WebMO Job Summary

128776: C10H7O2N N-phenylmaleimide C2 (MP2), Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method MP2
Stoichiometry C10H7NO2
Symmetry C2
Basis 6-311+G(2d,p)
RHF Energy -587.103870564 Hartree
MP2 Energy -589.118641354 Hartree
Dipole Moment 1.8003 Debye
Server class (129563)
CPU time 388.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.6594736 0.05535408099
b 0.6264923 0.02089753372
c 0.4882247 0.01628542303

Partial Charges

Atom Symbol Charge
1 C 0.498720  
2 C -0.147642  
3 H 0.144333  
4 C -0.147642  
5 C 0.498720  
6 N -0.116596  
7 C 0.096099  
8 C 0.063599  
9 C -0.270338  
10 C -0.054001  
11 C -0.270338  
12 C 0.063599  
13 H 0.119309  
14 H 0.104935  
15 H 0.103878  
16 H 0.104935  
17 H 0.119309  
18 O -0.527607  
19 H 0.144333  
20 O -0.527607  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -20.57166
2 - 2 - -20.57166
3 - 2 - -15.62976
4 - 2 - -11.39556
5 - 2 - -11.39555
6 - 2 - -11.29574
7 - 2 - -11.29404
8 - 2 - -11.29133
9 - 2 - -11.24452
10 - 2 - -11.24451
11 - 2 - -11.24295
12 - 2 - -11.24254
13 - 2 - -11.24096
14 - 2 - -1.43702
15 - 2 - -1.4157
16 - 2 - -1.30187
17 - 2 - -1.17023
18 - 2 - -1.12111
19 - 2 - -1.02575
20 - 2 - -1.01586
21 - 2 - -0.93879
22 - 2 - -0.87168
23 - 2 - -0.85467
24 - 2 - -0.8173
25 - 2 - -0.78092
26 - 2 - -0.7224
27 - 2 - -0.69931
28 - 2 - -0.67272
29 - 2 - -0.6665
30 - 2 - -0.66545
31 - 2 - -0.64913
32 - 2 - -0.62331
33 - 2 - -0.61842
34 - 2 - -0.61155
35 - 2 - -0.59469
36 - 2 - -0.55814
37 - 2 - -0.52855
38 - 2 - -0.51868
39 - 2 - -0.50932
40 - 2 - -0.48176
41 - 2 - -0.45364
42 - 2 - -0.43975
43 - 2 - -0.4283
44 - 2 - -0.3424
45 - 2 - -0.33112
46 - 0 - 0.03042
47 - 0 - 0.05625
48 - 0 - 0.0668
49 - 0 - 0.0778
50 - 0 - 0.08164
51 - 0 - 0.08226
52 - 0 - 0.09155
53 - 0 - 0.10045
54 - 0 - 0.10069
55 - 0 - 0.11021
56 - 0 - 0.11109
57 - 0 - 0.12132
58 - 0 - 0.1232
59 - 0 - 0.12622
60 - 0 - 0.13932
61 - 0 - 0.14048
62 - 0 - 0.14908
63 - 0 - 0.15095
64 - 0 - 0.15593
65 - 0 - 0.17584
66 - 0 - 0.17914
67 - 0 - 0.18612
68 - 0 - 0.19165
69 - 0 - 0.19643
70 - 0 - 0.20278
71 - 0 - 0.20741
72 - 0 - 0.2146
73 - 0 - 0.22731
74 - 0 - 0.22761
75 - 0 - 0.23233
76 - 0 - 0.23496
77 - 0 - 0.24565
78 - 0 - 0.24709
79 - 0 - 0.25105
80 - 0 - 0.26311
81 - 0 - 0.26393
82 - 0 - 0.26936
83 - 0 - 0.27452
84 - 0 - 0.28288
85 - 0 - 0.28634
86 - 0 - 0.29067
87 - 0 - 0.29091
88 - 0 - 0.30312
89 - 0 - 0.30522
90 - 0 - 0.31058
91 - 0 - 0.31523
92 - 0 - 0.32459
93 - 0 - 0.33101
94 - 0 - 0.33146
95 - 0 - 0.34064
96 - 0 - 0.34414
97 - 0 - 0.34765
98 - 0 - 0.3536
99 - 0 - 0.3612
100 - 0 - 0.37472
101 - 0 - 0.37538
102 - 0 - 0.3925
103 - 0 - 0.40071
104 - 0 - 0.40908
105 - 0 - 0.40923
106 - 0 - 0.42585
107 - 0 - 0.42989
108 - 0 - 0.43398
109 - 0 - 0.4439
110 - 0 - 0.45406
111 - 0 - 0.47173
112 - 0 - 0.48535
113 - 0 - 0.48575
114 - 0 - 0.50018
115 - 0 - 0.50719
116 - 0 - 0.51073
117 - 0 - 0.51408
118 - 0 - 0.54344
119 - 0 - 0.56427
120 - 0 - 0.56968
121 - 0 - 0.61508
122 - 0 - 0.63654
123 - 0 - 0.64154
124 - 0 - 0.65094
125 - 0 - 0.66451
126 - 0 - 0.67005
127 - 0 - 0.67334
128 - 0 - 0.69421
129 - 0 - 0.69917
130 - 0 - 0.70198
131 - 0 - 0.71778
132 - 0 - 0.72314
133 - 0 - 0.72958
134 - 0 - 0.73537
135 - 0 - 0.75474
136 - 0 - 0.75919
137 - 0 - 0.78271
138 - 0 - 0.78711
139 - 0 - 0.7968
140 - 0 - 0.80178
141 - 0 - 0.81208
142 - 0 - 0.81799
143 - 0 - 0.82035
144 - 0 - 0.82904
145 - 0 - 0.82999
146 - 0 - 0.83891
147 - 0 - 0.84042
148 - 0 - 0.84356
149 - 0 - 0.86626
150 - 0 - 0.87992
151 - 0 - 0.88821
152 - 0 - 0.89316
153 - 0 - 0.90363
154 - 0 - 0.91466
155 - 0 - 0.92116
156 - 0 - 0.92827
157 - 0 - 0.93339
158 - 0 - 0.95806
159 - 0 - 0.96679
160 - 0 - 0.97214
161 - 0 - 0.98088
162 - 0 - 0.99175
163 - 0 - 0.99627
164 - 0 - 1.0009
165 - 0 - 1.00228
166 - 0 - 1.00897
167 - 0 - 1.02801
168 - 0 - 1.02889
169 - 0 - 1.03672
170 - 0 - 1.05198
171 - 0 - 1.07095
172 - 0 - 1.08005
173 - 0 - 1.08405
174 - 0 - 1.08497
175 - 0 - 1.10451
176 - 0 - 1.11346
177 - 0 - 1.11353
178 - 0 - 1.13981
179 - 0 - 1.1579
180 - 0 - 1.19758
181 - 0 - 1.22593
182 - 0 - 1.23997
183 - 0 - 1.2406
184 - 0 - 1.26103
185 - 0 - 1.26934
186 - 0 - 1.30078
187 - 0 - 1.31199
188 - 0 - 1.32761
189 - 0 - 1.33431
190 - 0 - 1.34189
191 - 0 - 1.36077
192 - 0 - 1.37536
193 - 0 - 1.38803
194 - 0 - 1.40377
195 - 0 - 1.40909
196 - 0 - 1.43288
197 - 0 - 1.43947
198 - 0 - 1.44314
199 - 0 - 1.45178
200 - 0 - 1.45798
201 - 0 - 1.4845
202 - 0 - 1.49411
203 - 0 - 1.49857
204 - 0 - 1.53365
205 - 0 - 1.54425
206 - 0 - 1.54599
207 - 0 - 1.5597
208 - 0 - 1.56703
209 - 0 - 1.57926
210 - 0 - 1.58609
211 - 0 - 1.59602
212 - 0 - 1.62594
213 - 0 - 1.63459
214 - 0 - 1.64787
215 - 0 - 1.65637
216 - 0 - 1.7216
217 - 0 - 1.73204
218 - 0 - 1.73791
219 - 0 - 1.74278
220 - 0 - 1.78766
221 - 0 - 1.78936
222 - 0 - 1.80883
223 - 0 - 1.82325
224 - 0 - 1.82619
225 - 0 - 1.85009
226 - 0 - 1.86001
227 - 0 - 1.88445
228 - 0 - 1.88738
229 - 0 - 1.94246
230 - 0 - 1.95174
231 - 0 - 1.95177
232 - 0 - 1.99916
233 - 0 - 2.0183
234 - 0 - 2.04391
235 - 0 - 2.05048
236 - 0 - 2.05664
237 - 0 - 2.05888
238 - 0 - 2.14182
239 - 0 - 2.15868
240 - 0 - 2.17961
241 - 0 - 2.19351
242 - 0 - 2.20305
243 - 0 - 2.22413
244 - 0 - 2.27184
245 - 0 - 2.2807
246 - 0 - 2.33015
247 - 0 - 2.39207
248 - 0 - 2.40436
249 - 0 - 2.42174
250 - 0 - 2.50296
251 - 0 - 2.5094
252 - 0 - 2.55036
253 - 0 - 2.57794
254 - 0 - 2.64611
255 - 0 - 2.67091
256 - 0 - 2.68234
257 - 0 - 2.6888
258 - 0 - 2.84326
259 - 0 - 2.86098
260 - 0 - 2.88155
261 - 0 - 2.90214
262 - 0 - 2.91947
263 - 0 - 2.95462
264 - 0 - 2.9602
265 - 0 - 2.97288
266 - 0 - 3.00342
267 - 0 - 3.02581
268 - 0 - 3.05621
269 - 0 - 3.05928
270 - 0 - 3.06718
271 - 0 - 3.08555
272 - 0 - 3.10058
273 - 0 - 3.11688
274 - 0 - 3.1315
275 - 0 - 3.21208
276 - 0 - 3.22511
277 - 0 - 3.24058
278 - 0 - 3.24216
279 - 0 - 3.26428
280 - 0 - 3.2903
281 - 0 - 3.29883
282 - 0 - 3.32562
283 - 0 - 3.33932
284 - 0 - 3.34138
285 - 0 - 3.39433
286 - 0 - 3.40454
287 - 0 - 3.41858
288 - 0 - 3.46385
289 - 0 - 3.47103
290 - 0 - 3.47267
291 - 0 - 3.50959
292 - 0 - 3.52455
293 - 0 - 3.53784
294 - 0 - 3.56297
295 - 0 - 3.57109
296 - 0 - 3.60772
297 - 0 - 3.62057
298 - 0 - 3.64971
299 - 0 - 3.65173
300 - 0 - 3.65825
301 - 0 - 3.66825
302 - 0 - 3.67193
303 - 0 - 3.71028
304 - 0 - 3.72693
305 - 0 - 3.74708
306 - 0 - 3.74797
307 - 0 - 3.77639
308 - 0 - 3.79315
309 - 0 - 3.80306
310 - 0 - 3.83488
311 - 0 - 3.84026
312 - 0 - 3.84566
313 - 0 - 3.88967
314 - 0 - 3.90112
315 - 0 - 3.90908
316 - 0 - 3.92852
317 - 0 - 3.93003
318 - 0 - 3.94893
319 - 0 - 3.96806
320 - 0 - 3.98578
321 - 0 - 3.98589
322 - 0 - 3.99033
323 - 0 - 3.99241
324 - 0 - 4.00921
325 - 0 - 4.01564
326 - 0 - 4.04731
327 - 0 - 4.04752
328 - 0 - 4.07339
329 - 0 - 4.11169
330 - 0 - 4.12244
331 - 0 - 4.13901
332 - 0 - 4.14805
333 - 0 - 4.1583
334 - 0 - 4.16766
335 - 0 - 4.2153
336 - 0 - 4.22889
337 - 0 - 4.25524
338 - 0 - 4.27735
339 - 0 - 4.27877
340 - 0 - 4.29323
341 - 0 - 4.33558
342 - 0 - 4.33775
343 - 0 - 4.34404
344 - 0 - 4.3982
345 - 0 - 4.40226
346 - 0 - 4.51817
347 - 0 - 4.58236
348 - 0 - 4.65517
349 - 0 - 4.72247
350 - 0 - 4.75829
351 - 0 - 4.80762
352 - 0 - 4.94591
353 - 0 - 5.01586
354 - 0 - 5.18383
355 - 0 - 5.21794
356 - 0 - 5.24391
357 - 0 - 5.52496
358 - 0 - 5.58561
359 - 0 - 5.59683
360 - 0 - 5.63361
361 - 0 - 5.64003
362 - 0 - 5.69618
363 - 0 - 5.73732
364 - 0 - 5.75779
365 - 0 - 5.92204
366 - 0 - 5.96219
367 - 0 - 6.1274
368 - 0 - 6.3124
369 - 0 - 6.62743
370 - 0 - 6.76035
371 - 0 - 7.36038
372 - 0 - 7.37302
373 - 0 - 7.41478
374 - 0 - 7.41964
375 - 0 - 7.59008
376 - 0 - 7.60812
377 - 0 - 7.78456
378 - 0 - 7.78704
379 - 0 - 7.83794
380 - 0 - 7.84393
381 - 0 - 24.8224
382 - 0 - 24.93545
383 - 0 - 25.11674
384 - 0 - 25.15191
385 - 0 - 25.16785
386 - 0 - 25.20125
387 - 0 - 25.2716
388 - 0 - 25.27287
389 - 0 - 25.28897
390 - 0 - 25.33906
391 - 0 - 37.09527
392 - 0 - 51.73596
393 - 0 - 51.78367
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.82707  
2 C -0.21328  
3 H 0.22478  
4 C -0.21328  
5 C 0.82707  
6 N -0.65046  
7 C 0.16414  
8 C -0.17951  
9 C -0.18129  
10 C -0.18989  
11 C -0.18129  
12 C -0.17951  
13 H 0.21143  
14 H 0.19665  
15 H 0.19549  
16 H 0.19665  
17 H 0.21143  
18 O -0.64549  
19 H 0.22478  
20 O -0.64549  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999413178 - -11.264507001
2 C1 Val(2S) 0.775994034 - -0.113596619
3 C1 Ryd(3S) 0.004648289 - 1.292259726
4 C1 Ryd(4S) 0.000077181 - 2.749378582
5 C1 Ryd(5S) 0.000029643 - 20.166794469
6 C1 Val(2p) 0.721138247 - 0.011713154
7 C1 Ryd(4p) 0.009263418 - 1.254508657
8 C1 Ryd(3p) 0.000288717 - 0.489281987
9 C1 Ryd(5p) 0.000147727 - 2.977109137
10 C1 Val(2p) 0.721980465 - 0.002934286
11 C1 Ryd(4p) 0.008451533 - 1.233461273
12 C1 Ryd(3p) 0.000298957 - 0.500803607
13 C1 Ryd(5p) 0.000179647 - 2.953141755
14 C1 Val(2p) 0.914416317 - -0.032860892
15 C1 Ryd(4p) 0.005325030 - 1.678946291
16 C1 Ryd(3p) 0.000251509 - 0.618011613
17 C1 Ryd(5p) 0.000179337 - 2.683990457
18 C1 Ryd(3d) 0.001077873 - 2.886884257
19 C1 Ryd(4d) 0.000235150 - 3.492214672
20 C1 Ryd(3d) 0.001821825 - 2.603078931
21 C1 Ryd(4d) 0.000212098 - 3.257532357
22 C1 Ryd(3d) 0.001689497 - 2.547829979
23 C1 Ryd(4d) 0.000190536 - 3.183074642
24 C1 Ryd(3d) 0.003340294 - 2.386652997
25 C1 Ryd(4d) 0.000156500 - 2.880945389
26 C1 Ryd(3d) 0.001823605 - 2.923275885
27 C1 Ryd(4d) 0.000301643 - 3.626093301
28 C2 Cor(1S) 1.999099522 - -11.142739325
29 C2 Val(2S) 0.999553925 - -0.254090528
30 C2 Ryd(3S) 0.001380672 - 1.465751227
31 C2 Ryd(4S) 0.000081586 - 2.302575532
32 C2 Ryd(5S) 0.000006715 - 21.727904784
33 C2 Val(2p) 1.043425552 - -0.112950203
34 C2 Ryd(4p) 0.003998151 - 0.972845655
35 C2 Ryd(3p) 0.000194794 - 0.487966114
36 C2 Ryd(5p) 0.000128898 - 3.493328227
37 C2 Val(2p) 1.032482028 - -0.112870060
38 C2 Ryd(4p) 0.003670904 - 0.936743596
39 C2 Ryd(3p) 0.000231378 - 0.485277205
40 C2 Ryd(5p) 0.000120067 - 3.448406026
41 C2 Val(2p) 1.112108127 - -0.099043884
42 C2 Ryd(4p) 0.004961068 - 1.244053943
43 C2 Ryd(3p) 0.000357937 - 0.430752946
44 C2 Ryd(5p) 0.000085741 - 3.698717234
45 C2 Ryd(3d) 0.002348835 - 2.209217428
46 C2 Ryd(4d) 0.000068424 - 3.691670233
47 C2 Ryd(3d) 0.001114200 - 1.832641165
48 C2 Ryd(4d) 0.000311802 - 3.660320328
49 C2 Ryd(3d) 0.001086686 - 1.784921414
50 C2 Ryd(4d) 0.000279419 - 3.623020915
51 C2 Ryd(3d) 0.002281207 - 1.486207671
52 C2 Ryd(4d) 0.000036976 - 3.370415956
53 C2 Ryd(3d) 0.003716216 - 2.092146443
54 C2 Ryd(4d) 0.000153197 - 3.764081846
55 H3 Val(1S) 0.773734552 - 0.084302289
56 H3 Ryd(2S) 0.000523099 - 1.500045366
57 H3 Ryd(3S) 0.000175883 - 1.697163893
58 H3 Ryd(2p) 0.000221405 - 2.582948644
59 H3 Ryd(2p) 0.000217514 - 2.531607441
60 H3 Ryd(2p) 0.000351177 - 2.991015216
61 C4 Cor(1S) 1.999099522 - -11.142739325
62 C4 Val(2S) 0.999553925 - -0.254090528
63 C4 Ryd(3S) 0.001380672 - 1.465751231
64 C4 Ryd(4S) 0.000081586 - 2.302577152
65 C4 Ryd(5S) 0.000006715 - 21.727903161
66 C4 Val(2p) 1.043425552 - -0.112950203
67 C4 Ryd(4p) 0.003998151 - 0.972845655
68 C4 Ryd(3p) 0.000194794 - 0.487966115
69 C4 Ryd(5p) 0.000128898 - 3.493328226
70 C4 Val(2p) 1.032482028 - -0.112870060
71 C4 Ryd(4p) 0.003670904 - 0.936743596
72 C4 Ryd(3p) 0.000231378 - 0.485277205
73 C4 Ryd(5p) 0.000120067 - 3.448406026
74 C4 Val(2p) 1.112108127 - -0.099043884
75 C4 Ryd(4p) 0.004961068 - 1.244053944
76 C4 Ryd(3p) 0.000357937 - 0.430752947
77 C4 Ryd(5p) 0.000085741 - 3.698717234
78 C4 Ryd(3d) 0.002348835 - 2.209217428
79 C4 Ryd(4d) 0.000068424 - 3.691670233
80 C4 Ryd(3d) 0.001114200 - 1.832641165
81 C4 Ryd(4d) 0.000311802 - 3.660320328
82 C4 Ryd(3d) 0.001086686 - 1.784921414
83 C4 Ryd(4d) 0.000279419 - 3.623020915
84 C4 Ryd(3d) 0.002281207 - 1.486207671
85 C4 Ryd(4d) 0.000036976 - 3.370415956
86 C4 Ryd(3d) 0.003716216 - 2.092146443
87 C4 Ryd(4d) 0.000153197 - 3.764081846
88 C5 Cor(1S) 1.999413178 - -11.264507001
89 C5 Val(2S) 0.775994034 - -0.113596619
90 C5 Ryd(3S) 0.004648289 - 1.292259726
91 C5 Ryd(4S) 0.000077181 - 2.749376810
92 C5 Ryd(5S) 0.000029643 - 20.166796241
93 C5 Val(2p) 0.721138247 - 0.011713154
94 C5 Ryd(4p) 0.009263418 - 1.254508657
95 C5 Ryd(3p) 0.000288717 - 0.489281986
96 C5 Ryd(5p) 0.000147727 - 2.977109137
97 C5 Val(2p) 0.721980465 - 0.002934286
98 C5 Ryd(4p) 0.008451533 - 1.233461273
99 C5 Ryd(3p) 0.000298957 - 0.500803607
100 C5 Ryd(5p) 0.000179647 - 2.953141756
101 C5 Val(2p) 0.914416317 - -0.032860892
102 C5 Ryd(4p) 0.005325030 - 1.678946291
103 C5 Ryd(3p) 0.000251509 - 0.618011612
104 C5 Ryd(5p) 0.000179337 - 2.683990457
105 C5 Ryd(3d) 0.001077873 - 2.886884257
106 C5 Ryd(4d) 0.000235150 - 3.492214672
107 C5 Ryd(3d) 0.001821825 - 2.603078931
108 C5 Ryd(4d) 0.000212098 - 3.257532357
109 C5 Ryd(3d) 0.001689497 - 2.547829979
110 C5 Ryd(4d) 0.000190536 - 3.183074642
111 C5 Ryd(3d) 0.003340294 - 2.386652997
112 C5 Ryd(4d) 0.000156500 - 2.880945389
113 C5 Ryd(3d) 0.001823605 - 2.923275885
114 C5 Ryd(4d) 0.000301643 - 3.626093301
115 N6 Cor(1S) 1.999202727 - -15.443848290
116 N6 Val(2S) 1.228677023 - -0.647992856
117 N6 Ryd(3S) 0.001602830 - 0.887520298
118 N6 Ryd(4S) 0.000759208 - 2.023896915
119 N6 Ryd(5S) 0.000001311 - 36.600402014
120 N6 Val(2p) 1.508264494 - -0.360791745
121 N6 Ryd(4p) 0.003720513 - 1.090460300
122 N6 Ryd(3p) 0.000726467 - 0.794380945
123 N6 Ryd(5p) 0.000036784 - 4.642812948
124 N6 Val(2p) 1.538726786 - -0.366721440
125 N6 Ryd(4p) 0.007418709 - 1.223311012
126 N6 Ryd(3p) 0.000776210 - 0.876650473
127 N6 Ryd(5p) 0.000036604 - 4.655076797
128 N6 Val(2p) 1.345765837 - -0.335988749
129 N6 Ryd(4p) 0.003425474 - 1.528011914
130 N6 Ryd(3p) 0.000856187 - 1.056754954
131 N6 Ryd(5p) 0.000073167 - 4.596320913
132 N6 Ryd(3d) 0.002065383 - 2.003370100
133 N6 Ryd(4d) 0.000092400 - 5.520222368
134 N6 Ryd(3d) 0.002928028 - 2.088181813
135 N6 Ryd(4d) 0.000203210 - 5.582269802
136 N6 Ryd(3d) 0.002586031 - 2.141725321
137 N6 Ryd(4d) 0.000269128 - 5.601383509
138 N6 Ryd(3d) 0.000062414 - 1.681841926
139 N6 Ryd(4d) 0.000060490 - 5.409038738
140 N6 Ryd(3d) 0.001915553 - 2.257009338
141 N6 Ryd(4d) 0.000203304 - 5.725699963
142 C7 Cor(1S) 1.999016211 - -11.137600175
143 C7 Val(2S) 0.824250110 - -0.087601730
144 C7 Ryd(4S) 0.000818870 - 1.548029355
145 C7 Ryd(3S) 0.000024704 - 0.874464327
146 C7 Ryd(5S) 0.000009762 - 21.834738297
147 C7 Val(2p) 1.040696304 - -0.083924027
148 C7 Ryd(3p) 0.004773069 - 0.815731623
149 C7 Ryd(5p) 0.000032036 - 2.791025999
150 C7 Ryd(4p) 0.000133938 - 1.077936020
151 C7 Val(2p) 1.112200258 - -0.076890347
152 C7 Ryd(4p) 0.005733805 - 1.554279876
153 C7 Ryd(5p) 0.000278925 - 3.186236589
154 C7 Ryd(3p) 0.000136821 - 1.403812573
155 C7 Val(2p) 0.832797849 - 0.041935199
156 C7 Ryd(4p) 0.006976821 - 1.464045579
157 C7 Ryd(5p) 0.000131477 - 3.249050097
158 C7 Ryd(3p) 0.000083255 - 1.456970325
159 C7 Ryd(3d) 0.000536285 - 2.041671887
160 C7 Ryd(4d) 0.000089759 - 3.150254161
161 C7 Ryd(3d) 0.000674219 - 2.150679856
162 C7 Ryd(4d) 0.000499560 - 3.267295588
163 C7 Ryd(3d) 0.001172739 - 2.872551628
164 C7 Ryd(4d) 0.000913794 - 4.131906927
165 C7 Ryd(3d) 0.001486902 - 2.981881672
166 C7 Ryd(4d) 0.000383602 - 3.575578894
167 C7 Ryd(3d) 0.001297214 - 2.468175416
168 C7 Ryd(4d) 0.000709501 - 3.944745601
169 C8 Cor(1S) 1.999122700 - -11.083972202
170 C8 Val(2S) 0.938367859 - -0.152009827
171 C8 Ryd(4S) 0.001266153 - 1.653456578
172 C8 Ryd(3S) 0.000075215 - 0.805562521
173 C8 Ryd(5S) 0.000015260 - 22.185690790
174 C8 Val(2p) 0.985412364 - -0.062356391
175 C8 Ryd(4p) 0.002030491 - 0.766587711
176 C8 Ryd(3p) 0.000359810 - 0.477030577
177 C8 Ryd(5p) 0.000046950 - 3.157034258
178 C8 Val(2p) 1.134440301 - -0.047382083
179 C8 Ryd(4p) 0.006188434 - 1.323257702
180 C8 Ryd(3p) 0.000350375 - 0.436028858
181 C8 Ryd(5p) 0.000112366 - 3.930513185
182 C8 Val(2p) 1.098592167 - -0.051674789
183 C8 Ryd(4p) 0.004387760 - 1.357500462
184 C8 Ryd(3p) 0.000282041 - 0.548028942
185 C8 Ryd(5p) 0.000165864 - 3.822706758
186 C8 Ryd(3d) 0.000836819 - 1.679825688
187 C8 Ryd(4d) 0.000024994 - 3.305552200
188 C8 Ryd(3d) 0.000384760 - 1.722127656
189 C8 Ryd(4d) 0.000092186 - 3.333540301
190 C8 Ryd(3d) 0.002067479 - 2.564423668
191 C8 Ryd(4d) 0.000656507 - 3.965652942
192 C8 Ryd(3d) 0.002033189 - 2.153364324
193 C8 Ryd(4d) 0.000131348 - 3.672112095
194 C8 Ryd(3d) 0.001805240 - 2.657280139
195 C8 Ryd(4d) 0.000257027 - 3.877813983
196 C9 Cor(1S) 1.999230731 - -11.085264400
197 C9 Val(2S) 0.943415323 - -0.157673747
198 C9 Ryd(3S) 0.001134727 - 1.559188064
199 C9 Ryd(4S) 0.000081733 - 1.709312055
200 C9 Ryd(5S) 0.000006058 - 21.274733161
201 C9 Val(2p) 0.992268131 - -0.062433715
202 C9 Ryd(4p) 0.002361987 - 0.689598565
203 C9 Ryd(3p) 0.000316491 - 0.398875970
204 C9 Ryd(5p) 0.000033629 - 3.162568058
205 C9 Val(2p) 1.141319458 - -0.048755811
206 C9 Ryd(4p) 0.006871830 - 1.249844834
207 C9 Ryd(3p) 0.000337067 - 0.423931572
208 C9 Ryd(5p) 0.000101726 - 3.895824370
209 C9 Val(2p) 1.079407933 - -0.038744651
210 C9 Ryd(4p) 0.006130847 - 1.068638175
211 C9 Ryd(3p) 0.000410715 - 0.524423816
212 C9 Ryd(5p) 0.000199736 - 3.914099030
213 C9 Ryd(3d) 0.000550763 - 1.765834370
214 C9 Ryd(4d) 0.000033530 - 3.139467617
215 C9 Ryd(3d) 0.000516588 - 1.848622940
216 C9 Ryd(4d) 0.000049206 - 3.192667798
217 C9 Ryd(3d) 0.001692603 - 2.700542275
218 C9 Ryd(4d) 0.000540565 - 3.840048809
219 C9 Ryd(3d) 0.001782489 - 2.193216095
220 C9 Ryd(4d) 0.000178721 - 3.506673859
221 C9 Ryd(3d) 0.002016674 - 2.674575897
222 C9 Ryd(4d) 0.000304097 - 3.751212382
223 C10 Cor(1S) 1.999221500 - -11.083883440
224 C10 Val(2S) 0.945664106 - -0.157473153
225 C10 Ryd(3S) 0.001221185 - 1.353062063
226 C10 Ryd(4S) 0.000076333 - 1.483391772
227 C10 Ryd(5S) 0.000005866 - 21.902466025
228 C10 Val(2p) 0.995125550 - -0.062280244
229 C10 Ryd(4p) 0.002631864 - 0.683659411
230 C10 Ryd(3p) 0.000275702 - 0.413053855
231 C10 Ryd(5p) 0.000039960 - 3.123545366
232 C10 Val(2p) 1.058700927 - -0.038608999
233 C10 Ryd(4p) 0.006293002 - 0.950540293
234 C10 Ryd(3p) 0.000463750 - 0.559325553
235 C10 Ryd(5p) 0.000257361 - 3.920613913
236 C10 Val(2p) 1.164975003 - -0.049327013
237 C10 Ryd(4p) 0.006907020 - 1.306613280
238 C10 Ryd(3p) 0.000377540 - 0.413604493
239 C10 Ryd(5p) 0.000056819 - 3.890399483
240 C10 Ryd(3d) 0.000303673 - 1.899585599
241 C10 Ryd(4d) 0.000082146 - 3.167598799
242 C10 Ryd(3d) 0.000655432 - 1.755034930
243 C10 Ryd(4d) 0.000010110 - 3.094944983
244 C10 Ryd(3d) 0.002000745 - 2.514917655
245 C10 Ryd(4d) 0.000311402 - 3.660168496
246 C10 Ryd(3d) 0.001997306 - 2.674224774
247 C10 Ryd(4d) 0.000188172 - 3.658493746
248 C10 Ryd(3d) 0.001515900 - 2.361120661
249 C10 Ryd(4d) 0.000527231 - 3.661565157
250 C11 Cor(1S) 1.999230731 - -11.085264400
251 C11 Val(2S) 0.943415323 - -0.157673747
252 C11 Ryd(3S) 0.001134727 - 1.559188109
253 C11 Ryd(4S) 0.000081733 - 1.709315582
254 C11 Ryd(5S) 0.000006058 - 21.274729589
255 C11 Val(2p) 0.992268131 - -0.062433715
256 C11 Ryd(4p) 0.002361987 - 0.689598565
257 C11 Ryd(3p) 0.000316491 - 0.398875970
258 C11 Ryd(5p) 0.000033629 - 3.162568057
259 C11 Val(2p) 1.141319458 - -0.048755811
260 C11 Ryd(4p) 0.006871830 - 1.249844834
261 C11 Ryd(3p) 0.000337067 - 0.423931571
262 C11 Ryd(5p) 0.000101726 - 3.895824371
263 C11 Val(2p) 1.079407933 - -0.038744651
264 C11 Ryd(4p) 0.006130847 - 1.068638175
265 C11 Ryd(3p) 0.000410715 - 0.524423816
266 C11 Ryd(5p) 0.000199736 - 3.914099031
267 C11 Ryd(3d) 0.000550763 - 1.765834370
268 C11 Ryd(4d) 0.000033530 - 3.139467617
269 C11 Ryd(3d) 0.000516588 - 1.848622940
270 C11 Ryd(4d) 0.000049206 - 3.192667798
271 C11 Ryd(3d) 0.001692603 - 2.700542275
272 C11 Ryd(4d) 0.000540565 - 3.840048809
273 C11 Ryd(3d) 0.001782489 - 2.193216095
274 C11 Ryd(4d) 0.000178721 - 3.506673859
275 C11 Ryd(3d) 0.002016674 - 2.674575897
276 C11 Ryd(4d) 0.000304097 - 3.751212382
277 C12 Cor(1S) 1.999122700 - -11.083972202
278 C12 Val(2S) 0.938367859 - -0.152009827
279 C12 Ryd(4S) 0.001266153 - 1.653456495
280 C12 Ryd(3S) 0.000075216 - 0.805560792
281 C12 Ryd(5S) 0.000015260 - 22.185692602
282 C12 Val(2p) 0.985412364 - -0.062356391
283 C12 Ryd(4p) 0.002030491 - 0.766587712
284 C12 Ryd(3p) 0.000359810 - 0.477030602
285 C12 Ryd(5p) 0.000046950 - 3.157034232
286 C12 Val(2p) 1.134440301 - -0.047382083
287 C12 Ryd(4p) 0.006188434 - 1.323257703
288 C12 Ryd(3p) 0.000350375 - 0.436028854
289 C12 Ryd(5p) 0.000112366 - 3.930513189
290 C12 Val(2p) 1.098592167 - -0.051674789
291 C12 Ryd(4p) 0.004387760 - 1.357500462
292 C12 Ryd(3p) 0.000282041 - 0.548028959
293 C12 Ryd(5p) 0.000165864 - 3.822706740
294 C12 Ryd(3d) 0.000836819 - 1.679825688
295 C12 Ryd(4d) 0.000024994 - 3.305552200
296 C12 Ryd(3d) 0.000384760 - 1.722127656
297 C12 Ryd(4d) 0.000092186 - 3.333540301
298 C12 Ryd(3d) 0.002067479 - 2.564423668
299 C12 Ryd(4d) 0.000656507 - 3.965652942
300 C12 Ryd(3d) 0.002033189 - 2.153364324
301 C12 Ryd(4d) 0.000131348 - 3.672112095
302 C12 Ryd(3d) 0.001805240 - 2.657280139
303 C12 Ryd(4d) 0.000257027 - 3.877813983
304 H13 Val(1S) 0.787153542 - 0.120384149
305 H13 Ryd(3S) 0.000544191 - 1.750530847
306 H13 Ryd(2S) 0.000153631 - 1.743914731
307 H13 Ryd(2p) 0.000168098 - 2.237870092
308 H13 Ryd(2p) 0.000380743 - 3.150831995
309 H13 Ryd(2p) 0.000171000 - 3.005132542
310 H14 Val(1S) 0.802100337 - 0.112687684
311 H14 Ryd(2S) 0.000427647 - 1.146121898
312 H14 Ryd(3S) 0.000131141 - 2.288313380
313 H14 Ryd(2p) 0.000166178 - 2.175381926
314 H14 Ryd(2p) 0.000379525 - 3.116768230
315 H14 Ryd(2p) 0.000142756 - 2.926617668
316 H15 Val(1S) 0.803311890 - 0.112832722
317 H15 Ryd(2S) 0.000379098 - 1.141917525
318 H15 Ryd(3S) 0.000126395 - 2.272596830
319 H15 Ryd(2p) 0.000170915 - 2.177241684
320 H15 Ryd(2p) 0.000038941 - 2.805774900
321 H15 Ryd(2p) 0.000480861 - 3.226751525
322 H16 Val(1S) 0.802100337 - 0.112687684
323 H16 Ryd(2S) 0.000427647 - 1.146121899
324 H16 Ryd(3S) 0.000131141 - 2.288313379
325 H16 Ryd(2p) 0.000166178 - 2.175381926
326 H16 Ryd(2p) 0.000379525 - 3.116768230
327 H16 Ryd(2p) 0.000142756 - 2.926617668
328 H17 Val(1S) 0.787153542 - 0.120384149
329 H17 Ryd(3S) 0.000544191 - 1.750530849
330 H17 Ryd(2S) 0.000153631 - 1.743914729
331 H17 Ryd(2p) 0.000168098 - 2.237870092
332 H17 Ryd(2p) 0.000380743 - 3.150831995
333 H17 Ryd(2p) 0.000171000 - 3.005132542
334 O18 Cor(1S) 1.999755382 - -20.292212717
335 O18 Val(2S) 1.692500678 - -1.150915003
336 O18 Ryd(4S) 0.000531617 - 2.826928893
337 O18 Ryd(3S) 0.000283991 - 1.240031793
338 O18 Ryd(5S) 0.000000533 - 50.966215419
339 O18 Val(2p) 1.538012842 - -0.382138569
340 O18 Ryd(3p) 0.000748349 - 0.765537310
341 O18 Ryd(4p) 0.000113792 - 1.476550316
342 O18 Ryd(5p) 0.000020286 - 5.749383251
343 O18 Val(2p) 1.530511457 - -0.376056526
344 O18 Ryd(3p) 0.000815477 - 0.729028100
345 O18 Ryd(4p) 0.000099717 - 1.477706143
346 O18 Ryd(5p) 0.000020621 - 5.712489993
347 O18 Val(2p) 1.853798385 - -0.451418147
348 O18 Ryd(3p) 0.003046663 - 0.824711730
349 O18 Ryd(4p) 0.000097178 - 1.721006327
350 O18 Ryd(5p) 0.000016770 - 5.745995476
351 O18 Ryd(3d) 0.007187725 - 2.298403248
352 O18 Ryd(4d) 0.000026850 - 7.557493592
353 O18 Ryd(3d) 0.004307209 - 2.084939353
354 O18 Ryd(4d) 0.000035514 - 7.505040910
355 O18 Ryd(3d) 0.003754121 - 2.054727442
356 O18 Ryd(4d) 0.000030752 - 7.475791314
357 O18 Ryd(3d) 0.006374048 - 2.063552870
358 O18 Ryd(4d) 0.000016454 - 7.516721613
359 O18 Ryd(3d) 0.003353637 - 2.050976831
360 O18 Ryd(4d) 0.000028352 - 7.458953556
361 H19 Val(1S) 0.773734552 - 0.084302289
362 H19 Ryd(2S) 0.000523099 - 1.500045365
363 H19 Ryd(3S) 0.000175883 - 1.697163894
364 H19 Ryd(2p) 0.000221405 - 2.582948644
365 H19 Ryd(2p) 0.000217514 - 2.531607441
366 H19 Ryd(2p) 0.000351177 - 2.991015216
367 O20 Cor(1S) 1.999755382 - -20.292212717
368 O20 Val(2S) 1.692500678 - -1.150915003
369 O20 Ryd(4S) 0.000531617 - 2.826928892
370 O20 Ryd(3S) 0.000283991 - 1.240031793
371 O20 Ryd(5S) 0.000000533 - 50.966215420
372 O20 Val(2p) 1.538012842 - -0.382138569
373 O20 Ryd(3p) 0.000748349 - 0.765537310
374 O20 Ryd(4p) 0.000113792 - 1.476550316
375 O20 Ryd(5p) 0.000020286 - 5.749383251
376 O20 Val(2p) 1.530511457 - -0.376056526
377 O20 Ryd(3p) 0.000815477 - 0.729028100
378 O20 Ryd(4p) 0.000099717 - 1.477706143
379 O20 Ryd(5p) 0.000020621 - 5.712489993
380 O20 Val(2p) 1.853798385 - -0.451418147
381 O20 Ryd(3p) 0.003046663 - 0.824711730
382 O20 Ryd(4p) 0.000097178 - 1.721006327
383 O20 Ryd(5p) 0.000016770 - 5.745995476
384 O20 Ryd(3d) 0.007187725 - 2.298403248
385 O20 Ryd(4d) 0.000026850 - 7.557493592
386 O20 Ryd(3d) 0.004307209 - 2.084939353
387 O20 Ryd(4d) 0.000035514 - 7.505040910
388 O20 Ryd(3d) 0.003754121 - 2.054727442
389 O20 Ryd(4d) 0.000030752 - 7.475791314
390 O20 Ryd(3d) 0.006374048 - 2.063552870
391 O20 Ryd(4d) 0.000016454 - 7.516721613
392 O20 Ryd(3d) 0.003353637 - 2.050976831
393 O20 Ryd(4d) 0.000028352 - 7.458953556

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(35.36%)p1.82(64.50%)d0.00(0.15%) 1.002548002 - -0.140612170
2 BD(1)C2(C1) 2s(29.00%)p2.44(70.66%)d0.01(0.34%) 1.025252095 - -0.133778261
3 BD(1)C1(N6) 1s(29.93%)p2.33(69.89%)d0.01(0.18%) 0.750382687 - 0.021923333
4 BD(1)N6(C1) 6s(31.34%)p2.18(68.46%)d0.01(0.20%) 1.308793421 - -0.435889260
5 BD(1)C1(O20) 1s(34.54%)p1.89(65.30%)d0.00(0.16%) 0.705401859 - 0.075865851
6 BD(1)O20(C1) 20s(42.11%)p1.36(57.26%)d0.02(0.63%) 1.298128669 - -0.607914812
7 BD(2)C1(O20) 1s(0.00%)p1.00(99.70%)d0.00(0.30%) 0.684261405 - -0.040918509
8 BD(2)O20(C1) 20s(0.00%)p1.00(99.52%)d0.00(0.48%) 1.470768713 - -0.333983085
9 BD(1)C2(H3) 2s(33.21%)p2.01(66.69%)d0.00(0.10%) 1.222482088 - -0.219357655
10 BD(1)H3(C2) 3s(99.94%)p0.00(0.06%) 0.774188729 - 0.087590687
11 BD(1)C2(C4) 2s(37.51%)p1.66(62.24%)d0.01(0.25%) 0.996536102 - -0.083199232
12 BD(1)C4(C2) 4s(37.51%)p1.66(62.24%)d0.01(0.25%) 0.996536102 - -0.083199232
13 BD(2)C2(C4) 2s(0.00%)p1.00(99.70%)d0.00(0.30%) 0.961013643 - -0.115731917
14 BD(2)C4(C2) 4s(0.00%)p1.00(99.70%)d0.00(0.30%) 0.961013643 - -0.115731917
15 BD(1)C4(C5) 4s(29.00%)p2.44(70.66%)d0.01(0.34%) 1.025252095 - -0.133778261
16 BD(1)C5(C4) 5s(35.36%)p1.82(64.50%)d0.00(0.15%) 1.002548002 - -0.140612170
17 BD(1)C4(H19) 4s(33.21%)p2.01(66.69%)d0.00(0.10%) 1.222482088 - -0.219357655
18 BD(1)H19(C4) 19s(99.94%)p0.00(0.06%) 0.774188729 - 0.087590687
19 BD(1)C5(N6) 5s(29.93%)p2.33(69.89%)d0.01(0.18%) 0.750382687 - 0.021923333
20 BD(1)N6(C5) 6s(31.34%)p2.18(68.46%)d0.01(0.20%) 1.308793421 - -0.435889260
21 BD(1)C5(O18) 5s(34.54%)p1.89(65.30%)d0.00(0.16%) 0.705401859 - 0.075865851
22 BD(1)O18(C5) 18s(42.11%)p1.36(57.26%)d0.02(0.63%) 1.298128669 - -0.607914812
23 BD(2)C5(O18) 5s(0.00%)p1.00(99.70%)d0.00(0.30%) 0.684261405 - -0.040918509
24 BD(2)O18(C5) 18s(0.00%)p1.00(99.52%)d0.00(0.48%) 1.470768713 - -0.333983085
25 BD(1)N6(C7) 6s(37.15%)p1.69(62.74%)d0.00(0.11%) 1.289392495 - -0.429615493
26 BD(1)C7(N6) 7s(25.60%)p2.90(74.25%)d0.01(0.15%) 0.727572632 - 0.051001919
27 BD(1)C7(C8) 7s(37.10%)p1.69(62.78%)d0.00(0.11%) 1.023329397 - -0.072697401
28 BD(1)C8(C7) 8s(34.67%)p1.88(65.09%)d0.01(0.23%) 0.972373059 - -0.030038049
29 BD(2)C7(C8) 7s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.041786143 - -0.087056081
30 BD(2)C8(C7) 8s(0.01%)p1.00(99.89%)d0.00(0.10%) 0.987138763 - -0.064754399
31 BD(1)C7(C12) 7s(37.10%)p1.69(62.79%)d0.00(0.11%) 1.023183142 - -0.072621668
32 BD(1)C12(C7) 12s(34.67%)p1.88(65.10%)d0.01(0.23%) 0.972319468 - -0.030020414
33 BD(1)C8(C9) 8s(36.17%)p1.76(63.65%)d0.01(0.18%) 1.005514991 - -0.048707664
34 BD(1)C9(C8) 9s(35.45%)p1.81(64.35%)d0.01(0.20%) 0.985586743 - -0.037058630
35 BD(1)C8(H17) 8s(28.93%)p2.45(70.96%)d0.00(0.12%) 1.202936738 - -0.144929648
36 BD(1)H17(C8) 17s(99.95%)p0.00(0.05%) 0.787608354 - 0.122721581
37 BD(1)C9(C10) 9s(35.85%)p1.78(63.95%)d0.01(0.19%) 0.999097615 - -0.043716288
38 BD(1)C10(C9) 10s(35.58%)p1.80(64.22%)d0.01(0.20%) 0.995406496 - -0.040985837
39 BD(2)C9(C10) 9s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.994467181 - -0.066572382
40 BD(2)C10(C9) 10s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.997516114 - -0.066976192
41 BD(1)C9(H16) 9s(28.50%)p2.51(71.39%)d0.00(0.11%) 1.190399728 - -0.136576110
42 BD(1)H16(C9) 16s(99.95%)p0.00(0.05%) 0.802537908 - 0.114755521
43 BD(1)C10(C11) 10s(35.58%)p1.80(64.22%)d0.01(0.20%) 0.995406112 - -0.040985747
44 BD(1)C11(C10) 11s(35.85%)p1.78(63.95%)d0.01(0.19%) 0.999096575 - -0.043715482
45 BD(1)C10(H15) 10s(28.65%)p2.49(71.24%)d0.00(0.12%) 1.189749725 - -0.135481577
46 BD(1)H15(C10) 15s(99.95%)p0.00(0.05%) 0.803749072 - 0.114881926
47 BD(1)C11(C12) 11s(35.45%)p1.81(64.35%)d0.01(0.20%) 0.985586615 - -0.037058665
48 BD(1)C12(C11) 12s(36.17%)p1.76(63.65%)d0.01(0.18%) 1.005514066 - -0.048707160
49 BD(2)C11(C12) 11s(0.00%)p1.00(99.92%)d0.00(0.08%) 0.994480753 - -0.066835289
50 BD(2)C12(C11) 12s(0.01%)p99.99(99.91%)d7.80(0.08%) 0.987277803 - -0.065444326
51 BD(1)C11(H14) 11s(28.50%)p2.51(71.39%)d0.00(0.11%) 1.190398264 - -0.136576866
52 BD(1)H14(C11) 14s(99.95%)p0.00(0.05%) 0.802537908 - 0.114755521
53 BD(1)C12(H13) 12s(28.93%)p2.45(70.96%)d0.00(0.12%) 1.202935984 - -0.144927339
54 BD(1)H13(C12) 13s(99.95%)p0.00(0.05%) 0.787608354 - 0.122721581
55 CR(1)C1 s(100.00%) 1.999412884 - -11.264599243
56 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999100395 - -11.143058931
57 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999100395 - -11.143058931
58 CR(1)C5 s(100.00%) 1.999412884 - -11.264599243
59 CR(1)N6 s(100.00%) 1.999202415 - -15.444579762
60 CR(1)C7 s(100.00%) 1.999018101 - -11.137857797
61 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999125202 - -11.084296062
62 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999233243 - -11.085557830
63 CR(1)C10 s(100.00%)p0.00(0.00%) 1.999224103 - -11.084202056
64 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999233258 - -11.085557749
65 CR(1)C12 s(100.00%)p0.00(0.00%) 1.999125110 - -11.084296888
66 CR(1)O18 s(100.00%)p0.00(0.00%) 1.999753547 - -20.293654063
67 CR(1)O20 s(100.00%)p0.00(0.00%) 1.999753547 - -20.293654063
68 LP(1)N6 s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.723069157 - -0.401474224
69 LP(1)O18 s(57.85%)p0.73(42.01%)d0.00(0.14%) 1.980296690 - -0.967760919
70 LP(2)O18 s(0.00%)p1.00(99.65%)d0.00(0.35%) 1.891090236 - -0.459825523
71 LP(1)O20 s(57.85%)p0.73(42.01%)d0.00(0.14%) 1.980296690 - -0.967760919
72 LP(2)O20 s(0.00%)p1.00(99.65%)d0.00(0.35%) 1.891090236 - -0.459825523
73 RY*(1)C1 s(11.84%)p7.40(87.61%)d0.05(0.55%) 0.015458461 - 1.388754067
74 RY*(2)C1 s(5.12%)p13.28(68.01%)d5.25(26.87%) 0.005150321 - 1.904066636
75 RY*(3)C1 s(0.21%)p23.93(5.09%)d99.99(94.69%) 0.004084776 - 1.953112077
76 RY*(4)C1 s(3.01%)p10.94(32.96%)d21.25(64.02%) 0.002354204 - 2.499052696
77 RY*(5)C1 s(65.37%)p0.32(21.09%)d0.21(13.54%) 0.001545027 - 1.504268034
78 RY*(6)C1 s(0.29%)p88.41(25.24%)d99.99(74.47%) 0.000718026 - 1.811327415
79 RY*(7)C1 s(5.51%)p3.41(18.78%)d13.75(75.71%) 0.000531632 - 2.405855780
80 RY*(8)C1 s(1.31%)p50.71(66.57%)d24.46(32.12%) 0.000369900 - 1.723960527
81 RY*(9)C1 s(2.64%)p15.62(41.24%)d21.25(56.12%) 0.000263311 - 2.728261743
82 RY*(10)C1 s(2.59%)p5.35(13.84%)d32.29(83.58%) 0.000146188 - 3.031369974
83 RY*(11)C1 s(2.58%)p15.80(40.71%)d22.01(56.72%) 0.000090577 - 2.344401003
84 RY*(12)C1 s(14.84%)p4.29(63.65%)d1.45(21.51%) 0.000065052 - 2.411130622
85 RY*(13)C1 s(3.38%)p21.72(73.37%)d6.89(23.26%) 0.000035665 - 1.802243257
86 RY*(14)C1 s(24.17%)p1.58(38.14%)d1.56(37.69%) 0.000033320 - 2.954145597
87 RY*(15)C1 s(19.74%)p3.07(60.59%)d1.00(19.67%) 0.000034728 - 6.509328147
88 RY*(16)C1 s(68.30%)p0.37(25.10%)d0.10(6.59%) 0.000005195 - 1.910704907
89 RY*(17)C1 s(4.67%)p15.15(70.83%)d5.24(24.50%) 0.000005638 - 2.759949217
90 RY*(18)C1 s(0.88%)p11.36(10.02%)d99.99(89.10%) 0.000003949 - 2.895707075
91 RY*(19)C1 s(5.29%)p15.81(83.58%)d2.11(11.13%) 0.000009238 - 3.465014473
92 RY*(20)C1 s(0.32%)p17.15(5.48%)d99.99(94.21%) 0.000004844 - 3.016664216
93 RY*(21)C1 s(0.96%)p18.29(17.61%)d84.58(81.43%) 0.000005554 - 3.835682332
94 RY*(22)C1 s(57.14%)p0.54(31.11%)d0.21(11.74%) 0.000009807 - 13.482293838
95 RY*(1)C2 s(1.58%)p55.67(87.89%)d6.67(10.54%) 0.003621818 - 1.809119573
96 RY*(2)C2 s(0.39%)p99.99(97.36%)d5.74(2.25%) 0.002810946 - 1.181717858
97 RY*(3)C2 s(79.50%)p0.21(16.40%)d0.05(4.10%) 0.000665514 - 1.497405269
98 RY*(4)C2 s(0.02%)p99.99(60.18%)d99.99(39.81%) 0.000592798 - 0.940002537
99 RY*(5)C2 s(0.11%)p99.99(43.39%)d99.99(56.50%) 0.000475389 - 0.768471613
100 RY*(6)C2 s(1.79%)p12.92(23.13%)d41.93(75.08%) 0.000228433 - 2.412816824
101 RY*(7)C2 s(1.42%)p22.15(31.57%)d47.03(67.01%) 0.000160907 - 2.363948014
102 RY*(8)C2 s(12.77%)p1.93(24.69%)d4.90(62.54%) 0.000131760 - 2.709054644
103 RY*(9)C2 s(49.24%)p0.50(24.82%)d0.53(25.94%) 0.000035319 - 1.507996952
104 RY*(10)C2 s(3.15%)p19.30(60.89%)d11.40(35.96%) 0.000037350 - 1.768737204
105 RY*(11)C2 s(1.36%)p46.14(62.62%)d26.54(36.02%) 0.000031805 - 1.537754370
106 RY*(12)C2 s(3.38%)p14.50(49.06%)d14.06(47.56%) 0.000041304 - 3.317583841
107 RY*(13)C2 s(0.16%)p99.99(34.80%)d99.99(65.04%) 0.000031190 - 2.024277641
108 RY*(14)C2 s(5.21%)p1.20(6.26%)d17.01(88.53%) 0.000002569 - 3.565523505
109 RY*(15)C2 s(94.79%)p0.02(1.46%)d0.04(3.75%) 0.000001211 - 20.873592197
110 RY*(16)C2 s(2.99%)p5.42(16.22%)d27.01(80.79%) 0.000006145 - 3.176476263
111 RY*(17)C2 s(31.38%)p2.02(63.47%)d0.16(5.14%) 0.000004998 - 1.443631025
112 RY*(18)C2 s(2.56%)p5.48(14.06%)d32.51(83.38%) 0.000006429 - 3.335372789
113 RY*(19)C2 s(5.43%)p13.94(75.66%)d3.48(18.91%) 0.000001576 - 2.807299357
114 RY*(20)C2 s(1.55%)p6.21(9.61%)d57.42(88.84%) 0.000002086 - 2.431975046
115 RY*(21)C2 s(0.58%)p99.99(91.46%)d13.81(7.96%) 0.000001165 - 2.873085641
116 RY*(22)C2 s(0.92%)p6.18(5.70%)d99.99(93.38%) 0.000008994 - 3.836555723
117 RY*(1)H3 s(99.36%)p0.01(0.64%) 0.000527399 - 1.490841903
118 RY*(2)H3 s(82.54%)p0.21(17.46%) 0.000205478 - 2.042422700
119 RY*(3)H3 s(0.00%)p1.00(100.00%) 0.000201872 - 2.183088081
120 RY*(4)H3 s(3.06%)p31.66(96.94%) 0.000065311 - 2.692643456
121 RY*(5)H3 s(15.09%)p5.63(84.91%) 0.000034838 - 2.890496022
122 RY*(1)C4 s(1.58%)p55.67(87.89%)d6.67(10.54%) 0.003621818 - 1.809119573
123 RY*(2)C4 s(0.39%)p99.99(97.36%)d5.74(2.25%) 0.002810946 - 1.181717858
124 RY*(3)C4 s(79.50%)p0.21(16.40%)d0.05(4.10%) 0.000665514 - 1.497405275
125 RY*(4)C4 s(0.02%)p99.99(60.18%)d99.99(39.81%) 0.000592798 - 0.940002537
126 RY*(5)C4 s(0.11%)p99.99(43.39%)d99.99(56.50%) 0.000475389 - 0.768471613
127 RY*(6)C4 s(1.79%)p12.92(23.13%)d41.93(75.08%) 0.000228433 - 2.412816827
128 RY*(7)C4 s(1.42%)p22.15(31.57%)d47.03(67.01%) 0.000160907 - 2.363948025
129 RY*(8)C4 s(12.77%)p1.93(24.69%)d4.90(62.54%) 0.000131760 - 2.709054657
130 RY*(9)C4 s(49.24%)p0.50(24.83%)d0.53(25.94%) 0.000035319 - 1.507997614
131 RY*(10)C4 s(3.15%)p19.30(60.89%)d11.40(35.96%) 0.000037350 - 1.768737416
132 RY*(11)C4 s(1.36%)p46.14(62.62%)d26.54(36.02%) 0.000031805 - 1.537754348
133 RY*(12)C4 s(3.38%)p14.50(49.06%)d14.06(47.56%) 0.000041304 - 3.317583579
134 RY*(13)C4 s(0.16%)p99.99(34.80%)d99.99(65.04%) 0.000031190 - 2.024277801
135 RY*(14)C4 s(5.21%)p1.20(6.26%)d17.01(88.53%) 0.000002569 - 3.565523219
136 RY*(15)C4 s(94.79%)p0.02(1.46%)d0.04(3.75%) 0.000001211 - 20.873590771
137 RY*(16)C4 s(2.99%)p5.42(16.22%)d27.01(80.79%) 0.000006145 - 3.176476082
138 RY*(17)C4 s(31.38%)p2.02(63.47%)d0.16(5.14%) 0.000004998 - 1.443632258
139 RY*(18)C4 s(2.56%)p5.48(14.06%)d32.51(83.38%) 0.000006429 - 3.335372755
140 RY*(19)C4 s(5.43%)p13.94(75.66%)d3.48(18.91%) 0.000001576 - 2.807299228
141 RY*(20)C4 s(1.55%)p6.21(9.61%)d57.42(88.84%) 0.000002086 - 2.431975096
142 RY*(21)C4 s(0.58%)p99.99(91.46%)d13.81(7.96%) 0.000001165 - 2.873085609
143 RY*(22)C4 s(0.92%)p6.18(5.70%)d99.99(93.38%) 0.000008994 - 3.836555747
144 RY*(1)C5 s(11.84%)p7.40(87.61%)d0.05(0.55%) 0.015458461 - 1.388754067
145 RY*(2)C5 s(5.12%)p13.28(68.01%)d5.25(26.87%) 0.005150321 - 1.904066635
146 RY*(3)C5 s(0.21%)p23.93(5.09%)d99.99(94.69%) 0.004084776 - 1.953112077
147 RY*(4)C5 s(3.01%)p10.94(32.96%)d21.25(64.02%) 0.002354204 - 2.499052697
148 RY*(5)C5 s(65.37%)p0.32(21.09%)d0.21(13.54%) 0.001545027 - 1.504268033
149 RY*(6)C5 s(0.29%)p88.41(25.24%)d99.99(74.47%) 0.000718026 - 1.811327414
150 RY*(7)C5 s(5.51%)p3.41(18.78%)d13.75(75.71%) 0.000531632 - 2.405855778
151 RY*(8)C5 s(1.31%)p50.71(66.57%)d24.46(32.12%) 0.000369900 - 1.723960528
152 RY*(9)C5 s(2.64%)p15.62(41.24%)d21.25(56.12%) 0.000263311 - 2.728261729
153 RY*(10)C5 s(2.59%)p5.35(13.84%)d32.29(83.58%) 0.000146188 - 3.031369946
154 RY*(11)C5 s(2.58%)p15.80(40.71%)d22.01(56.72%) 0.000090577 - 2.344401043
155 RY*(12)C5 s(14.84%)p4.29(63.65%)d1.45(21.51%) 0.000065052 - 2.411130669
156 RY*(13)C5 s(3.38%)p21.72(73.37%)d6.89(23.26%) 0.000035665 - 1.802242816
157 RY*(14)C5 s(24.17%)p1.58(38.14%)d1.56(37.69%) 0.000033320 - 2.954144384
158 RY*(15)C5 s(19.74%)p3.07(60.59%)d1.00(19.67%) 0.000034728 - 6.509326583
159 RY*(16)C5 s(68.30%)p0.37(25.10%)d0.10(6.59%) 0.000005195 - 1.910704952
160 RY*(17)C5 s(4.67%)p15.15(70.83%)d5.24(24.50%) 0.000005638 - 2.759948991
161 RY*(18)C5 s(0.88%)p11.36(10.02%)d99.99(89.10%) 0.000003949 - 2.895707002
162 RY*(19)C5 s(5.29%)p15.81(83.58%)d2.11(11.13%) 0.000009238 - 3.465014393
163 RY*(20)C5 s(0.32%)p17.15(5.48%)d99.99(94.21%) 0.000004844 - 3.016664216
164 RY*(21)C5 s(0.96%)p18.29(17.61%)d84.58(81.43%) 0.000005554 - 3.835682326
165 RY*(22)C5 s(57.14%)p0.54(31.11%)d0.21(11.74%) 0.000009807 - 13.482297352
166 RY*(1)N6 s(0.00%)p1.00(98.80%)d0.01(1.20%) 0.008075192 - 1.085011304
167 RY*(2)N6 s(4.28%)p21.43(91.70%)d0.94(4.02%) 0.003692566 - 1.169429349
168 RY*(3)N6 s(0.00%)p1.00(95.36%)d0.05(4.64%) 0.003583432 - 1.218024254
169 RY*(4)N6 s(84.91%)p0.04(3.30%)d0.14(11.79%) 0.001834647 - 1.178923779
170 RY*(5)N6 s(43.11%)p0.60(25.94%)d0.72(30.95%) 0.000867771 - 1.742984187
171 RY*(6)N6 s(0.00%)p1.00(19.38%)d4.16(80.62%) 0.000850527 - 2.233287205
172 RY*(7)N6 s(0.00%)p1.00(21.89%)d3.57(78.11%) 0.000641000 - 1.882476418
173 RY*(8)N6 s(27.59%)p1.22(33.57%)d1.41(38.84%) 0.000395636 - 2.033099195
174 RY*(9)N6 s(0.00%)p1.00(76.31%)d0.31(23.69%) 0.000345434 - 2.046450583
175 RY*(10)N6 s(17.82%)p1.23(21.89%)d3.38(60.29%) 0.000227785 - 1.942814223
176 RY*(11)N6 s(0.00%)p1.00(53.22%)d0.88(46.78%) 0.000195663 - 1.785841875
177 RY*(12)N6 s(17.71%)p1.39(24.69%)d3.25(57.59%) 0.000126820 - 3.143750152
178 RY*(13)N6 s(0.00%)p1.00(19.03%)d4.25(80.97%) 0.000127941 - 4.745224913
179 RY*(14)N6 s(0.34%)p34.62(11.63%)d99.99(88.03%) 0.000085389 - 3.711522942
180 RY*(15)N6 s(0.92%)p34.62(31.94%)d72.76(67.14%) 0.000056001 - 4.162566605
181 RY*(16)N6 s(0.00%)p1.00(96.82%)d0.03(3.18%) 0.000028326 - 4.784827358
182 RY*(17)N6 s(0.00%)p1.00(20.21%)d3.95(79.79%) 0.000028837 - 4.515408379
183 RY*(18)N6 s(1.31%)p39.10(51.08%)d36.44(47.61%) 0.000030681 - 5.025901744
184 RY*(19)N6 s(99.58%)p0.00(0.07%)d0.00(0.35%) 0.000000644 - 36.498437308
185 RY*(20)N6 s(1.96%)p2.00(3.94%)d47.90(94.10%) 0.000007362 - 3.280798698
186 RY*(21)N6 s(0.64%)p0.52(0.33%)d99.99(99.02%) 0.000001995 - 5.397874095
187 RY*(22)N6 s(0.00%)p1.00(99.28%)d0.01(0.72%) 0.000001715 - 4.393792714
188 RY*(1)C7 s(0.00%)p1.00(94.63%)d0.06(5.37%) 0.006894116 - 1.474862940
189 RY*(2)C7 s(1.53%)p59.57(91.03%)d4.87(7.44%) 0.006689730 - 1.571527695
190 RY*(3)C7 s(0.00%)p1.00(89.07%)d0.12(10.93%) 0.002902165 - 1.336794811
191 RY*(4)C7 s(0.02%)p99.99(24.89%)d99.99(75.09%) 0.001039526 - 3.657812505
192 RY*(5)C7 s(60.57%)p0.05(3.33%)d0.60(36.10%) 0.000864799 - 1.694000197
193 RY*(6)C7 s(19.11%)p0.30(5.67%)d3.93(75.22%) 0.000753975 - 2.354232738
194 RY*(7)C7 s(2.09%)p4.51(9.39%)d42.45(88.52%) 0.000590111 - 2.868381423
195 RY*(8)C7 s(0.03%)p99.99(11.94%)d99.99(88.03%) 0.000520017 - 2.479887601
196 RY*(9)C7 s(10.92%)p0.92(10.05%)d7.24(79.02%) 0.000178897 - 3.374217283
197 RY*(10)C7 s(0.00%)p1.00(43.48%)d1.30(56.52%) 0.000149864 - 2.398333123
198 RY*(11)C7 s(0.00%)p1.00(51.32%)d0.95(48.68%) 0.000098896 - 2.472060371
199 RY*(12)C7 s(8.14%)p3.72(30.28%)d7.57(61.58%) 0.000078116 - 3.691422432
200 RY*(13)C7 s(9.60%)p6.31(60.60%)d3.10(29.80%) 0.000058361 - 3.616261589
201 RY*(14)C7 s(0.00%)p1.00(58.47%)d0.71(41.53%) 0.000035690 - 1.774144973
202 RY*(15)C7 s(0.00%)p1.00(81.85%)d0.22(18.15%) 0.000026266 - 1.450461583
203 RY*(16)C7 s(22.75%)p1.97(44.80%)d1.43(32.45%) 0.000022378 - 2.958919373
204 RY*(17)C7 s(10.44%)p0.36(3.75%)d8.22(85.81%) 0.000022572 - 2.501129444
205 RY*(18)C7 s(0.00%)p1.00(63.06%)d0.59(36.94%) 0.000025940 - 3.082185703
206 RY*(19)C7 s(59.28%)p0.45(26.69%)d0.24(14.03%) 0.000005199 - 1.257359869
207 RY*(20)C7 s(2.34%)p5.32(12.48%)d36.34(85.18%) 0.000004135 - 3.529928197
208 RY*(21)C7 s(0.00%)p1.00(81.11%)d0.23(18.89%) 0.000003938 - 3.124727112
209 RY*(22)C7 s(93.38%)p0.02(2.32%)d0.05(4.30%) 0.000003684 - 19.147561275
210 RY*(1)C8 s(0.28%)p99.99(89.33%)d37.61(10.40%) 0.005974932 - 1.488348031
211 RY*(2)C8 s(0.10%)p99.99(98.48%)d14.56(1.42%) 0.002462787 - 1.523689622
212 RY*(3)C8 s(3.23%)p26.35(85.15%)d3.60(11.62%) 0.001496613 - 0.805234057
213 RY*(4)C8 s(44.78%)p0.26(11.53%)d0.98(43.69%) 0.000739417 - 2.196489867
214 RY*(5)C8 s(1.07%)p20.35(21.87%)d71.70(77.06%) 0.000561795 - 2.292849514
215 RY*(6)C8 s(7.54%)p6.56(49.53%)d5.69(42.93%) 0.000410017 - 2.232454674
216 RY*(7)C8 s(30.17%)p0.53(16.06%)d1.78(53.76%) 0.000257888 - 1.950261479
217 RY*(8)C8 s(1.78%)p9.06(16.10%)d46.19(82.12%) 0.000139718 - 2.199423204
218 RY*(9)C8 s(14.18%)p2.99(42.36%)d3.07(43.46%) 0.000108031 - 1.530211196
219 RY*(10)C8 s(2.44%)p30.56(74.67%)d9.37(22.89%) 0.000065800 - 2.125795156
220 RY*(11)C8 s(33.73%)p1.35(45.43%)d0.62(20.84%) 0.000069342 - 1.763139124
221 RY*(12)C8 s(24.86%)p2.17(53.83%)d0.86(21.31%) 0.000031449 - 2.294843067
222 RY*(13)C8 s(9.49%)p3.86(36.59%)d5.68(53.93%) 0.000021255 - 3.131427586
223 RY*(14)C8 s(2.11%)p11.52(24.28%)d34.93(73.61%) 0.000031031 - 3.630253573
224 RY*(15)C8 s(5.77%)p1.88(10.82%)d14.47(83.42%) 0.000013609 - 3.425840633
225 RY*(16)C8 s(3.93%)p1.38(5.40%)d23.10(90.67%) 0.000005796 - 2.398997196
226 RY*(17)C8 s(2.04%)p44.69(91.35%)d3.23(6.60%) 0.000002806 - 3.158457962
227 RY*(18)C8 s(3.76%)p21.45(80.74%)d4.12(15.49%) 0.000010522 - 3.153120543
228 RY*(19)C8 s(0.84%)p2.58(2.17%)d99.99(97.00%) 0.000001175 - 3.546845257
229 RY*(20)C8 s(0.21%)p27.58(5.79%)d99.99(94.00%) 0.000001785 - 3.964042244
230 RY*(21)C8 s(23.63%)p1.28(30.18%)d1.95(46.19%) 0.000008868 - 1.568795091
231 RY*(22)C8 s(84.28%)p0.10(8.75%)d0.08(6.96%) 0.000002270 - 18.989902789
232 RY*(1)C9 s(0.63%)p99.99(91.49%)d12.50(7.88%) 0.006769837 - 1.427077052
233 RY*(2)C9 s(0.04%)p99.99(99.71%)d6.06(0.25%) 0.002546023 - 1.451459130
234 RY*(3)C9 s(0.06%)p99.99(89.69%)d99.99(10.25%) 0.001075255 - 0.585504891
235 RY*(4)C9 s(31.04%)p0.95(29.42%)d1.27(39.54%) 0.000623675 - 1.952334012
236 RY*(5)C9 s(8.24%)p1.84(15.19%)d9.29(76.57%) 0.000543910 - 2.504941287
237 RY*(6)C9 s(14.75%)p0.87(12.86%)d4.91(72.39%) 0.000503673 - 2.690528418
238 RY*(7)C9 s(38.31%)p0.34(12.88%)d1.27(48.80%) 0.000155670 - 2.523513133
239 RY*(8)C9 s(11.23%)p1.49(16.73%)d6.41(72.03%) 0.000095238 - 2.110001050
240 RY*(9)C9 s(39.44%)p0.61(23.89%)d0.93(36.67%) 0.000067101 - 1.657567944
241 RY*(10)C9 s(7.05%)p6.79(47.89%)d6.39(45.06%) 0.000050347 - 1.888586424
242 RY*(11)C9 s(0.29%)p99.99(85.98%)d46.59(13.72%) 0.000023820 - 2.667658882
243 RY*(12)C9 s(1.58%)p2.59(4.11%)d59.51(94.31%) 0.000015118 - 2.918171525
244 RY*(13)C9 s(8.55%)p6.93(59.31%)d3.76(32.14%) 0.000015169 - 1.554887877
245 RY*(14)C9 s(0.01%)p64.28(0.91%)d99.99(99.08%) 0.000001536 - 2.898392825
246 RY*(15)C9 s(98.85%)p0.01(0.59%)d0.01(0.57%) 0.000001778 - 20.816733217
247 RY*(16)C9 s(0.16%)p99.99(17.90%)d99.99(81.94%) 0.000002765 - 2.346048975
248 RY*(17)C9 s(7.24%)p12.13(87.81%)d0.69(4.96%) 0.000003065 - 3.264242575
249 RY*(18)C9 s(0.00%)p1.00(99.38%)d0.01(0.61%) 0.000002222 - 3.209651835
250 RY*(19)C9 s(30.16%)p0.31(9.44%)d2.00(60.40%) 0.000002418 - 2.875066544
251 RY*(20)C9 s(0.26%)p25.60(6.78%)d99.99(92.96%) 0.000002413 - 3.719097269
252 RY*(21)C9 s(2.18%)p29.20(63.59%)d15.72(34.23%) 0.000005502 - 1.848107727
253 RY*(22)C9 s(0.10%)p99.99(24.84%)d99.99(75.06%) 0.000002315 - 1.550936036
254 RY*(1)C10 s(1.36%)p67.28(91.51%)d5.24(7.13%) 0.006719040 - 1.445933605
255 RY*(2)C10 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.002597759 - 1.475534253
256 RY*(3)C10 s(0.00%)p1.00(90.79%)d0.10(9.21%) 0.001174236 - 0.559544541
257 RY*(4)C10 s(0.00%)p1.00(53.90%)d0.86(46.10%) 0.000718759 - 1.771904790
258 RY*(5)C10 s(52.39%)p0.10(5.16%)d0.81(42.45%) 0.000563839 - 2.146365435
259 RY*(6)C10 s(0.03%)p14.08(0.46%)d99.99(99.51%) 0.000451330 - 3.033611057
260 RY*(7)C10 s(45.34%)p0.23(10.56%)d0.97(44.09%) 0.000153387 - 1.995392342
261 RY*(8)C10 s(27.99%)p0.17(4.69%)d2.40(67.32%) 0.000087527 - 1.884996482
262 RY*(9)C10 s(0.00%)p1.00(95.04%)d0.05(4.96%) 0.000028401 - 2.869780747
263 RY*(10)C10 s(21.78%)p0.96(20.80%)d2.64(57.41%) 0.000034992 - 2.757319927
264 RY*(11)C10 s(6.74%)p10.28(69.33%)d3.55(23.93%) 0.000005717 - 1.047961827
265 RY*(12)C10 s(10.46%)p7.67(80.23%)d0.89(9.31%) 0.000007256 - 3.745227075
266 RY*(13)C10 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000004298 - 0.505032770
267 RY*(14)C10 s(0.00%)p1.00(18.90%)d4.29(81.10%) 0.000011858 - 2.236681336
268 RY*(15)C10 s(0.00%)p1.00(7.95%)d11.58(92.05%) 0.000002010 - 1.683459897
269 RY*(16)C10 s(0.00%)p1.00(0.96%)d99.99(99.04%) 0.000000904 - 3.120197883
270 RY*(17)C10 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000223 - 3.209180576
271 RY*(18)C10 s(0.00%)p1.00(32.43%)d2.08(67.57%) 0.000008392 - 3.233845306
272 RY*(19)C10 s(0.02%)p1.21(0.03%)d99.99(99.95%) 0.000000631 - 2.022492341
273 RY*(20)C10 s(13.76%)p0.41(5.60%)d5.86(80.64%) 0.000001112 - 3.441489878
274 RY*(21)C10 s(96.66%)p0.00(0.40%)d0.03(2.93%) 0.000002523 - 21.343433777
275 RY*(22)C10 s(23.65%)p0.49(11.65%)d2.74(64.70%) 0.000008863 - 2.895603021
276 RY*(1)C11 s(0.63%)p99.99(91.49%)d12.51(7.88%) 0.006770382 - 1.427049597
277 RY*(2)C11 s(0.04%)p99.99(99.71%)d6.28(0.25%) 0.002546543 - 1.451582231
278 RY*(3)C11 s(0.07%)p99.99(89.65%)d99.99(10.28%) 0.001060023 - 0.564109164
279 RY*(4)C11 s(31.29%)p0.93(28.97%)d1.27(39.74%) 0.000624026 - 1.957294135
280 RY*(5)C11 s(6.98%)p2.19(15.27%)d11.13(77.75%) 0.000546300 - 2.522472313
281 RY*(6)C11 s(15.74%)p0.85(13.35%)d4.50(70.90%) 0.000504074 - 2.693142672
282 RY*(7)C11 s(38.31%)p0.34(12.88%)d1.27(48.80%) 0.000155670 - 2.523519214
283 RY*(8)C11 s(11.19%)p1.50(16.76%)d6.44(72.05%) 0.000095273 - 2.108397358
284 RY*(9)C11 s(39.47%)p0.60(23.85%)d0.93(36.68%) 0.000067127 - 1.657022986
285 RY*(10)C11 s(7.07%)p6.76(47.83%)d6.38(45.10%) 0.000050357 - 1.888824216
286 RY*(11)C11 s(0.29%)p99.99(85.97%)d46.83(13.74%) 0.000023813 - 2.667482382
287 RY*(12)C11 s(1.57%)p2.63(4.13%)d59.98(94.29%) 0.000015104 - 2.916558014
288 RY*(13)C11 s(8.55%)p6.94(59.29%)d3.76(32.17%) 0.000015155 - 1.556831909
289 RY*(14)C11 s(0.02%)p45.22(0.90%)d99.99(99.08%) 0.000001573 - 2.904829112
290 RY*(15)C11 s(98.85%)p0.01(0.59%)d0.01(0.57%) 0.000001779 - 20.817334377
291 RY*(16)C11 s(0.16%)p99.99(17.93%)d99.99(81.92%) 0.000002723 - 2.363073532
292 RY*(17)C11 s(7.25%)p12.11(87.80%)d0.68(4.95%) 0.000003068 - 3.263471417
293 RY*(18)C11 s(0.00%)p1.00(99.39%)d0.01(0.61%) 0.000002230 - 3.210912153
294 RY*(19)C11 s(30.16%)p0.31(9.37%)d2.00(60.47%) 0.000002427 - 2.877055287
295 RY*(20)C11 s(0.27%)p25.62(6.93%)d99.99(92.80%) 0.000002422 - 3.713335285
296 RY*(21)C11 s(2.17%)p29.23(63.46%)d15.83(34.37%) 0.000005510 - 1.853877135
297 RY*(22)C11 s(0.10%)p99.99(24.89%)d99.99(75.02%) 0.000002315 - 1.522596951
298 RY*(1)C12 s(0.28%)p99.99(89.33%)d37.50(10.40%) 0.005974753 - 1.488273716
299 RY*(2)C12 s(0.09%)p99.99(98.54%)d15.53(1.37%) 0.002460944 - 1.529829698
300 RY*(3)C12 s(4.00%)p21.67(86.70%)d2.32(9.30%) 0.001401376 - 0.754281465
301 RY*(4)C12 s(43.58%)p0.30(12.88%)d1.00(43.54%) 0.000738256 - 2.183492388
302 RY*(5)C12 s(1.06%)p17.14(18.20%)d76.01(80.74%) 0.000572904 - 2.387571673
303 RY*(6)C12 s(7.54%)p6.56(49.52%)d5.69(42.94%) 0.000410807 - 2.241673540
304 RY*(7)C12 s(30.42%)p0.55(16.73%)d1.74(52.85%) 0.000260523 - 1.923872745
305 RY*(8)C12 s(1.80%)p8.89(16.03%)d45.60(82.17%) 0.000139696 - 2.197499913
306 RY*(9)C12 s(14.48%)p2.88(41.67%)d3.03(43.85%) 0.000107860 - 1.535055584
307 RY*(10)C12 s(3.02%)p24.69(74.49%)d7.46(22.49%) 0.000066466 - 2.188256732
308 RY*(11)C12 s(33.04%)p1.41(46.45%)d0.62(20.51%) 0.000069057 - 1.689036720
309 RY*(12)C12 s(24.56%)p2.20(54.10%)d0.87(21.34%) 0.000031281 - 2.463361463
310 RY*(13)C12 s(9.27%)p3.97(36.84%)d5.81(53.88%) 0.000021331 - 2.953897730
311 RY*(14)C12 s(2.29%)p10.43(23.90%)d32.22(73.81%) 0.000031074 - 3.625823536
312 RY*(15)C12 s(5.85%)p1.83(10.68%)d14.28(83.47%) 0.000013601 - 3.421023234
313 RY*(16)C12 s(3.87%)p1.42(5.48%)d23.45(90.65%) 0.000005817 - 2.399488084
314 RY*(17)C12 s(1.78%)p51.51(91.62%)d3.71(6.61%) 0.000002795 - 3.165027710
315 RY*(18)C12 s(0.84%)p2.58(2.18%)d99.99(96.98%) 0.000001102 - 3.537450131
316 RY*(19)C12 s(3.84%)p20.90(80.32%)d4.12(15.84%) 0.000010613 - 3.155070931
317 RY*(20)C12 s(0.21%)p29.96(6.32%)d99.99(93.47%) 0.000001763 - 3.962251696
318 RY*(21)C12 s(24.10%)p1.23(29.66%)d1.92(46.24%) 0.000008935 - 1.569112015
319 RY*(22)C12 s(84.30%)p0.10(8.74%)d0.08(6.95%) 0.000002276 - 18.999741465
320 RY*(1)H13 s(98.83%)p0.01(1.17%) 0.000549348 - 1.766790973
321 RY*(2)H13 s(41.01%)p1.44(58.99%) 0.000175398 - 2.153512356
322 RY*(3)H13 s(55.54%)p0.80(44.46%) 0.000145434 - 2.005257474
323 RY*(4)H13 s(4.39%)p21.80(95.61%) 0.000058292 - 3.060878533
324 RY*(5)H13 s(0.28%)p99.99(99.72%) 0.000034378 - 2.899503439
325 RY*(1)H14 s(97.86%)p0.02(2.14%) 0.000436141 - 1.270849328
326 RY*(2)H14 s(1.50%)p65.74(98.50%) 0.000166575 - 2.177448043
327 RY*(3)H14 s(88.98%)p0.12(11.02%) 0.000142776 - 2.451698329
328 RY*(4)H14 s(9.08%)p10.01(90.92%) 0.000028948 - 2.898003088
329 RY*(5)H14 s(2.63%)p37.05(97.37%) 0.000035235 - 2.853136477
330 RY*(1)H15 s(96.84%)p0.03(3.16%) 0.000390259 - 1.304726806
331 RY*(2)H15 s(0.00%)p1.00(100.00%) 0.000170919 - 2.177212127
332 RY*(3)H15 s(90.14%)p0.11(9.86%) 0.000139139 - 2.457223526
333 RY*(4)H15 s(0.00%)p1.00(100.00%) 0.000038937 - 2.805804457
334 RY*(5)H15 s(13.07%)p6.65(86.93%) 0.000019773 - 2.877266343
335 RY*(1)H16 s(97.86%)p0.02(2.14%) 0.000436141 - 1.270849328
336 RY*(2)H16 s(1.50%)p65.74(98.50%) 0.000166575 - 2.177448043
337 RY*(3)H16 s(88.98%)p0.12(11.02%) 0.000142776 - 2.451698330
338 RY*(4)H16 s(9.08%)p10.01(90.92%) 0.000028948 - 2.898003087
339 RY*(5)H16 s(2.63%)p37.05(97.37%) 0.000035235 - 2.853136477
340 RY*(1)H17 s(98.83%)p0.01(1.17%) 0.000549348 - 1.766790975
341 RY*(2)H17 s(41.01%)p1.44(58.99%) 0.000175398 - 2.153512361
342 RY*(3)H17 s(55.54%)p0.80(44.46%) 0.000145434 - 2.005257475
343 RY*(4)H17 s(4.39%)p21.80(95.61%) 0.000058292 - 3.060878526
344 RY*(5)H17 s(0.28%)p99.99(99.72%) 0.000034378 - 2.899503438
345 RY*(1)O18 s(0.33%)p99.99(94.64%)d15.28(5.03%) 0.003176554 - 1.101074293
346 RY*(2)O18 s(0.33%)p99.99(96.74%)d8.73(2.92%) 0.000951566 - 0.698498649
347 RY*(3)O18 s(57.18%)p0.69(39.23%)d0.06(3.60%) 0.000729656 - 1.610466875
348 RY*(4)O18 s(22.64%)p2.90(65.62%)d0.52(11.74%) 0.000229623 - 1.679893035
349 RY*(5)O18 s(8.23%)p6.60(54.32%)d4.55(37.46%) 0.000103487 - 1.983842670
350 RY*(6)O18 s(21.70%)p0.76(16.45%)d2.85(61.84%) 0.000068157 - 2.053189978
351 RY*(7)O18 s(48.70%)p0.73(35.39%)d0.33(15.91%) 0.000041152 - 1.330974238
352 RY*(8)O18 s(24.10%)p2.00(48.08%)d1.15(27.82%) 0.000037546 - 2.704591419
353 RY*(9)O18 s(0.10%)p56.69(5.64%)d99.99(94.26%) 0.000040313 - 1.977521682
354 RY*(10)O18 s(5.29%)p11.24(59.41%)d6.68(35.30%) 0.000035742 - 3.569688179
355 RY*(11)O18 s(1.00%)p67.46(67.65%)d31.26(31.35%) 0.000015215 - 3.228438374
356 RY*(12)O18 s(1.24%)p74.76(92.39%)d5.16(6.37%) 0.000003559 - 5.464648419
357 RY*(13)O18 s(0.90%)p67.87(61.41%)d41.65(37.69%) 0.000002683 - 3.963330289
358 RY*(14)O18 s(0.59%)p8.33(4.88%)d99.99(94.54%) 0.000000651 - 6.794602175
359 RY*(15)O18 s(0.66%)p99.99(81.06%)d27.84(18.29%) 0.000001381 - 4.798836963
360 RY*(16)O18 s(4.62%)p15.33(70.86%)d5.30(24.51%) 0.000010376 - 2.012257222
361 RY*(17)O18 s(99.65%)p0.00(0.20%)d0.00(0.15%) 0.000000047 - 50.931501206
362 RY*(18)O18 s(0.18%)p4.16(0.77%)d99.99(99.05%) 0.000000185 - 7.360399408
363 RY*(19)O18 s(1.40%)p1.38(1.93%)d69.23(96.68%) 0.000001544 - 2.089768037
364 RY*(20)O18 s(0.82%)p2.58(2.10%)d99.99(97.08%) 0.000000529 - 7.337006505
365 RY*(21)O18 s(0.22%)p3.46(0.75%)d99.99(99.04%) 0.000000277 - 7.307364058
366 RY*(22)O18 s(0.17%)p12.12(2.06%)d99.99(97.77%) 0.000000300 - 7.314689248
367 RY*(1)H19 s(99.36%)p0.01(0.64%) 0.000527399 - 1.490841902
368 RY*(2)H19 s(82.54%)p0.21(17.46%) 0.000205478 - 2.042422700
369 RY*(3)H19 s(0.00%)p1.00(100.00%) 0.000201872 - 2.183088081
370 RY*(4)H19 s(3.06%)p31.66(96.94%) 0.000065311 - 2.692643456
371 RY*(5)H19 s(15.09%)p5.63(84.91%) 0.000034838 - 2.890496023
372 RY*(1)O20 s(0.33%)p99.99(94.64%)d15.28(5.03%) 0.003176554 - 1.101074293
373 RY*(2)O20 s(0.33%)p99.99(96.74%)d8.73(2.92%) 0.000951566 - 0.698498649
374 RY*(3)O20 s(57.18%)p0.69(39.23%)d0.06(3.60%) 0.000729656 - 1.610466875
375 RY*(4)O20 s(22.64%)p2.90(65.62%)d0.52(11.74%) 0.000229623 - 1.679893035
376 RY*(5)O20 s(8.23%)p6.60(54.32%)d4.55(37.46%) 0.000103487 - 1.983842666
377 RY*(6)O20 s(21.70%)p0.76(16.45%)d2.85(61.84%) 0.000068157 - 2.053189976
378 RY*(7)O20 s(48.70%)p0.73(35.39%)d0.33(15.91%) 0.000041152 - 1.330974249
379 RY*(8)O20 s(24.10%)p2.00(48.08%)d1.15(27.82%) 0.000037546 - 2.704591458
380 RY*(9)O20 s(0.10%)p56.69(5.64%)d99.99(94.26%) 0.000040313 - 1.977521678
381 RY*(10)O20 s(5.29%)p11.24(59.41%)d6.68(35.30%) 0.000035742 - 3.569688137
382 RY*(11)O20 s(1.00%)p67.46(67.65%)d31.26(31.35%) 0.000015215 - 3.228438359
383 RY*(12)O20 s(1.24%)p74.76(92.39%)d5.16(6.37%) 0.000003559 - 5.464648419
384 RY*(13)O20 s(0.90%)p67.87(61.41%)d41.65(37.69%) 0.000002683 - 3.963330288
385 RY*(14)O20 s(0.59%)p8.33(4.88%)d99.99(94.54%) 0.000000651 - 6.794602168
386 RY*(15)O20 s(0.66%)p99.99(81.06%)d27.84(18.29%) 0.000001381 - 4.798836977
387 RY*(16)O20 s(4.62%)p15.33(70.86%)d5.30(24.51%) 0.000010376 - 2.012257225
388 RY*(17)O20 s(99.65%)p0.00(0.20%)d0.00(0.15%) 0.000000047 - 50.931501209
389 RY*(18)O20 s(0.18%)p4.16(0.77%)d99.99(99.05%) 0.000000185 - 7.360399407
390 RY*(19)O20 s(1.40%)p1.38(1.93%)d69.23(96.68%) 0.000001544 - 2.089768037
391 RY*(20)O20 s(0.82%)p2.58(2.10%)d99.99(97.08%) 0.000000529 - 7.337006509
392 RY*(21)O20 s(0.22%)p3.46(0.75%)d99.99(99.04%) 0.000000277 - 7.307364058
393 RY*(22)O20 s(0.17%)p12.12(2.06%)d99.99(97.77%) 0.000000300 - 7.314689248

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.977007421 - -0.897208991
2 BD(1)C1-N6 3, 4 1.984188961 - -1.047470610
3 BD(1)C1-O20 5, 6 1.995413154 - -1.415389930
4 BD(2)C1-O20 7, 8 1.980547997 - -0.545919586
5 BD(1)C2-H3 9, 10 1.985997476 - -0.769912174
6 BD(1)C2-C4 11, 12 1.984148426 - -1.030659901
7 BD(2)C2-C4 13, 14 1.898452478 - -0.415172429
8 BD(1)C4-C5 15, 16 1.977007421 - -0.897208991
9 BD(1)C4-H19 17, 18 1.985997476 - -0.769912174
10 BD(1)C5-N6 19, 20 1.984188962 - -1.047470611
11 BD(1)C5-O18 21, 22 1.995413154 - -1.415389930
12 BD(2)C5-O18 23, 24 1.980547997 - -0.545919586
13 BD(1)N6-C7 25, 26 1.985306101 - -1.039886196
14 BD(1)C7-C8 27, 28 1.974059058 - -0.931845941
15 BD(2)C7-C8 29, 30 1.665591348 - -0.320220426
16 BD(1)C7-C12 31, 32 1.973889511 - -0.931785243
17 BD(1)C8-C9 33, 34 1.978285975 - -0.924618736
18 BD(1)C8-H17 35, 36 1.980648178 - -0.702701538
19 BD(1)C9-C10 37, 38 1.980528840 - -0.923514899
20 BD(2)C9-C10 39, 40 1.660406676 - -0.307650641
21 BD(1)C9-H16 41, 42 1.982269052 - -0.700239258
22 BD(1)C10-C11 43, 44 1.980527934 - -0.923515066
23 BD(1)C10-H15 45, 46 1.982596171 - -0.700641073
24 BD(1)C11-C12 47, 48 1.978285670 - -0.924616112
25 BD(2)C11-C12 49, 50 1.658038777 - -0.308474074
26 BD(1)C11-H14 51, 52 1.982266859 - -0.700238121
27 BD(1)C12-H13 53, 54 1.980647728 - -0.702700625
28 CR(1)C1 55 1.999412884 - -11.264599243
29 CR(1)C2 56 1.999100395 - -11.143058931
30 CR(1)C4 57 1.999100395 - -11.143058931
31 CR(1)C5 58 1.999412884 - -11.264599243
32 CR(1)N6 59 1.999202415 - -15.444579762
33 CR(1)C7 60 1.999018101 - -11.137857797
34 CR(1)C8 61 1.999125202 - -11.084296062
35 CR(1)C9 62 1.999233243 - -11.085557830
36 CR(1)C10 63 1.999224103 - -11.084202056
37 CR(1)C11 64 1.999233258 - -11.085557749
38 CR(1)C12 65 1.999125110 - -11.084296888
39 CR(1)O18 66 1.999753546 - -20.293654052
40 CR(1)O20 67 1.999753547 - -20.293654063
41 LP(1)N6 68 1.723069157 - -0.401474224
42 LP(1)O18 69 1.980296688 - -0.967760919
43 LP(2)O18 70 1.891090236 - -0.459825523
44 LP(1)O20 71 1.980296690 - -0.967760919
45 LP(2)O20 72 1.891090236 - -0.459825523
46 RY*(1)C1 73 0.015458461 - 1.388754067
47 RY*(2)C1 74 0.005150321 - 1.904066636
48 RY*(3)C1 75 0.004084776 - 1.953112077
49 RY*(4)C1 76 0.002354204 - 2.499052696
50 RY*(5)C1 77 0.001545027 - 1.504268034
51 RY*(6)C1 78 0.000718026 - 1.811327415
52 RY*(7)C1 79 0.000531632 - 2.405855780
53 RY*(8)C1 80 0.000369900 - 1.723960527
54 RY*(9)C1 81 0.000263311 - 2.728261743
55 RY*(10)C1 82 0.000146188 - 3.031369974
56 RY*(11)C1 83 0.000090577 - 2.344401003
57 RY*(12)C1 84 0.000065052 - 2.411130622
58 RY*(13)C1 85 0.000035665 - 1.802243257
59 RY*(14)C1 86 0.000033320 - 2.954145597
60 RY*(15)C1 87 0.000034728 - 6.509328147
61 RY*(16)C1 88 0.000005195 - 1.910704907
62 RY*(17)C1 89 0.000005638 - 2.759949217
63 RY*(18)C1 90 0.000003949 - 2.895707075
64 RY*(19)C1 91 0.000009238 - 3.465014473
65 RY*(20)C1 92 0.000004844 - 3.016664216
66 RY*(21)C1 93 0.000005554 - 3.835682332
67 RY*(22)C1 94 0.000009807 - 13.482293838
68 RY*(1)C2 95 0.003621818 - 1.809119573
69 RY*(2)C2 96 0.002810946 - 1.181717858
70 RY*(3)C2 97 0.000665514 - 1.497405269
71 RY*(4)C2 98 0.000592798 - 0.940002537
72 RY*(5)C2 99 0.000475389 - 0.768471613
73 RY*(6)C2 100 0.000228433 - 2.412816824
74 RY*(7)C2 101 0.000160907 - 2.363948014
75 RY*(8)C2 102 0.000131760 - 2.709054644
76 RY*(9)C2 103 0.000035319 - 1.507996952
77 RY*(10)C2 104 0.000037350 - 1.768737204
78 RY*(11)C2 105 0.000031805 - 1.537754370
79 RY*(12)C2 106 0.000041304 - 3.317583841
80 RY*(13)C2 107 0.000031190 - 2.024277641
81 RY*(14)C2 108 0.000002569 - 3.565523505
82 RY*(15)C2 109 0.000001211 - 20.873592197
83 RY*(16)C2 110 0.000006145 - 3.176476263
84 RY*(17)C2 111 0.000004998 - 1.443631025
85 RY*(18)C2 112 0.000006429 - 3.335372789
86 RY*(19)C2 113 0.000001576 - 2.807299357
87 RY*(20)C2 114 0.000002086 - 2.431975046
88 RY*(21)C2 115 0.000001165 - 2.873085641
89 RY*(22)C2 116 0.000008994 - 3.836555723
90 RY*(1)H3 117 0.000527399 - 1.490841903
91 RY*(2)H3 118 0.000205478 - 2.042422700
92 RY*(3)H3 119 0.000201872 - 2.183088081
93 RY*(4)H3 120 0.000065311 - 2.692643456
94 RY*(5)H3 121 0.000034838 - 2.890496022
95 RY*(1)C4 122 0.003621818 - 1.809119573
96 RY*(2)C4 123 0.002810946 - 1.181717858
97 RY*(3)C4 124 0.000665514 - 1.497405275
98 RY*(4)C4 125 0.000592798 - 0.940002537
99 RY*(5)C4 126 0.000475389 - 0.768471613
100 RY*(6)C4 127 0.000228433 - 2.412816827
101 RY*(7)C4 128 0.000160907 - 2.363948025
102 RY*(8)C4 129 0.000131760 - 2.709054657
103 RY*(9)C4 130 0.000035319 - 1.507997614
104 RY*(10)C4 131 0.000037350 - 1.768737416
105 RY*(11)C4 132 0.000031805 - 1.537754348
106 RY*(12)C4 133 0.000041304 - 3.317583579
107 RY*(13)C4 134 0.000031190 - 2.024277801
108 RY*(14)C4 135 0.000002569 - 3.565523219
109 RY*(15)C4 136 0.000001211 - 20.873590771
110 RY*(16)C4 137 0.000006145 - 3.176476082
111 RY*(17)C4 138 0.000004998 - 1.443632258
112 RY*(18)C4 139 0.000006429 - 3.335372755
113 RY*(19)C4 140 0.000001576 - 2.807299228
114 RY*(20)C4 141 0.000002086 - 2.431975096
115 RY*(21)C4 142 0.000001165 - 2.873085609
116 RY*(22)C4 143 0.000008994 - 3.836555747
117 RY*(1)C5 144 0.015458461 - 1.388754067
118 RY*(2)C5 145 0.005150321 - 1.904066635
119 RY*(3)C5 146 0.004084776 - 1.953112077
120 RY*(4)C5 147 0.002354204 - 2.499052697
121 RY*(5)C5 148 0.001545027 - 1.504268033
122 RY*(6)C5 149 0.000718026 - 1.811327414
123 RY*(7)C5 150 0.000531632 - 2.405855778
124 RY*(8)C5 151 0.000369900 - 1.723960528
125 RY*(9)C5 152 0.000263311 - 2.728261729
126 RY*(10)C5 153 0.000146188 - 3.031369946
127 RY*(11)C5 154 0.000090577 - 2.344401043
128 RY*(12)C5 155 0.000065052 - 2.411130669
129 RY*(13)C5 156 0.000035665 - 1.802242816
130 RY*(14)C5 157 0.000033320 - 2.954144384
131 RY*(15)C5 158 0.000034728 - 6.509326583
132 RY*(16)C5 159 0.000005195 - 1.910704952
133 RY*(17)C5 160 0.000005638 - 2.759948991
134 RY*(18)C5 161 0.000003949 - 2.895707002
135 RY*(19)C5 162 0.000009238 - 3.465014393
136 RY*(20)C5 163 0.000004844 - 3.016664216
137 RY*(21)C5 164 0.000005554 - 3.835682326
138 RY*(22)C5 165 0.000009807 - 13.482297352
139 RY*(1)N6 166 0.008075192 - 1.085011304
140 RY*(2)N6 167 0.003692566 - 1.169429349
141 RY*(3)N6 168 0.003583432 - 1.218024254
142 RY*(4)N6 169 0.001834647 - 1.178923779
143 RY*(5)N6 170 0.000867771 - 1.742984187
144 RY*(6)N6 171 0.000850527 - 2.233287205
145 RY*(7)N6 172 0.000641000 - 1.882476418
146 RY*(8)N6 173 0.000395636 - 2.033099195
147 RY*(9)N6 174 0.000345434 - 2.046450583
148 RY*(10)N6 175 0.000227785 - 1.942814223
149 RY*(11)N6 176 0.000195663 - 1.785841875
150 RY*(12)N6 177 0.000126820 - 3.143750152
151 RY*(13)N6 178 0.000127941 - 4.745224913
152 RY*(14)N6 179 0.000085389 - 3.711522942
153 RY*(15)N6 180 0.000056001 - 4.162566605
154 RY*(16)N6 181 0.000028326 - 4.784827358
155 RY*(17)N6 182 0.000028837 - 4.515408379
156 RY*(18)N6 183 0.000030681 - 5.025901744
157 RY*(19)N6 184 0.000000644 - 36.498437308
158 RY*(20)N6 185 0.000007362 - 3.280798698
159 RY*(21)N6 186 0.000001995 - 5.397874095
160 RY*(22)N6 187 0.000001715 - 4.393792714
161 RY*(1)C7 188 0.006894116 - 1.474862940
162 RY*(2)C7 189 0.006689730 - 1.571527695
163 RY*(3)C7 190 0.002902165 - 1.336794811
164 RY*(4)C7 191 0.001039526 - 3.657812505
165 RY*(5)C7 192 0.000864799 - 1.694000197
166 RY*(6)C7 193 0.000753975 - 2.354232738
167 RY*(7)C7 194 0.000590111 - 2.868381423
168 RY*(8)C7 195 0.000520017 - 2.479887601
169 RY*(9)C7 196 0.000178897 - 3.374217283
170 RY*(10)C7 197 0.000149864 - 2.398333123
171 RY*(11)C7 198 0.000098896 - 2.472060371
172 RY*(12)C7 199 0.000078116 - 3.691422432
173 RY*(13)C7 200 0.000058361 - 3.616261589
174 RY*(14)C7 201 0.000035690 - 1.774144973
175 RY*(15)C7 202 0.000026266 - 1.450461583
176 RY*(16)C7 203 0.000022378 - 2.958919373
177 RY*(17)C7 204 0.000022572 - 2.501129444
178 RY*(18)C7 205 0.000025940 - 3.082185703
179 RY*(19)C7 206 0.000005199 - 1.257359869
180 RY*(20)C7 207 0.000004135 - 3.529928197
181 RY*(21)C7 208 0.000003938 - 3.124727112
182 RY*(22)C7 209 0.000003684 - 19.147561275
183 RY*(1)C8 210 0.005974932 - 1.488348031
184 RY*(2)C8 211 0.002462787 - 1.523689622
185 RY*(3)C8 212 0.001496613 - 0.805234057
186 RY*(4)C8 213 0.000739417 - 2.196489867
187 RY*(5)C8 214 0.000561795 - 2.292849514
188 RY*(6)C8 215 0.000410017 - 2.232454674
189 RY*(7)C8 216 0.000257888 - 1.950261479
190 RY*(8)C8 217 0.000139718 - 2.199423204
191 RY*(9)C8 218 0.000108031 - 1.530211196
192 RY*(10)C8 219 0.000065800 - 2.125795156
193 RY*(11)C8 220 0.000069342 - 1.763139124
194 RY*(12)C8 221 0.000031449 - 2.294843067
195 RY*(13)C8 222 0.000021255 - 3.131427586
196 RY*(14)C8 223 0.000031031 - 3.630253573
197 RY*(15)C8 224 0.000013609 - 3.425840633
198 RY*(16)C8 225 0.000005796 - 2.398997196
199 RY*(17)C8 226 0.000002806 - 3.158457962
200 RY*(18)C8 227 0.000010522 - 3.153120543
201 RY*(19)C8 228 0.000001175 - 3.546845257
202 RY*(20)C8 229 0.000001785 - 3.964042244
203 RY*(21)C8 230 0.000008868 - 1.568795091
204 RY*(22)C8 231 0.000002270 - 18.989902789
205 RY*(1)C9 232 0.006769837 - 1.427077052
206 RY*(2)C9 233 0.002546023 - 1.451459130
207 RY*(3)C9 234 0.001075255 - 0.585504891
208 RY*(4)C9 235 0.000623675 - 1.952334012
209 RY*(5)C9 236 0.000543910 - 2.504941287
210 RY*(6)C9 237 0.000503673 - 2.690528418
211 RY*(7)C9 238 0.000155670 - 2.523513133
212 RY*(8)C9 239 0.000095238 - 2.110001050
213 RY*(9)C9 240 0.000067101 - 1.657567944
214 RY*(10)C9 241 0.000050347 - 1.888586424
215 RY*(11)C9 242 0.000023820 - 2.667658882
216 RY*(12)C9 243 0.000015118 - 2.918171525
217 RY*(13)C9 244 0.000015169 - 1.554887877
218 RY*(14)C9 245 0.000001536 - 2.898392825
219 RY*(15)C9 246 0.000001778 - 20.816733217
220 RY*(16)C9 247 0.000002765 - 2.346048975
221 RY*(17)C9 248 0.000003065 - 3.264242575
222 RY*(18)C9 249 0.000002222 - 3.209651835
223 RY*(19)C9 250 0.000002418 - 2.875066544
224 RY*(20)C9 251 0.000002413 - 3.719097269
225 RY*(21)C9 252 0.000005502 - 1.848107727
226 RY*(22)C9 253 0.000002315 - 1.550936036
227 RY*(1)C10 254 0.006719040 - 1.445933605
228 RY*(2)C10 255 0.002597759 - 1.475534253
229 RY*(3)C10 256 0.001174236 - 0.559544541
230 RY*(4)C10 257 0.000718759 - 1.771904790
231 RY*(5)C10 258 0.000563839 - 2.146365435
232 RY*(6)C10 259 0.000451330 - 3.033611057
233 RY*(7)C10 260 0.000153387 - 1.995392342
234 RY*(8)C10 261 0.000087527 - 1.884996482
235 RY*(9)C10 262 0.000028401 - 2.869780747
236 RY*(10)C10 263 0.000034992 - 2.757319927
237 RY*(11)C10 264 0.000005717 - 1.047961827
238 RY*(12)C10 265 0.000007256 - 3.745227075
239 RY*(13)C10 266 0.000004298 - 0.505032770
240 RY*(14)C10 267 0.000011858 - 2.236681336
241 RY*(15)C10 268 0.000002010 - 1.683459897
242 RY*(16)C10 269 0.000000904 - 3.120197883
243 RY*(17)C10 270 0.000000223 - 3.209180576
244 RY*(18)C10 271 0.000008392 - 3.233845306
245 RY*(19)C10 272 0.000000631 - 2.022492341
246 RY*(20)C10 273 0.000001112 - 3.441489878
247 RY*(21)C10 274 0.000002523 - 21.343433777
248 RY*(22)C10 275 0.000008863 - 2.895603021
249 RY*(1)C11 276 0.006770382 - 1.427049597
250 RY*(2)C11 277 0.002546543 - 1.451582231
251 RY*(3)C11 278 0.001060023 - 0.564109164
252 RY*(4)C11 279 0.000624026 - 1.957294135
253 RY*(5)C11 280 0.000546300 - 2.522472313
254 RY*(6)C11 281 0.000504074 - 2.693142672
255 RY*(7)C11 282 0.000155670 - 2.523519214
256 RY*(8)C11 283 0.000095273 - 2.108397358
257 RY*(9)C11 284 0.000067127 - 1.657022986
258 RY*(10)C11 285 0.000050357 - 1.888824216
259 RY*(11)C11 286 0.000023813 - 2.667482382
260 RY*(12)C11 287 0.000015104 - 2.916558014
261 RY*(13)C11 288 0.000015155 - 1.556831909
262 RY*(14)C11 289 0.000001573 - 2.904829112
263 RY*(15)C11 290 0.000001779 - 20.817334377
264 RY*(16)C11 291 0.000002723 - 2.363073532
265 RY*(17)C11 292 0.000003068 - 3.263471417
266 RY*(18)C11 293 0.000002230 - 3.210912153
267 RY*(19)C11 294 0.000002427 - 2.877055287
268 RY*(20)C11 295 0.000002422 - 3.713335285
269 RY*(21)C11 296 0.000005510 - 1.853877135
270 RY*(22)C11 297 0.000002315 - 1.522596951
271 RY*(1)C12 298 0.005974753 - 1.488273716
272 RY*(2)C12 299 0.002460944 - 1.529829698
273 RY*(3)C12 300 0.001401376 - 0.754281465
274 RY*(4)C12 301 0.000738256 - 2.183492388
275 RY*(5)C12 302 0.000572904 - 2.387571673
276 RY*(6)C12 303 0.000410807 - 2.241673540
277 RY*(7)C12 304 0.000260523 - 1.923872745
278 RY*(8)C12 305 0.000139696 - 2.197499913
279 RY*(9)C12 306 0.000107860 - 1.535055584
280 RY*(10)C12 307 0.000066466 - 2.188256732
281 RY*(11)C12 308 0.000069057 - 1.689036720
282 RY*(12)C12 309 0.000031281 - 2.463361463
283 RY*(13)C12 310 0.000021331 - 2.953897730
284 RY*(14)C12 311 0.000031074 - 3.625823536
285 RY*(15)C12 312 0.000013601 - 3.421023234
286 RY*(16)C12 313 0.000005817 - 2.399488084
287 RY*(17)C12 314 0.000002795 - 3.165027710
288 RY*(18)C12 315 0.000001102 - 3.537450131
289 RY*(19)C12 316 0.000010613 - 3.155070931
290 RY*(20)C12 317 0.000001763 - 3.962251696
291 RY*(21)C12 318 0.000008935 - 1.569112015
292 RY*(22)C12 319 0.000002276 - 18.999741465
293 RY*(1)H13 320 0.000549348 - 1.766790973
294 RY*(2)H13 321 0.000175398 - 2.153512356
295 RY*(3)H13 322 0.000145434 - 2.005257474
296 RY*(4)H13 323 0.000058292 - 3.060878533
297 RY*(5)H13 324 0.000034378 - 2.899503439
298 RY*(1)H14 325 0.000436141 - 1.270849328
299 RY*(2)H14 326 0.000166575 - 2.177448043
300 RY*(3)H14 327 0.000142776 - 2.451698329
301 RY*(4)H14 328 0.000028948 - 2.898003088
302 RY*(5)H14 329 0.000035235 - 2.853136477
303 RY*(1)H15 330 0.000390259 - 1.304726806
304 RY*(2)H15 331 0.000170919 - 2.177212127
305 RY*(3)H15 332 0.000139139 - 2.457223526
306 RY*(4)H15 333 0.000038937 - 2.805804457
307 RY*(5)H15 334 0.000019773 - 2.877266343
308 RY*(1)H16 335 0.000436141 - 1.270849328
309 RY*(2)H16 336 0.000166575 - 2.177448043
310 RY*(3)H16 337 0.000142776 - 2.451698330
311 RY*(4)H16 338 0.000028948 - 2.898003087
312 RY*(5)H16 339 0.000035235 - 2.853136477
313 RY*(1)H17 340 0.000549348 - 1.766790975
314 RY*(2)H17 341 0.000175398 - 2.153512361
315 RY*(3)H17 342 0.000145434 - 2.005257475
316 RY*(4)H17 343 0.000058292 - 3.060878526
317 RY*(5)H17 344 0.000034378 - 2.899503438
318 RY*(1)O18 345 0.003176554 - 1.101074293
319 RY*(2)O18 346 0.000951566 - 0.698498649
320 RY*(3)O18 347 0.000729656 - 1.610466875
321 RY*(4)O18 348 0.000229623 - 1.679893035
322 RY*(5)O18 349 0.000103487 - 1.983842670
323 RY*(6)O18 350 0.000068157 - 2.053189978
324 RY*(7)O18 351 0.000041152 - 1.330974238
325 RY*(8)O18 352 0.000037546 - 2.704591419
326 RY*(9)O18 353 0.000040313 - 1.977521682
327 RY*(10)O18 354 0.000035742 - 3.569688179
328 RY*(11)O18 355 0.000015215 - 3.228438374
329 RY*(12)O18 356 0.000003559 - 5.464648419
330 RY*(13)O18 357 0.000002683 - 3.963330289
331 RY*(14)O18 358 0.000000651 - 6.794602175
332 RY*(15)O18 359 0.000001381 - 4.798836963
333 RY*(16)O18 360 0.000010376 - 2.012257222
334 RY*(17)O18 361 0.000000047 - 50.931501206
335 RY*(18)O18 362 0.000000185 - 7.360399408
336 RY*(19)O18 363 0.000001544 - 2.089768037
337 RY*(20)O18 364 0.000000529 - 7.337006505
338 RY*(21)O18 365 0.000000277 - 7.307364058
339 RY*(22)O18 366 0.000000300 - 7.314689248
340 RY*(1)H19 367 0.000527399 - 1.490841902
341 RY*(2)H19 368 0.000205478 - 2.042422700
342 RY*(3)H19 369 0.000201872 - 2.183088081
343 RY*(4)H19 370 0.000065311 - 2.692643456
344 RY*(5)H19 371 0.000034838 - 2.890496023
345 RY*(1)O20 372 0.003176554 - 1.101074293
346 RY*(2)O20 373 0.000951566 - 0.698498649
347 RY*(3)O20 374 0.000729656 - 1.610466875
348 RY*(4)O20 375 0.000229623 - 1.679893035
349 RY*(5)O20 376 0.000103487 - 1.983842666
350 RY*(6)O20 377 0.000068157 - 2.053189976
351 RY*(7)O20 378 0.000041152 - 1.330974249
352 RY*(8)O20 379 0.000037546 - 2.704591458
353 RY*(9)O20 380 0.000040313 - 1.977521678
354 RY*(10)O20 381 0.000035742 - 3.569688137
355 RY*(11)O20 382 0.000015215 - 3.228438359
356 RY*(12)O20 383 0.000003559 - 5.464648419
357 RY*(13)O20 384 0.000002683 - 3.963330288
358 RY*(14)O20 385 0.000000651 - 6.794602168
359 RY*(15)O20 386 0.000001381 - 4.798836977
360 RY*(16)O20 387 0.000010376 - 2.012257225
361 RY*(17)O20 388 0.000000047 - 50.931501209
362 RY*(18)O20 389 0.000000185 - 7.360399407
363 RY*(19)O20 390 0.000001544 - 2.089768037
364 RY*(20)O20 391 0.000000529 - 7.337006509
365 RY*(21)O20 392 0.000000277 - 7.307364058
366 RY*(22)O20 393 0.000000300 - 7.314689248
367 BD*(1)C1-C2 0.050792675 - 0.622818559
368 BD*(1)C1-N6 0.074987146 - 0.633504683
369 BD*(1)C1-O20 0.008117374 - 0.883340969
370 BD*(2)C1-O20 0.174482121 - 0.171017991
371 BD*(1)C2-H3 0.010673341 - 0.638145206
372 BD*(1)C2-C4 0.008923776 - 0.864261438
373 BD*(2)C2-C4 0.023574807 - 0.183708594
374 BD*(1)C4-C5 0.050792675 - 0.622818559
375 BD*(1)C4-H19 0.010673341 - 0.638145206
376 BD*(1)C5-N6 0.074987146 - 0.633504683
377 BD*(1)C5-O18 0.008117374 - 0.883340969
378 BD*(2)C5-O18 0.174482121 - 0.171017991
379 BD*(1)N6-C7 0.031659024 - 0.661272621
380 BD*(1)C7-C8 0.021643397 - 0.829110491
381 BD*(2)C7-C8 0.363333557 - 0.168409947
382 BD*(1)C7-C12 0.021613097 - 0.829143160
383 BD*(1)C8-C9 0.012815759 - 0.838852442
384 BD*(1)C8-H17 0.009896914 - 0.680493471
385 BD*(1)C9-C10 0.013975269 - 0.838812773
386 BD*(2)C9-C10 0.331576618 - 0.174102067
387 BD*(1)C9-H16 0.010668584 - 0.678418669
388 BD*(1)C10-C11 0.013974752 - 0.838813837
389 BD*(1)C10-H15 0.010902626 - 0.680041422
390 BD*(1)C11-C12 0.012815010 - 0.838850287
391 BD*(2)C11-C12 0.323719779 - 0.176194459
392 BD*(1)C11-H14 0.010669313 - 0.678416776
393 BD*(1)C12-H13 0.009896609 - 0.680494867

Quote

THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN