WebMO Job Summary

93706: C15H15O2N Z-imine o-vanilin p-toluidine conformer 2, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C15H15NO2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -785.799493491 Hartree
Dipole Moment 5.3640 Debye
Server class (94466)
CPU time 164.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.9972795 0.03326566341
b 0.1969801 0.00657054888
c 0.1784844 0.00595359874

Partial Charges

Atom Symbol Charge
1 C -0.214890  
2 O -0.553432  
3 C 0.355638  
4 C -0.197472  
5 C -0.145277  
6 C -0.180394  
7 C 0.090938  
8 C 0.230557  
9 O -0.649239  
10 H 0.429904  
11 C 0.002076  
12 N -0.431462  
13 C 0.231409  
14 C -0.138708  
15 C -0.191049  
16 C 0.178601  
17 C -0.189761  
18 C -0.151992  
19 H 0.129806  
20 H 0.118798  
21 C -0.529108  
22 H 0.152666  
23 H 0.152111  
24 H 0.162639  
25 H 0.118513  
26 H 0.130356  
27 H 0.163215  
28 H 0.159802  
29 H 0.133382  
30 H 0.137570  
31 H 0.174056  
32 H 0.160472  
33 H 0.160277  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.19919
2 - 2 - -19.1826
3 - 2 - -14.32327
4 - 2 - -10.25752
5 - 2 - -10.25649
6 - 2 - -10.2551
7 - 2 - -10.22909
8 - 2 - -10.20869
9 - 2 - -10.20072
10 - 2 - -10.1992
11 - 2 - -10.19071
12 - 2 - -10.1895
13 - 2 - -10.18267
14 - 2 - -10.17686
15 - 2 - -10.17666
16 - 2 - -10.17602
17 - 2 - -10.17527
18 - 2 - -10.17434
19 - 2 - -1.08952
20 - 2 - -1.05728
21 - 2 - -0.92122
22 - 2 - -0.8551
23 - 2 - -0.83569
24 - 2 - -0.77248
25 - 2 - -0.75985
26 - 2 - -0.74834
27 - 2 - -0.73156
28 - 2 - -0.70881
29 - 2 - -0.68376
30 - 2 - -0.63756
31 - 2 - -0.61562
32 - 2 - -0.59735
33 - 2 - -0.59213
34 - 2 - -0.56165
35 - 2 - -0.5502
36 - 2 - -0.52865
37 - 2 - -0.50115
38 - 2 - -0.48633
39 - 2 - -0.48511
40 - 2 - -0.46085
41 - 2 - -0.45832
42 - 2 - -0.45399
43 - 2 - -0.44576
44 - 2 - -0.43483
45 - 2 - -0.42019
46 - 2 - -0.41501
47 - 2 - -0.40834
48 - 2 - -0.40627
49 - 2 - -0.40038
50 - 2 - -0.38605
51 - 2 - -0.38068
52 - 2 - -0.35978
53 - 2 - -0.35528
54 - 2 - -0.35291
55 - 2 - -0.34751
56 - 2 - -0.344
57 - 2 - -0.33471
58 - 2 - -0.32922
59 - 2 - -0.30577
60 - 2 - -0.27047
61 - 2 - -0.24279
62 - 2 - -0.23496
63 - 2 - -0.21495
64 - 2 - -0.197
65 - 0 - -0.04246
66 - 0 - 0.00505
67 - 0 - 0.01643
68 - 0 - 0.0193
69 - 0 - 0.05352
70 - 0 - 0.0683
71 - 0 - 0.08681
72 - 0 - 0.10809
73 - 0 - 0.11689
74 - 0 - 0.13089
75 - 0 - 0.13461
76 - 0 - 0.1424
77 - 0 - 0.14483
78 - 0 - 0.15261
79 - 0 - 0.15467
80 - 0 - 0.16229
81 - 0 - 0.17345
82 - 0 - 0.17977
83 - 0 - 0.18322
84 - 0 - 0.18908
85 - 0 - 0.1915
86 - 0 - 0.20606
87 - 0 - 0.20999
88 - 0 - 0.21483
89 - 0 - 0.24132
90 - 0 - 0.24744
91 - 0 - 0.26751
92 - 0 - 0.27864
93 - 0 - 0.31128
94 - 0 - 0.32051
95 - 0 - 0.33948
96 - 0 - 0.34279
97 - 0 - 0.34615
98 - 0 - 0.36163
99 - 0 - 0.37529
100 - 0 - 0.39386
101 - 0 - 0.4318
102 - 0 - 0.48402
103 - 0 - 0.48737
104 - 0 - 0.49325
105 - 0 - 0.50118
106 - 0 - 0.51122
107 - 0 - 0.51386
108 - 0 - 0.52457
109 - 0 - 0.53355
110 - 0 - 0.53677
111 - 0 - 0.54087
112 - 0 - 0.55099
113 - 0 - 0.56168
114 - 0 - 0.56436
115 - 0 - 0.57424
116 - 0 - 0.5842
117 - 0 - 0.59028
118 - 0 - 0.60411
119 - 0 - 0.60631
120 - 0 - 0.6105
121 - 0 - 0.61168
122 - 0 - 0.61826
123 - 0 - 0.62663
124 - 0 - 0.63552
125 - 0 - 0.64028
126 - 0 - 0.6506
127 - 0 - 0.65298
128 - 0 - 0.65893
129 - 0 - 0.67155
130 - 0 - 0.6958
131 - 0 - 0.70833
132 - 0 - 0.7109
133 - 0 - 0.71789
134 - 0 - 0.73417
135 - 0 - 0.74471
136 - 0 - 0.747
137 - 0 - 0.75809
138 - 0 - 0.79328
139 - 0 - 0.79824
140 - 0 - 0.81138
141 - 0 - 0.81542
142 - 0 - 0.82749
143 - 0 - 0.84248
144 - 0 - 0.84472
145 - 0 - 0.85209
146 - 0 - 0.86007
147 - 0 - 0.86562
148 - 0 - 0.87036
149 - 0 - 0.87667
150 - 0 - 0.88194
151 - 0 - 0.89481
152 - 0 - 0.89841
153 - 0 - 0.91318
154 - 0 - 0.9145
155 - 0 - 0.92213
156 - 0 - 0.92799
157 - 0 - 0.94772
158 - 0 - 0.96142
159 - 0 - 0.96433
160 - 0 - 0.96881
161 - 0 - 0.98889
162 - 0 - 0.99502
163 - 0 - 1.00931
164 - 0 - 1.02706
165 - 0 - 1.03586
166 - 0 - 1.05471
167 - 0 - 1.06297
168 - 0 - 1.07217
169 - 0 - 1.08415
170 - 0 - 1.08786
171 - 0 - 1.12327
172 - 0 - 1.1414
173 - 0 - 1.16167
174 - 0 - 1.17108
175 - 0 - 1.1976
176 - 0 - 1.20453
177 - 0 - 1.21096
178 - 0 - 1.23016
179 - 0 - 1.2492
180 - 0 - 1.27483
181 - 0 - 1.28332
182 - 0 - 1.29979
183 - 0 - 1.32907
184 - 0 - 1.33847
185 - 0 - 1.36812
186 - 0 - 1.37735
187 - 0 - 1.39748
188 - 0 - 1.41083
189 - 0 - 1.42094
190 - 0 - 1.45046
191 - 0 - 1.46482
192 - 0 - 1.46639
193 - 0 - 1.47049
194 - 0 - 1.47179
195 - 0 - 1.48392
196 - 0 - 1.49996
197 - 0 - 1.50353
198 - 0 - 1.50738
199 - 0 - 1.52976
200 - 0 - 1.54727
201 - 0 - 1.61931
202 - 0 - 1.63259
203 - 0 - 1.66699
204 - 0 - 1.7262
205 - 0 - 1.74354
206 - 0 - 1.75375
207 - 0 - 1.76374
208 - 0 - 1.78527
209 - 0 - 1.81104
210 - 0 - 1.82053
211 - 0 - 1.82516
212 - 0 - 1.84199
213 - 0 - 1.85184
214 - 0 - 1.87556
215 - 0 - 1.88293
216 - 0 - 1.89989
217 - 0 - 1.91752
218 - 0 - 1.92024
219 - 0 - 1.9285
220 - 0 - 1.94066
221 - 0 - 1.94865
222 - 0 - 1.97722
223 - 0 - 1.98443
224 - 0 - 1.99741
225 - 0 - 2.00703
226 - 0 - 2.025
227 - 0 - 2.04934
228 - 0 - 2.06361
229 - 0 - 2.06998
230 - 0 - 2.08338
231 - 0 - 2.10369
232 - 0 - 2.12394
233 - 0 - 2.13805
234 - 0 - 2.14832
235 - 0 - 2.16986
236 - 0 - 2.17418
237 - 0 - 2.20836
238 - 0 - 2.22084
239 - 0 - 2.23422
240 - 0 - 2.23906
241 - 0 - 2.254
242 - 0 - 2.27187
243 - 0 - 2.28477
244 - 0 - 2.29551
245 - 0 - 2.32488
246 - 0 - 2.32526
247 - 0 - 2.33312
248 - 0 - 2.34448
249 - 0 - 2.35889
250 - 0 - 2.37726
251 - 0 - 2.38764
252 - 0 - 2.42331
253 - 0 - 2.43606
254 - 0 - 2.46865
255 - 0 - 2.50146
256 - 0 - 2.50711
257 - 0 - 2.54259
258 - 0 - 2.57941
259 - 0 - 2.61042
260 - 0 - 2.62283
261 - 0 - 2.63364
262 - 0 - 2.66216
263 - 0 - 2.66843
264 - 0 - 2.67643
265 - 0 - 2.6861
266 - 0 - 2.69924
267 - 0 - 2.75406
268 - 0 - 2.77998
269 - 0 - 2.80988
270 - 0 - 2.81301
271 - 0 - 2.8206
272 - 0 - 2.84735
273 - 0 - 2.878
274 - 0 - 2.90171
275 - 0 - 2.92672
276 - 0 - 3.01347
277 - 0 - 3.05221
278 - 0 - 3.10593
279 - 0 - 3.19551
280 - 0 - 3.2731
281 - 0 - 3.42558
282 - 0 - 3.44517
283 - 0 - 3.95096
284 - 0 - 4.08324
285 - 0 - 4.08759
286 - 0 - 4.10052
287 - 0 - 4.13607
288 - 0 - 4.1456
289 - 0 - 4.17972
290 - 0 - 4.1941
291 - 0 - 4.19964
292 - 0 - 4.26312
293 - 0 - 4.2876
294 - 0 - 4.3282
295 - 0 - 4.36398
296 - 0 - 4.42093
297 - 0 - 4.47377
298 - 0 - 4.58041
299 - 0 - 4.74161
300 - 0 - 4.94807
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.31085  
2 O -0.55219  
3 C 0.24761  
4 C -0.29324  
5 C -0.24639  
6 C -0.20641  
7 C -0.17329  
8 C 0.32709  
9 O -0.68930  
10 H 0.50650  
11 C 0.11631  
12 N -0.42426  
13 C 0.11468  
14 C -0.24994  
15 C -0.22292  
16 C -0.05437  
17 C -0.22427  
18 C -0.24539  
19 H 0.24186  
20 H 0.23144  
21 C -0.68545  
22 H 0.23622  
23 H 0.23572  
24 H 0.24141  
25 H 0.23117  
26 H 0.24090  
27 H 0.22728  
28 H 0.25410  
29 H 0.24095  
30 H 0.24034  
31 H 0.23028  
32 H 0.20722  
33 H 0.20718  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999439001 - -10.147796245
2 C1 Val(2S) 1.100366095 - -0.295070920
3 C1 Ryd(3S) 0.001505625 - 1.129016639
4 C1 Ryd(4S) 0.000027057 - 4.172063746
5 C1 Val(2p) 1.008120698 - -0.105455551
6 C1 Ryd(3p) 0.002223926 - 0.688784237
7 C1 Val(2p) 0.959486484 - -0.095738147
8 C1 Ryd(3p) 0.002962531 - 0.542422007
9 C1 Val(2p) 1.229512324 - -0.116472543
10 C1 Ryd(3p) 0.000721318 - 0.594110707
11 C1 Ryd(3d) 0.001754532 - 2.150361656
12 C1 Ryd(3d) 0.000901608 - 1.885947281
13 C1 Ryd(3d) 0.001331677 - 2.040745818
14 C1 Ryd(3d) 0.001313209 - 2.009174205
15 C1 Ryd(3d) 0.001182757 - 2.084548156
16 O2 Cor(1S) 1.999737278 - -18.994473248
17 O2 Val(2S) 1.589225979 - -0.881787325
18 O2 Ryd(3S) 0.000919894 - 2.126025990
19 O2 Ryd(4S) 0.000062271 - 3.549235329
20 O2 Val(2p) 1.427429886 - -0.320269920
21 O2 Ryd(3p) 0.001087087 - 1.308529103
22 O2 Val(2p) 1.694644201 - -0.340195363
23 O2 Ryd(3p) 0.002124181 - 1.325475846
24 O2 Val(2p) 1.829767375 - -0.328606781
25 O2 Ryd(3p) 0.002450245 - 1.061697924
26 O2 Ryd(3d) 0.001107135 - 2.408478620
27 O2 Ryd(3d) 0.000608998 - 2.175709858
28 O2 Ryd(3d) 0.001078743 - 1.964249671
29 O2 Ryd(3d) 0.000981011 - 2.415248261
30 O2 Ryd(3d) 0.000961831 - 2.139478924
31 C3 Cor(1S) 1.998720915 - -10.118587134
32 C3 Val(2S) 0.831520738 - -0.148098713
33 C3 Ryd(3S) 0.001441745 - 1.151079553
34 C3 Ryd(4S) 0.000176512 - 3.952245709
35 C3 Val(2p) 0.788584724 - -0.039712855
36 C3 Ryd(3p) 0.005722254 - 0.996436592
37 C3 Val(2p) 1.088379000 - -0.069660918
38 C3 Ryd(3p) 0.005159984 - 0.963927307
39 C3 Val(2p) 1.024879283 - -0.110773335
40 C3 Ryd(3p) 0.001823284 - 0.706934021
41 C3 Ryd(3d) 0.001376747 - 2.445518593
42 C3 Ryd(3d) 0.001713599 - 2.093301591
43 C3 Ryd(3d) 0.000582856 - 2.122383195
44 C3 Ryd(3d) 0.001369076 - 2.344449180
45 C3 Ryd(3d) 0.000941906 - 2.207128346
46 C4 Cor(1S) 1.999020660 - -10.052823861
47 C4 Val(2S) 0.957718117 - -0.175573129
48 C4 Ryd(3S) 0.000596551 - 1.250478333
49 C4 Ryd(4S) 0.000054021 - 3.968537123
50 C4 Val(2p) 1.123780724 - -0.063104966
51 C4 Ryd(3p) 0.003708612 - 0.914266738
52 C4 Val(2p) 1.146854568 - -0.066826330
53 C4 Ryd(3p) 0.003541603 - 0.992862701
54 C4 Val(2p) 1.053818088 - -0.104582114
55 C4 Ryd(3p) 0.001355838 - 0.653378772
56 C4 Ryd(3d) 0.000845984 - 2.305618969
57 C4 Ryd(3d) 0.000419137 - 2.066965305
58 C4 Ryd(3d) 0.000475552 - 2.059837431
59 C4 Ryd(3d) 0.000479369 - 2.341039514
60 C4 Ryd(3d) 0.000572575 - 2.137470030
61 C5 Cor(1S) 1.999106637 - -10.043878717
62 C5 Val(2S) 0.953008441 - -0.163322466
63 C5 Ryd(3S) 0.000633238 - 1.339505619
64 C5 Ryd(4S) 0.000028158 - 3.903239814
65 C5 Val(2p) 1.063103744 - -0.039156235
66 C5 Ryd(3p) 0.004374526 - 0.754628020
67 C5 Val(2p) 1.160975318 - -0.054412383
68 C5 Ryd(3p) 0.004901336 - 1.005991441
69 C5 Val(2p) 1.055892583 - -0.092860538
70 C5 Ryd(3p) 0.001572065 - 0.710802487
71 C5 Ryd(3d) 0.000620968 - 2.331113253
72 C5 Ryd(3d) 0.000538350 - 2.076408945
73 C5 Ryd(3d) 0.000553196 - 2.001305546
74 C5 Ryd(3d) 0.000713428 - 2.315647688
75 C5 Ryd(3d) 0.000366816 - 2.115668326
76 C6 Cor(1S) 1.999068149 - -10.039965626
77 C6 Val(2S) 0.949218874 - -0.154734591
78 C6 Ryd(3S) 0.000635689 - 1.266193510
79 C6 Ryd(4S) 0.000040249 - 4.004484657
80 C6 Val(2p) 1.189526331 - -0.054626606
81 C6 Ryd(3p) 0.004418795 - 1.151206697
82 C6 Val(2p) 1.040751815 - -0.033657524
83 C6 Ryd(3p) 0.003481117 - 0.763037609
84 C6 Val(2p) 1.015089829 - -0.086907708
85 C6 Ryd(3p) 0.001375019 - 0.723159403
86 C6 Ryd(3d) 0.000556262 - 2.382484026
87 C6 Ryd(3d) 0.000520707 - 1.993494546
88 C6 Ryd(3d) 0.000545992 - 2.150467062
89 C6 Ryd(3d) 0.000776310 - 2.310423543
90 C6 Ryd(3d) 0.000404824 - 2.133096641
91 C7 Cor(1S) 1.998933851 - -10.049550509
92 C7 Val(2S) 0.897852914 - -0.143972000
93 C7 Ryd(3S) 0.000877327 - 1.064687466
94 C7 Ryd(4S) 0.000068544 - 4.196501416
95 C7 Val(2p) 1.082381194 - -0.062405385
96 C7 Ryd(3p) 0.004777227 - 1.142419205
97 C7 Val(2p) 1.100962461 - -0.059124462
98 C7 Ryd(3p) 0.004328643 - 1.145901024
99 C7 Val(2p) 1.079235669 - -0.096100314
100 C7 Ryd(3p) 0.001106856 - 0.763421794
101 C7 Ryd(3d) 0.000583088 - 2.399268046
102 C7 Ryd(3d) 0.000554255 - 2.105066627
103 C7 Ryd(3d) 0.000439995 - 2.123580949
104 C7 Ryd(3d) 0.000735330 - 2.435799837
105 C7 Ryd(3d) 0.000456091 - 2.211367478
106 C8 Cor(1S) 1.998717026 - -10.119143737
107 C8 Val(2S) 0.825164762 - -0.141900994
108 C8 Ryd(3S) 0.001542230 - 1.255817380
109 C8 Ryd(4S) 0.000139470 - 3.896510736
110 C8 Val(2p) 1.027618354 - -0.054625058
111 C8 Ryd(3p) 0.003866033 - 0.935873470
112 C8 Val(2p) 0.841811782 - -0.046997775
113 C8 Ryd(3p) 0.008459705 - 0.968772021
114 C8 Val(2p) 0.957651440 - -0.105151880
115 C8 Ryd(3p) 0.001557580 - 0.702079930
116 C8 Ryd(3d) 0.001429223 - 2.413740750
117 C8 Ryd(3d) 0.000852474 - 2.091934756
118 C8 Ryd(3d) 0.001555179 - 2.097982403
119 C8 Ryd(3d) 0.001389276 - 2.367173630
120 C8 Ryd(3d) 0.001153824 - 2.213193606
121 O9 Cor(1S) 1.999779151 - -18.980316203
122 O9 Val(2S) 1.657088996 - -0.898204050
123 O9 Ryd(3S) 0.000334228 - 2.270036222
124 O9 Ryd(4S) 0.000059871 - 3.447541046
125 O9 Val(2p) 1.563364266 - -0.309446585
126 O9 Ryd(3p) 0.001264140 - 1.309226266
127 O9 Val(2p) 1.663381304 - -0.327097715
128 O9 Ryd(3p) 0.001785928 - 1.108350404
129 O9 Val(2p) 1.794278528 - -0.313667124
130 O9 Ryd(3p) 0.001622999 - 1.001173834
131 O9 Ryd(3d) 0.001380418 - 2.307264790
132 O9 Ryd(3d) 0.000625184 - 1.926330216
133 O9 Ryd(3d) 0.001681888 - 2.173554649
134 O9 Ryd(3d) 0.001683904 - 2.339866849
135 O9 Ryd(3d) 0.000964517 - 2.132712095
136 H10 Val(1S) 0.491202832 - 0.135844360
137 H10 Ryd(2S) 0.002300441 - 0.643359638
138 C11 Cor(1S) 1.999222252 - -10.092822941
139 C11 Val(2S) 0.919876243 - -0.158847667
140 C11 Ryd(3S) 0.002420271 - 1.172059983
141 C11 Ryd(4S) 0.000095981 - 3.823866677
142 C11 Val(2p) 0.964484433 - 0.000071657
143 C11 Ryd(3p) 0.009468862 - 0.826228235
144 C11 Val(2p) 1.113187660 - -0.037463689
145 C11 Ryd(3p) 0.005679289 - 0.878243291
146 C11 Val(2p) 0.863373982 - -0.104294982
147 C11 Ryd(3p) 0.001557605 - 0.615786252
148 C11 Ryd(3d) 0.001944644 - 2.573967186
149 C11 Ryd(3d) 0.000998856 - 2.169045312
150 C11 Ryd(3d) 0.000248756 - 1.896295702
151 C11 Ryd(3d) 0.000761707 - 2.489818422
152 C11 Ryd(3d) 0.000364509 - 2.314296656
153 N12 Cor(1S) 1.999362217 - -14.130456196
154 N12 Val(2S) 1.335977035 - -0.481922067
155 N12 Ryd(3S) 0.001166936 - 1.639484796
156 N12 Ryd(4S) 0.000014313 - 4.015499057
157 N12 Val(2p) 1.286055394 - -0.157693856
158 N12 Ryd(3p) 0.002971566 - 1.109945598
159 N12 Val(2p) 1.591354525 - -0.184659520
160 N12 Ryd(3p) 0.005671936 - 0.958920285
161 N12 Val(2p) 1.189332215 - -0.163117700
162 N12 Ryd(3p) 0.002583680 - 0.898521715
163 N12 Ryd(3d) 0.002527829 - 2.185470709
164 N12 Ryd(3d) 0.001486723 - 1.871712469
165 N12 Ryd(3d) 0.001308906 - 1.923140563
166 N12 Ryd(3d) 0.002718922 - 2.231387629
167 N12 Ryd(3d) 0.001722877 - 2.078727427
168 C13 Cor(1S) 1.998924330 - -10.063724071
169 C13 Val(2S) 0.851111261 - -0.113880657
170 C13 Ryd(3S) 0.001359216 - 1.166338092
171 C13 Ryd(4S) 0.000105741 - 4.190406751
172 C13 Val(2p) 0.987860380 - -0.044303706
173 C13 Ryd(3p) 0.005764831 - 1.016265304
174 C13 Val(2p) 0.949828251 - -0.040750641
175 C13 Ryd(3p) 0.005385510 - 0.890812258
176 C13 Val(2p) 1.077519026 - -0.047970883
177 C13 Ryd(3p) 0.003300605 - 0.910209731
178 C13 Ryd(3d) 0.000638336 - 2.498703443
179 C13 Ryd(3d) 0.000813852 - 2.353251404
180 C13 Ryd(3d) 0.000725785 - 2.334024956
181 C13 Ryd(3d) 0.001287104 - 2.226159993
182 C13 Ryd(3d) 0.000693964 - 2.259254848
183 C14 Cor(1S) 1.999004709 - -10.026116322
184 C14 Val(2S) 0.955243435 - -0.147615183
185 C14 Ryd(3S) 0.000838773 - 1.179062925
186 C14 Ryd(4S) 0.000053879 - 4.141506566
187 C14 Val(2p) 1.122537794 - -0.051915968
188 C14 Ryd(3p) 0.003359880 - 0.941325778
189 C14 Val(2p) 1.033748070 - -0.054290437
190 C14 Ryd(3p) 0.002238567 - 0.704140066
191 C14 Val(2p) 1.126259780 - -0.044781913
192 C14 Ryd(3p) 0.003904152 - 0.929304743
193 C14 Ryd(3d) 0.000417173 - 2.318608731
194 C14 Ryd(3d) 0.000781369 - 2.233483752
195 C14 Ryd(3d) 0.000468039 - 2.274261042
196 C14 Ryd(3d) 0.000568669 - 2.022861730
197 C14 Ryd(3d) 0.000511370 - 2.165343995
198 C15 Cor(1S) 1.999029224 - -10.026044375
199 C15 Val(2S) 0.949134913 - -0.143573245
200 C15 Ryd(3S) 0.000577749 - 1.283042737
201 C15 Ryd(4S) 0.000047531 - 3.980727419
202 C15 Val(2p) 1.047325657 - -0.039310270
203 C15 Ryd(3p) 0.002742223 - 0.709812952
204 C15 Val(2p) 1.076001790 - -0.059796037
205 C15 Ryd(3p) 0.002468469 - 0.832861575
206 C15 Val(2p) 1.138652849 - -0.046418210
207 C15 Ryd(3p) 0.004098484 - 1.002016602
208 C15 Ryd(3d) 0.000456383 - 2.331394664
209 C15 Ryd(3d) 0.000488107 - 2.274737264
210 C15 Ryd(3d) 0.000755218 - 2.153494321
211 C15 Ryd(3d) 0.000565741 - 2.059487441
212 C15 Ryd(3d) 0.000571601 - 2.125822204
213 C16 Cor(1S) 1.999025092 - -10.032622197
214 C16 Val(2S) 0.882924439 - -0.125993525
215 C16 Ryd(3S) 0.000412597 - 1.044747798
216 C16 Ryd(4S) 0.000052442 - 4.226953938
217 C16 Val(2p) 1.050477099 - -0.044111055
218 C16 Ryd(3p) 0.003613120 - 1.006794984
219 C16 Val(2p) 1.038099236 - -0.054787313
220 C16 Ryd(3p) 0.003280073 - 0.938591212
221 C16 Val(2p) 1.069926514 - -0.036832923
222 C16 Ryd(3p) 0.003681887 - 0.865654756
223 C16 Ryd(3d) 0.000506237 - 2.260622578
224 C16 Ryd(3d) 0.000616632 - 2.322950003
225 C16 Ryd(3d) 0.000582627 - 2.287739911
226 C16 Ryd(3d) 0.000607274 - 2.054509368
227 C16 Ryd(3d) 0.000563396 - 2.202243763
228 C17 Cor(1S) 1.999029502 - -10.026422792
229 C17 Val(2S) 0.949735760 - -0.144062188
230 C17 Ryd(3S) 0.000550215 - 1.274232417
231 C17 Ryd(4S) 0.000049637 - 3.989323491
232 C17 Val(2p) 1.107498106 - -0.051142358
233 C17 Ryd(3p) 0.003279761 - 0.924541193
234 C17 Val(2p) 1.037182842 - -0.051902613
235 C17 Ryd(3p) 0.002184443 - 0.701821572
236 C17 Val(2p) 1.118154671 - -0.043404328
237 C17 Ryd(3p) 0.003767365 - 0.917863590
238 C17 Ryd(3d) 0.000430744 - 2.308520163
239 C17 Ryd(3d) 0.000841925 - 2.203610637
240 C17 Ryd(3d) 0.000431276 - 2.269027027
241 C17 Ryd(3d) 0.000608581 - 2.022442714
242 C17 Ryd(3d) 0.000524134 - 2.144329029
243 C18 Cor(1S) 1.999008625 - -10.025234140
244 C18 Val(2S) 0.954556700 - -0.146937189
245 C18 Ryd(3S) 0.000718534 - 1.234765633
246 C18 Ryd(4S) 0.000047841 - 4.077225834
247 C18 Val(2p) 1.042934647 - -0.040577432
248 C18 Ryd(3p) 0.003751812 - 0.714223189
249 C18 Val(2p) 1.093194850 - -0.058360129
250 C18 Ryd(3p) 0.002536139 - 0.854799291
251 C18 Val(2p) 1.141741056 - -0.049337371
252 C18 Ryd(3p) 0.004175688 - 0.988321858
253 C18 Ryd(3d) 0.000423587 - 2.343020627
254 C18 Ryd(3d) 0.000511011 - 2.283776670
255 C18 Ryd(3d) 0.000684105 - 2.190711550
256 C18 Ryd(3d) 0.000556557 - 2.071029212
257 C18 Ryd(3d) 0.000551128 - 2.112185040
258 H19 Val(1S) 0.756864013 - 0.109962010
259 H19 Ryd(2S) 0.001277872 - 0.578777352
260 H20 Val(1S) 0.767508620 - 0.100796218
261 H20 Ryd(2S) 0.001047458 - 0.584508169
262 C21 Cor(1S) 1.999393268 - -10.043745801
263 C21 Val(2S) 1.095017296 - -0.243735948
264 C21 Ryd(3S) 0.000190983 - 1.359833695
265 C21 Ryd(4S) 0.000007289 - 4.170010036
266 C21 Val(2p) 1.160457673 - -0.068830053
267 C21 Ryd(3p) 0.000897990 - 0.574734586
268 C21 Val(2p) 1.176701452 - -0.070479901
269 C21 Ryd(3p) 0.000721976 - 0.614166522
270 C21 Val(2p) 1.246660561 - -0.078251398
271 C21 Ryd(3p) 0.002091255 - 0.662360511
272 C21 Ryd(3d) 0.000790268 - 2.233853918
273 C21 Ryd(3d) 0.000644876 - 2.087481570
274 C21 Ryd(3d) 0.000845597 - 2.146780607
275 C21 Ryd(3d) 0.000524898 - 1.931117871
276 C21 Ryd(3d) 0.000508676 - 2.045407859
277 H22 Val(1S) 0.762865550 - 0.090129298
278 H22 Ryd(2S) 0.000917979 - 0.662207560
279 H23 Val(1S) 0.763368648 - 0.090232579
280 H23 Ryd(2S) 0.000909761 - 0.663141444
281 H24 Val(1S) 0.757533056 - 0.090443725
282 H24 Ryd(2S) 0.001061301 - 0.656864835
283 H25 Val(1S) 0.767744617 - 0.100518791
284 H25 Ryd(2S) 0.001082088 - 0.585865112
285 H26 Val(1S) 0.758088096 - 0.107960033
286 H26 Ryd(2S) 0.001012941 - 0.593205225
287 H27 Val(1S) 0.770845311 - 0.096294573
288 H27 Ryd(2S) 0.001873041 - 0.637026256
289 H28 Val(1S) 0.744859326 - 0.114636087
290 H28 Ryd(2S) 0.001040276 - 0.693580845
291 H29 Val(1S) 0.758268972 - 0.097571617
292 H29 Ryd(2S) 0.000781088 - 0.567010693
293 H30 Val(1S) 0.758815602 - 0.079203598
294 H30 Ryd(2S) 0.000845552 - 0.615449731
295 H31 Val(1S) 0.769216609 - 0.062243748
296 H31 Ryd(2S) 0.000507927 - 0.582351561
297 H32 Val(1S) 0.791054009 - 0.042963419
298 H32 Ryd(2S) 0.001728891 - 0.634908896
299 H33 Val(1S) 0.791079556 - 0.042829866
300 H33 Ryd(2S) 0.001739828 - 0.634198293

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(20.67%)p3.83(79.06%)d0.01(0.27%) 0.628736798 - -0.077302161
2 BD(1)O2(C1) 2s(29.12%)p2.43(70.83%)d0.00(0.06%) 1.372433439 - -0.483235948
3 BD(1)C1(H31) 1s(26.20%)p2.81(73.73%)d0.00(0.07%) 1.228869155 - -0.162344818
4 BD(1)H31(C1) 31s(100.00%) 0.769216170 - 0.062679431
5 BD(1)C1(H32) 1s(26.61%)p2.75(73.31%)d0.00(0.07%) 1.223872205 - -0.169827421
6 BD(1)H32(C1) 32s(100.00%) 0.791038749 - 0.045470268
7 BD(1)C1(H33) 1s(26.61%)p2.75(73.32%)d0.00(0.07%) 1.223947422 - -0.169909132
8 BD(1)H33(C1) 33s(100.00%) 0.791064080 - 0.045353108
9 BD(1)O2(C3) 2s(32.63%)p2.06(67.30%)d0.00(0.07%) 1.355477609 - -0.489805158
10 BD(1)C3(O2) 3s(24.32%)p3.10(75.47%)d0.01(0.21%) 0.664094269 - -0.058097158
11 BD(1)C3(C4) 3s(40.25%)p1.48(59.72%)d0.00(0.03%) 1.013290570 - -0.081110258
12 BD(1)C4(C3) 4s(34.00%)p1.94(65.95%)d0.00(0.05%) 0.991220467 - -0.066342388
13 BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.050277176 - -0.125406587
14 BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.050186752 - -0.115107401
15 BD(1)C3(C8) 3s(35.27%)p1.83(64.68%)d0.00(0.05%) 1.009942456 - -0.088983502
16 BD(1)C8(C3) 8s(36.37%)p1.75(63.59%)d0.00(0.04%) 0.999301932 - -0.087271170
17 BD(1)C4(C5) 4s(36.03%)p1.77(63.94%)d0.00(0.03%) 1.012259386 - -0.062314928
18 BD(1)C5(C4) 5s(34.34%)p1.91(65.61%)d0.00(0.04%) 0.977231073 - -0.050171228
19 BD(1)C4(H30) 4s(29.93%)p2.34(70.02%)d0.00(0.05%) 1.232355890 - -0.148967403
20 BD(1)H30(C4) 30s(100.00%) 0.758814488 - 0.079865204
21 BD(1)C5(C6) 5s(35.80%)p1.79(64.16%)d0.00(0.04%) 0.995442961 - -0.044032434
22 BD(1)C6(C5) 6s(35.88%)p1.79(64.08%)d0.00(0.04%) 0.998268181 - -0.044021056
23 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.029920720 - -0.102440413
24 BD(2)C6(C5) 6s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.986583790 - -0.097650142
25 BD(1)C5(H29) 5s(29.82%)p2.35(70.13%)d0.00(0.05%) 1.235090752 - -0.135052128
26 BD(1)H29(C5) 29s(100.00%) 0.758267743 - 0.098257836
27 BD(1)C6(C7) 6s(33.93%)p1.95(66.03%)d0.00(0.04%) 0.967140800 - -0.040463755
28 BD(1)C7(C6) 7s(35.33%)p1.83(64.64%)d0.00(0.03%) 1.025531754 - -0.070669096
29 BD(1)C6(H28) 6s(30.15%)p2.31(69.80%)d0.00(0.05%) 1.246467606 - -0.130467092
30 BD(1)H28(C6) 28s(100.00%) 0.744856969 - 0.115621848
31 BD(1)C7(C8) 7s(32.94%)p2.03(67.02%)d0.00(0.04%) 1.005351371 - -0.072185747
32 BD(1)C8(C7) 8s(38.60%)p1.59(61.37%)d0.00(0.03%) 0.992529782 - -0.065375932
33 BD(2)C7(C8) 7s(0.02%)p99.99(99.96%)d1.87(0.03%) 1.073536740 - -0.103412466
34 BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.987940231 - -0.118195513
35 BD(1)C7(C11) 7s(31.68%)p2.16(68.29%)d0.00(0.04%) 1.057601217 - -0.106951888
36 BD(1)C11(C7) 11s(36.24%)p1.76(63.71%)d0.00(0.05%) 0.966560008 - -0.075909832
37 BD(1)C8(O9) 8s(24.85%)p3.02(74.94%)d0.01(0.20%) 0.677157941 - -0.065270631
38 BD(1)O9(C8) 9s(33.74%)p1.96(66.18%)d0.00(0.08%) 1.334083701 - -0.480679973
39 BD(1)O9(H10) 9s(21.94%)p3.55(77.95%)d0.00(0.10%) 1.514853966 - -0.457837479
40 BD(1)H10(O9) 10s(100.00%) 0.491145797 - 0.142777043
41 BD(1)C11(N12) 11s(34.30%)p1.91(65.64%)d0.00(0.05%) 0.808953962 - 0.033682244
42 BD(1)N12(C11) 12s(39.96%)p1.50(59.86%)d0.00(0.18%) 1.191262895 - -0.255283171
43 BD(2)C11(N12) 11s(0.11%)p99.99(99.79%)d0.89(0.10%) 0.862474413 - -0.102114244
44 BD(2)N12(C11) 12s(0.21%)p99.99(99.57%)d1.08(0.22%) 1.190780968 - -0.163701091
45 BD(1)C11(H27) 11s(29.28%)p2.41(70.65%)d0.00(0.07%) 1.230434273 - -0.128413111
46 BD(1)H27(C11) 27s(100.00%) 0.770821939 - 0.099325032
47 BD(1)N12(C13) 12s(33.07%)p2.02(66.79%)d0.00(0.14%) 1.176890475 - -0.248559430
48 BD(1)C13(N12) 13s(28.36%)p2.52(71.58%)d0.00(0.06%) 0.833848250 - -0.035164030
49 BD(1)C13(C14) 13s(36.07%)p1.77(63.90%)d0.00(0.04%) 1.015958680 - -0.056423198
50 BD(1)C14(C13) 14s(34.40%)p1.91(65.56%)d0.00(0.04%) 0.983971426 - -0.037099691
51 BD(2)C13(C14) 13s(0.03%)p99.99(99.93%)d1.46(0.04%) 1.003780101 - -0.090452142
52 BD(2)C14(C13) 14s(0.03%)p99.99(99.93%)d1.35(0.04%) 1.026462035 - -0.088847301
53 BD(1)C13(C18) 13s(35.44%)p1.82(64.53%)d0.00(0.04%) 1.016092826 - -0.054481145
54 BD(1)C18(C13) 18s(34.48%)p1.90(65.48%)d0.00(0.04%) 0.979891247 - -0.035632101
55 BD(1)C14(C15) 14s(35.89%)p1.79(64.07%)d0.00(0.04%) 0.996322736 - -0.032658712
56 BD(1)C15(C14) 15s(35.52%)p1.81(64.44%)d0.00(0.04%) 0.994381640 - -0.034348694
57 BD(1)C14(H26) 14s(29.64%)p2.37(70.31%)d0.00(0.05%) 1.234935696 - -0.122883080
58 BD(1)H26(C14) 26s(100.00%) 0.758085903 - 0.108870210
59 BD(1)C15(C16) 15s(35.54%)p1.81(64.42%)d0.00(0.04%) 0.988391098 - -0.029387397
60 BD(1)C16(C15) 16s(34.21%)p1.92(65.75%)d0.00(0.04%) 1.010021815 - -0.041939708
61 BD(2)C15(C16) 15s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.005350339 - -0.087417586
62 BD(2)C16(C15) 16s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.011078113 - -0.079618038
63 BD(1)C15(H25) 15s(28.90%)p2.46(71.05%)d0.00(0.05%) 1.226755495 - -0.121058478
64 BD(1)H25(C15) 25s(100.00%) 0.767742035 - 0.101493600
65 BD(1)C16(C17) 16s(34.15%)p1.93(65.81%)d0.00(0.04%) 1.010035381 - -0.042578778
66 BD(1)C17(C16) 17s(35.51%)p1.82(64.45%)d0.00(0.04%) 0.988500746 - -0.029963280
67 BD(1)C16(C21) 16s(31.59%)p2.16(68.38%)d0.00(0.03%) 1.012221183 - -0.089858327
68 BD(1)C21(C16) 21s(28.77%)p2.47(71.18%)d0.00(0.05%) 0.987541739 - -0.077415039
69 BD(1)C17(C18) 17s(35.53%)p1.81(64.43%)d0.00(0.04%) 0.995270842 - -0.034622673
70 BD(1)C18(C17) 18s(35.81%)p1.79(64.15%)d0.00(0.04%) 0.995316523 - -0.032045620
71 BD(2)C17(C18) 17s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.005514032 - -0.088132613
72 BD(2)C18(C17) 18s(0.01%)p99.99(99.95%)d3.43(0.04%) 1.024965330 - -0.088584155
73 BD(1)C17(H20) 17s(28.92%)p2.46(71.03%)d0.00(0.05%) 1.227061552 - -0.121210503
74 BD(1)H20(C17) 20s(100.00%) 0.767506223 - 0.101735528
75 BD(1)C18(H19) 18s(29.66%)p2.37(70.29%)d0.00(0.05%) 1.236395752 - -0.121845873
76 BD(1)H19(C18) 19s(100.00%) 0.756861006 - 0.111026161
77 BD(1)C21(H22) 21s(23.84%)p3.19(76.10%)d0.00(0.06%) 1.231122995 - -0.122255020
78 BD(1)H22(C21) 22s(100.00%) 0.762865219 - 0.090510408
79 BD(1)C21(H23) 21s(23.87%)p3.19(76.07%)d0.00(0.06%) 1.230958869 - -0.122103086
80 BD(1)H23(C21) 23s(100.00%) 0.763368372 - 0.090580001
81 BD(1)C21(H24) 21s(23.50%)p3.25(76.44%)d0.00(0.06%) 1.232699532 - -0.123404414
82 BD(1)H24(C21) 24s(100.00%) 0.757531054 - 0.091387844
83 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999434951 - -10.147663844
84 CR(1)O2 s(100.00%) 1.999737347 - -18.994887664
85 CR(1)C3 s(100.00%) 1.998720209 - -10.119130230
86 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999022120 - -10.053338564
87 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999110825 - -10.044132218
88 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999071377 - -10.040251155
89 CR(1)C7 s(100.00%)p0.00(0.00%) 1.998933070 - -10.050001958
90 CR(1)C8 s(100.00%)p0.00(0.00%) 1.998721963 - -10.119482216
91 CR(1)O9 s(100.00%) 1.999779656 - -18.980739602
92 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999223467 - -10.093122258
93 CR(1)N12 s(100.00%)p0.00(0.00%) 1.999361996 - -14.130722516
94 CR(1)C13 s(100.00%)p0.00(0.00%) 1.998919960 - -10.064099552
95 CR(1)C14 s(100.00%)p0.00(0.00%) 1.999007925 - -10.026493393
96 CR(1)C15 s(100.00%)p0.00(0.00%) 1.999033488 - -10.026397275
97 CR(1)C16 s(100.00%) 1.999025250 - -10.032975403
98 CR(1)C17 s(100.00%)p0.00(0.00%) 1.999033665 - -10.026779209
99 CR(1)C18 s(100.00%)p0.00(0.00%) 1.999012154 - -10.025545353
100 CR(1)C21 s(100.00%)p0.00(0.00%) 1.999393755 - -10.043582065
101 LP(1)O2 s(38.23%)p1.61(61.73%)d0.00(0.05%) 1.954790497 - -0.567625279
102 LP(2)O2 s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.863175540 - -0.326449425
103 LP(1)O9 s(44.29%)p1.26(55.65%)d0.00(0.06%) 1.976296499 - -0.592718201
104 LP(2)O9 s(0.00%)p1.00(99.88%)d0.00(0.12%) 1.861075784 - -0.316084620
105 LP(1)N12 s(26.69%)p2.74(73.16%)d0.01(0.15%) 1.855862142 - -0.311694248
106 RY*(1)C1 s(19.54%)p2.67(52.16%)d1.45(28.30%) 0.002295864 - 1.150086674
107 RY*(2)C1 s(1.50%)p63.92(95.99%)d1.67(2.51%) 0.001568044 - 0.693591636
108 RY*(3)C1 s(0.00%)p1.00(1.51%)d65.38(98.49%) 0.001465173 - 1.955003438
109 RY*(4)C1 s(9.29%)p2.32(21.55%)d7.45(69.17%) 0.000351974 - 1.690506333
110 RY*(5)C1 s(0.10%)p99.99(93.76%)d62.36(6.14%) 0.000266570 - 0.622050521
111 RY*(6)C1 s(14.67%)p0.23(3.31%)d5.59(82.01%) 0.000029159 - 2.063523377
112 RY*(7)C1 s(2.09%)p1.36(2.86%)d45.37(95.05%) 0.000002875 - 1.949618377
113 RY*(8)C1 s(57.54%)p0.46(26.31%)d0.28(16.15%) 0.000003278 - 1.122499564
114 RY*(9)C1 s(95.15%)p0.01(1.18%)d0.04(3.67%) 0.000002030 - 4.007512732
115 RY*(10)C1 s(0.02%)p86.43(1.96%)d99.99(98.02%) 0.000003343 - 2.009295771
116 RY*(1)O2 s(21.42%)p3.22(68.88%)d0.45(9.70%) 0.002684155 - 1.199395171
117 RY*(2)O2 s(0.19%)p99.99(96.57%)d17.00(3.24%) 0.002577519 - 1.038835000
118 RY*(3)O2 s(17.72%)p4.13(73.11%)d0.52(9.17%) 0.000615593 - 1.683486752
119 RY*(4)O2 s(0.15%)p0.36(0.05%)d99.99(99.79%) 0.000273151 - 1.975974892
120 RY*(5)O2 s(49.64%)p0.39(19.46%)d0.62(30.90%) 0.000232872 - 2.332595828
121 RY*(6)O2 s(12.98%)p2.19(28.38%)d4.52(58.65%) 0.000081931 - 2.207582037
122 RY*(7)O2 s(95.66%)p0.01(0.58%)d0.04(3.76%) 0.000055332 - 3.599535299
123 RY*(8)O2 s(0.10%)p35.19(3.47%)d99.99(96.43%) 0.000016369 - 1.992633895
124 RY*(9)O2 s(1.85%)p3.52(6.51%)d49.57(91.65%) 0.000021809 - 2.250440273
125 RY*(10)O2 s(0.32%)p10.11(3.21%)d99.99(96.48%) 0.000012948 - 2.190321216
126 RY*(1)C3 s(2.55%)p37.70(96.17%)d0.50(1.28%) 0.006592215 - 0.988407829
127 RY*(2)C3 s(0.16%)p99.99(85.01%)d91.71(14.83%) 0.004255241 - 1.268914439
128 RY*(3)C3 s(0.00%)p1.00(0.93%)d99.99(99.06%) 0.002115878 - 1.939417295
129 RY*(4)C3 s(65.16%)p0.05(2.94%)d0.49(31.90%) 0.001275439 - 1.660023853
130 RY*(5)C3 s(0.03%)p99.99(9.44%)d99.99(90.53%) 0.000692406 - 1.798073336
131 RY*(6)C3 s(0.22%)p99.99(89.21%)d47.01(10.56%) 0.000480061 - 0.778775533
132 RY*(7)C3 s(39.10%)p0.02(0.80%)d1.54(60.10%) 0.000343296 - 2.014159489
133 RY*(8)C3 s(1.43%)p10.37(14.86%)d58.41(83.71%) 0.000197086 - 2.242947312
134 RY*(9)C3 s(83.86%)p0.01(0.63%)d0.18(15.50%) 0.000093862 - 3.858749227
135 RY*(10)C3 s(7.63%)p0.02(0.16%)d12.08(92.21%) 0.000022460 - 2.419830555
136 RY*(1)C4 s(0.06%)p99.99(92.33%)d99.99(7.62%) 0.003513794 - 1.284337442
137 RY*(2)C4 s(0.64%)p99.99(97.92%)d2.24(1.44%) 0.002769474 - 0.810430178
138 RY*(3)C4 s(0.01%)p1.00(36.99%)d1.70(63.00%) 0.000773712 - 1.452241052
139 RY*(4)C4 s(0.00%)p1.00(59.42%)d0.68(40.58%) 0.000624490 - 1.141462937
140 RY*(5)C4 s(94.06%)p0.01(0.95%)d0.05(4.98%) 0.000328875 - 1.166840038
141 RY*(6)C4 s(2.94%)p0.86(2.52%)d32.19(94.55%) 0.000066768 - 2.413616211
142 RY*(7)C4 s(70.48%)p0.01(0.73%)d0.41(28.79%) 0.000040432 - 3.597449665
143 RY*(8)C4 s(5.37%)p1.04(5.57%)d16.58(89.05%) 0.000039351 - 2.274705458
144 RY*(9)C4 s(0.05%)p79.60(3.60%)d99.99(96.35%) 0.000027349 - 1.776099132
145 RY*(10)C4 s(26.44%)p0.00(0.10%)d2.78(73.46%) 0.000012539 - 2.756433086
146 RY*(1)C5 s(0.45%)p99.99(92.71%)d15.28(6.84%) 0.004898875 - 1.277555020
147 RY*(2)C5 s(0.01%)p99.99(98.80%)d92.66(1.19%) 0.003023968 - 0.716458287
148 RY*(3)C5 s(0.00%)p1.00(36.37%)d1.75(63.63%) 0.000728229 - 1.459132039
149 RY*(4)C5 s(0.74%)p72.89(53.85%)d61.48(45.42%) 0.000514191 - 1.206656159
150 RY*(5)C5 s(96.46%)p0.01(0.61%)d0.03(2.93%) 0.000258005 - 1.314676975
151 RY*(6)C5 s(3.82%)p0.31(1.20%)d24.89(94.99%) 0.000098957 - 2.421078966
152 RY*(7)C5 s(41.57%)p0.02(0.67%)d1.39(57.76%) 0.000041664 - 3.108354370
153 RY*(8)C5 s(2.79%)p2.29(6.38%)d32.61(90.83%) 0.000009178 - 2.010157015
154 RY*(9)C5 s(11.50%)p0.65(7.51%)d7.04(81.00%) 0.000012849 - 2.152850106
155 RY*(10)C5 s(42.71%)p0.05(2.06%)d1.29(55.23%) 0.000006557 - 2.869590283
156 RY*(1)C6 s(0.14%)p99.99(92.70%)d49.56(7.16%) 0.004494044 - 1.318452015
157 RY*(2)C6 s(0.04%)p99.99(98.08%)d45.27(1.88%) 0.002580605 - 0.820789089
158 RY*(3)C6 s(0.28%)p99.99(41.81%)d99.99(57.91%) 0.000764539 - 1.400847990
159 RY*(4)C6 s(4.55%)p11.31(51.46%)d9.67(43.99%) 0.000571680 - 1.244462126
160 RY*(5)C6 s(90.64%)p0.02(1.48%)d0.09(7.88%) 0.000265830 - 1.232973248
161 RY*(6)C6 s(3.42%)p0.51(1.76%)d27.71(94.82%) 0.000088324 - 2.379830683
162 RY*(7)C6 s(50.60%)p0.01(0.57%)d0.97(48.83%) 0.000045257 - 3.284892962
163 RY*(8)C6 s(12.37%)p0.41(5.12%)d6.67(82.51%) 0.000026456 - 2.126486435
164 RY*(9)C6 s(6.04%)p1.13(6.82%)d14.43(87.14%) 0.000032091 - 2.221843505
165 RY*(10)C6 s(31.95%)p0.01(0.35%)d2.12(67.70%) 0.000009382 - 2.830430787
166 RY*(1)C7 s(0.66%)p99.99(94.05%)d8.05(5.29%) 0.004789910 - 1.333960270
167 RY*(2)C7 s(0.02%)p99.99(96.72%)d99.99(3.26%) 0.004569152 - 1.165512697
168 RY*(3)C7 s(45.57%)p1.16(52.88%)d0.03(1.55%) 0.000906429 - 0.909582959
169 RY*(4)C7 s(46.46%)p0.83(38.47%)d0.32(15.07%) 0.000807509 - 1.081626053
170 RY*(5)C7 s(3.25%)p0.42(1.35%)d29.34(95.40%) 0.000633910 - 1.898397572
171 RY*(6)C7 s(3.71%)p1.95(7.21%)d24.03(89.08%) 0.000331421 - 1.898116941
172 RY*(7)C7 s(1.98%)p1.83(3.64%)d47.56(94.38%) 0.000133737 - 2.416129637
173 RY*(8)C7 s(28.56%)p0.11(3.27%)d2.39(68.17%) 0.000082427 - 2.926724651
174 RY*(9)C7 s(45.17%)p0.05(2.36%)d1.16(52.47%) 0.000059261 - 3.219814242
175 RY*(10)C7 s(24.66%)p0.01(0.14%)d3.05(75.20%) 0.000025536 - 2.730217301
176 RY*(1)C8 s(2.62%)p36.43(95.40%)d0.76(1.98%) 0.007416013 - 0.968895008
177 RY*(2)C8 s(0.90%)p99.99(93.14%)d6.59(5.96%) 0.003979701 - 1.076309884
178 RY*(3)C8 s(0.02%)p99.99(3.95%)d99.99(96.02%) 0.002458316 - 1.891649195
179 RY*(4)C8 s(45.98%)p0.04(2.06%)d1.13(51.96%) 0.001474146 - 1.972185703
180 RY*(5)C8 s(0.07%)p28.62(2.08%)d99.99(97.85%) 0.000707782 - 1.894240840
181 RY*(6)C8 s(25.36%)p0.33(8.40%)d2.61(66.24%) 0.000527354 - 1.976386124
182 RY*(7)C8 s(2.47%)p36.85(90.94%)d2.67(6.59%) 0.000348279 - 0.777438429
183 RY*(8)C8 s(26.50%)p0.10(2.52%)d2.68(70.98%) 0.000219661 - 2.089478123
184 RY*(9)C8 s(91.90%)p0.02(1.41%)d0.07(6.69%) 0.000098736 - 3.874267365
185 RY*(10)C8 s(4.35%)p0.06(0.24%)d21.92(95.41%) 0.000026521 - 2.410004029
186 RY*(1)O9 s(0.02%)p99.99(91.01%)d99.99(8.97%) 0.001559224 - 1.026460220
187 RY*(2)O9 s(4.80%)p17.80(85.49%)d2.02(9.71%) 0.001269850 - 1.273104167
188 RY*(3)O9 s(44.76%)p1.10(49.29%)d0.13(5.94%) 0.000143522 - 1.702809141
189 RY*(4)O9 s(46.56%)p1.10(51.23%)d0.05(2.21%) 0.000089749 - 1.492811986
190 RY*(5)O9 s(4.93%)p1.98(9.76%)d17.30(85.31%) 0.000064534 - 2.136875303
191 RY*(6)O9 s(72.44%)p0.01(0.99%)d0.37(26.57%) 0.000028622 - 3.454818946
192 RY*(7)O9 s(3.46%)p1.10(3.82%)d26.76(92.71%) 0.000011673 - 1.922855643
193 RY*(8)O9 s(1.12%)p2.66(2.97%)d85.66(95.91%) 0.000016023 - 2.120290314
194 RY*(9)O9 s(7.08%)p0.14(1.03%)d12.97(91.89%) 0.000015452 - 2.626780157
195 RY*(10)O9 s(14.84%)p0.32(4.74%)d5.42(80.42%) 0.000007068 - 2.258578691
196 RY*(1)H10 s(100.00%) 0.002357476 - 0.636426955
197 RY*(1)C11 s(1.90%)p47.76(90.79%)d3.85(7.31%) 0.007940066 - 0.883595620
198 RY*(2)C11 s(2.27%)p40.06(91.12%)d2.90(6.60%) 0.004649980 - 1.061280241
199 RY*(3)C11 s(9.16%)p7.26(66.47%)d2.66(24.38%) 0.001795216 - 1.083911386
200 RY*(4)C11 s(27.15%)p0.12(3.39%)d2.56(69.46%) 0.000872505 - 1.878184561
201 RY*(5)C11 s(1.81%)p19.26(34.88%)d34.97(63.31%) 0.000432385 - 1.739243410
202 RY*(6)C11 s(56.68%)p0.12(6.79%)d0.64(36.53%) 0.000205487 - 1.482071129
203 RY*(7)C11 s(26.34%)p0.11(2.86%)d2.69(70.80%) 0.000072134 - 3.139069736
204 RY*(8)C11 s(52.81%)p0.04(2.10%)d0.85(45.08%) 0.000046960 - 3.075034620
205 RY*(9)C11 s(0.68%)p2.55(1.74%)d99.99(97.57%) 0.000012444 - 1.865843374
206 RY*(10)C11 s(21.26%)p0.00(0.06%)d3.70(78.68%) 0.000011750 - 2.523893218
207 RY*(1)N12 s(6.89%)p13.31(91.69%)d0.21(1.42%) 0.005195378 - 0.902296252
208 RY*(2)N12 s(0.27%)p99.99(96.61%)d11.57(3.12%) 0.002916121 - 1.008407399
209 RY*(3)N12 s(0.36%)p99.99(95.93%)d10.41(3.72%) 0.001354792 - 1.061888333
210 RY*(4)N12 s(20.77%)p0.14(2.82%)d3.68(76.41%) 0.000375124 - 2.035600247
211 RY*(5)N12 s(59.80%)p0.08(4.72%)d0.59(35.48%) 0.000116674 - 1.797271186
212 RY*(6)N12 s(9.26%)p0.54(5.01%)d9.26(85.73%) 0.000055010 - 1.966477139
213 RY*(7)N12 s(2.33%)p0.64(1.50%)d41.26(96.17%) 0.000045919 - 2.203684057
214 RY*(8)N12 s(0.26%)p3.13(0.81%)d99.99(98.93%) 0.000014331 - 1.920875787
215 RY*(9)N12 s(5.40%)p0.28(1.52%)d17.22(93.08%) 0.000018903 - 2.057681821
216 RY*(10)N12 s(94.73%)p0.00(0.04%)d0.06(5.23%) 0.000004347 - 3.950739146
217 RY*(1)C13 s(0.21%)p99.99(92.68%)d34.26(7.11%) 0.006329309 - 1.200627612
218 RY*(2)C13 s(0.48%)p99.99(97.95%)d3.30(1.57%) 0.004753059 - 0.961682460
219 RY*(3)C13 s(15.53%)p4.39(68.27%)d1.04(16.20%) 0.002266646 - 1.114342383
220 RY*(4)C13 s(39.21%)p0.56(21.85%)d0.99(38.95%) 0.001266594 - 1.652394186
221 RY*(5)C13 s(4.99%)p1.44(7.20%)d17.61(87.81%) 0.000836275 - 2.059312751
222 RY*(6)C13 s(0.48%)p4.13(2.00%)d99.99(97.52%) 0.000670146 - 1.955565116
223 RY*(7)C13 s(37.65%)p0.11(4.11%)d1.55(58.24%) 0.000407043 - 1.902667739
224 RY*(8)C13 s(18.24%)p0.21(3.85%)d4.27(77.91%) 0.000089856 - 2.990995227
225 RY*(9)C13 s(58.11%)p0.03(1.56%)d0.69(40.33%) 0.000084707 - 3.283880761
226 RY*(10)C13 s(25.22%)p0.02(0.60%)d2.94(74.18%) 0.000014739 - 2.713948656
227 RY*(1)C14 s(0.05%)p99.99(92.89%)d99.99(7.06%) 0.004335927 - 1.293277571
228 RY*(2)C14 s(0.11%)p99.99(98.23%)d15.03(1.66%) 0.002964045 - 0.769454554
229 RY*(3)C14 s(36.72%)p0.40(14.83%)d1.32(48.45%) 0.000708061 - 1.474904217
230 RY*(4)C14 s(1.40%)p46.19(64.46%)d24.47(34.15%) 0.000614916 - 1.111490450
231 RY*(5)C14 s(57.84%)p0.29(16.54%)d0.44(25.63%) 0.000411970 - 1.257519431
232 RY*(6)C14 s(2.90%)p0.48(1.40%)d32.97(95.70%) 0.000089945 - 2.353600467
233 RY*(7)C14 s(47.15%)p0.02(0.75%)d1.10(52.09%) 0.000046152 - 3.283974896
234 RY*(8)C14 s(1.36%)p3.65(4.96%)d68.99(93.68%) 0.000019008 - 1.958165100
235 RY*(9)C14 s(50.76%)p0.01(0.53%)d0.96(48.70%) 0.000018927 - 3.222195849
236 RY*(10)C14 s(1.76%)p3.15(5.53%)d52.78(92.71%) 0.000026890 - 2.168579146
237 RY*(1)C15 s(0.04%)p99.99(92.50%)d99.99(7.46%) 0.004752039 - 1.299406882
238 RY*(2)C15 s(0.09%)p99.99(97.63%)d25.94(2.28%) 0.002672756 - 0.774703814
239 RY*(3)C15 s(0.12%)p27.46(3.42%)d99.99(96.46%) 0.000723818 - 1.925835229
240 RY*(4)C15 s(17.19%)p4.20(72.21%)d0.62(10.60%) 0.000415787 - 0.822240306
241 RY*(5)C15 s(78.40%)p0.19(14.58%)d0.09(7.03%) 0.000263405 - 1.118910494
242 RY*(6)C15 s(4.55%)p0.44(2.00%)d20.54(93.45%) 0.000090960 - 2.381800714
243 RY*(7)C15 s(62.50%)p0.00(0.29%)d0.60(37.21%) 0.000043951 - 3.542842200
244 RY*(8)C15 s(18.73%)p0.21(3.96%)d4.13(77.31%) 0.000011505 - 2.495975754
245 RY*(9)C15 s(17.88%)p0.30(5.34%)d4.30(76.78%) 0.000011511 - 2.456152486
246 RY*(10)C15 s(0.55%)p14.85(8.20%)d99.99(91.25%) 0.000018147 - 1.918996594
247 RY*(1)C16 s(2.77%)p32.65(90.54%)d2.41(6.69%) 0.004850594 - 1.325554683
248 RY*(2)C16 s(0.00%)p1.00(95.68%)d0.05(4.32%) 0.003820378 - 0.976788903
249 RY*(3)C16 s(1.35%)p64.74(87.42%)d8.32(11.23%) 0.001904607 - 0.846587317
250 RY*(4)C16 s(0.07%)p1.46(0.11%)d99.99(99.82%) 0.000608659 - 1.948123393
251 RY*(5)C16 s(89.04%)p0.05(4.82%)d0.07(6.14%) 0.000256896 - 1.094575619
252 RY*(6)C16 s(3.45%)p1.26(4.36%)d26.71(92.19%) 0.000235031 - 2.347704467
253 RY*(7)C16 s(2.87%)p3.43(9.82%)d30.47(87.31%) 0.000179286 - 1.794707295
254 RY*(8)C16 s(33.71%)p0.12(3.93%)d1.85(62.35%) 0.000073669 - 3.035129431
255 RY*(9)C16 s(40.94%)p0.08(3.38%)d1.36(55.68%) 0.000049613 - 3.080127058
256 RY*(10)C16 s(25.84%)p0.00(0.04%)d2.87(74.12%) 0.000008190 - 2.754133388
257 RY*(1)C17 s(0.03%)p99.99(92.46%)d99.99(7.51%) 0.004719967 - 1.300948389
258 RY*(2)C17 s(0.05%)p99.99(97.61%)d46.57(2.34%) 0.002630532 - 0.775173243
259 RY*(3)C17 s(0.61%)p2.15(1.30%)d99.99(98.09%) 0.000710890 - 1.948746021
260 RY*(4)C17 s(12.63%)p6.15(77.72%)d0.76(9.64%) 0.000397944 - 0.783800151
261 RY*(5)C17 s(83.17%)p0.13(10.42%)d0.08(6.41%) 0.000252985 - 1.121159418
262 RY*(6)C17 s(4.84%)p0.41(2.01%)d19.24(93.15%) 0.000093493 - 2.410059071
263 RY*(7)C17 s(63.26%)p0.01(0.33%)d0.58(36.41%) 0.000043675 - 3.565394445
264 RY*(8)C17 s(2.06%)p3.52(7.25%)d44.03(90.69%) 0.000021263 - 2.174429839
265 RY*(9)C17 s(19.19%)p0.19(3.59%)d4.02(77.21%) 0.000009147 - 2.429464836
266 RY*(10)C17 s(14.20%)p0.52(7.44%)d5.52(78.36%) 0.000008228 - 2.230310419
267 RY*(1)C18 s(0.11%)p99.99(94.18%)d50.50(5.71%) 0.004853226 - 1.267576391
268 RY*(2)C18 s(0.09%)p99.99(98.04%)d20.62(1.87%) 0.003187795 - 0.770702947
269 RY*(3)C18 s(0.59%)p99.99(95.41%)d6.82(4.01%) 0.000603035 - 0.688372643
270 RY*(4)C18 s(4.36%)p0.02(0.07%)d21.90(95.57%) 0.000611417 - 1.937506777
271 RY*(5)C18 s(91.02%)p0.01(0.84%)d0.09(8.15%) 0.000365518 - 1.228753947
272 RY*(6)C18 s(1.96%)p0.88(1.73%)d49.11(96.31%) 0.000092525 - 2.342394214
273 RY*(7)C18 s(65.47%)p0.00(0.08%)d0.53(34.45%) 0.000042346 - 3.595918143
274 RY*(8)C18 s(2.15%)p2.23(4.80%)d43.19(93.05%) 0.000026953 - 2.033600075
275 RY*(9)C18 s(20.58%)p0.07(1.45%)d3.79(77.97%) 0.000014287 - 2.665866814
276 RY*(10)C18 s(13.70%)p0.26(3.54%)d6.04(82.76%) 0.000014171 - 2.322573796
277 RY*(1)H19 s(100.00%) 0.001280879 - 0.577713201
278 RY*(1)H20 s(100.00%) 0.001049855 - 0.583568859
279 RY*(1)C21 s(0.00%)p1.00(92.09%)d0.09(7.91%) 0.002646823 - 0.803548468
280 RY*(2)C21 s(0.16%)p99.99(34.11%)d99.99(65.73%) 0.000616412 - 1.593185557
281 RY*(3)C21 s(16.71%)p4.86(81.24%)d0.12(2.05%) 0.000388489 - 0.681808908
282 RY*(4)C21 s(5.76%)p10.13(58.36%)d6.23(35.88%) 0.000037671 - 1.284400256
283 RY*(5)C21 s(83.03%)p0.20(16.77%)d0.00(0.21%) 0.000008785 - 1.225995964
284 RY*(6)C21 s(0.38%)p0.89(0.33%)d99.99(99.29%) 0.000011582 - 2.208822180
285 RY*(7)C21 s(0.29%)p21.74(6.21%)d99.99(93.50%) 0.000005356 - 1.928220809
286 RY*(8)C21 s(0.44%)p12.22(5.32%)d99.99(94.25%) 0.000007139 - 2.068534677
287 RY*(9)C21 s(93.08%)p0.04(3.98%)d0.03(2.94%) 0.000004633 - 3.981462430
288 RY*(10)C21 s(0.18%)p10.02(1.81%)d99.99(98.01%) 0.000010279 - 2.033484451
289 RY*(1)H22 s(100.00%) 0.000918310 - 0.661826450
290 RY*(1)H23 s(100.00%) 0.000910037 - 0.662794021
291 RY*(1)H24 s(100.00%) 0.001063303 - 0.655920716
292 RY*(1)H25 s(100.00%) 0.001084670 - 0.584890303
293 RY*(1)H26 s(100.00%) 0.001015134 - 0.592295049
294 RY*(1)H27 s(100.00%) 0.001896412 - 0.633995797
295 RY*(1)H28 s(100.00%) 0.001042633 - 0.692595084
296 RY*(1)H29 s(100.00%) 0.000782316 - 0.566324475
297 RY*(1)H30 s(100.00%) 0.000846666 - 0.614788124
298 RY*(1)H31 s(100.00%) 0.000508366 - 0.581915879
299 RY*(1)H32 s(100.00%) 0.001744150 - 0.632402047
300 RY*(1)H33 s(100.00%) 0.001755304 - 0.631675051

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 225, 226 1.992815456 - -0.835921886
2 BD(1)C1-H31 227, 228 1.990908631 - -0.541365531
3 BD(1)C1-H32 229, 230 1.995906893 - -0.542891770
4 BD(1)C1-H33 231, 232 1.995993501 - -0.542936746
5 BD(1)O2-C3 233, 234 1.990814285 - -0.895520457
6 BD(1)C3-C4 235, 236 1.978974804 - -0.719382320
7 BD(2)C3-C4 237, 238 1.711270771 - -0.265661626
8 BD(1)C3-C8 239, 240 1.974240044 - -0.711067593
9 BD(1)C4-C5 241, 242 1.974687207 - -0.685340436
10 BD(1)C4-H30 243, 244 1.978505665 - -0.532882143
11 BD(1)C5-C6 245, 246 1.979783011 - -0.691258475
12 BD(2)C5-C6 247, 248 1.708864838 - -0.244050314
13 BD(1)C5-H29 249, 250 1.981438879 - -0.515974467
14 BD(1)C6-C7 251, 252 1.971287983 - -0.679215043
15 BD(1)C6-H28 253, 254 1.978696190 - -0.511364499
16 BD(1)C7-C8 255, 256 1.969897663 - -0.700329828
17 BD(2)C7-C8 257, 258 1.647487499 - -0.252877689
18 BD(1)C7-C11 259, 260 1.979083580 - -0.650906271
19 BD(1)C8-O9 261, 262 1.993906204 - -0.907046863
20 BD(1)O9-H10 263, 264 1.987608617 - -0.735316889
21 BD(1)C11-N12 265, 266 1.988125603 - -0.869154869
22 BD(2)C11-N12 267, 268 1.940689008 - -0.310741726
23 BD(1)C11-H27 269, 270 1.974522080 - -0.505824567
24 BD(1)N12-C13 271, 272 1.980918436 - -0.750277382
25 BD(1)C13-C14 273, 274 1.971511684 - -0.673938782
26 BD(2)C13-C14 275, 276 1.639195637 - -0.229510725
27 BD(1)C13-C18 277, 278 1.971279563 - -0.671814659
28 BD(1)C14-C15 279, 280 1.977133070 - -0.673135902
29 BD(1)C14-H26 281, 282 1.981042196 - -0.502056003
30 BD(1)C15-C16 283, 284 1.975878742 - -0.668727511
31 BD(2)C15-C16 285, 286 1.655690304 - -0.224828959
32 BD(1)C15-H25 287, 288 1.981452572 - -0.501279119
33 BD(1)C16-C17 289, 290 1.975867725 - -0.668237021
34 BD(1)C16-C21 291, 292 1.984328483 - -0.602911045
35 BD(1)C17-C18 293, 294 1.977554197 - -0.673136882
36 BD(2)C17-C18 295, 296 1.696314031 - -0.230157800
37 BD(1)C17-H20 297, 298 1.981725420 - -0.501545142
38 BD(1)C18-H19 299, 300 1.981102003 - -0.500342203
39 BD(1)C21-H22 301, 302 1.988230379 - -0.488575151
40 BD(1)C21-H23 303, 304 1.988920620 - -0.488736295
41 BD(1)C21-H24 305, 306 1.979561429 - -0.485284746
42 CR(1)C1 307 1.999434951 - -10.147663844
43 CR(1)O2 308 1.999737347 - -18.994887664
44 CR(1)C3 309 1.998720209 - -10.119130230
45 CR(1)C4 310 1.999022120 - -10.053338564
46 CR(1)C5 311 1.999110825 - -10.044132218
47 CR(1)C6 312 1.999071377 - -10.040251155
48 CR(1)C7 313 1.998933070 - -10.050001958
49 CR(1)C8 314 1.998721963 - -10.119482216
50 CR(1)O9 315 1.999779656 - -18.980739602
51 CR(1)C11 316 1.999223467 - -10.093122258
52 CR(1)N12 317 1.999361996 - -14.130722516
53 CR(1)C13 318 1.998919960 - -10.064099552
54 CR(1)C14 319 1.999007925 - -10.026493393
55 CR(1)C15 320 1.999033488 - -10.026397275
56 CR(1)C16 321 1.999025250 - -10.032975403
57 CR(1)C17 322 1.999033665 - -10.026779209
58 CR(1)C18 323 1.999012154 - -10.025545353
59 CR(1)C21 324 1.999393755 - -10.043582065
60 LP(1)O2 325 1.954790497 - -0.567625279
61 LP(2)O2 326 1.863175540 - -0.326449425
62 LP(1)O9 327 1.976296499 - -0.592718201
63 LP(2)O9 328 1.861075784 - -0.316084620
64 LP(1)N12 329 1.855862141 - -0.311694248
65 RY*(1)C1 330 0.002295864 - 1.150086674
66 RY*(2)C1 331 0.001568044 - 0.693591636
67 RY*(3)C1 332 0.001465173 - 1.955003438
68 RY*(4)C1 333 0.000351974 - 1.690506333
69 RY*(5)C1 334 0.000266570 - 0.622050521
70 RY*(6)C1 335 0.000029159 - 2.063523377
71 RY*(7)C1 336 0.000002875 - 1.949618377
72 RY*(8)C1 337 0.000003278 - 1.122499564
73 RY*(9)C1 338 0.000002030 - 4.007512732
74 RY*(10)C1 339 0.000003343 - 2.009295771
75 RY*(1)O2 340 0.002684155 - 1.199395171
76 RY*(2)O2 341 0.002577519 - 1.038835000
77 RY*(3)O2 342 0.000615593 - 1.683486752
78 RY*(4)O2 343 0.000273151 - 1.975974892
79 RY*(5)O2 344 0.000232872 - 2.332595828
80 RY*(6)O2 345 0.000081931 - 2.207582037
81 RY*(7)O2 346 0.000055332 - 3.599535299
82 RY*(8)O2 347 0.000016369 - 1.992633895
83 RY*(9)O2 348 0.000021809 - 2.250440273
84 RY*(10)O2 349 0.000012948 - 2.190321216
85 RY*(1)C3 350 0.006592215 - 0.988407829
86 RY*(2)C3 351 0.004255241 - 1.268914439
87 RY*(3)C3 352 0.002115878 - 1.939417295
88 RY*(4)C3 353 0.001275439 - 1.660023853
89 RY*(5)C3 354 0.000692406 - 1.798073336
90 RY*(6)C3 355 0.000480061 - 0.778775533
91 RY*(7)C3 356 0.000343296 - 2.014159489
92 RY*(8)C3 357 0.000197086 - 2.242947312
93 RY*(9)C3 358 0.000093862 - 3.858749227
94 RY*(10)C3 359 0.000022460 - 2.419830555
95 RY*(1)C4 360 0.003513794 - 1.284337442
96 RY*(2)C4 361 0.002769474 - 0.810430178
97 RY*(3)C4 362 0.000773712 - 1.452241052
98 RY*(4)C4 363 0.000624490 - 1.141462937
99 RY*(5)C4 364 0.000328875 - 1.166840038
100 RY*(6)C4 365 0.000066768 - 2.413616211
101 RY*(7)C4 366 0.000040432 - 3.597449665
102 RY*(8)C4 367 0.000039351 - 2.274705458
103 RY*(9)C4 368 0.000027349 - 1.776099132
104 RY*(10)C4 369 0.000012539 - 2.756433086
105 RY*(1)C5 370 0.004898875 - 1.277555020
106 RY*(2)C5 371 0.003023968 - 0.716458287
107 RY*(3)C5 372 0.000728229 - 1.459132039
108 RY*(4)C5 373 0.000514191 - 1.206656159
109 RY*(5)C5 374 0.000258005 - 1.314676975
110 RY*(6)C5 375 0.000098957 - 2.421078966
111 RY*(7)C5 376 0.000041664 - 3.108354370
112 RY*(8)C5 377 0.000009178 - 2.010157015
113 RY*(9)C5 378 0.000012849 - 2.152850106
114 RY*(10)C5 379 0.000006557 - 2.869590283
115 RY*(1)C6 380 0.004494044 - 1.318452015
116 RY*(2)C6 381 0.002580605 - 0.820789089
117 RY*(3)C6 382 0.000764539 - 1.400847990
118 RY*(4)C6 383 0.000571680 - 1.244462126
119 RY*(5)C6 384 0.000265830 - 1.232973248
120 RY*(6)C6 385 0.000088324 - 2.379830683
121 RY*(7)C6 386 0.000045257 - 3.284892962
122 RY*(8)C6 387 0.000026456 - 2.126486435
123 RY*(9)C6 388 0.000032091 - 2.221843505
124 RY*(10)C6 389 0.000009382 - 2.830430787
125 RY*(1)C7 390 0.004789910 - 1.333960270
126 RY*(2)C7 391 0.004569152 - 1.165512697
127 RY*(3)C7 392 0.000906429 - 0.909582959
128 RY*(4)C7 393 0.000807509 - 1.081626053
129 RY*(5)C7 394 0.000633910 - 1.898397572
130 RY*(6)C7 395 0.000331421 - 1.898116941
131 RY*(7)C7 396 0.000133737 - 2.416129637
132 RY*(8)C7 397 0.000082427 - 2.926724651
133 RY*(9)C7 398 0.000059261 - 3.219814242
134 RY*(10)C7 399 0.000025536 - 2.730217301
135 RY*(1)C8 400 0.007416013 - 0.968895008
136 RY*(2)C8 401 0.003979701 - 1.076309884
137 RY*(3)C8 402 0.002458316 - 1.891649195
138 RY*(4)C8 403 0.001474146 - 1.972185703
139 RY*(5)C8 404 0.000707782 - 1.894240840
140 RY*(6)C8 405 0.000527354 - 1.976386124
141 RY*(7)C8 406 0.000348279 - 0.777438429
142 RY*(8)C8 407 0.000219661 - 2.089478123
143 RY*(9)C8 408 0.000098736 - 3.874267365
144 RY*(10)C8 409 0.000026521 - 2.410004029
145 RY*(1)O9 410 0.001559224 - 1.026460220
146 RY*(2)O9 411 0.001269850 - 1.273104167
147 RY*(3)O9 412 0.000143522 - 1.702809141
148 RY*(4)O9 413 0.000089749 - 1.492811986
149 RY*(5)O9 414 0.000064534 - 2.136875303
150 RY*(6)O9 415 0.000028622 - 3.454818946
151 RY*(7)O9 416 0.000011673 - 1.922855643
152 RY*(8)O9 417 0.000016023 - 2.120290314
153 RY*(9)O9 418 0.000015452 - 2.626780157
154 RY*(10)O9 419 0.000007068 - 2.258578691
155 RY*(1)H10 420 0.002357476 - 0.636426955
156 RY*(1)C11 421 0.007940066 - 0.883595620
157 RY*(2)C11 422 0.004649980 - 1.061280241
158 RY*(3)C11 423 0.001795216 - 1.083911386
159 RY*(4)C11 424 0.000872505 - 1.878184561
160 RY*(5)C11 425 0.000432385 - 1.739243410
161 RY*(6)C11 426 0.000205487 - 1.482071129
162 RY*(7)C11 427 0.000072134 - 3.139069736
163 RY*(8)C11 428 0.000046960 - 3.075034620
164 RY*(9)C11 429 0.000012444 - 1.865843374
165 RY*(10)C11 430 0.000011750 - 2.523893218
166 RY*(1)N12 431 0.005195378 - 0.902296252
167 RY*(2)N12 432 0.002916121 - 1.008407399
168 RY*(3)N12 433 0.001354792 - 1.061888333
169 RY*(4)N12 434 0.000375124 - 2.035600247
170 RY*(5)N12 435 0.000116674 - 1.797271186
171 RY*(6)N12 436 0.000055010 - 1.966477139
172 RY*(7)N12 437 0.000045919 - 2.203684057
173 RY*(8)N12 438 0.000014331 - 1.920875787
174 RY*(9)N12 439 0.000018903 - 2.057681821
175 RY*(10)N12 440 0.000004347 - 3.950739146
176 RY*(1)C13 441 0.006329309 - 1.200627612
177 RY*(2)C13 442 0.004753059 - 0.961682460
178 RY*(3)C13 443 0.002266646 - 1.114342383
179 RY*(4)C13 444 0.001266594 - 1.652394186
180 RY*(5)C13 445 0.000836275 - 2.059312751
181 RY*(6)C13 446 0.000670146 - 1.955565116
182 RY*(7)C13 447 0.000407043 - 1.902667739
183 RY*(8)C13 448 0.000089856 - 2.990995227
184 RY*(9)C13 449 0.000084707 - 3.283880761
185 RY*(10)C13 450 0.000014739 - 2.713948656
186 RY*(1)C14 451 0.004335927 - 1.293277571
187 RY*(2)C14 452 0.002964045 - 0.769454554
188 RY*(3)C14 453 0.000708061 - 1.474904217
189 RY*(4)C14 454 0.000614916 - 1.111490450
190 RY*(5)C14 455 0.000411970 - 1.257519431
191 RY*(6)C14 456 0.000089945 - 2.353600467
192 RY*(7)C14 457 0.000046152 - 3.283974896
193 RY*(8)C14 458 0.000019008 - 1.958165100
194 RY*(9)C14 459 0.000018927 - 3.222195849
195 RY*(10)C14 460 0.000026890 - 2.168579146
196 RY*(1)C15 461 0.004752039 - 1.299406882
197 RY*(2)C15 462 0.002672756 - 0.774703814
198 RY*(3)C15 463 0.000723818 - 1.925835229
199 RY*(4)C15 464 0.000415787 - 0.822240306
200 RY*(5)C15 465 0.000263405 - 1.118910494
201 RY*(6)C15 466 0.000090960 - 2.381800714
202 RY*(7)C15 467 0.000043951 - 3.542842200
203 RY*(8)C15 468 0.000011505 - 2.495975754
204 RY*(9)C15 469 0.000011511 - 2.456152486
205 RY*(10)C15 470 0.000018147 - 1.918996594
206 RY*(1)C16 471 0.004850594 - 1.325554683
207 RY*(2)C16 472 0.003820378 - 0.976788903
208 RY*(3)C16 473 0.001904607 - 0.846587317
209 RY*(4)C16 474 0.000608659 - 1.948123393
210 RY*(5)C16 475 0.000256896 - 1.094575619
211 RY*(6)C16 476 0.000235031 - 2.347704467
212 RY*(7)C16 477 0.000179286 - 1.794707295
213 RY*(8)C16 478 0.000073669 - 3.035129431
214 RY*(9)C16 479 0.000049613 - 3.080127058
215 RY*(10)C16 480 0.000008190 - 2.754133388
216 RY*(1)C17 481 0.004719967 - 1.300948389
217 RY*(2)C17 482 0.002630532 - 0.775173243
218 RY*(3)C17 483 0.000710890 - 1.948746021
219 RY*(4)C17 484 0.000397944 - 0.783800151
220 RY*(5)C17 485 0.000252985 - 1.121159418
221 RY*(6)C17 486 0.000093493 - 2.410059071
222 RY*(7)C17 487 0.000043675 - 3.565394445
223 RY*(8)C17 488 0.000021263 - 2.174429839
224 RY*(9)C17 489 0.000009147 - 2.429464836
225 RY*(10)C17 490 0.000008228 - 2.230310419
226 RY*(1)C18 491 0.004853226 - 1.267576391
227 RY*(2)C18 492 0.003187795 - 0.770702947
228 RY*(3)C18 493 0.000603035 - 0.688372643
229 RY*(4)C18 494 0.000611417 - 1.937506777
230 RY*(5)C18 495 0.000365518 - 1.228753947
231 RY*(6)C18 496 0.000092525 - 2.342394214
232 RY*(7)C18 497 0.000042346 - 3.595918143
233 RY*(8)C18 498 0.000026953 - 2.033600075
234 RY*(9)C18 499 0.000014287 - 2.665866814
235 RY*(10)C18 500 0.000014171 - 2.322573796
236 RY*(1)H19 501 0.001280879 - 0.577713201
237 RY*(1)H20 502 0.001049855 - 0.583568859
238 RY*(1)C21 503 0.002646823 - 0.803548468
239 RY*(2)C21 504 0.000616412 - 1.593185557
240 RY*(3)C21 505 0.000388489 - 0.681808908
241 RY*(4)C21 506 0.000037671 - 1.284400256
242 RY*(5)C21 507 0.000008785 - 1.225995964
243 RY*(6)C21 508 0.000011582 - 2.208822180
244 RY*(7)C21 509 0.000005356 - 1.928220809
245 RY*(8)C21 510 0.000007139 - 2.068534677
246 RY*(9)C21 511 0.000004633 - 3.981462430
247 RY*(10)C21 512 0.000010279 - 2.033484451
248 RY*(1)H22 513 0.000918310 - 0.661826450
249 RY*(1)H23 514 0.000910037 - 0.662794021
250 RY*(1)H24 515 0.001063303 - 0.655920716
251 RY*(1)H25 516 0.001084670 - 0.584890303
252 RY*(1)H26 517 0.001015134 - 0.592295049
253 RY*(1)H27 518 0.001896412 - 0.633995797
254 RY*(1)H28 519 0.001042633 - 0.692595084
255 RY*(1)H29 520 0.000782316 - 0.566324475
256 RY*(1)H30 521 0.000846666 - 0.614788124
257 RY*(1)H31 522 0.000508366 - 0.581915879
258 RY*(1)H32 523 0.001744150 - 0.632402047
259 RY*(1)H33 524 0.001755304 - 0.631675051
260 BD*(1)C1-O2 0.008354780 - 0.275383777
261 BD*(1)C1-H31 0.007176694 - 0.441700144
262 BD*(1)C1-H32 0.019004061 - 0.418534617
263 BD*(1)C1-H33 0.019018001 - 0.418380721
264 BD*(1)O2-C3 0.028757593 - 0.347618141
265 BD*(1)C3-C4 0.025536233 - 0.571929674
266 BD*(2)C3-C4 0.389193158 - 0.025147639
267 BD*(1)C3-C8 0.035004342 - 0.534812921
268 BD*(1)C4-C5 0.014803251 - 0.572854280
269 BD*(1)C4-H30 0.012664713 - 0.463779944
270 BD*(1)C5-C6 0.013928130 - 0.603204984
271 BD*(2)C5-C6 0.307639672 - 0.043959759
272 BD*(1)C5-H29 0.011919615 - 0.479180175
273 BD*(1)C6-C7 0.021384571 - 0.568082193
274 BD*(1)C6-H28 0.012628384 - 0.496519255
275 BD*(1)C7-C8 0.027983489 - 0.562768149
276 BD*(2)C7-C8 0.413989471 - 0.031269711
277 BD*(1)C7-C11 0.045077644 - 0.468044551
278 BD*(1)C8-O9 0.017335437 - 0.361096259
279 BD*(1)O9-H10 0.018391147 - 0.420256453
280 BD*(1)C11-N12 0.012091253 - 0.647553943
281 BD*(2)C11-N12 0.112566372 - 0.044926390
282 BD*(1)C11-H27 0.026734132 - 0.476736487
283 BD*(1)N12-C13 0.029820287 - 0.466553922
284 BD*(1)C13-C14 0.028418422 - 0.580415892
285 BD*(2)C13-C14 0.391046499 - 0.050211282
286 BD*(1)C13-C18 0.024704509 - 0.581701413
287 BD*(1)C14-C15 0.013571304 - 0.606128496
288 BD*(1)C14-H26 0.011979403 - 0.488043133
289 BD*(1)C15-C16 0.022534170 - 0.597400406
290 BD*(2)C15-C16 0.360738147 - 0.057793335
291 BD*(1)C15-H25 0.013044957 - 0.481714241
292 BD*(1)C16-C17 0.022668401 - 0.595694964
293 BD*(1)C16-C21 0.015434438 - 0.435637679
294 BD*(1)C17-C18 0.013033167 - 0.606468590
295 BD*(2)C17-C18 0.334165331 - 0.053441032
296 BD*(1)C17-H20 0.012842354 - 0.482070166
297 BD*(1)C18-H19 0.012154755 - 0.489522492
298 BD*(1)C21-H22 0.005757835 - 0.456830540
299 BD*(1)C21-H23 0.005406620 - 0.457213210
300 BD*(1)C21-H24 0.010669157 - 0.453268176

Quote

TRUST EVERYONE, BUT CUT THE CARDS.