WebMO Job Summary

273853: C4H9OBr, 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 C4H9BrO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2807.28911093 Hartree
Dipole Moment 2.2824 Debye
Server class (274797)
CPU time 205.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 15.5748345 0.51952055779
b 0.5343154 0.01782284330
c 0.5233180 0.01745600952

Partial Charges

Atom Symbol Charge
1 C -0.349464  
2 C -0.108683  
3 C -0.145720  
4 C -0.130586  
5 O -0.428810  
6 H 0.262893  
7 H 0.104192  
8 H 0.104192  
9 H 0.115411  
10 H 0.115411  
11 H 0.120386  
12 H 0.120386  
13 Br -0.084058  
14 H 0.152225  
15 H 0.152225  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -482.80422
2 - 2 - -62.45863
3 - 2 - -56.27838
4 - 2 - -56.27454
5 - 2 - -56.27451
6 - 2 - -19.13328
7 - 2 - -10.23134
8 - 2 - -10.22777
9 - 2 - -10.18851
10 - 2 - -10.18055
11 - 2 - -8.67726
12 - 2 - -6.50816
13 - 2 - -6.49583
14 - 2 - -6.49573
15 - 2 - -2.61841
16 - 2 - -2.61493
17 - 2 - -2.61483
18 - 2 - -2.60504
19 - 2 - -2.60503
20 - 2 - -1.03266
21 - 2 - -0.8344
22 - 2 - -0.78365
23 - 2 - -0.71491
24 - 2 - -0.63229
25 - 2 - -0.60342
26 - 2 - -0.52677
27 - 2 - -0.50648
28 - 2 - -0.46663
29 - 2 - -0.44382
30 - 2 - -0.41908
31 - 2 - -0.40011
32 - 2 - -0.3884
33 - 2 - -0.3551
34 - 2 - -0.3533
35 - 2 - -0.34307
36 - 2 - -0.28968
37 - 2 - -0.28027
38 - 2 - -0.27945
39 - 0 - -0.02298
40 - 0 - -0.00647
41 - 0 - 0.00492
42 - 0 - 0.01958
43 - 0 - 0.02334
44 - 0 - 0.03252
45 - 0 - 0.04957
46 - 0 - 0.0527
47 - 0 - 0.05611
48 - 0 - 0.06647
49 - 0 - 0.07043
50 - 0 - 0.08274
51 - 0 - 0.09029
52 - 0 - 0.09179
53 - 0 - 0.10147
54 - 0 - 0.10899
55 - 0 - 0.13084
56 - 0 - 0.1426
57 - 0 - 0.14989
58 - 0 - 0.15736
59 - 0 - 0.16028
60 - 0 - 0.16902
61 - 0 - 0.17318
62 - 0 - 0.17899
63 - 0 - 0.1801
64 - 0 - 0.20227
65 - 0 - 0.21427
66 - 0 - 0.21871
67 - 0 - 0.23098
68 - 0 - 0.23975
69 - 0 - 0.24497
70 - 0 - 0.24998
71 - 0 - 0.26501
72 - 0 - 0.27144
73 - 0 - 0.27661
74 - 0 - 0.30239
75 - 0 - 0.33241
76 - 0 - 0.33331
77 - 0 - 0.34897
78 - 0 - 0.35229
79 - 0 - 0.37321
80 - 0 - 0.38673
81 - 0 - 0.39609
82 - 0 - 0.39673
83 - 0 - 0.40746
84 - 0 - 0.41087
85 - 0 - 0.43115
86 - 0 - 0.45801
87 - 0 - 0.47442
88 - 0 - 0.49765
89 - 0 - 0.51216
90 - 0 - 0.51682
91 - 0 - 0.53049
92 - 0 - 0.54391
93 - 0 - 0.56982
94 - 0 - 0.57372
95 - 0 - 0.58352
96 - 0 - 0.6061
97 - 0 - 0.61293
98 - 0 - 0.61733
99 - 0 - 0.63919
100 - 0 - 0.67162
101 - 0 - 0.6729
102 - 0 - 0.68291
103 - 0 - 0.69381
104 - 0 - 0.71709
105 - 0 - 0.72956
106 - 0 - 0.7485
107 - 0 - 0.77983
108 - 0 - 0.78472
109 - 0 - 0.85851
110 - 0 - 0.87188
111 - 0 - 0.87437
112 - 0 - 0.89352
113 - 0 - 0.91477
114 - 0 - 0.96386
115 - 0 - 0.96577
116 - 0 - 1.00794
117 - 0 - 1.01156
118 - 0 - 1.04071
119 - 0 - 1.04798
120 - 0 - 1.06726
121 - 0 - 1.06874
122 - 0 - 1.1487
123 - 0 - 1.16206
124 - 0 - 1.19583
125 - 0 - 1.22218
126 - 0 - 1.23598
127 - 0 - 1.24731
128 - 0 - 1.25198
129 - 0 - 1.32826
130 - 0 - 1.34988
131 - 0 - 1.36554
132 - 0 - 1.3767
133 - 0 - 1.42652
134 - 0 - 1.48294
135 - 0 - 1.52839
136 - 0 - 1.53272
137 - 0 - 1.59545
138 - 0 - 1.61997
139 - 0 - 1.68337
140 - 0 - 1.69588
141 - 0 - 1.70756
142 - 0 - 1.76076
143 - 0 - 1.79843
144 - 0 - 1.81039
145 - 0 - 1.84405
146 - 0 - 1.86614
147 - 0 - 1.86999
148 - 0 - 1.91556
149 - 0 - 1.91655
150 - 0 - 1.9444
151 - 0 - 1.96613
152 - 0 - 2.01165
153 - 0 - 2.04889
154 - 0 - 2.06621
155 - 0 - 2.09839
156 - 0 - 2.10501
157 - 0 - 2.14418
158 - 0 - 2.17776
159 - 0 - 2.19147
160 - 0 - 2.20368
161 - 0 - 2.22179
162 - 0 - 2.22298
163 - 0 - 2.24637
164 - 0 - 2.29936
165 - 0 - 2.31501
166 - 0 - 2.31797
167 - 0 - 2.3551
168 - 0 - 2.37556
169 - 0 - 2.39335
170 - 0 - 2.44319
171 - 0 - 2.45949
172 - 0 - 2.47345
173 - 0 - 2.58723
174 - 0 - 2.62246
175 - 0 - 2.62669
176 - 0 - 2.68689
177 - 0 - 2.68791
178 - 0 - 2.71485
179 - 0 - 2.75296
180 - 0 - 2.82355
181 - 0 - 2.85663
182 - 0 - 2.90414
183 - 0 - 2.97938
184 - 0 - 2.98168
185 - 0 - 3.03996
186 - 0 - 3.13039
187 - 0 - 3.20991
188 - 0 - 3.25044
189 - 0 - 3.27682
190 - 0 - 3.29512
191 - 0 - 3.32799
192 - 0 - 3.3645
193 - 0 - 3.37427
194 - 0 - 3.43875
195 - 0 - 3.46419
196 - 0 - 3.4823
197 - 0 - 3.49644
198 - 0 - 3.54077
199 - 0 - 3.56301
200 - 0 - 3.56926
201 - 0 - 3.57414
202 - 0 - 3.60079
203 - 0 - 3.61858
204 - 0 - 3.63893
205 - 0 - 3.65602
206 - 0 - 3.75769
207 - 0 - 3.94349
208 - 0 - 3.98188
209 - 0 - 4.16345
210 - 0 - 4.19643
211 - 0 - 4.21568
212 - 0 - 4.29425
213 - 0 - 4.36925
214 - 0 - 4.4549
215 - 0 - 4.5245
216 - 0 - 5.01285
217 - 0 - 5.38218
218 - 0 - 5.80167
219 - 0 - 6.20805
220 - 0 - 6.22972
221 - 0 - 6.2753
222 - 0 - 6.31116
223 - 0 - 6.36257
224 - 0 - 6.80249
225 - 0 - 6.87188
226 - 0 - 6.98423
227 - 0 - 7.01424
228 - 0 - 7.15074
229 - 0 - 7.32228
230 - 0 - 7.5708
231 - 0 - 7.60047
232 - 0 - 7.73475
233 - 0 - 23.84741
234 - 0 - 23.87414
235 - 0 - 23.97668
236 - 0 - 23.99848
237 - 0 - 48.02032
238 - 0 - 49.94129
239 - 0 - 289.77996
240 - 0 - 289.80938
241 - 0 - 289.98129102
242 - 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 -0.39086  
2 C -0.41131  
3 C -0.40079  
4 C -0.01431  
5 O -0.74296  
6 H 0.46189  
7 H 0.15344  
8 H 0.15344  
9 H 0.20175  
10 H 0.20175  
11 H 0.20439  
12 H 0.20439  
13 Br -0.03383  
14 H 0.20650  
15 H 0.20650  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999107342 - -10.105241350
2 C1 Val(2S) 1.116304401 - -0.337004470
3 C1 Ryd(3S) 0.002243268 - 0.417680717
4 C1 Ryd(4S) 0.000745112 - 0.920818044
5 C1 Ryd(5S) 0.000005340 - 23.481068598
6 C1 Val(2p) 1.026565712 - -0.158479813
7 C1 Ryd(4p) 0.002486990 - 0.642084360
8 C1 Ryd(3p) 0.000480648 - 0.488827573
9 C1 Ryd(5p) 0.000077597 - 2.788281736
10 C1 Val(2p) 1.005996633 - -0.147618495
11 C1 Ryd(4p) 0.002470623 - 0.601270005
12 C1 Ryd(3p) 0.000963473 - 0.468242011
13 C1 Ryd(5p) 0.000129182 - 2.960097657
14 C1 Val(2p) 1.220415531 - -0.124160398
15 C1 Ryd(4p) 0.001615865 - 0.578229516
16 C1 Ryd(3p) 0.000545633 - 0.493740187
17 C1 Ryd(5p) 0.000105085 - 2.918636580
18 C1 Ryd(3d) 0.002427725 - 1.218054485
19 C1 Ryd(4d) 0.000148056 - 3.426658746
20 C1 Ryd(3d) 0.002435994 - 1.238091277
21 C1 Ryd(4d) 0.000129738 - 3.472320150
22 C1 Ryd(3d) 0.000972455 - 1.059162766
23 C1 Ryd(4d) 0.000159928 - 3.209472902
24 C1 Ryd(3d) 0.001594258 - 1.188939861
25 C1 Ryd(4d) 0.000098085 - 3.359120664
26 C1 Ryd(3d) 0.002532160 - 1.184053141
27 C1 Ryd(4d) 0.000098546 - 3.394290012
28 C2 Cor(1S) 1.999236636 - -10.044244510
29 C2 Val(2S) 1.027056630 - -0.250529438
30 C2 Ryd(3S) 0.003333195 - 0.734901745
31 C2 Ryd(4S) 0.000597128 - 0.961363264
32 C2 Ryd(5S) 0.000001675 - 23.174026252
33 C2 Val(2p) 1.122002536 - -0.107783835
34 C2 Ryd(4p) 0.001906324 - 0.467443054
35 C2 Ryd(3p) 0.000245571 - 0.392628638
36 C2 Ryd(5p) 0.000118182 - 3.201971560
37 C2 Val(2p) 1.032661702 - -0.107524131
38 C2 Ryd(4p) 0.003086294 - 0.587540007
39 C2 Ryd(3p) 0.000718097 - 0.548692943
40 C2 Ryd(5p) 0.000190330 - 3.206602509
41 C2 Val(2p) 1.210151579 - -0.102972102
42 C2 Ryd(4p) 0.003425338 - 0.620034660
43 C2 Ryd(3p) 0.000492979 - 0.277921436
44 C2 Ryd(5p) 0.000021411 - 3.260390457
45 C2 Ryd(3d) 0.001242422 - 1.688086727
46 C2 Ryd(4d) 0.000128839 - 3.319156033
47 C2 Ryd(3d) 0.001582700 - 1.655564116
48 C2 Ryd(4d) 0.000091975 - 3.262614583
49 C2 Ryd(3d) 0.000182966 - 1.483923051
50 C2 Ryd(4d) 0.000353190 - 2.865982398
51 C2 Ryd(3d) 0.000469039 - 1.617031256
52 C2 Ryd(4d) 0.000424590 - 3.203701226
53 C2 Ryd(3d) 0.001534923 - 1.637726949
54 C2 Ryd(4d) 0.000050239 - 3.126087790
55 C3 Cor(1S) 1.999263303 - -10.040191258
56 C3 Val(2S) 1.033747392 - -0.247290894
57 C3 Ryd(3S) 0.003130941 - 0.737202160
58 C3 Ryd(4S) 0.000863243 - 0.827949992
59 C3 Ryd(5S) 0.000001497 - 23.297146249
60 C3 Val(2p) 1.112202674 - -0.098208169
61 C3 Ryd(4p) 0.002631499 - 0.538582911
62 C3 Ryd(3p) 0.000273573 - 0.369436814
63 C3 Ryd(5p) 0.000135580 - 3.181926956
64 C3 Val(2p) 1.029528102 - -0.095968884
65 C3 Ryd(4p) 0.003675136 - 0.657511325
66 C3 Ryd(3p) 0.000907602 - 0.458459815
67 C3 Ryd(5p) 0.000142902 - 3.232139856
68 C3 Val(2p) 1.206376650 - -0.097764147
69 C3 Ryd(4p) 0.002314333 - 0.645419316
70 C3 Ryd(3p) 0.000324170 - 0.264570182
71 C3 Ryd(5p) 0.000027010 - 3.243825837
72 C3 Ryd(3d) 0.000763940 - 1.772611371
73 C3 Ryd(4d) 0.000211425 - 3.279113822
74 C3 Ryd(3d) 0.001448849 - 1.745227625
75 C3 Ryd(4d) 0.000105995 - 3.205388554
76 C3 Ryd(3d) 0.000259385 - 1.588237125
77 C3 Ryd(4d) 0.000215609 - 2.770170244
78 C3 Ryd(3d) 0.000512745 - 1.731194114
79 C3 Ryd(4d) 0.000457272 - 3.176704073
80 C3 Ryd(3d) 0.001205913 - 1.728945345
81 C3 Ryd(4d) 0.000059519 - 3.064870417
82 C4 Cor(1S) 1.999207569 - -10.102664218
83 C4 Val(2S) 1.006525454 - -0.252209840
84 C4 Ryd(4S) 0.005710206 - 0.793478491
85 C4 Ryd(3S) 0.000510116 - 0.679431460
86 C4 Ryd(5S) 0.000008277 - 23.186612901
87 C4 Val(2p) 0.889585942 - -0.089854105
88 C4 Ryd(4p) 0.003414954 - 0.649898002
89 C4 Ryd(3p) 0.000296652 - 0.261799694
90 C4 Ryd(5p) 0.000254650 - 3.034780589
91 C4 Val(2p) 0.932405968 - -0.096727074
92 C4 Ryd(4p) 0.001414196 - 0.691332439
93 C4 Ryd(3p) 0.000717862 - 0.290878425
94 C4 Ryd(5p) 0.000149663 - 2.831871260
95 C4 Val(2p) 1.164663109 - -0.100676076
96 C4 Ryd(4p) 0.001355369 - 0.719560127
97 C4 Ryd(3p) 0.000249655 - 0.246895557
98 C4 Ryd(5p) 0.000128581 - 2.999116444
99 C4 Ryd(3d) 0.001367309 - 1.940134752
100 C4 Ryd(4d) 0.000448679 - 3.022029148
101 C4 Ryd(3d) 0.001771598 - 1.872877640
102 C4 Ryd(4d) 0.000090351 - 2.942536795
103 C4 Ryd(3d) 0.000994874 - 1.659348862
104 C4 Ryd(4d) 0.000210306 - 2.624745667
105 C4 Ryd(3d) 0.001464298 - 1.869863505
106 C4 Ryd(4d) 0.000266894 - 2.943132036
107 C4 Ryd(3d) 0.000993565 - 1.895534005
108 C4 Ryd(4d) 0.000102519 - 2.954117875
109 O5 Cor(1S) 1.999779830 - -18.931768549
110 O5 Val(2S) 1.685516325 - -0.906551989
111 O5 Ryd(3S) 0.000769832 - 1.000152029
112 O5 Ryd(4S) 0.000246072 - 2.052255968
113 O5 Ryd(5S) 0.000000119 - 49.399993651
114 O5 Val(2p) 1.638107939 - -0.309698523
115 O5 Ryd(3p) 0.001003080 - 0.521392687
116 O5 Ryd(4p) 0.000235877 - 0.909777486
117 O5 Ryd(5p) 0.000038000 - 5.040645063
118 O5 Val(2p) 1.446768269 - -0.282483741
119 O5 Ryd(3p) 0.003085300 - 0.713346891
120 O5 Ryd(4p) 0.000119408 - 0.967792498
121 O5 Ryd(5p) 0.000012459 - 5.368498845
122 O5 Val(2p) 1.959256419 - -0.308425161
123 O5 Ryd(3p) 0.002563720 - 0.515911729
124 O5 Ryd(4p) 0.000072162 - 0.909212754
125 O5 Ryd(5p) 0.000011904 - 4.919378222
126 O5 Ryd(3d) 0.001071523 - 2.364474670
127 O5 Ryd(4d) 0.000045050 - 7.139371845
128 O5 Ryd(3d) 0.001236561 - 2.045451181
129 O5 Ryd(4d) 0.000013631 - 6.839067738
130 O5 Ryd(3d) 0.000351486 - 1.975577846
131 O5 Ryd(4d) 0.000022362 - 6.731922972
132 O5 Ryd(3d) 0.001260019 - 2.389196305
133 O5 Ryd(4d) 0.000054673 - 7.078084589
134 O5 Ryd(3d) 0.001302511 - 2.131356826
135 O5 Ryd(4d) 0.000010740 - 6.834478349
136 H6 Val(1S) 0.533891979 - 0.110048160
137 H6 Ryd(2S) 0.000841966 - 0.681047363
138 H6 Ryd(3S) 0.000322509 - 1.979370591
139 H6 Ryd(2p) 0.000813141 - 1.838902635
140 H6 Ryd(2p) 0.000631741 - 2.670625548
141 H6 Ryd(2p) 0.001610175 - 1.650944874
142 H7 Val(1S) 0.844255284 - -0.002938303
143 H7 Ryd(2S) 0.001621697 - 0.640348812
144 H7 Ryd(3S) 0.000112596 - 2.188996821
145 H7 Ryd(2p) 0.000165085 - 2.338449264
146 H7 Ryd(2p) 0.000130655 - 2.127295475
147 H7 Ryd(2p) 0.000276317 - 2.523303998
148 H8 Val(1S) 0.844255284 - -0.002938303
149 H8 Ryd(2S) 0.001621697 - 0.640348812
150 H8 Ryd(3S) 0.000112596 - 2.188996821
151 H8 Ryd(2p) 0.000165085 - 2.338449264
152 H8 Ryd(2p) 0.000130655 - 2.127295475
153 H8 Ryd(2p) 0.000276317 - 2.523303998
154 H9 Val(1S) 0.795917460 - 0.027859877
155 H9 Ryd(2S) 0.001613361 - 0.800497014
156 H9 Ryd(3S) 0.000143104 - 2.077948386
157 H9 Ryd(2p) 0.000200679 - 2.412296288
158 H9 Ryd(2p) 0.000139670 - 2.217825832
159 H9 Ryd(2p) 0.000233062 - 2.544281892
160 H10 Val(1S) 0.795917460 - 0.027859877
161 H10 Ryd(2S) 0.001613361 - 0.800497014
162 H10 Ryd(3S) 0.000143104 - 2.077948386
163 H10 Ryd(2p) 0.000200679 - 2.412296288
164 H10 Ryd(2p) 0.000139670 - 2.217825832
165 H10 Ryd(2p) 0.000233062 - 2.544281892
166 H11 Val(1S) 0.793256357 - 0.024941816
167 H11 Ryd(2S) 0.001648507 - 0.791313583
168 H11 Ryd(3S) 0.000138940 - 2.086989018
169 H11 Ryd(2p) 0.000196095 - 2.410082270
170 H11 Ryd(2p) 0.000150899 - 2.189210509
171 H11 Ryd(2p) 0.000220617 - 2.537862862
172 H12 Val(1S) 0.793256357 - 0.024941816
173 H12 Ryd(2S) 0.001648507 - 0.791313583
174 H12 Ryd(3S) 0.000138940 - 2.086989018
175 H12 Ryd(2p) 0.000196095 - 2.410082270
176 H12 Ryd(2p) 0.000150899 - 2.189210509
177 H12 Ryd(2p) 0.000220617 - 2.537862862
178 Br13 Cor(1S) 1.999999998 - -481.602498408
179 Br13 Cor(2S) 1.999999916 - -60.601318896
180 Br13 Cor(3S) 1.999862177 - -11.407212726
181 Br13 Val(4S) 1.894047159 - -0.998915795
182 Br13 Ryd(6S) 0.002017533 - 1.005731844
183 Br13 Ryd(5S) 0.000567288 - 0.328690138
184 Br13 Ryd(7S) 0.000001696 - 14.684879640
185 Br13 Ryd(8S) 0.000000064 - 96.948509757
186 Br13 Ryd(9S) 0.000000000 - 963.534688816
187 Br13 Cor(2p) 1.999999900 - -56.066230348
188 Br13 Cor(3p) 1.999949452 - -6.705494116
189 Br13 Val(4p) 1.504071781 - -0.260270572
190 Br13 Ryd(6p) 0.002254328 - 0.388001586
191 Br13 Ryd(5p) 0.000253108 - 0.278212803
192 Br13 Ryd(7p) 0.000008385 - 3.566411431
193 Br13 Ryd(8p) 0.000000874 - 11.135709186
194 Br13 Ryd(9p) 0.000000004 - 284.669317944
195 Br13 Cor(2p) 1.999999904 - -56.065635921
196 Br13 Cor(3p) 1.999964203 - -6.703934314
197 Br13 Val(4p) 1.639837465 - -0.269079837
198 Br13 Ryd(6p) 0.001914854 - 0.420944215
199 Br13 Ryd(5p) 0.000200304 - 0.285185510
200 Br13 Ryd(7p) 0.000010281 - 3.586759374
201 Br13 Ryd(8p) 0.000001270 - 11.142612032
202 Br13 Ryd(9p) 0.000000003 - 284.669525165
203 Br13 Cor(2p) 1.999999974 - -56.064056679
204 Br13 Cor(3p) 1.999988008 - -6.699739781
205 Br13 Val(4p) 1.982926005 - -0.289130656
206 Br13 Ryd(6p) 0.001048406 - 0.384619254
207 Br13 Ryd(5p) 0.000136193 - 0.299794287
208 Br13 Ryd(7p) 0.000008781 - 3.306867613
209 Br13 Ryd(8p) 0.000000857 - 11.216729409
210 Br13 Ryd(9p) 0.000000001 - 284.666388784
211 Br13 Cor(3d) 1.999802014 - -2.614666040
212 Br13 Ryd(4d) 0.002360928 - 1.035743447
213 Br13 Ryd(5d) 0.000025790 - 2.055236603
214 Br13 Ryd(6d) 0.000001494 - 6.056924572
215 Br13 Cor(3d) 1.999967864 - -2.610648809
216 Br13 Ryd(4d) 0.000755783 - 0.786676157
217 Br13 Ryd(5d) 0.000029112 - 1.895120587
218 Br13 Ryd(6d) 0.000000971 - 6.019376298
219 Br13 Cor(3d) 1.999973885 - -2.609083431
220 Br13 Ryd(4d) 0.000331358 - 0.724528544
221 Br13 Ryd(5d) 0.000075170 - 1.845681026
222 Br13 Ryd(6d) 0.000000557 - 6.026622914
223 Br13 Cor(3d) 1.999944927 - -2.614794156
224 Br13 Ryd(4d) 0.000777885 - 0.890270094
225 Br13 Ryd(5d) 0.000013564 - 2.029733632
226 Br13 Ryd(6d) 0.000001244 - 6.031578954
227 Br13 Cor(3d) 1.999918186 - -2.608176313
228 Br13 Ryd(4d) 0.000767233 - 0.808733902
229 Br13 Ryd(5d) 0.000015904 - 1.897656480
230 Br13 Ryd(6d) 0.000000744 - 6.042521027
231 H14 Val(1S) 0.791103105 - 0.018704017
232 H14 Ryd(2S) 0.001632910 - 0.617772867
233 H14 Ryd(3S) 0.000164353 - 2.197066237
234 H14 Ryd(2p) 0.000164810 - 2.197192200
235 H14 Ryd(2p) 0.000179451 - 2.086459761
236 H14 Ryd(2p) 0.000255831 - 2.512579211
237 H15 Val(1S) 0.791103105 - 0.018704017
238 H15 Ryd(2S) 0.001632910 - 0.617772867
239 H15 Ryd(3S) 0.000164353 - 2.197066237
240 H15 Ryd(2p) 0.000164810 - 2.197192200
241 H15 Ryd(2p) 0.000179451 - 2.086459761
242 H15 Ryd(2p) 0.000255831 - 2.512579211

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(33.19%)p2.01(66.68%)d0.00(0.13%) 1.009169734 - -0.148976745
2 BD(1)C2(C1) 2s(27.88%)p2.58(72.02%)d0.00(0.10%) 0.995438759 - -0.132824166
3 BD(1)C1(Br13) 1s(16.34%)p5.10(83.32%)d0.02(0.34%) 0.943181171 - -0.254217509
4 BD(1)Br13(C1) 13s(11.33%)p7.80(88.38%)d0.03(0.29%) 1.067408428 - -0.278162993
5 BD(1)C1(H14) 1s(25.30%)p2.95(74.57%)d0.00(0.12%) 1.214094598 - -0.174843387
6 BD(1)H14(C1) 14s(99.97%)p0.00(0.03%) 0.791343514 - 0.021692695
7 BD(1)C1(H15) 1s(25.30%)p2.95(74.57%)d0.00(0.12%) 1.214094598 - -0.174843387
8 BD(1)H15(C1) 15s(99.97%)p0.00(0.03%) 0.791343514 - 0.021692695
9 BD(1)C2(C3) 2s(28.07%)p2.56(71.82%)d0.00(0.11%) 1.000502887 - -0.125405581
10 BD(1)C3(C2) 3s(28.06%)p2.56(71.87%)d0.00(0.07%) 0.983504477 - -0.116523324
11 BD(1)C2(H11) 2s(22.10%)p3.52(77.79%)d0.00(0.10%) 1.201855253 - -0.146556676
12 BD(1)H11(C2) 11s(99.97%)p0.00(0.03%) 0.793494148 - 0.027360776
13 BD(1)C2(H12) 2s(22.10%)p3.52(77.79%)d0.00(0.10%) 1.201855253 - -0.146556676
14 BD(1)H12(C2) 12s(99.97%)p0.00(0.03%) 0.793494148 - 0.027360776
15 BD(1)C3(C4) 3s(27.27%)p2.66(72.63%)d0.00(0.09%) 1.008050745 - -0.124576596
16 BD(1)C4(C3) 4s(30.49%)p2.28(69.42%)d0.00(0.08%) 0.989490834 - -0.119161396
17 BD(1)C3(H9) 3s(22.40%)p3.46(77.51%)d0.00(0.09%) 1.198530575 - -0.141127530
18 BD(1)H9(C3) 9s(99.97%)p0.00(0.03%) 0.796173072 - 0.030337211
19 BD(1)C3(H10) 3s(22.40%)p3.46(77.51%)d0.00(0.09%) 1.198530575 - -0.141127530
20 BD(1)H10(C3) 10s(99.97%)p0.00(0.03%) 0.796173072 - 0.030337211
21 BD(1)C4(O5) 4s(22.01%)p3.54(77.82%)d0.01(0.17%) 0.672033726 - -0.097592999
22 BD(1)O5(C4) 5s(29.60%)p2.37(70.29%)d0.00(0.11%) 1.334524069 - -0.452758434
23 BD(1)C4(H7) 4s(23.97%)p3.17(75.94%)d0.00(0.09%) 1.171338555 - -0.151820982
24 BD(1)H7(C4) 7s(99.97%)p0.00(0.03%) 0.844540932 - 0.000096605
25 BD(1)C4(H8) 4s(23.97%)p3.17(75.94%)d0.00(0.09%) 1.171338555 - -0.151820982
26 BD(1)H8(C4) 8s(99.97%)p0.00(0.03%) 0.844540932 - 0.000096605
27 BD(1)O5(H6) 5s(20.48%)p3.88(79.43%)d0.00(0.09%) 1.459100644 - -0.415251561
28 BD(1)H6(O5) 6s(99.88%)p0.00(0.12%) 0.534527928 - 0.118042513
29 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999105900 - -10.105020469
30 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999235625 - -10.044138548
31 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999261498 - -10.039849440
32 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999209122 - -10.102481995
33 CR(1)O5 s(100.00%)p0.00(0.00%) 1.999779228 - -18.931972251
34 CR(1)Br13 s(100.00%) 1.999999998 - -481.602498338
35 CR(2)Br13 s(100.00%) 1.999999916 - -60.601317427
36 CR(3)Br13 s(100.00%)p0.00(0.00%) 1.999861811 - -11.407394394
37 CR(4)Br13 s(0.00%)p1.00(100.00%) 1.999999900 - -56.066230146
38 CR(5)Br13 s(0.00%)p1.00(100.00%) 1.999949327 - -6.705488020
39 CR(6)Br13 s(0.00%)p1.00(100.00%) 1.999999904 - -56.065635815
40 CR(7)Br13 s(0.00%)p1.00(100.00%) 1.999964193 - -6.703903556
41 CR(8)Br13 s(0.00%)p1.00(100.00%) 1.999999974 - -56.064056708
42 CR(9)Br13 s(0.00%)p1.00(100.00%) 1.999987969 - -6.699767647
43 CR(10)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999802867 - -2.614666298
44 CR(11)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999967728 - -2.610649015
45 CR(12)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999973813 - -2.609083568
46 CR(13)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999945008 - -2.614794527
47 CR(14)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999917918 - -2.608176273
48 LP(1)O5 s(49.90%)p1.00(50.06%)d0.00(0.04%) 1.983767756 - -0.624551189
49 LP(2)O5 s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.961612678 - -0.309654422
50 LP(1)Br13 s(88.25%)p0.13(11.74%)d0.00(0.00%) 1.998051094 - -0.944851705
51 LP(2)Br13 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.983507891 - -0.289221404
52 LP(3)Br13 s(0.56%)p99.99(99.43%)d0.01(0.01%) 1.980849700 - -0.292996148
53 RY*(1)C1 s(9.27%)p7.25(67.25%)d2.53(23.48%) 0.003710720 - 0.760273589
54 RY*(2)C1 s(0.00%)p1.00(49.86%)d1.01(50.14%) 0.002422605 - 0.690424359
55 RY*(3)C1 s(0.10%)p99.99(74.13%)d99.99(25.77%) 0.001950018 - 0.839113183
56 RY*(4)C1 s(0.00%)p1.00(42.67%)d1.34(57.33%) 0.001157092 - 1.182556813
57 RY*(5)C1 s(64.91%)p0.39(25.38%)d0.15(9.70%) 0.000665936 - 0.629004533
58 RY*(6)C1 s(48.40%)p0.60(28.80%)d0.47(22.79%) 0.000632824 - 0.893066032
59 RY*(7)C1 s(14.01%)p3.76(52.61%)d2.38(33.38%) 0.000340415 - 1.244142206
60 RY*(8)C1 s(0.00%)p1.00(71.37%)d0.40(28.63%) 0.000148328 - 1.060441786
61 RY*(9)C1 s(31.36%)p0.67(20.95%)d1.52(47.70%) 0.000091675 - 1.025821120
62 RY*(10)C1 s(3.78%)p13.01(49.24%)d12.42(46.98%) 0.000038234 - 1.313957658
63 RY*(11)C1 s(9.32%)p6.13(57.15%)d3.60(33.53%) 0.000004767 - 2.098682808
64 RY*(12)C1 s(1.20%)p56.20(67.56%)d25.98(31.24%) 0.000011714 - 1.114398156
65 RY*(13)C1 s(97.75%)p0.02(2.07%)d0.00(0.18%) 0.000000211 - 22.941807902
66 RY*(14)C1 s(4.97%)p0.58(2.87%)d18.54(92.16%) 0.000005374 - 3.297993503
67 RY*(15)C1 s(2.11%)p29.90(63.18%)d16.42(34.70%) 0.000008970 - 1.026815038
68 RY*(16)C1 s(0.00%)p1.00(14.94%)d5.69(85.06%) 0.000003544 - 2.990570578
69 RY*(17)C1 s(0.00%)p1.00(23.28%)d3.30(76.72%) 0.000004354 - 1.029569048
70 RY*(18)C1 s(0.00%)p1.00(4.75%)d20.07(95.25%) 0.000002595 - 3.034568678
71 RY*(19)C1 s(11.33%)p7.15(80.96%)d0.68(7.72%) 0.000003910 - 2.635633232
72 RY*(20)C1 s(1.21%)p6.28(7.58%)d75.49(91.21%) 0.000002737 - 3.203930957
73 RY*(21)C1 s(0.00%)p1.00(93.30%)d0.07(6.70%) 0.000001641 - 2.976911691
74 RY*(22)C1 s(0.12%)p7.61(0.95%)d99.99(98.93%) 0.000001716 - 3.504855086
75 RY*(1)C2 s(33.50%)p1.73(57.79%)d0.26(8.71%) 0.003506352 - 0.774127249
76 RY*(2)C2 s(0.00%)p1.00(92.40%)d0.08(7.60%) 0.003328714 - 0.780674087
77 RY*(3)C2 s(12.18%)p6.65(81.02%)d0.56(6.80%) 0.002706213 - 0.844591937
78 RY*(4)C2 s(40.76%)p1.11(45.20%)d0.34(14.04%) 0.000903298 - 1.014294633
79 RY*(5)C2 s(16.44%)p3.35(55.02%)d1.74(28.54%) 0.000628294 - 0.795457319
80 RY*(6)C2 s(0.00%)p1.00(21.60%)d3.63(78.40%) 0.000437511 - 1.510268330
81 RY*(7)C2 s(18.34%)p2.72(49.92%)d1.73(31.74%) 0.000299711 - 1.504450002
82 RY*(8)C2 s(31.52%)p1.60(50.51%)d0.57(17.98%) 0.000211570 - 1.701886784
83 RY*(9)C2 s(0.00%)p1.00(46.36%)d1.16(53.64%) 0.000184573 - 1.963288052
84 RY*(10)C2 s(6.39%)p5.52(35.21%)d9.15(58.40%) 0.000087049 - 2.641731804
85 RY*(11)C2 s(4.40%)p11.34(49.88%)d10.39(45.72%) 0.000054207 - 1.238765206
86 RY*(12)C2 s(0.00%)p1.00(26.65%)d2.75(73.35%) 0.000035572 - 1.781252168
87 RY*(13)C2 s(9.42%)p6.18(58.18%)d3.44(32.40%) 0.000023136 - 1.079655689
88 RY*(14)C2 s(1.63%)p8.22(13.41%)d52.11(84.96%) 0.000000827 - 3.183511224
89 RY*(15)C2 s(98.85%)p0.00(0.38%)d0.01(0.76%) 0.000000043 - 22.928635001
90 RY*(16)C2 s(0.00%)p1.00(4.86%)d19.60(95.14%) 0.000001720 - 2.330839866
91 RY*(17)C2 s(0.00%)p1.00(19.49%)d4.13(80.51%) 0.000002099 - 1.822077515
92 RY*(18)C2 s(0.00%)p1.00(88.77%)d0.13(11.23%) 0.000000480 - 3.236265071
93 RY*(19)C2 s(16.24%)p4.66(75.68%)d0.50(8.08%) 0.000001379 - 2.346541101
94 RY*(20)C2 s(7.64%)p2.20(16.85%)d9.88(75.50%) 0.000003366 - 2.879166902
95 RY*(21)C2 s(2.28%)p3.46(7.87%)d39.46(89.85%) 0.000001690 - 1.672887296
96 RY*(22)C2 s(0.26%)p13.38(3.49%)d99.99(96.24%) 0.000000915 - 3.245451047
97 RY*(1)C3 s(15.95%)p4.92(78.44%)d0.35(5.61%) 0.004440400 - 0.783783982
98 RY*(2)C3 s(20.04%)p3.56(71.29%)d0.43(8.67%) 0.003073237 - 0.883495709
99 RY*(3)C3 s(0.00%)p1.00(87.58%)d0.14(12.42%) 0.002209241 - 0.833736355
100 RY*(4)C3 s(28.04%)p1.74(48.76%)d0.83(23.20%) 0.001140018 - 0.854513325
101 RY*(5)C3 s(63.90%)p0.47(30.24%)d0.09(5.86%) 0.000947237 - 0.994559871
102 RY*(6)C3 s(23.91%)p2.79(66.82%)d0.39(9.27%) 0.000349589 - 1.216971833
103 RY*(7)C3 s(0.00%)p1.00(25.67%)d2.90(74.33%) 0.000279126 - 1.771808706
104 RY*(8)C3 s(0.00%)p1.00(30.03%)d2.33(69.97%) 0.000151338 - 2.139993656
105 RY*(9)C3 s(0.06%)p99.99(75.36%)d99.99(24.57%) 0.000117276 - 3.160579528
106 RY*(10)C3 s(15.28%)p5.04(76.97%)d0.51(7.75%) 0.000071508 - 0.949679606
107 RY*(11)C3 s(0.00%)p1.00(13.81%)d6.24(86.19%) 0.000036952 - 3.244989143
108 RY*(12)C3 s(1.15%)p22.37(25.68%)d63.75(73.17%) 0.000041218 - 1.953733419
109 RY*(13)C3 s(5.96%)p2.15(12.79%)d13.65(81.26%) 0.000023416 - 1.394050994
110 RY*(14)C3 s(2.06%)p9.92(20.43%)d37.65(77.51%) 0.000016037 - 2.487394614
111 RY*(15)C3 s(99.60%)p0.00(0.32%)d0.00(0.09%) 0.000000039 - 23.151515582
112 RY*(16)C3 s(0.00%)p1.00(3.69%)d26.07(96.31%) 0.000006831 - 1.360173967
113 RY*(17)C3 s(0.00%)p1.00(39.76%)d1.52(60.24%) 0.000000520 - 0.826097509
114 RY*(18)C3 s(0.00%)p1.00(99.58%)d0.00(0.42%) 0.000000140 - 3.284195031
115 RY*(19)C3 s(12.65%)p6.52(82.39%)d0.39(4.96%) 0.000000628 - 2.116502068
116 RY*(20)C3 s(10.42%)p0.52(5.46%)d8.07(84.12%) 0.000002229 - 2.716589836
117 RY*(21)C3 s(0.77%)p3.71(2.86%)d99.99(96.37%) 0.000000493 - 1.985327090
118 RY*(22)C3 s(0.09%)p28.91(2.55%)d99.99(97.37%) 0.000000915 - 3.390723349
119 RY*(1)C4 s(36.97%)p0.93(34.54%)d0.77(28.49%) 0.003069287 - 1.164564786
120 RY*(2)C4 s(9.33%)p7.35(68.55%)d2.37(22.12%) 0.002511501 - 1.011655195
121 RY*(3)C4 s(0.00%)p1.00(12.39%)d7.07(87.61%) 0.001726840 - 1.529124036
122 RY*(4)C4 s(0.00%)p1.00(74.49%)d0.34(25.51%) 0.001213899 - 0.984718627
123 RY*(5)C4 s(20.27%)p1.70(34.38%)d2.24(45.35%) 0.001185688 - 0.992031638
124 RY*(6)C4 s(58.55%)p0.28(16.44%)d0.43(25.02%) 0.000617403 - 1.100165053
125 RY*(7)C4 s(0.87%)p99.99(89.62%)d10.91(9.51%) 0.000299030 - 1.847835568
126 RY*(8)C4 s(0.00%)p1.00(70.56%)d0.42(29.44%) 0.000125145 - 1.098515678
127 RY*(9)C4 s(23.73%)p1.21(28.82%)d2.00(47.45%) 0.000066552 - 1.189616543
128 RY*(10)C4 s(17.26%)p2.94(50.68%)d1.86(32.06%) 0.000048047 - 1.554408303
129 RY*(11)C4 s(1.09%)p70.28(76.47%)d20.62(22.44%) 0.000003111 - 0.581267483
130 RY*(12)C4 s(0.00%)p1.00(85.16%)d0.17(14.84%) 0.000001243 - 3.136140555
131 RY*(13)C4 s(2.97%)p18.29(54.35%)d14.36(42.67%) 0.000002656 - 1.266376704
132 RY*(14)C4 s(10.12%)p2.04(20.67%)d6.84(69.21%) 0.000001144 - 2.599458448
133 RY*(15)C4 s(0.00%)p1.00(35.73%)d1.80(64.27%) 0.000001343 - 1.740585152
134 RY*(16)C4 s(0.00%)p1.00(12.57%)d6.96(87.43%) 0.000001078 - 1.740110671
135 RY*(17)C4 s(6.22%)p14.69(91.38%)d0.39(2.40%) 0.000005821 - 2.567648893
136 RY*(18)C4 s(7.52%)p3.65(27.46%)d8.65(65.03%) 0.000010592 - 1.740146903
137 RY*(19)C4 s(99.45%)p0.00(0.37%)d0.00(0.18%) 0.000000359 - 23.073716830
138 RY*(20)C4 s(3.78%)p0.84(3.18%)d24.64(93.05%) 0.000005121 - 3.263701489
139 RY*(21)C4 s(0.00%)p1.00(9.22%)d9.84(90.78%) 0.000000064 - 2.833866133
140 RY*(22)C4 s(1.44%)p2.67(3.85%)d65.65(94.71%) 0.000001899 - 3.075068027
141 RY*(1)O5 s(0.00%)p1.00(92.22%)d0.08(7.78%) 0.001843821 - 0.713130679
142 RY*(2)O5 s(1.72%)p50.94(87.60%)d6.21(10.68%) 0.001806456 - 0.902225857
143 RY*(3)O5 s(49.46%)p0.95(46.85%)d0.07(3.69%) 0.000336124 - 0.678130208
144 RY*(4)O5 s(19.92%)p1.66(33.02%)d2.36(47.06%) 0.000060255 - 1.754132705
145 RY*(5)O5 s(0.00%)p1.00(51.32%)d0.95(48.68%) 0.000062268 - 1.404107341
146 RY*(6)O5 s(0.08%)p99.99(98.92%)d12.73(1.00%) 0.000003334 - 4.979688085
147 RY*(7)O5 s(0.26%)p99.99(98.14%)d6.29(1.61%) 0.000012722 - 1.121278305
148 RY*(8)O5 s(99.96%)p0.00(0.04%)d0.00(0.01%) 0.000000010 - 49.391724303
149 RY*(9)O5 s(1.09%)p90.60(98.48%)d0.39(0.43%) 0.000000530 - 5.319396488
150 RY*(10)O5 s(95.00%)p0.04(4.06%)d0.01(0.93%) 0.000008150 - 1.953337044
151 RY*(11)O5 s(5.76%)p16.08(92.53%)d0.30(1.71%) 0.000007281 - 0.887611091
152 RY*(12)O5 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000374 - 4.955145406
153 RY*(13)O5 s(4.07%)p3.69(14.99%)d19.90(80.94%) 0.000004486 - 2.016591650
154 RY*(14)O5 s(0.03%)p23.95(0.81%)d99.99(99.16%) 0.000000670 - 7.093309366
155 RY*(15)O5 s(0.00%)p1.00(16.43%)d5.09(83.57%) 0.000000278 - 1.751869568
156 RY*(16)O5 s(0.00%)p1.00(6.57%)d14.22(93.43%) 0.000000283 - 6.540133483
157 RY*(17)O5 s(0.00%)p1.00(32.25%)d2.10(67.75%) 0.000008068 - 1.829628778
158 RY*(18)O5 s(0.00%)p1.00(1.30%)d75.92(98.70%) 0.000000473 - 6.743736448
159 RY*(19)O5 s(21.40%)p0.93(19.90%)d2.74(58.70%) 0.000004690 - 1.918386257
160 RY*(20)O5 s(0.87%)p1.50(1.30%)d99.99(97.83%) 0.000000895 - 6.974747534
161 RY*(21)O5 s(0.07%)p46.89(3.11%)d99.99(96.82%) 0.000009255 - 2.104840984
162 RY*(22)O5 s(0.33%)p1.40(0.47%)d99.99(99.20%) 0.000000471 - 6.809448460
163 RY*(1)H6 s(0.00%)p1.00(100.00%) 0.001610175 - 1.650944874
164 RY*(2)H6 s(48.59%)p1.06(51.41%) 0.000990352 - 1.508606376
165 RY*(3)H6 s(67.24%)p0.49(32.76%) 0.000749524 - 0.924579039
166 RY*(4)H6 s(78.30%)p0.28(21.70%) 0.000231490 - 2.095604435
167 RY*(5)H6 s(5.99%)p15.69(94.01%) 0.000002041 - 2.633161934
168 RY*(1)H7 s(99.15%)p0.01(0.85%) 0.001650480 - 0.653694679
169 RY*(2)H7 s(41.72%)p1.40(58.28%) 0.000164592 - 2.030854685
170 RY*(3)H7 s(35.93%)p1.78(64.07%) 0.000079939 - 2.190023613
171 RY*(4)H7 s(10.05%)p8.95(89.95%) 0.000079085 - 2.354547768
172 RY*(5)H7 s(13.18%)p6.59(86.82%) 0.000046606 - 2.586238717
173 RY*(1)H8 s(99.15%)p0.01(0.85%) 0.001650480 - 0.653694679
174 RY*(2)H8 s(41.72%)p1.40(58.28%) 0.000164592 - 2.030854685
175 RY*(3)H8 s(35.93%)p1.78(64.07%) 0.000079939 - 2.190023613
176 RY*(4)H8 s(10.05%)p8.95(89.95%) 0.000079085 - 2.354547768
177 RY*(5)H8 s(13.18%)p6.59(86.82%) 0.000046606 - 2.586238718
178 RY*(1)H9 s(98.97%)p0.01(1.03%) 0.001635629 - 0.817608622
179 RY*(2)H9 s(63.89%)p0.57(36.11%) 0.000193747 - 2.038127168
180 RY*(3)H9 s(0.07%)p99.99(99.93%) 0.000138592 - 2.200585567
181 RY*(4)H9 s(24.34%)p3.11(75.66%) 0.000052897 - 2.520078303
182 RY*(5)H9 s(12.77%)p6.83(87.23%) 0.000053400 - 2.473972417
183 RY*(1)H10 s(98.97%)p0.01(1.03%) 0.001635629 - 0.817608622
184 RY*(2)H10 s(63.89%)p0.57(36.11%) 0.000193747 - 2.038127168
185 RY*(3)H10 s(0.07%)p99.99(99.93%) 0.000138592 - 2.200585567
186 RY*(4)H10 s(24.34%)p3.11(75.66%) 0.000052897 - 2.520078303
187 RY*(5)H10 s(12.77%)p6.83(87.23%) 0.000053400 - 2.473972417
188 RY*(1)H11 s(98.85%)p0.01(1.15%) 0.001672864 - 0.813433571
189 RY*(2)H11 s(53.54%)p0.87(46.46%) 0.000197441 - 2.041916774
190 RY*(3)H11 s(7.57%)p12.21(92.43%) 0.000138253 - 2.146280153
191 RY*(4)H11 s(30.99%)p2.23(69.01%) 0.000053720 - 2.490617634
192 RY*(5)H11 s(9.08%)p10.02(90.92%) 0.000054987 - 2.520791151
193 RY*(1)H12 s(98.85%)p0.01(1.15%) 0.001672864 - 0.813433571
194 RY*(2)H12 s(53.54%)p0.87(46.46%) 0.000197441 - 2.041916774
195 RY*(3)H12 s(7.57%)p12.21(92.43%) 0.000138253 - 2.146280153
196 RY*(4)H12 s(30.99%)p2.23(69.01%) 0.000053720 - 2.490617634
197 RY*(5)H12 s(9.08%)p10.02(90.92%) 0.000054987 - 2.520791151
198 RY*(1)Br13 s(14.78%)p3.40(50.19%)d2.37(35.03%) 0.001538533 - 0.565199604
199 RY*(2)Br13 s(0.00%)p1.00(43.41%)d1.30(56.59%) 0.001546616 - 0.610084131
200 RY*(3)Br13 s(35.20%)p1.28(45.02%)d0.56(19.77%) 0.000984462 - 0.468099662
201 RY*(4)Br13 s(0.00%)p1.00(23.23%)d3.30(76.77%) 0.000238312 - 0.415674562
202 RY*(5)Br13 s(11.49%)p3.75(43.02%)d3.96(45.50%) 0.000214914 - 0.577650527
203 RY*(6)Br13 s(5.47%)p9.35(51.12%)d7.94(43.42%) 0.000051084 - 0.703579465
204 RY*(7)Br13 s(0.00%)p1.00(57.86%)d0.73(42.14%) 0.000017811 - 0.946908597
205 RY*(8)Br13 s(31.88%)p1.39(44.46%)d0.74(23.66%) 0.000026535 - 0.815714807
206 RY*(9)Br13 s(0.11%)p99.99(99.80%)d0.89(0.10%) 0.000000474 - 11.088575240
207 RY*(10)Br13 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000002 - 284.666624102
208 RY*(11)Br13 s(99.97%)p0.00(0.03%)d0.00(0.01%) 0.000000046 - 97.099496964
209 RY*(12)Br13 s(13.02%)p3.55(46.17%)d3.14(40.82%) 0.000003904 - 0.554550875
210 RY*(13)Br13 s(0.81%)p99.99(95.03%)d5.15(4.17%) 0.000003359 - 3.571416628
211 RY*(14)Br13 s(0.12%)p99.99(99.71%)d1.51(0.18%) 0.000000541 - 11.174788908
212 RY*(15)Br13 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000002 - 284.671274690
213 RY*(16)Br13 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 963.534620940
214 RY*(17)Br13 s(0.00%)p1.00(71.32%)d0.40(28.68%) 0.000001242 - 0.445529458
215 RY*(18)Br13 s(0.00%)p1.00(90.05%)d0.11(9.95%) 0.000000538 - 3.208242737
216 RY*(19)Br13 s(0.00%)p1.00(99.59%)d0.00(0.41%) 0.000000115 - 11.157334782
217 RY*(20)Br13 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 284.647166073
218 RY*(21)Br13 s(75.46%)p0.31(23.05%)d0.02(1.49%) 0.000001838 - 1.065019055
219 RY*(22)Br13 s(1.44%)p1.76(2.52%)d66.84(96.04%) 0.000001588 - 1.994243475
220 RY*(23)Br13 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000000298 - 6.052414609
221 RY*(24)Br13 s(98.76%)p0.01(0.67%)d0.01(0.56%) 0.000000530 - 14.270800427
222 RY*(25)Br13 s(0.00%)p1.00(3.90%)d24.62(96.10%) 0.000000457 - 1.965486173
223 RY*(26)Br13 s(0.00%)p1.00(0.18%)d99.99(99.82%) 0.000000099 - 5.988961837
224 RY*(27)Br13 s(0.76%)p99.99(96.35%)d3.78(2.88%) 0.000004092 - 3.512559803
225 RY*(28)Br13 s(0.00%)p1.00(10.30%)d8.71(89.70%) 0.000000270 - 1.774314636
226 RY*(29)Br13 s(0.00%)p1.00(0.16%)d99.99(99.84%) 0.000000092 - 6.012820873
227 RY*(30)Br13 s(0.51%)p99.55(50.43%)d96.86(49.07%) 0.000003915 - 0.736266649
228 RY*(31)Br13 s(1.00%)p6.74(6.71%)d92.75(92.30%) 0.000002983 - 1.880403511
229 RY*(32)Br13 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000000187 - 6.032841355
230 RY*(33)Br13 s(8.77%)p2.79(24.45%)d7.61(66.78%) 0.000001388 - 0.807822884
231 RY*(34)Br13 s(0.31%)p69.93(21.66%)d99.99(78.03%) 0.000000958 - 1.586505490
232 RY*(35)Br13 s(0.01%)p0.00(0.01%)d1.00(99.99%) 0.000000166 - 6.050996677
233 RY*(1)H14 s(95.98%)p0.04(4.02%) 0.001711435 - 0.695166568
234 RY*(2)H14 s(60.90%)p0.64(39.10%) 0.000207537 - 2.169149667
235 RY*(3)H14 s(22.27%)p3.49(77.73%) 0.000131420 - 1.993869303
236 RY*(4)H14 s(8.68%)p10.52(91.32%) 0.000053974 - 2.341883293
237 RY*(5)H14 s(12.20%)p7.20(87.80%) 0.000052580 - 2.408012765
238 RY*(1)H15 s(95.98%)p0.04(4.02%) 0.001711435 - 0.695166568
239 RY*(2)H15 s(60.90%)p0.64(39.10%) 0.000207537 - 2.169149667
240 RY*(3)H15 s(22.27%)p3.49(77.73%) 0.000131420 - 1.993869304
241 RY*(4)H15 s(8.68%)p10.52(91.32%) 0.000053974 - 2.341883293
242 RY*(5)H15 s(12.20%)p7.20(87.80%) 0.000052580 - 2.408012765

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1139, 1140 1.990110437 - -0.654881240
2 BD(1)C1-Br13 1141, 1142 1.987242844 - -0.577596629
3 BD(1)C1-H14 1143, 1144 1.987430353 - -0.538823244
4 BD(1)C1-H15 1145, 1146 1.987430353 - -0.538823244
5 BD(1)C2-C3 1147, 1148 1.970124681 - -0.614246088
6 BD(1)C2-H11 1149, 1150 1.978238586 - -0.504131967
7 BD(1)C2-H12 1151, 1152 1.978238586 - -0.504131967
8 BD(1)C3-C4 1153, 1154 1.982732087 - -0.623640740
9 BD(1)C3-H9 1155, 1156 1.978180889 - -0.499548237
10 BD(1)C3-H10 1157, 1158 1.978180889 - -0.499548237
11 BD(1)C4-O5 1159, 1160 1.994350789 - -0.822069116
12 BD(1)C4-H7 1161, 1162 1.987356422 - -0.516210792
13 BD(1)C4-H8 1163, 1164 1.987356423 - -0.516210792
14 BD(1)O5-H6 1165, 1166 1.988687980 - -0.722264734
15 CR(1)C1 1167 1.999105900 - -10.105020469
16 CR(1)C2 1168 1.999235625 - -10.044138548
17 CR(1)C3 1169 1.999261498 - -10.039849440
18 CR(1)C4 1170 1.999209122 - -10.102481995
19 CR(1)O5 1171 1.999779228 - -18.931972251
20 CR(1)Br13 1172 1.999999998 - -481.602498338
21 CR(2)Br13 1173 1.999999916 - -60.601317427
22 CR(3)Br13 1174 1.999861811 - -11.407394394
23 CR(4)Br13 1175 1.999999900 - -56.066230146
24 CR(5)Br13 1176 1.999949327 - -6.705488020
25 CR(6)Br13 1177 1.999999904 - -56.065635815
26 CR(7)Br13 1178 1.999964193 - -6.703903556
27 CR(8)Br13 1179 1.999999974 - -56.064056708
28 CR(9)Br13 1180 1.999987969 - -6.699767647
29 CR(10)Br13 1181 1.999802867 - -2.614666298
30 CR(11)Br13 1182 1.999967727 - -2.610649013
31 CR(12)Br13 1183 1.999973813 - -2.609083568
32 CR(13)Br13 1184 1.999945007 - -2.614794526
33 CR(14)Br13 1185 1.999917918 - -2.608176273
34 LP(1)O5 1186 1.983767755 - -0.624551189
35 LP(2)O5 1187 1.961612678 - -0.309654422
36 LP(1)Br13 1188 1.998051094 - -0.944851705
37 LP(2)Br13 1189 1.983507890 - -0.289221404
38 LP(3)Br13 1190 1.980849699 - -0.292996148
39 RY*(1)C1 1191 0.003710720 - 0.760273589
40 RY*(2)C1 1192 0.002422605 - 0.690424359
41 RY*(3)C1 1193 0.001950018 - 0.839113183
42 RY*(4)C1 1194 0.001157092 - 1.182556813
43 RY*(5)C1 1195 0.000665936 - 0.629004533
44 RY*(6)C1 1196 0.000632824 - 0.893066032
45 RY*(7)C1 1197 0.000340415 - 1.244142206
46 RY*(8)C1 1198 0.000148328 - 1.060441786
47 RY*(9)C1 1199 0.000091675 - 1.025821120
48 RY*(10)C1 1200 0.000038234 - 1.313957658
49 RY*(11)C1 1201 0.000004767 - 2.098682808
50 RY*(12)C1 1202 0.000011714 - 1.114398156
51 RY*(13)C1 1203 0.000000211 - 22.941807902
52 RY*(14)C1 1204 0.000005374 - 3.297993503
53 RY*(15)C1 1205 0.000008970 - 1.026815038
54 RY*(16)C1 1206 0.000003544 - 2.990570578
55 RY*(17)C1 1207 0.000004354 - 1.029569048
56 RY*(18)C1 1208 0.000002595 - 3.034568678
57 RY*(19)C1 1209 0.000003910 - 2.635633232
58 RY*(20)C1 1210 0.000002737 - 3.203930957
59 RY*(21)C1 1211 0.000001641 - 2.976911691
60 RY*(22)C1 1212 0.000001716 - 3.504855086
61 RY*(1)C2 1213 0.003506352 - 0.774127249
62 RY*(2)C2 1214 0.003328714 - 0.780674087
63 RY*(3)C2 1215 0.002706213 - 0.844591937
64 RY*(4)C2 1216 0.000903298 - 1.014294633
65 RY*(5)C2 1217 0.000628294 - 0.795457319
66 RY*(6)C2 1218 0.000437511 - 1.510268330
67 RY*(7)C2 1219 0.000299711 - 1.504450002
68 RY*(8)C2 1220 0.000211570 - 1.701886784
69 RY*(9)C2 1221 0.000184573 - 1.963288052
70 RY*(10)C2 1222 0.000087049 - 2.641731804
71 RY*(11)C2 1223 0.000054207 - 1.238765206
72 RY*(12)C2 1224 0.000035572 - 1.781252168
73 RY*(13)C2 1225 0.000023136 - 1.079655689
74 RY*(14)C2 1226 0.000000827 - 3.183511224
75 RY*(15)C2 1227 0.000000043 - 22.928635001
76 RY*(16)C2 1228 0.000001720 - 2.330839866
77 RY*(17)C2 1229 0.000002099 - 1.822077515
78 RY*(18)C2 1230 0.000000480 - 3.236265071
79 RY*(19)C2 1231 0.000001379 - 2.346541101
80 RY*(20)C2 1232 0.000003366 - 2.879166902
81 RY*(21)C2 1233 0.000001690 - 1.672887296
82 RY*(22)C2 1234 0.000000915 - 3.245451047
83 RY*(1)C3 1235 0.004440400 - 0.783783982
84 RY*(2)C3 1236 0.003073237 - 0.883495709
85 RY*(3)C3 1237 0.002209241 - 0.833736355
86 RY*(4)C3 1238 0.001140018 - 0.854513325
87 RY*(5)C3 1239 0.000947237 - 0.994559871
88 RY*(6)C3 1240 0.000349589 - 1.216971833
89 RY*(7)C3 1241 0.000279126 - 1.771808706
90 RY*(8)C3 1242 0.000151338 - 2.139993656
91 RY*(9)C3 1243 0.000117276 - 3.160579528
92 RY*(10)C3 1244 0.000071508 - 0.949679606
93 RY*(11)C3 1245 0.000036952 - 3.244989143
94 RY*(12)C3 1246 0.000041218 - 1.953733419
95 RY*(13)C3 1247 0.000023416 - 1.394050994
96 RY*(14)C3 1248 0.000016037 - 2.487394614
97 RY*(15)C3 1249 0.000000039 - 23.151515582
98 RY*(16)C3 1250 0.000006831 - 1.360173967
99 RY*(17)C3 1251 0.000000520 - 0.826097509
100 RY*(18)C3 1252 0.000000140 - 3.284195031
101 RY*(19)C3 1253 0.000000628 - 2.116502068
102 RY*(20)C3 1254 0.000002229 - 2.716589836
103 RY*(21)C3 1255 0.000000493 - 1.985327090
104 RY*(22)C3 1256 0.000000915 - 3.390723349
105 RY*(1)C4 1257 0.003069287 - 1.164564786
106 RY*(2)C4 1258 0.002511501 - 1.011655195
107 RY*(3)C4 1259 0.001726840 - 1.529124036
108 RY*(4)C4 1260 0.001213899 - 0.984718627
109 RY*(5)C4 1261 0.001185688 - 0.992031638
110 RY*(6)C4 1262 0.000617403 - 1.100165053
111 RY*(7)C4 1263 0.000299030 - 1.847835568
112 RY*(8)C4 1264 0.000125145 - 1.098515678
113 RY*(9)C4 1265 0.000066552 - 1.189616543
114 RY*(10)C4 1266 0.000048047 - 1.554408303
115 RY*(11)C4 1267 0.000003111 - 0.581267483
116 RY*(12)C4 1268 0.000001243 - 3.136140555
117 RY*(13)C4 1269 0.000002656 - 1.266376704
118 RY*(14)C4 1270 0.000001144 - 2.599458448
119 RY*(15)C4 1271 0.000001343 - 1.740585152
120 RY*(16)C4 1272 0.000001078 - 1.740110671
121 RY*(17)C4 1273 0.000005821 - 2.567648893
122 RY*(18)C4 1274 0.000010592 - 1.740146903
123 RY*(19)C4 1275 0.000000359 - 23.073716830
124 RY*(20)C4 1276 0.000005121 - 3.263701489
125 RY*(21)C4 1277 0.000000064 - 2.833866133
126 RY*(22)C4 1278 0.000001899 - 3.075068027
127 RY*(1)O5 1279 0.001843821 - 0.713130679
128 RY*(2)O5 1280 0.001806456 - 0.902225857
129 RY*(3)O5 1281 0.000336124 - 0.678130208
130 RY*(4)O5 1282 0.000060255 - 1.754132705
131 RY*(5)O5 1283 0.000062268 - 1.404107341
132 RY*(6)O5 1284 0.000003334 - 4.979688085
133 RY*(7)O5 1285 0.000012722 - 1.121278305
134 RY*(8)O5 1286 0.000000010 - 49.391724303
135 RY*(9)O5 1287 0.000000530 - 5.319396488
136 RY*(10)O5 1288 0.000008150 - 1.953337044
137 RY*(11)O5 1289 0.000007281 - 0.887611091
138 RY*(12)O5 1290 0.000000374 - 4.955145406
139 RY*(13)O5 1291 0.000004486 - 2.016591650
140 RY*(14)O5 1292 0.000000670 - 7.093309366
141 RY*(15)O5 1293 0.000000278 - 1.751869568
142 RY*(16)O5 1294 0.000000283 - 6.540133483
143 RY*(17)O5 1295 0.000008068 - 1.829628778
144 RY*(18)O5 1296 0.000000473 - 6.743736448
145 RY*(19)O5 1297 0.000004690 - 1.918386257
146 RY*(20)O5 1298 0.000000895 - 6.974747534
147 RY*(21)O5 1299 0.000009255 - 2.104840984
148 RY*(22)O5 1300 0.000000471 - 6.809448460
149 RY*(1)H6 1301 0.001610175 - 1.650944874
150 RY*(2)H6 1302 0.000990352 - 1.508606376
151 RY*(3)H6 1303 0.000749524 - 0.924579039
152 RY*(4)H6 1304 0.000231490 - 2.095604435
153 RY*(5)H6 1305 0.000002041 - 2.633161934
154 RY*(1)H7 1306 0.001650480 - 0.653694679
155 RY*(2)H7 1307 0.000164592 - 2.030854685
156 RY*(3)H7 1308 0.000079939 - 2.190023613
157 RY*(4)H7 1309 0.000079085 - 2.354547768
158 RY*(5)H7 1310 0.000046606 - 2.586238717
159 RY*(1)H8 1311 0.001650480 - 0.653694679
160 RY*(2)H8 1312 0.000164592 - 2.030854685
161 RY*(3)H8 1313 0.000079939 - 2.190023613
162 RY*(4)H8 1314 0.000079085 - 2.354547768
163 RY*(5)H8 1315 0.000046606 - 2.586238718
164 RY*(1)H9 1316 0.001635629 - 0.817608622
165 RY*(2)H9 1317 0.000193747 - 2.038127168
166 RY*(3)H9 1318 0.000138592 - 2.200585567
167 RY*(4)H9 1319 0.000052897 - 2.520078303
168 RY*(5)H9 1320 0.000053400 - 2.473972417
169 RY*(1)H10 1321 0.001635629 - 0.817608622
170 RY*(2)H10 1322 0.000193747 - 2.038127168
171 RY*(3)H10 1323 0.000138592 - 2.200585567
172 RY*(4)H10 1324 0.000052897 - 2.520078303
173 RY*(5)H10 1325 0.000053400 - 2.473972417
174 RY*(1)H11 1326 0.001672864 - 0.813433571
175 RY*(2)H11 1327 0.000197441 - 2.041916774
176 RY*(3)H11 1328 0.000138253 - 2.146280153
177 RY*(4)H11 1329 0.000053720 - 2.490617634
178 RY*(5)H11 1330 0.000054987 - 2.520791151
179 RY*(1)H12 1331 0.001672864 - 0.813433571
180 RY*(2)H12 1332 0.000197441 - 2.041916774
181 RY*(3)H12 1333 0.000138253 - 2.146280153
182 RY*(4)H12 1334 0.000053720 - 2.490617634
183 RY*(5)H12 1335 0.000054987 - 2.520791151
184 RY*(1)Br13 1336 0.001538533 - 0.565199604
185 RY*(2)Br13 1337 0.001546616 - 0.610084131
186 RY*(3)Br13 1338 0.000984462 - 0.468099662
187 RY*(4)Br13 1339 0.000238312 - 0.415674562
188 RY*(5)Br13 1340 0.000214914 - 0.577650527
189 RY*(6)Br13 1341 0.000051084 - 0.703579465
190 RY*(7)Br13 1342 0.000017811 - 0.946908597
191 RY*(8)Br13 1343 0.000026535 - 0.815714807
192 RY*(9)Br13 1344 0.000000474 - 11.088575240
193 RY*(10)Br13 1345 0.000000002 - 284.666624102
194 RY*(11)Br13 1346 0.000000046 - 97.099496964
195 RY*(12)Br13 1347 0.000003904 - 0.554550875
196 RY*(13)Br13 1348 0.000003359 - 3.571416628
197 RY*(14)Br13 1349 0.000000541 - 11.174788908
198 RY*(15)Br13 1350 0.000000002 - 284.671274690
199 RY*(16)Br13 1351 0.000000000 - 963.534620940
200 RY*(17)Br13 1352 0.000001242 - 0.445529458
201 RY*(18)Br13 1353 0.000000538 - 3.208242737
202 RY*(19)Br13 1354 0.000000115 - 11.157334782
203 RY*(20)Br13 1355 0.000000001 - 284.647166073
204 RY*(21)Br13 1356 0.000001838 - 1.065019055
205 RY*(22)Br13 1357 0.000001588 - 1.994243475
206 RY*(23)Br13 1358 0.000000298 - 6.052414609
207 RY*(24)Br13 1359 0.000000530 - 14.270800427
208 RY*(25)Br13 1360 0.000000457 - 1.965486173
209 RY*(26)Br13 1361 0.000000099 - 5.988961837
210 RY*(27)Br13 1362 0.000004092 - 3.512559803
211 RY*(28)Br13 1363 0.000000270 - 1.774314636
212 RY*(29)Br13 1364 0.000000092 - 6.012820873
213 RY*(30)Br13 1365 0.000003915 - 0.736266649
214 RY*(31)Br13 1366 0.000002983 - 1.880403511
215 RY*(32)Br13 1367 0.000000187 - 6.032841355
216 RY*(33)Br13 1368 0.000001388 - 0.807822884
217 RY*(34)Br13 1369 0.000000958 - 1.586505490
218 RY*(35)Br13 1370 0.000000166 - 6.050996677
219 RY*(1)H14 1371 0.001711435 - 0.695166568
220 RY*(2)H14 1372 0.000207537 - 2.169149667
221 RY*(3)H14 1373 0.000131420 - 1.993869303
222 RY*(4)H14 1374 0.000053974 - 2.341883293
223 RY*(5)H14 1375 0.000052580 - 2.408012765
224 RY*(1)H15 1376 0.001711435 - 0.695166568
225 RY*(2)H15 1377 0.000207537 - 2.169149667
226 RY*(3)H15 1378 0.000131420 - 1.993869304
227 RY*(4)H15 1379 0.000053974 - 2.341883293
228 RY*(5)H15 1380 0.000052580 - 2.408012765
229 BD*(1)C1-C2 0.014498055 - 0.373080329
230 BD*(1)C1-Br13 0.023346754 - 0.045216127
231 BD*(1)C1-H14 0.018007759 - 0.385672553
232 BD*(1)C1-H15 0.018007759 - 0.385672553
233 BD*(1)C2-C3 0.013882681 - 0.372317183
234 BD*(1)C2-H11 0.017110815 - 0.384936067
235 BD*(1)C2-H12 0.017110815 - 0.384936067
236 BD*(1)C3-C4 0.014809491 - 0.379902747
237 BD*(1)C3-H9 0.016522758 - 0.388757918
238 BD*(1)C3-H10 0.016522758 - 0.388757918
239 BD*(1)C4-O5 0.012207005 - 0.271717683
240 BD*(1)C4-H7 0.028523064 - 0.364486415
241 BD*(1)C4-H8 0.028523064 - 0.364486415
242 BD*(1)O5-H6 0.004940591 - 0.425055686

Quote

EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND