WebMO Job Summary

199537: C6H5O(-1) phenoxide, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C6H5O(1-)
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -307.001443562 Hartree
Dipole Moment 4.5576 Debye
Server class (200595)
CPU time 49.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.7314297 0.19117991621
b 2.6941348 0.08986666369
c 1.8326658 0.06113115094

Partial Charges

Atom Symbol Charge
1 C -0.190522  
2 C -0.073128  
3 C 0.031992  
4 C -0.180359  
5 C 0.031992  
6 C -0.073128  
7 H 0.026819  
8 H 0.037385  
9 O -0.700011  
10 H 0.037385  
11 H 0.026819  
12 H 0.024758  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -18.86872
2 A1 2 - -10.03585
3 B2 2 - -10.00741
4 A1 2 - -10.00741
5 A1 2 - -9.99277
6 B2 2 - -9.98303
7 A1 2 - -9.98302
8 A1 2 - -0.78998
9 A1 2 - -0.66485
10 B2 2 - -0.57172
11 A1 2 - -0.53789
12 B2 2 - -0.42847
13 A1 2 - -0.40857
14 A1 2 - -0.33667
15 B2 2 - -0.28149
16 A1 2 - -0.28051
17 B2 2 - -0.24886
18 A1 2 - -0.22524
19 B1 2 - -0.20693
20 A1 2 - -0.1843
21 B2 2 - -0.17516
22 B1 2 - -0.14004
23 A2 2 - -0.0862
24 B2 2 - -0.0414
25 B1 2 - -0.01103
26 A1 0 - 0.1239
27 B2 0 - 0.13767
28 A1 0 - 0.14958
29 A2 0 - 0.15484
30 B2 0 - 0.16925
31 A1 0 - 0.17244
32 B1 0 - 0.17984
33 B1 0 - 0.19089
34 A1 0 - 0.19636
35 A2 0 - 0.21279
36 A1 0 - 0.2241
37 B2 0 - 0.22506
38 B1 0 - 0.22811
39 B1 0 - 0.25984
40 A1 0 - 0.26024
41 B2 0 - 0.26266
42 A2 0 - 0.26906
43 B1 0 - 0.2756
44 B2 0 - 0.28154
45 A1 0 - 0.28805
46 A1 0 - 0.30501
47 B2 0 - 0.30953
48 A1 0 - 0.31381
49 A1 0 - 0.32872
50 B2 0 - 0.3317
51 B2 0 - 0.34368
52 B1 0 - 0.34904
53 A1 0 - 0.35214
54 A1 0 - 0.35659
55 B2 0 - 0.36475
56 B2 0 - 0.37875
57 A1 0 - 0.3951
58 A1 0 - 0.43148
59 B1 0 - 0.43988
60 A1 0 - 0.45217
61 B2 0 - 0.47147
62 A1 0 - 0.47543
63 B2 0 - 0.49205
64 A1 0 - 0.50686
65 B2 0 - 0.53672
66 A1 0 - 0.5742
67 A1 0 - 0.61946
68 B2 0 - 0.63536
69 B1 0 - 0.65026
70 A1 0 - 0.66432
71 B2 0 - 0.67023
72 A1 0 - 0.67323
73 B1 0 - 0.69218
74 A2 0 - 0.69428
75 A1 0 - 0.71375
76 B1 0 - 0.72101
77 B2 0 - 0.72448
78 B2 0 - 0.74233
79 A2 0 - 0.77122
80 B1 0 - 0.78167
81 A1 0 - 0.78777
82 B2 0 - 0.79364
83 A1 0 - 0.80726
84 A2 0 - 0.8123
85 B1 0 - 0.83633
86 B2 0 - 0.86884
87 A1 0 - 0.86932
88 A1 0 - 0.89159
89 B2 0 - 0.9281
90 A1 0 - 0.93512
91 A2 0 - 0.94094
92 B2 0 - 0.95005
93 B1 0 - 0.96123
94 A1 0 - 0.97022
95 B2 0 - 0.98436
96 A1 0 - 0.99133
97 A2 0 - 1.00114
98 A1 0 - 1.00306
99 A1 0 - 1.02335
100 B1 0 - 1.05102
101 B2 0 - 1.05151
102 A1 0 - 1.15197
103 B2 0 - 1.16639
104 A1 0 - 1.27029
105 A2 0 - 1.2782
106 B2 0 - 1.27977
107 B1 0 - 1.30533
108 B1 0 - 1.34197
109 A2 0 - 1.3589
110 A1 0 - 1.36689
111 A1 0 - 1.38281
112 B1 0 - 1.40874
113 B2 0 - 1.41328
114 A1 0 - 1.45277
115 A1 0 - 1.46357
116 B2 0 - 1.49383
117 B1 0 - 1.49936
118 B2 0 - 1.50917
119 A1 0 - 1.52365
120 B2 0 - 1.54042
121 A1 0 - 1.63033
122 A1 0 - 1.64299
123 A2 0 - 1.66481
124 B2 0 - 1.67758
125 A1 0 - 1.71329
126 B2 0 - 1.71594
127 B2 0 - 1.75072
128 B1 0 - 1.80575
129 A1 0 - 1.84029
130 B2 0 - 1.8574
131 A2 0 - 1.93675
132 A1 0 - 1.962
133 B1 0 - 1.99464
134 A2 0 - 2.02304
135 A1 0 - 2.06974
136 A2 0 - 2.16402
137 B2 0 - 2.18418
138 A1 0 - 2.19269
139 B1 0 - 2.22356
140 A1 0 - 2.36165
141 B1 0 - 2.44481
142 A1 0 - 2.49967
143 B2 0 - 2.50774
144 B2 0 - 2.53345
145 A1 0 - 2.70617
146 A1 0 - 2.80114
147 B1 0 - 2.80122
148 B2 0 - 2.81018
149 A1 0 - 2.83513
150 B2 0 - 2.84736
151 A1 0 - 2.9005
152 B2 0 - 2.90604
153 B2 0 - 2.91948
154 A1 0 - 2.93391
155 A2 0 - 3.00606
156 A1 0 - 3.01966
157 B1 0 - 3.02318
158 A2 0 - 3.03656
159 B1 0 - 3.06297
160 B2 0 - 3.12168
161 B2 0 - 3.20517
162 A2 0 - 3.25645
163 B1 0 - 3.27394
164 A1 0 - 3.29144
165 B1 0 - 3.32408
166 B2 0 - 3.36134
167 A1 0 - 3.39035
168 B2 0 - 3.41103
169 B1 0 - 3.46599
170 A2 0 - 3.48032
171 A1 0 - 3.48266
172 A1 0 - 3.52355
173 A2 0 - 3.52455
174 B1 0 - 3.55056
175 B2 0 - 3.56187
176 A1 0 - 3.58964
177 A1 0 - 3.61868
178 B2 0 - 3.65155
179 A1 0 - 3.72009
180 B1 0 - 3.73216
181 A2 0 - 3.74041
182 B2 0 - 3.75156
183 A2 0 - 3.75349
184 B1 0 - 3.78313
185 B1 0 - 3.83261
186 A1 0 - 3.85868
187 A1 0 - 3.89463
188 B2 0 - 3.90836
189 A2 0 - 3.91533
190 A1 0 - 3.95748
191 B2 0 - 3.97121
192 A1 0 - 4.01717
193 B2 0 - 4.03796
194 B2 0 - 4.10155
195 A1 0 - 4.11158
196 A1 0 - 4.14729
197 B2 0 - 4.16114
198 A1 0 - 4.2783
199 A1 0 - 4.56652
200 B2 0 - 4.69239
201 A1 0 - 4.77733
202 B2 0 - 4.92314
203 A1 0 - 4.96986
204 B1 0 - 5.29764
205 B2 0 - 5.33997
206 B2 0 - 5.61764
207 A1 0 - 6.20318
208 A2 0 - 7.04817
209 A1 0 - 7.10758
210 B1 0 - 7.26788
211 A1 0 - 7.48511
212 B2 0 - 7.49962
213 A1 0 - 23.81616
214 A1 0 - 24.14628
215 B2 0 - 24.17452
216 B2 0 - 24.24152
217 A1 0 - 24.27368
218 A1 0 - 24.30194
219 A1 0 - 50.28476
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.35337  
2 C -0.22134  
3 C -0.32883  
4 C 0.37615  
5 C -0.32883  
6 C -0.22134  
7 H 0.17034  
8 H 0.17869  
9 O -0.79564  
10 H 0.17869  
11 H 0.17034  
12 H 0.17513  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999135746 - -9.848466406
2 C1 Val(2S) 0.935757732 - 0.013015853
3 C1 Ryd(3S) 0.001275029 - 1.108616971
4 C1 Ryd(4S) 0.000113292 - 1.524365359
5 C1 Ryd(5S) 0.000005655 - 21.414446690
6 C1 Val(2p) 1.174598989 - 0.055933380
7 C1 Ryd(3p) 0.008316967 - 0.518520840
8 C1 Ryd(4p) 0.000541190 - 0.603317265
9 C1 Ryd(5p) 0.000028265 - 2.893235548
10 C1 Val(2p) 1.061208276 - 0.115296212
11 C1 Ryd(3p) 0.006577265 - 0.742895095
12 C1 Ryd(4p) 0.000870229 - 0.923845226
13 C1 Ryd(5p) 0.000241631 - 3.438411167
14 C1 Val(2p) 1.152917545 - 0.116867691
15 C1 Ryd(4p) 0.005837250 - 1.106995540
16 C1 Ryd(3p) 0.000936027 - 0.794664113
17 C1 Ryd(5p) 0.000044118 - 3.417815870
18 C1 Ryd(3d) 0.000043514 - 1.403468238
19 C1 Ryd(4d) 0.000262336 - 3.407590371
20 C1 Ryd(3d) 0.000328947 - 1.284532195
21 C1 Ryd(4d) 0.000118062 - 3.342269832
22 C1 Ryd(3d) 0.000683986 - 2.028802307
23 C1 Ryd(4d) 0.000468101 - 3.819501236
24 C1 Ryd(3d) 0.001413873 - 2.159262676
25 C1 Ryd(4d) 0.000145342 - 3.647081955
26 C1 Ryd(3d) 0.000753919 - 1.823768371
27 C1 Ryd(4d) 0.000747308 - 3.817449542
28 C2 Cor(1S) 1.999150730 - -9.859488716
29 C2 Val(2S) 0.943939301 - 0.006354955
30 C2 Ryd(4S) 0.001296092 - 1.364495658
31 C2 Ryd(3S) 0.000165404 - 1.275903480
32 C2 Ryd(5S) 0.000014307 - 21.388110583
33 C2 Val(2p) 1.029482250 - 0.058206933
34 C2 Ryd(4p) 0.001955566 - 0.615890585
35 C2 Ryd(3p) 0.000520197 - 0.506196055
36 C2 Ryd(5p) 0.000021152 - 2.906163611
37 C2 Val(2p) 1.127675876 - 0.118451245
38 C2 Ryd(4p) 0.006795092 - 1.109590881
39 C2 Ryd(3p) 0.000359953 - 0.629331834
40 C2 Ryd(5p) 0.000089605 - 3.532144923
41 C2 Val(2p) 1.099085483 - 0.115349944
42 C2 Ryd(4p) 0.005082425 - 0.959979644
43 C2 Ryd(3p) 0.000443780 - 0.744854133
44 C2 Ryd(5p) 0.000167181 - 3.528063463
45 C2 Ryd(3d) 0.000177721 - 1.578913296
46 C2 Ryd(4d) 0.000216196 - 3.084249258
47 C2 Ryd(3d) 0.000336485 - 1.639870978
48 C2 Ryd(4d) 0.000189078 - 3.146675219
49 C2 Ryd(3d) 0.000641013 - 2.391180472
50 C2 Ryd(4d) 0.000649915 - 3.710624106
51 C2 Ryd(3d) 0.001198384 - 1.930568165
52 C2 Ryd(4d) 0.000347055 - 3.443606816
53 C2 Ryd(3d) 0.000964772 - 2.383048207
54 C2 Ryd(4d) 0.000371130 - 3.629858320
55 C3 Cor(1S) 1.999063542 - -9.841400460
56 C3 Val(2S) 0.970243068 - 0.008382391
57 C3 Ryd(4S) 0.002503343 - 1.159982270
58 C3 Ryd(3S) 0.000136926 - 0.926449515
59 C3 Ryd(5S) 0.000010640 - 22.382777588
60 C3 Val(2p) 1.114395675 - 0.066689685
61 C3 Ryd(4p) 0.004998513 - 0.608136295
62 C3 Ryd(3p) 0.000812738 - 0.604940741
63 C3 Ryd(5p) 0.000027094 - 2.876618146
64 C3 Val(2p) 1.134699138 - 0.126886483
65 C3 Ryd(4p) 0.004668243 - 1.166656409
66 C3 Ryd(3p) 0.000969940 - 0.923519559
67 C3 Ryd(5p) 0.000138799 - 3.426733952
68 C3 Val(2p) 1.083593150 - 0.131886913
69 C3 Ryd(4p) 0.006557669 - 1.035834350
70 C3 Ryd(3p) 0.000314761 - 0.937790191
71 C3 Ryd(5p) 0.000172642 - 3.453588253
72 C3 Ryd(3d) 0.000395780 - 1.421062481
73 C3 Ryd(4d) 0.000041327 - 3.272605234
74 C3 Ryd(3d) 0.000280163 - 1.482406632
75 C3 Ryd(4d) 0.000183751 - 3.331093864
76 C3 Ryd(3d) 0.000923214 - 2.261984069
77 C3 Ryd(4d) 0.000697422 - 3.851488061
78 C3 Ryd(3d) 0.001509247 - 1.818049817
79 C3 Ryd(4d) 0.000087056 - 3.641592530
80 C3 Ryd(3d) 0.001212582 - 2.314163287
81 C3 Ryd(4d) 0.000188664 - 3.774832897
82 C4 Cor(1S) 1.999046932 - -9.904847001
83 C4 Val(2S) 0.818912928 - 0.082663919
84 C4 Ryd(3S) 0.003158609 - 1.590697617
85 C4 Ryd(4S) 0.000039097 - 3.080848400
86 C4 Ryd(5S) 0.000012568 - 18.792718674
87 C4 Val(2p) 0.874433605 - 0.096626891
88 C4 Ryd(4p) 0.001315898 - 0.889438172
89 C4 Ryd(3p) 0.000574582 - 0.444713238
90 C4 Ryd(5p) 0.000168428 - 2.790025970
91 C4 Val(2p) 1.052652398 - 0.143579354
92 C4 Ryd(4p) 0.004425539 - 1.585832426
93 C4 Ryd(3p) 0.000415462 - 0.528016789
94 C4 Ryd(5p) 0.000231843 - 2.691759236
95 C4 Val(2p) 0.843617184 - 0.180569764
96 C4 Ryd(4p) 0.017840174 - 1.358969259
97 C4 Ryd(3p) 0.000513440 - 0.568743517
98 C4 Ryd(5p) 0.000085020 - 3.201093198
99 C4 Ryd(4d) 0.000181372 - 2.834421855
100 C4 Ryd(3d) 0.000048630 - 2.093806665
101 C4 Ryd(4d) 0.001574476 - 2.901262884
102 C4 Ryd(3d) 0.000173256 - 2.100966569
103 C4 Ryd(4d) 0.001892751 - 3.222793851
104 C4 Ryd(3d) 0.000228621 - 3.143023599
105 C4 Ryd(4d) 0.000394405 - 3.164435429
106 C4 Ryd(3d) 0.000435781 - 2.674056043
107 C4 Ryd(4d) 0.000876762 - 3.285678191
108 C4 Ryd(3d) 0.000597591 - 2.912228946
109 C5 Cor(1S) 1.999063542 - -9.841400460
110 C5 Val(2S) 0.970243068 - 0.008382391
111 C5 Ryd(4S) 0.002503343 - 1.159982273
112 C5 Ryd(3S) 0.000136926 - 0.926449559
113 C5 Ryd(5S) 0.000010640 - 22.382777541
114 C5 Val(2p) 1.114395675 - 0.066689685
115 C5 Ryd(4p) 0.004998513 - 0.608136295
116 C5 Ryd(3p) 0.000812738 - 0.604940742
117 C5 Ryd(5p) 0.000027094 - 2.876618146
118 C5 Val(2p) 1.134699138 - 0.126886483
119 C5 Ryd(4p) 0.004668243 - 1.166656409
120 C5 Ryd(3p) 0.000969940 - 0.923519560
121 C5 Ryd(5p) 0.000138799 - 3.426733952
122 C5 Val(2p) 1.083593150 - 0.131886913
123 C5 Ryd(4p) 0.006557669 - 1.035834350
124 C5 Ryd(3p) 0.000314761 - 0.937790192
125 C5 Ryd(5p) 0.000172642 - 3.453588252
126 C5 Ryd(3d) 0.000395780 - 1.421062481
127 C5 Ryd(4d) 0.000041327 - 3.272605234
128 C5 Ryd(3d) 0.000280163 - 1.482406632
129 C5 Ryd(4d) 0.000183751 - 3.331093864
130 C5 Ryd(3d) 0.000923214 - 2.261984069
131 C5 Ryd(4d) 0.000697422 - 3.851488061
132 C5 Ryd(3d) 0.001509247 - 1.818049817
133 C5 Ryd(4d) 0.000087056 - 3.641592530
134 C5 Ryd(3d) 0.001212582 - 2.314163287
135 C5 Ryd(4d) 0.000188664 - 3.774832897
136 C6 Cor(1S) 1.999150730 - -9.859488716
137 C6 Val(2S) 0.943939301 - 0.006354955
138 C6 Ryd(4S) 0.001296092 - 1.364495664
139 C6 Ryd(3S) 0.000165404 - 1.275903516
140 C6 Ryd(5S) 0.000014307 - 21.388110541
141 C6 Val(2p) 1.029482250 - 0.058206933
142 C6 Ryd(4p) 0.001955566 - 0.615890585
143 C6 Ryd(3p) 0.000520197 - 0.506196055
144 C6 Ryd(5p) 0.000021152 - 2.906163611
145 C6 Val(2p) 1.127675876 - 0.118451245
146 C6 Ryd(4p) 0.006795092 - 1.109590881
147 C6 Ryd(3p) 0.000359953 - 0.629331834
148 C6 Ryd(5p) 0.000089605 - 3.532144923
149 C6 Val(2p) 1.099085483 - 0.115349944
150 C6 Ryd(4p) 0.005082425 - 0.959979644
151 C6 Ryd(3p) 0.000443780 - 0.744854134
152 C6 Ryd(5p) 0.000167181 - 3.528063463
153 C6 Ryd(3d) 0.000177721 - 1.578913296
154 C6 Ryd(4d) 0.000216196 - 3.084249258
155 C6 Ryd(3d) 0.000336485 - 1.639870978
156 C6 Ryd(4d) 0.000189078 - 3.146675219
157 C6 Ryd(3d) 0.000641013 - 2.391180472
158 C6 Ryd(4d) 0.000649915 - 3.710624106
159 C6 Ryd(3d) 0.001198384 - 1.930568165
160 C6 Ryd(4d) 0.000347055 - 3.443606816
161 C6 Ryd(3d) 0.000964772 - 2.383048207
162 C6 Ryd(4d) 0.000371130 - 3.629858320
163 H7 Val(1S) 0.827558455 - 0.189130026
164 H7 Ryd(2S) 0.001243627 - 1.248980450
165 H7 Ryd(3S) 0.000143857 - 2.127304464
166 H7 Ryd(2p) 0.000213490 - 2.064378485
167 H7 Ryd(2p) 0.000361348 - 2.951623164
168 H7 Ryd(2p) 0.000143988 - 2.791729482
169 H8 Val(1S) 0.817010271 - 0.212297733
170 H8 Ryd(2S) 0.003504278 - 0.508161132
171 H8 Ryd(3S) 0.000181323 - 2.491561191
172 H8 Ryd(2p) 0.000254445 - 2.106517526
173 H8 Ryd(2p) 0.000230743 - 2.998510965
174 H8 Ryd(2p) 0.000128740 - 2.856923871
175 O9 Cor(1S) 1.999792924 - -18.625163211
176 O9 Val(2S) 1.706461599 - -0.647688536
177 O9 Ryd(4S) 0.000493548 - 1.665041123
178 O9 Ryd(3S) 0.000139897 - 1.612536639
179 O9 Ryd(5S) 0.000000273 - 49.894453600
180 O9 Val(2p) 1.622256290 - -0.028945493
181 O9 Ryd(3p) 0.001649006 - 0.607329448
182 O9 Ryd(4p) 0.000066547 - 1.471766044
183 O9 Ryd(5p) 0.000006038 - 5.073172431
184 O9 Val(2p) 1.901415875 - -0.033081392
185 O9 Ryd(3p) 0.005545311 - 0.730932987
186 O9 Ryd(4p) 0.000036588 - 1.865779833
187 O9 Ryd(5p) 0.000002404 - 5.287887636
188 O9 Val(2p) 1.540788647 - -0.061620530
189 O9 Ryd(3p) 0.001184189 - 0.682233990
190 O9 Ryd(4p) 0.000169800 - 1.957398869
191 O9 Ryd(5p) 0.000053178 - 5.265739109
192 O9 Ryd(3d) 0.000050051 - 1.801354574
193 O9 Ryd(4d) 0.000002267 - 7.026852826
194 O9 Ryd(3d) 0.003970618 - 2.020391535
195 O9 Ryd(4d) 0.000029678 - 7.204849562
196 O9 Ryd(3d) 0.004944263 - 2.137651469
197 O9 Ryd(4d) 0.000081965 - 7.299199674
198 O9 Ryd(3d) 0.000026760 - 1.843222700
199 O9 Ryd(4d) 0.000001241 - 7.052620649
200 O9 Ryd(3d) 0.006442224 - 2.335419068
201 O9 Ryd(4d) 0.000028854 - 7.276214478
202 H10 Val(1S) 0.817010271 - 0.212297733
203 H10 Ryd(2S) 0.003504278 - 0.508161132
204 H10 Ryd(3S) 0.000181323 - 2.491561191
205 H10 Ryd(2p) 0.000254445 - 2.106517526
206 H10 Ryd(2p) 0.000230743 - 2.998510965
207 H10 Ryd(2p) 0.000128740 - 2.856923871
208 H11 Val(1S) 0.827558455 - 0.189130026
209 H11 Ryd(2S) 0.001243627 - 1.248980450
210 H11 Ryd(3S) 0.000143857 - 2.127304464
211 H11 Ryd(2p) 0.000213490 - 2.064378485
212 H11 Ryd(2p) 0.000361348 - 2.951623164
213 H11 Ryd(2p) 0.000143988 - 2.791729482
214 H12 Val(1S) 0.823186055 - 0.193102924
215 H12 Ryd(2S) 0.000804386 - 1.176442040
216 H12 Ryd(3S) 0.000136688 - 2.183882696
217 H12 Ryd(2p) 0.000257747 - 2.077709463
218 H12 Ryd(2p) 0.000049147 - 2.689344728
219 H12 Ryd(2p) 0.000436401 - 3.029674141

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(35.62%)p1.80(64.26%)d0.00(0.12%) 0.993630815 - 0.111462653
2 BD(1)C2(C1) 2s(36.15%)p1.76(63.74%)d0.00(0.11%) 1.001128448 - 0.105909308
3 BD(1)C1(C6) 1s(35.62%)p1.80(64.26%)d0.00(0.12%) 0.993630815 - 0.111462653
4 BD(1)C6(C1) 6s(36.15%)p1.76(63.74%)d0.00(0.11%) 1.001128448 - 0.105909308
5 BD(1)C1(H12) 1s(28.63%)p2.49(71.33%)d0.00(0.04%) 1.171608401 - 0.043803099
6 BD(1)H12(C1) 12s(99.95%)p0.00(0.05%) 0.823578948 - 0.195181034
7 BD(1)C2(C3) 2s(36.91%)p1.71(62.98%)d0.00(0.12%) 1.009061797 - 0.108252487
8 BD(1)C3(C2) 3s(37.24%)p1.68(62.64%)d0.00(0.11%) 0.986084437 - 0.127401768
9 BD(2)C2(C3) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.030793178 - 0.056194231
10 BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.117411876 - 0.065072222
11 BD(1)C2(H11) 2s(26.83%)p2.73(73.12%)d0.00(0.04%) 1.167811317 - 0.044888581
12 BD(1)H11(C2) 11s(99.95%)p0.00(0.05%) 0.827959152 - 0.191572296
13 BD(1)C3(C4) 3s(34.71%)p1.88(65.17%)d0.00(0.13%) 1.032861122 - 0.102653922
14 BD(1)C4(C3) 4s(34.32%)p1.91(65.63%)d0.00(0.05%) 0.996502466 - 0.115733974
15 BD(1)C3(H10) 3s(27.94%)p2.58(71.99%)d0.00(0.06%) 1.177731631 - 0.059442323
16 BD(1)H10(C3) 10s(99.97%)p0.00(0.03%) 0.817232748 - 0.215081700
17 BD(1)C4(C5) 4s(34.32%)p1.91(65.63%)d0.00(0.05%) 0.996502466 - 0.115733974
18 BD(1)C5(C4) 5s(34.71%)p1.88(65.17%)d0.00(0.13%) 1.032861122 - 0.102653922
19 BD(1)C4(O9) 4s(31.07%)p2.22(68.85%)d0.00(0.08%) 0.729296883 - 0.192557578
20 BD(1)O9(C4) 9s(38.71%)p1.57(60.89%)d0.01(0.40%) 1.276747571 - -0.228012990
21 BD(2)C4(O9) 4s(0.00%)p1.00(99.86%)d0.00(0.14%) 0.874587945 - 0.096857419
22 BD(2)O9(C4) 9s(0.00%)p1.00(99.75%)d0.00(0.25%) 1.626191544 - -0.030837991
23 BD(1)C5(C6) 5s(37.24%)p1.68(62.64%)d0.00(0.11%) 0.986084437 - 0.127401768
24 BD(1)C6(C5) 6s(36.91%)p1.71(62.98%)d0.00(0.12%) 1.009061797 - 0.108252487
25 BD(2)C5(C6) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.117411876 - 0.065072222
26 BD(2)C6(C5) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.030793178 - 0.056194231
27 BD(1)C5(H8) 5s(27.94%)p2.58(71.99%)d0.00(0.06%) 1.177731631 - 0.059442323
28 BD(1)H8(C5) 8s(99.97%)p0.00(0.03%) 0.817232748 - 0.215081700
29 BD(1)C6(H7) 6s(26.83%)p2.73(73.12%)d0.00(0.04%) 1.167811317 - 0.044888581
30 BD(1)H7(C6) 7s(99.95%)p0.00(0.05%) 0.827959152 - 0.191572296
31 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999139120 - -9.848745139
32 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999153689 - -9.859773346
33 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999064385 - -9.841767488
34 CR(1)C4 s(100.00%) 1.999048330 - -9.904798437
35 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999064385 - -9.841767488
36 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999153689 - -9.859773346
37 CR(1)O9 s(100.00%)p0.00(0.00%) 1.999791535 - -18.626362775
38 LP(1)C1 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.178388772 - 0.051864733
39 LP(1)O9 s(61.26%)p0.63(38.67%)d0.00(0.07%) 1.978198636 - -0.476022584
40 LP(2)O9 s(0.00%)p1.00(99.74%)d0.00(0.26%) 1.907261263 - -0.036768376
41 RY*(1)C1 s(1.38%)p64.01(88.43%)d7.38(10.19%) 0.006721722 - 1.431296259
42 RY*(2)C1 s(0.00%)p1.00(94.19%)d0.06(5.81%) 0.005525032 - 0.456771921
43 RY*(3)C1 s(0.00%)p1.00(98.50%)d0.02(1.50%) 0.002217621 - 1.443944412
44 RY*(4)C1 s(0.00%)p1.00(72.84%)d0.37(27.16%) 0.000984321 - 0.866460102
45 RY*(5)C1 s(64.62%)p0.04(2.90%)d0.50(32.48%) 0.000589562 - 1.611360080
46 RY*(6)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000305851 - 3.553736773
47 RY*(7)C1 s(45.55%)p0.28(12.88%)d0.91(41.57%) 0.000240376 - 1.700763451
48 RY*(8)C1 s(0.00%)p1.00(55.09%)d0.82(44.91%) 0.000145457 - 2.728712709
49 RY*(9)C1 s(17.96%)p0.53(9.49%)d4.04(72.55%) 0.000104382 - 2.005968834
50 RY*(10)C1 s(0.00%)p1.00(5.48%)d17.24(94.52%) 0.000035181 - 3.496171378
51 RY*(11)C1 s(33.00%)p0.41(13.58%)d1.62(53.42%) 0.000035339 - 2.160036310
52 RY*(12)C1 s(20.14%)p3.71(74.70%)d0.26(5.15%) 0.000032696 - 3.052371801
53 RY*(13)C1 s(0.00%)p1.00(68.16%)d0.47(31.84%) 0.000012070 - 2.399635382
54 RY*(14)C1 s(0.00%)p1.00(13.34%)d6.49(86.66%) 0.000018616 - 1.160315047
55 RY*(15)C1 s(87.44%)p0.12(10.85%)d0.02(1.71%) 0.000000108 - 19.386532748
56 RY*(16)C1 s(0.00%)p1.00(1.72%)d57.09(98.28%) -0.000000000 - 3.498546030
57 RY*(17)C1 s(0.00%)p1.00(97.50%)d0.03(2.50%) -0.000000000 - 0.695448089
58 RY*(18)C1 s(4.14%)p19.77(81.91%)d3.36(13.94%) 0.000000516 - 2.721466346
59 RY*(19)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.257321837
60 RY*(20)C1 s(15.46%)p0.14(2.11%)d5.33(82.44%) 0.000000302 - 3.272040198
61 RY*(21)C1 s(0.00%)p1.00(93.26%)d0.07(6.74%) -0.000000000 - 2.834863241
62 RY*(22)C1 s(10.43%)p0.31(3.23%)d8.27(86.33%) 0.000003523 - 3.469892190
63 RY*(1)C2 s(0.86%)p99.99(90.26%)d10.31(8.88%) 0.007008880 - 1.358580261
64 RY*(2)C2 s(1.00%)p98.31(98.35%)d0.65(0.65%) 0.002357413 - 1.396759496
65 RY*(3)C2 s(0.00%)p1.00(82.44%)d0.21(17.56%) 0.001326053 - 0.812801669
66 RY*(4)C2 s(64.08%)p0.10(6.34%)d0.46(29.58%) 0.000823714 - 1.722471526
67 RY*(5)C2 s(0.00%)p1.00(6.66%)d14.01(93.34%) 0.000715030 - 2.438859113
68 RY*(6)C2 s(11.92%)p2.20(26.21%)d5.19(61.87%) 0.000499301 - 1.910505868
69 RY*(7)C2 s(4.47%)p10.65(47.65%)d10.70(47.88%) 0.000229726 - 1.598213138
70 RY*(8)C2 s(31.91%)p0.11(3.49%)d2.02(64.60%) 0.000124720 - 1.955977710
71 RY*(9)C2 s(24.12%)p1.46(35.24%)d1.68(40.64%) 0.000093198 - 4.763727106
72 RY*(10)C2 s(10.36%)p5.23(54.16%)d3.43(35.48%) 0.000065890 - 2.063212340
73 RY*(11)C2 s(0.00%)p1.00(32.45%)d2.08(67.55%) 0.000064386 - 1.877558041
74 RY*(12)C2 s(3.14%)p7.97(25.01%)d22.90(71.85%) 0.000041357 - 3.254527198
75 RY*(13)C2 s(13.91%)p4.25(59.16%)d1.94(26.93%) 0.000010367 - 3.431905582
76 RY*(14)C2 s(0.00%)p1.00(2.06%)d47.53(97.94%) -0.000000000 - 2.697668025
77 RY*(15)C2 s(0.00%)p1.00(37.98%)d1.63(62.02%) 0.000000000 - 1.658855210
78 RY*(16)C2 s(81.63%)p0.04(2.96%)d0.19(15.41%) 0.000000646 - 16.690306148
79 RY*(17)C2 s(42.78%)p0.38(16.24%)d0.96(40.98%) 0.000007544 - 2.090312918
80 RY*(18)C2 s(2.02%)p35.84(72.21%)d12.79(25.77%) 0.000007260 - 3.149185567
81 RY*(19)C2 s(0.00%)p1.00(95.49%)d0.05(4.51%) -0.000000000 - 2.956990165
82 RY*(20)C2 s(3.96%)p2.30(9.10%)d21.94(86.94%) 0.000003726 - 3.597421616
83 RY*(21)C2 s(0.00%)p1.00(42.94%)d1.33(57.06%) -0.000000000 - 1.037239482
84 RY*(22)C2 s(3.95%)p13.63(53.78%)d10.72(42.28%) 0.000008508 - 3.019644611
85 RY*(1)C3 s(4.81%)p17.91(86.16%)d1.88(9.03%) 0.006204965 - 1.515777771
86 RY*(2)C3 s(2.38%)p40.12(95.50%)d0.89(2.12%) 0.003185066 - 1.079748817
87 RY*(3)C3 s(0.00%)p1.00(96.88%)d0.03(3.12%) 0.003095940 - 0.610778456
88 RY*(4)C3 s(79.94%)p0.17(13.81%)d0.08(6.26%) 0.001313929 - 1.144521961
89 RY*(5)C3 s(1.00%)p14.14(14.09%)d85.22(84.91%) 0.000656081 - 2.251554311
90 RY*(6)C3 s(0.00%)p1.00(9.15%)d9.93(90.85%) 0.000419653 - 1.384483938
91 RY*(7)C3 s(2.24%)p20.74(46.46%)d22.90(51.30%) 0.000297716 - 2.914719330
92 RY*(8)C3 s(0.00%)p1.00(8.93%)d10.20(91.07%) 0.000207572 - 2.345258770
93 RY*(9)C3 s(29.70%)p1.56(46.29%)d0.81(24.01%) 0.000156502 - 1.638694257
94 RY*(10)C3 s(4.00%)p2.45(9.80%)d21.54(86.20%) 0.000052732 - 1.982707911
95 RY*(11)C3 s(2.00%)p9.09(18.14%)d40.02(79.86%) 0.000011086 - 3.406375259
96 RY*(12)C3 s(7.76%)p1.55(12.04%)d10.33(80.19%) 0.000010432 - 3.290891791
97 RY*(13)C3 s(4.56%)p17.07(77.94%)d3.83(17.50%) 0.000012017 - 2.861251110
98 RY*(14)C3 s(14.60%)p1.99(29.12%)d3.86(56.28%) 0.000017420 - 4.962740989
99 RY*(15)C3 s(88.89%)p0.04(3.93%)d0.08(7.18%) 0.000002413 - 20.106652795
100 RY*(16)C3 s(0.00%)p1.00(1.86%)d52.63(98.14%) -0.000000000 - 2.530179283
101 RY*(17)C3 s(1.20%)p78.92(94.97%)d3.18(3.82%) 0.000008622 - 1.104350585
102 RY*(18)C3 s(0.00%)p1.00(59.60%)d0.68(40.40%) -0.000000000 - 1.598695545
103 RY*(19)C3 s(0.00%)p1.00(98.96%)d0.01(1.04%) -0.000000000 - 2.932857892
104 RY*(20)C3 s(0.38%)p39.09(14.98%)d99.99(84.63%) 0.000009670 - 3.546597833
105 RY*(21)C3 s(56.64%)p0.65(36.97%)d0.11(6.39%) 0.000009821 - 1.246882833
106 RY*(22)C3 s(0.00%)p1.00(24.64%)d3.06(75.36%) -0.000000000 - 2.196226972
107 RY*(1)C4 s(6.59%)p13.99(92.24%)d0.18(1.17%) 0.014643355 - 1.286047310
108 RY*(2)C4 s(0.00%)p1.00(86.42%)d0.16(13.58%) 0.005004697 - 1.960005647
109 RY*(3)C4 s(0.00%)p1.00(12.62%)d6.92(87.38%) 0.003291163 - 2.329772381
110 RY*(4)C4 s(0.00%)p1.00(39.10%)d1.56(60.90%) 0.001667781 - 2.485414674
111 RY*(5)C4 s(61.47%)p0.14(8.43%)d0.49(30.10%) 0.001541390 - 1.643991236
112 RY*(6)C4 s(6.75%)p1.49(10.03%)d12.33(83.22%) 0.000708276 - 2.244720132
113 RY*(7)C4 s(0.00%)p1.00(88.75%)d0.13(11.25%) 0.000361135 - 0.903427025
114 RY*(8)C4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000230002 - 3.557857046
115 RY*(9)C4 s(0.00%)p1.00(32.14%)d2.11(67.86%) 0.000166362 - 2.596212602
116 RY*(10)C4 s(16.20%)p0.45(7.29%)d4.72(76.52%) 0.000141142 - 3.575567060
117 RY*(11)C4 s(19.64%)p0.29(5.74%)d3.80(74.62%) 0.000077824 - 3.261631210
118 RY*(12)C4 s(66.31%)p0.24(15.94%)d0.27(17.75%) 0.000026855 - 3.626553712
119 RY*(13)C4 s(3.46%)p21.07(72.88%)d6.84(23.66%) 0.000014968 - 1.532506410
120 RY*(14)C4 s(0.00%)p1.00(71.85%)d0.39(28.15%) 0.000022272 - 1.632801496
121 RY*(15)C4 s(0.00%)p1.00(70.55%)d0.42(29.45%) 0.000004301 - 2.489995769
122 RY*(16)C4 s(0.00%)p1.00(5.57%)d16.96(94.43%) -0.000000000 - 2.213084893
123 RY*(17)C4 s(0.00%)p1.00(95.35%)d0.05(4.65%) 0.000000000 - 2.900210744
124 RY*(18)C4 s(92.24%)p0.01(0.58%)d0.08(7.18%) 0.000001655 - 16.846372188
125 RY*(19)C4 s(12.19%)p0.96(11.70%)d6.24(76.11%) 0.000000228 - 3.243304461
126 RY*(20)C4 s(0.00%)p1.00(97.85%)d0.02(2.15%) -0.000000000 - 0.779681261
127 RY*(21)C4 s(15.43%)p4.86(75.01%)d0.62(9.56%) 0.000005856 - 3.358510212
128 RY*(22)C4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.370371475
129 RY*(1)C5 s(4.81%)p17.91(86.16%)d1.88(9.03%) 0.006204965 - 1.515777771
130 RY*(2)C5 s(2.38%)p40.12(95.50%)d0.89(2.12%) 0.003185066 - 1.079748817
131 RY*(3)C5 s(0.00%)p1.00(96.88%)d0.03(3.12%) 0.003095940 - 0.610778456
132 RY*(4)C5 s(79.94%)p0.17(13.81%)d0.08(6.26%) 0.001313929 - 1.144521966
133 RY*(5)C5 s(1.00%)p14.14(14.09%)d85.22(84.91%) 0.000656081 - 2.251554313
134 RY*(6)C5 s(0.00%)p1.00(9.15%)d9.93(90.85%) 0.000419653 - 1.384483938
135 RY*(7)C5 s(2.24%)p20.74(46.46%)d22.90(51.30%) 0.000297716 - 2.914719331
136 RY*(8)C5 s(0.00%)p1.00(8.93%)d10.20(91.07%) 0.000207572 - 2.345258770
137 RY*(9)C5 s(29.70%)p1.56(46.29%)d0.81(24.01%) 0.000156502 - 1.638694270
138 RY*(10)C5 s(4.00%)p2.45(9.80%)d21.54(86.20%) 0.000052732 - 1.982708287
139 RY*(11)C5 s(2.00%)p9.09(18.14%)d40.02(79.86%) 0.000011086 - 3.406375266
140 RY*(12)C5 s(7.76%)p1.55(12.04%)d10.33(80.19%) 0.000010432 - 3.290891769
141 RY*(13)C5 s(4.56%)p17.07(77.94%)d3.83(17.50%) 0.000012017 - 2.861251137
142 RY*(14)C5 s(14.60%)p1.99(29.12%)d3.86(56.28%) 0.000017420 - 4.962741007
143 RY*(15)C5 s(88.89%)p0.04(3.93%)d0.08(7.18%) 0.000002413 - 20.106652636
144 RY*(16)C5 s(0.00%)p1.00(1.86%)d52.63(98.14%) 0.000000000 - 2.530179283
145 RY*(17)C5 s(1.20%)p78.92(94.97%)d3.18(3.82%) 0.000008622 - 1.104350537
146 RY*(18)C5 s(0.00%)p1.00(59.60%)d0.68(40.40%) -0.000000000 - 1.598695545
147 RY*(19)C5 s(0.00%)p1.00(98.96%)d0.01(1.04%) 0.000000000 - 2.932857891
148 RY*(20)C5 s(0.38%)p39.09(14.98%)d99.99(84.63%) 0.000009670 - 3.546597816
149 RY*(21)C5 s(56.64%)p0.65(36.97%)d0.11(6.39%) 0.000009821 - 1.246882630
150 RY*(22)C5 s(0.00%)p1.00(24.64%)d3.06(75.36%) -0.000000000 - 2.196226973
151 RY*(1)C6 s(0.86%)p99.99(90.26%)d10.31(8.88%) 0.007008880 - 1.358580261
152 RY*(2)C6 s(1.00%)p98.31(98.35%)d0.65(0.65%) 0.002357413 - 1.396759496
153 RY*(3)C6 s(0.00%)p1.00(82.44%)d0.21(17.56%) 0.001326053 - 0.812801669
154 RY*(4)C6 s(64.08%)p0.10(6.34%)d0.46(29.58%) 0.000823714 - 1.722471534
155 RY*(5)C6 s(0.00%)p1.00(6.66%)d14.01(93.34%) 0.000715030 - 2.438859113
156 RY*(6)C6 s(11.92%)p2.20(26.21%)d5.19(61.87%) 0.000499301 - 1.910505868
157 RY*(7)C6 s(4.47%)p10.65(47.65%)d10.70(47.88%) 0.000229726 - 1.598213146
158 RY*(8)C6 s(31.91%)p0.11(3.49%)d2.02(64.60%) 0.000124720 - 1.955977691
159 RY*(9)C6 s(24.12%)p1.46(35.24%)d1.68(40.64%) 0.000093198 - 4.763727442
160 RY*(10)C6 s(10.36%)p5.23(54.16%)d3.43(35.48%) 0.000065890 - 2.063212018
161 RY*(11)C6 s(0.00%)p1.00(32.45%)d2.08(67.55%) 0.000064386 - 1.877558041
162 RY*(12)C6 s(3.14%)p7.97(25.01%)d22.90(71.85%) 0.000041357 - 3.254527191
163 RY*(13)C6 s(13.91%)p4.25(59.16%)d1.94(26.93%) 0.000010367 - 3.431905365
164 RY*(14)C6 s(0.00%)p1.00(2.06%)d47.53(97.94%) -0.000000000 - 2.697668025
165 RY*(15)C6 s(0.00%)p1.00(37.98%)d1.63(62.02%) -0.000000000 - 1.658855210
166 RY*(16)C6 s(81.63%)p0.04(2.96%)d0.19(15.41%) 0.000000646 - 16.690306138
167 RY*(17)C6 s(42.78%)p0.38(16.24%)d0.96(40.98%) 0.000007544 - 2.090313039
168 RY*(18)C6 s(2.02%)p35.84(72.21%)d12.79(25.77%) 0.000007260 - 3.149185698
169 RY*(19)C6 s(0.00%)p1.00(95.49%)d0.05(4.51%) -0.000000000 - 2.956990165
170 RY*(20)C6 s(3.96%)p2.30(9.10%)d21.94(86.94%) 0.000003726 - 3.597421621
171 RY*(21)C6 s(0.00%)p1.00(42.94%)d1.33(57.06%) -0.000000000 - 1.037239482
172 RY*(22)C6 s(3.95%)p13.63(53.78%)d10.72(42.28%) 0.000008508 - 3.019644579
173 RY*(1)H7 s(99.89%)p0.00(0.11%) 0.001247633 - 1.247692281
174 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000213490 - 2.064378485
175 RY*(3)H7 s(98.58%)p0.01(1.42%) 0.000145712 - 2.175273623
176 RY*(4)H7 s(0.34%)p99.99(99.66%) 0.000056289 - 2.769641860
177 RY*(5)H7 s(1.24%)p79.89(98.76%) 0.000042491 - 2.924587526
178 RY*(1)H8 s(99.92%)p0.00(0.08%) 0.003511914 - 0.512440925
179 RY*(2)H8 s(0.00%)p1.00(100.00%) 0.000254445 - 2.106517526
180 RY*(3)H8 s(89.78%)p0.11(10.22%) 0.000197093 - 2.542436461
181 RY*(4)H8 s(2.00%)p49.09(98.00%) 0.000065113 - 2.854523172
182 RY*(5)H8 s(8.33%)p11.01(91.67%) 0.000048487 - 2.942972634
183 RY*(1)O9 s(0.00%)p1.00(98.97%)d0.01(1.03%) 0.004653012 - 0.817616990
184 RY*(2)O9 s(0.00%)p1.00(97.60%)d0.02(2.40%) 0.001775468 - 0.717620758
185 RY*(3)O9 s(44.09%)p1.22(53.94%)d0.04(1.98%) 0.000531693 - 1.439508220
186 RY*(4)O9 s(36.44%)p1.51(55.13%)d0.23(8.42%) 0.000173935 - 1.452992406
187 RY*(5)O9 s(0.00%)p1.00(13.72%)d6.29(86.28%) 0.000096941 - 2.929363257
188 RY*(6)O9 s(30.67%)p1.16(35.71%)d1.10(33.62%) 0.000087484 - 2.927961558
189 RY*(7)O9 s(16.78%)p1.33(22.32%)d3.63(60.91%) 0.000042871 - 1.974636002
190 RY*(8)O9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000052317 - 1.966821892
191 RY*(9)O9 s(0.00%)p1.00(86.09%)d0.16(13.91%) 0.000013887 - 1.456452263
192 RY*(10)O9 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000006711 - 1.476725253
193 RY*(11)O9 s(22.18%)p2.76(61.12%)d0.75(16.70%) 0.000004733 - 1.935801855
194 RY*(12)O9 s(16.77%)p4.24(71.08%)d0.73(12.16%) 0.000003229 - 4.098429532
195 RY*(13)O9 s(99.84%)p0.00(0.11%)d0.00(0.05%) 0.000000016 - 49.826739314
196 RY*(14)O9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 6.861385508
197 RY*(15)O9 s(0.00%)p1.00(0.86%)d99.99(99.14%) 0.000003289 - 2.021048118
198 RY*(16)O9 s(0.00%)p1.00(1.79%)d54.91(98.21%) 0.000000188 - 7.094794086
199 RY*(17)O9 s(0.00%)p1.00(100.00%) 0.000000978 - 5.069213303
200 RY*(18)O9 s(0.00%)p1.00(1.63%)d60.29(98.37%) 0.000000506 - 6.721054718
201 RY*(19)O9 s(32.90%)p0.01(0.41%)d2.03(66.69%) 0.000000908 - 1.711751918
202 RY*(20)O9 s(0.31%)p0.50(0.15%)d99.99(99.54%) 0.000000302 - 7.028104009
203 RY*(21)O9 s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.000000797 - 5.400651354
204 RY*(22)O9 s(0.05%)p9.35(0.47%)d99.99(99.48%) 0.000000220 - 7.184881484
205 RY*(1)H10 s(99.92%)p0.00(0.08%) 0.003511914 - 0.512440925
206 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000254445 - 2.106517526
207 RY*(3)H10 s(89.78%)p0.11(10.22%) 0.000197093 - 2.542436461
208 RY*(4)H10 s(2.00%)p49.09(98.00%) 0.000065113 - 2.854523171
209 RY*(5)H10 s(8.33%)p11.01(91.67%) 0.000048487 - 2.942972634
210 RY*(1)H11 s(99.89%)p0.00(0.11%) 0.001247633 - 1.247692281
211 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000213490 - 2.064378485
212 RY*(3)H11 s(98.58%)p0.01(1.42%) 0.000145712 - 2.175273622
213 RY*(4)H11 s(0.34%)p99.99(99.66%) 0.000056289 - 2.769641861
214 RY*(5)H11 s(1.24%)p79.89(98.76%) 0.000042491 - 2.924587526
215 RY*(1)H12 s(99.30%)p0.01(0.70%) 0.000809880 - 1.243391561
216 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000257747 - 2.077709463
217 RY*(3)H12 s(97.39%)p0.03(2.61%) 0.000140195 - 2.251974185
218 RY*(4)H12 s(0.00%)p1.00(100.00%) 0.000049147 - 2.689344728
219 RY*(5)H12 s(3.35%)p28.82(96.65%) 0.000034507 - 2.892555020

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.977001790 - -0.516978919
2 BD(1)C1-C6 3, 4 1.977001790 - -0.516978919
3 BD(1)C1-H12 5, 6 1.980536722 - -0.350279165
4 BD(1)C2-C3 7, 8 1.979214504 - -0.528127612
5 BD(2)C2-C3 9, 10 1.794855088 - -0.081799336
6 BD(1)C2-H11 11, 12 1.978930003 - -0.349516772
7 BD(1)C3-C4 13, 14 1.976670816 - -0.472549787
8 BD(1)C3-H10 15, 16 1.980470935 - -0.332197813
9 BD(1)C4-C5 17, 18 1.976670817 - -0.472549787
10 BD(1)C4-O9 19, 20 1.993949628 - -0.773876589
11 BD(2)C4-O9 21, 22 1.985919504 - -0.135614801
12 BD(1)C5-C6 23, 24 1.979214504 - -0.528127612
13 BD(2)C5-C6 25, 26 1.794855088 - -0.081799336
14 BD(1)C5-H8 27, 28 1.980470935 - -0.332197813
15 BD(1)C6-H7 29, 30 1.978930003 - -0.349516772
16 CR(1)C1 31 1.999139120 - -9.848745139
17 CR(1)C2 32 1.999153689 - -9.859773346
18 CR(1)C3 33 1.999064385 - -9.841767488
19 CR(1)C4 34 1.999048330 - -9.904798437
20 CR(1)C5 35 1.999064385 - -9.841767488
21 CR(1)C6 36 1.999153689 - -9.859773346
22 CR(1)O9 37 1.999791535 - -18.626362775
23 LP(1)C1 38 1.178388772 - 0.051864733
24 LP(1)O9 39 1.978198636 - -0.476022584
25 LP(2)O9 40 1.907261263 - -0.036768376
26 RY*(1)C1 41 0.006721722 - 1.431296259
27 RY*(2)C1 42 0.005525032 - 0.456771921
28 RY*(3)C1 43 0.002217621 - 1.443944412
29 RY*(4)C1 44 0.000984321 - 0.866460102
30 RY*(5)C1 45 0.000589562 - 1.611360080
31 RY*(6)C1 46 0.000305851 - 3.553736773
32 RY*(7)C1 47 0.000240376 - 1.700763451
33 RY*(8)C1 48 0.000145457 - 2.728712709
34 RY*(9)C1 49 0.000104382 - 2.005968834
35 RY*(10)C1 50 0.000035181 - 3.496171378
36 RY*(11)C1 51 0.000035339 - 2.160036310
37 RY*(12)C1 52 0.000032696 - 3.052371801
38 RY*(13)C1 53 0.000012070 - 2.399635382
39 RY*(14)C1 54 0.000018616 - 1.160315047
40 RY*(15)C1 55 0.000000108 - 19.386532748
41 RY*(16)C1 56 -0.000000000 - 3.498546030
42 RY*(17)C1 57 -0.000000000 - 0.695448089
43 RY*(18)C1 58 0.000000516 - 2.721466346
44 RY*(19)C1 59 0.000000000 - 1.257321837
45 RY*(20)C1 60 0.000000302 - 3.272040198
46 RY*(21)C1 61 -0.000000000 - 2.834863241
47 RY*(22)C1 62 0.000003523 - 3.469892190
48 RY*(1)C2 63 0.007008880 - 1.358580261
49 RY*(2)C2 64 0.002357413 - 1.396759496
50 RY*(3)C2 65 0.001326053 - 0.812801669
51 RY*(4)C2 66 0.000823714 - 1.722471526
52 RY*(5)C2 67 0.000715030 - 2.438859113
53 RY*(6)C2 68 0.000499301 - 1.910505868
54 RY*(7)C2 69 0.000229726 - 1.598213138
55 RY*(8)C2 70 0.000124720 - 1.955977710
56 RY*(9)C2 71 0.000093198 - 4.763727106
57 RY*(10)C2 72 0.000065890 - 2.063212340
58 RY*(11)C2 73 0.000064386 - 1.877558041
59 RY*(12)C2 74 0.000041357 - 3.254527198
60 RY*(13)C2 75 0.000010367 - 3.431905582
61 RY*(14)C2 76 -0.000000000 - 2.697668025
62 RY*(15)C2 77 0.000000000 - 1.658855210
63 RY*(16)C2 78 0.000000646 - 16.690306148
64 RY*(17)C2 79 0.000007544 - 2.090312918
65 RY*(18)C2 80 0.000007260 - 3.149185567
66 RY*(19)C2 81 0.000000000 - 2.956990165
67 RY*(20)C2 82 0.000003726 - 3.597421616
68 RY*(21)C2 83 -0.000000000 - 1.037239482
69 RY*(22)C2 84 0.000008508 - 3.019644611
70 RY*(1)C3 85 0.006204965 - 1.515777771
71 RY*(2)C3 86 0.003185066 - 1.079748817
72 RY*(3)C3 87 0.003095940 - 0.610778456
73 RY*(4)C3 88 0.001313929 - 1.144521961
74 RY*(5)C3 89 0.000656081 - 2.251554311
75 RY*(6)C3 90 0.000419653 - 1.384483938
76 RY*(7)C3 91 0.000297716 - 2.914719330
77 RY*(8)C3 92 0.000207572 - 2.345258770
78 RY*(9)C3 93 0.000156502 - 1.638694257
79 RY*(10)C3 94 0.000052732 - 1.982707911
80 RY*(11)C3 95 0.000011086 - 3.406375259
81 RY*(12)C3 96 0.000010432 - 3.290891791
82 RY*(13)C3 97 0.000012017 - 2.861251110
83 RY*(14)C3 98 0.000017420 - 4.962740989
84 RY*(15)C3 99 0.000002413 - 20.106652795
85 RY*(16)C3 100 -0.000000000 - 2.530179283
86 RY*(17)C3 101 0.000008622 - 1.104350585
87 RY*(18)C3 102 -0.000000000 - 1.598695545
88 RY*(19)C3 103 -0.000000000 - 2.932857892
89 RY*(20)C3 104 0.000009670 - 3.546597833
90 RY*(21)C3 105 0.000009821 - 1.246882833
91 RY*(22)C3 106 -0.000000000 - 2.196226972
92 RY*(1)C4 107 0.014643355 - 1.286047310
93 RY*(2)C4 108 0.005004697 - 1.960005647
94 RY*(3)C4 109 0.003291163 - 2.329772381
95 RY*(4)C4 110 0.001667781 - 2.485414674
96 RY*(5)C4 111 0.001541390 - 1.643991236
97 RY*(6)C4 112 0.000708276 - 2.244720132
98 RY*(7)C4 113 0.000361135 - 0.903427025
99 RY*(8)C4 114 0.000230002 - 3.557857046
100 RY*(9)C4 115 0.000166362 - 2.596212602
101 RY*(10)C4 116 0.000141142 - 3.575567060
102 RY*(11)C4 117 0.000077824 - 3.261631210
103 RY*(12)C4 118 0.000026855 - 3.626553712
104 RY*(13)C4 119 0.000014968 - 1.532506410
105 RY*(14)C4 120 0.000022272 - 1.632801496
106 RY*(15)C4 121 0.000004301 - 2.489995769
107 RY*(16)C4 122 -0.000000000 - 2.213084893
108 RY*(17)C4 123 0.000000000 - 2.900210744
109 RY*(18)C4 124 0.000001655 - 16.846372188
110 RY*(19)C4 125 0.000000228 - 3.243304461
111 RY*(20)C4 126 -0.000000000 - 0.779681261
112 RY*(21)C4 127 0.000005856 - 3.358510212
113 RY*(22)C4 128 0.000000000 - 1.370371475
114 RY*(1)C5 129 0.006204965 - 1.515777771
115 RY*(2)C5 130 0.003185066 - 1.079748817
116 RY*(3)C5 131 0.003095940 - 0.610778456
117 RY*(4)C5 132 0.001313929 - 1.144521966
118 RY*(5)C5 133 0.000656081 - 2.251554313
119 RY*(6)C5 134 0.000419653 - 1.384483938
120 RY*(7)C5 135 0.000297716 - 2.914719331
121 RY*(8)C5 136 0.000207572 - 2.345258770
122 RY*(9)C5 137 0.000156502 - 1.638694270
123 RY*(10)C5 138 0.000052732 - 1.982708287
124 RY*(11)C5 139 0.000011086 - 3.406375266
125 RY*(12)C5 140 0.000010432 - 3.290891769
126 RY*(13)C5 141 0.000012017 - 2.861251137
127 RY*(14)C5 142 0.000017420 - 4.962741007
128 RY*(15)C5 143 0.000002413 - 20.106652636
129 RY*(16)C5 144 0.000000000 - 2.530179283
130 RY*(17)C5 145 0.000008622 - 1.104350537
131 RY*(18)C5 146 -0.000000000 - 1.598695545
132 RY*(19)C5 147 0.000000000 - 2.932857891
133 RY*(20)C5 148 0.000009670 - 3.546597816
134 RY*(21)C5 149 0.000009821 - 1.246882630
135 RY*(22)C5 150 -0.000000000 - 2.196226973
136 RY*(1)C6 151 0.007008880 - 1.358580261
137 RY*(2)C6 152 0.002357413 - 1.396759496
138 RY*(3)C6 153 0.001326053 - 0.812801669
139 RY*(4)C6 154 0.000823714 - 1.722471534
140 RY*(5)C6 155 0.000715030 - 2.438859113
141 RY*(6)C6 156 0.000499301 - 1.910505868
142 RY*(7)C6 157 0.000229726 - 1.598213146
143 RY*(8)C6 158 0.000124720 - 1.955977691
144 RY*(9)C6 159 0.000093198 - 4.763727442
145 RY*(10)C6 160 0.000065890 - 2.063212018
146 RY*(11)C6 161 0.000064386 - 1.877558041
147 RY*(12)C6 162 0.000041357 - 3.254527191
148 RY*(13)C6 163 0.000010367 - 3.431905365
149 RY*(14)C6 164 -0.000000000 - 2.697668025
150 RY*(15)C6 165 -0.000000000 - 1.658855210
151 RY*(16)C6 166 0.000000646 - 16.690306138
152 RY*(17)C6 167 0.000007544 - 2.090313039
153 RY*(18)C6 168 0.000007260 - 3.149185698
154 RY*(19)C6 169 0.000000000 - 2.956990165
155 RY*(20)C6 170 0.000003726 - 3.597421621
156 RY*(21)C6 171 -0.000000000 - 1.037239482
157 RY*(22)C6 172 0.000008508 - 3.019644579
158 RY*(1)H7 173 0.001247633 - 1.247692281
159 RY*(2)H7 174 0.000213490 - 2.064378485
160 RY*(3)H7 175 0.000145712 - 2.175273623
161 RY*(4)H7 176 0.000056289 - 2.769641860
162 RY*(5)H7 177 0.000042491 - 2.924587526
163 RY*(1)H8 178 0.003511914 - 0.512440925
164 RY*(2)H8 179 0.000254445 - 2.106517526
165 RY*(3)H8 180 0.000197093 - 2.542436461
166 RY*(4)H8 181 0.000065113 - 2.854523172
167 RY*(5)H8 182 0.000048487 - 2.942972634
168 RY*(1)O9 183 0.004653012 - 0.817616990
169 RY*(2)O9 184 0.001775468 - 0.717620758
170 RY*(3)O9 185 0.000531693 - 1.439508220
171 RY*(4)O9 186 0.000173935 - 1.452992406
172 RY*(5)O9 187 0.000096941 - 2.929363257
173 RY*(6)O9 188 0.000087484 - 2.927961558
174 RY*(7)O9 189 0.000042871 - 1.974636002
175 RY*(8)O9 190 0.000052317 - 1.966821892
176 RY*(9)O9 191 0.000013887 - 1.456452263
177 RY*(10)O9 192 0.000006711 - 1.476725253
178 RY*(11)O9 193 0.000004733 - 1.935801855
179 RY*(12)O9 194 0.000003229 - 4.098429532
180 RY*(13)O9 195 0.000000016 - 49.826739314
181 RY*(14)O9 196 0.000000000 - 6.861385508
182 RY*(15)O9 197 0.000003289 - 2.021048118
183 RY*(16)O9 198 0.000000188 - 7.094794086
184 RY*(17)O9 199 0.000000978 - 5.069213303
185 RY*(18)O9 200 0.000000506 - 6.721054718
186 RY*(19)O9 201 0.000000908 - 1.711751918
187 RY*(20)O9 202 0.000000302 - 7.028104009
188 RY*(21)O9 203 0.000000797 - 5.400651354
189 RY*(22)O9 204 0.000000220 - 7.184881484
190 RY*(1)H10 205 0.003511914 - 0.512440925
191 RY*(2)H10 206 0.000254445 - 2.106517526
192 RY*(3)H10 207 0.000197093 - 2.542436461
193 RY*(4)H10 208 0.000065113 - 2.854523171
194 RY*(5)H10 209 0.000048487 - 2.942972634
195 RY*(1)H11 210 0.001247633 - 1.247692281
196 RY*(2)H11 211 0.000213490 - 2.064378485
197 RY*(3)H11 212 0.000145712 - 2.175273622
198 RY*(4)H11 213 0.000056289 - 2.769641861
199 RY*(5)H11 214 0.000042491 - 2.924587526
200 RY*(1)H12 215 0.000809880 - 1.243391561
201 RY*(2)H12 216 0.000257747 - 2.077709463
202 RY*(3)H12 217 0.000140195 - 2.251974185
203 RY*(4)H12 218 0.000049147 - 2.689344728
204 RY*(5)H12 219 0.000034507 - 2.892555020
205 BD*(1)C1-C2 0.017757472 - 0.734350880
206 BD*(1)C1-C6 0.017757472 - 0.734350880
207 BD*(1)C1-H12 0.014650626 - 0.589263298
208 BD*(1)C2-C3 0.015931728 - 0.763781867
209 BD*(2)C2-C3 0.353349966 - 0.203065790
210 BD*(1)C2-H11 0.016840465 - 0.585977649
211 BD*(1)C3-C4 0.052692771 - 0.690937683
212 BD*(1)C3-H10 0.014493444 - 0.606721836
213 BD*(1)C4-C5 0.052692771 - 0.690937684
214 BD*(1)C4-O9 0.012094825 - 0.738421177
215 BD*(2)C4-O9 0.514859984 - 0.201634229
216 BD*(1)C5-C6 0.015931728 - 0.763781867
217 BD*(2)C5-C6 0.353349966 - 0.203065790
218 BD*(1)C5-H8 0.014493444 - 0.606721836
219 BD*(1)C6-H7 0.016840465 - 0.585977649

Quote

I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA