WebMO Job Summary

385029: C8H9O3N2(+1) meta nitration arenium acetanilide 1, 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 C8H9N2O3(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -645.242089338 Hartree
Dipole Moment 7.9694 Debye
Server class (386612)
CPU time 1174.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.4737476 0.04915892847
b 0.4812522 0.01605284547
c 0.3746778 0.01249790613

Partial Charges

Atom Symbol Charge
1 C -0.614228  
2 C 0.599547  
3 N -0.366460  
4 C 0.540864  
5 C -0.339712  
6 C -0.110022  
7 C -0.187201  
8 C 0.357672  
9 C -0.157931  
10 H 0.226567  
11 N 0.154580  
12 O -0.084512  
13 O -0.121296  
14 H 0.245107  
15 H 0.191056  
16 H 0.155271  
17 H 0.155379  
18 H 0.259955  
19 O -0.418664  
20 H 0.183301  
21 H 0.168213  
22 H 0.162515  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.34003
2 - 2 - -19.33863
3 - 2 - -19.2617
4 - 2 - -14.73216
5 - 2 - -14.52768
6 - 2 - -10.44318
7 - 2 - -10.44029
8 - 2 - -10.43562
9 - 2 - -10.42556
10 - 2 - -10.4123
11 - 2 - -10.41088
12 - 2 - -10.39088
13 - 2 - -10.31307
14 - 2 - -1.4187
15 - 2 - -1.25333
16 - 2 - -1.21819
17 - 2 - -1.13115
18 - 2 - -1.07692
19 - 2 - -0.99618
20 - 2 - -0.97025
21 - 2 - -0.89369
22 - 2 - -0.88533
23 - 2 - -0.82734
24 - 2 - -0.80263
25 - 2 - -0.76235
26 - 2 - -0.74685
27 - 2 - -0.73428
28 - 2 - -0.70892
29 - 2 - -0.70505
30 - 2 - -0.69221
31 - 2 - -0.67058
32 - 2 - -0.65896
33 - 2 - -0.63972
34 - 2 - -0.6235
35 - 2 - -0.61353
36 - 2 - -0.59478
37 - 2 - -0.57994
38 - 2 - -0.57116
39 - 2 - -0.5645
40 - 2 - -0.54173
41 - 2 - -0.52469
42 - 2 - -0.49948
43 - 2 - -0.49243
44 - 2 - -0.48073
45 - 2 - -0.47802
46 - 2 - -0.43075
47 - 2 - -0.42304
48 - 0 - -0.32817
49 - 0 - -0.23704
50 - 0 - -0.21708
51 - 0 - -0.15675
52 - 0 - -0.14881
53 - 0 - -0.13258
54 - 0 - -0.12497
55 - 0 - -0.11199
56 - 0 - -0.09994
57 - 0 - -0.09324
58 - 0 - -0.08812
59 - 0 - -0.08124
60 - 0 - -0.0685
61 - 0 - -0.05877
62 - 0 - -0.0575
63 - 0 - -0.0554
64 - 0 - -0.04804
65 - 0 - -0.03568
66 - 0 - -0.03506
67 - 0 - -0.03012
68 - 0 - -0.02256
69 - 0 - -0.01818
70 - 0 - -0.01036
71 - 0 - -0.00684
72 - 0 - -0.0004
73 - 0 - 0.00661
74 - 0 - 0.00942
75 - 0 - 0.01378
76 - 0 - 0.01928
77 - 0 - 0.02084
78 - 0 - 0.02864
79 - 0 - 0.03413
80 - 0 - 0.03773
81 - 0 - 0.04474
82 - 0 - 0.04999
83 - 0 - 0.05414
84 - 0 - 0.05535
85 - 0 - 0.0596
86 - 0 - 0.0617
87 - 0 - 0.07067
88 - 0 - 0.0724
89 - 0 - 0.07879
90 - 0 - 0.08553
91 - 0 - 0.08756
92 - 0 - 0.09179
93 - 0 - 0.09782
94 - 0 - 0.1042
95 - 0 - 0.10753
96 - 0 - 0.11259
97 - 0 - 0.11953
98 - 0 - 0.1222
99 - 0 - 0.12761
100 - 0 - 0.13476
101 - 0 - 0.13539
102 - 0 - 0.13828
103 - 0 - 0.14597
104 - 0 - 0.15143
105 - 0 - 0.16438
106 - 0 - 0.16682
107 - 0 - 0.17007
108 - 0 - 0.17104
109 - 0 - 0.18078
110 - 0 - 0.18901
111 - 0 - 0.19215
112 - 0 - 0.19842
113 - 0 - 0.20518
114 - 0 - 0.21724
115 - 0 - 0.22715
116 - 0 - 0.23063
117 - 0 - 0.24185
118 - 0 - 0.24311
119 - 0 - 0.24495
120 - 0 - 0.26254
121 - 0 - 0.27117
122 - 0 - 0.28001
123 - 0 - 0.29811
124 - 0 - 0.30813
125 - 0 - 0.31243
126 - 0 - 0.31618
127 - 0 - 0.32172
128 - 0 - 0.33169
129 - 0 - 0.33452
130 - 0 - 0.34365
131 - 0 - 0.34681
132 - 0 - 0.35496
133 - 0 - 0.36649
134 - 0 - 0.38536
135 - 0 - 0.39555
136 - 0 - 0.4
137 - 0 - 0.40558
138 - 0 - 0.42363
139 - 0 - 0.42499
140 - 0 - 0.42749
141 - 0 - 0.43666
142 - 0 - 0.44183
143 - 0 - 0.45688
144 - 0 - 0.45883
145 - 0 - 0.473
146 - 0 - 0.48784
147 - 0 - 0.49135
148 - 0 - 0.49667
149 - 0 - 0.50298
150 - 0 - 0.51369
151 - 0 - 0.51862
152 - 0 - 0.52561
153 - 0 - 0.53372
154 - 0 - 0.54274
155 - 0 - 0.54938
156 - 0 - 0.55979
157 - 0 - 0.56992
158 - 0 - 0.58186
159 - 0 - 0.58615
160 - 0 - 0.60347
161 - 0 - 0.61381
162 - 0 - 0.62104
163 - 0 - 0.62856
164 - 0 - 0.63932
165 - 0 - 0.64642
166 - 0 - 0.65837
167 - 0 - 0.66377
168 - 0 - 0.67819
169 - 0 - 0.69179
170 - 0 - 0.69748
171 - 0 - 0.70812
172 - 0 - 0.7107
173 - 0 - 0.72119
174 - 0 - 0.74405
175 - 0 - 0.75669
176 - 0 - 0.77738
177 - 0 - 0.79727
178 - 0 - 0.8202
179 - 0 - 0.84734
180 - 0 - 0.85645
181 - 0 - 0.872
182 - 0 - 0.8748
183 - 0 - 0.89075
184 - 0 - 0.91014
185 - 0 - 0.91379
186 - 0 - 0.92427
187 - 0 - 0.92542
188 - 0 - 0.94183
189 - 0 - 0.96103
190 - 0 - 0.9713
191 - 0 - 0.97531
192 - 0 - 0.98382
193 - 0 - 0.98675
194 - 0 - 0.99091
195 - 0 - 1.00343
196 - 0 - 1.01068
197 - 0 - 1.01607
198 - 0 - 1.02807
199 - 0 - 1.03483
200 - 0 - 1.05034
201 - 0 - 1.06435
202 - 0 - 1.0833
203 - 0 - 1.0944
204 - 0 - 1.10181
205 - 0 - 1.11051
206 - 0 - 1.12425
207 - 0 - 1.129
208 - 0 - 1.13656
209 - 0 - 1.15433
210 - 0 - 1.16778
211 - 0 - 1.17935
212 - 0 - 1.19192
213 - 0 - 1.21447
214 - 0 - 1.21811
215 - 0 - 1.2289
216 - 0 - 1.25934
217 - 0 - 1.26996
218 - 0 - 1.29626
219 - 0 - 1.31055
220 - 0 - 1.32679
221 - 0 - 1.33566
222 - 0 - 1.3442
223 - 0 - 1.36233
224 - 0 - 1.38533
225 - 0 - 1.40004
226 - 0 - 1.42434
227 - 0 - 1.44666
228 - 0 - 1.45663
229 - 0 - 1.488
230 - 0 - 1.49071
231 - 0 - 1.50473
232 - 0 - 1.51186
233 - 0 - 1.53856
234 - 0 - 1.5428
235 - 0 - 1.56703
236 - 0 - 1.57902
237 - 0 - 1.5982
238 - 0 - 1.61416
239 - 0 - 1.64328
240 - 0 - 1.65334
241 - 0 - 1.66237
242 - 0 - 1.68713
243 - 0 - 1.69935
244 - 0 - 1.73438
245 - 0 - 1.74499
246 - 0 - 1.76822
247 - 0 - 1.78583
248 - 0 - 1.79341
249 - 0 - 1.81086
250 - 0 - 1.84901
251 - 0 - 1.87439
252 - 0 - 1.89024
253 - 0 - 1.91703
254 - 0 - 1.93624
255 - 0 - 1.95797
256 - 0 - 2.00096
257 - 0 - 2.02411
258 - 0 - 2.0786
259 - 0 - 2.09892
260 - 0 - 2.112
261 - 0 - 2.12728
262 - 0 - 2.14498
263 - 0 - 2.15195
264 - 0 - 2.20062
265 - 0 - 2.21486
266 - 0 - 2.24721
267 - 0 - 2.26614
268 - 0 - 2.34077
269 - 0 - 2.35904
270 - 0 - 2.372
271 - 0 - 2.39815
272 - 0 - 2.40702
273 - 0 - 2.42273
274 - 0 - 2.44411
275 - 0 - 2.45395
276 - 0 - 2.48048
277 - 0 - 2.51376
278 - 0 - 2.52196
279 - 0 - 2.54363
280 - 0 - 2.55811
281 - 0 - 2.57338
282 - 0 - 2.59022
283 - 0 - 2.60451
284 - 0 - 2.62964
285 - 0 - 2.6444
286 - 0 - 2.66159
287 - 0 - 2.6769
288 - 0 - 2.68398
289 - 0 - 2.72293
290 - 0 - 2.76493
291 - 0 - 2.7985
292 - 0 - 2.80538
293 - 0 - 2.84415
294 - 0 - 2.85017
295 - 0 - 2.89137
296 - 0 - 2.96638
297 - 0 - 2.97721
298 - 0 - 2.9898
299 - 0 - 3.00008
300 - 0 - 3.01102
301 - 0 - 3.03101
302 - 0 - 3.06136
303 - 0 - 3.0771
304 - 0 - 3.10307
305 - 0 - 3.11311
306 - 0 - 3.13028
307 - 0 - 3.17811
308 - 0 - 3.18634
309 - 0 - 3.21111
310 - 0 - 3.22737
311 - 0 - 3.24246
312 - 0 - 3.26216
313 - 0 - 3.2703
314 - 0 - 3.28831
315 - 0 - 3.29464
316 - 0 - 3.31306
317 - 0 - 3.32376
318 - 0 - 3.3436
319 - 0 - 3.35083
320 - 0 - 3.36749
321 - 0 - 3.36961
322 - 0 - 3.38068
323 - 0 - 3.39493
324 - 0 - 3.41129
325 - 0 - 3.42134
326 - 0 - 3.43808
327 - 0 - 3.47782
328 - 0 - 3.48545
329 - 0 - 3.52821
330 - 0 - 3.52923
331 - 0 - 3.5568
332 - 0 - 3.5615
333 - 0 - 3.58915
334 - 0 - 3.60675
335 - 0 - 3.61282
336 - 0 - 3.62966
337 - 0 - 3.65321
338 - 0 - 3.68192
339 - 0 - 3.72062
340 - 0 - 3.73366
341 - 0 - 3.76712
342 - 0 - 3.80048
343 - 0 - 3.86194
344 - 0 - 3.91067
345 - 0 - 3.92898
346 - 0 - 4.06649
347 - 0 - 4.08407
348 - 0 - 4.13492
349 - 0 - 4.16152
350 - 0 - 4.23225
351 - 0 - 4.2586
352 - 0 - 4.32363
353 - 0 - 4.37918
354 - 0 - 4.47522
355 - 0 - 4.56981
356 - 0 - 4.66968
357 - 0 - 4.67269
358 - 0 - 4.7856
359 - 0 - 4.82999
360 - 0 - 4.84642
361 - 0 - 4.86172
362 - 0 - 4.87911
363 - 0 - 4.88839
364 - 0 - 4.89584
365 - 0 - 4.94747
366 - 0 - 4.95935
367 - 0 - 4.96151
368 - 0 - 4.97921
369 - 0 - 5.14862
370 - 0 - 5.19103
371 - 0 - 5.23829
372 - 0 - 5.26734
373 - 0 - 5.32423
374 - 0 - 5.50887
375 - 0 - 5.80654
376 - 0 - 5.95463
377 - 0 - 6.1741
378 - 0 - 6.5575
379 - 0 - 6.60488
380 - 0 - 6.64096
381 - 0 - 6.6552
382 - 0 - 6.69593
383 - 0 - 6.75578
384 - 0 - 6.77126
385 - 0 - 6.80765
386 - 0 - 6.85873
387 - 0 - 6.92016
388 - 0 - 7.0031
389 - 0 - 7.0939
390 - 0 - 7.0993
391 - 0 - 7.11268
392 - 0 - 7.15689
393 - 0 - 23.5113
394 - 0 - 23.71834
395 - 0 - 23.76791
396 - 0 - 23.82774
397 - 0 - 23.84178
398 - 0 - 23.8501
399 - 0 - 23.95757
400 - 0 - 24.03142
401 - 0 - 35.37226
402 - 0 - 35.52905
403 - 0 - 49.77411
404 - 0 - 49.84914
405 - 0 - 49.88035
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.66996  
2 C 0.71529  
3 N -0.62836  
4 C 0.11931  
5 C 0.01429  
6 C -0.22635  
7 C -0.00616  
8 C -0.21697  
9 C -0.00725  
10 H 0.29325  
11 N 0.53225  
12 O -0.30386  
13 O -0.29388  
14 H 0.35198  
15 H 0.26276  
16 H 0.25552  
17 H 0.23473  
18 H 0.41102  
19 O -0.56726  
20 H 0.25540  
21 H 0.23982  
22 H 0.23443  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999261354 - -10.172887468
2 C1 Val(2S) 1.118656002 - -0.409069830
3 C1 Ryd(4S) 0.000338896 - 0.971443460
4 C1 Ryd(3S) 0.000096245 - 0.543658917
5 C1 Ryd(5S) 0.000002217 - 23.215715659
6 C1 Val(2p) 1.068361006 - -0.247430302
7 C1 Ryd(4p) 0.001468489 - 0.545364822
8 C1 Ryd(3p) 0.000197163 - 0.398267097
9 C1 Ryd(5p) 0.000069398 - 2.507037568
10 C1 Val(2p) 1.253577929 - -0.251128664
11 C1 Ryd(4p) 0.001771548 - 0.534231557
12 C1 Ryd(3p) 0.000042067 - 0.447208488
13 C1 Ryd(5p) 0.000026688 - 2.712523171
14 C1 Val(2p) 1.218415760 - -0.248231142
15 C1 Ryd(4p) 0.000555574 - 0.489830221
16 C1 Ryd(3p) 0.000055341 - 0.376962846
17 C1 Ryd(5p) 0.000013484 - 2.670835603
18 C1 Ryd(3d) 0.000564388 - 1.308172675
19 C1 Ryd(4d) 0.000147163 - 3.001903282
20 C1 Ryd(3d) 0.000280037 - 1.198747237
21 C1 Ryd(4d) 0.000165302 - 2.873558011
22 C1 Ryd(3d) 0.001689023 - 1.318030240
23 C1 Ryd(4d) 0.000051338 - 3.008696463
24 C1 Ryd(3d) 0.002248956 - 1.587864003
25 C1 Ryd(4d) 0.000078236 - 3.112132158
26 C1 Ryd(3d) 0.001771920 - 1.445671137
27 C1 Ryd(4d) 0.000052769 - 3.098477138
28 C2 Cor(1S) 1.999444994 - -10.321883608
29 C2 Val(2S) 0.797628881 - -0.297996757
30 C2 Ryd(3S) 0.004169423 - 0.599105397
31 C2 Ryd(4S) 0.000121950 - 2.674076260
32 C2 Ryd(5S) 0.000039593 - 20.471408799
33 C2 Val(2p) 0.942872598 - -0.210808490
34 C2 Ryd(4p) 0.007953348 - 1.269221627
35 C2 Ryd(3p) 0.000294299 - 0.422356231
36 C2 Ryd(5p) 0.000163824 - 2.266296194
37 C2 Val(2p) 0.755906765 - -0.181085487
38 C2 Ryd(4p) 0.010383319 - 0.855787357
39 C2 Ryd(3p) 0.000326572 - 0.309314196
40 C2 Ryd(5p) 0.000148370 - 2.457916015
41 C2 Val(2p) 0.753916782 - -0.248203326
42 C2 Ryd(4p) 0.004452245 - 0.695360781
43 C2 Ryd(3p) 0.000385866 - 0.262908151
44 C2 Ryd(5p) 0.000228719 - 2.404934215
45 C2 Ryd(4d) 0.001436526 - 3.025534464
46 C2 Ryd(3d) 0.000053256 - 2.834288396
47 C2 Ryd(4d) 0.001042071 - 2.650434932
48 C2 Ryd(3d) 0.000060405 - 2.506012643
49 C2 Ryd(4d) 0.000922307 - 2.889141088
50 C2 Ryd(3d) 0.000072449 - 2.572762873
51 C2 Ryd(4d) 0.001547888 - 3.129838547
52 C2 Ryd(3d) 0.000053330 - 3.022201737
53 C2 Ryd(4d) 0.001006351 - 2.681404550
54 C2 Ryd(3d) 0.000076569 - 2.500715265
55 N3 Cor(1S) 1.999264114 - -14.356825826
56 N3 Val(2S) 1.256073907 - -0.716544631
57 N3 Ryd(4S) 0.000975435 - 1.475664387
58 N3 Ryd(3S) 0.000059499 - 0.873572148
59 N3 Ryd(5S) 0.000001821 - 35.103180290
60 N3 Val(2p) 1.299997539 - -0.422884469
61 N3 Ryd(4p) 0.002888863 - 0.741703261
62 N3 Ryd(3p) 0.000843922 - 0.668947071
63 N3 Ryd(5p) 0.000075220 - 4.317736244
64 N3 Val(2p) 1.423687202 - -0.428991693
65 N3 Ryd(4p) 0.003879876 - 0.859774489
66 N3 Ryd(3p) 0.000570649 - 0.496077412
67 N3 Ryd(5p) 0.000035328 - 4.285482206
68 N3 Val(2p) 1.629607867 - -0.437960067
69 N3 Ryd(3p) 0.003191131 - 0.370579354
70 N3 Ryd(4p) 0.000546082 - 0.398043123
71 N3 Ryd(5p) 0.000013505 - 3.811652392
72 N3 Ryd(3d) 0.001451320 - 1.655698154
73 N3 Ryd(4d) 0.000225933 - 4.938639611
74 N3 Ryd(3d) 0.000706357 - 1.321585496
75 N3 Ryd(4d) 0.000115747 - 4.717815213
76 N3 Ryd(3d) 0.001191508 - 1.281582495
77 N3 Ryd(4d) 0.000053411 - 4.669781008
78 N3 Ryd(3d) 0.001265345 - 1.617561159
79 N3 Ryd(4d) 0.000100985 - 4.864324713
80 N3 Ryd(3d) 0.001502826 - 1.300059401
81 N3 Ryd(4d) 0.000037640 - 4.689452122
82 C4 Cor(1S) 1.998977541 - -10.294531858
83 C4 Val(2S) 0.838788929 - -0.343196310
84 C4 Ryd(3S) 0.000858735 - 1.028558883
85 C4 Ryd(4S) 0.000114463 - 1.780007141
86 C4 Ryd(5S) 0.000021709 - 19.644784303
87 C4 Val(2p) 0.932923377 - -0.255461298
88 C4 Ryd(4p) 0.005837019 - 0.904991350
89 C4 Ryd(3p) 0.000124427 - 0.521703998
90 C4 Ryd(5p) 0.000129815 - 3.131345889
91 C4 Val(2p) 1.097300559 - -0.292299714
92 C4 Ryd(4p) 0.005852164 - 1.072095522
93 C4 Ryd(3p) 0.000148910 - 0.503494695
94 C4 Ryd(5p) 0.000199234 - 2.981141726
95 C4 Val(2p) 0.991302162 - -0.324797813
96 C4 Ryd(4p) 0.001478510 - 0.433166485
97 C4 Ryd(3p) 0.000384367 - 0.361965395
98 C4 Ryd(5p) 0.000024408 - 2.579681491
99 C4 Ryd(3d) 0.000667127 - 2.300408185
100 C4 Ryd(4d) 0.000820163 - 3.407942074
101 C4 Ryd(3d) 0.001321236 - 1.721477691
102 C4 Ryd(4d) 0.000219141 - 2.655965731
103 C4 Ryd(3d) 0.000270281 - 1.667266311
104 C4 Ryd(4d) 0.000140540 - 2.582232365
105 C4 Ryd(3d) 0.000828214 - 2.160672326
106 C4 Ryd(4d) 0.000823648 - 3.291105098
107 C4 Ryd(3d) 0.000897478 - 1.995719489
108 C4 Ryd(4d) 0.000233887 - 2.808664677
109 C5 Cor(1S) 1.999111821 - -10.280831325
110 C5 Val(2S) 0.978303453 - -0.417015384
111 C5 Ryd(4S) 0.000890183 - 0.974053016
112 C5 Ryd(3S) 0.000097821 - 0.894282612
113 C5 Ryd(5S) 0.000018164 - 21.358733202
114 C5 Val(2p) 1.098693748 - -0.276408152
115 C5 Ryd(4p) 0.004701908 - 0.818225299
116 C5 Ryd(3p) 0.000238615 - 0.389683995
117 C5 Ryd(5p) 0.000096255 - 3.158825588
118 C5 Val(2p) 1.098631114 - -0.270306514
119 C5 Ryd(4p) 0.004507229 - 0.782147318
120 C5 Ryd(3p) 0.000301810 - 0.402990426
121 C5 Ryd(5p) 0.000086476 - 3.293627751
122 C5 Val(2p) 0.793682706 - -0.328547763
123 C5 Ryd(4p) 0.000477234 - 0.384663651
124 C5 Ryd(3p) 0.000160847 - 0.318352080
125 C5 Ryd(5p) 0.000031777 - 2.459382302
126 C5 Ryd(3d) 0.001044069 - 1.941511019
127 C5 Ryd(4d) 0.000713727 - 3.469022157
128 C5 Ryd(3d) 0.000615206 - 1.125177262
129 C5 Ryd(4d) 0.000095160 - 2.953877555
130 C5 Ryd(3d) 0.000673895 - 1.089280013
131 C5 Ryd(4d) 0.000066628 - 2.936184762
132 C5 Ryd(3d) 0.000830081 - 1.694147398
133 C5 Ryd(4d) 0.000321829 - 3.367995429
134 C5 Ryd(3d) 0.001282099 - 1.458367827
135 C5 Ryd(4d) 0.000037129 - 3.137505499
136 C6 Cor(1S) 1.999132388 - -10.245039104
137 C6 Val(2S) 0.967317386 - -0.388174297
138 C6 Ryd(3S) 0.001418186 - 1.087685281
139 C6 Ryd(4S) 0.000089062 - 1.578183445
140 C6 Ryd(5S) 0.000008828 - 20.197952131
141 C6 Val(2p) 1.063211023 - -0.270078745
142 C6 Ryd(4p) 0.004522670 - 0.690260435
143 C6 Ryd(3p) 0.000307796 - 0.349812514
144 C6 Ryd(5p) 0.000148096 - 3.086302076
145 C6 Val(2p) 1.198390908 - -0.279005649
146 C6 Ryd(4p) 0.007188483 - 0.952933841
147 C6 Ryd(3p) 0.000228124 - 0.246275489
148 C6 Ryd(5p) 0.000067854 - 3.201546366
149 C6 Val(2p) 0.978194220 - -0.316933152
150 C6 Ryd(4p) 0.000591516 - 0.374058637
151 C6 Ryd(3p) 0.000137490 - 0.245832898
152 C6 Ryd(5p) 0.000045429 - 2.516959940
153 C6 Ryd(3d) 0.000825143 - 1.928627738
154 C6 Ryd(4d) 0.000493723 - 3.322527502
155 C6 Ryd(3d) 0.000396748 - 1.336437478
156 C6 Ryd(4d) 0.000086563 - 2.900741136
157 C6 Ryd(3d) 0.000767913 - 1.186943638
158 C6 Ryd(4d) 0.000061784 - 2.810425589
159 C6 Ryd(3d) 0.000814608 - 1.899232539
160 C6 Ryd(4d) 0.000621412 - 3.346979727
161 C6 Ryd(3d) 0.001213968 - 1.549102370
162 C6 Ryd(4d) 0.000071351 - 3.047840682
163 C7 Cor(1S) 1.999105072 - -10.266855812
164 C7 Val(2S) 0.979749033 - -0.410003727
165 C7 Ryd(3S) 0.001385447 - 0.787617229
166 C7 Ryd(4S) 0.000164470 - 1.288050936
167 C7 Ryd(5S) 0.000011257 - 21.330321790
168 C7 Val(2p) 1.180712429 - -0.276503895
169 C7 Ryd(4p) 0.005454222 - 0.867370068
170 C7 Ryd(3p) 0.000316724 - 0.294989187
171 C7 Ryd(5p) 0.000074058 - 3.270302740
172 C7 Val(2p) 1.010776001 - -0.259116932
173 C7 Ryd(4p) 0.004436785 - 0.645510446
174 C7 Ryd(3p) 0.000548676 - 0.407951518
175 C7 Ryd(5p) 0.000155435 - 3.225397284
176 C7 Val(2p) 0.815337169 - -0.319859642
177 C7 Ryd(4p) 0.002065939 - 0.361027189
178 C7 Ryd(3p) 0.000282024 - 0.307133675
179 C7 Ryd(5p) 0.000041784 - 2.601607332
180 C7 Ryd(3d) 0.001103638 - 1.811138139
181 C7 Ryd(4d) 0.000274877 - 3.399407105
182 C7 Ryd(3d) 0.000831475 - 1.129324649
183 C7 Ryd(4d) 0.000052665 - 2.916883837
184 C7 Ryd(3d) 0.000217643 - 1.283856332
185 C7 Ryd(4d) 0.000165979 - 3.045488045
186 C7 Ryd(3d) 0.000745112 - 1.723743992
187 C7 Ryd(4d) 0.000669652 - 3.407450962
188 C7 Ryd(3d) 0.001381525 - 1.440142743
189 C7 Ryd(4d) 0.000101959 - 3.097705932
190 C8 Cor(1S) 1.998911314 - -10.307365476
191 C8 Val(2S) 0.998509472 - -0.459771275
192 C8 Ryd(3S) 0.002206840 - 0.993277964
193 C8 Ryd(4S) 0.000233331 - 1.648794636
194 C8 Ryd(5S) 0.000008034 - 21.638708200
195 C8 Val(2p) 1.017397392 - -0.325464501
196 C8 Ryd(4p) 0.006624578 - 0.666847340
197 C8 Ryd(3p) 0.000301025 - 0.587222919
198 C8 Ryd(5p) 0.000145349 - 2.878743458
199 C8 Val(2p) 1.011132902 - -0.325599679
200 C8 Ryd(4p) 0.006105904 - 0.644719649
201 C8 Ryd(3p) 0.000290361 - 0.608324339
202 C8 Ryd(5p) 0.000121473 - 2.809492300
203 C8 Val(2p) 1.166252425 - -0.351513477
204 C8 Ryd(4p) 0.000950295 - 0.497561786
205 C8 Ryd(3p) 0.000274804 - 0.447649901
206 C8 Ryd(5p) 0.000074053 - 2.676011198
207 C8 Ryd(3d) 0.001217288 - 1.628240672
208 C8 Ryd(4d) 0.000611932 - 3.239521621
209 C8 Ryd(3d) 0.000966283 - 1.283311301
210 C8 Ryd(4d) 0.000107230 - 3.056205993
211 C8 Ryd(3d) 0.000881865 - 1.234239488
212 C8 Ryd(4d) 0.000147774 - 3.057546446
213 C8 Ryd(3d) 0.001049355 - 1.598328826
214 C8 Ryd(4d) 0.000366138 - 3.414478264
215 C8 Ryd(3d) 0.001993052 - 1.508698052
216 C8 Ryd(4d) 0.000094108 - 3.340012932
217 C9 Cor(1S) 1.999016279 - -10.265719642
218 C9 Val(2S) 0.977643252 - -0.408240003
219 C9 Ryd(3S) 0.001392491 - 0.820326891
220 C9 Ryd(4S) 0.000176005 - 1.132706908
221 C9 Ryd(5S) 0.000022274 - 21.697620859
222 C9 Val(2p) 1.006760221 - -0.260707186
223 C9 Ryd(4p) 0.004320912 - 0.839692086
224 C9 Ryd(3p) 0.000270512 - 0.551571825
225 C9 Ryd(5p) 0.000131546 - 3.332285938
226 C9 Val(2p) 1.201478668 - -0.275421807
227 C9 Ryd(4p) 0.004938212 - 0.824154968
228 C9 Ryd(3p) 0.000444268 - 0.376717357
229 C9 Ryd(5p) 0.000096416 - 3.472843520
230 C9 Val(2p) 0.801145850 - -0.316221907
231 C9 Ryd(4p) 0.002385575 - 0.375759219
232 C9 Ryd(3p) 0.000545830 - 0.361681555
233 C9 Ryd(5p) 0.000060688 - 2.742371476
234 C9 Ryd(3d) 0.001400313 - 1.794977247
235 C9 Ryd(4d) 0.000367676 - 3.502014229
236 C9 Ryd(3d) 0.000420476 - 1.223427363
237 C9 Ryd(4d) 0.000170356 - 3.182439651
238 C9 Ryd(3d) 0.001055475 - 1.018226579
239 C9 Ryd(4d) 0.000066802 - 3.020677086
240 C9 Ryd(3d) 0.000915430 - 1.651063865
241 C9 Ryd(4d) 0.000411821 - 3.518347190
242 C9 Ryd(3d) 0.001532092 - 1.372658999
243 C9 Ryd(4d) 0.000079187 - 3.245089285
244 H10 Val(1S) 0.704174293 - -0.099283999
245 H10 Ryd(2S) 0.001752339 - 1.156377802
246 H10 Ryd(3S) 0.000167357 - 1.464805973
247 H10 Ryd(2p) 0.000129502 - 2.444960623
248 H10 Ryd(2p) 0.000368444 - 2.742471536
249 H10 Ryd(2p) 0.000154778 - 1.888034822
250 N11 Cor(1S) 1.999565644 - -14.593004777
251 N11 Val(2S) 1.088018027 - -0.706524547
252 N11 Ryd(4S) 0.006498730 - 0.968080182
253 N11 Ryd(3S) 0.000389237 - 0.890442188
254 N11 Ryd(5S) 0.000011656 - 34.820281680
255 N11 Val(2p) 1.071212046 - -0.449844120
256 N11 Ryd(4p) 0.015709509 - 0.807247215
257 N11 Ryd(3p) 0.000725103 - 0.490584802
258 N11 Ryd(5p) 0.000034908 - 4.200615120
259 N11 Val(2p) 1.097093608 - -0.458365986
260 N11 Ryd(4p) 0.013132769 - 0.771385179
261 N11 Ryd(3p) 0.000846143 - 0.474045305
262 N11 Ryd(5p) 0.000033590 - 4.070922666
263 N11 Val(2p) 1.154730511 - -0.491269598
264 N11 Ryd(4p) 0.003783129 - 0.573747346
265 N11 Ryd(3p) 0.000546635 - 0.412578213
266 N11 Ryd(5p) 0.000039751 - 3.601175890
267 N11 Ryd(3d) 0.004174188 - 2.241806940
268 N11 Ryd(4d) 0.000061192 - 4.668828504
269 N11 Ryd(3d) 0.003111957 - 1.793066394
270 N11 Ryd(4d) 0.000027342 - 4.345224289
271 N11 Ryd(3d) 0.002029964 - 1.781271071
272 N11 Ryd(4d) 0.000071026 - 4.358854698
273 N11 Ryd(3d) 0.004326019 - 2.246061071
274 N11 Ryd(4d) 0.000122887 - 4.611236448
275 N11 Ryd(3d) 0.001340550 - 1.783945943
276 N11 Ryd(4d) 0.000108936 - 4.377426954
277 O12 Cor(1S) 1.999778635 - -19.116741438
278 O12 Val(2S) 1.740949692 - -1.076624318
279 O12 Ryd(3S) 0.001674507 - 1.147676184
280 O12 Ryd(4S) 0.000195600 - 1.783821610
281 O12 Ryd(5S) 0.000000226 - 49.220124656
282 O12 Val(2p) 1.312512643 - -0.439283050
283 O12 Ryd(3p) 0.001102497 - 0.628185445
284 O12 Ryd(4p) 0.000109362 - 0.653878305
285 O12 Ryd(5p) 0.000080759 - 5.162365326
286 O12 Val(2p) 1.752529406 - -0.463720193
287 O12 Ryd(3p) 0.003005113 - 0.618873582
288 O12 Ryd(4p) 0.000173778 - 0.915438388
289 O12 Ryd(5p) 0.000016077 - 4.854298381
290 O12 Val(2p) 1.474843068 - -0.455041165
291 O12 Ryd(3p) 0.001840987 - 0.511533098
292 O12 Ryd(4p) 0.000153543 - 0.766850614
293 O12 Ryd(5p) 0.000003853 - 4.725784289
294 O12 Ryd(3d) 0.004729650 - 1.877025144
295 O12 Ryd(4d) 0.000046214 - 6.829375521
296 O12 Ryd(3d) 0.004511441 - 1.709813320
297 O12 Ryd(4d) 0.000043467 - 6.713705906
298 O12 Ryd(3d) 0.000184386 - 1.478453254
299 O12 Ryd(4d) 0.000004202 - 6.517768841
300 O12 Ryd(3d) 0.003916864 - 1.930250188
301 O12 Ryd(4d) 0.000027858 - 6.820248443
302 O12 Ryd(3d) 0.001416974 - 1.637021671
303 O12 Ryd(4d) 0.000010989 - 6.617258196
304 O13 Cor(1S) 1.999776590 - -19.117246521
305 O13 Val(2S) 1.739687696 - -1.076707807
306 O13 Ryd(3S) 0.001846114 - 1.151114706
307 O13 Ryd(4S) 0.000172708 - 1.790317456
308 O13 Ryd(5S) 0.000000223 - 49.156146645
309 O13 Val(2p) 1.751864801 - -0.463200466
310 O13 Ryd(3p) 0.003239511 - 0.638929893
311 O13 Ryd(4p) 0.000198859 - 0.966533956
312 O13 Ryd(5p) 0.000025127 - 4.916817527
313 O13 Val(2p) 1.354876795 - -0.442790607
314 O13 Ryd(3p) 0.001129197 - 0.621531317
315 O13 Ryd(4p) 0.000109832 - 0.663971671
316 O13 Ryd(5p) 0.000075228 - 5.109596414
317 O13 Val(2p) 1.424116668 - -0.452790213
318 O13 Ryd(3p) 0.001611521 - 0.511273307
319 O13 Ryd(4p) 0.000161782 - 0.735171945
320 O13 Ryd(5p) 0.000011669 - 4.768525647
321 O13 Ryd(3d) 0.004387183 - 1.889436798
322 O13 Ryd(4d) 0.000040281 - 6.811338164
323 O13 Ryd(3d) 0.000836453 - 1.525676894
324 O13 Ryd(4d) 0.000007925 - 6.544939421
325 O13 Ryd(3d) 0.003971661 - 1.749354064
326 O13 Ryd(4d) 0.000031981 - 6.715027482
327 O13 Ryd(3d) 0.003631126 - 1.848834739
328 O13 Ryd(4d) 0.000028575 - 6.795518615
329 O13 Ryd(3d) 0.002023811 - 1.624152013
330 O13 Ryd(4d) 0.000020408 - 6.622238521
331 H14 Val(1S) 0.646257464 - -0.180432855
332 H14 Ryd(2S) 0.000992222 - 0.746524877
333 H14 Ryd(3S) 0.000060192 - 1.795188905
334 H14 Ryd(2p) 0.000172530 - 2.062007192
335 H14 Ryd(2p) 0.000167082 - 2.089366558
336 H14 Ryd(2p) 0.000373704 - 2.641595612
337 H15 Val(1S) 0.735605314 - -0.123768784
338 H15 Ryd(2S) 0.000853011 - 1.138010593
339 H15 Ryd(3S) 0.000143683 - 1.475109037
340 H15 Ryd(2p) 0.000408350 - 2.679178192
341 H15 Ryd(2p) 0.000057750 - 2.377007907
342 H15 Ryd(2p) 0.000167313 - 1.829175106
343 H16 Val(1S) 0.743256120 - -0.126180047
344 H16 Ryd(2S) 0.000441953 - 1.027753335
345 H16 Ryd(3S) 0.000156000 - 1.674059948
346 H16 Ryd(2p) 0.000079764 - 2.395474428
347 H16 Ryd(2p) 0.000361476 - 2.686942663
348 H16 Ryd(2p) 0.000186255 - 1.768759615
349 H17 Val(1S) 0.764095782 - -0.154472919
350 H17 Ryd(2S) 0.000454811 - 1.304201504
351 H17 Ryd(3S) 0.000117724 - 1.391404515
352 H17 Ryd(2p) 0.000178240 - 2.501880237
353 H17 Ryd(2p) 0.000265356 - 2.571811937
354 H17 Ryd(2p) 0.000161095 - 1.779230448
355 H18 Val(1S) 0.587244161 - -0.092936782
356 H18 Ryd(3S) 0.000467100 - 1.684358879
357 H18 Ryd(2S) 0.000068640 - 1.296692735
358 H18 Ryd(2p) 0.000215620 - 2.384373025
359 H18 Ryd(2p) 0.000350407 - 2.564514392
360 H18 Ryd(2p) 0.000634128 - 1.914980877
361 O19 Cor(1S) 1.999737389 - -18.990641320
362 O19 Val(2S) 1.695334948 - -1.040768810
363 O19 Ryd(4S) 0.000471614 - 1.512105691
364 O19 Ryd(3S) 0.000118256 - 1.240389692
365 O19 Ryd(5S) 0.000000527 - 49.311306377
366 O19 Val(2p) 1.771704118 - -0.420857835
367 O19 Ryd(3p) 0.002584320 - 0.725683247
368 O19 Ryd(4p) 0.000217312 - 1.004306275
369 O19 Ryd(5p) 0.000017109 - 5.137413857
370 O19 Val(2p) 1.602644976 - -0.432547106
371 O19 Ryd(3p) 0.000807348 - 0.577519351
372 O19 Ryd(4p) 0.000101412 - 0.907814855
373 O19 Ryd(5p) 0.000056528 - 5.232776831
374 O19 Val(2p) 1.470908675 - -0.411626084
375 O19 Ryd(3p) 0.000869252 - 0.504809917
376 O19 Ryd(4p) 0.000138759 - 0.793123388
377 O19 Ryd(5p) 0.000025437 - 4.994616561
378 O19 Ryd(3d) 0.005195114 - 1.693175901
379 O19 Ryd(4d) 0.000031995 - 6.794784669
380 O19 Ryd(3d) 0.002503461 - 1.515294393
381 O19 Ryd(4d) 0.000025223 - 6.703387884
382 O19 Ryd(3d) 0.005636166 - 1.690248147
383 O19 Ryd(4d) 0.000021848 - 6.790947396
384 O19 Ryd(3d) 0.004606357 - 1.652820765
385 O19 Ryd(4d) 0.000051193 - 6.802235796
386 O19 Ryd(3d) 0.003430150 - 1.479536737
387 O19 Ryd(4d) 0.000016485 - 6.704769241
388 H20 Val(1S) 0.743436358 - -0.078676317
389 H20 Ryd(2S) 0.000588145 - 0.834023773
390 H20 Ryd(3S) 0.000088130 - 1.697235275
391 H20 Ryd(2p) 0.000131798 - 2.077356058
392 H20 Ryd(2p) 0.000217390 - 2.489786349
393 H20 Ryd(2p) 0.000140893 - 1.837294664
394 H21 Val(1S) 0.759051229 - -0.107788348
395 H21 Ryd(2S) 0.000553008 - 0.577264524
396 H21 Ryd(3S) 0.000132241 - 1.914501410
397 H21 Ryd(2p) 0.000134019 - 2.009933124
398 H21 Ryd(2p) 0.000169568 - 2.251451048
399 H21 Ryd(2p) 0.000139499 - 2.049073528
400 H22 Val(1S) 0.764363643 - -0.107649398
401 H22 Ryd(2S) 0.000644920 - 0.579353206
402 H22 Ryd(3S) 0.000128606 - 1.928746895
403 H22 Ryd(2p) 0.000108349 - 1.899326043
404 H22 Ryd(2p) 0.000105287 - 1.828708917
405 H22 Ryd(2p) 0.000214431 - 2.603940353

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(27.03%)p2.69(72.79%)d0.01(0.18%) 0.998581524 - -0.266955340
2 BD(1)C2(C1) 2s(38.51%)p1.60(61.46%)d0.00(0.03%) 1.030808395 - -0.294741014
3 BD(1)C1(H20) 1s(25.07%)p2.99(74.85%)d0.00(0.08%) 1.243081070 - -0.288975975
4 BD(1)H20(C1) 20s(99.98%)p0.00(0.02%) 0.743625977 - -0.077333744
5 BD(1)C1(H21) 1s(23.77%)p3.20(76.10%)d0.01(0.12%) 1.212593806 - -0.292341854
6 BD(1)H21(C1) 21s(99.98%)p0.00(0.02%) 0.759218802 - -0.106515385
7 BD(1)C1(H22) 1s(24.10%)p3.14(75.77%)d0.01(0.12%) 1.212439439 - -0.291689397
8 BD(1)H22(C1) 22s(99.98%)p0.00(0.02%) 0.764532582 - -0.106302855
9 BD(1)C2(N3) 2s(28.68%)p2.48(71.21%)d0.00(0.11%) 0.766749852 - -0.208853258
10 BD(1)N3(C2) 3s(35.49%)p1.81(64.38%)d0.00(0.13%) 1.313399703 - -0.526614208
11 BD(1)C2(O19) 2s(32.80%)p2.05(67.10%)d0.00(0.10%) 0.704870757 - -0.128532372
12 BD(1)O19(C2) 19s(41.74%)p1.38(57.72%)d0.01(0.54%) 1.304068937 - -0.646298727
13 BD(2)C2(O19) 2s(0.05%)p99.99(99.79%)d3.57(0.16%) 0.753946093 - -0.274076144
14 BD(2)O19(C2) 19s(0.02%)p99.99(99.56%)d16.88(0.41%) 1.443799787 - -0.402712412
15 BD(1)N3(C4) 3s(36.43%)p1.74(63.46%)d0.00(0.11%) 1.201565223 - -0.503996763
16 BD(1)C4(N3) 4s(29.46%)p2.39(70.47%)d0.00(0.08%) 0.815166922 - -0.258072194
17 BD(1)N3(H18) 3s(27.18%)p2.67(72.72%)d0.00(0.10%) 1.409388780 - -0.524912747
18 BD(1)H18(N3) 18s(99.94%)p0.00(0.06%) 0.587567960 - -0.087555514
19 BD(1)C4(C5) 4s(34.21%)p1.92(65.72%)d0.00(0.07%) 1.026472737 - -0.312407008
20 BD(1)C5(C4) 5s(35.32%)p1.83(64.56%)d0.00(0.12%) 0.974657331 - -0.290220992
21 BD(1)C4(C9) 4s(36.09%)p1.77(63.85%)d0.00(0.05%) 1.029236586 - -0.304357162
22 BD(1)C9(C4) 9s(35.90%)p1.78(63.95%)d0.00(0.15%) 0.966922967 - -0.268065605
23 BD(2)C4(C9) 4s(0.01%)p99.99(99.93%)d4.10(0.05%) 0.993379662 - -0.327372556
24 BD(2)C9(C4) 9s(0.19%)p99.99(99.68%)d0.66(0.13%) 0.798516150 - -0.318982453
25 BD(1)C5(C6) 5s(36.35%)p1.75(63.55%)d0.00(0.09%) 1.003025951 - -0.297641891
26 BD(1)C6(C5) 6s(33.93%)p1.94(65.95%)d0.00(0.12%) 0.991094134 - -0.290457472
27 BD(1)C5(H17) 5s(28.16%)p2.55(71.78%)d0.00(0.06%) 1.224819510 - -0.358394108
28 BD(1)H17(C5) 17s(99.96%)p0.00(0.04%) 0.764443478 - -0.152320703
29 BD(1)C6(C7) 6s(36.09%)p1.77(63.79%)d0.00(0.11%) 1.002280776 - -0.276851390
30 BD(1)C7(C6) 7s(37.24%)p1.68(62.64%)d0.00(0.11%) 0.992043581 - -0.269108742
31 BD(2)C6(C7) 6s(0.00%)p1.00(99.93%)d0.00(0.06%) 0.976196909 - -0.319138262
32 BD(2)C7(C6) 7s(0.04%)p99.99(99.87%)d2.35(0.09%) 0.805735583 - -0.322248262
33 BD(1)C6(H16) 6s(29.87%)p2.35(70.09%)d0.00(0.04%) 1.246211881 - -0.349871871
34 BD(1)H16(C6) 16s(99.96%)p0.00(0.04%) 0.743597084 - -0.123940655
35 BD(1)C7(C8) 7s(31.84%)p2.14(68.03%)d0.00(0.13%) 0.943871064 - -0.298534674
36 BD(1)C8(C7) 8s(31.88%)p2.13(68.05%)d0.00(0.07%) 1.051566030 - -0.353634285
37 BD(1)C7(H15) 7s(30.72%)p2.25(69.23%)d0.00(0.05%) 1.252197296 - -0.358606645
38 BD(1)H15(C7) 15s(99.95%)p0.00(0.05%) 0.735973338 - -0.121079908
39 BD(1)C8(C9) 8s(32.25%)p2.10(67.68%)d0.00(0.07%) 1.045626644 - -0.350303036
40 BD(1)C9(C8) 9s(32.48%)p2.07(67.39%)d0.00(0.12%) 0.950094599 - -0.296857044
41 BD(1)C8(N11) 8s(17.86%)p4.59(82.00%)d0.01(0.14%) 0.876723750 - -0.354612067
42 BD(1)N11(C8) 11s(30.02%)p2.33(69.94%)d0.00(0.05%) 1.262005168 - -0.591113308
43 BD(1)C8(H14) 8s(18.07%)p4.53(81.81%)d0.01(0.12%) 1.224827407 - -0.387767663
44 BD(1)H14(C8) 14s(99.96%)p0.00(0.04%) 0.646557317 - -0.178838086
45 BD(1)C9(H10) 9s(31.24%)p2.20(68.70%)d0.00(0.05%) 1.277704986 - -0.358213414
46 BD(1)H10(C9) 10s(99.95%)p0.00(0.05%) 0.704518770 - -0.095335469
47 BD(1)N11(O12) 11s(33.38%)p1.99(66.52%)d0.00(0.10%) 1.006736151 - -0.501670063
48 BD(1)O12(N11) 12s(24.63%)p3.04(74.92%)d0.02(0.45%) 1.056948346 - -0.519696191
49 BD(2)N11(O12) 11s(1.63%)p60.25(98.16%)d0.13(0.21%) 1.152543080 - -0.493680321
50 BD(2)O12(N11) 12s(0.76%)p99.99(98.90%)d0.45(0.34%) 1.412017003 - -0.456016159
51 BD(1)N11(O13) 11s(34.91%)p1.86(64.99%)d0.00(0.10%) 1.001737991 - -0.502385996
52 BD(1)O13(N11) 13s(24.99%)p2.98(74.55%)d0.02(0.45%) 1.055566940 - -0.521494628
53 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999257136 - -10.172925117
54 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999443697 - -10.321864892
55 CR(1)N3 s(100.00%)p0.00(0.00%) 1.999262590 - -14.357374086
56 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998979438 - -10.294590987
57 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999112812 - -10.281075641
58 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999134877 - -10.245248151
59 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999105941 - -10.267042718
60 CR(1)C8 s(100.00%)p0.00(0.00%) 1.998917104 - -10.307455828
61 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999016929 - -10.265912628
62 CR(1)N11 s(100.00%)p0.00(0.00%) 1.999566219 - -14.592596693
63 CR(1)O12 s(100.00%)p0.00(0.00%) 1.999777328 - -19.117850545
64 CR(1)O13 s(100.00%)p0.00(0.00%) 1.999775285 - -19.118364813
65 CR(1)O19 s(100.00%)p0.00(0.00%) 1.999735778 - -18.991979504
66 LP(1)N3 s(0.73%)p99.99(99.26%)d0.02(0.02%) 1.691225169 - -0.442102459
67 LP*(1)C5 s(0.01%)p99.99(99.90%)d8.82(0.09%) 0.773541986 - -0.329084239
68 LP(1)O12 s(74.28%)p0.35(25.68%)d0.00(0.04%) 1.977082389 - -0.976288261
69 LP(2)O12 s(0.36%)p99.99(99.41%)d0.65(0.23%) 1.851548781 - -0.471666033
70 LP(1)O13 s(74.12%)p0.35(25.84%)d0.00(0.04%) 1.977345189 - -0.975789903
71 LP(2)O13 s(0.34%)p99.99(99.43%)d0.69(0.23%) 1.844563724 - -0.471558875
72 LP(3)O13 s(0.58%)p99.99(99.09%)d0.57(0.33%) 1.410275938 - -0.456974967
73 LP(1)O19 s(58.14%)p0.72(41.75%)d0.00(0.11%) 1.976899674 - -0.841971157
74 LP(2)O19 s(0.05%)p99.99(99.63%)d6.01(0.31%) 1.838045734 - -0.416206324
75 RY*(1)C1 s(0.60%)p99.99(97.18%)d3.66(2.21%) 0.001739945 - 0.639243779
76 RY*(2)C1 s(22.09%)p1.96(43.32%)d1.57(34.59%) 0.000983652 - 0.950629929
77 RY*(3)C1 s(0.27%)p82.63(22.50%)d99.99(77.23%) 0.000451119 - 0.601293989
78 RY*(4)C1 s(1.39%)p29.31(40.83%)d41.47(57.78%) 0.000321446 - 0.875316059
79 RY*(5)C1 s(2.58%)p20.61(53.19%)d17.14(44.23%) 0.000251681 - 1.066759283
80 RY*(6)C1 s(20.94%)p3.25(68.07%)d0.52(10.99%) 0.000108368 - 2.410384687
81 RY*(7)C1 s(21.51%)p0.96(20.62%)d2.69(57.87%) 0.000063805 - 1.482835450
82 RY*(8)C1 s(27.67%)p2.08(57.61%)d0.53(14.72%) 0.000033719 - 0.755063034
83 RY*(9)C1 s(3.61%)p24.44(88.16%)d2.28(8.24%) 0.000002284 - 2.590122186
84 RY*(10)C1 s(19.82%)p3.18(62.98%)d0.87(17.20%) 0.000007855 - 0.588003638
85 RY*(11)C1 s(12.32%)p6.02(74.12%)d1.10(13.57%) 0.000005296 - 0.814128555
86 RY*(12)C1 s(0.82%)p99.99(86.15%)d15.88(13.03%) 0.000011612 - 0.666259212
87 RY*(13)C1 s(98.50%)p0.01(1.37%)d0.00(0.13%) 0.000000034 - 22.855350422
88 RY*(14)C1 s(1.29%)p7.54(9.74%)d68.86(88.97%) 0.000001968 - 3.097799618
89 RY*(15)C1 s(62.96%)p0.32(19.92%)d0.27(17.12%) 0.000006908 - 0.624750452
90 RY*(16)C1 s(0.15%)p99.99(21.38%)d99.99(78.46%) 0.000001869 - 2.726210082
91 RY*(17)C1 s(0.78%)p13.15(10.25%)d99.99(88.97%) 0.000003300 - 1.155478049
92 RY*(18)C1 s(0.04%)p28.81(1.27%)d99.99(98.68%) 0.000001409 - 3.176271767
93 RY*(19)C1 s(0.36%)p99.99(97.09%)d7.12(2.55%) 0.000000820 - 2.697097715
94 RY*(20)C1 s(2.12%)p0.89(1.89%)d45.29(95.99%) 0.000001252 - 3.317861054
95 RY*(21)C1 s(0.01%)p99.99(21.41%)d99.99(78.57%) 0.000004742 - 1.104564479
96 RY*(22)C1 s(0.17%)p8.55(1.44%)d99.99(98.39%) 0.000002236 - 3.155048591
97 RY*(1)C2 s(13.66%)p6.31(86.21%)d0.01(0.13%) 0.016288768 - 0.912061424
98 RY*(2)C2 s(2.32%)p34.58(80.20%)d7.54(17.48%) 0.005458058 - 1.462263452
99 RY*(3)C2 s(0.48%)p50.27(24.33%)d99.99(75.18%) 0.002406731 - 1.929627063
100 RY*(4)C2 s(7.62%)p3.96(30.18%)d8.17(62.21%) 0.001981826 - 2.375984626
101 RY*(5)C2 s(17.02%)p2.30(39.11%)d2.58(43.87%) 0.000920861 - 1.246854751
102 RY*(6)C2 s(11.90%)p2.44(29.06%)d4.96(59.04%) 0.000743757 - 1.822293424
103 RY*(7)C2 s(35.23%)p0.65(22.98%)d1.19(41.79%) 0.000464059 - 1.757312384
104 RY*(8)C2 s(12.74%)p5.94(75.63%)d0.91(11.63%) 0.000227397 - 1.455232896
105 RY*(9)C2 s(6.84%)p7.86(53.75%)d5.76(39.41%) 0.000193560 - 2.555419927
106 RY*(10)C2 s(70.96%)p0.31(22.14%)d0.10(6.90%) 0.000093513 - 2.968930225
107 RY*(11)C2 s(18.65%)p1.89(35.25%)d2.47(46.09%) 0.000036743 - 6.476811845
108 RY*(12)C2 s(14.32%)p3.85(55.18%)d2.13(30.51%) 0.000036073 - 3.258358056
109 RY*(13)C2 s(1.22%)p74.89(91.64%)d5.83(7.13%) 0.000002227 - 2.474524817
110 RY*(14)C2 s(2.01%)p2.70(5.43%)d46.08(92.56%) 0.000001985 - 3.271306826
111 RY*(15)C2 s(9.55%)p6.48(61.93%)d2.99(28.52%) 0.000005296 - 2.554996732
112 RY*(16)C2 s(0.59%)p2.13(1.26%)d99.99(98.16%) 0.000001547 - 2.796862318
113 RY*(17)C2 s(50.47%)p0.32(16.32%)d0.66(33.21%) 0.000001334 - 9.464976644
114 RY*(18)C2 s(4.29%)p0.34(1.46%)d21.99(94.25%) 0.000006056 - 2.555591346
115 RY*(19)C2 s(10.61%)p7.90(83.76%)d0.53(5.63%) 0.000007339 - 2.384338480
116 RY*(20)C2 s(0.54%)p0.89(0.48%)d99.99(98.98%) 0.000004145 - 3.037049058
117 RY*(21)C2 s(1.25%)p64.33(80.35%)d14.73(18.40%) 0.000003298 - 2.543204733
118 RY*(22)C2 s(7.70%)p0.49(3.80%)d11.49(88.50%) 0.000005335 - 3.165108705
119 RY*(1)N3 s(2.29%)p40.60(93.15%)d1.99(4.56%) 0.004510103 - 0.780497093
120 RY*(2)N3 s(5.51%)p16.03(88.25%)d1.13(6.24%) 0.003591381 - 0.629829701
121 RY*(3)N3 s(12.41%)p6.34(78.64%)d0.72(8.95%) 0.002287338 - 0.772481985
122 RY*(4)N3 s(7.43%)p9.81(72.88%)d2.65(19.69%) 0.000899370 - 1.055568834
123 RY*(5)N3 s(9.18%)p1.52(14.00%)d8.36(76.82%) 0.000670378 - 1.829893408
124 RY*(6)N3 s(9.77%)p7.60(74.21%)d1.64(16.02%) 0.000425663 - 1.326784741
125 RY*(7)N3 s(16.39%)p1.40(22.96%)d3.70(60.65%) 0.000349541 - 1.473731676
126 RY*(8)N3 s(8.68%)p3.47(30.13%)d7.05(61.19%) 0.000188816 - 1.141144571
127 RY*(9)N3 s(22.85%)p0.83(18.93%)d2.55(58.22%) 0.000185099 - 1.972081225
128 RY*(10)N3 s(4.82%)p6.51(31.38%)d13.24(63.80%) 0.000151508 - 1.351330289
129 RY*(11)N3 s(16.98%)p2.94(49.82%)d1.96(33.20%) 0.000092060 - 1.311099738
130 RY*(12)N3 s(3.31%)p6.28(20.78%)d22.93(75.91%) 0.000060480 - 1.608040696
131 RY*(13)N3 s(7.49%)p8.38(62.79%)d3.97(29.72%) 0.000046469 - 3.762447084
132 RY*(14)N3 s(51.90%)p0.45(23.14%)d0.48(24.96%) 0.000022554 - 2.096023072
133 RY*(15)N3 s(3.69%)p24.47(90.40%)d1.60(5.91%) 0.000010499 - 3.938247840
134 RY*(16)N3 s(5.38%)p1.42(7.62%)d16.16(86.99%) 0.000006873 - 3.394852729
135 RY*(17)N3 s(0.27%)p99.99(98.27%)d5.40(1.46%) 0.000002113 - 3.724603326
136 RY*(18)N3 s(2.22%)p1.15(2.55%)d42.95(95.23%) 0.000003759 - 4.351195424
137 RY*(19)N3 s(98.64%)p0.01(1.19%)d0.00(0.17%) 0.000000103 - 34.795824518
138 RY*(20)N3 s(7.39%)p1.40(10.33%)d11.13(82.28%) 0.000008780 - 4.201867409
139 RY*(21)N3 s(1.48%)p5.12(7.55%)d61.62(90.97%) 0.000007858 - 4.336250673
140 RY*(22)N3 s(2.10%)p0.57(1.20%)d46.04(96.70%) 0.000000824 - 4.596909295
141 RY*(1)C4 s(0.06%)p99.99(95.59%)d78.28(4.35%) 0.006670592 - 1.138716251
142 RY*(2)C4 s(0.63%)p99.99(89.07%)d16.33(10.30%) 0.004695537 - 1.137970627
143 RY*(3)C4 s(5.85%)p4.90(28.69%)d11.18(65.46%) 0.002111998 - 1.414974289
144 RY*(4)C4 s(49.82%)p0.14(6.98%)d0.87(43.21%) 0.000807582 - 1.556437033
145 RY*(5)C4 s(6.96%)p5.85(40.69%)d7.53(52.36%) 0.000748742 - 2.445801594
146 RY*(6)C4 s(1.56%)p24.70(38.43%)d38.57(60.01%) 0.000642557 - 1.922920814
147 RY*(7)C4 s(11.07%)p3.11(34.47%)d4.92(54.46%) 0.000516965 - 1.445828107
148 RY*(8)C4 s(20.20%)p0.95(19.09%)d3.00(60.70%) 0.000367274 - 1.288110491
149 RY*(9)C4 s(5.59%)p4.06(22.68%)d12.84(71.73%) 0.000231311 - 1.401325191
150 RY*(10)C4 s(1.87%)p15.02(28.04%)d37.54(70.09%) 0.000149732 - 2.200173455
151 RY*(11)C4 s(15.64%)p0.47(7.38%)d4.92(76.98%) 0.000123031 - 3.185397395
152 RY*(12)C4 s(6.41%)p6.76(43.36%)d7.83(50.22%) 0.000072800 - 2.314560979
153 RY*(13)C4 s(10.95%)p0.71(7.76%)d7.43(81.30%) 0.000080923 - 3.288626721
154 RY*(14)C4 s(41.92%)p0.70(29.53%)d0.68(28.56%) 0.000074109 - 1.635187866
155 RY*(15)C4 s(6.83%)p11.20(76.51%)d2.44(16.67%) 0.000038185 - 3.008206190
156 RY*(16)C4 s(6.04%)p12.91(77.99%)d2.65(15.97%) 0.000046401 - 1.349261204
157 RY*(17)C4 s(2.70%)p22.56(60.83%)d13.53(36.47%) 0.000018814 - 1.257470546
158 RY*(18)C4 s(0.71%)p39.79(28.30%)d99.78(70.98%) 0.000016334 - 2.455701352
159 RY*(19)C4 s(92.95%)p0.05(4.55%)d0.03(2.50%) 0.000011281 - 16.879368682
160 RY*(20)C4 s(5.61%)p12.52(70.26%)d4.30(24.12%) 0.000020442 - 2.511835008
161 RY*(21)C4 s(1.47%)p58.79(86.63%)d8.08(11.90%) 0.000003296 - 2.619312029
162 RY*(22)C4 s(5.40%)p0.59(3.21%)d16.92(91.39%) 0.000004793 - 3.063717913
163 RY*(1)C5 s(0.10%)p99.99(90.89%)d92.47(9.01%) 0.005784089 - 1.028548040
164 RY*(2)C5 s(0.12%)p99.99(97.33%)d22.22(2.56%) 0.001941902 - 0.976042166
165 RY*(3)C5 s(28.27%)p0.25(6.97%)d2.29(64.76%) 0.000827105 - 1.681767285
166 RY*(4)C5 s(6.96%)p5.66(39.41%)d7.71(53.63%) 0.000582124 - 1.427721683
167 RY*(5)C5 s(4.23%)p2.01(8.50%)d20.66(87.27%) 0.000459434 - 1.703119010
168 RY*(6)C5 s(23.71%)p2.23(52.79%)d0.99(23.49%) 0.000294034 - 0.671086196
169 RY*(7)C5 s(27.34%)p1.06(29.08%)d1.59(43.58%) 0.000173703 - 0.996093900
170 RY*(8)C5 s(31.75%)p0.90(28.67%)d1.25(39.58%) 0.000124179 - 2.461325043
171 RY*(9)C5 s(7.57%)p4.62(34.98%)d7.59(57.45%) 0.000086575 - 1.395029121
172 RY*(10)C5 s(4.64%)p6.71(31.14%)d13.84(64.22%) 0.000086779 - 1.609686930
173 RY*(11)C5 s(31.10%)p1.11(34.55%)d1.10(34.34%) 0.000054339 - 2.292845750
174 RY*(12)C5 s(7.24%)p8.70(62.98%)d4.11(29.78%) 0.000036125 - 3.142919043
175 RY*(13)C5 s(6.08%)p8.98(54.57%)d6.47(39.35%) 0.000032768 - 1.984744597
176 RY*(14)C5 s(17.71%)p0.37(6.48%)d4.28(75.81%) 0.000014319 - 2.267287795
177 RY*(15)C5 s(0.52%)p73.45(38.48%)d99.99(61.00%) 0.000022508 - 1.550673035
178 RY*(16)C5 s(1.37%)p50.81(69.49%)d21.31(29.14%) 0.000010823 - 2.915444513
179 RY*(17)C5 s(4.99%)p5.89(29.38%)d13.16(65.64%) 0.000005978 - 2.117275029
180 RY*(18)C5 s(3.05%)p7.48(22.84%)d24.26(74.11%) 0.000005454 - 2.681615620
181 RY*(19)C5 s(86.34%)p0.15(12.72%)d0.01(0.94%) 0.000001526 - 18.741705799
182 RY*(20)C5 s(0.48%)p99.99(96.71%)d5.84(2.81%) 0.000002144 - 2.510568643
183 RY*(21)C5 s(6.39%)p7.77(49.70%)d6.87(43.91%) 0.000006551 - 1.007035333
184 RY*(22)C5 s(0.20%)p12.85(2.53%)d99.99(97.27%) 0.000000934 - 3.228809361
185 RY*(1)C6 s(0.14%)p99.99(90.47%)d68.74(9.40%) 0.006477232 - 1.027910210
186 RY*(2)C6 s(0.04%)p99.99(99.56%)d9.82(0.40%) 0.002400688 - 1.067511502
187 RY*(3)C6 s(47.38%)p0.41(19.34%)d0.70(33.27%) 0.000644048 - 1.647445436
188 RY*(4)C6 s(19.63%)p1.56(30.65%)d2.53(49.72%) 0.000518122 - 1.792767224
189 RY*(5)C6 s(0.26%)p99.99(51.56%)d99.99(48.18%) 0.000431351 - 0.855243676
190 RY*(6)C6 s(2.63%)p16.67(43.93%)d20.28(53.43%) 0.000249122 - 1.296815258
191 RY*(7)C6 s(24.98%)p0.44(10.89%)d2.57(64.13%) 0.000214759 - 1.458148176
192 RY*(8)C6 s(1.90%)p12.07(22.92%)d39.60(75.18%) 0.000141112 - 1.297939621
193 RY*(9)C6 s(52.25%)p0.09(4.54%)d0.83(43.21%) 0.000116917 - 2.652808977
194 RY*(10)C6 s(8.28%)p2.93(24.29%)d8.15(67.44%) 0.000081226 - 1.519046552
195 RY*(11)C6 s(1.53%)p13.29(20.31%)d51.15(78.16%) 0.000044307 - 2.389176379
196 RY*(12)C6 s(4.54%)p0.91(4.13%)d20.12(91.33%) 0.000039350 - 2.487687344
197 RY*(13)C6 s(28.82%)p0.23(6.62%)d2.24(64.56%) 0.000010278 - 2.515964128
198 RY*(14)C6 s(1.04%)p71.71(74.31%)d23.79(24.66%) 0.000011909 - 2.242413350
199 RY*(15)C6 s(6.12%)p8.21(50.24%)d7.13(43.64%) 0.000018204 - 2.221941961
200 RY*(16)C6 s(2.56%)p25.04(64.09%)d13.03(33.35%) 0.000010106 - 0.715007363
201 RY*(17)C6 s(8.47%)p9.93(84.15%)d0.87(7.38%) 0.000011213 - 2.925996338
202 RY*(18)C6 s(0.25%)p6.53(1.64%)d99.99(98.11%) 0.000000147 - 3.170620373
203 RY*(19)C6 s(0.48%)p99.99(93.65%)d12.11(5.87%) 0.000004147 - 0.421454978
204 RY*(20)C6 s(0.11%)p99.99(96.81%)d27.04(3.07%) 0.000002878 - 2.508826927
205 RY*(21)C6 s(86.98%)p0.03(2.21%)d0.12(10.81%) 0.000003104 - 18.314847830
206 RY*(22)C6 s(1.73%)p2.28(3.94%)d54.60(94.34%) 0.000003877 - 3.309424047
207 RY*(1)C7 s(0.63%)p99.99(90.21%)d14.55(9.16%) 0.005152522 - 1.031217955
208 RY*(2)C7 s(0.98%)p96.76(94.42%)d4.72(4.60%) 0.003402674 - 0.662970410
209 RY*(3)C7 s(18.84%)p3.83(72.17%)d0.48(8.99%) 0.001876993 - 0.726374443
210 RY*(4)C7 s(16.45%)p3.54(58.30%)d1.53(25.24%) 0.000741204 - 1.072972272
211 RY*(5)C7 s(32.77%)p0.65(21.23%)d1.40(46.00%) 0.000532066 - 0.991492946
212 RY*(6)C7 s(1.04%)p13.90(14.39%)d81.70(84.57%) 0.000452361 - 1.475542669
213 RY*(7)C7 s(9.99%)p2.56(25.57%)d6.45(64.44%) 0.000285978 - 1.542718255
214 RY*(8)C7 s(31.83%)p0.71(22.65%)d1.43(45.52%) 0.000270727 - 2.306557302
215 RY*(9)C7 s(25.49%)p2.13(54.28%)d0.79(20.24%) 0.000154660 - 1.776862592
216 RY*(10)C7 s(12.31%)p2.29(28.17%)d4.84(59.53%) 0.000096078 - 1.659335790
217 RY*(11)C7 s(8.56%)p7.29(62.42%)d3.39(29.02%) 0.000052073 - 2.717490829
218 RY*(12)C7 s(12.76%)p1.57(19.98%)d5.27(67.26%) 0.000055483 - 1.786148319
219 RY*(13)C7 s(1.79%)p21.79(38.91%)d33.21(59.30%) 0.000054344 - 1.443257745
220 RY*(14)C7 s(1.23%)p11.45(14.11%)d68.73(84.66%) 0.000029895 - 2.195578859
221 RY*(15)C7 s(1.15%)p26.80(30.71%)d59.47(68.15%) 0.000014245 - 1.416282244
222 RY*(16)C7 s(0.54%)p5.13(2.79%)d99.99(96.67%) 0.000002135 - 3.087278755
223 RY*(17)C7 s(93.14%)p0.06(5.31%)d0.02(1.55%) 0.000001421 - 20.270867324
224 RY*(18)C7 s(0.27%)p99.99(92.51%)d26.74(7.22%) 0.000004806 - 2.536403850
225 RY*(19)C7 s(9.17%)p7.94(72.78%)d1.97(18.05%) 0.000010319 - 2.595241120
226 RY*(20)C7 s(10.87%)p3.03(32.95%)d5.17(56.19%) 0.000007283 - 2.503516757
227 RY*(21)C7 s(9.05%)p5.00(45.26%)d5.05(45.69%) 0.000009556 - 1.602217995
228 RY*(22)C7 s(1.32%)p0.84(1.11%)d74.18(97.58%) 0.000000760 - 3.225293732
229 RY*(1)C8 s(0.00%)p1.00(97.13%)d0.03(2.86%) 0.007325532 - 0.757342058
230 RY*(2)C8 s(0.72%)p99.99(93.47%)d8.04(5.80%) 0.005673939 - 0.707911987
231 RY*(3)C8 s(65.65%)p0.27(17.45%)d0.26(16.90%) 0.001830965 - 1.314279025
232 RY*(4)C8 s(6.74%)p5.46(36.80%)d8.37(56.45%) 0.001109473 - 0.949953769
233 RY*(5)C8 s(2.19%)p14.61(31.94%)d30.14(65.88%) 0.000791499 - 1.137939373
234 RY*(6)C8 s(2.73%)p4.09(11.15%)d31.56(86.12%) 0.000602333 - 1.261010463
235 RY*(7)C8 s(5.66%)p7.12(40.35%)d9.53(53.98%) 0.000449750 - 1.392558343
236 RY*(8)C8 s(1.42%)p9.10(12.93%)d60.29(85.65%) 0.000402259 - 1.842667628
237 RY*(9)C8 s(0.76%)p50.78(38.47%)d80.22(60.77%) 0.000396466 - 2.534615330
238 RY*(10)C8 s(20.11%)p0.73(14.66%)d3.24(65.22%) 0.000221423 - 2.811222899
239 RY*(11)C8 s(23.54%)p2.16(50.90%)d1.09(25.55%) 0.000130733 - 1.136100288
240 RY*(12)C8 s(25.76%)p0.80(20.70%)d2.08(53.54%) 0.000097394 - 2.014834665
241 RY*(13)C8 s(1.51%)p32.24(48.65%)d33.03(49.84%) 0.000105059 - 2.247488635
242 RY*(14)C8 s(0.82%)p77.65(63.59%)d43.46(35.59%) 0.000073524 - 1.549535189
243 RY*(15)C8 s(10.85%)p5.03(54.53%)d3.19(34.62%) 0.000040463 - 2.468721125
244 RY*(16)C8 s(2.30%)p17.57(40.36%)d24.96(57.34%) 0.000027059 - 2.217781665
245 RY*(17)C8 s(15.88%)p3.14(49.90%)d2.16(34.22%) 0.000006807 - 2.432071271
246 RY*(18)C8 s(0.09%)p99.99(34.33%)d99.99(65.58%) 0.000011227 - 2.605926073
247 RY*(19)C8 s(95.99%)p0.01(0.95%)d0.03(3.06%) 0.000001769 - 20.991862031
248 RY*(20)C8 s(7.94%)p6.92(55.00%)d4.66(37.05%) 0.000005487 - 1.462198522
249 RY*(21)C8 s(4.16%)p18.75(77.95%)d4.30(17.89%) 0.000006487 - 2.548407553
250 RY*(22)C8 s(5.11%)p1.81(9.23%)d16.76(85.66%) 0.000003991 - 3.057567860
251 RY*(1)C9 s(0.08%)p99.99(96.04%)d50.98(3.89%) 0.004729458 - 0.695194287
252 RY*(2)C9 s(0.13%)p99.99(92.56%)d56.26(7.31%) 0.004440928 - 0.909287271
253 RY*(3)C9 s(15.83%)p4.91(77.66%)d0.41(6.51%) 0.002038121 - 0.634214347
254 RY*(4)C9 s(52.31%)p0.37(19.18%)d0.55(28.52%) 0.000964381 - 0.987606255
255 RY*(5)C9 s(5.62%)p7.25(40.75%)d9.54(53.63%) 0.000692807 - 1.246480250
256 RY*(6)C9 s(7.12%)p5.45(38.77%)d7.60(54.12%) 0.000539536 - 1.175470997
257 RY*(7)C9 s(20.30%)p1.08(21.90%)d2.85(57.80%) 0.000454505 - 1.453962392
258 RY*(8)C9 s(1.37%)p16.75(22.99%)d55.12(75.64%) 0.000244930 - 2.145279520
259 RY*(9)C9 s(2.01%)p30.39(61.15%)d18.31(36.84%) 0.000233010 - 1.042605636
260 RY*(10)C9 s(9.86%)p4.07(40.15%)d5.07(49.99%) 0.000198294 - 2.052132464
261 RY*(11)C9 s(7.56%)p7.05(53.29%)d5.18(39.15%) 0.000110830 - 2.180956302
262 RY*(12)C9 s(39.17%)p0.77(30.16%)d0.78(30.67%) 0.000089245 - 2.019278477
263 RY*(13)C9 s(5.68%)p3.92(22.25%)d12.69(72.07%) 0.000073489 - 2.148734884
264 RY*(14)C9 s(1.46%)p28.71(42.06%)d38.55(56.48%) 0.000054477 - 2.401696663
265 RY*(15)C9 s(24.69%)p1.73(42.61%)d1.32(32.70%) 0.000040682 - 2.397018906
266 RY*(16)C9 s(1.89%)p12.10(22.85%)d39.86(75.26%) 0.000026813 - 2.423681832
267 RY*(17)C9 s(8.15%)p2.17(17.72%)d9.10(74.13%) 0.000034435 - 2.869511731
268 RY*(18)C9 s(1.66%)p3.02(5.00%)d56.38(93.35%) 0.000003520 - 2.902508427
269 RY*(19)C9 s(0.55%)p99.99(92.06%)d13.46(7.39%) 0.000005078 - 2.674108730
270 RY*(20)C9 s(89.74%)p0.10(9.04%)d0.01(1.22%) 0.000003740 - 19.825363204
271 RY*(21)C9 s(2.68%)p18.71(50.13%)d17.61(47.19%) 0.000011980 - 2.618251878
272 RY*(22)C9 s(2.34%)p0.84(1.97%)d40.94(95.69%) 0.000002737 - 3.235030240
273 RY*(1)H10 s(99.91%)p0.00(0.09%) 0.001762424 - 1.154329520
274 RY*(2)H10 s(49.04%)p1.04(50.96%) 0.000188642 - 1.692129591
275 RY*(3)H10 s(41.44%)p1.41(58.56%) 0.000165845 - 1.928807293
276 RY*(4)H10 s(8.45%)p10.84(91.55%) 0.000068082 - 2.439644925
277 RY*(5)H10 s(1.21%)p81.75(98.79%) 0.000042948 - 2.477790898
278 RY*(1)N11 s(0.00%)p1.00(97.25%)d0.03(2.74%) 0.018565639 - 0.856589496
279 RY*(2)N11 s(8.77%)p6.23(54.67%)d4.17(36.56%) 0.009228320 - 1.129724020
280 RY*(3)N11 s(0.01%)p1.00(0.83%)d99.99(99.16%) 0.007370589 - 1.733568632
281 RY*(4)N11 s(30.38%)p0.99(29.95%)d1.31(39.66%) 0.003754411 - 1.533763572
282 RY*(5)N11 s(0.06%)p47.33(3.05%)d99.99(96.89%) 0.003316753 - 2.229695707
283 RY*(6)N11 s(2.76%)p27.43(75.59%)d7.86(21.66%) 0.001958304 - 0.658155507
284 RY*(7)N11 s(56.47%)p0.57(32.06%)d0.20(11.47%) 0.000530427 - 1.441489232
285 RY*(8)N11 s(2.11%)p8.57(18.06%)d37.87(79.83%) 0.000161093 - 1.402143612
286 RY*(9)N11 s(0.63%)p99.99(84.90%)d23.15(14.47%) 0.000112513 - 1.649266671
287 RY*(10)N11 s(4.06%)p11.48(46.58%)d12.16(49.36%) 0.000039665 - 1.455654590
288 RY*(11)N11 s(0.90%)p18.88(17.07%)d90.71(82.02%) 0.000048393 - 4.001725980
289 RY*(12)N11 s(59.41%)p0.29(16.95%)d0.40(23.64%) 0.000032217 - 2.254319557
290 RY*(13)N11 s(1.53%)p58.97(90.48%)d5.21(7.99%) 0.000003082 - 3.754743224
291 RY*(14)N11 s(0.36%)p3.49(1.27%)d99.99(98.37%) 0.000005515 - 4.552187315
292 RY*(15)N11 s(1.49%)p63.15(93.89%)d3.11(4.62%) 0.000002776 - 3.718702367
293 RY*(16)N11 s(0.32%)p6.24(2.01%)d99.99(97.67%) 0.000004890 - 4.422106079
294 RY*(17)N11 s(98.59%)p0.00(0.28%)d0.01(1.14%) 0.000000531 - 33.686933477
295 RY*(18)N11 s(2.58%)p2.04(5.26%)d35.67(92.16%) 0.000004030 - 4.366112001
296 RY*(19)N11 s(3.49%)p26.93(94.08%)d0.69(2.42%) 0.000002441 - 0.443616298
297 RY*(20)N11 s(0.53%)p99.99(95.84%)d6.82(3.63%) 0.000002380 - 3.545418806
298 RY*(21)N11 s(9.11%)p4.06(37.01%)d5.91(53.88%) 0.000008686 - 1.373771925
299 RY*(22)N11 s(16.49%)p0.20(3.31%)d4.86(80.20%) 0.000003793 - 4.061577380
300 RY*(1)O12 s(12.48%)p6.81(85.00%)d0.20(2.53%) 0.003305478 - 0.661035035
301 RY*(2)O12 s(0.58%)p99.99(94.96%)d7.69(4.46%) 0.001947178 - 0.775836302
302 RY*(3)O12 s(47.07%)p0.81(38.13%)d0.31(14.80%) 0.000621453 - 0.957550001
303 RY*(4)O12 s(44.92%)p0.64(28.70%)d0.59(26.38%) 0.000224295 - 1.831565339
304 RY*(5)O12 s(12.45%)p4.51(56.14%)d2.52(31.41%) 0.000138168 - 1.058450050
305 RY*(6)O12 s(16.87%)p3.83(64.70%)d1.09(18.43%) 0.000096874 - 1.391347489
306 RY*(7)O12 s(7.89%)p2.87(22.65%)d8.80(69.46%) 0.000065797 - 2.356444378
307 RY*(8)O12 s(1.31%)p21.05(27.60%)d54.20(71.08%) 0.000024191 - 2.272841678
308 RY*(9)O12 s(11.99%)p6.79(81.44%)d0.55(6.56%) 0.000016113 - 1.056392087
309 RY*(10)O12 s(1.78%)p52.59(93.41%)d2.71(4.81%) 0.000010539 - 0.753853248
310 RY*(11)O12 s(9.33%)p2.38(22.24%)d7.33(68.42%) 0.000010652 - 1.631639122
311 RY*(12)O12 s(9.18%)p0.98(9.02%)d8.91(81.80%) 0.000017396 - 1.730630262
312 RY*(13)O12 s(99.82%)p0.00(0.12%)d0.00(0.05%) 0.000000017 - 49.190890321
313 RY*(14)O12 s(1.25%)p4.37(5.45%)d74.85(93.30%) 0.000000866 - 6.246671313
314 RY*(15)O12 s(2.35%)p3.24(7.62%)d38.25(90.03%) 0.000002516 - 1.812895689
315 RY*(16)O12 s(0.82%)p2.77(2.27%)d99.99(96.91%) 0.000000190 - 6.476441021
316 RY*(17)O12 s(13.86%)p5.02(69.62%)d1.19(16.51%) 0.000002680 - 4.344799403
317 RY*(18)O12 s(0.05%)p27.34(1.38%)d99.99(98.57%) 0.000000117 - 6.473690995
318 RY*(19)O12 s(5.32%)p16.44(87.51%)d1.35(7.17%) 0.000001389 - 4.384507379
319 RY*(20)O12 s(0.31%)p11.51(3.54%)d99.99(96.15%) 0.000001436 - 6.439842183
320 RY*(21)O12 s(0.24%)p99.99(98.53%)d5.12(1.23%) 0.000000394 - 4.703389500
321 RY*(22)O12 s(0.07%)p14.42(1.07%)d99.99(98.86%) 0.000000206 - 6.559144593
322 RY*(1)O13 s(14.94%)p5.52(82.54%)d0.17(2.51%) 0.003449316 - 0.663007060
323 RY*(2)O13 s(0.56%)p99.99(95.02%)d7.90(4.42%) 0.001658854 - 0.766101222
324 RY*(3)O13 s(48.96%)p0.75(36.56%)d0.30(14.47%) 0.000606144 - 0.991201216
325 RY*(4)O13 s(49.21%)p0.62(30.67%)d0.41(20.12%) 0.000218244 - 1.803450459
326 RY*(5)O13 s(6.93%)p9.08(62.92%)d4.35(30.15%) 0.000151046 - 1.080233785
327 RY*(6)O13 s(16.72%)p3.71(62.01%)d1.27(21.27%) 0.000111723 - 1.258209382
328 RY*(7)O13 s(7.36%)p3.53(25.99%)d9.06(66.65%) 0.000060497 - 2.621766024
329 RY*(8)O13 s(0.35%)p99.99(88.50%)d32.20(11.15%) 0.000018816 - 0.981217973
330 RY*(9)O13 s(11.07%)p2.50(27.68%)d5.53(61.25%) 0.000023311 - 1.952755525
331 RY*(10)O13 s(0.41%)p71.19(29.08%)d99.99(70.51%) 0.000021312 - 2.431310405
332 RY*(11)O13 s(7.24%)p12.25(88.71%)d0.56(4.05%) 0.000020540 - 0.998628346
333 RY*(12)O13 s(3.44%)p2.45(8.41%)d25.65(88.16%) 0.000012360 - 1.809815780
334 RY*(13)O13 s(99.84%)p0.00(0.08%)d0.00(0.08%) 0.000000025 - 49.157884671
335 RY*(14)O13 s(0.88%)p3.94(3.48%)d99.99(95.64%) 0.000000214 - 6.466980572
336 RY*(15)O13 s(14.05%)p5.36(75.28%)d0.76(10.68%) 0.000001159 - 3.868212861
337 RY*(16)O13 s(0.01%)p68.13(1.02%)d99.99(98.97%) 0.000000065 - 6.375780605
338 RY*(17)O13 s(3.68%)p2.23(8.20%)d23.93(88.12%) 0.000000523 - 1.958672992
339 RY*(18)O13 s(0.43%)p4.95(2.15%)d99.99(97.42%) 0.000000580 - 6.503461917
340 RY*(19)O13 s(11.04%)p6.34(70.04%)d1.71(18.92%) 0.000000724 - 4.157868891
341 RY*(20)O13 s(1.78%)p4.18(7.45%)d50.93(90.77%) 0.000000825 - 6.137989145
342 RY*(21)O13 s(1.01%)p93.20(94.23%)d4.71(4.76%) 0.000000284 - 4.588017691
343 RY*(22)O13 s(0.04%)p27.89(1.08%)d99.99(98.89%) 0.000000090 - 6.575328241
344 RY*(1)H14 s(95.38%)p0.05(4.62%) 0.001037880 - 0.825274341
345 RY*(2)H14 s(0.04%)p99.99(99.96%) 0.000209134 - 2.071814012
346 RY*(3)H14 s(5.89%)p15.97(94.11%) 0.000123411 - 2.229031075
347 RY*(4)H14 s(84.25%)p0.19(15.75%) 0.000059297 - 2.031823983
348 RY*(5)H14 s(14.48%)p5.91(85.52%) 0.000036155 - 2.175144965
349 RY*(1)H15 s(98.83%)p0.01(1.17%) 0.000864681 - 1.158186438
350 RY*(2)H15 s(49.18%)p1.03(50.82%) 0.000179052 - 1.881214021
351 RY*(3)H15 s(32.31%)p2.09(67.69%) 0.000153590 - 1.808035387
352 RY*(4)H15 s(1.68%)p58.43(98.32%) 0.000033470 - 2.374976461
353 RY*(5)H15 s(18.05%)p4.54(81.95%) 0.000031290 - 2.273379651
354 RY*(1)H16 s(98.23%)p0.02(1.77%) 0.000449587 - 1.105083391
355 RY*(2)H16 s(0.04%)p99.99(99.96%) 0.000192374 - 1.739583088
356 RY*(3)H16 s(90.20%)p0.11(9.80%) 0.000170648 - 1.923470621
357 RY*(4)H16 s(10.06%)p8.94(89.94%) 0.000033657 - 2.410399408
358 RY*(5)H16 s(1.52%)p64.90(98.48%) 0.000038218 - 2.372214089
359 RY*(1)H17 s(99.95%)p0.00(0.05%) 0.000455978 - 1.306312994
360 RY*(2)H17 s(7.27%)p12.76(92.73%) 0.000152002 - 1.713698008
361 RY*(3)H17 s(71.22%)p0.40(28.78%) 0.000135195 - 1.905331097
362 RY*(4)H17 s(14.50%)p5.89(85.50%) 0.000047917 - 2.279938405
363 RY*(5)H17 s(7.10%)p13.07(92.90%) 0.000038439 - 2.341095920
364 RY*(1)H18 s(1.20%)p82.28(98.80%) 0.000693822 - 1.782620082
365 RY*(2)H18 s(97.17%)p0.03(2.83%) 0.000479881 - 1.671579193
366 RY*(3)H18 s(14.22%)p6.03(85.78%) 0.000145422 - 2.262503003
367 RY*(4)H18 s(61.95%)p0.61(38.05%) 0.000063829 - 1.966912633
368 RY*(5)H18 s(25.51%)p2.92(74.49%) 0.000029142 - 2.155923729
369 RY*(1)O19 s(0.31%)p99.99(97.13%)d8.11(2.55%) 0.002491822 - 0.925975776
370 RY*(2)O19 s(1.02%)p92.02(93.57%)d5.33(5.42%) 0.001090199 - 0.550691795
371 RY*(3)O19 s(58.95%)p0.59(34.66%)d0.11(6.39%) 0.000391523 - 1.154377226
372 RY*(4)O19 s(17.94%)p3.11(55.83%)d1.46(26.23%) 0.000250527 - 1.053283380
373 RY*(5)O19 s(2.93%)p15.03(43.97%)d18.15(53.10%) 0.000158993 - 1.925288482
374 RY*(6)O19 s(7.89%)p1.68(13.27%)d9.99(78.84%) 0.000093260 - 1.862881183
375 RY*(7)O19 s(6.10%)p1.25(7.65%)d14.13(86.24%) 0.000067979 - 1.860330344
376 RY*(8)O19 s(33.41%)p1.33(44.55%)d0.66(22.04%) 0.000071392 - 1.317772118
377 RY*(9)O19 s(8.20%)p3.50(28.71%)d7.70(63.10%) 0.000033933 - 2.773506569
378 RY*(10)O19 s(11.57%)p7.37(85.30%)d0.27(3.12%) 0.000028229 - 2.082278296
379 RY*(11)O19 s(2.52%)p37.36(94.25%)d1.28(3.22%) 0.000004792 - 1.222897717
380 RY*(12)O19 s(0.09%)p99.99(95.27%)d48.79(4.63%) 0.000000591 - 4.656335791
381 RY*(13)O19 s(40.16%)p0.70(27.95%)d0.79(31.89%) 0.000010584 - 1.157286306
382 RY*(14)O19 s(0.61%)p2.23(1.36%)d99.99(98.03%) 0.000000699 - 6.524540571
383 RY*(15)O19 s(99.79%)p0.00(0.16%)d0.00(0.05%) 0.000000037 - 49.289614302
384 RY*(16)O19 s(0.06%)p12.20(0.76%)d99.99(99.17%) 0.000000469 - 6.422555897
385 RY*(17)O19 s(2.79%)p26.71(74.47%)d8.16(22.75%) 0.000002890 - 3.719905653
386 RY*(18)O19 s(0.88%)p1.48(1.30%)d99.99(97.83%) 0.000000424 - 6.308660854
387 RY*(19)O19 s(1.89%)p48.95(92.66%)d2.88(5.45%) 0.000003765 - 4.756137192
388 RY*(20)O19 s(1.31%)p2.06(2.70%)d73.27(95.99%) 0.000001769 - 6.080584115
389 RY*(21)O19 s(1.61%)p2.22(3.57%)d58.92(94.82%) 0.000001682 - 1.536382609
390 RY*(22)O19 s(0.02%)p99.99(2.21%)d99.99(97.77%) 0.000000501 - 6.590507763
391 RY*(1)H20 s(94.99%)p0.05(5.01%) 0.000615725 - 0.905020710
392 RY*(2)H20 s(1.14%)p86.44(98.86%) 0.000132433 - 1.782197611
393 RY*(3)H20 s(47.53%)p1.10(52.47%) 0.000114525 - 1.986802775
394 RY*(4)H20 s(33.23%)p2.01(66.77%) 0.000091406 - 2.079504364
395 RY*(5)H20 s(23.13%)p3.32(76.87%) 0.000022647 - 2.180828086
396 RY*(1)H21 s(92.69%)p0.08(7.31%) 0.000594416 - 0.752614645
397 RY*(2)H21 s(68.52%)p0.46(31.48%) 0.000153593 - 1.905628293
398 RY*(3)H21 s(3.65%)p26.42(96.35%) 0.000106869 - 1.850678630
399 RY*(4)H21 s(27.60%)p2.62(72.40%) 0.000086171 - 1.908016754
400 RY*(5)H21 s(7.56%)p12.23(92.44%) 0.000019711 - 2.384012351
401 RY*(1)H22 s(95.37%)p0.05(4.63%) 0.000675079 - 0.709569250
402 RY*(2)H22 s(67.16%)p0.49(32.84%) 0.000154054 - 1.903243426
403 RY*(3)H22 s(3.55%)p27.16(96.45%) 0.000101365 - 1.855554301
404 RY*(4)H22 s(29.40%)p2.40(70.60%) 0.000073933 - 1.854965762
405 RY*(5)H22 s(4.54%)p21.01(95.46%) 0.000028223 - 2.515396132

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 2875, 2876 1.982854470 - -0.802939365
2 BD(1)C1-H20 2877, 2878 1.983932431 - -0.642824608
3 BD(1)C1-H21 2879, 2880 1.966959030 - -0.649378893
4 BD(1)C1-H22 2881, 2882 1.972223620 - -0.651132624
5 BD(1)C2-N3 2883, 2884 1.987002111 - -0.965846707
6 BD(1)C2-O19 2885, 2886 1.994400599 - -1.241269277
7 BD(2)C2-O19 2887, 2888 1.985820089 - -0.534658808
8 BD(1)N3-C4 2889, 2890 1.986800189 - -1.008902854
9 BD(1)N3-H18 2891, 2892 1.983413970 - -0.838594512
10 BD(1)C4-C5 2893, 2894 1.977073160 - -0.918269842
11 BD(1)C4-C9 2895, 2896 1.973264116 - -0.929672258
12 BD(2)C4-C9 2897, 2898 1.574567320 - -0.468629696
13 BD(1)C5-C6 2899, 2900 1.980715764 - -0.915616857
14 BD(1)C5-H17 2901, 2902 1.978692906 - -0.735250800
15 BD(1)C6-C7 2903, 2904 1.980328181 - -0.939969604
16 BD(2)C6-C7 2905, 2906 1.659049708 - -0.470328304
17 BD(1)C6-H16 2907, 2908 1.975719360 - -0.715241330
18 BD(1)C7-C8 2909, 2910 1.973713177 - -0.887316355
19 BD(1)C7-H15 2911, 2912 1.976289306 - -0.727391217
20 BD(1)C8-C9 2913, 2914 1.976271521 - -0.890825899
21 BD(1)C8-N11 2915, 2916 1.956876063 - -0.902649227
22 BD(1)C8-H14 2917, 2918 1.856089308 - -0.705094799
23 BD(1)C9-H10 2919, 2920 1.969630474 - -0.718982302
24 BD(1)N11-O12 2921, 2922 1.994089566 - -1.282763692
25 BD(2)N11-O12 2923, 2924 1.991692500 - -0.658896360
26 BD(1)N11-O13 2925, 2926 1.993026194 - -1.296955284
27 CR(1)C1 2927 1.999257136 - -10.172925117
28 CR(1)C2 2928 1.999443697 - -10.321864892
29 CR(1)N3 2929 1.999262590 - -14.357374086
30 CR(1)C4 2930 1.998979438 - -10.294590987
31 CR(1)C5 2931 1.999112812 - -10.281075641
32 CR(1)C6 2932 1.999134877 - -10.245248151
33 CR(1)C7 2933 1.999105941 - -10.267042718
34 CR(1)C8 2934 1.998917104 - -10.307455828
35 CR(1)C9 2935 1.999016929 - -10.265912628
36 CR(1)N11 2936 1.999566219 - -14.592596693
37 CR(1)O12 2937 1.999777328 - -19.117850545
38 CR(1)O13 2938 1.999775285 - -19.118364813
39 CR(1)O19 2939 1.999735778 - -18.991979504
40 LP(1)N3 2940 1.691225169 - -0.442102459
41 LP*(1)C5 2941 0.773541986 - -0.329084239
42 LP(1)O12 2942 1.977082389 - -0.976288261
43 LP(2)O12 2943 1.851548781 - -0.471666033
44 LP(1)O13 2944 1.977345189 - -0.975789903
45 LP(2)O13 2945 1.844563724 - -0.471558875
46 LP(3)O13 2946 1.410275938 - -0.456974967
47 LP(1)O19 2947 1.976899674 - -0.841971157
48 LP(2)O19 2948 1.838045734 - -0.416206324
49 RY*(1)C1 2949 0.001739945 - 0.639243779
50 RY*(2)C1 2950 0.000983652 - 0.950629929
51 RY*(3)C1 2951 0.000451119 - 0.601293989
52 RY*(4)C1 2952 0.000321446 - 0.875316059
53 RY*(5)C1 2953 0.000251681 - 1.066759283
54 RY*(6)C1 2954 0.000108368 - 2.410384687
55 RY*(7)C1 2955 0.000063805 - 1.482835450
56 RY*(8)C1 2956 0.000033719 - 0.755063034
57 RY*(9)C1 2957 0.000002284 - 2.590122186
58 RY*(10)C1 2958 0.000007855 - 0.588003638
59 RY*(11)C1 2959 0.000005296 - 0.814128555
60 RY*(12)C1 2960 0.000011612 - 0.666259212
61 RY*(13)C1 2961 0.000000034 - 22.855350422
62 RY*(14)C1 2962 0.000001968 - 3.097799618
63 RY*(15)C1 2963 0.000006908 - 0.624750452
64 RY*(16)C1 2964 0.000001869 - 2.726210082
65 RY*(17)C1 2965 0.000003300 - 1.155478049
66 RY*(18)C1 2966 0.000001409 - 3.176271767
67 RY*(19)C1 2967 0.000000820 - 2.697097715
68 RY*(20)C1 2968 0.000001252 - 3.317861054
69 RY*(21)C1 2969 0.000004742 - 1.104564479
70 RY*(22)C1 2970 0.000002236 - 3.155048591
71 RY*(1)C2 2971 0.016288768 - 0.912061424
72 RY*(2)C2 2972 0.005458058 - 1.462263452
73 RY*(3)C2 2973 0.002406731 - 1.929627063
74 RY*(4)C2 2974 0.001981826 - 2.375984626
75 RY*(5)C2 2975 0.000920861 - 1.246854751
76 RY*(6)C2 2976 0.000743757 - 1.822293424
77 RY*(7)C2 2977 0.000464059 - 1.757312384
78 RY*(8)C2 2978 0.000227397 - 1.455232896
79 RY*(9)C2 2979 0.000193560 - 2.555419927
80 RY*(10)C2 2980 0.000093513 - 2.968930225
81 RY*(11)C2 2981 0.000036743 - 6.476811845
82 RY*(12)C2 2982 0.000036073 - 3.258358056
83 RY*(13)C2 2983 0.000002227 - 2.474524817
84 RY*(14)C2 2984 0.000001985 - 3.271306826
85 RY*(15)C2 2985 0.000005296 - 2.554996732
86 RY*(16)C2 2986 0.000001547 - 2.796862318
87 RY*(17)C2 2987 0.000001334 - 9.464976644
88 RY*(18)C2 2988 0.000006056 - 2.555591346
89 RY*(19)C2 2989 0.000007339 - 2.384338480
90 RY*(20)C2 2990 0.000004145 - 3.037049058
91 RY*(21)C2 2991 0.000003298 - 2.543204733
92 RY*(22)C2 2992 0.000005335 - 3.165108705
93 RY*(1)N3 2993 0.004510103 - 0.780497093
94 RY*(2)N3 2994 0.003591381 - 0.629829701
95 RY*(3)N3 2995 0.002287338 - 0.772481985
96 RY*(4)N3 2996 0.000899370 - 1.055568834
97 RY*(5)N3 2997 0.000670378 - 1.829893408
98 RY*(6)N3 2998 0.000425663 - 1.326784741
99 RY*(7)N3 2999 0.000349541 - 1.473731676
100 RY*(8)N3 3000 0.000188816 - 1.141144571
101 RY*(9)N3 3001 0.000185099 - 1.972081225
102 RY*(10)N3 3002 0.000151508 - 1.351330289
103 RY*(11)N3 3003 0.000092060 - 1.311099738
104 RY*(12)N3 3004 0.000060480 - 1.608040696
105 RY*(13)N3 3005 0.000046469 - 3.762447084
106 RY*(14)N3 3006 0.000022554 - 2.096023072
107 RY*(15)N3 3007 0.000010499 - 3.938247840
108 RY*(16)N3 3008 0.000006873 - 3.394852729
109 RY*(17)N3 3009 0.000002113 - 3.724603326
110 RY*(18)N3 3010 0.000003759 - 4.351195424
111 RY*(19)N3 3011 0.000000103 - 34.795824518
112 RY*(20)N3 3012 0.000008780 - 4.201867409
113 RY*(21)N3 3013 0.000007858 - 4.336250673
114 RY*(22)N3 3014 0.000000824 - 4.596909295
115 RY*(1)C4 3015 0.006670592 - 1.138716251
116 RY*(2)C4 3016 0.004695537 - 1.137970627
117 RY*(3)C4 3017 0.002111998 - 1.414974289
118 RY*(4)C4 3018 0.000807582 - 1.556437033
119 RY*(5)C4 3019 0.000748742 - 2.445801594
120 RY*(6)C4 3020 0.000642557 - 1.922920814
121 RY*(7)C4 3021 0.000516965 - 1.445828107
122 RY*(8)C4 3022 0.000367274 - 1.288110491
123 RY*(9)C4 3023 0.000231311 - 1.401325191
124 RY*(10)C4 3024 0.000149732 - 2.200173455
125 RY*(11)C4 3025 0.000123031 - 3.185397395
126 RY*(12)C4 3026 0.000072800 - 2.314560979
127 RY*(13)C4 3027 0.000080923 - 3.288626721
128 RY*(14)C4 3028 0.000074109 - 1.635187866
129 RY*(15)C4 3029 0.000038185 - 3.008206190
130 RY*(16)C4 3030 0.000046401 - 1.349261204
131 RY*(17)C4 3031 0.000018814 - 1.257470546
132 RY*(18)C4 3032 0.000016334 - 2.455701352
133 RY*(19)C4 3033 0.000011281 - 16.879368682
134 RY*(20)C4 3034 0.000020442 - 2.511835008
135 RY*(21)C4 3035 0.000003296 - 2.619312029
136 RY*(22)C4 3036 0.000004793 - 3.063717913
137 RY*(1)C5 3037 0.005784089 - 1.028548040
138 RY*(2)C5 3038 0.001941902 - 0.976042166
139 RY*(3)C5 3039 0.000827105 - 1.681767285
140 RY*(4)C5 3040 0.000582124 - 1.427721683
141 RY*(5)C5 3041 0.000459434 - 1.703119010
142 RY*(6)C5 3042 0.000294034 - 0.671086196
143 RY*(7)C5 3043 0.000173703 - 0.996093900
144 RY*(8)C5 3044 0.000124179 - 2.461325043
145 RY*(9)C5 3045 0.000086575 - 1.395029121
146 RY*(10)C5 3046 0.000086779 - 1.609686930
147 RY*(11)C5 3047 0.000054339 - 2.292845750
148 RY*(12)C5 3048 0.000036125 - 3.142919043
149 RY*(13)C5 3049 0.000032768 - 1.984744597
150 RY*(14)C5 3050 0.000014319 - 2.267287795
151 RY*(15)C5 3051 0.000022508 - 1.550673035
152 RY*(16)C5 3052 0.000010823 - 2.915444513
153 RY*(17)C5 3053 0.000005978 - 2.117275029
154 RY*(18)C5 3054 0.000005454 - 2.681615620
155 RY*(19)C5 3055 0.000001526 - 18.741705799
156 RY*(20)C5 3056 0.000002144 - 2.510568643
157 RY*(21)C5 3057 0.000006551 - 1.007035333
158 RY*(22)C5 3058 0.000000934 - 3.228809361
159 RY*(1)C6 3059 0.006477232 - 1.027910210
160 RY*(2)C6 3060 0.002400688 - 1.067511502
161 RY*(3)C6 3061 0.000644048 - 1.647445436
162 RY*(4)C6 3062 0.000518122 - 1.792767224
163 RY*(5)C6 3063 0.000431351 - 0.855243676
164 RY*(6)C6 3064 0.000249122 - 1.296815258
165 RY*(7)C6 3065 0.000214759 - 1.458148176
166 RY*(8)C6 3066 0.000141112 - 1.297939621
167 RY*(9)C6 3067 0.000116917 - 2.652808977
168 RY*(10)C6 3068 0.000081226 - 1.519046552
169 RY*(11)C6 3069 0.000044307 - 2.389176379
170 RY*(12)C6 3070 0.000039350 - 2.487687344
171 RY*(13)C6 3071 0.000010278 - 2.515964128
172 RY*(14)C6 3072 0.000011909 - 2.242413350
173 RY*(15)C6 3073 0.000018204 - 2.221941961
174 RY*(16)C6 3074 0.000010106 - 0.715007363
175 RY*(17)C6 3075 0.000011213 - 2.925996338
176 RY*(18)C6 3076 0.000000147 - 3.170620373
177 RY*(19)C6 3077 0.000004147 - 0.421454978
178 RY*(20)C6 3078 0.000002878 - 2.508826927
179 RY*(21)C6 3079 0.000003104 - 18.314847830
180 RY*(22)C6 3080 0.000003877 - 3.309424047
181 RY*(1)C7 3081 0.005152522 - 1.031217955
182 RY*(2)C7 3082 0.003402674 - 0.662970410
183 RY*(3)C7 3083 0.001876993 - 0.726374443
184 RY*(4)C7 3084 0.000741204 - 1.072972272
185 RY*(5)C7 3085 0.000532066 - 0.991492946
186 RY*(6)C7 3086 0.000452361 - 1.475542669
187 RY*(7)C7 3087 0.000285978 - 1.542718255
188 RY*(8)C7 3088 0.000270727 - 2.306557302
189 RY*(9)C7 3089 0.000154660 - 1.776862592
190 RY*(10)C7 3090 0.000096078 - 1.659335790
191 RY*(11)C7 3091 0.000052073 - 2.717490829
192 RY*(12)C7 3092 0.000055483 - 1.786148319
193 RY*(13)C7 3093 0.000054344 - 1.443257745
194 RY*(14)C7 3094 0.000029895 - 2.195578859
195 RY*(15)C7 3095 0.000014245 - 1.416282244
196 RY*(16)C7 3096 0.000002135 - 3.087278755
197 RY*(17)C7 3097 0.000001421 - 20.270867324
198 RY*(18)C7 3098 0.000004806 - 2.536403850
199 RY*(19)C7 3099 0.000010319 - 2.595241120
200 RY*(20)C7 3100 0.000007283 - 2.503516757
201 RY*(21)C7 3101 0.000009556 - 1.602217995
202 RY*(22)C7 3102 0.000000760 - 3.225293732
203 RY*(1)C8 3103 0.007325532 - 0.757342058
204 RY*(2)C8 3104 0.005673939 - 0.707911987
205 RY*(3)C8 3105 0.001830965 - 1.314279025
206 RY*(4)C8 3106 0.001109473 - 0.949953769
207 RY*(5)C8 3107 0.000791499 - 1.137939373
208 RY*(6)C8 3108 0.000602333 - 1.261010463
209 RY*(7)C8 3109 0.000449750 - 1.392558343
210 RY*(8)C8 3110 0.000402259 - 1.842667628
211 RY*(9)C8 3111 0.000396466 - 2.534615330
212 RY*(10)C8 3112 0.000221423 - 2.811222899
213 RY*(11)C8 3113 0.000130733 - 1.136100288
214 RY*(12)C8 3114 0.000097394 - 2.014834665
215 RY*(13)C8 3115 0.000105059 - 2.247488635
216 RY*(14)C8 3116 0.000073524 - 1.549535189
217 RY*(15)C8 3117 0.000040463 - 2.468721125
218 RY*(16)C8 3118 0.000027059 - 2.217781665
219 RY*(17)C8 3119 0.000006807 - 2.432071271
220 RY*(18)C8 3120 0.000011227 - 2.605926073
221 RY*(19)C8 3121 0.000001769 - 20.991862031
222 RY*(20)C8 3122 0.000005487 - 1.462198522
223 RY*(21)C8 3123 0.000006487 - 2.548407553
224 RY*(22)C8 3124 0.000003991 - 3.057567860
225 RY*(1)C9 3125 0.004729458 - 0.695194287
226 RY*(2)C9 3126 0.004440928 - 0.909287271
227 RY*(3)C9 3127 0.002038121 - 0.634214347
228 RY*(4)C9 3128 0.000964381 - 0.987606255
229 RY*(5)C9 3129 0.000692807 - 1.246480250
230 RY*(6)C9 3130 0.000539536 - 1.175470997
231 RY*(7)C9 3131 0.000454505 - 1.453962392
232 RY*(8)C9 3132 0.000244930 - 2.145279520
233 RY*(9)C9 3133 0.000233010 - 1.042605636
234 RY*(10)C9 3134 0.000198294 - 2.052132464
235 RY*(11)C9 3135 0.000110830 - 2.180956302
236 RY*(12)C9 3136 0.000089245 - 2.019278477
237 RY*(13)C9 3137 0.000073489 - 2.148734884
238 RY*(14)C9 3138 0.000054477 - 2.401696663
239 RY*(15)C9 3139 0.000040682 - 2.397018906
240 RY*(16)C9 3140 0.000026813 - 2.423681832
241 RY*(17)C9 3141 0.000034435 - 2.869511731
242 RY*(18)C9 3142 0.000003520 - 2.902508427
243 RY*(19)C9 3143 0.000005078 - 2.674108730
244 RY*(20)C9 3144 0.000003740 - 19.825363204
245 RY*(21)C9 3145 0.000011980 - 2.618251878
246 RY*(22)C9 3146 0.000002737 - 3.235030240
247 RY*(1)H10 3147 0.001762424 - 1.154329520
248 RY*(2)H10 3148 0.000188642 - 1.692129591
249 RY*(3)H10 3149 0.000165845 - 1.928807293
250 RY*(4)H10 3150 0.000068082 - 2.439644925
251 RY*(5)H10 3151 0.000042948 - 2.477790898
252 RY*(1)N11 3152 0.018565639 - 0.856589496
253 RY*(2)N11 3153 0.009228320 - 1.129724020
254 RY*(3)N11 3154 0.007370589 - 1.733568632
255 RY*(4)N11 3155 0.003754411 - 1.533763572
256 RY*(5)N11 3156 0.003316753 - 2.229695707
257 RY*(6)N11 3157 0.001958304 - 0.658155507
258 RY*(7)N11 3158 0.000530427 - 1.441489232
259 RY*(8)N11 3159 0.000161093 - 1.402143612
260 RY*(9)N11 3160 0.000112513 - 1.649266671
261 RY*(10)N11 3161 0.000039665 - 1.455654590
262 RY*(11)N11 3162 0.000048393 - 4.001725980
263 RY*(12)N11 3163 0.000032217 - 2.254319557
264 RY*(13)N11 3164 0.000003082 - 3.754743224
265 RY*(14)N11 3165 0.000005515 - 4.552187315
266 RY*(15)N11 3166 0.000002776 - 3.718702367
267 RY*(16)N11 3167 0.000004890 - 4.422106079
268 RY*(17)N11 3168 0.000000531 - 33.686933477
269 RY*(18)N11 3169 0.000004030 - 4.366112001
270 RY*(19)N11 3170 0.000002441 - 0.443616298
271 RY*(20)N11 3171 0.000002380 - 3.545418806
272 RY*(21)N11 3172 0.000008686 - 1.373771925
273 RY*(22)N11 3173 0.000003793 - 4.061577380
274 RY*(1)O12 3174 0.003305478 - 0.661035035
275 RY*(2)O12 3175 0.001947178 - 0.775836302
276 RY*(3)O12 3176 0.000621453 - 0.957550001
277 RY*(4)O12 3177 0.000224295 - 1.831565339
278 RY*(5)O12 3178 0.000138168 - 1.058450050
279 RY*(6)O12 3179 0.000096874 - 1.391347489
280 RY*(7)O12 3180 0.000065797 - 2.356444378
281 RY*(8)O12 3181 0.000024191 - 2.272841678
282 RY*(9)O12 3182 0.000016113 - 1.056392087
283 RY*(10)O12 3183 0.000010539 - 0.753853248
284 RY*(11)O12 3184 0.000010652 - 1.631639122
285 RY*(12)O12 3185 0.000017396 - 1.730630262
286 RY*(13)O12 3186 0.000000017 - 49.190890321
287 RY*(14)O12 3187 0.000000866 - 6.246671313
288 RY*(15)O12 3188 0.000002516 - 1.812895689
289 RY*(16)O12 3189 0.000000190 - 6.476441021
290 RY*(17)O12 3190 0.000002680 - 4.344799403
291 RY*(18)O12 3191 0.000000117 - 6.473690995
292 RY*(19)O12 3192 0.000001389 - 4.384507379
293 RY*(20)O12 3193 0.000001436 - 6.439842183
294 RY*(21)O12 3194 0.000000394 - 4.703389500
295 RY*(22)O12 3195 0.000000206 - 6.559144593
296 RY*(1)O13 3196 0.003449316 - 0.663007060
297 RY*(2)O13 3197 0.001658854 - 0.766101222
298 RY*(3)O13 3198 0.000606144 - 0.991201216
299 RY*(4)O13 3199 0.000218244 - 1.803450459
300 RY*(5)O13 3200 0.000151046 - 1.080233785
301 RY*(6)O13 3201 0.000111723 - 1.258209382
302 RY*(7)O13 3202 0.000060497 - 2.621766024
303 RY*(8)O13 3203 0.000018816 - 0.981217973
304 RY*(9)O13 3204 0.000023311 - 1.952755525
305 RY*(10)O13 3205 0.000021312 - 2.431310405
306 RY*(11)O13 3206 0.000020540 - 0.998628346
307 RY*(12)O13 3207 0.000012360 - 1.809815780
308 RY*(13)O13 3208 0.000000025 - 49.157884671
309 RY*(14)O13 3209 0.000000214 - 6.466980572
310 RY*(15)O13 3210 0.000001159 - 3.868212861
311 RY*(16)O13 3211 0.000000065 - 6.375780605
312 RY*(17)O13 3212 0.000000523 - 1.958672992
313 RY*(18)O13 3213 0.000000580 - 6.503461917
314 RY*(19)O13 3214 0.000000724 - 4.157868891
315 RY*(20)O13 3215 0.000000825 - 6.137989145
316 RY*(21)O13 3216 0.000000284 - 4.588017691
317 RY*(22)O13 3217 0.000000090 - 6.575328241
318 RY*(1)H14 3218 0.001037880 - 0.825274341
319 RY*(2)H14 3219 0.000209134 - 2.071814012
320 RY*(3)H14 3220 0.000123411 - 2.229031075
321 RY*(4)H14 3221 0.000059297 - 2.031823983
322 RY*(5)H14 3222 0.000036155 - 2.175144965
323 RY*(1)H15 3223 0.000864681 - 1.158186438
324 RY*(2)H15 3224 0.000179052 - 1.881214021
325 RY*(3)H15 3225 0.000153590 - 1.808035387
326 RY*(4)H15 3226 0.000033470 - 2.374976461
327 RY*(5)H15 3227 0.000031290 - 2.273379651
328 RY*(1)H16 3228 0.000449587 - 1.105083391
329 RY*(2)H16 3229 0.000192374 - 1.739583088
330 RY*(3)H16 3230 0.000170648 - 1.923470621
331 RY*(4)H16 3231 0.000033657 - 2.410399408
332 RY*(5)H16 3232 0.000038218 - 2.372214089
333 RY*(1)H17 3233 0.000455978 - 1.306312994
334 RY*(2)H17 3234 0.000152002 - 1.713698008
335 RY*(3)H17 3235 0.000135195 - 1.905331097
336 RY*(4)H17 3236 0.000047917 - 2.279938405
337 RY*(5)H17 3237 0.000038439 - 2.341095920
338 RY*(1)H18 3238 0.000693822 - 1.782620082
339 RY*(2)H18 3239 0.000479881 - 1.671579193
340 RY*(3)H18 3240 0.000145422 - 2.262503003
341 RY*(4)H18 3241 0.000063829 - 1.966912633
342 RY*(5)H18 3242 0.000029142 - 2.155923729
343 RY*(1)O19 3243 0.002491822 - 0.925975776
344 RY*(2)O19 3244 0.001090199 - 0.550691795
345 RY*(3)O19 3245 0.000391523 - 1.154377226
346 RY*(4)O19 3246 0.000250527 - 1.053283380
347 RY*(5)O19 3247 0.000158993 - 1.925288482
348 RY*(6)O19 3248 0.000093260 - 1.862881183
349 RY*(7)O19 3249 0.000067979 - 1.860330344
350 RY*(8)O19 3250 0.000071392 - 1.317772118
351 RY*(9)O19 3251 0.000033933 - 2.773506569
352 RY*(10)O19 3252 0.000028229 - 2.082278296
353 RY*(11)O19 3253 0.000004792 - 1.222897717
354 RY*(12)O19 3254 0.000000591 - 4.656335791
355 RY*(13)O19 3255 0.000010584 - 1.157286306
356 RY*(14)O19 3256 0.000000699 - 6.524540571
357 RY*(15)O19 3257 0.000000037 - 49.289614302
358 RY*(16)O19 3258 0.000000469 - 6.422555897
359 RY*(17)O19 3259 0.000002890 - 3.719905653
360 RY*(18)O19 3260 0.000000424 - 6.308660854
361 RY*(19)O19 3261 0.000003765 - 4.756137192
362 RY*(20)O19 3262 0.000001769 - 6.080584115
363 RY*(21)O19 3263 0.000001682 - 1.536382609
364 RY*(22)O19 3264 0.000000501 - 6.590507763
365 RY*(1)H20 3265 0.000615725 - 0.905020710
366 RY*(2)H20 3266 0.000132433 - 1.782197611
367 RY*(3)H20 3267 0.000114525 - 1.986802775
368 RY*(4)H20 3268 0.000091406 - 2.079504364
369 RY*(5)H20 3269 0.000022647 - 2.180828086
370 RY*(1)H21 3270 0.000594416 - 0.752614645
371 RY*(2)H21 3271 0.000153593 - 1.905628293
372 RY*(3)H21 3272 0.000106869 - 1.850678630
373 RY*(4)H21 3273 0.000086171 - 1.908016754
374 RY*(5)H21 3274 0.000019711 - 2.384012351
375 RY*(1)H22 3275 0.000675079 - 0.709569250
376 RY*(2)H22 3276 0.000154054 - 1.903243426
377 RY*(3)H22 3277 0.000101365 - 1.855554301
378 RY*(4)H22 3278 0.000073933 - 1.854965762
379 RY*(5)H22 3279 0.000028223 - 2.515396132
380 BD*(1)C1-C2 0.046535448 - 0.241243011
381 BD*(1)C1-H20 0.002774616 - 0.276514889
382 BD*(1)C1-H21 0.004853578 - 0.250521653
383 BD*(1)C1-H22 0.004748401 - 0.253140373
384 BD*(1)C2-N3 0.093147443 - 0.230379241
385 BD*(1)C2-O19 0.014539095 - 0.466438179
386 BD*(2)C2-O19 0.211925791 - -0.142129748
387 BD*(1)N3-C4 0.029931955 - 0.246833897
388 BD*(1)N3-H18 0.013542769 - 0.226126250
389 BD*(1)C4-C5 0.024056907 - 0.315641842
390 BD*(1)C4-C9 0.022895436 - 0.357249491
391 BD*(2)C4-C9 0.217328492 - -0.177725313
392 BD*(1)C5-C6 0.013404320 - 0.327517495
393 BD*(1)C5-H17 0.010570081 - 0.224535990
394 BD*(1)C6-C7 0.013996175 - 0.394009472
395 BD*(2)C6-C7 0.122882784 - -0.171058220
396 BD*(1)C6-H16 0.014089605 - 0.241428804
397 BD*(1)C7-C8 0.021723915 - 0.235147397
398 BD*(1)C7-H15 0.011881329 - 0.247704664
399 BD*(1)C8-C9 0.019449721 - 0.243665820
400 BD*(1)C8-N11 0.181852853 - -0.043076148
401 BD*(1)C8-H14 0.015295415 - 0.138489051
402 BD*(1)C9-H10 0.012593283 - 0.265433419
403 BD*(1)N11-O12 0.069594930 - 0.261397439
404 BD*(2)N11-O12 0.572867582 - -0.290800119
405 BD*(1)N11-O13 0.064278737 - 0.273074660

Quote

YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE.