WebMO Job Summary

395870: C8H11B anti-Markovnikov BH3 styrene TS, 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 C8H11B
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -336.369556618 Hartree
Dipole Moment 2.2682 Debye
Server class (397443)
CPU time 487.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.9761610 0.13263045463
b 1.0757004 0.03588150306
c 0.9351615 0.03119362996

Partial Charges

Atom Symbol Charge
1 C -0.136915  
2 C -0.093315  
3 C -0.132445  
4 C -0.614374  
5 C 0.935160  
6 C -0.220298  
7 H 0.079716  
8 C 0.004794  
9 C -0.460842  
10 H 0.157210  
11 H 0.147135  
12 H 0.099460  
13 H 0.081929  
14 H 0.083854  
15 H 0.083046  
16 H 0.084068  
17 H 0.107528  
18 B -0.152656  
19 H -0.020086  
20 H -0.032970  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -10.23165
2 - 2 - -10.20197
3 - 2 - -10.19334
4 - 2 - -10.17883
5 - 2 - -10.17835
6 - 2 - -10.17776
7 - 2 - -10.17765
8 - 2 - -10.17601
9 - 2 - -6.7045
10 - 2 - -0.8734
11 - 2 - -0.83161
12 - 2 - -0.75618
13 - 2 - -0.75218
14 - 2 - -0.64721
15 - 2 - -0.61499
16 - 2 - -0.58534
17 - 2 - -0.53489
18 - 2 - -0.5204
19 - 2 - -0.49808
20 - 2 - -0.47028
21 - 2 - -0.45671
22 - 2 - -0.4373
23 - 2 - -0.42814
24 - 2 - -0.39848
25 - 2 - -0.38382
26 - 2 - -0.35878
27 - 2 - -0.35179
28 - 2 - -0.34123
29 - 2 - -0.32375
30 - 2 - -0.31622
31 - 2 - -0.26194
32 - 2 - -0.24141
33 - 0 - -0.04308
34 - 0 - -0.01839
35 - 0 - -0.00542
36 - 0 - 0.00335
37 - 0 - 0.01018
38 - 0 - 0.01609
39 - 0 - 0.02933
40 - 0 - 0.03261
41 - 0 - 0.0383
42 - 0 - 0.04793
43 - 0 - 0.0581
44 - 0 - 0.05886
45 - 0 - 0.06242
46 - 0 - 0.06435
47 - 0 - 0.07557
48 - 0 - 0.08755
49 - 0 - 0.09424
50 - 0 - 0.09766
51 - 0 - 0.09981
52 - 0 - 0.10887
53 - 0 - 0.11373
54 - 0 - 0.12336
55 - 0 - 0.13188
56 - 0 - 0.13533
57 - 0 - 0.14105
58 - 0 - 0.14656
59 - 0 - 0.15014
60 - 0 - 0.15443
61 - 0 - 0.15993
62 - 0 - 0.16766
63 - 0 - 0.17257
64 - 0 - 0.17882
65 - 0 - 0.18414
66 - 0 - 0.18756
67 - 0 - 0.19965
68 - 0 - 0.20158
69 - 0 - 0.20463
70 - 0 - 0.21013
71 - 0 - 0.21369
72 - 0 - 0.21665
73 - 0 - 0.22258
74 - 0 - 0.23106
75 - 0 - 0.23657
76 - 0 - 0.23984
77 - 0 - 0.24482
78 - 0 - 0.25229
79 - 0 - 0.25728
80 - 0 - 0.26034
81 - 0 - 0.27042
82 - 0 - 0.27298
83 - 0 - 0.28298
84 - 0 - 0.29259
85 - 0 - 0.31248
86 - 0 - 0.31959
87 - 0 - 0.32077
88 - 0 - 0.33428
89 - 0 - 0.3434
90 - 0 - 0.35579
91 - 0 - 0.36907
92 - 0 - 0.38728
93 - 0 - 0.39673
94 - 0 - 0.40816
95 - 0 - 0.43085
96 - 0 - 0.46897
97 - 0 - 0.4857
98 - 0 - 0.49507
99 - 0 - 0.50404
100 - 0 - 0.51336
101 - 0 - 0.51761
102 - 0 - 0.52055
103 - 0 - 0.52528
104 - 0 - 0.53204
105 - 0 - 0.5356
106 - 0 - 0.54609
107 - 0 - 0.55515
108 - 0 - 0.55668
109 - 0 - 0.56941
110 - 0 - 0.58569
111 - 0 - 0.60269
112 - 0 - 0.60654
113 - 0 - 0.6117
114 - 0 - 0.62657
115 - 0 - 0.63253
116 - 0 - 0.63956
117 - 0 - 0.64128
118 - 0 - 0.6503
119 - 0 - 0.65711
120 - 0 - 0.66109
121 - 0 - 0.66949
122 - 0 - 0.67618
123 - 0 - 0.68904
124 - 0 - 0.6972
125 - 0 - 0.70851
126 - 0 - 0.71658
127 - 0 - 0.72432
128 - 0 - 0.73971
129 - 0 - 0.74152
130 - 0 - 0.76708
131 - 0 - 0.76921
132 - 0 - 0.77829
133 - 0 - 0.78172
134 - 0 - 0.79925
135 - 0 - 0.80488
136 - 0 - 0.80926
137 - 0 - 0.8191
138 - 0 - 0.82105
139 - 0 - 0.8317
140 - 0 - 0.83967
141 - 0 - 0.84703
142 - 0 - 0.86861
143 - 0 - 0.89099
144 - 0 - 0.9091
145 - 0 - 0.927
146 - 0 - 0.9443
147 - 0 - 0.96911
148 - 0 - 0.99156
149 - 0 - 0.99748
150 - 0 - 1.05199
151 - 0 - 1.05762
152 - 0 - 1.0745
153 - 0 - 1.0994
154 - 0 - 1.11664
155 - 0 - 1.1393
156 - 0 - 1.15702
157 - 0 - 1.17056
158 - 0 - 1.19835
159 - 0 - 1.21988
160 - 0 - 1.22135
161 - 0 - 1.2437
162 - 0 - 1.26206
163 - 0 - 1.28327
164 - 0 - 1.29864
165 - 0 - 1.32288
166 - 0 - 1.33094
167 - 0 - 1.3348
168 - 0 - 1.35797
169 - 0 - 1.36243
170 - 0 - 1.40205
171 - 0 - 1.41741
172 - 0 - 1.42524
173 - 0 - 1.46135
174 - 0 - 1.4889
175 - 0 - 1.49579
176 - 0 - 1.50355
177 - 0 - 1.528
178 - 0 - 1.56178
179 - 0 - 1.57613
180 - 0 - 1.59756
181 - 0 - 1.62303
182 - 0 - 1.63911
183 - 0 - 1.65335
184 - 0 - 1.67633
185 - 0 - 1.71933
186 - 0 - 1.74352
187 - 0 - 1.77156
188 - 0 - 1.7804
189 - 0 - 1.81607
190 - 0 - 1.83763
191 - 0 - 1.85362
192 - 0 - 1.90133
193 - 0 - 1.9171
194 - 0 - 1.9316
195 - 0 - 1.95314
196 - 0 - 2.0008
197 - 0 - 2.01258
198 - 0 - 2.04123
199 - 0 - 2.07883
200 - 0 - 2.09095
201 - 0 - 2.11792
202 - 0 - 2.14405
203 - 0 - 2.16581
204 - 0 - 2.20907
205 - 0 - 2.22013
206 - 0 - 2.23511
207 - 0 - 2.2642
208 - 0 - 2.30562
209 - 0 - 2.32985
210 - 0 - 2.33725
211 - 0 - 2.34553
212 - 0 - 2.36626
213 - 0 - 2.40222
214 - 0 - 2.44091
215 - 0 - 2.49731
216 - 0 - 2.57106
217 - 0 - 2.58461
218 - 0 - 2.62996
219 - 0 - 2.64984
220 - 0 - 2.66083
221 - 0 - 2.66678
222 - 0 - 2.678
223 - 0 - 2.70808
224 - 0 - 2.72883
225 - 0 - 2.73439
226 - 0 - 2.75292
227 - 0 - 2.76281
228 - 0 - 2.7757
229 - 0 - 2.79914
230 - 0 - 2.84167
231 - 0 - 2.84279
232 - 0 - 2.86644
233 - 0 - 2.87803
234 - 0 - 2.90985
235 - 0 - 2.94294
236 - 0 - 2.97546
237 - 0 - 2.99971
238 - 0 - 3.0285
239 - 0 - 3.0709
240 - 0 - 3.08562
241 - 0 - 3.0933
242 - 0 - 3.13323
243 - 0 - 3.14568
244 - 0 - 3.16865
245 - 0 - 3.18179
246 - 0 - 3.20844
247 - 0 - 3.21283
248 - 0 - 3.25275
249 - 0 - 3.26612
250 - 0 - 3.28947
251 - 0 - 3.29874
252 - 0 - 3.30647
253 - 0 - 3.3139
254 - 0 - 3.32163
255 - 0 - 3.33767
256 - 0 - 3.3481
257 - 0 - 3.38231
258 - 0 - 3.39818
259 - 0 - 3.42894
260 - 0 - 3.44988
261 - 0 - 3.45654
262 - 0 - 3.48506
263 - 0 - 3.50464
264 - 0 - 3.53972
265 - 0 - 3.55594
266 - 0 - 3.58083
267 - 0 - 3.59337
268 - 0 - 3.59396
269 - 0 - 3.60744
270 - 0 - 3.62988
271 - 0 - 3.64217
272 - 0 - 3.65194
273 - 0 - 3.66762
274 - 0 - 3.68191
275 - 0 - 3.72444
276 - 0 - 3.7445
277 - 0 - 3.75397
278 - 0 - 3.76778
279 - 0 - 3.77845
280 - 0 - 3.79176
281 - 0 - 3.84618
282 - 0 - 3.87785
283 - 0 - 3.9021
284 - 0 - 3.9286
285 - 0 - 3.93843
286 - 0 - 3.94709
287 - 0 - 3.9723
288 - 0 - 4.04962
289 - 0 - 4.06882
290 - 0 - 4.12568
291 - 0 - 4.13246
292 - 0 - 4.19475
293 - 0 - 4.26958
294 - 0 - 4.54122
295 - 0 - 4.58108
296 - 0 - 4.65336
297 - 0 - 4.79808
298 - 0 - 4.82788
299 - 0 - 5.01422
300 - 0 - 5.30141
301 - 0 - 14.84645
302 - 0 - 23.6688
303 - 0 - 23.95681
304 - 0 - 23.98415
305 - 0 - 24.00927
306 - 0 - 24.0752
307 - 0 - 24.11279
308 - 0 - 24.13989
309 - 0 - 24.16776
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.19387  
2 C -0.20964  
3 C -0.19156  
4 C -0.19832  
5 C -0.04100  
6 C -0.19280  
7 H 0.20278  
8 C -0.31096  
9 C -0.29323  
10 H 0.23033  
11 H 0.22359  
12 H 0.23912  
13 H 0.20296  
14 H 0.20500  
15 H 0.20556  
16 H 0.20565  
17 H 0.13868  
18 B -0.25323  
19 H 0.02320  
20 H 0.00774  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999147901 - -10.030589463
2 C1 Val(2S) 0.947724940 - -0.165568281
3 C1 Ryd(3S) 0.001172938 - 1.309398280
4 C1 Ryd(4S) 0.000105769 - 1.625050132
5 C1 Ryd(5S) 0.000003693 - 20.483655939
6 C1 Val(2p) 1.105809686 - -0.051864089
7 C1 Ryd(4p) 0.005404587 - 0.950793892
8 C1 Ryd(3p) 0.000339060 - 0.442279777
9 C1 Ryd(5p) 0.000147312 - 3.407261587
10 C1 Val(2p) 1.127600862 - -0.054868557
11 C1 Ryd(4p) 0.006003654 - 0.991902567
12 C1 Ryd(3p) 0.000294321 - 0.419554391
13 C1 Ryd(5p) 0.000123452 - 3.425206278
14 C1 Val(2p) 0.993591308 - -0.110073168
15 C1 Ryd(4p) 0.001138266 - 0.514729619
16 C1 Ryd(3p) 0.000360302 - 0.321197523
17 C1 Ryd(5p) 0.000018390 - 2.758102807
18 C1 Ryd(3d) 0.000723363 - 2.283186835
19 C1 Ryd(4d) 0.000846902 - 3.571207235
20 C1 Ryd(3d) 0.000269546 - 1.455921890
21 C1 Ryd(4d) 0.000104829 - 2.971262630
22 C1 Ryd(3d) 0.000254803 - 1.431350935
23 C1 Ryd(4d) 0.000096028 - 2.944216998
24 C1 Ryd(3d) 0.000785392 - 2.108730354
25 C1 Ryd(4d) 0.000393395 - 3.511095531
26 C1 Ryd(3d) 0.001317890 - 1.864929003
27 C1 Ryd(4d) 0.000094052 - 3.235768875
28 C2 Cor(1S) 1.999144320 - -10.029144770
29 C2 Val(2S) 0.949759250 - -0.165475038
30 C2 Ryd(3S) 0.001169637 - 1.099292947
31 C2 Ryd(4S) 0.000101377 - 1.379760074
32 C2 Ryd(5S) 0.000007243 - 21.072243948
33 C2 Val(2p) 1.166775162 - -0.055757866
34 C2 Ryd(4p) 0.006647788 - 1.087248430
35 C2 Ryd(3p) 0.000281421 - 0.402024740
36 C2 Ryd(5p) 0.000059753 - 3.421320735
37 C2 Val(2p) 1.066682978 - -0.051180525
38 C2 Ryd(4p) 0.004679379 - 0.798849043
39 C2 Ryd(3p) 0.000457478 - 0.514304448
40 C2 Ryd(5p) 0.000200889 - 3.403960123
41 C2 Val(2p) 1.006952330 - -0.109878476
42 C2 Ryd(4p) 0.001478924 - 0.508956251
43 C2 Ryd(3p) 0.000342069 - 0.314920427
44 C2 Ryd(5p) 0.000018538 - 2.759530607
45 C2 Ryd(3d) 0.000780117 - 2.117453922
46 C2 Ryd(4d) 0.000451121 - 3.473206851
47 C2 Ryd(3d) 0.000331330 - 1.419205321
48 C2 Ryd(4d) 0.000055436 - 2.879433904
49 C2 Ryd(3d) 0.000176712 - 1.513102088
50 C2 Ryd(4d) 0.000134270 - 2.971946382
51 C2 Ryd(3d) 0.000742460 - 2.276885962
52 C2 Ryd(4d) 0.000777564 - 3.531179651
53 C2 Ryd(3d) 0.001332451 - 1.876937080
54 C2 Ryd(4d) 0.000095337 - 3.198732875
55 C3 Cor(1S) 1.999156353 - -10.031449323
56 C3 Val(2S) 0.947786210 - -0.166373061
57 C3 Ryd(4S) 0.001195298 - 1.334525022
58 C3 Ryd(3S) 0.000110251 - 1.332978927
59 C3 Ryd(5S) 0.000004194 - 20.704955470
60 C3 Val(2p) 1.072443988 - -0.049906672
61 C3 Ryd(4p) 0.004554198 - 0.837819608
62 C3 Ryd(3p) 0.000366973 - 0.525515247
63 C3 Ryd(5p) 0.000182503 - 3.406745143
64 C3 Val(2p) 1.160241896 - -0.056729144
65 C3 Ryd(4p) 0.006965173 - 1.092847232
66 C3 Ryd(3p) 0.000243658 - 0.361246991
67 C3 Ryd(5p) 0.000075201 - 3.434704377
68 C3 Val(2p) 0.991901781 - -0.110168506
69 C3 Ryd(4p) 0.001084582 - 0.518495174
70 C3 Ryd(3p) 0.000339570 - 0.323884040
71 C3 Ryd(5p) 0.000021824 - 2.769878807
72 C3 Ryd(3d) 0.000718801 - 2.143277144
73 C3 Ryd(4d) 0.000538682 - 3.530763020
74 C3 Ryd(3d) 0.000255624 - 1.481993606
75 C3 Ryd(4d) 0.000121979 - 3.023482384
76 C3 Ryd(3d) 0.000293883 - 1.384627817
77 C3 Ryd(4d) 0.000065797 - 2.924058450
78 C3 Ryd(3d) 0.000782266 - 2.233516960
79 C3 Ryd(4d) 0.000704768 - 3.562904577
80 C3 Ryd(3d) 0.001321482 - 1.862697145
81 C3 Ryd(4d) 0.000086801 - 3.253568606
82 C4 Cor(1S) 1.999042434 - -10.028086844
83 C4 Val(2S) 0.934376600 - -0.156599804
84 C4 Ryd(4S) 0.001122659 - 1.176815446
85 C4 Ryd(3S) 0.000156788 - 0.724024706
86 C4 Ryd(5S) 0.000018657 - 21.710276384
87 C4 Val(2p) 1.116545717 - -0.059417697
88 C4 Ryd(4p) 0.004299232 - 1.124955048
89 C4 Ryd(3p) 0.000350762 - 0.506592534
90 C4 Ryd(5p) 0.000129217 - 3.475450734
91 C4 Val(2p) 1.122141604 - -0.050567932
92 C4 Ryd(4p) 0.005112971 - 0.978955379
93 C4 Ryd(3p) 0.000291188 - 0.558632515
94 C4 Ryd(5p) 0.000119059 - 3.471680373
95 C4 Val(2p) 1.008299212 - -0.111561783
96 C4 Ryd(4p) 0.000927319 - 0.565222157
97 C4 Ryd(3p) 0.000414389 - 0.392214929
98 C4 Ryd(5p) 0.000023474 - 2.811219671
99 C4 Ryd(3d) 0.000775034 - 2.157843634
100 C4 Ryd(4d) 0.000855078 - 3.663154654
101 C4 Ryd(3d) 0.000265561 - 1.374456383
102 C4 Ryd(4d) 0.000141521 - 3.086128086
103 C4 Ryd(3d) 0.000316011 - 1.375428821
104 C4 Ryd(4d) 0.000055297 - 3.068969984
105 C4 Ryd(3d) 0.000771321 - 2.113418526
106 C4 Ryd(4d) 0.000372117 - 3.617031211
107 C4 Ryd(3d) 0.001334567 - 1.793968279
108 C4 Ryd(4d) 0.000061430 - 3.333727086
109 C5 Cor(1S) 1.998976498 - -10.042499734
110 C5 Val(2S) 0.872465597 - -0.131664172
111 C5 Ryd(3S) 0.000565241 - 1.146632256
112 C5 Ryd(4S) 0.000178346 - 1.820589503
113 C5 Ryd(5S) 0.000008648 - 20.714939797
114 C5 Val(2p) 1.054480333 - -0.059725350
115 C5 Ryd(4p) 0.007167747 - 1.209457076
116 C5 Ryd(3p) 0.000182276 - 0.801816833
117 C5 Ryd(5p) 0.000104774 - 3.468280306
118 C5 Val(2p) 1.097056760 - -0.067384068
119 C5 Ryd(4p) 0.005731580 - 1.147344098
120 C5 Ryd(3p) 0.000341889 - 0.746343723
121 C5 Ryd(5p) 0.000140439 - 3.491353008
122 C5 Val(2p) 0.995102789 - -0.106314643
123 C5 Ryd(4p) 0.001982391 - 0.605090997
124 C5 Ryd(3p) 0.000302928 - 0.587584237
125 C5 Ryd(5p) 0.000038988 - 2.672170960
126 C5 Ryd(3d) 0.001233262 - 2.417390944
127 C5 Ryd(4d) 0.000764146 - 3.534235211
128 C5 Ryd(3d) 0.000440465 - 1.211334274
129 C5 Ryd(4d) 0.000283781 - 3.473141391
130 C5 Ryd(3d) 0.000042226 - 1.222071142
131 C5 Ryd(4d) 0.000370094 - 3.398129376
132 C5 Ryd(3d) 0.001103449 - 2.295178577
133 C5 Ryd(4d) 0.000756180 - 3.493026562
134 C5 Ryd(3d) 0.001038275 - 1.780870474
135 C5 Ryd(4d) 0.000136535 - 3.521760302
136 C6 Cor(1S) 1.999050575 - -10.028341594
137 C6 Val(2S) 0.936173050 - -0.158415345
138 C6 Ryd(4S) 0.001181697 - 1.146845377
139 C6 Ryd(3S) 0.000094219 - 0.930737818
140 C6 Ryd(5S) 0.000017873 - 21.434514729
141 C6 Val(2p) 1.077359168 - -0.054446055
142 C6 Ryd(4p) 0.003891303 - 0.963232686
143 C6 Ryd(3p) 0.000476673 - 0.494556696
144 C6 Ryd(5p) 0.000162348 - 3.495085251
145 C6 Val(2p) 1.153967042 - -0.056622318
146 C6 Ryd(4p) 0.005945698 - 1.085876920
147 C6 Ryd(3p) 0.000300837 - 0.415410286
148 C6 Ryd(5p) 0.000111475 - 3.540642912
149 C6 Val(2p) 1.007599046 - -0.111451247
150 C6 Ryd(4p) 0.001004932 - 0.533219293
151 C6 Ryd(3p) 0.000483361 - 0.324830841
152 C6 Ryd(5p) 0.000037725 - 2.806657215
153 C6 Ryd(3d) 0.000839210 - 2.032505867
154 C6 Ryd(4d) 0.000644417 - 3.623659898
155 C6 Ryd(3d) 0.000238461 - 1.389893403
156 C6 Ryd(4d) 0.000138021 - 3.119505430
157 C6 Ryd(3d) 0.000342063 - 1.308100841
158 C6 Ryd(4d) 0.000040369 - 3.051312132
159 C6 Ryd(3d) 0.000732312 - 2.169695129
160 C6 Ryd(4d) 0.000595402 - 3.674586051
161 C6 Ryd(3d) 0.001318183 - 1.805780927
162 C6 Ryd(4d) 0.000057897 - 3.386901139
163 H7 Val(1S) 0.795606949 - 0.041720450
164 H7 Ryd(2S) 0.000783812 - 1.292209182
165 H7 Ryd(3S) 0.000129868 - 1.819171662
166 H7 Ryd(2p) 0.000089962 - 2.619379180
167 H7 Ryd(2p) 0.000406700 - 2.877519710
168 H7 Ryd(2p) 0.000198517 - 1.948066085
169 C8 Cor(1S) 1.999015797 - -10.054093174
170 C8 Val(2S) 0.947348684 - -0.210437395
171 C8 Ryd(4S) 0.001296584 - 1.183950621
172 C8 Ryd(3S) 0.000249950 - 1.024449880
173 C8 Ryd(5S) 0.000009778 - 22.893805818
174 C8 Val(2p) 1.054196289 - -0.101284391
175 C8 Ryd(4p) 0.002947360 - 0.741024004
176 C8 Ryd(3p) 0.000444983 - 0.539880040
177 C8 Ryd(5p) 0.000160156 - 3.488476279
178 C8 Val(2p) 1.180341959 - -0.107515054
179 C8 Ryd(4p) 0.008279235 - 0.899490806
180 C8 Ryd(3p) 0.000299432 - 0.491926442
181 C8 Ryd(5p) 0.000084083 - 3.495530372
182 C8 Val(2p) 1.106320703 - -0.131435078
183 C8 Ryd(4p) 0.002829005 - 0.611514097
184 C8 Ryd(3p) 0.000278497 - 0.515563088
185 C8 Ryd(5p) 0.000107025 - 2.817038671
186 C8 Ryd(3d) 0.002189223 - 1.719632623
187 C8 Ryd(4d) 0.000250997 - 3.677105406
188 C8 Ryd(3d) 0.000928598 - 1.442285621
189 C8 Ryd(4d) 0.000256065 - 3.428522942
190 C8 Ryd(3d) 0.000610917 - 1.343064241
191 C8 Ryd(4d) 0.000125303 - 3.274736292
192 C8 Ryd(3d) 0.000726895 - 1.617727441
193 C8 Ryd(4d) 0.000660093 - 3.657344035
194 C8 Ryd(3d) 0.000861897 - 1.421232940
195 C8 Ryd(4d) 0.000143086 - 3.427309033
196 C9 Cor(1S) 1.999133822 - -10.086088324
197 C9 Val(2S) 1.039352234 - -0.277952458
198 C9 Ryd(3S) 0.000398555 - 0.801008894
199 C9 Ryd(4S) 0.000329251 - 0.856324432
200 C9 Ryd(5S) 0.000003458 - 23.020142815
201 C9 Val(2p) 1.143109149 - -0.125069670
202 C9 Ryd(4p) 0.002039340 - 0.656205311
203 C9 Ryd(3p) 0.000201513 - 0.317480099
204 C9 Ryd(5p) 0.000084983 - 3.322665639
205 C9 Val(2p) 1.175852882 - -0.118454353
206 C9 Ryd(4p) 0.001972027 - 0.657897527
207 C9 Ryd(3p) 0.000149887 - 0.308643796
208 C9 Ryd(5p) 0.000088162 - 3.354631167
209 C9 Val(2p) 0.919354151 - -0.147549986
210 C9 Ryd(4p) 0.002063521 - 0.568338267
211 C9 Ryd(3p) 0.000254567 - 0.316123785
212 C9 Ryd(5p) 0.000040693 - 3.158195915
213 C9 Ryd(3d) 0.002158348 - 1.485619925
214 C9 Ryd(4d) 0.000099381 - 3.426931081
215 C9 Ryd(3d) 0.001311456 - 1.294582384
216 C9 Ryd(4d) 0.000109536 - 3.321621348
217 C9 Ryd(3d) 0.001306785 - 1.262841716
218 C9 Ryd(4d) 0.000106441 - 3.263117251
219 C9 Ryd(3d) 0.000507734 - 1.300279720
220 C9 Ryd(4d) 0.000318742 - 3.332185727
221 C9 Ryd(3d) 0.002766570 - 1.348512062
222 C9 Ryd(4d) 0.000114738 - 3.439959011
223 H10 Val(1S) 0.768265007 - 0.028219031
224 H10 Ryd(2S) 0.000619563 - 0.916229993
225 H10 Ryd(3S) 0.000156553 - 1.921207767
226 H10 Ryd(2p) 0.000279263 - 2.558113714
227 H10 Ryd(2p) 0.000160432 - 2.321518399
228 H10 Ryd(2p) 0.000190175 - 2.210210903
229 H11 Val(1S) 0.774619996 - 0.024147319
230 H11 Ryd(2S) 0.000940906 - 0.797238104
231 H11 Ryd(3S) 0.000139036 - 2.030636145
232 H11 Ryd(2p) 0.000177785 - 2.259856355
233 H11 Ryd(2p) 0.000374513 - 2.679167660
234 H11 Ryd(2p) 0.000156710 - 2.152274012
235 H12 Val(1S) 0.759392139 - 0.050149724
236 H12 Ryd(2S) 0.000612297 - 1.107208230
237 H12 Ryd(3S) 0.000125145 - 1.941588154
238 H12 Ryd(2p) 0.000120936 - 2.543094239
239 H12 Ryd(2p) 0.000378424 - 2.948920436
240 H12 Ryd(2p) 0.000250781 - 2.041867945
241 H13 Val(1S) 0.795397763 - 0.043153729
242 H13 Ryd(2S) 0.000799384 - 1.326549728
243 H13 Ryd(3S) 0.000127535 - 1.827780766
244 H13 Ryd(2p) 0.000191120 - 2.736706255
245 H13 Ryd(2p) 0.000301446 - 2.791329426
246 H13 Ryd(2p) 0.000222344 - 1.954424581
247 H14 Val(1S) 0.793628666 - 0.045780518
248 H14 Ryd(2S) 0.000555871 - 1.095601555
249 H14 Ryd(3S) 0.000149118 - 1.998965786
250 H14 Ryd(2p) 0.000087002 - 2.600695184
251 H14 Ryd(2p) 0.000376960 - 2.853925577
252 H14 Ryd(2p) 0.000201149 - 1.920444701
253 H15 Val(1S) 0.793156394 - 0.047470131
254 H15 Ryd(2S) 0.000465869 - 1.043605544
255 H15 Ryd(3S) 0.000150918 - 2.010199021
256 H15 Ryd(2p) 0.000396237 - 2.878016734
257 H15 Ryd(2p) 0.000061212 - 2.563084565
258 H15 Ryd(2p) 0.000208909 - 1.922398985
259 H16 Val(1S) 0.792989831 - 0.046303541
260 H16 Ryd(2S) 0.000544678 - 1.060087011
261 H16 Ryd(3S) 0.000151486 - 1.996426056
262 H16 Ryd(2p) 0.000200800 - 2.702257668
263 H16 Ryd(2p) 0.000260730 - 2.747158236
264 H16 Ryd(2p) 0.000203091 - 1.920670689
265 H17 Val(1S) 0.858800416 - -0.037817288
266 H17 Ryd(2S) 0.001437013 - 0.633029048
267 H17 Ryd(3S) 0.000111321 - 2.197464011
268 H17 Ryd(2p) 0.000427494 - 2.210550578
269 H17 Ryd(2p) 0.000362069 - 2.192875179
270 H17 Ryd(2p) 0.000182261 - 2.132599964
271 B18 Cor(1S) 1.999185365 - -6.614293206
272 B18 Val(2S) 0.830390580 - 0.000723517
273 B18 Ryd(4S) 0.000608166 - 0.682582272
274 B18 Ryd(3S) 0.000188219 - 0.485096251
275 B18 Ryd(5S) 0.000011326 - 13.847532254
276 B18 Val(2p) 0.862338272 - 0.027160025
277 B18 Ryd(4p) 0.000842909 - 0.707283592
278 B18 Ryd(3p) 0.000138770 - 0.248295177
279 B18 Ryd(5p) 0.000053247 - 1.838826817
280 B18 Val(2p) 0.925808910 - 0.028244489
281 B18 Ryd(4p) 0.000637742 - 0.662483068
282 B18 Ryd(3p) 0.000082477 - 0.273340235
283 B18 Ryd(5p) 0.000113338 - 1.879185307
284 B18 Val(2p) 0.625751457 - 0.029632534
285 B18 Ryd(4p) 0.002032176 - 0.704524574
286 B18 Ryd(3p) 0.000267220 - 0.213062102
287 B18 Ryd(5p) 0.000172982 - 1.617168191
288 B18 Ryd(4d) 0.000687282 - 2.211541943
289 B18 Ryd(3d) 0.000222811 - 1.456935545
290 B18 Ryd(4d) 0.000855964 - 2.161955232
291 B18 Ryd(3d) 0.000292628 - 1.468844336
292 B18 Ryd(4d) 0.000764351 - 2.088047624
293 B18 Ryd(3d) 0.000359078 - 1.333291578
294 B18 Ryd(4d) 0.000117154 - 1.864942664
295 B18 Ryd(3d) 0.000119402 - 1.196637937
296 B18 Ryd(4d) 0.000769638 - 2.123111809
297 B18 Ryd(3d) 0.000416285 - 1.493192961
298 H19 Val(1S) 0.975508749 - 0.001439548
299 H19 Ryd(2S) 0.000490099 - 0.661656838
300 H19 Ryd(3S) 0.000069863 - 2.171097540
301 H19 Ryd(2p) 0.000199340 - 2.164211563
302 H19 Ryd(2p) 0.000278468 - 2.179755884
303 H19 Ryd(2p) 0.000257043 - 2.378462587
304 H20 Val(1S) 0.991004740 - -0.003018950
305 H20 Ryd(2S) 0.000479232 - 0.559723028
306 H20 Ryd(3S) 0.000087230 - 2.221684600
307 H20 Ryd(2p) 0.000289189 - 2.232230285
308 H20 Ryd(2p) 0.000313329 - 2.322643171
309 H20 Ryd(2p) 0.000089973 - 2.192016651

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(35.88%)p1.78(64.00%)d0.00(0.11%) 0.999200324 - -0.063351341
2 BD(1)C2(C1) 2s(35.71%)p1.80(64.18%)d0.00(0.12%) 0.995685483 - -0.060885792
3 BD(2)C1(C2) 1s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.994127949 - -0.110992812
4 BD(2)C2(C1) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.007392760 - -0.111100992
5 BD(1)C1(C6) 1s(35.72%)p1.80(64.17%)d0.00(0.11%) 0.989997698 - -0.059386377
6 BD(1)C6(C1) 6s(35.98%)p1.78(63.92%)d0.00(0.10%) 1.002307563 - -0.067296342
7 BD(1)C1(H16) 1s(28.27%)p2.54(71.68%)d0.00(0.04%) 1.199564572 - -0.131047471
8 BD(1)H16(C1) 16s(99.96%)p0.00(0.04%) 0.793343677 - 0.048385529
9 BD(1)C2(C3) 2s(35.57%)p1.81(64.31%)d0.00(0.11%) 0.995509533 - -0.061868428
10 BD(1)C3(C2) 3s(35.80%)p1.79(64.09%)d0.00(0.11%) 0.999510017 - -0.065158815
11 BD(1)C2(H15) 2s(28.59%)p2.50(71.37%)d0.00(0.04%) 1.199995133 - -0.130670903
12 BD(1)H15(C2) 15s(99.96%)p0.00(0.04%) 0.793517148 - 0.049501831
13 BD(1)C3(C4) 3s(35.91%)p1.78(63.98%)d0.00(0.11%) 0.989311570 - -0.058426651
14 BD(1)C4(C3) 4s(36.10%)p1.77(63.79%)d0.00(0.10%) 1.003570590 - -0.065158629
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.992439046 - -0.110960474
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.008621669 - -0.111645859
17 BD(1)C3(H14) 3s(28.17%)p2.55(71.79%)d0.00(0.04%) 1.199180354 - -0.131208030
18 BD(1)H14(C3) 14s(99.96%)p0.00(0.04%) 0.793987325 - 0.047872565
19 BD(1)C4(C5) 4s(35.64%)p1.80(64.25%)d0.00(0.11%) 0.978894747 - -0.053813160
20 BD(1)C5(C4) 5s(34.15%)p1.93(65.79%)d0.00(0.06%) 1.017838597 - -0.077147433
21 BD(1)C4(H13) 4s(28.11%)p2.56(71.84%)d0.00(0.04%) 1.196543899 - -0.130959323
22 BD(1)H13(C4) 13s(99.96%)p0.00(0.04%) 0.795761901 - 0.045611540
23 BD(1)C5(C6) 5s(34.01%)p1.94(65.92%)d0.00(0.07%) 1.018478863 - -0.074829842
24 BD(1)C6(C5) 6s(35.85%)p1.79(64.04%)d0.00(0.11%) 0.974068186 - -0.053321420
25 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.03%) 0.994369303 - -0.105833572
26 BD(2)C6(C5) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.008286906 - -0.111893809
27 BD(1)C5(C8) 5s(31.75%)p2.15(68.20%)d0.00(0.04%) 0.990864637 - -0.097654816
28 BD(1)C8(C5) 8s(34.74%)p1.88(65.17%)d0.00(0.09%) 1.009016856 - -0.114159072
29 BD(1)C6(H7) 6s(28.03%)p2.57(71.93%)d0.00(0.04%) 1.197087621 - -0.132319239
30 BD(1)H7(C6) 7s(99.96%)p0.00(0.04%) 0.795980764 - 0.044245867
31 BD(1)C8(C9) 8s(27.48%)p2.64(72.43%)d0.00(0.08%) 1.015328826 - -0.117295797
32 BD(1)C9(C8) 9s(30.66%)p2.25(69.13%)d0.01(0.21%) 0.992489642 - -0.113215525
33 BD(2)C8(C9) 8s(7.73%)p11.90(92.02%)d0.03(0.24%) 1.053149087 - -0.146731375
34 BD(2)C9(C8) 9s(5.89%)p15.90(93.64%)d0.08(0.47%) 0.851175561 - -0.151509394
35 BD(1)C8(H12) 8s(29.87%)p2.35(70.08%)d0.00(0.05%) 1.220106973 - -0.157678273
36 BD(1)H12(C8) 12s(99.96%)p0.00(0.04%) 0.759718627 - 0.052240493
37 BD(1)C9(H10) 9s(32.57%)p2.07(67.35%)d0.00(0.08%) 1.220534352 - -0.191102026
38 BD(1)H10(C9) 10s(99.96%)p0.00(0.04%) 0.768573382 - 0.030555170
39 BD(1)C9(H11) 9s(30.69%)p2.26(69.22%)d0.00(0.08%) 1.222315323 - -0.191298105
40 BD(1)H11(C9) 11s(99.95%)p0.00(0.05%) 0.774982112 - 0.027206892
41 BD(1)H17(B18) 17s(99.93%)p0.00(0.07%) 0.859450963 - -0.036693559
42 BD(1)B18(H17) 18s(17.64%)p4.66(82.20%)d0.01(0.16%) 0.821951775 - 0.015296715
43 BD(1)B18(H19) 18s(30.38%)p2.29(69.54%)d0.00(0.08%) 0.978069162 - 0.023437780
44 BD(1)H19(B18) 19s(99.94%)p0.00(0.06%) 0.976096402 - 0.002897990
45 BD(1)B18(H20) 18s(30.77%)p2.25(69.16%)d0.00(0.08%) 0.977280073 - 0.021420275
46 BD(1)H20(B18) 20s(99.94%)p0.00(0.06%) 0.991606875 - -0.001753787
47 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999150706 - -10.030834485
48 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999147152 - -10.029407226
49 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999159006 - -10.031688775
50 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999045295 - -10.028352781
51 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998975923 - -10.042516069
52 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999053620 - -10.028586974
53 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999015110 - -10.055230668
54 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999141037 - -10.086837918
55 CR(1)B18 s(100.00%)p0.00(0.00%) 1.999188687 - -6.614359449
56 LP*(1)B18 s(21.17%)p3.71(78.63%)d0.01(0.20%) 0.472763367 - 0.040359380
57 RY*(1)C1 s(0.29%)p99.99(89.49%)d35.56(10.23%) 0.006486879 - 1.256573891
58 RY*(2)C1 s(0.08%)p99.99(99.64%)d3.30(0.28%) 0.002198883 - 1.329073956
59 RY*(3)C1 s(0.07%)p99.99(79.33%)d99.99(20.60%) 0.000937637 - 0.443374719
60 RY*(4)C1 s(54.81%)p0.10(5.49%)d0.72(39.70%) 0.000745904 - 1.756905163
61 RY*(5)C1 s(1.55%)p26.82(41.51%)d36.79(56.94%) 0.000556111 - 1.733390140
62 RY*(6)C1 s(0.19%)p5.60(1.06%)d99.99(98.75%) 0.000399971 - 2.984682135
63 RY*(7)C1 s(52.12%)p0.27(14.17%)d0.65(33.71%) 0.000177642 - 2.395609048
64 RY*(8)C1 s(18.37%)p0.22(4.03%)d4.22(77.60%) 0.000114111 - 1.892499800
65 RY*(9)C1 s(27.79%)p0.95(26.31%)d1.65(45.90%) 0.000071563 - 1.718128069
66 RY*(10)C1 s(5.92%)p15.33(90.78%)d0.56(3.30%) 0.000051645 - 2.208177637
67 RY*(11)C1 s(2.83%)p11.41(32.30%)d22.93(64.87%) 0.000038387 - 2.559431561
68 RY*(12)C1 s(6.78%)p5.94(40.22%)d7.82(53.00%) 0.000016727 - 3.160193900
69 RY*(13)C1 s(97.17%)p0.02(1.72%)d0.01(1.10%) 0.000001232 - 20.274439228
70 RY*(14)C1 s(1.17%)p53.23(62.46%)d30.99(36.36%) 0.000010399 - 1.698231186
71 RY*(15)C1 s(22.70%)p1.65(37.52%)d1.75(39.78%) 0.000003395 - 2.230544846
72 RY*(16)C1 s(0.43%)p19.23(8.33%)d99.99(91.23%) 0.000007316 - 1.387626065
73 RY*(17)C1 s(0.03%)p99.99(11.59%)d99.99(88.38%) 0.000000331 - 1.790942680
74 RY*(18)C1 s(0.01%)p99.99(1.62%)d99.99(98.37%) 0.000000200 - 2.564588636
75 RY*(19)C1 s(6.91%)p6.37(44.02%)d7.10(49.06%) 0.000005216 - 2.001304858
76 RY*(20)C1 s(0.38%)p99.99(98.00%)d4.29(1.63%) 0.000003523 - 0.496441929
77 RY*(21)C1 s(0.27%)p99.99(98.87%)d3.24(0.86%) 0.000003154 - 2.797310140
78 RY*(22)C1 s(0.25%)p46.52(11.69%)d99.99(88.06%) 0.000001168 - 3.329982420
79 RY*(1)C2 s(1.06%)p84.50(89.69%)d8.71(9.25%) 0.006337862 - 1.285015409
80 RY*(2)C2 s(0.04%)p99.99(99.48%)d11.23(0.47%) 0.002166622 - 1.344127633
81 RY*(3)C2 s(0.08%)p99.99(82.37%)d99.99(17.55%) 0.001168396 - 0.429243446
82 RY*(4)C2 s(45.92%)p0.06(2.74%)d1.12(51.35%) 0.000733994 - 1.832805385
83 RY*(5)C2 s(0.04%)p99.99(52.17%)d99.99(47.79%) 0.000668851 - 1.403348518
84 RY*(6)C2 s(0.07%)p3.83(0.26%)d99.99(99.67%) 0.000357350 - 3.062715577
85 RY*(7)C2 s(60.50%)p0.18(10.96%)d0.47(28.54%) 0.000178689 - 2.045667105
86 RY*(8)C2 s(34.94%)p0.07(2.58%)d1.79(62.48%) 0.000126831 - 1.492202556
87 RY*(9)C2 s(0.34%)p99.99(76.47%)d68.60(23.19%) 0.000061480 - 2.647837559
88 RY*(10)C2 s(13.46%)p4.71(63.33%)d1.72(23.21%) 0.000049093 - 2.280106063
89 RY*(11)C2 s(3.25%)p5.33(17.32%)d24.42(79.43%) 0.000025494 - 2.770662440
90 RY*(12)C2 s(0.02%)p99.99(99.77%)d12.85(0.21%) 0.000000063 - 2.792546482
91 RY*(13)C2 s(4.75%)p9.67(45.90%)d10.40(49.35%) 0.000009526 - 2.358627102
92 RY*(14)C2 s(4.19%)p9.25(38.74%)d13.62(57.07%) 0.000008809 - 2.389151597
93 RY*(15)C2 s(0.17%)p91.70(15.35%)d99.99(84.49%) 0.000001229 - 1.326874324
94 RY*(16)C2 s(0.06%)p35.31(1.98%)d99.99(97.96%) 0.000000437 - 2.915276298
95 RY*(17)C2 s(28.30%)p0.90(25.51%)d1.63(46.18%) 0.000001605 - 1.650756691
96 RY*(18)C2 s(0.01%)p38.65(0.42%)d99.99(99.57%) 0.000000943 - 1.417295284
97 RY*(19)C2 s(8.54%)p8.02(68.56%)d2.68(22.89%) 0.000004472 - 2.624168265
98 RY*(20)C2 s(93.09%)p0.05(4.87%)d0.02(2.04%) 0.000001083 - 20.028767154
99 RY*(21)C2 s(0.02%)p99.99(99.87%)d5.79(0.11%) 0.000000374 - 0.411610251
100 RY*(22)C2 s(1.29%)p1.40(1.80%)d75.24(96.91%) 0.000002071 - 3.494187335
101 RY*(1)C3 s(0.29%)p99.99(89.77%)d34.73(9.95%) 0.006642945 - 1.245315644
102 RY*(2)C3 s(0.44%)p99.99(99.32%)d0.56(0.24%) 0.002178779 - 1.316579457
103 RY*(3)C3 s(0.32%)p99.99(78.14%)d67.87(21.54%) 0.000940691 - 0.475335865
104 RY*(4)C3 s(55.76%)p0.10(5.61%)d0.69(38.63%) 0.000736912 - 1.835487170
105 RY*(5)C3 s(1.53%)p25.88(39.60%)d38.48(58.87%) 0.000569760 - 1.740724433
106 RY*(6)C3 s(1.13%)p2.31(2.62%)d85.08(96.25%) 0.000404562 - 2.821204564
107 RY*(7)C3 s(50.60%)p0.27(13.79%)d0.70(35.61%) 0.000167400 - 2.377382635
108 RY*(8)C3 s(17.12%)p0.27(4.58%)d4.57(78.30%) 0.000118289 - 2.024506643
109 RY*(9)C3 s(38.05%)p0.83(31.75%)d0.79(30.20%) 0.000063975 - 1.197476861
110 RY*(10)C3 s(0.15%)p99.99(75.04%)d99.99(24.81%) 0.000044297 - 2.854954274
111 RY*(11)C3 s(1.91%)p20.45(39.12%)d30.82(58.97%) 0.000025668 - 2.444807506
112 RY*(12)C3 s(9.06%)p5.27(47.77%)d4.77(43.17%) 0.000030065 - 2.263791289
113 RY*(13)C3 s(11.78%)p6.51(76.65%)d0.98(11.56%) 0.000001646 - 1.870250089
114 RY*(14)C3 s(10.06%)p3.26(32.79%)d5.68(57.15%) 0.000011095 - 2.963008423
115 RY*(15)C3 s(91.17%)p0.05(4.44%)d0.05(4.38%) 0.000000817 - 19.452568846
116 RY*(16)C3 s(1.74%)p4.98(8.65%)d51.63(89.61%) 0.000006929 - 1.754918693
117 RY*(17)C3 s(0.16%)p99.99(17.54%)d99.99(82.30%) 0.000002371 - 1.454094591
118 RY*(18)C3 s(0.08%)p33.91(2.61%)d99.99(97.31%) 0.000000544 - 2.938647906
119 RY*(19)C3 s(4.76%)p7.09(33.77%)d12.91(61.47%) 0.000007470 - 2.265298055
120 RY*(20)C3 s(0.22%)p99.99(95.77%)d18.01(4.01%) 0.000001942 - 0.572785544
121 RY*(21)C3 s(0.39%)p99.99(97.62%)d5.09(1.99%) 0.000006228 - 2.795179772
122 RY*(22)C3 s(3.42%)p0.94(3.23%)d27.32(93.35%) 0.000001357 - 3.362983523
123 RY*(1)C4 s(0.12%)p99.99(91.18%)d74.14(8.70%) 0.005683178 - 1.320522849
124 RY*(2)C4 s(0.21%)p99.99(95.52%)d20.49(4.27%) 0.002236110 - 1.372984481
125 RY*(3)C4 s(8.36%)p7.64(63.93%)d3.31(27.71%) 0.000888958 - 0.844623642
126 RY*(4)C4 s(37.28%)p0.65(24.21%)d1.03(38.51%) 0.000866570 - 1.429556553
127 RY*(5)C4 s(7.33%)p5.82(42.62%)d6.83(50.05%) 0.000544599 - 1.838155071
128 RY*(6)C4 s(0.92%)p10.34(9.47%)d97.85(89.61%) 0.000397016 - 2.724448880
129 RY*(7)C4 s(25.59%)p1.67(42.63%)d1.24(31.79%) 0.000270468 - 1.034633657
130 RY*(8)C4 s(34.05%)p0.52(17.62%)d1.42(48.32%) 0.000211152 - 1.207560934
131 RY*(9)C4 s(2.40%)p21.58(51.72%)d19.15(45.89%) 0.000146489 - 1.010238319
132 RY*(10)C4 s(41.47%)p0.55(23.01%)d0.86(35.51%) 0.000150959 - 2.285112650
133 RY*(11)C4 s(5.40%)p6.46(34.84%)d11.07(59.76%) 0.000085894 - 2.713339841
134 RY*(12)C4 s(24.38%)p2.38(57.98%)d0.72(17.65%) 0.000056540 - 1.489255466
135 RY*(13)C4 s(0.98%)p45.26(44.38%)d55.72(54.64%) 0.000032033 - 1.253608002
136 RY*(14)C4 s(6.02%)p6.55(39.41%)d9.07(54.57%) 0.000033883 - 4.178511751
137 RY*(15)C4 s(90.58%)p0.08(7.33%)d0.02(2.09%) 0.000002465 - 19.798001754
138 RY*(16)C4 s(3.29%)p22.52(74.09%)d6.87(22.62%) 0.000011882 - 2.414542200
139 RY*(17)C4 s(0.82%)p6.14(5.04%)d99.99(94.14%) 0.000002924 - 2.586796689
140 RY*(18)C4 s(1.24%)p24.23(29.93%)d55.74(68.84%) 0.000012171 - 2.078513572
141 RY*(19)C4 s(0.32%)p99.99(97.40%)d7.22(2.29%) 0.000000362 - 2.841602275
142 RY*(20)C4 s(7.41%)p5.69(42.16%)d6.80(50.42%) 0.000005190 - 2.730658045
143 RY*(21)C4 s(1.44%)p2.73(3.93%)d65.79(94.63%) 0.000001508 - 2.410220237
144 RY*(22)C4 s(0.56%)p3.07(1.73%)d99.99(97.71%) 0.000002667 - 3.500975365
145 RY*(1)C5 s(1.42%)p65.00(92.51%)d4.26(6.06%) 0.007707291 - 1.245023661
146 RY*(2)C5 s(0.70%)p99.99(89.03%)d14.68(10.27%) 0.006023703 - 1.218360058
147 RY*(3)C5 s(0.05%)p99.99(88.19%)d99.99(11.76%) 0.002166659 - 0.845520270
148 RY*(4)C5 s(5.64%)p4.10(23.14%)d12.63(71.22%) 0.001516340 - 2.547202560
149 RY*(5)C5 s(4.63%)p2.08(9.62%)d18.52(85.75%) 0.000957960 - 2.416784513
150 RY*(6)C5 s(2.91%)p1.53(4.47%)d31.81(92.62%) 0.000498726 - 2.863503059
151 RY*(7)C5 s(41.99%)p0.46(19.45%)d0.92(38.56%) 0.000410455 - 1.371978130
152 RY*(8)C5 s(28.27%)p0.57(16.01%)d1.97(55.72%) 0.000378214 - 1.127483401
153 RY*(9)C5 s(21.60%)p0.60(12.88%)d3.03(65.52%) 0.000293760 - 1.764444973
154 RY*(10)C5 s(48.86%)p0.36(17.60%)d0.69(33.55%) 0.000122750 - 3.871322134
155 RY*(11)C5 s(10.29%)p4.12(42.38%)d4.60(47.33%) 0.000115661 - 2.067164866
156 RY*(12)C5 s(0.69%)p65.27(45.22%)d78.06(54.08%) 0.000058975 - 3.214302886
157 RY*(13)C5 s(5.88%)p4.11(24.18%)d11.89(69.94%) 0.000065014 - 2.794074585
158 RY*(14)C5 s(5.78%)p11.38(65.84%)d4.91(28.37%) 0.000060820 - 1.631889175
159 RY*(15)C5 s(2.12%)p32.81(69.66%)d13.29(28.22%) 0.000030074 - 2.793987955
160 RY*(16)C5 s(12.67%)p3.62(45.84%)d3.28(41.49%) 0.000032242 - 3.087922910
161 RY*(17)C5 s(3.26%)p16.71(54.45%)d12.98(42.29%) 0.000022078 - 1.872866045
162 RY*(18)C5 s(2.06%)p34.53(71.26%)d12.92(26.67%) 0.000004372 - 1.257979260
163 RY*(19)C5 s(0.04%)p99.99(97.03%)d69.69(2.93%) 0.000000841 - 2.845425359
164 RY*(20)C5 s(95.07%)p0.04(4.00%)d0.01(0.93%) 0.000000330 - 18.989843259
165 RY*(21)C5 s(0.48%)p8.59(4.16%)d99.99(95.36%) 0.000000568 - 1.516575664
166 RY*(22)C5 s(5.66%)p0.56(3.19%)d16.12(91.15%) 0.000001482 - 3.405480090
167 RY*(1)C6 s(0.06%)p99.99(91.13%)d99.99(8.81%) 0.006086807 - 1.325079650
168 RY*(2)C6 s(0.16%)p99.99(95.99%)d24.35(3.85%) 0.002054956 - 1.179032177
169 RY*(3)C6 s(29.90%)p0.52(15.56%)d1.82(54.54%) 0.001054726 - 1.735748952
170 RY*(4)C6 s(4.32%)p16.40(70.81%)d5.76(24.87%) 0.000924989 - 0.673680231
171 RY*(5)C6 s(23.43%)p1.98(46.48%)d1.28(30.10%) 0.000549574 - 1.409189271
172 RY*(6)C6 s(2.04%)p6.99(14.27%)d40.98(83.69%) 0.000419971 - 2.390610020
173 RY*(7)C6 s(14.26%)p2.66(37.97%)d3.35(47.77%) 0.000335123 - 1.961698133
174 RY*(8)C6 s(22.13%)p1.60(35.41%)d1.92(42.46%) 0.000186418 - 2.161783562
175 RY*(9)C6 s(0.87%)p74.02(64.51%)d39.73(34.62%) 0.000147113 - 0.845116118
176 RY*(10)C6 s(33.01%)p1.53(50.37%)d0.50(16.63%) 0.000070538 - 2.079739414
177 RY*(11)C6 s(30.58%)p0.62(18.96%)d1.65(50.46%) 0.000060708 - 2.114231880
178 RY*(12)C6 s(21.81%)p1.62(35.35%)d1.96(42.84%) 0.000029653 - 1.921518251
179 RY*(13)C6 s(3.67%)p5.92(21.73%)d20.33(74.60%) 0.000028633 - 2.759276072
180 RY*(14)C6 s(8.51%)p8.57(72.96%)d2.18(18.53%) 0.000023238 - 3.235150745
181 RY*(15)C6 s(0.19%)p99.99(97.63%)d11.25(2.18%) 0.000001736 - 2.817999077
182 RY*(16)C6 s(1.43%)p16.08(23.05%)d52.66(75.51%) 0.000002459 - 1.655676777
183 RY*(17)C6 s(1.79%)p12.51(22.39%)d42.36(75.82%) 0.000005307 - 1.265219993
184 RY*(18)C6 s(0.39%)p8.96(3.54%)d99.99(96.07%) 0.000002380 - 3.002459779
185 RY*(19)C6 s(6.50%)p7.04(45.80%)d7.34(47.69%) 0.000006394 - 2.526112772
186 RY*(20)C6 s(4.73%)p5.50(26.02%)d14.63(69.24%) 0.000004085 - 2.592897303
187 RY*(21)C6 s(89.41%)p0.09(8.47%)d0.02(2.13%) 0.000002332 - 19.505080817
188 RY*(22)C6 s(0.95%)p1.84(1.74%)d99.99(97.31%) 0.000002322 - 3.560391070
189 RY*(1)H7 s(99.73%)p0.00(0.27%) 0.000787519 - 1.278120830
190 RY*(2)H7 s(0.10%)p99.99(99.90%) 0.000199015 - 1.946011342
191 RY*(3)H7 s(80.22%)p0.25(19.78%) 0.000150537 - 2.193679277
192 RY*(4)H7 s(19.37%)p4.16(80.63%) 0.000049584 - 2.527842536
193 RY*(5)H7 s(0.61%)p99.99(99.39%) 0.000048389 - 2.608166417
194 RY*(1)C8 s(1.42%)p66.01(93.43%)d3.65(5.16%) 0.007780601 - 0.972316822
195 RY*(2)C8 s(6.61%)p12.15(80.32%)d1.98(13.08%) 0.002766107 - 1.039463354
196 RY*(3)C8 s(9.68%)p6.77(65.54%)d2.56(24.78%) 0.000977118 - 1.190958431
197 RY*(4)C8 s(8.96%)p4.19(37.54%)d5.97(53.50%) 0.000786486 - 1.381175940
198 RY*(5)C8 s(18.17%)p1.98(35.99%)d2.52(45.83%) 0.000491164 - 1.661191232
199 RY*(6)C8 s(16.06%)p1.67(26.79%)d3.56(57.14%) 0.000379633 - 1.743988303
200 RY*(7)C8 s(22.21%)p0.82(18.29%)d2.68(59.50%) 0.000317843 - 1.622145337
201 RY*(8)C8 s(6.39%)p6.54(41.78%)d8.12(51.84%) 0.000284655 - 2.063132930
202 RY*(9)C8 s(21.24%)p1.86(39.44%)d1.85(39.32%) 0.000179849 - 1.347646995
203 RY*(10)C8 s(16.94%)p2.12(35.96%)d2.78(47.10%) 0.000122719 - 1.632802472
204 RY*(11)C8 s(27.55%)p1.16(31.85%)d1.47(40.60%) 0.000094012 - 2.157975740
205 RY*(12)C8 s(6.69%)p7.74(51.74%)d6.22(41.57%) 0.000069364 - 1.807278953
206 RY*(13)C8 s(1.69%)p16.93(28.60%)d41.27(69.71%) 0.000032978 - 2.924848400
207 RY*(14)C8 s(8.24%)p3.11(25.59%)d8.03(66.17%) 0.000022126 - 2.520569827
208 RY*(15)C8 s(97.51%)p0.01(1.41%)d0.01(1.09%) 0.000001580 - 22.347158409
209 RY*(16)C8 s(2.75%)p2.22(6.12%)d33.10(91.13%) 0.000001696 - 2.799451441
210 RY*(17)C8 s(0.95%)p48.67(46.29%)d55.48(52.76%) 0.000008097 - 1.427223841
211 RY*(18)C8 s(7.99%)p6.25(49.92%)d5.27(42.09%) 0.000005924 - 1.842530708
212 RY*(19)C8 s(2.60%)p27.48(71.46%)d9.98(25.94%) 0.000006256 - 2.411167476
213 RY*(20)C8 s(8.80%)p1.13(9.93%)d9.24(81.28%) 0.000006243 - 3.071295481
214 RY*(21)C8 s(1.40%)p57.64(80.54%)d12.93(18.06%) 0.000001633 - 2.889841660
215 RY*(22)C8 s(6.34%)p3.43(21.77%)d11.33(71.89%) 0.000009661 - 2.843777038
216 RY*(1)C9 s(2.27%)p23.36(53.13%)d19.61(44.59%) 0.002774543 - 1.020688141
217 RY*(2)C9 s(0.30%)p99.99(76.58%)d78.29(23.13%) 0.002554216 - 1.009964958
218 RY*(3)C9 s(10.14%)p8.33(84.44%)d0.54(5.43%) 0.001108412 - 1.066865809
219 RY*(4)C9 s(7.12%)p6.56(46.70%)d6.49(46.18%) 0.000297002 - 1.444578698
220 RY*(5)C9 s(13.11%)p2.94(38.59%)d3.68(48.30%) 0.000247040 - 1.040710602
221 RY*(6)C9 s(45.58%)p0.26(11.87%)d0.93(42.55%) 0.000213319 - 1.169847751
222 RY*(7)C9 s(13.97%)p2.38(33.23%)d3.78(52.79%) 0.000117980 - 1.117415097
223 RY*(8)C9 s(7.45%)p5.50(41.01%)d6.91(51.53%) 0.000087723 - 1.685054900
224 RY*(9)C9 s(11.65%)p2.60(30.31%)d4.98(58.05%) 0.000065183 - 1.227656611
225 RY*(10)C9 s(5.14%)p11.17(57.39%)d7.29(37.47%) 0.000038066 - 1.537558181
226 RY*(11)C9 s(10.06%)p4.73(47.57%)d4.21(42.37%) 0.000025951 - 1.386761636
227 RY*(12)C9 s(0.88%)p99.99(94.26%)d5.53(4.86%) 0.000004061 - 2.808100642
228 RY*(13)C9 s(37.35%)p1.09(40.61%)d0.59(22.04%) 0.000001263 - 0.677986246
229 RY*(14)C9 s(0.40%)p14.31(5.79%)d99.99(93.81%) 0.000001605 - 3.274768158
230 RY*(15)C9 s(0.94%)p80.41(75.94%)d24.48(23.12%) 0.000010656 - 2.356701423
231 RY*(16)C9 s(8.14%)p0.84(6.82%)d10.45(85.04%) 0.000002188 - 2.970934985
232 RY*(17)C9 s(97.87%)p0.01(1.37%)d0.01(0.76%) 0.000000357 - 22.352690146
233 RY*(18)C9 s(0.17%)p57.00(9.67%)d99.99(90.16%) 0.000003409 - 3.033888903
234 RY*(19)C9 s(12.87%)p6.08(78.27%)d0.69(8.86%) 0.000007398 - 2.530174909
235 RY*(20)C9 s(4.83%)p1.55(7.48%)d18.14(87.69%) 0.000005338 - 2.962688008
236 RY*(21)C9 s(9.70%)p5.16(50.03%)d4.15(40.28%) 0.000004199 - 0.867754179
237 RY*(22)C9 s(0.23%)p41.54(9.63%)d99.99(90.14%) 0.000002099 - 3.249366066
238 RY*(1)H10 s(86.39%)p0.16(13.61%) 0.000704472 - 1.078518001
239 RY*(2)H10 s(68.59%)p0.46(31.41%) 0.000184329 - 1.710682194
240 RY*(3)H10 s(30.55%)p2.27(69.45%) 0.000120893 - 2.162022177
241 RY*(4)H10 s(9.69%)p9.32(90.31%) 0.000051282 - 2.344209518
242 RY*(5)H10 s(4.83%)p19.71(95.17%) 0.000036636 - 2.629512747
243 RY*(1)H11 s(97.81%)p0.02(2.19%) 0.000965251 - 0.834298955
244 RY*(2)H11 s(41.45%)p1.41(58.55%) 0.000179919 - 1.971980199
245 RY*(3)H11 s(17.11%)p4.84(82.89%) 0.000121227 - 2.249380851
246 RY*(4)H11 s(37.15%)p1.69(62.85%) 0.000117608 - 2.231922763
247 RY*(5)H11 s(6.53%)p14.31(93.47%) 0.000042829 - 2.628529935
248 RY*(1)H12 s(93.46%)p0.07(6.54%) 0.000642599 - 1.230000207
249 RY*(2)H12 s(4.18%)p22.91(95.82%) 0.000267164 - 2.001085392
250 RY*(3)H12 s(87.73%)p0.14(12.27%) 0.000137919 - 2.261744661
251 RY*(4)H12 s(0.58%)p99.99(99.42%) 0.000075792 - 2.530405669
252 RY*(5)H12 s(14.09%)p6.10(85.91%) 0.000037623 - 2.557352305
253 RY*(1)H13 s(97.25%)p0.03(2.75%) 0.000819793 - 1.370076051
254 RY*(2)H13 s(1.39%)p70.97(98.61%) 0.000212743 - 1.945910246
255 RY*(3)H13 s(83.36%)p0.20(16.64%) 0.000142545 - 2.150610942
256 RY*(4)H13 s(11.78%)p7.49(88.22%) 0.000061749 - 2.560929521
257 RY*(5)H13 s(6.26%)p14.98(93.74%) 0.000040859 - 2.606806184
258 RY*(1)H14 s(98.77%)p0.01(1.23%) 0.000562529 - 1.169710996
259 RY*(2)H14 s(0.67%)p99.99(99.33%) 0.000201509 - 1.919368392
260 RY*(3)H14 s(92.42%)p0.08(7.58%) 0.000158007 - 2.146378595
261 RY*(4)H14 s(0.43%)p99.99(99.57%) 0.000052816 - 2.562258442
262 RY*(5)H14 s(7.76%)p11.89(92.24%) 0.000036580 - 2.669824331
263 RY*(1)H15 s(97.94%)p0.02(2.06%) 0.000474887 - 1.160505497
264 RY*(2)H15 s(0.13%)p99.99(99.87%) 0.000208176 - 1.919329542
265 RY*(3)H15 s(94.59%)p0.06(5.41%) 0.000158433 - 2.134471053
266 RY*(4)H15 s(0.02%)p99.99(99.98%) 0.000048308 - 2.550169819
267 RY*(5)H15 s(7.36%)p12.58(92.64%) 0.000032586 - 2.650797238
268 RY*(1)H16 s(98.97%)p0.01(1.03%) 0.000550129 - 1.130839692
269 RY*(2)H16 s(0.27%)p99.99(99.73%) 0.000203111 - 1.918687383
270 RY*(3)H16 s(92.45%)p0.08(7.55%) 0.000161143 - 2.147499311
271 RY*(4)H16 s(5.55%)p17.01(94.45%) 0.000045420 - 2.608039112
272 RY*(5)H16 s(2.79%)p34.81(97.21%) 0.000047135 - 2.619452174
273 RY*(1)H17 s(96.51%)p0.04(3.49%) 0.001483608 - 0.702767914
274 RY*(2)H17 s(34.05%)p1.94(65.95%) 0.000228075 - 1.878350297
275 RY*(3)H17 s(3.00%)p32.33(97.00%) 0.000088298 - 1.822744445
276 RY*(4)H17 s(64.67%)p0.55(35.33%) 0.000056146 - 2.263066279
277 RY*(5)H17 s(1.85%)p53.17(98.15%) 0.000013485 - 2.698466116
278 RY*(1)B18 s(14.82%)p4.95(73.31%)d0.80(11.88%) 0.001804072 - 0.942887466
279 RY*(2)B18 s(0.69%)p99.99(83.41%)d23.08(15.90%) 0.000931022 - 0.779944618
280 RY*(3)B18 s(43.35%)p0.61(26.51%)d0.70(30.14%) 0.000388074 - 0.976803687
281 RY*(4)B18 s(0.24%)p99.99(60.50%)d99.99(39.26%) 0.000218342 - 0.682226896
282 RY*(5)B18 s(4.21%)p12.87(54.18%)d9.88(41.61%) 0.000184986 - 1.337507025
283 RY*(6)B18 s(7.11%)p6.26(44.53%)d6.80(48.36%) 0.000139419 - 0.839194887
284 RY*(7)B18 s(4.48%)p12.47(55.87%)d8.85(39.64%) 0.000121604 - 1.294203603
285 RY*(8)B18 s(31.77%)p1.17(37.08%)d0.98(31.15%) 0.000066252 - 0.941588803
286 RY*(9)B18 s(9.87%)p2.13(20.98%)d7.01(69.15%) 0.000042337 - 1.336675287
287 RY*(10)B18 s(2.96%)p16.00(47.36%)d16.78(49.68%) 0.000031129 - 1.183756571
288 RY*(11)B18 s(18.06%)p1.04(18.84%)d3.49(63.10%) 0.000004724 - 1.502057571
289 RY*(12)B18 s(16.60%)p3.61(59.99%)d1.41(23.41%) 0.000003258 - 1.031154076
290 RY*(13)B18 s(10.62%)p4.70(49.93%)d3.71(39.44%) 0.000006766 - 0.854255486
291 RY*(14)B18 s(1.93%)p11.11(21.41%)d39.77(76.66%) 0.000005197 - 1.620578488
292 RY*(15)B18 s(7.92%)p4.80(38.01%)d6.83(54.07%) 0.000004730 - 1.549269735
293 RY*(16)B18 s(1.15%)p24.01(27.66%)d61.78(71.18%) 0.000006386 - 1.446248451
294 RY*(17)B18 s(1.59%)p55.46(88.38%)d6.29(10.03%) 0.000002877 - 1.925065700
295 RY*(18)B18 s(98.83%)p0.00(0.42%)d0.01(0.75%) 0.000000280 - 13.501842033
296 RY*(19)B18 s(0.09%)p44.78(3.86%)d99.99(96.06%) 0.000001595 - 2.142848282
297 RY*(20)B18 s(6.45%)p9.98(64.40%)d4.52(29.15%) 0.000004225 - 1.364537700
298 RY*(21)B18 s(1.40%)p9.52(13.36%)d60.74(85.24%) 0.000004043 - 1.900215681
299 RY*(22)B18 s(15.91%)p0.66(10.48%)d4.63(73.60%) 0.000003367 - 1.390332081
300 RY*(1)H19 s(96.54%)p0.04(3.46%) 0.000505840 - 0.740576066
301 RY*(2)H19 s(1.89%)p51.93(98.11%) 0.000087759 - 1.904955775
302 RY*(3)H19 s(90.92%)p0.10(9.08%) 0.000073804 - 2.386931415
303 RY*(4)H19 s(8.96%)p10.17(91.04%) 0.000031585 - 2.333313555
304 RY*(5)H19 s(1.75%)p56.15(98.25%) 0.000008169 - 2.187949159
305 RY*(1)H20 s(95.14%)p0.05(4.86%) 0.000502054 - 0.684233267
306 RY*(2)H20 s(83.36%)p0.20(16.64%) 0.000100153 - 2.303488863
307 RY*(3)H20 s(4.26%)p22.49(95.74%) 0.000027251 - 2.431536720
308 RY*(4)H20 s(15.88%)p5.30(84.12%) 0.000023621 - 1.975483384
309 RY*(5)H20 s(1.43%)p69.09(98.57%) 0.000003738 - 2.132290337

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 619, 620 1.978638500 - -0.699144175
2 BD(2)C1-C2 621, 622 1.669773056 - -0.252125037
3 BD(1)C1-C6 623, 624 1.977491279 - -0.698491601
4 BD(1)C1-H16 625, 626 1.979093553 - -0.516378312
5 BD(1)C2-C3 627, 628 1.978638924 - -0.697064992
6 BD(1)C2-H15 629, 630 1.979502271 - -0.516544763
7 BD(1)C3-C4 631, 632 1.977794093 - -0.700540213
8 BD(2)C3-C4 633, 634 1.681248375 - -0.253399178
9 BD(1)C3-H14 635, 636 1.979213812 - -0.516032672
10 BD(1)C4-C5 637, 638 1.971118431 - -0.693664782
11 BD(1)C4-H13 639, 640 1.977642161 - -0.517550823
12 BD(1)C5-C6 641, 642 1.970399128 - -0.692868766
13 BD(2)C5-C6 643, 644 1.646263497 - -0.250476063
14 BD(1)C5-C8 645, 646 1.970502171 - -0.656567582
15 BD(1)C6-H7 647, 648 1.978445048 - -0.515866335
16 BD(1)C8-C9 649, 650 1.975089170 - -0.682339670
17 BD(2)C8-C9 651, 652 1.528886526 - -0.322948690
18 BD(1)C8-H12 653, 654 1.959751453 - -0.522221079
19 BD(1)C9-H10 655, 656 1.969506114 - -0.559239422
20 BD(1)C9-H11 657, 658 1.979469489 - -0.561148879
21 BD(1)H17-B18 659, 660 1.673224719 - -0.355021478
22 BD(1)B18-H19 661, 662 1.948827351 - -0.384615424
23 BD(1)B18-H20 663, 664 1.964661037 - -0.385737304
24 CR(1)C1 665 1.999150706 - -10.030834485
25 CR(1)C2 666 1.999147152 - -10.029407226
26 CR(1)C3 667 1.999159006 - -10.031688775
27 CR(1)C4 668 1.999045295 - -10.028352781
28 CR(1)C5 669 1.998975923 - -10.042516069
29 CR(1)C6 670 1.999053620 - -10.028586974
30 CR(1)C8 671 1.999015110 - -10.055230668
31 CR(1)C9 672 1.999141037 - -10.086837918
32 CR(1)B18 673 1.999188687 - -6.614359449
33 LP*(1)B18 674 0.472763367 - 0.040359380
34 RY*(1)C1 675 0.006486879 - 1.256573891
35 RY*(2)C1 676 0.002198883 - 1.329073956
36 RY*(3)C1 677 0.000937637 - 0.443374719
37 RY*(4)C1 678 0.000745904 - 1.756905163
38 RY*(5)C1 679 0.000556111 - 1.733390140
39 RY*(6)C1 680 0.000399971 - 2.984682135
40 RY*(7)C1 681 0.000177642 - 2.395609048
41 RY*(8)C1 682 0.000114111 - 1.892499800
42 RY*(9)C1 683 0.000071563 - 1.718128069
43 RY*(10)C1 684 0.000051645 - 2.208177637
44 RY*(11)C1 685 0.000038387 - 2.559431561
45 RY*(12)C1 686 0.000016727 - 3.160193900
46 RY*(13)C1 687 0.000001232 - 20.274439228
47 RY*(14)C1 688 0.000010399 - 1.698231186
48 RY*(15)C1 689 0.000003395 - 2.230544846
49 RY*(16)C1 690 0.000007316 - 1.387626065
50 RY*(17)C1 691 0.000000331 - 1.790942680
51 RY*(18)C1 692 0.000000200 - 2.564588636
52 RY*(19)C1 693 0.000005216 - 2.001304858
53 RY*(20)C1 694 0.000003523 - 0.496441929
54 RY*(21)C1 695 0.000003154 - 2.797310140
55 RY*(22)C1 696 0.000001168 - 3.329982420
56 RY*(1)C2 697 0.006337862 - 1.285015409
57 RY*(2)C2 698 0.002166622 - 1.344127633
58 RY*(3)C2 699 0.001168396 - 0.429243446
59 RY*(4)C2 700 0.000733994 - 1.832805385
60 RY*(5)C2 701 0.000668851 - 1.403348518
61 RY*(6)C2 702 0.000357350 - 3.062715577
62 RY*(7)C2 703 0.000178689 - 2.045667105
63 RY*(8)C2 704 0.000126831 - 1.492202556
64 RY*(9)C2 705 0.000061480 - 2.647837559
65 RY*(10)C2 706 0.000049093 - 2.280106063
66 RY*(11)C2 707 0.000025494 - 2.770662440
67 RY*(12)C2 708 0.000000063 - 2.792546482
68 RY*(13)C2 709 0.000009526 - 2.358627102
69 RY*(14)C2 710 0.000008809 - 2.389151597
70 RY*(15)C2 711 0.000001229 - 1.326874324
71 RY*(16)C2 712 0.000000437 - 2.915276298
72 RY*(17)C2 713 0.000001605 - 1.650756691
73 RY*(18)C2 714 0.000000943 - 1.417295284
74 RY*(19)C2 715 0.000004472 - 2.624168265
75 RY*(20)C2 716 0.000001083 - 20.028767154
76 RY*(21)C2 717 0.000000374 - 0.411610251
77 RY*(22)C2 718 0.000002071 - 3.494187335
78 RY*(1)C3 719 0.006642945 - 1.245315644
79 RY*(2)C3 720 0.002178779 - 1.316579457
80 RY*(3)C3 721 0.000940691 - 0.475335865
81 RY*(4)C3 722 0.000736912 - 1.835487170
82 RY*(5)C3 723 0.000569760 - 1.740724433
83 RY*(6)C3 724 0.000404562 - 2.821204564
84 RY*(7)C3 725 0.000167400 - 2.377382635
85 RY*(8)C3 726 0.000118289 - 2.024506643
86 RY*(9)C3 727 0.000063975 - 1.197476861
87 RY*(10)C3 728 0.000044297 - 2.854954274
88 RY*(11)C3 729 0.000025668 - 2.444807506
89 RY*(12)C3 730 0.000030065 - 2.263791289
90 RY*(13)C3 731 0.000001646 - 1.870250089
91 RY*(14)C3 732 0.000011095 - 2.963008423
92 RY*(15)C3 733 0.000000817 - 19.452568846
93 RY*(16)C3 734 0.000006929 - 1.754918693
94 RY*(17)C3 735 0.000002371 - 1.454094591
95 RY*(18)C3 736 0.000000544 - 2.938647906
96 RY*(19)C3 737 0.000007470 - 2.265298055
97 RY*(20)C3 738 0.000001942 - 0.572785544
98 RY*(21)C3 739 0.000006228 - 2.795179772
99 RY*(22)C3 740 0.000001357 - 3.362983523
100 RY*(1)C4 741 0.005683178 - 1.320522849
101 RY*(2)C4 742 0.002236110 - 1.372984481
102 RY*(3)C4 743 0.000888958 - 0.844623642
103 RY*(4)C4 744 0.000866570 - 1.429556553
104 RY*(5)C4 745 0.000544599 - 1.838155071
105 RY*(6)C4 746 0.000397016 - 2.724448880
106 RY*(7)C4 747 0.000270468 - 1.034633657
107 RY*(8)C4 748 0.000211152 - 1.207560934
108 RY*(9)C4 749 0.000146489 - 1.010238319
109 RY*(10)C4 750 0.000150959 - 2.285112650
110 RY*(11)C4 751 0.000085894 - 2.713339841
111 RY*(12)C4 752 0.000056540 - 1.489255466
112 RY*(13)C4 753 0.000032033 - 1.253608002
113 RY*(14)C4 754 0.000033883 - 4.178511751
114 RY*(15)C4 755 0.000002465 - 19.798001754
115 RY*(16)C4 756 0.000011882 - 2.414542200
116 RY*(17)C4 757 0.000002924 - 2.586796689
117 RY*(18)C4 758 0.000012171 - 2.078513572
118 RY*(19)C4 759 0.000000362 - 2.841602275
119 RY*(20)C4 760 0.000005190 - 2.730658045
120 RY*(21)C4 761 0.000001508 - 2.410220237
121 RY*(22)C4 762 0.000002667 - 3.500975365
122 RY*(1)C5 763 0.007707291 - 1.245023661
123 RY*(2)C5 764 0.006023703 - 1.218360058
124 RY*(3)C5 765 0.002166659 - 0.845520270
125 RY*(4)C5 766 0.001516340 - 2.547202560
126 RY*(5)C5 767 0.000957960 - 2.416784513
127 RY*(6)C5 768 0.000498726 - 2.863503059
128 RY*(7)C5 769 0.000410455 - 1.371978130
129 RY*(8)C5 770 0.000378214 - 1.127483401
130 RY*(9)C5 771 0.000293760 - 1.764444973
131 RY*(10)C5 772 0.000122750 - 3.871322134
132 RY*(11)C5 773 0.000115661 - 2.067164866
133 RY*(12)C5 774 0.000058975 - 3.214302886
134 RY*(13)C5 775 0.000065014 - 2.794074585
135 RY*(14)C5 776 0.000060820 - 1.631889175
136 RY*(15)C5 777 0.000030074 - 2.793987955
137 RY*(16)C5 778 0.000032242 - 3.087922910
138 RY*(17)C5 779 0.000022078 - 1.872866045
139 RY*(18)C5 780 0.000004372 - 1.257979260
140 RY*(19)C5 781 0.000000841 - 2.845425359
141 RY*(20)C5 782 0.000000330 - 18.989843259
142 RY*(21)C5 783 0.000000568 - 1.516575664
143 RY*(22)C5 784 0.000001482 - 3.405480090
144 RY*(1)C6 785 0.006086807 - 1.325079650
145 RY*(2)C6 786 0.002054956 - 1.179032177
146 RY*(3)C6 787 0.001054726 - 1.735748952
147 RY*(4)C6 788 0.000924989 - 0.673680231
148 RY*(5)C6 789 0.000549574 - 1.409189271
149 RY*(6)C6 790 0.000419971 - 2.390610020
150 RY*(7)C6 791 0.000335123 - 1.961698133
151 RY*(8)C6 792 0.000186418 - 2.161783562
152 RY*(9)C6 793 0.000147113 - 0.845116118
153 RY*(10)C6 794 0.000070538 - 2.079739414
154 RY*(11)C6 795 0.000060708 - 2.114231880
155 RY*(12)C6 796 0.000029653 - 1.921518251
156 RY*(13)C6 797 0.000028633 - 2.759276072
157 RY*(14)C6 798 0.000023238 - 3.235150745
158 RY*(15)C6 799 0.000001736 - 2.817999077
159 RY*(16)C6 800 0.000002459 - 1.655676777
160 RY*(17)C6 801 0.000005307 - 1.265219993
161 RY*(18)C6 802 0.000002380 - 3.002459779
162 RY*(19)C6 803 0.000006394 - 2.526112772
163 RY*(20)C6 804 0.000004085 - 2.592897303
164 RY*(21)C6 805 0.000002332 - 19.505080817
165 RY*(22)C6 806 0.000002322 - 3.560391070
166 RY*(1)H7 807 0.000787519 - 1.278120830
167 RY*(2)H7 808 0.000199015 - 1.946011342
168 RY*(3)H7 809 0.000150537 - 2.193679277
169 RY*(4)H7 810 0.000049584 - 2.527842536
170 RY*(5)H7 811 0.000048389 - 2.608166417
171 RY*(1)C8 812 0.007780601 - 0.972316822
172 RY*(2)C8 813 0.002766107 - 1.039463354
173 RY*(3)C8 814 0.000977118 - 1.190958431
174 RY*(4)C8 815 0.000786486 - 1.381175940
175 RY*(5)C8 816 0.000491164 - 1.661191232
176 RY*(6)C8 817 0.000379633 - 1.743988303
177 RY*(7)C8 818 0.000317843 - 1.622145337
178 RY*(8)C8 819 0.000284655 - 2.063132930
179 RY*(9)C8 820 0.000179849 - 1.347646995
180 RY*(10)C8 821 0.000122719 - 1.632802472
181 RY*(11)C8 822 0.000094012 - 2.157975740
182 RY*(12)C8 823 0.000069364 - 1.807278953
183 RY*(13)C8 824 0.000032978 - 2.924848400
184 RY*(14)C8 825 0.000022126 - 2.520569827
185 RY*(15)C8 826 0.000001580 - 22.347158409
186 RY*(16)C8 827 0.000001696 - 2.799451441
187 RY*(17)C8 828 0.000008097 - 1.427223841
188 RY*(18)C8 829 0.000005924 - 1.842530708
189 RY*(19)C8 830 0.000006256 - 2.411167476
190 RY*(20)C8 831 0.000006243 - 3.071295481
191 RY*(21)C8 832 0.000001633 - 2.889841660
192 RY*(22)C8 833 0.000009661 - 2.843777038
193 RY*(1)C9 834 0.002774543 - 1.020688141
194 RY*(2)C9 835 0.002554216 - 1.009964958
195 RY*(3)C9 836 0.001108412 - 1.066865809
196 RY*(4)C9 837 0.000297002 - 1.444578698
197 RY*(5)C9 838 0.000247040 - 1.040710602
198 RY*(6)C9 839 0.000213319 - 1.169847751
199 RY*(7)C9 840 0.000117980 - 1.117415097
200 RY*(8)C9 841 0.000087723 - 1.685054900
201 RY*(9)C9 842 0.000065183 - 1.227656611
202 RY*(10)C9 843 0.000038066 - 1.537558181
203 RY*(11)C9 844 0.000025951 - 1.386761636
204 RY*(12)C9 845 0.000004061 - 2.808100642
205 RY*(13)C9 846 0.000001263 - 0.677986246
206 RY*(14)C9 847 0.000001605 - 3.274768158
207 RY*(15)C9 848 0.000010656 - 2.356701423
208 RY*(16)C9 849 0.000002188 - 2.970934985
209 RY*(17)C9 850 0.000000357 - 22.352690146
210 RY*(18)C9 851 0.000003409 - 3.033888903
211 RY*(19)C9 852 0.000007398 - 2.530174909
212 RY*(20)C9 853 0.000005338 - 2.962688008
213 RY*(21)C9 854 0.000004199 - 0.867754179
214 RY*(22)C9 855 0.000002099 - 3.249366066
215 RY*(1)H10 856 0.000704472 - 1.078518001
216 RY*(2)H10 857 0.000184329 - 1.710682194
217 RY*(3)H10 858 0.000120893 - 2.162022177
218 RY*(4)H10 859 0.000051282 - 2.344209518
219 RY*(5)H10 860 0.000036636 - 2.629512747
220 RY*(1)H11 861 0.000965251 - 0.834298955
221 RY*(2)H11 862 0.000179919 - 1.971980199
222 RY*(3)H11 863 0.000121227 - 2.249380851
223 RY*(4)H11 864 0.000117608 - 2.231922763
224 RY*(5)H11 865 0.000042829 - 2.628529935
225 RY*(1)H12 866 0.000642599 - 1.230000207
226 RY*(2)H12 867 0.000267164 - 2.001085392
227 RY*(3)H12 868 0.000137919 - 2.261744661
228 RY*(4)H12 869 0.000075792 - 2.530405669
229 RY*(5)H12 870 0.000037623 - 2.557352305
230 RY*(1)H13 871 0.000819793 - 1.370076051
231 RY*(2)H13 872 0.000212743 - 1.945910246
232 RY*(3)H13 873 0.000142545 - 2.150610942
233 RY*(4)H13 874 0.000061749 - 2.560929521
234 RY*(5)H13 875 0.000040859 - 2.606806184
235 RY*(1)H14 876 0.000562529 - 1.169710996
236 RY*(2)H14 877 0.000201509 - 1.919368392
237 RY*(3)H14 878 0.000158007 - 2.146378595
238 RY*(4)H14 879 0.000052816 - 2.562258442
239 RY*(5)H14 880 0.000036580 - 2.669824331
240 RY*(1)H15 881 0.000474887 - 1.160505497
241 RY*(2)H15 882 0.000208176 - 1.919329542
242 RY*(3)H15 883 0.000158433 - 2.134471053
243 RY*(4)H15 884 0.000048308 - 2.550169819
244 RY*(5)H15 885 0.000032586 - 2.650797238
245 RY*(1)H16 886 0.000550129 - 1.130839692
246 RY*(2)H16 887 0.000203111 - 1.918687383
247 RY*(3)H16 888 0.000161143 - 2.147499311
248 RY*(4)H16 889 0.000045420 - 2.608039112
249 RY*(5)H16 890 0.000047135 - 2.619452174
250 RY*(1)H17 891 0.001483608 - 0.702767914
251 RY*(2)H17 892 0.000228075 - 1.878350297
252 RY*(3)H17 893 0.000088298 - 1.822744445
253 RY*(4)H17 894 0.000056146 - 2.263066279
254 RY*(5)H17 895 0.000013485 - 2.698466116
255 RY*(1)B18 896 0.001804072 - 0.942887466
256 RY*(2)B18 897 0.000931022 - 0.779944618
257 RY*(3)B18 898 0.000388074 - 0.976803687
258 RY*(4)B18 899 0.000218342 - 0.682226896
259 RY*(5)B18 900 0.000184986 - 1.337507025
260 RY*(6)B18 901 0.000139419 - 0.839194887
261 RY*(7)B18 902 0.000121604 - 1.294203603
262 RY*(8)B18 903 0.000066252 - 0.941588803
263 RY*(9)B18 904 0.000042337 - 1.336675287
264 RY*(10)B18 905 0.000031129 - 1.183756571
265 RY*(11)B18 906 0.000004724 - 1.502057571
266 RY*(12)B18 907 0.000003258 - 1.031154076
267 RY*(13)B18 908 0.000006766 - 0.854255486
268 RY*(14)B18 909 0.000005197 - 1.620578488
269 RY*(15)B18 910 0.000004730 - 1.549269735
270 RY*(16)B18 911 0.000006386 - 1.446248451
271 RY*(17)B18 912 0.000002877 - 1.925065700
272 RY*(18)B18 913 0.000000280 - 13.501842033
273 RY*(19)B18 914 0.000001595 - 2.142848282
274 RY*(20)B18 915 0.000004225 - 1.364537700
275 RY*(21)B18 916 0.000004043 - 1.900215681
276 RY*(22)B18 917 0.000003367 - 1.390332081
277 RY*(1)H19 918 0.000505840 - 0.740576066
278 RY*(2)H19 919 0.000087759 - 1.904955775
279 RY*(3)H19 920 0.000073804 - 2.386931415
280 RY*(4)H19 921 0.000031585 - 2.333313555
281 RY*(5)H19 922 0.000008169 - 2.187949159
282 RY*(1)H20 923 0.000502054 - 0.684233267
283 RY*(2)H20 924 0.000100153 - 2.303488863
284 RY*(3)H20 925 0.000027251 - 2.431536720
285 RY*(4)H20 926 0.000023621 - 1.975483384
286 RY*(5)H20 927 0.000003738 - 2.132290337
287 BD*(1)C1-C2 0.016247307 - 0.574907042
288 BD*(2)C1-C2 0.331747652 - 0.030031233
289 BD*(1)C1-C6 0.014813982 - 0.571808883
290 BD*(1)C1-H16 0.013814695 - 0.433716370
291 BD*(1)C2-C3 0.016380626 - 0.570037749
292 BD*(1)C2-H15 0.014010009 - 0.435375690
293 BD*(1)C3-C4 0.015088066 - 0.576954933
294 BD*(2)C3-C4 0.319812340 - 0.030792844
295 BD*(1)C3-H14 0.013953866 - 0.432697206
296 BD*(1)C4-C5 0.025614912 - 0.562704189
297 BD*(1)C4-H13 0.014663639 - 0.432203040
298 BD*(1)C5-C6 0.022147920 - 0.564717503
299 BD*(2)C5-C6 0.356392712 - 0.032748682
300 BD*(1)C5-C8 0.029379321 - 0.444753694
301 BD*(1)C6-H7 0.014623337 - 0.427792963
302 BD*(1)C8-C9 0.032729297 - 0.451828348
303 BD*(2)C8-C9 0.375438121 - 0.024707921
304 BD*(1)C8-H12 0.020074146 - 0.416783298
305 BD*(1)C9-H10 0.019601619 - 0.398692565
306 BD*(1)C9-H11 0.017827946 - 0.397057666
307 BD*(1)H17-B18 0.008178019 - 0.333624635
308 BD*(1)B18-H19 0.005338211 - 0.410951194
309 BD*(1)B18-H20 0.004225911 - 0.405403793

Quote

HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK