WebMO Job Summary

385147: C7H8O para cresol Cs conformer 1, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C7H8O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -346.894738589 Hartree
Dipole Moment 1.3478 Debye
Server class (386730)
CPU time 275.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.5378541 0.18472292922
b 1.4576654 0.04862248403
c 1.1622173 0.03876739621

Partial Charges

Atom Symbol Charge
1 C -0.535760  
2 C 0.725345  
3 C -0.322460  
4 C 0.189402  
5 C 0.092379  
6 C -0.012339  
7 C -0.655676  
8 H 0.077421  
9 H 0.067216  
10 O -0.442698  
11 H 0.267463  
12 H 0.092191  
13 H 0.081363  
14 H 0.112906  
15 H 0.131625  
16 H 0.131625  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.15728
2 - 2 - -10.23463
3 - 2 - -10.17739
4 - 2 - -10.1754
5 - 2 - -10.17482
6 - 2 - -10.17355
7 - 2 - -10.17025
8 - 2 - -10.16697
9 - 2 - -1.06592
10 - 2 - -0.86025
11 - 2 - -0.77133
12 - 2 - -0.75347
13 - 2 - -0.68696
14 - 2 - -0.62763
15 - 2 - -0.5955
16 - 2 - -0.55097
17 - 2 - -0.49177
18 - 2 - -0.47081
19 - 2 - -0.44154
20 - 2 - -0.42736
21 - 2 - -0.42552
22 - 2 - -0.40861
23 - 2 - -0.4074
24 - 2 - -0.3787
25 - 2 - -0.3612
26 - 2 - -0.34325
27 - 2 - -0.33324
28 - 2 - -0.25972
29 - 2 - -0.22482
30 - 0 - -0.01892
31 - 0 - -0.00398
32 - 0 - -0.00189
33 - 0 - 0.00764
34 - 0 - 0.02351
35 - 0 - 0.0286
36 - 0 - 0.0477
37 - 0 - 0.05202
38 - 0 - 0.05941
39 - 0 - 0.06426
40 - 0 - 0.07363
41 - 0 - 0.07812
42 - 0 - 0.08713
43 - 0 - 0.09264
44 - 0 - 0.11464
45 - 0 - 0.11703
46 - 0 - 0.12101
47 - 0 - 0.12634
48 - 0 - 0.13992
49 - 0 - 0.14339
50 - 0 - 0.15381
51 - 0 - 0.1542
52 - 0 - 0.16062
53 - 0 - 0.16914
54 - 0 - 0.17595
55 - 0 - 0.18024
56 - 0 - 0.18521
57 - 0 - 0.20018
58 - 0 - 0.20494
59 - 0 - 0.20917
60 - 0 - 0.21128
61 - 0 - 0.21493
62 - 0 - 0.22436
63 - 0 - 0.22834
64 - 0 - 0.24138
65 - 0 - 0.24679
66 - 0 - 0.25066
67 - 0 - 0.25546
68 - 0 - 0.26188
69 - 0 - 0.2652
70 - 0 - 0.26827
71 - 0 - 0.29951
72 - 0 - 0.30246
73 - 0 - 0.31847
74 - 0 - 0.33506
75 - 0 - 0.35528
76 - 0 - 0.36204
77 - 0 - 0.37041
78 - 0 - 0.38424
79 - 0 - 0.4113
80 - 0 - 0.45807
81 - 0 - 0.46614
82 - 0 - 0.49593
83 - 0 - 0.50185
84 - 0 - 0.50744
85 - 0 - 0.523
86 - 0 - 0.52903
87 - 0 - 0.5352
88 - 0 - 0.53998
89 - 0 - 0.54728
90 - 0 - 0.55957
91 - 0 - 0.56398
92 - 0 - 0.57414
93 - 0 - 0.58608
94 - 0 - 0.60275
95 - 0 - 0.60303
96 - 0 - 0.61764
97 - 0 - 0.63172
98 - 0 - 0.63486
99 - 0 - 0.64359
100 - 0 - 0.65946
101 - 0 - 0.676
102 - 0 - 0.6823
103 - 0 - 0.68735
104 - 0 - 0.7067
105 - 0 - 0.71956
106 - 0 - 0.74543
107 - 0 - 0.7474
108 - 0 - 0.76794
109 - 0 - 0.76947
110 - 0 - 0.78068
111 - 0 - 0.79448
112 - 0 - 0.81855
113 - 0 - 0.8193
114 - 0 - 0.83703
115 - 0 - 0.85541
116 - 0 - 0.86689
117 - 0 - 0.87535
118 - 0 - 0.87956
119 - 0 - 0.88527
120 - 0 - 0.94903
121 - 0 - 0.99013
122 - 0 - 1.01019
123 - 0 - 1.01035
124 - 0 - 1.05508
125 - 0 - 1.05982
126 - 0 - 1.06517
127 - 0 - 1.07514
128 - 0 - 1.11454
129 - 0 - 1.13517
130 - 0 - 1.15659
131 - 0 - 1.19482
132 - 0 - 1.20299
133 - 0 - 1.22039
134 - 0 - 1.22883
135 - 0 - 1.2447
136 - 0 - 1.25836
137 - 0 - 1.29187
138 - 0 - 1.3133
139 - 0 - 1.32484
140 - 0 - 1.34265
141 - 0 - 1.34365
142 - 0 - 1.36441
143 - 0 - 1.37481
144 - 0 - 1.39201
145 - 0 - 1.41914
146 - 0 - 1.46635
147 - 0 - 1.50571
148 - 0 - 1.51447
149 - 0 - 1.55759
150 - 0 - 1.6016
151 - 0 - 1.61784
152 - 0 - 1.62119
153 - 0 - 1.62975
154 - 0 - 1.68075
155 - 0 - 1.70268
156 - 0 - 1.7347
157 - 0 - 1.77799
158 - 0 - 1.77959
159 - 0 - 1.78821
160 - 0 - 1.82636
161 - 0 - 1.89478
162 - 0 - 1.9274
163 - 0 - 1.93427
164 - 0 - 1.99162
165 - 0 - 1.99202
166 - 0 - 2.01718
167 - 0 - 2.10305
168 - 0 - 2.17426
169 - 0 - 2.17571
170 - 0 - 2.20184
171 - 0 - 2.25835
172 - 0 - 2.29264
173 - 0 - 2.33924
174 - 0 - 2.35193
175 - 0 - 2.35842
176 - 0 - 2.37527
177 - 0 - 2.40531
178 - 0 - 2.50291
179 - 0 - 2.57712
180 - 0 - 2.58781
181 - 0 - 2.6387
182 - 0 - 2.64277
183 - 0 - 2.65074
184 - 0 - 2.6866
185 - 0 - 2.73566
186 - 0 - 2.73981
187 - 0 - 2.75865
188 - 0 - 2.7689
189 - 0 - 2.77265
190 - 0 - 2.84866
191 - 0 - 2.85553
192 - 0 - 2.87128
193 - 0 - 2.87935
194 - 0 - 2.89949
195 - 0 - 2.95265
196 - 0 - 3.03234
197 - 0 - 3.05431
198 - 0 - 3.0587
199 - 0 - 3.08093
200 - 0 - 3.11146
201 - 0 - 3.13751
202 - 0 - 3.13969
203 - 0 - 3.16888
204 - 0 - 3.22205
205 - 0 - 3.24134
206 - 0 - 3.2826
207 - 0 - 3.30134
208 - 0 - 3.32581
209 - 0 - 3.35618
210 - 0 - 3.36085
211 - 0 - 3.36853
212 - 0 - 3.38087
213 - 0 - 3.41984
214 - 0 - 3.44127
215 - 0 - 3.4477
216 - 0 - 3.47744
217 - 0 - 3.48538
218 - 0 - 3.54325
219 - 0 - 3.56275
220 - 0 - 3.5821
221 - 0 - 3.58285
222 - 0 - 3.59681
223 - 0 - 3.62265
224 - 0 - 3.64404
225 - 0 - 3.64801
226 - 0 - 3.67678
227 - 0 - 3.72095
228 - 0 - 3.73008
229 - 0 - 3.78384
230 - 0 - 3.7906
231 - 0 - 3.8206
232 - 0 - 3.83808
233 - 0 - 3.86587
234 - 0 - 3.94288
235 - 0 - 3.9641
236 - 0 - 3.97822
237 - 0 - 4.04551
238 - 0 - 4.07006
239 - 0 - 4.10329
240 - 0 - 4.18342
241 - 0 - 4.21645
242 - 0 - 4.34719
243 - 0 - 4.46586
244 - 0 - 4.54089
245 - 0 - 4.67889
246 - 0 - 4.82279
247 - 0 - 4.85241
248 - 0 - 5.00523
249 - 0 - 5.28431
250 - 0 - 5.55979
251 - 0 - 5.96488
252 - 0 - 6.83691
253 - 0 - 6.9467
254 - 0 - 7.02862
255 - 0 - 7.28674
256 - 0 - 7.33947
257 - 0 - 23.64402
258 - 0 - 23.94087
259 - 0 - 24.02083
260 - 0 - 24.0613
261 - 0 - 24.11494
262 - 0 - 24.14057
263 - 0 - 24.22643
264 - 0 - 49.98942
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.58220  
2 C -0.06621  
3 C -0.18027  
4 C -0.24407  
5 C 0.30981  
6 C -0.27692  
7 C -0.18456  
8 H 0.20193  
9 H 0.19973  
10 O -0.68691  
11 H 0.47236  
12 H 0.21684  
13 H 0.20219  
14 H 0.20294  
15 H 0.20766  
16 H 0.20766  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999303918 - -10.022834333
2 C1 Val(2S) 1.075967055 - -0.240415059
3 C1 Ryd(4S) 0.000605884 - 0.852553716
4 C1 Ryd(3S) 0.000045076 - 0.760185793
5 C1 Ryd(5S) 0.000002752 - 23.144804632
6 C1 Val(2p) 1.110126132 - -0.087506089
7 C1 Ryd(4p) 0.001540788 - 0.547141050
8 C1 Ryd(3p) 0.000235210 - 0.263524698
9 C1 Ryd(5p) 0.000087560 - 3.247701466
10 C1 Val(2p) 1.179017707 - -0.092036234
11 C1 Ryd(4p) 0.002982717 - 0.610997849
12 C1 Ryd(3p) 0.000180016 - 0.255814739
13 C1 Ryd(5p) 0.000051305 - 3.369266656
14 C1 Val(2p) 1.206355400 - -0.095249928
15 C1 Ryd(4p) 0.000433565 - 0.527762705
16 C1 Ryd(3p) 0.000045081 - 0.214923591
17 C1 Ryd(5p) 0.000042009 - 3.154315096
18 C1 Ryd(3d) 0.000857156 - 1.857839068
19 C1 Ryd(4d) 0.000054921 - 3.040494156
20 C1 Ryd(3d) 0.001381755 - 1.831022576
21 C1 Ryd(4d) 0.000009337 - 2.933718926
22 C1 Ryd(3d) 0.000565398 - 1.613998688
23 C1 Ryd(4d) 0.000057917 - 2.683336117
24 C1 Ryd(3d) 0.000906210 - 1.910972399
25 C1 Ryd(4d) 0.000112963 - 3.068289525
26 C1 Ryd(3d) 0.001153808 - 1.860230733
27 C1 Ryd(4d) 0.000080133 - 3.033878757
28 C2 Cor(1S) 1.999026337 - -10.030915744
29 C2 Val(2S) 0.885299707 - -0.134528689
30 C2 Ryd(3S) 0.000548063 - 0.974858360
31 C2 Ryd(4S) 0.000194959 - 1.115135778
32 C2 Ryd(5S) 0.000012453 - 21.709205690
33 C2 Val(2p) 1.066433203 - -0.053794817
34 C2 Ryd(4p) 0.005505073 - 1.200519866
35 C2 Ryd(3p) 0.000351862 - 0.871022934
36 C2 Ryd(5p) 0.000101961 - 3.356981504
37 C2 Val(2p) 1.078365672 - -0.049985887
38 C2 Ryd(4p) 0.003948940 - 1.079401248
39 C2 Ryd(3p) 0.000376639 - 0.730850057
40 C2 Ryd(5p) 0.000134005 - 3.482021475
41 C2 Val(2p) 1.018904567 - -0.096476964
42 C2 Ryd(3p) 0.001474579 - 0.581791267
43 C2 Ryd(4p) 0.000330004 - 0.600346479
44 C2 Ryd(5p) 0.000072142 - 2.556787136
45 C2 Ryd(3d) 0.000616515 - 1.970058741
46 C2 Ryd(4d) 0.000844809 - 3.713195906
47 C2 Ryd(3d) 0.000295151 - 1.291337769
48 C2 Ryd(4d) 0.000222192 - 3.333633553
49 C2 Ryd(3d) 0.000141343 - 1.307453200
50 C2 Ryd(4d) 0.000257542 - 3.301748626
51 C2 Ryd(3d) 0.000704272 - 1.916500278
52 C2 Ryd(4d) 0.000897861 - 3.754022796
53 C2 Ryd(3d) 0.001074363 - 1.790994341
54 C2 Ryd(4d) 0.000072756 - 3.462381890
55 C3 Cor(1S) 1.999054193 - -10.023720766
56 C3 Val(2S) 0.937487756 - -0.152597403
57 C3 Ryd(4S) 0.001087310 - 1.396724856
58 C3 Ryd(3S) 0.000119121 - 1.235828604
59 C3 Ryd(5S) 0.000012317 - 21.003401943
60 C3 Val(2p) 1.136599913 - -0.050803845
61 C3 Ryd(4p) 0.005666415 - 1.171494281
62 C3 Ryd(3p) 0.000270578 - 0.508819130
63 C3 Ryd(5p) 0.000108912 - 3.487650891
64 C3 Val(2p) 1.094612868 - -0.046337465
65 C3 Ryd(4p) 0.004421890 - 0.877022102
66 C3 Ryd(3p) 0.000360594 - 0.605809487
67 C3 Ryd(5p) 0.000127676 - 3.408609667
68 C3 Val(2p) 0.994042539 - -0.105898645
69 C3 Ryd(4p) 0.000794316 - 0.531021298
70 C3 Ryd(3p) 0.000478997 - 0.317557522
71 C3 Ryd(5p) 0.000014562 - 2.808902699
72 C3 Ryd(3d) 0.000701065 - 2.194504313
73 C3 Ryd(4d) 0.000742380 - 3.668846338
74 C3 Ryd(3d) 0.000368717 - 1.352297532
75 C3 Ryd(4d) 0.000115351 - 3.007772977
76 C3 Ryd(3d) 0.000264459 - 1.412919301
77 C3 Ryd(4d) 0.000105318 - 3.069694881
78 C3 Ryd(3d) 0.000844784 - 2.046641607
79 C3 Ryd(4d) 0.000448688 - 3.577958464
80 C3 Ryd(3d) 0.001366670 - 1.831633536
81 C3 Ryd(4d) 0.000054931 - 3.339529930
82 C4 Cor(1S) 1.999035214 - -10.022447789
83 C4 Val(2S) 0.946332483 - -0.159972112
84 C4 Ryd(3S) 0.001678242 - 1.022158422
85 C4 Ryd(4S) 0.000088331 - 1.485507351
86 C4 Ryd(5S) 0.000008842 - 21.156104460
87 C4 Val(2p) 1.060921287 - -0.050048782
88 C4 Ryd(4p) 0.004864607 - 0.919715153
89 C4 Ryd(3p) 0.000378317 - 0.739167021
90 C4 Ryd(5p) 0.000172191 - 3.242966437
91 C4 Val(2p) 1.178943867 - -0.060358508
92 C4 Ryd(4p) 0.005731065 - 1.208881018
93 C4 Ryd(3p) 0.000267172 - 0.527095625
94 C4 Ryd(5p) 0.000094468 - 3.316704375
95 C4 Val(2p) 1.038280635 - -0.108290876
96 C4 Ryd(4p) 0.001389895 - 0.529031262
97 C4 Ryd(3p) 0.000416593 - 0.370256724
98 C4 Ryd(5p) 0.000026585 - 2.719867669
99 C4 Ryd(3d) 0.001019080 - 2.071800117
100 C4 Ryd(4d) 0.000258046 - 3.628574321
101 C4 Ryd(3d) 0.000200383 - 1.356986259
102 C4 Ryd(4d) 0.000131653 - 3.152001482
103 C4 Ryd(3d) 0.000576833 - 1.241170982
104 C4 Ryd(4d) 0.000059311 - 3.064106279
105 C4 Ryd(3d) 0.000711130 - 2.113552042
106 C4 Ryd(4d) 0.000845078 - 3.670097314
107 C4 Ryd(3d) 0.001583082 - 1.814866980
108 C4 Ryd(4d) 0.000051547 - 3.394155701
109 C5 Cor(1S) 1.998751340 - -10.101166728
110 C5 Val(2S) 0.830075923 - -0.135044869
111 C5 Ryd(3S) 0.001134644 - 1.508232726
112 C5 Ryd(4S) 0.000160764 - 3.440778805
113 C5 Ryd(5S) 0.000018842 - 18.078297666
114 C5 Val(2p) 0.847480906 - -0.051499801
115 C5 Ryd(4p) 0.004774518 - 1.098086568
116 C5 Ryd(3p) 0.000486668 - 0.615801466
117 C5 Ryd(5p) 0.000136328 - 3.134460644
118 C5 Val(2p) 1.011490076 - -0.055610959
119 C5 Ryd(4p) 0.007093194 - 1.311301587
120 C5 Ryd(3p) 0.000620731 - 0.496081121
121 C5 Ryd(5p) 0.000163934 - 2.919397853
122 C5 Val(2p) 0.980131752 - -0.115418834
123 C5 Ryd(4p) 0.000766497 - 0.646183682
124 C5 Ryd(3p) 0.000543848 - 0.350422529
125 C5 Ryd(5p) 0.000076646 - 2.631236865
126 C5 Ryd(3d) 0.000803387 - 2.686012219
127 C5 Ryd(4d) 0.000902514 - 3.381869378
128 C5 Ryd(3d) 0.001092645 - 2.119801350
129 C5 Ryd(4d) 0.000046208 - 2.407609728
130 C5 Ryd(3d) 0.000497350 - 2.101719181
131 C5 Ryd(4d) 0.000104927 - 2.462142642
132 C5 Ryd(3d) 0.000720096 - 2.717458814
133 C5 Ryd(4d) 0.000743104 - 3.322768807
134 C5 Ryd(3d) 0.000944301 - 2.411061489
135 C5 Ryd(4d) 0.000432214 - 2.690661497
136 C6 Cor(1S) 1.999030525 - -10.027875643
137 C6 Val(2S) 0.944633838 - -0.165606468
138 C6 Ryd(3S) 0.001719320 - 0.969457846
139 C6 Ryd(4S) 0.000104190 - 1.772846997
140 C6 Ryd(5S) 0.000013534 - 20.935542162
141 C6 Val(2p) 1.152737137 - -0.065272983
142 C6 Ryd(4p) 0.005990088 - 1.131023474
143 C6 Ryd(3p) 0.000256057 - 0.566893373
144 C6 Ryd(5p) 0.000120458 - 3.317101518
145 C6 Val(2p) 1.087137163 - -0.061127808
146 C6 Ryd(4p) 0.004382246 - 0.932935912
147 C6 Ryd(3p) 0.000339681 - 0.694120224
148 C6 Ryd(5p) 0.000178427 - 3.273540548
149 C6 Val(2p) 1.072857305 - -0.116333058
150 C6 Ryd(4p) 0.001397144 - 0.504452056
151 C6 Ryd(3p) 0.000478283 - 0.368446313
152 C6 Ryd(5p) 0.000030960 - 2.730360816
153 C6 Ryd(3d) 0.000765440 - 2.085503942
154 C6 Ryd(4d) 0.000688555 - 3.674457248
155 C6 Ryd(3d) 0.000351992 - 1.233868500
156 C6 Ryd(4d) 0.000150132 - 3.110033852
157 C6 Ryd(3d) 0.000400116 - 1.301965324
158 C6 Ryd(4d) 0.000065412 - 3.154050572
159 C6 Ryd(3d) 0.000995342 - 2.033653136
160 C6 Ryd(4d) 0.000473534 - 3.636262857
161 C6 Ryd(3d) 0.001600455 - 1.794236573
162 C6 Ryd(4d) 0.000026220 - 3.413482703
163 C7 Cor(1S) 1.999054948 - -10.024838302
164 C7 Val(2S) 0.936474916 - -0.153330707
165 C7 Ryd(3S) 0.001212358 - 1.303689649
166 C7 Ryd(4S) 0.000142676 - 1.498633209
167 C7 Ryd(5S) 0.000015257 - 20.773961501
168 C7 Val(2p) 1.060862284 - -0.046541766
169 C7 Ryd(4p) 0.004048569 - 0.830479792
170 C7 Ryd(3p) 0.000350787 - 0.708173236
171 C7 Ryd(5p) 0.000141297 - 3.420342682
172 C7 Val(2p) 1.167547396 - -0.053861795
173 C7 Ryd(4p) 0.006262970 - 1.170654654
174 C7 Ryd(3p) 0.000255013 - 0.503465833
175 C7 Ryd(5p) 0.000083499 - 3.416359487
176 C7 Val(2p) 1.001577978 - -0.107300171
177 C7 Ryd(4p) 0.000938543 - 0.516542031
178 C7 Ryd(3p) 0.000460742 - 0.326255054
179 C7 Ryd(5p) 0.000021214 - 2.792188088
180 C7 Ryd(3d) 0.000873306 - 2.044876090
181 C7 Ryd(4d) 0.000296752 - 3.576245814
182 C7 Ryd(3d) 0.000293761 - 1.429313579
183 C7 Ryd(4d) 0.000149736 - 3.098421086
184 C7 Ryd(3d) 0.000348670 - 1.314555041
185 C7 Ryd(4d) 0.000062532 - 2.985291790
186 C7 Ryd(3d) 0.000767828 - 2.160885788
187 C7 Ryd(4d) 0.000852810 - 3.674793526
188 C7 Ryd(3d) 0.001395880 - 1.824345392
189 C7 Ryd(4d) 0.000065029 - 3.344924981
190 H8 Val(1S) 0.796504605 - 0.046137486
191 H8 Ryd(2S) 0.000748372 - 1.253466481
192 H8 Ryd(3S) 0.000145463 - 1.836173468
193 H8 Ryd(2p) 0.000044603 - 2.602484745
194 H8 Ryd(2p) 0.000426253 - 2.909237859
195 H8 Ryd(2p) 0.000196664 - 1.940018754
196 H9 Val(1S) 0.798298107 - 0.028138532
197 H9 Ryd(2S) 0.001091976 - 1.104139671
198 H9 Ryd(3S) 0.000146398 - 1.855443505
199 H9 Ryd(2p) 0.000324986 - 2.810966870
200 H9 Ryd(2p) 0.000160111 - 2.664604957
201 H9 Ryd(2p) 0.000244556 - 1.941519095
202 O10 Cor(1S) 1.999752192 - -18.942346777
203 O10 Val(2S) 1.655780857 - -0.914192029
204 O10 Ryd(3S) 0.000214376 - 1.225210055
205 O10 Ryd(4S) 0.000144202 - 2.048543190
206 O10 Ryd(5S) 0.000000474 - 49.600868594
207 O10 Val(2p) 1.408950106 - -0.308116415
208 O10 Ryd(3p) 0.001932536 - 0.623981877
209 O10 Ryd(4p) 0.000113692 - 1.365718618
210 O10 Ryd(5p) 0.000027709 - 5.176117815
211 O10 Val(2p) 1.717754667 - -0.328416325
212 O10 Ryd(3p) 0.002009149 - 0.651127604
213 O10 Ryd(4p) 0.000111285 - 1.386264569
214 O10 Ryd(5p) 0.000034216 - 5.060828459
215 O10 Val(2p) 1.882163396 - -0.323901316
216 O10 Ryd(3p) 0.002086131 - 0.457614868
217 O10 Ryd(4p) 0.000068835 - 1.082537077
218 O10 Ryd(5p) 0.000005361 - 4.823152805
219 O10 Ryd(3d) 0.005734146 - 2.144295414
220 O10 Ryd(4d) 0.000044288 - 7.054221336
221 O10 Ryd(3d) 0.000159874 - 1.652953707
222 O10 Ryd(4d) 0.000018966 - 6.855054042
223 O10 Ryd(3d) 0.003627565 - 1.557710028
224 O10 Ryd(4d) 0.000014335 - 6.785661742
225 O10 Ryd(3d) 0.003227289 - 1.837934749
226 O10 Ryd(4d) 0.000068691 - 7.022170840
227 O10 Ryd(3d) 0.002858558 - 1.819718082
228 O10 Ryd(4d) 0.000004668 - 6.899254808
229 H11 Val(1S) 0.525191805 - 0.094619809
230 H11 Ryd(2S) 0.000620923 - 1.206048272
231 H11 Ryd(3S) 0.000439972 - 1.661266359
232 H11 Ryd(2p) 0.000305152 - 2.609546824
233 H11 Ryd(2p) 0.000307392 - 2.416360733
234 H11 Ryd(2p) 0.000770793 - 1.914618092
235 H12 Val(1S) 0.781473848 - 0.050716450
236 H12 Ryd(2S) 0.000856872 - 1.164234614
237 H12 Ryd(3S) 0.000149939 - 1.828549365
238 H12 Ryd(2p) 0.000042287 - 2.607221554
239 H12 Ryd(2p) 0.000422135 - 2.905288768
240 H12 Ryd(2p) 0.000215373 - 1.957538782
241 H13 Val(1S) 0.796335136 - 0.047401790
242 H13 Ryd(2S) 0.000666679 - 1.241597408
243 H13 Ryd(3S) 0.000140784 - 1.843768029
244 H13 Ryd(2p) 0.000310206 - 2.824873427
245 H13 Ryd(2p) 0.000162163 - 2.691808573
246 H13 Ryd(2p) 0.000193399 - 1.939327345
247 H14 Val(1S) 0.795786675 - 0.033329688
248 H14 Ryd(2S) 0.000738246 - 0.746943035
249 H14 Ryd(3S) 0.000087389 - 2.042668452
250 H14 Ryd(2p) 0.000097897 - 2.152256334
251 H14 Ryd(2p) 0.000249407 - 2.828256552
252 H14 Ryd(2p) 0.000098729 - 1.934408580
253 H15 Val(1S) 0.790998769 - 0.033045894
254 H15 Ryd(2S) 0.000787204 - 0.634343853
255 H15 Ryd(3S) 0.000094183 - 2.204366267
256 H15 Ryd(2p) 0.000155893 - 2.310042648
257 H15 Ryd(2p) 0.000112219 - 2.050376694
258 H15 Ryd(2p) 0.000189968 - 2.517016656
259 H16 Val(1S) 0.790998769 - 0.033045894
260 H16 Ryd(2S) 0.000787204 - 0.634343853
261 H16 Ryd(3S) 0.000094183 - 2.204366267
262 H16 Ryd(2p) 0.000155893 - 2.310042648
263 H16 Ryd(2p) 0.000112219 - 2.050376694
264 H16 Ryd(2p) 0.000189968 - 2.517016656

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.58%)p2.27(69.32%)d0.00(0.10%) 0.981171701 - -0.094034536
2 BD(1)C2(C1) 2s(31.52%)p2.17(68.44%)d0.00(0.05%) 1.017613708 - -0.110044600
3 BD(1)C1(H14) 1s(23.35%)p3.28(76.57%)d0.00(0.08%) 1.197512846 - -0.134485495
4 BD(1)H14(C1) 14s(99.98%)p0.00(0.02%) 0.795984101 - 0.034701707
5 BD(1)C1(H15) 1s(23.04%)p3.34(76.87%)d0.00(0.09%) 1.199387240 - -0.136310181
6 BD(1)H15(C1) 15s(99.98%)p0.00(0.02%) 0.791190569 - 0.034670221
7 BD(1)C1(H16) 1s(23.04%)p3.34(76.87%)d0.00(0.09%) 1.199387240 - -0.136310181
8 BD(1)H16(C1) 16s(99.98%)p0.00(0.02%) 0.791190569 - 0.034670221
9 BD(1)C2(C3) 2s(33.94%)p1.94(65.98%)d0.00(0.08%) 1.008357206 - -0.060261924
10 BD(1)C3(C2) 3s(36.24%)p1.76(63.65%)d0.00(0.11%) 0.989271564 - -0.049727435
11 BD(1)C2(C7) 2s(34.43%)p1.90(65.50%)d0.00(0.07%) 1.007026568 - -0.057116696
12 BD(1)C7(C2) 7s(36.53%)p1.73(63.36%)d0.00(0.11%) 0.989660609 - -0.048471007
13 BD(2)C2(C7) 2s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.019541631 - -0.096514152
14 BD(2)C7(C2) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.002465563 - -0.107829820
15 BD(1)C3(C4) 3s(35.74%)p1.79(64.14%)d0.00(0.11%) 0.989559305 - -0.057153804
16 BD(1)C4(C3) 4s(36.60%)p1.73(63.28%)d0.00(0.11%) 0.997763612 - -0.055166445
17 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.994868542 - -0.106643406
18 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.039608829 - -0.109373170
19 BD(1)C3(H13) 3s(27.88%)p2.59(72.08%)d0.00(0.04%) 1.196160860 - -0.125583761
20 BD(1)H13(C3) 13s(99.96%)p0.00(0.04%) 0.796696827 - 0.049890369
21 BD(1)C4(C5) 4s(34.31%)p1.91(65.54%)d0.00(0.14%) 0.987021900 - -0.062243991
22 BD(1)C5(C4) 5s(37.21%)p1.69(62.74%)d0.00(0.05%) 1.010871142 - -0.074901166
23 BD(1)C4(H12) 4s(28.96%)p2.45(71.00%)d0.00(0.04%) 1.208528236 - -0.132701463
24 BD(1)H12(C4) 12s(99.96%)p0.00(0.04%) 0.781837752 - 0.053151694
25 BD(1)C5(C6) 5s(38.02%)p1.63(61.92%)d0.00(0.06%) 1.009347796 - -0.076626940
26 BD(1)C6(C5) 6s(34.77%)p1.87(65.09%)d0.00(0.14%) 0.995630988 - -0.068651336
27 BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.981100115 - -0.116472828
28 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.074143226 - -0.117790552
29 BD(1)C5(O10) 5s(24.50%)p3.08(75.38%)d0.00(0.12%) 0.673665141 - -0.074579000
30 BD(1)O10(C5) 10s(34.42%)p1.90(65.33%)d0.01(0.25%) 1.345760606 - -0.494488344
31 BD(1)C6(C7) 6s(36.75%)p1.72(63.13%)d0.00(0.12%) 1.002679991 - -0.063731228
32 BD(1)C7(C6) 7s(35.36%)p1.82(64.52%)d0.00(0.11%) 0.985490370 - -0.060796924
33 BD(1)C6(H9) 6s(28.34%)p2.53(71.61%)d0.00(0.05%) 1.193325902 - -0.139341848
34 BD(1)H9(C6) 9s(99.95%)p0.00(0.05%) 0.798683671 - 0.030565434
35 BD(1)C7(H8) 7s(27.98%)p2.57(71.98%)d0.00(0.04%) 1.196268197 - -0.126956742
36 BD(1)H8(C7) 8s(99.96%)p0.00(0.04%) 0.796873134 - 0.048689270
37 BD(1)O10(H11) 10s(20.78%)p3.79(78.86%)d0.02(0.36%) 1.469165710 - -0.446448239
38 BD(1)H11(O10) 11s(99.96%)p0.00(0.04%) 0.525392901 - 0.100710270
39 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999301279 - -10.022759645
40 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999028374 - -10.030957826
41 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999056950 - -10.023983921
42 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999036811 - -10.022728597
43 CR(1)C5 s(100.00%) 1.998756582 - -10.101222045
44 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999031913 - -10.028293668
45 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999057949 - -10.025115450
46 CR(1)O10 s(100.00%)p0.00(0.00%) 1.999751663 - -18.942856045
47 LP(1)O10 s(44.72%)p1.23(55.14%)d0.00(0.14%) 1.980941184 - -0.611008893
48 LP(2)O10 s(0.00%)p1.00(99.81%)d0.00(0.19%) 1.886288402 - -0.326741039
49 RY*(1)C1 s(0.02%)p99.99(97.31%)d99.99(2.67%) 0.003324062 - 0.707652718
50 RY*(2)C1 s(0.00%)p1.00(46.17%)d1.17(53.83%) 0.000879122 - 1.032580696
51 RY*(3)C1 s(19.65%)p1.16(22.78%)d2.93(57.56%) 0.000413243 - 1.543357106
52 RY*(4)C1 s(25.02%)p2.92(73.01%)d0.08(1.97%) 0.000297207 - 1.102375435
53 RY*(5)C1 s(0.19%)p99.99(47.48%)d99.99(52.33%) 0.000251406 - 0.953545743
54 RY*(6)C1 s(21.88%)p2.63(57.61%)d0.94(20.52%) 0.000108517 - 2.311352121
55 RY*(7)C1 s(0.00%)p1.00(15.30%)d5.54(84.70%) 0.000071004 - 1.214755401
56 RY*(8)C1 s(0.00%)p1.00(53.98%)d0.85(46.02%) 0.000042138 - 0.907243863
57 RY*(9)C1 s(0.03%)p99.99(96.92%)d99.99(3.05%) 0.000002477 - 2.932599639
58 RY*(10)C1 s(0.03%)p99.99(69.20%)d99.99(30.77%) 0.000006039 - 1.096402710
59 RY*(11)C1 s(0.00%)p1.00(82.37%)d0.21(17.63%) 0.000000632 - 0.428107543
60 RY*(12)C1 s(0.00%)p1.00(96.53%)d0.04(3.47%) 0.000000002 - 3.222786802
61 RY*(13)C1 s(0.74%)p49.70(36.80%)d84.34(62.46%) 0.000006059 - 1.600810745
62 RY*(14)C1 s(1.65%)p1.76(2.90%)d57.73(95.44%) 0.000009240 - 3.225329294
63 RY*(15)C1 s(98.93%)p0.01(0.75%)d0.00(0.32%) 0.000001070 - 22.859545408
64 RY*(16)C1 s(0.00%)p1.00(0.83%)d99.99(99.17%) 0.000000001 - 2.874133699
65 RY*(17)C1 s(88.84%)p0.04(3.75%)d0.08(7.41%) 0.000007392 - 0.949601300
66 RY*(18)C1 s(0.00%)p1.00(4.95%)d19.20(95.05%) 0.000000027 - 3.276614947
67 RY*(19)C1 s(2.81%)p25.91(72.83%)d8.67(24.36%) 0.000006360 - 0.751921397
68 RY*(20)C1 s(2.29%)p3.50(8.02%)d39.17(89.69%) 0.000007587 - 3.174632542
69 RY*(21)C1 s(27.27%)p0.32(8.62%)d2.35(64.11%) 0.000004994 - 1.392156292
70 RY*(22)C1 s(10.64%)p0.21(2.25%)d8.19(87.11%) 0.000002891 - 3.211125934
71 RY*(1)C2 s(2.56%)p34.65(88.66%)d3.43(8.78%) 0.006577110 - 1.348049294
72 RY*(2)C2 s(0.39%)p99.99(92.17%)d19.03(7.44%) 0.002956901 - 1.183886175
73 RY*(3)C2 s(0.00%)p1.00(86.53%)d0.16(13.47%) 0.001581395 - 0.857908547
74 RY*(4)C2 s(0.77%)p52.13(40.07%)d76.99(59.17%) 0.001193987 - 2.403078122
75 RY*(5)C2 s(24.13%)p0.60(14.41%)d2.55(61.46%) 0.000826185 - 1.968769313
76 RY*(6)C2 s(54.11%)p0.41(22.25%)d0.44(23.63%) 0.000430068 - 1.109957484
77 RY*(7)C2 s(0.00%)p1.00(0.21%)d99.99(99.79%) 0.000400954 - 3.176835188
78 RY*(8)C2 s(33.01%)p0.68(22.47%)d1.35(44.52%) 0.000160914 - 1.643126680
79 RY*(9)C2 s(0.00%)p1.00(7.92%)d11.63(92.08%) 0.000167758 - 2.149499911
80 RY*(10)C2 s(22.74%)p0.50(11.31%)d2.90(65.95%) 0.000113197 - 3.590889687
81 RY*(11)C2 s(4.87%)p4.96(24.17%)d14.56(70.96%) 0.000070294 - 2.902958058
82 RY*(12)C2 s(18.23%)p1.31(23.85%)d3.18(57.93%) 0.000069130 - 2.578105540
83 RY*(13)C2 s(21.48%)p2.52(54.15%)d1.13(24.37%) 0.000032028 - 3.259007848
84 RY*(14)C2 s(2.86%)p26.77(76.50%)d7.22(20.64%) 0.000040852 - 3.218225791
85 RY*(15)C2 s(11.94%)p5.11(61.04%)d2.26(27.02%) 0.000005970 - 1.893194546
86 RY*(16)C2 s(0.00%)p1.00(9.05%)d10.05(90.95%) 0.000002094 - 2.127940446
87 RY*(17)C2 s(0.00%)p1.00(4.15%)d23.10(95.85%) 0.000000076 - 1.352589882
88 RY*(18)C2 s(0.00%)p1.00(93.69%)d0.07(6.31%) 0.000003590 - 0.647249629
89 RY*(19)C2 s(0.00%)p1.00(98.48%)d0.02(1.52%) 0.000000023 - 2.661111614
90 RY*(20)C2 s(7.51%)p8.64(64.92%)d3.67(27.56%) 0.000002641 - 1.677821052
91 RY*(21)C2 s(92.50%)p0.03(2.34%)d0.06(5.16%) 0.000003196 - 18.916792812
92 RY*(22)C2 s(3.01%)p0.59(1.76%)d31.61(95.22%) 0.000001121 - 3.422444369
93 RY*(1)C3 s(0.85%)p99.99(89.36%)d11.51(9.79%) 0.006088631 - 1.295867951
94 RY*(2)C3 s(0.39%)p99.99(98.10%)d3.94(1.52%) 0.002169265 - 1.167838919
95 RY*(3)C3 s(0.00%)p1.00(64.64%)d0.55(35.36%) 0.000803952 - 0.896788217
96 RY*(4)C3 s(21.16%)p0.56(11.93%)d3.16(66.91%) 0.000688295 - 1.881708404
97 RY*(5)C3 s(37.27%)p0.76(28.44%)d0.92(34.29%) 0.000476165 - 2.025161991
98 RY*(6)C3 s(0.00%)p1.00(5.44%)d17.39(94.56%) 0.000426919 - 2.233940823
99 RY*(7)C3 s(36.59%)p0.28(10.09%)d1.46(53.32%) 0.000218667 - 1.592328839
100 RY*(8)C3 s(13.99%)p3.41(47.74%)d2.73(38.27%) 0.000169187 - 2.681456115
101 RY*(9)C3 s(34.75%)p1.48(51.29%)d0.40(13.96%) 0.000090544 - 1.758210565
102 RY*(10)C3 s(0.00%)p1.00(40.96%)d1.44(59.04%) 0.000080206 - 1.383061138
103 RY*(11)C3 s(20.92%)p0.28(5.83%)d3.50(73.24%) 0.000052850 - 2.556257451
104 RY*(12)C3 s(3.84%)p7.52(28.83%)d17.56(67.34%) 0.000035376 - 2.687054908
105 RY*(13)C3 s(19.94%)p2.97(59.16%)d1.05(20.91%) 0.000024082 - 3.272429065
106 RY*(14)C3 s(4.03%)p7.27(29.28%)d16.56(66.69%) 0.000006497 - 2.816186292
107 RY*(15)C3 s(16.93%)p2.67(45.23%)d2.24(37.84%) 0.000010133 - 2.846349924
108 RY*(16)C3 s(88.12%)p0.10(8.51%)d0.04(3.37%) 0.000002082 - 18.760074801
109 RY*(17)C3 s(0.00%)p1.00(18.21%)d4.49(81.79%) 0.000004298 - 1.677047390
110 RY*(18)C3 s(0.00%)p1.00(7.39%)d12.53(92.61%) 0.000000338 - 2.324277308
111 RY*(19)C3 s(0.00%)p1.00(93.99%)d0.06(6.01%) 0.000000004 - 2.885838151
112 RY*(20)C3 s(0.00%)p1.00(69.40%)d0.44(30.60%) 0.000000001 - 1.099957944
113 RY*(21)C3 s(0.77%)p96.31(74.26%)d32.38(24.97%) 0.000006524 - 1.616215350
114 RY*(22)C3 s(0.61%)p19.87(12.09%)d99.99(87.31%) 0.000001086 - 3.380324015
115 RY*(1)C4 s(0.61%)p99.99(88.07%)d18.48(11.31%) 0.005990868 - 1.304742142
116 RY*(2)C4 s(0.46%)p99.99(97.16%)d5.24(2.39%) 0.002796548 - 1.151596677
117 RY*(3)C4 s(57.32%)p0.13(7.72%)d0.61(34.95%) 0.000866964 - 1.753682164
118 RY*(4)C4 s(0.00%)p1.00(88.15%)d0.13(11.85%) 0.000855633 - 0.451802871
119 RY*(5)C4 s(17.39%)p2.30(40.04%)d2.45(42.57%) 0.000420214 - 1.361637025
120 RY*(6)C4 s(0.00%)p1.00(4.90%)d19.41(95.10%) 0.000413608 - 2.439163841
121 RY*(7)C4 s(4.03%)p13.05(52.59%)d10.76(43.38%) 0.000217949 - 2.805131759
122 RY*(8)C4 s(0.00%)p1.00(14.12%)d6.08(85.88%) 0.000199385 - 1.231718982
123 RY*(9)C4 s(33.00%)p0.49(16.22%)d1.54(50.78%) 0.000105760 - 1.673218302
124 RY*(10)C4 s(44.69%)p0.47(20.98%)d0.77(34.32%) 0.000104330 - 2.420913223
125 RY*(11)C4 s(10.26%)p1.03(10.59%)d7.71(79.14%) 0.000051525 - 2.270868093
126 RY*(12)C4 s(3.24%)p19.41(62.82%)d10.49(33.95%) 0.000033982 - 2.170209955
127 RY*(13)C4 s(3.67%)p10.29(37.75%)d15.97(58.58%) 0.000006621 - 1.583616946
128 RY*(14)C4 s(10.75%)p6.68(71.86%)d1.62(17.39%) 0.000010633 - 2.812293142
129 RY*(15)C4 s(6.26%)p2.42(15.15%)d12.55(78.59%) 0.000011810 - 3.251772435
130 RY*(16)C4 s(0.00%)p1.00(0.43%)d99.99(99.57%) 0.000003276 - 1.786394958
131 RY*(17)C4 s(99.06%)p0.00(0.23%)d0.01(0.72%) 0.000004289 - 21.107462574
132 RY*(18)C4 s(7.83%)p9.74(76.27%)d2.03(15.90%) 0.000011136 - 1.175805392
133 RY*(19)C4 s(0.00%)p1.00(97.96%)d0.02(2.04%) 0.000000648 - 2.801815450
134 RY*(20)C4 s(0.00%)p1.00(91.57%)d0.09(8.43%) 0.000000487 - 0.430807289
135 RY*(21)C4 s(0.00%)p1.00(2.90%)d33.50(97.10%) 0.000000020 - 3.292799561
136 RY*(22)C4 s(1.56%)p1.74(2.70%)d61.52(95.74%) 0.000000862 - 3.448409813
137 RY*(1)C5 s(1.81%)p53.48(96.62%)d0.87(1.57%) 0.006935406 - 1.198000629
138 RY*(2)C5 s(2.23%)p35.61(79.55%)d8.15(18.21%) 0.003073555 - 1.477505522
139 RY*(3)C5 s(21.86%)p1.38(30.07%)d2.20(48.07%) 0.001748245 - 1.648141984
140 RY*(4)C5 s(0.00%)p1.00(13.99%)d6.15(86.01%) 0.001378340 - 1.900456538
141 RY*(5)C5 s(1.70%)p26.63(45.24%)d31.23(53.06%) 0.001149528 - 2.738301561
142 RY*(6)C5 s(39.21%)p0.09(3.65%)d1.46(57.14%) 0.000675700 - 2.006574948
143 RY*(7)C5 s(0.00%)p1.00(0.16%)d99.99(99.84%) 0.000474096 - 2.824548231
144 RY*(8)C5 s(0.00%)p1.00(82.83%)d0.21(17.17%) 0.000305904 - 0.919737023
145 RY*(9)C5 s(10.55%)p0.58(6.10%)d7.90(83.35%) 0.000298893 - 1.894397502
146 RY*(10)C5 s(32.41%)p0.33(10.78%)d1.75(56.81%) 0.000191006 - 1.683957542
147 RY*(11)C5 s(33.50%)p0.62(20.72%)d1.37(45.78%) 0.000101925 - 6.210806945
148 RY*(12)C5 s(21.83%)p2.96(64.56%)d0.62(13.61%) 0.000053843 - 2.694448459
149 RY*(13)C5 s(19.21%)p1.54(29.66%)d2.66(51.13%) 0.000030679 - 3.352373854
150 RY*(14)C5 s(9.60%)p7.59(72.83%)d1.83(17.58%) 0.000006886 - 1.675997500
151 RY*(15)C5 s(7.97%)p10.59(84.43%)d0.95(7.60%) 0.000016286 - 2.500382275
152 RY*(16)C5 s(0.00%)p1.00(10.19%)d8.81(89.81%) 0.000000431 - 2.145969721
153 RY*(17)C5 s(0.00%)p1.00(87.23%)d0.15(12.77%) 0.000000947 - 0.612686423
154 RY*(18)C5 s(0.00%)p1.00(5.99%)d15.70(94.01%) 0.000000041 - 1.561098567
155 RY*(19)C5 s(0.00%)p1.00(99.66%)d0.00(0.34%) 0.000000002 - 2.755673468
156 RY*(20)C5 s(91.23%)p0.06(5.27%)d0.04(3.50%) 0.000000920 - 14.774991613
157 RY*(21)C5 s(0.04%)p99.99(48.74%)d99.99(51.22%) 0.000008214 - 2.354475911
158 RY*(22)C5 s(7.13%)p0.24(1.73%)d12.79(91.14%) 0.000001737 - 3.585921190
159 RY*(1)C6 s(0.73%)p99.99(83.87%)d20.97(15.39%) 0.005787555 - 1.298579925
160 RY*(2)C6 s(0.26%)p99.99(98.19%)d5.94(1.55%) 0.002817875 - 1.081393194
161 RY*(3)C6 s(67.88%)p0.11(7.35%)d0.36(24.77%) 0.001039775 - 1.615584901
162 RY*(4)C6 s(0.00%)p1.00(73.52%)d0.36(26.48%) 0.000908376 - 0.475691921
163 RY*(5)C6 s(0.00%)p1.00(12.73%)d6.85(87.27%) 0.000490921 - 2.267684948
164 RY*(6)C6 s(22.80%)p1.43(32.53%)d1.96(44.67%) 0.000265998 - 1.624312436
165 RY*(7)C6 s(7.76%)p8.47(65.77%)d3.41(26.47%) 0.000239833 - 2.390404865
166 RY*(8)C6 s(0.00%)p1.00(46.11%)d1.17(53.89%) 0.000188589 - 1.063283407
167 RY*(9)C6 s(40.28%)p0.81(32.52%)d0.68(27.20%) 0.000140452 - 2.488666345
168 RY*(10)C6 s(7.18%)p5.84(41.94%)d7.09(50.88%) 0.000093995 - 2.979998363
169 RY*(11)C6 s(5.37%)p3.31(17.76%)d14.31(76.86%) 0.000059456 - 1.895787940
170 RY*(12)C6 s(8.07%)p5.70(45.95%)d5.70(45.98%) 0.000036996 - 2.644833935
171 RY*(13)C6 s(5.00%)p3.56(17.80%)d15.44(77.20%) 0.000016163 - 3.330910662
172 RY*(14)C6 s(33.34%)p1.60(53.37%)d0.40(13.29%) 0.000005619 - 1.571734423
173 RY*(15)C6 s(0.00%)p1.00(59.32%)d0.69(40.68%) 0.000000000 - 0.693968222
174 RY*(16)C6 s(0.00%)p1.00(7.97%)d11.54(92.03%) 0.000000025 - 2.745882192
175 RY*(17)C6 s(0.00%)p1.00(98.41%)d0.02(1.59%) 0.000000143 - 2.732380118
176 RY*(18)C6 s(0.00%)p1.00(1.97%)d49.67(98.03%) 0.000000064 - 2.425744117
177 RY*(19)C6 s(0.66%)p44.48(29.54%)d99.99(69.79%) 0.000007739 - 2.113637600
178 RY*(20)C6 s(10.11%)p6.36(64.32%)d2.53(25.57%) 0.000007574 - 2.037809291
179 RY*(21)C6 s(90.17%)p0.07(6.54%)d0.04(3.29%) 0.000003430 - 19.626320207
180 RY*(22)C6 s(0.50%)p5.41(2.72%)d99.99(96.78%) 0.000000956 - 3.511219603
181 RY*(1)C7 s(0.46%)p99.99(90.42%)d19.91(9.12%) 0.005947559 - 1.317866869
182 RY*(2)C7 s(0.62%)p99.99(98.47%)d1.47(0.91%) 0.002247710 - 1.089687322
183 RY*(3)C7 s(34.97%)p0.19(6.58%)d1.67(58.45%) 0.000803292 - 2.046316465
184 RY*(4)C7 s(0.00%)p1.00(76.30%)d0.31(23.70%) 0.000752658 - 0.597398880
185 RY*(5)C7 s(0.00%)p1.00(6.61%)d14.12(93.39%) 0.000477380 - 2.530564379
186 RY*(6)C7 s(36.35%)p0.57(20.55%)d1.19(43.10%) 0.000445087 - 1.524917942
187 RY*(7)C7 s(8.82%)p2.81(24.78%)d7.53(66.39%) 0.000300718 - 2.234791668
188 RY*(8)C7 s(32.27%)p1.06(34.08%)d1.04(33.65%) 0.000170799 - 2.454006535
189 RY*(9)C7 s(0.00%)p1.00(20.05%)d3.99(79.95%) 0.000151120 - 1.099113521
190 RY*(10)C7 s(37.76%)p0.26(9.65%)d1.39(52.59%) 0.000126295 - 1.547679762
191 RY*(11)C7 s(24.06%)p2.43(58.51%)d0.72(17.43%) 0.000088269 - 1.435763034
192 RY*(12)C7 s(3.64%)p6.34(23.07%)d20.15(73.29%) 0.000032477 - 2.666994443
193 RY*(13)C7 s(18.32%)p3.43(62.81%)d1.03(18.87%) 0.000033619 - 5.644767744
194 RY*(14)C7 s(2.75%)p28.56(78.44%)d6.85(18.81%) 0.000009298 - 2.348687010
195 RY*(15)C7 s(12.14%)p3.65(44.31%)d3.59(43.55%) 0.000015927 - 2.352129499
196 RY*(16)C7 s(0.00%)p1.00(3.70%)d26.04(96.30%) 0.000005150 - 1.621947649
197 RY*(17)C7 s(0.00%)p1.00(97.41%)d0.03(2.59%) 0.000000242 - 0.436324737
198 RY*(18)C7 s(0.00%)p1.00(0.34%)d99.99(99.66%) 0.000000880 - 3.321838723
199 RY*(19)C7 s(0.00%)p1.00(95.62%)d0.05(4.38%) 0.000000184 - 2.855908429
200 RY*(20)C7 s(10.08%)p3.30(33.28%)d5.62(56.64%) 0.000002091 - 3.389086697
201 RY*(21)C7 s(76.51%)p0.16(12.24%)d0.15(11.25%) 0.000001819 - 16.675123404
202 RY*(22)C7 s(1.39%)p2.10(2.93%)d68.73(95.68%) 0.000001487 - 3.506780793
203 RY*(1)H8 s(99.98%)p0.00(0.02%) 0.000750465 - 1.256219410
204 RY*(2)H8 s(0.00%)p1.00(100.00%) 0.000196664 - 1.940018754
205 RY*(3)H8 s(87.16%)p0.15(12.84%) 0.000161854 - 2.119942828
206 RY*(4)H8 s(12.88%)p6.76(87.12%) 0.000039351 - 2.621195504
207 RY*(5)H8 s(0.02%)p99.99(99.98%) 0.000044492 - 2.601453026
208 RY*(1)H9 s(99.98%)p0.00(0.02%) 0.001093333 - 1.104189990
209 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000244556 - 1.941519095
210 RY*(3)H9 s(87.68%)p0.14(12.32%) 0.000162095 - 2.112906545
211 RY*(4)H9 s(3.10%)p31.23(96.90%) 0.000043967 - 2.600027567
212 RY*(5)H9 s(9.29%)p9.77(90.71%) 0.000038510 - 2.615603999
213 RY*(1)O10 s(1.27%)p76.22(96.48%)d1.78(2.26%) 0.002319170 - 0.820766776
214 RY*(2)O10 s(0.00%)p1.00(92.42%)d0.08(7.58%) 0.001760147 - 0.690261422
215 RY*(3)O10 s(0.68%)p81.73(55.64%)d64.17(43.68%) 0.000335157 - 1.324333652
216 RY*(4)O10 s(5.36%)p3.85(20.60%)d13.82(74.04%) 0.000233282 - 1.762797495
217 RY*(5)O10 s(63.14%)p0.12(7.89%)d0.46(28.97%) 0.000172709 - 2.166745083
218 RY*(6)O10 s(0.00%)p1.00(1.14%)d87.06(98.86%) 0.000081342 - 1.620205486
219 RY*(7)O10 s(11.46%)p6.89(78.95%)d0.84(9.59%) 0.000035604 - 3.548547880
220 RY*(8)O10 s(17.33%)p3.78(65.54%)d0.99(17.13%) 0.000021036 - 1.626072103
221 RY*(9)O10 s(4.67%)p18.77(87.58%)d1.66(7.75%) 0.000005315 - 4.230474939
222 RY*(10)O10 s(0.00%)p1.00(99.41%)d0.01(0.59%) 0.000010530 - 0.987785055
223 RY*(11)O10 s(99.86%)p0.00(0.14%)d0.00(0.00%) 0.000000011 - 49.607772358
224 RY*(12)O10 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000710 - 4.809181283
225 RY*(13)O10 s(5.62%)p7.46(41.93%)d9.34(52.46%) 0.000002578 - 2.229702874
226 RY*(14)O10 s(0.12%)p5.88(0.70%)d99.99(99.18%) 0.000001208 - 7.043078895
227 RY*(15)O10 s(0.00%)p1.00(5.77%)d16.34(94.23%) 0.000003328 - 1.723527554
228 RY*(16)O10 s(0.00%)p1.00(1.18%)d83.86(98.82%) 0.000000002 - 6.681424553
229 RY*(17)O10 s(25.16%)p1.73(43.45%)d1.25(31.39%) 0.000002941 - 2.940752794
230 RY*(18)O10 s(0.00%)p1.00(0.29%)d99.99(99.71%) 0.000000002 - 6.705138639
231 RY*(19)O10 s(57.66%)p0.23(13.43%)d0.50(28.90%) 0.000005831 - 1.355705811
232 RY*(20)O10 s(0.00%)p1.00(3.66%)d26.30(96.34%) 0.000000684 - 6.653166248
233 RY*(21)O10 s(7.64%)p10.94(83.64%)d1.14(8.71%) 0.000008231 - 1.788227237
234 RY*(22)O10 s(0.12%)p9.00(1.05%)d99.99(98.84%) 0.000000180 - 6.819841839
235 RY*(1)H11 s(0.00%)p1.00(100.00%) 0.000770793 - 1.914618092
236 RY*(2)H11 s(78.13%)p0.28(21.87%) 0.000739626 - 1.543941346
237 RY*(3)H11 s(88.91%)p0.12(11.09%) 0.000480994 - 1.607265749
238 RY*(4)H11 s(24.56%)p3.07(75.44%) 0.000245607 - 2.125795896
239 RY*(5)H11 s(8.44%)p10.84(91.56%) 0.000006117 - 2.610128735
240 RY*(1)H12 s(99.98%)p0.00(0.02%) 0.000858252 - 1.162208653
241 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000215373 - 1.957538782
242 RY*(3)H12 s(86.67%)p0.15(13.33%) 0.000167449 - 2.105901834
243 RY*(4)H12 s(13.33%)p6.50(86.67%) 0.000041807 - 2.628355854
244 RY*(5)H12 s(0.06%)p99.99(99.94%) 0.000039822 - 2.606392715
245 RY*(1)H13 s(99.97%)p0.00(0.03%) 0.000668590 - 1.249823959
246 RY*(2)H13 s(0.00%)p1.00(100.00%) 0.000193399 - 1.939327345
247 RY*(3)H13 s(86.47%)p0.16(13.53%) 0.000157170 - 2.128500379
248 RY*(4)H13 s(1.51%)p65.28(98.49%) 0.000053337 - 2.599352896
249 RY*(5)H13 s(12.10%)p7.26(87.90%) 0.000039044 - 2.621881623
250 RY*(1)H14 s(95.47%)p0.05(4.53%) 0.000771088 - 0.852592998
251 RY*(2)H14 s(55.47%)p0.80(44.53%) 0.000108733 - 2.128254744
252 RY*(3)H14 s(0.00%)p1.00(100.00%) 0.000098729 - 1.934408580
253 RY*(4)H14 s(37.50%)p1.67(62.50%) 0.000070881 - 2.292935197
254 RY*(5)H14 s(11.59%)p7.63(88.41%) 0.000024811 - 2.494969414
255 RY*(1)H15 s(96.87%)p0.03(3.13%) 0.000811475 - 0.718361326
256 RY*(2)H15 s(44.79%)p1.23(55.21%) 0.000135955 - 2.027761720
257 RY*(3)H15 s(2.32%)p42.14(97.68%) 0.000097766 - 1.990331841
258 RY*(4)H15 s(54.65%)p0.83(45.35%) 0.000060207 - 2.207165736
259 RY*(5)H15 s(1.40%)p70.51(98.60%) 0.000042263 - 2.770901167
260 RY*(1)H16 s(96.87%)p0.03(3.13%) 0.000811475 - 0.718361326
261 RY*(2)H16 s(44.79%)p1.23(55.21%) 0.000135955 - 2.027761720
262 RY*(3)H16 s(2.32%)p42.14(97.68%) 0.000097766 - 1.990331841
263 RY*(4)H16 s(54.65%)p0.83(45.35%) 0.000060207 - 2.207165737
264 RY*(5)H16 s(1.40%)p70.51(98.60%) 0.000042263 - 2.770901167

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 2266, 2267 1.982502332 - -0.623004664
2 BD(1)C1-H14 2268, 2269 1.989486272 - -0.499449647
3 BD(1)C1-H15 2270, 2271 1.980919306 - -0.496880152
4 BD(1)C1-H16 2272, 2273 1.980919306 - -0.496880152
5 BD(1)C2-C3 2274, 2275 1.973292314 - -0.685920195
6 BD(1)C2-C7 2276, 2277 1.973507631 - -0.691266751
7 BD(2)C2-C7 2278, 2279 1.670389910 - -0.245015197
8 BD(1)C3-C4 2280, 2281 1.974502603 - -0.696637946
9 BD(2)C3-C4 2282, 2283 1.706519861 - -0.250355103
10 BD(1)C3-H13 2284, 2285 1.978631346 - -0.510323133
11 BD(1)C4-C5 2286, 2287 1.972763695 - -0.699343361
12 BD(1)C4-H12 2288, 2289 1.977666076 - -0.513143530
13 BD(1)C5-C6 2290, 2291 1.977809222 - -0.710051421
14 BD(2)C5-C6 2292, 2293 1.667971838 - -0.259964295
15 BD(1)C5-O10 2294, 2295 1.994261960 - -0.909462527
16 BD(1)C6-C7 2296, 2297 1.973542853 - -0.695639676
17 BD(1)C6-H9 2298, 2299 1.978232849 - -0.524385009
18 BD(1)C7-H8 2300, 2301 1.978764955 - -0.512392167
19 BD(1)O10-H11 2302, 2303 1.987513059 - -0.742023476
20 CR(1)C1 2304 1.999301279 - -10.022759645
21 CR(1)C2 2305 1.999028374 - -10.030957826
22 CR(1)C3 2306 1.999056950 - -10.023983921
23 CR(1)C4 2307 1.999036811 - -10.022728597
24 CR(1)C5 2308 1.998756582 - -10.101222045
25 CR(1)C6 2309 1.999031913 - -10.028293668
26 CR(1)C7 2310 1.999057949 - -10.025115450
27 CR(1)O10 2311 1.999751663 - -18.942856045
28 LP(1)O10 2312 1.980941183 - -0.611008892
29 LP(2)O10 2313 1.886288402 - -0.326741039
30 RY*(1)C1 2314 0.003324062 - 0.707652718
31 RY*(2)C1 2315 0.000879122 - 1.032580696
32 RY*(3)C1 2316 0.000413243 - 1.543357106
33 RY*(4)C1 2317 0.000297207 - 1.102375435
34 RY*(5)C1 2318 0.000251406 - 0.953545743
35 RY*(6)C1 2319 0.000108517 - 2.311352121
36 RY*(7)C1 2320 0.000071004 - 1.214755401
37 RY*(8)C1 2321 0.000042138 - 0.907243863
38 RY*(9)C1 2322 0.000002477 - 2.932599639
39 RY*(10)C1 2323 0.000006039 - 1.096402710
40 RY*(11)C1 2324 0.000000632 - 0.428107543
41 RY*(12)C1 2325 0.000000002 - 3.222786802
42 RY*(13)C1 2326 0.000006059 - 1.600810745
43 RY*(14)C1 2327 0.000009240 - 3.225329294
44 RY*(15)C1 2328 0.000001070 - 22.859545408
45 RY*(16)C1 2329 0.000000001 - 2.874133699
46 RY*(17)C1 2330 0.000007392 - 0.949601300
47 RY*(18)C1 2331 0.000000027 - 3.276614947
48 RY*(19)C1 2332 0.000006360 - 0.751921397
49 RY*(20)C1 2333 0.000007587 - 3.174632542
50 RY*(21)C1 2334 0.000004994 - 1.392156292
51 RY*(22)C1 2335 0.000002891 - 3.211125934
52 RY*(1)C2 2336 0.006577110 - 1.348049294
53 RY*(2)C2 2337 0.002956901 - 1.183886175
54 RY*(3)C2 2338 0.001581395 - 0.857908547
55 RY*(4)C2 2339 0.001193987 - 2.403078122
56 RY*(5)C2 2340 0.000826185 - 1.968769313
57 RY*(6)C2 2341 0.000430068 - 1.109957484
58 RY*(7)C2 2342 0.000400954 - 3.176835188
59 RY*(8)C2 2343 0.000160914 - 1.643126680
60 RY*(9)C2 2344 0.000167758 - 2.149499911
61 RY*(10)C2 2345 0.000113197 - 3.590889687
62 RY*(11)C2 2346 0.000070294 - 2.902958058
63 RY*(12)C2 2347 0.000069130 - 2.578105540
64 RY*(13)C2 2348 0.000032028 - 3.259007848
65 RY*(14)C2 2349 0.000040852 - 3.218225791
66 RY*(15)C2 2350 0.000005970 - 1.893194546
67 RY*(16)C2 2351 0.000002094 - 2.127940446
68 RY*(17)C2 2352 0.000000076 - 1.352589882
69 RY*(18)C2 2353 0.000003590 - 0.647249629
70 RY*(19)C2 2354 0.000000023 - 2.661111614
71 RY*(20)C2 2355 0.000002641 - 1.677821052
72 RY*(21)C2 2356 0.000003196 - 18.916792812
73 RY*(22)C2 2357 0.000001121 - 3.422444369
74 RY*(1)C3 2358 0.006088631 - 1.295867951
75 RY*(2)C3 2359 0.002169265 - 1.167838919
76 RY*(3)C3 2360 0.000803952 - 0.896788217
77 RY*(4)C3 2361 0.000688295 - 1.881708404
78 RY*(5)C3 2362 0.000476165 - 2.025161991
79 RY*(6)C3 2363 0.000426919 - 2.233940823
80 RY*(7)C3 2364 0.000218667 - 1.592328839
81 RY*(8)C3 2365 0.000169187 - 2.681456115
82 RY*(9)C3 2366 0.000090544 - 1.758210565
83 RY*(10)C3 2367 0.000080206 - 1.383061138
84 RY*(11)C3 2368 0.000052850 - 2.556257451
85 RY*(12)C3 2369 0.000035376 - 2.687054908
86 RY*(13)C3 2370 0.000024082 - 3.272429065
87 RY*(14)C3 2371 0.000006497 - 2.816186292
88 RY*(15)C3 2372 0.000010133 - 2.846349924
89 RY*(16)C3 2373 0.000002082 - 18.760074801
90 RY*(17)C3 2374 0.000004298 - 1.677047390
91 RY*(18)C3 2375 0.000000338 - 2.324277308
92 RY*(19)C3 2376 0.000000004 - 2.885838151
93 RY*(20)C3 2377 0.000000001 - 1.099957944
94 RY*(21)C3 2378 0.000006524 - 1.616215350
95 RY*(22)C3 2379 0.000001086 - 3.380324015
96 RY*(1)C4 2380 0.005990868 - 1.304742142
97 RY*(2)C4 2381 0.002796548 - 1.151596677
98 RY*(3)C4 2382 0.000866964 - 1.753682164
99 RY*(4)C4 2383 0.000855633 - 0.451802871
100 RY*(5)C4 2384 0.000420214 - 1.361637025
101 RY*(6)C4 2385 0.000413608 - 2.439163841
102 RY*(7)C4 2386 0.000217949 - 2.805131759
103 RY*(8)C4 2387 0.000199385 - 1.231718982
104 RY*(9)C4 2388 0.000105760 - 1.673218302
105 RY*(10)C4 2389 0.000104330 - 2.420913223
106 RY*(11)C4 2390 0.000051525 - 2.270868093
107 RY*(12)C4 2391 0.000033982 - 2.170209955
108 RY*(13)C4 2392 0.000006621 - 1.583616946
109 RY*(14)C4 2393 0.000010633 - 2.812293142
110 RY*(15)C4 2394 0.000011810 - 3.251772435
111 RY*(16)C4 2395 0.000003276 - 1.786394958
112 RY*(17)C4 2396 0.000004289 - 21.107462574
113 RY*(18)C4 2397 0.000011136 - 1.175805392
114 RY*(19)C4 2398 0.000000648 - 2.801815450
115 RY*(20)C4 2399 0.000000487 - 0.430807289
116 RY*(21)C4 2400 0.000000020 - 3.292799561
117 RY*(22)C4 2401 0.000000862 - 3.448409813
118 RY*(1)C5 2402 0.006935406 - 1.198000629
119 RY*(2)C5 2403 0.003073555 - 1.477505522
120 RY*(3)C5 2404 0.001748245 - 1.648141984
121 RY*(4)C5 2405 0.001378340 - 1.900456538
122 RY*(5)C5 2406 0.001149528 - 2.738301561
123 RY*(6)C5 2407 0.000675700 - 2.006574948
124 RY*(7)C5 2408 0.000474096 - 2.824548231
125 RY*(8)C5 2409 0.000305904 - 0.919737023
126 RY*(9)C5 2410 0.000298893 - 1.894397502
127 RY*(10)C5 2411 0.000191006 - 1.683957542
128 RY*(11)C5 2412 0.000101925 - 6.210806945
129 RY*(12)C5 2413 0.000053843 - 2.694448459
130 RY*(13)C5 2414 0.000030679 - 3.352373854
131 RY*(14)C5 2415 0.000006886 - 1.675997500
132 RY*(15)C5 2416 0.000016286 - 2.500382275
133 RY*(16)C5 2417 0.000000431 - 2.145969721
134 RY*(17)C5 2418 0.000000947 - 0.612686423
135 RY*(18)C5 2419 0.000000041 - 1.561098567
136 RY*(19)C5 2420 0.000000002 - 2.755673468
137 RY*(20)C5 2421 0.000000920 - 14.774991613
138 RY*(21)C5 2422 0.000008214 - 2.354475911
139 RY*(22)C5 2423 0.000001737 - 3.585921190
140 RY*(1)C6 2424 0.005787555 - 1.298579925
141 RY*(2)C6 2425 0.002817875 - 1.081393194
142 RY*(3)C6 2426 0.001039775 - 1.615584901
143 RY*(4)C6 2427 0.000908376 - 0.475691921
144 RY*(5)C6 2428 0.000490921 - 2.267684948
145 RY*(6)C6 2429 0.000265998 - 1.624312436
146 RY*(7)C6 2430 0.000239833 - 2.390404865
147 RY*(8)C6 2431 0.000188589 - 1.063283407
148 RY*(9)C6 2432 0.000140452 - 2.488666345
149 RY*(10)C6 2433 0.000093995 - 2.979998363
150 RY*(11)C6 2434 0.000059456 - 1.895787940
151 RY*(12)C6 2435 0.000036996 - 2.644833935
152 RY*(13)C6 2436 0.000016163 - 3.330910662
153 RY*(14)C6 2437 0.000005619 - 1.571734423
154 RY*(15)C6 2438 0.000000000 - 0.693968222
155 RY*(16)C6 2439 0.000000025 - 2.745882192
156 RY*(17)C6 2440 0.000000143 - 2.732380118
157 RY*(18)C6 2441 0.000000064 - 2.425744117
158 RY*(19)C6 2442 0.000007739 - 2.113637600
159 RY*(20)C6 2443 0.000007574 - 2.037809291
160 RY*(21)C6 2444 0.000003430 - 19.626320207
161 RY*(22)C6 2445 0.000000956 - 3.511219603
162 RY*(1)C7 2446 0.005947559 - 1.317866869
163 RY*(2)C7 2447 0.002247710 - 1.089687322
164 RY*(3)C7 2448 0.000803292 - 2.046316465
165 RY*(4)C7 2449 0.000752658 - 0.597398880
166 RY*(5)C7 2450 0.000477380 - 2.530564379
167 RY*(6)C7 2451 0.000445087 - 1.524917942
168 RY*(7)C7 2452 0.000300718 - 2.234791668
169 RY*(8)C7 2453 0.000170799 - 2.454006535
170 RY*(9)C7 2454 0.000151120 - 1.099113521
171 RY*(10)C7 2455 0.000126295 - 1.547679762
172 RY*(11)C7 2456 0.000088269 - 1.435763034
173 RY*(12)C7 2457 0.000032477 - 2.666994443
174 RY*(13)C7 2458 0.000033619 - 5.644767744
175 RY*(14)C7 2459 0.000009298 - 2.348687010
176 RY*(15)C7 2460 0.000015927 - 2.352129499
177 RY*(16)C7 2461 0.000005150 - 1.621947649
178 RY*(17)C7 2462 0.000000242 - 0.436324737
179 RY*(18)C7 2463 0.000000880 - 3.321838723
180 RY*(19)C7 2464 0.000000184 - 2.855908429
181 RY*(20)C7 2465 0.000002091 - 3.389086697
182 RY*(21)C7 2466 0.000001819 - 16.675123404
183 RY*(22)C7 2467 0.000001487 - 3.506780793
184 RY*(1)H8 2468 0.000750465 - 1.256219410
185 RY*(2)H8 2469 0.000196664 - 1.940018754
186 RY*(3)H8 2470 0.000161854 - 2.119942828
187 RY*(4)H8 2471 0.000039351 - 2.621195504
188 RY*(5)H8 2472 0.000044492 - 2.601453026
189 RY*(1)H9 2473 0.001093333 - 1.104189990
190 RY*(2)H9 2474 0.000244556 - 1.941519095
191 RY*(3)H9 2475 0.000162095 - 2.112906545
192 RY*(4)H9 2476 0.000043967 - 2.600027567
193 RY*(5)H9 2477 0.000038510 - 2.615603999
194 RY*(1)O10 2478 0.002319170 - 0.820766776
195 RY*(2)O10 2479 0.001760147 - 0.690261422
196 RY*(3)O10 2480 0.000335157 - 1.324333652
197 RY*(4)O10 2481 0.000233282 - 1.762797495
198 RY*(5)O10 2482 0.000172709 - 2.166745083
199 RY*(6)O10 2483 0.000081342 - 1.620205486
200 RY*(7)O10 2484 0.000035604 - 3.548547880
201 RY*(8)O10 2485 0.000021036 - 1.626072103
202 RY*(9)O10 2486 0.000005315 - 4.230474939
203 RY*(10)O10 2487 0.000010530 - 0.987785055
204 RY*(11)O10 2488 0.000000011 - 49.607772358
205 RY*(12)O10 2489 0.000000710 - 4.809181283
206 RY*(13)O10 2490 0.000002578 - 2.229702874
207 RY*(14)O10 2491 0.000001208 - 7.043078895
208 RY*(15)O10 2492 0.000003328 - 1.723527554
209 RY*(16)O10 2493 0.000000002 - 6.681424553
210 RY*(17)O10 2494 0.000002941 - 2.940752794
211 RY*(18)O10 2495 0.000000002 - 6.705138639
212 RY*(19)O10 2496 0.000005831 - 1.355705811
213 RY*(20)O10 2497 0.000000684 - 6.653166248
214 RY*(21)O10 2498 0.000008231 - 1.788227237
215 RY*(22)O10 2499 0.000000180 - 6.819841839
216 RY*(1)H11 2500 0.000770793 - 1.914618092
217 RY*(2)H11 2501 0.000739626 - 1.543941346
218 RY*(3)H11 2502 0.000480994 - 1.607265749
219 RY*(4)H11 2503 0.000245607 - 2.125795896
220 RY*(5)H11 2504 0.000006117 - 2.610128735
221 RY*(1)H12 2505 0.000858252 - 1.162208653
222 RY*(2)H12 2506 0.000215373 - 1.957538782
223 RY*(3)H12 2507 0.000167449 - 2.105901834
224 RY*(4)H12 2508 0.000041807 - 2.628355854
225 RY*(5)H12 2509 0.000039822 - 2.606392715
226 RY*(1)H13 2510 0.000668590 - 1.249823959
227 RY*(2)H13 2511 0.000193399 - 1.939327345
228 RY*(3)H13 2512 0.000157170 - 2.128500379
229 RY*(4)H13 2513 0.000053337 - 2.599352896
230 RY*(5)H13 2514 0.000039044 - 2.621881623
231 RY*(1)H14 2515 0.000771088 - 0.852592998
232 RY*(2)H14 2516 0.000108733 - 2.128254744
233 RY*(3)H14 2517 0.000098729 - 1.934408580
234 RY*(4)H14 2518 0.000070881 - 2.292935197
235 RY*(5)H14 2519 0.000024811 - 2.494969414
236 RY*(1)H15 2520 0.000811475 - 0.718361326
237 RY*(2)H15 2521 0.000135955 - 2.027761720
238 RY*(3)H15 2522 0.000097766 - 1.990331841
239 RY*(4)H15 2523 0.000060207 - 2.207165736
240 RY*(5)H15 2524 0.000042263 - 2.770901167
241 RY*(1)H16 2525 0.000811475 - 0.718361326
242 RY*(2)H16 2526 0.000135955 - 2.027761720
243 RY*(3)H16 2527 0.000097766 - 1.990331841
244 RY*(4)H16 2528 0.000060207 - 2.207165737
245 RY*(5)H16 2529 0.000042263 - 2.770901167
246 BD*(1)C1-C2 0.016283076 - 0.418925528
247 BD*(1)C1-H14 0.004010674 - 0.399665859
248 BD*(1)C1-H15 0.009658502 - 0.395240191
249 BD*(1)C1-H16 0.009658502 - 0.395240191
250 BD*(1)C2-C3 0.024336456 - 0.575930836
251 BD*(1)C2-C7 0.023179545 - 0.585679048
252 BD*(2)C2-C7 0.351617283 - 0.040671225
253 BD*(1)C3-C4 0.012820312 - 0.584317698
254 BD*(2)C3-C4 0.327957510 - 0.034338527
255 BD*(1)C3-H13 0.014226340 - 0.434629741
256 BD*(1)C4-C5 0.025129345 - 0.562198205
257 BD*(1)C4-H12 0.012699912 - 0.433593761
258 BD*(1)C5-C6 0.027169560 - 0.564773145
259 BD*(2)C5-C6 0.387271503 - 0.025700915
260 BD*(1)C5-O10 0.025163787 - 0.340395183
261 BD*(1)C6-C7 0.014627507 - 0.571111524
262 BD*(1)C6-H9 0.013776724 - 0.415608594
263 BD*(1)C7-H8 0.014376376 - 0.434124695
264 BD*(1)O10-H11 0.007045551 - 0.396285507

Quote

ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS