WebMO Job Summary

372623: C9H11(+1) 2-phenyl propyl cation, 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 C9H11(1+)
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -349.41498474 Hartree
Dipole Moment 1.6102 Debye
Server class (374023)
CPU time 304.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.4566085 0.11530004868
b 1.1980104 0.03996132551
c 0.8997634 0.03001287644

Partial Charges

Atom Symbol Charge
1 C -0.605270  
2 C 0.575743  
3 C -0.605270  
4 H 0.156833  
5 H 0.214847  
6 H 0.183784  
7 C 0.730975  
8 C -0.267236  
9 C -0.181230  
10 C 0.019733  
11 C -0.181230  
12 C -0.267236  
13 H 0.124833  
14 H 0.136139  
15 H 0.148150  
16 H 0.136139  
17 H 0.124833  
18 H 0.156833  
19 H 0.214847  
20 H 0.183784  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -10.43538
2 - 2 - -10.37552
3 - 2 - -10.36803
4 - 2 - -10.368
5 - 2 - -10.36773
6 - 2 - -10.34863
7 - 2 - -10.34861
8 - 2 - -10.34619
9 - 2 - -10.34617
10 - 2 - -1.05659
11 - 2 - -1.0062
12 - 2 - -0.93603
13 - 2 - -0.92407
14 - 2 - -0.88426
15 - 2 - -0.82041
16 - 2 - -0.78407
17 - 2 - -0.73708
18 - 2 - -0.69653
19 - 2 - -0.65108
20 - 2 - -0.64393
21 - 2 - -0.6269
22 - 2 - -0.62229
23 - 2 - -0.60816
24 - 2 - -0.5834
25 - 2 - -0.5692
26 - 2 - -0.56164
27 - 2 - -0.55349
28 - 2 - -0.55142
29 - 2 - -0.53501
30 - 2 - -0.51505
31 - 2 - -0.45628
32 - 2 - -0.43873
33 - 0 - -0.29768
34 - 0 - -0.18609
35 - 0 - -0.16101
36 - 0 - -0.13441
37 - 0 - -0.10817
38 - 0 - -0.1056
39 - 0 - -0.09354
40 - 0 - -0.0875
41 - 0 - -0.08626
42 - 0 - -0.08021
43 - 0 - -0.05888
44 - 0 - -0.05866
45 - 0 - -0.05475
46 - 0 - -0.05201
47 - 0 - -0.05114
48 - 0 - -0.04212
49 - 0 - -0.0392
50 - 0 - -0.02117
51 - 0 - -0.01648
52 - 0 - -0.01583
53 - 0 - -0.00916
54 - 0 - 0.00471
55 - 0 - 0.01191
56 - 0 - 0.01203
57 - 0 - 0.01445
58 - 0 - 0.02049
59 - 0 - 0.0252
60 - 0 - 0.03005
61 - 0 - 0.03319
62 - 0 - 0.04915
63 - 0 - 0.0503
64 - 0 - 0.05604
65 - 0 - 0.05667
66 - 0 - 0.05961
67 - 0 - 0.07084
68 - 0 - 0.07699
69 - 0 - 0.08303
70 - 0 - 0.08797
71 - 0 - 0.09224
72 - 0 - 0.09457
73 - 0 - 0.10628
74 - 0 - 0.10743
75 - 0 - 0.11254
76 - 0 - 0.11533
77 - 0 - 0.12358
78 - 0 - 0.13321
79 - 0 - 0.136
80 - 0 - 0.13605
81 - 0 - 0.15462
82 - 0 - 0.15724
83 - 0 - 0.16673
84 - 0 - 0.17042
85 - 0 - 0.17248
86 - 0 - 0.18238
87 - 0 - 0.18829
88 - 0 - 0.21226
89 - 0 - 0.21366
90 - 0 - 0.27398
91 - 0 - 0.27863
92 - 0 - 0.28152
93 - 0 - 0.30726
94 - 0 - 0.31409
95 - 0 - 0.33733
96 - 0 - 0.34009
97 - 0 - 0.34658
98 - 0 - 0.36435
99 - 0 - 0.36474
100 - 0 - 0.37115
101 - 0 - 0.379
102 - 0 - 0.37958
103 - 0 - 0.38209
104 - 0 - 0.38523
105 - 0 - 0.39261
106 - 0 - 0.40465
107 - 0 - 0.41472
108 - 0 - 0.42524
109 - 0 - 0.43025
110 - 0 - 0.43934
111 - 0 - 0.44361
112 - 0 - 0.44588
113 - 0 - 0.46301
114 - 0 - 0.47152
115 - 0 - 0.47395
116 - 0 - 0.49463
117 - 0 - 0.49865
118 - 0 - 0.51456
119 - 0 - 0.51872
120 - 0 - 0.53002
121 - 0 - 0.5333
122 - 0 - 0.5443
123 - 0 - 0.55805
124 - 0 - 0.56055
125 - 0 - 0.56772
126 - 0 - 0.58152
127 - 0 - 0.58875
128 - 0 - 0.60004
129 - 0 - 0.61779
130 - 0 - 0.63252
131 - 0 - 0.64517
132 - 0 - 0.64981
133 - 0 - 0.65899
134 - 0 - 0.6606
135 - 0 - 0.6724
136 - 0 - 0.6755
137 - 0 - 0.69468
138 - 0 - 0.70522
139 - 0 - 0.71281
140 - 0 - 0.73431
141 - 0 - 0.75147
142 - 0 - 0.75768
143 - 0 - 0.77888
144 - 0 - 0.83163
145 - 0 - 0.84257
146 - 0 - 0.8694
147 - 0 - 0.87848
148 - 0 - 0.87915
149 - 0 - 0.90298
150 - 0 - 0.90676
151 - 0 - 0.96089
152 - 0 - 0.96324
153 - 0 - 0.97129
154 - 0 - 0.9878
155 - 0 - 1.02629
156 - 0 - 1.0456
157 - 0 - 1.05112
158 - 0 - 1.0733
159 - 0 - 1.08149
160 - 0 - 1.11053
161 - 0 - 1.11911
162 - 0 - 1.14609
163 - 0 - 1.16719
164 - 0 - 1.16911
165 - 0 - 1.17186
166 - 0 - 1.17654
167 - 0 - 1.18076
168 - 0 - 1.20933
169 - 0 - 1.21126
170 - 0 - 1.23123
171 - 0 - 1.28882
172 - 0 - 1.32234
173 - 0 - 1.33419
174 - 0 - 1.3492
175 - 0 - 1.34979
176 - 0 - 1.37191
177 - 0 - 1.37771
178 - 0 - 1.43775
179 - 0 - 1.44242
180 - 0 - 1.46302
181 - 0 - 1.4736
182 - 0 - 1.52015
183 - 0 - 1.55635
184 - 0 - 1.57502
185 - 0 - 1.58298
186 - 0 - 1.61483
187 - 0 - 1.67031
188 - 0 - 1.67396
189 - 0 - 1.70793
190 - 0 - 1.74544
191 - 0 - 1.76181
192 - 0 - 1.76645
193 - 0 - 1.79833
194 - 0 - 1.83412
195 - 0 - 1.83649
196 - 0 - 1.97068
197 - 0 - 1.98412
198 - 0 - 2.03935
199 - 0 - 2.04926
200 - 0 - 2.07173
201 - 0 - 2.08597
202 - 0 - 2.11159
203 - 0 - 2.16511
204 - 0 - 2.16717
205 - 0 - 2.18055
206 - 0 - 2.18732
207 - 0 - 2.19724
208 - 0 - 2.21809
209 - 0 - 2.25136
210 - 0 - 2.31286
211 - 0 - 2.3747
212 - 0 - 2.41006
213 - 0 - 2.46326
214 - 0 - 2.47377
215 - 0 - 2.49506
216 - 0 - 2.49758
217 - 0 - 2.51477
218 - 0 - 2.53167
219 - 0 - 2.54599
220 - 0 - 2.5844
221 - 0 - 2.59207
222 - 0 - 2.6061
223 - 0 - 2.62719
224 - 0 - 2.63184
225 - 0 - 2.65674
226 - 0 - 2.67206
227 - 0 - 2.67288
228 - 0 - 2.69377
229 - 0 - 2.69553
230 - 0 - 2.73734
231 - 0 - 2.78512
232 - 0 - 2.81334
233 - 0 - 2.85062
234 - 0 - 2.86124
235 - 0 - 2.90188
236 - 0 - 2.91247
237 - 0 - 2.93981
238 - 0 - 2.96008
239 - 0 - 2.97505
240 - 0 - 2.99948
241 - 0 - 3.01055
242 - 0 - 3.0433
243 - 0 - 3.0892
244 - 0 - 3.10656
245 - 0 - 3.11501
246 - 0 - 3.11501
247 - 0 - 3.12413
248 - 0 - 3.13558
249 - 0 - 3.15924
250 - 0 - 3.16701
251 - 0 - 3.21063
252 - 0 - 3.21343
253 - 0 - 3.22725
254 - 0 - 3.26862
255 - 0 - 3.27596
256 - 0 - 3.2873
257 - 0 - 3.31044
258 - 0 - 3.31256
259 - 0 - 3.34323
260 - 0 - 3.3471
261 - 0 - 3.37142
262 - 0 - 3.39266
263 - 0 - 3.40363
264 - 0 - 3.4275
265 - 0 - 3.42816
266 - 0 - 3.43659
267 - 0 - 3.44161
268 - 0 - 3.4756
269 - 0 - 3.49034
270 - 0 - 3.52531
271 - 0 - 3.53424
272 - 0 - 3.5668
273 - 0 - 3.57101
274 - 0 - 3.58927
275 - 0 - 3.60416
276 - 0 - 3.61545
277 - 0 - 3.63921
278 - 0 - 3.69732
279 - 0 - 3.71834
280 - 0 - 3.74916
281 - 0 - 3.75152
282 - 0 - 3.76596
283 - 0 - 3.79926
284 - 0 - 3.81075
285 - 0 - 3.87256
286 - 0 - 3.9745
287 - 0 - 3.98203
288 - 0 - 4.03695
289 - 0 - 4.06723
290 - 0 - 4.10984
291 - 0 - 4.15176
292 - 0 - 4.15415
293 - 0 - 4.37745
294 - 0 - 4.4279
295 - 0 - 4.46179
296 - 0 - 4.55403
297 - 0 - 4.61486
298 - 0 - 4.88245
299 - 0 - 5.09963
300 - 0 - 23.47619
301 - 0 - 23.70304
302 - 0 - 23.78615
303 - 0 - 23.83507
304 - 0 - 23.845
305 - 0 - 23.85995
306 - 0 - 23.9171
307 - 0 - 24.03669
308 - 0 - 24.03785
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.65075  
2 C 0.37599  
3 C -0.65075  
4 H 0.23565  
5 H 0.27699  
6 H 0.25480  
7 C -0.18910  
8 C -0.06671  
9 C -0.20205  
10 C -0.04403  
11 C -0.20205  
12 C -0.06671  
13 H 0.22399  
14 H 0.23965  
15 H 0.23401  
16 H 0.23965  
17 H 0.22399  
18 H 0.23565  
19 H 0.27699  
20 H 0.25480  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999202913 - -10.199266099
2 C1 Val(2S) 1.090893106 - -0.433686138
3 C1 Ryd(4S) 0.000616553 - 0.858614904
4 C1 Ryd(3S) 0.000069036 - 0.520201644
5 C1 Ryd(5S) 0.000002463 - 23.042157694
6 C1 Val(2p) 1.220578407 - -0.288539455
7 C1 Ryd(4p) 0.000540862 - 0.383887234
8 C1 Ryd(3p) 0.000138173 - 0.271568305
9 C1 Ryd(5p) 0.000019994 - 2.856299265
10 C1 Val(2p) 1.133256133 - -0.277762194
11 C1 Ryd(4p) 0.002776539 - 0.440226650
12 C1 Ryd(3p) 0.000265030 - 0.343525331
13 C1 Ryd(5p) 0.000059928 - 2.960719291
14 C1 Val(2p) 1.192407373 - -0.282162066
15 C1 Ryd(4p) 0.002976657 - 0.479224798
16 C1 Ryd(3p) 0.000156177 - 0.282420474
17 C1 Ryd(5p) 0.000036976 - 2.892628488
18 C1 Ryd(3d) 0.000474384 - 1.234416288
19 C1 Ryd(4d) 0.000082995 - 2.792037090
20 C1 Ryd(3d) 0.001118978 - 1.361892232
21 C1 Ryd(4d) 0.000045504 - 2.925969070
22 C1 Ryd(3d) 0.002160766 - 1.607296653
23 C1 Ryd(4d) 0.000049758 - 3.173652472
24 C1 Ryd(3d) 0.001930597 - 1.525259908
25 C1 Ryd(4d) 0.000102210 - 3.124841691
26 C1 Ryd(3d) 0.000670622 - 1.319960115
27 C1 Ryd(4d) 0.000115450 - 2.950689983
28 C2 Cor(1S) 1.999112320 - -10.291727895
29 C2 Val(2S) 0.935897868 - -0.395179702
30 C2 Ryd(3S) 0.000430758 - 0.964634232
31 C2 Ryd(4S) 0.000137032 - 1.994907814
32 C2 Ryd(5S) 0.000008811 - 20.771836773
33 C2 Val(2p) 0.607598349 - -0.302093213
34 C2 Ryd(3p) 0.000486022 - 0.358390250
35 C2 Ryd(4p) 0.000261633 - 0.887495142
36 C2 Ryd(5p) 0.000045734 - 2.037573339
37 C2 Val(2p) 1.036053938 - -0.261069316
38 C2 Ryd(3p) 0.005753721 - 0.814378539
39 C2 Ryd(4p) 0.000169970 - 1.163027400
40 C2 Ryd(5p) 0.000045064 - 2.640092387
41 C2 Val(2p) 1.030922253 - -0.241462963
42 C2 Ryd(3p) 0.001976459 - 0.548825086
43 C2 Ryd(4p) 0.000384691 - 1.026575790
44 C2 Ryd(5p) 0.000042807 - 2.897906577
45 C2 Ryd(3d) 0.000196048 - 1.674582205
46 C2 Ryd(4d) 0.000138222 - 2.528619001
47 C2 Ryd(3d) 0.000727233 - 1.668557819
48 C2 Ryd(4d) 0.000061346 - 2.608963278
49 C2 Ryd(3d) 0.000567982 - 1.957795753
50 C2 Ryd(4d) 0.000654299 - 3.463335821
51 C2 Ryd(3d) 0.000646249 - 1.875986315
52 C2 Ryd(4d) 0.000125954 - 2.819722300
53 C2 Ryd(3d) 0.000726630 - 1.912634964
54 C2 Ryd(4d) 0.000841387 - 3.113065115
55 C3 Cor(1S) 1.999202913 - -10.199266099
56 C3 Val(2S) 1.090893106 - -0.433686138
57 C3 Ryd(4S) 0.000616553 - 0.858614903
58 C3 Ryd(3S) 0.000069036 - 0.520201635
59 C3 Ryd(5S) 0.000002463 - 23.042157704
60 C3 Val(2p) 1.220578407 - -0.288539455
61 C3 Ryd(4p) 0.000540862 - 0.383887234
62 C3 Ryd(3p) 0.000138173 - 0.271568304
63 C3 Ryd(5p) 0.000019994 - 2.856299266
64 C3 Val(2p) 1.133256133 - -0.277762194
65 C3 Ryd(4p) 0.002776539 - 0.440226650
66 C3 Ryd(3p) 0.000265030 - 0.343525331
67 C3 Ryd(5p) 0.000059928 - 2.960719292
68 C3 Val(2p) 1.192407373 - -0.282162066
69 C3 Ryd(4p) 0.002976657 - 0.479224798
70 C3 Ryd(3p) 0.000156177 - 0.282420473
71 C3 Ryd(5p) 0.000036976 - 2.892628488
72 C3 Ryd(3d) 0.000474384 - 1.234416288
73 C3 Ryd(4d) 0.000082995 - 2.792037090
74 C3 Ryd(3d) 0.001118978 - 1.361892232
75 C3 Ryd(4d) 0.000045504 - 2.925969070
76 C3 Ryd(3d) 0.002160766 - 1.607296653
77 C3 Ryd(4d) 0.000049758 - 3.173652472
78 C3 Ryd(3d) 0.001930597 - 1.525259908
79 C3 Ryd(4d) 0.000102210 - 3.124841691
80 C3 Ryd(3d) 0.000670622 - 1.319960115
81 C3 Ryd(4d) 0.000115450 - 2.950689983
82 H4 Val(1S) 0.763149374 - -0.121831202
83 H4 Ryd(2S) 0.000584986 - 0.716272225
84 H4 Ryd(3S) 0.000100721 - 1.799174362
85 H4 Ryd(2p) 0.000135350 - 1.923135896
86 H4 Ryd(2p) 0.000242835 - 2.480890045
87 H4 Ryd(2p) 0.000139840 - 2.105689884
88 H5 Val(1S) 0.721656841 - -0.133684178
89 H5 Ryd(2S) 0.000782821 - 0.770619719
90 H5 Ryd(3S) 0.000105559 - 1.742403591
91 H5 Ryd(2p) 0.000209127 - 2.547026383
92 H5 Ryd(2p) 0.000116873 - 1.888022986
93 H5 Ryd(2p) 0.000136555 - 1.880774818
94 H6 Val(1S) 0.743880809 - -0.123807680
95 H6 Ryd(2S) 0.000783440 - 0.811489853
96 H6 Ryd(3S) 0.000098250 - 1.698317557
97 H6 Ryd(2p) 0.000130528 - 2.062137465
98 H6 Ryd(2p) 0.000090504 - 1.933125995
99 H6 Ryd(2p) 0.000218451 - 2.440871790
100 C7 Cor(1S) 1.998851848 - -10.225134190
101 C7 Val(2S) 0.885934400 - -0.322250112
102 C7 Ryd(3S) 0.000732473 - 0.857778197
103 C7 Ryd(4S) 0.000089392 - 1.768029851
104 C7 Ryd(5S) 0.000012897 - 20.592569837
105 C7 Val(2p) 1.059909944 - -0.298994260
106 C7 Ryd(4p) 0.000327355 - 0.358523541
107 C7 Ryd(3p) 0.000228604 - 0.162214308
108 C7 Ryd(5p) 0.000001757 - 2.683479668
109 C7 Val(2p) 1.111697296 - -0.263982084
110 C7 Ryd(4p) 0.006380160 - 1.001854062
111 C7 Ryd(3p) 0.001155041 - 0.429174281
112 C7 Ryd(5p) 0.000170461 - 3.438730254
113 C7 Val(2p) 1.110523792 - -0.273026472
114 C7 Ryd(4p) 0.006807139 - 0.904976935
115 C7 Ryd(3p) 0.000702157 - 0.615101701
116 C7 Ryd(5p) 0.000101271 - 3.287662972
117 C7 Ryd(3d) 0.000295483 - 1.070730671
118 C7 Ryd(4d) 0.000178437 - 3.184012646
119 C7 Ryd(3d) 0.000505044 - 1.046958890
120 C7 Ryd(4d) 0.000039806 - 3.176015799
121 C7 Ryd(3d) 0.000748443 - 1.914717827
122 C7 Ryd(4d) 0.000835300 - 3.656700764
123 C7 Ryd(3d) 0.000987307 - 1.773290685
124 C7 Ryd(4d) 0.000238065 - 3.369205643
125 C7 Ryd(3d) 0.001034670 - 1.866182476
126 C7 Ryd(4d) 0.000607320 - 3.585388032
127 C8 Cor(1S) 1.999087412 - -10.219781720
128 C8 Val(2S) 0.951998441 - -0.350118298
129 C8 Ryd(4S) 0.001090404 - 1.073021596
130 C8 Ryd(3S) 0.000134981 - 0.689715875
131 C8 Ryd(5S) 0.000014879 - 21.412352314
132 C8 Val(2p) 0.876086679 - -0.286876594
133 C8 Ryd(4p) 0.000638421 - 0.385727810
134 C8 Ryd(3p) 0.000344046 - 0.214068205
135 C8 Ryd(5p) 0.000009972 - 2.625251795
136 C8 Val(2p) 1.128315670 - -0.223683230
137 C8 Ryd(4p) 0.005023920 - 0.853133492
138 C8 Ryd(3p) 0.000200571 - 0.348721566
139 C8 Ryd(5p) 0.000093180 - 3.379227464
140 C8 Val(2p) 1.094366637 - -0.231699173
141 C8 Ryd(4p) 0.004127773 - 0.899879700
142 C8 Ryd(3p) 0.000171547 - 0.447695577
143 C8 Ryd(5p) 0.000151020 - 3.356199985
144 C8 Ryd(3d) 0.000324235 - 1.252245003
145 C8 Ryd(4d) 0.000054307 - 2.787436233
146 C8 Ryd(3d) 0.000418445 - 1.283649449
147 C8 Ryd(4d) 0.000070960 - 2.824518840
148 C8 Ryd(3d) 0.000812935 - 1.985641971
149 C8 Ryd(4d) 0.000763629 - 3.437448825
150 C8 Ryd(3d) 0.001055436 - 1.598909636
151 C8 Ryd(4d) 0.000195603 - 3.161255972
152 C8 Ryd(3d) 0.000898579 - 2.192461201
153 C8 Ryd(4d) 0.000265238 - 3.385420133
154 C9 Cor(1S) 1.999147803 - -10.202333948
155 C9 Val(2S) 0.961774537 - -0.342983833
156 C9 Ryd(4S) 0.001158454 - 1.215939024
157 C9 Ryd(3S) 0.000107394 - 0.712881872
158 C9 Ryd(5S) 0.000006317 - 21.001590604
159 C9 Val(2p) 0.968005543 - -0.277718628
160 C9 Ryd(4p) 0.000571672 - 0.392039066
161 C9 Ryd(3p) 0.000221276 - 0.192464009
162 C9 Ryd(5p) 0.000018166 - 2.585702838
163 C9 Val(2p) 1.159116360 - -0.231013962
164 C9 Ryd(4p) 0.006710011 - 0.915452038
165 C9 Ryd(3p) 0.000222986 - 0.262954747
166 C9 Ryd(5p) 0.000079053 - 3.244475375
167 C9 Val(2p) 1.094632657 - -0.224614091
168 C9 Ryd(4p) 0.004930596 - 0.810111027
169 C9 Ryd(3p) 0.000276397 - 0.357712319
170 C9 Ryd(5p) 0.000171083 - 3.192113817
171 C9 Ryd(3d) 0.000466097 - 1.260524791
172 C9 Ryd(4d) 0.000022017 - 2.750373446
173 C9 Ryd(3d) 0.000235297 - 1.312834362
174 C9 Ryd(4d) 0.000092534 - 2.802011889
175 C9 Ryd(3d) 0.000702424 - 2.059325423
176 C9 Ryd(4d) 0.000662224 - 3.373143186
177 C9 Ryd(3d) 0.001134495 - 1.628231143
178 C9 Ryd(4d) 0.000194583 - 3.103341684
179 C9 Ryd(3d) 0.001031121 - 2.145496941
180 C9 Ryd(4d) 0.000355486 - 3.321155511
181 C10 Cor(1S) 1.999175704 - -10.222317374
182 C10 Val(2S) 0.976714394 - -0.360257513
183 C10 Ryd(3S) 0.000874656 - 1.040912446
184 C10 Ryd(4S) 0.000090282 - 1.270825175
185 C10 Ryd(5S) 0.000007679 - 20.924694367
186 C10 Val(2p) 0.820480039 - -0.279337966
187 C10 Ryd(4p) 0.000308371 - 0.380079063
188 C10 Ryd(3p) 0.000177414 - 0.327948782
189 C10 Ryd(5p) 0.000021903 - 2.441918011
190 C10 Val(2p) 1.047145607 - -0.216513188
191 C10 Ryd(4p) 0.003809140 - 0.664657154
192 C10 Ryd(3p) 0.000420991 - 0.451368277
193 C10 Ryd(5p) 0.000164049 - 3.258655900
194 C10 Val(2p) 1.182061095 - -0.228577946
195 C10 Ryd(4p) 0.007111787 - 0.924478063
196 C10 Ryd(3p) 0.000232644 - 0.355975299
197 C10 Ryd(5p) 0.000041217 - 3.275313675
198 C10 Ryd(3d) 0.000265382 - 1.337623903
199 C10 Ryd(4d) 0.000090318 - 2.830126814
200 C10 Ryd(3d) 0.000577556 - 1.215668086
201 C10 Ryd(4d) 0.000017833 - 2.711379282
202 C10 Ryd(3d) 0.000934915 - 1.864545320
203 C10 Ryd(4d) 0.000378336 - 3.291940537
204 C10 Ryd(3d) 0.001271722 - 2.061086932
205 C10 Ryd(4d) 0.000209548 - 3.157761598
206 C10 Ryd(3d) 0.000829068 - 1.748840162
207 C10 Ryd(4d) 0.000614039 - 3.279385753
208 C11 Cor(1S) 1.999147803 - -10.202333948
209 C11 Val(2S) 0.961774537 - -0.342983833
210 C11 Ryd(4S) 0.001158454 - 1.215939024
211 C11 Ryd(3S) 0.000107394 - 0.712881896
212 C11 Ryd(5S) 0.000006317 - 21.001590578
213 C11 Val(2p) 0.968005543 - -0.277718628
214 C11 Ryd(4p) 0.000571672 - 0.392039066
215 C11 Ryd(3p) 0.000221276 - 0.192464010
216 C11 Ryd(5p) 0.000018166 - 2.585702838
217 C11 Val(2p) 1.159116360 - -0.231013962
218 C11 Ryd(4p) 0.006710011 - 0.915452038
219 C11 Ryd(3p) 0.000222986 - 0.262954746
220 C11 Ryd(5p) 0.000079053 - 3.244475376
221 C11 Val(2p) 1.094632657 - -0.224614091
222 C11 Ryd(4p) 0.004930596 - 0.810111027
223 C11 Ryd(3p) 0.000276397 - 0.357712318
224 C11 Ryd(5p) 0.000171083 - 3.192113818
225 C11 Ryd(3d) 0.000466097 - 1.260524791
226 C11 Ryd(4d) 0.000022017 - 2.750373446
227 C11 Ryd(3d) 0.000235297 - 1.312834362
228 C11 Ryd(4d) 0.000092534 - 2.802011889
229 C11 Ryd(3d) 0.000702424 - 2.059325423
230 C11 Ryd(4d) 0.000662224 - 3.373143186
231 C11 Ryd(3d) 0.001134495 - 1.628231143
232 C11 Ryd(4d) 0.000194583 - 3.103341684
233 C11 Ryd(3d) 0.001031121 - 2.145496941
234 C11 Ryd(4d) 0.000355486 - 3.321155511
235 C12 Cor(1S) 1.999087412 - -10.219781720
236 C12 Val(2S) 0.951998441 - -0.350118298
237 C12 Ryd(4S) 0.001090404 - 1.073021597
238 C12 Ryd(3S) 0.000134981 - 0.689716214
239 C12 Ryd(5S) 0.000014879 - 21.412351975
240 C12 Val(2p) 0.876086679 - -0.286876594
241 C12 Ryd(4p) 0.000638421 - 0.385727810
242 C12 Ryd(3p) 0.000344046 - 0.214068204
243 C12 Ryd(5p) 0.000009972 - 2.625251796
244 C12 Val(2p) 1.128315670 - -0.223683230
245 C12 Ryd(4p) 0.005023920 - 0.853133492
246 C12 Ryd(3p) 0.000200571 - 0.348721570
247 C12 Ryd(5p) 0.000093180 - 3.379227461
248 C12 Val(2p) 1.094366637 - -0.231699173
249 C12 Ryd(4p) 0.004127773 - 0.899879700
250 C12 Ryd(3p) 0.000171547 - 0.447695578
251 C12 Ryd(5p) 0.000151020 - 3.356199985
252 C12 Ryd(3d) 0.000324235 - 1.252245003
253 C12 Ryd(4d) 0.000054307 - 2.787436233
254 C12 Ryd(3d) 0.000418445 - 1.283649449
255 C12 Ryd(4d) 0.000070960 - 2.824518840
256 C12 Ryd(3d) 0.000812935 - 1.985641971
257 C12 Ryd(4d) 0.000763629 - 3.437448825
258 C12 Ryd(3d) 0.001055436 - 1.598909636
259 C12 Ryd(4d) 0.000195603 - 3.161255972
260 C12 Ryd(3d) 0.000898579 - 2.192461201
261 C12 Ryd(4d) 0.000265238 - 3.385420133
262 H13 Val(1S) 0.774518457 - -0.114123386
263 H13 Ryd(2S) 0.000627479 - 1.332185167
264 H13 Ryd(3S) 0.000171829 - 1.365202675
265 H13 Ryd(2p) 0.000186804 - 1.791600220
266 H13 Ryd(2p) 0.000382150 - 2.690576876
267 H13 Ryd(2p) 0.000124685 - 2.500494877
268 H14 Val(1S) 0.759141304 - -0.095531559
269 H14 Ryd(2S) 0.000423883 - 1.136075836
270 H14 Ryd(3S) 0.000152779 - 1.633925477
271 H14 Ryd(2p) 0.000195089 - 1.772808595
272 H14 Ryd(2p) 0.000311532 - 2.657531911
273 H14 Ryd(2p) 0.000128176 - 2.506582565
274 H15 Val(1S) 0.764969541 - -0.099837544
275 H15 Ryd(2S) 0.000257405 - 0.935617176
276 H15 Ryd(3S) 0.000161036 - 1.826614789
277 H15 Ryd(2p) 0.000161699 - 1.755718293
278 H15 Ryd(2p) 0.000047379 - 2.395089770
279 H15 Ryd(2p) 0.000396363 - 2.741251244
280 H16 Val(1S) 0.759141304 - -0.095531559
281 H16 Ryd(2S) 0.000423883 - 1.136075837
282 H16 Ryd(3S) 0.000152779 - 1.633925476
283 H16 Ryd(2p) 0.000195089 - 1.772808595
284 H16 Ryd(2p) 0.000311532 - 2.657531911
285 H16 Ryd(2p) 0.000128176 - 2.506582565
286 H17 Val(1S) 0.774518457 - -0.114123386
287 H17 Ryd(2S) 0.000627479 - 1.332185168
288 H17 Ryd(3S) 0.000171829 - 1.365202674
289 H17 Ryd(2p) 0.000186804 - 1.791600220
290 H17 Ryd(2p) 0.000382150 - 2.690576876
291 H17 Ryd(2p) 0.000124685 - 2.500494877
292 H18 Val(1S) 0.763149374 - -0.121831202
293 H18 Ryd(2S) 0.000584986 - 0.716272225
294 H18 Ryd(3S) 0.000100721 - 1.799174362
295 H18 Ryd(2p) 0.000135350 - 1.923135896
296 H18 Ryd(2p) 0.000242835 - 2.480890045
297 H18 Ryd(2p) 0.000139840 - 2.105689884
298 H19 Val(1S) 0.721656841 - -0.133684178
299 H19 Ryd(2S) 0.000782821 - 0.770619719
300 H19 Ryd(3S) 0.000105559 - 1.742403591
301 H19 Ryd(2p) 0.000209127 - 2.547026383
302 H19 Ryd(2p) 0.000116873 - 1.888022986
303 H19 Ryd(2p) 0.000136555 - 1.880774818
304 H20 Val(1S) 0.743880809 - -0.123807680
305 H20 Ryd(2S) 0.000783440 - 0.811489853
306 H20 Ryd(3S) 0.000098250 - 1.698317557
307 H20 Ryd(2p) 0.000130528 - 2.062137465
308 H20 Ryd(2p) 0.000090504 - 1.933125995
309 H20 Ryd(2p) 0.000218451 - 2.440871790

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.48%)p2.28(69.35%)d0.01(0.17%) 0.981430640 - -0.294489676
2 BD(1)C2(C1) 2s(31.82%)p2.14(68.14%)d0.00(0.05%) 1.014988666 - -0.313326147
3 BD(1)C1(H18) 1s(24.95%)p3.00(74.95%)d0.00(0.10%) 1.225196514 - -0.322504048
4 BD(1)H18(C1) 18s(99.97%)p0.00(0.03%) 0.763350736 - -0.120192064
5 BD(1)C1(H19) 1s(21.41%)p3.66(78.46%)d0.01(0.13%) 1.212816833 - -0.326425496
6 BD(1)H19(C1) 19s(99.98%)p0.00(0.02%) 0.721836729 - -0.132137370
7 BD(1)C1(H20) 1s(23.15%)p3.31(76.74%)d0.00(0.11%) 1.226173100 - -0.322450621
8 BD(1)H20(C1) 20s(99.98%)p0.00(0.02%) 0.744068927 - -0.122068406
9 BD(1)C2(C3) 2s(31.82%)p2.14(68.14%)d0.00(0.05%) 1.014988666 - -0.313326147
10 BD(1)C3(C2) 3s(30.48%)p2.28(69.35%)d0.01(0.17%) 0.981430640 - -0.294489676
11 BD(1)C2(C7) 2s(36.29%)p1.75(63.64%)d0.00(0.06%) 0.975040858 - -0.261769640
12 BD(1)C7(C2) 7s(34.32%)p1.91(65.60%)d0.00(0.08%) 1.032938865 - -0.289990042
13 BD(1)C3(H4) 3s(24.95%)p3.00(74.95%)d0.00(0.10%) 1.225196514 - -0.322504048
14 BD(1)H4(C3) 4s(99.97%)p0.00(0.03%) 0.763350736 - -0.120192064
15 BD(1)C3(H5) 3s(21.41%)p3.66(78.46%)d0.01(0.13%) 1.212816833 - -0.326425496
16 BD(1)H5(C3) 5s(99.98%)p0.00(0.02%) 0.721836729 - -0.132137370
17 BD(1)C3(H6) 3s(23.15%)p3.31(76.74%)d0.00(0.11%) 1.226173100 - -0.322450621
18 BD(1)H6(C3) 6s(99.98%)p0.00(0.02%) 0.744068927 - -0.122068406
19 BD(1)C7(C8) 7s(32.80%)p2.05(67.14%)d0.00(0.06%) 1.038890725 - -0.280513763
20 BD(1)C8(C7) 8s(34.16%)p1.92(65.75%)d0.00(0.10%) 0.960082354 - -0.238873524
21 BD(1)C7(C12) 7s(32.80%)p2.05(67.14%)d0.00(0.06%) 1.038890725 - -0.280513763
22 BD(1)C12(C7) 12s(34.16%)p1.92(65.75%)d0.00(0.10%) 0.960082354 - -0.238873524
23 BD(1)C8(C9) 8s(36.56%)p1.73(63.35%)d0.00(0.10%) 1.004738732 - -0.239276919
24 BD(1)C9(C8) 9s(35.69%)p1.80(64.19%)d0.00(0.12%) 0.989213874 - -0.230045262
25 BD(2)C8(C9) 8s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.875231505 - -0.286574680
26 BD(2)C9(C8) 9s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.967809553 - -0.278021667
27 BD(1)C8(H17) 8s(29.15%)p2.43(70.80%)d0.00(0.05%) 1.216226526 - -0.311621630
28 BD(1)H17(C8) 17s(99.96%)p0.00(0.04%) 0.774883150 - -0.111609690
29 BD(1)C9(C10) 9s(34.73%)p1.88(65.16%)d0.00(0.11%) 1.002568685 - -0.244513928
30 BD(1)C10(C9) 10s(35.49%)p1.81(64.40%)d0.00(0.11%) 0.993798766 - -0.240501003
31 BD(1)C9(H16) 9s(29.46%)p2.39(70.50%)d0.00(0.04%) 1.232197128 - -0.306055418
32 BD(1)H16(C9) 16s(99.96%)p0.00(0.04%) 0.759483566 - -0.093329930
33 BD(1)C10(C11) 10s(35.49%)p1.81(64.40%)d0.00(0.11%) 0.993798766 - -0.240501003
34 BD(1)C11(C10) 11s(34.73%)p1.88(65.16%)d0.00(0.11%) 1.002568685 - -0.244513928
35 BD(1)C10(H15) 10s(28.89%)p2.46(71.06%)d0.00(0.05%) 1.226565043 - -0.307224245
36 BD(1)H15(C10) 15s(99.96%)p0.00(0.04%) 0.765307435 - -0.097939719
37 BD(1)C11(C12) 11s(35.69%)p1.80(64.19%)d0.00(0.12%) 0.989213874 - -0.230045262
38 BD(1)C12(C11) 12s(36.56%)p1.73(63.35%)d0.00(0.10%) 1.004738732 - -0.239276919
39 BD(2)C11(C12) 11s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.967809553 - -0.278021667
40 BD(2)C12(C11) 12s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.875231505 - -0.286574680
41 BD(1)C11(H14) 11s(29.46%)p2.39(70.50%)d0.00(0.04%) 1.232197128 - -0.306055418
42 BD(1)H14(C11) 14s(99.96%)p0.00(0.04%) 0.759483566 - -0.093329930
43 BD(1)C12(H13) 12s(29.15%)p2.43(70.80%)d0.00(0.05%) 1.216226526 - -0.311621630
44 BD(1)H13(C12) 13s(99.96%)p0.00(0.04%) 0.774883150 - -0.111609690
45 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999199892 - -10.199346049
46 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999113544 - -10.291729522
47 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999199892 - -10.199346049
48 CR(1)C7 s(100.00%)p0.00(0.00%) 1.998852165 - -10.225239448
49 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999089264 - -10.220025057
50 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999150198 - -10.202564458
51 CR(1)C10 s(100.00%)p0.00(0.00%) 1.999177480 - -10.222571461
52 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999150198 - -10.202564458
53 CR(1)C12 s(100.00%)p0.00(0.00%) 1.999089264 - -10.220025057
54 LP*(1)C2 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.607623641 - -0.300017359
55 LP(1)C7 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.059813842 - -0.298548949
56 LP*(1)C10 s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.820094708 - -0.279426058
57 RY*(1)C1 s(0.43%)p99.99(95.90%)d8.48(3.67%) 0.003773592 - 0.591930323
58 RY*(2)C1 s(0.57%)p99.99(74.10%)d44.81(25.33%) 0.000701757 - 0.583018376
59 RY*(3)C1 s(24.06%)p2.78(66.85%)d0.38(9.09%) 0.000557832 - 0.994412297
60 RY*(4)C1 s(11.40%)p2.43(27.66%)d5.35(60.94%) 0.000293339 - 1.038794061
61 RY*(5)C1 s(5.83%)p6.31(36.75%)d9.86(57.43%) 0.000208701 - 0.908418368
62 RY*(6)C1 s(10.24%)p2.60(26.67%)d6.16(63.09%) 0.000138149 - 1.358392389
63 RY*(7)C1 s(41.12%)p0.67(27.56%)d0.76(31.32%) 0.000075257 - 0.929601725
64 RY*(8)C1 s(11.06%)p4.98(55.14%)d3.06(33.80%) 0.000064690 - 1.064656492
65 RY*(9)C1 s(5.89%)p10.00(58.86%)d5.99(35.26%) 0.000038544 - 2.266913820
66 RY*(10)C1 s(16.83%)p1.56(26.23%)d3.38(56.94%) 0.000025960 - 1.497394187
67 RY*(11)C1 s(9.45%)p8.60(81.28%)d0.98(9.27%) 0.000007526 - 0.770439337
68 RY*(12)C1 s(0.12%)p99.99(90.97%)d74.07(8.91%) 0.000005909 - 2.696067542
69 RY*(13)C1 s(8.90%)p8.13(72.40%)d2.10(18.70%) 0.000005878 - 0.766440713
70 RY*(14)C1 s(0.08%)p82.63(6.88%)d99.99(93.03%) 0.000003349 - 2.826619522
71 RY*(15)C1 s(2.25%)p18.28(41.14%)d25.16(56.61%) 0.000009224 - 1.045458964
72 RY*(16)C1 s(0.02%)p99.99(3.05%)d99.99(96.93%) 0.000001907 - 2.917015291
73 RY*(17)C1 s(0.06%)p99.99(81.69%)d99.99(18.25%) 0.000000762 - 2.559335436
74 RY*(18)C1 s(16.90%)p0.16(2.70%)d4.76(80.40%) 0.000002764 - 2.666843774
75 RY*(19)C1 s(32.59%)p0.53(17.18%)d1.54(50.23%) 0.000008504 - 1.028912387
76 RY*(20)C1 s(4.32%)p0.89(3.83%)d21.26(91.85%) 0.000003612 - 3.209739079
77 RY*(21)C1 s(97.77%)p0.01(1.43%)d0.01(0.80%) 0.000000673 - 22.594183761
78 RY*(22)C1 s(0.12%)p18.94(2.24%)d99.99(97.64%) 0.000002679 - 3.016701675
79 RY*(1)C2 s(0.00%)p1.00(96.77%)d0.03(3.23%) 0.005915963 - 0.919108827
80 RY*(2)C2 s(0.11%)p99.99(86.98%)d99.99(12.91%) 0.001889555 - 0.845340051
81 RY*(3)C2 s(17.43%)p1.97(34.36%)d2.77(48.21%) 0.001395254 - 1.776299694
82 RY*(4)C2 s(0.00%)p1.00(48.77%)d1.05(51.23%) 0.000989027 - 1.249644126
83 RY*(5)C2 s(0.00%)p1.00(17.10%)d4.85(82.90%) 0.000662388 - 2.278582663
84 RY*(6)C2 s(21.84%)p0.13(2.94%)d3.44(75.21%) 0.000455876 - 1.750675373
85 RY*(7)C2 s(67.95%)p0.06(3.91%)d0.41(28.14%) 0.000231093 - 1.981058032
86 RY*(8)C2 s(0.00%)p1.00(59.05%)d0.69(40.95%) 0.000153276 - 1.113440243
87 RY*(9)C2 s(33.20%)p0.10(3.41%)d1.91(63.40%) 0.000112354 - 1.940333738
88 RY*(10)C2 s(26.70%)p0.70(18.79%)d2.04(54.50%) 0.000114562 - 3.057189640
89 RY*(11)C2 s(0.00%)p1.00(57.82%)d0.73(42.18%) 0.000121904 - 2.311208296
90 RY*(12)C2 s(0.53%)p5.69(3.04%)d99.99(96.43%) 0.000077700 - 1.569044260
91 RY*(13)C2 s(0.00%)p1.00(61.92%)d0.61(38.08%) 0.000067101 - 2.059845104
92 RY*(14)C2 s(6.39%)p6.30(40.25%)d8.36(53.36%) 0.000050797 - 2.527449633
93 RY*(15)C2 s(0.00%)p1.00(90.14%)d0.11(9.86%) 0.000000483 - 2.200049069
94 RY*(16)C2 s(0.00%)p1.00(2.48%)d39.35(97.52%) 0.000008255 - 2.472094954
95 RY*(17)C2 s(94.81%)p0.02(2.11%)d0.03(3.08%) 0.000000943 - 19.020154491
96 RY*(18)C2 s(4.57%)p17.36(79.29%)d3.53(16.14%) 0.000005548 - 2.688064788
97 RY*(19)C2 s(4.07%)p4.19(17.05%)d19.38(78.88%) 0.000000575 - 2.463132185
98 RY*(20)C2 s(22.48%)p0.35(7.92%)d3.10(69.61%) 0.000003240 - 2.502267642
99 RY*(21)C2 s(0.00%)p1.00(75.13%)d0.33(24.87%) 0.000000364 - 1.267973383
100 RY*(22)C2 s(0.00%)p1.00(90.91%)d0.10(9.09%) 0.000001146 - 1.724585433
101 RY*(1)C3 s(0.43%)p99.99(95.90%)d8.48(3.67%) 0.003773592 - 0.591930323
102 RY*(2)C3 s(0.57%)p99.99(74.10%)d44.81(25.33%) 0.000701757 - 0.583018376
103 RY*(3)C3 s(24.06%)p2.78(66.85%)d0.38(9.09%) 0.000557832 - 0.994412298
104 RY*(4)C3 s(11.40%)p2.43(27.66%)d5.35(60.94%) 0.000293339 - 1.038794070
105 RY*(5)C3 s(5.83%)p6.31(36.75%)d9.86(57.43%) 0.000208701 - 0.908418356
106 RY*(6)C3 s(10.24%)p2.60(26.67%)d6.16(63.09%) 0.000138149 - 1.358392378
107 RY*(7)C3 s(41.12%)p0.67(27.56%)d0.76(31.32%) 0.000075257 - 0.929601697
108 RY*(8)C3 s(11.06%)p4.98(55.14%)d3.06(33.80%) 0.000064690 - 1.064656492
109 RY*(9)C3 s(5.89%)p10.00(58.86%)d5.99(35.26%) 0.000038544 - 2.266913765
110 RY*(10)C3 s(16.83%)p1.56(26.23%)d3.38(56.94%) 0.000025960 - 1.497394266
111 RY*(11)C3 s(9.45%)p8.60(81.28%)d0.98(9.27%) 0.000007526 - 0.770439263
112 RY*(12)C3 s(0.12%)p99.99(90.97%)d74.07(8.91%) 0.000005909 - 2.696067540
113 RY*(13)C3 s(8.90%)p8.13(72.40%)d2.10(18.70%) 0.000005878 - 0.766440650
114 RY*(14)C3 s(0.08%)p82.63(6.88%)d99.99(93.03%) 0.000003349 - 2.826619528
115 RY*(15)C3 s(2.25%)p18.28(41.14%)d25.16(56.61%) 0.000009224 - 1.045458980
116 RY*(16)C3 s(0.02%)p99.99(3.05%)d99.99(96.93%) 0.000001907 - 2.917015290
117 RY*(17)C3 s(0.06%)p99.99(81.69%)d99.99(18.25%) 0.000000762 - 2.559335441
118 RY*(18)C3 s(16.90%)p0.16(2.70%)d4.76(80.40%) 0.000002764 - 2.666843875
119 RY*(19)C3 s(32.59%)p0.53(17.18%)d1.54(50.23%) 0.000008504 - 1.028912386
120 RY*(20)C3 s(4.32%)p0.89(3.83%)d21.26(91.85%) 0.000003612 - 3.209739072
121 RY*(21)C3 s(97.77%)p0.01(1.43%)d0.01(0.80%) 0.000000673 - 22.594183804
122 RY*(22)C3 s(0.12%)p18.94(2.24%)d99.99(97.64%) 0.000002679 - 3.016701671
123 RY*(1)H4 s(96.72%)p0.03(3.28%) 0.000603958 - 0.813843685
124 RY*(2)H4 s(15.45%)p5.47(84.55%) 0.000153588 - 1.978953768
125 RY*(3)H4 s(23.11%)p3.33(76.89%) 0.000129492 - 1.829688743
126 RY*(4)H4 s(54.47%)p0.84(45.53%) 0.000083006 - 2.083769154
127 RY*(5)H4 s(10.28%)p8.73(89.72%) 0.000032326 - 2.317267924
128 RY*(1)H5 s(94.46%)p0.06(5.54%) 0.000826269 - 0.864791544
129 RY*(2)H5 s(55.65%)p0.80(44.35%) 0.000149131 - 1.829383724
130 RY*(3)H5 s(1.63%)p60.50(98.37%) 0.000111215 - 1.788902227
131 RY*(4)H5 s(43.30%)p1.31(56.70%) 0.000050376 - 1.905100610
132 RY*(5)H5 s(4.99%)p19.04(95.01%) 0.000034057 - 2.439122585
133 RY*(1)H6 s(97.26%)p0.03(2.74%) 0.000804733 - 0.857724724
134 RY*(2)H6 s(53.49%)p0.87(46.51%) 0.000133462 - 1.884278316
135 RY*(3)H6 s(7.61%)p12.15(92.39%) 0.000093430 - 1.846351420
136 RY*(4)H6 s(21.90%)p3.57(78.10%) 0.000069619 - 2.172990791
137 RY*(5)H6 s(19.77%)p4.06(80.23%) 0.000031810 - 2.182858135
138 RY*(1)C7 s(3.22%)p28.41(91.52%)d1.63(5.26%) 0.007287248 - 0.964611737
139 RY*(2)C7 s(0.00%)p1.00(95.08%)d0.05(4.92%) 0.006649520 - 1.100832689
140 RY*(3)C7 s(0.00%)p1.00(93.91%)d0.06(6.09%) 0.001195677 - 0.520468676
141 RY*(4)C7 s(13.56%)p3.29(44.57%)d3.09(41.87%) 0.001116468 - 1.123320951
142 RY*(5)C7 s(0.00%)p1.00(21.84%)d3.58(78.16%) 0.000876424 - 2.290209738
143 RY*(6)C7 s(0.00%)p1.00(56.10%)d0.78(43.90%) 0.000678764 - 0.849892609
144 RY*(7)C7 s(9.40%)p3.07(28.81%)d6.58(61.79%) 0.000455671 - 2.288305329
145 RY*(8)C7 s(3.87%)p1.81(6.99%)d23.06(89.15%) 0.000411166 - 2.314035791
146 RY*(9)C7 s(63.88%)p0.37(23.90%)d0.19(12.22%) 0.000292895 - 1.572606694
147 RY*(10)C7 s(0.00%)p1.00(33.64%)d1.97(66.36%) 0.000178911 - 1.440959678
148 RY*(11)C7 s(10.43%)p0.44(4.61%)d8.14(84.96%) 0.000164165 - 2.150777802
149 RY*(12)C7 s(0.00%)p1.00(63.28%)d0.58(36.72%) 0.000115335 - 2.744262408
150 RY*(13)C7 s(58.97%)p0.51(30.08%)d0.19(10.95%) 0.000081912 - 1.585435381
151 RY*(14)C7 s(5.15%)p1.03(5.29%)d17.38(89.55%) 0.000074568 - 2.989450444
152 RY*(15)C7 s(26.46%)p2.25(59.55%)d0.53(13.98%) 0.000047525 - 2.301775858
153 RY*(16)C7 s(7.94%)p0.34(2.68%)d11.26(89.39%) 0.000037178 - 1.839026154
154 RY*(17)C7 s(0.00%)p1.00(34.61%)d1.89(65.39%) 0.000038421 - 3.233217506
155 RY*(18)C7 s(0.00%)p1.00(91.29%)d0.10(8.71%) 0.000000754 - 0.368024729
156 RY*(19)C7 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.000000006 - 2.680984499
157 RY*(20)C7 s(1.21%)p1.16(1.40%)d80.51(97.39%) 0.000001053 - 3.370543725
158 RY*(21)C7 s(0.00%)p1.00(10.34%)d8.67(89.66%) 0.000000172 - 2.635933661
159 RY*(22)C7 s(96.00%)p0.01(0.68%)d0.03(3.32%) 0.000005705 - 20.370041827
160 RY*(1)C8 s(0.40%)p99.99(92.05%)d18.80(7.55%) 0.005708445 - 1.086126813
161 RY*(2)C8 s(0.36%)p99.99(91.74%)d22.10(7.91%) 0.002151533 - 1.083538139
162 RY*(3)C8 s(0.27%)p99.99(73.14%)d97.73(26.59%) 0.001020583 - 0.693725656
163 RY*(4)C8 s(47.11%)p0.14(6.58%)d0.98(46.31%) 0.000716177 - 1.562411350
164 RY*(5)C8 s(8.59%)p3.77(32.35%)d6.87(59.06%) 0.000489358 - 2.157727661
165 RY*(6)C8 s(3.33%)p4.55(15.17%)d24.46(81.50%) 0.000444404 - 1.248093190
166 RY*(7)C8 s(32.85%)p0.37(12.14%)d1.67(55.02%) 0.000322055 - 1.108854040
167 RY*(8)C8 s(9.56%)p3.39(32.40%)d6.07(58.04%) 0.000179122 - 2.843371450
168 RY*(9)C8 s(52.26%)p0.44(23.03%)d0.47(24.71%) 0.000126010 - 1.382864599
169 RY*(10)C8 s(9.34%)p1.01(9.47%)d8.69(81.19%) 0.000031678 - 2.357232126
170 RY*(11)C8 s(1.08%)p61.54(66.19%)d30.44(32.74%) 0.000040691 - 1.601006376
171 RY*(12)C8 s(13.72%)p2.46(33.80%)d3.82(52.48%) 0.000036840 - 2.767939172
172 RY*(13)C8 s(14.18%)p4.78(67.76%)d1.27(18.07%) 0.000035594 - 3.136735467
173 RY*(14)C8 s(8.15%)p6.51(53.10%)d4.75(38.75%) 0.000014948 - 2.320740555
174 RY*(15)C8 s(0.73%)p99.99(78.93%)d27.80(20.34%) 0.000007320 - 0.916637730
175 RY*(16)C8 s(0.12%)p55.23(6.70%)d99.99(93.17%) 0.000005148 - 2.494703304
176 RY*(17)C8 s(0.02%)p99.99(99.51%)d20.23(0.47%) 0.000000095 - 2.638313606
177 RY*(18)C8 s(88.53%)p0.12(10.25%)d0.01(1.22%) 0.000002047 - 19.203743890
178 RY*(19)C8 s(8.03%)p9.32(74.84%)d2.13(17.13%) 0.000009372 - 1.830694098
179 RY*(20)C8 s(1.33%)p0.65(0.87%)d73.38(97.80%) 0.000001627 - 3.321157634
180 RY*(21)C8 s(0.15%)p99.99(18.24%)d99.99(81.61%) 0.000002895 - 1.170904560
181 RY*(22)C8 s(0.01%)p1.00(1.91%)d51.26(98.08%) 0.000000602 - 2.651674022
182 RY*(1)C9 s(0.08%)p99.99(90.62%)d99.99(9.30%) 0.006411697 - 1.071294729
183 RY*(2)C9 s(0.35%)p99.99(99.34%)d0.88(0.31%) 0.002250751 - 1.155332583
184 RY*(3)C9 s(54.98%)p0.11(6.02%)d0.71(38.99%) 0.000640137 - 1.828858874
185 RY*(4)C9 s(0.07%)p99.99(76.43%)d99.99(23.50%) 0.000594509 - 0.303964709
186 RY*(5)C9 s(1.68%)p24.77(41.58%)d33.81(56.75%) 0.000514061 - 1.872543047
187 RY*(6)C9 s(0.35%)p12.87(4.55%)d99.99(95.09%) 0.000223374 - 2.660810042
188 RY*(7)C9 s(41.56%)p0.29(12.26%)d1.11(46.19%) 0.000133307 - 1.975459230
189 RY*(8)C9 s(58.47%)p0.03(2.00%)d0.68(39.53%) 0.000108072 - 1.493207374
190 RY*(9)C9 s(13.69%)p0.55(7.51%)d5.76(78.81%) 0.000089814 - 2.052006234
191 RY*(10)C9 s(0.70%)p99.99(75.89%)d33.25(23.41%) 0.000051587 - 1.990775282
192 RY*(11)C9 s(13.32%)p2.33(31.03%)d4.18(55.65%) 0.000017940 - 2.192248415
193 RY*(12)C9 s(8.60%)p3.71(31.89%)d6.92(59.51%) 0.000024563 - 2.310188278
194 RY*(13)C9 s(4.64%)p10.86(50.41%)d9.68(44.95%) 0.000023677 - 2.448282847
195 RY*(14)C9 s(0.19%)p39.63(7.62%)d99.99(92.19%) 0.000000492 - 1.993932015
196 RY*(15)C9 s(0.45%)p34.53(15.51%)d99.99(84.04%) 0.000002717 - 1.616125738
197 RY*(16)C9 s(0.35%)p6.41(2.24%)d99.99(97.41%) 0.000003657 - 1.892547898
198 RY*(17)C9 s(6.56%)p13.31(87.27%)d0.94(6.17%) 0.000005243 - 2.864992144
199 RY*(18)C9 s(0.39%)p99.99(98.50%)d2.87(1.11%) 0.000000837 - 2.640678225
200 RY*(19)C9 s(1.81%)p26.54(48.11%)d27.62(50.08%) 0.000002996 - 1.496693180
201 RY*(20)C9 s(1.28%)p8.28(10.62%)d68.65(88.10%) 0.000000698 - 3.072572284
202 RY*(21)C9 s(90.41%)p0.04(3.29%)d0.07(6.30%) 0.000001632 - 19.338828164
203 RY*(22)C9 s(0.19%)p99.99(97.51%)d12.43(2.31%) 0.000005385 - 0.351070092
204 RY*(1)C10 s(0.70%)p99.99(90.47%)d12.53(8.83%) 0.006129377 - 1.072219146
205 RY*(2)C10 s(0.00%)p1.00(99.39%)d0.01(0.61%) 0.002026568 - 1.172584158
206 RY*(3)C10 s(0.00%)p1.00(47.16%)d1.12(52.84%) 0.000672184 - 1.242709356
207 RY*(4)C10 s(36.41%)p0.09(3.14%)d1.66(60.45%) 0.000660270 - 1.752928882
208 RY*(5)C10 s(0.00%)p1.00(69.58%)d0.44(30.42%) 0.000353653 - 0.319694429
209 RY*(6)C10 s(0.13%)p0.22(0.03%)d99.99(99.84%) 0.000333180 - 2.494511645
210 RY*(7)C10 s(42.91%)p0.10(4.35%)d1.23(52.73%) 0.000144920 - 1.574625930
211 RY*(8)C10 s(56.33%)p0.30(16.93%)d0.47(26.74%) 0.000110188 - 2.572778075
212 RY*(9)C10 s(37.33%)p0.91(34.14%)d0.76(28.53%) 0.000045856 - 2.323731785
213 RY*(10)C10 s(0.00%)p1.00(55.25%)d0.81(44.75%) 0.000042530 - 3.295808713
214 RY*(11)C10 s(0.00%)p1.00(56.36%)d0.77(43.64%) 0.000016674 - 2.205928847
215 RY*(12)C10 s(17.22%)p3.09(53.24%)d1.72(29.54%) 0.000014665 - 2.679584525
216 RY*(13)C10 s(15.42%)p0.81(12.45%)d4.68(72.13%) 0.000020780 - 3.083925147
217 RY*(14)C10 s(0.00%)p1.00(41.70%)d1.40(58.30%) 0.000013408 - 1.594355598
218 RY*(15)C10 s(0.00%)p1.00(28.47%)d2.51(71.53%) 0.000000165 - 1.031248053
219 RY*(16)C10 s(0.00%)p1.00(3.07%)d31.55(96.93%) 0.000000038 - 2.828579306
220 RY*(17)C10 s(87.01%)p0.09(7.50%)d0.06(5.49%) 0.000000452 - 18.864851493
221 RY*(18)C10 s(2.81%)p27.14(76.26%)d7.45(20.92%) 0.000000286 - 0.869907819
222 RY*(19)C10 s(0.00%)p1.00(99.21%)d0.01(0.79%) 0.000000013 - 2.514011902
223 RY*(20)C10 s(3.82%)p0.35(1.33%)d24.85(94.85%) 0.000000508 - 3.256676481
224 RY*(21)C10 s(0.03%)p6.20(0.21%)d99.99(99.76%) 0.000000109 - 1.659972350
225 RY*(22)C10 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.000005104 - 0.387770745
226 RY*(1)C11 s(0.08%)p99.99(90.62%)d99.99(9.30%) 0.006411697 - 1.071294729
227 RY*(2)C11 s(0.35%)p99.99(99.34%)d0.88(0.31%) 0.002250751 - 1.155332583
228 RY*(3)C11 s(54.98%)p0.11(6.02%)d0.71(38.99%) 0.000640137 - 1.828858869
229 RY*(4)C11 s(0.07%)p99.99(76.43%)d99.99(23.50%) 0.000594509 - 0.303964709
230 RY*(5)C11 s(1.68%)p24.77(41.58%)d33.81(56.75%) 0.000514061 - 1.872543079
231 RY*(6)C11 s(0.35%)p12.87(4.55%)d99.99(95.09%) 0.000223374 - 2.660810041
232 RY*(7)C11 s(41.56%)p0.29(12.26%)d1.11(46.19%) 0.000133307 - 1.975459259
233 RY*(8)C11 s(58.47%)p0.03(2.00%)d0.68(39.53%) 0.000108072 - 1.493207125
234 RY*(9)C11 s(13.69%)p0.55(7.51%)d5.76(78.81%) 0.000089814 - 2.052006420
235 RY*(10)C11 s(0.70%)p99.99(75.89%)d33.25(23.41%) 0.000051587 - 1.990775186
236 RY*(11)C11 s(13.32%)p2.33(31.03%)d4.18(55.65%) 0.000017940 - 2.192248517
237 RY*(12)C11 s(8.60%)p3.71(31.89%)d6.92(59.51%) 0.000024563 - 2.310187748
238 RY*(13)C11 s(4.64%)p10.86(50.41%)d9.68(44.95%) 0.000023677 - 2.448283231
239 RY*(14)C11 s(0.19%)p39.63(7.62%)d99.99(92.19%) 0.000000492 - 1.993932014
240 RY*(15)C11 s(0.45%)p34.53(15.51%)d99.99(84.04%) 0.000002717 - 1.616125723
241 RY*(16)C11 s(0.35%)p6.41(2.24%)d99.99(97.41%) 0.000003657 - 1.892547904
242 RY*(17)C11 s(6.56%)p13.31(87.27%)d0.94(6.17%) 0.000005243 - 2.864992154
243 RY*(18)C11 s(0.39%)p99.99(98.50%)d2.87(1.11%) 0.000000837 - 2.640678225
244 RY*(19)C11 s(1.81%)p26.54(48.11%)d27.62(50.08%) 0.000002996 - 1.496693197
245 RY*(20)C11 s(1.28%)p8.28(10.62%)d68.65(88.10%) 0.000000698 - 3.072572293
246 RY*(21)C11 s(90.41%)p0.04(3.29%)d0.07(6.30%) 0.000001632 - 19.338828282
247 RY*(22)C11 s(0.19%)p99.99(97.51%)d12.43(2.31%) 0.000005385 - 0.351070095
248 RY*(1)C12 s(0.40%)p99.99(92.05%)d18.80(7.55%) 0.005708445 - 1.086126814
249 RY*(2)C12 s(0.36%)p99.99(91.74%)d22.10(7.91%) 0.002151533 - 1.083538140
250 RY*(3)C12 s(0.27%)p99.99(73.14%)d97.73(26.59%) 0.001020583 - 0.693725656
251 RY*(4)C12 s(47.11%)p0.14(6.58%)d0.98(46.31%) 0.000716177 - 1.562411313
252 RY*(5)C12 s(8.59%)p3.77(32.35%)d6.87(59.06%) 0.000489358 - 2.157727722
253 RY*(6)C12 s(3.33%)p4.55(15.17%)d24.46(81.50%) 0.000444404 - 1.248093201
254 RY*(7)C12 s(32.85%)p0.37(12.14%)d1.67(55.02%) 0.000322055 - 1.108854165
255 RY*(8)C12 s(9.56%)p3.39(32.40%)d6.07(58.04%) 0.000179122 - 2.843372491
256 RY*(9)C12 s(52.26%)p0.44(23.03%)d0.47(24.71%) 0.000126010 - 1.382864856
257 RY*(10)C12 s(9.34%)p1.01(9.47%)d8.69(81.19%) 0.000031678 - 2.357232396
258 RY*(11)C12 s(1.08%)p61.54(66.19%)d30.44(32.74%) 0.000040691 - 1.601006444
259 RY*(12)C12 s(13.72%)p2.46(33.80%)d3.82(52.48%) 0.000036840 - 2.767937641
260 RY*(13)C12 s(14.18%)p4.78(67.76%)d1.27(18.07%) 0.000035594 - 3.136732279
261 RY*(14)C12 s(8.15%)p6.51(53.10%)d4.75(38.75%) 0.000014948 - 2.320741107
262 RY*(15)C12 s(0.73%)p99.99(78.93%)d27.80(20.34%) 0.000007320 - 0.916637962
263 RY*(16)C12 s(0.12%)p55.23(6.70%)d99.99(93.17%) 0.000005148 - 2.494703256
264 RY*(17)C12 s(0.02%)p99.99(99.51%)d20.23(0.47%) 0.000000095 - 2.638313592
265 RY*(18)C12 s(88.53%)p0.12(10.25%)d0.01(1.22%) 0.000002047 - 19.203747742
266 RY*(19)C12 s(8.03%)p9.32(74.84%)d2.13(17.13%) 0.000009372 - 1.830692371
267 RY*(20)C12 s(1.33%)p0.65(0.87%)d73.38(97.80%) 0.000001627 - 3.321157714
268 RY*(21)C12 s(0.15%)p99.99(18.24%)d99.99(81.61%) 0.000002895 - 1.170904556
269 RY*(22)C12 s(0.01%)p1.00(1.91%)d51.26(98.08%) 0.000000602 - 2.651674020
270 RY*(1)H13 s(95.28%)p0.05(4.72%) 0.000657572 - 1.406993962
271 RY*(2)H13 s(91.72%)p0.09(8.28%) 0.000181740 - 1.583863226
272 RY*(3)H13 s(0.10%)p99.99(99.90%) 0.000186221 - 1.786744184
273 RY*(4)H13 s(9.15%)p9.93(90.85%) 0.000059450 - 2.493965731
274 RY*(5)H13 s(3.80%)p25.32(96.20%) 0.000043272 - 2.405979016
275 RY*(1)H14 s(98.87%)p0.01(1.13%) 0.000428821 - 1.188034467
276 RY*(2)H14 s(0.42%)p99.99(99.58%) 0.000194496 - 1.769807058
277 RY*(3)H14 s(89.29%)p0.12(10.71%) 0.000167222 - 1.901256123
278 RY*(4)H14 s(9.30%)p9.75(90.70%) 0.000035133 - 2.418449050
279 RY*(5)H14 s(2.16%)p45.23(97.84%) 0.000043525 - 2.427176056
280 RY*(1)H15 s(95.06%)p0.05(4.94%) 0.000267950 - 1.104262236
281 RY*(2)H15 s(93.63%)p0.07(6.37%) 0.000170912 - 2.009796625
282 RY*(3)H15 s(0.00%)p1.00(100.00%) 0.000162132 - 1.752822305
283 RY*(4)H15 s(0.00%)p1.00(100.00%) 0.000046946 - 2.397985758
284 RY*(5)H15 s(11.35%)p7.81(88.65%) 0.000038048 - 2.387526521
285 RY*(1)H16 s(98.87%)p0.01(1.13%) 0.000428821 - 1.188034468
286 RY*(2)H16 s(0.42%)p99.99(99.58%) 0.000194496 - 1.769807058
287 RY*(3)H16 s(89.29%)p0.12(10.71%) 0.000167222 - 1.901256123
288 RY*(4)H16 s(9.30%)p9.75(90.70%) 0.000035133 - 2.418449050
289 RY*(5)H16 s(2.16%)p45.23(97.84%) 0.000043525 - 2.427176055
290 RY*(1)H17 s(95.28%)p0.05(4.72%) 0.000657572 - 1.406993962
291 RY*(2)H17 s(91.72%)p0.09(8.28%) 0.000181740 - 1.583863227
292 RY*(3)H17 s(0.10%)p99.99(99.90%) 0.000186221 - 1.786744184
293 RY*(4)H17 s(9.15%)p9.93(90.85%) 0.000059450 - 2.493965731
294 RY*(5)H17 s(3.80%)p25.32(96.20%) 0.000043272 - 2.405979015
295 RY*(1)H18 s(96.72%)p0.03(3.28%) 0.000603958 - 0.813843686
296 RY*(2)H18 s(15.45%)p5.47(84.55%) 0.000153588 - 1.978953769
297 RY*(3)H18 s(23.11%)p3.33(76.89%) 0.000129492 - 1.829688743
298 RY*(4)H18 s(54.47%)p0.84(45.53%) 0.000083006 - 2.083769154
299 RY*(5)H18 s(10.28%)p8.73(89.72%) 0.000032326 - 2.317267923
300 RY*(1)H19 s(94.46%)p0.06(5.54%) 0.000826269 - 0.864791544
301 RY*(2)H19 s(55.65%)p0.80(44.35%) 0.000149131 - 1.829383724
302 RY*(3)H19 s(1.63%)p60.50(98.37%) 0.000111215 - 1.788902227
303 RY*(4)H19 s(43.30%)p1.31(56.70%) 0.000050376 - 1.905100610
304 RY*(5)H19 s(4.99%)p19.04(95.01%) 0.000034057 - 2.439122585
305 RY*(1)H20 s(97.26%)p0.03(2.74%) 0.000804733 - 0.857724724
306 RY*(2)H20 s(53.49%)p0.87(46.51%) 0.000133462 - 1.884278316
307 RY*(3)H20 s(7.61%)p12.15(92.39%) 0.000093430 - 1.846351420
308 RY*(4)H20 s(21.90%)p3.57(78.10%) 0.000069619 - 2.172990791
309 RY*(5)H20 s(19.77%)p4.06(80.23%) 0.000031810 - 2.182858135

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.981909936 - -0.846601309
2 BD(1)C1-H18 3, 4 1.981791935 - -0.682385810
3 BD(1)C1-H19 5, 6 1.928315186 - -0.666787727
4 BD(1)C1-H20 7, 8 1.963801962 - -0.671316798
5 BD(1)C2-C3 9, 10 1.981909936 - -0.846601308
6 BD(1)C2-C7 11, 12 1.976624660 - -0.905340212
7 BD(1)C3-H4 13, 14 1.981791935 - -0.682385810
8 BD(1)C3-H5 15, 16 1.928315186 - -0.666787727
9 BD(1)C3-H6 17, 18 1.963801962 - -0.671316798
10 BD(1)C7-C8 19, 20 1.972581022 - -0.858006423
11 BD(1)C7-C12 21, 22 1.972581022 - -0.858006422
12 BD(1)C8-C9 23, 24 1.980554702 - -0.887132784
13 BD(2)C8-C9 25, 26 1.643741858 - -0.427833349
14 BD(1)C8-H17 27, 28 1.978166050 - -0.695996416
15 BD(1)C9-C10 29, 30 1.980968667 - -0.871404262
16 BD(1)C9-H16 31, 32 1.978047197 - -0.678028579
17 BD(1)C10-C11 33, 34 1.980968667 - -0.871404262
18 BD(1)C10-H15 35, 36 1.979928001 - -0.685146608
19 BD(1)C11-C12 37, 38 1.980554702 - -0.887132784
20 BD(2)C11-C12 39, 40 1.643741858 - -0.427833349
21 BD(1)C11-H14 41, 42 1.978047197 - -0.678028579
22 BD(1)C12-H13 43, 44 1.978166050 - -0.695996416
23 CR(1)C1 45 1.999199892 - -10.199346049
24 CR(1)C2 46 1.999113544 - -10.291729522
25 CR(1)C3 47 1.999199892 - -10.199346049
26 CR(1)C7 48 1.998852165 - -10.225239448
27 CR(1)C8 49 1.999089264 - -10.220025057
28 CR(1)C9 50 1.999150198 - -10.202564458
29 CR(1)C10 51 1.999177480 - -10.222571461
30 CR(1)C11 52 1.999150198 - -10.202564458
31 CR(1)C12 53 1.999089264 - -10.220025057
32 LP*(1)C2 54 0.607623641 - -0.300017359
33 LP(1)C7 55 1.059813842 - -0.298548949
34 LP*(1)C10 56 0.820094708 - -0.279426058
35 RY*(1)C1 57 0.003773592 - 0.591930323
36 RY*(2)C1 58 0.000701757 - 0.583018376
37 RY*(3)C1 59 0.000557832 - 0.994412297
38 RY*(4)C1 60 0.000293339 - 1.038794061
39 RY*(5)C1 61 0.000208701 - 0.908418368
40 RY*(6)C1 62 0.000138149 - 1.358392389
41 RY*(7)C1 63 0.000075257 - 0.929601725
42 RY*(8)C1 64 0.000064690 - 1.064656492
43 RY*(9)C1 65 0.000038544 - 2.266913820
44 RY*(10)C1 66 0.000025960 - 1.497394187
45 RY*(11)C1 67 0.000007526 - 0.770439337
46 RY*(12)C1 68 0.000005909 - 2.696067542
47 RY*(13)C1 69 0.000005878 - 0.766440713
48 RY*(14)C1 70 0.000003349 - 2.826619522
49 RY*(15)C1 71 0.000009224 - 1.045458964
50 RY*(16)C1 72 0.000001907 - 2.917015291
51 RY*(17)C1 73 0.000000762 - 2.559335436
52 RY*(18)C1 74 0.000002764 - 2.666843774
53 RY*(19)C1 75 0.000008504 - 1.028912387
54 RY*(20)C1 76 0.000003612 - 3.209739079
55 RY*(21)C1 77 0.000000673 - 22.594183761
56 RY*(22)C1 78 0.000002679 - 3.016701675
57 RY*(1)C2 79 0.005915963 - 0.919108827
58 RY*(2)C2 80 0.001889555 - 0.845340051
59 RY*(3)C2 81 0.001395254 - 1.776299694
60 RY*(4)C2 82 0.000989027 - 1.249644126
61 RY*(5)C2 83 0.000662388 - 2.278582663
62 RY*(6)C2 84 0.000455876 - 1.750675373
63 RY*(7)C2 85 0.000231093 - 1.981058032
64 RY*(8)C2 86 0.000153276 - 1.113440243
65 RY*(9)C2 87 0.000112354 - 1.940333738
66 RY*(10)C2 88 0.000114562 - 3.057189640
67 RY*(11)C2 89 0.000121904 - 2.311208296
68 RY*(12)C2 90 0.000077700 - 1.569044260
69 RY*(13)C2 91 0.000067101 - 2.059845104
70 RY*(14)C2 92 0.000050797 - 2.527449633
71 RY*(15)C2 93 0.000000483 - 2.200049069
72 RY*(16)C2 94 0.000008255 - 2.472094954
73 RY*(17)C2 95 0.000000943 - 19.020154491
74 RY*(18)C2 96 0.000005548 - 2.688064788
75 RY*(19)C2 97 0.000000575 - 2.463132185
76 RY*(20)C2 98 0.000003240 - 2.502267642
77 RY*(21)C2 99 0.000000364 - 1.267973383
78 RY*(22)C2 100 0.000001146 - 1.724585433
79 RY*(1)C3 101 0.003773592 - 0.591930323
80 RY*(2)C3 102 0.000701757 - 0.583018376
81 RY*(3)C3 103 0.000557832 - 0.994412298
82 RY*(4)C3 104 0.000293339 - 1.038794070
83 RY*(5)C3 105 0.000208701 - 0.908418356
84 RY*(6)C3 106 0.000138149 - 1.358392378
85 RY*(7)C3 107 0.000075257 - 0.929601697
86 RY*(8)C3 108 0.000064690 - 1.064656492
87 RY*(9)C3 109 0.000038544 - 2.266913765
88 RY*(10)C3 110 0.000025960 - 1.497394266
89 RY*(11)C3 111 0.000007526 - 0.770439263
90 RY*(12)C3 112 0.000005909 - 2.696067540
91 RY*(13)C3 113 0.000005878 - 0.766440650
92 RY*(14)C3 114 0.000003349 - 2.826619528
93 RY*(15)C3 115 0.000009224 - 1.045458980
94 RY*(16)C3 116 0.000001907 - 2.917015290
95 RY*(17)C3 117 0.000000762 - 2.559335441
96 RY*(18)C3 118 0.000002764 - 2.666843875
97 RY*(19)C3 119 0.000008504 - 1.028912386
98 RY*(20)C3 120 0.000003612 - 3.209739072
99 RY*(21)C3 121 0.000000673 - 22.594183804
100 RY*(22)C3 122 0.000002679 - 3.016701671
101 RY*(1)H4 123 0.000603958 - 0.813843685
102 RY*(2)H4 124 0.000153588 - 1.978953768
103 RY*(3)H4 125 0.000129492 - 1.829688743
104 RY*(4)H4 126 0.000083006 - 2.083769154
105 RY*(5)H4 127 0.000032326 - 2.317267924
106 RY*(1)H5 128 0.000826269 - 0.864791544
107 RY*(2)H5 129 0.000149131 - 1.829383724
108 RY*(3)H5 130 0.000111215 - 1.788902227
109 RY*(4)H5 131 0.000050376 - 1.905100610
110 RY*(5)H5 132 0.000034057 - 2.439122585
111 RY*(1)H6 133 0.000804733 - 0.857724724
112 RY*(2)H6 134 0.000133462 - 1.884278316
113 RY*(3)H6 135 0.000093430 - 1.846351420
114 RY*(4)H6 136 0.000069619 - 2.172990791
115 RY*(5)H6 137 0.000031810 - 2.182858135
116 RY*(1)C7 138 0.007287248 - 0.964611737
117 RY*(2)C7 139 0.006649520 - 1.100832689
118 RY*(3)C7 140 0.001195677 - 0.520468676
119 RY*(4)C7 141 0.001116468 - 1.123320951
120 RY*(5)C7 142 0.000876424 - 2.290209738
121 RY*(6)C7 143 0.000678764 - 0.849892609
122 RY*(7)C7 144 0.000455671 - 2.288305329
123 RY*(8)C7 145 0.000411166 - 2.314035791
124 RY*(9)C7 146 0.000292895 - 1.572606694
125 RY*(10)C7 147 0.000178911 - 1.440959678
126 RY*(11)C7 148 0.000164165 - 2.150777802
127 RY*(12)C7 149 0.000115335 - 2.744262408
128 RY*(13)C7 150 0.000081912 - 1.585435381
129 RY*(14)C7 151 0.000074568 - 2.989450444
130 RY*(15)C7 152 0.000047525 - 2.301775858
131 RY*(16)C7 153 0.000037178 - 1.839026154
132 RY*(17)C7 154 0.000038421 - 3.233217506
133 RY*(18)C7 155 0.000000754 - 0.368024729
134 RY*(19)C7 156 0.000000006 - 2.680984499
135 RY*(20)C7 157 0.000001053 - 3.370543725
136 RY*(21)C7 158 0.000000172 - 2.635933661
137 RY*(22)C7 159 0.000005705 - 20.370041827
138 RY*(1)C8 160 0.005708445 - 1.086126813
139 RY*(2)C8 161 0.002151533 - 1.083538139
140 RY*(3)C8 162 0.001020583 - 0.693725656
141 RY*(4)C8 163 0.000716177 - 1.562411350
142 RY*(5)C8 164 0.000489358 - 2.157727661
143 RY*(6)C8 165 0.000444404 - 1.248093190
144 RY*(7)C8 166 0.000322055 - 1.108854040
145 RY*(8)C8 167 0.000179122 - 2.843371450
146 RY*(9)C8 168 0.000126010 - 1.382864599
147 RY*(10)C8 169 0.000031678 - 2.357232126
148 RY*(11)C8 170 0.000040691 - 1.601006376
149 RY*(12)C8 171 0.000036840 - 2.767939172
150 RY*(13)C8 172 0.000035594 - 3.136735467
151 RY*(14)C8 173 0.000014948 - 2.320740555
152 RY*(15)C8 174 0.000007320 - 0.916637730
153 RY*(16)C8 175 0.000005148 - 2.494703304
154 RY*(17)C8 176 0.000000095 - 2.638313606
155 RY*(18)C8 177 0.000002047 - 19.203743890
156 RY*(19)C8 178 0.000009372 - 1.830694098
157 RY*(20)C8 179 0.000001627 - 3.321157634
158 RY*(21)C8 180 0.000002895 - 1.170904560
159 RY*(22)C8 181 0.000000602 - 2.651674022
160 RY*(1)C9 182 0.006411697 - 1.071294729
161 RY*(2)C9 183 0.002250751 - 1.155332583
162 RY*(3)C9 184 0.000640137 - 1.828858874
163 RY*(4)C9 185 0.000594509 - 0.303964709
164 RY*(5)C9 186 0.000514061 - 1.872543047
165 RY*(6)C9 187 0.000223374 - 2.660810042
166 RY*(7)C9 188 0.000133307 - 1.975459230
167 RY*(8)C9 189 0.000108072 - 1.493207374
168 RY*(9)C9 190 0.000089814 - 2.052006234
169 RY*(10)C9 191 0.000051587 - 1.990775282
170 RY*(11)C9 192 0.000017940 - 2.192248415
171 RY*(12)C9 193 0.000024563 - 2.310188278
172 RY*(13)C9 194 0.000023677 - 2.448282847
173 RY*(14)C9 195 0.000000492 - 1.993932015
174 RY*(15)C9 196 0.000002717 - 1.616125738
175 RY*(16)C9 197 0.000003657 - 1.892547898
176 RY*(17)C9 198 0.000005243 - 2.864992144
177 RY*(18)C9 199 0.000000837 - 2.640678225
178 RY*(19)C9 200 0.000002996 - 1.496693180
179 RY*(20)C9 201 0.000000698 - 3.072572284
180 RY*(21)C9 202 0.000001632 - 19.338828164
181 RY*(22)C9 203 0.000005385 - 0.351070092
182 RY*(1)C10 204 0.006129377 - 1.072219146
183 RY*(2)C10 205 0.002026568 - 1.172584158
184 RY*(3)C10 206 0.000672184 - 1.242709356
185 RY*(4)C10 207 0.000660270 - 1.752928882
186 RY*(5)C10 208 0.000353653 - 0.319694429
187 RY*(6)C10 209 0.000333180 - 2.494511645
188 RY*(7)C10 210 0.000144920 - 1.574625930
189 RY*(8)C10 211 0.000110188 - 2.572778075
190 RY*(9)C10 212 0.000045856 - 2.323731785
191 RY*(10)C10 213 0.000042530 - 3.295808713
192 RY*(11)C10 214 0.000016674 - 2.205928847
193 RY*(12)C10 215 0.000014665 - 2.679584525
194 RY*(13)C10 216 0.000020780 - 3.083925147
195 RY*(14)C10 217 0.000013408 - 1.594355598
196 RY*(15)C10 218 0.000000165 - 1.031248053
197 RY*(16)C10 219 0.000000038 - 2.828579306
198 RY*(17)C10 220 0.000000452 - 18.864851493
199 RY*(18)C10 221 0.000000286 - 0.869907819
200 RY*(19)C10 222 0.000000013 - 2.514011902
201 RY*(20)C10 223 0.000000508 - 3.256676481
202 RY*(21)C10 224 0.000000109 - 1.659972350
203 RY*(22)C10 225 0.000005104 - 0.387770745
204 RY*(1)C11 226 0.006411697 - 1.071294729
205 RY*(2)C11 227 0.002250751 - 1.155332583
206 RY*(3)C11 228 0.000640137 - 1.828858869
207 RY*(4)C11 229 0.000594509 - 0.303964709
208 RY*(5)C11 230 0.000514061 - 1.872543079
209 RY*(6)C11 231 0.000223374 - 2.660810041
210 RY*(7)C11 232 0.000133307 - 1.975459259
211 RY*(8)C11 233 0.000108072 - 1.493207125
212 RY*(9)C11 234 0.000089814 - 2.052006420
213 RY*(10)C11 235 0.000051587 - 1.990775186
214 RY*(11)C11 236 0.000017940 - 2.192248517
215 RY*(12)C11 237 0.000024563 - 2.310187748
216 RY*(13)C11 238 0.000023677 - 2.448283231
217 RY*(14)C11 239 0.000000492 - 1.993932014
218 RY*(15)C11 240 0.000002717 - 1.616125723
219 RY*(16)C11 241 0.000003657 - 1.892547904
220 RY*(17)C11 242 0.000005243 - 2.864992154
221 RY*(18)C11 243 0.000000837 - 2.640678225
222 RY*(19)C11 244 0.000002996 - 1.496693197
223 RY*(20)C11 245 0.000000698 - 3.072572293
224 RY*(21)C11 246 0.000001632 - 19.338828282
225 RY*(22)C11 247 0.000005385 - 0.351070095
226 RY*(1)C12 248 0.005708445 - 1.086126814
227 RY*(2)C12 249 0.002151533 - 1.083538140
228 RY*(3)C12 250 0.001020583 - 0.693725656
229 RY*(4)C12 251 0.000716177 - 1.562411313
230 RY*(5)C12 252 0.000489358 - 2.157727722
231 RY*(6)C12 253 0.000444404 - 1.248093201
232 RY*(7)C12 254 0.000322055 - 1.108854165
233 RY*(8)C12 255 0.000179122 - 2.843372491
234 RY*(9)C12 256 0.000126010 - 1.382864856
235 RY*(10)C12 257 0.000031678 - 2.357232396
236 RY*(11)C12 258 0.000040691 - 1.601006444
237 RY*(12)C12 259 0.000036840 - 2.767937641
238 RY*(13)C12 260 0.000035594 - 3.136732279
239 RY*(14)C12 261 0.000014948 - 2.320741107
240 RY*(15)C12 262 0.000007320 - 0.916637962
241 RY*(16)C12 263 0.000005148 - 2.494703256
242 RY*(17)C12 264 0.000000095 - 2.638313592
243 RY*(18)C12 265 0.000002047 - 19.203747742
244 RY*(19)C12 266 0.000009372 - 1.830692371
245 RY*(20)C12 267 0.000001627 - 3.321157714
246 RY*(21)C12 268 0.000002895 - 1.170904556
247 RY*(22)C12 269 0.000000602 - 2.651674020
248 RY*(1)H13 270 0.000657572 - 1.406993962
249 RY*(2)H13 271 0.000181740 - 1.583863226
250 RY*(3)H13 272 0.000186221 - 1.786744184
251 RY*(4)H13 273 0.000059450 - 2.493965731
252 RY*(5)H13 274 0.000043272 - 2.405979016
253 RY*(1)H14 275 0.000428821 - 1.188034467
254 RY*(2)H14 276 0.000194496 - 1.769807058
255 RY*(3)H14 277 0.000167222 - 1.901256123
256 RY*(4)H14 278 0.000035133 - 2.418449050
257 RY*(5)H14 279 0.000043525 - 2.427176056
258 RY*(1)H15 280 0.000267950 - 1.104262236
259 RY*(2)H15 281 0.000170912 - 2.009796625
260 RY*(3)H15 282 0.000162132 - 1.752822305
261 RY*(4)H15 283 0.000046946 - 2.397985758
262 RY*(5)H15 284 0.000038048 - 2.387526521
263 RY*(1)H16 285 0.000428821 - 1.188034468
264 RY*(2)H16 286 0.000194496 - 1.769807058
265 RY*(3)H16 287 0.000167222 - 1.901256123
266 RY*(4)H16 288 0.000035133 - 2.418449050
267 RY*(5)H16 289 0.000043525 - 2.427176055
268 RY*(1)H17 290 0.000657572 - 1.406993962
269 RY*(2)H17 291 0.000181740 - 1.583863227
270 RY*(3)H17 292 0.000186221 - 1.786744184
271 RY*(4)H17 293 0.000059450 - 2.493965731
272 RY*(5)H17 294 0.000043272 - 2.405979015
273 RY*(1)H18 295 0.000603958 - 0.813843686
274 RY*(2)H18 296 0.000153588 - 1.978953769
275 RY*(3)H18 297 0.000129492 - 1.829688743
276 RY*(4)H18 298 0.000083006 - 2.083769154
277 RY*(5)H18 299 0.000032326 - 2.317267923
278 RY*(1)H19 300 0.000826269 - 0.864791544
279 RY*(2)H19 301 0.000149131 - 1.829383724
280 RY*(3)H19 302 0.000111215 - 1.788902227
281 RY*(4)H19 303 0.000050376 - 1.905100610
282 RY*(5)H19 304 0.000034057 - 2.439122585
283 RY*(1)H20 305 0.000804733 - 0.857724724
284 RY*(2)H20 306 0.000133462 - 1.884278316
285 RY*(3)H20 307 0.000093430 - 1.846351420
286 RY*(4)H20 308 0.000069619 - 2.172990791
287 RY*(5)H20 309 0.000031810 - 2.182858135
288 BD*(1)C1-C2 0.014509369 - 0.238785486
289 BD*(1)C1-H18 0.006755314 - 0.239689698
290 BD*(1)C1-H19 0.006338375 - 0.208224860
291 BD*(1)C1-H20 0.006440065 - 0.226797771
292 BD*(1)C2-C3 0.014509369 - 0.238785486
293 BD*(1)C2-C7 0.031355063 - 0.353580531
294 BD*(1)C3-H4 0.006755314 - 0.239689698
295 BD*(1)C3-H5 0.006338375 - 0.208224860
296 BD*(1)C3-H6 0.006440065 - 0.226797771
297 BD*(1)C7-C8 0.026392056 - 0.338619136
298 BD*(1)C7-C12 0.026392056 - 0.338619136
299 BD*(1)C8-C9 0.013397903 - 0.417810603
300 BD*(2)C8-C9 0.199299200 - -0.136762998
301 BD*(1)C8-H17 0.012943625 - 0.272765096
302 BD*(1)C9-C10 0.015398782 - 0.386389331
303 BD*(1)C9-H16 0.013633497 - 0.278643231
304 BD*(1)C10-C11 0.015398782 - 0.386389331
305 BD*(1)C10-H15 0.011944477 - 0.279982644
306 BD*(1)C11-C12 0.013397903 - 0.417810603
307 BD*(2)C11-C12 0.199299200 - -0.136762998
308 BD*(1)C11-H14 0.013633497 - 0.278643231
309 BD*(1)C12-H13 0.012943625 - 0.272765096

Quote

PICNIC: A SNACK IN THE GRASS.