WebMO Job Summary

262300: C9H13N mesitylamine C1, 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 C9H13N
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -405.678972154 Hartree
Dipole Moment 1.4033 Debye
Server class (263245)
CPU time 682.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.7391708 0.05801249343
b 1.2578688 0.04195798681
c 0.7404786 0.02469970742

Partial Charges

Atom Symbol Charge
1 C -0.422914  
2 C 1.299082  
3 C -0.774088  
4 C 0.541657  
5 C -1.156355  
6 C 1.179855  
7 C -0.943649  
8 N -0.512628  
9 H 0.219299  
10 H 0.218974  
11 C -0.420478  
12 H 0.119014  
13 H 0.121762  
14 H 0.146850  
15 H 0.068955  
16 C -0.514502  
17 H 0.110749  
18 H 0.129699  
19 H 0.129397  
20 H 0.070270  
21 H 0.147204  
22 H 0.122173  
23 H 0.119674  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.31809
2 - 2 - -10.201
3 - 2 - -10.17021
4 - 2 - -10.16918
5 - 2 - -10.16777
6 - 2 - -10.16746
7 - 2 - -10.16342
8 - 2 - -10.15839
9 - 2 - -10.15738
10 - 2 - -10.15722
11 - 2 - -0.92094
12 - 2 - -0.84168
13 - 2 - -0.78188
14 - 2 - -0.76453
15 - 2 - -0.70167
16 - 2 - -0.67804
17 - 2 - -0.66858
18 - 2 - -0.58339
19 - 2 - -0.5679
20 - 2 - -0.5192
21 - 2 - -0.51129
22 - 2 - -0.44817
23 - 2 - -0.43998
24 - 2 - -0.43219
25 - 2 - -0.4166
26 - 2 - -0.41643
27 - 2 - -0.40964
28 - 2 - -0.4028
29 - 2 - -0.40251
30 - 2 - -0.38775
31 - 2 - -0.36636
32 - 2 - -0.35306
33 - 2 - -0.3394
34 - 2 - -0.33143
35 - 2 - -0.30269
36 - 2 - -0.23617
37 - 2 - -0.19964
38 - 0 - -0.00653
39 - 0 - -0.00302
40 - 0 - 0.00911
41 - 0 - 0.01348
42 - 0 - 0.01394
43 - 0 - 0.03236
44 - 0 - 0.03454
45 - 0 - 0.04244
46 - 0 - 0.04916
47 - 0 - 0.05539
48 - 0 - 0.06077
49 - 0 - 0.06315
50 - 0 - 0.06583
51 - 0 - 0.07875
52 - 0 - 0.07956
53 - 0 - 0.09373
54 - 0 - 0.09494
55 - 0 - 0.10191
56 - 0 - 0.10487
57 - 0 - 0.11543
58 - 0 - 0.11991
59 - 0 - 0.12928
60 - 0 - 0.13599
61 - 0 - 0.14179
62 - 0 - 0.14754
63 - 0 - 0.15488
64 - 0 - 0.15807
65 - 0 - 0.163
66 - 0 - 0.16846
67 - 0 - 0.17118
68 - 0 - 0.17914
69 - 0 - 0.18241
70 - 0 - 0.18663
71 - 0 - 0.19361
72 - 0 - 0.19719
73 - 0 - 0.20162
74 - 0 - 0.20867
75 - 0 - 0.21658
76 - 0 - 0.22091
77 - 0 - 0.22327
78 - 0 - 0.22782
79 - 0 - 0.23309
80 - 0 - 0.23472
81 - 0 - 0.23774
82 - 0 - 0.2436
83 - 0 - 0.24569
84 - 0 - 0.25287
85 - 0 - 0.25382
86 - 0 - 0.26071
87 - 0 - 0.26785
88 - 0 - 0.28119
89 - 0 - 0.28255
90 - 0 - 0.29139
91 - 0 - 0.29581
92 - 0 - 0.30229
93 - 0 - 0.30588
94 - 0 - 0.31958
95 - 0 - 0.33195
96 - 0 - 0.33586
97 - 0 - 0.34056
98 - 0 - 0.37228
99 - 0 - 0.38426
100 - 0 - 0.39681
101 - 0 - 0.4048
102 - 0 - 0.40882
103 - 0 - 0.42339
104 - 0 - 0.45018
105 - 0 - 0.45918
106 - 0 - 0.47937
107 - 0 - 0.49493
108 - 0 - 0.50658
109 - 0 - 0.50984
110 - 0 - 0.52616
111 - 0 - 0.53171
112 - 0 - 0.53803
113 - 0 - 0.55084
114 - 0 - 0.55416
115 - 0 - 0.56201
116 - 0 - 0.56886
117 - 0 - 0.57618
118 - 0 - 0.57899
119 - 0 - 0.58209
120 - 0 - 0.59035
121 - 0 - 0.59837
122 - 0 - 0.60697
123 - 0 - 0.61886
124 - 0 - 0.62304
125 - 0 - 0.63524
126 - 0 - 0.64232
127 - 0 - 0.64362
128 - 0 - 0.64654
129 - 0 - 0.65895
130 - 0 - 0.66752
131 - 0 - 0.67222
132 - 0 - 0.67819
133 - 0 - 0.68147
134 - 0 - 0.69589
135 - 0 - 0.70503
136 - 0 - 0.72497
137 - 0 - 0.73193
138 - 0 - 0.73969
139 - 0 - 0.74434
140 - 0 - 0.74815
141 - 0 - 0.75046
142 - 0 - 0.75917
143 - 0 - 0.79791
144 - 0 - 0.80223
145 - 0 - 0.82229
146 - 0 - 0.82676
147 - 0 - 0.8368
148 - 0 - 0.84946
149 - 0 - 0.85945
150 - 0 - 0.86125
151 - 0 - 0.87226
152 - 0 - 0.87718
153 - 0 - 0.89683
154 - 0 - 0.90219
155 - 0 - 0.91194
156 - 0 - 0.95292
157 - 0 - 0.9546
158 - 0 - 0.96235
159 - 0 - 0.98515
160 - 0 - 0.99946
161 - 0 - 1.00602
162 - 0 - 1.02661
163 - 0 - 1.03712
164 - 0 - 1.0433
165 - 0 - 1.09223
166 - 0 - 1.10283
167 - 0 - 1.10896
168 - 0 - 1.12826
169 - 0 - 1.13995
170 - 0 - 1.15932
171 - 0 - 1.16416
172 - 0 - 1.16956
173 - 0 - 1.21617
174 - 0 - 1.22059
175 - 0 - 1.22565
176 - 0 - 1.23431
177 - 0 - 1.24185
178 - 0 - 1.2723
179 - 0 - 1.2915
180 - 0 - 1.31359
181 - 0 - 1.32631
182 - 0 - 1.33711
183 - 0 - 1.34288
184 - 0 - 1.34995
185 - 0 - 1.35624
186 - 0 - 1.374
187 - 0 - 1.40265
188 - 0 - 1.416
189 - 0 - 1.42199
190 - 0 - 1.42686
191 - 0 - 1.44936
192 - 0 - 1.45951
193 - 0 - 1.47805
194 - 0 - 1.47927
195 - 0 - 1.49669
196 - 0 - 1.54767
197 - 0 - 1.58341
198 - 0 - 1.60576
199 - 0 - 1.62623
200 - 0 - 1.64884
201 - 0 - 1.66922
202 - 0 - 1.71988
203 - 0 - 1.72909
204 - 0 - 1.75442
205 - 0 - 1.76963
206 - 0 - 1.7797
207 - 0 - 1.80751
208 - 0 - 1.82017
209 - 0 - 1.85446
210 - 0 - 1.86498
211 - 0 - 1.87077
212 - 0 - 1.89361
213 - 0 - 1.91517
214 - 0 - 1.93906
215 - 0 - 1.9659
216 - 0 - 1.98322
217 - 0 - 2.00769
218 - 0 - 2.01062
219 - 0 - 2.02812
220 - 0 - 2.06816
221 - 0 - 2.09545
222 - 0 - 2.18069
223 - 0 - 2.18859
224 - 0 - 2.20362
225 - 0 - 2.20843
226 - 0 - 2.25081
227 - 0 - 2.26333
228 - 0 - 2.30887
229 - 0 - 2.32302
230 - 0 - 2.33077
231 - 0 - 2.33785
232 - 0 - 2.35353
233 - 0 - 2.36475
234 - 0 - 2.36923
235 - 0 - 2.3728
236 - 0 - 2.39375
237 - 0 - 2.40519
238 - 0 - 2.43873
239 - 0 - 2.45384
240 - 0 - 2.47666
241 - 0 - 2.5794
242 - 0 - 2.61379
243 - 0 - 2.62079
244 - 0 - 2.62212
245 - 0 - 2.64716
246 - 0 - 2.65387
247 - 0 - 2.66016
248 - 0 - 2.70522
249 - 0 - 2.70749
250 - 0 - 2.75229
251 - 0 - 2.7641
252 - 0 - 2.77282
253 - 0 - 2.78727
254 - 0 - 2.81546
255 - 0 - 2.85594
256 - 0 - 2.88643
257 - 0 - 2.89988
258 - 0 - 2.92342
259 - 0 - 2.9375
260 - 0 - 2.94818
261 - 0 - 2.95694
262 - 0 - 2.9799
263 - 0 - 3.03874
264 - 0 - 3.09619
265 - 0 - 3.10969
266 - 0 - 3.14684
267 - 0 - 3.17148
268 - 0 - 3.1786
269 - 0 - 3.19105
270 - 0 - 3.21034
271 - 0 - 3.22922
272 - 0 - 3.23884
273 - 0 - 3.24819
274 - 0 - 3.27159
275 - 0 - 3.28814
276 - 0 - 3.3072
277 - 0 - 3.32046
278 - 0 - 3.33712
279 - 0 - 3.36821
280 - 0 - 3.3863
281 - 0 - 3.40923
282 - 0 - 3.41848
283 - 0 - 3.42811
284 - 0 - 3.45093
285 - 0 - 3.49031
286 - 0 - 3.49917
287 - 0 - 3.51174
288 - 0 - 3.51343
289 - 0 - 3.51625
290 - 0 - 3.53422
291 - 0 - 3.53866
292 - 0 - 3.57118
293 - 0 - 3.60726
294 - 0 - 3.62885
295 - 0 - 3.65297
296 - 0 - 3.67397
297 - 0 - 3.67571
298 - 0 - 3.68198
299 - 0 - 3.69568
300 - 0 - 3.73162
301 - 0 - 3.74786
302 - 0 - 3.76349
303 - 0 - 3.77691
304 - 0 - 3.80548
305 - 0 - 3.82847
306 - 0 - 3.85036
307 - 0 - 3.88418
308 - 0 - 3.90682
309 - 0 - 3.95544
310 - 0 - 3.97697
311 - 0 - 3.99269
312 - 0 - 4.01467
313 - 0 - 4.05974
314 - 0 - 4.11628
315 - 0 - 4.12909
316 - 0 - 4.17901
317 - 0 - 4.1877
318 - 0 - 4.21331
319 - 0 - 4.21702
320 - 0 - 4.22793
321 - 0 - 4.2293
322 - 0 - 4.23222
323 - 0 - 4.3588
324 - 0 - 4.36997
325 - 0 - 4.39677
326 - 0 - 4.45578
327 - 0 - 4.64492
328 - 0 - 4.71506
329 - 0 - 4.87418
330 - 0 - 4.89567
331 - 0 - 4.92563
332 - 0 - 5.02472
333 - 0 - 5.06958
334 - 0 - 5.11692
335 - 0 - 5.13391
336 - 0 - 5.33006
337 - 0 - 5.39863
338 - 0 - 5.4059
339 - 0 - 23.66195
340 - 0 - 23.93977
341 - 0 - 23.95837
342 - 0 - 24.02377
343 - 0 - 24.16068
344 - 0 - 24.17891
345 - 0 - 24.20143
346 - 0 - 24.22104
347 - 0 - 24.32571
348 - 0 - 35.74903
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.59241  
2 C -0.06277  
3 C -0.19155  
4 C -0.05996  
5 C -0.19219  
6 C -0.06710  
7 C 0.15836  
8 N -0.80326  
9 H 0.37332  
10 H 0.37317  
11 C -0.59214  
12 H 0.21060  
13 H 0.19759  
14 H 0.20908  
15 H 0.19503  
16 C -0.57972  
17 H 0.20149  
18 H 0.20503  
19 H 0.20465  
20 H 0.19513  
21 H 0.20933  
22 H 0.19771  
23 H 0.21064  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999302449 - -10.023324527
2 C1 Val(2S) 1.075396898 - -0.241223416
3 C1 Ryd(3S) 0.000686172 - 0.929314711
4 C1 Ryd(4S) 0.000065636 - 1.907720752
5 C1 Ryd(5S) 0.000002081 - 21.936039798
6 C1 Val(2p) 1.187524552 - -0.094411142
7 C1 Ryd(4p) 0.003123494 - 0.593415622
8 C1 Ryd(3p) 0.000129922 - 0.410724833
9 C1 Ryd(5p) 0.000033628 - 3.226464766
10 C1 Val(2p) 1.117778833 - -0.089342050
11 C1 Ryd(4p) 0.001957405 - 0.614194147
12 C1 Ryd(3p) 0.000303462 - 0.393604560
13 C1 Ryd(5p) 0.000085095 - 3.205817711
14 C1 Val(2p) 1.200152533 - -0.095771920
15 C1 Ryd(4p) 0.000420835 - 0.524588515
16 C1 Ryd(3p) 0.000137241 - 0.329740263
17 C1 Ryd(5p) 0.000042694 - 3.061710013
18 C1 Ryd(3d) 0.001254592 - 1.939074785
19 C1 Ryd(4d) 0.000141653 - 3.171195380
20 C1 Ryd(3d) 0.001612636 - 1.837773401
21 C1 Ryd(4d) 0.000054206 - 3.038825561
22 C1 Ryd(3d) 0.000297722 - 1.562253726
23 C1 Ryd(4d) 0.000048048 - 2.658431378
24 C1 Ryd(3d) 0.000527676 - 1.810899394
25 C1 Ryd(4d) 0.000082169 - 3.071200315
26 C1 Ryd(3d) 0.001166608 - 1.848488059
27 C1 Ryd(4d) 0.000080264 - 3.086833364
28 C2 Cor(1S) 1.998956319 - -10.021686668
29 C2 Val(2S) 0.872206020 - -0.118476790
30 C2 Ryd(4S) 0.000574863 - 1.115247828
31 C2 Ryd(3S) 0.000108185 - 1.081316551
32 C2 Ryd(5S) 0.000014787 - 21.317551946
33 C2 Val(2p) 1.084472691 - -0.041626474
34 C2 Ryd(4p) 0.003770654 - 1.247091556
35 C2 Ryd(3p) 0.000295540 - 0.642247886
36 C2 Ryd(5p) 0.000133298 - 3.640742718
37 C2 Val(2p) 1.052308048 - -0.043789813
38 C2 Ryd(4p) 0.004215523 - 1.277990068
39 C2 Ryd(3p) 0.000371233 - 0.743909853
40 C2 Ryd(5p) 0.000120107 - 3.555141778
41 C2 Val(2p) 1.038011698 - -0.090932739
42 C2 Ryd(4p) 0.001506894 - 0.607325734
43 C2 Ryd(3p) 0.000500179 - 0.460824408
44 C2 Ryd(5p) 0.000068873 - 2.774789656
45 C2 Ryd(3d) 0.000789184 - 2.023227014
46 C2 Ryd(4d) 0.000840433 - 3.767743641
47 C2 Ryd(3d) 0.000290665 - 1.296985000
48 C2 Ryd(4d) 0.000230695 - 3.391457820
49 C2 Ryd(3d) 0.000371685 - 1.284996214
50 C2 Ryd(4d) 0.000244116 - 3.366958177
51 C2 Ryd(3d) 0.000593890 - 2.028425670
52 C2 Ryd(4d) 0.000679445 - 3.823185912
53 C2 Ryd(3d) 0.001060643 - 1.989095162
54 C2 Ryd(4d) 0.000034266 - 3.538028145
55 C3 Cor(1S) 1.998947742 - -10.003313628
56 C3 Val(2S) 0.921618543 - -0.124206871
57 C3 Ryd(4S) 0.000987316 - 1.674268648
58 C3 Ryd(3S) 0.000080525 - 1.009905915
59 C3 Ryd(5S) 0.000013752 - 20.867103193
60 C3 Val(2p) 1.086362278 - -0.031733641
61 C3 Ryd(4p) 0.003889712 - 1.032478404
62 C3 Ryd(3p) 0.000355525 - 0.705783027
63 C3 Ryd(5p) 0.000130206 - 3.434625936
64 C3 Val(2p) 1.144858359 - -0.038008885
65 C3 Ryd(4p) 0.005620239 - 1.187983297
66 C3 Ryd(3p) 0.000316113 - 0.621083487
67 C3 Ryd(5p) 0.000105839 - 3.472307336
68 C3 Val(2p) 1.021478309 - -0.093744146
69 C3 Ryd(4p) 0.000962386 - 0.546134399
70 C3 Ryd(3p) 0.000642674 - 0.367050517
71 C3 Ryd(5p) 0.000011406 - 2.840016777
72 C3 Ryd(3d) 0.000849035 - 2.199794446
73 C3 Ryd(4d) 0.000712360 - 3.764647697
74 C3 Ryd(3d) 0.000404076 - 1.391285786
75 C3 Ryd(4d) 0.000123458 - 3.151613720
76 C3 Ryd(3d) 0.000262954 - 1.328653798
77 C3 Ryd(4d) 0.000075441 - 3.081082552
78 C3 Ryd(3d) 0.000838600 - 2.142051273
79 C3 Ryd(4d) 0.000425627 - 3.719291694
80 C3 Ryd(3d) 0.001437753 - 1.875172892
81 C3 Ryd(4d) 0.000041594 - 3.434521948
82 C4 Cor(1S) 1.999023548 - -10.015468849
83 C4 Val(2S) 0.878597106 - -0.115737318
84 C4 Ryd(3S) 0.000464907 - 1.376970728
85 C4 Ryd(4S) 0.000162662 - 2.087111518
86 C4 Ryd(5S) 0.000004789 - 20.070944938
87 C4 Val(2p) 1.059021974 - -0.038124579
88 C4 Ryd(4p) 0.005428955 - 1.414218777
89 C4 Ryd(3p) 0.000329328 - 0.935861493
90 C4 Ryd(5p) 0.000080706 - 3.308674648
91 C4 Val(2p) 1.084048187 - -0.031254805
92 C4 Ryd(4p) 0.003459718 - 1.040365869
93 C4 Ryd(3p) 0.000357154 - 0.698649669
94 C4 Ryd(5p) 0.000129532 - 3.526212895
95 C4 Val(2p) 1.021993657 - -0.082995215
96 C4 Ryd(3p) 0.001511767 - 0.603151065
97 C4 Ryd(4p) 0.000359184 - 0.649638947
98 C4 Ryd(5p) 0.000076910 - 2.555755974
99 C4 Ryd(3d) 0.000714393 - 1.925736013
100 C4 Ryd(4d) 0.000901498 - 3.822419573
101 C4 Ryd(3d) 0.000242693 - 1.139462309
102 C4 Ryd(4d) 0.000290453 - 3.509633490
103 C4 Ryd(3d) 0.000063470 - 1.193169186
104 C4 Ryd(4d) 0.000339423 - 3.469369202
105 C4 Ryd(3d) 0.000606961 - 2.189125134
106 C4 Ryd(4d) 0.000724281 - 3.699351407
107 C4 Ryd(3d) 0.000984183 - 1.763902729
108 C4 Ryd(4d) 0.000047222 - 3.582631718
109 C5 Cor(1S) 1.998952651 - -10.003352420
110 C5 Val(2S) 0.922479514 - -0.124469695
111 C5 Ryd(4S) 0.000896538 - 1.730289539
112 C5 Ryd(3S) 0.000077366 - 0.966918508
113 C5 Ryd(5S) 0.000015942 - 20.774780563
114 C5 Val(2p) 1.084089900 - -0.031492968
115 C5 Ryd(4p) 0.003794302 - 1.005020048
116 C5 Ryd(3p) 0.000361598 - 0.698868303
117 C5 Ryd(5p) 0.000124023 - 3.463746081
118 C5 Val(2p) 1.144456833 - -0.036750671
119 C5 Ryd(4p) 0.005558917 - 1.191001480
120 C5 Ryd(3p) 0.000336377 - 0.640898853
121 C5 Ryd(5p) 0.000112727 - 3.471050581
122 C5 Val(2p) 1.024077699 - -0.093621157
123 C5 Ryd(4p) 0.001035073 - 0.536787400
124 C5 Ryd(3p) 0.000630144 - 0.365803565
125 C5 Ryd(5p) 0.000011072 - 2.834382098
126 C5 Ryd(3d) 0.000853753 - 2.228398847
127 C5 Ryd(4d) 0.000697667 - 3.760385025
128 C5 Ryd(3d) 0.000399068 - 1.414077607
129 C5 Ryd(4d) 0.000090344 - 3.131634406
130 C5 Ryd(3d) 0.000271683 - 1.346258898
131 C5 Ryd(4d) 0.000070389 - 3.058415244
132 C5 Ryd(3d) 0.000918128 - 2.144576529
133 C5 Ryd(4d) 0.000407792 - 3.706847966
134 C5 Ryd(3d) 0.001420548 - 1.899393110
135 C5 Ryd(4d) 0.000045043 - 3.423223649
136 C6 Cor(1S) 1.998953978 - -10.020609569
137 C6 Val(2S) 0.871653640 - -0.117693005
138 C6 Ryd(4S) 0.000594599 - 1.108022002
139 C6 Ryd(3S) 0.000109401 - 1.054435097
140 C6 Ryd(5S) 0.000014280 - 21.340526152
141 C6 Val(2p) 1.084676807 - -0.042047083
142 C6 Ryd(4p) 0.003794797 - 1.238348998
143 C6 Ryd(3p) 0.000301819 - 0.632895446
144 C6 Ryd(5p) 0.000134513 - 3.639134971
145 C6 Val(2p) 1.053333586 - -0.043344261
146 C6 Ryd(4p) 0.004280364 - 1.280541330
147 C6 Ryd(3p) 0.000368358 - 0.744390386
148 C6 Ryd(5p) 0.000123718 - 3.560754174
149 C6 Val(2p) 1.041478502 - -0.090398424
150 C6 Ryd(4p) 0.001586434 - 0.606777084
151 C6 Ryd(3p) 0.000505793 - 0.463704152
152 C6 Ryd(5p) 0.000073576 - 2.778033234
153 C6 Ryd(3d) 0.000777560 - 2.041807269
154 C6 Ryd(4d) 0.000832473 - 3.767131299
155 C6 Ryd(3d) 0.000266454 - 1.296569036
156 C6 Ryd(4d) 0.000246011 - 3.389858363
157 C6 Ryd(3d) 0.000373044 - 1.285945309
158 C6 Ryd(4d) 0.000246969 - 3.365955540
159 C6 Ryd(3d) 0.000594980 - 2.021552177
160 C6 Ryd(4d) 0.000681687 - 3.821497698
161 C6 Ryd(3d) 0.001063627 - 1.987993202
162 C6 Ryd(4d) 0.000034718 - 3.535624075
163 C7 Cor(1S) 1.998803798 - -10.053961492
164 C7 Val(2S) 0.825193529 - -0.101482840
165 C7 Ryd(3S) 0.000799216 - 1.454333157
166 C7 Ryd(4S) 0.000076792 - 2.403956658
167 C7 Ryd(5S) 0.000007619 - 19.229386202
168 C7 Val(2p) 0.901808125 - -0.031116257
169 C7 Ryd(4p) 0.006406146 - 1.193539242
170 C7 Ryd(3p) 0.000287936 - 0.441207978
171 C7 Ryd(5p) 0.000173209 - 3.555507936
172 C7 Val(2p) 1.101218779 - -0.044173725
173 C7 Ryd(4p) 0.003912646 - 1.285201812
174 C7 Ryd(3p) 0.000251530 - 0.515527483
175 C7 Ryd(5p) 0.000161108 - 3.447000593
176 C7 Val(2p) 0.995680078 - -0.096611644
177 C7 Ryd(4p) 0.000851144 - 0.633854063
178 C7 Ryd(3p) 0.000549138 - 0.338904729
179 C7 Ryd(5p) 0.000031248 - 2.874714064
180 C7 Ryd(3d) 0.000599226 - 2.532789799
181 C7 Ryd(4d) 0.000501474 - 3.564881860
182 C7 Ryd(3d) 0.000813793 - 2.086629229
183 C7 Ryd(4d) 0.000217811 - 2.570995934
184 C7 Ryd(3d) 0.000375340 - 2.067685265
185 C7 Ryd(4d) 0.000100922 - 2.615592664
186 C7 Ryd(3d) 0.000779994 - 2.485062149
187 C7 Ryd(4d) 0.000884514 - 3.528149733
188 C7 Ryd(3d) 0.000835360 - 2.436216968
189 C7 Ryd(4d) 0.000316043 - 2.950501198
190 N8 Cor(1S) 1.999427011 - -14.143669117
191 N8 Val(2S) 1.342868877 - -0.555280369
192 N8 Ryd(4S) 0.000218056 - 1.620861712
193 N8 Ryd(3S) 0.000162774 - 1.015845722
194 N8 Ryd(5S) 0.000000740 - 35.166264692
195 N8 Val(2p) 1.309002390 - -0.212156518
196 N8 Ryd(3p) 0.002465905 - 0.606365470
197 N8 Ryd(4p) 0.000445467 - 0.834726683
198 N8 Ryd(5p) 0.000079904 - 4.415953207
199 N8 Val(2p) 1.366155340 - -0.202031079
200 N8 Ryd(3p) 0.002325730 - 0.738786771
201 N8 Ryd(4p) 0.000155804 - 0.888151667
202 N8 Ryd(5p) 0.000007852 - 4.524817117
203 N8 Val(2p) 1.761004614 - -0.240544437
204 N8 Ryd(3p) 0.007119356 - 0.425699275
205 N8 Ryd(4p) 0.000097098 - 0.774006882
206 N8 Ryd(5p) 0.000010552 - 3.881468601
207 N8 Ryd(3d) 0.000365880 - 1.649974162
208 N8 Ryd(4d) 0.000168813 - 5.095848087
209 N8 Ryd(3d) 0.001786321 - 1.390973906
210 N8 Ryd(4d) 0.000043445 - 4.906527732
211 N8 Ryd(3d) 0.003732031 - 1.431475712
212 N8 Ryd(4d) 0.000013596 - 4.945167191
213 N8 Ryd(3d) 0.002352224 - 1.675095748
214 N8 Ryd(4d) 0.000031068 - 5.055835148
215 N8 Ryd(3d) 0.003162980 - 1.410036637
216 N8 Ryd(4d) 0.000060269 - 4.877277951
217 H9 Val(1S) 0.624770660 - 0.088047838
218 H9 Ryd(2S) 0.000742548 - 1.004602738
219 H9 Ryd(3S) 0.000211487 - 1.987838796
220 H9 Ryd(2p) 0.000225513 - 2.320899716
221 H9 Ryd(2p) 0.000240319 - 2.654027226
222 H9 Ryd(2p) 0.000487336 - 2.117150915
223 H10 Val(1S) 0.624918739 - 0.087865438
224 H10 Ryd(2S) 0.000747323 - 1.001891995
225 H10 Ryd(3S) 0.000212336 - 1.989247737
226 H10 Ryd(2p) 0.000225292 - 2.317235792
227 H10 Ryd(2p) 0.000240592 - 2.654638637
228 H10 Ryd(2p) 0.000486646 - 2.120786449
229 C11 Cor(1S) 1.999303389 - -10.023055866
230 C11 Val(2S) 1.075305771 - -0.240746867
231 C11 Ryd(3S) 0.000667988 - 0.930017656
232 C11 Ryd(4S) 0.000063781 - 1.937383543
233 C11 Ryd(5S) 0.000002154 - 21.907718270
234 C11 Val(2p) 1.186781608 - -0.094003340
235 C11 Ryd(4p) 0.003110489 - 0.592422445
236 C11 Ryd(3p) 0.000132753 - 0.412241173
237 C11 Ryd(5p) 0.000034409 - 3.225388912
238 C11 Val(2p) 1.118413583 - -0.088963160
239 C11 Ryd(4p) 0.001956485 - 0.614523718
240 C11 Ryd(3p) 0.000304356 - 0.393491018
241 C11 Ryd(5p) 0.000085295 - 3.208264396
242 C11 Val(2p) 1.200121243 - -0.095392288
243 C11 Ryd(4p) 0.000432712 - 0.524983279
244 C11 Ryd(3p) 0.000138306 - 0.331368548
245 C11 Ryd(5p) 0.000041930 - 3.060575251
246 C11 Ryd(3d) 0.001263385 - 1.942761459
247 C11 Ryd(4d) 0.000137657 - 3.169666147
248 C11 Ryd(3d) 0.001606793 - 1.842270644
249 C11 Ryd(4d) 0.000055998 - 3.036322682
250 C11 Ryd(3d) 0.000296404 - 1.566105805
251 C11 Ryd(4d) 0.000045310 - 2.654332185
252 C11 Ryd(3d) 0.000516190 - 1.813573637
253 C11 Ryd(4d) 0.000083480 - 3.066728099
254 C11 Ryd(3d) 0.001164446 - 1.852215332
255 C11 Ryd(4d) 0.000079035 - 3.084407276
256 H12 Val(1S) 0.788147660 - 0.040395268
257 H12 Ryd(2S) 0.000715386 - 0.914801397
258 H12 Ryd(3S) 0.000090209 - 1.884584726
259 H12 Ryd(2p) 0.000145649 - 2.391311741
260 H12 Ryd(2p) 0.000198009 - 2.641414120
261 H12 Ryd(2p) 0.000105777 - 1.946287023
262 H13 Val(1S) 0.800655002 - 0.023001045
263 H13 Ryd(2S) 0.001176012 - 0.652330476
264 H13 Ryd(3S) 0.000098980 - 2.208766352
265 H13 Ryd(2p) 0.000138668 - 2.290867562
266 H13 Ryd(2p) 0.000130713 - 2.106512229
267 H13 Ryd(2p) 0.000211969 - 2.535512542
268 H14 Val(1S) 0.789142126 - 0.034558320
269 H14 Ryd(2S) 0.001224576 - 0.625751877
270 H14 Ryd(3S) 0.000100896 - 2.224175102
271 H14 Ryd(2p) 0.000141572 - 2.324258727
272 H14 Ryd(2p) 0.000116260 - 2.114444820
273 H14 Ryd(2p) 0.000191573 - 2.536063176
274 H15 Val(1S) 0.803359893 - 0.056072938
275 H15 Ryd(2S) 0.000833200 - 1.485960165
276 H15 Ryd(3S) 0.000121393 - 1.633196227
277 H15 Ryd(2p) 0.000127245 - 2.726620650
278 H15 Ryd(2p) 0.000342012 - 2.875060390
279 H15 Ryd(2p) 0.000190684 - 1.976454963
280 C16 Cor(1S) 1.999305694 - -10.014336158
281 C16 Val(2S) 1.075412153 - -0.231304590
282 C16 Ryd(3S) 0.000417617 - 0.991052272
283 C16 Ryd(4S) 0.000046620 - 1.810433854
284 C16 Ryd(5S) 0.000002882 - 22.058991100
285 C16 Val(2p) 1.078146129 - -0.075877001
286 C16 Ryd(4p) 0.001106539 - 0.544225729
287 C16 Ryd(3p) 0.000309556 - 0.398584833
288 C16 Ryd(5p) 0.000088789 - 3.143492410
289 C16 Val(2p) 1.211440990 - -0.085170456
290 C16 Ryd(4p) 0.003460347 - 0.629305923
291 C16 Ryd(3p) 0.000067443 - 0.367239716
292 C16 Ryd(5p) 0.000036590 - 3.252711963
293 C16 Val(2p) 1.204100952 - -0.086149424
294 C16 Ryd(4p) 0.000427082 - 0.535610997
295 C16 Ryd(3p) 0.000050473 - 0.323522317
296 C16 Ryd(5p) 0.000040203 - 3.062900277
297 C16 Ryd(3d) 0.000394256 - 1.818776450
298 C16 Ryd(4d) 0.000096945 - 3.015050236
299 C16 Ryd(3d) 0.000881322 - 1.683334954
300 C16 Ryd(4d) 0.000020058 - 2.779859538
301 C16 Ryd(3d) 0.001115418 - 1.747247754
302 C16 Ryd(4d) 0.000073374 - 2.893950970
303 C16 Ryd(3d) 0.001437926 - 1.957073308
304 C16 Ryd(4d) 0.000046442 - 3.185670230
305 C16 Ryd(3d) 0.001126653 - 1.855470452
306 C16 Ryd(4d) 0.000071637 - 3.068537953
307 H17 Val(1S) 0.797279549 - 0.040968221
308 H17 Ryd(2S) 0.000702280 - 0.786564958
309 H17 Ryd(3S) 0.000085594 - 2.022216425
310 H17 Ryd(2p) 0.000127653 - 2.299235197
311 H17 Ryd(2p) 0.000220256 - 2.708188802
312 H17 Ryd(2p) 0.000097774 - 1.943960571
313 H18 Val(1S) 0.793628475 - 0.040265260
314 H18 Ryd(2S) 0.000781170 - 0.651290560
315 H18 Ryd(3S) 0.000097920 - 2.221800137
316 H18 Ryd(2p) 0.000144454 - 2.219907639
317 H18 Ryd(2p) 0.000128207 - 2.177935724
318 H18 Ryd(2p) 0.000189737 - 2.522353875
319 H19 Val(1S) 0.794000002 - 0.039921298
320 H19 Ryd(2S) 0.000790319 - 0.645348919
321 H19 Ryd(3S) 0.000098407 - 2.227628128
322 H19 Ryd(2p) 0.000144076 - 2.217292423
323 H19 Ryd(2p) 0.000127413 - 2.171804226
324 H19 Ryd(2p) 0.000191158 - 2.530079445
325 H20 Val(1S) 0.803335687 - 0.054440361
326 H20 Ryd(2S) 0.000754790 - 1.490847790
327 H20 Ryd(3S) 0.000118683 - 1.621467351
328 H20 Ryd(2p) 0.000136359 - 2.729468923
329 H20 Ryd(2p) 0.000335761 - 2.872413763
330 H20 Ryd(2p) 0.000191650 - 1.974856302
331 H21 Val(1S) 0.788895158 - 0.034337223
332 H21 Ryd(2S) 0.001228334 - 0.626471507
333 H21 Ryd(3S) 0.000101196 - 2.222190888
334 H21 Ryd(2p) 0.000142286 - 2.324655634
335 H21 Ryd(2p) 0.000116268 - 2.116724506
336 H21 Ryd(2p) 0.000190602 - 2.534124514
337 H22 Val(1S) 0.800535757 - 0.022664967
338 H22 Ryd(2S) 0.001175672 - 0.651910955
339 H22 Ryd(3S) 0.000099105 - 2.207941218
340 H22 Ryd(2p) 0.000138720 - 2.286360729
341 H22 Ryd(2p) 0.000130960 - 2.109082985
342 H22 Ryd(2p) 0.000211318 - 2.537242559
343 H23 Val(1S) 0.788092020 - 0.040071113
344 H23 Ryd(2S) 0.000730434 - 0.909722805
345 H23 Ryd(3S) 0.000088638 - 1.890471640
346 H23 Ryd(2p) 0.000147183 - 2.394776494
347 H23 Ryd(2p) 0.000197422 - 2.637662586
348 H23 Ryd(2p) 0.000105932 - 1.946238747

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.53%)p2.27(69.37%)d0.00(0.10%) 0.986463374 - -0.094894516
2 BD(1)C2(C1) 2s(30.83%)p2.24(69.12%)d0.00(0.05%) 1.011605125 - -0.103262776
3 BD(1)C1(H21) 1s(23.07%)p3.33(76.84%)d0.00(0.09%) 1.203429967 - -0.138731230
4 BD(1)H21(C1) 21s(99.98%)p0.00(0.02%) 0.789084162 - 0.036346627
5 BD(1)C1(H22) 1s(22.76%)p3.39(77.15%)d0.00(0.09%) 1.191391993 - -0.139035007
6 BD(1)H22(C1) 22s(99.98%)p0.00(0.02%) 0.800739338 - 0.024656599
7 BD(1)C1(H23) 1s(23.62%)p3.23(76.31%)d0.00(0.07%) 1.205748596 - -0.134294783
8 BD(1)H23(C1) 23s(99.98%)p0.00(0.02%) 0.788288866 - 0.041569853
9 BD(1)C2(C3) 2s(35.61%)p1.81(64.32%)d0.00(0.07%) 1.013281020 - -0.045992819
10 BD(1)C3(C2) 3s(35.98%)p1.78(63.91%)d0.00(0.11%) 0.976995779 - -0.029879017
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.038779163 - -0.090284018
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.022410215 - -0.094400910
13 BD(1)C2(C7) 2s(33.42%)p1.99(66.50%)d0.00(0.09%) 0.987000318 - -0.045401147
14 BD(1)C7(C2) 7s(36.36%)p1.75(63.59%)d0.00(0.05%) 1.009369171 - -0.053848016
15 BD(1)C3(C4) 3s(36.23%)p1.76(63.66%)d0.00(0.11%) 0.990863051 - -0.034869832
16 BD(1)C4(C3) 4s(34.07%)p1.93(65.85%)d0.00(0.08%) 1.004304225 - -0.040418662
17 BD(1)C3(H20) 3s(27.64%)p2.62(72.31%)d0.00(0.05%) 1.190397321 - -0.111765314
18 BD(1)H20(C3) 20s(99.96%)p0.00(0.04%) 0.803696314 - 0.057371210
19 BD(1)C4(C5) 4s(34.47%)p1.90(65.45%)d0.00(0.07%) 1.005171163 - -0.038456216
20 BD(1)C5(C4) 5s(36.35%)p1.75(63.54%)d0.00(0.11%) 0.989472671 - -0.032956628
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.022611498 - -0.082830425
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.025072324 - -0.094004435
23 BD(1)C4(C16) 4s(31.34%)p2.19(68.62%)d0.00(0.04%) 1.015055651 - -0.096827473
24 BD(1)C16(C4) 16s(30.65%)p2.26(69.25%)d0.00(0.11%) 0.983661185 - -0.084356714
25 BD(1)C5(C6) 5s(35.78%)p1.79(64.11%)d0.00(0.11%) 0.976345359 - -0.031064503
26 BD(1)C6(C5) 6s(35.51%)p1.81(64.42%)d0.00(0.07%) 1.014048074 - -0.047237834
27 BD(1)C5(H15) 5s(27.71%)p2.61(72.24%)d0.00(0.05%) 1.190715303 - -0.110966325
28 BD(1)H15(C5) 15s(99.96%)p0.00(0.04%) 0.803724782 - 0.059064747
29 BD(1)C6(C7) 6s(33.52%)p1.98(66.40%)d0.00(0.09%) 0.986851464 - -0.043839604
30 BD(1)C7(C6) 7s(36.53%)p1.74(63.42%)d0.00(0.05%) 1.009424356 - -0.052477991
31 BD(2)C6(C7) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.042253455 - -0.090203641
32 BD(2)C7(C6) 7s(0.01%)p1.00(99.96%)d0.00(0.03%) 0.996656365 - -0.096998504
33 BD(1)C6(C11) 6s(30.83%)p2.24(69.12%)d0.00(0.05%) 1.011689616 - -0.102699179
34 BD(1)C11(C6) 11s(30.52%)p2.27(69.38%)d0.00(0.10%) 0.986317940 - -0.094373074
35 BD(1)C7(N8) 7s(26.87%)p2.72(73.04%)d0.00(0.09%) 0.813185561 - -0.062639343
36 BD(1)N8(C7) 8s(36.82%)p1.71(62.98%)d0.01(0.20%) 1.197269545 - -0.295396768
37 BD(1)N8(H9) 8s(25.35%)p2.94(74.43%)d0.01(0.21%) 1.370197660 - -0.302957323
38 BD(1)H9(N8) 9s(99.96%)p0.00(0.04%) 0.625007365 - 0.092121319
39 BD(1)N8(H10) 8s(25.34%)p2.94(74.44%)d0.01(0.21%) 1.370045442 - -0.302919847
40 BD(1)H10(N8) 10s(99.96%)p0.00(0.04%) 0.625155418 - 0.091946090
41 BD(1)C11(H12) 11s(23.61%)p3.23(76.31%)d0.00(0.07%) 1.205708349 - -0.133916844
42 BD(1)H12(C11) 12s(99.98%)p0.00(0.02%) 0.788343704 - 0.041884560
43 BD(1)C11(H13) 11s(22.77%)p3.39(77.14%)d0.00(0.09%) 1.191428319 - -0.138686110
44 BD(1)H13(C11) 13s(99.98%)p0.00(0.02%) 0.800858883 - 0.024999490
45 BD(1)C11(H14) 11s(23.07%)p3.33(76.84%)d0.00(0.09%) 1.203329709 - -0.138380323
46 BD(1)H14(C11) 14s(99.98%)p0.00(0.02%) 0.789331108 - 0.036573199
47 BD(1)C16(H17) 16s(23.31%)p3.29(76.61%)d0.00(0.08%) 1.196229539 - -0.125463885
48 BD(1)H17(C16) 17s(99.98%)p0.00(0.02%) 0.797477035 - 0.042347750
49 BD(1)C16(H18) 16s(23.03%)p3.34(76.89%)d0.00(0.09%) 1.197691725 - -0.127347348
50 BD(1)H18(C16) 18s(99.98%)p0.00(0.02%) 0.793820895 - 0.041935267
51 BD(1)C16(H19) 16s(23.01%)p3.34(76.90%)d0.00(0.09%) 1.197339495 - -0.127352237
52 BD(1)H19(C16) 19s(99.98%)p0.00(0.02%) 0.794192608 - 0.041598322
53 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999300311 - -10.023227209
54 CR(1)C2 s(100.00%) 1.998957161 - -10.021787796
55 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998950635 - -10.003631727
56 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999025376 - -10.015463019
57 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998955597 - -10.003691752
58 CR(1)C6 s(100.00%) 1.998954877 - -10.020714414
59 CR(1)C7 s(100.00%) 1.998805436 - -10.054055955
60 CR(1)N8 s(100.00%)p0.00(0.00%) 1.999424344 - -14.143810975
61 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999301266 - -10.022958711
62 CR(1)C16 s(100.00%)p0.00(0.00%) 1.999303140 - -10.014258127
63 LP(1)N8 s(12.29%)p7.13(87.57%)d0.01(0.14%) 1.859884752 - -0.299964680
64 RY*(1)C1 s(1.19%)p80.71(96.14%)d2.24(2.67%) 0.003243064 - 0.749568086
65 RY*(2)C1 s(30.17%)p1.90(57.28%)d0.42(12.55%) 0.001016318 - 1.105491426
66 RY*(3)C1 s(2.81%)p18.79(52.82%)d15.78(44.36%) 0.000734003 - 1.172215616
67 RY*(4)C1 s(10.21%)p2.74(27.94%)d6.06(61.85%) 0.000364128 - 1.617064602
68 RY*(5)C1 s(2.47%)p12.99(32.12%)d26.45(65.41%) 0.000191964 - 1.459961321
69 RY*(6)C1 s(0.83%)p62.83(52.07%)d56.84(47.10%) 0.000169919 - 1.144496380
70 RY*(7)C1 s(18.24%)p3.14(57.33%)d1.34(24.43%) 0.000136888 - 0.757559669
71 RY*(8)C1 s(0.82%)p27.16(22.35%)d93.37(76.83%) 0.000075447 - 1.116660637
72 RY*(9)C1 s(4.76%)p12.84(61.08%)d7.18(34.16%) 0.000044027 - 1.398221759
73 RY*(10)C1 s(26.54%)p2.11(56.12%)d0.65(17.34%) 0.000041195 - 1.692573637
74 RY*(11)C1 s(5.57%)p14.56(81.03%)d2.41(13.41%) 0.000018641 - 0.505444776
75 RY*(12)C1 s(0.03%)p99.99(96.90%)d89.98(3.07%) 0.000000127 - 3.230919119
76 RY*(13)C1 s(5.59%)p1.04(5.84%)d15.86(88.58%) 0.000002874 - 3.081227014
77 RY*(14)C1 s(7.27%)p10.48(76.21%)d2.27(16.52%) 0.000009242 - 2.824016762
78 RY*(15)C1 s(63.63%)p0.11(7.01%)d0.46(29.36%) 0.000004097 - 1.764926800
79 RY*(16)C1 s(1.09%)p6.26(6.86%)d84.08(92.05%) 0.000000486 - 3.049939572
80 RY*(17)C1 s(3.27%)p18.79(61.44%)d10.79(35.29%) 0.000008259 - 2.242596875
81 RY*(18)C1 s(0.91%)p7.59(6.89%)d99.99(92.21%) 0.000000580 - 2.840912015
82 RY*(19)C1 s(6.95%)p2.68(18.63%)d10.72(74.42%) 0.000005044 - 1.565477116
83 RY*(20)C1 s(4.91%)p2.71(13.32%)d16.66(81.78%) 0.000004474 - 3.339063810
84 RY*(21)C1 s(97.81%)p0.02(1.90%)d0.00(0.28%) 0.000000738 - 21.360123407
85 RY*(22)C1 s(4.95%)p1.83(9.08%)d17.35(85.96%) 0.000002750 - 3.125960343
86 RY*(1)C2 s(0.37%)p99.99(87.53%)d32.26(12.09%) 0.004845172 - 1.503197319
87 RY*(2)C2 s(0.29%)p99.99(91.66%)d27.68(8.05%) 0.003350103 - 1.246143983
88 RY*(3)C2 s(0.97%)p89.41(86.94%)d12.43(12.09%) 0.001693855 - 0.878177759
89 RY*(4)C2 s(35.24%)p0.37(13.09%)d1.47(51.67%) 0.000951844 - 1.879307542
90 RY*(5)C2 s(0.12%)p99.99(27.88%)d99.99(71.99%) 0.000560396 - 2.946137505
91 RY*(6)C2 s(0.43%)p31.07(13.32%)d99.99(86.25%) 0.000462661 - 2.899573708
92 RY*(7)C2 s(38.83%)p1.12(43.54%)d0.45(17.63%) 0.000402019 - 1.559518178
93 RY*(8)C2 s(17.92%)p2.15(38.62%)d2.42(43.46%) 0.000222993 - 1.521591596
94 RY*(9)C2 s(4.07%)p5.76(23.45%)d17.82(72.49%) 0.000196943 - 1.580999419
95 RY*(10)C2 s(2.47%)p3.36(8.30%)d36.13(89.23%) 0.000118663 - 2.500499378
96 RY*(11)C2 s(13.30%)p1.08(14.39%)d5.44(72.31%) 0.000087642 - 4.034097882
97 RY*(12)C2 s(61.69%)p0.35(21.32%)d0.28(16.98%) 0.000059061 - 2.291936351
98 RY*(13)C2 s(1.40%)p3.49(4.88%)d67.03(93.72%) 0.000057067 - 3.050663334
99 RY*(14)C2 s(1.96%)p19.81(38.84%)d30.20(59.20%) 0.000036749 - 2.179888896
100 RY*(15)C2 s(1.01%)p6.81(6.86%)d91.45(92.13%) 0.000039166 - 2.614250255
101 RY*(16)C2 s(16.17%)p4.22(68.33%)d0.96(15.50%) 0.000040636 - 2.796946514
102 RY*(17)C2 s(0.04%)p99.99(98.49%)d32.87(1.46%) 0.000002392 - 2.844137082
103 RY*(18)C2 s(92.15%)p0.06(5.24%)d0.03(2.61%) 0.000003705 - 18.662311325
104 RY*(19)C2 s(5.51%)p15.74(86.73%)d1.41(7.77%) 0.000006150 - 2.202857827
105 RY*(20)C2 s(0.37%)p58.42(21.58%)d99.99(78.05%) 0.000006483 - 1.831450256
106 RY*(21)C2 s(0.18%)p99.99(98.80%)d5.72(1.02%) 0.000001610 - 0.490879783
107 RY*(22)C2 s(5.63%)p0.06(0.31%)d16.70(94.05%) 0.000001838 - 3.449932920
108 RY*(1)C3 s(2.26%)p39.29(89.00%)d3.86(8.74%) 0.005872298 - 1.323427322
109 RY*(2)C3 s(0.19%)p99.99(96.69%)d16.21(3.12%) 0.002498697 - 1.092637382
110 RY*(3)C3 s(1.70%)p37.82(64.11%)d20.17(34.19%) 0.000863269 - 1.098382866
111 RY*(4)C3 s(8.34%)p2.80(23.34%)d8.19(68.31%) 0.000836639 - 2.102853381
112 RY*(5)C3 s(2.78%)p4.27(11.87%)d30.68(85.35%) 0.000526728 - 1.999530816
113 RY*(6)C3 s(42.98%)p0.52(22.26%)d0.81(34.75%) 0.000411937 - 1.721786879
114 RY*(7)C3 s(29.33%)p0.91(26.66%)d1.50(44.01%) 0.000263302 - 1.814974646
115 RY*(8)C3 s(5.25%)p13.56(71.23%)d4.48(23.52%) 0.000151774 - 2.298695551
116 RY*(9)C3 s(5.22%)p7.36(38.45%)d10.78(56.33%) 0.000138401 - 2.882164288
117 RY*(10)C3 s(4.93%)p4.37(21.57%)d14.90(73.50%) 0.000124999 - 1.582640421
118 RY*(11)C3 s(0.10%)p99.99(39.53%)d99.99(60.37%) 0.000053647 - 0.860820216
119 RY*(12)C3 s(67.44%)p0.31(20.81%)d0.17(11.75%) 0.000059666 - 1.132337442
120 RY*(13)C3 s(3.45%)p14.23(49.09%)d13.76(47.46%) 0.000053298 - 2.023810438
121 RY*(14)C3 s(11.57%)p5.37(62.18%)d2.27(26.25%) 0.000027767 - 3.001433381
122 RY*(15)C3 s(15.07%)p1.70(25.54%)d3.94(59.39%) 0.000031792 - 2.513607719
123 RY*(16)C3 s(0.00%)p1.00(96.54%)d0.04(3.46%) 0.000000130 - 2.901456341
124 RY*(17)C3 s(88.23%)p0.04(3.23%)d0.10(8.54%) 0.000003175 - 18.797456151
125 RY*(18)C3 s(0.04%)p79.25(3.29%)d99.99(96.67%) 0.000001247 - 3.200696871
126 RY*(19)C3 s(3.32%)p11.80(39.15%)d17.34(57.53%) 0.000003636 - 2.698064010
127 RY*(20)C3 s(6.84%)p5.83(39.89%)d7.79(53.27%) 0.000008902 - 3.465528917
128 RY*(21)C3 s(0.04%)p99.99(52.81%)d99.99(47.15%) 0.000001337 - 1.517075457
129 RY*(22)C3 s(1.05%)p2.77(2.91%)d91.29(96.03%) 0.000002179 - 3.801015875
130 RY*(1)C4 s(1.19%)p73.72(87.68%)d9.36(11.13%) 0.005742640 - 1.445462522
131 RY*(2)C4 s(0.43%)p99.99(93.25%)d14.76(6.32%) 0.003139579 - 1.170852597
132 RY*(3)C4 s(0.06%)p99.99(86.87%)d99.99(13.06%) 0.001641372 - 0.884711270
133 RY*(4)C4 s(1.69%)p21.14(35.79%)d36.93(62.52%) 0.001048870 - 2.549522549
134 RY*(5)C4 s(25.64%)p0.86(22.04%)d2.04(52.32%) 0.000716130 - 2.258270760
135 RY*(6)C4 s(0.03%)p6.20(0.20%)d99.99(99.77%) 0.000469669 - 3.218477141
136 RY*(7)C4 s(68.19%)p0.26(17.76%)d0.21(14.04%) 0.000371927 - 1.642303086
137 RY*(8)C4 s(2.09%)p3.42(7.16%)d43.39(90.75%) 0.000148240 - 2.447934592
138 RY*(9)C4 s(12.65%)p3.67(46.46%)d3.23(40.89%) 0.000151100 - 2.243817502
139 RY*(10)C4 s(28.38%)p0.56(16.02%)d1.96(55.60%) 0.000102316 - 2.823702622
140 RY*(11)C4 s(13.88%)p1.94(26.88%)d4.27(59.23%) 0.000084733 - 2.180941144
141 RY*(12)C4 s(4.80%)p1.19(5.72%)d18.64(89.48%) 0.000053649 - 2.741496193
142 RY*(13)C4 s(0.65%)p79.96(51.81%)d73.36(47.54%) 0.000041238 - 3.722438908
143 RY*(14)C4 s(27.03%)p1.03(27.86%)d1.67(45.10%) 0.000045414 - 2.351300189
144 RY*(15)C4 s(1.00%)p83.50(83.42%)d15.59(15.58%) 0.000019497 - 1.268959929
145 RY*(16)C4 s(0.00%)p1.00(93.58%)d0.07(6.42%) 0.000000377 - 0.773344920
146 RY*(17)C4 s(0.00%)p1.00(0.99%)d99.71(99.01%) 0.000000858 - 1.411925676
147 RY*(18)C4 s(0.01%)p99.99(99.93%)d5.06(0.06%) 0.000001310 - 2.585965087
148 RY*(19)C4 s(98.11%)p0.01(0.69%)d0.01(1.20%) 0.000001504 - 19.225640311
149 RY*(20)C4 s(10.21%)p8.11(82.89%)d0.68(6.90%) 0.000006946 - 2.387768822
150 RY*(21)C4 s(0.15%)p83.94(12.83%)d99.99(87.01%) 0.000007535 - 1.765942372
151 RY*(22)C4 s(3.89%)p0.07(0.26%)d24.61(95.84%) 0.000001846 - 3.451994119
152 RY*(1)C5 s(1.75%)p51.21(89.58%)d4.96(8.68%) 0.005652932 - 1.337001860
153 RY*(2)C5 s(0.32%)p99.99(96.64%)d9.65(3.04%) 0.002375470 - 1.063561576
154 RY*(3)C5 s(4.06%)p4.47(18.15%)d19.18(77.79%) 0.000875339 - 2.272196377
155 RY*(4)C5 s(0.60%)p99.99(73.81%)d42.44(25.58%) 0.000834774 - 0.918103637
156 RY*(5)C5 s(4.30%)p3.02(12.98%)d19.22(82.72%) 0.000537824 - 1.952476493
157 RY*(6)C5 s(62.35%)p0.27(16.58%)d0.34(21.07%) 0.000392072 - 1.384708572
158 RY*(7)C5 s(12.91%)p2.71(35.01%)d4.03(52.08%) 0.000312451 - 2.366649766
159 RY*(8)C5 s(3.47%)p9.10(31.55%)d18.74(64.99%) 0.000156853 - 2.250486735
160 RY*(9)C5 s(6.57%)p10.72(70.45%)d3.49(22.97%) 0.000133813 - 2.226863778
161 RY*(10)C5 s(4.37%)p2.47(10.77%)d19.44(84.86%) 0.000130363 - 1.274974430
162 RY*(11)C5 s(5.19%)p6.50(33.77%)d11.75(61.03%) 0.000055799 - 2.373529448
163 RY*(12)C5 s(56.42%)p0.51(28.79%)d0.26(14.78%) 0.000059913 - 1.290029458
164 RY*(13)C5 s(26.98%)p1.42(38.20%)d1.29(34.81%) 0.000041668 - 2.886764763
165 RY*(14)C5 s(8.87%)p7.00(62.07%)d3.28(29.06%) 0.000025000 - 3.060917715
166 RY*(15)C5 s(91.34%)p0.05(4.44%)d0.05(4.22%) 0.000004470 - 19.426244195
167 RY*(16)C5 s(1.58%)p4.90(7.76%)d57.19(90.65%) 0.000011430 - 2.400234324
168 RY*(17)C5 s(1.32%)p71.70(94.51%)d3.16(4.17%) 0.000007451 - 0.477904604
169 RY*(18)C5 s(0.59%)p2.14(1.26%)d99.99(98.16%) 0.000004475 - 3.003682124
170 RY*(19)C5 s(0.01%)p1.00(94.12%)d0.06(5.87%) 0.000000103 - 2.835516466
171 RY*(20)C5 s(0.26%)p99.99(57.74%)d99.99(42.00%) 0.000006348 - 2.413036520
172 RY*(21)C5 s(6.76%)p3.08(20.80%)d10.71(72.44%) 0.000002490 - 2.985828718
173 RY*(22)C5 s(0.13%)p9.07(1.15%)d99.99(98.72%) 0.000002800 - 3.575043473
174 RY*(1)C6 s(0.43%)p99.99(87.85%)d27.01(11.72%) 0.004927157 - 1.498519647
175 RY*(2)C6 s(0.23%)p99.99(91.78%)d35.48(7.99%) 0.003357513 - 1.243245251
176 RY*(3)C6 s(0.96%)p91.31(87.74%)d11.76(11.30%) 0.001766709 - 0.863904217
177 RY*(4)C6 s(37.92%)p0.31(11.61%)d1.33(50.47%) 0.000941041 - 1.861464407
178 RY*(5)C6 s(0.33%)p91.99(30.05%)d99.99(69.62%) 0.000559759 - 2.943237176
179 RY*(6)C6 s(0.14%)p86.57(12.06%)d99.99(87.80%) 0.000448126 - 2.937916365
180 RY*(7)C6 s(37.62%)p1.17(44.16%)d0.48(18.22%) 0.000401830 - 1.595228632
181 RY*(8)C6 s(15.94%)p2.24(35.72%)d3.03(48.33%) 0.000224992 - 1.592900356
182 RY*(9)C6 s(5.21%)p5.17(26.93%)d13.02(67.86%) 0.000197172 - 1.628528459
183 RY*(10)C6 s(2.65%)p2.86(7.59%)d33.82(89.76%) 0.000120884 - 2.491535752
184 RY*(11)C6 s(10.19%)p1.21(12.31%)d7.61(77.50%) 0.000096798 - 3.481896311
185 RY*(12)C6 s(63.80%)p0.28(17.78%)d0.29(18.42%) 0.000063339 - 2.459540098
186 RY*(13)C6 s(0.69%)p5.40(3.73%)d99.99(95.58%) 0.000059453 - 2.948604871
187 RY*(14)C6 s(10.86%)p3.75(40.72%)d4.46(48.42%) 0.000039371 - 2.072933368
188 RY*(15)C6 s(5.80%)p12.96(75.09%)d3.30(19.11%) 0.000042209 - 3.062422321
189 RY*(16)C6 s(2.95%)p1.68(4.96%)d31.23(92.09%) 0.000034939 - 2.480845414
190 RY*(17)C6 s(0.03%)p99.99(98.70%)d37.15(1.27%) 0.000001611 - 2.837418150
191 RY*(18)C6 s(4.05%)p22.23(90.02%)d1.46(5.93%) 0.000006420 - 2.179436161
192 RY*(19)C6 s(93.83%)p0.05(4.60%)d0.02(1.57%) 0.000004342 - 19.010630907
193 RY*(20)C6 s(0.84%)p21.55(18.12%)d96.40(81.04%) 0.000006659 - 1.834910806
194 RY*(21)C6 s(0.10%)p99.99(98.22%)d16.31(1.67%) 0.000002199 - 0.487400169
195 RY*(22)C6 s(5.57%)p0.07(0.37%)d16.89(94.06%) 0.000001681 - 3.439580484
196 RY*(1)C7 s(0.74%)p99.99(93.94%)d7.19(5.32%) 0.004807965 - 1.352364722
197 RY*(2)C7 s(0.00%)p1.00(91.87%)d0.09(8.13%) 0.004202655 - 1.444569060
198 RY*(3)C7 s(13.86%)p3.14(43.50%)d3.08(42.64%) 0.001380281 - 1.513961632
199 RY*(4)C7 s(0.76%)p21.36(16.26%)d99.99(82.98%) 0.001023656 - 2.211000016
200 RY*(5)C7 s(7.12%)p0.33(2.37%)d12.72(90.51%) 0.000616590 - 2.405435797
201 RY*(6)C7 s(0.95%)p3.39(3.23%)d99.99(95.82%) 0.000461464 - 2.445468744
202 RY*(7)C7 s(5.43%)p5.95(32.32%)d11.46(62.24%) 0.000390057 - 1.355697878
203 RY*(8)C7 s(0.57%)p64.23(36.46%)d99.99(62.97%) 0.000352644 - 2.817600973
204 RY*(9)C7 s(74.36%)p0.10(7.70%)d0.24(17.94%) 0.000316704 - 1.536158900
205 RY*(10)C7 s(0.00%)p1.00(48.13%)d1.08(51.87%) 0.000197222 - 2.514862167
206 RY*(11)C7 s(13.40%)p3.12(41.81%)d3.34(44.79%) 0.000113100 - 3.127898036
207 RY*(12)C7 s(0.06%)p99.99(44.49%)d99.99(55.44%) 0.000085253 - 2.566886403
208 RY*(13)C7 s(2.01%)p18.24(36.70%)d30.46(61.29%) 0.000065675 - 2.849319249
209 RY*(14)C7 s(0.01%)p99.99(20.07%)d99.99(79.92%) 0.000061323 - 2.181577480
210 RY*(15)C7 s(1.26%)p55.77(70.03%)d22.86(28.71%) 0.000053535 - 1.072850117
211 RY*(16)C7 s(72.86%)p0.26(19.29%)d0.11(7.84%) 0.000037876 - 2.657196849
212 RY*(17)C7 s(0.24%)p99.99(55.59%)d99.99(44.18%) 0.000016068 - 2.075048812
213 RY*(18)C7 s(0.13%)p99.99(99.05%)d6.06(0.81%) 0.000000105 - 2.865631754
214 RY*(19)C7 s(2.94%)p28.85(84.87%)d4.14(12.19%) 0.000007565 - 2.030183098
215 RY*(20)C7 s(2.11%)p23.33(49.23%)d23.06(48.66%) 0.000000674 - 1.373690983
216 RY*(21)C7 s(96.65%)p0.02(2.09%)d0.01(1.26%) 0.000002879 - 18.394863483
217 RY*(22)C7 s(4.76%)p0.21(0.98%)d19.81(94.26%) 0.000002339 - 3.412046415
218 RY*(1)N8 s(3.52%)p25.30(89.12%)d2.09(7.36%) 0.003726762 - 0.550383382
219 RY*(2)N8 s(0.00%)p1.00(91.98%)d0.09(8.02%) 0.001522345 - 0.876051568
220 RY*(3)N8 s(3.37%)p28.18(94.86%)d0.53(1.77%) 0.000375439 - 0.929886085
221 RY*(4)N8 s(18.66%)p1.83(34.21%)d2.53(47.14%) 0.000307626 - 2.121250117
222 RY*(5)N8 s(0.00%)p1.00(65.07%)d0.54(34.93%) 0.000167122 - 1.157793188
223 RY*(6)N8 s(0.02%)p99.99(17.44%)d99.99(82.54%) 0.000088515 - 2.232273128
224 RY*(7)N8 s(7.05%)p4.08(28.75%)d9.11(64.20%) 0.000069719 - 1.221153404
225 RY*(8)N8 s(13.70%)p4.67(64.02%)d1.63(22.29%) 0.000051464 - 0.935178474
226 RY*(9)N8 s(0.00%)p1.00(19.11%)d4.23(80.89%) 0.000048635 - 1.471983935
227 RY*(10)N8 s(40.97%)p0.57(23.55%)d0.87(35.49%) 0.000037267 - 1.376899164
228 RY*(11)N8 s(12.98%)p6.27(81.42%)d0.43(5.60%) 0.000005843 - 3.121491404
229 RY*(12)N8 s(0.74%)p17.54(12.92%)d99.99(86.34%) 0.000014698 - 1.590192077
230 RY*(13)N8 s(99.84%)p0.00(0.01%)d0.00(0.15%) 0.000000156 - 35.206779591
231 RY*(14)N8 s(0.00%)p1.00(6.92%)d13.46(93.08%) 0.000006132 - 4.049751073
232 RY*(15)N8 s(0.00%)p1.00(99.28%)d0.01(0.72%) 0.000004499 - 4.560493751
233 RY*(16)N8 s(0.01%)p1.00(5.21%)d18.18(94.78%) 0.000000064 - 4.685623949
234 RY*(17)N8 s(69.67%)p0.13(9.27%)d0.30(21.06%) 0.000005299 - 1.413214175
235 RY*(18)N8 s(0.00%)p1.00(0.51%)d99.99(99.49%) 0.000001494 - 4.921327225
236 RY*(19)N8 s(0.09%)p99.99(97.64%)d26.76(2.28%) 0.000000738 - 3.840223329
237 RY*(20)N8 s(0.08%)p6.45(0.52%)d99.99(99.40%) 0.000002810 - 5.021622507
238 RY*(21)N8 s(29.37%)p1.98(58.00%)d0.43(12.63%) 0.000005391 - 1.168977887
239 RY*(22)N8 s(0.15%)p5.01(0.77%)d99.99(99.07%) 0.000000341 - 4.869978731
240 RY*(1)H9 s(93.95%)p0.06(6.05%) 0.000778099 - 1.046856483
241 RY*(2)H9 s(14.69%)p5.81(85.31%) 0.000512990 - 2.059724915
242 RY*(3)H9 s(9.37%)p9.68(90.63%) 0.000174711 - 2.282974335
243 RY*(4)H9 s(73.79%)p0.36(26.21%) 0.000181648 - 2.074314927
244 RY*(5)H9 s(8.24%)p11.13(91.76%) 0.000023051 - 2.616575251
245 RY*(1)H10 s(93.96%)p0.06(6.04%) 0.000783085 - 1.044730772
246 RY*(2)H10 s(14.93%)p5.70(85.07%) 0.000512356 - 2.061546551
247 RY*(3)H10 s(9.29%)p9.77(90.71%) 0.000175168 - 2.282135249
248 RY*(4)H10 s(73.58%)p0.36(26.42%) 0.000181950 - 2.075235267
249 RY*(5)H10 s(8.27%)p11.08(91.73%) 0.000022952 - 2.616072120
250 RY*(1)C11 s(1.19%)p80.52(96.14%)d2.23(2.66%) 0.003240831 - 0.748861724
251 RY*(2)C11 s(28.99%)p2.00(57.89%)d0.45(13.12%) 0.001008116 - 1.102242109
252 RY*(3)C11 s(3.57%)p15.03(53.58%)d12.02(42.85%) 0.000743433 - 1.165596340
253 RY*(4)C11 s(9.89%)p2.81(27.84%)d6.29(62.27%) 0.000361979 - 1.643478525
254 RY*(5)C11 s(2.13%)p16.78(35.73%)d29.19(62.14%) 0.000188740 - 1.301165853
255 RY*(6)C11 s(0.81%)p60.05(48.73%)d62.19(50.46%) 0.000168521 - 1.333997011
256 RY*(7)C11 s(18.60%)p3.07(57.07%)d1.31(24.32%) 0.000135825 - 0.730586551
257 RY*(8)C11 s(0.76%)p28.64(21.87%)d99.99(77.37%) 0.000070250 - 1.162595919
258 RY*(9)C11 s(5.25%)p11.75(61.71%)d6.29(33.04%) 0.000044404 - 1.382264307
259 RY*(10)C11 s(27.39%)p1.99(54.42%)d0.66(18.19%) 0.000040772 - 1.578588012
260 RY*(11)C11 s(6.12%)p13.68(83.69%)d1.67(10.20%) 0.000018784 - 0.461776404
261 RY*(12)C11 s(0.04%)p99.99(96.92%)d68.08(3.04%) 0.000000120 - 3.234200312
262 RY*(13)C11 s(6.10%)p0.92(5.63%)d14.46(88.27%) 0.000002898 - 3.048900085
263 RY*(14)C11 s(6.87%)p11.20(77.02%)d2.34(16.11%) 0.000009259 - 2.834355706
264 RY*(15)C11 s(62.45%)p0.13(7.88%)d0.48(29.68%) 0.000003956 - 1.842265139
265 RY*(16)C11 s(1.19%)p6.01(7.13%)d77.26(91.69%) 0.000000384 - 3.036972441
266 RY*(17)C11 s(3.42%)p17.51(59.88%)d10.73(36.70%) 0.000007703 - 2.244825329
267 RY*(18)C11 s(0.93%)p7.10(6.62%)d99.23(92.45%) 0.000000392 - 2.865084655
268 RY*(19)C11 s(6.81%)p2.55(17.34%)d11.13(75.84%) 0.000004993 - 1.572883742
269 RY*(20)C11 s(4.68%)p2.88(13.46%)d17.51(81.87%) 0.000004574 - 3.343060029
270 RY*(21)C11 s(97.82%)p0.02(1.90%)d0.00(0.29%) 0.000000758 - 21.356610292
271 RY*(22)C11 s(5.00%)p1.58(7.91%)d17.40(87.09%) 0.000002675 - 3.162604534
272 RY*(1)H12 s(96.04%)p0.04(3.96%) 0.000742692 - 0.983596367
273 RY*(2)H12 s(83.94%)p0.19(16.06%) 0.000101872 - 2.205358606
274 RY*(3)H12 s(0.02%)p99.99(99.98%) 0.000105692 - 1.945894963
275 RY*(4)H12 s(3.61%)p26.70(96.39%) 0.000083179 - 2.223110493
276 RY*(5)H12 s(16.42%)p5.09(83.58%) 0.000025551 - 2.418949286
277 RY*(1)H13 s(99.66%)p0.00(0.34%) 0.001183868 - 0.666091425
278 RY*(2)H13 s(47.06%)p1.12(52.94%) 0.000135735 - 2.052527063
279 RY*(3)H13 s(2.66%)p36.66(97.34%) 0.000122106 - 2.082763491
280 RY*(4)H13 s(42.02%)p1.38(57.98%) 0.000058368 - 2.465720927
281 RY*(5)H13 s(8.63%)p10.59(91.37%) 0.000052385 - 2.524887810
282 RY*(1)H14 s(99.87%)p0.00(0.13%) 0.001230596 - 0.634677800
283 RY*(2)H14 s(45.84%)p1.18(54.16%) 0.000137669 - 2.081625605
284 RY*(3)H14 s(9.94%)p9.06(90.06%) 0.000106640 - 2.105716595
285 RY*(4)H14 s(36.53%)p1.74(63.47%) 0.000057451 - 2.487802754
286 RY*(5)H14 s(7.85%)p11.73(92.15%) 0.000053539 - 2.512856069
287 RY*(1)H15 s(99.43%)p0.01(0.57%) 0.000842248 - 1.464132831
288 RY*(2)H15 s(0.00%)p1.00(100.00%) 0.000190678 - 1.976427982
289 RY*(3)H15 s(84.60%)p0.18(15.40%) 0.000137633 - 2.014345572
290 RY*(4)H15 s(12.63%)p6.92(87.37%) 0.000037889 - 2.601794085
291 RY*(5)H15 s(3.38%)p28.59(96.62%) 0.000041196 - 2.637600117
292 RY*(1)C16 s(0.01%)p99.99(97.15%)d99.99(2.83%) 0.003339734 - 0.717010338
293 RY*(2)C16 s(0.01%)p1.00(41.68%)d1.40(58.31%) 0.000936570 - 1.007048478
294 RY*(3)C16 s(12.31%)p6.23(76.63%)d0.90(11.07%) 0.000490166 - 0.705321998
295 RY*(4)C16 s(14.01%)p2.81(39.43%)d3.32(46.56%) 0.000236018 - 2.988647060
296 RY*(5)C16 s(0.40%)p83.73(33.63%)d99.99(65.97%) 0.000182811 - 1.296705182
297 RY*(6)C16 s(0.13%)p99.99(29.67%)d99.99(70.19%) 0.000092423 - 1.007674361
298 RY*(7)C16 s(28.43%)p0.84(23.79%)d1.68(47.78%) 0.000082704 - 1.349375519
299 RY*(8)C16 s(0.56%)p77.57(43.15%)d99.99(56.29%) 0.000063787 - 1.211254074
300 RY*(9)C16 s(10.24%)p4.39(44.98%)d4.37(44.78%) 0.000026446 - 1.117770710
301 RY*(10)C16 s(8.06%)p6.62(53.36%)d4.79(38.58%) 0.000019966 - 1.221668509
302 RY*(11)C16 s(0.01%)p99.99(84.85%)d99.99(15.14%) 0.000000600 - 0.474652360
303 RY*(12)C16 s(0.00%)p1.00(95.87%)d0.04(4.13%) 0.000000006 - 3.115368981
304 RY*(13)C16 s(0.52%)p99.99(73.21%)d50.92(26.27%) 0.000008000 - 1.569028654
305 RY*(14)C16 s(0.10%)p99.99(15.71%)d99.99(84.19%) 0.000003781 - 3.171381083
306 RY*(15)C16 s(96.67%)p0.03(2.86%)d0.00(0.46%) 0.000000434 - 21.971194388
307 RY*(16)C16 s(0.00%)p1.00(4.44%)d21.54(95.56%) 0.000000027 - 2.757697966
308 RY*(17)C16 s(49.46%)p0.39(19.29%)d0.63(31.24%) 0.000002472 - 1.068327764
309 RY*(18)C16 s(0.00%)p1.00(0.17%)d99.99(99.83%) 0.000000014 - 3.458662550
310 RY*(19)C16 s(0.41%)p99.99(90.18%)d23.08(9.41%) 0.000002654 - 3.023487251
311 RY*(20)C16 s(8.12%)p0.80(6.49%)d10.52(85.39%) 0.000003139 - 3.190837621
312 RY*(21)C16 s(62.48%)p0.25(15.81%)d0.35(21.71%) 0.000006131 - 1.441454557
313 RY*(22)C16 s(8.08%)p0.99(8.01%)d10.39(83.91%) 0.000001121 - 3.244414513
314 RY*(1)H17 s(95.72%)p0.04(4.28%) 0.000731491 - 0.887240077
315 RY*(2)H17 s(53.07%)p0.88(46.93%) 0.000107857 - 2.118542712
316 RY*(3)H17 s(0.02%)p99.99(99.98%) 0.000097767 - 1.944020222
317 RY*(4)H17 s(37.05%)p1.70(62.95%) 0.000073139 - 2.356920633
318 RY*(5)H17 s(14.18%)p6.05(85.82%) 0.000025817 - 2.452062782
319 RY*(1)H18 s(97.82%)p0.02(2.18%) 0.000798255 - 0.715834164
320 RY*(2)H18 s(43.69%)p1.29(56.31%) 0.000143051 - 2.039639505
321 RY*(3)H18 s(4.37%)p21.89(95.63%) 0.000099851 - 2.013929650
322 RY*(4)H18 s(52.11%)p0.92(47.89%) 0.000061476 - 2.303758771
323 RY*(5)H18 s(2.03%)p48.36(97.97%) 0.000046435 - 2.718455838
324 RY*(1)H19 s(97.88%)p0.02(2.12%) 0.000807202 - 0.708479623
325 RY*(2)H19 s(43.88%)p1.28(56.12%) 0.000143653 - 2.042111675
326 RY*(3)H19 s(4.43%)p21.58(95.57%) 0.000099766 - 2.013934276
327 RY*(4)H19 s(52.46%)p0.91(47.54%) 0.000061356 - 2.278816839
328 RY*(5)H19 s(1.36%)p72.33(98.64%) 0.000046790 - 2.747133704
329 RY*(1)H20 s(99.51%)p0.00(0.49%) 0.000762416 - 1.472035730
330 RY*(2)H20 s(0.00%)p1.00(100.00%) 0.000191637 - 1.974814006
331 RY*(3)H20 s(82.89%)p0.21(17.11%) 0.000136400 - 2.024914896
332 RY*(4)H20 s(11.76%)p7.51(88.24%) 0.000038809 - 2.600873348
333 RY*(5)H20 s(5.89%)p15.99(94.11%) 0.000047354 - 2.613485298
334 RY*(1)H21 s(99.86%)p0.00(0.14%) 0.001234385 - 0.635999887
335 RY*(2)H21 s(46.47%)p1.15(53.53%) 0.000137790 - 2.081801395
336 RY*(3)H21 s(9.48%)p9.55(90.52%) 0.000106784 - 2.104438707
337 RY*(4)H21 s(36.29%)p1.76(63.71%) 0.000057423 - 2.491165639
338 RY*(5)H21 s(7.92%)p11.62(92.08%) 0.000053300 - 2.508752016
339 RY*(1)H22 s(99.66%)p0.00(0.34%) 0.001183478 - 0.666309027
340 RY*(2)H22 s(47.62%)p1.10(52.38%) 0.000135754 - 2.051969789
341 RY*(3)H22 s(2.15%)p45.55(97.85%) 0.000122353 - 2.082088199
342 RY*(4)H22 s(42.14%)p1.37(57.86%) 0.000058415 - 2.464156405
343 RY*(5)H22 s(8.47%)p10.81(91.53%) 0.000052194 - 2.526023394
344 RY*(1)H23 s(95.99%)p0.04(4.01%) 0.000758764 - 0.978488143
345 RY*(2)H23 s(83.41%)p0.20(16.59%) 0.000100321 - 2.214145602
346 RY*(3)H23 s(0.02%)p99.99(99.98%) 0.000105837 - 1.945747262
347 RY*(4)H23 s(3.88%)p24.80(96.12%) 0.000082321 - 2.220623479
348 RY*(5)H23 s(16.73%)p4.98(83.27%) 0.000025522 - 2.418369045

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 121, 122 1.982133189 - -0.619324619
2 BD(1)C1-H21 123, 124 1.980797302 - -0.497768455
3 BD(1)C1-H22 125, 126 1.979876454 - -0.500348779
4 BD(1)C1-H23 127, 128 1.989020177 - -0.499896215
5 BD(1)C2-C3 129, 130 1.970501669 - -0.679231574
6 BD(2)C2-C3 131, 132 1.699661618 - -0.235605602
7 BD(1)C2-C7 133, 134 1.966181162 - -0.675920716
8 BD(1)C3-C4 135, 136 1.971294064 - -0.672590499
9 BD(1)C3-H20 137, 138 1.978834801 - -0.497376933
10 BD(1)C4-C5 139, 140 1.971656282 - -0.675265693
11 BD(2)C4-C5 141, 142 1.675708058 - -0.231273269
12 BD(1)C4-C16 143, 144 1.982804650 - -0.611142245
13 BD(1)C5-C6 145, 146 1.970308495 - -0.676678562
14 BD(1)C5-H15 147, 148 1.979068232 - -0.497394445
15 BD(1)C6-C7 149, 150 1.966290473 - -0.677599721
16 BD(2)C6-C7 151, 152 1.630459502 - -0.235966906
17 BD(1)C6-C11 153, 154 1.982075302 - -0.618697201
18 BD(1)C7-N8 155, 156 1.990491615 - -0.782230251
19 BD(1)N8-H9 157, 158 1.987027728 - -0.638483925
20 BD(1)N8-H10 159, 160 1.986991730 - -0.638516664
21 BD(1)C11-H12 161, 162 1.989052246 - -0.499556575
22 BD(1)C11-H13 163, 164 1.979981418 - -0.499989424
23 BD(1)C11-H14 165, 166 1.980868310 - -0.497428276
24 BD(1)C16-H17 167, 168 1.989680574 - -0.490739588
25 BD(1)C16-H18 169, 170 1.981462604 - -0.488361148
26 BD(1)C16-H19 171, 172 1.981400240 - -0.488403688
27 CR(1)C1 173 1.999300311 - -10.023227209
28 CR(1)C2 174 1.998957161 - -10.021787796
29 CR(1)C3 175 1.998950635 - -10.003631727
30 CR(1)C4 176 1.999025376 - -10.015463019
31 CR(1)C5 177 1.998955597 - -10.003691752
32 CR(1)C6 178 1.998954877 - -10.020714414
33 CR(1)C7 179 1.998805436 - -10.054055955
34 CR(1)N8 180 1.999424344 - -14.143810975
35 CR(1)C11 181 1.999301266 - -10.022958711
36 CR(1)C16 182 1.999303140 - -10.014258127
37 LP(1)N8 183 1.859884751 - -0.299964680
38 RY*(1)C1 184 0.003243064 - 0.749568086
39 RY*(2)C1 185 0.001016318 - 1.105491426
40 RY*(3)C1 186 0.000734003 - 1.172215616
41 RY*(4)C1 187 0.000364128 - 1.617064602
42 RY*(5)C1 188 0.000191964 - 1.459961321
43 RY*(6)C1 189 0.000169919 - 1.144496380
44 RY*(7)C1 190 0.000136888 - 0.757559669
45 RY*(8)C1 191 0.000075447 - 1.116660637
46 RY*(9)C1 192 0.000044027 - 1.398221759
47 RY*(10)C1 193 0.000041195 - 1.692573637
48 RY*(11)C1 194 0.000018641 - 0.505444776
49 RY*(12)C1 195 0.000000127 - 3.230919119
50 RY*(13)C1 196 0.000002874 - 3.081227014
51 RY*(14)C1 197 0.000009242 - 2.824016762
52 RY*(15)C1 198 0.000004097 - 1.764926800
53 RY*(16)C1 199 0.000000486 - 3.049939572
54 RY*(17)C1 200 0.000008259 - 2.242596875
55 RY*(18)C1 201 0.000000580 - 2.840912015
56 RY*(19)C1 202 0.000005044 - 1.565477116
57 RY*(20)C1 203 0.000004474 - 3.339063810
58 RY*(21)C1 204 0.000000738 - 21.360123407
59 RY*(22)C1 205 0.000002750 - 3.125960343
60 RY*(1)C2 206 0.004845172 - 1.503197319
61 RY*(2)C2 207 0.003350103 - 1.246143983
62 RY*(3)C2 208 0.001693855 - 0.878177759
63 RY*(4)C2 209 0.000951844 - 1.879307542
64 RY*(5)C2 210 0.000560396 - 2.946137505
65 RY*(6)C2 211 0.000462661 - 2.899573708
66 RY*(7)C2 212 0.000402019 - 1.559518178
67 RY*(8)C2 213 0.000222993 - 1.521591596
68 RY*(9)C2 214 0.000196943 - 1.580999419
69 RY*(10)C2 215 0.000118663 - 2.500499378
70 RY*(11)C2 216 0.000087642 - 4.034097882
71 RY*(12)C2 217 0.000059061 - 2.291936351
72 RY*(13)C2 218 0.000057067 - 3.050663334
73 RY*(14)C2 219 0.000036749 - 2.179888896
74 RY*(15)C2 220 0.000039166 - 2.614250255
75 RY*(16)C2 221 0.000040636 - 2.796946514
76 RY*(17)C2 222 0.000002392 - 2.844137082
77 RY*(18)C2 223 0.000003705 - 18.662311325
78 RY*(19)C2 224 0.000006150 - 2.202857827
79 RY*(20)C2 225 0.000006483 - 1.831450256
80 RY*(21)C2 226 0.000001610 - 0.490879783
81 RY*(22)C2 227 0.000001838 - 3.449932920
82 RY*(1)C3 228 0.005872298 - 1.323427322
83 RY*(2)C3 229 0.002498697 - 1.092637382
84 RY*(3)C3 230 0.000863269 - 1.098382866
85 RY*(4)C3 231 0.000836639 - 2.102853381
86 RY*(5)C3 232 0.000526728 - 1.999530816
87 RY*(6)C3 233 0.000411937 - 1.721786879
88 RY*(7)C3 234 0.000263302 - 1.814974646
89 RY*(8)C3 235 0.000151774 - 2.298695551
90 RY*(9)C3 236 0.000138401 - 2.882164288
91 RY*(10)C3 237 0.000124999 - 1.582640421
92 RY*(11)C3 238 0.000053647 - 0.860820216
93 RY*(12)C3 239 0.000059666 - 1.132337442
94 RY*(13)C3 240 0.000053298 - 2.023810438
95 RY*(14)C3 241 0.000027767 - 3.001433381
96 RY*(15)C3 242 0.000031792 - 2.513607719
97 RY*(16)C3 243 0.000000130 - 2.901456341
98 RY*(17)C3 244 0.000003175 - 18.797456151
99 RY*(18)C3 245 0.000001247 - 3.200696871
100 RY*(19)C3 246 0.000003636 - 2.698064010
101 RY*(20)C3 247 0.000008902 - 3.465528917
102 RY*(21)C3 248 0.000001337 - 1.517075457
103 RY*(22)C3 249 0.000002179 - 3.801015875
104 RY*(1)C4 250 0.005742640 - 1.445462522
105 RY*(2)C4 251 0.003139579 - 1.170852597
106 RY*(3)C4 252 0.001641372 - 0.884711270
107 RY*(4)C4 253 0.001048870 - 2.549522549
108 RY*(5)C4 254 0.000716130 - 2.258270760
109 RY*(6)C4 255 0.000469669 - 3.218477141
110 RY*(7)C4 256 0.000371927 - 1.642303086
111 RY*(8)C4 257 0.000148240 - 2.447934592
112 RY*(9)C4 258 0.000151100 - 2.243817502
113 RY*(10)C4 259 0.000102316 - 2.823702622
114 RY*(11)C4 260 0.000084733 - 2.180941144
115 RY*(12)C4 261 0.000053649 - 2.741496193
116 RY*(13)C4 262 0.000041238 - 3.722438908
117 RY*(14)C4 263 0.000045414 - 2.351300189
118 RY*(15)C4 264 0.000019497 - 1.268959929
119 RY*(16)C4 265 0.000000377 - 0.773344920
120 RY*(17)C4 266 0.000000858 - 1.411925676
121 RY*(18)C4 267 0.000001310 - 2.585965087
122 RY*(19)C4 268 0.000001504 - 19.225640311
123 RY*(20)C4 269 0.000006946 - 2.387768822
124 RY*(21)C4 270 0.000007535 - 1.765942372
125 RY*(22)C4 271 0.000001846 - 3.451994119
126 RY*(1)C5 272 0.005652932 - 1.337001860
127 RY*(2)C5 273 0.002375470 - 1.063561576
128 RY*(3)C5 274 0.000875339 - 2.272196377
129 RY*(4)C5 275 0.000834774 - 0.918103637
130 RY*(5)C5 276 0.000537824 - 1.952476493
131 RY*(6)C5 277 0.000392072 - 1.384708572
132 RY*(7)C5 278 0.000312451 - 2.366649766
133 RY*(8)C5 279 0.000156853 - 2.250486735
134 RY*(9)C5 280 0.000133813 - 2.226863778
135 RY*(10)C5 281 0.000130363 - 1.274974430
136 RY*(11)C5 282 0.000055799 - 2.373529448
137 RY*(12)C5 283 0.000059913 - 1.290029458
138 RY*(13)C5 284 0.000041668 - 2.886764763
139 RY*(14)C5 285 0.000025000 - 3.060917715
140 RY*(15)C5 286 0.000004470 - 19.426244195
141 RY*(16)C5 287 0.000011430 - 2.400234324
142 RY*(17)C5 288 0.000007451 - 0.477904604
143 RY*(18)C5 289 0.000004475 - 3.003682124
144 RY*(19)C5 290 0.000000103 - 2.835516466
145 RY*(20)C5 291 0.000006348 - 2.413036520
146 RY*(21)C5 292 0.000002490 - 2.985828718
147 RY*(22)C5 293 0.000002800 - 3.575043473
148 RY*(1)C6 294 0.004927157 - 1.498519647
149 RY*(2)C6 295 0.003357513 - 1.243245251
150 RY*(3)C6 296 0.001766709 - 0.863904217
151 RY*(4)C6 297 0.000941041 - 1.861464407
152 RY*(5)C6 298 0.000559759 - 2.943237176
153 RY*(6)C6 299 0.000448126 - 2.937916365
154 RY*(7)C6 300 0.000401830 - 1.595228632
155 RY*(8)C6 301 0.000224992 - 1.592900356
156 RY*(9)C6 302 0.000197172 - 1.628528459
157 RY*(10)C6 303 0.000120884 - 2.491535752
158 RY*(11)C6 304 0.000096798 - 3.481896311
159 RY*(12)C6 305 0.000063339 - 2.459540098
160 RY*(13)C6 306 0.000059453 - 2.948604871
161 RY*(14)C6 307 0.000039371 - 2.072933368
162 RY*(15)C6 308 0.000042209 - 3.062422321
163 RY*(16)C6 309 0.000034939 - 2.480845414
164 RY*(17)C6 310 0.000001611 - 2.837418150
165 RY*(18)C6 311 0.000006420 - 2.179436161
166 RY*(19)C6 312 0.000004342 - 19.010630907
167 RY*(20)C6 313 0.000006659 - 1.834910806
168 RY*(21)C6 314 0.000002199 - 0.487400169
169 RY*(22)C6 315 0.000001681 - 3.439580484
170 RY*(1)C7 316 0.004807965 - 1.352364722
171 RY*(2)C7 317 0.004202655 - 1.444569060
172 RY*(3)C7 318 0.001380281 - 1.513961632
173 RY*(4)C7 319 0.001023656 - 2.211000016
174 RY*(5)C7 320 0.000616590 - 2.405435797
175 RY*(6)C7 321 0.000461464 - 2.445468744
176 RY*(7)C7 322 0.000390057 - 1.355697878
177 RY*(8)C7 323 0.000352644 - 2.817600973
178 RY*(9)C7 324 0.000316704 - 1.536158900
179 RY*(10)C7 325 0.000197222 - 2.514862167
180 RY*(11)C7 326 0.000113100 - 3.127898036
181 RY*(12)C7 327 0.000085253 - 2.566886403
182 RY*(13)C7 328 0.000065675 - 2.849319249
183 RY*(14)C7 329 0.000061323 - 2.181577480
184 RY*(15)C7 330 0.000053535 - 1.072850117
185 RY*(16)C7 331 0.000037876 - 2.657196849
186 RY*(17)C7 332 0.000016068 - 2.075048812
187 RY*(18)C7 333 0.000000105 - 2.865631754
188 RY*(19)C7 334 0.000007565 - 2.030183098
189 RY*(20)C7 335 0.000000674 - 1.373690983
190 RY*(21)C7 336 0.000002879 - 18.394863483
191 RY*(22)C7 337 0.000002339 - 3.412046415
192 RY*(1)N8 338 0.003726762 - 0.550383382
193 RY*(2)N8 339 0.001522345 - 0.876051568
194 RY*(3)N8 340 0.000375439 - 0.929886085
195 RY*(4)N8 341 0.000307626 - 2.121250117
196 RY*(5)N8 342 0.000167122 - 1.157793188
197 RY*(6)N8 343 0.000088515 - 2.232273128
198 RY*(7)N8 344 0.000069719 - 1.221153404
199 RY*(8)N8 345 0.000051464 - 0.935178474
200 RY*(9)N8 346 0.000048635 - 1.471983935
201 RY*(10)N8 347 0.000037267 - 1.376899164
202 RY*(11)N8 348 0.000005843 - 3.121491404
203 RY*(12)N8 349 0.000014698 - 1.590192077
204 RY*(13)N8 350 0.000000156 - 35.206779591
205 RY*(14)N8 351 0.000006132 - 4.049751073
206 RY*(15)N8 352 0.000004499 - 4.560493751
207 RY*(16)N8 353 0.000000064 - 4.685623949
208 RY*(17)N8 354 0.000005299 - 1.413214175
209 RY*(18)N8 355 0.000001494 - 4.921327225
210 RY*(19)N8 356 0.000000738 - 3.840223329
211 RY*(20)N8 357 0.000002810 - 5.021622507
212 RY*(21)N8 358 0.000005391 - 1.168977887
213 RY*(22)N8 359 0.000000341 - 4.869978731
214 RY*(1)H9 360 0.000778099 - 1.046856483
215 RY*(2)H9 361 0.000512990 - 2.059724915
216 RY*(3)H9 362 0.000174711 - 2.282974335
217 RY*(4)H9 363 0.000181648 - 2.074314927
218 RY*(5)H9 364 0.000023051 - 2.616575251
219 RY*(1)H10 365 0.000783085 - 1.044730772
220 RY*(2)H10 366 0.000512356 - 2.061546551
221 RY*(3)H10 367 0.000175168 - 2.282135249
222 RY*(4)H10 368 0.000181950 - 2.075235267
223 RY*(5)H10 369 0.000022952 - 2.616072120
224 RY*(1)C11 370 0.003240831 - 0.748861724
225 RY*(2)C11 371 0.001008116 - 1.102242109
226 RY*(3)C11 372 0.000743433 - 1.165596340
227 RY*(4)C11 373 0.000361979 - 1.643478525
228 RY*(5)C11 374 0.000188740 - 1.301165853
229 RY*(6)C11 375 0.000168521 - 1.333997011
230 RY*(7)C11 376 0.000135825 - 0.730586551
231 RY*(8)C11 377 0.000070250 - 1.162595919
232 RY*(9)C11 378 0.000044404 - 1.382264307
233 RY*(10)C11 379 0.000040772 - 1.578588012
234 RY*(11)C11 380 0.000018784 - 0.461776404
235 RY*(12)C11 381 0.000000120 - 3.234200312
236 RY*(13)C11 382 0.000002898 - 3.048900085
237 RY*(14)C11 383 0.000009259 - 2.834355706
238 RY*(15)C11 384 0.000003956 - 1.842265139
239 RY*(16)C11 385 0.000000384 - 3.036972441
240 RY*(17)C11 386 0.000007703 - 2.244825329
241 RY*(18)C11 387 0.000000392 - 2.865084655
242 RY*(19)C11 388 0.000004993 - 1.572883742
243 RY*(20)C11 389 0.000004574 - 3.343060029
244 RY*(21)C11 390 0.000000758 - 21.356610292
245 RY*(22)C11 391 0.000002675 - 3.162604534
246 RY*(1)H12 392 0.000742692 - 0.983596367
247 RY*(2)H12 393 0.000101872 - 2.205358606
248 RY*(3)H12 394 0.000105692 - 1.945894963
249 RY*(4)H12 395 0.000083179 - 2.223110493
250 RY*(5)H12 396 0.000025551 - 2.418949286
251 RY*(1)H13 397 0.001183868 - 0.666091425
252 RY*(2)H13 398 0.000135735 - 2.052527063
253 RY*(3)H13 399 0.000122106 - 2.082763491
254 RY*(4)H13 400 0.000058368 - 2.465720927
255 RY*(5)H13 401 0.000052385 - 2.524887810
256 RY*(1)H14 402 0.001230596 - 0.634677800
257 RY*(2)H14 403 0.000137669 - 2.081625605
258 RY*(3)H14 404 0.000106640 - 2.105716595
259 RY*(4)H14 405 0.000057451 - 2.487802754
260 RY*(5)H14 406 0.000053539 - 2.512856069
261 RY*(1)H15 407 0.000842248 - 1.464132831
262 RY*(2)H15 408 0.000190678 - 1.976427982
263 RY*(3)H15 409 0.000137633 - 2.014345572
264 RY*(4)H15 410 0.000037889 - 2.601794085
265 RY*(5)H15 411 0.000041196 - 2.637600117
266 RY*(1)C16 412 0.003339734 - 0.717010338
267 RY*(2)C16 413 0.000936570 - 1.007048478
268 RY*(3)C16 414 0.000490166 - 0.705321998
269 RY*(4)C16 415 0.000236018 - 2.988647060
270 RY*(5)C16 416 0.000182811 - 1.296705182
271 RY*(6)C16 417 0.000092423 - 1.007674361
272 RY*(7)C16 418 0.000082704 - 1.349375519
273 RY*(8)C16 419 0.000063787 - 1.211254074
274 RY*(9)C16 420 0.000026446 - 1.117770710
275 RY*(10)C16 421 0.000019966 - 1.221668509
276 RY*(11)C16 422 0.000000600 - 0.474652360
277 RY*(12)C16 423 0.000000006 - 3.115368981
278 RY*(13)C16 424 0.000008000 - 1.569028654
279 RY*(14)C16 425 0.000003781 - 3.171381083
280 RY*(15)C16 426 0.000000434 - 21.971194388
281 RY*(16)C16 427 0.000000027 - 2.757697966
282 RY*(17)C16 428 0.000002472 - 1.068327764
283 RY*(18)C16 429 0.000000014 - 3.458662550
284 RY*(19)C16 430 0.000002654 - 3.023487251
285 RY*(20)C16 431 0.000003139 - 3.190837621
286 RY*(21)C16 432 0.000006131 - 1.441454557
287 RY*(22)C16 433 0.000001121 - 3.244414513
288 RY*(1)H17 434 0.000731491 - 0.887240077
289 RY*(2)H17 435 0.000107857 - 2.118542712
290 RY*(3)H17 436 0.000097767 - 1.944020222
291 RY*(4)H17 437 0.000073139 - 2.356920633
292 RY*(5)H17 438 0.000025817 - 2.452062782
293 RY*(1)H18 439 0.000798255 - 0.715834164
294 RY*(2)H18 440 0.000143051 - 2.039639505
295 RY*(3)H18 441 0.000099851 - 2.013929650
296 RY*(4)H18 442 0.000061476 - 2.303758771
297 RY*(5)H18 443 0.000046435 - 2.718455838
298 RY*(1)H19 444 0.000807202 - 0.708479623
299 RY*(2)H19 445 0.000143653 - 2.042111675
300 RY*(3)H19 446 0.000099766 - 2.013934276
301 RY*(4)H19 447 0.000061356 - 2.278816839
302 RY*(5)H19 448 0.000046790 - 2.747133704
303 RY*(1)H20 449 0.000762416 - 1.472035730
304 RY*(2)H20 450 0.000191637 - 1.974814006
305 RY*(3)H20 451 0.000136400 - 2.024914896
306 RY*(4)H20 452 0.000038809 - 2.600873348
307 RY*(5)H20 453 0.000047354 - 2.613485298
308 RY*(1)H21 454 0.001234385 - 0.635999887
309 RY*(2)H21 455 0.000137790 - 2.081801395
310 RY*(3)H21 456 0.000106784 - 2.104438707
311 RY*(4)H21 457 0.000057423 - 2.491165639
312 RY*(5)H21 458 0.000053300 - 2.508752016
313 RY*(1)H22 459 0.001183478 - 0.666309027
314 RY*(2)H22 460 0.000135754 - 2.051969789
315 RY*(3)H22 461 0.000122353 - 2.082088199
316 RY*(4)H22 462 0.000058415 - 2.464156405
317 RY*(5)H22 463 0.000052194 - 2.526023394
318 RY*(1)H23 464 0.000758764 - 0.978488143
319 RY*(2)H23 465 0.000100321 - 2.214145602
320 RY*(3)H23 466 0.000105837 - 1.945747262
321 RY*(4)H23 467 0.000082321 - 2.220623479
322 RY*(5)H23 468 0.000025522 - 2.418369045
323 BD*(1)C1-C2 0.015935309 - 0.421167328
324 BD*(1)C1-H21 0.011716827 - 0.395383852
325 BD*(1)C1-H22 0.012254877 - 0.385970371
326 BD*(1)C1-H23 0.005017284 - 0.407171285
327 BD*(1)C2-C3 0.019775129 - 0.603359737
328 BD*(2)C2-C3 0.361527761 - 0.050920674
329 BD*(1)C2-C7 0.030188325 - 0.576671554
330 BD*(1)C3-C4 0.023873210 - 0.597302005
331 BD*(1)C3-H20 0.015258834 - 0.442982829
332 BD*(1)C4-C5 0.022987550 - 0.603852848
333 BD*(2)C4-C5 0.371975764 - 0.054438410
334 BD*(1)C4-C16 0.015912185 - 0.429958058
335 BD*(1)C5-C6 0.020084937 - 0.598376225
336 BD*(1)C5-H15 0.015371853 - 0.445492867
337 BD*(1)C6-C7 0.029985346 - 0.581282126
338 BD*(2)C6-C7 0.408450318 - 0.048764761
339 BD*(1)C6-C11 0.015932253 - 0.421624948
340 BD*(1)C7-N8 0.019963489 - 0.424194140
341 BD*(1)N8-H9 0.008177296 - 0.427647921
342 BD*(1)N8-H10 0.008209129 - 0.427542906
343 BD*(1)C11-H12 0.004999806 - 0.407524292
344 BD*(1)C11-H13 0.012305784 - 0.386302803
345 BD*(1)C11-H14 0.011792508 - 0.395621152
346 BD*(1)C16-H17 0.004025999 - 0.407623453
347 BD*(1)C16-H18 0.010050016 - 0.402949067
348 BD*(1)C16-H19 0.010131863 - 0.402649773

Quote

I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792