WebMO Job Summary

385149: C7H7O(-1) para-cresolate Cs NBO7/NRT, 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,NBO7Read)
Method B3LYP
Stoichiometry C7H7O(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -346.327242741 Hartree
Dipole Moment 6.6890 Debye
Server class (386732)
CPU time 548.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.5781004 0.18606540129
b 1.4819944 0.04943401211
c 1.1795807 0.03934657689

Partial Charges

Atom Symbol Charge
1 C -0.583707  
2 C 0.903631  
3 C -0.472899  
4 C 0.069382  
5 C -0.209290  
6 C 0.069382  
7 C -0.472899  
8 H 0.027099  
9 H 0.037531  
10 O -0.701911  
11 H 0.037531  
12 H 0.027099  
13 H 0.089342  
14 H 0.090368  
15 H 0.089342  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -18.86792
2 - 2 - -10.03565
3 - 2 - -10.03529
4 - 2 - -10.0069
5 - 2 - -10.00689
6 - 2 - -10.00177
7 - 2 - -9.98419
8 - 2 - -9.98418
9 - 2 - -0.78903
10 - 2 - -0.67622
11 - 2 - -0.59471
12 - 2 - -0.57264
13 - 2 - -0.50639
14 - 2 - -0.43398
15 - 2 - -0.40367
16 - 2 - -0.32043
17 - 2 - -0.30446
18 - 2 - -0.28371
19 - 2 - -0.2801
20 - 2 - -0.24795
21 - 2 - -0.24635
22 - 2 - -0.22323
23 - 2 - -0.20325
24 - 2 - -0.1855
25 - 2 - -0.17358
26 - 2 - -0.13465
27 - 2 - -0.08702
28 - 2 - -0.04102
29 - 2 - -0.00843
30 - 0 - 0.10884
31 - 0 - 0.13254
32 - 0 - 0.134
33 - 0 - 0.14414
34 - 0 - 0.15048
35 - 0 - 0.16127
36 - 0 - 0.16689
37 - 0 - 0.17824
38 - 0 - 0.19004
39 - 0 - 0.19166
40 - 0 - 0.19681
41 - 0 - 0.20797
42 - 0 - 0.21131
43 - 0 - 0.21804
44 - 0 - 0.24396
45 - 0 - 0.24803
46 - 0 - 0.25032
47 - 0 - 0.25773
48 - 0 - 0.26837
49 - 0 - 0.27692
50 - 0 - 0.2857
51 - 0 - 0.28685
52 - 0 - 0.29319
53 - 0 - 0.29572
54 - 0 - 0.30375
55 - 0 - 0.31258
56 - 0 - 0.32495
57 - 0 - 0.32834
58 - 0 - 0.33795
59 - 0 - 0.34061
60 - 0 - 0.34447
61 - 0 - 0.35335
62 - 0 - 0.35553
63 - 0 - 0.37271
64 - 0 - 0.37286
65 - 0 - 0.3759
66 - 0 - 0.38137
67 - 0 - 0.39256
68 - 0 - 0.42927
69 - 0 - 0.43445
70 - 0 - 0.44768
71 - 0 - 0.46049
72 - 0 - 0.48093
73 - 0 - 0.48137
74 - 0 - 0.50237
75 - 0 - 0.51024
76 - 0 - 0.53369
77 - 0 - 0.55435
78 - 0 - 0.58031
79 - 0 - 0.58427
80 - 0 - 0.61772
81 - 0 - 0.64902
82 - 0 - 0.66229
83 - 0 - 0.67122
84 - 0 - 0.67266
85 - 0 - 0.68041
86 - 0 - 0.68816
87 - 0 - 0.6967
88 - 0 - 0.70327
89 - 0 - 0.73444
90 - 0 - 0.74315
91 - 0 - 0.74408
92 - 0 - 0.75404
93 - 0 - 0.7665
94 - 0 - 0.77316
95 - 0 - 0.77523
96 - 0 - 0.79326
97 - 0 - 0.8016
98 - 0 - 0.8099
99 - 0 - 0.82478
100 - 0 - 0.83861
101 - 0 - 0.85063
102 - 0 - 0.86549
103 - 0 - 0.87015
104 - 0 - 0.89492
105 - 0 - 0.90676
106 - 0 - 0.93799
107 - 0 - 0.94255
108 - 0 - 0.9429
109 - 0 - 0.95801
110 - 0 - 0.97266
111 - 0 - 0.98423
112 - 0 - 0.99239
113 - 0 - 1.01481
114 - 0 - 1.0198
115 - 0 - 1.02819
116 - 0 - 1.05008
117 - 0 - 1.05072
118 - 0 - 1.08167
119 - 0 - 1.1292
120 - 0 - 1.15966
121 - 0 - 1.18458
122 - 0 - 1.19788
123 - 0 - 1.24874
124 - 0 - 1.25301
125 - 0 - 1.29117
126 - 0 - 1.30027
127 - 0 - 1.32926
128 - 0 - 1.34162
129 - 0 - 1.36718
130 - 0 - 1.38416
131 - 0 - 1.39913
132 - 0 - 1.41508
133 - 0 - 1.42064
134 - 0 - 1.43063
135 - 0 - 1.43753
136 - 0 - 1.47267
137 - 0 - 1.50563
138 - 0 - 1.51631
139 - 0 - 1.52028
140 - 0 - 1.53881
141 - 0 - 1.55013
142 - 0 - 1.55186
143 - 0 - 1.61919
144 - 0 - 1.65107
145 - 0 - 1.68805
146 - 0 - 1.70096
147 - 0 - 1.72764
148 - 0 - 1.782
149 - 0 - 1.82282
150 - 0 - 1.83816
151 - 0 - 1.85624
152 - 0 - 1.88166
153 - 0 - 1.929
154 - 0 - 1.94581
155 - 0 - 1.95995
156 - 0 - 1.96503
157 - 0 - 1.9804
158 - 0 - 2.03391
159 - 0 - 2.06669
160 - 0 - 2.11293
161 - 0 - 2.14328
162 - 0 - 2.1659
163 - 0 - 2.22414
164 - 0 - 2.30635
165 - 0 - 2.34636
166 - 0 - 2.36154
167 - 0 - 2.39654
168 - 0 - 2.44794
169 - 0 - 2.478
170 - 0 - 2.5036
171 - 0 - 2.52107
172 - 0 - 2.55058
173 - 0 - 2.6481
174 - 0 - 2.67215
175 - 0 - 2.76548
176 - 0 - 2.80008
177 - 0 - 2.82361
178 - 0 - 2.83938
179 - 0 - 2.84242
180 - 0 - 2.85094
181 - 0 - 2.91034
182 - 0 - 2.91086
183 - 0 - 2.92604
184 - 0 - 2.92692
185 - 0 - 2.95941
186 - 0 - 3.03508
187 - 0 - 3.04839
188 - 0 - 3.06262
189 - 0 - 3.06331
190 - 0 - 3.12834
191 - 0 - 3.21265
192 - 0 - 3.22993
193 - 0 - 3.26659
194 - 0 - 3.27108
195 - 0 - 3.29329
196 - 0 - 3.31916
197 - 0 - 3.32848
198 - 0 - 3.38598
199 - 0 - 3.40816
200 - 0 - 3.42923
201 - 0 - 3.48342
202 - 0 - 3.49876
203 - 0 - 3.52138
204 - 0 - 3.53002
205 - 0 - 3.53513
206 - 0 - 3.54427
207 - 0 - 3.6012
208 - 0 - 3.6073
209 - 0 - 3.61925
210 - 0 - 3.63831
211 - 0 - 3.67541
212 - 0 - 3.67765
213 - 0 - 3.72582
214 - 0 - 3.74045
215 - 0 - 3.74124
216 - 0 - 3.75865
217 - 0 - 3.79929
218 - 0 - 3.81069
219 - 0 - 3.8237
220 - 0 - 3.8343
221 - 0 - 3.87391
222 - 0 - 3.89579
223 - 0 - 3.921
224 - 0 - 3.93748
225 - 0 - 3.95299
226 - 0 - 3.99534
227 - 0 - 4.01725
228 - 0 - 4.08109
229 - 0 - 4.10697
230 - 0 - 4.13209
231 - 0 - 4.23639
232 - 0 - 4.2506
233 - 0 - 4.26043
234 - 0 - 4.3225
235 - 0 - 4.38953
236 - 0 - 4.42726
237 - 0 - 4.60116
238 - 0 - 4.69813
239 - 0 - 4.83479
240 - 0 - 4.92008
241 - 0 - 5.00904
242 - 0 - 5.30153
243 - 0 - 5.34248
244 - 0 - 5.62247
245 - 0 - 6.20464
246 - 0 - 7.04955
247 - 0 - 7.11045
248 - 0 - 7.26942
249 - 0 - 7.48865
250 - 0 - 7.50423
251 - 0 - 23.84527
252 - 0 - 24.08168
253 - 0 - 24.1893
254 - 0 - 24.22215
255 - 0 - 24.26391
256 - 0 - 24.3141
257 - 0 - 24.3672
258 - 0 - 50.2867
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.57060  
2 C -0.17621  
3 C -0.21632  
4 C -0.31934  
5 C 0.37599  
6 C -0.31934  
7 C -0.21632  
8 H 0.16888  
9 H 0.18096  
10 O -0.80235  
11 H 0.18096  
12 H 0.16888  
13 H 0.18453  
14 H 0.17574  
15 H 0.18453  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1s) 1.999984747 - -10.035528914
2 C1 Val(2s) 1.078874121 - -0.027694672
3 C1 Ryd(3s) 0.000178282 - 1.316503179
4 C1 Ryd(4s) 0.000042056 - 4.988557852
5 C1 Ryd(5s) 0.000006801 - 19.095422497
6 C1 Val(2p) 1.186472006 - 0.042630238
7 C1 Ryd(3p) 0.000288932 - 0.626928870
8 C1 Ryd(4p) 0.000373802 - 0.722819999
9 C1 Ryd(5p) 0.000008777 - 3.010220007
10 C1 Val(2p) 1.102512661 - 0.064589105
11 C1 Ryd(3p) 0.000576593 - 0.623000511
12 C1 Ryd(4p) 0.000230290 - 0.742062735
13 C1 Ryd(5p) 0.000078399 - 3.026218727
14 C1 Val(2p) 1.192455045 - 0.043167134
15 C1 Ryd(3p) 0.003469930 - 0.653480180
16 C1 Ryd(4p) 0.000057592 - 0.791023950
17 C1 Ryd(5p) 0.000010185 - 3.204034055
18 C1 Ryd(3d) 0.001113647 - 1.788023449
19 C1 Ryd(4d) 0.000002597 - 3.115801627
20 C1 Ryd(3d) 0.000811431 - 1.876987724
21 C1 Ryd(4d) 0.000031845 - 3.244286678
22 C1 Ryd(3d) 0.000549030 - 1.905916864
23 C1 Ryd(4d) 0.000092437 - 3.321301483
24 C1 Ryd(3d) 0.001326361 - 2.030180636
25 C1 Ryd(4d) 0.000056947 - 3.441808033
26 C1 Ryd(3d) 0.000923332 - 1.954778099
27 C1 Ryd(4d) 0.000067357 - 3.338243580
28 C2 Cor(1s) 1.999986032 - -10.001695160
29 C2 Val(2s) 0.877806647 - 0.113450023
30 C2 Ryd(4s) 0.000665380 - 3.891868954
31 C2 Ryd(3s) 0.000150126 - 2.932931113
32 C2 Ryd(5s) 0.000005853 - 14.626054978
33 C2 Val(2p) 1.148321872 - 0.064963809
34 C2 Ryd(4p) 0.004487680 - 0.657063959
35 C2 Ryd(3p) 0.000452544 - 0.514065254
36 C2 Ryd(5p) 0.000015296 - 2.991660719
37 C2 Val(2p) 1.040202535 - 0.146460642
38 C2 Ryd(4p) 0.004849947 - 1.539023656
39 C2 Ryd(3p) 0.000266493 - 0.835816344
40 C2 Ryd(5p) 0.000086633 - 3.737851511
41 C2 Val(2p) 1.090820776 - 0.152904973
42 C2 Ryd(4p) 0.003141067 - 0.992392644
43 C2 Ryd(3p) 0.000684060 - 1.147089280
44 C2 Ryd(5p) 0.000134545 - 3.739760570
45 C2 Ryd(3d) 0.000235907 - 2.361942765
46 C2 Ryd(4d) 0.000235124 - 2.660940759
47 C2 Ryd(3d) 0.000327252 - 2.338670511
48 C2 Ryd(4d) 0.000058073 - 2.635812524
49 C2 Ryd(3d) 0.000771800 - 2.793952129
50 C2 Ryd(4d) 0.000295146 - 3.613796599
51 C2 Ryd(3d) 0.000742190 - 2.595020717
52 C2 Ryd(4d) 0.000314979 - 3.242993556
53 C2 Ryd(3d) 0.000564030 - 2.988163462
54 C2 Ryd(4d) 0.000590722 - 3.462199899
55 C3 Cor(1s) 1.999985808 - -10.006772321
56 C3 Val(2s) 0.938363176 - 0.093486723
57 C3 Ryd(3s) 0.001269840 - 1.504314380
58 C3 Ryd(4s) 0.000145824 - 4.714243235
59 C3 Ryd(5s) 0.000005181 - 18.171018742
60 C3 Val(2p) 1.037688514 - 0.057132410
61 C3 Ryd(4p) 0.002042433 - 0.612988088
62 C3 Ryd(3p) 0.000647700 - 0.531384797
63 C3 Ryd(5p) 0.000005348 - 2.919283032
64 C3 Val(2p) 1.099224107 - 0.148924482
65 C3 Ryd(4p) 0.003859371 - 1.026544275
66 C3 Ryd(3p) 0.000370868 - 1.364703299
67 C3 Ryd(5p) 0.000101375 - 3.642711966
68 C3 Val(2p) 1.122626039 - 0.139082610
69 C3 Ryd(4p) 0.004958231 - 1.383467168
70 C3 Ryd(3p) 0.000391444 - 0.854512401
71 C3 Ryd(5p) 0.000061551 - 3.657903517
72 C3 Ryd(3d) 0.000529975 - 1.821176339
73 C3 Ryd(4d) 0.000082670 - 3.019604317
74 C3 Ryd(3d) 0.000283290 - 1.806602369
75 C3 Ryd(4d) 0.000056055 - 2.979949193
76 C3 Ryd(3d) 0.000746422 - 2.619761741
77 C3 Ryd(4d) 0.000441451 - 3.805774894
78 C3 Ryd(3d) 0.001184660 - 2.532077357
79 C3 Ryd(4d) 0.000114974 - 3.575970442
80 C3 Ryd(3d) 0.000898688 - 2.357136654
81 C3 Ryd(4d) 0.000230496 - 3.674568789
82 C4 Cor(1s) 1.999986316 - -9.984091046
83 C4 Val(2s) 0.974552704 - 0.082991292
84 C4 Ryd(3s) 0.002465214 - 1.059621227
85 C4 Ryd(4s) 0.000178929 - 6.918017161
86 C4 Ryd(5s) 0.000012725 - 15.517603602
87 C4 Val(2p) 1.109741195 - 0.066261169
88 C4 Ryd(3p) 0.004285347 - 0.573324076
89 C4 Ryd(4p) 0.000447211 - 0.696141022
90 C4 Ryd(5p) 0.000000879 - 2.795214477
91 C4 Val(2p) 1.076068713 - 0.165786634
92 C4 Ryd(3p) 0.005667406 - 0.984291580
93 C4 Ryd(4p) 0.000301476 - 1.818719164
94 C4 Ryd(5p) 0.000068866 - 3.384530765
95 C4 Val(2p) 1.135128481 - 0.142452886
96 C4 Ryd(3p) 0.005107579 - 1.183783022
97 C4 Ryd(4p) 0.000578541 - 1.518473331
98 C4 Ryd(5p) 0.000054748 - 3.664753546
99 C4 Ryd(3d) 0.000328606 - 1.629276597
100 C4 Ryd(4d) 0.000108303 - 3.237562459
101 C4 Ryd(3d) 0.000426162 - 1.598523987
102 C4 Ryd(4d) 0.000038607 - 3.175232087
103 C4 Ryd(3d) 0.000721425 - 2.597474225
104 C4 Ryd(4d) 0.000384023 - 3.934295368
105 C4 Ryd(3d) 0.001255358 - 2.480731346
106 C4 Ryd(4d) 0.000064640 - 3.703010436
107 C4 Ryd(3d) 0.001170694 - 2.257552892
108 C4 Ryd(4d) 0.000191656 - 3.783320758
109 C5 Cor(1s) 1.999986506 - -10.035189497
110 C5 Val(2s) 0.821549744 - 0.149476268
111 C5 Ryd(3s) 0.003710355 - 1.500999059
112 C5 Ryd(4s) 0.000165384 - 6.636582308
113 C5 Ryd(5s) 0.000007829 - 8.113504245
114 C5 Val(2p) 0.878764996 - 0.096954810
115 C5 Ryd(4p) 0.001128795 - 0.878926245
116 C5 Ryd(3p) 0.000209226 - 0.464533278
117 C5 Ryd(5p) 0.000085232 - 2.782383701
118 C5 Val(2p) 0.840619574 - 0.225130040
119 C5 Ryd(4p) 0.016727322 - 1.336509924
120 C5 Ryd(3p) 0.000148781 - 1.763591921
121 C5 Ryd(5p) 0.000076816 - 3.687602135
122 C5 Val(2p) 1.048325033 - 0.175895333
123 C5 Ryd(4p) 0.004211136 - 1.468667999
124 C5 Ryd(3p) 0.000600584 - 0.854735134
125 C5 Ryd(5p) 0.000151479 - 2.754080369
126 C5 Ryd(3d) 0.002235477 - 2.465430504
127 C5 Ryd(4d) 0.000115537 - 2.649207241
128 C5 Ryd(3d) 0.000231130 - 2.372455148
129 C5 Ryd(4d) 0.000018501 - 2.576111723
130 C5 Ryd(3d) 0.002703746 - 2.984241817
131 C5 Ryd(4d) 0.000107418 - 3.632017034
132 C5 Ryd(3d) 0.000756598 - 2.817068833
133 C5 Ryd(4d) 0.000234279 - 3.327728904
134 C5 Ryd(3d) 0.000645529 - 2.963621570
135 C5 Ryd(4d) 0.000491943 - 3.569311803
136 C6 Cor(1s) 1.999986316 - -9.984091046
137 C6 Val(2s) 0.974552704 - 0.082991292
138 C6 Ryd(3s) 0.002465214 - 1.059621226
139 C6 Ryd(4s) 0.000178929 - 6.918016492
140 C6 Ryd(5s) 0.000012725 - 15.517604882
141 C6 Val(2p) 1.109741195 - 0.066261169
142 C6 Ryd(3p) 0.004285347 - 0.573324076
143 C6 Ryd(4p) 0.000447211 - 0.696141022
144 C6 Ryd(5p) 0.000000879 - 2.795214477
145 C6 Val(2p) 1.076068713 - 0.165786634
146 C6 Ryd(3p) 0.005667406 - 0.984291584
147 C6 Ryd(4p) 0.000301476 - 1.818719185
148 C6 Ryd(5p) 0.000068866 - 3.384530776
149 C6 Val(2p) 1.135128481 - 0.142452886
150 C6 Ryd(3p) 0.005107579 - 1.183783020
151 C6 Ryd(4p) 0.000578541 - 1.518473362
152 C6 Ryd(5p) 0.000054748 - 3.664753563
153 C6 Ryd(3d) 0.000328606 - 1.629276597
154 C6 Ryd(4d) 0.000108303 - 3.237562459
155 C6 Ryd(3d) 0.000426162 - 1.598523987
156 C6 Ryd(4d) 0.000038607 - 3.175232087
157 C6 Ryd(3d) 0.000721425 - 2.597474224
158 C6 Ryd(4d) 0.000384023 - 3.934295368
159 C6 Ryd(3d) 0.001255358 - 2.480731345
160 C6 Ryd(4d) 0.000064640 - 3.703010436
161 C6 Ryd(3d) 0.001170694 - 2.257552892
162 C6 Ryd(4d) 0.000191656 - 3.783320759
163 C7 Cor(1s) 1.999985808 - -10.006772321
164 C7 Val(2s) 0.938363176 - 0.093486723
165 C7 Ryd(3s) 0.001269840 - 1.504314187
166 C7 Ryd(4s) 0.000145824 - 4.714252390
167 C7 Ryd(5s) 0.000005181 - 18.171006755
168 C7 Val(2p) 1.037688514 - 0.057132410
169 C7 Ryd(4p) 0.002042433 - 0.612988088
170 C7 Ryd(3p) 0.000647700 - 0.531384798
171 C7 Ryd(5p) 0.000005348 - 2.919283031
172 C7 Val(2p) 1.099224107 - 0.148924482
173 C7 Ryd(4p) 0.003859371 - 1.026544268
174 C7 Ryd(3p) 0.000370868 - 1.364703386
175 C7 Ryd(5p) 0.000101375 - 3.642711966
176 C7 Val(2p) 1.122626039 - 0.139082610
177 C7 Ryd(4p) 0.004958231 - 1.383467172
178 C7 Ryd(3p) 0.000391444 - 0.854512420
179 C7 Ryd(5p) 0.000061551 - 3.657903516
180 C7 Ryd(3d) 0.000529975 - 1.821176339
181 C7 Ryd(4d) 0.000082670 - 3.019604317
182 C7 Ryd(3d) 0.000283290 - 1.806602369
183 C7 Ryd(4d) 0.000056055 - 2.979949193
184 C7 Ryd(3d) 0.000746422 - 2.619761741
185 C7 Ryd(4d) 0.000441451 - 3.805774894
186 C7 Ryd(3d) 0.001184660 - 2.532077356
187 C7 Ryd(4d) 0.000114974 - 3.575970441
188 C7 Ryd(3d) 0.000898688 - 2.357136654
189 C7 Ryd(4d) 0.000230496 - 3.674568789
190 H8 Val(1s) 0.827967429 - 0.199928474
191 H8 Ryd(2s) 0.002087304 - 0.766482119
192 H8 Ryd(3s) 0.000135041 - 2.540206439
193 H8 Ryd(2p) 0.000179452 - 1.960624354
194 H8 Ryd(2p) 0.000195327 - 2.454963505
195 H8 Ryd(2p) 0.000556888 - 2.680406800
196 H9 Val(1s) 0.815072780 - 0.225965262
197 H9 Ryd(2s) 0.002899167 - 0.674015781
198 H9 Ryd(3s) 0.000159099 - 2.555859562
199 H9 Ryd(2p) 0.000193265 - 1.976609209
200 H9 Ryd(2p) 0.000242756 - 2.467727066
201 H9 Ryd(2p) 0.000475814 - 2.662901569
202 O10 Cor(1s) 1.999994557 - -18.867418390
203 O10 Val(2s) 1.709742454 - -0.444517116
204 O10 Ryd(4s) 0.000260052 - 2.680003636
205 O10 Ryd(3s) 0.000020616 - 1.471102942
206 O10 Ryd(5s) 0.000000261 - 48.638065480
207 O10 Val(2p) 1.626798330 - -0.028763810
208 O10 Ryd(3p) 0.002065372 - 0.567153018
209 O10 Ryd(4p) 0.000091878 - 1.233637062
210 O10 Ryd(5p) 0.000004700 - 5.247721614
211 O10 Val(2p) 1.539660099 - -0.041168886
212 O10 Ryd(3p) 0.001355006 - 0.763558143
213 O10 Ryd(4p) 0.000225314 - 1.400453279
214 O10 Ryd(5p) 0.000024247 - 5.916300348
215 O10 Val(2p) 1.904000992 - -0.034108344
216 O10 Ryd(3p) 0.005758437 - 0.676448817
217 O10 Ryd(4p) 0.000022008 - 1.358344486
218 O10 Ryd(5p) 0.000001743 - 5.531011543
219 O10 Ryd(3d) 0.003380071 - 2.075403110
220 O10 Ryd(4d) 0.000022528 - 7.227362557
221 O10 Ryd(3d) 0.000030418 - 1.835160164
222 O10 Ryd(4d) 0.000000694 - 7.004122684
223 O10 Ryd(3d) 0.003510155 - 2.245653621
224 O10 Ryd(4d) 0.000050118 - 7.379911114
225 O10 Ryd(3d) 0.003890601 - 2.371824592
226 O10 Ryd(4d) 0.000011320 - 7.296606551
227 O10 Ryd(3d) 0.001420386 - 2.024288649
228 O10 Ryd(4d) 0.000003443 - 7.103539758
229 H11 Val(1s) 0.815072780 - 0.225965262
230 H11 Ryd(2s) 0.002899167 - 0.674015781
231 H11 Ryd(3s) 0.000159099 - 2.555859563
232 H11 Ryd(2p) 0.000193265 - 1.976609209
233 H11 Ryd(2p) 0.000242756 - 2.467727066
234 H11 Ryd(2p) 0.000475814 - 2.662901569
235 H12 Val(1s) 0.827967429 - 0.199928474
236 H12 Ryd(2s) 0.002087304 - 0.766482120
237 H12 Ryd(3s) 0.000135041 - 2.540206439
238 H12 Ryd(2p) 0.000179452 - 1.960624354
239 H12 Ryd(2p) 0.000195327 - 2.454963505
240 H12 Ryd(2p) 0.000556888 - 2.680406800
241 H13 Val(1s) 0.813578537 - 0.168831380
242 H13 Ryd(2s) 0.001206633 - 0.575014758
243 H13 Ryd(3s) 0.000047349 - 2.464387412
244 H13 Ryd(2p) 0.000153815 - 2.160308608
245 H13 Ryd(2p) 0.000134517 - 2.192492454
246 H13 Ryd(2p) 0.000350868 - 2.462506845
247 H14 Val(1s) 0.821382673 - 0.165128684
248 H14 Ryd(2s) 0.002146118 - 0.594665187
249 H14 Ryd(3s) 0.000040263 - 2.491886528
250 H14 Ryd(2p) 0.000517395 - 2.619766270
251 H14 Ryd(2p) 0.000120526 - 2.148522709
252 H14 Ryd(2p) 0.000055690 - 2.018082977
253 H15 Val(1s) 0.813578537 - 0.168831380
254 H15 Ryd(2s) 0.001206633 - 0.575014758
255 H15 Ryd(3s) 0.000047349 - 2.464387412
256 H15 Ryd(2p) 0.000153815 - 2.160308608
257 H15 Ryd(2p) 0.000134517 - 2.192492454
258 H15 Ryd(2p) 0.000350868 - 2.462506845

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)C1 s(100.00%) 1.999984747 - -10.035528914
2 CR(1)C2 s(100.00%) 1.999986032 - -10.001695160
3 CR(1)C3 s(100.00%) 1.999985808 - -10.006772321
4 CR(1)C4 s(100.00%) 1.999986316 - -9.984091046
5 CR(1)C5 s(100.00%) 1.999986506 - -10.035189497
6 CR(1)C6 s(100.00%) 1.999986316 - -9.984091046
7 CR(1)C7 s(100.00%) 1.999985808 - -10.006772321
8 CR(1)O10 s(100.00%) 1.999994557 - -18.867418390
9 LP(1)C2 s(0.01%)p99.99(99.98%)d0.43(0.01%) 1.149841193 - 0.063430954
10 LP(1)O10 s(61.75%)p0.62(38.21%)d0.00(0.05%) 1.978867740 - -0.345845667
11 LP(2)O10 s(0.00%)p1.00(99.82%)d0.00(0.18%) 1.908454110 - -0.036769162
12 BD(1)C1(C2) 1s(32.19%)p2.10(67.71%)d0.00(0.10%) 1.011842326 - 0.085051075
13 BD(1)C2(C1) 2s(31.18%)p2.21(68.76%)d0.00(0.06%) 0.989069278 - 0.099894075
14 BD(1)C1(H13) 1s(22.60%)p3.42(77.32%)d0.00(0.08%) 1.183946746 - 0.017337754
15 BD(1)H13(C1) 13s(99.95%)p0.00(0.05%) 0.814033777 - 0.170263082
16 BD(1)C1(H14) 1s(22.59%)p3.42(77.33%)d0.00(0.08%) 1.185171467 - 0.015337343
17 BD(1)H14(C1) 14s(99.95%)p0.00(0.05%) 0.821836129 - 0.167959671
18 BD(1)C1(H15) 1s(22.60%)p3.42(77.32%)d0.00(0.08%) 1.183946746 - 0.017337754
19 BD(1)H15(C1) 15s(99.95%)p0.00(0.05%) 0.814033777 - 0.170263082
20 BD(1)C2(C3) 2s(34.34%)p1.91(65.58%)d0.00(0.08%) 1.011424696 - 0.162310228
21 BD(1)C3(C2) 3s(36.45%)p1.74(63.44%)d0.00(0.11%) 0.984493979 - 0.173886783
22 BD(1)C2(C7) 2s(34.34%)p1.91(65.58%)d0.00(0.08%) 1.011424696 - 0.162310228
23 BD(1)C7(C2) 7s(36.45%)p1.74(63.44%)d0.00(0.11%) 0.984493978 - 0.173886783
24 BD(1)C3(C4) 3s(37.10%)p1.69(62.79%)d0.00(0.11%) 1.012321158 - 0.164920074
25 BD(1)C4(C3) 4s(37.49%)p1.66(62.39%)d0.00(0.12%) 0.979490280 - 0.183686480
26 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.039175609 - 0.054802201
27 BD(2)C4(C3) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.112096475 - 0.064580564
28 BD(1)C3(H12) 3s(26.34%)p2.79(73.61%)d0.00(0.05%) 1.169723580 - 0.062120911
29 BD(1)H12(C3) 12s(99.93%)p0.00(0.07%) 0.828549283 - 0.202605131
30 BD(1)C4(C5) 4s(34.78%)p1.87(65.11%)d0.00(0.11%) 1.034068052 - 0.150606490
31 BD(1)C5(C4) 5s(33.86%)p1.95(66.07%)d0.00(0.07%) 0.995112310 - 0.158101100
32 BD(1)C4(H11) 4s(27.65%)p2.61(72.30%)d0.00(0.05%) 1.179800273 - 0.077166615
33 BD(1)H11(C4) 11s(99.94%)p0.00(0.06%) 0.815617973 - 0.228513374
34 BD(1)C5(C6) 5s(33.86%)p1.95(66.07%)d0.00(0.07%) 0.995112310 - 0.158101100
35 BD(1)C6(C5) 6s(34.78%)p1.87(65.11%)d0.00(0.11%) 1.034068052 - 0.150606490
36 BD(1)C5(O10) 5s(31.99%)p2.12(67.89%)d0.00(0.11%) 0.727785424 - 0.254296346
37 BD(1)O10(C5) 10s(38.21%)p1.61(61.46%)d0.01(0.34%) 1.277137945 - -0.132787182
38 BD(2)C5(O10) 5s(0.01%)p1.00(99.78%)d0.00(0.21%) 0.877674394 - 0.098992584
39 BD(2)O10(C5) 10s(0.01%)p1.00(99.78%)d0.00(0.21%) 1.629925173 - -0.029941012
40 BD(1)C6(C7) 6s(37.49%)p1.66(62.39%)d0.00(0.12%) 0.979490280 - 0.183686480
41 BD(1)C7(C6) 7s(37.10%)p1.69(62.79%)d0.00(0.11%) 1.012321158 - 0.164920073
42 BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.112096475 - 0.064580564
43 BD(2)C7(C6) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.039175609 - 0.054802201
44 BD(1)C6(H9) 6s(27.65%)p2.61(72.30%)d0.00(0.05%) 1.179800273 - 0.077166615
45 BD(1)H9(C6) 9s(99.94%)p0.00(0.06%) 0.815617973 - 0.228513374
46 BD(1)C7(H8) 7s(26.34%)p2.79(73.61%)d0.00(0.05%) 1.169723580 - 0.062120912
47 BD(1)H8(C7) 8s(99.93%)p0.00(0.07%) 0.828549283 - 0.202605131
48 RY(1)C1 s(0.00%)p1.00(97.00%)d0.03(3.00%) 0.003472334 - 0.744958276
49 RY(2)C1 s(0.36%)p99.99(39.83%)d99.99(59.81%) 0.001301285 - 1.212018110
50 RY(3)C1 s(8.37%)p7.61(63.70%)d3.34(27.93%) 0.000400062 - 1.542699649
51 RY(4)C1 s(0.00%)p1.00(9.05%)d10.05(90.95%) 0.000148341 - 1.360227207
52 RY(5)C1 s(7.90%)p9.05(71.50%)d2.61(20.60%) 0.000137317 - 2.839525090
53 RY(6)C1 s(0.02%)p99.99(93.25%)d99.99(6.73%) 0.000102819 - 0.658420284
54 RY(7)C1 s(0.00%)p1.00(35.18%)d1.84(64.82%) 0.000067329 - 1.404357107
55 RY(8)C1 s(19.67%)p1.01(19.88%)d3.07(60.45%) 0.000034999 - 2.456035312
56 RY(9)C1 s(0.00%)p1.00(61.49%)d0.63(38.51%) 0.000015516 - 1.110773899
57 RY(10)C1 s(81.93%)p0.16(13.27%)d0.06(4.80%) 0.000012540 - 1.766149324
58 RY(11)C1 s(0.00%)p1.00(44.58%)d1.24(55.42%) 0.000003814 - 3.348644404
59 RY(12)C1 s(8.74%)p2.71(23.69%)d7.73(67.57%) 0.000003483 - 3.514707242
60 RY(13)C1 s(26.51%)p1.57(41.68%)d1.20(31.80%) 0.000000109 - 2.205089271
61 RY(14)C1 s(0.00%)p1.00(33.30%)d2.00(66.70%) 0.000000132 - 3.758618289
62 RY(15)C1 s(35.22%)p0.68(23.98%)d1.16(40.80%) 0.000000018 - 9.709052597
63 RY(16)C1 s(2.00%)p16.55(33.11%)d32.43(64.89%) 0.000000000 - 3.429413031
64 RY(17)C1 s(31.74%)p1.43(45.45%)d0.72(22.81%) 0.000000977 - 5.007914353
65 RY(18)C1 s(43.12%)p0.66(28.25%)d0.66(28.63%) 0.000001875 - 4.292860101
66 RY(19)C1 s(0.00%)p1.00(19.49%)d4.13(80.51%) 0.000000006 - 3.267540703
67 RY(20)C1 s(20.84%)p0.63(13.06%)d3.17(66.10%) 0.000000002 - 5.081417026
68 RY(21)C1 s(2.36%)p28.22(66.66%)d13.11(30.97%) 0.000000205 - 1.764103511
69 RY(22)C1 s(11.23%)p2.04(22.90%)d5.87(65.88%) 0.000000004 - 4.330703831
70 RY(1)C2 s(4.48%)p19.35(86.65%)d1.98(8.87%) 0.005398524 - 1.875643936
71 RY(2)C2 s(2.40%)p38.28(92.02%)d2.32(5.58%) 0.003997874 - 0.745591578
72 RY(3)C2 s(0.00%)p1.00(93.12%)d0.07(6.88%) 0.002831229 - 1.461296646
73 RY(4)C2 s(53.55%)p0.05(2.69%)d0.82(43.76%) 0.000416332 - 1.900288633
74 RY(5)C2 s(0.00%)p1.00(22.24%)d3.50(77.76%) 0.000380612 - 2.793854158
75 RY(6)C2 s(45.21%)p0.62(28.18%)d0.59(26.61%) 0.000358155 - 3.932540749
76 RY(7)C2 s(0.00%)p1.00(37.61%)d1.66(62.39%) 0.000341475 - 3.754556514
77 RY(8)C2 s(0.00%)p1.00(80.87%)d0.24(19.13%) 0.000297507 - 1.261323132
78 RY(9)C2 s(6.69%)p2.94(19.69%)d11.01(73.63%) 0.000228126 - 2.888036219
79 RY(10)C2 s(9.83%)p2.28(22.39%)d6.89(67.77%) 0.000115744 - 2.905688065
80 RY(11)C2 s(9.84%)p6.80(66.87%)d2.37(23.30%) 0.000032961 - 3.060889693
81 RY(12)C2 s(29.88%)p1.21(36.22%)d1.13(33.90%) 0.000020780 - 3.031211317
82 RY(13)C2 s(0.00%)p1.00(2.07%)d47.30(97.93%) 0.000017851 - 2.221983959
83 RY(14)C2 s(0.22%)p99.99(53.42%)d99.99(46.37%) 0.000016666 - 1.823840872
84 RY(15)C2 s(0.00%)p1.00(7.69%)d12.01(92.31%) 0.000005469 - 2.374595331
85 RY(16)C2 s(28.16%)p1.18(33.20%)d1.37(38.64%) 0.000004030 - 2.857618608
86 RY(17)C2 s(0.00%)p1.00(56.47%)d0.77(43.53%) 0.000001329 - 3.385183964
87 RY(18)C2 s(10.93%)p1.31(14.33%)d6.84(74.74%) 0.000001679 - 3.966407145
88 RY(19)C2 s(0.06%)p99.99(98.66%)d23.27(1.29%) 0.000000000 - 3.056629587
89 RY(20)C2 s(89.51%)p0.01(0.67%)d0.11(9.82%) 0.000000070 - 11.798625374
90 RY(21)C2 s(8.30%)p1.63(13.49%)d9.42(78.20%) 0.000000371 - 3.991417187
91 RY(22)C2 s(1.07%)p29.48(31.56%)d62.93(67.37%) 0.000000030 - 1.201683199
92 RY(1)C3 s(1.47%)p62.95(92.40%)d4.18(6.13%) 0.005351772 - 1.558866087
93 RY(2)C3 s(1.66%)p57.57(95.64%)d1.63(2.70%) 0.001795742 - 1.294965917
94 RY(3)C3 s(1.82%)p38.01(69.11%)d15.99(29.08%) 0.001494047 - 1.050997229
95 RY(4)C3 s(26.26%)p0.67(17.62%)d2.14(56.12%) 0.000690627 - 1.988713900
96 RY(5)C3 s(27.40%)p0.32(8.64%)d2.33(63.96%) 0.000535624 - 2.078538370
97 RY(6)C3 s(16.28%)p1.79(29.21%)d3.35(54.51%) 0.000263136 - 2.775262308
98 RY(7)C3 s(7.85%)p5.40(42.39%)d6.34(49.76%) 0.000152531 - 2.870487475
99 RY(8)C3 s(3.19%)p3.67(11.71%)d26.67(85.10%) 0.000123361 - 2.599261086
100 RY(9)C3 s(14.06%)p1.20(16.86%)d4.91(69.09%) 0.000057874 - 2.312523295
101 RY(10)C3 s(3.54%)p10.15(35.91%)d17.11(60.55%) 0.000052047 - 2.238071654
102 RY(11)C3 s(33.17%)p0.93(30.74%)d1.09(36.09%) 0.000039791 - 2.278432731
103 RY(12)C3 s(37.37%)p1.06(39.47%)d0.62(23.16%) 0.000033223 - 2.627138937
104 RY(13)C3 s(15.74%)p3.44(54.15%)d1.91(30.11%) 0.000014102 - 2.188862523
105 RY(14)C3 s(3.44%)p15.31(52.60%)d12.80(43.97%) 0.000003519 - 2.517737878
106 RY(15)C3 s(4.20%)p12.30(51.66%)d10.51(44.14%) 0.000004477 - 3.231532130
107 RY(16)C3 s(42.40%)p0.24(9.99%)d1.12(47.61%) 0.000002191 - 9.585352841
108 RY(17)C3 s(0.01%)p1.00(34.99%)d1.86(65.00%) 0.000000000 - 3.342695890
109 RY(18)C3 s(6.31%)p5.60(35.34%)d9.25(58.35%) 0.000000083 - 2.784328577
110 RY(19)C3 s(45.92%)p0.48(22.02%)d0.70(32.06%) 0.000000055 - 9.623007341
111 RY(20)C3 s(3.89%)p6.49(25.24%)d18.22(70.87%) 0.000000868 - 3.708252652
112 RY(21)C3 s(0.69%)p95.64(65.90%)d48.49(33.41%) 0.000000004 - 3.032823265
113 RY(22)C3 s(3.44%)p17.02(58.61%)d11.01(37.94%) 0.000000285 - 2.870741167
114 RY(1)C4 s(1.07%)p87.68(93.43%)d5.17(5.50%) 0.005433062 - 1.597827346
115 RY(2)C4 s(10.11%)p8.60(86.97%)d0.29(2.92%) 0.002924584 - 0.951975815
116 RY(3)C4 s(0.15%)p99.99(97.61%)d15.35(2.25%) 0.002633553 - 0.612219654
117 RY(4)C4 s(78.49%)p0.22(17.12%)d0.06(4.39%) 0.001289785 - 1.087820219
118 RY(5)C4 s(8.17%)p4.48(36.61%)d6.76(55.22%) 0.000529932 - 2.714760134
119 RY(6)C4 s(0.21%)p47.94(10.17%)d99.99(89.62%) 0.000453743 - 1.788278660
120 RY(7)C4 s(2.27%)p15.95(36.18%)d27.14(61.55%) 0.000199847 - 2.341890923
121 RY(8)C4 s(0.14%)p99.99(15.29%)d99.99(84.58%) 0.000195259 - 2.077557120
122 RY(9)C4 s(40.12%)p0.53(21.14%)d0.97(38.74%) 0.000099179 - 2.500294596
123 RY(10)C4 s(34.78%)p0.19(6.72%)d1.68(58.50%) 0.000056427 - 5.669397873
124 RY(11)C4 s(2.87%)p26.94(77.30%)d6.91(19.83%) 0.000039261 - 2.600683025
125 RY(12)C4 s(1.55%)p9.87(15.29%)d53.71(83.16%) 0.000016146 - 2.760519469
126 RY(13)C4 s(18.90%)p1.60(30.16%)d2.70(50.94%) 0.000009277 - 4.965963593
127 RY(14)C4 s(44.23%)p0.74(32.70%)d0.52(23.07%) 0.000005301 - 7.622934943
128 RY(15)C4 s(8.68%)p8.71(75.60%)d1.81(15.71%) 0.000004762 - 3.134607915
129 RY(16)C4 s(0.82%)p97.62(80.17%)d23.15(19.01%) 0.000001324 - 1.660149205
130 RY(17)C4 s(5.38%)p2.20(11.82%)d15.39(82.80%) 0.000002133 - 3.856166024
131 RY(18)C4 s(39.89%)p0.89(35.41%)d0.62(24.70%) 0.000000202 - 8.638279789
132 RY(19)C4 s(0.19%)p99.99(27.94%)d99.99(71.87%) 0.000000001 - 2.592871950
133 RY(20)C4 s(0.00%)p1.00(6.39%)d14.64(93.60%) 0.000000000 - 3.511156024
134 RY(21)C4 s(0.20%)p99.99(77.11%)d99.99(22.69%) 0.000000003 - 2.014123851
135 RY(22)C4 s(1.86%)p4.90(9.11%)d47.90(89.03%) 0.000000626 - 3.793426829
136 RY(1)C5 s(7.34%)p12.47(91.53%)d0.15(1.12%) 0.013503516 - 1.205144945
137 RY(2)C5 s(0.00%)p1.00(72.83%)d0.37(27.17%) 0.005411739 - 1.802453888
138 RY(3)C5 s(0.11%)p90.37(10.33%)d99.99(89.55%) 0.004600790 - 1.951342610
139 RY(4)C5 s(70.29%)p0.10(6.74%)d0.33(22.97%) 0.001879808 - 2.460129140
140 RY(5)C5 s(0.00%)p1.00(51.40%)d0.95(48.60%) 0.001817042 - 2.406012932
141 RY(6)C5 s(18.29%)p0.39(7.22%)d4.07(74.49%) 0.000250832 - 3.050691641
142 RY(7)C5 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000249422 - 2.972657488
143 RY(8)C5 s(1.64%)p49.72(81.30%)d10.44(17.06%) 0.000218119 - 1.183449179
144 RY(9)C5 s(10.96%)p0.68(7.50%)d7.44(81.54%) 0.000159308 - 3.991115450
145 RY(10)C5 s(0.00%)p1.00(33.53%)d1.98(66.47%) 0.000134643 - 3.360693954
146 RY(11)C5 s(68.44%)p0.09(5.89%)d0.38(25.68%) 0.000051647 - 4.219490763
147 RY(12)C5 s(0.00%)p1.00(78.44%)d0.27(21.56%) 0.000044137 - 1.047526757
148 RY(13)C5 s(10.32%)p4.11(42.40%)d4.58(47.28%) 0.000010894 - 3.052223415
149 RY(14)C5 s(9.73%)p7.13(69.30%)d2.16(20.97%) 0.000002161 - 2.855439620
150 RY(15)C5 s(0.29%)p50.44(14.54%)d99.99(85.17%) 0.000000000 - 2.627598863
151 RY(16)C5 s(0.00%)p1.00(1.60%)d61.66(98.40%) 0.000000223 - 2.003074001
152 RY(17)C5 s(73.97%)p0.25(18.72%)d0.10(7.30%) 0.000000013 - 6.444253487
153 RY(18)C5 s(5.44%)p16.83(91.59%)d0.55(2.97%) 0.000000956 - 1.646786739
154 RY(19)C5 s(12.44%)p0.12(1.48%)d6.92(86.08%) 0.000001210 - 3.695713982
155 RY(20)C5 s(0.00%)p1.00(62.27%)d0.61(37.73%) 0.000000510 - 3.042524117
156 RY(21)C5 s(11.01%)p5.44(59.87%)d2.65(29.12%) 0.000001035 - 3.558858922
157 RY(22)C5 s(0.01%)p99.99(91.67%)d99.99(8.32%) 0.000000000 - 3.000094324
158 RY(1)C6 s(1.07%)p87.68(93.43%)d5.17(5.50%) 0.005433062 - 1.597827339
159 RY(2)C6 s(10.11%)p8.60(86.97%)d0.29(2.92%) 0.002924584 - 0.951975819
160 RY(3)C6 s(0.15%)p99.99(97.61%)d15.35(2.25%) 0.002633553 - 0.612219651
161 RY(4)C6 s(78.49%)p0.22(17.12%)d0.06(4.39%) 0.001289785 - 1.087820223
162 RY(5)C6 s(8.17%)p4.48(36.61%)d6.76(55.22%) 0.000529932 - 2.714760051
163 RY(6)C6 s(0.21%)p47.94(10.17%)d99.99(89.62%) 0.000453743 - 1.788278660
164 RY(7)C6 s(2.27%)p15.95(36.18%)d27.14(61.55%) 0.000199847 - 2.341891097
165 RY(8)C6 s(0.14%)p99.99(15.29%)d99.99(84.58%) 0.000195259 - 2.077557122
166 RY(9)C6 s(40.12%)p0.53(21.14%)d0.97(38.74%) 0.000099179 - 2.500295858
167 RY(10)C6 s(34.78%)p0.19(6.72%)d1.68(58.50%) 0.000056427 - 5.669402679
168 RY(11)C6 s(2.87%)p26.94(77.30%)d6.91(19.83%) 0.000039261 - 2.600682792
169 RY(12)C6 s(1.55%)p9.87(15.29%)d53.71(83.16%) 0.000016146 - 2.760517072
170 RY(13)C6 s(18.90%)p1.60(30.16%)d2.70(50.94%) 0.000009277 - 4.965948729
171 RY(14)C6 s(44.23%)p0.74(32.70%)d0.52(23.07%) 0.000005301 - 7.622850020
172 RY(15)C6 s(8.69%)p8.70(75.60%)d1.81(15.71%) 0.000004762 - 3.134648284
173 RY(16)C6 s(0.82%)p97.62(80.17%)d23.15(19.01%) 0.000001324 - 1.660149131
174 RY(17)C6 s(5.38%)p2.20(11.82%)d15.39(82.80%) 0.000002133 - 3.856169303
175 RY(18)C6 s(39.89%)p0.89(35.41%)d0.62(24.70%) 0.000000202 - 8.638334020
176 RY(19)C6 s(0.19%)p99.99(27.95%)d99.99(71.86%) 0.000000001 - 2.592867698
177 RY(20)C6 s(0.00%)p1.00(6.39%)d14.64(93.60%) 0.000000000 - 3.511158808
178 RY(21)C6 s(0.20%)p99.99(77.11%)d99.99(22.70%) 0.000000003 - 2.014122125
179 RY(22)C6 s(1.86%)p4.90(9.11%)d47.90(89.03%) 0.000000626 - 3.793429167
180 RY(1)C7 s(1.47%)p62.95(92.40%)d4.18(6.13%) 0.005351772 - 1.558866074
181 RY(2)C7 s(1.66%)p57.57(95.64%)d1.63(2.70%) 0.001795742 - 1.294965920
182 RY(3)C7 s(1.82%)p38.01(69.11%)d15.99(29.08%) 0.001494047 - 1.050997210
183 RY(4)C7 s(26.26%)p0.67(17.62%)d2.14(56.12%) 0.000690627 - 1.988713820
184 RY(5)C7 s(27.40%)p0.32(8.64%)d2.33(63.96%) 0.000535624 - 2.078538421
185 RY(6)C7 s(16.28%)p1.79(29.21%)d3.35(54.51%) 0.000263136 - 2.775262271
186 RY(7)C7 s(7.85%)p5.40(42.39%)d6.34(49.76%) 0.000152531 - 2.870486925
187 RY(8)C7 s(3.19%)p3.67(11.71%)d26.67(85.10%) 0.000123361 - 2.599261304
188 RY(9)C7 s(14.06%)p1.20(16.86%)d4.91(69.09%) 0.000057874 - 2.312522480
189 RY(10)C7 s(3.54%)p10.15(35.91%)d17.11(60.55%) 0.000052047 - 2.238071667
190 RY(11)C7 s(33.17%)p0.93(30.74%)d1.09(36.09%) 0.000039791 - 2.278421474
191 RY(12)C7 s(37.37%)p1.06(39.47%)d0.62(23.16%) 0.000033223 - 2.627168388
192 RY(13)C7 s(15.74%)p3.44(54.15%)d1.91(30.11%) 0.000014102 - 2.188860434
193 RY(14)C7 s(3.43%)p15.31(52.60%)d12.80(43.97%) 0.000003519 - 2.517717408
194 RY(15)C7 s(4.20%)p12.30(51.66%)d10.51(44.14%) 0.000004477 - 3.231508437
195 RY(16)C7 s(42.40%)p0.24(9.99%)d1.12(47.61%) 0.000002191 - 9.585186567
196 RY(17)C7 s(0.01%)p1.00(34.99%)d1.86(65.00%) 0.000000000 - 3.342709835
197 RY(18)C7 s(6.29%)p5.62(35.36%)d9.27(58.35%) 0.000000083 - 2.781303999
198 RY(19)C7 s(45.93%)p0.48(22.00%)d0.70(32.06%) 0.000000055 - 9.626044093
199 RY(20)C7 s(3.89%)p6.49(25.24%)d18.22(70.87%) 0.000000868 - 3.708234430
200 RY(21)C7 s(0.69%)p95.40(65.90%)d48.36(33.41%) 0.000000004 - 3.032998630
201 RY(22)C7 s(3.44%)p17.02(58.62%)d11.02(37.94%) 0.000000285 - 2.870750541
202 RY(1)H8 s(99.07%)p0.01(0.93%) 0.002111811 - 0.796842988
203 RY(2)H8 s(55.36%)p0.81(44.64%) 0.000207438 - 2.757832536
204 RY(3)H8 s(6.05%)p15.54(93.95%) 0.000176070 - 2.056531045
205 RY(4)H8 s(5.69%)p16.58(94.31%) 0.000051788 - 2.380802106
206 RY(5)H8 s(33.90%)p1.95(66.10%) 0.000025050 - 2.407997886
207 RY(1)H9 s(99.58%)p0.00(0.42%) 0.002917691 - 0.691732280
208 RY(2)H9 s(62.22%)p0.61(37.78%) 0.000236821 - 2.871320150
209 RY(3)H9 s(0.00%)p1.00(100.00%) 0.000193216 - 1.976644429
210 RY(4)H9 s(0.96%)p99.99(99.04%) 0.000043256 - 2.369432625
211 RY(5)H9 s(37.30%)p1.68(62.70%) 0.000033925 - 2.425435592
212 RY(1)O10 s(0.00%)p1.00(99.11%)d0.01(0.89%) 0.004803724 - 0.724894382
213 RY(2)O10 s(0.02%)p99.99(98.17%)d94.37(1.81%) 0.002312635 - 0.768959147
214 RY(3)O10 s(14.03%)p5.99(84.04%)d0.14(1.92%) 0.000605054 - 0.805686895
215 RY(4)O10 s(0.00%)p1.00(13.21%)d6.57(86.79%) 0.000076371 - 2.823120878
216 RY(5)O10 s(62.19%)p0.19(11.97%)d0.42(25.84%) 0.000059143 - 2.235300276
217 RY(6)O10 s(0.65%)p99.99(92.68%)d10.19(6.67%) 0.000034155 - 1.127977449
218 RY(7)O10 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000031095 - 1.829724958
219 RY(8)O10 s(14.64%)p0.44(6.47%)d5.39(78.89%) 0.000019624 - 2.479009309
220 RY(9)O10 s(60.62%)p0.32(19.11%)d0.33(20.27%) 0.000010197 - 2.409949128
221 RY(10)O10 s(0.00%)p1.00(86.06%)d0.16(13.94%) 0.000008685 - 1.275979703
222 RY(11)O10 s(3.34%)p27.83(93.04%)d1.08(3.62%) 0.000003334 - 2.354699806
223 RY(12)O10 s(28.43%)p0.75(21.21%)d1.77(50.35%) 0.000001472 - 8.462962706
224 RY(13)O10 s(25.95%)p0.37(9.57%)d2.48(64.48%) 0.000000018 - 15.479897706
225 RY(14)O10 s(0.00%)p1.00(82.65%)d0.21(17.35%) 0.000000221 - 5.565191099
226 RY(15)O10 s(4.45%)p2.12(9.42%)d19.34(86.13%) 0.000000027 - 6.630160039
227 RY(16)O10 s(0.01%)p1.00(34.38%)d1.91(65.61%) 0.000000000 - 6.507497782
228 RY(17)O10 s(1.08%)p60.42(65.18%)d31.28(33.75%) 0.000000000 - 6.279294420
229 RY(18)O10 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 7.009873812
230 RY(19)O10 s(0.00%)p1.00(19.15%)d4.22(80.85%) 0.000000359 - 6.804528417
231 RY(20)O10 s(25.87%)p1.83(47.31%)d1.04(26.82%) 0.000000150 - 4.488688995
232 RY(21)O10 s(33.10%)p0.17(5.73%)d1.85(61.17%) 0.000000008 - 18.518667106
233 RY(22)O10 s(25.64%)p0.09(2.29%)d2.81(72.07%) 0.000000002 - 17.462394025
234 RY(1)H11 s(99.58%)p0.00(0.42%) 0.002917691 - 0.691732280
235 RY(2)H11 s(62.22%)p0.61(37.78%) 0.000236821 - 2.871320150
236 RY(3)H11 s(0.00%)p1.00(100.00%) 0.000193216 - 1.976644429
237 RY(4)H11 s(0.96%)p99.99(99.04%) 0.000043256 - 2.369432625
238 RY(5)H11 s(37.30%)p1.68(62.70%) 0.000033925 - 2.425435592
239 RY(1)H12 s(99.07%)p0.01(0.93%) 0.002111811 - 0.796842988
240 RY(2)H12 s(55.36%)p0.81(44.64%) 0.000207438 - 2.757832536
241 RY(3)H12 s(6.05%)p15.54(93.95%) 0.000176070 - 2.056531045
242 RY(4)H12 s(5.69%)p16.58(94.31%) 0.000051788 - 2.380802106
243 RY(5)H12 s(33.90%)p1.95(66.10%) 0.000025050 - 2.407997886
244 RY(1)H13 s(97.95%)p0.02(2.05%) 0.001232931 - 0.610682788
245 RY(2)H13 s(25.47%)p2.93(74.53%) 0.000076979 - 2.087596878
246 RY(3)H13 s(17.73%)p4.64(82.27%) 0.000066046 - 2.097569022
247 RY(4)H13 s(22.41%)p3.46(77.59%) 0.000036865 - 2.785578447
248 RY(5)H13 s(36.50%)p1.74(63.50%) 0.000025119 - 2.271851240
249 RY(1)H14 s(97.36%)p0.03(2.64%) 0.002226012 - 0.620087225
250 RY(2)H14 s(40.10%)p1.49(59.90%) 0.000088271 - 2.137240415
251 RY(3)H14 s(0.00%)p1.00(100.00%) 0.000055690 - 2.018082977
252 RY(4)H14 s(0.31%)p99.99(99.69%) 0.000046482 - 2.714365375
253 RY(5)H14 s(62.29%)p0.61(37.71%) 0.000010080 - 2.380316692
254 RY(1)H15 s(97.95%)p0.02(2.05%) 0.001232931 - 0.610682788
255 RY(2)H15 s(25.47%)p2.93(74.53%) 0.000076979 - 2.087596878
256 RY(3)H15 s(17.73%)p4.64(82.27%) 0.000066046 - 2.097569021
257 RY(4)H15 s(22.41%)p3.46(77.59%) 0.000036865 - 2.785578447
258 RY(5)H15 s(36.50%)p1.74(63.50%) 0.000025119 - 2.271851240

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)C1 2530 1.999984747 - -10.035528914
2 CR(1)C2 2531 1.999986032 - -10.001695160
3 CR(1)C3 2532 1.999985808 - -10.006772321
4 CR(1)C4 2533 1.999986316 - -9.984091046
5 CR(1)C5 2534 1.999986506 - -10.035189497
6 CR(1)C6 2535 1.999986316 - -9.984091046
7 CR(1)C7 2536 1.999985808 - -10.006772321
8 CR(1)O10 2537 1.999994557 - -18.867418390
9 LP(1)C2 2538 1.149841193 - 0.063430954
10 LP(1)O10 2539 1.978867740 - -0.345845667
11 LP(2)O10 2540 1.908454110 - -0.036769162
12 BD(1)C1-C2 2541, 2542 1.984250022 - -0.386272458
13 BD(1)C1-H13 2543, 2544 1.989332974 - -0.336123480
14 BD(1)C1-H14 2545, 2546 1.984861203 - -0.333190241
15 BD(1)C1-H15 2547, 2548 1.989332974 - -0.336123480
16 BD(1)C2-C3 2549, 2550 1.971835214 - -0.410874804
17 BD(1)C2-C7 2551, 2552 1.971835214 - -0.410874804
18 BD(1)C3-C4 2553, 2554 1.978076909 - -0.418019125
19 BD(2)C3-C4 2555, 2556 1.795203564 - -0.082834199
20 BD(1)C3-H12 2557, 2558 1.980861950 - -0.318296573
21 BD(1)C4-C5 2559, 2560 1.977115095 - -0.385042048
22 BD(1)C4-H11 2561, 2562 1.981355415 - -0.300402037
23 BD(1)C5-C6 2563, 2564 1.977115095 - -0.385042048
24 BD(1)C5-O10 2565, 2566 1.993687934 - -0.626877706
25 BD(2)C5-O10 2567, 2568 1.985925791 - -0.134881951
26 BD(1)C6-C7 2569, 2570 1.978076909 - -0.418019125
27 BD(2)C6-C7 2571, 2572 1.795203564 - -0.082834199
28 BD(1)C6-H9 2573, 2574 1.981355415 - -0.300402037
29 BD(1)C7-H8 2575, 2576 1.980861950 - -0.318296573
30 BD*(1)C1-C2 0.016661582 - 0.571217609
31 BD*(1)C1-H13 0.008647550 - 0.523724315
32 BD*(1)C1-H14 0.022146393 - 0.516487255
33 BD*(1)C1-H15 0.008647550 - 0.523724315
34 BD*(1)C2-C3 0.024083460 - 0.747071816
35 BD*(1)C2-C7 0.024083460 - 0.747071816
36 BD*(1)C3-C4 0.013734529 - 0.766625679
37 BD*(2)C3-C4 0.356068519 - 0.202216965
38 BD*(1)C3-H12 0.017410913 - 0.583022616
39 BD*(1)C4-C5 0.052065267 - 0.693749638
40 BD*(1)C4-H11 0.014062832 - 0.606082027
41 BD*(1)C5-C6 0.052065267 - 0.693749638
42 BD*(1)C5-O10 0.011235435 - 0.748386870
43 BD*(2)C5-O10 0.521673776 - 0.203933523
44 BD*(1)C6-C7 0.013734529 - 0.766625678
45 BD*(2)C6-C7 0.356068519 - 0.202216965
46 BD*(1)C6-H9 0.014062832 - 0.606082027
47 BD*(1)C7-H8 0.017410913 - 0.583022616
48 RY(1)C1 2577 0.003472334 - 0.744958276
49 RY(2)C1 2578 0.001301285 - 1.212018110
50 RY(3)C1 2579 0.000400062 - 1.542699649
51 RY(4)C1 2580 0.000148341 - 1.360227207
52 RY(5)C1 2581 0.000137317 - 2.839525090
53 RY(6)C1 2582 0.000102819 - 0.658420284
54 RY(7)C1 2583 0.000067329 - 1.404357107
55 RY(8)C1 2584 0.000034999 - 2.456035312
56 RY(9)C1 2585 0.000015516 - 1.110773899
57 RY(10)C1 2586 0.000012540 - 1.766149324
58 RY(11)C1 2587 0.000003814 - 3.348644404
59 RY(12)C1 2588 0.000003483 - 3.514707242
60 RY(13)C1 2589 0.000000109 - 2.205089271
61 RY(14)C1 2590 0.000000132 - 3.758618289
62 RY(15)C1 2591 0.000000018 - 9.709052597
63 RY(16)C1 2592 0.000000000 - 3.429413031
64 RY(17)C1 2593 0.000000977 - 5.007914353
65 RY(18)C1 2594 0.000001875 - 4.292860101
66 RY(19)C1 2595 0.000000006 - 3.267540703
67 RY(20)C1 2596 0.000000002 - 5.081417026
68 RY(21)C1 2597 0.000000205 - 1.764103511
69 RY(22)C1 2598 0.000000004 - 4.330703831
70 RY(1)C2 2599 0.005398524 - 1.875643936
71 RY(2)C2 2600 0.003997874 - 0.745591578
72 RY(3)C2 2601 0.002831229 - 1.461296646
73 RY(4)C2 2602 0.000416332 - 1.900288633
74 RY(5)C2 2603 0.000380612 - 2.793854158
75 RY(6)C2 2604 0.000358155 - 3.932540749
76 RY(7)C2 2605 0.000341475 - 3.754556514
77 RY(8)C2 2606 0.000297507 - 1.261323132
78 RY(9)C2 2607 0.000228126 - 2.888036219
79 RY(10)C2 2608 0.000115744 - 2.905688065
80 RY(11)C2 2609 0.000032961 - 3.060889693
81 RY(12)C2 2610 0.000020780 - 3.031211317
82 RY(13)C2 2611 0.000017851 - 2.221983959
83 RY(14)C2 2612 0.000016666 - 1.823840872
84 RY(15)C2 2613 0.000005469 - 2.374595331
85 RY(16)C2 2614 0.000004030 - 2.857618608
86 RY(17)C2 2615 0.000001329 - 3.385183964
87 RY(18)C2 2616 0.000001679 - 3.966407145
88 RY(19)C2 2617 0.000000000 - 3.056629587
89 RY(20)C2 2618 0.000000070 - 11.798625374
90 RY(21)C2 2619 0.000000371 - 3.991417187
91 RY(22)C2 2620 0.000000030 - 1.201683199
92 RY(1)C3 2621 0.005351772 - 1.558866087
93 RY(2)C3 2622 0.001795742 - 1.294965917
94 RY(3)C3 2623 0.001494047 - 1.050997229
95 RY(4)C3 2624 0.000690627 - 1.988713900
96 RY(5)C3 2625 0.000535624 - 2.078538370
97 RY(6)C3 2626 0.000263136 - 2.775262308
98 RY(7)C3 2627 0.000152531 - 2.870487475
99 RY(8)C3 2628 0.000123361 - 2.599261086
100 RY(9)C3 2629 0.000057874 - 2.312523295
101 RY(10)C3 2630 0.000052047 - 2.238071654
102 RY(11)C3 2631 0.000039791 - 2.278432731
103 RY(12)C3 2632 0.000033223 - 2.627138937
104 RY(13)C3 2633 0.000014102 - 2.188862523
105 RY(14)C3 2634 0.000003519 - 2.517737878
106 RY(15)C3 2635 0.000004477 - 3.231532130
107 RY(16)C3 2636 0.000002191 - 9.585352841
108 RY(17)C3 2637 0.000000000 - 3.342695890
109 RY(18)C3 2638 0.000000083 - 2.784328577
110 RY(19)C3 2639 0.000000055 - 9.623007341
111 RY(20)C3 2640 0.000000868 - 3.708252652
112 RY(21)C3 2641 0.000000004 - 3.032823265
113 RY(22)C3 2642 0.000000285 - 2.870741167
114 RY(1)C4 2643 0.005433062 - 1.597827346
115 RY(2)C4 2644 0.002924584 - 0.951975815
116 RY(3)C4 2645 0.002633553 - 0.612219654
117 RY(4)C4 2646 0.001289785 - 1.087820219
118 RY(5)C4 2647 0.000529932 - 2.714760134
119 RY(6)C4 2648 0.000453743 - 1.788278660
120 RY(7)C4 2649 0.000199847 - 2.341890923
121 RY(8)C4 2650 0.000195259 - 2.077557120
122 RY(9)C4 2651 0.000099179 - 2.500294596
123 RY(10)C4 2652 0.000056427 - 5.669397873
124 RY(11)C4 2653 0.000039261 - 2.600683025
125 RY(12)C4 2654 0.000016146 - 2.760519469
126 RY(13)C4 2655 0.000009277 - 4.965963593
127 RY(14)C4 2656 0.000005301 - 7.622934943
128 RY(15)C4 2657 0.000004762 - 3.134607915
129 RY(16)C4 2658 0.000001324 - 1.660149205
130 RY(17)C4 2659 0.000002133 - 3.856166024
131 RY(18)C4 2660 0.000000202 - 8.638279789
132 RY(19)C4 2661 0.000000001 - 2.592871950
133 RY(20)C4 2662 0.000000000 - 3.511156024
134 RY(21)C4 2663 0.000000003 - 2.014123851
135 RY(22)C4 2664 0.000000626 - 3.793426829
136 RY(1)C5 2665 0.013503516 - 1.205144945
137 RY(2)C5 2666 0.005411739 - 1.802453888
138 RY(3)C5 2667 0.004600790 - 1.951342610
139 RY(4)C5 2668 0.001879808 - 2.460129140
140 RY(5)C5 2669 0.001817042 - 2.406012932
141 RY(6)C5 2670 0.000250832 - 3.050691641
142 RY(7)C5 2671 0.000249422 - 2.972657488
143 RY(8)C5 2672 0.000218119 - 1.183449179
144 RY(9)C5 2673 0.000159308 - 3.991115450
145 RY(10)C5 2674 0.000134643 - 3.360693954
146 RY(11)C5 2675 0.000051647 - 4.219490763
147 RY(12)C5 2676 0.000044137 - 1.047526757
148 RY(13)C5 2677 0.000010894 - 3.052223415
149 RY(14)C5 2678 0.000002161 - 2.855439620
150 RY(15)C5 2679 0.000000000 - 2.627598863
151 RY(16)C5 2680 0.000000223 - 2.003074001
152 RY(17)C5 2681 0.000000013 - 6.444253487
153 RY(18)C5 2682 0.000000956 - 1.646786739
154 RY(19)C5 2683 0.000001210 - 3.695713982
155 RY(20)C5 2684 0.000000510 - 3.042524117
156 RY(21)C5 2685 0.000001035 - 3.558858922
157 RY(22)C5 2686 0.000000000 - 3.000094324
158 RY(1)C6 2687 0.005433062 - 1.597827339
159 RY(2)C6 2688 0.002924584 - 0.951975819
160 RY(3)C6 2689 0.002633553 - 0.612219651
161 RY(4)C6 2690 0.001289785 - 1.087820223
162 RY(5)C6 2691 0.000529932 - 2.714760051
163 RY(6)C6 2692 0.000453743 - 1.788278660
164 RY(7)C6 2693 0.000199847 - 2.341891097
165 RY(8)C6 2694 0.000195259 - 2.077557122
166 RY(9)C6 2695 0.000099179 - 2.500295858
167 RY(10)C6 2696 0.000056427 - 5.669402679
168 RY(11)C6 2697 0.000039261 - 2.600682792
169 RY(12)C6 2698 0.000016146 - 2.760517072
170 RY(13)C6 2699 0.000009277 - 4.965948729
171 RY(14)C6 2700 0.000005301 - 7.622850020
172 RY(15)C6 2701 0.000004762 - 3.134648284
173 RY(16)C6 2702 0.000001324 - 1.660149131
174 RY(17)C6 2703 0.000002133 - 3.856169303
175 RY(18)C6 2704 0.000000202 - 8.638334020
176 RY(19)C6 2705 0.000000001 - 2.592867698
177 RY(20)C6 2706 0.000000000 - 3.511158808
178 RY(21)C6 2707 0.000000003 - 2.014122125
179 RY(22)C6 2708 0.000000626 - 3.793429167
180 RY(1)C7 2709 0.005351772 - 1.558866074
181 RY(2)C7 2710 0.001795742 - 1.294965920
182 RY(3)C7 2711 0.001494047 - 1.050997210
183 RY(4)C7 2712 0.000690627 - 1.988713820
184 RY(5)C7 2713 0.000535624 - 2.078538421
185 RY(6)C7 2714 0.000263136 - 2.775262271
186 RY(7)C7 2715 0.000152531 - 2.870486925
187 RY(8)C7 2716 0.000123361 - 2.599261304
188 RY(9)C7 2717 0.000057874 - 2.312522480
189 RY(10)C7 2718 0.000052047 - 2.238071667
190 RY(11)C7 2719 0.000039791 - 2.278421474
191 RY(12)C7 2720 0.000033223 - 2.627168388
192 RY(13)C7 2721 0.000014102 - 2.188860434
193 RY(14)C7 2722 0.000003519 - 2.517717408
194 RY(15)C7 2723 0.000004477 - 3.231508437
195 RY(16)C7 2724 0.000002191 - 9.585186567
196 RY(17)C7 2725 0.000000000 - 3.342709835
197 RY(18)C7 2726 0.000000083 - 2.781303999
198 RY(19)C7 2727 0.000000055 - 9.626044093
199 RY(20)C7 2728 0.000000868 - 3.708234430
200 RY(21)C7 2729 0.000000004 - 3.032998630
201 RY(22)C7 2730 0.000000285 - 2.870750541
202 RY(1)H8 2731 0.002111811 - 0.796842988
203 RY(2)H8 2732 0.000207438 - 2.757832536
204 RY(3)H8 2733 0.000176070 - 2.056531045
205 RY(4)H8 2734 0.000051788 - 2.380802106
206 RY(5)H8 2735 0.000025050 - 2.407997886
207 RY(1)H9 2736 0.002917691 - 0.691732280
208 RY(2)H9 2737 0.000236821 - 2.871320150
209 RY(3)H9 2738 0.000193216 - 1.976644429
210 RY(4)H9 2739 0.000043256 - 2.369432625
211 RY(5)H9 2740 0.000033925 - 2.425435592
212 RY(1)O10 2741 0.004803724 - 0.724894382
213 RY(2)O10 2742 0.002312635 - 0.768959147
214 RY(3)O10 2743 0.000605054 - 0.805686895
215 RY(4)O10 2744 0.000076371 - 2.823120878
216 RY(5)O10 2745 0.000059143 - 2.235300276
217 RY(6)O10 2746 0.000034155 - 1.127977449
218 RY(7)O10 2747 0.000031095 - 1.829724958
219 RY(8)O10 2748 0.000019624 - 2.479009309
220 RY(9)O10 2749 0.000010197 - 2.409949128
221 RY(10)O10 2750 0.000008685 - 1.275979703
222 RY(11)O10 2751 0.000003334 - 2.354699806
223 RY(12)O10 2752 0.000001472 - 8.462962706
224 RY(13)O10 2753 0.000000018 - 15.479897706
225 RY(14)O10 2754 0.000000221 - 5.565191099
226 RY(15)O10 2755 0.000000027 - 6.630160039
227 RY(16)O10 2756 0.000000000 - 6.507497782
228 RY(17)O10 2757 0.000000000 - 6.279294420
229 RY(18)O10 2758 0.000000000 - 7.009873812
230 RY(19)O10 2759 0.000000359 - 6.804528417
231 RY(20)O10 2760 0.000000150 - 4.488688995
232 RY(21)O10 2761 0.000000008 - 18.518667106
233 RY(22)O10 2762 0.000000002 - 17.462394025
234 RY(1)H11 2763 0.002917691 - 0.691732280
235 RY(2)H11 2764 0.000236821 - 2.871320150
236 RY(3)H11 2765 0.000193216 - 1.976644429
237 RY(4)H11 2766 0.000043256 - 2.369432625
238 RY(5)H11 2767 0.000033925 - 2.425435592
239 RY(1)H12 2768 0.002111811 - 0.796842988
240 RY(2)H12 2769 0.000207438 - 2.757832536
241 RY(3)H12 2770 0.000176070 - 2.056531045
242 RY(4)H12 2771 0.000051788 - 2.380802106
243 RY(5)H12 2772 0.000025050 - 2.407997886
244 RY(1)H13 2773 0.001232931 - 0.610682788
245 RY(2)H13 2774 0.000076979 - 2.087596878
246 RY(3)H13 2775 0.000066046 - 2.097569022
247 RY(4)H13 2776 0.000036865 - 2.785578447
248 RY(5)H13 2777 0.000025119 - 2.271851240
249 RY(1)H14 2778 0.002226012 - 0.620087225
250 RY(2)H14 2779 0.000088271 - 2.137240415
251 RY(3)H14 2780 0.000055690 - 2.018082977
252 RY(4)H14 2781 0.000046482 - 2.714365375
253 RY(5)H14 2782 0.000010080 - 2.380316692
254 RY(1)H15 2783 0.001232931 - 0.610682788
255 RY(2)H15 2784 0.000076979 - 2.087596878
256 RY(3)H15 2785 0.000066046 - 2.097569021
257 RY(4)H15 2786 0.000036865 - 2.785578447
258 RY(5)H15 2787 0.000025119 - 2.271851240

Quote

A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS.