WebMO Job Summary

273850: C6H14O 3-methyl-3-pentanol conformer 2, 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 C6H14O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -312.403089783 Hartree
Dipole Moment 1.6078 Debye
Server class (274794)
CPU time 369 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.3481135 0.14503745454
b 1.5999438 0.05336838060
c 1.5707703 0.05239525739

Partial Charges

Atom Symbol Charge
1 C -0.558891  
2 C -0.031671  
3 C 0.504772  
4 C -0.118538  
5 C -0.511930  
6 H 0.123554  
7 H 0.109745  
8 H 0.117420  
9 H 0.104265  
10 H 0.109778  
11 C -0.564567  
12 H 0.109205  
13 H 0.131057  
14 H 0.123200  
15 O -0.469142  
16 H 0.244185  
17 H 0.101404  
18 H 0.109907  
19 H 0.114134  
20 H 0.108704  
21 H 0.143408  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.11801
2 - 2 - -10.22646
3 - 2 - -10.1658
4 - 2 - -10.16378
5 - 2 - -10.16204
6 - 2 - -10.16032
7 - 2 - -10.15053
8 - 2 - -1.02042
9 - 2 - -0.80503
10 - 2 - -0.7569
11 - 2 - -0.71679
12 - 2 - -0.66539
13 - 2 - -0.60497
14 - 2 - -0.56465
15 - 2 - -0.49747
16 - 2 - -0.47163
17 - 2 - -0.44958
18 - 2 - -0.43636
19 - 2 - -0.42104
20 - 2 - -0.40457
21 - 2 - -0.39856
22 - 2 - -0.38185
23 - 2 - -0.36847
24 - 2 - -0.35376
25 - 2 - -0.34601
26 - 2 - -0.34073
27 - 2 - -0.33479
28 - 2 - -0.31285
29 - 2 - -0.27412
30 - 0 - -0.0045
31 - 0 - 0.01765
32 - 0 - 0.0216
33 - 0 - 0.02953
34 - 0 - 0.03822
35 - 0 - 0.04471
36 - 0 - 0.04609
37 - 0 - 0.05579
38 - 0 - 0.0613
39 - 0 - 0.07674
40 - 0 - 0.08236
41 - 0 - 0.08526
42 - 0 - 0.08787
43 - 0 - 0.09385
44 - 0 - 0.10105
45 - 0 - 0.10289
46 - 0 - 0.11237
47 - 0 - 0.12145
48 - 0 - 0.1341
49 - 0 - 0.15141
50 - 0 - 0.15816
51 - 0 - 0.16234
52 - 0 - 0.171
53 - 0 - 0.18145
54 - 0 - 0.18648
55 - 0 - 0.19268
56 - 0 - 0.19399
57 - 0 - 0.19561
58 - 0 - 0.21406
59 - 0 - 0.21776
60 - 0 - 0.21862
61 - 0 - 0.22503
62 - 0 - 0.23704
63 - 0 - 0.24138
64 - 0 - 0.24648
65 - 0 - 0.25126
66 - 0 - 0.25183
67 - 0 - 0.25991
68 - 0 - 0.26365
69 - 0 - 0.27494
70 - 0 - 0.28487
71 - 0 - 0.28952
72 - 0 - 0.29594
73 - 0 - 0.31978
74 - 0 - 0.33776
75 - 0 - 0.34179
76 - 0 - 0.34742
77 - 0 - 0.36861
78 - 0 - 0.40478
79 - 0 - 0.41101
80 - 0 - 0.4129
81 - 0 - 0.42803
82 - 0 - 0.44774
83 - 0 - 0.4617
84 - 0 - 0.47421
85 - 0 - 0.50412
86 - 0 - 0.51686
87 - 0 - 0.51993
88 - 0 - 0.5294
89 - 0 - 0.53113
90 - 0 - 0.5496
91 - 0 - 0.57403
92 - 0 - 0.58569
93 - 0 - 0.59008
94 - 0 - 0.59452
95 - 0 - 0.60708
96 - 0 - 0.6143
97 - 0 - 0.62209
98 - 0 - 0.62732
99 - 0 - 0.64205
100 - 0 - 0.65099
101 - 0 - 0.65289
102 - 0 - 0.66423
103 - 0 - 0.68793
104 - 0 - 0.70104
105 - 0 - 0.71481
106 - 0 - 0.72088
107 - 0 - 0.72889
108 - 0 - 0.73932
109 - 0 - 0.74112
110 - 0 - 0.75089
111 - 0 - 0.75671
112 - 0 - 0.81077
113 - 0 - 0.8429
114 - 0 - 0.8541
115 - 0 - 0.86291
116 - 0 - 0.89139
117 - 0 - 0.91463
118 - 0 - 0.92522
119 - 0 - 0.96854
120 - 0 - 0.98206
121 - 0 - 1.00686
122 - 0 - 1.02562
123 - 0 - 1.04174
124 - 0 - 1.05786
125 - 0 - 1.07371
126 - 0 - 1.09352
127 - 0 - 1.12029
128 - 0 - 1.12587
129 - 0 - 1.14112
130 - 0 - 1.16746
131 - 0 - 1.17226
132 - 0 - 1.19366
133 - 0 - 1.20797
134 - 0 - 1.22475
135 - 0 - 1.23766
136 - 0 - 1.24753
137 - 0 - 1.25933
138 - 0 - 1.28675
139 - 0 - 1.29539
140 - 0 - 1.2985
141 - 0 - 1.33853
142 - 0 - 1.36722
143 - 0 - 1.39765
144 - 0 - 1.40029
145 - 0 - 1.46676
146 - 0 - 1.47755
147 - 0 - 1.48393
148 - 0 - 1.48662
149 - 0 - 1.50583
150 - 0 - 1.5221
151 - 0 - 1.55076
152 - 0 - 1.56434
153 - 0 - 1.65355
154 - 0 - 1.67247
155 - 0 - 1.74067
156 - 0 - 1.74588
157 - 0 - 1.76102
158 - 0 - 1.79349
159 - 0 - 1.81162
160 - 0 - 1.84
161 - 0 - 1.8531
162 - 0 - 1.8815
163 - 0 - 1.88664
164 - 0 - 1.90546
165 - 0 - 1.92378
166 - 0 - 1.97454
167 - 0 - 2.03976
168 - 0 - 2.0475
169 - 0 - 2.07653
170 - 0 - 2.11324
171 - 0 - 2.14647
172 - 0 - 2.1759
173 - 0 - 2.19995
174 - 0 - 2.20461
175 - 0 - 2.21107
176 - 0 - 2.23126
177 - 0 - 2.26017
178 - 0 - 2.28067
179 - 0 - 2.29158
180 - 0 - 2.30077
181 - 0 - 2.31367
182 - 0 - 2.35352
183 - 0 - 2.35981
184 - 0 - 2.36595
185 - 0 - 2.37282
186 - 0 - 2.38373
187 - 0 - 2.41053
188 - 0 - 2.4381
189 - 0 - 2.45182
190 - 0 - 2.46064
191 - 0 - 2.48216
192 - 0 - 2.49452
193 - 0 - 2.50536
194 - 0 - 2.52693
195 - 0 - 2.55537
196 - 0 - 2.60639
197 - 0 - 2.65862
198 - 0 - 2.69486
199 - 0 - 2.70329
200 - 0 - 2.72408
201 - 0 - 2.7369
202 - 0 - 2.75901
203 - 0 - 2.77152
204 - 0 - 2.84089
205 - 0 - 2.853
206 - 0 - 2.87952
207 - 0 - 2.89328
208 - 0 - 2.90963
209 - 0 - 2.92082
210 - 0 - 2.98847
211 - 0 - 3.03137
212 - 0 - 3.04541
213 - 0 - 3.20536
214 - 0 - 3.21135
215 - 0 - 3.21694
216 - 0 - 3.24823
217 - 0 - 3.25884
218 - 0 - 3.2723
219 - 0 - 3.32247
220 - 0 - 3.3498
221 - 0 - 3.35497
222 - 0 - 3.37676
223 - 0 - 3.39694
224 - 0 - 3.42717
225 - 0 - 3.43807
226 - 0 - 3.46821
227 - 0 - 3.48979
228 - 0 - 3.50493
229 - 0 - 3.53539
230 - 0 - 3.58191
231 - 0 - 3.60372
232 - 0 - 3.61265
233 - 0 - 3.62665
234 - 0 - 3.63694
235 - 0 - 3.64798
236 - 0 - 3.66421
237 - 0 - 3.68664
238 - 0 - 3.70697
239 - 0 - 3.74415
240 - 0 - 3.80407
241 - 0 - 3.86173
242 - 0 - 3.90995
243 - 0 - 3.91629
244 - 0 - 4.00393
245 - 0 - 4.04548
246 - 0 - 4.13453
247 - 0 - 4.2091
248 - 0 - 4.22529
249 - 0 - 4.23931
250 - 0 - 4.25612
251 - 0 - 4.26155
252 - 0 - 4.26521
253 - 0 - 4.29621
254 - 0 - 4.36675
255 - 0 - 4.43664
256 - 0 - 4.4594
257 - 0 - 4.5546
258 - 0 - 4.58176
259 - 0 - 5.19449
260 - 0 - 5.44933
261 - 0 - 5.83778
262 - 0 - 6.92231
263 - 0 - 7.04628
264 - 0 - 7.11035
265 - 0 - 7.21376
266 - 0 - 7.37789
267 - 0 - 23.81312
268 - 0 - 23.92205
269 - 0 - 23.94843
270 - 0 - 24.00604
271 - 0 - 24.04545
272 - 0 - 24.11498
273 - 0 - 50.0405
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.57634  
2 C -0.38964  
3 C 0.26552  
4 C -0.39941  
5 C -0.58082  
6 H 0.20641  
7 H 0.18985  
8 H 0.19264  
9 H 0.19527  
10 H 0.20185  
11 C -0.60217  
12 H 0.19530  
13 H 0.21032  
14 H 0.20353  
15 O -0.76734  
16 H 0.45993  
17 H 0.19410  
18 H 0.20198  
19 H 0.19838  
20 H 0.18927  
21 H 0.21136  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999365281 - -10.009191401
2 C1 Val(2S) 1.082796030 - -0.236821562
3 C1 Ryd(3S) 0.000874095 - 0.694757196
4 C1 Ryd(4S) 0.000207100 - 0.818081779
5 C1 Ryd(5S) 0.000000463 - 23.330731238
6 C1 Val(2p) 1.100005208 - -0.075235278
7 C1 Ryd(4p) 0.001935668 - 0.582354868
8 C1 Ryd(3p) 0.000332334 - 0.211219639
9 C1 Ryd(5p) 0.000086837 - 3.224840051
10 C1 Val(2p) 1.178142184 - -0.077318546
11 C1 Ryd(4p) 0.001669379 - 0.570175170
12 C1 Ryd(3p) 0.000088757 - 0.256450323
13 C1 Ryd(5p) 0.000048031 - 3.268816951
14 C1 Val(2p) 1.204899291 - -0.078823400
15 C1 Ryd(4p) 0.001044837 - 0.542661055
16 C1 Ryd(3p) 0.000071620 - 0.229596649
17 C1 Ryd(5p) 0.000033559 - 3.232660778
18 C1 Ryd(3d) 0.001036265 - 1.966513281
19 C1 Ryd(4d) 0.000061166 - 2.964529773
20 C1 Ryd(3d) 0.000329989 - 1.781783980
21 C1 Ryd(4d) 0.000068717 - 2.721802237
22 C1 Ryd(3d) 0.000968688 - 1.848094575
23 C1 Ryd(4d) 0.000042578 - 2.808449481
24 C1 Ryd(3d) 0.000655547 - 1.877552938
25 C1 Ryd(4d) 0.000039369 - 2.859597191
26 C1 Ryd(3d) 0.001489228 - 1.967326646
27 C1 Ryd(4d) 0.000043236 - 2.971011665
28 C2 Cor(1S) 1.999190885 - -10.017694704
29 C2 Val(2S) 1.019844121 - -0.218955151
30 C2 Ryd(4S) 0.002077388 - 1.041180161
31 C2 Ryd(3S) 0.000439200 - 0.809765671
32 C2 Ryd(5S) 0.000001607 - 23.174782826
33 C2 Val(2p) 1.033410032 - -0.074148645
34 C2 Ryd(4p) 0.002167360 - 0.658136243
35 C2 Ryd(3p) 0.000689536 - 0.514827281
36 C2 Ryd(5p) 0.000146554 - 3.252311263
37 C2 Val(2p) 1.141543251 - -0.083045460
38 C2 Ryd(4p) 0.002624070 - 0.581442107
39 C2 Ryd(3p) 0.000305154 - 0.352648476
40 C2 Ryd(5p) 0.000089015 - 3.316821832
41 C2 Val(2p) 1.176059408 - -0.076690056
42 C2 Ryd(4p) 0.004764337 - 0.682990148
43 C2 Ryd(3p) 0.000230638 - 0.303712364
44 C2 Ryd(5p) 0.000073975 - 3.372923135
45 C2 Ryd(3d) 0.001140119 - 1.639044858
46 C2 Ryd(4d) 0.000143820 - 3.373589894
47 C2 Ryd(3d) 0.000534787 - 1.529281724
48 C2 Ryd(4d) 0.000248294 - 3.120370847
49 C2 Ryd(3d) 0.000861898 - 1.549127853
50 C2 Ryd(4d) 0.000133112 - 3.202214571
51 C2 Ryd(3d) 0.000757917 - 1.621741913
52 C2 Ryd(4d) 0.000349488 - 3.411759099
53 C2 Ryd(3d) 0.001699168 - 1.640080042
54 C2 Ryd(4d) 0.000116125 - 3.415654737
55 C3 Cor(1S) 1.999073382 - -10.097975134
56 C3 Val(2S) 0.897426085 - -0.202153752
57 C3 Ryd(3S) 0.001219144 - 1.055294656
58 C3 Ryd(4S) 0.000371635 - 1.290297148
59 C3 Ryd(5S) 0.000005623 - 23.002599650
60 C3 Val(2p) 1.045865535 - -0.090030713
61 C3 Ryd(4p) 0.004515987 - 0.910944762
62 C3 Ryd(3p) 0.000640589 - 0.884376499
63 C3 Ryd(5p) 0.000116054 - 2.996805380
64 C3 Val(2p) 1.044556253 - -0.091666644
65 C3 Ryd(4p) 0.003604075 - 0.894225741
66 C3 Ryd(3p) 0.000974834 - 0.794584792
67 C3 Ryd(5p) 0.000040746 - 2.920875902
68 C3 Val(2p) 0.722923341 - -0.066321477
69 C3 Ryd(4p) 0.005866130 - 0.852376870
70 C3 Ryd(3p) 0.000740845 - 0.776649216
71 C3 Ryd(5p) 0.000021779 - 2.953704415
72 C3 Ryd(3d) 0.000851063 - 2.311131582
73 C3 Ryd(4d) 0.000211435 - 2.853802523
74 C3 Ryd(3d) 0.000778204 - 2.368827205
75 C3 Ryd(4d) 0.000401746 - 2.537435023
76 C3 Ryd(3d) 0.001004248 - 2.363092268
77 C3 Ryd(4d) 0.000302784 - 2.628302450
78 C3 Ryd(3d) 0.000695859 - 2.302107630
79 C3 Ryd(4d) 0.000360427 - 2.813770319
80 C3 Ryd(3d) 0.001655291 - 2.623463156
81 C3 Ryd(4d) 0.000256253 - 2.782705718
82 C4 Cor(1S) 1.999192291 - -10.021836466
83 C4 Val(2S) 1.024465924 - -0.225031930
84 C4 Ryd(4S) 0.002042672 - 1.020584348
85 C4 Ryd(3S) 0.000485922 - 0.805839899
86 C4 Ryd(5S) 0.000001629 - 23.177296660
87 C4 Val(2p) 1.035179062 - -0.078563970
88 C4 Ryd(4p) 0.002276863 - 0.649422742
89 C4 Ryd(3p) 0.000689072 - 0.517538557
90 C4 Ryd(5p) 0.000147219 - 3.245597053
91 C4 Val(2p) 1.148302773 - -0.087429308
92 C4 Ryd(4p) 0.002861387 - 0.590477110
93 C4 Ryd(3p) 0.000329371 - 0.356513222
94 C4 Ryd(5p) 0.000079812 - 3.305820434
95 C4 Val(2p) 1.173259774 - -0.082404258
96 C4 Ryd(4p) 0.003759292 - 0.667527052
97 C4 Ryd(3p) 0.000214092 - 0.311249250
98 C4 Ryd(5p) 0.000073219 - 3.337143691
99 C4 Ryd(3d) 0.001068118 - 1.602237844
100 C4 Ryd(4d) 0.000171388 - 3.354150283
101 C4 Ryd(3d) 0.000585947 - 1.519942286
102 C4 Ryd(4d) 0.000255908 - 3.158831373
103 C4 Ryd(3d) 0.000799331 - 1.512869601
104 C4 Ryd(4d) 0.000149611 - 3.177354063
105 C4 Ryd(3d) 0.000829279 - 1.608498098
106 C4 Ryd(4d) 0.000355198 - 3.435170728
107 C4 Ryd(3d) 0.001721925 - 1.617336522
108 C4 Ryd(4d) 0.000108839 - 3.444793973
109 C5 Cor(1S) 1.999364798 - -10.022578601
110 C5 Val(2S) 1.083028155 - -0.250461108
111 C5 Ryd(3S) 0.000952534 - 0.696860824
112 C5 Ryd(4S) 0.000214025 - 0.827694312
113 C5 Ryd(5S) 0.000000605 - 23.281549407
114 C5 Val(2p) 1.111201481 - -0.089400440
115 C5 Ryd(4p) 0.002540128 - 0.541606762
116 C5 Ryd(3p) 0.000351359 - 0.210928946
117 C5 Ryd(5p) 0.000087485 - 3.222903014
118 C5 Val(2p) 1.186504229 - -0.091009245
119 C5 Ryd(4p) 0.001873947 - 0.532219332
120 C5 Ryd(3p) 0.000098390 - 0.257518350
121 C5 Ryd(5p) 0.000044969 - 3.260646709
122 C5 Val(2p) 1.188657447 - -0.090968249
123 C5 Ryd(4p) 0.001019463 - 0.515904384
124 C5 Ryd(3p) 0.000069916 - 0.236417926
125 C5 Ryd(5p) 0.000035467 - 3.230268649
126 C5 Ryd(3d) 0.000968578 - 1.916666689
127 C5 Ryd(4d) 0.000057373 - 2.935263337
128 C5 Ryd(3d) 0.000395625 - 1.770484796
129 C5 Ryd(4d) 0.000098779 - 2.746585900
130 C5 Ryd(3d) 0.000720122 - 1.777321206
131 C5 Ryd(4d) 0.000030344 - 2.758621582
132 C5 Ryd(3d) 0.000881443 - 1.877154241
133 C5 Ryd(4d) 0.000048721 - 2.894671359
134 C5 Ryd(3d) 0.001527562 - 1.955126871
135 C5 Ryd(4d) 0.000045140 - 2.985927289
136 H6 Val(1S) 0.792294553 - 0.037194634
137 H6 Ryd(2S) 0.000762924 - 0.664692872
138 H6 Ryd(3S) 0.000091316 - 2.119610572
139 H6 Ryd(2p) 0.000197318 - 2.529538447
140 H6 Ryd(2p) 0.000132193 - 2.313241478
141 H6 Ryd(2p) 0.000109727 - 2.048197764
142 H7 Val(1S) 0.808134375 - 0.027858847
143 H7 Ryd(2S) 0.001403261 - 0.747390912
144 H7 Ryd(3S) 0.000101995 - 2.063784308
145 H7 Ryd(2p) 0.000147543 - 2.079610410
146 H7 Ryd(2p) 0.000107140 - 1.976916773
147 H7 Ryd(2p) 0.000258982 - 2.797628119
148 H8 Val(1S) 0.805920499 - 0.032423594
149 H8 Ryd(2S) 0.000848529 - 0.694995218
150 H8 Ryd(3S) 0.000093359 - 2.137592661
151 H8 Ryd(2p) 0.000143076 - 2.117129282
152 H8 Ryd(2p) 0.000226688 - 2.649276329
153 H8 Ryd(2p) 0.000125872 - 2.112875191
154 H9 Val(1S) 0.802936802 - 0.035422149
155 H9 Ryd(2S) 0.001115117 - 0.785667805
156 H9 Ryd(3S) 0.000109751 - 2.166381198
157 H9 Ryd(2p) 0.000153368 - 2.269374740
158 H9 Ryd(2p) 0.000131870 - 2.168985577
159 H9 Ryd(2p) 0.000280930 - 2.881431737
160 H10 Val(1S) 0.796202445 - 0.045746849
161 H10 Ryd(2S) 0.001273706 - 0.891355486
162 H10 Ryd(3S) 0.000125182 - 2.039397214
163 H10 Ryd(2p) 0.000147996 - 2.286992272
164 H10 Ryd(2p) 0.000276564 - 2.818902234
165 H10 Ryd(2p) 0.000124714 - 2.220391769
166 C11 Cor(1S) 1.999258651 - -10.013194368
167 C11 Val(2S) 1.080927971 - -0.243625389
168 C11 Ryd(4S) 0.000595450 - 1.016380247
169 C11 Ryd(3S) 0.000227465 - 0.530615812
170 C11 Ryd(5S) 0.000001458 - 23.333566780
171 C11 Val(2p) 1.209651516 - -0.091917592
172 C11 Ryd(4p) 0.002462309 - 0.630941178
173 C11 Ryd(3p) 0.000214851 - 0.293026025
174 C11 Ryd(5p) 0.000016946 - 3.310263304
175 C11 Val(2p) 1.111310814 - -0.092356213
176 C11 Ryd(4p) 0.002077482 - 0.550346384
177 C11 Ryd(3p) 0.000435011 - 0.213694556
178 C11 Ryd(5p) 0.000067008 - 3.286851837
179 C11 Val(2p) 1.186197886 - -0.091947164
180 C11 Ryd(4p) 0.002481481 - 0.568135116
181 C11 Ryd(3p) 0.000103038 - 0.226804036
182 C11 Ryd(5p) 0.000035652 - 3.304545749
183 C11 Ryd(3d) 0.001063875 - 1.618571853
184 C11 Ryd(4d) 0.000156695 - 3.293217870
185 C11 Ryd(3d) 0.000755869 - 1.480930766
186 C11 Ryd(4d) 0.000038876 - 3.101495401
187 C11 Ryd(3d) 0.000979188 - 1.525879056
188 C11 Ryd(4d) 0.000145119 - 3.126237629
189 C11 Ryd(3d) 0.001196311 - 1.568443489
190 C11 Ryd(4d) 0.000098346 - 3.183632757
191 C11 Ryd(3d) 0.001585771 - 1.658953517
192 C11 Ryd(4d) 0.000080814 - 3.339617372
193 H12 Val(1S) 0.803231415 - 0.032387793
194 H12 Ryd(2S) 0.000892743 - 0.815226933
195 H12 Ryd(3S) 0.000083711 - 2.047242180
196 H12 Ryd(2p) 0.000184294 - 2.548142022
197 H12 Ryd(2p) 0.000199269 - 2.369993446
198 H12 Ryd(2p) 0.000105622 - 2.068167686
199 H13 Val(1S) 0.788345332 - 0.047391188
200 H13 Ryd(2S) 0.000778719 - 0.894306521
201 H13 Ryd(3S) 0.000084018 - 1.965181252
202 H13 Ryd(2p) 0.000178556 - 2.552811607
203 H13 Ryd(2p) 0.000178981 - 2.371495372
204 H13 Ryd(2p) 0.000112575 - 2.096508265
205 H14 Val(1S) 0.795215635 - 0.034109223
206 H14 Ryd(2S) 0.000685687 - 0.808872977
207 H14 Ryd(3S) 0.000078445 - 2.050040938
208 H14 Ryd(2p) 0.000118485 - 1.998336701
209 H14 Ryd(2p) 0.000121127 - 2.141055882
210 H14 Ryd(2p) 0.000254972 - 2.859831235
211 O15 Cor(1S) 1.999770209 - -18.898782619
212 O15 Val(2S) 1.675188054 - -0.896004855
213 O15 Ryd(4S) 0.000188487 - 2.246631064
214 O15 Ryd(3S) 0.000157205 - 1.554623901
215 O15 Ryd(5S) 0.000000158 - 49.393422347
216 O15 Val(2p) 1.744737918 - -0.284601667
217 O15 Ryd(3p) 0.002924379 - 0.769813470
218 O15 Ryd(4p) 0.000135235 - 1.166747453
219 O15 Ryd(5p) 0.000023798 - 5.256363412
220 O15 Val(2p) 1.819818946 - -0.286389576
221 O15 Ryd(3p) 0.003683252 - 0.645374597
222 O15 Ryd(4p) 0.000122338 - 1.178151335
223 O15 Ryd(5p) 0.000017481 - 5.172554908
224 O15 Val(2p) 1.504770581 - -0.290182073
225 O15 Ryd(3p) 0.002014067 - 0.526045608
226 O15 Ryd(4p) 0.000360657 - 1.008905446
227 O15 Ryd(5p) 0.000012416 - 5.212262280
228 O15 Ryd(3d) 0.004000558 - 1.877576005
229 O15 Ryd(4d) 0.000008013 - 6.919120802
230 O15 Ryd(3d) 0.001918765 - 1.890354814
231 O15 Ryd(4d) 0.000040976 - 7.008148159
232 O15 Ryd(3d) 0.001764198 - 1.869447934
233 O15 Ryd(4d) 0.000050592 - 6.995231961
234 O15 Ryd(3d) 0.002348683 - 1.556225478
235 O15 Ryd(4d) 0.000008245 - 6.797115965
236 O15 Ryd(3d) 0.003260983 - 1.982110478
237 O15 Ryd(4d) 0.000016832 - 7.048475508
238 H16 Val(1S) 0.537466267 - 0.124382375
239 H16 Ryd(2S) 0.000688486 - 1.430428934
240 H16 Ryd(3S) 0.000399393 - 1.479968394
241 H16 Ryd(2p) 0.000481860 - 2.522229342
242 H16 Ryd(2p) 0.000628515 - 2.346479681
243 H16 Ryd(2p) 0.000407973 - 2.314106949
244 H17 Val(1S) 0.804333935 - 0.039260759
245 H17 Ryd(2S) 0.000893298 - 0.758059716
246 H17 Ryd(3S) 0.000116241 - 2.201674831
247 H17 Ryd(2p) 0.000154712 - 2.271021402
248 H17 Ryd(2p) 0.000129924 - 2.188251890
249 H17 Ryd(2p) 0.000271333 - 2.872973666
250 H18 Val(1S) 0.796156816 - 0.049500866
251 H18 Ryd(2S) 0.001194086 - 0.915665223
252 H18 Ryd(3S) 0.000133155 - 2.029871368
253 H18 Ryd(2p) 0.000147585 - 2.283718698
254 H18 Ryd(2p) 0.000263140 - 2.802201478
255 H18 Ryd(2p) 0.000129492 - 2.261471920
256 H19 Val(1S) 0.800308026 - 0.043873727
257 H19 Ryd(2S) 0.000791962 - 0.653555066
258 H19 Ryd(3S) 0.000092589 - 2.156488556
259 H19 Ryd(2p) 0.000199592 - 2.536696561
260 H19 Ryd(2p) 0.000133517 - 2.365560552
261 H19 Ryd(2p) 0.000094737 - 2.020937459
262 H20 Val(1S) 0.809316064 - 0.041426109
263 H20 Ryd(2S) 0.000812124 - 0.692062868
264 H20 Ryd(3S) 0.000101604 - 2.165670189
265 H20 Ryd(2p) 0.000143397 - 2.133300721
266 H20 Ryd(2p) 0.000212961 - 2.588255573
267 H20 Ryd(2p) 0.000141199 - 2.196098378
268 H21 Val(1S) 0.787175752 - 0.059352492
269 H21 Ryd(2S) 0.000845457 - 0.880222392
270 H21 Ryd(3S) 0.000122977 - 1.958515033
271 H21 Ryd(2p) 0.000144736 - 2.100542388
272 H21 Ryd(2p) 0.000106293 - 2.022166139
273 H21 Ryd(2p) 0.000244470 - 2.803173842

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(29.76%)p2.36(70.16%)d0.00(0.08%) 0.982239778 - -0.092813564
2 BD(1)C2(C1) 2s(28.41%)p2.52(71.52%)d0.00(0.07%) 1.014469542 - -0.108790784
3 BD(1)C1(H19) 1s(23.05%)p3.33(76.85%)d0.00(0.09%) 1.192526868 - -0.118598388
4 BD(1)H19(C1) 19s(99.98%)p0.00(0.02%) 0.800506602 - 0.045164498
5 BD(1)C1(H20) 1s(23.42%)p3.27(76.49%)d0.00(0.09%) 1.187861336 - -0.121398810
6 BD(1)H20(C1) 20s(99.97%)p0.00(0.03%) 0.809527858 - 0.043080108
7 BD(1)C1(H21) 1s(23.79%)p3.20(76.12%)d0.00(0.09%) 1.209309756 - -0.122322540
8 BD(1)H21(C1) 21s(99.98%)p0.00(0.02%) 0.787374634 - 0.061132277
9 BD(1)C2(C3) 2s(28.54%)p2.50(71.34%)d0.00(0.12%) 0.985816997 - -0.097569455
10 BD(1)C3(C2) 3s(27.13%)p2.68(72.79%)d0.00(0.07%) 1.016723871 - -0.112862760
11 BD(1)C2(H17) 2s(21.46%)p3.65(78.43%)d0.00(0.11%) 1.182906495 - -0.116658878
12 BD(1)H17(C2) 17s(99.97%)p0.00(0.03%) 0.804565511 - 0.040744740
13 BD(1)C2(H18) 2s(21.63%)p3.62(78.27%)d0.00(0.10%) 1.195033827 - -0.116408010
14 BD(1)H18(C2) 18s(99.97%)p0.00(0.03%) 0.796385114 - 0.051464843
15 BD(1)C3(C4) 3s(27.31%)p2.66(72.62%)d0.00(0.07%) 1.012423484 - -0.115091953
16 BD(1)C4(C3) 4s(28.66%)p2.49(71.23%)d0.00(0.11%) 1.003581045 - -0.104446089
17 BD(1)C3(C11) 3s(26.92%)p2.71(73.00%)d0.00(0.07%) 1.013770250 - -0.125786432
18 BD(1)C11(C3) 11s(29.89%)p2.34(69.99%)d0.00(0.12%) 1.003325655 - -0.109918593
19 BD(1)C3(O15) 3s(18.60%)p4.37(81.26%)d0.01(0.14%) 0.671797042 - -0.082763242
20 BD(1)O15(C3) 15s(32.13%)p2.11(67.68%)d0.01(0.19%) 1.364527998 - -0.457119219
21 BD(1)C4(C5) 4s(28.03%)p2.56(71.89%)d0.00(0.08%) 1.004840466 - -0.113726055
22 BD(1)C5(C4) 5s(30.07%)p2.32(69.86%)d0.00(0.08%) 0.992349939 - -0.107058339
23 BD(1)C4(H9) 4s(21.60%)p3.63(78.30%)d0.00(0.10%) 1.184747003 - -0.121737495
24 BD(1)H9(C4) 9s(99.97%)p0.00(0.03%) 0.803172291 - 0.037258853
25 BD(1)C4(H10) 4s(21.75%)p3.59(78.15%)d0.00(0.09%) 1.195296744 - -0.120472961
26 BD(1)H10(C4) 10s(99.97%)p0.00(0.03%) 0.796437095 - 0.047761059
27 BD(1)C5(H6) 5s(23.13%)p3.32(76.78%)d0.00(0.09%) 1.200983011 - -0.132122155
28 BD(1)H6(C5) 6s(99.98%)p0.00(0.02%) 0.792481953 - 0.038492156
29 BD(1)C5(H7) 5s(23.30%)p3.29(76.61%)d0.00(0.09%) 1.190163989 - -0.135216526
30 BD(1)H7(C5) 7s(99.97%)p0.00(0.03%) 0.808346157 - 0.029921388
31 BD(1)C5(H8) 5s(23.53%)p3.25(76.38%)d0.00(0.09%) 1.192064297 - -0.134663629
32 BD(1)H8(C5) 8s(99.97%)p0.00(0.03%) 0.806130523 - 0.034158800
33 BD(1)C11(H12) 11s(23.18%)p3.31(76.72%)d0.00(0.10%) 1.191099148 - -0.132131349
34 BD(1)H12(C11) 12s(99.98%)p0.00(0.02%) 0.803428445 - 0.033886232
35 BD(1)C11(H13) 11s(23.65%)p3.22(76.25%)d0.00(0.09%) 1.205622331 - -0.131507245
36 BD(1)H13(C11) 13s(99.98%)p0.00(0.02%) 0.788537182 - 0.048900664
37 BD(1)C11(H14) 11s(23.20%)p3.31(76.69%)d0.00(0.10%) 1.194703034 - -0.133445635
38 BD(1)H14(C11) 14s(99.98%)p0.00(0.02%) 0.795413393 - 0.035588750
39 BD(1)O15(H16) 15s(20.24%)p3.92(79.44%)d0.02(0.32%) 1.457939939 - -0.404435461
40 BD(1)H16(O15) 16s(99.97%)p0.00(0.03%) 0.537623995 - 0.130794749
41 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999362806 - -10.009015377
42 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999187976 - -10.017527428
43 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999076895 - -10.097689057
44 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999189175 - -10.021754633
45 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999362410 - -10.022401027
46 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999256945 - -10.013199918
47 CR(1)O15 s(100.00%)p0.00(0.00%) 1.999769815 - -18.899184545
48 LP(1)O15 s(47.53%)p1.10(52.37%)d0.00(0.10%) 1.979115805 - -0.601682757
49 LP(2)O15 s(0.02%)p99.99(99.81%)d7.76(0.17%) 1.959432806 - -0.294913304
50 RY*(1)C1 s(2.59%)p36.51(94.41%)d1.16(3.00%) 0.002716584 - 0.736199338
51 RY*(2)C1 s(0.03%)p99.99(83.07%)d99.99(16.90%) 0.001053216 - 0.923705192
52 RY*(3)C1 s(41.24%)p1.20(49.52%)d0.22(9.24%) 0.000499033 - 1.633803443
53 RY*(4)C1 s(38.57%)p1.21(46.71%)d0.38(14.72%) 0.000282128 - 1.063356083
54 RY*(5)C1 s(6.93%)p4.77(33.04%)d8.67(60.03%) 0.000174117 - 0.949514592
55 RY*(6)C1 s(0.56%)p9.05(5.10%)d99.99(94.34%) 0.000104902 - 1.343214211
56 RY*(7)C1 s(11.32%)p5.10(57.77%)d2.73(30.92%) 0.000077557 - 0.769312209
57 RY*(8)C1 s(0.26%)p94.25(24.67%)d99.99(75.07%) 0.000047549 - 1.527733356
58 RY*(9)C1 s(5.32%)p13.59(72.34%)d4.20(22.34%) 0.000004604 - 2.944576805
59 RY*(10)C1 s(0.76%)p99.99(88.47%)d14.08(10.77%) 0.000010982 - 0.467848021
60 RY*(11)C1 s(0.91%)p68.58(62.33%)d40.44(36.76%) 0.000010414 - 1.151732441
61 RY*(12)C1 s(2.51%)p38.53(96.61%)d0.35(0.89%) 0.000003587 - 3.117637893
62 RY*(13)C1 s(30.49%)p1.80(54.81%)d0.48(14.70%) 0.000002848 - 2.173085178
63 RY*(14)C1 s(1.56%)p11.04(17.26%)d51.92(81.18%) 0.000003172 - 2.763595512
64 RY*(15)C1 s(46.53%)p0.98(45.81%)d0.16(7.66%) 0.000010483 - 1.054120849
65 RY*(16)C1 s(0.08%)p99.99(9.19%)d99.99(90.74%) 0.000001821 - 3.182526539
66 RY*(17)C1 s(2.43%)p14.66(35.55%)d25.57(62.02%) 0.000011421 - 1.384418471
67 RY*(18)C1 s(0.17%)p15.28(2.58%)d99.99(97.25%) 0.000001455 - 3.340658282
68 RY*(19)C1 s(98.97%)p0.01(0.70%)d0.00(0.33%) 0.000000039 - 23.086784552
69 RY*(20)C1 s(5.49%)p1.86(10.20%)d15.37(84.31%) 0.000004377 - 2.518850447
70 RY*(21)C1 s(1.21%)p5.48(6.61%)d76.40(92.18%) 0.000007531 - 1.986921503
71 RY*(22)C1 s(2.06%)p1.77(3.64%)d45.78(94.30%) 0.000007089 - 2.596171044
72 RY*(1)C2 s(0.25%)p99.99(96.61%)d12.55(3.14%) 0.005128934 - 0.781651568
73 RY*(2)C2 s(3.26%)p27.17(88.66%)d2.48(8.08%) 0.002789417 - 0.939130146
74 RY*(3)C2 s(73.93%)p0.30(21.96%)d0.06(4.11%) 0.001123829 - 1.097084993
75 RY*(4)C2 s(16.63%)p3.94(65.52%)d1.07(17.85%) 0.000932885 - 1.276712176
76 RY*(5)C2 s(4.85%)p13.19(63.95%)d6.43(31.20%) 0.000686617 - 1.141527714
77 RY*(6)C2 s(1.84%)p11.32(20.87%)d41.91(77.28%) 0.000490787 - 1.498043200
78 RY*(7)C2 s(21.28%)p1.60(34.13%)d2.09(44.59%) 0.000386881 - 1.068197847
79 RY*(8)C2 s(25.63%)p0.99(25.45%)d1.91(48.92%) 0.000234754 - 1.178325820
80 RY*(9)C2 s(2.78%)p12.02(33.46%)d22.90(63.76%) 0.000189387 - 2.116613428
81 RY*(10)C2 s(1.14%)p56.17(63.97%)d30.64(34.89%) 0.000114751 - 2.634853866
82 RY*(11)C2 s(2.28%)p18.44(42.02%)d24.44(55.70%) 0.000045324 - 1.304938951
83 RY*(12)C2 s(18.11%)p1.89(34.21%)d2.63(47.68%) 0.000031475 - 1.679361041
84 RY*(13)C2 s(0.89%)p19.35(17.15%)d92.49(81.96%) 0.000027206 - 1.321708994
85 RY*(14)C2 s(8.84%)p1.46(12.92%)d8.85(78.24%) 0.000014708 - 2.953024342
86 RY*(15)C2 s(4.45%)p6.49(28.89%)d14.97(66.65%) 0.000014846 - 1.819304090
87 RY*(16)C2 s(2.78%)p30.52(84.72%)d4.51(12.51%) 0.000000776 - 3.277978462
88 RY*(17)C2 s(1.42%)p37.56(53.19%)d32.05(45.39%) 0.000001017 - 1.145416125
89 RY*(18)C2 s(0.21%)p23.88(4.92%)d99.99(94.88%) 0.000001067 - 3.440461295
90 RY*(19)C2 s(10.06%)p8.52(85.72%)d0.42(4.22%) 0.000000577 - 2.348407533
91 RY*(20)C2 s(1.15%)p10.15(11.66%)d75.89(87.19%) 0.000004859 - 3.085274608
92 RY*(21)C2 s(97.99%)p0.02(1.57%)d0.00(0.44%) 0.000000083 - 22.914502713
93 RY*(22)C2 s(0.20%)p44.23(8.89%)d99.99(90.91%) 0.000006245 - 3.528308671
94 RY*(1)C3 s(6.96%)p13.16(91.61%)d0.21(1.43%) 0.006686124 - 0.924329518
95 RY*(2)C3 s(0.46%)p99.99(97.42%)d4.65(2.12%) 0.003698742 - 0.980251050
96 RY*(3)C3 s(1.76%)p52.33(91.88%)d3.62(6.36%) 0.003255214 - 0.955667050
97 RY*(4)C3 s(3.26%)p14.60(47.65%)d15.04(49.08%) 0.001761566 - 1.517873794
98 RY*(5)C3 s(2.52%)p19.34(48.76%)d19.32(48.71%) 0.001425734 - 1.557692021
99 RY*(6)C3 s(0.84%)p58.78(49.14%)d59.83(50.02%) 0.001206441 - 1.263977008
100 RY*(7)C3 s(24.30%)p0.09(2.07%)d3.03(73.64%) 0.000811168 - 2.638002192
101 RY*(8)C3 s(0.08%)p58.21(4.51%)d99.99(95.41%) 0.000600683 - 3.318792815
102 RY*(9)C3 s(75.64%)p0.19(14.13%)d0.14(10.23%) 0.000392992 - 1.158593404
103 RY*(10)C3 s(11.33%)p3.22(36.46%)d4.61(52.21%) 0.000242748 - 2.081986121
104 RY*(11)C3 s(36.25%)p0.75(27.26%)d1.01(36.49%) 0.000237291 - 2.170816490
105 RY*(12)C3 s(21.82%)p0.68(14.86%)d2.90(63.32%) 0.000124405 - 1.794636728
106 RY*(13)C3 s(1.51%)p56.82(85.75%)d8.44(12.74%) 0.000079002 - 3.103857377
107 RY*(14)C3 s(3.90%)p7.29(28.45%)d17.33(67.65%) 0.000054335 - 2.118954465
108 RY*(15)C3 s(6.11%)p4.30(26.30%)d11.05(67.58%) 0.000038148 - 2.141189114
109 RY*(16)C3 s(1.51%)p12.35(18.59%)d53.08(79.91%) 0.000030114 - 2.134293819
110 RY*(17)C3 s(0.46%)p59.66(27.69%)d99.99(71.84%) 0.000014833 - 3.111405133
111 RY*(18)C3 s(2.29%)p2.91(6.66%)d39.78(91.05%) 0.000016564 - 1.853462496
112 RY*(19)C3 s(95.68%)p0.01(1.05%)d0.03(3.27%) 0.000000746 - 21.579756361
113 RY*(20)C3 s(1.80%)p0.78(1.40%)d53.90(96.81%) 0.000008144 - 2.935910617
114 RY*(21)C3 s(0.77%)p99.99(85.08%)d18.45(14.15%) 0.000001855 - 2.518985730
115 RY*(22)C3 s(0.80%)p99.99(93.58%)d7.03(5.62%) 0.000000959 - 3.042985327
116 RY*(1)C4 s(0.37%)p99.99(96.01%)d9.79(3.62%) 0.004394712 - 0.790575095
117 RY*(2)C4 s(4.63%)p18.50(85.69%)d2.09(9.68%) 0.002804914 - 0.960039759
118 RY*(3)C4 s(26.22%)p2.53(66.22%)d0.29(7.55%) 0.001246529 - 0.896698554
119 RY*(4)C4 s(59.58%)p0.33(19.65%)d0.35(20.77%) 0.001033482 - 1.375554629
120 RY*(5)C4 s(0.82%)p70.15(57.30%)d51.29(41.89%) 0.000749842 - 1.083030580
121 RY*(6)C4 s(4.97%)p5.82(28.91%)d13.30(66.12%) 0.000600145 - 1.341872075
122 RY*(7)C4 s(31.75%)p1.26(39.97%)d0.89(28.29%) 0.000363288 - 1.127439387
123 RY*(8)C4 s(13.33%)p2.25(29.95%)d4.25(56.71%) 0.000200003 - 1.683074878
124 RY*(9)C4 s(10.40%)p3.13(32.56%)d5.48(57.04%) 0.000138799 - 2.170169731
125 RY*(10)C4 s(0.72%)p43.96(31.57%)d94.27(67.71%) 0.000082976 - 2.314432175
126 RY*(11)C4 s(9.80%)p5.52(54.08%)d3.68(36.11%) 0.000042889 - 1.194580488
127 RY*(12)C4 s(6.54%)p9.91(64.83%)d4.38(28.63%) 0.000035999 - 1.944511848
128 RY*(13)C4 s(13.00%)p0.86(11.20%)d5.83(75.81%) 0.000020569 - 2.412544260
129 RY*(14)C4 s(1.63%)p2.98(4.86%)d57.37(93.51%) 0.000011471 - 1.823915434
130 RY*(15)C4 s(8.13%)p9.38(76.27%)d1.92(15.60%) 0.000002883 - 2.599195776
131 RY*(16)C4 s(0.10%)p99.99(53.26%)d99.99(46.64%) 0.000007709 - 0.960701911
132 RY*(17)C4 s(2.50%)p35.49(88.82%)d3.47(8.68%) 0.000000567 - 3.299891539
133 RY*(18)C4 s(1.30%)p8.55(11.15%)d67.11(87.55%) 0.000002344 - 3.142918060
134 RY*(19)C4 s(0.39%)p60.96(23.53%)d99.99(76.09%) 0.000004620 - 1.503455212
135 RY*(20)C4 s(3.32%)p4.58(15.20%)d24.55(81.48%) 0.000004944 - 3.276908900
136 RY*(21)C4 s(98.73%)p0.01(1.02%)d0.00(0.26%) 0.000000246 - 23.105693577
137 RY*(22)C4 s(1.72%)p4.87(8.39%)d52.14(89.89%) 0.000002555 - 3.395862221
138 RY*(1)C5 s(4.29%)p21.70(93.05%)d0.62(2.67%) 0.003545201 - 0.693360681
139 RY*(2)C5 s(0.04%)p99.99(80.55%)d99.99(19.42%) 0.000910990 - 0.981559622
140 RY*(3)C5 s(40.55%)p1.16(46.96%)d0.31(12.49%) 0.000536854 - 1.385418723
141 RY*(4)C5 s(36.57%)p0.99(36.27%)d0.74(27.16%) 0.000311845 - 1.347777907
142 RY*(5)C5 s(10.90%)p3.99(43.53%)d4.18(45.56%) 0.000206599 - 0.771870880
143 RY*(6)C5 s(5.92%)p4.69(27.74%)d11.21(66.34%) 0.000109602 - 0.973382311
144 RY*(7)C5 s(8.65%)p5.63(48.67%)d4.94(42.68%) 0.000117949 - 1.117429915
145 RY*(8)C5 s(1.69%)p17.44(29.52%)d40.62(68.78%) 0.000043791 - 1.236147235
146 RY*(9)C5 s(1.23%)p46.21(56.79%)d34.15(41.98%) 0.000045818 - 0.724785992
147 RY*(10)C5 s(6.84%)p4.59(31.40%)d9.02(61.75%) 0.000028756 - 1.485033825
148 RY*(11)C5 s(1.67%)p39.22(65.33%)d19.82(33.01%) 0.000001391 - 0.806967116
149 RY*(12)C5 s(2.35%)p40.01(94.01%)d1.55(3.64%) 0.000001646 - 3.011836152
150 RY*(13)C5 s(11.75%)p6.41(75.28%)d1.10(12.97%) 0.000006544 - 1.925808572
151 RY*(14)C5 s(6.37%)p2.43(15.46%)d12.26(78.16%) 0.000004825 - 2.798054279
152 RY*(15)C5 s(6.72%)p12.73(85.57%)d1.15(7.71%) 0.000004557 - 2.948199437
153 RY*(16)C5 s(0.66%)p15.67(10.39%)d99.99(88.94%) 0.000001857 - 3.064438622
154 RY*(17)C5 s(2.78%)p3.85(10.68%)d31.15(86.54%) 0.000001901 - 1.806356462
155 RY*(18)C5 s(3.77%)p2.72(10.26%)d22.79(85.97%) 0.000003000 - 2.766259052
156 RY*(19)C5 s(35.75%)p0.44(15.84%)d1.35(48.41%) 0.000004571 - 1.372363061
157 RY*(20)C5 s(10.99%)p0.63(6.97%)d7.47(82.04%) 0.000003521 - 2.837109464
158 RY*(21)C5 s(99.78%)p0.00(0.14%)d0.00(0.09%) 0.000000133 - 23.254163614
159 RY*(22)C5 s(0.72%)p22.18(15.95%)d99.99(83.33%) 0.000003086 - 3.111062993
160 RY*(1)H6 s(94.13%)p0.06(5.87%) 0.000807878 - 0.800657508
161 RY*(2)H6 s(56.82%)p0.76(43.18%) 0.000109465 - 2.039958760
162 RY*(3)H6 s(5.07%)p18.72(94.93%) 0.000106157 - 1.981335810
163 RY*(4)H6 s(40.36%)p1.48(59.64%) 0.000061288 - 2.156924000
164 RY*(5)H6 s(3.64%)p26.49(96.36%) 0.000021290 - 2.695107534
165 RY*(1)H7 s(99.38%)p0.01(0.62%) 0.001414969 - 0.770298814
166 RY*(2)H7 s(9.82%)p9.19(90.18%) 0.000145197 - 2.051683296
167 RY*(3)H7 s(37.53%)p1.66(62.47%) 0.000127493 - 2.031436378
168 RY*(4)H7 s(49.37%)p1.03(50.63%) 0.000078462 - 2.156287447
169 RY*(5)H7 s(3.94%)p24.41(96.06%) 0.000041018 - 2.653562048
170 RY*(1)H8 s(96.23%)p0.04(3.77%) 0.000880523 - 0.779714081
171 RY*(2)H8 s(34.94%)p1.86(65.06%) 0.000135001 - 2.008578773
172 RY*(3)H8 s(11.61%)p7.61(88.39%) 0.000113956 - 2.008510030
173 RY*(4)H8 s(52.15%)p0.92(47.85%) 0.000065391 - 2.109352750
174 RY*(5)H8 s(5.09%)p18.64(94.91%) 0.000032629 - 2.803977840
175 RY*(1)H9 s(96.73%)p0.03(3.27%) 0.001152717 - 0.861845230
176 RY*(2)H9 s(42.20%)p1.37(57.80%) 0.000173767 - 2.091142632
177 RY*(3)H9 s(5.68%)p16.60(94.32%) 0.000142634 - 2.285994046
178 RY*(4)H9 s(52.41%)p0.91(47.59%) 0.000056888 - 2.185668630
179 RY*(5)H9 s(3.01%)p32.24(96.99%) 0.000029542 - 2.845353814
180 RY*(1)H10 s(97.28%)p0.03(2.72%) 0.001310624 - 0.943943676
181 RY*(2)H10 s(61.33%)p0.63(38.67%) 0.000155509 - 2.044868346
182 RY*(3)H10 s(2.93%)p33.11(97.07%) 0.000141856 - 2.339338970
183 RY*(4)H10 s(36.10%)p1.77(63.90%) 0.000074313 - 2.221847491
184 RY*(5)H10 s(2.38%)p40.95(97.62%) 0.000031211 - 2.705026283
185 RY*(1)C11 s(2.07%)p45.23(93.46%)d2.17(4.47%) 0.002869574 - 0.735636111
186 RY*(2)C11 s(0.54%)p99.99(94.98%)d8.33(4.48%) 0.002423132 - 0.708180873
187 RY*(3)C11 s(42.96%)p1.13(48.73%)d0.19(8.31%) 0.001138662 - 0.845546972
188 RY*(4)C11 s(1.17%)p20.83(24.35%)d63.71(74.48%) 0.000531821 - 0.940321275
189 RY*(5)C11 s(2.85%)p15.54(44.31%)d18.53(52.84%) 0.000384585 - 0.774002930
190 RY*(6)C11 s(50.89%)p0.43(21.71%)d0.54(27.40%) 0.000277336 - 1.240646658
191 RY*(7)C11 s(15.96%)p1.78(28.47%)d3.48(55.57%) 0.000167395 - 1.310842206
192 RY*(8)C11 s(6.92%)p3.67(25.40%)d9.78(67.69%) 0.000126745 - 1.457173438
193 RY*(9)C11 s(18.64%)p0.82(15.27%)d3.55(66.09%) 0.000100463 - 1.400099840
194 RY*(10)C11 s(2.25%)p21.50(48.48%)d21.85(49.27%) 0.000042596 - 0.923649797
195 RY*(11)C11 s(13.47%)p4.56(61.43%)d1.86(25.10%) 0.000033847 - 1.039570994
196 RY*(12)C11 s(5.45%)p12.70(69.24%)d4.64(25.30%) 0.000025791 - 1.388294268
197 RY*(13)C11 s(10.28%)p7.36(75.62%)d1.37(14.10%) 0.000006293 - 1.898875592
198 RY*(14)C11 s(0.46%)p12.34(5.67%)d99.99(93.87%) 0.000013871 - 3.384461072
199 RY*(15)C11 s(1.01%)p89.13(89.66%)d9.27(9.33%) 0.000003062 - 2.915432789
200 RY*(16)C11 s(0.06%)p6.26(0.39%)d99.99(99.55%) 0.000000328 - 3.586576888
201 RY*(17)C11 s(0.04%)p99.99(94.84%)d99.99(5.12%) 0.000006216 - 3.206392188
202 RY*(18)C11 s(4.43%)p4.44(19.65%)d17.14(75.92%) 0.000000865 - 2.694262074
203 RY*(19)C11 s(11.92%)p1.57(18.67%)d5.82(69.40%) 0.000001657 - 1.611768667
204 RY*(20)C11 s(3.95%)p2.24(8.84%)d22.09(87.21%) 0.000002509 - 3.127024465
205 RY*(21)C11 s(99.36%)p0.00(0.36%)d0.00(0.29%) 0.000000174 - 23.194969681
206 RY*(22)C11 s(5.40%)p2.00(10.81%)d15.52(83.80%) 0.000001819 - 2.765583970
207 RY*(1)H12 s(98.42%)p0.02(1.58%) 0.000907064 - 0.874548333
208 RY*(2)H12 s(7.88%)p11.70(92.12%) 0.000141174 - 2.109514080
209 RY*(3)H12 s(19.34%)p4.17(80.66%) 0.000109591 - 2.046528323
210 RY*(4)H12 s(57.76%)p0.73(42.24%) 0.000081925 - 2.464030771
211 RY*(5)H12 s(16.63%)p5.01(83.37%) 0.000028855 - 2.352652319
212 RY*(1)H13 s(98.46%)p0.02(1.54%) 0.000791108 - 0.946398252
213 RY*(2)H13 s(16.03%)p5.24(83.97%) 0.000137770 - 2.097393712
214 RY*(3)H13 s(6.94%)p13.41(93.06%) 0.000100569 - 2.008703561
215 RY*(4)H13 s(63.96%)p0.56(36.04%) 0.000079654 - 2.462871936
216 RY*(5)H13 s(14.63%)p5.83(85.37%) 0.000031898 - 2.363426080
217 RY*(1)H14 s(97.87%)p0.02(2.13%) 0.000699949 - 0.873865798
218 RY*(2)H14 s(0.01%)p99.99(99.99%) 0.000118489 - 1.998643545
219 RY*(3)H14 s(12.24%)p7.17(87.76%) 0.000128065 - 2.092537654
220 RY*(4)H14 s(84.53%)p0.18(15.47%) 0.000073229 - 2.292656047
221 RY*(5)H14 s(5.37%)p17.61(94.63%) 0.000041226 - 2.598955161
222 RY*(1)O15 s(0.00%)p1.00(97.27%)d0.03(2.73%) 0.003251914 - 0.676473142
223 RY*(2)O15 s(0.64%)p99.99(91.63%)d12.17(7.73%) 0.002176611 - 0.908385636
224 RY*(3)O15 s(3.22%)p27.71(89.27%)d2.33(7.51%) 0.000420485 - 0.510026904
225 RY*(4)O15 s(5.52%)p1.91(10.53%)d15.22(83.95%) 0.000214704 - 1.809514158
226 RY*(5)O15 s(3.79%)p4.01(15.19%)d21.40(81.02%) 0.000124005 - 2.071640613
227 RY*(6)O15 s(2.79%)p12.22(34.08%)d22.64(63.13%) 0.000120587 - 1.678778544
228 RY*(7)O15 s(11.49%)p1.12(12.85%)d6.58(75.65%) 0.000078040 - 2.013991963
229 RY*(8)O15 s(11.43%)p4.04(46.15%)d3.71(42.42%) 0.000052267 - 2.284149090
230 RY*(9)O15 s(15.98%)p1.75(27.90%)d3.51(56.12%) 0.000055177 - 1.532275927
231 RY*(10)O15 s(6.97%)p7.15(49.84%)d6.19(43.18%) 0.000022998 - 3.334710516
232 RY*(11)O15 s(3.36%)p23.05(77.51%)d5.69(19.12%) 0.000014985 - 1.817781051
233 RY*(12)O15 s(55.18%)p0.28(15.41%)d0.53(29.41%) 0.000014457 - 2.212896929
234 RY*(13)O15 s(99.94%)p0.00(0.05%)d0.00(0.02%) 0.000000015 - 49.586649189
235 RY*(14)O15 s(0.02%)p44.67(0.83%)d99.99(99.15%) 0.000000338 - 6.709164726
236 RY*(15)O15 s(1.19%)p79.94(94.81%)d3.38(4.00%) 0.000000630 - 4.686919408
237 RY*(16)O15 s(2.86%)p5.43(15.55%)d28.50(81.59%) 0.000003181 - 5.384089133
238 RY*(17)O15 s(0.73%)p99.99(97.43%)d2.51(1.84%) 0.000002219 - 4.948703572
239 RY*(18)O15 s(1.65%)p9.49(15.67%)d50.06(82.68%) 0.000000823 - 5.413816648
240 RY*(19)O15 s(60.37%)p0.37(22.54%)d0.28(17.09%) 0.000001843 - 2.081545251
241 RY*(20)O15 s(0.08%)p7.25(0.60%)d99.99(99.32%) 0.000000130 - 6.712657781
242 RY*(21)O15 s(12.20%)p6.95(84.77%)d0.25(3.03%) 0.000000381 - 4.905435818
243 RY*(22)O15 s(0.66%)p1.26(0.83%)d99.99(98.52%) 0.000000874 - 6.796471422
244 RY*(1)H16 s(4.64%)p20.56(95.36%) 0.000884773 - 2.016001194
245 RY*(2)H16 s(81.96%)p0.22(18.04%) 0.000762216 - 1.665781489
246 RY*(3)H16 s(56.56%)p0.77(43.44%) 0.000508438 - 1.580402899
247 RY*(4)H16 s(48.66%)p1.06(51.34%) 0.000288997 - 2.180938949
248 RY*(5)H16 s(8.21%)p11.18(91.79%) 0.000004076 - 2.643676396
249 RY*(1)H17 s(94.88%)p0.05(5.12%) 0.000939050 - 0.876172284
250 RY*(2)H17 s(47.89%)p1.09(52.11%) 0.000170101 - 2.100977223
251 RY*(3)H17 s(5.88%)p16.01(94.12%) 0.000141012 - 2.303898483
252 RY*(4)H17 s(46.45%)p1.15(53.55%) 0.000061585 - 2.195935127
253 RY*(5)H17 s(4.93%)p19.28(95.07%) 0.000022183 - 2.813514409
254 RY*(1)H18 s(97.17%)p0.03(2.83%) 0.001229797 - 0.967423999
255 RY*(2)H18 s(67.80%)p0.47(32.20%) 0.000158174 - 2.061578726
256 RY*(3)H18 s(3.84%)p25.04(96.16%) 0.000140824 - 2.325917601
257 RY*(4)H18 s(27.06%)p2.70(72.94%) 0.000078527 - 2.278212479
258 RY*(5)H18 s(4.16%)p23.04(95.84%) 0.000031839 - 2.657831906
259 RY*(1)H19 s(94.65%)p0.06(5.35%) 0.000834655 - 0.790002017
260 RY*(2)H19 s(60.16%)p0.66(39.84%) 0.000117442 - 2.063967773
261 RY*(3)H19 s(0.30%)p99.99(99.70%) 0.000089149 - 1.980167382
262 RY*(4)H19 s(41.12%)p1.43(58.88%) 0.000056333 - 2.157065964
263 RY*(5)H19 s(3.80%)p25.29(96.20%) 0.000016244 - 2.740744289
264 RY*(1)H20 s(95.72%)p0.04(4.28%) 0.000846632 - 0.790797593
265 RY*(2)H20 s(47.65%)p1.10(52.35%) 0.000140768 - 2.028298883
266 RY*(3)H20 s(2.75%)p35.36(97.25%) 0.000119028 - 2.023979021
267 RY*(4)H20 s(49.23%)p1.03(50.77%) 0.000066845 - 2.139369018
268 RY*(5)H20 s(4.67%)p20.41(95.33%) 0.000026218 - 2.791289214
269 RY*(1)H21 s(96.61%)p0.04(3.39%) 0.000873833 - 0.939019484
270 RY*(2)H21 s(68.54%)p0.46(31.46%) 0.000144083 - 2.016603520
271 RY*(3)H21 s(1.81%)p54.25(98.19%) 0.000131842 - 2.096105186
272 RY*(4)H21 s(28.40%)p2.52(71.60%) 0.000080994 - 2.054475419
273 RY*(5)H21 s(4.66%)p20.44(95.34%) 0.000034298 - 2.656636401

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 573, 574 1.989140888 - -0.597139436
2 BD(1)C1-H19 575, 576 1.987760178 - -0.484545134
3 BD(1)C1-H20 577, 578 1.988872608 - -0.487858472
4 BD(1)C1-H21 579, 580 1.988452291 - -0.482369358
5 BD(1)C2-C3 581, 582 1.970377348 - -0.593721737
6 BD(1)C2-H17 583, 584 1.974364203 - -0.481495005
7 BD(1)C2-H18 585, 586 1.976262262 - -0.476244245
8 BD(1)C3-C4 587, 588 1.976446278 - -0.594919894
9 BD(1)C3-C11 589, 590 1.982343060 - -0.607939458
10 BD(1)C3-O15 591, 592 1.989796512 - -0.814013624
11 BD(1)C4-C5 593, 594 1.989504383 - -0.606339189
12 BD(1)C4-H9 595, 596 1.973136252 - -0.485062239
13 BD(1)C4-H10 597, 598 1.976890586 - -0.480826840
14 BD(1)C5-H6 599, 600 1.987829024 - -0.495742879
15 BD(1)C5-H7 601, 602 1.988694960 - -0.499784451
16 BD(1)C5-H8 603, 604 1.989095160 - -0.500299386
17 BD(1)C11-H12 605, 606 1.987323290 - -0.501139618
18 BD(1)C11-H13 607, 608 1.987594145 - -0.497328801
19 BD(1)C11-H14 609, 610 1.983071587 - -0.499344296
20 BD(1)O15-H16 611, 612 1.987543939 - -0.707720141
21 CR(1)C1 613 1.999362806 - -10.009015377
22 CR(1)C2 614 1.999187976 - -10.017527428
23 CR(1)C3 615 1.999076895 - -10.097689057
24 CR(1)C4 616 1.999189175 - -10.021754633
25 CR(1)C5 617 1.999362410 - -10.022401027
26 CR(1)C11 618 1.999256945 - -10.013199918
27 CR(1)O15 619 1.999769815 - -18.899184545
28 LP(1)O15 620 1.979115805 - -0.601682757
29 LP(2)O15 621 1.959432806 - -0.294913304
30 RY*(1)C1 622 0.002716584 - 0.736199338
31 RY*(2)C1 623 0.001053216 - 0.923705192
32 RY*(3)C1 624 0.000499033 - 1.633803443
33 RY*(4)C1 625 0.000282128 - 1.063356083
34 RY*(5)C1 626 0.000174117 - 0.949514592
35 RY*(6)C1 627 0.000104902 - 1.343214211
36 RY*(7)C1 628 0.000077557 - 0.769312209
37 RY*(8)C1 629 0.000047549 - 1.527733356
38 RY*(9)C1 630 0.000004604 - 2.944576805
39 RY*(10)C1 631 0.000010982 - 0.467848021
40 RY*(11)C1 632 0.000010414 - 1.151732441
41 RY*(12)C1 633 0.000003587 - 3.117637893
42 RY*(13)C1 634 0.000002848 - 2.173085178
43 RY*(14)C1 635 0.000003172 - 2.763595512
44 RY*(15)C1 636 0.000010483 - 1.054120849
45 RY*(16)C1 637 0.000001821 - 3.182526539
46 RY*(17)C1 638 0.000011421 - 1.384418471
47 RY*(18)C1 639 0.000001455 - 3.340658282
48 RY*(19)C1 640 0.000000039 - 23.086784552
49 RY*(20)C1 641 0.000004377 - 2.518850447
50 RY*(21)C1 642 0.000007531 - 1.986921503
51 RY*(22)C1 643 0.000007089 - 2.596171044
52 RY*(1)C2 644 0.005128934 - 0.781651568
53 RY*(2)C2 645 0.002789417 - 0.939130146
54 RY*(3)C2 646 0.001123829 - 1.097084993
55 RY*(4)C2 647 0.000932885 - 1.276712176
56 RY*(5)C2 648 0.000686617 - 1.141527714
57 RY*(6)C2 649 0.000490787 - 1.498043200
58 RY*(7)C2 650 0.000386881 - 1.068197847
59 RY*(8)C2 651 0.000234754 - 1.178325820
60 RY*(9)C2 652 0.000189387 - 2.116613428
61 RY*(10)C2 653 0.000114751 - 2.634853866
62 RY*(11)C2 654 0.000045324 - 1.304938951
63 RY*(12)C2 655 0.000031475 - 1.679361041
64 RY*(13)C2 656 0.000027206 - 1.321708994
65 RY*(14)C2 657 0.000014708 - 2.953024342
66 RY*(15)C2 658 0.000014846 - 1.819304090
67 RY*(16)C2 659 0.000000776 - 3.277978462
68 RY*(17)C2 660 0.000001017 - 1.145416125
69 RY*(18)C2 661 0.000001067 - 3.440461295
70 RY*(19)C2 662 0.000000577 - 2.348407533
71 RY*(20)C2 663 0.000004859 - 3.085274608
72 RY*(21)C2 664 0.000000083 - 22.914502713
73 RY*(22)C2 665 0.000006245 - 3.528308671
74 RY*(1)C3 666 0.006686124 - 0.924329518
75 RY*(2)C3 667 0.003698742 - 0.980251050
76 RY*(3)C3 668 0.003255214 - 0.955667050
77 RY*(4)C3 669 0.001761566 - 1.517873794
78 RY*(5)C3 670 0.001425734 - 1.557692021
79 RY*(6)C3 671 0.001206441 - 1.263977008
80 RY*(7)C3 672 0.000811168 - 2.638002192
81 RY*(8)C3 673 0.000600683 - 3.318792815
82 RY*(9)C3 674 0.000392992 - 1.158593404
83 RY*(10)C3 675 0.000242748 - 2.081986121
84 RY*(11)C3 676 0.000237291 - 2.170816490
85 RY*(12)C3 677 0.000124405 - 1.794636728
86 RY*(13)C3 678 0.000079002 - 3.103857377
87 RY*(14)C3 679 0.000054335 - 2.118954465
88 RY*(15)C3 680 0.000038148 - 2.141189114
89 RY*(16)C3 681 0.000030114 - 2.134293819
90 RY*(17)C3 682 0.000014833 - 3.111405133
91 RY*(18)C3 683 0.000016564 - 1.853462496
92 RY*(19)C3 684 0.000000746 - 21.579756361
93 RY*(20)C3 685 0.000008144 - 2.935910617
94 RY*(21)C3 686 0.000001855 - 2.518985730
95 RY*(22)C3 687 0.000000959 - 3.042985327
96 RY*(1)C4 688 0.004394712 - 0.790575095
97 RY*(2)C4 689 0.002804914 - 0.960039759
98 RY*(3)C4 690 0.001246529 - 0.896698554
99 RY*(4)C4 691 0.001033482 - 1.375554629
100 RY*(5)C4 692 0.000749842 - 1.083030580
101 RY*(6)C4 693 0.000600145 - 1.341872075
102 RY*(7)C4 694 0.000363288 - 1.127439387
103 RY*(8)C4 695 0.000200003 - 1.683074878
104 RY*(9)C4 696 0.000138799 - 2.170169731
105 RY*(10)C4 697 0.000082976 - 2.314432175
106 RY*(11)C4 698 0.000042889 - 1.194580488
107 RY*(12)C4 699 0.000035999 - 1.944511848
108 RY*(13)C4 700 0.000020569 - 2.412544260
109 RY*(14)C4 701 0.000011471 - 1.823915434
110 RY*(15)C4 702 0.000002883 - 2.599195776
111 RY*(16)C4 703 0.000007709 - 0.960701911
112 RY*(17)C4 704 0.000000567 - 3.299891539
113 RY*(18)C4 705 0.000002344 - 3.142918060
114 RY*(19)C4 706 0.000004620 - 1.503455212
115 RY*(20)C4 707 0.000004944 - 3.276908900
116 RY*(21)C4 708 0.000000246 - 23.105693577
117 RY*(22)C4 709 0.000002555 - 3.395862221
118 RY*(1)C5 710 0.003545201 - 0.693360681
119 RY*(2)C5 711 0.000910990 - 0.981559622
120 RY*(3)C5 712 0.000536854 - 1.385418723
121 RY*(4)C5 713 0.000311845 - 1.347777907
122 RY*(5)C5 714 0.000206599 - 0.771870880
123 RY*(6)C5 715 0.000109602 - 0.973382311
124 RY*(7)C5 716 0.000117949 - 1.117429915
125 RY*(8)C5 717 0.000043791 - 1.236147235
126 RY*(9)C5 718 0.000045818 - 0.724785992
127 RY*(10)C5 719 0.000028756 - 1.485033825
128 RY*(11)C5 720 0.000001391 - 0.806967116
129 RY*(12)C5 721 0.000001646 - 3.011836152
130 RY*(13)C5 722 0.000006544 - 1.925808572
131 RY*(14)C5 723 0.000004825 - 2.798054279
132 RY*(15)C5 724 0.000004557 - 2.948199437
133 RY*(16)C5 725 0.000001857 - 3.064438622
134 RY*(17)C5 726 0.000001901 - 1.806356462
135 RY*(18)C5 727 0.000003000 - 2.766259052
136 RY*(19)C5 728 0.000004571 - 1.372363061
137 RY*(20)C5 729 0.000003521 - 2.837109464
138 RY*(21)C5 730 0.000000133 - 23.254163614
139 RY*(22)C5 731 0.000003086 - 3.111062993
140 RY*(1)H6 732 0.000807878 - 0.800657508
141 RY*(2)H6 733 0.000109465 - 2.039958760
142 RY*(3)H6 734 0.000106157 - 1.981335810
143 RY*(4)H6 735 0.000061288 - 2.156924000
144 RY*(5)H6 736 0.000021290 - 2.695107534
145 RY*(1)H7 737 0.001414969 - 0.770298814
146 RY*(2)H7 738 0.000145197 - 2.051683296
147 RY*(3)H7 739 0.000127493 - 2.031436378
148 RY*(4)H7 740 0.000078462 - 2.156287447
149 RY*(5)H7 741 0.000041018 - 2.653562048
150 RY*(1)H8 742 0.000880523 - 0.779714081
151 RY*(2)H8 743 0.000135001 - 2.008578773
152 RY*(3)H8 744 0.000113956 - 2.008510030
153 RY*(4)H8 745 0.000065391 - 2.109352750
154 RY*(5)H8 746 0.000032629 - 2.803977840
155 RY*(1)H9 747 0.001152717 - 0.861845230
156 RY*(2)H9 748 0.000173767 - 2.091142632
157 RY*(3)H9 749 0.000142634 - 2.285994046
158 RY*(4)H9 750 0.000056888 - 2.185668630
159 RY*(5)H9 751 0.000029542 - 2.845353814
160 RY*(1)H10 752 0.001310624 - 0.943943676
161 RY*(2)H10 753 0.000155509 - 2.044868346
162 RY*(3)H10 754 0.000141856 - 2.339338970
163 RY*(4)H10 755 0.000074313 - 2.221847491
164 RY*(5)H10 756 0.000031211 - 2.705026283
165 RY*(1)C11 757 0.002869574 - 0.735636111
166 RY*(2)C11 758 0.002423132 - 0.708180873
167 RY*(3)C11 759 0.001138662 - 0.845546972
168 RY*(4)C11 760 0.000531821 - 0.940321275
169 RY*(5)C11 761 0.000384585 - 0.774002930
170 RY*(6)C11 762 0.000277336 - 1.240646658
171 RY*(7)C11 763 0.000167395 - 1.310842206
172 RY*(8)C11 764 0.000126745 - 1.457173438
173 RY*(9)C11 765 0.000100463 - 1.400099840
174 RY*(10)C11 766 0.000042596 - 0.923649797
175 RY*(11)C11 767 0.000033847 - 1.039570994
176 RY*(12)C11 768 0.000025791 - 1.388294268
177 RY*(13)C11 769 0.000006293 - 1.898875592
178 RY*(14)C11 770 0.000013871 - 3.384461072
179 RY*(15)C11 771 0.000003062 - 2.915432789
180 RY*(16)C11 772 0.000000328 - 3.586576888
181 RY*(17)C11 773 0.000006216 - 3.206392188
182 RY*(18)C11 774 0.000000865 - 2.694262074
183 RY*(19)C11 775 0.000001657 - 1.611768667
184 RY*(20)C11 776 0.000002509 - 3.127024465
185 RY*(21)C11 777 0.000000174 - 23.194969681
186 RY*(22)C11 778 0.000001819 - 2.765583970
187 RY*(1)H12 779 0.000907064 - 0.874548333
188 RY*(2)H12 780 0.000141174 - 2.109514080
189 RY*(3)H12 781 0.000109591 - 2.046528323
190 RY*(4)H12 782 0.000081925 - 2.464030771
191 RY*(5)H12 783 0.000028855 - 2.352652319
192 RY*(1)H13 784 0.000791108 - 0.946398252
193 RY*(2)H13 785 0.000137770 - 2.097393712
194 RY*(3)H13 786 0.000100569 - 2.008703561
195 RY*(4)H13 787 0.000079654 - 2.462871936
196 RY*(5)H13 788 0.000031898 - 2.363426080
197 RY*(1)H14 789 0.000699949 - 0.873865798
198 RY*(2)H14 790 0.000118489 - 1.998643545
199 RY*(3)H14 791 0.000128065 - 2.092537654
200 RY*(4)H14 792 0.000073229 - 2.292656047
201 RY*(5)H14 793 0.000041226 - 2.598955161
202 RY*(1)O15 794 0.003251914 - 0.676473142
203 RY*(2)O15 795 0.002176611 - 0.908385636
204 RY*(3)O15 796 0.000420485 - 0.510026904
205 RY*(4)O15 797 0.000214704 - 1.809514158
206 RY*(5)O15 798 0.000124005 - 2.071640613
207 RY*(6)O15 799 0.000120587 - 1.678778544
208 RY*(7)O15 800 0.000078040 - 2.013991963
209 RY*(8)O15 801 0.000052267 - 2.284149090
210 RY*(9)O15 802 0.000055177 - 1.532275927
211 RY*(10)O15 803 0.000022998 - 3.334710516
212 RY*(11)O15 804 0.000014985 - 1.817781051
213 RY*(12)O15 805 0.000014457 - 2.212896929
214 RY*(13)O15 806 0.000000015 - 49.586649189
215 RY*(14)O15 807 0.000000338 - 6.709164726
216 RY*(15)O15 808 0.000000630 - 4.686919408
217 RY*(16)O15 809 0.000003181 - 5.384089133
218 RY*(17)O15 810 0.000002219 - 4.948703572
219 RY*(18)O15 811 0.000000823 - 5.413816648
220 RY*(19)O15 812 0.000001843 - 2.081545251
221 RY*(20)O15 813 0.000000130 - 6.712657781
222 RY*(21)O15 814 0.000000381 - 4.905435818
223 RY*(22)O15 815 0.000000874 - 6.796471422
224 RY*(1)H16 816 0.000884773 - 2.016001194
225 RY*(2)H16 817 0.000762216 - 1.665781489
226 RY*(3)H16 818 0.000508438 - 1.580402899
227 RY*(4)H16 819 0.000288997 - 2.180938949
228 RY*(5)H16 820 0.000004076 - 2.643676396
229 RY*(1)H17 821 0.000939050 - 0.876172284
230 RY*(2)H17 822 0.000170101 - 2.100977223
231 RY*(3)H17 823 0.000141012 - 2.303898483
232 RY*(4)H17 824 0.000061585 - 2.195935127
233 RY*(5)H17 825 0.000022183 - 2.813514409
234 RY*(1)H18 826 0.001229797 - 0.967423999
235 RY*(2)H18 827 0.000158174 - 2.061578726
236 RY*(3)H18 828 0.000140824 - 2.325917601
237 RY*(4)H18 829 0.000078527 - 2.278212479
238 RY*(5)H18 830 0.000031839 - 2.657831906
239 RY*(1)H19 831 0.000834655 - 0.790002017
240 RY*(2)H19 832 0.000117442 - 2.063967773
241 RY*(3)H19 833 0.000089149 - 1.980167382
242 RY*(4)H19 834 0.000056333 - 2.157065964
243 RY*(5)H19 835 0.000016244 - 2.740744289
244 RY*(1)H20 836 0.000846632 - 0.790797593
245 RY*(2)H20 837 0.000140768 - 2.028298883
246 RY*(3)H20 838 0.000119028 - 2.023979021
247 RY*(4)H20 839 0.000066845 - 2.139369018
248 RY*(5)H20 840 0.000026218 - 2.791289214
249 RY*(1)H21 841 0.000873833 - 0.939019484
250 RY*(2)H21 842 0.000144083 - 2.016603520
251 RY*(3)H21 843 0.000131842 - 2.096105186
252 RY*(4)H21 844 0.000080994 - 2.054475419
253 RY*(5)H21 845 0.000034298 - 2.656636401
254 BD*(1)C1-C2 0.007568432 - 0.395535089
255 BD*(1)C1-H19 0.005273291 - 0.411111244
256 BD*(1)C1-H20 0.008516586 - 0.409539769
257 BD*(1)C1-H21 0.008232100 - 0.421179094
258 BD*(1)C2-C3 0.032163519 - 0.383289521
259 BD*(1)C2-H17 0.013107803 - 0.405580867
260 BD*(1)C2-H18 0.015156678 - 0.411301078
261 BD*(1)C3-C4 0.039558250 - 0.375381852
262 BD*(1)C3-C11 0.034752844 - 0.372234434
263 BD*(1)C3-O15 0.046528527 - 0.274131163
264 BD*(1)C4-C5 0.007686021 - 0.385554795
265 BD*(1)C4-H9 0.014783042 - 0.400583597
266 BD*(1)C4-H10 0.014843251 - 0.408114939
267 BD*(1)C5-H6 0.005635939 - 0.402112879
268 BD*(1)C5-H7 0.009815186 - 0.394489312
269 BD*(1)C5-H8 0.009099660 - 0.399794557
270 BD*(1)C11-H12 0.007204302 - 0.402894501
271 BD*(1)C11-H13 0.006565368 - 0.414722220
272 BD*(1)C11-H14 0.007044839 - 0.401487410
273 BD*(1)O15-H16 0.008019995 - 0.434079428

Quote

A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI