WebMO Job Summary

146447: C8H9ON acetanilide Cs, 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) Geom=Connectivity
Method B3LYP
Stoichiometry C8H9NO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -440.401941758 Hartree
Dipole Moment 3.5075 Debye
Server class (147432)
CPU time 254.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.7379774 0.12468550493
b 0.7794039 0.02599811567
c 0.6475090 0.02159857537

Partial Charges

Atom Symbol Charge
1 C -0.631512  
2 C 0.667229  
3 N -0.365807  
4 C 0.679539  
5 C -0.550027  
6 C -0.091529  
7 C -0.117352  
8 C -0.316853  
9 C 0.112447  
10 H 0.151898  
11 H 0.086962  
12 H 0.083141  
13 H 0.083345  
14 H 0.067784  
15 H 0.213769  
16 O -0.480583  
17 H 0.149498  
18 H 0.149498  
19 H 0.108554  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.09803
2 - 2 - -14.36437
3 - 2 - -10.28679
4 - 2 - -10.22818
5 - 2 - -10.18518
6 - 2 - -10.18294
7 - 2 - -10.18112
8 - 2 - -10.17733
9 - 2 - -10.17381
10 - 2 - -10.17158
11 - 2 - -1.05263
12 - 2 - -0.95472
13 - 2 - -0.85918
14 - 2 - -0.7737
15 - 2 - -0.75682
16 - 2 - -0.73199
17 - 2 - -0.64328
18 - 2 - -0.6242
19 - 2 - -0.5785
20 - 2 - -0.54864
21 - 2 - -0.50184
22 - 2 - -0.49314
23 - 2 - -0.46528
24 - 2 - -0.4528
25 - 2 - -0.44752
26 - 2 - -0.43024
27 - 2 - -0.41892
28 - 2 - -0.41413
29 - 2 - -0.40808
30 - 2 - -0.37149
31 - 2 - -0.36788
32 - 2 - -0.35536
33 - 2 - -0.31794
34 - 2 - -0.26643
35 - 2 - -0.26297
36 - 2 - -0.23327
37 - 0 - -0.02806
38 - 0 - -0.01991
39 - 0 - -0.014
40 - 0 - 0.00804
41 - 0 - 0.01961
42 - 0 - 0.02463
43 - 0 - 0.03172
44 - 0 - 0.04143
45 - 0 - 0.04473
46 - 0 - 0.04546
47 - 0 - 0.0602
48 - 0 - 0.06237
49 - 0 - 0.06361
50 - 0 - 0.07944
51 - 0 - 0.0862
52 - 0 - 0.09043
53 - 0 - 0.09299
54 - 0 - 0.09833
55 - 0 - 0.11739
56 - 0 - 0.11768
57 - 0 - 0.13274
58 - 0 - 0.13337
59 - 0 - 0.13626
60 - 0 - 0.14428
61 - 0 - 0.14908
62 - 0 - 0.15419
63 - 0 - 0.1544
64 - 0 - 0.16208
65 - 0 - 0.16233
66 - 0 - 0.17285
67 - 0 - 0.18419
68 - 0 - 0.19456
69 - 0 - 0.19856
70 - 0 - 0.20006
71 - 0 - 0.20186
72 - 0 - 0.20377
73 - 0 - 0.2097
74 - 0 - 0.22256
75 - 0 - 0.22782
76 - 0 - 0.22871
77 - 0 - 0.23162
78 - 0 - 0.24093
79 - 0 - 0.25132
80 - 0 - 0.25817
81 - 0 - 0.26372
82 - 0 - 0.2687
83 - 0 - 0.26965
84 - 0 - 0.27817
85 - 0 - 0.2862
86 - 0 - 0.29975
87 - 0 - 0.30079
88 - 0 - 0.31481
89 - 0 - 0.31855
90 - 0 - 0.32548
91 - 0 - 0.33885
92 - 0 - 0.34729
93 - 0 - 0.35757
94 - 0 - 0.37061
95 - 0 - 0.40656
96 - 0 - 0.40917
97 - 0 - 0.43499
98 - 0 - 0.46116
99 - 0 - 0.47436
100 - 0 - 0.47525
101 - 0 - 0.48227
102 - 0 - 0.49188
103 - 0 - 0.51285
104 - 0 - 0.5168
105 - 0 - 0.52477
106 - 0 - 0.52756
107 - 0 - 0.53303
108 - 0 - 0.53503
109 - 0 - 0.54007
110 - 0 - 0.55061
111 - 0 - 0.55638
112 - 0 - 0.57464
113 - 0 - 0.58822
114 - 0 - 0.60391
115 - 0 - 0.60772
116 - 0 - 0.61451
117 - 0 - 0.61649
118 - 0 - 0.63954
119 - 0 - 0.64089
120 - 0 - 0.64894
121 - 0 - 0.65999
122 - 0 - 0.66581
123 - 0 - 0.67383
124 - 0 - 0.6829
125 - 0 - 0.69454
126 - 0 - 0.70077
127 - 0 - 0.71281
128 - 0 - 0.72371
129 - 0 - 0.74049
130 - 0 - 0.75889
131 - 0 - 0.76568
132 - 0 - 0.76677
133 - 0 - 0.78107
134 - 0 - 0.78577
135 - 0 - 0.79671
136 - 0 - 0.79911
137 - 0 - 0.80639
138 - 0 - 0.82259
139 - 0 - 0.8237
140 - 0 - 0.8342
141 - 0 - 0.84834
142 - 0 - 0.85406
143 - 0 - 0.85797
144 - 0 - 0.8674
145 - 0 - 0.89708
146 - 0 - 0.90629
147 - 0 - 0.92981
148 - 0 - 0.9634
149 - 0 - 0.97849
150 - 0 - 1.00562
151 - 0 - 1.03385
152 - 0 - 1.06444
153 - 0 - 1.08599
154 - 0 - 1.08882
155 - 0 - 1.12685
156 - 0 - 1.12725
157 - 0 - 1.1349
158 - 0 - 1.13689
159 - 0 - 1.15197
160 - 0 - 1.16836
161 - 0 - 1.19169
162 - 0 - 1.2122
163 - 0 - 1.21555
164 - 0 - 1.23387
165 - 0 - 1.23615
166 - 0 - 1.2772
167 - 0 - 1.29062
168 - 0 - 1.29343
169 - 0 - 1.30197
170 - 0 - 1.32656
171 - 0 - 1.33628
172 - 0 - 1.34971
173 - 0 - 1.35242
174 - 0 - 1.36026
175 - 0 - 1.3886
176 - 0 - 1.41856
177 - 0 - 1.43957
178 - 0 - 1.44878
179 - 0 - 1.48478
180 - 0 - 1.51122
181 - 0 - 1.52209
182 - 0 - 1.53708
183 - 0 - 1.55771
184 - 0 - 1.56081
185 - 0 - 1.58429
186 - 0 - 1.60933
187 - 0 - 1.61696
188 - 0 - 1.63255
189 - 0 - 1.6877
190 - 0 - 1.70362
191 - 0 - 1.755
192 - 0 - 1.75798
193 - 0 - 1.75889
194 - 0 - 1.78182
195 - 0 - 1.79671
196 - 0 - 1.81873
197 - 0 - 1.90472
198 - 0 - 1.90658
199 - 0 - 1.91014
200 - 0 - 1.92826
201 - 0 - 1.96303
202 - 0 - 1.99297
203 - 0 - 2.00535
204 - 0 - 2.10754
205 - 0 - 2.12109
206 - 0 - 2.14503
207 - 0 - 2.18744
208 - 0 - 2.23232
209 - 0 - 2.25556
210 - 0 - 2.27747
211 - 0 - 2.28896
212 - 0 - 2.32693
213 - 0 - 2.34066
214 - 0 - 2.34407
215 - 0 - 2.35974
216 - 0 - 2.42011
217 - 0 - 2.50028
218 - 0 - 2.53357
219 - 0 - 2.61837
220 - 0 - 2.62866
221 - 0 - 2.63219
222 - 0 - 2.64879
223 - 0 - 2.67075
224 - 0 - 2.67313
225 - 0 - 2.70852
226 - 0 - 2.74557
227 - 0 - 2.74993
228 - 0 - 2.77599
229 - 0 - 2.78966
230 - 0 - 2.8051
231 - 0 - 2.80975
232 - 0 - 2.83819
233 - 0 - 2.84191
234 - 0 - 2.84852
235 - 0 - 2.86031
236 - 0 - 2.88218
237 - 0 - 2.9053
238 - 0 - 2.96822
239 - 0 - 3.00158
240 - 0 - 3.05973
241 - 0 - 3.09299
242 - 0 - 3.10406
243 - 0 - 3.12683
244 - 0 - 3.13255
245 - 0 - 3.16812
246 - 0 - 3.1755
247 - 0 - 3.20329
248 - 0 - 3.21214
249 - 0 - 3.26891
250 - 0 - 3.27378
251 - 0 - 3.28105
252 - 0 - 3.28721
253 - 0 - 3.29885
254 - 0 - 3.32206
255 - 0 - 3.32832
256 - 0 - 3.35834
257 - 0 - 3.35867
258 - 0 - 3.39272
259 - 0 - 3.42848
260 - 0 - 3.43402
261 - 0 - 3.44645
262 - 0 - 3.45841
263 - 0 - 3.46982
264 - 0 - 3.47894
265 - 0 - 3.50294
266 - 0 - 3.54747
267 - 0 - 3.55802
268 - 0 - 3.57317
269 - 0 - 3.58636
270 - 0 - 3.59783
271 - 0 - 3.61036
272 - 0 - 3.61955
273 - 0 - 3.66045
274 - 0 - 3.66183
275 - 0 - 3.70809
276 - 0 - 3.74698
277 - 0 - 3.75909
278 - 0 - 3.76369
279 - 0 - 3.76859
280 - 0 - 3.83615
281 - 0 - 3.84433
282 - 0 - 3.8847
283 - 0 - 3.89105
284 - 0 - 3.92504
285 - 0 - 3.93795
286 - 0 - 3.94944
287 - 0 - 3.95746
288 - 0 - 3.98076
289 - 0 - 4.08967
290 - 0 - 4.14738
291 - 0 - 4.19843
292 - 0 - 4.2642
293 - 0 - 4.3525
294 - 0 - 4.39446
295 - 0 - 4.5418
296 - 0 - 4.618
297 - 0 - 4.77955
298 - 0 - 4.82182
299 - 0 - 4.97124
300 - 0 - 5.04453
301 - 0 - 5.06627
302 - 0 - 5.08442
303 - 0 - 5.12386
304 - 0 - 5.29959
305 - 0 - 5.33197
306 - 0 - 5.43144
307 - 0 - 5.56039
308 - 0 - 5.73217
309 - 0 - 6.13696
310 - 0 - 6.83322
311 - 0 - 6.92033
312 - 0 - 7.06793
313 - 0 - 7.24671
314 - 0 - 7.30473
315 - 0 - 23.67648
316 - 0 - 23.96084
317 - 0 - 24.00131
318 - 0 - 24.01237
319 - 0 - 24.08586
320 - 0 - 24.10491
321 - 0 - 24.12703
322 - 0 - 24.18036
323 - 0 - 35.69671
324 - 0 - 50.055
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.65437  
2 C 0.68703  
3 N -0.60718  
4 C 0.15259  
5 C -0.23279  
6 C -0.19049  
7 C -0.22212  
8 C -0.18168  
9 C -0.22886  
10 H 0.24919  
11 H 0.20650  
12 H 0.20605  
13 H 0.20615  
14 H 0.19770  
15 H 0.38827  
16 O -0.62950  
17 H 0.23054  
18 H 0.23054  
19 H 0.19243  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999294078 - -10.046322796
2 C1 Val(2S) 1.115844287 - -0.280016857
3 C1 Ryd(4S) 0.000404149 - 1.074922479
4 C1 Ryd(3S) 0.000186097 - 0.634657165
5 C1 Ryd(5S) 0.000002225 - 23.340457826
6 C1 Val(2p) 1.089798059 - -0.116305620
7 C1 Ryd(4p) 0.001359627 - 0.629863176
8 C1 Ryd(3p) 0.000188556 - 0.581225971
9 C1 Ryd(5p) 0.000046848 - 2.592862083
10 C1 Val(2p) 1.208836576 - -0.117397098
11 C1 Ryd(3p) 0.002122381 - 0.633234767
12 C1 Ryd(4p) 0.000080477 - 0.633922733
13 C1 Ryd(5p) 0.000045944 - 2.730662646
14 C1 Val(2p) 1.229044284 - -0.122958954
15 C1 Ryd(3p) 0.000980714 - 0.547660114
16 C1 Ryd(4p) 0.000090079 - 0.551843581
17 C1 Ryd(5p) 0.000021663 - 2.715544653
18 C1 Ryd(3d) 0.001469720 - 1.759737728
19 C1 Ryd(4d) 0.000096710 - 3.141144288
20 C1 Ryd(3d) 0.000229908 - 1.330488542
21 C1 Ryd(4d) 0.000041260 - 2.761079536
22 C1 Ryd(3d) 0.001582590 - 1.641654872
23 C1 Ryd(4d) 0.000113773 - 3.070995892
24 C1 Ryd(3d) 0.000998930 - 1.688580780
25 C1 Ryd(4d) 0.000080497 - 3.034282856
26 C1 Ryd(3d) 0.001370421 - 1.671403296
27 C1 Ryd(4d) 0.000040195 - 3.108732442
28 C2 Cor(1S) 1.999435637 - -10.163986002
29 C2 Val(2S) 0.778393858 - -0.132712239
30 C2 Ryd(3S) 0.003916208 - 0.776330017
31 C2 Ryd(4S) 0.000141274 - 1.510961216
32 C2 Ryd(5S) 0.000040777 - 21.734194444
33 C2 Val(2p) 0.916058970 - -0.054459703
34 C2 Ryd(4p) 0.011856743 - 1.347928103
35 C2 Ryd(3p) 0.000247284 - 0.553021099
36 C2 Ryd(5p) 0.000188208 - 2.493574628
37 C2 Val(2p) 0.798634861 - -0.005301176
38 C2 Ryd(4p) 0.009556878 - 1.145450473
39 C2 Ryd(3p) 0.000323925 - 0.433371428
40 C2 Ryd(5p) 0.000193388 - 2.599188189
41 C2 Val(2p) 0.785352456 - -0.123452084
42 C2 Ryd(4p) 0.001425371 - 0.754364767
43 C2 Ryd(3p) 0.000506742 - 0.328009729
44 C2 Ryd(5p) 0.000285765 - 2.511256909
45 C2 Ryd(4d) 0.001082951 - 3.462322002
46 C2 Ryd(3d) 0.000042610 - 3.243777847
47 C2 Ryd(4d) 0.000852529 - 2.691889582
48 C2 Ryd(3d) 0.000021182 - 2.417107596
49 C2 Ryd(4d) 0.001584936 - 2.775511543
50 C2 Ryd(3d) 0.000106809 - 2.516658649
51 C2 Ryd(4d) 0.002319490 - 3.419777440
52 C2 Ryd(3d) 0.000055680 - 3.148141729
53 C2 Ryd(4d) 0.000260053 - 2.858782368
54 C2 Ryd(3d) 0.000087779 - 2.771842142
55 N3 Cor(1S) 1.999256306 - -14.191424617
56 N3 Val(2S) 1.247531843 - -0.546289740
57 N3 Ryd(3S) 0.000828038 - 1.602658873
58 N3 Ryd(4S) 0.000041362 - 1.654067218
59 N3 Ryd(5S) 0.000001344 - 34.580463683
60 N3 Val(2p) 1.344071170 - -0.254439842
61 N3 Ryd(4p) 0.004071189 - 0.886340106
62 N3 Ryd(3p) 0.000617006 - 0.837999837
63 N3 Ryd(5p) 0.000054241 - 4.462482892
64 N3 Val(2p) 1.328530412 - -0.263436933
65 N3 Ryd(4p) 0.003030981 - 1.121889580
66 N3 Ryd(3p) 0.000611761 - 0.839732319
67 N3 Ryd(5p) 0.000053373 - 4.513131938
68 N3 Val(2p) 1.667892052 - -0.273909621
69 N3 Ryd(3p) 0.002773256 - 0.431171812
70 N3 Ryd(4p) 0.000866763 - 0.545956439
71 N3 Ryd(5p) 0.000001887 - 3.856350184
72 N3 Ryd(3d) 0.001608594 - 1.864806395
73 N3 Ryd(4d) 0.000257339 - 5.145007161
74 N3 Ryd(3d) 0.000523142 - 1.306743294
75 N3 Ryd(4d) 0.000064009 - 4.728272152
76 N3 Ryd(3d) 0.000540891 - 1.299641266
77 N3 Ryd(4d) 0.000060159 - 4.736912931
78 N3 Ryd(3d) 0.001697909 - 1.989244095
79 N3 Ryd(4d) 0.000123711 - 5.165390691
80 N3 Ryd(3d) 0.002044567 - 1.596909414
81 N3 Ryd(4d) 0.000025775 - 4.926108690
82 C4 Cor(1S) 1.998963155 - -10.086494510
83 C4 Val(2S) 0.837071139 - -0.134647547
84 C4 Ryd(3S) 0.000882900 - 1.159950919
85 C4 Ryd(4S) 0.000064101 - 1.642148502
86 C4 Ryd(5S) 0.000016368 - 20.211596462
87 C4 Val(2p) 0.953572299 - -0.049485743
88 C4 Ryd(4p) 0.005513541 - 1.165553077
89 C4 Ryd(3p) 0.000119945 - 0.596854172
90 C4 Ryd(5p) 0.000143289 - 3.323988734
91 C4 Val(2p) 1.029639959 - -0.064202901
92 C4 Ryd(4p) 0.007032956 - 1.234180012
93 C4 Ryd(3p) 0.000130465 - 0.760300796
94 C4 Ryd(5p) 0.000151572 - 3.354088117
95 C4 Val(2p) 1.006874810 - -0.121619797
96 C4 Ryd(4p) 0.001237939 - 0.579572235
97 C4 Ryd(3p) 0.000496609 - 0.420604514
98 C4 Ryd(5p) 0.000009473 - 2.735379712
99 C4 Ryd(3d) 0.000862848 - 2.753559586
100 C4 Ryd(4d) 0.000862493 - 3.183832204
101 C4 Ryd(4d) 0.000728256 - 2.424068207
102 C4 Ryd(3d) 0.000098035 - 2.145468798
103 C4 Ryd(4d) 0.000531054 - 2.411792991
104 C4 Ryd(3d) 0.000067110 - 2.112075027
105 C4 Ryd(3d) 0.000548847 - 2.849669109
106 C4 Ryd(4d) 0.000766511 - 3.379625590
107 C4 Ryd(4d) 0.000611279 - 2.729016500
108 C4 Ryd(3d) 0.000409383 - 2.677449804
109 C5 Cor(1S) 1.999061766 - -10.035068178
110 C5 Val(2S) 0.937542667 - -0.169174277
111 C5 Ryd(4S) 0.001319111 - 1.182888684
112 C5 Ryd(3S) 0.000071996 - 0.726409443
113 C5 Ryd(5S) 0.000018665 - 21.778071826
114 C5 Val(2p) 1.159836399 - -0.071193245
115 C5 Ryd(4p) 0.005533530 - 1.159918838
116 C5 Ryd(3p) 0.000251031 - 0.435936260
117 C5 Ryd(5p) 0.000083874 - 3.454775621
118 C5 Val(2p) 1.068468194 - -0.060029019
119 C5 Ryd(4p) 0.003928310 - 0.975935208
120 C5 Ryd(3p) 0.000433204 - 0.531787536
121 C5 Ryd(5p) 0.000174855 - 3.299755618
122 C5 Val(2p) 1.049339734 - -0.121192066
123 C5 Ryd(4p) 0.001147954 - 0.532540643
124 C5 Ryd(3p) 0.000500967 - 0.340047134
125 C5 Ryd(5p) 0.000020738 - 2.750082626
126 C5 Ryd(3d) 0.000596407 - 2.167523259
127 C5 Ryd(4d) 0.000553091 - 3.637564004
128 C5 Ryd(3d) 0.000304877 - 1.285275172
129 C5 Ryd(4d) 0.000105274 - 3.021274035
130 C5 Ryd(3d) 0.000317447 - 1.368884129
131 C5 Ryd(4d) 0.000090748 - 3.100121917
132 C5 Ryd(3d) 0.000930465 - 2.104272144
133 C5 Ryd(4d) 0.000571683 - 3.637005398
134 C5 Ryd(3d) 0.001543507 - 1.831317152
135 C5 Ryd(4d) 0.000043920 - 3.377334823
136 C6 Cor(1S) 1.999155676 - -10.033458596
137 C6 Val(2S) 0.946288516 - -0.167343103
138 C6 Ryd(3S) 0.001154501 - 1.410819259
139 C6 Ryd(4S) 0.000084458 - 1.759179729
140 C6 Ryd(5S) 0.000005428 - 20.319935540
141 C6 Val(2p) 1.063581725 - -0.052859330
142 C6 Ryd(4p) 0.004649255 - 0.803271225
143 C6 Ryd(3p) 0.000372193 - 0.536814121
144 C6 Ryd(5p) 0.000169568 - 3.391059281
145 C6 Val(2p) 1.168345726 - -0.058453643
146 C6 Ryd(4p) 0.006808578 - 1.127856503
147 C6 Ryd(3p) 0.000254685 - 0.363294531
148 C6 Ryd(5p) 0.000067818 - 3.427202701
149 C6 Val(2p) 0.993224051 - -0.112489411
150 C6 Ryd(4p) 0.000999407 - 0.510433023
151 C6 Ryd(3p) 0.000359235 - 0.311925474
152 C6 Ryd(5p) 0.000010720 - 2.756681341
153 C6 Ryd(3d) 0.000796363 - 2.122974208
154 C6 Ryd(4d) 0.000398907 - 3.502045577
155 C6 Ryd(3d) 0.000249977 - 1.493571108
156 C6 Ryd(4d) 0.000142424 - 2.996317810
157 C6 Ryd(3d) 0.000352273 - 1.388568647
158 C6 Ryd(4d) 0.000070483 - 2.891652889
159 C6 Ryd(3d) 0.000704454 - 2.252823507
160 C6 Ryd(4d) 0.000794073 - 3.551324898
161 C6 Ryd(3d) 0.001360057 - 1.872944205
162 C6 Ryd(4d) 0.000087794 - 3.233508391
163 C7 Cor(1S) 1.999140628 - -10.026951358
164 C7 Val(2S) 0.948389321 - -0.163521439
165 C7 Ryd(3S) 0.001230297 - 1.060055928
166 C7 Ryd(4S) 0.000091041 - 1.813865961
167 C7 Ryd(5S) 0.000007252 - 20.725148367
168 C7 Val(2p) 1.132806124 - -0.053108938
169 C7 Ryd(4p) 0.006070790 - 0.995231217
170 C7 Ryd(3p) 0.000357613 - 0.477593482
171 C7 Ryd(5p) 0.000105942 - 3.399497260
172 C7 Val(2p) 1.101893514 - -0.052241827
173 C7 Ryd(4p) 0.005421081 - 0.880854085
174 C7 Ryd(3p) 0.000409904 - 0.517379040
175 C7 Ryd(5p) 0.000156776 - 3.383878278
176 C7 Val(2p) 1.019156741 - -0.109189725
177 C7 Ryd(4p) 0.001600264 - 0.501872577
178 C7 Ryd(3p) 0.000357441 - 0.317550253
179 C7 Ryd(5p) 0.000022723 - 2.759837292
180 C7 Ryd(3d) 0.000703422 - 2.239159461
181 C7 Ryd(4d) 0.000789865 - 3.538733831
182 C7 Ryd(3d) 0.000274403 - 1.426537815
183 C7 Ryd(4d) 0.000084919 - 2.926063957
184 C7 Ryd(3d) 0.000225257 - 1.460961251
185 C7 Ryd(4d) 0.000106300 - 2.959325395
186 C7 Ryd(3d) 0.000793688 - 2.103521729
187 C7 Ryd(4d) 0.000447185 - 3.487237804
188 C7 Ryd(3d) 0.001385691 - 1.866999262
189 C7 Ryd(4d) 0.000091834 - 3.222989379
190 C8 Cor(1S) 1.999162474 - -10.030406330
191 C8 Val(2S) 0.949013969 - -0.164941722
192 C8 Ryd(3S) 0.001098042 - 1.408071278
193 C8 Ryd(4S) 0.000106580 - 2.327166135
194 C8 Ryd(5S) 0.000007428 - 19.739135554
195 C8 Val(2p) 1.148698026 - -0.050869143
196 C8 Ryd(4p) 0.006206266 - 1.084394384
197 C8 Ryd(3p) 0.000302565 - 0.371841598
198 C8 Ryd(5p) 0.000084924 - 3.455274529
199 C8 Val(2p) 1.081524946 - -0.047821250
200 C8 Ryd(4p) 0.004879149 - 0.871973362
201 C8 Ryd(3p) 0.000362732 - 0.489605935
202 C8 Ryd(5p) 0.000160631 - 3.445803517
203 C8 Val(2p) 0.983875651 - -0.108213099
204 C8 Ryd(4p) 0.000921732 - 0.518676264
205 C8 Ryd(3p) 0.000342985 - 0.323264685
206 C8 Ryd(5p) 0.000018354 - 2.759260333
207 C8 Ryd(3d) 0.000762018 - 2.253935319
208 C8 Ryd(4d) 0.000682218 - 3.555620615
209 C8 Ryd(3d) 0.000361270 - 1.415878626
210 C8 Ryd(4d) 0.000054873 - 2.909087541
211 C8 Ryd(3d) 0.000216083 - 1.486137845
212 C8 Ryd(4d) 0.000134048 - 2.982434856
213 C8 Ryd(3d) 0.000757032 - 2.191324221
214 C8 Ryd(4d) 0.000540973 - 3.527178765
215 C8 Ryd(3d) 0.001324346 - 1.907865581
216 C8 Ryd(4d) 0.000084476 - 3.252600148
217 C9 Cor(1S) 1.999044453 - -10.022842168
218 C9 Val(2S) 0.947351983 - -0.158260585
219 C9 Ryd(4S) 0.001415329 - 1.223216304
220 C9 Ryd(3S) 0.000050960 - 1.006980025
221 C9 Ryd(5S) 0.000015737 - 21.399955975
222 C9 Val(2p) 1.052201294 - -0.046053576
223 C9 Ryd(4p) 0.004106781 - 1.073121656
224 C9 Ryd(3p) 0.000413071 - 0.695189105
225 C9 Ryd(5p) 0.000182553 - 3.297697784
226 C9 Val(2p) 1.204226530 - -0.057595708
227 C9 Ryd(4p) 0.005372167 - 1.200049852
228 C9 Ryd(3p) 0.000308677 - 0.541873013
229 C9 Ryd(5p) 0.000087757 - 3.445393413
230 C9 Val(2p) 1.006830830 - -0.106517491
231 C9 Ryd(4p) 0.001399891 - 0.535435643
232 C9 Ryd(3p) 0.000687677 - 0.368172360
233 C9 Ryd(5p) 0.000019365 - 2.779729592
234 C9 Ryd(3d) 0.000912833 - 2.199146235
235 C9 Ryd(4d) 0.000257385 - 3.573838037
236 C9 Ryd(3d) 0.000214272 - 1.466695936
237 C9 Ryd(4d) 0.000109976 - 3.054983782
238 C9 Ryd(3d) 0.000470981 - 1.361017999
239 C9 Ryd(4d) 0.000036648 - 2.951723498
240 C9 Ryd(3d) 0.000886307 - 2.197955191
241 C9 Ryd(4d) 0.000759140 - 3.650054706
242 C9 Ryd(3d) 0.001437106 - 1.905800436
243 C9 Ryd(4d) 0.000056078 - 3.324040726
244 H10 Val(1S) 0.749172688 - 0.084445603
245 H10 Ryd(3S) 0.000880997 - 1.558140925
246 H10 Ryd(2S) 0.000135552 - 1.512786829
247 H10 Ryd(2p) 0.000042075 - 2.656605189
248 H10 Ryd(2p) 0.000400682 - 2.969850005
249 H10 Ryd(2p) 0.000179921 - 1.982925667
250 H11 Val(1S) 0.792196945 - 0.050685927
251 H11 Ryd(2S) 0.000510973 - 1.074315701
252 H11 Ryd(3S) 0.000150619 - 2.029602339
253 H11 Ryd(2p) 0.000331769 - 2.845917670
254 H11 Ryd(2p) 0.000116692 - 2.633915988
255 H11 Ryd(2p) 0.000197320 - 1.916746787
256 H12 Val(1S) 0.792645026 - 0.048683658
257 H12 Ryd(2S) 0.000486191 - 1.034468847
258 H12 Ryd(3S) 0.000149518 - 2.016766624
259 H12 Ryd(2p) 0.000286972 - 2.785012522
260 H12 Ryd(2p) 0.000169521 - 2.667161153
261 H12 Ryd(2p) 0.000212421 - 1.921986768
262 H13 Val(1S) 0.792520729 - 0.043762601
263 H13 Ryd(2S) 0.000521954 - 1.043011596
264 H13 Ryd(3S) 0.000149338 - 2.017383390
265 H13 Ryd(2p) 0.000053646 - 2.563067845
266 H13 Ryd(2p) 0.000400407 - 2.887465161
267 H13 Ryd(2p) 0.000201515 - 1.914456285
268 H14 Val(1S) 0.800811504 - 0.024601728
269 H14 Ryd(2S) 0.000677035 - 1.366453891
270 H14 Ryd(3S) 0.000127364 - 1.669807580
271 H14 Ryd(2p) 0.000350867 - 2.850022772
272 H14 Ryd(2p) 0.000117373 - 2.649485531
273 H14 Ryd(2p) 0.000216001 - 1.935655885
274 H15 Val(1S) 0.609287144 - 0.054773646
275 H15 Ryd(2S) 0.001113030 - 0.932894943
276 H15 Ryd(3S) 0.000198443 - 2.046083894
277 H15 Ryd(2p) 0.000267874 - 2.774159587
278 H15 Ryd(2p) 0.000204293 - 2.702538043
279 H15 Ryd(2p) 0.000664207 - 1.909355769
280 O16 Cor(1S) 1.999742466 - -18.832334414
281 O16 Val(2S) 1.696478575 - -0.878108204
282 O16 Ryd(4S) 0.000502149 - 1.747626504
283 O16 Ryd(3S) 0.000109693 - 1.413814303
284 O16 Ryd(5S) 0.000000309 - 49.434988720
285 O16 Val(2p) 1.697457007 - -0.274688676
286 O16 Ryd(3p) 0.002035841 - 0.778340035
287 O16 Ryd(4p) 0.000191766 - 1.151753759
288 O16 Ryd(5p) 0.000039968 - 5.421793015
289 O16 Val(2p) 1.729351506 - -0.271095525
290 O16 Ryd(3p) 0.001537938 - 0.759743251
291 O16 Ryd(4p) 0.000096425 - 1.056068116
292 O16 Ryd(5p) 0.000040968 - 5.366641377
293 O16 Val(2p) 1.479917834 - -0.243718873
294 O16 Ryd(3p) 0.001766711 - 0.556758510
295 O16 Ryd(4p) 0.000214305 - 0.920782721
296 O16 Ryd(5p) 0.000005886 - 5.001912069
297 O16 Ryd(3d) 0.006314941 - 2.071300403
298 O16 Ryd(4d) 0.000025422 - 7.027366517
299 O16 Ryd(3d) 0.003131753 - 1.574669700
300 O16 Ryd(4d) 0.000036150 - 6.832012548
301 O16 Ryd(3d) 0.002454220 - 1.563038748
302 O16 Ryd(4d) 0.000012477 - 6.816401574
303 O16 Ryd(3d) 0.005761789 - 1.835206052
304 O16 Ryd(4d) 0.000084725 - 7.011833887
305 O16 Ryd(3d) 0.002181667 - 1.746275805
306 O16 Ryd(4d) 0.000007060 - 6.890713431
307 H17 Val(1S) 0.768122920 - 0.022603380
308 H17 Ryd(2S) 0.000739588 - 0.703674674
309 H17 Ryd(3S) 0.000110842 - 2.030128084
310 H17 Ryd(2p) 0.000138395 - 1.992816703
311 H17 Ryd(2p) 0.000156118 - 2.228000523
312 H17 Ryd(2p) 0.000191548 - 2.480350722
313 H18 Val(1S) 0.768122920 - 0.022603380
314 H18 Ryd(2S) 0.000739588 - 0.703674674
315 H18 Ryd(3S) 0.000110842 - 2.030128084
316 H18 Ryd(2p) 0.000138395 - 1.992816703
317 H18 Ryd(2p) 0.000156118 - 2.228000523
318 H18 Ryd(2p) 0.000191548 - 2.480350722
319 H19 Val(1S) 0.806174767 - 0.002470328
320 H19 Ryd(2S) 0.000817910 - 0.638148685
321 H19 Ryd(3S) 0.000109067 - 2.102741728
322 H19 Ryd(2p) 0.000209664 - 2.433976155
323 H19 Ryd(2p) 0.000147306 - 2.405702959
324 H19 Ryd(2p) 0.000108134 - 1.880950250

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(27.59%)p2.62(72.25%)d0.01(0.15%) 1.033077986 - -0.142235941
2 BD(1)C2(C1) 2s(35.73%)p1.80(64.23%)d0.00(0.04%) 1.006132631 - -0.141882249
3 BD(1)C1(H17) 1s(23.86%)p3.19(76.05%)d0.00(0.09%) 1.213892135 - -0.160315406
4 BD(1)H17(C1) 17s(99.98%)p0.00(0.02%) 0.768304432 - 0.023973751
5 BD(1)C1(H18) 1s(23.86%)p3.19(76.05%)d0.00(0.09%) 1.213892135 - -0.160315406
6 BD(1)H18(C1) 18s(99.98%)p0.00(0.02%) 0.768304432 - 0.023973751
7 BD(1)C1(H19) 1s(24.68%)p3.05(75.23%)d0.00(0.10%) 1.188781535 - -0.159328776
8 BD(1)H19(C1) 19s(99.97%)p0.00(0.03%) 0.806384102 - 0.004180465
9 BD(1)C2(N3) 2s(31.13%)p2.21(68.76%)d0.00(0.10%) 0.778998155 - -0.037556974
10 BD(1)N3(C2) 3s(36.86%)p1.71(63.01%)d0.00(0.13%) 1.290999754 - -0.360248222
11 BD(1)C2(O16) 2s(33.14%)p2.01(66.76%)d0.00(0.10%) 0.713219037 - 0.016574122
12 BD(1)O16(C2) 16s(41.13%)p1.42(58.36%)d0.01(0.51%) 1.294697877 - -0.477503383
13 BD(2)C2(O16) 2s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.785685596 - -0.122719436
14 BD(2)O16(C2) 16s(0.00%)p1.00(99.64%)d0.00(0.36%) 1.485418246 - -0.245891199
15 BD(1)N3(C4) 3s(37.22%)p1.68(62.69%)d0.00(0.09%) 1.244541779 - -0.345881150
16 BD(1)C4(N3) 4s(26.79%)p2.73(73.13%)d0.00(0.08%) 0.774837157 - -0.059124843
17 BD(1)N3(H15) 3s(25.76%)p2.88(74.13%)d0.00(0.11%) 1.389560396 - -0.349981613
18 BD(1)H15(N3) 15s(99.95%)p0.00(0.05%) 0.609554208 - 0.060693464
19 BD(1)C4(C5) 4s(35.73%)p1.80(64.20%)d0.00(0.06%) 1.019678032 - -0.085860511
20 BD(1)C5(C4) 5s(34.96%)p1.86(64.90%)d0.00(0.14%) 0.974120349 - -0.068078165
21 BD(1)C4(C9) 4s(37.30%)p1.68(62.66%)d0.00(0.05%) 1.029045813 - -0.089245969
22 BD(1)C9(C4) 9s(33.91%)p1.94(65.95%)d0.00(0.14%) 0.965697266 - -0.052783951
23 BD(2)C4(C9) 4s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.007083673 - -0.122317227
24 BD(2)C9(C4) 9s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.007912572 - -0.106978970
25 BD(1)C5(C6) 5s(36.84%)p1.71(63.05%)d0.00(0.10%) 1.007085231 - -0.071711882
26 BD(1)C6(C5) 6s(35.57%)p1.81(64.31%)d0.00(0.12%) 0.983797737 - -0.060991592
27 BD(2)C5(C6) 5s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.050306124 - -0.121845419
28 BD(2)C6(C5) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.994027217 - -0.113169369
29 BD(1)C5(H14) 5s(28.04%)p2.56(71.92%)d0.00(0.05%) 1.190904999 - -0.142396039
30 BD(1)H14(C5) 14s(99.96%)p0.00(0.04%) 0.801179460 - 0.027030250
31 BD(1)C6(C7) 6s(36.00%)p1.77(63.89%)d0.00(0.11%) 1.002219632 - -0.065791587
32 BD(1)C7(C6) 7s(35.43%)p1.82(64.45%)d0.00(0.12%) 0.992262888 - -0.060145395
33 BD(1)C6(H13) 6s(28.31%)p2.53(71.65%)d0.00(0.04%) 1.199583974 - -0.133476771
34 BD(1)H13(C6) 13s(99.96%)p0.00(0.04%) 0.792873446 - 0.045793198
35 BD(1)C7(C8) 7s(35.70%)p1.80(64.18%)d0.00(0.12%) 0.997890075 - -0.060042845
36 BD(1)C8(C7) 8s(36.04%)p1.77(63.85%)d0.00(0.11%) 0.997826256 - -0.061111920
37 BD(2)C7(C8) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.020223564 - -0.110355348
38 BD(2)C8(C7) 8s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.984682221 - -0.108677067
39 BD(1)C7(H12) 7s(28.74%)p2.48(71.22%)d0.00(0.04%) 1.200586764 - -0.129850118
40 BD(1)H12(C7) 12s(99.96%)p0.00(0.04%) 0.793004280 - 0.050701872
41 BD(1)C8(C9) 8s(35.69%)p1.80(64.19%)d0.00(0.12%) 0.988677161 - -0.057069748
42 BD(1)C9(C8) 9s(36.03%)p1.77(63.87%)d0.00(0.10%) 1.002786585 - -0.058999290
43 BD(1)C8(H11) 8s(28.14%)p2.55(71.81%)d0.00(0.04%) 1.199890052 - -0.127325320
44 BD(1)H11(C8) 11s(99.96%)p0.00(0.04%) 0.792546198 - 0.052699428
45 BD(1)C9(H10) 9s(29.94%)p2.34(70.01%)d0.00(0.05%) 1.241740928 - -0.130677534
46 BD(1)H10(C9) 10s(99.96%)p0.00(0.04%) 0.749495213 - 0.087377012
47 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999290098 - -10.046294968
48 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999434895 - -10.164014895
49 CR(1)N3 s(100.00%)p0.00(0.00%) 1.999254732 - -14.192052858
50 CR(1)C4 s(100.00%) 1.998964893 - -10.086629358
51 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999064174 - -10.035335394
52 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999158532 - -10.033691024
53 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999143507 - -10.027211510
54 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999164954 - -10.030641787
55 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999045898 - -10.023125134
56 CR(1)O16 s(100.00%)p0.00(0.00%) 1.999740864 - -18.833636786
57 LP(1)N3 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.668788482 - -0.274338316
58 LP(1)O16 s(58.82%)p0.70(41.09%)d0.00(0.09%) 1.977902778 - -0.687265867
59 LP(2)O16 s(0.01%)p1.00(99.69%)d0.00(0.30%) 1.866085025 - -0.256892035
60 RY*(1)C1 s(2.09%)p45.13(94.46%)d1.64(3.44%) 0.002269982 - 0.740407401
61 RY*(2)C1 s(0.00%)p1.00(73.27%)d0.36(26.73%) 0.001197354 - 0.542879075
62 RY*(3)C1 s(26.58%)p2.09(55.49%)d0.67(17.92%) 0.001180169 - 0.881392179
63 RY*(4)C1 s(7.48%)p2.75(20.61%)d9.61(71.91%) 0.000223512 - 1.134108255
64 RY*(5)C1 s(0.00%)p1.00(11.30%)d7.85(88.70%) 0.000228149 - 1.529836172
65 RY*(6)C1 s(12.12%)p5.39(65.39%)d1.85(22.49%) 0.000128375 - 2.254065506
66 RY*(7)C1 s(14.63%)p2.17(31.82%)d3.66(53.54%) 0.000087819 - 1.607200978
67 RY*(8)C1 s(0.00%)p1.00(71.28%)d0.40(28.72%) 0.000034807 - 0.442149512
68 RY*(9)C1 s(45.22%)p0.40(17.95%)d0.81(36.83%) 0.000030740 - 0.755231254
69 RY*(10)C1 s(19.41%)p3.25(63.05%)d0.90(17.55%) 0.000011024 - 0.968764790
70 RY*(11)C1 s(0.00%)p1.00(36.47%)d1.74(63.53%) 0.000006749 - 1.370578102
71 RY*(12)C1 s(0.00%)p1.00(97.70%)d0.02(2.30%) 0.000000176 - 2.919324065
72 RY*(13)C1 s(4.53%)p18.68(84.64%)d2.39(10.83%) 0.000008157 - 1.206000487
73 RY*(14)C1 s(2.69%)p0.97(2.62%)d35.22(94.70%) 0.000002907 - 3.389345046
74 RY*(15)C1 s(98.45%)p0.01(1.23%)d0.00(0.32%) 0.000000032 - 23.057667361
75 RY*(16)C1 s(0.00%)p1.00(4.44%)d21.51(95.56%) 0.000002030 - 2.801637479
76 RY*(17)C1 s(13.49%)p3.82(51.49%)d2.60(35.03%) 0.000007515 - 1.026348578
77 RY*(18)C1 s(0.00%)p1.00(5.65%)d16.69(94.35%) 0.000000767 - 3.010394307
78 RY*(19)C1 s(26.11%)p1.73(45.14%)d1.10(28.75%) 0.000006447 - 2.001880113
79 RY*(20)C1 s(1.14%)p3.54(4.02%)d83.44(94.84%) 0.000000865 - 3.320062993
80 RY*(21)C1 s(2.45%)p21.40(52.38%)d18.45(45.17%) 0.000006050 - 2.498553273
81 RY*(22)C1 s(23.62%)p0.42(10.00%)d2.81(66.38%) 0.000002533 - 2.402619670
82 RY*(1)C2 s(11.91%)p7.37(87.82%)d0.02(0.27%) 0.015281522 - 1.089851046
83 RY*(2)C2 s(5.74%)p13.62(78.23%)d2.79(16.03%) 0.005914204 - 1.602256383
84 RY*(3)C2 s(0.00%)p1.00(29.35%)d2.41(70.65%) 0.003209707 - 1.959924102
85 RY*(4)C2 s(7.76%)p4.34(33.64%)d7.55(58.60%) 0.002161518 - 2.371137217
86 RY*(5)C2 s(41.37%)p0.46(19.17%)d0.95(39.46%) 0.001065395 - 1.670204587
87 RY*(6)C2 s(0.00%)p1.00(59.26%)d0.69(40.74%) 0.001043015 - 1.187735705
88 RY*(7)C2 s(30.00%)p0.91(27.23%)d1.43(42.77%) 0.000316854 - 2.232066641
89 RY*(8)C2 s(19.66%)p3.48(68.45%)d0.60(11.89%) 0.000172925 - 3.850170911
90 RY*(9)C2 s(0.00%)p1.00(32.07%)d2.12(67.93%) 0.000168878 - 1.733736430
91 RY*(10)C2 s(10.23%)p4.48(45.83%)d4.30(43.94%) 0.000065736 - 3.105005125
92 RY*(11)C2 s(36.33%)p0.80(29.00%)d0.95(34.67%) 0.000032196 - 10.289099821
93 RY*(12)C2 s(0.00%)p1.00(75.52%)d0.32(24.48%) 0.000028168 - 0.707276139
94 RY*(13)C2 s(58.89%)p0.66(38.86%)d0.04(2.25%) 0.000013498 - 1.351798185
95 RY*(14)C2 s(3.40%)p0.32(1.08%)d28.14(95.52%) 0.000002223 - 3.758284958
96 RY*(15)C2 s(0.00%)p1.00(98.61%)d0.01(1.39%) 0.000000232 - 2.736133793
97 RY*(16)C2 s(0.00%)p1.00(0.27%)d99.99(99.73%) 0.000000020 - 2.782222317
98 RY*(17)C2 s(18.52%)p4.19(77.65%)d0.21(3.83%) 0.000008190 - 1.321739100
99 RY*(18)C2 s(0.00%)p1.00(5.08%)d18.67(94.92%) 0.000000176 - 2.887037643
100 RY*(19)C2 s(1.54%)p57.44(88.57%)d6.42(9.89%) 0.000002230 - 2.267516029
101 RY*(20)C2 s(1.59%)p0.75(1.19%)d61.13(97.22%) 0.000004334 - 3.253042501
102 RY*(21)C2 s(48.18%)p0.01(0.61%)d1.06(51.22%) 0.000003182 - 9.914344224
103 RY*(22)C2 s(4.88%)p0.60(2.92%)d18.89(92.20%) 0.000007849 - 3.392567273
104 RY*(1)N3 s(3.84%)p23.91(91.92%)d1.10(4.24%) 0.005262835 - 1.000643563
105 RY*(2)N3 s(0.00%)p1.00(88.18%)d0.13(11.82%) 0.003366046 - 0.740112671
106 RY*(3)N3 s(11.55%)p7.02(81.11%)d0.64(7.34%) 0.002226352 - 1.051397484
107 RY*(4)N3 s(1.01%)p38.00(38.29%)d60.23(60.70%) 0.000925315 - 1.494445388
108 RY*(5)N3 s(33.83%)p1.60(53.97%)d0.36(12.20%) 0.000694059 - 1.364310752
109 RY*(6)N3 s(5.13%)p7.83(40.12%)d10.68(54.76%) 0.000401983 - 1.935979342
110 RY*(7)N3 s(0.00%)p1.00(11.05%)d8.05(88.95%) 0.000396002 - 1.735193236
111 RY*(8)N3 s(10.89%)p4.64(50.58%)d3.54(38.53%) 0.000275303 - 1.239275446
112 RY*(9)N3 s(20.14%)p0.45(9.09%)d3.51(70.77%) 0.000126521 - 1.777916116
113 RY*(10)N3 s(0.00%)p1.00(11.21%)d7.92(88.79%) 0.000104871 - 1.894505855
114 RY*(11)N3 s(0.00%)p1.00(36.75%)d1.72(63.25%) 0.000063948 - 2.480959844
115 RY*(12)N3 s(19.51%)p1.55(30.27%)d2.57(50.22%) 0.000073771 - 1.530219176
116 RY*(13)N3 s(5.67%)p14.01(79.38%)d2.64(14.96%) 0.000059236 - 4.251788437
117 RY*(14)N3 s(19.44%)p3.35(65.17%)d0.79(15.40%) 0.000031548 - 4.056388683
118 RY*(15)N3 s(68.75%)p0.31(20.99%)d0.15(10.26%) 0.000003970 - 2.179290845
119 RY*(16)N3 s(0.00%)p1.00(26.97%)d2.71(73.03%) 0.000001810 - 2.974736105
120 RY*(17)N3 s(0.29%)p20.58(5.95%)d99.99(93.76%) 0.000011261 - 4.933780922
121 RY*(18)N3 s(98.61%)p0.01(0.96%)d0.00(0.43%) 0.000000111 - 34.772272604
122 RY*(19)N3 s(0.00%)p1.00(26.01%)d2.85(73.99%) 0.000000989 - 3.224195871
123 RY*(20)N3 s(1.03%)p30.55(31.46%)d65.55(67.51%) 0.000007717 - 4.637256682
124 RY*(21)N3 s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.000000011 - 3.855773191
125 RY*(22)N3 s(0.48%)p1.86(0.90%)d99.99(98.62%) 0.000000278 - 4.953840163
126 RY*(1)C4 s(0.21%)p99.99(95.59%)d20.06(4.20%) 0.007110964 - 1.371265929
127 RY*(2)C4 s(1.49%)p59.59(88.92%)d6.42(9.59%) 0.004937428 - 1.341646025
128 RY*(3)C4 s(0.00%)p1.00(64.70%)d0.55(35.30%) 0.002003629 - 1.302531793
129 RY*(4)C4 s(33.34%)p0.29(9.78%)d1.71(56.88%) 0.000886443 - 2.044646438
130 RY*(5)C4 s(35.42%)p0.53(18.60%)d1.30(45.98%) 0.000691074 - 2.107602676
131 RY*(6)C4 s(2.35%)p5.56(13.08%)d35.95(84.57%) 0.000633298 - 2.749002829
132 RY*(7)C4 s(0.00%)p1.00(0.23%)d99.99(99.77%) 0.000482266 - 2.850467577
133 RY*(8)C4 s(0.00%)p1.00(34.08%)d1.93(65.92%) 0.000413350 - 1.157737036
134 RY*(9)C4 s(12.31%)p1.22(14.99%)d5.90(72.70%) 0.000183187 - 2.852381584
135 RY*(10)C4 s(20.45%)p0.67(13.60%)d3.23(65.95%) 0.000118500 - 2.152558778
136 RY*(11)C4 s(2.49%)p10.95(27.30%)d28.16(70.21%) 0.000079970 - 2.595771135
137 RY*(12)C4 s(8.05%)p7.38(59.42%)d4.04(32.53%) 0.000062317 - 3.861019905
138 RY*(13)C4 s(63.61%)p0.34(21.79%)d0.23(14.61%) 0.000051659 - 3.394185100
139 RY*(14)C4 s(0.00%)p1.00(54.90%)d0.82(45.10%) 0.000059758 - 0.932433506
140 RY*(15)C4 s(17.64%)p3.31(58.38%)d1.36(23.99%) 0.000027028 - 4.760523824
141 RY*(16)C4 s(5.00%)p17.55(87.68%)d1.47(7.32%) 0.000024980 - 1.763202152
142 RY*(17)C4 s(1.14%)p69.96(79.91%)d16.59(18.95%) 0.000021834 - 2.125170885
143 RY*(18)C4 s(0.00%)p1.00(36.84%)d1.71(63.16%) 0.000000126 - 1.502447550
144 RY*(19)C4 s(0.00%)p1.00(98.55%)d0.01(1.45%) 0.000000353 - 2.817823424
145 RY*(20)C4 s(0.00%)p1.00(10.73%)d8.32(89.27%) 0.000000130 - 2.266218030
146 RY*(21)C4 s(12.06%)p0.16(1.95%)d7.13(85.99%) 0.000003377 - 3.185002160
147 RY*(22)C4 s(84.62%)p0.11(9.03%)d0.07(6.35%) 0.000005093 - 14.703864142
148 RY*(1)C5 s(0.04%)p99.99(90.21%)d99.99(9.75%) 0.005690679 - 1.302105733
149 RY*(2)C5 s(0.35%)p99.99(97.59%)d5.87(2.06%) 0.002178439 - 1.223708601
150 RY*(3)C5 s(0.00%)p1.00(79.57%)d0.26(20.43%) 0.000974076 - 0.463005600
151 RY*(4)C5 s(51.01%)p0.14(6.96%)d0.82(42.03%) 0.000961744 - 1.820068365
152 RY*(5)C5 s(0.00%)p1.00(8.62%)d10.59(91.38%) 0.000437126 - 2.458613353
153 RY*(6)C5 s(8.49%)p5.57(47.28%)d5.21(44.23%) 0.000411514 - 1.805685383
154 RY*(7)C5 s(32.00%)p0.42(13.33%)d1.71(54.67%) 0.000189881 - 1.825061006
155 RY*(8)C5 s(25.32%)p1.11(28.22%)d1.84(46.46%) 0.000123840 - 2.295994415
156 RY*(9)C5 s(0.00%)p1.00(25.55%)d2.91(74.45%) 0.000096023 - 1.261561822
157 RY*(10)C5 s(1.67%)p27.86(46.66%)d30.85(51.67%) 0.000078915 - 1.836580114
158 RY*(11)C5 s(21.05%)p3.13(65.83%)d0.62(13.13%) 0.000055715 - 3.452066853
159 RY*(12)C5 s(29.58%)p0.79(23.44%)d1.59(46.99%) 0.000040167 - 2.764347853
160 RY*(13)C5 s(1.65%)p17.64(29.04%)d42.11(69.32%) 0.000024372 - 1.764001784
161 RY*(14)C5 s(14.38%)p1.95(28.08%)d4.00(57.54%) 0.000011181 - 3.136019756
162 RY*(15)C5 s(24.45%)p2.75(67.14%)d0.34(8.41%) 0.000008101 - 1.824952990
163 RY*(16)C5 s(0.00%)p1.00(13.84%)d6.23(86.16%) 0.000000606 - 3.198289208
164 RY*(17)C5 s(88.14%)p0.12(10.72%)d0.01(1.14%) 0.000003050 - 19.246462798
165 RY*(18)C5 s(0.00%)p1.00(14.50%)d5.89(85.50%) 0.000004393 - 1.263716360
166 RY*(19)C5 s(0.00%)p1.00(70.86%)d0.41(29.14%) 0.000008856 - 0.873545595
167 RY*(20)C5 s(0.00%)p1.00(87.07%)d0.15(12.93%) 0.000000537 - 2.880147071
168 RY*(21)C5 s(1.77%)p25.55(45.24%)d29.93(52.99%) 0.000008161 - 2.410146109
169 RY*(22)C5 s(0.26%)p1.52(0.40%)d99.99(99.33%) 0.000002165 - 3.575350816
170 RY*(1)C6 s(0.24%)p99.99(89.96%)d40.38(9.79%) 0.006464775 - 1.249072116
171 RY*(2)C6 s(0.37%)p99.99(99.35%)d0.77(0.28%) 0.002242905 - 1.283809210
172 RY*(3)C6 s(0.00%)p1.00(74.17%)d0.35(25.83%) 0.000854195 - 0.457501767
173 RY*(4)C6 s(50.86%)p0.16(8.37%)d0.80(40.77%) 0.000653777 - 1.842103082
174 RY*(5)C6 s(3.67%)p10.34(37.96%)d15.90(58.37%) 0.000515894 - 1.824722192
175 RY*(6)C6 s(0.00%)p1.00(0.96%)d99.99(99.04%) 0.000456218 - 2.822535592
176 RY*(7)C6 s(40.04%)p0.43(17.19%)d1.07(42.77%) 0.000167237 - 2.797710359
177 RY*(8)C6 s(19.71%)p0.42(8.34%)d3.65(71.94%) 0.000113384 - 2.283894315
178 RY*(9)C6 s(0.00%)p1.00(25.49%)d2.92(74.51%) 0.000067145 - 1.199087394
179 RY*(10)C6 s(40.66%)p0.56(22.84%)d0.90(36.50%) 0.000056225 - 1.449847503
180 RY*(11)C6 s(1.62%)p59.20(95.77%)d1.61(2.61%) 0.000036338 - 2.249263004
181 RY*(12)C6 s(2.39%)p10.25(24.46%)d30.65(73.15%) 0.000035297 - 2.545494457
182 RY*(13)C6 s(97.80%)p0.01(0.93%)d0.01(1.27%) 0.000000904 - 19.587617730
183 RY*(14)C6 s(21.71%)p0.40(8.58%)d3.21(69.72%) 0.000006718 - 2.875186049
184 RY*(15)C6 s(6.84%)p6.91(47.20%)d6.72(45.96%) 0.000008536 - 1.349852778
185 RY*(16)C6 s(0.00%)p1.00(9.37%)d9.67(90.63%) 0.000000310 - 1.321679565
186 RY*(17)C6 s(11.89%)p6.48(77.10%)d0.93(11.02%) 0.000008740 - 2.944436025
187 RY*(18)C6 s(0.00%)p1.00(0.01%)d99.99(99.99%) 0.000000029 - 3.292593572
188 RY*(19)C6 s(2.19%)p26.47(57.95%)d18.21(39.86%) 0.000006139 - 1.934760472
189 RY*(20)C6 s(0.00%)p1.00(90.19%)d0.11(9.81%) 0.000003300 - 0.447708936
190 RY*(21)C6 s(0.00%)p1.00(99.83%)d0.00(0.17%) 0.000000158 - 2.808723424
191 RY*(22)C6 s(0.14%)p29.15(4.15%)d99.99(95.70%) 0.000003031 - 3.439120684
192 RY*(1)C7 s(1.12%)p80.19(89.81%)d8.10(9.07%) 0.006380140 - 1.292531438
193 RY*(2)C7 s(0.02%)p99.99(99.34%)d41.02(0.64%) 0.002213432 - 1.345028587
194 RY*(3)C7 s(0.00%)p1.00(82.43%)d0.21(17.57%) 0.001252949 - 0.428460722
195 RY*(4)C7 s(13.57%)p2.77(37.59%)d3.60(48.84%) 0.000711605 - 1.465754809
196 RY*(5)C7 s(34.47%)p0.43(14.82%)d1.47(50.71%) 0.000656841 - 1.714657295
197 RY*(6)C7 s(0.00%)p1.00(0.19%)d99.99(99.81%) 0.000346347 - 3.087659844
198 RY*(7)C7 s(55.55%)p0.22(12.49%)d0.58(31.95%) 0.000184079 - 2.078203636
199 RY*(8)C7 s(30.07%)p0.11(3.37%)d2.21(66.56%) 0.000112312 - 1.485750731
200 RY*(9)C7 s(1.88%)p41.93(78.78%)d10.29(19.34%) 0.000047743 - 2.900279002
201 RY*(10)C7 s(12.15%)p6.46(78.49%)d0.77(9.35%) 0.000043751 - 3.132047280
202 RY*(11)C7 s(1.52%)p10.08(15.31%)d54.75(83.17%) 0.000023307 - 2.719376776
203 RY*(12)C7 s(22.35%)p0.99(22.13%)d2.48(55.51%) 0.000027974 - 2.284216898
204 RY*(13)C7 s(8.64%)p6.97(60.23%)d3.60(31.13%) 0.000002481 - 3.436304096
205 RY*(14)C7 s(81.82%)p0.20(16.12%)d0.03(2.06%) 0.000000903 - 17.751576828
206 RY*(15)C7 s(0.00%)p1.00(13.12%)d6.62(86.88%) 0.000003024 - 1.228737396
207 RY*(16)C7 s(0.00%)p1.00(0.09%)d99.99(99.91%) 0.000000287 - 2.480586602
208 RY*(17)C7 s(35.75%)p0.30(10.89%)d1.49(53.36%) 0.000002316 - 2.669584557
209 RY*(18)C7 s(0.00%)p1.00(4.19%)d22.87(95.81%) 0.000000565 - 1.909207948
210 RY*(19)C7 s(0.02%)p99.99(59.07%)d99.99(40.91%) 0.000001061 - 1.953487577
211 RY*(20)C7 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000911 - 0.412226558
212 RY*(21)C7 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000401 - 2.806435093
213 RY*(22)C7 s(1.20%)p1.41(1.69%)d80.64(97.10%) 0.000000789 - 3.464771879
214 RY*(1)C8 s(0.25%)p99.99(89.59%)d41.42(10.16%) 0.006338962 - 1.250811608
215 RY*(2)C8 s(0.10%)p99.99(99.44%)d4.87(0.47%) 0.002173172 - 1.339007470
216 RY*(3)C8 s(0.00%)p1.00(74.68%)d0.34(25.32%) 0.000793955 - 0.554086774
217 RY*(4)C8 s(39.34%)p0.52(20.26%)d1.03(40.40%) 0.000696528 - 1.732633740
218 RY*(5)C8 s(10.30%)p2.81(28.99%)d5.90(60.71%) 0.000546502 - 1.971321283
219 RY*(6)C8 s(0.00%)p1.00(0.75%)d99.99(99.25%) 0.000427791 - 2.740885785
220 RY*(7)C8 s(57.03%)p0.27(15.16%)d0.49(27.81%) 0.000165531 - 3.293351562
221 RY*(8)C8 s(30.85%)p0.11(3.32%)d2.13(65.83%) 0.000128434 - 1.872516816
222 RY*(9)C8 s(1.93%)p31.43(60.63%)d19.41(37.44%) 0.000042253 - 2.996773592
223 RY*(10)C8 s(11.66%)p3.88(45.22%)d3.70(43.12%) 0.000050566 - 1.419095933
224 RY*(11)C8 s(9.15%)p5.79(52.94%)d4.15(37.91%) 0.000026637 - 1.899341996
225 RY*(12)C8 s(0.00%)p1.00(99.64%)d0.00(0.36%) 0.000003109 - 2.792960244
226 RY*(13)C8 s(88.85%)p0.08(6.73%)d0.05(4.42%) 0.000001555 - 18.517505377
227 RY*(14)C8 s(16.62%)p1.21(20.11%)d3.81(63.27%) 0.000010168 - 3.584857279
228 RY*(15)C8 s(0.00%)p1.00(21.04%)d3.75(78.96%) 0.000004448 - 1.265587789
229 RY*(16)C8 s(0.00%)p1.00(3.83%)d25.12(96.17%) 0.000004977 - 2.811961394
230 RY*(17)C8 s(5.61%)p9.93(55.70%)d6.90(38.69%) 0.000006612 - 2.234151599
231 RY*(18)C8 s(0.00%)p1.00(0.09%)d99.99(99.91%) 0.000006013 - 1.790736968
232 RY*(19)C8 s(2.72%)p22.72(61.82%)d13.03(35.46%) 0.000002655 - 1.950129812
233 RY*(20)C8 s(25.30%)p0.86(21.83%)d2.09(52.88%) 0.000009928 - 2.478722144
234 RY*(21)C8 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000002482 - 0.438985164
235 RY*(22)C8 s(0.43%)p42.95(18.40%)d99.99(81.17%) 0.000000868 - 3.323681061
236 RY*(1)C9 s(0.08%)p99.99(89.88%)d99.99(10.05%) 0.005394298 - 1.310658071
237 RY*(2)C9 s(0.07%)p99.99(97.97%)d27.65(1.96%) 0.002584892 - 1.305832061
238 RY*(3)C9 s(0.00%)p1.00(90.04%)d0.11(9.96%) 0.001359305 - 0.389218774
239 RY*(4)C9 s(49.55%)p0.09(4.48%)d0.93(45.97%) 0.000857480 - 1.806897721
240 RY*(5)C9 s(6.87%)p6.99(48.05%)d6.56(45.07%) 0.000390650 - 2.118767554
241 RY*(6)C9 s(0.00%)p1.00(10.19%)d8.81(89.81%) 0.000362367 - 2.617413818
242 RY*(7)C9 s(8.53%)p5.18(44.12%)d5.55(47.35%) 0.000203903 - 1.852293573
243 RY*(8)C9 s(33.39%)p0.22(7.51%)d1.77(59.09%) 0.000147835 - 1.391489780
244 RY*(9)C9 s(0.00%)p1.00(37.76%)d1.65(62.24%) 0.000115630 - 0.841677786
245 RY*(10)C9 s(12.66%)p5.65(71.60%)d1.24(15.73%) 0.000067816 - 4.093451582
246 RY*(11)C9 s(7.80%)p3.17(24.71%)d8.66(67.50%) 0.000061046 - 3.011705282
247 RY*(12)C9 s(8.53%)p2.87(24.48%)d7.85(66.99%) 0.000043830 - 2.874212614
248 RY*(13)C9 s(52.47%)p0.71(37.51%)d0.19(10.02%) 0.000014404 - 1.108575708
249 RY*(14)C9 s(7.06%)p7.34(51.85%)d5.82(41.09%) 0.000017281 - 2.999595081
250 RY*(15)C9 s(20.53%)p1.08(22.26%)d2.79(57.21%) 0.000014117 - 3.743423342
251 RY*(16)C9 s(0.00%)p1.00(2.47%)d39.52(97.53%) 0.000009656 - 1.572900050
252 RY*(17)C9 s(0.00%)p1.00(57.30%)d0.75(42.70%) 0.000006904 - 1.044180701
253 RY*(18)C9 s(16.26%)p3.80(61.86%)d1.35(21.88%) 0.000014249 - 3.559243655
254 RY*(19)C9 s(0.00%)p1.00(98.29%)d0.02(1.71%) 0.000000925 - 2.825549089
255 RY*(20)C9 s(73.37%)p0.18(13.30%)d0.18(13.33%) 0.000001876 - 15.990750030
256 RY*(21)C9 s(0.00%)p1.00(4.00%)d24.02(96.00%) 0.000002280 - 3.227280072
257 RY*(22)C9 s(2.95%)p0.19(0.57%)d32.67(96.47%) 0.000001783 - 3.548250278
258 RY*(1)H10 s(99.63%)p0.00(0.37%) 0.000887012 - 1.579418085
259 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000179921 - 1.982925667
260 RY*(3)H10 s(81.22%)p0.23(18.78%) 0.000155449 - 1.987607022
261 RY*(4)H10 s(12.36%)p7.09(87.64%) 0.000059131 - 2.516393387
262 RY*(5)H10 s(6.84%)p13.62(93.16%) 0.000035189 - 2.611033045
263 RY*(1)H11 s(98.53%)p0.01(1.47%) 0.000518179 - 1.163738153
264 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000197320 - 1.916746787
265 RY*(3)H11 s(94.77%)p0.06(5.23%) 0.000157780 - 2.154112314
266 RY*(4)H11 s(0.90%)p99.99(99.10%) 0.000047040 - 2.601959407
267 RY*(5)H11 s(5.84%)p16.12(94.16%) 0.000037802 - 2.661928322
268 RY*(1)H12 s(97.64%)p0.02(2.36%) 0.000497049 - 1.164377913
269 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000212421 - 1.921986768
270 RY*(3)H12 s(95.86%)p0.04(4.14%) 0.000155560 - 2.122400772
271 RY*(4)H12 s(2.11%)p46.39(97.89%) 0.000043307 - 2.584642399
272 RY*(5)H12 s(4.43%)p21.56(95.57%) 0.000037032 - 2.629969848
273 RY*(1)H13 s(98.53%)p0.01(1.47%) 0.000529225 - 1.133411692
274 RY*(2)H13 s(0.00%)p1.00(100.00%) 0.000201515 - 1.914456285
275 RY*(3)H13 s(94.39%)p0.06(5.61%) 0.000156798 - 2.140273247
276 RY*(4)H13 s(0.18%)p99.99(99.82%) 0.000048357 - 2.559671136
277 RY*(5)H13 s(6.94%)p13.41(93.06%) 0.000038247 - 2.675541319
278 RY*(1)H14 s(99.91%)p0.00(0.09%) 0.000678895 - 1.381057331
279 RY*(2)H14 s(0.00%)p1.00(100.00%) 0.000216001 - 1.935655885
280 RY*(3)H14 s(87.72%)p0.14(12.28%) 0.000138659 - 1.974166749
281 RY*(4)H14 s(3.98%)p24.11(96.02%) 0.000044860 - 2.578286059
282 RY*(5)H14 s(8.43%)p10.86(91.57%) 0.000042271 - 2.599831112
283 RY*(1)H15 s(98.82%)p0.01(1.18%) 0.001140621 - 0.950868655
284 RY*(2)H15 s(0.00%)p1.00(100.00%) 0.000664207 - 1.909355769
285 RY*(3)H15 s(88.08%)p0.14(11.92%) 0.000212243 - 2.095084158
286 RY*(4)H15 s(8.76%)p10.42(91.24%) 0.000131369 - 2.540430979
287 RY*(5)H15 s(4.39%)p21.77(95.61%) 0.000032343 - 2.863372856
288 RY*(1)O16 s(1.42%)p67.67(95.89%)d1.90(2.70%) 0.002683282 - 1.062227401
289 RY*(2)O16 s(0.00%)p1.00(95.94%)d0.04(4.06%) 0.001978374 - 0.585266845
290 RY*(3)O16 s(50.28%)p0.96(48.34%)d0.03(1.38%) 0.000312616 - 1.145373877
291 RY*(4)O16 s(15.87%)p2.25(35.65%)d3.06(48.49%) 0.000245829 - 1.661859931
292 RY*(5)O16 s(1.73%)p31.28(54.19%)d25.44(44.07%) 0.000104559 - 1.563184331
293 RY*(6)O16 s(0.00%)p1.00(5.40%)d17.51(94.60%) 0.000113540 - 1.613937403
294 RY*(7)O16 s(20.82%)p2.27(47.17%)d1.54(32.01%) 0.000076064 - 2.279959244
295 RY*(8)O16 s(19.45%)p1.60(31.11%)d2.54(49.43%) 0.000050781 - 2.392816012
296 RY*(9)O16 s(0.00%)p1.00(93.31%)d0.07(6.69%) 0.000024693 - 1.295053764
297 RY*(10)O16 s(5.03%)p16.99(85.41%)d1.90(9.57%) 0.000014205 - 1.359388544
298 RY*(11)O16 s(0.99%)p93.93(93.24%)d5.81(5.77%) 0.000009724 - 5.212133415
299 RY*(12)O16 s(77.57%)p0.14(10.67%)d0.15(11.76%) 0.000019693 - 1.567695819
300 RY*(13)O16 s(99.82%)p0.00(0.12%)d0.00(0.05%) 0.000000039 - 49.490758401
301 RY*(14)O16 s(3.73%)p0.09(0.34%)d25.71(95.93%) 0.000000728 - 6.669756428
302 RY*(15)O16 s(0.54%)p99.99(90.51%)d16.70(8.95%) 0.000004868 - 4.810849730
303 RY*(16)O16 s(0.00%)p1.00(2.01%)d48.75(97.99%) 0.000001516 - 6.559031554
304 RY*(17)O16 s(0.00%)p1.00(1.85%)d52.97(98.15%) 0.000000505 - 1.597412303
305 RY*(18)O16 s(0.00%)p1.00(1.85%)d52.92(98.15%) 0.000001932 - 6.683438021
306 RY*(19)O16 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000530 - 4.933608307
307 RY*(20)O16 s(1.11%)p6.13(6.80%)d83.01(92.09%) 0.000001047 - 6.030933543
308 RY*(21)O16 s(1.49%)p0.33(0.50%)d65.79(98.01%) 0.000009353 - 1.652736332
309 RY*(22)O16 s(0.18%)p5.13(0.94%)d99.99(98.88%) 0.000000879 - 6.812863422
310 RY*(1)H17 s(93.83%)p0.07(6.17%) 0.000783983 - 0.847929628
311 RY*(2)H17 s(44.64%)p1.24(55.36%) 0.000135716 - 1.902366424
312 RY*(3)H17 s(0.20%)p99.99(99.80%) 0.000112800 - 1.922103076
313 RY*(4)H17 s(54.32%)p0.84(45.68%) 0.000096431 - 2.215480378
314 RY*(5)H17 s(7.04%)p13.21(92.96%) 0.000026049 - 2.545720829
315 RY*(1)H18 s(93.83%)p0.07(6.17%) 0.000783983 - 0.847929628
316 RY*(2)H18 s(44.64%)p1.24(55.36%) 0.000135716 - 1.902366424
317 RY*(3)H18 s(0.20%)p99.99(99.80%) 0.000112800 - 1.922103076
318 RY*(4)H18 s(54.32%)p0.84(45.68%) 0.000096431 - 2.215480378
319 RY*(5)H18 s(7.04%)p13.21(92.96%) 0.000026049 - 2.545720829
320 RY*(1)H19 s(97.64%)p0.02(2.36%) 0.000837813 - 0.727606482
321 RY*(2)H19 s(96.46%)p0.04(3.54%) 0.000110179 - 2.051689335
322 RY*(3)H19 s(0.00%)p1.00(100.00%) 0.000108134 - 1.880950250
323 RY*(4)H19 s(3.12%)p31.05(96.88%) 0.000087234 - 2.058881545
324 RY*(5)H19 s(2.81%)p34.59(97.19%) 0.000039385 - 2.740682030

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 4107, 4108 1.984348243 - -0.648151798
2 BD(1)C1-H17 4109, 4110 1.976364427 - -0.519638481
3 BD(1)C1-H18 4111, 4112 1.976364427 - -0.519638481
4 BD(1)C1-H19 4113, 4114 1.989094916 - -0.532432837
5 BD(1)C2-N3 4115, 4116 1.990817350 - -0.838284210
6 BD(1)C2-O16 4117, 4118 1.993908223 - -1.068946128
7 BD(2)C2-O16 4119, 4120 1.990759616 - -0.374282249
8 BD(1)N3-C4 4121, 4122 1.987324363 - -0.808931769
9 BD(1)N3-H15 4123, 4124 1.983592175 - -0.671622435
10 BD(1)C4-C5 4125, 4126 1.972719745 - -0.705109274
11 BD(1)C4-C9 4127, 4128 1.971269947 - -0.701500122
12 BD(2)C4-C9 4129, 4130 1.636212388 - -0.255837044
13 BD(1)C5-C6 4131, 4132 1.976630805 - -0.706297288
14 BD(2)C5-C6 4133, 4134 1.702240532 - -0.259269317
15 BD(1)C5-H14 4135, 4136 1.977915559 - -0.528118164
16 BD(1)C6-C7 4137, 4138 1.978249402 - -0.698072282
17 BD(1)C6-H13 4139, 4140 1.978852600 - -0.519207326
18 BD(1)C7-C8 4141, 4142 1.979383557 - -0.698134909
19 BD(2)C7-C8 4143, 4144 1.666942208 - -0.250512941
20 BD(1)C7-H12 4145, 4146 1.979509101 - -0.515450012
21 BD(1)C8-C9 4147, 4148 1.976070279 - -0.695209039
22 BD(1)C8-H11 4149, 4150 1.978683363 - -0.512629624
23 BD(1)C9-H10 4151, 4152 1.976365295 - -0.507377313
24 CR(1)C1 4153 1.999290098 - -10.046294968
25 CR(1)C2 4154 1.999434895 - -10.164014895
26 CR(1)N3 4155 1.999254732 - -14.192052858
27 CR(1)C4 4156 1.998964893 - -10.086629358
28 CR(1)C5 4157 1.999064174 - -10.035335394
29 CR(1)C6 4158 1.999158532 - -10.033691024
30 CR(1)C7 4159 1.999143507 - -10.027211510
31 CR(1)C8 4160 1.999164954 - -10.030641787
32 CR(1)C9 4161 1.999045898 - -10.023125134
33 CR(1)O16 4162 1.999740863 - -18.833636776
34 LP(1)N3 4163 1.668788482 - -0.274338316
35 LP(1)O16 4164 1.977902777 - -0.687265867
36 LP(2)O16 4165 1.866085025 - -0.256892035
37 RY*(1)C1 4166 0.002269982 - 0.740407401
38 RY*(2)C1 4167 0.001197354 - 0.542879075
39 RY*(3)C1 4168 0.001180169 - 0.881392179
40 RY*(4)C1 4169 0.000223512 - 1.134108255
41 RY*(5)C1 4170 0.000228149 - 1.529836172
42 RY*(6)C1 4171 0.000128375 - 2.254065506
43 RY*(7)C1 4172 0.000087819 - 1.607200978
44 RY*(8)C1 4173 0.000034807 - 0.442149512
45 RY*(9)C1 4174 0.000030740 - 0.755231254
46 RY*(10)C1 4175 0.000011024 - 0.968764790
47 RY*(11)C1 4176 0.000006749 - 1.370578102
48 RY*(12)C1 4177 0.000000176 - 2.919324065
49 RY*(13)C1 4178 0.000008157 - 1.206000487
50 RY*(14)C1 4179 0.000002907 - 3.389345046
51 RY*(15)C1 4180 0.000000032 - 23.057667361
52 RY*(16)C1 4181 0.000002030 - 2.801637479
53 RY*(17)C1 4182 0.000007515 - 1.026348578
54 RY*(18)C1 4183 0.000000767 - 3.010394307
55 RY*(19)C1 4184 0.000006447 - 2.001880113
56 RY*(20)C1 4185 0.000000865 - 3.320062993
57 RY*(21)C1 4186 0.000006050 - 2.498553273
58 RY*(22)C1 4187 0.000002533 - 2.402619670
59 RY*(1)C2 4188 0.015281522 - 1.089851046
60 RY*(2)C2 4189 0.005914204 - 1.602256383
61 RY*(3)C2 4190 0.003209707 - 1.959924102
62 RY*(4)C2 4191 0.002161518 - 2.371137217
63 RY*(5)C2 4192 0.001065395 - 1.670204587
64 RY*(6)C2 4193 0.001043015 - 1.187735705
65 RY*(7)C2 4194 0.000316854 - 2.232066641
66 RY*(8)C2 4195 0.000172925 - 3.850170911
67 RY*(9)C2 4196 0.000168878 - 1.733736430
68 RY*(10)C2 4197 0.000065736 - 3.105005125
69 RY*(11)C2 4198 0.000032196 - 10.289099821
70 RY*(12)C2 4199 0.000028168 - 0.707276139
71 RY*(13)C2 4200 0.000013498 - 1.351798185
72 RY*(14)C2 4201 0.000002223 - 3.758284958
73 RY*(15)C2 4202 0.000000232 - 2.736133793
74 RY*(16)C2 4203 0.000000020 - 2.782222317
75 RY*(17)C2 4204 0.000008190 - 1.321739100
76 RY*(18)C2 4205 0.000000176 - 2.887037643
77 RY*(19)C2 4206 0.000002230 - 2.267516029
78 RY*(20)C2 4207 0.000004334 - 3.253042501
79 RY*(21)C2 4208 0.000003182 - 9.914344224
80 RY*(22)C2 4209 0.000007849 - 3.392567273
81 RY*(1)N3 4210 0.005262835 - 1.000643563
82 RY*(2)N3 4211 0.003366046 - 0.740112671
83 RY*(3)N3 4212 0.002226352 - 1.051397484
84 RY*(4)N3 4213 0.000925315 - 1.494445388
85 RY*(5)N3 4214 0.000694059 - 1.364310752
86 RY*(6)N3 4215 0.000401983 - 1.935979342
87 RY*(7)N3 4216 0.000396002 - 1.735193236
88 RY*(8)N3 4217 0.000275303 - 1.239275446
89 RY*(9)N3 4218 0.000126521 - 1.777916116
90 RY*(10)N3 4219 0.000104871 - 1.894505855
91 RY*(11)N3 4220 0.000063948 - 2.480959844
92 RY*(12)N3 4221 0.000073771 - 1.530219176
93 RY*(13)N3 4222 0.000059236 - 4.251788437
94 RY*(14)N3 4223 0.000031548 - 4.056388683
95 RY*(15)N3 4224 0.000003970 - 2.179290845
96 RY*(16)N3 4225 0.000001810 - 2.974736105
97 RY*(17)N3 4226 0.000011261 - 4.933780922
98 RY*(18)N3 4227 0.000000111 - 34.772272604
99 RY*(19)N3 4228 0.000000989 - 3.224195871
100 RY*(20)N3 4229 0.000007717 - 4.637256682
101 RY*(21)N3 4230 0.000000011 - 3.855773191
102 RY*(22)N3 4231 0.000000278 - 4.953840163
103 RY*(1)C4 4232 0.007110964 - 1.371265929
104 RY*(2)C4 4233 0.004937428 - 1.341646025
105 RY*(3)C4 4234 0.002003629 - 1.302531793
106 RY*(4)C4 4235 0.000886443 - 2.044646438
107 RY*(5)C4 4236 0.000691074 - 2.107602676
108 RY*(6)C4 4237 0.000633298 - 2.749002829
109 RY*(7)C4 4238 0.000482266 - 2.850467577
110 RY*(8)C4 4239 0.000413350 - 1.157737036
111 RY*(9)C4 4240 0.000183187 - 2.852381584
112 RY*(10)C4 4241 0.000118500 - 2.152558778
113 RY*(11)C4 4242 0.000079970 - 2.595771135
114 RY*(12)C4 4243 0.000062317 - 3.861019905
115 RY*(13)C4 4244 0.000051659 - 3.394185100
116 RY*(14)C4 4245 0.000059758 - 0.932433506
117 RY*(15)C4 4246 0.000027028 - 4.760523824
118 RY*(16)C4 4247 0.000024980 - 1.763202152
119 RY*(17)C4 4248 0.000021834 - 2.125170885
120 RY*(18)C4 4249 0.000000126 - 1.502447550
121 RY*(19)C4 4250 0.000000353 - 2.817823424
122 RY*(20)C4 4251 0.000000130 - 2.266218030
123 RY*(21)C4 4252 0.000003377 - 3.185002160
124 RY*(22)C4 4253 0.000005093 - 14.703864142
125 RY*(1)C5 4254 0.005690679 - 1.302105733
126 RY*(2)C5 4255 0.002178439 - 1.223708601
127 RY*(3)C5 4256 0.000974076 - 0.463005600
128 RY*(4)C5 4257 0.000961744 - 1.820068365
129 RY*(5)C5 4258 0.000437126 - 2.458613353
130 RY*(6)C5 4259 0.000411514 - 1.805685383
131 RY*(7)C5 4260 0.000189881 - 1.825061006
132 RY*(8)C5 4261 0.000123840 - 2.295994415
133 RY*(9)C5 4262 0.000096023 - 1.261561822
134 RY*(10)C5 4263 0.000078915 - 1.836580114
135 RY*(11)C5 4264 0.000055715 - 3.452066853
136 RY*(12)C5 4265 0.000040167 - 2.764347853
137 RY*(13)C5 4266 0.000024372 - 1.764001784
138 RY*(14)C5 4267 0.000011181 - 3.136019756
139 RY*(15)C5 4268 0.000008101 - 1.824952990
140 RY*(16)C5 4269 0.000000606 - 3.198289208
141 RY*(17)C5 4270 0.000003050 - 19.246462798
142 RY*(18)C5 4271 0.000004393 - 1.263716360
143 RY*(19)C5 4272 0.000008856 - 0.873545595
144 RY*(20)C5 4273 0.000000537 - 2.880147071
145 RY*(21)C5 4274 0.000008161 - 2.410146109
146 RY*(22)C5 4275 0.000002165 - 3.575350816
147 RY*(1)C6 4276 0.006464775 - 1.249072116
148 RY*(2)C6 4277 0.002242905 - 1.283809210
149 RY*(3)C6 4278 0.000854195 - 0.457501767
150 RY*(4)C6 4279 0.000653777 - 1.842103082
151 RY*(5)C6 4280 0.000515894 - 1.824722192
152 RY*(6)C6 4281 0.000456218 - 2.822535592
153 RY*(7)C6 4282 0.000167237 - 2.797710359
154 RY*(8)C6 4283 0.000113384 - 2.283894315
155 RY*(9)C6 4284 0.000067145 - 1.199087394
156 RY*(10)C6 4285 0.000056225 - 1.449847503
157 RY*(11)C6 4286 0.000036338 - 2.249263004
158 RY*(12)C6 4287 0.000035297 - 2.545494457
159 RY*(13)C6 4288 0.000000904 - 19.587617730
160 RY*(14)C6 4289 0.000006718 - 2.875186049
161 RY*(15)C6 4290 0.000008536 - 1.349852778
162 RY*(16)C6 4291 0.000000310 - 1.321679565
163 RY*(17)C6 4292 0.000008740 - 2.944436025
164 RY*(18)C6 4293 0.000000029 - 3.292593572
165 RY*(19)C6 4294 0.000006139 - 1.934760472
166 RY*(20)C6 4295 0.000003300 - 0.447708936
167 RY*(21)C6 4296 0.000000158 - 2.808723424
168 RY*(22)C6 4297 0.000003031 - 3.439120684
169 RY*(1)C7 4298 0.006380140 - 1.292531438
170 RY*(2)C7 4299 0.002213432 - 1.345028587
171 RY*(3)C7 4300 0.001252949 - 0.428460722
172 RY*(4)C7 4301 0.000711605 - 1.465754809
173 RY*(5)C7 4302 0.000656841 - 1.714657295
174 RY*(6)C7 4303 0.000346347 - 3.087659844
175 RY*(7)C7 4304 0.000184079 - 2.078203636
176 RY*(8)C7 4305 0.000112312 - 1.485750731
177 RY*(9)C7 4306 0.000047743 - 2.900279002
178 RY*(10)C7 4307 0.000043751 - 3.132047280
179 RY*(11)C7 4308 0.000023307 - 2.719376776
180 RY*(12)C7 4309 0.000027974 - 2.284216898
181 RY*(13)C7 4310 0.000002481 - 3.436304096
182 RY*(14)C7 4311 0.000000903 - 17.751576828
183 RY*(15)C7 4312 0.000003024 - 1.228737396
184 RY*(16)C7 4313 0.000000287 - 2.480586602
185 RY*(17)C7 4314 0.000002316 - 2.669584557
186 RY*(18)C7 4315 0.000000565 - 1.909207948
187 RY*(19)C7 4316 0.000001061 - 1.953487577
188 RY*(20)C7 4317 0.000000911 - 0.412226558
189 RY*(21)C7 4318 0.000000401 - 2.806435093
190 RY*(22)C7 4319 0.000000789 - 3.464771879
191 RY*(1)C8 4320 0.006338962 - 1.250811608
192 RY*(2)C8 4321 0.002173172 - 1.339007470
193 RY*(3)C8 4322 0.000793955 - 0.554086774
194 RY*(4)C8 4323 0.000696528 - 1.732633740
195 RY*(5)C8 4324 0.000546502 - 1.971321283
196 RY*(6)C8 4325 0.000427791 - 2.740885785
197 RY*(7)C8 4326 0.000165531 - 3.293351562
198 RY*(8)C8 4327 0.000128434 - 1.872516816
199 RY*(9)C8 4328 0.000042253 - 2.996773592
200 RY*(10)C8 4329 0.000050566 - 1.419095933
201 RY*(11)C8 4330 0.000026637 - 1.899341996
202 RY*(12)C8 4331 0.000003109 - 2.792960244
203 RY*(13)C8 4332 0.000001555 - 18.517505377
204 RY*(14)C8 4333 0.000010168 - 3.584857279
205 RY*(15)C8 4334 0.000004448 - 1.265587789
206 RY*(16)C8 4335 0.000004977 - 2.811961394
207 RY*(17)C8 4336 0.000006612 - 2.234151599
208 RY*(18)C8 4337 0.000006013 - 1.790736968
209 RY*(19)C8 4338 0.000002655 - 1.950129812
210 RY*(20)C8 4339 0.000009928 - 2.478722144
211 RY*(21)C8 4340 0.000002482 - 0.438985164
212 RY*(22)C8 4341 0.000000868 - 3.323681061
213 RY*(1)C9 4342 0.005394298 - 1.310658071
214 RY*(2)C9 4343 0.002584892 - 1.305832061
215 RY*(3)C9 4344 0.001359305 - 0.389218774
216 RY*(4)C9 4345 0.000857480 - 1.806897721
217 RY*(5)C9 4346 0.000390650 - 2.118767554
218 RY*(6)C9 4347 0.000362367 - 2.617413818
219 RY*(7)C9 4348 0.000203903 - 1.852293573
220 RY*(8)C9 4349 0.000147835 - 1.391489780
221 RY*(9)C9 4350 0.000115630 - 0.841677786
222 RY*(10)C9 4351 0.000067816 - 4.093451582
223 RY*(11)C9 4352 0.000061046 - 3.011705282
224 RY*(12)C9 4353 0.000043830 - 2.874212614
225 RY*(13)C9 4354 0.000014404 - 1.108575708
226 RY*(14)C9 4355 0.000017281 - 2.999595081
227 RY*(15)C9 4356 0.000014117 - 3.743423342
228 RY*(16)C9 4357 0.000009656 - 1.572900050
229 RY*(17)C9 4358 0.000006904 - 1.044180701
230 RY*(18)C9 4359 0.000014249 - 3.559243655
231 RY*(19)C9 4360 0.000000925 - 2.825549089
232 RY*(20)C9 4361 0.000001876 - 15.990750030
233 RY*(21)C9 4362 0.000002280 - 3.227280072
234 RY*(22)C9 4363 0.000001783 - 3.548250278
235 RY*(1)H10 4364 0.000887012 - 1.579418085
236 RY*(2)H10 4365 0.000179921 - 1.982925667
237 RY*(3)H10 4366 0.000155449 - 1.987607022
238 RY*(4)H10 4367 0.000059131 - 2.516393387
239 RY*(5)H10 4368 0.000035189 - 2.611033045
240 RY*(1)H11 4369 0.000518179 - 1.163738153
241 RY*(2)H11 4370 0.000197320 - 1.916746787
242 RY*(3)H11 4371 0.000157780 - 2.154112314
243 RY*(4)H11 4372 0.000047040 - 2.601959407
244 RY*(5)H11 4373 0.000037802 - 2.661928322
245 RY*(1)H12 4374 0.000497049 - 1.164377913
246 RY*(2)H12 4375 0.000212421 - 1.921986768
247 RY*(3)H12 4376 0.000155560 - 2.122400772
248 RY*(4)H12 4377 0.000043307 - 2.584642399
249 RY*(5)H12 4378 0.000037032 - 2.629969848
250 RY*(1)H13 4379 0.000529225 - 1.133411692
251 RY*(2)H13 4380 0.000201515 - 1.914456285
252 RY*(3)H13 4381 0.000156798 - 2.140273247
253 RY*(4)H13 4382 0.000048357 - 2.559671136
254 RY*(5)H13 4383 0.000038247 - 2.675541319
255 RY*(1)H14 4384 0.000678895 - 1.381057331
256 RY*(2)H14 4385 0.000216001 - 1.935655885
257 RY*(3)H14 4386 0.000138659 - 1.974166749
258 RY*(4)H14 4387 0.000044860 - 2.578286059
259 RY*(5)H14 4388 0.000042271 - 2.599831112
260 RY*(1)H15 4389 0.001140621 - 0.950868655
261 RY*(2)H15 4390 0.000664207 - 1.909355769
262 RY*(3)H15 4391 0.000212243 - 2.095084158
263 RY*(4)H15 4392 0.000131369 - 2.540430979
264 RY*(5)H15 4393 0.000032343 - 2.863372856
265 RY*(1)O16 4394 0.002683282 - 1.062227401
266 RY*(2)O16 4395 0.001978374 - 0.585266845
267 RY*(3)O16 4396 0.000312616 - 1.145373877
268 RY*(4)O16 4397 0.000245829 - 1.661859931
269 RY*(5)O16 4398 0.000104559 - 1.563184331
270 RY*(6)O16 4399 0.000113540 - 1.613937403
271 RY*(7)O16 4400 0.000076064 - 2.279959244
272 RY*(8)O16 4401 0.000050781 - 2.392816012
273 RY*(9)O16 4402 0.000024693 - 1.295053764
274 RY*(10)O16 4403 0.000014205 - 1.359388544
275 RY*(11)O16 4404 0.000009724 - 5.212133415
276 RY*(12)O16 4405 0.000019693 - 1.567695819
277 RY*(13)O16 4406 0.000000039 - 49.490758401
278 RY*(14)O16 4407 0.000000728 - 6.669756428
279 RY*(15)O16 4408 0.000004868 - 4.810849730
280 RY*(16)O16 4409 0.000001516 - 6.559031554
281 RY*(17)O16 4410 0.000000505 - 1.597412303
282 RY*(18)O16 4411 0.000001932 - 6.683438021
283 RY*(19)O16 4412 0.000000530 - 4.933608307
284 RY*(20)O16 4413 0.000001047 - 6.030933543
285 RY*(21)O16 4414 0.000009353 - 1.652736332
286 RY*(22)O16 4415 0.000000879 - 6.812863422
287 RY*(1)H17 4416 0.000783983 - 0.847929628
288 RY*(2)H17 4417 0.000135716 - 1.902366424
289 RY*(3)H17 4418 0.000112800 - 1.922103076
290 RY*(4)H17 4419 0.000096431 - 2.215480378
291 RY*(5)H17 4420 0.000026049 - 2.545720829
292 RY*(1)H18 4421 0.000783983 - 0.847929628
293 RY*(2)H18 4422 0.000135716 - 1.902366424
294 RY*(3)H18 4423 0.000112800 - 1.922103076
295 RY*(4)H18 4424 0.000096431 - 2.215480378
296 RY*(5)H18 4425 0.000026049 - 2.545720829
297 RY*(1)H19 4426 0.000837813 - 0.727606482
298 RY*(2)H19 4427 0.000110179 - 2.051689335
299 RY*(3)H19 4428 0.000108134 - 1.880950250
300 RY*(4)H19 4429 0.000087234 - 2.058881545
301 RY*(5)H19 4430 0.000039385 - 2.740682030
302 BD*(1)C1-C2 0.054862374 - 0.364033607
303 BD*(1)C1-H17 0.005832140 - 0.383296827
304 BD*(1)C1-H18 0.005832140 - 0.383296826
305 BD*(1)C1-H19 0.006070721 - 0.377284526
306 BD*(1)C2-N3 0.079180557 - 0.440479014
307 BD*(1)C2-O16 0.014008691 - 0.608016867
308 BD*(2)C2-O16 0.280344226 - 0.005671614
309 BD*(1)N3-C4 0.032054572 - 0.403925777
310 BD*(1)N3-H15 0.015522429 - 0.382334286
311 BD*(1)C4-C5 0.021078636 - 0.551170598
312 BD*(1)C4-C9 0.023473132 - 0.559470202
313 BD*(2)C4-C9 0.378783857 - 0.026540847
314 BD*(1)C5-C6 0.014252161 - 0.573593815
315 BD*(2)C5-C6 0.342092809 - 0.024254528
316 BD*(1)C5-H14 0.014168899 - 0.412752376
317 BD*(1)C6-C7 0.016233117 - 0.572135300
318 BD*(1)C6-H13 0.013604821 - 0.431523753
319 BD*(1)C7-C8 0.016332773 - 0.576980144
320 BD*(2)C7-C8 0.337963577 - 0.031480527
321 BD*(1)C7-H12 0.014081942 - 0.436301766
322 BD*(1)C8-C9 0.015393467 - 0.579140001
323 BD*(1)C8-H11 0.013752886 - 0.438003732
324 BD*(1)C9-H10 0.014870846 - 0.464076792

Quote

KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492