WebMO Job Summary

146430: C6H6O phenol Cs, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C6H6O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -307.566880933 Hartree
Dipole Moment 1.3323 Debye
Server class (147415)
CPU time 94.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.6883295 0.18974224829
b 2.6254979 0.08757718315
c 1.7963684 0.05992040000

Partial Charges

Atom Symbol Charge
1 C -0.067238  
2 C -0.131081  
3 C -0.140310  
4 C -0.101725  
5 C 0.178501  
6 C 0.028203  
7 H 0.093589  
8 O -0.443929  
9 H 0.268328  
10 H 0.067548  
11 H 0.082892  
12 H 0.081012  
13 H 0.084210  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.16086
2 - 2 - -10.23976
3 - 2 - -10.18057
4 - 2 - -10.17872
5 - 2 - -10.17847
6 - 2 - -10.17259
7 - 2 - -10.1706
8 - 2 - -1.07
9 - 2 - -0.85949
10 - 2 - -0.75722
11 - 2 - -0.74631
12 - 2 - -0.63307
13 - 2 - -0.61051
14 - 2 - -0.55388
15 - 2 - -0.50649
16 - 2 - -0.47508
17 - 2 - -0.44638
18 - 2 - -0.43157
19 - 2 - -0.41822
20 - 2 - -0.3997
21 - 2 - -0.36978
22 - 2 - -0.34922
23 - 2 - -0.34618
24 - 2 - -0.2629
25 - 2 - -0.23409
26 - 0 - -0.02007
27 - 0 - -0.00472
28 - 0 - -0.0047
29 - 0 - 0.01029
30 - 0 - 0.02421
31 - 0 - 0.03781
32 - 0 - 0.04769
33 - 0 - 0.06184
34 - 0 - 0.06806
35 - 0 - 0.07648
36 - 0 - 0.0865
37 - 0 - 0.09147
38 - 0 - 0.09536
39 - 0 - 0.12913
40 - 0 - 0.13045
41 - 0 - 0.13495
42 - 0 - 0.13795
43 - 0 - 0.13806
44 - 0 - 0.14286
45 - 0 - 0.1457
46 - 0 - 0.15768
47 - 0 - 0.17223
48 - 0 - 0.18334
49 - 0 - 0.19566
50 - 0 - 0.19806
51 - 0 - 0.20268
52 - 0 - 0.20559
53 - 0 - 0.21329
54 - 0 - 0.21526
55 - 0 - 0.22747
56 - 0 - 0.23437
57 - 0 - 0.24806
58 - 0 - 0.25366
59 - 0 - 0.26075
60 - 0 - 0.27335
61 - 0 - 0.28698
62 - 0 - 0.3062
63 - 0 - 0.31632
64 - 0 - 0.33995
65 - 0 - 0.34696
66 - 0 - 0.35838
67 - 0 - 0.36244
68 - 0 - 0.44514
69 - 0 - 0.47474
70 - 0 - 0.48122
71 - 0 - 0.49695
72 - 0 - 0.51374
73 - 0 - 0.51831
74 - 0 - 0.52469
75 - 0 - 0.53228
76 - 0 - 0.53323
77 - 0 - 0.54359
78 - 0 - 0.54613
79 - 0 - 0.56202
80 - 0 - 0.58429
81 - 0 - 0.6053
82 - 0 - 0.61576
83 - 0 - 0.61973
84 - 0 - 0.63283
85 - 0 - 0.64077
86 - 0 - 0.65399
87 - 0 - 0.67106
88 - 0 - 0.68417
89 - 0 - 0.70161
90 - 0 - 0.71621
91 - 0 - 0.76049
92 - 0 - 0.7636
93 - 0 - 0.772
94 - 0 - 0.78446
95 - 0 - 0.80196
96 - 0 - 0.8103
97 - 0 - 0.82067
98 - 0 - 0.82376
99 - 0 - 0.83196
100 - 0 - 0.83856
101 - 0 - 0.85529
102 - 0 - 0.87146
103 - 0 - 0.87181
104 - 0 - 0.98683
105 - 0 - 0.99805
106 - 0 - 1.02575
107 - 0 - 1.06017
108 - 0 - 1.10079
109 - 0 - 1.10515
110 - 0 - 1.13691
111 - 0 - 1.1515
112 - 0 - 1.16248
113 - 0 - 1.20149
114 - 0 - 1.22061
115 - 0 - 1.23294
116 - 0 - 1.29567
117 - 0 - 1.30259
118 - 0 - 1.30634
119 - 0 - 1.33019
120 - 0 - 1.33374
121 - 0 - 1.34086
122 - 0 - 1.34358
123 - 0 - 1.3631
124 - 0 - 1.47726
125 - 0 - 1.49037
126 - 0 - 1.50491
127 - 0 - 1.54121
128 - 0 - 1.55234
129 - 0 - 1.55971
130 - 0 - 1.60587
131 - 0 - 1.61324
132 - 0 - 1.62722
133 - 0 - 1.64161
134 - 0 - 1.76419
135 - 0 - 1.77649
136 - 0 - 1.7882
137 - 0 - 1.80293
138 - 0 - 1.84934
139 - 0 - 1.96979
140 - 0 - 1.98788
141 - 0 - 2.01868
142 - 0 - 2.0781
143 - 0 - 2.10104
144 - 0 - 2.19754
145 - 0 - 2.2338
146 - 0 - 2.32456
147 - 0 - 2.33335
148 - 0 - 2.35271
149 - 0 - 2.38334
150 - 0 - 2.58053
151 - 0 - 2.62199
152 - 0 - 2.62247
153 - 0 - 2.63847
154 - 0 - 2.66945
155 - 0 - 2.68413
156 - 0 - 2.73448
157 - 0 - 2.74087
158 - 0 - 2.75645
159 - 0 - 2.77362
160 - 0 - 2.83709
161 - 0 - 2.8405
162 - 0 - 2.84863
163 - 0 - 2.85767
164 - 0 - 2.86855
165 - 0 - 2.95831
166 - 0 - 2.99959
167 - 0 - 3.04939
168 - 0 - 3.06392
169 - 0 - 3.11153
170 - 0 - 3.12629
171 - 0 - 3.12746
172 - 0 - 3.1961
173 - 0 - 3.20174
174 - 0 - 3.25454
175 - 0 - 3.28955
176 - 0 - 3.29093
177 - 0 - 3.29749
178 - 0 - 3.29913
179 - 0 - 3.35604
180 - 0 - 3.37423
181 - 0 - 3.40652
182 - 0 - 3.41954
183 - 0 - 3.44298
184 - 0 - 3.45258
185 - 0 - 3.54778
186 - 0 - 3.56909
187 - 0 - 3.56988
188 - 0 - 3.57283
189 - 0 - 3.59758
190 - 0 - 3.60022
191 - 0 - 3.65573
192 - 0 - 3.67818
193 - 0 - 3.74077
194 - 0 - 3.75259
195 - 0 - 3.75585
196 - 0 - 3.80128
197 - 0 - 3.81598
198 - 0 - 3.86948
199 - 0 - 3.89625
200 - 0 - 3.93188
201 - 0 - 3.93771
202 - 0 - 3.95907
203 - 0 - 4.01724
204 - 0 - 4.06782
205 - 0 - 4.42638
206 - 0 - 4.52905
207 - 0 - 4.62314
208 - 0 - 4.7936
209 - 0 - 4.82184
210 - 0 - 4.99808
211 - 0 - 5.27309
212 - 0 - 5.5564
213 - 0 - 5.96237
214 - 0 - 6.83308
215 - 0 - 6.94268
216 - 0 - 7.02213
217 - 0 - 7.28096
218 - 0 - 7.33271
219 - 0 - 23.60807
220 - 0 - 23.99702
221 - 0 - 23.9992
222 - 0 - 24.07365
223 - 0 - 24.10311
224 - 0 - 24.13177
225 - 0 - 49.98472
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.18173  
2 C -0.23680  
3 C -0.18344  
4 C -0.28423  
5 C 0.31698  
6 C -0.25442  
7 H 0.21782  
8 O -0.68463  
9 H 0.47302  
10 H 0.20038  
11 H 0.20533  
12 H 0.20627  
13 H 0.20543  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999165680 - -10.031887737
2 C1 Val(2S) 0.949514324 - -0.166354235
3 C1 Ryd(3S) 0.001197427 - 1.365506840
4 C1 Ryd(4S) 0.000086522 - 2.053768024
5 C1 Ryd(5S) 0.000006076 - 20.174297876
6 C1 Val(2p) 1.146833337 - -0.053405000
7 C1 Ryd(4p) 0.006406573 - 1.020388792
8 C1 Ryd(3p) 0.000270945 - 0.392981377
9 C1 Ryd(5p) 0.000087960 - 3.454273767
10 C1 Val(2p) 1.082145222 - -0.048963927
11 C1 Ryd(4p) 0.004829091 - 0.896621355
12 C1 Ryd(3p) 0.000399680 - 0.493441706
13 C1 Ryd(5p) 0.000161416 - 3.426119402
14 C1 Val(2p) 0.984312237 - -0.108846006
15 C1 Ryd(4p) 0.000928202 - 0.512527528
16 C1 Ryd(3p) 0.000348512 - 0.320589202
17 C1 Ryd(5p) 0.000016198 - 2.753664529
18 C1 Ryd(3d) 0.000780677 - 2.141549916
19 C1 Ryd(4d) 0.000709794 - 3.553685880
20 C1 Ryd(3d) 0.000281685 - 1.368122074
21 C1 Ryd(4d) 0.000094197 - 2.962134608
22 C1 Ryd(3d) 0.000302572 - 1.430889668
23 C1 Ryd(4d) 0.000123933 - 3.021932231
24 C1 Ryd(3d) 0.000744253 - 2.130320170
25 C1 Ryd(4d) 0.000529857 - 3.538472816
26 C1 Ryd(3d) 0.001375581 - 1.843766267
27 C1 Ryd(4d) 0.000076531 - 3.279433347
28 C2 Cor(1S) 1.999141509 - -10.024088396
29 C2 Val(2S) 0.946731223 - -0.161037586
30 C2 Ryd(3S) 0.001278029 - 0.988564713
31 C2 Ryd(4S) 0.000087947 - 1.566884204
32 C2 Ryd(5S) 0.000010788 - 21.110143515
33 C2 Val(2p) 1.061241417 - -0.049231957
34 C2 Ryd(4p) 0.004758679 - 0.770206289
35 C2 Ryd(3p) 0.000504072 - 0.584856923
36 C2 Ryd(5p) 0.000206609 - 3.346331872
37 C2 Val(2p) 1.172184270 - -0.053745462
38 C2 Ryd(4p) 0.006678970 - 1.074319016
39 C2 Ryd(3p) 0.000269254 - 0.487867373
40 C2 Ryd(5p) 0.000056130 - 3.399435126
41 C2 Val(2p) 1.036728928 - -0.107579221
42 C2 Ryd(4p) 0.001640257 - 0.500704344
43 C2 Ryd(3p) 0.000347009 - 0.320881173
44 C2 Ryd(5p) 0.000023210 - 2.758897722
45 C2 Ryd(3d) 0.000811169 - 2.090228700
46 C2 Ryd(4d) 0.000408878 - 3.472455583
47 C2 Ryd(3d) 0.000144253 - 1.497868647
48 C2 Ryd(4d) 0.000144506 - 2.992712061
49 C2 Ryd(3d) 0.000343948 - 1.394389195
50 C2 Ryd(4d) 0.000059131 - 2.893969706
51 C2 Ryd(3d) 0.000687424 - 2.190906362
52 C2 Ryd(4d) 0.000796560 - 3.534599688
53 C2 Ryd(3d) 0.001418389 - 1.849487423
54 C2 Ryd(4d) 0.000095448 - 3.220690344
55 C3 Cor(1S) 1.999166270 - -10.033390017
56 C3 Val(2S) 0.948016664 - -0.167585800
57 C3 Ryd(3S) 0.001338149 - 1.285562765
58 C3 Ryd(4S) 0.000120446 - 2.192039070
59 C3 Ryd(5S) 0.000006877 - 20.127873752
60 C3 Val(2p) 1.147609874 - -0.055783610
61 C3 Ryd(4p) 0.006684898 - 1.003585225
62 C3 Ryd(3p) 0.000249031 - 0.408694471
63 C3 Ryd(5p) 0.000089232 - 3.443950386
64 C3 Val(2p) 1.080832860 - -0.051613782
65 C3 Ryd(4p) 0.004924610 - 0.892896843
66 C3 Ryd(3p) 0.000375347 - 0.502285591
67 C3 Ryd(5p) 0.000151554 - 3.406806964
68 C3 Val(2p) 0.987490046 - -0.110647499
69 C3 Ryd(4p) 0.000963059 - 0.509522493
70 C3 Ryd(3p) 0.000334499 - 0.313599786
71 C3 Ryd(5p) 0.000016880 - 2.754934989
72 C3 Ryd(3d) 0.000740147 - 2.121118684
73 C3 Ryd(4d) 0.000685030 - 3.562818728
74 C3 Ryd(3d) 0.000281830 - 1.346524572
75 C3 Ryd(4d) 0.000101450 - 2.981571419
76 C3 Ryd(3d) 0.000306259 - 1.405856619
77 C3 Ryd(4d) 0.000146069 - 3.035678793
78 C3 Ryd(3d) 0.000769641 - 2.095326315
79 C3 Ryd(4d) 0.000531159 - 3.540648404
80 C3 Ryd(3d) 0.001424179 - 1.819094733
81 C3 Ryd(4d) 0.000086127 - 3.290875996
82 C4 Cor(1S) 1.999030604 - -10.031803674
83 C4 Val(2S) 0.947683277 - -0.170596215
84 C4 Ryd(3S) 0.001674502 - 0.924941621
85 C4 Ryd(4S) 0.000076342 - 1.791436511
86 C4 Ryd(5S) 0.000015306 - 21.059180648
87 C4 Val(2p) 1.134748054 - -0.067582712
88 C4 Ryd(4p) 0.004408908 - 1.054129669
89 C4 Ryd(3p) 0.000377587 - 0.564915509
90 C4 Ryd(5p) 0.000125567 - 3.296297931
91 C4 Val(2p) 1.106953978 - -0.067576363
92 C4 Ryd(4p) 0.006078763 - 0.944732236
93 C4 Ryd(3p) 0.000295320 - 0.628271738
94 C4 Ryd(5p) 0.000170026 - 3.274219521
95 C4 Val(2p) 1.075062014 - -0.120058282
96 C4 Ryd(4p) 0.001520141 - 0.497903184
97 C4 Ryd(3p) 0.000453830 - 0.360936359
98 C4 Ryd(5p) 0.000022808 - 2.727121765
99 C4 Ryd(3d) 0.000993037 - 2.057805985
100 C4 Ryd(4d) 0.000826710 - 3.641910024
101 C4 Ryd(3d) 0.000516262 - 1.257163505
102 C4 Ryd(4d) 0.000038791 - 3.086080888
103 C4 Ryd(3d) 0.000242758 - 1.304843838
104 C4 Ryd(4d) 0.000164294 - 3.120115010
105 C4 Ryd(3d) 0.000785324 - 2.035348564
106 C4 Ryd(4d) 0.000328450 - 3.599387700
107 C4 Ryd(3d) 0.001608654 - 1.796718477
108 C4 Ryd(4d) 0.000028040 - 3.390702198
109 C5 Cor(1S) 1.998768835 - -10.106444769
110 C5 Val(2S) 0.832643577 - -0.140074740
111 C5 Ryd(3S) 0.001135003 - 1.630450670
112 C5 Ryd(4S) 0.000109427 - 4.323338331
113 C5 Ryd(5S) 0.000017413 - 17.075711565
114 C5 Val(2p) 1.097446455 - -0.069919047
115 C5 Ryd(4p) 0.004114243 - 1.348984492
116 C5 Ryd(3p) 0.000730363 - 0.466710029
117 C5 Ryd(5p) 0.000187059 - 2.844903046
118 C5 Val(2p) 0.761441736 - -0.045116780
119 C5 Ryd(4p) 0.007828462 - 1.052915969
120 C5 Ryd(3p) 0.000394014 - 0.552345685
121 C5 Ryd(5p) 0.000122612 - 3.221282516
122 C5 Val(2p) 0.970346573 - -0.119164730
123 C5 Ryd(4p) 0.000774660 - 0.638305180
124 C5 Ryd(3p) 0.000571585 - 0.339779389
125 C5 Ryd(5p) 0.000073615 - 2.629840504
126 C5 Ryd(3d) 0.000705975 - 2.712190765
127 C5 Ryd(4d) 0.000730821 - 3.328487222
128 C5 Ryd(3d) 0.000366591 - 2.082622083
129 C5 Ryd(4d) 0.000071732 - 2.457096066
130 C5 Ryd(3d) 0.001242959 - 2.133894341
131 C5 Ryd(4d) 0.000082689 - 2.401533618
132 C5 Ryd(3d) 0.000821567 - 2.687770718
133 C5 Ryd(4d) 0.000940331 - 3.364785835
134 C5 Ryd(3d) 0.000919853 - 2.414733863
135 C5 Ryd(4d) 0.000430984 - 2.701984411
136 C6 Cor(1S) 1.999032932 - -10.025299826
137 C6 Val(2S) 0.948944112 - -0.164028929
138 C6 Ryd(3S) 0.001639599 - 0.962502321
139 C6 Ryd(4S) 0.000071620 - 1.508383397
140 C6 Ryd(5S) 0.000011183 - 21.298879604
141 C6 Val(2p) 1.139068460 - -0.062422026
142 C6 Ryd(4p) 0.004989982 - 1.044583473
143 C6 Ryd(3p) 0.000337027 - 0.571651188
144 C6 Ryd(5p) 0.000117073 - 3.296414557
145 C6 Val(2p) 1.103068374 - -0.056080826
146 C6 Ryd(4p) 0.005777338 - 1.015037121
147 C6 Ryd(3p) 0.000387491 - 0.583569636
148 C6 Ryd(5p) 0.000158487 - 3.276486135
149 C6 Val(2p) 1.043306626 - -0.111321451
150 C6 Ryd(4p) 0.001605727 - 0.520757458
151 C6 Ryd(3p) 0.000418337 - 0.354485905
152 C6 Ryd(5p) 0.000026453 - 2.729067739
153 C6 Ryd(3d) 0.000895828 - 2.082008030
154 C6 Ryd(4d) 0.000793712 - 3.630937441
155 C6 Ryd(3d) 0.000552842 - 1.289218154
156 C6 Ryd(4d) 0.000041630 - 3.062691818
157 C6 Ryd(3d) 0.000213811 - 1.332696469
158 C6 Ryd(4d) 0.000149469 - 3.097174922
159 C6 Ryd(3d) 0.000855116 - 2.075952483
160 C6 Ryd(4d) 0.000297985 - 3.596774829
161 C6 Ryd(3d) 0.001597747 - 1.814683834
162 C6 Ryd(4d) 0.000056412 - 3.370815071
163 H7 Val(1S) 0.780589883 - 0.049169456
164 H7 Ryd(2S) 0.000766810 - 1.169249590
165 H7 Ryd(3S) 0.000145452 - 1.826280354
166 H7 Ryd(2p) 0.000300723 - 2.808666275
167 H7 Ryd(2p) 0.000162742 - 2.684943320
168 H7 Ryd(2p) 0.000212700 - 1.953140991
169 O8 Cor(1S) 1.999750916 - -18.945537203
170 O8 Val(2S) 1.655274023 - -0.917688726
171 O8 Ryd(3S) 0.000226367 - 1.295037341
172 O8 Ryd(4S) 0.000135922 - 1.847101951
173 O8 Ryd(5S) 0.000000483 - 49.651480173
174 O8 Val(2p) 1.638955071 - -0.317609398
175 O8 Ryd(3p) 0.002440567 - 0.724893177
176 O8 Ryd(4p) 0.000035499 - 1.480113300
177 O8 Ryd(5p) 0.000031055 - 5.214088847
178 O8 Val(2p) 1.489307791 - -0.326343635
179 O8 Ryd(3p) 0.001435075 - 0.535851701
180 O8 Ryd(4p) 0.000192674 - 1.323941642
181 O8 Ryd(5p) 0.000037215 - 4.948087224
182 O8 Val(2p) 1.878815691 - -0.327234602
183 O8 Ryd(3p) 0.002091758 - 0.452209242
184 O8 Ryd(4p) 0.000060154 - 1.103540010
185 O8 Ryd(5p) 0.000005371 - 4.790996708
186 O8 Ryd(3d) 0.003091786 - 1.912363073
187 O8 Ryd(4d) 0.000096215 - 7.026501345
188 O8 Ryd(3d) 0.002502436 - 1.461232510
189 O8 Ryd(4d) 0.000008909 - 6.731672819
190 O8 Ryd(3d) 0.001309046 - 1.740310184
191 O8 Ryd(4d) 0.000024775 - 6.901242258
192 O8 Ryd(3d) 0.005918096 - 2.058403417
193 O8 Ryd(4d) 0.000015163 - 7.039611670
194 O8 Ryd(3d) 0.002866836 - 1.816977081
195 O8 Ryd(4d) 0.000004561 - 6.895381790
196 H9 Val(1S) 0.524536606 - 0.091572036
197 H9 Ryd(2S) 0.000619881 - 1.256265016
198 H9 Ryd(3S) 0.000436814 - 1.595412903
199 H9 Ryd(2p) 0.000262780 - 2.811636147
200 H9 Ryd(2p) 0.000354733 - 2.201325899
201 H9 Ryd(2p) 0.000766695 - 1.911681777
202 H10 Val(1S) 0.797760310 - 0.025983085
203 H10 Ryd(2S) 0.000986251 - 1.104058369
204 H10 Ryd(3S) 0.000143036 - 1.859130415
205 H10 Ryd(2p) 0.000353320 - 2.800452598
206 H10 Ryd(2p) 0.000132321 - 2.655584584
207 H10 Ryd(2p) 0.000240606 - 1.936238140
208 H11 Val(1S) 0.793285815 - 0.045087430
209 H11 Ryd(2S) 0.000561856 - 1.027223921
210 H11 Ryd(3S) 0.000152226 - 2.025002843
211 H11 Ryd(2p) 0.000326373 - 2.802602521
212 H11 Ryd(2p) 0.000136640 - 2.644350506
213 H11 Ryd(2p) 0.000202983 - 1.914741846
214 H12 Val(1S) 0.792444707 - 0.050648368
215 H12 Ryd(2S) 0.000469251 - 1.016009276
216 H12 Ryd(3S) 0.000145908 - 2.038342127
217 H12 Ryd(2p) 0.000048983 - 2.550119738
218 H12 Ryd(2p) 0.000406619 - 2.894774814
219 H12 Ryd(2p) 0.000214140 - 1.923635092
220 H13 Val(1S) 0.793210237 - 0.047989330
221 H13 Ryd(2S) 0.000543147 - 1.020126404
222 H13 Ryd(3S) 0.000151514 - 2.035395439
223 H13 Ryd(2p) 0.000332199 - 2.808539578
224 H13 Ryd(2p) 0.000130087 - 2.640394002
225 H13 Ryd(2p) 0.000199672 - 1.916334124

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(36.07%)p1.77(63.82%)d0.00(0.11%) 0.999721544 - -0.062145734
2 BD(1)C2(C1) 2s(35.53%)p1.81(64.35%)d0.00(0.12%) 0.995102205 - -0.059456026
3 BD(1)C1(C6) 1s(35.60%)p1.81(64.29%)d0.00(0.12%) 0.986959839 - -0.059544252
4 BD(1)C6(C1) 6s(36.51%)p1.74(63.38%)d0.00(0.11%) 1.002888615 - -0.061868970
5 BD(2)C1(C6) 1s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.985161164 - -0.109755794
6 BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.044709475 - -0.112424313
7 BD(1)C1(H13) 1s(28.21%)p2.54(71.74%)d0.00(0.05%) 1.199152682 - -0.128842904
8 BD(1)H13(C1) 13s(99.96%)p0.00(0.04%) 0.793567542 - 0.050025397
9 BD(1)C2(C3) 2s(35.55%)p1.81(64.33%)d0.00(0.12%) 0.992587420 - -0.058254486
10 BD(1)C3(C2) 3s(36.21%)p1.76(63.68%)d0.00(0.11%) 1.001747445 - -0.063273652
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.037825300 - -0.108801504
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.988286535 - -0.111298132
13 BD(1)C2(H12) 2s(28.79%)p2.47(71.16%)d0.00(0.04%) 1.200118283 - -0.127262301
14 BD(1)H12(C2) 12s(99.96%)p0.00(0.04%) 0.792804364 - 0.052622603
15 BD(1)C3(C4) 3s(35.43%)p1.82(64.46%)d0.00(0.12%) 0.983280329 - -0.062263827
16 BD(1)C4(C3) 4s(36.77%)p1.72(63.12%)d0.00(0.12%) 1.007509504 - -0.069613198
17 BD(1)C3(H11) 3s(28.25%)p2.54(71.70%)d0.00(0.05%) 1.198958745 - -0.131258914
18 BD(1)H11(C3) 11s(99.96%)p0.00(0.04%) 0.793644292 - 0.047141392
19 BD(1)C4(C5) 4s(34.65%)p1.88(65.21%)d0.00(0.14%) 0.994984188 - -0.073085171
20 BD(1)C5(C4) 5s(37.95%)p1.63(62.00%)d0.00(0.06%) 1.010690171 - -0.082504888
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.076392232 - -0.121615873
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.971348047 - -0.120138959
23 BD(1)C4(H10) 4s(28.44%)p2.51(71.51%)d0.00(0.05%) 1.193985721 - -0.142665343
24 BD(1)H10(C4) 10s(99.95%)p0.00(0.05%) 0.798147219 - 0.028333425
25 BD(1)C5(C6) 5s(37.34%)p1.68(62.61%)d0.00(0.05%) 1.012435370 - -0.079518931
26 BD(1)C6(C5) 6s(34.29%)p1.91(65.56%)d0.00(0.15%) 0.986006347 - -0.064861115
27 BD(1)C5(O8) 5s(24.45%)p3.08(75.43%)d0.00(0.12%) 0.673217073 - -0.077189904
28 BD(1)O8(C5) 8s(34.53%)p1.89(65.21%)d0.01(0.25%) 1.346192673 - -0.498908114
29 BD(1)C6(H7) 6s(29.08%)p2.44(70.88%)d0.00(0.04%) 1.209308422 - -0.135387349
30 BD(1)H7(C6) 7s(99.96%)p0.00(0.04%) 0.780953818 - 0.051506316
31 BD(1)O8(H9) 8s(20.80%)p3.79(78.84%)d0.02(0.36%) 1.469898157 - -0.450370762
32 BD(1)H9(O8) 9s(99.96%)p0.00(0.04%) 0.524737820 - 0.097705656
33 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999168214 - -10.032113928
34 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999144373 - -10.024347608
35 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999168974 - -10.033608147
36 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999032015 - -10.032240598
37 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998773871 - -10.106510236
38 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999034621 - -10.025604975
39 CR(1)O8 s(100.00%)p0.00(0.00%) 1.999750391 - -18.946052558
40 LP(1)O8 s(44.59%)p1.24(55.26%)d0.00(0.14%) 1.980877388 - -0.613577370
41 LP(2)O8 s(0.00%)p1.00(99.81%)d0.00(0.19%) 1.882968353 - -0.330093477
42 RY*(1)C1 s(0.29%)p99.99(89.31%)d36.22(10.40%) 0.006342244 - 1.271973681
43 RY*(2)C1 s(0.06%)p99.99(99.06%)d13.93(0.88%) 0.002262758 - 1.316500555
44 RY*(3)C1 s(0.00%)p1.00(72.41%)d0.38(27.59%) 0.000731816 - 0.559632005
45 RY*(4)C1 s(30.96%)p0.74(22.82%)d1.49(46.22%) 0.000691834 - 1.512589576
46 RY*(5)C1 s(19.71%)p1.46(28.77%)d2.61(51.51%) 0.000525721 - 2.009863769
47 RY*(6)C1 s(0.00%)p1.00(0.16%)d99.99(99.84%) 0.000477417 - 2.664374225
48 RY*(7)C1 s(44.19%)p0.32(13.93%)d0.95(41.89%) 0.000217276 - 2.591733028
49 RY*(8)C1 s(37.05%)p0.07(2.55%)d1.63(60.40%) 0.000122320 - 1.886211001
50 RY*(9)C1 s(21.95%)p1.52(33.36%)d2.04(44.69%) 0.000050604 - 1.590652346
51 RY*(10)C1 s(0.81%)p99.99(84.62%)d17.91(14.57%) 0.000041342 - 2.723105864
52 RY*(11)C1 s(0.00%)p1.00(45.06%)d1.22(54.94%) 0.000037138 - 1.254001505
53 RY*(12)C1 s(1.80%)p22.34(40.12%)d32.33(58.08%) 0.000035875 - 2.284193304
54 RY*(13)C1 s(1.56%)p26.14(40.81%)d36.93(57.63%) 0.000010189 - 2.529100195
55 RY*(14)C1 s(10.75%)p5.51(59.26%)d2.79(29.99%) 0.000012604 - 2.818182501
56 RY*(15)C1 s(0.00%)p1.00(20.80%)d3.81(79.20%) -0.000000000 - 1.347209324
57 RY*(16)C1 s(0.00%)p1.00(1.93%)d50.89(98.07%) 0.000000000 - 2.682845990
58 RY*(17)C1 s(0.00%)p1.00(98.68%)d0.01(1.32%) 0.000000000 - 2.805560453
59 RY*(18)C1 s(0.00%)p1.00(61.00%)d0.64(39.00%) -0.000000000 - 1.057146126
60 RY*(19)C1 s(1.04%)p48.84(50.94%)d46.03(48.01%) 0.000002805 - 1.757969865
61 RY*(20)C1 s(33.79%)p0.66(22.37%)d1.30(43.84%) 0.000001540 - 2.510044405
62 RY*(21)C1 s(95.71%)p0.02(1.93%)d0.02(2.36%) 0.000000872 - 19.528492512
63 RY*(22)C1 s(0.44%)p23.20(10.31%)d99.99(89.25%) 0.000000682 - 3.416050852
64 RY*(1)C2 s(1.57%)p57.43(90.04%)d5.35(8.39%) 0.006381891 - 1.293070398
65 RY*(2)C2 s(0.01%)p1.00(99.44%)d0.01(0.55%) 0.002185552 - 1.351623733
66 RY*(3)C2 s(0.00%)p1.00(80.77%)d0.24(19.23%) 0.001267498 - 0.443755503
67 RY*(4)C2 s(0.79%)p64.29(50.58%)d61.81(48.63%) 0.000741173 - 1.328645979
68 RY*(5)C2 s(45.58%)p0.06(2.70%)d1.13(51.71%) 0.000634165 - 1.717267665
69 RY*(6)C2 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000334379 - 3.138692896
70 RY*(7)C2 s(55.57%)p0.23(12.52%)d0.57(31.91%) 0.000196625 - 1.892979973
71 RY*(8)C2 s(30.06%)p0.12(3.58%)d2.21(66.36%) 0.000119555 - 1.424874209
72 RY*(9)C2 s(0.23%)p99.99(75.75%)d99.99(24.02%) 0.000049408 - 2.658866307
73 RY*(10)C2 s(17.82%)p3.53(62.95%)d1.08(19.24%) 0.000039094 - 3.772716691
74 RY*(11)C2 s(32.01%)p0.91(29.11%)d1.21(38.88%) 0.000039430 - 2.749325540
75 RY*(12)C2 s(0.32%)p74.53(23.83%)d99.99(75.85%) 0.000014052 - 3.091286905
76 RY*(13)C2 s(25.55%)p0.30(7.64%)d2.62(66.81%) 0.000003342 - 2.760483686
77 RY*(14)C2 s(80.14%)p0.23(18.29%)d0.02(1.57%) 0.000000408 - 17.548620616
78 RY*(15)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000522 - 1.345708328
79 RY*(16)C2 s(9.12%)p7.61(69.36%)d2.36(21.52%) 0.000000424 - 2.769254502
80 RY*(17)C2 s(0.00%)p1.00(17.15%)d4.83(82.85%) 0.000001886 - 1.252502743
81 RY*(18)C2 s(0.00%)p1.00(2.06%)d47.58(97.94%) 0.000000919 - 2.965921769
82 RY*(19)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000436 - 0.409921416
83 RY*(20)C2 s(0.18%)p99.99(49.11%)d99.99(50.71%) 0.000008988 - 1.836481370
84 RY*(21)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000302 - 2.804142474
85 RY*(22)C2 s(1.20%)p4.36(5.23%)d77.99(93.57%) 0.000000378 - 3.472696576
86 RY*(1)C3 s(0.46%)p99.99(90.30%)d20.14(9.24%) 0.006486650 - 1.265216971
87 RY*(2)C3 s(0.54%)p99.99(98.85%)d1.14(0.61%) 0.002330502 - 1.270557009
88 RY*(3)C3 s(0.00%)p1.00(72.27%)d0.38(27.73%) 0.000798605 - 0.541777085
89 RY*(4)C3 s(54.73%)p0.11(6.05%)d0.72(39.22%) 0.000709635 - 1.791469335
90 RY*(5)C3 s(1.90%)p19.10(36.30%)d32.51(61.79%) 0.000569957 - 1.736972183
91 RY*(6)C3 s(0.00%)p1.00(1.09%)d91.14(98.91%) 0.000467773 - 2.758157502
92 RY*(7)C3 s(37.72%)p0.39(14.89%)d1.26(47.38%) 0.000194314 - 2.732426990
93 RY*(8)C3 s(6.75%)p2.38(16.04%)d11.44(77.22%) 0.000126133 - 1.634561344
94 RY*(9)C3 s(61.24%)p0.05(3.15%)d0.58(35.61%) 0.000114246 - 1.892720816
95 RY*(10)C3 s(0.00%)p1.00(27.40%)d2.65(72.60%) 0.000087179 - 1.237062286
96 RY*(11)C3 s(0.17%)p99.99(91.46%)d48.30(8.37%) 0.000043498 - 2.513374782
97 RY*(12)C3 s(4.79%)p11.20(53.69%)d8.66(41.51%) 0.000037844 - 2.342898343
98 RY*(13)C3 s(5.59%)p5.65(31.61%)d11.23(62.80%) 0.000014443 - 3.395761628
99 RY*(14)C3 s(20.38%)p0.45(9.18%)d3.46(70.45%) 0.000004850 - 2.818526853
100 RY*(15)C3 s(12.71%)p5.95(75.59%)d0.92(11.70%) 0.000011719 - 2.660344883
101 RY*(16)C3 s(0.00%)p1.00(1.40%)d70.65(98.60%) -0.000000000 - 2.698845870
102 RY*(17)C3 s(0.00%)p1.00(83.88%)d0.19(16.12%) 0.000000000 - 0.460130973
103 RY*(18)C3 s(0.00%)p1.00(97.39%)d0.03(2.61%) -0.000000000 - 2.809864039
104 RY*(19)C3 s(2.31%)p25.07(57.94%)d17.20(39.75%) 0.000000898 - 1.632345551
105 RY*(20)C3 s(89.88%)p0.10(8.74%)d0.02(1.38%) 0.000001551 - 18.576232460
106 RY*(21)C3 s(0.00%)p1.00(16.61%)d5.02(83.39%) 0.000000000 - 1.842501548
107 RY*(22)C3 s(0.95%)p6.72(6.36%)d97.83(92.69%) 0.000000365 - 3.412200112
108 RY*(1)C4 s(0.07%)p99.99(86.60%)d99.99(13.33%) 0.005885644 - 1.294305783
109 RY*(2)C4 s(1.11%)p87.23(97.17%)d1.54(1.72%) 0.002809238 - 1.098732358
110 RY*(3)C4 s(61.53%)p0.10(6.27%)d0.52(32.20%) 0.001121230 - 1.530713101
111 RY*(4)C4 s(0.00%)p1.00(76.37%)d0.31(23.63%) 0.001003969 - 0.439966074
112 RY*(5)C4 s(0.00%)p1.00(4.89%)d19.47(95.11%) 0.000432800 - 2.357159197
113 RY*(6)C4 s(20.01%)p1.76(35.26%)d2.24(44.73%) 0.000293379 - 1.359245715
114 RY*(7)C4 s(4.58%)p13.84(63.34%)d7.01(32.08%) 0.000256841 - 2.536923873
115 RY*(8)C4 s(0.00%)p1.00(47.79%)d1.09(52.21%) 0.000191896 - 0.966075929
116 RY*(9)C4 s(40.97%)p0.77(31.51%)d0.67(27.52%) 0.000143793 - 1.979301139
117 RY*(10)C4 s(12.65%)p4.84(61.29%)d2.06(26.05%) 0.000074900 - 4.312977534
118 RY*(11)C4 s(3.38%)p15.16(51.24%)d13.42(45.38%) 0.000038343 - 1.853820790
119 RY*(12)C4 s(3.78%)p3.57(13.48%)d21.90(82.75%) 0.000037478 - 1.878511926
120 RY*(13)C4 s(91.06%)p0.04(4.04%)d0.05(4.90%) 0.000002891 - 19.391022727
121 RY*(14)C4 s(2.80%)p12.01(33.67%)d22.65(63.52%) 0.000008297 - 2.494597395
122 RY*(15)C4 s(9.14%)p3.08(28.15%)d6.86(62.71%) 0.000007318 - 3.068953365
123 RY*(16)C4 s(0.22%)p99.99(40.35%)d99.99(59.43%) 0.000012206 - 1.727750168
124 RY*(17)C4 s(48.68%)p0.96(46.71%)d0.09(4.61%) 0.000004330 - 1.994851142
125 RY*(18)C4 s(0.00%)p1.00(4.64%)d20.54(95.36%) -0.000000000 - 2.292549161
126 RY*(19)C4 s(0.00%)p1.00(40.48%)d1.47(59.52%) -0.000000000 - 1.277944693
127 RY*(20)C4 s(0.00%)p1.00(98.12%)d0.02(1.88%) 0.000000000 - 2.816588937
128 RY*(21)C4 s(0.00%)p1.00(27.75%)d2.60(72.25%) 0.000000000 - 2.205438147
129 RY*(22)C4 s(0.16%)p6.82(1.09%)d99.99(98.75%) 0.000001130 - 3.518336664
130 RY*(1)C5 s(1.79%)p53.99(96.46%)d0.98(1.75%) 0.007017110 - 1.183111520
131 RY*(2)C5 s(2.84%)p27.94(79.43%)d6.24(17.73%) 0.003130878 - 1.486689455
132 RY*(3)C5 s(24.65%)p1.19(29.46%)d1.86(45.89%) 0.001731982 - 1.620341214
133 RY*(4)C5 s(0.00%)p1.00(14.53%)d5.88(85.47%) 0.001398293 - 1.845025094
134 RY*(5)C5 s(1.45%)p32.55(47.09%)d35.57(51.46%) 0.001112921 - 2.784541901
135 RY*(6)C5 s(21.17%)p0.34(7.20%)d3.38(71.63%) 0.000715535 - 1.953272521
136 RY*(7)C5 s(0.00%)p1.00(1.05%)d94.46(98.95%) 0.000483067 - 2.782683955
137 RY*(8)C5 s(0.00%)p1.00(77.08%)d0.30(22.92%) 0.000300997 - 1.102391739
138 RY*(9)C5 s(3.87%)p1.32(5.10%)d23.50(91.02%) 0.000275220 - 2.154449857
139 RY*(10)C5 s(52.37%)p0.18(9.63%)d0.73(38.00%) 0.000163355 - 1.698222506
140 RY*(11)C5 s(29.75%)p0.62(18.55%)d1.74(51.71%) 0.000106409 - 5.713703847
141 RY*(12)C5 s(23.32%)p2.41(56.14%)d0.88(20.55%) 0.000057449 - 3.143673672
142 RY*(13)C5 s(16.58%)p2.44(40.43%)d2.59(42.99%) 0.000031741 - 3.047916075
143 RY*(14)C5 s(2.93%)p23.11(67.65%)d10.05(29.42%) 0.000018963 - 3.077705655
144 RY*(15)C5 s(94.36%)p0.02(2.11%)d0.04(3.53%) 0.000001280 - 13.972956090
145 RY*(16)C5 s(0.00%)p1.00(0.58%)d99.99(99.42%) 0.000000000 - 1.720905204
146 RY*(17)C5 s(0.00%)p1.00(89.92%)d0.11(10.08%) -0.000000000 - 0.539882580
147 RY*(18)C5 s(0.00%)p1.00(17.68%)d4.66(82.32%) -0.000000000 - 1.935623320
148 RY*(19)C5 s(0.00%)p1.00(99.21%)d0.01(0.79%) -0.000000000 - 2.757533519
149 RY*(20)C5 s(15.55%)p4.76(73.97%)d0.67(10.48%) 0.000003652 - 2.642789745
150 RY*(21)C5 s(1.23%)p53.83(66.05%)d26.67(32.72%) 0.000004345 - 1.619627190
151 RY*(22)C5 s(8.40%)p0.08(0.70%)d10.82(90.90%) 0.000001404 - 3.611762495
152 RY*(1)C6 s(0.04%)p99.99(90.19%)d99.99(9.77%) 0.006134903 - 1.307247752
153 RY*(2)C6 s(0.24%)p99.99(97.97%)d7.51(1.79%) 0.002764507 - 1.142235579
154 RY*(3)C6 s(0.00%)p1.00(91.97%)d0.09(8.03%) 0.001023515 - 0.441770566
155 RY*(4)C6 s(55.49%)p0.08(4.51%)d0.72(39.99%) 0.000971725 - 1.622230876
156 RY*(5)C6 s(13.60%)p3.45(46.89%)d2.90(39.50%) 0.000443445 - 1.227165619
157 RY*(6)C6 s(0.00%)p1.00(2.02%)d48.41(97.98%) 0.000384076 - 2.309312395
158 RY*(7)C6 s(4.87%)p10.27(50.04%)d9.25(45.09%) 0.000231824 - 2.669446823
159 RY*(8)C6 s(0.00%)p1.00(15.13%)d5.61(84.87%) 0.000197829 - 1.417587815
160 RY*(9)C6 s(42.38%)p0.46(19.67%)d0.90(37.95%) 0.000108793 - 1.605960659
161 RY*(10)C6 s(30.60%)p0.54(16.65%)d1.72(52.75%) 0.000092874 - 2.376249677
162 RY*(11)C6 s(0.91%)p59.52(54.16%)d49.38(44.93%) 0.000036893 - 2.421952192
163 RY*(12)C6 s(6.70%)p6.96(46.68%)d6.95(46.61%) 0.000041187 - 3.245732972
164 RY*(13)C6 s(94.59%)p0.04(4.10%)d0.01(1.31%) 0.000002794 - 20.035241749
165 RY*(14)C6 s(19.32%)p2.81(54.34%)d1.36(26.34%) 0.000006610 - 2.589419294
166 RY*(15)C6 s(8.94%)p6.30(56.29%)d3.89(34.77%) 0.000009558 - 1.761476176
167 RY*(16)C6 s(0.00%)p1.00(18.51%)d4.40(81.49%) 0.000000000 - 2.139777405
168 RY*(17)C6 s(0.00%)p1.00(72.40%)d0.38(27.60%) -0.000000000 - 1.058042351
169 RY*(18)C6 s(0.00%)p1.00(1.54%)d63.95(98.46%) -0.000000000 - 2.227024344
170 RY*(19)C6 s(15.25%)p2.18(33.30%)d3.37(51.45%) 0.000008239 - 1.682447062
171 RY*(20)C6 s(5.27%)p4.59(24.20%)d13.39(70.53%) 0.000008051 - 2.959954525
172 RY*(21)C6 s(0.00%)p1.00(98.47%)d0.02(1.53%) -0.000000000 - 2.793680452
173 RY*(22)C6 s(1.92%)p0.62(1.18%)d50.55(96.90%) 0.000001069 - 3.461808965
174 RY*(1)H7 s(99.93%)p0.00(0.07%) 0.000768187 - 1.168815142
175 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000212700 - 1.953140991
176 RY*(3)H7 s(86.56%)p0.16(13.44%) 0.000162424 - 2.108568294
177 RY*(4)H7 s(3.93%)p24.44(96.07%) 0.000038701 - 2.601160532
178 RY*(5)H7 s(9.62%)p9.39(90.38%) 0.000042480 - 2.608258711
179 RY*(1)O8 s(1.32%)p73.03(96.31%)d1.80(2.37%) 0.002259341 - 0.813539652
180 RY*(2)O8 s(0.00%)p1.00(92.59%)d0.08(7.41%) 0.001757789 - 0.674359224
181 RY*(3)O8 s(1.27%)p42.98(54.60%)d34.74(44.13%) 0.000333974 - 1.314849730
182 RY*(4)O8 s(3.96%)p5.36(21.20%)d18.91(74.84%) 0.000232716 - 1.766332184
183 RY*(5)O8 s(68.40%)p0.10(6.63%)d0.37(24.97%) 0.000170324 - 1.911435119
184 RY*(6)O8 s(0.00%)p1.00(1.03%)d95.96(98.97%) 0.000082812 - 1.619610849
185 RY*(7)O8 s(7.61%)p10.65(81.02%)d1.50(11.38%) 0.000052744 - 3.802586781
186 RY*(8)O8 s(12.52%)p5.78(72.41%)d1.20(15.07%) 0.000023180 - 1.295827401
187 RY*(9)O8 s(0.23%)p99.99(96.51%)d14.25(3.26%) 0.000003311 - 1.713581638
188 RY*(10)O8 s(0.27%)p99.99(97.60%)d7.94(2.13%) 0.000003194 - 5.056711603
189 RY*(11)O8 s(0.00%)p1.00(99.59%)d0.00(0.41%) 0.000005733 - 1.015568278
190 RY*(12)O8 s(3.79%)p5.83(22.06%)d19.58(74.15%) 0.000011901 - 1.587378552
191 RY*(13)O8 s(99.85%)p0.00(0.12%)d0.00(0.02%) 0.000000014 - 49.681991600
192 RY*(14)O8 s(0.03%)p93.46(2.72%)d99.99(97.25%) 0.000000742 - 6.634115833
193 RY*(15)O8 s(95.38%)p0.04(3.56%)d0.01(1.06%) 0.000001120 - 1.191299537
194 RY*(16)O8 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000000000 - 6.595209648
195 RY*(17)O8 s(0.00%)p1.00(5.55%)d17.03(94.45%) 0.000002758 - 1.717620070
196 RY*(18)O8 s(0.00%)p1.00(1.41%)d70.00(98.59%) 0.000000036 - 6.785399315
197 RY*(19)O8 s(5.39%)p8.36(45.09%)d9.18(49.51%) 0.000003361 - 3.177218734
198 RY*(20)O8 s(0.06%)p4.89(0.29%)d99.99(99.65%) 0.000000587 - 7.001374941
199 RY*(21)O8 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000659 - 4.776295224
200 RY*(22)O8 s(0.00%)p1.00(0.57%)d99.99(99.43%) 0.000000195 - 6.823320267
201 RY*(1)H9 s(0.00%)p1.00(100.00%) 0.000766695 - 1.911681777
202 RY*(2)H9 s(77.15%)p0.30(22.85%) 0.000743616 - 1.578593525
203 RY*(3)H9 s(89.38%)p0.12(10.62%) 0.000476605 - 1.556702336
204 RY*(4)H9 s(25.18%)p2.97(74.82%) 0.000246436 - 2.114439665
205 RY*(5)H9 s(8.34%)p10.99(91.66%) 0.000006338 - 2.608770818
206 RY*(1)H10 s(100.00%)p0.00(0.00%) 0.000987054 - 1.104477616
207 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000240606 - 1.936238140
208 RY*(3)H10 s(87.85%)p0.14(12.15%) 0.000157860 - 2.114438605
209 RY*(4)H10 s(2.98%)p32.50(97.02%) 0.000039635 - 2.585204037
210 RY*(5)H10 s(9.21%)p9.85(90.79%) 0.000043469 - 2.612755368
211 RY*(1)H11 s(98.45%)p0.02(1.55%) 0.000570174 - 1.119871068
212 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000202983 - 1.914741846
213 RY*(3)H11 s(93.69%)p0.07(6.31%) 0.000160742 - 2.156396273
214 RY*(4)H11 s(1.54%)p63.88(98.46%) 0.000043263 - 2.580475420
215 RY*(5)H11 s(6.36%)p14.73(93.64%) 0.000044439 - 2.640383068
216 RY*(1)H12 s(96.86%)p0.03(3.14%) 0.000483411 - 1.177233417
217 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000214140 - 1.923635092
218 RY*(3)H12 s(96.94%)p0.03(3.06%) 0.000150573 - 2.119880050
219 RY*(4)H12 s(0.01%)p1.00(99.99%) 0.000048965 - 2.550047005
220 RY*(5)H12 s(6.24%)p15.03(93.76%) 0.000028154 - 2.650111248
221 RY*(1)H13 s(98.41%)p0.02(1.59%) 0.000551386 - 1.118530779
222 RY*(2)H13 s(0.00%)p1.00(100.00%) 0.000199672 - 1.916334124
223 RY*(3)H13 s(94.00%)p0.06(6.00%) 0.000159591 - 2.161363615
224 RY*(4)H13 s(1.38%)p71.33(98.62%) 0.000045061 - 2.586295966
225 RY*(5)H13 s(6.26%)p14.99(93.74%) 0.000043605 - 2.636228995

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1648, 1649 1.978760830 - -0.695231976
2 BD(1)C1-C6 1650, 1651 1.976005037 - -0.699714063
3 BD(2)C1-C6 1652, 1653 1.694963980 - -0.252622797
4 BD(1)C1-H13 1654, 1655 1.979112547 - -0.515057662
5 BD(1)C2-C3 1656, 1657 1.978501643 - -0.697563164
6 BD(2)C2-C3 1658, 1659 1.679514744 - -0.250692063
7 BD(1)C2-H12 1660, 1661 1.979094510 - -0.513089041
8 BD(1)C3-C4 1662, 1663 1.975375688 - -0.701879863
9 BD(1)C3-H11 1664, 1665 1.979001759 - -0.517492542
10 BD(1)C4-C5 1666, 1667 1.978295693 - -0.712635010
11 BD(2)C4-C5 1668, 1669 1.657688019 - -0.262683299
12 BD(1)C4-H10 1670, 1671 1.978107796 - -0.527831998
13 BD(1)C5-C6 1672, 1673 1.973359861 - -0.703750931
14 BD(1)C5-O8 1674, 1675 1.994292180 - -0.914924085
15 BD(1)C6-H7 1676, 1677 1.977390435 - -0.515795365
16 BD(1)O8-H9 1678, 1679 1.987486067 - -0.745515871
17 CR(1)C1 1680 1.999168214 - -10.032113928
18 CR(1)C2 1681 1.999144373 - -10.024347608
19 CR(1)C3 1682 1.999168974 - -10.033608147
20 CR(1)C4 1683 1.999032015 - -10.032240598
21 CR(1)C5 1684 1.998773871 - -10.106510236
22 CR(1)C6 1685 1.999034621 - -10.025604975
23 CR(1)O8 1686 1.999750391 - -18.946052558
24 LP(1)O8 1687 1.980877388 - -0.613577370
25 LP(2)O8 1688 1.882968353 - -0.330093477
26 RY*(1)C1 1689 0.006342244 - 1.271973681
27 RY*(2)C1 1690 0.002262758 - 1.316500555
28 RY*(3)C1 1691 0.000731816 - 0.559632005
29 RY*(4)C1 1692 0.000691834 - 1.512589576
30 RY*(5)C1 1693 0.000525721 - 2.009863769
31 RY*(6)C1 1694 0.000477417 - 2.664374225
32 RY*(7)C1 1695 0.000217276 - 2.591733028
33 RY*(8)C1 1696 0.000122320 - 1.886211001
34 RY*(9)C1 1697 0.000050604 - 1.590652346
35 RY*(10)C1 1698 0.000041342 - 2.723105864
36 RY*(11)C1 1699 0.000037138 - 1.254001505
37 RY*(12)C1 1700 0.000035875 - 2.284193304
38 RY*(13)C1 1701 0.000010189 - 2.529100195
39 RY*(14)C1 1702 0.000012604 - 2.818182501
40 RY*(15)C1 1703 -0.000000000 - 1.347209324
41 RY*(16)C1 1704 0.000000000 - 2.682845990
42 RY*(17)C1 1705 0.000000000 - 2.805560453
43 RY*(18)C1 1706 -0.000000000 - 1.057146126
44 RY*(19)C1 1707 0.000002805 - 1.757969865
45 RY*(20)C1 1708 0.000001540 - 2.510044405
46 RY*(21)C1 1709 0.000000872 - 19.528492512
47 RY*(22)C1 1710 0.000000682 - 3.416050852
48 RY*(1)C2 1711 0.006381891 - 1.293070398
49 RY*(2)C2 1712 0.002185552 - 1.351623733
50 RY*(3)C2 1713 0.001267498 - 0.443755503
51 RY*(4)C2 1714 0.000741173 - 1.328645979
52 RY*(5)C2 1715 0.000634165 - 1.717267665
53 RY*(6)C2 1716 0.000334379 - 3.138692896
54 RY*(7)C2 1717 0.000196625 - 1.892979973
55 RY*(8)C2 1718 0.000119555 - 1.424874209
56 RY*(9)C2 1719 0.000049408 - 2.658866307
57 RY*(10)C2 1720 0.000039094 - 3.772716691
58 RY*(11)C2 1721 0.000039430 - 2.749325540
59 RY*(12)C2 1722 0.000014052 - 3.091286905
60 RY*(13)C2 1723 0.000003342 - 2.760483686
61 RY*(14)C2 1724 0.000000408 - 17.548620616
62 RY*(15)C2 1725 0.000000522 - 1.345708328
63 RY*(16)C2 1726 0.000000424 - 2.769254502
64 RY*(17)C2 1727 0.000001886 - 1.252502743
65 RY*(18)C2 1728 0.000000919 - 2.965921769
66 RY*(19)C2 1729 0.000000436 - 0.409921416
67 RY*(20)C2 1730 0.000008988 - 1.836481370
68 RY*(21)C2 1731 0.000000302 - 2.804142474
69 RY*(22)C2 1732 0.000000378 - 3.472696576
70 RY*(1)C3 1733 0.006486650 - 1.265216971
71 RY*(2)C3 1734 0.002330502 - 1.270557009
72 RY*(3)C3 1735 0.000798605 - 0.541777085
73 RY*(4)C3 1736 0.000709635 - 1.791469335
74 RY*(5)C3 1737 0.000569957 - 1.736972183
75 RY*(6)C3 1738 0.000467773 - 2.758157502
76 RY*(7)C3 1739 0.000194314 - 2.732426990
77 RY*(8)C3 1740 0.000126133 - 1.634561344
78 RY*(9)C3 1741 0.000114246 - 1.892720816
79 RY*(10)C3 1742 0.000087179 - 1.237062286
80 RY*(11)C3 1743 0.000043498 - 2.513374782
81 RY*(12)C3 1744 0.000037844 - 2.342898343
82 RY*(13)C3 1745 0.000014443 - 3.395761628
83 RY*(14)C3 1746 0.000004850 - 2.818526853
84 RY*(15)C3 1747 0.000011719 - 2.660344883
85 RY*(16)C3 1748 -0.000000000 - 2.698845870
86 RY*(17)C3 1749 0.000000000 - 0.460130973
87 RY*(18)C3 1750 -0.000000000 - 2.809864039
88 RY*(19)C3 1751 0.000000898 - 1.632345551
89 RY*(20)C3 1752 0.000001551 - 18.576232460
90 RY*(21)C3 1753 0.000000000 - 1.842501548
91 RY*(22)C3 1754 0.000000365 - 3.412200112
92 RY*(1)C4 1755 0.005885644 - 1.294305783
93 RY*(2)C4 1756 0.002809238 - 1.098732358
94 RY*(3)C4 1757 0.001121230 - 1.530713101
95 RY*(4)C4 1758 0.001003969 - 0.439966074
96 RY*(5)C4 1759 0.000432800 - 2.357159197
97 RY*(6)C4 1760 0.000293379 - 1.359245715
98 RY*(7)C4 1761 0.000256841 - 2.536923873
99 RY*(8)C4 1762 0.000191896 - 0.966075929
100 RY*(9)C4 1763 0.000143793 - 1.979301139
101 RY*(10)C4 1764 0.000074900 - 4.312977534
102 RY*(11)C4 1765 0.000038343 - 1.853820790
103 RY*(12)C4 1766 0.000037478 - 1.878511926
104 RY*(13)C4 1767 0.000002891 - 19.391022727
105 RY*(14)C4 1768 0.000008297 - 2.494597395
106 RY*(15)C4 1769 0.000007318 - 3.068953365
107 RY*(16)C4 1770 0.000012206 - 1.727750168
108 RY*(17)C4 1771 0.000004330 - 1.994851142
109 RY*(18)C4 1772 -0.000000000 - 2.292549161
110 RY*(19)C4 1773 -0.000000000 - 1.277944693
111 RY*(20)C4 1774 0.000000000 - 2.816588937
112 RY*(21)C4 1775 -0.000000000 - 2.205438147
113 RY*(22)C4 1776 0.000001130 - 3.518336664
114 RY*(1)C5 1777 0.007017110 - 1.183111520
115 RY*(2)C5 1778 0.003130878 - 1.486689455
116 RY*(3)C5 1779 0.001731982 - 1.620341214
117 RY*(4)C5 1780 0.001398293 - 1.845025094
118 RY*(5)C5 1781 0.001112921 - 2.784541901
119 RY*(6)C5 1782 0.000715535 - 1.953272521
120 RY*(7)C5 1783 0.000483067 - 2.782683955
121 RY*(8)C5 1784 0.000300997 - 1.102391739
122 RY*(9)C5 1785 0.000275220 - 2.154449857
123 RY*(10)C5 1786 0.000163355 - 1.698222506
124 RY*(11)C5 1787 0.000106409 - 5.713703847
125 RY*(12)C5 1788 0.000057449 - 3.143673672
126 RY*(13)C5 1789 0.000031741 - 3.047916075
127 RY*(14)C5 1790 0.000018963 - 3.077705655
128 RY*(15)C5 1791 0.000001280 - 13.972956090
129 RY*(16)C5 1792 0.000000000 - 1.720905204
130 RY*(17)C5 1793 -0.000000000 - 0.539882580
131 RY*(18)C5 1794 -0.000000000 - 1.935623320
132 RY*(19)C5 1795 -0.000000000 - 2.757533519
133 RY*(20)C5 1796 0.000003652 - 2.642789745
134 RY*(21)C5 1797 0.000004345 - 1.619627190
135 RY*(22)C5 1798 0.000001404 - 3.611762495
136 RY*(1)C6 1799 0.006134903 - 1.307247752
137 RY*(2)C6 1800 0.002764507 - 1.142235579
138 RY*(3)C6 1801 0.001023515 - 0.441770566
139 RY*(4)C6 1802 0.000971725 - 1.622230876
140 RY*(5)C6 1803 0.000443445 - 1.227165619
141 RY*(6)C6 1804 0.000384076 - 2.309312395
142 RY*(7)C6 1805 0.000231824 - 2.669446823
143 RY*(8)C6 1806 0.000197829 - 1.417587815
144 RY*(9)C6 1807 0.000108793 - 1.605960659
145 RY*(10)C6 1808 0.000092874 - 2.376249677
146 RY*(11)C6 1809 0.000036893 - 2.421952192
147 RY*(12)C6 1810 0.000041187 - 3.245732972
148 RY*(13)C6 1811 0.000002794 - 20.035241749
149 RY*(14)C6 1812 0.000006610 - 2.589419294
150 RY*(15)C6 1813 0.000009558 - 1.761476176
151 RY*(16)C6 1814 0.000000000 - 2.139777405
152 RY*(17)C6 1815 0.000000000 - 1.058042351
153 RY*(18)C6 1816 -0.000000000 - 2.227024344
154 RY*(19)C6 1817 0.000008239 - 1.682447062
155 RY*(20)C6 1818 0.000008051 - 2.959954525
156 RY*(21)C6 1819 -0.000000000 - 2.793680452
157 RY*(22)C6 1820 0.000001069 - 3.461808965
158 RY*(1)H7 1821 0.000768187 - 1.168815142
159 RY*(2)H7 1822 0.000212700 - 1.953140991
160 RY*(3)H7 1823 0.000162424 - 2.108568294
161 RY*(4)H7 1824 0.000038701 - 2.601160532
162 RY*(5)H7 1825 0.000042480 - 2.608258711
163 RY*(1)O8 1826 0.002259341 - 0.813539652
164 RY*(2)O8 1827 0.001757789 - 0.674359224
165 RY*(3)O8 1828 0.000333974 - 1.314849730
166 RY*(4)O8 1829 0.000232716 - 1.766332184
167 RY*(5)O8 1830 0.000170324 - 1.911435119
168 RY*(6)O8 1831 0.000082812 - 1.619610849
169 RY*(7)O8 1832 0.000052744 - 3.802586781
170 RY*(8)O8 1833 0.000023180 - 1.295827401
171 RY*(9)O8 1834 0.000003311 - 1.713581638
172 RY*(10)O8 1835 0.000003194 - 5.056711603
173 RY*(11)O8 1836 0.000005733 - 1.015568278
174 RY*(12)O8 1837 0.000011901 - 1.587378552
175 RY*(13)O8 1838 0.000000014 - 49.681991600
176 RY*(14)O8 1839 0.000000742 - 6.634115833
177 RY*(15)O8 1840 0.000001120 - 1.191299537
178 RY*(16)O8 1841 0.000000000 - 6.595209648
179 RY*(17)O8 1842 0.000002758 - 1.717620070
180 RY*(18)O8 1843 0.000000036 - 6.785399315
181 RY*(19)O8 1844 0.000003361 - 3.177218734
182 RY*(20)O8 1845 0.000000587 - 7.001374941
183 RY*(21)O8 1846 0.000000659 - 4.776295224
184 RY*(22)O8 1847 0.000000195 - 6.823320267
185 RY*(1)H9 1848 0.000766695 - 1.911681777
186 RY*(2)H9 1849 0.000743616 - 1.578593525
187 RY*(3)H9 1850 0.000476605 - 1.556702336
188 RY*(4)H9 1851 0.000246436 - 2.114439665
189 RY*(5)H9 1852 0.000006338 - 2.608770818
190 RY*(1)H10 1853 0.000987054 - 1.104477616
191 RY*(2)H10 1854 0.000240606 - 1.936238140
192 RY*(3)H10 1855 0.000157860 - 2.114438605
193 RY*(4)H10 1856 0.000039635 - 2.585204037
194 RY*(5)H10 1857 0.000043469 - 2.612755368
195 RY*(1)H11 1858 0.000570174 - 1.119871068
196 RY*(2)H11 1859 0.000202983 - 1.914741846
197 RY*(3)H11 1860 0.000160742 - 2.156396273
198 RY*(4)H11 1861 0.000043263 - 2.580475420
199 RY*(5)H11 1862 0.000044439 - 2.640383068
200 RY*(1)H12 1863 0.000483411 - 1.177233417
201 RY*(2)H12 1864 0.000214140 - 1.923635092
202 RY*(3)H12 1865 0.000150573 - 2.119880050
203 RY*(4)H12 1866 0.000048965 - 2.550047005
204 RY*(5)H12 1867 0.000028154 - 2.650111248
205 RY*(1)H13 1868 0.000551386 - 1.118530779
206 RY*(2)H13 1869 0.000199672 - 1.916334124
207 RY*(3)H13 1870 0.000159591 - 2.161363615
208 RY*(4)H13 1871 0.000045061 - 2.586295966
209 RY*(5)H13 1872 0.000043605 - 2.636228995
210 BD*(1)C1-C2 0.016062918 - 0.573630217
211 BD*(1)C1-C6 0.013843416 - 0.578300841
212 BD*(2)C1-C6 0.334906660 - 0.030442690
213 BD*(1)C1-H13 0.013607678 - 0.436240156
214 BD*(1)C2-C3 0.015833220 - 0.576035027
215 BD*(2)C2-C3 0.346597091 - 0.030592427
216 BD*(1)C2-H12 0.013828137 - 0.438449343
217 BD*(1)C3-C4 0.015414144 - 0.570002838
218 BD*(1)C3-H11 0.013601278 - 0.433375019
219 BD*(1)C4-C5 0.027378665 - 0.557044951
220 BD*(2)C4-C5 0.390052260 - 0.020928466
221 BD*(1)C4-H10 0.014025144 - 0.413500080
222 BD*(1)C5-C6 0.025081856 - 0.559370885
223 BD*(1)C5-O8 0.025117565 - 0.338826068
224 BD*(1)C6-H7 0.012871805 - 0.431914331
225 BD*(1)O8-H9 0.007149910 - 0.392850765

Quote

It takes a long time to grow an old friend. -- John Leonard