WebMO Job Summary

261954: C6H5Br bromobenzene, 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 C6H5Br
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -2805.85649299 Hartree
Dipole Moment 1.8705 Debye
Server class (262899)
CPU time 156 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.7139368 0.19059641587
b 0.9838334 0.03281714979
c 0.8393184 0.02799664827

Partial Charges

Atom Symbol Charge
1 C -0.028133  
2 C -0.128064  
3 C -0.028133  
4 C -0.449306  
5 C 0.651977  
6 C -0.449306  
7 H 0.113250  
8 Br -0.064980  
9 H 0.113250  
10 H 0.090520  
11 H 0.088404  
12 H 0.090520  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -482.81982
2 A1 2 - -62.47406
3 A1 2 - -56.29389
4 B1 2 - -56.29
5 B2 2 - -56.28991
6 A1 2 - -10.23823
7 B2 2 - -10.19302
8 A1 2 - -10.193
9 A1 2 - -10.19159
10 B2 2 - -10.19154
11 A1 2 - -10.18823
12 A1 2 - -8.69258
13 A1 2 - -6.52361
14 B1 2 - -6.51115
15 B2 2 - -6.51089
16 A1 2 - -2.63398
17 B1 2 - -2.63033
18 B2 2 - -2.6302
19 A1 2 - -2.62023
20 A2 2 - -2.62021
21 A1 2 - -0.88585
22 A1 2 - -0.81231
23 B2 2 - -0.76914
24 A1 2 - -0.73605
25 B2 2 - -0.62858
26 A1 2 - -0.60985
27 A1 2 - -0.53461
28 B2 2 - -0.4777
29 A1 2 - -0.47164
30 B2 2 - -0.444
31 A1 2 - -0.42874
32 B1 2 - -0.39864
33 B2 2 - -0.37015
34 A1 2 - -0.36262
35 B1 2 - -0.32207
36 B2 2 - -0.29544
37 A2 2 - -0.27499
38 B1 2 - -0.25387
39 A2 0 - -0.03183
40 B1 0 - -0.03098
41 A1 0 - -0.01984
42 A1 0 - 0.00108
43 B2 0 - 0.01817
44 A1 0 - 0.0191
45 A1 0 - 0.04444
46 B2 0 - 0.04529
47 B1 0 - 0.04563
48 A1 0 - 0.05273
49 B1 0 - 0.07216
50 B2 0 - 0.07222
51 A1 0 - 0.07905
52 A2 0 - 0.08303
53 A1 0 - 0.09969
54 B1 0 - 0.11156
55 B1 0 - 0.11773
56 B2 0 - 0.1205
57 A2 0 - 0.12993
58 A1 0 - 0.13089
59 B2 0 - 0.13874
60 A1 0 - 0.15217
61 B1 0 - 0.15467
62 B2 0 - 0.16211
63 A1 0 - 0.17443
64 A1 0 - 0.18268
65 B1 0 - 0.18785
66 A1 0 - 0.19142
67 B2 0 - 0.19283
68 A1 0 - 0.20166
69 B2 0 - 0.21163
70 A1 0 - 0.22318
71 B2 0 - 0.22953
72 A1 0 - 0.23832
73 B2 0 - 0.23953
74 B2 0 - 0.24973
75 A1 0 - 0.26957
76 B2 0 - 0.28753
77 A1 0 - 0.29809
78 B2 0 - 0.30881
79 A1 0 - 0.31241
80 A2 0 - 0.331
81 B1 0 - 0.34902
82 A1 0 - 0.3807
83 A1 0 - 0.38716
84 B2 0 - 0.39742
85 B1 0 - 0.41117
86 A1 0 - 0.44364
87 B2 0 - 0.47294
88 A1 0 - 0.49486
89 B1 0 - 0.50051
90 B2 0 - 0.50228
91 B2 0 - 0.50697
92 A1 0 - 0.50739
93 A2 0 - 0.52423
94 B1 0 - 0.52947
95 A1 0 - 0.54683
96 B1 0 - 0.5684
97 A1 0 - 0.56907
98 B2 0 - 0.57093
99 A2 0 - 0.59668
100 A1 0 - 0.61757
101 B2 0 - 0.62577
102 A1 0 - 0.63236
103 B1 0 - 0.63506
104 A2 0 - 0.63869
105 B2 0 - 0.64247
106 B1 0 - 0.68611
107 A1 0 - 0.687
108 A1 0 - 0.69744
109 A2 0 - 0.75045
110 B2 0 - 0.75465
111 A1 0 - 0.75911
112 B2 0 - 0.76358
113 B1 0 - 0.79415
114 A1 0 - 0.79541
115 B2 0 - 0.7955
116 A1 0 - 0.81236
117 B2 0 - 0.81855
118 A1 0 - 0.82348
119 A2 0 - 0.83152
120 A1 0 - 0.87353
121 B2 0 - 0.89678
122 B1 0 - 0.90016
123 A1 0 - 0.95054
124 B2 0 - 1.00295
125 A1 0 - 1.04103
126 B2 0 - 1.10761
127 A2 0 - 1.11206
128 B1 0 - 1.11877
129 A1 0 - 1.19199
130 A1 0 - 1.21342
131 A2 0 - 1.22048
132 B1 0 - 1.22435
133 B1 0 - 1.2713
134 B2 0 - 1.28575
135 A1 0 - 1.28919
136 A1 0 - 1.31461
137 B2 0 - 1.31813
138 B2 0 - 1.32628
139 A1 0 - 1.33024
140 A1 0 - 1.45868
141 A1 0 - 1.48782
142 B2 0 - 1.49029
143 B2 0 - 1.50356
144 B2 0 - 1.53926
145 A1 0 - 1.54521
146 A1 0 - 1.55104
147 A2 0 - 1.57481
148 B2 0 - 1.59232
149 B1 0 - 1.65489
150 A2 0 - 1.76601
151 A1 0 - 1.7992
152 A2 0 - 1.82258
153 B1 0 - 1.84165
154 B1 0 - 1.90032
155 A1 0 - 1.90576
156 B2 0 - 1.9401
157 A2 0 - 1.98379
158 B1 0 - 2.0143
159 B2 0 - 2.07898
160 A1 0 - 2.10182
161 B1 0 - 2.16174
162 A1 0 - 2.19753
163 B2 0 - 2.20771
164 A1 0 - 2.2974
165 B2 0 - 2.32708
166 A1 0 - 2.3404
167 B2 0 - 2.45854
168 A1 0 - 2.54243
169 B1 0 - 2.61667
170 A1 0 - 2.64396
171 B2 0 - 2.6602
172 A1 0 - 2.69717
173 B2 0 - 2.72835
174 B2 0 - 2.74599
175 A1 0 - 2.75475
176 B1 0 - 2.79453
177 A1 0 - 2.81337
178 A2 0 - 2.82528
179 B1 0 - 2.82933
180 A2 0 - 2.83628
181 B2 0 - 2.9415
182 B2 0 - 2.98387
183 A2 0 - 3.03599
184 A1 0 - 3.06263
185 B1 0 - 3.09294
186 A1 0 - 3.11144
187 B1 0 - 3.11994
188 B2 0 - 3.20401
189 A1 0 - 3.21214
190 B2 0 - 3.21491
191 A2 0 - 3.27145
192 B1 0 - 3.27754
193 A2 0 - 3.28353
194 A1 0 - 3.32354
195 B2 0 - 3.33824
196 B1 0 - 3.37078
197 A1 0 - 3.38413
198 B2 0 - 3.42568
199 A1 0 - 3.4366
200 A1 0 - 3.48488
201 B2 0 - 3.5466
202 A2 0 - 3.55575
203 B1 0 - 3.56248
204 A1 0 - 3.58419
205 A2 0 - 3.58627
206 B1 0 - 3.58668
207 B1 0 - 3.63203
208 B2 0 - 3.72832
209 A2 0 - 3.73202
210 A1 0 - 3.74608
211 B2 0 - 3.78785
212 A1 0 - 3.8099
213 B2 0 - 3.85477
214 A1 0 - 3.869
215 A1 0 - 3.90047
216 B2 0 - 3.92004
217 A1 0 - 3.93628
218 B2 0 - 3.97408
219 A1 0 - 4.03252
220 A1 0 - 4.43373
221 B2 0 - 4.50428
222 A1 0 - 4.61491
223 A1 0 - 4.75852
224 B2 0 - 4.81291
225 B2 0 - 5.26037
226 A2 0 - 6.19188
227 A1 0 - 6.23673
228 B1 0 - 6.24141
229 A1 0 - 6.39976
230 B2 0 - 6.40003
231 A1 0 - 6.97765
232 B1 0 - 7.56176
233 B2 0 - 7.67764
234 A1 0 - 7.85708
235 A1 0 - 23.58302
236 B2 0 - 23.97811
237 A1 0 - 23.98377
238 B2 0 - 24.02792
239 A1 0 - 24.04804
240 A1 0 - 24.10989
241 A1 0 - 48.10423
242 B1 0 - 289.76985
243 B2 0 - 289.88808
244 A1 0 - 290.08798102
245 A1 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 -0.18664  
2 C -0.20606  
3 C -0.18664  
4 C -0.22883  
5 C -0.10110  
6 C -0.22883  
7 H 0.22249  
8 Br 0.06362  
9 H 0.22249  
10 H 0.21019  
11 H 0.20912  
12 H 0.21019  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999143572 - -10.044999860
2 C1 Val(2S) 0.949749708 - -0.180203742
3 C1 Ryd(4S) 0.001321850 - 1.030841698
4 C1 Ryd(3S) 0.000107923 - 0.743604598
5 C1 Ryd(5S) 0.000006392 - 21.550095817
6 C1 Val(2p) 0.989589186 - -0.122598839
7 C1 Ryd(4p) 0.000921147 - 0.516152481
8 C1 Ryd(3p) 0.000340197 - 0.313252952
9 C1 Ryd(5p) 0.000016691 - 2.719495763
10 C1 Val(2p) 1.148272833 - -0.068866003
11 C1 Ryd(4p) 0.006428789 - 1.013511336
12 C1 Ryd(3p) 0.000295285 - 0.366084022
13 C1 Ryd(5p) 0.000106566 - 3.405581115
14 C1 Val(2p) 1.079758072 - -0.062790117
15 C1 Ryd(4p) 0.004986840 - 0.883401468
16 C1 Ryd(3p) 0.000405854 - 0.431393955
17 C1 Ryd(5p) 0.000188755 - 3.387431387
18 C1 Ryd(3d) 0.000300025 - 1.322076461
19 C1 Ryd(4d) 0.000067177 - 2.980563118
20 C1 Ryd(3d) 0.000252995 - 1.387049919
21 C1 Ryd(4d) 0.000117124 - 3.037074461
22 C1 Ryd(3d) 0.000796054 - 2.202623735
23 C1 Ryd(4d) 0.000755425 - 3.573584474
24 C1 Ryd(3d) 0.001186422 - 1.707414371
25 C1 Ryd(4d) 0.000229529 - 3.333669841
26 C1 Ryd(3d) 0.000903487 - 2.184119845
27 C1 Ryd(4d) 0.000394304 - 3.481775353
28 C2 Cor(1S) 1.999145887 - -10.041423017
29 C2 Val(2S) 0.950594484 - -0.178305571
30 C2 Ryd(3S) 0.001213327 - 1.086274013
31 C2 Ryd(4S) 0.000147170 - 1.324769759
32 C2 Ryd(5S) 0.000005856 - 21.058461720
33 C2 Val(2p) 0.999717597 - -0.121162336
34 C2 Ryd(4p) 0.001195979 - 0.510955691
35 C2 Ryd(3p) 0.000293108 - 0.305168346
36 C2 Ryd(5p) 0.000022132 - 2.731583544
37 C2 Val(2p) 1.062313927 - -0.062882712
38 C2 Ryd(4p) 0.004631983 - 0.793545292
39 C2 Ryd(3p) 0.000490790 - 0.516581305
40 C2 Ryd(5p) 0.000214455 - 3.317389388
41 C2 Val(2p) 1.174217888 - -0.067947550
42 C2 Ryd(4p) 0.006636808 - 1.097584461
43 C2 Ryd(3p) 0.000247061 - 0.384740742
44 C2 Ryd(5p) 0.000042700 - 3.403422666
45 C2 Ryd(3d) 0.000153766 - 1.469850346
46 C2 Ryd(4d) 0.000143333 - 2.996990480
47 C2 Ryd(3d) 0.000346988 - 1.362728346
48 C2 Ryd(4d) 0.000031888 - 2.896225654
49 C2 Ryd(3d) 0.000777854 - 2.060887806
50 C2 Ryd(4d) 0.000417760 - 3.463559348
51 C2 Ryd(3d) 0.001398039 - 2.242238980
52 C2 Ryd(4d) 0.000201954 - 3.335473421
53 C2 Ryd(3d) 0.000745172 - 1.894874755
54 C2 Ryd(4d) 0.000716018 - 3.437434998
55 C3 Cor(1S) 1.999143572 - -10.044999860
56 C3 Val(2S) 0.949749708 - -0.180203742
57 C3 Ryd(4S) 0.001321850 - 1.030841697
58 C3 Ryd(3S) 0.000107923 - 0.743604592
59 C3 Ryd(5S) 0.000006392 - 21.550095823
60 C3 Val(2p) 0.989589186 - -0.122598839
61 C3 Ryd(4p) 0.000921147 - 0.516152481
62 C3 Ryd(3p) 0.000340197 - 0.313252952
63 C3 Ryd(5p) 0.000016691 - 2.719495763
64 C3 Val(2p) 1.148272833 - -0.068866003
65 C3 Ryd(4p) 0.006428789 - 1.013511336
66 C3 Ryd(3p) 0.000295285 - 0.366084022
67 C3 Ryd(5p) 0.000106566 - 3.405581114
68 C3 Val(2p) 1.079758072 - -0.062790117
69 C3 Ryd(4p) 0.004986840 - 0.883401468
70 C3 Ryd(3p) 0.000405854 - 0.431393956
71 C3 Ryd(5p) 0.000188755 - 3.387431386
72 C3 Ryd(3d) 0.000300025 - 1.322076461
73 C3 Ryd(4d) 0.000067177 - 2.980563118
74 C3 Ryd(3d) 0.000252995 - 1.387049919
75 C3 Ryd(4d) 0.000117124 - 3.037074461
76 C3 Ryd(3d) 0.000796054 - 2.202623735
77 C3 Ryd(4d) 0.000755425 - 3.573584474
78 C3 Ryd(3d) 0.001186422 - 1.707414371
79 C3 Ryd(4d) 0.000229529 - 3.333669841
80 C3 Ryd(3d) 0.000903487 - 2.184119845
81 C3 Ryd(4d) 0.000394304 - 3.481775353
82 C4 Cor(1S) 1.998933195 - -10.040248370
83 C4 Val(2S) 0.945496684 - -0.173879421
84 C4 Ryd(4S) 0.001671112 - 1.041389911
85 C4 Ryd(3S) 0.000208369 - 0.777330781
86 C4 Ryd(5S) 0.000007019 - 21.850262415
87 C4 Val(2p) 0.996963370 - -0.123778610
88 C4 Ryd(4p) 0.001218591 - 0.490587039
89 C4 Ryd(3p) 0.000397254 - 0.297850329
90 C4 Ryd(5p) 0.000014428 - 2.775640079
91 C4 Val(2p) 1.163888673 - -0.088906690
92 C4 Ryd(4p) 0.005597629 - 0.952721393
93 C4 Ryd(3p) 0.000246739 - 0.421472084
94 C4 Ryd(5p) 0.000073239 - 3.379592105
95 C4 Val(2p) 1.101516972 - -0.076407020
96 C4 Ryd(4p) 0.006579499 - 0.886677480
97 C4 Ryd(3p) 0.000306975 - 0.478112857
98 C4 Ryd(5p) 0.000204622 - 3.417275005
99 C4 Ryd(3d) 0.000404653 - 1.491821984
100 C4 Ryd(4d) 0.000074182 - 2.813491397
101 C4 Ryd(3d) 0.000262156 - 1.539622042
102 C4 Ryd(4d) 0.000109881 - 2.843342612
103 C4 Ryd(3d) 0.000896976 - 2.144441271
104 C4 Ryd(4d) 0.000737076 - 3.412740227
105 C4 Ryd(3d) 0.001387521 - 1.834054049
106 C4 Ryd(4d) 0.000138703 - 3.171644520
107 C4 Ryd(3d) 0.001394767 - 2.239179544
108 C4 Ryd(4d) 0.000096202 - 3.377270643
109 C5 Cor(1S) 1.998578568 - -10.105943756
110 C5 Val(2S) 0.953050282 - -0.233651626
111 C5 Ryd(4S) 0.001592700 - 1.043345419
112 C5 Ryd(3S) 0.000309984 - 0.536803910
113 C5 Ryd(5S) 0.000008467 - 22.732958041
114 C5 Val(2p) 1.069549025 - -0.151025678
115 C5 Ryd(4p) 0.001105510 - 0.536400180
116 C5 Ryd(3p) 0.000345579 - 0.393991904
117 C5 Ryd(5p) 0.000025484 - 2.683316554
118 C5 Val(2p) 1.084195263 - -0.085501775
119 C5 Ryd(4p) 0.006274734 - 0.714655930
120 C5 Ryd(3p) 0.000260776 - 0.513479035
121 C5 Ryd(5p) 0.000119892 - 3.491249111
122 C5 Val(2p) 0.967921626 - -0.175851009
123 C5 Ryd(4p) 0.007126698 - 0.910093693
124 C5 Ryd(3p) 0.000184323 - 0.826107918
125 C5 Ryd(5p) 0.000176012 - 3.286546274
126 C5 Ryd(3d) 0.000195389 - 1.109275734
127 C5 Ryd(4d) 0.000230336 - 3.334201658
128 C5 Ryd(3d) 0.001496856 - 0.946735800
129 C5 Ryd(4d) 0.000180695 - 3.319500480
130 C5 Ryd(3d) 0.001285366 - 1.671691184
131 C5 Ryd(4d) 0.000470957 - 3.714285642
132 C5 Ryd(3d) 0.001290091 - 1.936281127
133 C5 Ryd(4d) 0.000350579 - 3.522656638
134 C5 Ryd(3d) 0.004390475 - 1.332586964
135 C5 Ryd(4d) 0.000379807 - 3.678265623
136 C6 Cor(1S) 1.998933195 - -10.040248370
137 C6 Val(2S) 0.945496684 - -0.173879421
138 C6 Ryd(4S) 0.001671112 - 1.041389918
139 C6 Ryd(3S) 0.000208369 - 0.777330854
140 C6 Ryd(5S) 0.000007019 - 21.850262336
141 C6 Val(2p) 0.996963370 - -0.123778610
142 C6 Ryd(4p) 0.001218591 - 0.490587039
143 C6 Ryd(3p) 0.000397254 - 0.297850329
144 C6 Ryd(5p) 0.000014428 - 2.775640079
145 C6 Val(2p) 1.163888673 - -0.088906690
146 C6 Ryd(4p) 0.005597629 - 0.952721393
147 C6 Ryd(3p) 0.000246739 - 0.421472084
148 C6 Ryd(5p) 0.000073239 - 3.379592105
149 C6 Val(2p) 1.101516972 - -0.076407020
150 C6 Ryd(4p) 0.006579499 - 0.886677481
151 C6 Ryd(3p) 0.000306975 - 0.478112857
152 C6 Ryd(5p) 0.000204622 - 3.417275005
153 C6 Ryd(3d) 0.000404653 - 1.491821984
154 C6 Ryd(4d) 0.000074182 - 2.813491397
155 C6 Ryd(3d) 0.000262156 - 1.539622042
156 C6 Ryd(4d) 0.000109881 - 2.843342612
157 C6 Ryd(3d) 0.000896976 - 2.144441271
158 C6 Ryd(4d) 0.000737076 - 3.412740227
159 C6 Ryd(3d) 0.001387521 - 1.834054049
160 C6 Ryd(4d) 0.000138703 - 3.171644520
161 C6 Ryd(3d) 0.001394767 - 2.239179544
162 C6 Ryd(4d) 0.000096202 - 3.377270643
163 H7 Val(1S) 0.775848850 - 0.039346472
164 H7 Ryd(2S) 0.000811105 - 1.054182020
165 H7 Ryd(3S) 0.000172331 - 1.938633664
166 H7 Ryd(2p) 0.000221253 - 1.901433798
167 H7 Ryd(2p) 0.000314573 - 2.814844692
168 H7 Ryd(2p) 0.000139402 - 2.612925312
169 Br8 Cor(1S) 1.999999997 - -481.314026578
170 Br8 Cor(2S) 1.999999894 - -60.724267897
171 Br8 Cor(3S) 1.999769393 - -11.550783270
172 Br8 Val(4S) 1.865427144 - -1.049943203
173 Br8 Ryd(6S) 0.002676746 - 0.768696299
174 Br8 Ryd(5S) 0.000191029 - 0.316758150
175 Br8 Ryd(7S) 0.000001797 - 15.096140678
176 Br8 Ryd(8S) 0.000000096 - 105.292311804
177 Br8 Ryd(9S) 0.000000000 - 954.867521648
178 Br8 Cor(2p) 1.999999962 - -56.044906641
179 Br8 Cor(3p) 1.999991139 - -6.748753211
180 Br8 Val(4p) 1.937999249 - -0.297965642
181 Br8 Ryd(5p) 0.001355452 - 0.431887911
182 Br8 Ryd(6p) 0.000059987 - 0.457269296
183 Br8 Ryd(7p) 0.000008923 - 1.812185490
184 Br8 Ryd(8p) 0.000000684 - 12.048748902
185 Br8 Ryd(9p) 0.000000001 - 285.078447521
186 Br8 Cor(2p) 1.999999873 - -56.044815722
187 Br8 Cor(3p) 1.999986958 - -6.748461858
188 Br8 Val(4p) 1.975801464 - -0.299157478
189 Br8 Ryd(5p) 0.001577686 - 0.449273595
190 Br8 Ryd(6p) 0.000081039 - 0.500490653
191 Br8 Ryd(7p) 0.000007594 - 1.898772100
192 Br8 Ryd(8p) 0.000001433 - 12.086555837
193 Br8 Ryd(9p) 0.000000001 - 285.083160074
194 Br8 Cor(2p) 1.999999767 - -56.048636471
195 Br8 Cor(3p) 1.999854526 - -6.757872174
196 Br8 Val(4p) 1.142837111 - -0.244816083
197 Br8 Ryd(5p) 0.004330181 - 0.427396288
198 Br8 Ryd(6p) 0.000089346 - 0.438217340
199 Br8 Ryd(7p) 0.000025688 - 2.143084087
200 Br8 Ryd(8p) 0.000003314 - 12.191927607
201 Br8 Ryd(9p) 0.000000006 - 285.095414216
202 Br8 Cor(3d) 1.999990763 - -2.620197795
203 Br8 Ryd(4d) 0.000079242 - 0.793049499
204 Br8 Ryd(5d) 0.000041628 - 1.404421254
205 Br8 Ryd(6d) 0.000000790 - 6.185885014
206 Br8 Cor(3d) 1.999945144 - -2.630198178
207 Br8 Ryd(4d) 0.002209535 - 0.928183077
208 Br8 Ryd(5d) 0.000132051 - 1.596803205
209 Br8 Ryd(6d) 0.000001204 - 6.228033234
210 Br8 Cor(3d) 1.999921112 - -2.629986849
211 Br8 Ryd(4d) 0.000495141 - 1.129207738
212 Br8 Ryd(5d) 0.000019570 - 1.768229354
213 Br8 Ryd(6d) 0.000001863 - 6.331502176
214 Br8 Cor(3d) 1.999977034 - -2.620198074
215 Br8 Ryd(4d) 0.000077553 - 0.834556260
216 Br8 Ryd(5d) 0.000031804 - 1.519911039
217 Br8 Ryd(6d) 0.000000415 - 6.212390121
218 Br8 Cor(3d) 1.999665973 - -2.633212802
219 Br8 Ryd(4d) 0.001474592 - 1.649930380
220 Br8 Ryd(5d) 0.000232957 - 2.078836764
221 Br8 Ryd(6d) 0.000004573 - 6.408097916
222 H9 Val(1S) 0.775848850 - 0.039346472
223 H9 Ryd(2S) 0.000811105 - 1.054182020
224 H9 Ryd(3S) 0.000172331 - 1.938633664
225 H9 Ryd(2p) 0.000221253 - 1.901433798
226 H9 Ryd(2p) 0.000314573 - 2.814844692
227 H9 Ryd(2p) 0.000139402 - 2.612925312
228 H10 Val(1S) 0.788423223 - 0.037066624
229 H10 Ryd(2S) 0.000552788 - 0.984253409
230 H10 Ryd(3S) 0.000156135 - 2.015592699
231 H10 Ryd(2p) 0.000200999 - 1.902298568
232 H10 Ryd(2p) 0.000332980 - 2.785420089
233 H10 Ryd(2p) 0.000146084 - 2.617707911
234 H11 Val(1S) 0.789586447 - 0.038714680
235 H11 Ryd(2S) 0.000464037 - 1.031488427
236 H11 Ryd(3S) 0.000156560 - 1.999891242
237 H11 Ryd(2p) 0.000207963 - 1.908179697
238 H11 Ryd(2p) 0.000054008 - 2.540041087
239 H11 Ryd(2p) 0.000414342 - 2.876597803
240 H12 Val(1S) 0.788423223 - 0.037066624
241 H12 Ryd(2S) 0.000552788 - 0.984253408
242 H12 Ryd(3S) 0.000156135 - 2.015592700
243 H12 Ryd(2p) 0.000200999 - 1.902298568
244 H12 Ryd(2p) 0.000332980 - 2.785420089
245 H12 Ryd(2p) 0.000146084 - 2.617707911

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(36.01%)p1.77(63.87%)d0.00(0.12%) 0.999269193 - -0.077009536
2 BD(1)C2(C1) 2s(35.61%)p1.80(64.27%)d0.00(0.11%) 0.995780353 - -0.074074370
3 BD(2)C1(C2) 1s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.990411784 - -0.123128752
4 BD(2)C2(C1) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.000628393 - -0.122010388
5 BD(1)C1(C6) 1s(35.53%)p1.81(64.37%)d0.00(0.11%) 0.982785439 - -0.072712181
6 BD(1)C6(C1) 6s(35.65%)p1.80(64.21%)d0.00(0.14%) 1.004461316 - -0.081990762
7 BD(1)C1(H12) 1s(28.33%)p2.53(71.62%)d0.00(0.05%) 1.203095015 - -0.144001369
8 BD(1)H12(C1) 12s(99.96%)p0.00(0.04%) 0.788789822 - 0.039075960
9 BD(1)C2(C3) 2s(35.61%)p1.80(64.27%)d0.00(0.11%) 0.995780353 - -0.074074370
10 BD(1)C3(C2) 3s(36.01%)p1.77(63.87%)d0.00(0.12%) 0.999269193 - -0.077009536
11 BD(1)C2(H11) 2s(28.65%)p2.49(71.31%)d0.00(0.04%) 1.203089301 - -0.142251872
12 BD(1)H11(C2) 11s(99.96%)p0.00(0.04%) 0.789947161 - 0.040720824
13 BD(1)C3(C4) 3s(35.53%)p1.81(64.37%)d0.00(0.11%) 0.982785439 - -0.072712181
14 BD(1)C4(C3) 4s(35.65%)p1.80(64.21%)d0.00(0.14%) 1.004461316 - -0.081990762
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.990432605 - -0.123341962
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.997852420 - -0.124760192
17 BD(1)C3(H10) 3s(28.33%)p2.53(71.62%)d0.00(0.05%) 1.203095015 - -0.144001369
18 BD(1)H10(C3) 10s(99.96%)p0.00(0.04%) 0.788789822 - 0.039075960
19 BD(1)C4(C5) 4s(35.44%)p1.82(64.42%)d0.00(0.13%) 0.998393806 - -0.085604565
20 BD(1)C5(C4) 5s(39.28%)p1.54(60.63%)d0.00(0.09%) 1.007589876 - -0.099674440
21 BD(1)C4(H9) 4s(28.79%)p2.47(71.17%)d0.00(0.05%) 1.215980457 - -0.152178926
22 BD(1)H9(C4) 9s(99.96%)p0.00(0.04%) 0.776173759 - 0.041750442
23 BD(1)C5(C6) 5s(39.28%)p1.54(60.63%)d0.00(0.09%) 1.007589876 - -0.099674440
24 BD(1)C6(C5) 6s(35.44%)p1.82(64.42%)d0.00(0.13%) 0.998393806 - -0.085604565
25 BD(2)C5(C6) 5s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.069960458 - -0.150259169
26 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.997734503 - -0.123379528
27 BD(1)C5(Br8) 5s(21.26%)p3.69(78.33%)d0.02(0.41%) 0.998202623 - -0.284508384
28 BD(1)Br8(C5) 8s(13.46%)p6.42(86.38%)d0.01(0.16%) 1.022888623 - -0.285471086
29 BD(1)C6(H7) 6s(28.79%)p2.47(71.17%)d0.00(0.05%) 1.215980457 - -0.152178926
30 BD(1)H7(C6) 7s(99.96%)p0.00(0.04%) 0.776173759 - 0.041750442
31 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999146313 - -10.045202516
32 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999148558 - -10.041678936
33 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999146313 - -10.045202516
34 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998935590 - -10.040835434
35 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998584594 - -10.106005988
36 CR(1)C6 s(100.00%)p0.00(0.00%) 1.998935590 - -10.040835434
37 CR(1)Br8 s(100.00%) 1.999999997 - -481.314026955
38 CR(2)Br8 s(100.00%) 1.999999894 - -60.724267376
39 CR(3)Br8 s(100.00%)p0.00(0.00%) 1.999767803 - -11.551505175
40 CR(4)Br8 s(0.00%)p1.00(100.00%) 1.999999962 - -56.044906212
41 CR(5)Br8 s(0.00%)p1.00(100.00%) 1.999991127 - -6.748736065
42 CR(6)Br8 s(0.00%)p1.00(100.00%) 1.999999873 - -56.044815634
43 CR(7)Br8 s(0.00%)p1.00(100.00%) 1.999986906 - -6.748496490
44 CR(8)Br8 s(0.00%)p1.00(100.00%) 1.999999767 - -56.048636346
45 CR(9)Br8 s(0.00%)p1.00(100.00%) 1.999854329 - -6.757770390
46 CR(10)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999990763 - -2.620197795
47 CR(11)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999943798 - -2.630198657
48 CR(12)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999920740 - -2.629987225
49 CR(13)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999977049 - -2.620198078
50 CR(14)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999666528 - -2.633213060
51 LP(1)Br8 s(86.75%)p0.15(13.25%)d0.00(0.00%) 1.993463088 - -0.991998810
52 LP(2)Br8 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.976511264 - -0.299328956
53 LP(3)Br8 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.938643592 - -0.298190861
54 RY*(1)C1 s(0.48%)p99.99(89.13%)d21.41(10.38%) 0.006576632 - 1.234883529
55 RY*(2)C1 s(0.11%)p99.99(99.07%)d7.49(0.82%) 0.002231912 - 1.411637583
56 RY*(3)C1 s(0.00%)p1.00(72.45%)d0.38(27.55%) 0.000782108 - 0.586958142
57 RY*(4)C1 s(45.82%)p0.31(14.14%)d0.87(40.03%) 0.000738826 - 1.608219331
58 RY*(5)C1 s(11.57%)p3.08(35.67%)d4.56(52.76%) 0.000663612 - 1.581428868
59 RY*(6)C1 s(0.00%)p1.00(3.27%)d29.63(96.73%) 0.000386623 - 2.664412660
60 RY*(7)C1 s(47.73%)p0.11(5.42%)d0.98(46.85%) 0.000221145 - 1.648531660
61 RY*(8)C1 s(19.30%)p0.47(9.16%)d3.71(71.54%) 0.000123219 - 1.620635220
62 RY*(9)C1 s(2.39%)p39.96(95.44%)d0.91(2.17%) 0.000065905 - 2.690983163
63 RY*(10)C1 s(26.71%)p1.24(33.09%)d1.51(40.20%) 0.000041406 - 3.268931745
64 RY*(11)C1 s(16.24%)p3.18(51.63%)d1.98(32.12%) 0.000050101 - 2.087959434
65 RY*(12)C1 s(1.51%)p30.92(46.58%)d34.46(51.91%) 0.000008068 - 2.301209242
66 RY*(13)C1 s(8.58%)p2.47(21.24%)d8.17(70.18%) 0.000010585 - 3.391892638
67 RY*(14)C1 s(0.00%)p1.00(6.57%)d14.23(93.43%) 0.000003938 - 2.654793773
68 RY*(15)C1 s(0.00%)p1.00(97.85%)d0.02(2.15%) 0.000003296 - 0.414592991
69 RY*(16)C1 s(0.00%)p1.00(2.46%)d39.65(97.54%) 0.000004930 - 2.111679661
70 RY*(17)C1 s(0.00%)p1.00(18.30%)d4.46(81.70%) 0.000011828 - 1.039715464
71 RY*(18)C1 s(0.00%)p1.00(99.13%)d0.01(0.87%) 0.000000036 - 2.804042377
72 RY*(19)C1 s(88.11%)p0.11(10.07%)d0.02(1.82%) 0.000002033 - 19.287256176
73 RY*(20)C1 s(3.96%)p2.11(8.38%)d22.12(87.66%) 0.000003794 - 3.402401583
74 RY*(21)C1 s(6.29%)p6.82(42.93%)d8.07(50.78%) 0.000002254 - 1.563542020
75 RY*(22)C1 s(21.31%)p1.79(38.19%)d1.90(40.50%) 0.000002207 - 2.177686703
76 RY*(1)C2 s(1.02%)p87.84(89.73%)d9.06(9.25%) 0.006141487 - 1.277354705
77 RY*(2)C2 s(0.00%)p1.00(99.13%)d0.01(0.87%) 0.002262854 - 1.415387516
78 RY*(3)C2 s(0.00%)p1.00(81.70%)d0.22(18.30%) 0.000928386 - 0.439589317
79 RY*(4)C2 s(0.00%)p1.00(51.20%)d0.95(48.80%) 0.000715255 - 1.323954803
80 RY*(5)C2 s(41.82%)p0.05(2.09%)d1.34(56.09%) 0.000696169 - 1.977574899
81 RY*(6)C2 s(0.00%)p1.00(0.25%)d99.99(99.75%) 0.000347293 - 3.078902677
82 RY*(7)C2 s(72.12%)p0.11(8.06%)d0.27(19.82%) 0.000241276 - 1.866759969
83 RY*(8)C2 s(36.42%)p0.06(2.07%)d1.69(61.51%) 0.000126683 - 1.347590081
84 RY*(9)C2 s(0.00%)p1.00(72.97%)d0.37(27.03%) 0.000079153 - 2.282306211
85 RY*(10)C2 s(9.87%)p7.11(70.24%)d2.01(19.88%) 0.000059515 - 1.659776165
86 RY*(11)C2 s(0.00%)p1.00(14.63%)d5.84(85.37%) 0.000015071 - 3.097928287
87 RY*(12)C2 s(8.24%)p10.85(89.43%)d0.28(2.33%) 0.000002078 - 3.075331266
88 RY*(13)C2 s(96.48%)p0.02(1.69%)d0.02(1.83%) 0.000001241 - 20.332293350
89 RY*(14)C2 s(19.66%)p1.41(27.79%)d2.67(52.55%) 0.000010290 - 1.060189383
90 RY*(15)C2 s(0.00%)p1.00(17.22%)d4.81(82.78%) 0.000000388 - 1.266592904
91 RY*(16)C2 s(0.00%)p1.00(1.72%)d57.14(98.28%) 0.000000095 - 2.970469127
92 RY*(17)C2 s(0.00%)p1.00(99.67%)d0.00(0.33%) 0.000000085 - 2.773406241
93 RY*(18)C2 s(0.00%)p1.00(62.16%)d0.61(37.84%) 0.000002373 - 2.015933575
94 RY*(19)C2 s(0.00%)p1.00(99.47%)d0.01(0.53%) 0.000000121 - 0.365631920
95 RY*(20)C2 s(3.46%)p0.52(1.79%)d27.35(94.75%) 0.000005902 - 3.399344645
96 RY*(21)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000030 - 1.379758272
97 RY*(22)C2 s(11.03%)p0.65(7.19%)d7.42(81.79%) 0.000001221 - 3.267034498
98 RY*(1)C3 s(0.48%)p99.99(89.13%)d21.41(10.38%) 0.006576632 - 1.234883529
99 RY*(2)C3 s(0.11%)p99.99(99.07%)d7.49(0.82%) 0.002231912 - 1.411637583
100 RY*(3)C3 s(0.00%)p1.00(74.47%)d0.34(25.53%) 0.000742894 - 0.480531921
101 RY*(4)C3 s(45.82%)p0.31(14.14%)d0.87(40.03%) 0.000738826 - 1.608219320
102 RY*(5)C3 s(11.57%)p3.08(35.67%)d4.56(52.76%) 0.000663612 - 1.581428872
103 RY*(6)C3 s(0.00%)p1.00(1.37%)d71.74(98.63%) 0.000404982 - 2.772104880
104 RY*(7)C3 s(47.73%)p0.11(5.42%)d0.98(46.85%) 0.000221145 - 1.648531677
105 RY*(8)C3 s(19.30%)p0.47(9.16%)d3.71(71.54%) 0.000123219 - 1.620635221
106 RY*(9)C3 s(2.39%)p39.96(95.44%)d0.91(2.17%) 0.000065905 - 2.690983158
107 RY*(10)C3 s(26.71%)p1.24(33.09%)d1.51(40.20%) 0.000041406 - 3.268931135
108 RY*(11)C3 s(16.24%)p3.18(51.63%)d1.98(32.12%) 0.000050101 - 2.087960241
109 RY*(12)C3 s(1.51%)p30.92(46.58%)d34.46(51.91%) 0.000008068 - 2.301209187
110 RY*(13)C3 s(8.58%)p2.47(21.24%)d8.17(70.18%) 0.000010585 - 3.391892696
111 RY*(14)C3 s(0.00%)p1.00(6.93%)d13.43(93.07%) 0.000004224 - 2.621036192
112 RY*(15)C3 s(0.00%)p1.00(97.88%)d0.02(2.12%) 0.000003715 - 0.414747839
113 RY*(16)C3 s(0.00%)p1.00(2.22%)d44.11(97.78%) 0.000004327 - 2.119121021
114 RY*(17)C3 s(0.00%)p1.00(17.77%)d4.63(82.23%) 0.000011759 - 1.062663302
115 RY*(18)C3 s(0.00%)p1.00(99.39%)d0.01(0.61%) 0.000000036 - 2.806203124
116 RY*(19)C3 s(88.11%)p0.11(10.07%)d0.02(1.82%) 0.000002033 - 19.287256237
117 RY*(20)C3 s(3.96%)p2.11(8.38%)d22.12(87.66%) 0.000003794 - 3.402401539
118 RY*(21)C3 s(6.29%)p6.82(42.93%)d8.07(50.78%) 0.000002254 - 1.563541920
119 RY*(22)C3 s(21.31%)p1.79(38.19%)d1.90(40.50%) 0.000002207 - 2.177686579
120 RY*(1)C4 s(0.70%)p99.99(91.71%)d10.80(7.59%) 0.006565347 - 1.141325539
121 RY*(2)C4 s(0.57%)p99.99(98.03%)d2.46(1.40%) 0.002869354 - 1.015730918
122 RY*(3)C4 s(0.00%)p1.00(84.77%)d0.18(15.23%) 0.001051635 - 0.574861056
123 RY*(4)C4 s(70.76%)p0.12(8.83%)d0.29(20.41%) 0.000936542 - 1.263286273
124 RY*(5)C4 s(5.68%)p2.52(14.30%)d14.09(80.02%) 0.000647209 - 1.700502212
125 RY*(6)C4 s(0.00%)p1.00(4.80%)d19.82(95.20%) 0.000381002 - 2.422972529
126 RY*(7)C4 s(41.71%)p0.75(31.42%)d0.64(26.86%) 0.000308873 - 1.951825483
127 RY*(8)C4 s(0.00%)p1.00(29.42%)d2.40(70.58%) 0.000158147 - 1.312476382
128 RY*(9)C4 s(2.31%)p33.48(77.28%)d8.84(20.41%) 0.000107392 - 2.310492735
129 RY*(10)C4 s(8.81%)p1.85(16.31%)d8.50(74.88%) 0.000069939 - 1.887964671
130 RY*(11)C4 s(19.55%)p2.48(48.50%)d1.63(31.94%) 0.000057365 - 2.523405302
131 RY*(12)C4 s(23.77%)p2.32(55.06%)d0.89(21.18%) 0.000026408 - 1.131611623
132 RY*(13)C4 s(8.89%)p9.43(83.82%)d0.82(7.29%) 0.000002625 - 3.016978555
133 RY*(14)C4 s(0.00%)p1.00(0.24%)d99.99(99.76%) 0.000000179 - 2.584768244
134 RY*(15)C4 s(0.00%)p1.00(97.92%)d0.02(2.08%) 0.000000049 - 2.819827186
135 RY*(16)C4 s(0.00%)p1.00(4.61%)d20.67(95.39%) 0.000000063 - 2.085709553
136 RY*(17)C4 s(94.40%)p0.03(3.27%)d0.02(2.32%) 0.000000766 - 20.604284492
137 RY*(18)C4 s(6.67%)p3.15(20.98%)d10.85(72.36%) 0.000004359 - 2.902676498
138 RY*(19)C4 s(0.00%)p1.00(78.27%)d0.28(21.73%) 0.000001019 - 0.452722111
139 RY*(20)C4 s(7.39%)p0.26(1.93%)d12.27(90.67%) 0.000004537 - 3.267406998
140 RY*(21)C4 s(8.65%)p4.94(42.71%)d5.63(48.64%) 0.000005812 - 1.120761005
141 RY*(22)C4 s(0.27%)p22.62(6.03%)d99.99(93.70%) 0.000004275 - 3.527080170
142 RY*(1)C5 s(1.91%)p47.77(91.23%)d3.59(6.86%) 0.007239069 - 0.995834294
143 RY*(2)C5 s(0.00%)p1.00(92.76%)d0.08(7.24%) 0.006115700 - 0.689960126
144 RY*(3)C5 s(0.00%)p1.00(43.08%)d1.32(56.92%) 0.002571818 - 0.771369774
145 RY*(4)C5 s(50.52%)p0.07(3.52%)d0.91(45.96%) 0.000769429 - 1.058869600
146 RY*(5)C5 s(0.00%)p1.00(23.39%)d3.28(76.61%) 0.000689253 - 1.753111602
147 RY*(6)C5 s(0.00%)p1.00(0.06%)d99.99(99.94%) 0.000496273 - 2.614584817
148 RY*(7)C5 s(9.66%)p1.13(10.88%)d8.22(79.46%) 0.000424499 - 2.172699709
149 RY*(8)C5 s(0.00%)p1.00(44.60%)d1.24(55.40%) 0.000355178 - 2.221354203
150 RY*(9)C5 s(45.18%)p0.02(1.05%)d1.19(53.76%) 0.000146938 - 1.478930312
151 RY*(10)C5 s(30.19%)p0.90(27.25%)d1.41(42.56%) 0.000108857 - 3.461825882
152 RY*(11)C5 s(0.00%)p1.00(81.54%)d0.23(18.46%) 0.000095465 - 0.841354118
153 RY*(12)C5 s(0.00%)p1.00(91.05%)d0.10(8.95%) 0.000038237 - 3.164924768
154 RY*(13)C5 s(50.03%)p0.69(34.74%)d0.30(15.23%) 0.000047655 - 0.904741566
155 RY*(14)C5 s(5.95%)p14.19(84.37%)d1.63(9.68%) 0.000044891 - 3.729204987
156 RY*(15)C5 s(0.00%)p1.00(60.75%)d0.65(39.25%) 0.000003839 - 0.804551468
157 RY*(16)C5 s(0.00%)p1.00(18.04%)d4.54(81.96%) 0.000000718 - 2.722601355
158 RY*(17)C5 s(5.21%)p5.92(30.83%)d12.27(63.96%) 0.000008004 - 2.582091825
159 RY*(18)C5 s(0.00%)p1.00(48.26%)d1.07(51.74%) 0.000006085 - 2.265027470
160 RY*(19)C5 s(92.57%)p0.06(5.58%)d0.02(1.85%) 0.000000709 - 20.431586240
161 RY*(20)C5 s(8.95%)p1.22(10.90%)d8.95(80.15%) 0.000005128 - 2.989759010
162 RY*(21)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000198 - 1.826435549
163 RY*(22)C5 s(0.00%)p1.00(96.55%)d0.04(3.45%) 0.000000106 - 2.741758721
164 RY*(1)C6 s(0.70%)p99.99(91.71%)d10.80(7.59%) 0.006565347 - 1.141325539
165 RY*(2)C6 s(0.57%)p99.99(98.03%)d2.46(1.40%) 0.002869354 - 1.015730918
166 RY*(3)C6 s(0.00%)p1.00(83.02%)d0.20(16.98%) 0.001191674 - 0.671191676
167 RY*(4)C6 s(70.76%)p0.12(8.83%)d0.29(20.41%) 0.000936542 - 1.263286284
168 RY*(5)C6 s(5.68%)p2.52(14.30%)d14.09(80.02%) 0.000647209 - 1.700502217
169 RY*(6)C6 s(0.00%)p1.00(6.86%)d13.58(93.14%) 0.000362744 - 2.225867869
170 RY*(7)C6 s(41.71%)p0.75(31.42%)d0.64(26.86%) 0.000308873 - 1.951825567
171 RY*(8)C6 s(0.00%)p1.00(29.12%)d2.43(70.88%) 0.000154284 - 1.411634656
172 RY*(9)C6 s(2.31%)p33.48(77.28%)d8.84(20.41%) 0.000107392 - 2.310492792
173 RY*(10)C6 s(8.81%)p1.85(16.31%)d8.50(74.88%) 0.000069939 - 1.887964816
174 RY*(11)C6 s(19.55%)p2.48(48.50%)d1.63(31.94%) 0.000057365 - 2.523405112
175 RY*(12)C6 s(4.30%)p11.54(49.60%)d10.73(46.10%) 0.000016054 - 2.602154184
176 RY*(13)C6 s(37.22%)p0.21(7.82%)d1.48(54.95%) 0.000018264 - 2.141631123
177 RY*(14)C6 s(0.00%)p1.00(0.24%)d99.99(99.76%) 0.000000179 - 2.587278462
178 RY*(15)C6 s(0.00%)p1.00(97.95%)d0.02(2.05%) 0.000000049 - 2.819836280
179 RY*(16)C6 s(0.00%)p1.00(5.01%)d18.95(94.99%) 0.000000058 - 2.075369127
180 RY*(17)C6 s(91.47%)p0.04(4.01%)d0.05(4.53%) 0.000000481 - 20.068078940
181 RY*(18)C6 s(0.00%)p1.00(77.84%)d0.28(22.16%) 0.000001024 - 0.460778328
182 RY*(19)C6 s(6.58%)p12.41(81.71%)d1.78(11.70%) 0.000001945 - 3.059022913
183 RY*(20)C6 s(2.14%)p3.97(8.48%)d41.83(89.39%) 0.000002527 - 3.290518572
184 RY*(21)C6 s(4.11%)p12.43(51.08%)d10.91(44.81%) 0.000008685 - 1.063236248
185 RY*(22)C6 s(4.21%)p2.64(11.11%)d20.10(84.67%) 0.000000827 - 3.346157249
186 RY*(1)H7 s(99.00%)p0.01(1.00%) 0.000819909 - 1.115292060
187 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000221253 - 1.901433798
188 RY*(3)H7 s(89.56%)p0.12(10.44%) 0.000189499 - 2.161894130
189 RY*(4)H7 s(0.47%)p99.99(99.53%) 0.000070086 - 2.534332590
190 RY*(5)H7 s(11.01%)p8.08(88.99%) 0.000033007 - 2.606662937
191 RY*(1)Br8 s(0.00%)p1.00(29.19%)d2.43(70.81%) 0.003106954 - 0.598039065
192 RY*(2)Br8 s(0.00%)p1.00(74.12%)d0.35(25.88%) 0.001333581 - 0.638133704
193 RY*(3)Br8 s(20.94%)p3.05(63.96%)d0.72(15.10%) 0.000726761 - 0.555769130
194 RY*(4)Br8 s(62.98%)p0.24(15.16%)d0.35(21.86%) 0.000232126 - 0.705911115
195 RY*(5)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000121537 - 0.408788487
196 RY*(6)Br8 s(0.00%)p1.00(73.54%)d0.36(26.46%) 0.000120100 - 0.544908912
197 RY*(7)Br8 s(12.99%)p2.06(26.71%)d4.64(60.30%) 0.000052643 - 1.059408377
198 RY*(8)Br8 s(0.66%)p35.78(23.63%)d99.99(75.71%) 0.000021977 - 1.569630437
199 RY*(9)Br8 s(1.07%)p85.41(91.10%)d7.35(7.84%) 0.000010168 - 2.719244263
200 RY*(10)Br8 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 285.078752433
201 RY*(11)Br8 s(98.41%)p0.00(0.34%)d0.01(1.25%) 0.000001120 - 14.861219519
202 RY*(12)Br8 s(99.32%)p0.01(0.66%)d0.00(0.01%) 0.000000022 - 104.736534193
203 RY*(13)Br8 s(0.00%)p1.00(99.11%)d0.01(0.89%) 0.000003015 - 2.078509464
204 RY*(14)Br8 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000185 - 12.037340457
205 RY*(15)Br8 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 285.077062261
206 RY*(16)Br8 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 954.925172926
207 RY*(17)Br8 s(29.94%)p2.12(63.43%)d0.22(6.63%) 0.000002569 - 0.501121313
208 RY*(18)Br8 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000058 - 12.054592474
209 RY*(19)Br8 s(0.42%)p99.99(95.00%)d10.82(4.58%) 0.000000718 - 11.861186295
210 RY*(20)Br8 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000004 - 285.070134584
211 RY*(21)Br8 s(0.00%)p1.00(69.56%)d0.44(30.44%) 0.000007092 - 0.603782011
212 RY*(22)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000023 - 1.812318788
213 RY*(23)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000100 - 6.162248490
214 RY*(24)Br8 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000007585 - 0.442241709
215 RY*(25)Br8 s(0.00%)p1.00(1.27%)d77.86(98.73%) 0.000001526 - 1.732501841
216 RY*(26)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000341 - 6.228337189
217 RY*(27)Br8 s(0.00%)p1.00(48.93%)d1.04(51.07%) 0.000009328 - 0.794692046
218 RY*(28)Br8 s(0.00%)p1.00(4.23%)d22.65(95.77%) 0.000008012 - 1.742451168
219 RY*(29)Br8 s(0.00%)p1.00(0.08%)d99.99(99.92%) 0.000000730 - 6.334299910
220 RY*(30)Br8 s(56.58%)p0.26(14.45%)d0.51(28.97%) 0.000003145 - 0.808521632
221 RY*(31)Br8 s(10.61%)p0.20(2.13%)d8.23(87.26%) 0.000000403 - 1.693502597
222 RY*(32)Br8 s(0.01%)p32.28(0.43%)d99.99(99.55%) 0.000000199 - 6.198536558
223 RY*(33)Br8 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000001296 - 1.843520037
224 RY*(34)Br8 s(5.30%)p0.22(1.15%)d17.64(93.55%) 0.000001099 - 2.099124176
225 RY*(35)Br8 s(0.55%)p4.03(2.23%)d99.99(97.22%) 0.000000904 - 5.959504203
226 RY*(1)H9 s(99.00%)p0.01(1.00%) 0.000819909 - 1.115292060
227 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000221253 - 1.901433798
228 RY*(3)H9 s(89.56%)p0.12(10.44%) 0.000189499 - 2.161894129
229 RY*(4)H9 s(0.47%)p99.99(99.53%) 0.000070086 - 2.534332590
230 RY*(5)H9 s(11.01%)p8.08(88.99%) 0.000033007 - 2.606662938
231 RY*(1)H10 s(99.03%)p0.01(0.97%) 0.000557876 - 1.056206149
232 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000200999 - 1.902298568
233 RY*(3)H10 s(92.74%)p0.08(7.26%) 0.000166031 - 2.152299688
234 RY*(4)H10 s(1.16%)p85.39(98.84%) 0.000059486 - 2.531743744
235 RY*(5)H10 s(7.11%)p13.06(92.89%) 0.000037994 - 2.660715192
236 RY*(1)H11 s(97.66%)p0.02(2.34%) 0.000474103 - 1.155574246
237 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000207963 - 1.908179697
238 RY*(3)H11 s(93.31%)p0.07(6.69%) 0.000166661 - 2.146418539
239 RY*(4)H11 s(0.00%)p1.00(100.00%) 0.000054008 - 2.540041087
240 RY*(5)H11 s(9.08%)p10.02(90.92%) 0.000033461 - 2.603978543
241 RY*(1)H12 s(99.03%)p0.01(0.97%) 0.000557876 - 1.056206149
242 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000200999 - 1.902298568
243 RY*(3)H12 s(92.74%)p0.08(7.26%) 0.000166031 - 2.152299688
244 RY*(4)H12 s(1.16%)p85.39(98.84%) 0.000059486 - 2.531743744
245 RY*(5)H12 s(7.11%)p13.06(92.89%) 0.000037994 - 2.660715192

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.979201631 - -0.711244745
2 BD(2)C1-C2 3, 4 1.659651941 - -0.263377872
3 BD(1)C1-C6 5, 6 1.969318493 - -0.710270203
4 BD(1)C1-H12 7, 8 1.978424274 - -0.527844155
5 BD(1)C2-C3 9, 10 1.979201632 - -0.711244745
6 BD(1)C2-H11 11, 12 1.979262144 - -0.527088867
7 BD(1)C3-C4 13, 14 1.969318493 - -0.710270203
8 BD(2)C3-C4 15, 16 1.662106846 - -0.264774249
9 BD(1)C3-H10 17, 18 1.978424274 - -0.527844155
10 BD(1)C4-C5 19, 20 1.979648806 - -0.738673948
11 BD(1)C4-H9 21, 22 1.977619267 - -0.530254902
12 BD(1)C5-C6 23, 24 1.979648807 - -0.738673949
13 BD(2)C5-C6 25, 26 1.681596114 - -0.278673338
14 BD(1)C5-Br8 27, 28 1.984076723 - -0.648537371
15 BD(1)C6-H7 29, 30 1.977619266 - -0.530254902
16 CR(1)C1 31 1.999146313 - -10.045202516
17 CR(1)C2 32 1.999148558 - -10.041678936
18 CR(1)C3 33 1.999146313 - -10.045202516
19 CR(1)C4 34 1.998935590 - -10.040835434
20 CR(1)C5 35 1.998584594 - -10.106005988
21 CR(1)C6 36 1.998935590 - -10.040835434
22 CR(1)Br8 37 1.999999997 - -481.314026955
23 CR(2)Br8 38 1.999999894 - -60.724267376
24 CR(3)Br8 39 1.999767802 - -11.551505169
25 CR(4)Br8 40 1.999999962 - -56.044906212
26 CR(5)Br8 41 1.999991127 - -6.748736065
27 CR(6)Br8 42 1.999999873 - -56.044815634
28 CR(7)Br8 43 1.999986906 - -6.748496490
29 CR(8)Br8 44 1.999999767 - -56.048636346
30 CR(9)Br8 45 1.999854329 - -6.757770390
31 CR(10)Br8 46 1.999990763 - -2.620197795
32 CR(11)Br8 47 1.999943798 - -2.630198657
33 CR(12)Br8 48 1.999920738 - -2.629987224
34 CR(13)Br8 49 1.999977049 - -2.620198078
35 CR(14)Br8 50 1.999666528 - -2.633213060
36 LP(1)Br8 51 1.993463087 - -0.991998810
37 LP(2)Br8 52 1.976511263 - -0.299328956
38 LP(3)Br8 53 1.938643592 - -0.298190861
39 RY*(1)C1 54 0.006576632 - 1.234883529
40 RY*(2)C1 55 0.002231912 - 1.411637583
41 RY*(3)C1 56 0.000782108 - 0.586958142
42 RY*(4)C1 57 0.000738826 - 1.608219331
43 RY*(5)C1 58 0.000663612 - 1.581428868
44 RY*(6)C1 59 0.000386623 - 2.664412660
45 RY*(7)C1 60 0.000221145 - 1.648531660
46 RY*(8)C1 61 0.000123219 - 1.620635220
47 RY*(9)C1 62 0.000065905 - 2.690983163
48 RY*(10)C1 63 0.000041406 - 3.268931745
49 RY*(11)C1 64 0.000050101 - 2.087959434
50 RY*(12)C1 65 0.000008068 - 2.301209242
51 RY*(13)C1 66 0.000010585 - 3.391892638
52 RY*(14)C1 67 0.000003938 - 2.654793773
53 RY*(15)C1 68 0.000003296 - 0.414592991
54 RY*(16)C1 69 0.000004930 - 2.111679661
55 RY*(17)C1 70 0.000011828 - 1.039715464
56 RY*(18)C1 71 0.000000036 - 2.804042377
57 RY*(19)C1 72 0.000002033 - 19.287256176
58 RY*(20)C1 73 0.000003794 - 3.402401583
59 RY*(21)C1 74 0.000002254 - 1.563542020
60 RY*(22)C1 75 0.000002207 - 2.177686703
61 RY*(1)C2 76 0.006141487 - 1.277354705
62 RY*(2)C2 77 0.002262854 - 1.415387516
63 RY*(3)C2 78 0.000928386 - 0.439589317
64 RY*(4)C2 79 0.000715255 - 1.323954803
65 RY*(5)C2 80 0.000696169 - 1.977574899
66 RY*(6)C2 81 0.000347293 - 3.078902677
67 RY*(7)C2 82 0.000241276 - 1.866759969
68 RY*(8)C2 83 0.000126683 - 1.347590081
69 RY*(9)C2 84 0.000079153 - 2.282306211
70 RY*(10)C2 85 0.000059515 - 1.659776165
71 RY*(11)C2 86 0.000015071 - 3.097928287
72 RY*(12)C2 87 0.000002078 - 3.075331266
73 RY*(13)C2 88 0.000001241 - 20.332293350
74 RY*(14)C2 89 0.000010290 - 1.060189383
75 RY*(15)C2 90 0.000000388 - 1.266592904
76 RY*(16)C2 91 0.000000095 - 2.970469127
77 RY*(17)C2 92 0.000000085 - 2.773406241
78 RY*(18)C2 93 0.000002373 - 2.015933575
79 RY*(19)C2 94 0.000000121 - 0.365631920
80 RY*(20)C2 95 0.000005902 - 3.399344645
81 RY*(21)C2 96 0.000000030 - 1.379758272
82 RY*(22)C2 97 0.000001221 - 3.267034498
83 RY*(1)C3 98 0.006576632 - 1.234883529
84 RY*(2)C3 99 0.002231912 - 1.411637583
85 RY*(3)C3 100 0.000742894 - 0.480531921
86 RY*(4)C3 101 0.000738826 - 1.608219320
87 RY*(5)C3 102 0.000663612 - 1.581428872
88 RY*(6)C3 103 0.000404982 - 2.772104880
89 RY*(7)C3 104 0.000221145 - 1.648531677
90 RY*(8)C3 105 0.000123219 - 1.620635221
91 RY*(9)C3 106 0.000065905 - 2.690983158
92 RY*(10)C3 107 0.000041406 - 3.268931135
93 RY*(11)C3 108 0.000050101 - 2.087960241
94 RY*(12)C3 109 0.000008068 - 2.301209187
95 RY*(13)C3 110 0.000010585 - 3.391892696
96 RY*(14)C3 111 0.000004224 - 2.621036192
97 RY*(15)C3 112 0.000003715 - 0.414747839
98 RY*(16)C3 113 0.000004327 - 2.119121021
99 RY*(17)C3 114 0.000011759 - 1.062663302
100 RY*(18)C3 115 0.000000036 - 2.806203124
101 RY*(19)C3 116 0.000002033 - 19.287256237
102 RY*(20)C3 117 0.000003794 - 3.402401539
103 RY*(21)C3 118 0.000002254 - 1.563541920
104 RY*(22)C3 119 0.000002207 - 2.177686579
105 RY*(1)C4 120 0.006565347 - 1.141325539
106 RY*(2)C4 121 0.002869354 - 1.015730918
107 RY*(3)C4 122 0.001051635 - 0.574861056
108 RY*(4)C4 123 0.000936542 - 1.263286273
109 RY*(5)C4 124 0.000647209 - 1.700502212
110 RY*(6)C4 125 0.000381002 - 2.422972529
111 RY*(7)C4 126 0.000308873 - 1.951825483
112 RY*(8)C4 127 0.000158147 - 1.312476382
113 RY*(9)C4 128 0.000107392 - 2.310492735
114 RY*(10)C4 129 0.000069939 - 1.887964671
115 RY*(11)C4 130 0.000057365 - 2.523405302
116 RY*(12)C4 131 0.000026408 - 1.131611623
117 RY*(13)C4 132 0.000002625 - 3.016978555
118 RY*(14)C4 133 0.000000179 - 2.584768244
119 RY*(15)C4 134 0.000000049 - 2.819827186
120 RY*(16)C4 135 0.000000063 - 2.085709553
121 RY*(17)C4 136 0.000000766 - 20.604284492
122 RY*(18)C4 137 0.000004359 - 2.902676498
123 RY*(19)C4 138 0.000001019 - 0.452722111
124 RY*(20)C4 139 0.000004537 - 3.267406998
125 RY*(21)C4 140 0.000005812 - 1.120761005
126 RY*(22)C4 141 0.000004275 - 3.527080170
127 RY*(1)C5 142 0.007239069 - 0.995834294
128 RY*(2)C5 143 0.006115700 - 0.689960126
129 RY*(3)C5 144 0.002571818 - 0.771369774
130 RY*(4)C5 145 0.000769429 - 1.058869600
131 RY*(5)C5 146 0.000689253 - 1.753111602
132 RY*(6)C5 147 0.000496273 - 2.614584817
133 RY*(7)C5 148 0.000424499 - 2.172699709
134 RY*(8)C5 149 0.000355178 - 2.221354203
135 RY*(9)C5 150 0.000146938 - 1.478930312
136 RY*(10)C5 151 0.000108857 - 3.461825882
137 RY*(11)C5 152 0.000095465 - 0.841354118
138 RY*(12)C5 153 0.000038237 - 3.164924768
139 RY*(13)C5 154 0.000047655 - 0.904741566
140 RY*(14)C5 155 0.000044891 - 3.729204987
141 RY*(15)C5 156 0.000003839 - 0.804551468
142 RY*(16)C5 157 0.000000718 - 2.722601355
143 RY*(17)C5 158 0.000008004 - 2.582091825
144 RY*(18)C5 159 0.000006085 - 2.265027470
145 RY*(19)C5 160 0.000000709 - 20.431586240
146 RY*(20)C5 161 0.000005128 - 2.989759010
147 RY*(21)C5 162 0.000000198 - 1.826435549
148 RY*(22)C5 163 0.000000106 - 2.741758721
149 RY*(1)C6 164 0.006565347 - 1.141325539
150 RY*(2)C6 165 0.002869354 - 1.015730918
151 RY*(3)C6 166 0.001191674 - 0.671191676
152 RY*(4)C6 167 0.000936542 - 1.263286284
153 RY*(5)C6 168 0.000647209 - 1.700502217
154 RY*(6)C6 169 0.000362744 - 2.225867869
155 RY*(7)C6 170 0.000308873 - 1.951825567
156 RY*(8)C6 171 0.000154284 - 1.411634656
157 RY*(9)C6 172 0.000107392 - 2.310492792
158 RY*(10)C6 173 0.000069939 - 1.887964816
159 RY*(11)C6 174 0.000057365 - 2.523405112
160 RY*(12)C6 175 0.000016054 - 2.602154184
161 RY*(13)C6 176 0.000018264 - 2.141631123
162 RY*(14)C6 177 0.000000179 - 2.587278462
163 RY*(15)C6 178 0.000000049 - 2.819836280
164 RY*(16)C6 179 0.000000058 - 2.075369127
165 RY*(17)C6 180 0.000000481 - 20.068078940
166 RY*(18)C6 181 0.000001024 - 0.460778328
167 RY*(19)C6 182 0.000001945 - 3.059022913
168 RY*(20)C6 183 0.000002527 - 3.290518572
169 RY*(21)C6 184 0.000008685 - 1.063236248
170 RY*(22)C6 185 0.000000827 - 3.346157249
171 RY*(1)H7 186 0.000819909 - 1.115292060
172 RY*(2)H7 187 0.000221253 - 1.901433798
173 RY*(3)H7 188 0.000189499 - 2.161894130
174 RY*(4)H7 189 0.000070086 - 2.534332590
175 RY*(5)H7 190 0.000033007 - 2.606662937
176 RY*(1)Br8 191 0.003106954 - 0.598039065
177 RY*(2)Br8 192 0.001333581 - 0.638133704
178 RY*(3)Br8 193 0.000726761 - 0.555769130
179 RY*(4)Br8 194 0.000232126 - 0.705911115
180 RY*(5)Br8 195 0.000121537 - 0.408788487
181 RY*(6)Br8 196 0.000120100 - 0.544908912
182 RY*(7)Br8 197 0.000052643 - 1.059408377
183 RY*(8)Br8 198 0.000021977 - 1.569630437
184 RY*(9)Br8 199 0.000010168 - 2.719244263
185 RY*(10)Br8 200 0.000000001 - 285.078752433
186 RY*(11)Br8 201 0.000001120 - 14.861219519
187 RY*(12)Br8 202 0.000000022 - 104.736534193
188 RY*(13)Br8 203 0.000003015 - 2.078509464
189 RY*(14)Br8 204 0.000000185 - 12.037340457
190 RY*(15)Br8 205 0.000000001 - 285.077062261
191 RY*(16)Br8 206 0.000000000 - 954.925172926
192 RY*(17)Br8 207 0.000002569 - 0.501121313
193 RY*(18)Br8 208 0.000000058 - 12.054592474
194 RY*(19)Br8 209 0.000000718 - 11.861186295
195 RY*(20)Br8 210 0.000000004 - 285.070134584
196 RY*(21)Br8 211 0.000007092 - 0.603782011
197 RY*(22)Br8 212 0.000000023 - 1.812318788
198 RY*(23)Br8 213 0.000000100 - 6.162248490
199 RY*(24)Br8 214 0.000007585 - 0.442241709
200 RY*(25)Br8 215 0.000001526 - 1.732501841
201 RY*(26)Br8 216 0.000000341 - 6.228337189
202 RY*(27)Br8 217 0.000009328 - 0.794692046
203 RY*(28)Br8 218 0.000008012 - 1.742451168
204 RY*(29)Br8 219 0.000000730 - 6.334299910
205 RY*(30)Br8 220 0.000003145 - 0.808521632
206 RY*(31)Br8 221 0.000000403 - 1.693502597
207 RY*(32)Br8 222 0.000000199 - 6.198536558
208 RY*(33)Br8 223 0.000001296 - 1.843520037
209 RY*(34)Br8 224 0.000001099 - 2.099124176
210 RY*(35)Br8 225 0.000000904 - 5.959504203
211 RY*(1)H9 226 0.000819909 - 1.115292060
212 RY*(2)H9 227 0.000221253 - 1.901433798
213 RY*(3)H9 228 0.000189499 - 2.161894129
214 RY*(4)H9 229 0.000070086 - 2.534332590
215 RY*(5)H9 230 0.000033007 - 2.606662938
216 RY*(1)H10 231 0.000557876 - 1.056206149
217 RY*(2)H10 232 0.000200999 - 1.902298568
218 RY*(3)H10 233 0.000166031 - 2.152299688
219 RY*(4)H10 234 0.000059486 - 2.531743744
220 RY*(5)H10 235 0.000037994 - 2.660715192
221 RY*(1)H11 236 0.000474103 - 1.155574246
222 RY*(2)H11 237 0.000207963 - 1.908179697
223 RY*(3)H11 238 0.000166661 - 2.146418539
224 RY*(4)H11 239 0.000054008 - 2.540041087
225 RY*(5)H11 240 0.000033461 - 2.603978543
226 RY*(1)H12 241 0.000557876 - 1.056206149
227 RY*(2)H12 242 0.000200999 - 1.902298568
228 RY*(3)H12 243 0.000166031 - 2.152299688
229 RY*(4)H12 244 0.000059486 - 2.531743744
230 RY*(5)H12 245 0.000037994 - 2.660715192
231 BD*(1)C1-C2 0.015847914 - 0.560160840
232 BD*(2)C1-C2 0.331388236 - 0.018238732
233 BD*(1)C1-C6 0.017928261 - 0.555567261
234 BD*(1)C1-H12 0.013460563 - 0.422918746
235 BD*(1)C2-C3 0.015847914 - 0.560160840
236 BD*(1)C2-H11 0.013774319 - 0.425557819
237 BD*(1)C3-C4 0.017928261 - 0.555567261
238 BD*(2)C3-C4 0.326178180 - 0.016672096
239 BD*(1)C3-H10 0.013460563 - 0.422918745
240 BD*(1)C4-C5 0.026334874 - 0.553394943
241 BD*(1)C4-H9 0.014534949 - 0.419826418
242 BD*(1)C5-C6 0.026334874 - 0.553394943
243 BD*(2)C5-C6 0.386098847 - 0.005034642
244 BD*(1)C5-Br8 0.037014523 - 0.078557901
245 BD*(1)C6-H7 0.014534949 - 0.419826418

Quote

IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE.