WebMO Job Summary

388435: C3H9ON 2-methylaminoethanol conformer 3, 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 C3H9NO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -249.783594366 Hartree
Dipole Moment 2.8901 Debye
Server class (390014)
CPU time 90.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 12.0589601 0.40224361148
b 2.6435477 0.08817925967
c 2.3896759 0.07971100794

Partial Charges

Atom Symbol Charge
1 N -0.350204  
2 C -0.129454  
3 C -0.053393  
4 O -0.444049  
5 H 0.286464  
6 C -0.228999  
7 H 0.114054  
8 H 0.117241  
9 H 0.099987  
10 H 0.193418  
11 H 0.085559  
12 H 0.107836  
13 H 0.111395  
14 H 0.090147  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.11239
2 - 2 - -14.31395
3 - 2 - -10.21439
4 - 2 - -10.19931
5 - 2 - -10.19594
6 - 2 - -1.01722
7 - 2 - -0.91497
8 - 2 - -0.7454
9 - 2 - -0.66917
10 - 2 - -0.61672
11 - 2 - -0.51445
12 - 2 - -0.48705
13 - 2 - -0.46706
14 - 2 - -0.45985
15 - 2 - -0.41721
16 - 2 - -0.40809
17 - 2 - -0.38006
18 - 2 - -0.3753
19 - 2 - -0.33021
20 - 2 - -0.27401
21 - 2 - -0.24597
22 - 0 - -0.00255
23 - 0 - 0.01643
24 - 0 - 0.01916
25 - 0 - 0.02755
26 - 0 - 0.04456
27 - 0 - 0.05654
28 - 0 - 0.06062
29 - 0 - 0.0713
30 - 0 - 0.07968
31 - 0 - 0.08566
32 - 0 - 0.10714
33 - 0 - 0.12015
34 - 0 - 0.12985
35 - 0 - 0.14566
36 - 0 - 0.1644
37 - 0 - 0.17097
38 - 0 - 0.17757
39 - 0 - 0.18734
40 - 0 - 0.19267
41 - 0 - 0.19855
42 - 0 - 0.21063
43 - 0 - 0.22352
44 - 0 - 0.22426
45 - 0 - 0.2363
46 - 0 - 0.24516
47 - 0 - 0.25022
48 - 0 - 0.25278
49 - 0 - 0.25829
50 - 0 - 0.26896
51 - 0 - 0.28021
52 - 0 - 0.2952
53 - 0 - 0.32288
54 - 0 - 0.33663
55 - 0 - 0.41402
56 - 0 - 0.42155
57 - 0 - 0.4377
58 - 0 - 0.47494
59 - 0 - 0.48685
60 - 0 - 0.50818
61 - 0 - 0.50996
62 - 0 - 0.53122
63 - 0 - 0.55731
64 - 0 - 0.56455
65 - 0 - 0.58649
66 - 0 - 0.60149
67 - 0 - 0.621
68 - 0 - 0.6441
69 - 0 - 0.65351
70 - 0 - 0.66194
71 - 0 - 0.66595
72 - 0 - 0.69839
73 - 0 - 0.71254
74 - 0 - 0.73528
75 - 0 - 0.75453
76 - 0 - 0.76228
77 - 0 - 0.7685
78 - 0 - 0.82594
79 - 0 - 0.865
80 - 0 - 0.90298
81 - 0 - 0.91569
82 - 0 - 0.97465
83 - 0 - 1.00248
84 - 0 - 1.0087
85 - 0 - 1.03061
86 - 0 - 1.04188
87 - 0 - 1.06953
88 - 0 - 1.08791
89 - 0 - 1.12099
90 - 0 - 1.14473
91 - 0 - 1.17135
92 - 0 - 1.21998
93 - 0 - 1.24576
94 - 0 - 1.25979
95 - 0 - 1.28809
96 - 0 - 1.32082
97 - 0 - 1.34732
98 - 0 - 1.38071
99 - 0 - 1.42438
100 - 0 - 1.44096
101 - 0 - 1.45661
102 - 0 - 1.49971
103 - 0 - 1.52611
104 - 0 - 1.59785
105 - 0 - 1.64976
106 - 0 - 1.67767
107 - 0 - 1.72883
108 - 0 - 1.76291
109 - 0 - 1.7752
110 - 0 - 1.80717
111 - 0 - 1.82363
112 - 0 - 1.86084
113 - 0 - 1.88021
114 - 0 - 1.9071
115 - 0 - 1.94328
116 - 0 - 1.98225
117 - 0 - 2.02132
118 - 0 - 2.09104
119 - 0 - 2.15961
120 - 0 - 2.16531
121 - 0 - 2.19193
122 - 0 - 2.22368
123 - 0 - 2.23259
124 - 0 - 2.26054
125 - 0 - 2.28912
126 - 0 - 2.29846
127 - 0 - 2.32979
128 - 0 - 2.35861
129 - 0 - 2.37598
130 - 0 - 2.44652
131 - 0 - 2.45391
132 - 0 - 2.52728
133 - 0 - 2.53097
134 - 0 - 2.63499
135 - 0 - 2.67003
136 - 0 - 2.68734
137 - 0 - 2.69002
138 - 0 - 2.69883
139 - 0 - 2.7411
140 - 0 - 2.78911
141 - 0 - 2.81265
142 - 0 - 2.85941
143 - 0 - 2.92712
144 - 0 - 2.99749
145 - 0 - 3.10966
146 - 0 - 3.1853
147 - 0 - 3.25772
148 - 0 - 3.30818
149 - 0 - 3.3308
150 - 0 - 3.34038
151 - 0 - 3.35533
152 - 0 - 3.37245
153 - 0 - 3.3959
154 - 0 - 3.46439
155 - 0 - 3.48675
156 - 0 - 3.52134
157 - 0 - 3.54937
158 - 0 - 3.57494
159 - 0 - 3.59206
160 - 0 - 3.63528
161 - 0 - 3.67899
162 - 0 - 3.79773
163 - 0 - 3.92747
164 - 0 - 4.15852
165 - 0 - 4.18336
166 - 0 - 4.21793
167 - 0 - 4.23143
168 - 0 - 4.24686
169 - 0 - 4.47359
170 - 0 - 4.89754
171 - 0 - 4.97976
172 - 0 - 5.05407
173 - 0 - 5.10958
174 - 0 - 5.16743
175 - 0 - 5.20254
176 - 0 - 5.32129
177 - 0 - 5.4076
178 - 0 - 5.4634
179 - 0 - 5.76358
180 - 0 - 6.89624
181 - 0 - 7.02058
182 - 0 - 7.06008
183 - 0 - 7.17241
184 - 0 - 7.33797
185 - 0 - 23.89959
186 - 0 - 23.94216
187 - 0 - 24.0671
188 - 0 - 35.58061
189 - 0 - 49.96417
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 N -0.70473  
2 C -0.20473  
3 C -0.02807  
4 O -0.74673  
5 H 0.47118  
6 C -0.35541  
7 H 0.19271  
8 H 0.18628  
9 H 0.16019  
10 H 0.34949  
11 H 0.14549  
12 H 0.17742  
13 H 0.18944  
14 H 0.16746  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 N1 Cor(1S) 1.999473779 - -14.149989123
2 N1 Val(2S) 1.350291791 - -0.560484566
3 N1 Ryd(3S) 0.004917300 - 0.884417046
4 N1 Ryd(4S) 0.000348662 - 1.295688450
5 N1 Ryd(5S) 0.000000690 - 35.012840570
6 N1 Val(2p) 1.311257596 - -0.208742397
7 N1 Ryd(4p) 0.003855783 - 0.779127797
8 N1 Ryd(3p) 0.000537819 - 0.764906773
9 N1 Ryd(5p) 0.000058900 - 4.260825421
10 N1 Val(2p) 1.681752353 - -0.231413049
11 N1 Ryd(3p) 0.006686784 - 0.575034630
12 N1 Ryd(4p) 0.000716565 - 0.641222196
13 N1 Ryd(5p) 0.000038261 - 3.974111235
14 N1 Val(2p) 1.330408438 - -0.195302265
15 N1 Ryd(4p) 0.002364101 - 0.660831138
16 N1 Ryd(3p) 0.000311406 - 0.574124180
17 N1 Ryd(5p) 0.000030503 - 4.321078719
18 N1 Ryd(3d) 0.002656605 - 1.423771808
19 N1 Ryd(4d) 0.000164052 - 4.990305970
20 N1 Ryd(3d) 0.000761772 - 1.446220658
21 N1 Ryd(4d) 0.000129889 - 4.998250407
22 N1 Ryd(3d) 0.002527218 - 1.361070868
23 N1 Ryd(4d) 0.000065107 - 4.916622793
24 N1 Ryd(3d) 0.002915043 - 1.528820223
25 N1 Ryd(4d) 0.000097036 - 5.060134740
26 N1 Ryd(3d) 0.002213642 - 1.539364024
27 N1 Ryd(4d) 0.000151029 - 5.074917281
28 C2 Cor(1S) 1.999310752 - -10.064910609
29 C2 Val(2S) 1.016900820 - -0.240269680
30 C2 Ryd(3S) 0.004257673 - 0.781945561
31 C2 Ryd(4S) 0.000657760 - 0.805043243
32 C2 Ryd(5S) 0.000003700 - 23.228621846
33 C2 Val(2p) 0.989147833 - -0.090983881
34 C2 Ryd(4p) 0.001848058 - 0.704159928
35 C2 Ryd(3p) 0.000760222 - 0.384430616
36 C2 Ryd(5p) 0.000147897 - 3.003017167
37 C2 Val(2p) 1.049755882 - -0.085918332
38 C2 Ryd(4p) 0.003254859 - 0.640896162
39 C2 Ryd(3p) 0.000236608 - 0.281143351
40 C2 Ryd(5p) 0.000169105 - 3.145264790
41 C2 Val(2p) 1.130078552 - -0.097615481
42 C2 Ryd(4p) 0.001439435 - 0.583540506
43 C2 Ryd(3p) 0.000270425 - 0.281256292
44 C2 Ryd(5p) 0.000067248 - 3.135809921
45 C2 Ryd(3d) 0.001156596 - 1.831403117
46 C2 Ryd(4d) 0.000209496 - 3.060900192
47 C2 Ryd(3d) 0.000719409 - 1.759441571
48 C2 Ryd(4d) 0.000165778 - 2.840008174
49 C2 Ryd(3d) 0.000992179 - 1.774548129
50 C2 Ryd(4d) 0.000274790 - 2.911671291
51 C2 Ryd(3d) 0.001012814 - 1.925279706
52 C2 Ryd(4d) 0.000329053 - 3.081324700
53 C2 Ryd(3d) 0.001498544 - 1.902772414
54 C2 Ryd(4d) 0.000065869 - 3.093742109
55 C3 Cor(1S) 1.999254663 - -10.089986834
56 C3 Val(2S) 1.005432989 - -0.241573054
57 C3 Ryd(4S) 0.004543090 - 0.760020051
58 C3 Ryd(3S) 0.000739982 - 0.703637474
59 C3 Ryd(5S) 0.000007693 - 23.185793058
60 C3 Val(2p) 1.044779379 - -0.086837194
61 C3 Ryd(4p) 0.003977277 - 0.761009082
62 C3 Ryd(3p) 0.000701630 - 0.308134001
63 C3 Ryd(5p) 0.000141919 - 2.726599228
64 C3 Val(2p) 0.821345112 - -0.075647256
65 C3 Ryd(4p) 0.004745983 - 0.690526186
66 C3 Ryd(3p) 0.000435703 - 0.324857426
67 C3 Ryd(5p) 0.000178761 - 2.953841733
68 C3 Val(2p) 1.131151434 - -0.090052447
69 C3 Ryd(4p) 0.002101701 - 0.737718208
70 C3 Ryd(3p) 0.000164739 - 0.294399904
71 C3 Ryd(5p) 0.000196574 - 2.903043435
72 C3 Ryd(3d) 0.001418264 - 1.811855996
73 C3 Ryd(4d) 0.000389350 - 2.938901461
74 C3 Ryd(3d) 0.000516247 - 1.767428965
75 C3 Ryd(4d) 0.000284287 - 2.809775902
76 C3 Ryd(3d) 0.001820670 - 1.739434001
77 C3 Ryd(4d) 0.000111308 - 2.794523181
78 C3 Ryd(3d) 0.001637779 - 1.967475165
79 C3 Ryd(4d) 0.000278682 - 3.044232302
80 C3 Ryd(3d) 0.001610496 - 1.909098577
81 C3 Ryd(4d) 0.000099497 - 3.040220866
82 O4 Cor(1S) 1.999799329 - -18.908223943
83 O4 Val(2S) 1.682185765 - -0.888014151
84 O4 Ryd(3S) 0.001072347 - 0.882228789
85 O4 Ryd(4S) 0.000154149 - 2.286322778
86 O4 Ryd(5S) 0.000000290 - 49.433002197
87 O4 Val(2p) 1.718593862 - -0.286516625
88 O4 Ryd(3p) 0.001924957 - 0.620477656
89 O4 Ryd(4p) 0.000292548 - 0.964900787
90 O4 Ryd(5p) 0.000033582 - 5.229712614
91 O4 Val(2p) 1.422796807 - -0.270441944
92 O4 Ryd(3p) 0.002805570 - 0.573506863
93 O4 Ryd(4p) 0.000298365 - 0.853454371
94 O4 Ryd(5p) 0.000020041 - 5.214246359
95 O4 Val(2p) 1.907755365 - -0.288546461
96 O4 Ryd(3p) 0.002858031 - 0.526658569
97 O4 Ryd(4p) 0.000192941 - 0.919743238
98 O4 Ryd(5p) 0.000020322 - 4.977598191
99 O4 Ryd(3d) 0.001318006 - 2.427959730
100 O4 Ryd(4d) 0.000065288 - 7.111720152
101 O4 Ryd(3d) 0.001721529 - 2.001496717
102 O4 Ryd(4d) 0.000027897 - 6.799138049
103 O4 Ryd(3d) 0.000452446 - 2.139283223
104 O4 Ryd(4d) 0.000019638 - 6.961393032
105 O4 Ryd(3d) 0.001020172 - 2.306900672
106 O4 Ryd(4d) 0.000027479 - 7.121690388
107 O4 Ryd(3d) 0.001264076 - 2.121107526
108 O4 Ryd(4d) 0.000010142 - 6.887763233
109 H5 Val(1S) 0.523089942 - 0.135434448
110 H5 Ryd(2S) 0.002343295 - 0.932425901
111 H5 Ryd(3S) 0.000462792 - 1.972630303
112 H5 Ryd(2p) 0.001014347 - 2.315568494
113 H5 Ryd(2p) 0.000553042 - 2.323780219
114 H5 Ryd(2p) 0.001352970 - 1.759474765
115 C6 Cor(1S) 1.999386634 - -10.061959666
116 C6 Val(2S) 1.068372800 - -0.256103690
117 C6 Ryd(4S) 0.002084099 - 0.809389088
118 C6 Ryd(3S) 0.000448669 - 0.634486738
119 C6 Ryd(5S) 0.000001460 - 23.314591787
120 C6 Val(2p) 0.923133694 - -0.078333738
121 C6 Ryd(4p) 0.002746062 - 0.570814883
122 C6 Ryd(3p) 0.000343330 - 0.223265186
123 C6 Ryd(5p) 0.000081448 - 2.996943926
124 C6 Val(2p) 1.189442572 - -0.099815354
125 C6 Ryd(4p) 0.001919658 - 0.596959175
126 C6 Ryd(3p) 0.000162224 - 0.238382802
127 C6 Ryd(5p) 0.000051313 - 3.040746298
128 C6 Val(2p) 1.161701052 - -0.102355134
129 C6 Ryd(4p) 0.001573120 - 0.536624844
130 C6 Ryd(3p) 0.000083742 - 0.239671138
131 C6 Ryd(5p) 0.000039809 - 3.059912684
132 C6 Ryd(4d) 0.001091798 - 2.817392844
133 C6 Ryd(3d) 0.000043654 - 2.267970341
134 C6 Ryd(4d) 0.000588295 - 2.751685945
135 C6 Ryd(3d) 0.000084742 - 2.355674248
136 C6 Ryd(4d) 0.000338443 - 2.704037124
137 C6 Ryd(3d) 0.000076082 - 2.352940890
138 C6 Ryd(4d) 0.000672803 - 2.751331552
139 C6 Ryd(3d) 0.000055338 - 2.475975504
140 C6 Ryd(4d) 0.000835086 - 2.844817566
141 C6 Ryd(3d) 0.000047250 - 2.283100407
142 H7 Val(1S) 0.806090792 - 0.020417140
143 H7 Ryd(2S) 0.000420999 - 0.570246616
144 H7 Ryd(3S) 0.000102067 - 2.162965188
145 H7 Ryd(2p) 0.000184562 - 2.187263925
146 H7 Ryd(2p) 0.000275516 - 2.253340226
147 H7 Ryd(2p) 0.000213465 - 2.041129689
148 H8 Val(1S) 0.812002494 - 0.019437773
149 H8 Ryd(2S) 0.000906009 - 0.649600463
150 H8 Ryd(3S) 0.000126270 - 2.113575321
151 H8 Ryd(2p) 0.000108809 - 1.865012945
152 H8 Ryd(2p) 0.000138865 - 1.904442069
153 H8 Ryd(2p) 0.000433215 - 2.741836681
154 H9 Val(1S) 0.836952865 - 0.008041055
155 H9 Ryd(2S) 0.001987675 - 0.575256527
156 H9 Ryd(3S) 0.000101349 - 2.200167352
157 H9 Ryd(2p) 0.000184653 - 2.101096245
158 H9 Ryd(2p) 0.000490015 - 2.538062589
159 H9 Ryd(2p) 0.000092459 - 1.833053532
160 H10 Val(1S) 0.647986963 - 0.074223807
161 H10 Ryd(2S) 0.001244726 - 0.737289680
162 H10 Ryd(3S) 0.000216483 - 2.293348686
163 H10 Ryd(2p) 0.000290989 - 2.135231106
164 H10 Ryd(2p) 0.000462302 - 2.041916635
165 H10 Ryd(2p) 0.000311377 - 2.832582857
166 H11 Val(1S) 0.851718714 - 0.002224079
167 H11 Ryd(2S) 0.002042863 - 0.643655050
168 H11 Ryd(3S) 0.000126011 - 2.182469385
169 H11 Ryd(2p) 0.000174041 - 2.093670961
170 H11 Ryd(2p) 0.000074345 - 2.070735116
171 H11 Ryd(2p) 0.000373889 - 2.817071331
172 H12 Val(1S) 0.820953478 - 0.016833694
173 H12 Ryd(2S) 0.000904201 - 0.578942446
174 H12 Ryd(3S) 0.000101388 - 2.225693675
175 H12 Ryd(2p) 0.000248241 - 2.430531655
176 H12 Ryd(2p) 0.000203563 - 2.448090862
177 H12 Ryd(2p) 0.000164928 - 2.193153964
178 H13 Val(1S) 0.808072019 - 0.022305039
179 H13 Ryd(2S) 0.001766671 - 0.828983450
180 H13 Ryd(3S) 0.000154540 - 2.013268635
181 H13 Ryd(2p) 0.000119155 - 2.182181930
182 H13 Ryd(2p) 0.000084948 - 2.140798759
183 H13 Ryd(2p) 0.000367538 - 2.883288452
184 H14 Val(1S) 0.829652521 - 0.008996134
185 H14 Ryd(2S) 0.002101596 - 0.716572804
186 H14 Ryd(3S) 0.000136641 - 2.122724627
187 H14 Ryd(2p) 0.000181052 - 2.221443912
188 H14 Ryd(2p) 0.000347114 - 2.809586186
189 H14 Ryd(2p) 0.000124427 - 2.127868538

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)N1(C2) 1s(30.78%)p2.24(69.05%)d0.01(0.17%) 1.212547433 - -0.296883616
2 BD(1)C2(N1) 2s(24.38%)p3.10(75.48%)d0.01(0.14%) 0.795036367 - -0.077248818
3 BD(1)N1(C6) 1s(30.67%)p2.25(69.12%)d0.01(0.21%) 1.214639106 - -0.298052858
4 BD(1)C6(N1) 6s(26.06%)p2.83(73.86%)d0.00(0.08%) 0.783518826 - -0.072329925
5 BD(1)N1(H10) 1s(21.44%)p3.65(78.32%)d0.01(0.24%) 1.349874736 - -0.280578054
6 BD(1)H10(N1) 10s(99.96%)p0.00(0.04%) 0.648201504 - 0.079032342
7 BD(1)C2(C3) 2s(28.34%)p2.53(71.57%)d0.00(0.09%) 1.023564942 - -0.125994884
8 BD(1)C3(C2) 3s(30.13%)p2.32(69.76%)d0.00(0.11%) 0.987917172 - -0.114547421
9 BD(1)C2(H13) 2s(23.30%)p3.29(76.59%)d0.00(0.11%) 1.190570452 - -0.141748581
10 BD(1)H13(C2) 13s(99.96%)p0.00(0.04%) 0.808373923 - 0.025296470
11 BD(1)C2(H14) 2s(24.19%)p3.13(75.71%)d0.00(0.10%) 1.184645720 - -0.147285138
12 BD(1)H14(C2) 14s(99.96%)p0.00(0.04%) 0.829956094 - 0.012921850
13 BD(1)C3(O4) 3s(22.38%)p3.46(77.42%)d0.01(0.20%) 0.681315112 - -0.079638430
14 BD(1)O4(C3) 4s(29.45%)p2.39(70.42%)d0.00(0.12%) 1.327112305 - -0.431427442
15 BD(1)C3(H11) 3s(23.81%)p3.20(76.09%)d0.00(0.10%) 1.167082419 - -0.140498620
16 BD(1)H11(C3) 11s(99.96%)p0.00(0.04%) 0.852033307 - 0.005784138
17 BD(1)C3(H12) 3s(24.00%)p3.16(75.90%)d0.00(0.09%) 1.178425587 - -0.136770571
18 BD(1)H12(C3) 12s(99.96%)p0.00(0.04%) 0.821269275 - 0.018967015
19 BD(1)O4(H5) 4s(21.45%)p3.66(78.46%)d0.00(0.09%) 1.480817430 - -0.406472009
20 BD(1)H5(O4) 5s(99.85%)p0.00(0.15%) 0.523747421 - 0.147684314
21 BD(1)C6(H7) 6s(24.36%)p3.10(75.58%)d0.00(0.05%) 1.191055142 - -0.145757813
22 BD(1)H7(C6) 7s(99.95%)p0.00(0.05%) 0.806493056 - 0.021939244
23 BD(1)C6(H8) 6s(24.51%)p3.08(75.43%)d0.00(0.06%) 1.190794679 - -0.147278364
24 BD(1)H8(C6) 8s(99.95%)p0.00(0.05%) 0.812409803 - 0.021641613
25 BD(1)C6(H9) 6s(25.24%)p2.96(74.71%)d0.00(0.06%) 1.184511562 - -0.151661402
26 BD(1)H9(C6) 9s(99.95%)p0.00(0.05%) 0.837381988 - 0.011846151
27 CR(1)N1 s(100.00%)p0.00(0.00%) 1.999472037 - -14.149902879
28 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999307890 - -10.064867220
29 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999254218 - -10.089863588
30 CR(1)O4 s(100.00%) 1.999798900 - -18.908564684
31 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999382500 - -10.061866339
32 LP(1)N1 s(17.14%)p4.83(82.72%)d0.01(0.14%) 1.917477807 - -0.308878896
33 LP(1)O4 s(49.09%)p1.04(50.87%)d0.00(0.04%) 1.980386281 - -0.600034341
34 LP(2)O4 s(0.01%)p99.99(99.90%)d7.51(0.09%) 1.954202805 - -0.289527355
35 RY*(1)N1 s(29.36%)p2.31(67.97%)d0.09(2.67%) 0.005998923 - 0.670645832
36 RY*(2)N1 s(13.97%)p5.57(77.83%)d0.59(8.20%) 0.001964602 - 1.063155451
37 RY*(3)N1 s(7.93%)p8.36(66.24%)d3.26(25.83%) 0.000852872 - 1.435402070
38 RY*(4)N1 s(55.89%)p0.60(33.72%)d0.19(10.38%) 0.000575715 - 0.967923734
39 RY*(5)N1 s(0.25%)p99.99(54.08%)d99.99(45.67%) 0.000444152 - 1.110152412
40 RY*(6)N1 s(12.98%)p3.17(41.20%)d3.53(45.81%) 0.000257073 - 1.299938262
41 RY*(7)N1 s(9.30%)p3.53(32.82%)d6.22(57.88%) 0.000219979 - 1.914667733
42 RY*(8)N1 s(4.91%)p10.16(49.94%)d9.19(45.15%) 0.000129479 - 1.708217525
43 RY*(9)N1 s(16.33%)p1.52(24.75%)d3.61(58.91%) 0.000120009 - 3.140087047
44 RY*(10)N1 s(10.38%)p4.30(44.60%)d4.34(45.03%) 0.000054424 - 1.740091074
45 RY*(11)N1 s(1.93%)p25.37(48.90%)d25.51(49.17%) 0.000046851 - 2.292590074
46 RY*(12)N1 s(6.09%)p6.37(38.79%)d9.06(55.12%) 0.000038184 - 2.230295366
47 RY*(13)N1 s(0.16%)p99.99(83.36%)d99.99(16.48%) 0.000003541 - 3.689436006
48 RY*(14)N1 s(0.44%)p14.70(6.48%)d99.99(93.08%) 0.000001559 - 4.196622212
49 RY*(15)N1 s(2.93%)p4.19(12.29%)d28.93(84.78%) 0.000001105 - 2.904166770
50 RY*(16)N1 s(99.80%)p0.00(0.14%)d0.00(0.06%) 0.000000030 - 35.008546148
51 RY*(17)N1 s(4.14%)p2.78(11.51%)d20.37(84.35%) 0.000001132 - 2.055234886
52 RY*(18)N1 s(0.10%)p28.58(2.80%)d99.99(97.10%) 0.000000235 - 4.737429991
53 RY*(19)N1 s(20.07%)p1.39(27.96%)d2.59(51.97%) 0.000002679 - 1.501418504
54 RY*(20)N1 s(1.20%)p61.88(74.48%)d20.21(24.32%) 0.000006753 - 3.637359350
55 RY*(21)N1 s(0.91%)p99.99(95.33%)d4.11(3.75%) 0.000000977 - 4.232523604
56 RY*(22)N1 s(0.89%)p6.30(5.60%)d99.99(93.52%) 0.000000732 - 4.536147779
57 RY*(1)C2 s(42.50%)p1.05(44.72%)d0.30(12.78%) 0.004515706 - 0.811021275
58 RY*(2)C2 s(10.38%)p7.51(77.96%)d1.12(11.66%) 0.002787417 - 0.964865233
59 RY*(3)C2 s(15.98%)p3.30(52.68%)d1.96(31.35%) 0.001251672 - 1.151405841
60 RY*(4)C2 s(14.31%)p4.74(67.92%)d1.24(17.77%) 0.001043946 - 1.142071287
61 RY*(5)C2 s(13.60%)p3.36(45.74%)d2.99(40.66%) 0.000684234 - 1.096908151
62 RY*(6)C2 s(21.70%)p2.30(49.92%)d1.31(28.38%) 0.000424698 - 1.297128534
63 RY*(7)C2 s(8.83%)p3.61(31.86%)d6.72(59.31%) 0.000375514 - 1.748568173
64 RY*(8)C2 s(23.63%)p2.78(65.65%)d0.45(10.72%) 0.000160021 - 1.413326502
65 RY*(9)C2 s(5.54%)p6.42(35.58%)d10.62(58.88%) 0.000156014 - 1.615762783
66 RY*(10)C2 s(7.91%)p4.54(35.91%)d7.10(56.18%) 0.000109323 - 2.005565857
67 RY*(11)C2 s(0.23%)p95.26(21.70%)d99.99(78.07%) 0.000059243 - 1.845147044
68 RY*(12)C2 s(4.09%)p17.08(69.80%)d6.39(26.11%) 0.000000522 - 2.325435033
69 RY*(13)C2 s(14.50%)p2.01(29.18%)d3.88(56.32%) 0.000005012 - 2.000824851
70 RY*(14)C2 s(1.06%)p9.19(9.74%)d84.11(89.20%) 0.000001867 - 3.103621983
71 RY*(15)C2 s(98.77%)p0.01(1.01%)d0.00(0.22%) 0.000000160 - 22.989803727
72 RY*(16)C2 s(0.63%)p99.99(77.11%)d35.22(22.26%) 0.000001974 - 2.632464837
73 RY*(17)C2 s(1.61%)p2.55(4.11%)d58.44(94.28%) 0.000005655 - 1.669948423
74 RY*(18)C2 s(2.67%)p3.63(9.68%)d32.87(87.65%) 0.000004521 - 2.675500197
75 RY*(19)C2 s(2.32%)p35.21(81.70%)d6.89(15.98%) 0.000008609 - 1.833447988
76 RY*(20)C2 s(8.95%)p1.13(10.08%)d9.05(80.97%) 0.000003593 - 2.868148134
77 RY*(21)C2 s(0.06%)p99.99(75.42%)d99.99(24.52%) 0.000004526 - 0.883617860
78 RY*(22)C2 s(0.52%)p6.08(3.17%)d99.99(96.31%) 0.000001760 - 3.059083730
79 RY*(1)C3 s(9.08%)p8.22(74.61%)d1.80(16.31%) 0.005245516 - 0.772084624
80 RY*(2)C3 s(2.43%)p36.42(88.33%)d3.81(9.24%) 0.003028076 - 0.842952281
81 RY*(3)C3 s(20.83%)p0.97(20.16%)d2.83(59.01%) 0.002225965 - 1.310683525
82 RY*(4)C3 s(6.39%)p3.37(21.52%)d11.27(72.08%) 0.001303661 - 1.320852965
83 RY*(5)C3 s(17.40%)p3.52(61.25%)d1.23(21.34%) 0.000870247 - 1.136710371
84 RY*(6)C3 s(43.04%)p0.49(21.02%)d0.83(35.94%) 0.000708875 - 1.319786991
85 RY*(7)C3 s(37.57%)p1.35(50.81%)d0.31(11.62%) 0.000323527 - 1.869042685
86 RY*(8)C3 s(2.16%)p16.26(35.20%)d28.93(62.64%) 0.000168766 - 1.519427977
87 RY*(9)C3 s(5.15%)p10.68(55.02%)d7.73(39.82%) 0.000131753 - 0.913989272
88 RY*(10)C3 s(1.36%)p12.80(17.44%)d59.59(81.20%) 0.000029718 - 2.234369653
89 RY*(11)C3 s(0.47%)p99.99(96.22%)d7.08(3.31%) 0.000002678 - 0.337807468
90 RY*(12)C3 s(1.18%)p75.12(88.61%)d8.65(10.21%) 0.000001608 - 2.936514637
91 RY*(13)C3 s(98.95%)p0.00(0.30%)d0.01(0.75%) 0.000000066 - 22.911467043
92 RY*(14)C3 s(6.58%)p1.42(9.31%)d12.79(84.11%) 0.000005245 - 2.780195461
93 RY*(15)C3 s(6.66%)p5.95(39.62%)d8.06(53.72%) 0.000001179 - 1.348962442
94 RY*(16)C3 s(2.86%)p2.36(6.74%)d31.60(90.40%) 0.000001736 - 2.914027366
95 RY*(17)C3 s(1.61%)p53.52(86.18%)d7.58(12.21%) 0.000004550 - 2.635884328
96 RY*(18)C3 s(1.14%)p0.38(0.43%)d86.13(98.43%) 0.000001727 - 2.882305007
97 RY*(19)C3 s(7.62%)p0.99(7.56%)d11.14(84.82%) 0.000003748 - 1.840888285
98 RY*(20)C3 s(13.02%)p6.09(79.38%)d0.58(7.60%) 0.000002811 - 1.969047552
99 RY*(21)C3 s(13.90%)p2.69(37.41%)d3.50(48.68%) 0.000006548 - 1.442055332
100 RY*(22)C3 s(0.25%)p14.46(3.68%)d99.99(96.07%) 0.000002701 - 2.910692780
101 RY*(1)O4 s(1.48%)p63.00(93.49%)d3.39(5.02%) 0.002533284 - 0.703053467
102 RY*(2)O4 s(1.90%)p43.92(83.40%)d7.74(14.70%) 0.000990789 - 0.938093764
103 RY*(3)O4 s(43.70%)p1.20(52.33%)d0.09(3.98%) 0.000551167 - 0.809362650
104 RY*(4)O4 s(8.14%)p8.18(66.64%)d3.10(25.22%) 0.000197797 - 1.356062764
105 RY*(5)O4 s(1.63%)p34.63(56.58%)d25.58(41.79%) 0.000061478 - 1.812599178
106 RY*(6)O4 s(29.84%)p1.29(38.47%)d1.06(31.69%) 0.000043048 - 1.168081312
107 RY*(7)O4 s(90.28%)p0.09(8.21%)d0.02(1.51%) 0.000007553 - 2.191827224
108 RY*(8)O4 s(99.91%)p0.00(0.05%)d0.00(0.03%) 0.000000027 - 49.391104159
109 RY*(9)O4 s(0.66%)p99.99(96.88%)d3.70(2.46%) 0.000000408 - 5.054507937
110 RY*(10)O4 s(0.07%)p99.99(99.75%)d2.30(0.17%) 0.000002296 - 5.186277181
111 RY*(11)O4 s(7.69%)p10.67(82.10%)d1.33(10.21%) 0.000001757 - 0.921314842
112 RY*(12)O4 s(0.02%)p99.99(99.66%)d13.37(0.32%) 0.000000776 - 4.956824268
113 RY*(13)O4 s(6.14%)p3.79(23.31%)d11.49(70.55%) 0.000003926 - 2.001279344
114 RY*(14)O4 s(0.29%)p5.25(1.50%)d99.99(98.21%) 0.000000660 - 6.968225225
115 RY*(15)O4 s(3.82%)p1.83(7.00%)d23.33(89.17%) 0.000003718 - 1.897628484
116 RY*(16)O4 s(0.13%)p1.36(0.17%)d99.99(99.70%) 0.000000270 - 6.812085544
117 RY*(17)O4 s(2.58%)p5.74(14.80%)d32.03(82.62%) 0.000001215 - 1.888562737
118 RY*(18)O4 s(0.11%)p11.35(1.30%)d99.99(98.59%) 0.000000198 - 6.896902018
119 RY*(19)O4 s(0.55%)p99.99(61.24%)d69.24(38.21%) 0.000005755 - 1.534920502
120 RY*(20)O4 s(0.51%)p3.29(1.69%)d99.99(97.80%) 0.000000990 - 7.001223918
121 RY*(21)O4 s(0.16%)p72.50(11.28%)d99.99(88.56%) 0.000005630 - 1.988473905
122 RY*(22)O4 s(0.36%)p1.37(0.50%)d99.99(99.14%) 0.000000480 - 6.876177417
123 RY*(1)H5 s(95.78%)p0.04(4.22%) 0.002484938 - 1.006418291
124 RY*(2)H5 s(0.48%)p99.99(99.52%) 0.001449480 - 1.710483120
125 RY*(3)H5 s(7.57%)p12.21(92.43%) 0.000683138 - 1.928732522
126 RY*(4)H5 s(92.81%)p0.08(7.19%) 0.000446040 - 1.962663321
127 RY*(5)H5 s(3.51%)p27.47(96.49%) 0.000005372 - 2.683332561
128 RY*(1)C6 s(8.43%)p8.99(75.74%)d1.88(15.84%) 0.002935916 - 0.877233676
129 RY*(2)C6 s(3.83%)p17.55(67.21%)d7.56(28.96%) 0.001293712 - 1.139719066
130 RY*(3)C6 s(24.74%)p1.72(42.59%)d1.32(32.67%) 0.001088549 - 1.305714818
131 RY*(4)C6 s(36.52%)p1.32(48.20%)d0.42(15.27%) 0.000500033 - 0.837604560
132 RY*(5)C6 s(1.48%)p45.69(67.77%)d20.73(30.74%) 0.000154513 - 1.208188590
133 RY*(6)C6 s(10.85%)p7.08(76.82%)d1.14(12.33%) 0.000079179 - 0.676503634
134 RY*(7)C6 s(1.23%)p15.58(19.16%)d64.77(79.61%) 0.000050519 - 2.114027584
135 RY*(8)C6 s(13.13%)p1.82(23.92%)d4.80(62.96%) 0.000013316 - 2.192059812
136 RY*(9)C6 s(1.53%)p57.40(87.91%)d6.89(10.55%) 0.000001428 - 3.140669071
137 RY*(10)C6 s(39.05%)p1.51(58.78%)d0.06(2.17%) 0.000007772 - 0.372715276
138 RY*(11)C6 s(0.33%)p99.99(93.30%)d19.28(6.37%) 0.000000547 - 0.382168275
139 RY*(12)C6 s(0.04%)p99.99(96.12%)d99.99(3.84%) 0.000000639 - 3.070383231
140 RY*(13)C6 s(4.94%)p15.36(75.85%)d3.89(19.21%) 0.000000458 - 2.256559644
141 RY*(14)C6 s(0.62%)p3.11(1.93%)d99.99(97.45%) 0.000001735 - 2.718407149
142 RY*(15)C6 s(0.35%)p52.20(18.16%)d99.99(81.49%) 0.000004671 - 2.281584626
143 RY*(16)C6 s(0.67%)p10.59(7.10%)d99.99(92.23%) 0.000001167 - 2.545232637
144 RY*(17)C6 s(0.27%)p9.09(2.49%)d99.99(97.24%) 0.000000561 - 2.641581916
145 RY*(18)C6 s(99.20%)p0.00(0.40%)d0.00(0.40%) 0.000000026 - 23.144234341
146 RY*(19)C6 s(0.44%)p14.67(6.52%)d99.99(93.04%) 0.000005752 - 2.506044217
147 RY*(20)C6 s(46.68%)p0.54(25.10%)d0.60(28.21%) 0.000000710 - 1.147207567
148 RY*(21)C6 s(4.19%)p0.24(1.02%)d22.60(94.79%) 0.000000240 - 2.492922396
149 RY*(22)C6 s(1.30%)p3.34(4.33%)d72.83(94.37%) 0.000001025 - 2.796279141
150 RY*(1)H7 s(96.33%)p0.04(3.67%) 0.000433758 - 0.632314697
151 RY*(2)H7 s(9.09%)p10.00(90.91%) 0.000149407 - 1.865457114
152 RY*(3)H7 s(74.23%)p0.35(25.77%) 0.000102662 - 2.029067702
153 RY*(4)H7 s(18.26%)p4.48(81.74%) 0.000082535 - 1.952553508
154 RY*(5)H7 s(2.13%)p45.92(97.87%) 0.000025981 - 2.734030520
155 RY*(1)H8 s(99.23%)p0.01(0.77%) 0.000915687 - 0.652008334
156 RY*(2)H8 s(41.42%)p1.41(58.58%) 0.000168878 - 1.982417577
157 RY*(3)H8 s(43.51%)p1.30(56.49%) 0.000111832 - 1.893303836
158 RY*(4)H8 s(7.74%)p11.92(92.26%) 0.000079026 - 2.018982053
159 RY*(5)H8 s(8.15%)p11.27(91.85%) 0.000030434 - 2.725551839
160 RY*(1)H9 s(96.89%)p0.03(3.11%) 0.002078351 - 0.608028665
161 RY*(2)H9 s(54.90%)p0.82(45.10%) 0.000125705 - 2.047206764
162 RY*(3)H9 s(19.16%)p4.22(80.84%) 0.000104832 - 1.821136124
163 RY*(4)H9 s(9.15%)p9.93(90.85%) 0.000077929 - 2.104038622
164 RY*(5)H9 s(19.96%)p4.01(80.04%) 0.000040212 - 2.663420975
165 RY*(1)H10 s(94.69%)p0.06(5.31%) 0.001307021 - 0.893626782
166 RY*(2)H10 s(21.53%)p3.64(78.47%) 0.000606282 - 1.954145832
167 RY*(3)H10 s(1.69%)p58.05(98.31%) 0.000231111 - 2.164815858
168 RY*(4)H10 s(76.14%)p0.31(23.86%) 0.000132852 - 2.424872007
169 RY*(5)H10 s(5.98%)p15.72(94.02%) 0.000034071 - 2.598099950
170 RY*(1)H11 s(99.96%)p0.00(0.04%) 0.002069799 - 0.643992293
171 RY*(2)H11 s(38.90%)p1.57(61.10%) 0.000187601 - 2.075252526
172 RY*(3)H11 s(46.37%)p1.16(53.63%) 0.000094056 - 2.252729684
173 RY*(4)H11 s(14.76%)p5.78(85.24%) 0.000064510 - 2.072176782
174 RY*(5)H11 s(0.05%)p99.99(99.95%) 0.000060590 - 2.759890498
175 RY*(1)H12 s(98.21%)p0.02(1.79%) 0.000921897 - 0.624096004
176 RY*(2)H12 s(22.45%)p3.45(77.55%) 0.000161162 - 2.054477282
177 RY*(3)H12 s(18.58%)p4.38(81.42%) 0.000112598 - 2.085614243
178 RY*(4)H12 s(53.84%)p0.86(46.16%) 0.000081640 - 2.190860252
179 RY*(5)H12 s(6.95%)p13.38(93.05%) 0.000029226 - 2.919231500
180 RY*(1)H13 s(98.97%)p0.01(1.03%) 0.001795052 - 0.843482340
181 RY*(2)H13 s(65.41%)p0.53(34.59%) 0.000198718 - 1.952999423
182 RY*(3)H13 s(18.40%)p4.43(81.60%) 0.000081979 - 2.235101086
183 RY*(4)H13 s(12.64%)p6.91(87.36%) 0.000066224 - 2.128420287
184 RY*(5)H13 s(4.61%)p20.70(95.39%) 0.000048975 - 2.885526659
185 RY*(1)H14 s(99.38%)p0.01(0.62%) 0.002142312 - 0.716958687
186 RY*(2)H14 s(48.61%)p1.06(51.39%) 0.000207237 - 2.083282844
187 RY*(3)H14 s(9.92%)p9.08(90.08%) 0.000128026 - 2.147581452
188 RY*(4)H14 s(23.73%)p3.21(76.27%) 0.000070411 - 2.225354842
189 RY*(5)H14 s(18.39%)p4.44(81.61%) 0.000039271 - 2.821092526

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)N1-C2 817, 818 1.989401615 - -0.719054948
2 BD(1)N1-C6 819, 820 1.992013330 - -0.722894948
3 BD(1)N1-H10 821, 822 1.981237274 - -0.607521631
4 BD(1)C2-C3 823, 824 1.987061551 - -0.622064352
5 BD(1)C2-H13 825, 826 1.979267771 - -0.504275312
6 BD(1)C2-H14 827, 828 1.983737511 - -0.508837031
7 BD(1)C3-O4 829, 830 1.995109735 - -0.810755725
8 BD(1)C3-H11 831, 832 1.985769166 - -0.503426427
9 BD(1)C3-H12 833, 834 1.981202107 - -0.504660737
10 BD(1)O4-H5 835, 836 1.989334127 - -0.701401078
11 BD(1)C6-H7 837, 838 1.990392817 - -0.514456139
12 BD(1)C6-H8 839, 840 1.990592612 - -0.513008179
13 BD(1)C6-H9 841, 842 1.995904719 - -0.514480006
14 CR(1)N1 843 1.999472037 - -14.149902879
15 CR(1)C2 844 1.999307890 - -10.064867220
16 CR(1)C3 845 1.999254218 - -10.089863588
17 CR(1)O4 846 1.999798900 - -18.908564684
18 CR(1)C6 847 1.999382500 - -10.061866339
19 LP(1)N1 848 1.917477806 - -0.308878896
20 LP(1)O4 849 1.980386280 - -0.600034340
21 LP(2)O4 850 1.954202805 - -0.289527355
22 RY*(1)N1 851 0.005998923 - 0.670645832
23 RY*(2)N1 852 0.001964602 - 1.063155451
24 RY*(3)N1 853 0.000852872 - 1.435402070
25 RY*(4)N1 854 0.000575715 - 0.967923734
26 RY*(5)N1 855 0.000444152 - 1.110152412
27 RY*(6)N1 856 0.000257073 - 1.299938262
28 RY*(7)N1 857 0.000219979 - 1.914667733
29 RY*(8)N1 858 0.000129479 - 1.708217525
30 RY*(9)N1 859 0.000120009 - 3.140087047
31 RY*(10)N1 860 0.000054424 - 1.740091074
32 RY*(11)N1 861 0.000046851 - 2.292590074
33 RY*(12)N1 862 0.000038184 - 2.230295366
34 RY*(13)N1 863 0.000003541 - 3.689436006
35 RY*(14)N1 864 0.000001559 - 4.196622212
36 RY*(15)N1 865 0.000001105 - 2.904166770
37 RY*(16)N1 866 0.000000030 - 35.008546148
38 RY*(17)N1 867 0.000001132 - 2.055234886
39 RY*(18)N1 868 0.000000235 - 4.737429991
40 RY*(19)N1 869 0.000002679 - 1.501418504
41 RY*(20)N1 870 0.000006753 - 3.637359350
42 RY*(21)N1 871 0.000000977 - 4.232523604
43 RY*(22)N1 872 0.000000732 - 4.536147779
44 RY*(1)C2 873 0.004515706 - 0.811021275
45 RY*(2)C2 874 0.002787417 - 0.964865233
46 RY*(3)C2 875 0.001251672 - 1.151405841
47 RY*(4)C2 876 0.001043946 - 1.142071287
48 RY*(5)C2 877 0.000684234 - 1.096908151
49 RY*(6)C2 878 0.000424698 - 1.297128534
50 RY*(7)C2 879 0.000375514 - 1.748568173
51 RY*(8)C2 880 0.000160021 - 1.413326502
52 RY*(9)C2 881 0.000156014 - 1.615762783
53 RY*(10)C2 882 0.000109323 - 2.005565857
54 RY*(11)C2 883 0.000059243 - 1.845147044
55 RY*(12)C2 884 0.000000522 - 2.325435033
56 RY*(13)C2 885 0.000005012 - 2.000824851
57 RY*(14)C2 886 0.000001867 - 3.103621983
58 RY*(15)C2 887 0.000000160 - 22.989803727
59 RY*(16)C2 888 0.000001974 - 2.632464837
60 RY*(17)C2 889 0.000005655 - 1.669948423
61 RY*(18)C2 890 0.000004521 - 2.675500197
62 RY*(19)C2 891 0.000008609 - 1.833447988
63 RY*(20)C2 892 0.000003593 - 2.868148134
64 RY*(21)C2 893 0.000004526 - 0.883617860
65 RY*(22)C2 894 0.000001760 - 3.059083730
66 RY*(1)C3 895 0.005245516 - 0.772084624
67 RY*(2)C3 896 0.003028076 - 0.842952281
68 RY*(3)C3 897 0.002225965 - 1.310683525
69 RY*(4)C3 898 0.001303661 - 1.320852965
70 RY*(5)C3 899 0.000870247 - 1.136710371
71 RY*(6)C3 900 0.000708875 - 1.319786991
72 RY*(7)C3 901 0.000323527 - 1.869042685
73 RY*(8)C3 902 0.000168766 - 1.519427977
74 RY*(9)C3 903 0.000131753 - 0.913989272
75 RY*(10)C3 904 0.000029718 - 2.234369653
76 RY*(11)C3 905 0.000002678 - 0.337807468
77 RY*(12)C3 906 0.000001608 - 2.936514637
78 RY*(13)C3 907 0.000000066 - 22.911467043
79 RY*(14)C3 908 0.000005245 - 2.780195461
80 RY*(15)C3 909 0.000001179 - 1.348962442
81 RY*(16)C3 910 0.000001736 - 2.914027366
82 RY*(17)C3 911 0.000004550 - 2.635884328
83 RY*(18)C3 912 0.000001727 - 2.882305007
84 RY*(19)C3 913 0.000003748 - 1.840888285
85 RY*(20)C3 914 0.000002811 - 1.969047552
86 RY*(21)C3 915 0.000006548 - 1.442055332
87 RY*(22)C3 916 0.000002701 - 2.910692780
88 RY*(1)O4 917 0.002533284 - 0.703053467
89 RY*(2)O4 918 0.000990789 - 0.938093764
90 RY*(3)O4 919 0.000551167 - 0.809362650
91 RY*(4)O4 920 0.000197797 - 1.356062764
92 RY*(5)O4 921 0.000061478 - 1.812599178
93 RY*(6)O4 922 0.000043048 - 1.168081312
94 RY*(7)O4 923 0.000007553 - 2.191827224
95 RY*(8)O4 924 0.000000027 - 49.391104159
96 RY*(9)O4 925 0.000000408 - 5.054507937
97 RY*(10)O4 926 0.000002296 - 5.186277181
98 RY*(11)O4 927 0.000001757 - 0.921314842
99 RY*(12)O4 928 0.000000776 - 4.956824268
100 RY*(13)O4 929 0.000003926 - 2.001279344
101 RY*(14)O4 930 0.000000660 - 6.968225225
102 RY*(15)O4 931 0.000003718 - 1.897628484
103 RY*(16)O4 932 0.000000270 - 6.812085544
104 RY*(17)O4 933 0.000001215 - 1.888562737
105 RY*(18)O4 934 0.000000198 - 6.896902018
106 RY*(19)O4 935 0.000005755 - 1.534920502
107 RY*(20)O4 936 0.000000990 - 7.001223918
108 RY*(21)O4 937 0.000005630 - 1.988473905
109 RY*(22)O4 938 0.000000480 - 6.876177417
110 RY*(1)H5 939 0.002484938 - 1.006418291
111 RY*(2)H5 940 0.001449480 - 1.710483120
112 RY*(3)H5 941 0.000683138 - 1.928732522
113 RY*(4)H5 942 0.000446040 - 1.962663321
114 RY*(5)H5 943 0.000005372 - 2.683332561
115 RY*(1)C6 944 0.002935916 - 0.877233676
116 RY*(2)C6 945 0.001293712 - 1.139719066
117 RY*(3)C6 946 0.001088549 - 1.305714818
118 RY*(4)C6 947 0.000500033 - 0.837604560
119 RY*(5)C6 948 0.000154513 - 1.208188590
120 RY*(6)C6 949 0.000079179 - 0.676503634
121 RY*(7)C6 950 0.000050519 - 2.114027584
122 RY*(8)C6 951 0.000013316 - 2.192059812
123 RY*(9)C6 952 0.000001428 - 3.140669071
124 RY*(10)C6 953 0.000007772 - 0.372715276
125 RY*(11)C6 954 0.000000547 - 0.382168275
126 RY*(12)C6 955 0.000000639 - 3.070383231
127 RY*(13)C6 956 0.000000458 - 2.256559644
128 RY*(14)C6 957 0.000001735 - 2.718407149
129 RY*(15)C6 958 0.000004671 - 2.281584626
130 RY*(16)C6 959 0.000001167 - 2.545232637
131 RY*(17)C6 960 0.000000561 - 2.641581916
132 RY*(18)C6 961 0.000000026 - 23.144234341
133 RY*(19)C6 962 0.000005752 - 2.506044217
134 RY*(20)C6 963 0.000000710 - 1.147207567
135 RY*(21)C6 964 0.000000240 - 2.492922396
136 RY*(22)C6 965 0.000001025 - 2.796279141
137 RY*(1)H7 966 0.000433758 - 0.632314697
138 RY*(2)H7 967 0.000149407 - 1.865457114
139 RY*(3)H7 968 0.000102662 - 2.029067702
140 RY*(4)H7 969 0.000082535 - 1.952553508
141 RY*(5)H7 970 0.000025981 - 2.734030520
142 RY*(1)H8 971 0.000915687 - 0.652008334
143 RY*(2)H8 972 0.000168878 - 1.982417577
144 RY*(3)H8 973 0.000111832 - 1.893303836
145 RY*(4)H8 974 0.000079026 - 2.018982053
146 RY*(5)H8 975 0.000030434 - 2.725551839
147 RY*(1)H9 976 0.002078351 - 0.608028665
148 RY*(2)H9 977 0.000125705 - 2.047206764
149 RY*(3)H9 978 0.000104832 - 1.821136124
150 RY*(4)H9 979 0.000077929 - 2.104038622
151 RY*(5)H9 980 0.000040212 - 2.663420975
152 RY*(1)H10 981 0.001307021 - 0.893626782
153 RY*(2)H10 982 0.000606282 - 1.954145832
154 RY*(3)H10 983 0.000231111 - 2.164815858
155 RY*(4)H10 984 0.000132852 - 2.424872007
156 RY*(5)H10 985 0.000034071 - 2.598099950
157 RY*(1)H11 986 0.002069799 - 0.643992293
158 RY*(2)H11 987 0.000187601 - 2.075252526
159 RY*(3)H11 988 0.000094056 - 2.252729684
160 RY*(4)H11 989 0.000064510 - 2.072176782
161 RY*(5)H11 990 0.000060590 - 2.759890498
162 RY*(1)H12 991 0.000921897 - 0.624096004
163 RY*(2)H12 992 0.000161162 - 2.054477282
164 RY*(3)H12 993 0.000112598 - 2.085614243
165 RY*(4)H12 994 0.000081640 - 2.190860252
166 RY*(5)H12 995 0.000029226 - 2.919231500
167 RY*(1)H13 996 0.001795052 - 0.843482340
168 RY*(2)H13 997 0.000198718 - 1.952999423
169 RY*(3)H13 998 0.000081979 - 2.235101086
170 RY*(4)H13 999 0.000066224 - 2.128420287
171 RY*(5)H13 1000 0.000048975 - 2.885526659
172 RY*(1)H14 1001 0.002142312 - 0.716958687
173 RY*(2)H14 1002 0.000207237 - 2.083282844
174 RY*(3)H14 1003 0.000128026 - 2.147581452
175 RY*(4)H14 1004 0.000070411 - 2.225354842
176 RY*(5)H14 1005 0.000039271 - 2.821092526
177 BD*(1)N1-C2 0.018182185 - 0.344922514
178 BD*(1)N1-C6 0.006144600 - 0.352512165
179 BD*(1)N1-H10 0.016838965 - 0.405975919
180 BD*(1)C2-C3 0.024420562 - 0.381522047
181 BD*(1)C2-H13 0.019676603 - 0.387823200
182 BD*(1)C2-H14 0.030864303 - 0.374473742
183 BD*(1)C3-O4 0.013317683 - 0.299689853
184 BD*(1)C3-H11 0.033346561 - 0.368711945
185 BD*(1)C3-H12 0.018492755 - 0.386857181
186 BD*(1)O4-H5 0.015230723 - 0.442613384
187 BD*(1)C6-H7 0.007155380 - 0.390637571
188 BD*(1)C6-H8 0.012611871 - 0.387371428
189 BD*(1)C6-H9 0.025988831 - 0.374664754

Quote

THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM