WebMO Job Summary

262345: C6H5MgBr phenylmagnesium bromide, 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 C6H5BrMg
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -3006.02969535 Hartree
Dipole Moment 2.1942 Debye
Server class (263290)
CPU time 223.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.7686021 0.19241985400
b 0.3506542 0.01169656510
c 0.3305605 0.01102631141

Partial Charges

Atom Symbol Charge
1 C -0.208481  
2 C -0.060782  
3 C -0.208481  
4 C -0.296465  
5 C 0.721415  
6 C -0.296465  
7 H 0.072435  
8 Mg 0.527716  
9 Br -0.570686  
10 H 0.072435  
11 H 0.082396  
12 H 0.082568  
13 H 0.082396  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -482.78324
2 A1 2 - -62.43839
3 A1 2 - -56.2562
4 B2 2 - -56.25516
5 B1 2 - -56.25513
6 A1 2 - -46.82644
7 B2 2 - -10.17827
8 A1 2 - -10.17826
9 A1 2 - -10.17793
10 B2 2 - -10.17623
11 A1 2 - -10.17614
12 A1 2 - -10.16142
13 A1 2 - -8.65719
14 A1 2 - -6.48261
15 B2 2 - -6.47862
16 B1 2 - -6.47856
17 A1 2 - -3.13106
18 A1 2 - -2.59399
19 B2 2 - -2.59276
20 B1 2 - -2.59271
21 A1 2 - -2.58949
22 A2 2 - -2.58949
23 B2 2 - -1.87902
24 B1 2 - -1.87844
25 A1 2 - -1.87162
26 A1 2 - -0.85564
27 B2 2 - -0.75003
28 A1 2 - -0.74176
29 A1 2 - -0.7389
30 B2 2 - -0.60564
31 A1 2 - -0.59639
32 A1 2 - -0.51989
33 A1 2 - -0.45421
34 B2 2 - -0.45116
35 B2 2 - -0.4252
36 A1 2 - -0.39568
37 B1 2 - -0.37181
38 B2 2 - -0.34661
39 A1 2 - -0.33573
40 B2 2 - -0.28814
41 B1 2 - -0.28793
42 A1 2 - -0.27205
43 A2 2 - -0.26001
44 B1 2 - -0.25946
45 A1 0 - -0.05728
46 B1 0 - -0.03813
47 B2 0 - -0.02439
48 A2 0 - -0.01983
49 B1 0 - -0.00205
50 A1 0 - -0.00137
51 B2 0 - 0.01526
52 A1 0 - 0.01813
53 A1 0 - 0.02686
54 B1 0 - 0.03124
55 B2 0 - 0.03707
56 A1 0 - 0.04048
57 A1 0 - 0.05852
58 B1 0 - 0.06199
59 B2 0 - 0.06452
60 A1 0 - 0.07556
61 A1 0 - 0.07875
62 A2 0 - 0.07895
63 B1 0 - 0.08906
64 B2 0 - 0.09086
65 A1 0 - 0.0938
66 B1 0 - 0.1109
67 A1 0 - 0.11216
68 B2 0 - 0.11432
69 A2 0 - 0.11884
70 B1 0 - 0.12184
71 A1 0 - 0.13035
72 B2 0 - 0.13362
73 B2 0 - 0.14419
74 B1 0 - 0.15504
75 A1 0 - 0.16678
76 B1 0 - 0.16789
77 B2 0 - 0.16834
78 A2 0 - 0.17111
79 A1 0 - 0.177
80 B1 0 - 0.1854
81 A1 0 - 0.19193
82 B2 0 - 0.19974
83 A1 0 - 0.20117
84 A1 0 - 0.20652
85 B2 0 - 0.21256
86 A1 0 - 0.22151
87 A1 0 - 0.22867
88 B2 0 - 0.23443
89 B1 0 - 0.23463
90 A1 0 - 0.24696
91 B2 0 - 0.24961
92 A1 0 - 0.2608
93 B2 0 - 0.27063
94 A1 0 - 0.27363
95 B2 0 - 0.27992
96 A1 0 - 0.31127
97 A1 0 - 0.32121
98 B2 0 - 0.32423
99 A1 0 - 0.33457
100 A2 0 - 0.35741
101 B2 0 - 0.37084
102 A1 0 - 0.37985
103 A1 0 - 0.41333
104 B1 0 - 0.41522
105 B2 0 - 0.43746
106 A1 0 - 0.44022
107 A1 0 - 0.45327
108 B2 0 - 0.47446
109 B1 0 - 0.48036
110 A1 0 - 0.49712
111 B2 0 - 0.51138
112 A1 0 - 0.51938
113 B2 0 - 0.51997
114 B1 0 - 0.5222
115 A2 0 - 0.53264
116 A1 0 - 0.54066
117 B2 0 - 0.55504
118 B1 0 - 0.56127
119 B1 0 - 0.58169
120 A1 0 - 0.60124
121 A2 0 - 0.60396
122 B1 0 - 0.61144
123 B2 0 - 0.61994
124 A1 0 - 0.62884
125 A1 0 - 0.64677
126 B2 0 - 0.64791
127 A2 0 - 0.65056
128 B1 0 - 0.6618
129 A1 0 - 0.68443
130 B1 0 - 0.69645
131 B2 0 - 0.69694
132 B2 0 - 0.73643
133 A1 0 - 0.7382
134 A2 0 - 0.73888
135 B1 0 - 0.73889
136 A1 0 - 0.75077
137 A2 0 - 0.76926
138 B2 0 - 0.77987
139 A1 0 - 0.78537
140 A1 0 - 0.78764
141 B2 0 - 0.80676
142 A1 0 - 0.80963
143 B2 0 - 0.8158
144 B1 0 - 0.81805
145 A1 0 - 0.82793
146 A2 0 - 0.84301
147 A1 0 - 0.84991
148 B2 0 - 0.86027
149 A1 0 - 0.918
150 B1 0 - 0.94536
151 A1 0 - 0.97815
152 B2 0 - 0.98274
153 B2 0 - 1.0391
154 A1 0 - 1.05435
155 A2 0 - 1.12142
156 A1 0 - 1.12602
157 B2 0 - 1.13734
158 B1 0 - 1.15187
159 A1 0 - 1.22441
160 A2 0 - 1.22811
161 A1 0 - 1.23568
162 B1 0 - 1.24088
163 A1 0 - 1.31269
164 B1 0 - 1.32118
165 B2 0 - 1.32984
166 A1 0 - 1.33841
167 B2 0 - 1.35426
168 B2 0 - 1.35867
169 A1 0 - 1.35883
170 A1 0 - 1.49426
171 B2 0 - 1.51729
172 A1 0 - 1.5292
173 B2 0 - 1.55507
174 A1 0 - 1.57555
175 B2 0 - 1.58717
176 A2 0 - 1.58904
177 B1 0 - 1.65742
178 B2 0 - 1.70152
179 A1 0 - 1.73507
180 A2 0 - 1.77826
181 A2 0 - 1.8377
182 A1 0 - 1.84735
183 B1 0 - 1.88075
184 A1 0 - 1.89946
185 B1 0 - 1.93604
186 B2 0 - 1.95349
187 A2 0 - 1.98876
188 A1 0 - 2.04252
189 B1 0 - 2.0451
190 B2 0 - 2.05669
191 B2 0 - 2.0762
192 B1 0 - 2.15494
193 A1 0 - 2.16679
194 A1 0 - 2.21332
195 A1 0 - 2.32475
196 B2 0 - 2.33836
197 B2 0 - 2.45404
198 A1 0 - 2.51942
199 B1 0 - 2.6423
200 A1 0 - 2.66357
201 B2 0 - 2.66378
202 A1 0 - 2.69486
203 B2 0 - 2.74295
204 B2 0 - 2.76028
205 A1 0 - 2.76176
206 A2 0 - 2.83141
207 B1 0 - 2.83979
208 A1 0 - 2.83985
209 A2 0 - 2.84052
210 B1 0 - 2.85289
211 B2 0 - 2.95897
212 B2 0 - 3.00703
213 A2 0 - 3.06443
214 A1 0 - 3.09268
215 B1 0 - 3.10253
216 A1 0 - 3.13105
217 B1 0 - 3.15567
218 B2 0 - 3.2085
219 B2 0 - 3.21792
220 A1 0 - 3.22502
221 B1 0 - 3.29402
222 A2 0 - 3.2987
223 A1 0 - 3.30686
224 A2 0 - 3.31724
225 B2 0 - 3.36001
226 B1 0 - 3.38927
227 A1 0 - 3.38959
228 A1 0 - 3.43555
229 B2 0 - 3.4441
230 A1 0 - 3.46995
231 A1 0 - 3.53571
232 A2 0 - 3.56923
233 B2 0 - 3.57192
234 B1 0 - 3.58125
235 A2 0 - 3.5971
236 B1 0 - 3.60285
237 A1 0 - 3.61871
238 B1 0 - 3.65319
239 A2 0 - 3.74239
240 A1 0 - 3.74768
241 B2 0 - 3.74788
242 B2 0 - 3.81581
243 A1 0 - 3.82805
244 A1 0 - 3.86839
245 B2 0 - 3.87612
246 A1 0 - 3.91931
247 B2 0 - 3.9331
248 A1 0 - 3.94986
249 B2 0 - 3.9815
250 A1 0 - 4.03098
251 A1 0 - 4.44063
252 B2 0 - 4.5184
253 A1 0 - 4.61726
254 A1 0 - 4.78109
255 B2 0 - 4.82034
256 B2 0 - 5.24933
257 B1 0 - 5.76426
258 B2 0 - 5.88052
259 A1 0 - 6.13181
260 A2 0 - 6.21282
261 A1 0 - 6.21865
262 B1 0 - 6.30118
263 B2 0 - 6.32658
264 A1 0 - 6.32952
265 A1 0 - 6.87912
266 B1 0 - 7.59225
267 B2 0 - 7.59766
268 A1 0 - 7.71491
269 A1 0 - 23.62827
270 B2 0 - 23.98145
271 A1 0 - 23.98696
272 B2 0 - 24.02528
273 A1 0 - 24.08244
274 A1 0 - 24.10966
275 A1 0 - 48.09543
276 A1 0 - 103.2765
277 B1 0 - 289.807
278 B2 0 - 289.81224
279 A1 0 - 289.93098102
280 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 -0.21093  
2 C -0.20135  
3 C -0.21093  
4 C -0.23093  
5 C -0.65468  
6 C -0.23093  
7 H 0.18746  
8 Mg 1.54622  
9 Br -0.79429  
10 H 0.18746  
11 H 0.20428  
12 H 0.20433  
13 H 0.20428  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999121846 - -10.028733949
2 C1 Val(2S) 0.952984911 - -0.166621745
3 C1 Ryd(3S) 0.001215252 - 1.061685314
4 C1 Ryd(4S) 0.000090929 - 1.657740968
5 C1 Ryd(5S) 0.000005301 - 20.917656005
6 C1 Val(2p) 0.995657667 - -0.109699831
7 C1 Ryd(4p) 0.001303941 - 0.505916337
8 C1 Ryd(3p) 0.000350860 - 0.318963876
9 C1 Ryd(5p) 0.000013126 - 2.751343345
10 C1 Val(2p) 1.143565390 - -0.056181031
11 C1 Ryd(4p) 0.007374931 - 0.938926768
12 C1 Ryd(3p) 0.000323997 - 0.408411289
13 C1 Ryd(5p) 0.000110475 - 3.396274738
14 C1 Val(2p) 1.098175084 - -0.055355378
15 C1 Ryd(4p) 0.005280857 - 0.822124482
16 C1 Ryd(3p) 0.000331244 - 0.539622658
17 C1 Ryd(5p) 0.000170437 - 3.384773236
18 C1 Ryd(3d) 0.000277142 - 1.473750926
19 C1 Ryd(4d) 0.000049583 - 2.854683066
20 C1 Ryd(3d) 0.000226177 - 1.526357537
21 C1 Ryd(4d) 0.000113130 - 2.912774539
22 C1 Ryd(3d) 0.000738565 - 2.152788166
23 C1 Ryd(4d) 0.000771725 - 3.466751376
24 C1 Ryd(3d) 0.001073508 - 1.832993570
25 C1 Ryd(4d) 0.000226147 - 3.229591259
26 C1 Ryd(3d) 0.000967263 - 2.134962687
27 C1 Ryd(4d) 0.000407670 - 3.363810495
28 C2 Cor(1S) 1.999142993 - -10.030538267
29 C2 Val(2S) 0.952037533 - -0.167172049
30 C2 Ryd(3S) 0.001175486 - 1.092373732
31 C2 Ryd(4S) 0.000085917 - 1.752498400
32 C2 Ryd(5S) 0.000004239 - 20.776254399
33 C2 Val(2p) 0.992114321 - -0.110610059
34 C2 Ryd(4p) 0.001524773 - 0.515728664
35 C2 Ryd(3p) 0.000395905 - 0.304896402
36 C2 Ryd(5p) 0.000018395 - 2.748173273
37 C2 Val(2p) 1.065974343 - -0.052820639
38 C2 Ryd(4p) 0.004454143 - 0.815071766
39 C2 Ryd(3p) 0.000428896 - 0.493985277
40 C2 Ryd(5p) 0.000225135 - 3.401068360
41 C2 Val(2p) 1.171792955 - -0.057473232
42 C2 Ryd(4p) 0.006835715 - 1.094740643
43 C2 Ryd(3p) 0.000315728 - 0.319348471
44 C2 Ryd(5p) 0.000043060 - 3.405688231
45 C2 Ryd(3d) 0.000193635 - 1.561024078
46 C2 Ryd(4d) 0.000119280 - 2.922676218
47 C2 Ryd(3d) 0.000296368 - 1.460383357
48 C2 Ryd(4d) 0.000036348 - 2.815441282
49 C2 Ryd(3d) 0.000782538 - 2.134327964
50 C2 Ryd(4d) 0.000359254 - 3.411371478
51 C2 Ryd(3d) 0.001179188 - 2.141502954
52 C2 Ryd(4d) 0.000185608 - 3.263697617
53 C2 Ryd(3d) 0.000800876 - 1.912225422
54 C2 Ryd(4d) 0.000830069 - 3.371661317
55 C3 Cor(1S) 1.999121846 - -10.028733949
56 C3 Val(2S) 0.952984911 - -0.166621745
57 C3 Ryd(3S) 0.001215252 - 1.061685316
58 C3 Ryd(4S) 0.000090929 - 1.657741437
59 C3 Ryd(5S) 0.000005301 - 20.917655534
60 C3 Val(2p) 0.995657667 - -0.109699831
61 C3 Ryd(4p) 0.001303941 - 0.505916337
62 C3 Ryd(3p) 0.000350860 - 0.318963876
63 C3 Ryd(5p) 0.000013126 - 2.751343345
64 C3 Val(2p) 1.143565390 - -0.056181031
65 C3 Ryd(4p) 0.007374931 - 0.938926768
66 C3 Ryd(3p) 0.000323997 - 0.408411290
67 C3 Ryd(5p) 0.000110475 - 3.396274737
68 C3 Val(2p) 1.098175084 - -0.055355378
69 C3 Ryd(4p) 0.005280857 - 0.822124482
70 C3 Ryd(3p) 0.000331244 - 0.539622659
71 C3 Ryd(5p) 0.000170437 - 3.384773235
72 C3 Ryd(3d) 0.000277142 - 1.473750926
73 C3 Ryd(4d) 0.000049583 - 2.854683066
74 C3 Ryd(3d) 0.000226177 - 1.526357537
75 C3 Ryd(4d) 0.000113130 - 2.912774539
76 C3 Ryd(3d) 0.000738565 - 2.152788166
77 C3 Ryd(4d) 0.000771725 - 3.466751376
78 C3 Ryd(3d) 0.001073508 - 1.832993570
79 C3 Ryd(4d) 0.000226147 - 3.229591259
80 C3 Ryd(3d) 0.000967263 - 2.134962687
81 C3 Ryd(4d) 0.000407670 - 3.363810495
82 C4 Cor(1S) 1.999165995 - -10.030399801
83 C4 Val(2S) 0.954287189 - -0.172800430
84 C4 Ryd(3S) 0.001749273 - 1.045928827
85 C4 Ryd(4S) 0.000062550 - 2.878609971
86 C4 Ryd(5S) 0.000010559 - 20.156287903
87 C4 Val(2p) 0.999777894 - -0.111272803
88 C4 Ryd(4p) 0.001254117 - 0.492693157
89 C4 Ryd(3p) 0.000374785 - 0.341462414
90 C4 Ryd(5p) 0.000022016 - 2.747640687
91 C4 Val(2p) 1.158893369 - -0.066029493
92 C4 Ryd(4p) 0.007823127 - 0.862606263
93 C4 Ryd(3p) 0.000335013 - 0.405044971
94 C4 Ryd(5p) 0.000064914 - 3.487818335
95 C4 Val(2p) 1.094270584 - -0.060531043
96 C4 Ryd(4p) 0.006716706 - 0.681096236
97 C4 Ryd(3p) 0.000326507 - 0.483166788
98 C4 Ryd(5p) 0.000288408 - 3.491207333
99 C4 Ryd(3d) 0.000151194 - 1.432335768
100 C4 Ryd(4d) 0.000151104 - 2.872178729
101 C4 Ryd(3d) 0.000201960 - 1.497727825
102 C4 Ryd(4d) 0.000116773 - 2.928852431
103 C4 Ryd(3d) 0.000923896 - 1.982854739
104 C4 Ryd(4d) 0.000686410 - 3.433916767
105 C4 Ryd(3d) 0.001452015 - 1.708576371
106 C4 Ryd(4d) 0.000175223 - 3.199596954
107 C4 Ryd(3d) 0.001161878 - 2.117935864
108 C4 Ryd(4d) 0.000481897 - 3.448504206
109 C5 Cor(1S) 1.999128286 - -10.020553316
110 C5 Val(2S) 1.119988754 - -0.241486813
111 C5 Ryd(3S) 0.013500104 - 0.627104027
112 C5 Ryd(4S) 0.000075745 - 1.464137543
113 C5 Ryd(5S) 0.000002232 - 22.881963507
114 C5 Val(2p) 0.994944808 - -0.112254861
115 C5 Ryd(3p) 0.001363892 - 0.507793959
116 C5 Ryd(4p) 0.000205936 - 0.748151088
117 C5 Ryd(5p) 0.000041138 - 2.401776040
118 C5 Val(2p) 1.010851498 - -0.043667563
119 C5 Ryd(3p) 0.010662408 - 0.585567558
120 C5 Ryd(4p) 0.000161740 - 0.902570882
121 C5 Ryd(5p) 0.000129772 - 3.307308984
122 C5 Val(2p) 1.479885158 - -0.160907057
123 C5 Ryd(3p) 0.017204861 - 0.863090646
124 C5 Ryd(4p) 0.000228005 - 0.950932794
125 C5 Ryd(5p) 0.000053935 - 3.025847011
126 C5 Ryd(3d) 0.000077751 - 1.095845143
127 C5 Ryd(4d) 0.000233653 - 3.390168990
128 C5 Ryd(3d) 0.000200335 - 0.957716817
129 C5 Ryd(4d) 0.000172352 - 3.398502547
130 C5 Ryd(3d) 0.001332957 - 1.434293569
131 C5 Ryd(4d) 0.000617054 - 3.729075990
132 C5 Ryd(3d) 0.001559581 - 1.584617708
133 C5 Ryd(4d) 0.000182729 - 3.550127928
134 C5 Ryd(3d) 0.001472172 - 1.240540091
135 C5 Ryd(4d) 0.000404477 - 3.617782763
136 C6 Cor(1S) 1.999165995 - -10.030399801
137 C6 Val(2S) 0.954287189 - -0.172800430
138 C6 Ryd(3S) 0.001749273 - 1.045928827
139 C6 Ryd(4S) 0.000062550 - 2.878612169
140 C6 Ryd(5S) 0.000010559 - 20.156285704
141 C6 Val(2p) 0.999777894 - -0.111272803
142 C6 Ryd(4p) 0.001254117 - 0.492693157
143 C6 Ryd(3p) 0.000374785 - 0.341462415
144 C6 Ryd(5p) 0.000022016 - 2.747640686
145 C6 Val(2p) 1.158893369 - -0.066029493
146 C6 Ryd(4p) 0.007823127 - 0.862606263
147 C6 Ryd(3p) 0.000335013 - 0.405044971
148 C6 Ryd(5p) 0.000064914 - 3.487818336
149 C6 Val(2p) 1.094270584 - -0.060531043
150 C6 Ryd(4p) 0.006716706 - 0.681096236
151 C6 Ryd(3p) 0.000326507 - 0.483166788
152 C6 Ryd(5p) 0.000288408 - 3.491207333
153 C6 Ryd(3d) 0.000151194 - 1.432335768
154 C6 Ryd(4d) 0.000151104 - 2.872178729
155 C6 Ryd(3d) 0.000201960 - 1.497727825
156 C6 Ryd(4d) 0.000116773 - 2.928852431
157 C6 Ryd(3d) 0.000923896 - 1.982854739
158 C6 Ryd(4d) 0.000686410 - 3.433916767
159 C6 Ryd(3d) 0.001452015 - 1.708576371
160 C6 Ryd(4d) 0.000175223 - 3.199596954
161 C6 Ryd(3d) 0.001161878 - 2.117935864
162 C6 Ryd(4d) 0.000481897 - 3.448504206
163 H7 Val(1S) 0.811187275 - 0.041028418
164 H7 Ryd(2S) 0.000530540 - 1.019738748
165 H7 Ryd(3S) 0.000167670 - 2.080715309
166 H7 Ryd(2p) 0.000217174 - 1.891571713
167 H7 Ryd(2p) 0.000330975 - 2.819646524
168 H7 Ryd(2p) 0.000107039 - 2.586037196
169 Mg8 Cor(1S) 1.999999494 - -46.359603128
170 Mg8 Cor(2S) 1.999203098 - -3.568972508
171 Mg8 Val(3S) 0.400845665 - -0.067835347
172 Mg8 Ryd(4S) 0.000779457 - 0.486145595
173 Mg8 Ryd(6S) 0.000158714 - 2.865817980
174 Mg8 Ryd(5S) 0.000025084 - 2.761818110
175 Mg8 Ryd(7S) 0.000000025 - 99.764914578
176 Mg8 Cor(2p) 1.999780045 - -1.877901583
177 Mg8 Ryd(3p) 0.016447454 - 0.143926925
178 Mg8 Ryd(5p) 0.000513131 - 0.514749015
179 Mg8 Ryd(4p) 0.000345995 - 0.278298161
180 Mg8 Ryd(6p) 0.000014105 - 0.974378742
181 Mg8 Ryd(7p) 0.000001780 - 4.816356102
182 Mg8 Cor(2p) 1.999789548 - -1.878431446
183 Mg8 Ryd(3p) 0.012069740 - 0.198588581
184 Mg8 Ryd(5p) 0.000431773 - 0.624858058
185 Mg8 Ryd(4p) 0.000159121 - 0.331100334
186 Mg8 Ryd(6p) 0.000009139 - 0.998421800
187 Mg8 Ryd(7p) 0.000003097 - 4.842609114
188 Mg8 Cor(2p) 1.999535750 - -1.865080683
189 Mg8 Ryd(4p) 0.013469647 - 0.754664113
190 Mg8 Ryd(5p) 0.002009032 - 1.006715044
191 Mg8 Ryd(3p) 0.000171755 - 0.402886957
192 Mg8 Ryd(6p) 0.000157420 - 1.064537973
193 Mg8 Ryd(7p) 0.000015880 - 5.021521050
194 Mg8 Ryd(4d) 0.000113737 - 0.511663051
195 Mg8 Ryd(3d) 0.000177217 - 0.428302838
196 Mg8 Ryd(4d) 0.003140491 - 0.801491852
197 Mg8 Ryd(3d) 0.000148038 - 0.677433752
198 Mg8 Ryd(4d) 0.001571335 - 1.028610055
199 Mg8 Ryd(3d) 0.000070713 - 0.891443384
200 Mg8 Ryd(4d) 0.000105391 - 0.548488075
201 Mg8 Ryd(3d) 0.000160507 - 0.491456401
202 Mg8 Ryd(4d) 0.002177699 - 2.273317484
203 Mg8 Ryd(3d) 0.000180114 - 1.011188651
204 Br9 Cor(1S) 1.999999999 - -481.071641416
205 Br9 Cor(2S) 1.999999985 - -61.515465417
206 Br9 Cor(3S) 1.999951036 - -11.042591165
207 Br9 Val(4S) 1.977892469 - -0.971418052
208 Br9 Ryd(5S) 0.000385855 - 0.342392246
209 Br9 Ryd(6S) 0.000037914 - 1.118784164
210 Br9 Ryd(7S) 0.000000787 - 17.928826500
211 Br9 Ryd(8S) 0.000000029 - 96.495447410
212 Br9 Ryd(9S) 0.000000000 - 960.685085606
213 Br9 Cor(2p) 1.999997968 - -40.398905671
214 Br9 Cor(3p) 1.999994088 - -22.331837790
215 Br9 Val(4p) 1.982598605 - -0.287343770
216 Br9 Ryd(6p) 0.000138434 - 0.381906454
217 Br9 Ryd(5p) 0.000037650 - 0.330152344
218 Br9 Ryd(7p) 0.000004571 - 3.163931913
219 Br9 Ryd(8p) 0.000000191 - 13.017681872
220 Br9 Ryd(9p) 0.000000000 - 283.057000375
221 Br9 Cor(2p) 1.999997895 - -40.398933005
222 Br9 Cor(3p) 1.999993910 - -22.331890260
223 Br9 Val(4p) 1.982005772 - -0.287565103
224 Br9 Ryd(6p) 0.000113482 - 0.388776073
225 Br9 Ryd(5p) 0.000004180 - 0.338094187
226 Br9 Ryd(7p) 0.000001419 - 3.173529320
227 Br9 Ryd(8p) 0.000000086 - 13.016113590
228 Br9 Ryd(9p) 0.000000000 - 283.056905836
229 Br9 Cor(2p) 1.999993306 - -40.400494873
230 Br9 Cor(3p) 1.999982752 - -22.335015304
231 Br9 Val(4p) 1.837377651 - -0.310025240
232 Br9 Ryd(6p) 0.000533456 - 0.557683934
233 Br9 Ryd(5p) 0.000068032 - 0.419944742
234 Br9 Ryd(7p) 0.000023242 - 3.366217035
235 Br9 Ryd(8p) 0.000000388 - 13.024458490
236 Br9 Ryd(9p) 0.000000002 - 283.056595891
237 Br9 Cor(3d) 1.999991677 - -2.589474953
238 Br9 Ryd(4d) 0.000003259 - 0.346759083
239 Br9 Ryd(5d) 0.000000056 - 2.550245806
240 Br9 Ryd(6d) 0.000000004 - 5.487968354
241 Br9 Cor(3d) 1.999962471 - -2.592654523
242 Br9 Ryd(4d) 0.003515439 - 0.457591434
243 Br9 Ryd(5d) 0.000019116 - 2.669072343
244 Br9 Ryd(6d) 0.000000420 - 5.472050246
245 Br9 Cor(3d) 1.999955729 - -2.592698572
246 Br9 Ryd(4d) 0.003329815 - 0.486861298
247 Br9 Ryd(5d) 0.000002686 - 2.686291035
248 Br9 Ryd(6d) 0.000000252 - 5.470385403
249 Br9 Cor(3d) 1.999989805 - -2.589474359
250 Br9 Ryd(4d) 0.000003365 - 0.350945998
251 Br9 Ryd(5d) 0.000000053 - 2.554731470
252 Br9 Ryd(6d) 0.000000003 - 5.487790660
253 Br9 Cor(3d) 1.999942536 - -2.593885927
254 Br9 Ryd(4d) 0.006418600 - 0.717932349
255 Br9 Ryd(5d) 0.000018161 - 2.730694029
256 Br9 Ryd(6d) 0.000001858 - 5.460422926
257 H10 Val(1S) 0.811187275 - 0.041028418
258 H10 Ryd(2S) 0.000530540 - 1.019738748
259 H10 Ryd(3S) 0.000167670 - 2.080715309
260 H10 Ryd(2p) 0.000217174 - 1.891571713
261 H10 Ryd(2p) 0.000330975 - 2.819646524
262 H10 Ryd(2p) 0.000107039 - 2.586037196
263 H11 Val(1S) 0.794332844 - 0.046257185
264 H11 Ryd(2S) 0.000564706 - 1.040381935
265 H11 Ryd(3S) 0.000151903 - 2.031324244
266 H11 Ryd(2p) 0.000200448 - 1.914479223
267 H11 Ryd(2p) 0.000320525 - 2.794245894
268 H11 Ryd(2p) 0.000150013 - 2.627164692
269 H12 Val(1S) 0.794347273 - 0.045614043
270 H12 Ryd(2S) 0.000477649 - 1.077454892
271 H12 Ryd(3S) 0.000168600 - 1.944677202
272 H12 Ryd(2p) 0.000196988 - 1.913785627
273 H12 Ryd(2p) 0.000054296 - 2.546561258
274 H12 Ryd(2p) 0.000422257 - 2.879117404
275 H13 Val(1S) 0.794332844 - 0.046257185
276 H13 Ryd(2S) 0.000564706 - 1.040381935
277 H13 Ryd(3S) 0.000151903 - 2.031324244
278 H13 Ryd(2p) 0.000200448 - 1.914479223
279 H13 Ryd(2p) 0.000320525 - 2.794245894
280 H13 Ryd(2p) 0.000150013 - 2.627164692

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(35.63%)p1.80(64.25%)d0.00(0.11%) 0.997072514 - -0.063852344
2 BD(1)C2(C1) 2s(35.78%)p1.79(64.11%)d0.00(0.11%) 0.998885440 - -0.063030152
3 BD(1)C1(C6) 1s(36.09%)p1.77(63.82%)d0.00(0.10%) 1.006775288 - -0.064999562
4 BD(1)C6(C1) 6s(35.91%)p1.78(63.99%)d0.00(0.11%) 0.998222778 - -0.067091689
5 BD(2)C1(C6) 1s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.996457719 - -0.110276241
6 BD(2)C6(C1) 6s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.000418514 - -0.112165287
7 BD(1)C1(H13) 1s(28.15%)p2.55(71.80%)d0.00(0.05%) 1.198062905 - -0.130015184
8 BD(1)H13(C1) 13s(99.96%)p0.00(0.04%) 0.794691718 - 0.048341196
9 BD(1)C2(C3) 2s(35.78%)p1.79(64.11%)d0.00(0.11%) 0.998885440 - -0.063030152
10 BD(1)C3(C2) 3s(35.63%)p1.80(64.25%)d0.00(0.11%) 0.997072514 - -0.063852344
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.993099554 - -0.111599378
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.996487127 - -0.110610839
13 BD(1)C2(H12) 2s(28.32%)p2.53(71.63%)d0.00(0.05%) 1.199156148 - -0.131761275
14 BD(1)H12(C2) 12s(99.96%)p0.00(0.04%) 0.794713645 - 0.047744934
15 BD(1)C3(C4) 3s(36.09%)p1.77(63.82%)d0.00(0.10%) 1.006775288 - -0.064999562
16 BD(1)C4(C3) 4s(35.91%)p1.78(63.99%)d0.00(0.11%) 0.998222778 - -0.067091689
17 BD(1)C3(H11) 3s(28.15%)p2.55(71.80%)d0.00(0.05%) 1.198062905 - -0.130015184
18 BD(1)H11(C3) 11s(99.96%)p0.00(0.04%) 0.794691718 - 0.048341196
19 BD(1)C4(C5) 4s(37.30%)p1.68(62.58%)d0.00(0.13%) 1.031098137 - -0.089485932
20 BD(1)C5(C4) 5s(37.03%)p1.70(62.82%)d0.00(0.16%) 0.964354792 - -0.050849888
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.000344765 - -0.111074693
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.995411978 - -0.109781905
23 BD(1)C4(H10) 4s(26.70%)p2.74(73.24%)d0.00(0.06%) 1.186523731 - -0.124413117
24 BD(1)H10(C4) 10s(99.96%)p0.00(0.04%) 0.811503682 - 0.042917737
25 BD(1)C5(C6) 5s(37.03%)p1.70(62.82%)d0.00(0.16%) 0.964354792 - -0.050849888
26 BD(1)C6(C5) 6s(37.30%)p1.68(62.58%)d0.00(0.13%) 1.031098137 - -0.089485932
27 BD(1)C6(H7) 6s(26.70%)p2.74(73.24%)d0.00(0.06%) 1.186523731 - -0.124413117
28 BD(1)H7(C6) 7s(99.96%)p0.00(0.04%) 0.811503682 - 0.042917737
29 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999124805 - -10.029070512
30 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999145775 - -10.030840008
31 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999124805 - -10.029070512
32 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999169332 - -10.030695455
33 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999120721 - -10.019800671
34 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999169332 - -10.030695455
35 CR(1)Mg8 s(100.00%) 1.999999494 - -46.359603128
36 CR(2)Mg8 s(100.00%) 1.999203098 - -3.568972508
37 CR(3)Mg8 s(0.00%)p1.00(100.00%) 1.999780045 - -1.877901583
38 CR(4)Mg8 s(0.00%)p1.00(100.00%) 1.999789548 - -1.878431446
39 CR(5)Mg8 s(0.00%)p1.00(100.00%) 1.999535750 - -1.865080683
40 CR(1)Br9 s(100.00%) 1.999999999 - -481.071641405
41 CR(2)Br9 s(100.00%) 1.999999985 - -61.515466191
42 CR(3)Br9 s(100.00%) 1.999951028 - -11.042671385
43 CR(4)Br9 s(0.00%)p1.00(100.00%) 1.999997957 - -40.398904554
44 CR(5)Br9 s(0.00%)p1.00(100.00%) 1.999994055 - -22.331818387
45 CR(6)Br9 s(0.00%)p1.00(100.00%) 1.999997882 - -40.398931824
46 CR(7)Br9 s(0.00%)p1.00(100.00%) 1.999993873 - -22.331869819
47 CR(8)Br9 s(0.00%)p1.00(100.00%) 1.999993168 - -40.400498614
48 CR(9)Br9 s(0.00%)p1.00(100.00%) 1.999982344 - -22.335076675
49 CR(10)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999991677 - -2.589474953
50 CR(11)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999962359 - -2.592654140
51 CR(12)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999955607 - -2.592698169
52 CR(13)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999989805 - -2.589474359
53 CR(14)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999941646 - -2.593887988
54 LP(1)C5 s(26.40%)p2.79(73.56%)d0.00(0.05%) 1.714523938 - -0.308226360
55 LP*(1)Mg8 s(99.28%)p0.00(0.31%)d0.00(0.41%) 0.403679752 - -0.048389477
56 LP(1)Br9 s(88.07%)p0.14(11.93%)d0.00(0.00%) 1.999490039 - -0.883797617
57 LP(2)Br9 s(0.00%)p1.00(99.82%)d0.00(0.18%) 1.986205819 - -0.288088132
58 LP(3)Br9 s(0.00%)p1.00(99.83%)d0.00(0.17%) 1.985438175 - -0.288272840
59 LP(4)Br9 s(11.92%)p7.36(87.74%)d0.03(0.35%) 1.822889541 - -0.396585709
60 RY*(1)C1 s(1.69%)p53.57(90.42%)d4.68(7.89%) 0.007684499 - 1.163617776
61 RY*(2)C1 s(0.02%)p99.99(99.72%)d10.87(0.26%) 0.002145465 - 1.351732169
62 RY*(3)C1 s(0.00%)p1.00(83.45%)d0.20(16.55%) 0.001163076 - 0.442469621
63 RY*(4)C1 s(55.02%)p0.06(3.51%)d0.75(41.47%) 0.000967416 - 1.424715547
64 RY*(5)C1 s(1.62%)p24.46(39.68%)d36.18(58.70%) 0.000629638 - 1.729899634
65 RY*(6)C1 s(0.00%)p1.00(0.73%)d99.99(99.27%) 0.000369592 - 2.851245985
66 RY*(7)C1 s(14.09%)p2.51(35.31%)d3.59(50.60%) 0.000159084 - 1.660183535
67 RY*(8)C1 s(34.06%)p0.54(18.24%)d1.40(47.70%) 0.000102983 - 1.966778946
68 RY*(9)C1 s(30.46%)p1.21(36.81%)d1.07(32.73%) 0.000069283 - 1.812148082
69 RY*(10)C1 s(4.52%)p16.91(76.42%)d4.22(19.06%) 0.000066439 - 2.117280059
70 RY*(11)C1 s(9.79%)p3.59(35.14%)d5.62(55.07%) 0.000021351 - 1.896580378
71 RY*(12)C1 s(22.01%)p0.93(20.38%)d2.62(57.61%) 0.000030840 - 2.064908178
72 RY*(13)C1 s(0.00%)p1.00(9.78%)d9.23(90.22%) 0.000000004 - 1.961737742
73 RY*(14)C1 s(0.00%)p1.00(5.50%)d17.19(94.50%) 0.000000084 - 1.868460403
74 RY*(15)C1 s(94.62%)p0.01(1.15%)d0.04(4.23%) 0.000001620 - 20.252721718
75 RY*(16)C1 s(0.00%)p1.00(0.76%)d99.99(99.24%) 0.000000002 - 1.997215720
76 RY*(17)C1 s(10.05%)p3.31(33.23%)d5.64(56.72%) 0.000007717 - 2.689433751
77 RY*(18)C1 s(3.76%)p23.50(88.35%)d2.10(7.89%) 0.000001539 - 2.928737411
78 RY*(19)C1 s(18.12%)p0.29(5.24%)d4.23(76.64%) 0.000008140 - 2.974288257
79 RY*(20)C1 s(0.30%)p55.17(16.53%)d99.99(83.17%) 0.000004006 - 3.256133070
80 RY*(21)C1 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000001025 - 0.438062871
81 RY*(22)C1 s(0.00%)p1.00(99.82%)d0.00(0.18%) 0.000000126 - 2.785173692
82 RY*(1)C2 s(0.67%)p99.99(89.10%)d15.21(10.22%) 0.006608499 - 1.265415758
83 RY*(2)C2 s(0.00%)p1.00(99.80%)d0.00(0.20%) 0.002146622 - 1.395453262
84 RY*(3)C2 s(0.00%)p1.00(87.64%)d0.14(12.36%) 0.001230469 - 0.387124841
85 RY*(4)C2 s(52.07%)p0.05(2.67%)d0.87(45.26%) 0.000851814 - 1.411338119
86 RY*(5)C2 s(0.00%)p1.00(50.45%)d0.98(49.55%) 0.000574079 - 1.656083303
87 RY*(6)C2 s(0.00%)p1.00(0.17%)d99.99(99.83%) 0.000367855 - 2.996560771
88 RY*(7)C2 s(61.19%)p0.20(12.04%)d0.44(26.77%) 0.000130761 - 2.468727788
89 RY*(8)C2 s(5.53%)p2.17(12.01%)d14.91(82.46%) 0.000106756 - 2.016564017
90 RY*(9)C2 s(0.00%)p1.00(70.50%)d0.42(29.50%) 0.000064685 - 2.342450486
91 RY*(10)C2 s(46.83%)p0.48(22.49%)d0.66(30.68%) 0.000051151 - 1.342354571
92 RY*(11)C2 s(0.00%)p1.00(22.59%)d3.43(77.41%) 0.000028857 - 2.600003691
93 RY*(12)C2 s(6.18%)p14.95(92.46%)d0.22(1.35%) 0.000004299 - 3.169034537
94 RY*(13)C2 s(97.01%)p0.01(1.15%)d0.02(1.84%) 0.000001938 - 20.220841169
95 RY*(14)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.482209796
96 RY*(15)C2 s(0.00%)p1.00(10.87%)d8.20(89.13%) 0.000000002 - 1.379288737
97 RY*(16)C2 s(0.00%)p1.00(1.49%)d66.00(98.51%) 0.000000011 - 2.868737414
98 RY*(17)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000001133 - 0.423139455
99 RY*(18)C2 s(0.00%)p1.00(56.74%)d0.76(43.26%) 0.000005897 - 2.245216403
100 RY*(19)C2 s(0.00%)p1.00(99.87%)d0.00(0.13%) 0.000000000 - 2.792251575
101 RY*(20)C2 s(12.43%)p0.22(2.72%)d6.82(84.85%) 0.000001452 - 3.211291708
102 RY*(21)C2 s(5.19%)p11.79(61.27%)d6.46(33.53%) 0.000000438 - 0.723987091
103 RY*(22)C2 s(13.00%)p0.32(4.14%)d6.37(82.86%) 0.000003627 - 3.297711529
104 RY*(1)C3 s(1.69%)p53.57(90.42%)d4.68(7.89%) 0.007684499 - 1.163617776
105 RY*(2)C3 s(0.02%)p99.99(99.72%)d10.87(0.26%) 0.002145465 - 1.351732169
106 RY*(3)C3 s(0.00%)p1.00(84.13%)d0.19(15.87%) 0.001119448 - 0.406228262
107 RY*(4)C3 s(55.02%)p0.06(3.51%)d0.75(41.47%) 0.000967416 - 1.424715549
108 RY*(5)C3 s(1.62%)p24.46(39.68%)d36.18(58.70%) 0.000629638 - 1.729899619
109 RY*(6)C3 s(0.00%)p1.00(0.06%)d99.99(99.94%) 0.000383812 - 2.887859124
110 RY*(7)C3 s(14.09%)p2.51(35.31%)d3.59(50.60%) 0.000159084 - 1.660183567
111 RY*(8)C3 s(34.06%)p0.54(18.24%)d1.40(47.70%) 0.000102983 - 1.966778993
112 RY*(9)C3 s(19.76%)p3.36(66.33%)d0.70(13.91%) 0.000069489 - 1.535642395
113 RY*(10)C3 s(15.21%)p3.08(46.91%)d2.49(37.88%) 0.000066232 - 2.393786008
114 RY*(11)C3 s(20.50%)p0.88(18.13%)d2.99(61.37%) 0.000032346 - 2.156185363
115 RY*(12)C3 s(7.68%)p7.06(54.19%)d4.97(38.13%) 0.000018313 - 1.780435468
116 RY*(13)C3 s(0.00%)p1.00(10.49%)d8.54(89.51%) 0.000000004 - 1.866928577
117 RY*(14)C3 s(0.00%)p1.00(4.81%)d19.79(95.19%) 0.000000083 - 1.962501892
118 RY*(15)C3 s(91.70%)p0.02(1.67%)d0.07(6.64%) 0.000001593 - 19.508126279
119 RY*(16)C3 s(0.00%)p1.00(0.74%)d99.99(99.26%) 0.000000002 - 1.998247307
120 RY*(17)C3 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000001025 - 0.437968679
121 RY*(18)C3 s(3.05%)p29.54(90.20%)d2.21(6.75%) 0.000001571 - 2.950450469
122 RY*(19)C3 s(0.00%)p1.00(99.81%)d0.00(0.19%) 0.000000126 - 2.784966791
123 RY*(20)C3 s(0.36%)p25.07(9.08%)d99.99(90.56%) 0.000003243 - 3.431074953
124 RY*(21)C3 s(20.61%)p0.25(5.05%)d3.61(74.33%) 0.000008518 - 3.521888572
125 RY*(22)C3 s(14.75%)p1.47(21.70%)d4.31(63.55%) 0.000009629 - 2.714641332
126 RY*(1)C4 s(3.25%)p27.44(89.06%)d2.37(7.69%) 0.008595345 - 1.079009430
127 RY*(2)C4 s(1.92%)p49.24(94.30%)d1.98(3.78%) 0.003173636 - 1.160905749
128 RY*(3)C4 s(0.00%)p1.00(86.57%)d0.16(13.43%) 0.001309744 - 0.570818748
129 RY*(4)C4 s(29.60%)p0.71(20.95%)d1.67(49.45%) 0.001034859 - 1.270806174
130 RY*(5)C4 s(17.75%)p1.82(32.32%)d2.81(49.93%) 0.000574102 - 1.877611902
131 RY*(6)C4 s(0.00%)p1.00(1.13%)d87.49(98.87%) 0.000386672 - 2.569772671
132 RY*(7)C4 s(28.77%)p0.27(7.65%)d2.21(63.58%) 0.000174842 - 2.160504184
133 RY*(8)C4 s(21.35%)p0.54(11.45%)d3.15(67.20%) 0.000155721 - 1.799396209
134 RY*(9)C4 s(5.92%)p13.04(77.24%)d2.84(16.84%) 0.000051403 - 1.689832514
135 RY*(10)C4 s(4.37%)p14.28(62.36%)d7.62(33.27%) 0.000041948 - 2.252261510
136 RY*(11)C4 s(3.49%)p13.18(45.98%)d14.49(50.53%) 0.000010998 - 2.609745022
137 RY*(12)C4 s(9.59%)p2.03(19.46%)d7.40(70.95%) 0.000013185 - 1.894241324
138 RY*(13)C4 s(0.00%)p1.00(10.15%)d8.85(89.85%) 0.000002522 - 1.512545694
139 RY*(14)C4 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000000387 - 2.366736180
140 RY*(15)C4 s(98.65%)p0.00(0.16%)d0.01(1.19%) 0.000003990 - 19.943787070
141 RY*(16)C4 s(0.00%)p1.00(2.73%)d35.58(97.27%) 0.000000135 - 2.082154609
142 RY*(17)C4 s(3.35%)p11.64(38.95%)d17.24(57.70%) 0.000007865 - 2.438808118
143 RY*(18)C4 s(66.29%)p0.06(3.77%)d0.45(29.94%) 0.000008674 - 2.863621814
144 RY*(19)C4 s(0.00%)p1.00(99.59%)d0.00(0.41%) 0.000001463 - 2.787167408
145 RY*(20)C4 s(1.97%)p2.28(4.49%)d47.46(93.54%) 0.000008993 - 3.374065349
146 RY*(21)C4 s(3.85%)p23.91(92.05%)d1.07(4.10%) 0.000005977 - 2.950480582
147 RY*(22)C4 s(0.00%)p1.00(99.83%)d0.00(0.17%) 0.000004154 - 0.423497592
148 RY*(1)C5 s(0.54%)p99.99(95.32%)d7.68(4.14%) 0.008148168 - 1.031830278
149 RY*(2)C5 s(0.00%)p1.00(89.71%)d0.11(10.29%) 0.003412110 - 0.932793246
150 RY*(3)C5 s(91.15%)p0.03(2.88%)d0.07(5.97%) 0.002207771 - 0.663396648
151 RY*(4)C5 s(0.00%)p1.00(90.06%)d0.11(9.94%) 0.001368446 - 0.462270202
152 RY*(5)C5 s(0.00%)p1.00(22.74%)d3.40(77.26%) 0.000472906 - 1.537008660
153 RY*(6)C5 s(1.15%)p13.06(14.96%)d73.25(83.90%) 0.000467343 - 1.727259482
154 RY*(7)C5 s(0.00%)p1.00(0.17%)d99.99(99.83%) 0.000366585 - 2.992605587
155 RY*(8)C5 s(13.70%)p0.28(3.87%)d6.02(82.43%) 0.000169323 - 1.403586481
156 RY*(9)C5 s(0.00%)p1.00(30.96%)d2.23(69.04%) 0.000092362 - 1.555200090
157 RY*(10)C5 s(2.37%)p25.76(61.16%)d15.36(36.46%) 0.000058895 - 2.297561415
158 RY*(11)C5 s(0.00%)p1.00(78.93%)d0.27(21.07%) 0.000063694 - 3.185422325
159 RY*(12)C5 s(29.48%)p1.96(57.86%)d0.43(12.66%) 0.000032526 - 1.672161343
160 RY*(13)C5 s(0.00%)p1.00(37.29%)d1.68(62.71%) 0.000033403 - 2.519056296
161 RY*(14)C5 s(0.00%)p1.00(71.45%)d0.40(28.55%) 0.000005994 - 1.757465446
162 RY*(15)C5 s(0.00%)p1.00(98.63%)d0.01(1.37%) 0.000000451 - 0.840579517
163 RY*(16)C5 s(0.00%)p1.00(5.80%)d16.24(94.20%) 0.000000028 - 3.250814358
164 RY*(17)C5 s(0.00%)p1.00(74.40%)d0.34(25.60%) 0.000000012 - 1.906738566
165 RY*(18)C5 s(99.74%)p0.00(0.12%)d0.00(0.14%) 0.000001660 - 22.594005196
166 RY*(19)C5 s(38.04%)p1.28(48.70%)d0.35(13.26%) 0.000003405 - 2.265665435
167 RY*(20)C5 s(0.24%)p10.77(2.63%)d99.99(97.12%) 0.000003101 - 3.568179614
168 RY*(21)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000005 - 1.489273307
169 RY*(22)C5 s(23.14%)p0.57(13.19%)d2.75(63.67%) 0.000006928 - 2.572681195
170 RY*(1)C6 s(3.25%)p27.44(89.06%)d2.37(7.69%) 0.008595345 - 1.079009430
171 RY*(2)C6 s(1.92%)p49.24(94.30%)d1.98(3.78%) 0.003173636 - 1.160905750
172 RY*(3)C6 s(0.00%)p1.00(87.13%)d0.15(12.87%) 0.001203245 - 0.510078965
173 RY*(4)C6 s(29.60%)p0.71(20.95%)d1.67(49.45%) 0.001034859 - 1.270806177
174 RY*(5)C6 s(17.75%)p1.82(32.32%)d2.81(49.93%) 0.000574102 - 1.877611917
175 RY*(6)C6 s(0.00%)p1.00(0.57%)d99.99(99.43%) 0.000419422 - 2.631611995
176 RY*(7)C6 s(28.77%)p0.27(7.65%)d2.21(63.58%) 0.000174842 - 2.160504204
177 RY*(8)C6 s(21.35%)p0.54(11.45%)d3.15(67.20%) 0.000155721 - 1.799396343
178 RY*(9)C6 s(5.92%)p13.04(77.24%)d2.84(16.84%) 0.000051403 - 1.689832507
179 RY*(10)C6 s(4.37%)p14.28(62.36%)d7.62(33.27%) 0.000041948 - 2.252261838
180 RY*(11)C6 s(3.49%)p13.18(45.98%)d14.49(50.53%) 0.000010998 - 2.609745031
181 RY*(12)C6 s(9.59%)p2.03(19.46%)d7.40(70.95%) 0.000013185 - 1.894241406
182 RY*(13)C6 s(0.00%)p1.00(9.75%)d9.25(90.25%) 0.000002681 - 1.384717378
183 RY*(14)C6 s(0.00%)p1.00(0.18%)d99.99(99.82%) 0.000000657 - 2.546202466
184 RY*(15)C6 s(98.65%)p0.00(0.16%)d0.01(1.19%) 0.000003990 - 19.943785100
185 RY*(16)C6 s(0.00%)p1.00(3.61%)d26.69(96.39%) 0.000000254 - 2.050437153
186 RY*(17)C6 s(3.35%)p11.64(38.95%)d17.24(57.70%) 0.000007865 - 2.438808250
187 RY*(18)C6 s(66.29%)p0.06(3.77%)d0.45(29.94%) 0.000008674 - 2.863623051
188 RY*(19)C6 s(0.00%)p1.00(99.55%)d0.00(0.45%) 0.000001431 - 2.784429646
189 RY*(20)C6 s(1.97%)p2.28(4.49%)d47.46(93.54%) 0.000008993 - 3.374065370
190 RY*(21)C6 s(3.85%)p23.91(92.05%)d1.07(4.10%) 0.000005977 - 2.950480580
191 RY*(22)C6 s(0.00%)p1.00(99.22%)d0.01(0.78%) 0.000003639 - 0.406305893
192 RY*(1)H7 s(98.64%)p0.01(1.36%) 0.000538346 - 1.114662616
193 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000217174 - 1.891571713
194 RY*(3)H7 s(95.16%)p0.05(4.84%) 0.000173172 - 2.163775315
195 RY*(4)H7 s(3.58%)p26.92(96.42%) 0.000072644 - 2.508942163
196 RY*(5)H7 s(2.65%)p36.68(97.35%) 0.000035655 - 2.716868364
197 RY*(1)Mg8 s(0.00%)p1.00(97.62%)d0.02(2.38%) 0.017307451 - 0.101465859
198 RY*(2)Mg8 s(5.17%)p17.56(90.70%)d0.80(4.13%) 0.015774902 - 0.623722156
199 RY*(3)Mg8 s(0.00%)p1.00(89.20%)d0.12(10.80%) 0.013966819 - 0.177776708
200 RY*(4)Mg8 s(0.00%)p1.00(12.39%)d7.07(87.61%) 0.003271871 - 0.677622095
201 RY*(5)Mg8 s(17.71%)p1.65(29.26%)d2.99(53.03%) 0.000303729 - 0.481467992
202 RY*(6)Mg8 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000290867 - 0.186007841
203 RY*(7)Mg8 s(43.68%)p0.79(34.59%)d0.50(21.73%) 0.000227469 - 2.081457296
204 RY*(8)Mg8 s(0.00%)p1.00(85.58%)d0.17(14.42%) 0.000180960 - 0.489390852
205 RY*(9)Mg8 s(0.00%)p1.00(31.75%)d2.15(68.25%) 0.000128846 - 1.005167685
206 RY*(10)Mg8 s(7.33%)p8.70(63.74%)d3.95(28.92%) 0.000098996 - 0.762404598
207 RY*(11)Mg8 s(30.89%)p1.14(35.18%)d1.10(33.92%) 0.000059280 - 0.792856860
208 RY*(12)Mg8 s(15.75%)p0.63(9.97%)d4.72(74.28%) 0.000060602 - 1.591320144
209 RY*(13)Mg8 s(5.93%)p7.10(42.09%)d8.77(51.98%) 0.000032218 - 1.124629088
210 RY*(14)Mg8 s(0.00%)p1.00(98.37%)d0.02(1.63%) 0.000019486 - 0.309983880
211 RY*(15)Mg8 s(0.00%)p1.00(40.08%)d1.49(59.92%) 0.000028183 - 0.657147634
212 RY*(16)Mg8 s(0.00%)p1.00(7.02%)d13.24(92.98%) 0.000011190 - 0.658266378
213 RY*(17)Mg8 s(9.68%)p7.22(69.84%)d2.12(20.48%) 0.000007303 - 0.575370406
214 RY*(18)Mg8 s(0.00%)p1.00(92.93%)d0.08(7.07%) 0.000000018 - 1.341995525
215 RY*(19)Mg8 s(3.16%)p29.27(92.36%)d1.42(4.48%) 0.000000936 - 5.681818046
216 RY*(20)Mg8 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000087 - 0.753958048
217 RY*(21)Mg8 s(0.00%)p1.00(99.45%)d0.01(0.55%) 0.000000075 - 4.573056790
218 RY*(22)Mg8 s(99.98%)p0.00(0.01%)d0.00(0.01%) 0.000000014 - 99.827029887
219 RY*(23)Mg8 s(0.00%)p1.00(92.21%)d0.08(7.79%) 0.000000903 - 0.544244020
220 RY*(24)Mg8 s(0.00%)p1.00(55.27%)d0.81(44.73%) 0.000005797 - 0.686451393
221 RY*(25)Mg8 s(90.30%)p0.05(4.92%)d0.05(4.78%) 0.000008651 - 0.363411368
222 RY*(26)Mg8 s(12.52%)p0.50(6.28%)d6.49(81.20%) 0.000000903 - 1.190705557
223 RY*(27)Mg8 s(0.00%)p1.00(98.19%)d0.02(1.81%) 0.000002794 - 1.057526669
224 RY*(28)Mg8 s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.000001519 - 4.842170386
225 RY*(29)Mg8 s(58.63%)p0.35(20.75%)d0.35(20.62%) 0.000001637 - 3.337832741
226 RY*(1)Br9 s(65.60%)p0.29(18.72%)d0.24(15.68%) 0.000262160 - 0.389720869
227 RY*(2)Br9 s(0.00%)p1.00(55.47%)d0.80(44.53%) 0.000100622 - 1.097573971
228 RY*(3)Br9 s(8.30%)p3.71(30.81%)d7.34(60.89%) 0.000064647 - 0.594153558
229 RY*(4)Br9 s(19.93%)p3.91(78.03%)d0.10(2.04%) 0.000039580 - 0.760963776
230 RY*(5)Br9 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 960.679921067
231 RY*(6)Br9 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000005626 - 0.188905280
232 RY*(7)Br9 s(77.68%)p0.16(12.35%)d0.13(9.98%) 0.000006321 - 0.676631384
233 RY*(8)Br9 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000310 - 2.873870808
234 RY*(9)Br9 s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.000000045 - 13.112457036
235 RY*(10)Br9 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 283.059139730
236 RY*(11)Br9 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000008470 - 0.388800135
237 RY*(12)Br9 s(0.00%)p1.00(100.00%) 0.000002189 - 0.338090914
238 RY*(13)Br9 s(0.00%)p1.00(100.00%) 0.000001067 - 3.173526959
239 RY*(14)Br9 s(0.00%)p1.00(100.00%) 0.000000071 - 13.016114405
240 RY*(15)Br9 s(0.00%)p1.00(100.00%) 0.000000000 - 283.056905850
241 RY*(16)Br9 s(99.53%)p0.00(0.18%)d0.00(0.29%) 0.000000436 - 18.179193897
242 RY*(17)Br9 s(26.74%)p2.25(60.05%)d0.49(13.21%) 0.000001749 - 0.329021238
243 RY*(18)Br9 s(0.38%)p99.99(99.61%)d0.01(0.00%) 0.000003661 - 3.438087724
244 RY*(19)Br9 s(0.03%)p99.99(99.95%)d0.57(0.02%) 0.000000117 - 13.007147539
245 RY*(20)Br9 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 283.050523966
246 RY*(21)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000003259 - 0.346759083
247 RY*(22)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000056 - 2.550245806
248 RY*(23)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000004 - 5.487968354
249 RY*(24)Br9 s(0.00%)p1.00(34.91%)d1.86(65.09%) 0.000001552 - 0.508547679
250 RY*(25)Br9 s(0.00%)p1.00(9.83%)d9.17(90.17%) 0.000000579 - 2.200832526
251 RY*(26)Br9 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000000027 - 5.508783411
252 RY*(27)Br9 s(0.00%)p1.00(0.17%)d99.99(99.83%) 0.000006951 - 0.487513045
253 RY*(28)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000903 - 2.686309889
254 RY*(29)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000036 - 5.470381258
255 RY*(30)Br9 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000003312 - 0.350874604
256 RY*(31)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000051 - 2.554619788
257 RY*(32)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000002 - 5.487780158
258 RY*(33)Br9 s(99.98%)p0.00(0.02%)d0.00(0.01%) 0.000000015 - 96.538247285
259 RY*(34)Br9 s(1.54%)p0.25(0.39%)d63.78(98.08%) 0.000001430 - 2.783587984
260 RY*(35)Br9 s(0.30%)p0.73(0.22%)d99.99(99.49%) 0.000000247 - 5.476566804
261 RY*(1)H10 s(98.64%)p0.01(1.36%) 0.000538346 - 1.114662616
262 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000217174 - 1.891571713
263 RY*(3)H10 s(95.16%)p0.05(4.84%) 0.000173172 - 2.163775315
264 RY*(4)H10 s(3.58%)p26.92(96.42%) 0.000072644 - 2.508942164
265 RY*(5)H10 s(2.65%)p36.68(97.35%) 0.000035655 - 2.716868364
266 RY*(1)H11 s(99.46%)p0.01(0.54%) 0.000567830 - 1.093580125
267 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000200448 - 1.914479223
268 RY*(3)H11 s(93.28%)p0.07(6.72%) 0.000160387 - 2.160294346
269 RY*(4)H11 s(0.16%)p99.99(99.84%) 0.000057975 - 2.542433293
270 RY*(5)H11 s(7.14%)p13.00(92.86%) 0.000042081 - 2.694724990
271 RY*(1)H12 s(99.68%)p0.00(0.32%) 0.000479377 - 1.112076517
272 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000196988 - 1.913785627
273 RY*(3)H12 s(90.34%)p0.11(9.66%) 0.000183213 - 2.146770894
274 RY*(4)H12 s(0.00%)p1.00(100.00%) 0.000054296 - 2.546561258
275 RY*(5)H12 s(10.02%)p8.98(89.98%) 0.000039545 - 2.640271196
276 RY*(1)H13 s(99.46%)p0.01(0.54%) 0.000567830 - 1.093580125
277 RY*(2)H13 s(0.00%)p1.00(100.00%) 0.000200448 - 1.914479223
278 RY*(3)H13 s(93.28%)p0.07(6.72%) 0.000160387 - 2.160294346
279 RY*(4)H13 s(0.16%)p99.99(99.84%) 0.000057975 - 2.542433293
280 RY*(5)H13 s(7.14%)p13.00(92.86%) 0.000042081 - 2.694724990

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.979167821 - -0.698457772
2 BD(1)C1-C6 3, 4 1.979741621 - -0.698836632
3 BD(2)C1-C6 5, 6 1.667158337 - -0.251656591
4 BD(1)C1-H13 7, 8 1.978082879 - -0.514990376
5 BD(1)C2-C3 9, 10 1.979167821 - -0.698457772
6 BD(2)C2-C3 11, 12 1.658730263 - -0.251689824
7 BD(1)C2-H12 13, 14 1.979411475 - -0.517087873
8 BD(1)C3-C4 15, 16 1.979741621 - -0.698836632
9 BD(1)C3-H11 17, 18 1.978082879 - -0.514990376
10 BD(1)C4-C5 19, 20 1.978711808 - -0.698399925
11 BD(2)C4-C5 21, 22 1.659943495 - -0.247010670
12 BD(1)C4-H10 23, 24 1.979031853 - -0.512024895
13 BD(1)C5-C6 25, 26 1.978711808 - -0.698399925
14 BD(1)C6-H7 27, 28 1.979031853 - -0.512024895
15 CR(1)C1 29 1.999124805 - -10.029070512
16 CR(1)C2 30 1.999145775 - -10.030840008
17 CR(1)C3 31 1.999124805 - -10.029070512
18 CR(1)C4 32 1.999169332 - -10.030695455
19 CR(1)C5 33 1.999120721 - -10.019800671
20 CR(1)C6 34 1.999169332 - -10.030695455
21 CR(1)Mg8 35 1.999999494 - -46.359603128
22 CR(2)Mg8 36 1.999203098 - -3.568972508
23 CR(3)Mg8 37 1.999780045 - -1.877901583
24 CR(4)Mg8 38 1.999789548 - -1.878431446
25 CR(5)Mg8 39 1.999535750 - -1.865080683
26 CR(1)Br9 40 1.999999999 - -481.071641405
27 CR(2)Br9 41 1.999999985 - -61.515466191
28 CR(3)Br9 42 1.999951028 - -11.042671385
29 CR(4)Br9 43 1.999997957 - -40.398904554
30 CR(5)Br9 44 1.999994054 - -22.331818375
31 CR(6)Br9 45 1.999997881 - -40.398931803
32 CR(7)Br9 46 1.999993873 - -22.331869819
33 CR(8)Br9 47 1.999993167 - -40.400498592
34 CR(9)Br9 48 1.999982344 - -22.335076675
35 CR(10)Br9 49 1.999991677 - -2.589474953
36 CR(11)Br9 50 1.999962359 - -2.592654140
37 CR(12)Br9 51 1.999955607 - -2.592698169
38 CR(13)Br9 52 1.999989805 - -2.589474359
39 CR(14)Br9 53 1.999941646 - -2.593887988
40 LP(1)C5 54 1.714523938 - -0.308226360
41 LP*(1)Mg8 55 0.403679752 - -0.048389477
42 LP(1)Br9 56 1.999490039 - -0.883797617
43 LP(2)Br9 57 1.986205818 - -0.288088132
44 LP(3)Br9 58 1.985438174 - -0.288272840
45 LP(4)Br9 59 1.822889540 - -0.396585709
46 RY*(1)C1 60 0.007684499 - 1.163617776
47 RY*(2)C1 61 0.002145465 - 1.351732169
48 RY*(3)C1 62 0.001163076 - 0.442469621
49 RY*(4)C1 63 0.000967416 - 1.424715547
50 RY*(5)C1 64 0.000629638 - 1.729899634
51 RY*(6)C1 65 0.000369592 - 2.851245985
52 RY*(7)C1 66 0.000159084 - 1.660183535
53 RY*(8)C1 67 0.000102983 - 1.966778946
54 RY*(9)C1 68 0.000069283 - 1.812148082
55 RY*(10)C1 69 0.000066439 - 2.117280059
56 RY*(11)C1 70 0.000021351 - 1.896580378
57 RY*(12)C1 71 0.000030840 - 2.064908178
58 RY*(13)C1 72 0.000000004 - 1.961737742
59 RY*(14)C1 73 0.000000084 - 1.868460403
60 RY*(15)C1 74 0.000001620 - 20.252721718
61 RY*(16)C1 75 0.000000002 - 1.997215720
62 RY*(17)C1 76 0.000007717 - 2.689433751
63 RY*(18)C1 77 0.000001539 - 2.928737411
64 RY*(19)C1 78 0.000008140 - 2.974288257
65 RY*(20)C1 79 0.000004006 - 3.256133070
66 RY*(21)C1 80 0.000001025 - 0.438062871
67 RY*(22)C1 81 0.000000126 - 2.785173692
68 RY*(1)C2 82 0.006608499 - 1.265415758
69 RY*(2)C2 83 0.002146622 - 1.395453262
70 RY*(3)C2 84 0.001230469 - 0.387124841
71 RY*(4)C2 85 0.000851814 - 1.411338119
72 RY*(5)C2 86 0.000574079 - 1.656083303
73 RY*(6)C2 87 0.000367855 - 2.996560771
74 RY*(7)C2 88 0.000130761 - 2.468727788
75 RY*(8)C2 89 0.000106756 - 2.016564017
76 RY*(9)C2 90 0.000064685 - 2.342450486
77 RY*(10)C2 91 0.000051151 - 1.342354571
78 RY*(11)C2 92 0.000028857 - 2.600003691
79 RY*(12)C2 93 0.000004299 - 3.169034537
80 RY*(13)C2 94 0.000001938 - 20.220841169
81 RY*(14)C2 95 0.000000000 - 1.482209796
82 RY*(15)C2 96 0.000000002 - 1.379288737
83 RY*(16)C2 97 0.000000011 - 2.868737414
84 RY*(17)C2 98 0.000001133 - 0.423139455
85 RY*(18)C2 99 0.000005897 - 2.245216403
86 RY*(19)C2 100 0.000000000 - 2.792251575
87 RY*(20)C2 101 0.000001452 - 3.211291708
88 RY*(21)C2 102 0.000000438 - 0.723987091
89 RY*(22)C2 103 0.000003627 - 3.297711529
90 RY*(1)C3 104 0.007684499 - 1.163617776
91 RY*(2)C3 105 0.002145465 - 1.351732169
92 RY*(3)C3 106 0.001119448 - 0.406228262
93 RY*(4)C3 107 0.000967416 - 1.424715549
94 RY*(5)C3 108 0.000629638 - 1.729899619
95 RY*(6)C3 109 0.000383812 - 2.887859124
96 RY*(7)C3 110 0.000159084 - 1.660183567
97 RY*(8)C3 111 0.000102983 - 1.966778993
98 RY*(9)C3 112 0.000069489 - 1.535642395
99 RY*(10)C3 113 0.000066232 - 2.393786008
100 RY*(11)C3 114 0.000032346 - 2.156185363
101 RY*(12)C3 115 0.000018313 - 1.780435468
102 RY*(13)C3 116 0.000000004 - 1.866928577
103 RY*(14)C3 117 0.000000083 - 1.962501892
104 RY*(15)C3 118 0.000001593 - 19.508126279
105 RY*(16)C3 119 0.000000002 - 1.998247307
106 RY*(17)C3 120 0.000001025 - 0.437968679
107 RY*(18)C3 121 0.000001571 - 2.950450469
108 RY*(19)C3 122 0.000000126 - 2.784966791
109 RY*(20)C3 123 0.000003243 - 3.431074953
110 RY*(21)C3 124 0.000008518 - 3.521888572
111 RY*(22)C3 125 0.000009629 - 2.714641332
112 RY*(1)C4 126 0.008595345 - 1.079009430
113 RY*(2)C4 127 0.003173636 - 1.160905749
114 RY*(3)C4 128 0.001309744 - 0.570818748
115 RY*(4)C4 129 0.001034859 - 1.270806174
116 RY*(5)C4 130 0.000574102 - 1.877611902
117 RY*(6)C4 131 0.000386672 - 2.569772671
118 RY*(7)C4 132 0.000174842 - 2.160504184
119 RY*(8)C4 133 0.000155721 - 1.799396209
120 RY*(9)C4 134 0.000051403 - 1.689832514
121 RY*(10)C4 135 0.000041948 - 2.252261510
122 RY*(11)C4 136 0.000010998 - 2.609745022
123 RY*(12)C4 137 0.000013185 - 1.894241324
124 RY*(13)C4 138 0.000002522 - 1.512545694
125 RY*(14)C4 139 0.000000387 - 2.366736180
126 RY*(15)C4 140 0.000003990 - 19.943787070
127 RY*(16)C4 141 0.000000135 - 2.082154609
128 RY*(17)C4 142 0.000007865 - 2.438808118
129 RY*(18)C4 143 0.000008674 - 2.863621814
130 RY*(19)C4 144 0.000001463 - 2.787167408
131 RY*(20)C4 145 0.000008993 - 3.374065349
132 RY*(21)C4 146 0.000005977 - 2.950480582
133 RY*(22)C4 147 0.000004154 - 0.423497592
134 RY*(1)C5 148 0.008148168 - 1.031830278
135 RY*(2)C5 149 0.003412110 - 0.932793246
136 RY*(3)C5 150 0.002207771 - 0.663396648
137 RY*(4)C5 151 0.001368446 - 0.462270202
138 RY*(5)C5 152 0.000472906 - 1.537008660
139 RY*(6)C5 153 0.000467343 - 1.727259482
140 RY*(7)C5 154 0.000366585 - 2.992605587
141 RY*(8)C5 155 0.000169323 - 1.403586481
142 RY*(9)C5 156 0.000092362 - 1.555200090
143 RY*(10)C5 157 0.000058895 - 2.297561415
144 RY*(11)C5 158 0.000063694 - 3.185422325
145 RY*(12)C5 159 0.000032526 - 1.672161343
146 RY*(13)C5 160 0.000033403 - 2.519056296
147 RY*(14)C5 161 0.000005994 - 1.757465446
148 RY*(15)C5 162 0.000000451 - 0.840579517
149 RY*(16)C5 163 0.000000028 - 3.250814358
150 RY*(17)C5 164 0.000000012 - 1.906738566
151 RY*(18)C5 165 0.000001660 - 22.594005196
152 RY*(19)C5 166 0.000003405 - 2.265665435
153 RY*(20)C5 167 0.000003101 - 3.568179614
154 RY*(21)C5 168 0.000000005 - 1.489273307
155 RY*(22)C5 169 0.000006928 - 2.572681195
156 RY*(1)C6 170 0.008595345 - 1.079009430
157 RY*(2)C6 171 0.003173636 - 1.160905750
158 RY*(3)C6 172 0.001203245 - 0.510078965
159 RY*(4)C6 173 0.001034859 - 1.270806177
160 RY*(5)C6 174 0.000574102 - 1.877611917
161 RY*(6)C6 175 0.000419422 - 2.631611995
162 RY*(7)C6 176 0.000174842 - 2.160504204
163 RY*(8)C6 177 0.000155721 - 1.799396343
164 RY*(9)C6 178 0.000051403 - 1.689832507
165 RY*(10)C6 179 0.000041948 - 2.252261838
166 RY*(11)C6 180 0.000010998 - 2.609745031
167 RY*(12)C6 181 0.000013185 - 1.894241406
168 RY*(13)C6 182 0.000002681 - 1.384717378
169 RY*(14)C6 183 0.000000657 - 2.546202466
170 RY*(15)C6 184 0.000003990 - 19.943785100
171 RY*(16)C6 185 0.000000254 - 2.050437153
172 RY*(17)C6 186 0.000007865 - 2.438808250
173 RY*(18)C6 187 0.000008674 - 2.863623051
174 RY*(19)C6 188 0.000001431 - 2.784429646
175 RY*(20)C6 189 0.000008993 - 3.374065370
176 RY*(21)C6 190 0.000005977 - 2.950480580
177 RY*(22)C6 191 0.000003639 - 0.406305893
178 RY*(1)H7 192 0.000538346 - 1.114662616
179 RY*(2)H7 193 0.000217174 - 1.891571713
180 RY*(3)H7 194 0.000173172 - 2.163775315
181 RY*(4)H7 195 0.000072644 - 2.508942163
182 RY*(5)H7 196 0.000035655 - 2.716868364
183 RY*(1)Mg8 197 0.017307451 - 0.101465859
184 RY*(2)Mg8 198 0.015774902 - 0.623722156
185 RY*(3)Mg8 199 0.013966819 - 0.177776708
186 RY*(4)Mg8 200 0.003271871 - 0.677622095
187 RY*(5)Mg8 201 0.000303729 - 0.481467992
188 RY*(6)Mg8 202 0.000290867 - 0.186007841
189 RY*(7)Mg8 203 0.000227469 - 2.081457296
190 RY*(8)Mg8 204 0.000180960 - 0.489390852
191 RY*(9)Mg8 205 0.000128846 - 1.005167685
192 RY*(10)Mg8 206 0.000098996 - 0.762404598
193 RY*(11)Mg8 207 0.000059280 - 0.792856860
194 RY*(12)Mg8 208 0.000060602 - 1.591320144
195 RY*(13)Mg8 209 0.000032218 - 1.124629088
196 RY*(14)Mg8 210 0.000019486 - 0.309983880
197 RY*(15)Mg8 211 0.000028183 - 0.657147634
198 RY*(16)Mg8 212 0.000011190 - 0.658266378
199 RY*(17)Mg8 213 0.000007303 - 0.575370406
200 RY*(18)Mg8 214 0.000000018 - 1.341995525
201 RY*(19)Mg8 215 0.000000936 - 5.681818046
202 RY*(20)Mg8 216 0.000000087 - 0.753958048
203 RY*(21)Mg8 217 0.000000075 - 4.573056790
204 RY*(22)Mg8 218 0.000000014 - 99.827029887
205 RY*(23)Mg8 219 0.000000903 - 0.544244020
206 RY*(24)Mg8 220 0.000005797 - 0.686451393
207 RY*(25)Mg8 221 0.000008651 - 0.363411368
208 RY*(26)Mg8 222 0.000000903 - 1.190705557
209 RY*(27)Mg8 223 0.000002794 - 1.057526669
210 RY*(28)Mg8 224 0.000001519 - 4.842170386
211 RY*(29)Mg8 225 0.000001637 - 3.337832741
212 RY*(1)Br9 226 0.000262160 - 0.389720869
213 RY*(2)Br9 227 0.000100622 - 1.097573971
214 RY*(3)Br9 228 0.000064647 - 0.594153558
215 RY*(4)Br9 229 0.000039580 - 0.760963776
216 RY*(5)Br9 230 0.000000000 - 960.679921067
217 RY*(6)Br9 231 0.000005626 - 0.188905280
218 RY*(7)Br9 232 0.000006321 - 0.676631384
219 RY*(8)Br9 233 0.000000310 - 2.873870808
220 RY*(9)Br9 234 0.000000045 - 13.112457036
221 RY*(10)Br9 235 0.000000000 - 283.059139730
222 RY*(11)Br9 236 0.000008470 - 0.388800135
223 RY*(12)Br9 237 0.000002189 - 0.338090914
224 RY*(13)Br9 238 0.000001067 - 3.173526959
225 RY*(14)Br9 239 0.000000071 - 13.016114405
226 RY*(15)Br9 240 0.000000000 - 283.056905850
227 RY*(16)Br9 241 0.000000436 - 18.179193897
228 RY*(17)Br9 242 0.000001749 - 0.329021238
229 RY*(18)Br9 243 0.000003661 - 3.438087724
230 RY*(19)Br9 244 0.000000117 - 13.007147539
231 RY*(20)Br9 245 0.000000001 - 283.050523966
232 RY*(21)Br9 246 0.000003259 - 0.346759083
233 RY*(22)Br9 247 0.000000056 - 2.550245806
234 RY*(23)Br9 248 0.000000004 - 5.487968354
235 RY*(24)Br9 249 0.000001552 - 0.508547679
236 RY*(25)Br9 250 0.000000579 - 2.200832526
237 RY*(26)Br9 251 0.000000027 - 5.508783411
238 RY*(27)Br9 252 0.000006951 - 0.487513045
239 RY*(28)Br9 253 0.000000903 - 2.686309889
240 RY*(29)Br9 254 0.000000036 - 5.470381258
241 RY*(30)Br9 255 0.000003312 - 0.350874604
242 RY*(31)Br9 256 0.000000051 - 2.554619788
243 RY*(32)Br9 257 0.000000002 - 5.487780158
244 RY*(33)Br9 258 0.000000015 - 96.538247285
245 RY*(34)Br9 259 0.000001430 - 2.783587984
246 RY*(35)Br9 260 0.000000247 - 5.476566804
247 RY*(1)H10 261 0.000538346 - 1.114662616
248 RY*(2)H10 262 0.000217174 - 1.891571713
249 RY*(3)H10 263 0.000173172 - 2.163775315
250 RY*(4)H10 264 0.000072644 - 2.508942164
251 RY*(5)H10 265 0.000035655 - 2.716868364
252 RY*(1)H11 266 0.000567830 - 1.093580125
253 RY*(2)H11 267 0.000200448 - 1.914479223
254 RY*(3)H11 268 0.000160387 - 2.160294346
255 RY*(4)H11 269 0.000057975 - 2.542433293
256 RY*(5)H11 270 0.000042081 - 2.694724990
257 RY*(1)H12 271 0.000479377 - 1.112076517
258 RY*(2)H12 272 0.000196988 - 1.913785627
259 RY*(3)H12 273 0.000183213 - 2.146770894
260 RY*(4)H12 274 0.000054296 - 2.546561258
261 RY*(5)H12 275 0.000039545 - 2.640271196
262 RY*(1)H13 276 0.000567830 - 1.093580125
263 RY*(2)H13 277 0.000200448 - 1.914479223
264 RY*(3)H13 278 0.000160387 - 2.160294346
265 RY*(4)H13 279 0.000057975 - 2.542433293
266 RY*(5)H13 280 0.000042081 - 2.694724990
267 BD*(1)C1-C2 0.016790132 - 0.571575275
268 BD*(1)C1-C6 0.025256444 - 0.566745381
269 BD*(2)C1-C6 0.329717896 - 0.029215063
270 BD*(1)C1-H13 0.014671744 - 0.433316389
271 BD*(1)C2-C3 0.016790133 - 0.571575276
272 BD*(2)C2-C3 0.330856417 - 0.029479607
273 BD*(1)C2-H12 0.014458318 - 0.433071533
274 BD*(1)C3-C4 0.025256444 - 0.566745381
275 BD*(1)C3-H11 0.014671744 - 0.433316388
276 BD*(1)C4-C5 0.016741119 - 0.558064105
277 BD*(2)C4-C5 0.335813248 - 0.026154072
278 BD*(1)C4-H10 0.018995559 - 0.430529515
279 BD*(1)C5-C6 0.016741119 - 0.558064105
280 BD*(1)C6-H7 0.018995559 - 0.430529515

Quote

YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON