WebMO Job Summary

273859: C5H12O 2-pentanol, 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 C5H12O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -273.078756571 Hartree
Dipole Moment 1.5984 Debye
Server class (274803)
CPU time 256.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 7.2304018 0.24118024343
b 1.7265882 0.05759278307
c 1.5022484 0.05010961283

Partial Charges

Atom Symbol Charge
1 C -0.519603  
2 C 0.176385  
3 C -0.096543  
4 C -0.077043  
5 C -0.519542  
6 H 0.113531  
7 H 0.108862  
8 H 0.114447  
9 H 0.130343  
10 H 0.090189  
11 H 0.098419  
12 H 0.113086  
13 O -0.417914  
14 H 0.252896  
15 H 0.074841  
16 H 0.106036  
17 H 0.130627  
18 H 0.120981  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.12154
2 - 2 - -10.22164
3 - 2 - -10.16307
4 - 2 - -10.16161
5 - 2 - -10.1581
6 - 2 - -10.1534
7 - 2 - -1.02203
8 - 2 - -0.79781
9 - 2 - -0.75053
10 - 2 - -0.68516
11 - 2 - -0.60517
12 - 2 - -0.57693
13 - 2 - -0.52105
14 - 2 - -0.45136
15 - 2 - -0.44868
16 - 2 - -0.44425
17 - 2 - -0.40164
18 - 2 - -0.39745
19 - 2 - -0.38054
20 - 2 - -0.37357
21 - 2 - -0.35245
22 - 2 - -0.33572
23 - 2 - -0.32709
24 - 2 - -0.31725
25 - 2 - -0.27783
26 - 0 - -0.00168
27 - 0 - 0.01667
28 - 0 - 0.02335
29 - 0 - 0.0298
30 - 0 - 0.04263
31 - 0 - 0.04746
32 - 0 - 0.05681
33 - 0 - 0.06075
34 - 0 - 0.06944
35 - 0 - 0.07401
36 - 0 - 0.08336
37 - 0 - 0.09331
38 - 0 - 0.09839
39 - 0 - 0.10915
40 - 0 - 0.11443
41 - 0 - 0.12585
42 - 0 - 0.15309
43 - 0 - 0.15663
44 - 0 - 0.16371
45 - 0 - 0.17216
46 - 0 - 0.17511
47 - 0 - 0.18231
48 - 0 - 0.18478
49 - 0 - 0.19043
50 - 0 - 0.20034
51 - 0 - 0.20704
52 - 0 - 0.21231
53 - 0 - 0.21719
54 - 0 - 0.22829
55 - 0 - 0.23798
56 - 0 - 0.24106
57 - 0 - 0.2502
58 - 0 - 0.26282
59 - 0 - 0.26791
60 - 0 - 0.27475
61 - 0 - 0.28285
62 - 0 - 0.29171
63 - 0 - 0.29595
64 - 0 - 0.31688
65 - 0 - 0.33997
66 - 0 - 0.35682
67 - 0 - 0.39888
68 - 0 - 0.40597
69 - 0 - 0.43006
70 - 0 - 0.4312
71 - 0 - 0.44259
72 - 0 - 0.46706
73 - 0 - 0.49779
74 - 0 - 0.5112
75 - 0 - 0.51851
76 - 0 - 0.53375
77 - 0 - 0.54698
78 - 0 - 0.55499
79 - 0 - 0.56192
80 - 0 - 0.58736
81 - 0 - 0.58992
82 - 0 - 0.60849
83 - 0 - 0.61549
84 - 0 - 0.62758
85 - 0 - 0.63097
86 - 0 - 0.64697
87 - 0 - 0.66297
88 - 0 - 0.67884
89 - 0 - 0.68191
90 - 0 - 0.69926
91 - 0 - 0.71219
92 - 0 - 0.72312
93 - 0 - 0.73333
94 - 0 - 0.74011
95 - 0 - 0.74731
96 - 0 - 0.77846
97 - 0 - 0.8625
98 - 0 - 0.87872
99 - 0 - 0.88806
100 - 0 - 0.89796
101 - 0 - 0.92702
102 - 0 - 0.93711
103 - 0 - 0.95621
104 - 0 - 0.96442
105 - 0 - 0.9937
106 - 0 - 1.03176
107 - 0 - 1.04297
108 - 0 - 1.07118
109 - 0 - 1.08201
110 - 0 - 1.08943
111 - 0 - 1.11735
112 - 0 - 1.14439
113 - 0 - 1.17014
114 - 0 - 1.20299
115 - 0 - 1.22575
116 - 0 - 1.24742
117 - 0 - 1.25527
118 - 0 - 1.27192
119 - 0 - 1.28276
120 - 0 - 1.3009
121 - 0 - 1.3341
122 - 0 - 1.35435
123 - 0 - 1.38849
124 - 0 - 1.41622
125 - 0 - 1.42677
126 - 0 - 1.45845
127 - 0 - 1.47489
128 - 0 - 1.48108
129 - 0 - 1.50328
130 - 0 - 1.55346
131 - 0 - 1.64084
132 - 0 - 1.68435
133 - 0 - 1.7133
134 - 0 - 1.73725
135 - 0 - 1.73864
136 - 0 - 1.78211
137 - 0 - 1.79211
138 - 0 - 1.8332
139 - 0 - 1.85224
140 - 0 - 1.88382
141 - 0 - 1.91723
142 - 0 - 1.98104
143 - 0 - 2.0245
144 - 0 - 2.05115
145 - 0 - 2.10067
146 - 0 - 2.14569
147 - 0 - 2.1522
148 - 0 - 2.16251
149 - 0 - 2.1773
150 - 0 - 2.21554
151 - 0 - 2.22922
152 - 0 - 2.24015
153 - 0 - 2.2844
154 - 0 - 2.29991
155 - 0 - 2.317
156 - 0 - 2.3387
157 - 0 - 2.34945
158 - 0 - 2.35268
159 - 0 - 2.37134
160 - 0 - 2.38973
161 - 0 - 2.43474
162 - 0 - 2.44606
163 - 0 - 2.45826
164 - 0 - 2.47425
165 - 0 - 2.49938
166 - 0 - 2.50113
167 - 0 - 2.59189
168 - 0 - 2.6299
169 - 0 - 2.64959
170 - 0 - 2.6742
171 - 0 - 2.69172
172 - 0 - 2.69618
173 - 0 - 2.71831
174 - 0 - 2.73322
175 - 0 - 2.79346
176 - 0 - 2.82898
177 - 0 - 2.84789
178 - 0 - 2.89419
179 - 0 - 2.91452
180 - 0 - 2.97177
181 - 0 - 3.01657
182 - 0 - 3.09028
183 - 0 - 3.22345
184 - 0 - 3.23708
185 - 0 - 3.25532
186 - 0 - 3.28148
187 - 0 - 3.28983
188 - 0 - 3.3187
189 - 0 - 3.33662
190 - 0 - 3.38686
191 - 0 - 3.40701
192 - 0 - 3.4283
193 - 0 - 3.46281
194 - 0 - 3.47514
195 - 0 - 3.47964
196 - 0 - 3.50575
197 - 0 - 3.5367
198 - 0 - 3.57077
199 - 0 - 3.57967
200 - 0 - 3.59268
201 - 0 - 3.61543
202 - 0 - 3.6348
203 - 0 - 3.65082
204 - 0 - 3.65607
205 - 0 - 3.6868
206 - 0 - 3.68929
207 - 0 - 3.74673
208 - 0 - 3.9212
209 - 0 - 3.93245
210 - 0 - 4.02861
211 - 0 - 4.21551
212 - 0 - 4.22793
213 - 0 - 4.23475
214 - 0 - 4.25246
215 - 0 - 4.26544
216 - 0 - 4.30635
217 - 0 - 4.35035
218 - 0 - 4.42552
219 - 0 - 4.54855
220 - 0 - 4.58863
221 - 0 - 5.09227
222 - 0 - 5.42123
223 - 0 - 5.80291
224 - 0 - 6.91153
225 - 0 - 7.02029
226 - 0 - 7.06913
227 - 0 - 7.1887
228 - 0 - 7.34679
229 - 0 - 23.86408
230 - 0 - 23.91518
231 - 0 - 23.95841
232 - 0 - 24.04452
233 - 0 - 24.06596
234 - 0 - 49.98172
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.59217  
2 C 0.12277  
3 C -0.39378  
4 C -0.38588  
5 C -0.56810  
6 H 0.19864  
7 H 0.18862  
8 H 0.19232  
9 H 0.20663  
10 H 0.18362  
11 H 0.19370  
12 H 0.19766  
13 O -0.75387  
14 H 0.45819  
15 H 0.15315  
16 H 0.19291  
17 H 0.20282  
18 H 0.20275  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999326028 - -10.020574538
2 C1 Val(2S) 1.092566540 - -0.253740823
3 C1 Ryd(3S) 0.001323190 - 0.603858187
4 C1 Ryd(4S) 0.000278362 - 0.871696331
5 C1 Ryd(5S) 0.000001883 - 23.339108085
6 C1 Val(2p) 1.128653803 - -0.092846249
7 C1 Ryd(4p) 0.001968387 - 0.583791243
8 C1 Ryd(3p) 0.000399673 - 0.244862475
9 C1 Ryd(5p) 0.000056193 - 3.211182956
10 C1 Val(2p) 1.155636681 - -0.094587573
11 C1 Ryd(4p) 0.002561304 - 0.539160507
12 C1 Ryd(3p) 0.000183699 - 0.219597990
13 C1 Ryd(5p) 0.000057239 - 3.223349710
14 C1 Val(2p) 1.203015976 - -0.093888721
15 C1 Ryd(4p) 0.000575838 - 0.546474865
16 C1 Ryd(3p) 0.000171650 - 0.249029708
17 C1 Ryd(5p) 0.000030149 - 3.189631116
18 C1 Ryd(3d) 0.001156022 - 1.776323132
19 C1 Ryd(4d) 0.000108270 - 3.090382772
20 C1 Ryd(3d) 0.000498568 - 1.585868715
21 C1 Ryd(4d) 0.000063497 - 2.872894023
22 C1 Ryd(3d) 0.000943063 - 1.635033680
23 C1 Ryd(4d) 0.000063700 - 2.928965848
24 C1 Ryd(3d) 0.000751665 - 1.681586156
25 C1 Ryd(4d) 0.000153059 - 3.010026274
26 C1 Ryd(3d) 0.001577279 - 1.784850376
27 C1 Ryd(4d) 0.000047675 - 3.127087293
28 C2 Cor(1S) 1.999171343 - -10.094852907
29 C2 Val(2S) 0.947679675 - -0.221016252
30 C2 Ryd(3S) 0.003375588 - 0.843492027
31 C2 Ryd(4S) 0.000707838 - 0.913790519
32 C2 Ryd(5S) 0.000008470 - 23.098866777
33 C2 Val(2p) 1.040364472 - -0.086615657
34 C2 Ryd(4p) 0.002028322 - 0.819670772
35 C2 Ryd(3p) 0.000801908 - 0.479444626
36 C2 Ryd(5p) 0.000158459 - 2.875182909
37 C2 Val(2p) 0.788868301 - -0.072127320
38 C2 Ryd(4p) 0.004048240 - 0.743221196
39 C2 Ryd(3p) 0.000678902 - 0.445624989
40 C2 Ryd(5p) 0.000192475 - 2.959345335
41 C2 Val(2p) 1.077312036 - -0.085784579
42 C2 Ryd(4p) 0.002953393 - 0.810848032
43 C2 Ryd(3p) 0.000381287 - 0.375328854
44 C2 Ryd(5p) 0.000222309 - 3.012409985
45 C2 Ryd(3d) 0.001378570 - 1.885694392
46 C2 Ryd(4d) 0.000207124 - 3.120041667
47 C2 Ryd(3d) 0.000585186 - 1.803111745
48 C2 Ryd(4d) 0.000329835 - 2.890579547
49 C2 Ryd(3d) 0.001554667 - 1.863293040
50 C2 Ryd(4d) 0.000552946 - 2.923069262
51 C2 Ryd(3d) 0.001074771 - 1.856364612
52 C2 Ryd(4d) 0.000371788 - 3.113972264
53 C2 Ryd(3d) 0.002152936 - 1.897841300
54 C2 Ryd(4d) 0.000067740 - 3.106550626
55 C3 Cor(1S) 1.999227774 - -10.018387584
56 C3 Val(2S) 1.024565125 - -0.220877564
57 C3 Ryd(4S) 0.003457176 - 0.873599509
58 C3 Ryd(3S) 0.000745474 - 0.800284819
59 C3 Ryd(5S) 0.000001674 - 23.297219255
60 C3 Val(2p) 1.030090168 - -0.073831602
61 C3 Ryd(4p) 0.002658153 - 0.677167700
62 C3 Ryd(3p) 0.000618360 - 0.569560392
63 C3 Ryd(5p) 0.000124745 - 3.274074847
64 C3 Val(2p) 1.140883363 - -0.080573324
65 C3 Ryd(4p) 0.003517560 - 0.627028676
66 C3 Ryd(3p) 0.000328886 - 0.332970136
67 C3 Ryd(5p) 0.000103737 - 3.288725449
68 C3 Val(2p) 1.179064674 - -0.080035552
69 C3 Ryd(4p) 0.002486899 - 0.648117480
70 C3 Ryd(3p) 0.000317972 - 0.312629948
71 C3 Ryd(5p) 0.000057665 - 3.278233828
72 C3 Ryd(3d) 0.000792853 - 1.674456862
73 C3 Ryd(4d) 0.000174127 - 3.301522218
74 C3 Ryd(3d) 0.000477692 - 1.582887925
75 C3 Ryd(4d) 0.000249094 - 3.047069708
76 C3 Ryd(3d) 0.000798712 - 1.584687632
77 C3 Ryd(4d) 0.000179370 - 3.066140128
78 C3 Ryd(3d) 0.000873956 - 1.663925141
79 C3 Ryd(4d) 0.000471988 - 3.360197647
80 C3 Ryd(3d) 0.001401020 - 1.698981988
81 C3 Ryd(4d) 0.000112651 - 3.365053685
82 C4 Cor(1S) 1.999313633 - -10.018033889
83 C4 Val(2S) 1.025277044 - -0.221000044
84 C4 Ryd(3S) 0.002546018 - 0.736206051
85 C4 Ryd(4S) 0.000574301 - 0.892587846
86 C4 Ryd(5S) 0.000001271 - 23.261903392
87 C4 Val(2p) 1.028881792 - -0.067420973
88 C4 Ryd(4p) 0.002358423 - 0.651285708
89 C4 Ryd(3p) 0.000724645 - 0.404517083
90 C4 Ryd(5p) 0.000168961 - 3.227233152
91 C4 Val(2p) 1.150708917 - -0.074352661
92 C4 Ryd(4p) 0.001555798 - 0.567619009
93 C4 Ryd(3p) 0.000222169 - 0.298377633
94 C4 Ryd(5p) 0.000093395 - 3.249992655
95 C4 Val(2p) 1.165856794 - -0.072638781
96 C4 Ryd(4p) 0.002127032 - 0.620892785
97 C4 Ryd(3p) 0.000249237 - 0.289613403
98 C4 Ryd(5p) 0.000068606 - 3.258807552
99 C4 Ryd(3d) 0.000835298 - 1.849906134
100 C4 Ryd(4d) 0.000095373 - 3.111402922
101 C4 Ryd(3d) 0.000367860 - 1.771775780
102 C4 Ryd(4d) 0.000204748 - 2.869666043
103 C4 Ryd(3d) 0.000793527 - 1.772654243
104 C4 Ryd(4d) 0.000245741 - 2.869594882
105 C4 Ryd(3d) 0.000762130 - 1.855213165
106 C4 Ryd(4d) 0.000290934 - 3.135864815
107 C4 Ryd(3d) 0.001486416 - 1.887548706
108 C4 Ryd(4d) 0.000065108 - 3.165391784
109 C5 Cor(1S) 1.999375844 - -10.012484770
110 C5 Val(2S) 1.084857242 - -0.241108010
111 C5 Ryd(3S) 0.000891171 - 0.583152458
112 C5 Ryd(4S) 0.000307302 - 0.874724012
113 C5 Ryd(5S) 0.000000788 - 23.340605880
114 C5 Val(2p) 1.104568516 - -0.077937907
115 C5 Ryd(4p) 0.001742525 - 0.564065190
116 C5 Ryd(3p) 0.000436751 - 0.234305331
117 C5 Ryd(5p) 0.000075006 - 3.194549615
118 C5 Val(2p) 1.181379184 - -0.078949969
119 C5 Ryd(4p) 0.001292742 - 0.557167407
120 C5 Ryd(3p) 0.000102217 - 0.250548238
121 C5 Ryd(5p) 0.000033898 - 3.216655222
122 C5 Val(2p) 1.187259250 - -0.080010460
123 C5 Ryd(4p) 0.000847460 - 0.541915845
124 C5 Ryd(3p) 0.000099692 - 0.243502540
125 C5 Ryd(5p) 0.000028335 - 3.188033034
126 C5 Ryd(3d) 0.000949645 - 1.909115884
127 C5 Ryd(4d) 0.000070273 - 2.895701225
128 C5 Ryd(3d) 0.000451369 - 1.784165938
129 C5 Ryd(4d) 0.000084900 - 2.751969797
130 C5 Ryd(3d) 0.000614599 - 1.752271939
131 C5 Ryd(4d) 0.000024628 - 2.723380100
132 C5 Ryd(3d) 0.000939326 - 1.895441411
133 C5 Ryd(4d) 0.000048557 - 2.892156738
134 C5 Ryd(3d) 0.001590774 - 1.971728247
135 C5 Ryd(4d) 0.000024576 - 2.976187720
136 H6 Val(1S) 0.800270112 - 0.043713160
137 H6 Ryd(2S) 0.000523153 - 0.611772506
138 H6 Ryd(3S) 0.000096268 - 2.177224486
139 H6 Ryd(2p) 0.000207245 - 2.547383100
140 H6 Ryd(2p) 0.000137284 - 2.268165968
141 H6 Ryd(2p) 0.000121080 - 2.057619490
142 H7 Val(1S) 0.809779224 - 0.038197278
143 H7 Ryd(2S) 0.001002383 - 0.697295081
144 H7 Ryd(3S) 0.000103518 - 2.118466242
145 H7 Ryd(2p) 0.000135794 - 2.089262419
146 H7 Ryd(2p) 0.000238739 - 2.694548435
147 H7 Ryd(2p) 0.000123234 - 2.071134231
148 H8 Val(1S) 0.806113749 - 0.040869962
149 H8 Ryd(2S) 0.000969339 - 0.697726183
150 H8 Ryd(3S) 0.000099557 - 2.120411459
151 H8 Ryd(2p) 0.000130704 - 2.071050345
152 H8 Ryd(2p) 0.000109345 - 1.973028019
153 H8 Ryd(2p) 0.000254712 - 2.814303391
154 H9 Val(1S) 0.791408051 - 0.059212689
155 H9 Ryd(2S) 0.001236299 - 0.860768418
156 H9 Ryd(3S) 0.000134646 - 2.061584979
157 H9 Ryd(2p) 0.000183150 - 2.215377158
158 H9 Ryd(2p) 0.000281064 - 2.817202273
159 H9 Ryd(2p) 0.000129621 - 2.200376764
160 H10 Val(1S) 0.813891716 - 0.037761902
161 H10 Ryd(2S) 0.001756444 - 0.779769994
162 H10 Ryd(3S) 0.000128913 - 2.128495565
163 H10 Ryd(2p) 0.000156430 - 2.194330652
164 H10 Ryd(2p) 0.000124429 - 2.145539605
165 H10 Ryd(2p) 0.000321221 - 2.846785009
166 H11 Val(1S) 0.804543911 - 0.035933751
167 H11 Ryd(2S) 0.001022604 - 0.865604799
168 H11 Ryd(3S) 0.000157548 - 2.070504622
169 H11 Ryd(2p) 0.000156178 - 2.259939938
170 H11 Ryd(2p) 0.000289248 - 2.826749832
171 H11 Ryd(2p) 0.000130652 - 2.210071504
172 H12 Val(1S) 0.799859594 - 0.043068551
173 H12 Ryd(2S) 0.001731262 - 0.963817740
174 H12 Ryd(3S) 0.000161229 - 1.972039252
175 H12 Ryd(2p) 0.000149295 - 2.241232405
176 H12 Ryd(2p) 0.000121101 - 2.170661962
177 H12 Ryd(2p) 0.000319326 - 2.872254831
178 O13 Cor(1S) 1.999779875 - -18.912819057
179 O13 Val(2S) 1.683409618 - -0.897689383
180 O13 Ryd(3S) 0.000470858 - 1.269673627
181 O13 Ryd(4S) 0.000252711 - 1.980119710
182 O13 Ryd(5S) 0.000000138 - 49.455735374
183 O13 Val(2p) 1.654178017 - -0.282252657
184 O13 Ryd(3p) 0.002631173 - 0.785302736
185 O13 Ryd(4p) 0.000116336 - 1.009407409
186 O13 Ryd(5p) 0.000021544 - 5.309454432
187 O13 Val(2p) 1.553530628 - -0.288850818
188 O13 Ryd(3p) 0.002577081 - 0.547506549
189 O13 Ryd(4p) 0.000372028 - 0.851229936
190 O13 Ryd(5p) 0.000014618 - 5.215891867
191 O13 Val(2p) 1.848497470 - -0.297456556
192 O13 Ryd(3p) 0.002282709 - 0.573881591
193 O13 Ryd(4p) 0.000202659 - 0.913383743
194 O13 Ryd(5p) 0.000026458 - 5.033309690
195 O13 Ryd(3d) 0.001046321 - 2.309859526
196 O13 Ryd(4d) 0.000031408 - 7.037436500
197 O13 Ryd(3d) 0.001127490 - 2.120575971
198 O13 Ryd(4d) 0.000019961 - 6.883390860
199 O13 Ryd(3d) 0.001002087 - 2.240487373
200 O13 Ryd(4d) 0.000031316 - 7.018297887
201 O13 Ryd(3d) 0.000903869 - 2.335507057
202 O13 Ryd(4d) 0.000045438 - 7.080922199
203 O13 Ryd(3d) 0.001273325 - 2.124806748
204 O13 Ryd(4d) 0.000019898 - 6.893043050
205 H14 Val(1S) 0.537646199 - 0.119651020
206 H14 Ryd(2S) 0.000718064 - 0.551448755
207 H14 Ryd(3S) 0.000445874 - 2.177913468
208 H14 Ryd(2p) 0.000828535 - 2.477245781
209 H14 Ryd(2p) 0.000903025 - 1.992558308
210 H14 Ryd(2p) 0.001264662 - 1.807018778
211 H15 Val(1S) 0.844078858 - 0.012244096
212 H15 Ryd(2S) 0.001977867 - 0.783301349
213 H15 Ryd(3S) 0.000110907 - 2.174642560
214 H15 Ryd(2p) 0.000182665 - 2.205757981
215 H15 Ryd(2p) 0.000097021 - 2.207979090
216 H15 Ryd(2p) 0.000402268 - 2.917390050
217 H16 Val(1S) 0.805514193 - 0.024426528
218 H16 Ryd(2S) 0.000961567 - 0.692675706
219 H16 Ryd(3S) 0.000105775 - 2.069233433
220 H16 Ryd(2p) 0.000269103 - 2.683652405
221 H16 Ryd(2p) 0.000119593 - 2.138080709
222 H16 Ryd(2p) 0.000118933 - 2.025393994
223 H17 Val(1S) 0.795166669 - 0.036171491
224 H17 Ryd(2S) 0.001420016 - 0.835242309
225 H17 Ryd(3S) 0.000089522 - 1.962691281
226 H17 Ryd(2p) 0.000125693 - 2.057200851
227 H17 Ryd(2p) 0.000112735 - 2.015260470
228 H17 Ryd(2p) 0.000265654 - 2.791605153
229 H18 Val(1S) 0.795762791 - 0.029763053
230 H18 Ryd(2S) 0.000892042 - 0.793927967
231 H18 Ryd(3S) 0.000101371 - 1.997342789
232 H18 Ryd(2p) 0.000124030 - 2.060865763
233 H18 Ryd(2p) 0.000229638 - 2.678924426
234 H18 Ryd(2p) 0.000139741 - 2.127516951

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(29.41%)p2.40(70.49%)d0.00(0.11%) 0.999672773 - -0.110542443
2 BD(1)C2(C1) 2s(28.99%)p2.45(70.94%)d0.00(0.08%) 1.010389682 - -0.121389695
3 BD(1)C1(H16) 1s(23.25%)p3.30(76.65%)d0.00(0.09%) 1.189050680 - -0.136222362
4 BD(1)H16(C1) 16s(99.97%)p0.00(0.03%) 0.805723629 - 0.025765193
5 BD(1)C1(H17) 1s(23.84%)p3.19(76.07%)d0.00(0.09%) 1.202805741 - -0.138438635
6 BD(1)H17(C1) 17s(99.97%)p0.00(0.03%) 0.795377780 - 0.038407556
7 BD(1)C1(H18) 1s(23.49%)p3.25(76.42%)d0.00(0.10%) 1.194849605 - -0.136323522
8 BD(1)H18(C1) 18s(99.97%)p0.00(0.03%) 0.795970252 - 0.031318343
9 BD(1)C2(C3) 2s(29.21%)p2.42(70.70%)d0.00(0.09%) 1.008861558 - -0.107999334
10 BD(1)C3(C2) 3s(27.69%)p2.61(72.22%)d0.00(0.09%) 0.992350041 - -0.099245842
11 BD(1)C2(O13) 2s(20.08%)p3.97(79.72%)d0.01(0.20%) 0.674136817 - -0.083740725
12 BD(1)O13(C2) 13s(30.48%)p2.28(69.42%)d0.00(0.10%) 1.349783145 - -0.446349017
13 BD(1)C2(H15) 2s(21.92%)p3.56(77.96%)d0.01(0.12%) 1.168948001 - -0.132562482
14 BD(1)H15(C2) 15s(99.96%)p0.00(0.04%) 0.844416430 - 0.015661429
15 BD(1)C3(C4) 3s(28.76%)p2.47(71.17%)d0.00(0.07%) 1.008525046 - -0.098500996
16 BD(1)C4(C3) 4s(28.25%)p2.54(71.66%)d0.00(0.09%) 0.988898334 - -0.090911939
17 BD(1)C3(H11) 3s(21.65%)p3.61(78.26%)d0.00(0.09%) 1.183972303 - -0.119338729
18 BD(1)H11(C3) 11s(99.97%)p0.00(0.03%) 0.804791449 - 0.037754346
19 BD(1)C3(H12) 3s(22.02%)p3.54(77.89%)d0.00(0.09%) 1.195794417 - -0.122818029
20 BD(1)H12(C3) 12s(99.97%)p0.00(0.03%) 0.800109079 - 0.045988262
21 BD(1)C4(C5) 4s(28.18%)p2.55(71.74%)d0.00(0.07%) 1.006626899 - -0.101633409
22 BD(1)C5(C4) 5s(30.03%)p2.33(69.88%)d0.00(0.09%) 0.988521743 - -0.095386265
23 BD(1)C4(H9) 4s(22.16%)p3.51(77.74%)d0.00(0.09%) 1.201528348 - -0.113707177
24 BD(1)H9(C4) 9s(99.97%)p0.00(0.03%) 0.791663304 - 0.061444882
25 BD(1)C4(H10) 4s(21.55%)p3.64(78.36%)d0.00(0.10%) 1.180599591 - -0.114042101
26 BD(1)H10(C4) 10s(99.97%)p0.00(0.03%) 0.814161815 - 0.040176533
27 BD(1)C5(H6) 5s(23.35%)p3.28(76.56%)d0.00(0.09%) 1.194348905 - -0.121854318
28 BD(1)H6(C5) 6s(99.98%)p0.00(0.02%) 0.800466963 - 0.044941721
29 BD(1)C5(H7) 5s(23.31%)p3.29(76.60%)d0.00(0.09%) 1.189227592 - -0.123682502
30 BD(1)H7(C5) 7s(99.97%)p0.00(0.03%) 0.809992119 - 0.040099246
31 BD(1)C5(H8) 5s(23.33%)p3.28(76.57%)d0.00(0.10%) 1.192083551 - -0.123799429
32 BD(1)H8(C5) 8s(99.97%)p0.00(0.03%) 0.806320489 - 0.042705085
33 BD(1)O13(H14) 13s(20.46%)p3.88(79.45%)d0.00(0.09%) 1.457163556 - -0.405017320
34 BD(1)H14(O13) 14s(99.89%)p0.00(0.11%) 0.538239200 - 0.127633674
35 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999323935 - -10.020464646
36 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999171431 - -10.094682968
37 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999225472 - -10.018153167
38 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999311638 - -10.017824882
39 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999373566 - -10.012311921
40 CR(1)O13 s(100.00%)p0.00(0.00%) 1.999779383 - -18.913083888
41 LP(1)O13 s(49.00%)p1.04(50.96%)d0.00(0.04%) 1.982327539 - -0.611446161
42 LP(2)O13 s(0.03%)p99.99(99.89%)d2.41(0.08%) 1.959663349 - -0.298466454
43 RY*(1)C1 s(13.55%)p5.94(80.53%)d0.44(5.91%) 0.002786814 - 0.676975286
44 RY*(2)C1 s(24.55%)p2.76(67.87%)d0.31(7.58%) 0.002080001 - 0.836398963
45 RY*(3)C1 s(46.77%)p0.52(24.29%)d0.62(28.93%) 0.000466771 - 0.928477452
46 RY*(4)C1 s(5.32%)p7.96(42.35%)d9.84(52.34%) 0.000354551 - 0.893309124
47 RY*(5)C1 s(4.86%)p9.16(44.56%)d10.40(50.58%) 0.000326602 - 0.911448402
48 RY*(6)C1 s(8.19%)p9.08(74.39%)d2.13(17.42%) 0.000207224 - 1.645382839
49 RY*(7)C1 s(18.66%)p1.19(22.16%)d3.17(59.17%) 0.000130283 - 1.137678587
50 RY*(8)C1 s(18.92%)p3.03(57.25%)d1.26(23.83%) 0.000059070 - 0.997147157
51 RY*(9)C1 s(20.90%)p0.82(17.21%)d2.96(61.89%) 0.000004203 - 1.656552337
52 RY*(10)C1 s(2.20%)p10.28(22.61%)d34.18(75.19%) 0.000006826 - 2.373781131
53 RY*(11)C1 s(13.37%)p3.66(48.98%)d2.82(37.66%) 0.000013103 - 1.100497803
54 RY*(12)C1 s(0.82%)p99.99(97.90%)d1.55(1.28%) 0.000000911 - 2.863397131
55 RY*(13)C1 s(0.29%)p99.99(99.36%)d1.20(0.35%) 0.000002392 - 3.127109334
56 RY*(14)C1 s(1.15%)p2.07(2.37%)d84.05(96.48%) 0.000000992 - 3.435466750
57 RY*(15)C1 s(98.96%)p0.01(0.63%)d0.00(0.41%) 0.000000089 - 23.165752869
58 RY*(16)C1 s(0.22%)p11.56(2.58%)d99.99(97.20%) 0.000003249 - 3.050665344
59 RY*(17)C1 s(2.43%)p12.78(31.08%)d27.34(66.49%) 0.000006988 - 1.467438935
60 RY*(18)C1 s(1.91%)p2.63(5.04%)d48.64(93.05%) 0.000003502 - 2.819983549
61 RY*(19)C1 s(1.09%)p22.66(24.62%)d68.36(74.29%) 0.000001807 - 1.401753714
62 RY*(20)C1 s(0.85%)p99.99(94.17%)d5.85(4.98%) 0.000001235 - 1.214266275
63 RY*(21)C1 s(12.65%)p3.14(39.77%)d3.76(47.58%) 0.000007996 - 1.410869851
64 RY*(22)C1 s(2.34%)p0.29(0.68%)d41.43(96.98%) 0.000002048 - 3.186762313
65 RY*(1)C2 s(14.02%)p5.46(76.50%)d0.68(9.48%) 0.004678102 - 0.998995225
66 RY*(2)C2 s(9.52%)p5.72(54.43%)d3.79(36.05%) 0.003556063 - 1.024678925
67 RY*(3)C2 s(1.79%)p34.02(60.75%)d20.98(37.47%) 0.002283350 - 1.090847005
68 RY*(4)C2 s(2.26%)p20.14(45.43%)d23.19(52.32%) 0.001461833 - 1.290342495
69 RY*(5)C2 s(20.66%)p2.59(53.50%)d1.25(25.84%) 0.001203803 - 1.424602323
70 RY*(6)C2 s(11.70%)p3.89(45.50%)d3.66(42.80%) 0.000885454 - 1.596510025
71 RY*(7)C2 s(51.15%)p0.65(33.16%)d0.31(15.69%) 0.000614725 - 1.354422105
72 RY*(8)C2 s(19.37%)p1.40(27.17%)d2.76(53.46%) 0.000343591 - 2.307894572
73 RY*(9)C2 s(1.30%)p9.25(12.03%)d66.66(86.67%) 0.000246526 - 3.058407907
74 RY*(10)C2 s(10.92%)p2.84(30.98%)d5.32(58.10%) 0.000159327 - 1.697325557
75 RY*(11)C2 s(1.26%)p63.27(79.72%)d15.10(19.02%) 0.000122570 - 1.931564289
76 RY*(12)C2 s(20.51%)p2.13(43.72%)d1.74(35.77%) 0.000079933 - 1.652533247
77 RY*(13)C2 s(3.46%)p10.21(35.36%)d17.66(61.18%) 0.000045400 - 1.938193838
78 RY*(14)C2 s(2.03%)p11.76(23.91%)d36.42(74.05%) 0.000022572 - 2.213703697
79 RY*(15)C2 s(4.92%)p15.79(77.73%)d3.53(17.35%) 0.000003542 - 2.208220342
80 RY*(16)C2 s(99.03%)p0.00(0.24%)d0.01(0.74%) 0.000000237 - 22.733672276
81 RY*(17)C2 s(1.38%)p52.48(72.65%)d18.75(25.96%) 0.000000304 - 1.119859783
82 RY*(18)C2 s(6.17%)p1.69(10.45%)d13.50(83.37%) 0.000001666 - 2.818308618
83 RY*(19)C2 s(11.79%)p6.87(80.94%)d0.62(7.27%) 0.000000466 - 2.330956251
84 RY*(20)C2 s(5.95%)p1.32(7.88%)d14.47(86.17%) 0.000005600 - 1.824557372
85 RY*(21)C2 s(0.47%)p49.82(23.51%)d99.99(76.02%) 0.000004997 - 2.371212037
86 RY*(22)C2 s(0.13%)p38.92(5.13%)d99.99(94.74%) 0.000001032 - 2.830915072
87 RY*(1)C3 s(6.88%)p13.08(90.08%)d0.44(3.03%) 0.004635267 - 0.803751794
88 RY*(2)C3 s(48.44%)p0.82(39.72%)d0.24(11.84%) 0.003335959 - 1.054678775
89 RY*(3)C3 s(0.21%)p99.99(96.11%)d17.36(3.67%) 0.002406664 - 0.798070175
90 RY*(4)C3 s(39.69%)p0.92(36.66%)d0.60(23.65%) 0.001121018 - 0.977112127
91 RY*(5)C3 s(57.52%)p0.42(24.01%)d0.32(18.46%) 0.000822997 - 1.178430525
92 RY*(6)C3 s(1.22%)p53.70(65.73%)d27.00(33.05%) 0.000512371 - 1.203994373
93 RY*(7)C3 s(1.71%)p23.31(39.94%)d34.05(58.34%) 0.000317707 - 1.187237042
94 RY*(8)C3 s(5.92%)p2.91(17.25%)d12.97(76.82%) 0.000217193 - 1.310619289
95 RY*(9)C3 s(5.85%)p6.26(36.59%)d9.84(57.56%) 0.000152837 - 2.120964643
96 RY*(10)C3 s(2.41%)p6.15(14.81%)d34.37(82.78%) 0.000115101 - 2.029256074
97 RY*(11)C3 s(0.29%)p99.99(80.05%)d68.25(19.66%) 0.000090508 - 2.924077288
98 RY*(12)C3 s(7.86%)p8.53(67.01%)d3.20(25.13%) 0.000051535 - 1.174578683
99 RY*(13)C3 s(0.45%)p63.04(28.23%)d99.99(71.33%) 0.000037426 - 2.370629718
100 RY*(14)C3 s(0.72%)p59.65(43.13%)d77.66(56.15%) 0.000039201 - 1.455222655
101 RY*(15)C3 s(17.33%)p3.46(60.03%)d1.31(22.64%) 0.000047165 - 2.131313258
102 RY*(16)C3 s(0.88%)p36.00(31.66%)d76.72(67.47%) 0.000006705 - 1.873684488
103 RY*(17)C3 s(0.44%)p99.99(93.28%)d14.41(6.28%) 0.000000101 - 3.241304224
104 RY*(18)C3 s(0.35%)p10.08(3.51%)d99.99(96.14%) 0.000000893 - 3.219764350
105 RY*(19)C3 s(97.95%)p0.02(1.92%)d0.00(0.13%) 0.000000054 - 22.894404918
106 RY*(20)C3 s(1.97%)p7.82(15.41%)d41.93(82.62%) 0.000001018 - 2.887636077
107 RY*(21)C3 s(0.60%)p12.79(7.65%)d99.99(91.75%) 0.000001059 - 2.371729443
108 RY*(22)C3 s(1.18%)p6.48(7.67%)d77.08(91.15%) 0.000000809 - 3.100426190
109 RY*(1)C4 s(13.16%)p5.94(78.15%)d0.66(8.69%) 0.002949748 - 0.975785922
110 RY*(2)C4 s(0.60%)p99.99(89.53%)d16.44(9.86%) 0.002432291 - 0.840219862
111 RY*(3)C4 s(26.48%)p1.91(50.50%)d0.87(23.03%) 0.001364205 - 1.056539296
112 RY*(4)C4 s(30.04%)p1.92(57.79%)d0.41(12.17%) 0.000719143 - 0.832957747
113 RY*(5)C4 s(33.10%)p1.62(53.67%)d0.40(13.23%) 0.000541233 - 1.364391091
114 RY*(6)C4 s(4.82%)p5.42(26.15%)d14.31(69.02%) 0.000237679 - 2.332849024
115 RY*(7)C4 s(36.53%)p0.71(25.96%)d1.03(37.51%) 0.000201844 - 1.700553646
116 RY*(8)C4 s(7.46%)p4.10(30.57%)d8.31(61.98%) 0.000151358 - 1.201952402
117 RY*(9)C4 s(11.11%)p6.33(70.30%)d1.67(18.60%) 0.000130227 - 2.496671726
118 RY*(10)C4 s(7.90%)p4.33(34.23%)d7.32(57.87%) 0.000068759 - 1.495034835
119 RY*(11)C4 s(3.76%)p4.57(17.18%)d21.02(79.06%) 0.000050760 - 2.210545225
120 RY*(12)C4 s(7.01%)p2.07(14.48%)d11.20(78.51%) 0.000019836 - 1.814476111
121 RY*(13)C4 s(1.47%)p14.15(20.76%)d53.04(77.78%) 0.000018053 - 1.826387173
122 RY*(14)C4 s(0.16%)p99.99(48.47%)d99.99(51.37%) 0.000007884 - 1.770352713
123 RY*(15)C4 s(2.95%)p15.00(44.18%)d17.95(52.88%) 0.000013166 - 1.978559601
124 RY*(16)C4 s(0.58%)p99.99(84.06%)d26.60(15.36%) 0.000001349 - 2.715475237
125 RY*(17)C4 s(3.20%)p11.61(37.20%)d18.60(59.59%) 0.000000378 - 1.777314616
126 RY*(18)C4 s(1.02%)p15.95(16.32%)d80.82(82.66%) 0.000000506 - 2.811890816
127 RY*(19)C4 s(98.95%)p0.00(0.40%)d0.01(0.66%) 0.000000076 - 23.062119241
128 RY*(20)C4 s(9.06%)p9.84(89.19%)d0.19(1.75%) 0.000000256 - 2.563070105
129 RY*(21)C4 s(0.27%)p36.14(9.63%)d99.99(90.10%) 0.000000140 - 1.988608491
130 RY*(22)C4 s(0.24%)p7.58(1.79%)d99.99(97.97%) 0.000001474 - 2.916973024
131 RY*(1)C5 s(7.14%)p12.20(87.11%)d0.80(5.75%) 0.002543079 - 0.762713607
132 RY*(2)C5 s(0.08%)p99.99(78.40%)d99.99(21.51%) 0.000814462 - 1.099865161
133 RY*(3)C5 s(66.26%)p0.42(27.85%)d0.09(5.89%) 0.000565819 - 0.966309033
134 RY*(4)C5 s(13.02%)p5.67(73.84%)d1.01(13.15%) 0.000286363 - 1.268144605
135 RY*(5)C5 s(4.03%)p14.83(59.79%)d8.97(36.17%) 0.000149539 - 0.990094249
136 RY*(6)C5 s(0.12%)p97.46(11.60%)d99.99(88.29%) 0.000109760 - 1.000769459
137 RY*(7)C5 s(0.98%)p41.40(40.70%)d59.31(58.31%) 0.000027368 - 0.947452531
138 RY*(8)C5 s(3.42%)p26.80(91.69%)d1.43(4.89%) 0.000005114 - 0.355182955
139 RY*(9)C5 s(5.62%)p16.78(94.34%)d0.01(0.04%) 0.000001988 - 2.806045764
140 RY*(10)C5 s(99.67%)p0.00(0.31%)d0.00(0.02%) 0.000000199 - 23.265082622
141 RY*(11)C5 s(0.45%)p99.99(91.80%)d17.10(7.75%) 0.000002045 - 0.304689087
142 RY*(12)C5 s(2.96%)p32.60(96.52%)d0.18(0.52%) 0.000000857 - 2.937545619
143 RY*(13)C5 s(13.04%)p6.43(83.84%)d0.24(3.11%) 0.000003405 - 2.439712631
144 RY*(14)C5 s(1.03%)p8.48(8.74%)d87.49(90.22%) 0.000000840 - 3.265288993
145 RY*(15)C5 s(77.23%)p0.27(20.80%)d0.03(1.97%) 0.000005519 - 0.815178520
146 RY*(16)C5 s(0.28%)p29.66(8.20%)d99.99(91.52%) 0.000000822 - 3.199352241
147 RY*(17)C5 s(0.16%)p10.01(1.59%)d99.99(98.26%) 0.000001558 - 1.759792042
148 RY*(18)C5 s(0.93%)p2.56(2.37%)d99.99(96.70%) 0.000002854 - 2.714331657
149 RY*(19)C5 s(0.90%)p8.06(7.23%)d99.99(91.88%) 0.000004386 - 1.957214073
150 RY*(20)C5 s(2.42%)p1.94(4.70%)d38.31(92.87%) 0.000005693 - 2.791051928
151 RY*(21)C5 s(0.15%)p44.86(6.86%)d99.99(92.98%) 0.000003700 - 1.967208556
152 RY*(22)C5 s(0.06%)p33.45(2.11%)d99.99(97.83%) 0.000005840 - 2.714861759
153 RY*(1)H6 s(93.08%)p0.07(6.92%) 0.000559543 - 0.810496792
154 RY*(2)H6 s(49.81%)p1.01(50.19%) 0.000135307 - 2.062864059
155 RY*(3)H6 s(0.05%)p99.99(99.95%) 0.000117088 - 1.953488292
156 RY*(4)H6 s(51.49%)p0.94(48.51%) 0.000058760 - 2.169717530
157 RY*(5)H6 s(5.60%)p16.86(94.40%) 0.000017481 - 2.664370317
158 RY*(1)H7 s(97.85%)p0.02(2.15%) 0.001024954 - 0.752318921
159 RY*(2)H7 s(45.60%)p1.19(54.40%) 0.000154400 - 2.009794923
160 RY*(3)H7 s(1.82%)p53.88(98.18%) 0.000111659 - 2.002472704
161 RY*(4)H7 s(53.64%)p0.86(46.36%) 0.000060376 - 2.149773078
162 RY*(5)H7 s(1.11%)p88.79(98.89%) 0.000039384 - 2.754444814
163 RY*(1)H8 s(97.54%)p0.03(2.46%) 0.000993852 - 0.763498600
164 RY*(2)H8 s(43.06%)p1.32(56.94%) 0.000152625 - 2.001918264
165 RY*(3)H8 s(1.76%)p55.85(98.24%) 0.000113886 - 2.000737453
166 RY*(4)H8 s(56.20%)p0.78(43.80%) 0.000058959 - 2.166530304
167 RY*(5)H8 s(1.46%)p67.41(98.54%) 0.000037595 - 2.741999652
168 RY*(1)H9 s(97.63%)p0.02(2.37%) 0.001268916 - 0.904799403
169 RY*(2)H9 s(31.72%)p2.15(68.28%) 0.000181805 - 2.122644036
170 RY*(3)H9 s(34.85%)p1.87(65.15%) 0.000158886 - 2.086562835
171 RY*(4)H9 s(32.51%)p2.08(67.49%) 0.000068128 - 2.168359455
172 RY*(5)H9 s(3.32%)p29.13(96.68%) 0.000031794 - 2.870711669
173 RY*(1)H10 s(98.82%)p0.01(1.18%) 0.001782257 - 0.799918854
174 RY*(2)H10 s(50.01%)p1.00(49.99%) 0.000177214 - 2.090533033
175 RY*(3)H10 s(9.76%)p9.24(90.24%) 0.000151131 - 2.162477694
176 RY*(4)H10 s(40.84%)p1.45(59.16%) 0.000064597 - 2.193014701
177 RY*(5)H10 s(0.61%)p99.99(99.39%) 0.000042138 - 2.846561911
178 RY*(1)H11 s(96.58%)p0.04(3.42%) 0.001057748 - 0.937985639
179 RY*(2)H11 s(64.35%)p0.55(35.65%) 0.000212647 - 2.019820425
180 RY*(3)H11 s(1.10%)p89.88(98.90%) 0.000144118 - 2.243976810
181 RY*(4)H11 s(35.41%)p1.82(64.59%) 0.000059346 - 2.156101900
182 RY*(5)H11 s(2.59%)p37.61(97.41%) 0.000034832 - 2.873165327
183 RY*(1)H12 s(99.24%)p0.01(0.76%) 0.001754311 - 0.970193789
184 RY*(2)H12 s(71.12%)p0.41(28.88%) 0.000189818 - 2.027481691
185 RY*(3)H12 s(5.01%)p18.96(94.99%) 0.000146536 - 2.221689858
186 RY*(4)H12 s(17.76%)p4.63(82.24%) 0.000090960 - 2.380350787
187 RY*(5)H12 s(6.91%)p13.48(93.09%) 0.000051102 - 2.617370353
188 RY*(1)O13 s(0.84%)p99.99(92.71%)d7.67(6.45%) 0.002441881 - 0.762817630
189 RY*(2)O13 s(1.89%)p46.52(87.80%)d5.46(10.31%) 0.002014341 - 0.932152297
190 RY*(3)O13 s(23.61%)p3.06(72.16%)d0.18(4.22%) 0.000371089 - 0.505927817
191 RY*(4)O13 s(9.13%)p6.33(57.76%)d3.63(33.11%) 0.000098634 - 1.621755582
192 RY*(5)O13 s(17.47%)p4.18(73.05%)d0.54(9.48%) 0.000066358 - 1.374844743
193 RY*(6)O13 s(4.16%)p1.67(6.96%)d21.34(88.88%) 0.000048145 - 2.230062291
194 RY*(7)O13 s(8.95%)p3.62(32.39%)d6.56(58.66%) 0.000045226 - 1.846583215
195 RY*(8)O13 s(67.25%)p0.21(13.89%)d0.28(18.86%) 0.000018581 - 2.463543392
196 RY*(9)O13 s(3.02%)p22.64(68.40%)d9.46(28.58%) 0.000013845 - 1.447812093
197 RY*(10)O13 s(35.09%)p1.49(52.11%)d0.36(12.80%) 0.000008694 - 1.321465989
198 RY*(11)O13 s(99.91%)p0.00(0.04%)d0.00(0.05%) 0.000000014 - 49.570898135
199 RY*(12)O13 s(5.33%)p16.54(88.18%)d1.22(6.48%) 0.000000488 - 4.739682333
200 RY*(13)O13 s(1.30%)p75.03(97.53%)d0.90(1.17%) 0.000001881 - 5.240126629
201 RY*(14)O13 s(0.96%)p6.01(5.77%)d97.05(93.27%) 0.000001946 - 6.375888102
202 RY*(15)O13 s(0.10%)p99.99(14.67%)d99.99(85.23%) 0.000002630 - 2.073156038
203 RY*(16)O13 s(1.47%)p1.97(2.89%)d65.17(95.64%) 0.000000274 - 6.639390305
204 RY*(17)O13 s(0.86%)p99.99(97.84%)d1.51(1.30%) 0.000000789 - 5.027755732
205 RY*(18)O13 s(1.15%)p2.08(2.40%)d83.68(96.44%) 0.000000846 - 6.783478200
206 RY*(19)O13 s(11.32%)p1.50(16.95%)d6.34(71.73%) 0.000002561 - 2.291010932
207 RY*(20)O13 s(0.29%)p3.21(0.94%)d99.99(98.77%) 0.000000374 - 7.021812804
208 RY*(21)O13 s(0.63%)p24.08(15.07%)d99.99(84.31%) 0.000008748 - 2.068160700
209 RY*(22)O13 s(5.30%)p0.14(0.76%)d17.71(93.94%) 0.000000717 - 6.646193245
210 RY*(1)H14 s(0.79%)p99.99(99.21%) 0.001599755 - 1.691615615
211 RY*(2)H14 s(35.00%)p1.86(65.00%) 0.000991957 - 1.669966355
212 RY*(3)H14 s(87.88%)p0.14(12.12%) 0.000674627 - 0.819153598
213 RY*(4)H14 s(73.11%)p0.37(26.89%) 0.000293505 - 2.142219250
214 RY*(5)H14 s(3.33%)p29.04(96.67%) 0.000007316 - 2.675247620
215 RY*(1)H15 s(99.57%)p0.00(0.43%) 0.002008038 - 0.789409676
216 RY*(2)H15 s(7.11%)p13.07(92.89%) 0.000197400 - 2.220095099
217 RY*(3)H15 s(77.38%)p0.29(22.62%) 0.000113749 - 2.105452660
218 RY*(4)H15 s(15.68%)p5.38(84.32%) 0.000059020 - 2.247833583
219 RY*(5)H15 s(0.31%)p99.99(99.69%) 0.000054949 - 2.922862679
220 RY*(1)H16 s(98.02%)p0.02(1.98%) 0.000980029 - 0.765462458
221 RY*(2)H16 s(38.34%)p1.61(61.66%) 0.000158111 - 2.020366935
222 RY*(3)H16 s(4.22%)p22.72(95.78%) 0.000115793 - 1.998595758
223 RY*(4)H16 s(49.48%)p1.02(50.52%) 0.000076678 - 2.341376606
224 RY*(5)H16 s(9.97%)p9.03(90.03%) 0.000034923 - 2.481895825
225 RY*(1)H17 s(99.23%)p0.01(0.77%) 0.001434325 - 0.855442270
226 RY*(2)H17 s(30.58%)p2.27(69.42%) 0.000144009 - 1.972965561
227 RY*(3)H17 s(3.03%)p32.02(96.97%) 0.000107489 - 1.981200758
228 RY*(4)H17 s(44.82%)p1.23(55.18%) 0.000075169 - 2.496454778
229 RY*(5)H17 s(22.37%)p3.47(77.63%) 0.000041518 - 2.353700632
230 RY*(1)H18 s(98.20%)p0.02(1.80%) 0.000908012 - 0.846070865
231 RY*(2)H18 s(42.54%)p1.35(57.46%) 0.000150765 - 2.004466730
232 RY*(3)H18 s(0.96%)p99.99(99.04%) 0.000122260 - 2.004677001
233 RY*(4)H18 s(55.18%)p0.81(44.82%) 0.000065292 - 2.119750093
234 RY*(5)H18 s(3.15%)p30.75(96.85%) 0.000033031 - 2.682057917

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 2567, 2568 1.988448020 - -0.614723233
2 BD(1)C1-H16 2569, 2570 1.988616535 - -0.503327780
3 BD(1)C1-H17 2571, 2572 1.988899189 - -0.500113016
4 BD(1)C1-H18 2573, 2574 1.984187068 - -0.502506674
5 BD(1)C2-C3 2575, 2576 1.978860444 - -0.604280948
6 BD(1)C2-O13 2577, 2578 1.992462996 - -0.808494589
7 BD(1)C2-H15 2579, 2580 1.975623235 - -0.491749636
8 BD(1)C3-C4 2581, 2582 1.983488779 - -0.591908300
9 BD(1)C3-H11 2583, 2584 1.975274502 - -0.483910275
10 BD(1)C3-H12 2585, 2586 1.977438896 - -0.480822403
11 BD(1)C4-C5 2587, 2588 1.989253129 - -0.594883229
12 BD(1)C4-H9 2589, 2590 1.977298664 - -0.471184904
13 BD(1)C4-H10 2591, 2592 1.977876439 - -0.474655102
14 BD(1)C5-H6 2593, 2594 1.989417349 - -0.487577804
15 BD(1)C5-H7 2595, 2596 1.989844776 - -0.488225432
16 BD(1)C5-H8 2597, 2598 1.989363729 - -0.487550186
17 BD(1)O13-H14 2599, 2600 1.989102214 - -0.711850329
18 CR(1)C1 2601 1.999323935 - -10.020464646
19 CR(1)C2 2602 1.999171431 - -10.094682968
20 CR(1)C3 2603 1.999225472 - -10.018153167
21 CR(1)C4 2604 1.999311638 - -10.017824882
22 CR(1)C5 2605 1.999373566 - -10.012311921
23 CR(1)O13 2606 1.999779383 - -18.913083888
24 LP(1)O13 2607 1.982327538 - -0.611446160
25 LP(2)O13 2608 1.959663349 - -0.298466454
26 RY*(1)C1 2609 0.002786814 - 0.676975286
27 RY*(2)C1 2610 0.002080001 - 0.836398963
28 RY*(3)C1 2611 0.000466771 - 0.928477452
29 RY*(4)C1 2612 0.000354551 - 0.893309124
30 RY*(5)C1 2613 0.000326602 - 0.911448402
31 RY*(6)C1 2614 0.000207224 - 1.645382839
32 RY*(7)C1 2615 0.000130283 - 1.137678587
33 RY*(8)C1 2616 0.000059070 - 0.997147157
34 RY*(9)C1 2617 0.000004203 - 1.656552337
35 RY*(10)C1 2618 0.000006826 - 2.373781131
36 RY*(11)C1 2619 0.000013103 - 1.100497803
37 RY*(12)C1 2620 0.000000911 - 2.863397131
38 RY*(13)C1 2621 0.000002392 - 3.127109334
39 RY*(14)C1 2622 0.000000992 - 3.435466750
40 RY*(15)C1 2623 0.000000089 - 23.165752869
41 RY*(16)C1 2624 0.000003249 - 3.050665344
42 RY*(17)C1 2625 0.000006988 - 1.467438935
43 RY*(18)C1 2626 0.000003502 - 2.819983549
44 RY*(19)C1 2627 0.000001807 - 1.401753714
45 RY*(20)C1 2628 0.000001235 - 1.214266275
46 RY*(21)C1 2629 0.000007996 - 1.410869851
47 RY*(22)C1 2630 0.000002048 - 3.186762313
48 RY*(1)C2 2631 0.004678102 - 0.998995225
49 RY*(2)C2 2632 0.003556063 - 1.024678925
50 RY*(3)C2 2633 0.002283350 - 1.090847005
51 RY*(4)C2 2634 0.001461833 - 1.290342495
52 RY*(5)C2 2635 0.001203803 - 1.424602323
53 RY*(6)C2 2636 0.000885454 - 1.596510025
54 RY*(7)C2 2637 0.000614725 - 1.354422105
55 RY*(8)C2 2638 0.000343591 - 2.307894572
56 RY*(9)C2 2639 0.000246526 - 3.058407907
57 RY*(10)C2 2640 0.000159327 - 1.697325557
58 RY*(11)C2 2641 0.000122570 - 1.931564289
59 RY*(12)C2 2642 0.000079933 - 1.652533247
60 RY*(13)C2 2643 0.000045400 - 1.938193838
61 RY*(14)C2 2644 0.000022572 - 2.213703697
62 RY*(15)C2 2645 0.000003542 - 2.208220342
63 RY*(16)C2 2646 0.000000237 - 22.733672276
64 RY*(17)C2 2647 0.000000304 - 1.119859783
65 RY*(18)C2 2648 0.000001666 - 2.818308618
66 RY*(19)C2 2649 0.000000466 - 2.330956251
67 RY*(20)C2 2650 0.000005600 - 1.824557372
68 RY*(21)C2 2651 0.000004997 - 2.371212037
69 RY*(22)C2 2652 0.000001032 - 2.830915072
70 RY*(1)C3 2653 0.004635267 - 0.803751794
71 RY*(2)C3 2654 0.003335959 - 1.054678775
72 RY*(3)C3 2655 0.002406664 - 0.798070175
73 RY*(4)C3 2656 0.001121018 - 0.977112127
74 RY*(5)C3 2657 0.000822997 - 1.178430525
75 RY*(6)C3 2658 0.000512371 - 1.203994373
76 RY*(7)C3 2659 0.000317707 - 1.187237042
77 RY*(8)C3 2660 0.000217193 - 1.310619289
78 RY*(9)C3 2661 0.000152837 - 2.120964643
79 RY*(10)C3 2662 0.000115101 - 2.029256074
80 RY*(11)C3 2663 0.000090508 - 2.924077288
81 RY*(12)C3 2664 0.000051535 - 1.174578683
82 RY*(13)C3 2665 0.000037426 - 2.370629718
83 RY*(14)C3 2666 0.000039201 - 1.455222655
84 RY*(15)C3 2667 0.000047165 - 2.131313258
85 RY*(16)C3 2668 0.000006705 - 1.873684488
86 RY*(17)C3 2669 0.000000101 - 3.241304224
87 RY*(18)C3 2670 0.000000893 - 3.219764350
88 RY*(19)C3 2671 0.000000054 - 22.894404918
89 RY*(20)C3 2672 0.000001018 - 2.887636077
90 RY*(21)C3 2673 0.000001059 - 2.371729443
91 RY*(22)C3 2674 0.000000809 - 3.100426190
92 RY*(1)C4 2675 0.002949748 - 0.975785922
93 RY*(2)C4 2676 0.002432291 - 0.840219862
94 RY*(3)C4 2677 0.001364205 - 1.056539296
95 RY*(4)C4 2678 0.000719143 - 0.832957747
96 RY*(5)C4 2679 0.000541233 - 1.364391091
97 RY*(6)C4 2680 0.000237679 - 2.332849024
98 RY*(7)C4 2681 0.000201844 - 1.700553646
99 RY*(8)C4 2682 0.000151358 - 1.201952402
100 RY*(9)C4 2683 0.000130227 - 2.496671726
101 RY*(10)C4 2684 0.000068759 - 1.495034835
102 RY*(11)C4 2685 0.000050760 - 2.210545225
103 RY*(12)C4 2686 0.000019836 - 1.814476111
104 RY*(13)C4 2687 0.000018053 - 1.826387173
105 RY*(14)C4 2688 0.000007884 - 1.770352713
106 RY*(15)C4 2689 0.000013166 - 1.978559601
107 RY*(16)C4 2690 0.000001349 - 2.715475237
108 RY*(17)C4 2691 0.000000378 - 1.777314616
109 RY*(18)C4 2692 0.000000506 - 2.811890816
110 RY*(19)C4 2693 0.000000076 - 23.062119241
111 RY*(20)C4 2694 0.000000256 - 2.563070105
112 RY*(21)C4 2695 0.000000140 - 1.988608491
113 RY*(22)C4 2696 0.000001474 - 2.916973024
114 RY*(1)C5 2697 0.002543079 - 0.762713607
115 RY*(2)C5 2698 0.000814462 - 1.099865161
116 RY*(3)C5 2699 0.000565819 - 0.966309033
117 RY*(4)C5 2700 0.000286363 - 1.268144605
118 RY*(5)C5 2701 0.000149539 - 0.990094249
119 RY*(6)C5 2702 0.000109760 - 1.000769459
120 RY*(7)C5 2703 0.000027368 - 0.947452531
121 RY*(8)C5 2704 0.000005114 - 0.355182955
122 RY*(9)C5 2705 0.000001988 - 2.806045764
123 RY*(10)C5 2706 0.000000199 - 23.265082622
124 RY*(11)C5 2707 0.000002045 - 0.304689087
125 RY*(12)C5 2708 0.000000857 - 2.937545619
126 RY*(13)C5 2709 0.000003405 - 2.439712631
127 RY*(14)C5 2710 0.000000840 - 3.265288993
128 RY*(15)C5 2711 0.000005519 - 0.815178520
129 RY*(16)C5 2712 0.000000822 - 3.199352241
130 RY*(17)C5 2713 0.000001558 - 1.759792042
131 RY*(18)C5 2714 0.000002854 - 2.714331657
132 RY*(19)C5 2715 0.000004386 - 1.957214073
133 RY*(20)C5 2716 0.000005693 - 2.791051928
134 RY*(21)C5 2717 0.000003700 - 1.967208556
135 RY*(22)C5 2718 0.000005840 - 2.714861759
136 RY*(1)H6 2719 0.000559543 - 0.810496792
137 RY*(2)H6 2720 0.000135307 - 2.062864059
138 RY*(3)H6 2721 0.000117088 - 1.953488292
139 RY*(4)H6 2722 0.000058760 - 2.169717530
140 RY*(5)H6 2723 0.000017481 - 2.664370317
141 RY*(1)H7 2724 0.001024954 - 0.752318921
142 RY*(2)H7 2725 0.000154400 - 2.009794923
143 RY*(3)H7 2726 0.000111659 - 2.002472704
144 RY*(4)H7 2727 0.000060376 - 2.149773078
145 RY*(5)H7 2728 0.000039384 - 2.754444814
146 RY*(1)H8 2729 0.000993852 - 0.763498600
147 RY*(2)H8 2730 0.000152625 - 2.001918264
148 RY*(3)H8 2731 0.000113886 - 2.000737453
149 RY*(4)H8 2732 0.000058959 - 2.166530304
150 RY*(5)H8 2733 0.000037595 - 2.741999652
151 RY*(1)H9 2734 0.001268916 - 0.904799403
152 RY*(2)H9 2735 0.000181805 - 2.122644036
153 RY*(3)H9 2736 0.000158886 - 2.086562835
154 RY*(4)H9 2737 0.000068128 - 2.168359455
155 RY*(5)H9 2738 0.000031794 - 2.870711669
156 RY*(1)H10 2739 0.001782257 - 0.799918854
157 RY*(2)H10 2740 0.000177214 - 2.090533033
158 RY*(3)H10 2741 0.000151131 - 2.162477694
159 RY*(4)H10 2742 0.000064597 - 2.193014701
160 RY*(5)H10 2743 0.000042138 - 2.846561911
161 RY*(1)H11 2744 0.001057748 - 0.937985639
162 RY*(2)H11 2745 0.000212647 - 2.019820425
163 RY*(3)H11 2746 0.000144118 - 2.243976810
164 RY*(4)H11 2747 0.000059346 - 2.156101900
165 RY*(5)H11 2748 0.000034832 - 2.873165327
166 RY*(1)H12 2749 0.001754311 - 0.970193789
167 RY*(2)H12 2750 0.000189818 - 2.027481691
168 RY*(3)H12 2751 0.000146536 - 2.221689858
169 RY*(4)H12 2752 0.000090960 - 2.380350787
170 RY*(5)H12 2753 0.000051102 - 2.617370353
171 RY*(1)O13 2754 0.002441881 - 0.762817630
172 RY*(2)O13 2755 0.002014341 - 0.932152297
173 RY*(3)O13 2756 0.000371089 - 0.505927817
174 RY*(4)O13 2757 0.000098634 - 1.621755582
175 RY*(5)O13 2758 0.000066358 - 1.374844743
176 RY*(6)O13 2759 0.000048145 - 2.230062291
177 RY*(7)O13 2760 0.000045226 - 1.846583215
178 RY*(8)O13 2761 0.000018581 - 2.463543392
179 RY*(9)O13 2762 0.000013845 - 1.447812093
180 RY*(10)O13 2763 0.000008694 - 1.321465989
181 RY*(11)O13 2764 0.000000014 - 49.570898135
182 RY*(12)O13 2765 0.000000488 - 4.739682333
183 RY*(13)O13 2766 0.000001881 - 5.240126629
184 RY*(14)O13 2767 0.000001946 - 6.375888102
185 RY*(15)O13 2768 0.000002630 - 2.073156038
186 RY*(16)O13 2769 0.000000274 - 6.639390305
187 RY*(17)O13 2770 0.000000789 - 5.027755732
188 RY*(18)O13 2771 0.000000846 - 6.783478200
189 RY*(19)O13 2772 0.000002561 - 2.291010932
190 RY*(20)O13 2773 0.000000374 - 7.021812804
191 RY*(21)O13 2774 0.000008748 - 2.068160700
192 RY*(22)O13 2775 0.000000717 - 6.646193245
193 RY*(1)H14 2776 0.001599755 - 1.691615615
194 RY*(2)H14 2777 0.000991957 - 1.669966355
195 RY*(3)H14 2778 0.000674627 - 0.819153598
196 RY*(4)H14 2779 0.000293505 - 2.142219250
197 RY*(5)H14 2780 0.000007316 - 2.675247620
198 RY*(1)H15 2781 0.002008038 - 0.789409676
199 RY*(2)H15 2782 0.000197400 - 2.220095099
200 RY*(3)H15 2783 0.000113749 - 2.105452660
201 RY*(4)H15 2784 0.000059020 - 2.247833583
202 RY*(5)H15 2785 0.000054949 - 2.922862679
203 RY*(1)H16 2786 0.000980029 - 0.765462458
204 RY*(2)H16 2787 0.000158111 - 2.020366935
205 RY*(3)H16 2788 0.000115793 - 1.998595758
206 RY*(4)H16 2789 0.000076678 - 2.341376606
207 RY*(5)H16 2790 0.000034923 - 2.481895825
208 RY*(1)H17 2791 0.001434325 - 0.855442270
209 RY*(2)H17 2792 0.000144009 - 1.972965561
210 RY*(3)H17 2793 0.000107489 - 1.981200758
211 RY*(4)H17 2794 0.000075169 - 2.496454778
212 RY*(5)H17 2795 0.000041518 - 2.353700632
213 RY*(1)H18 2796 0.000908012 - 0.846070865
214 RY*(2)H18 2797 0.000150765 - 2.004466730
215 RY*(3)H18 2798 0.000122260 - 2.004677001
216 RY*(4)H18 2799 0.000065292 - 2.119750093
217 RY*(5)H18 2800 0.000033031 - 2.682057917
218 BD*(1)C1-C2 0.021614434 - 0.382791096
219 BD*(1)C1-H16 0.006157774 - 0.392870611
220 BD*(1)C1-H17 0.009284332 - 0.400081938
221 BD*(1)C1-H18 0.006632789 - 0.397501495
222 BD*(1)C2-C3 0.022351154 - 0.397035772
223 BD*(1)C2-O13 0.031456965 - 0.278404847
224 BD*(1)C2-H15 0.037741196 - 0.374848583
225 BD*(1)C3-C4 0.013934601 - 0.402495366
226 BD*(1)C3-H11 0.013489249 - 0.402325892
227 BD*(1)C3-H12 0.018464601 - 0.403992637
228 BD*(1)C4-C5 0.005895512 - 0.397863556
229 BD*(1)C4-H9 0.015892988 - 0.418922609
230 BD*(1)C4-H10 0.016884966 - 0.400789533
231 BD*(1)C5-H6 0.005398519 - 0.410665207
232 BD*(1)C5-H7 0.009374936 - 0.404642175
233 BD*(1)C5-H8 0.009040311 - 0.406455843
234 BD*(1)O13-H14 0.006300542 - 0.434466683

Quote

WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533