000000000 - 284.679672808
223 RY*(16)Br14 1876 0.000003231 - 1.139463153
224 RY*(17)Br14 1877 0.000001095 - 14.554435972
225 RY*(18)Br14 1878 0.000004223 - 1.961604869
226 RY*(19)Br14 1879 0.000000220 - 11.949500846
227 RY*(20)Br14 1880 0.000000003 - 284.671149314
228 RY*(21)Br14 1881 0.000003448 - 0.613292503
229 RY*(22)Br14 1882 0.000001784 - 1.602230548
230 RY*(23)Br14 1883 0.000000239 - 5.872600552
231 RY*(24)Br14 1884 0.000006249 - 2.296613387
232 RY*(25)Br14 1885 0.000001833 - 1.744735789
233 RY*(26)Br14 1886 0.000000411 - 5.916586846
234 RY*(27)Br14 1887 0.000000355 - 12.020454731
235 RY*(28)Br14 1888 0.000000510 - 1.716432152
236 RY*(29)Br14 1889 0.000000307 - 5.898546892
237 RY*(30)Br14 1890 0.000000003 - 284.685286466
238 RY*(31)Br14 1891 0.000001527 - 1.610899919
239 RY*(32)Br14 1892 0.000000237 - 5.936290876
240 RY*(33)Br14 1893 0.000000052 - 86.571170171
241 RY*(34)Br14 1894 0.000000547 - 1.638421589
242 RY*(35)Br14 1895 0.000000167 - 5.905061245
243 RY*(1)H15 1896 0.000393660 - 1.002515861
244 RY*(2)H15 1897 0.000245142 - 2.133413965
245 RY*(3)H15 1898 0.000111174 - 1.833702659
246 RY*(4)H15 1899 0.000065810 - 2.149520036
247 RY*(5)H15 1900 0.000043178 - 2.130844729
248 RY*(1)H16 1901 0.000868813 - 0.785040973
249 RY*(2)H16 1902 0.000129981 - 1.908609536
250 RY*(3)H16 1903 0.000121140 - 2.021323409
251 RY*(4)H16 1904 0.000070028 - 1.915446944
252 RY*(5)H16 1905 0.000036775 - 2.584189765
253 RY*(1)H17 1906 0.000721057 - 0.803858973
254 RY*(2)H17 1907 0.000138599 - 1.958346985
255 RY*(3)H17 1908 0.000097719 - 1.999345880
256 RY*(4)H17 1909 0.000058619 - 2.132467600
257 RY*(5)H17 1910 0.000030502 - 2.317434430
258 BD*(1)C1-C2 0.019309387 - 0.207577730
259 BD*(1)C1-C6 0.013288424 - 0.205499298
260 BD*(1)C1-H16 0.013105838 - 0.222270625
261 BD*(1)C1-H17 0.011443981 - 0.218978549
262 BD*(1)C2-C3 0.018358838 - 0.217618008
263 BD*(1)C2-Br14 0.157191305 - -0.252837481
264 BD*(1)C2-H15 0.016831502 - 0.230555109
265 BD*(1)C3-C4 0.020519467 - 0.217400802
266 BD*(1)C3-H13 0.017954996 - 0.229454685
267 BD*(1)C3-Br14 0.171575476 - -0.249866832
268 BD*(1)C4-C5 0.013731831 - 0.212373115
269 BD*(1)C4-H11 0.016908603 - 0.198522558
270 BD*(1)C4-H12 0.012220217 - 0.229821225
271 BD*(1)C5-C6 0.011402832 - 0.226291710
272 BD*(1)C5-H9 0.015530957 - 0.244877800
273 BD*(1)C5-H10 0.010720003 - 0.260733318
274 BD*(1)C6-H7 0.013973722 - 0.245765361
275 BD*(1)C6-H8 0.009628081 - 0.263055786

Quote

...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519