WebMO Job Summary

635945: E - Anti Anti - C1 - NBO, Import - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry C9H7NO3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -627.467851472 Hartree
Dipole Moment 5.3923 Debye
Server (0)
CPU time 137.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.2313278 0.04107267435
b 0.5122067 0.01708537644
c 0.3655514 0.01219348220

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.19418 Ha
2 - 2 - -19.19322 Ha
3 - 2 - -19.14702 Ha
4 - 2 - -14.58501 Ha
5 - 2 - -10.27769 Ha
6 - 2 - -10.2722 Ha
7 - 2 - -10.25134 Ha
8 - 2 - -10.23557 Ha
9 - 2 - -10.23348 Ha
10 - 2 - -10.23268 Ha
11 - 2 - -10.23098 Ha
12 - 2 - -10.2304 Ha
13 - 2 - -10.21423 Ha
14 - 2 - -1.23707 Ha
15 - 2 - -1.06364 Ha
16 - 2 - -1.04126 Ha
17 - 2 - -0.90976 Ha
18 - 2 - -0.83364 Ha
19 - 2 - -0.82193 Ha
20 - 2 - -0.77592 Ha
21 - 2 - -0.71944 Ha
22 - 2 - -0.67305 Ha
23 - 2 - -0.63105 Ha
24 - 2 - -0.60848 Ha
25 - 2 - -0.57913 Ha
26 - 2 - -0.56387 Ha
27 - 2 - -0.54516 Ha
28 - 2 - -0.52523 Ha
29 - 2 - -0.52156 Ha
30 - 2 - -0.49827 Ha
31 - 2 - -0.48229 Ha
32 - 2 - -0.46914 Ha
33 - 2 - -0.46677 Ha
34 - 2 - -0.42675 Ha
35 - 2 - -0.41692 Ha
36 - 2 - -0.41058 Ha
37 - 2 - -0.39604 Ha
38 - 2 - -0.39355 Ha
39 - 2 - -0.38853 Ha
40 - 2 - -0.33186 Ha
41 - 2 - -0.32114 Ha
42 - 2 - -0.31536 Ha
43 - 2 - -0.30303 Ha
44 - 2 - -0.29019 Ha
45 - 2 - -0.26687 Ha
46 - 2 - -0.25691 Ha
47 - 0 - -0.10586 Ha
48 - 0 - -0.07754 Ha
49 - 0 - -0.02528 Ha
50 - 0 - -0.01065 Ha
51 - 0 - 0.05502 Ha
52 - 0 - 0.06881 Ha
53 - 0 - 0.09751 Ha
54 - 0 - 0.12477 Ha
55 - 0 - 0.12785 Ha
56 - 0 - 0.13855 Ha
57 - 0 - 0.14238 Ha
58 - 0 - 0.15884 Ha
59 - 0 - 0.16679 Ha
60 - 0 - 0.18492 Ha
61 - 0 - 0.2268 Ha
62 - 0 - 0.25194 Ha
63 - 0 - 0.26005 Ha
64 - 0 - 0.26478 Ha
65 - 0 - 0.28193 Ha
66 - 0 - 0.30025 Ha
67 - 0 - 0.31819 Ha
68 - 0 - 0.365 Ha
69 - 0 - 0.37479 Ha
70 - 0 - 0.389 Ha
71 - 0 - 0.46358 Ha
72 - 0 - 0.47261 Ha
73 - 0 - 0.48613 Ha
74 - 0 - 0.50267 Ha
75 - 0 - 0.50641 Ha
76 - 0 - 0.52288 Ha
77 - 0 - 0.5443 Ha
78 - 0 - 0.55236 Ha
79 - 0 - 0.55918 Ha
80 - 0 - 0.56268 Ha
81 - 0 - 0.57018 Ha
82 - 0 - 0.57598 Ha
83 - 0 - 0.57873 Ha
84 - 0 - 0.58554 Ha
85 - 0 - 0.61552 Ha
86 - 0 - 0.6211 Ha
87 - 0 - 0.64333 Ha
88 - 0 - 0.64898 Ha
89 - 0 - 0.67073 Ha
90 - 0 - 0.68449 Ha
91 - 0 - 0.69922 Ha
92 - 0 - 0.71685 Ha
93 - 0 - 0.76136 Ha
94 - 0 - 0.77319 Ha
95 - 0 - 0.79255 Ha
96 - 0 - 0.80143 Ha
97 - 0 - 0.8035 Ha
98 - 0 - 0.81085 Ha
99 - 0 - 0.82015 Ha
100 - 0 - 0.83131 Ha
101 - 0 - 0.85261 Ha
102 - 0 - 0.86877 Ha
103 - 0 - 0.87444 Ha
104 - 0 - 0.88472 Ha
105 - 0 - 0.9123 Ha
106 - 0 - 0.91681 Ha
107 - 0 - 0.92982 Ha
108 - 0 - 0.95643 Ha
109 - 0 - 0.96743 Ha
110 - 0 - 0.98589 Ha
111 - 0 - 0.99074 Ha
112 - 0 - 1.01002 Ha
113 - 0 - 1.02636 Ha
114 - 0 - 1.04258 Ha
115 - 0 - 1.05252 Ha
116 - 0 - 1.07241 Ha
117 - 0 - 1.0871 Ha
118 - 0 - 1.102 Ha
119 - 0 - 1.12543 Ha
120 - 0 - 1.16008 Ha
121 - 0 - 1.17996 Ha
122 - 0 - 1.18478 Ha
123 - 0 - 1.23231 Ha
124 - 0 - 1.2391 Ha
125 - 0 - 1.2633 Ha
126 - 0 - 1.33378 Ha
127 - 0 - 1.33944 Ha
128 - 0 - 1.37216 Ha
129 - 0 - 1.40216 Ha
130 - 0 - 1.40704 Ha
131 - 0 - 1.42113 Ha
132 - 0 - 1.4457 Ha
133 - 0 - 1.45662 Ha
134 - 0 - 1.46458 Ha
135 - 0 - 1.49699 Ha
136 - 0 - 1.50974 Ha
137 - 0 - 1.54206 Ha
138 - 0 - 1.5721 Ha
139 - 0 - 1.6023 Ha
140 - 0 - 1.64198 Ha
141 - 0 - 1.68527 Ha
142 - 0 - 1.71267 Ha
143 - 0 - 1.7362 Ha
144 - 0 - 1.76349 Ha
145 - 0 - 1.77674 Ha
146 - 0 - 1.79048 Ha
147 - 0 - 1.79741 Ha
148 - 0 - 1.80541 Ha
149 - 0 - 1.831 Ha
150 - 0 - 1.8362 Ha
151 - 0 - 1.86136 Ha
152 - 0 - 1.88516 Ha
153 - 0 - 1.91284 Ha
154 - 0 - 1.94658 Ha
155 - 0 - 1.96546 Ha
156 - 0 - 1.97083 Ha
157 - 0 - 1.9871 Ha
158 - 0 - 2.00928 Ha
159 - 0 - 2.02878 Ha
160 - 0 - 2.05118 Ha
161 - 0 - 2.08505 Ha
162 - 0 - 2.09671 Ha
163 - 0 - 2.10925 Ha
164 - 0 - 2.12925 Ha
165 - 0 - 2.14899 Ha
166 - 0 - 2.19794 Ha
167 - 0 - 2.20617 Ha
168 - 0 - 2.22003 Ha
169 - 0 - 2.25372 Ha
170 - 0 - 2.28268 Ha
171 - 0 - 2.30397 Ha
172 - 0 - 2.32087 Ha
173 - 0 - 2.39927 Ha
174 - 0 - 2.40889 Ha
175 - 0 - 2.45225 Ha
176 - 0 - 2.49301 Ha
177 - 0 - 2.54903 Ha
178 - 0 - 2.56223 Ha
179 - 0 - 2.59074 Ha
180 - 0 - 2.59992 Ha
181 - 0 - 2.60304 Ha
182 - 0 - 2.65138 Ha
183 - 0 - 2.66097 Ha
184 - 0 - 2.70075 Ha
185 - 0 - 2.72434 Ha
186 - 0 - 2.77557 Ha
187 - 0 - 2.80995 Ha
188 - 0 - 2.85411 Ha
189 - 0 - 2.87399 Ha
190 - 0 - 2.89096 Ha
191 - 0 - 2.94445 Ha
192 - 0 - 3.01159 Ha
193 - 0 - 3.01933 Ha
194 - 0 - 3.0554 Ha
195 - 0 - 3.21216 Ha
196 - 0 - 3.39514 Ha
197 - 0 - 3.7075 Ha
198 - 0 - 3.85839 Ha
199 - 0 - 3.89485 Ha
200 - 0 - 3.93195 Ha
201 - 0 - 4.05072 Ha
202 - 0 - 4.07929 Ha
203 - 0 - 4.0899 Ha
204 - 0 - 4.1215 Ha
205 - 0 - 4.20374 Ha
206 - 0 - 4.31364 Ha
207 - 0 - 4.34155 Ha
208 - 0 - 4.43711 Ha
209 - 0 - 4.69901 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.22059  
2 C -0.20207  
3 C -0.20113  
4 C -0.05774  
5 C 0.08184  
6 C -0.20639  
7 H 0.27465  
8 N 0.51153  
9 O -0.37804  
10 O -0.37591  
11 C -0.16031  
12 C -0.30644  
13 C 0.36519  
14 O -0.51782  
15 H 0.14364  
16 H 0.24035  
17 H 0.25751  
18 H 0.25087  
19 H 0.24999  
20 H 0.25090  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1S) - ********** Hartree
2 C1 Val(2S) - ********** Hartree
3 C1 Ryd(3S) - ********** Hartree
4 C1 Ryd(4S) - ********** Hartree
5 C1 Val(2p) - ********** Hartree
6 C1 Ryd(3p) - ********** Hartree
7 C1 Val(2p) - ********** Hartree
8 C1 Ryd(3p) - ********** Hartree
9 C1 Val(2p) - ********** Hartree
10 C1 Ryd(3p) - ********** Hartree
11 C1 Ryd(3d) - ********** Hartree
12 C1 Ryd(3d) - ********** Hartree
13 C1 Ryd(3d) - ********** Hartree
14 C1 Ryd(3d) - ********** Hartree
15 C1 Ryd(3d) - ********** Hartree
16 C2 Cor(1S) - ********** Hartree
17 C2 Val(2S) - ********** Hartree
18 C2 Ryd(3S) - ********** Hartree
19 C2 Ryd(4S) - ********** Hartree
20 C2 Val(2p) - ********** Hartree
21 C2 Ryd(3p) - ********** Hartree
22 C2 Val(2p) - ********** Hartree
23 C2 Ryd(3p) - ********** Hartree
24 C2 Val(2p) - ********** Hartree
25 C2 Ryd(3p) - ********** Hartree
26 C2 Ryd(3d) - ********** Hartree
27 C2 Ryd(3d) - ********** Hartree
28 C2 Ryd(3d) - ********** Hartree
29 C2 Ryd(3d) - ********** Hartree
30 C2 Ryd(3d) - ********** Hartree
31 C3 Cor(1S) - ********** Hartree
32 C3 Val(2S) - ********** Hartree
33 C3 Ryd(3S) - ********** Hartree
34 C3 Ryd(4S) - ********** Hartree
35 C3 Val(2p) - ********** Hartree
36 C3 Ryd(3p) - ********** Hartree
37 C3 Val(2p) - ********** Hartree
38 C3 Ryd(3p) - ********** Hartree
39 C3 Val(2p) - ********** Hartree
40 C3 Ryd(3p) - ********** Hartree
41 C3 Ryd(3d) - ********** Hartree
42 C3 Ryd(3d) - ********** Hartree
43 C3 Ryd(3d) - ********** Hartree
44 C3 Ryd(3d) - ********** Hartree
45 C3 Ryd(3d) - ********** Hartree
46 C4 Cor(1S) - ********** Hartree
47 C4 Val(2S) - ********** Hartree
48 C4 Ryd(3S) - ********** Hartree
49 C4 Ryd(4S) - ********** Hartree
50 C4 Val(2p) - ********** Hartree
51 C4 Ryd(3p) - ********** Hartree
52 C4 Val(2p) - ********** Hartree
53 C4 Ryd(3p) - ********** Hartree
54 C4 Val(2p) - ********** Hartree
55 C4 Ryd(3p) - ********** Hartree
56 C4 Ryd(3d) - ********** Hartree
57 C4 Ryd(3d) - ********** Hartree
58 C4 Ryd(3d) - ********** Hartree
59 C4 Ryd(3d) - ********** Hartree
60 C4 Ryd(3d) - ********** Hartree
61 C5 Cor(1S) - ********** Hartree
62 C5 Val(2S) - ********** Hartree
63 C5 Ryd(3S) - ********** Hartree
64 C5 Ryd(4S) - ********** Hartree
65 C5 Val(2p) - ********** Hartree
66 C5 Ryd(3p) - ********** Hartree
67 C5 Val(2p) - ********** Hartree
68 C5 Ryd(3p) - ********** Hartree
69 C5 Val(2p) - ********** Hartree
70 C5 Ryd(3p) - ********** Hartree
71 C5 Ryd(3d) - ********** Hartree
72 C5 Ryd(3d) - ********** Hartree
73 C5 Ryd(3d) - ********** Hartree
74 C5 Ryd(3d) - ********** Hartree
75 C5 Ryd(3d) - ********** Hartree
76 C6 Cor(1S) - ********** Hartree
77 C6 Val(2S) - ********** Hartree
78 C6 Ryd(3S) - ********** Hartree
79 C6 Ryd(4S) - ********** Hartree
80 C6 Val(2p) - ********** Hartree
81 C6 Ryd(3p) - ********** Hartree
82 C6 Val(2p) - ********** Hartree
83 C6 Ryd(3p) - ********** Hartree
84 C6 Val(2p) - ********** Hartree
85 C6 Ryd(3p) - ********** Hartree
86 C6 Ryd(3d) - ********** Hartree
87 C6 Ryd(3d) - ********** Hartree
88 C6 Ryd(3d) - ********** Hartree
89 C6 Ryd(3d) - ********** Hartree
90 C6 Ryd(3d) - ********** Hartree
91 H7 Val(1S) - ********** Hartree
92 H7 Ryd(2S) - ********** Hartree
93 N8 Cor(1S) - ********** Hartree
94 N8 Val(2S) - ********** Hartree
95 N8 Ryd(3S) - ********** Hartree
96 N8 Ryd(4S) - ********** Hartree
97 N8 Val(2p) - ********** Hartree
98 N8 Ryd(3p) - ********** Hartree
99 N8 Val(2p) - ********** Hartree
100 N8 Ryd(3p) - ********** Hartree
101 N8 Val(2p) - ********** Hartree
102 N8 Ryd(3p) - ********** Hartree
103 N8 Ryd(3d) - ********** Hartree
104 N8 Ryd(3d) - ********** Hartree
105 N8 Ryd(3d) - ********** Hartree
106 N8 Ryd(3d) - ********** Hartree
107 N8 Ryd(3d) - ********** Hartree
108 O9 Cor(1S) - ********** Hartree
109 O9 Val(2S) - ********** Hartree
110 O9 Ryd(3S) - ********** Hartree
111 O9 Ryd(4S) - ********** Hartree
112 O9 Val(2p) - ********** Hartree
113 O9 Ryd(3p) - ********** Hartree
114 O9 Val(2p) - ********** Hartree
115 O9 Ryd(3p) - ********** Hartree
116 O9 Val(2p) - ********** Hartree
117 O9 Ryd(3p) - ********** Hartree
118 O9 Ryd(3d) - ********** Hartree
119 O9 Ryd(3d) - ********** Hartree
120 O9 Ryd(3d) - ********** Hartree
121 O9 Ryd(3d) - ********** Hartree
122 O9 Ryd(3d) - ********** Hartree
123 O10 Cor(1S) - ********** Hartree
124 O10 Val(2S) - ********** Hartree
125 O10 Ryd(3S) - ********** Hartree
126 O10 Ryd(4S) - ********** Hartree
127 O10 Val(2p) - ********** Hartree
128 O10 Ryd(3p) - ********** Hartree
129 O10 Val(2p) - ********** Hartree
130 O10 Ryd(3p) - ********** Hartree
131 O10 Val(2p) - ********** Hartree
132 O10 Ryd(3p) - ********** Hartree
133 O10 Ryd(3d) - ********** Hartree
134 O10 Ryd(3d) - ********** Hartree
135 O10 Ryd(3d) - ********** Hartree
136 O10 Ryd(3d) - ********** Hartree
137 O10 Ryd(3d) - ********** Hartree
138 C11 Cor(1S) - ********** Hartree
139 C11 Val(2S) - ********** Hartree
140 C11 Ryd(3S) - ********** Hartree
141 C11 Ryd(4S) - ********** Hartree
142 C11 Val(2p) - ********** Hartree
143 C11 Ryd(3p) - ********** Hartree
144 C11 Val(2p) - ********** Hartree
145 C11 Ryd(3p) - ********** Hartree
146 C11 Val(2p) - ********** Hartree
147 C11 Ryd(3p) - ********** Hartree
148 C11 Ryd(3d) - ********** Hartree
149 C11 Ryd(3d) - ********** Hartree
150 C11 Ryd(3d) - ********** Hartree
151 C11 Ryd(3d) - ********** Hartree
152 C11 Ryd(3d) - ********** Hartree
153 C12 Cor(1S) - ********** Hartree
154 C12 Val(2S) - ********** Hartree
155 C12 Ryd(3S) - ********** Hartree
156 C12 Ryd(4S) - ********** Hartree
157 C12 Val(2p) - ********** Hartree
158 C12 Ryd(3p) - ********** Hartree
159 C12 Val(2p) - ********** Hartree
160 C12 Ryd(3p) - ********** Hartree
161 C12 Val(2p) - ********** Hartree
162 C12 Ryd(3p) - ********** Hartree
163 C12 Ryd(3d) - ********** Hartree
164 C12 Ryd(3d) - ********** Hartree
165 C12 Ryd(3d) - ********** Hartree
166 C12 Ryd(3d) - ********** Hartree
167 C12 Ryd(3d) - ********** Hartree
168 C13 Cor(1S) - ********** Hartree
169 C13 Val(2S) - ********** Hartree
170 C13 Ryd(3S) - ********** Hartree
171 C13 Ryd(4S) - ********** Hartree
172 C13 Val(2p) - ********** Hartree
173 C13 Ryd(3p) - ********** Hartree
174 C13 Val(2p) - ********** Hartree
175 C13 Ryd(3p) - ********** Hartree
176 C13 Val(2p) - ********** Hartree
177 C13 Ryd(3p) - ********** Hartree
178 C13 Ryd(3d) - ********** Hartree
179 C13 Ryd(3d) - ********** Hartree
180 C13 Ryd(3d) - ********** Hartree
181 C13 Ryd(3d) - ********** Hartree
182 C13 Ryd(3d) - ********** Hartree
183 O14 Cor(1S) - ********** Hartree
184 O14 Val(2S) - ********** Hartree
185 O14 Ryd(3S) - ********** Hartree
186 O14 Ryd(4S) - ********** Hartree
187 O14 Val(2p) - ********** Hartree
188 O14 Ryd(3p) - ********** Hartree
189 O14 Val(2p) - ********** Hartree
190 O14 Ryd(3p) - ********** Hartree
191 O14 Val(2p) - ********** Hartree
192 O14 Ryd(3p) - ********** Hartree
193 O14 Ryd(3d) - ********** Hartree
194 O14 Ryd(3d) - ********** Hartree
195 O14 Ryd(3d) - ********** Hartree
196 O14 Ryd(3d) - ********** Hartree
197 O14 Ryd(3d) - ********** Hartree
198 H15 Val(1S) - ********** Hartree
199 H15 Ryd(2S) - ********** Hartree
200 H16 Val(1S) - ********** Hartree
201 H16 Ryd(2S) - ********** Hartree
202 H17 Val(1S) - ********** Hartree
203 H17 Ryd(2S) - ********** Hartree
204 H18 Val(1S) - ********** Hartree
205 H18 Ryd(2S) - ********** Hartree
206 H19 Val(1S) - ********** Hartree
207 H19 Ryd(2S) - ********** Hartree
208 H20 Val(1S) - ********** Hartree
209 H20 Ryd(2S) - ********** Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 BD(1)C1(C2) 1s(34.95%)p1.86(65.01%)d0.00(0.04%) - ********** Hartree
2 BD(1)C2(C1) 2s(34.98%)p1.86(64.98%)d0.00(0.04%) - ********** Hartree
3 BD(1)C1(C6) 1s(34.79%)p1.87(65.17%)d0.00(0.04%) - ********** Hartree
4 BD(1)C6(C1) 6s(35.71%)p1.80(64.25%)d0.00(0.04%) - ********** Hartree
5 BD(2)C1(C6) 1s(0.00%)p1.00(99.95%)d0.00(0.05%) - ********** Hartree
6 BD(2)C6(C1) 6s(0.00%)p1.00(99.95%)d0.00(0.05%) - ********** Hartree
7 BD(1)C1(H20) 1s(30.22%)p2.31(69.73%)d0.00(0.05%) - ********** Hartree
8 BD(1)H20(C1) 20s(100.00%) - ********** Hartree
9 BD(1)C2(C3) 2s(35.12%)p1.85(64.84%)d0.00(0.04%) - ********** Hartree
10 BD(1)C3(C2) 3s(35.77%)p1.79(64.20%)d0.00(0.04%) - ********** Hartree
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.95%)d0.00(0.05%) - ********** Hartree
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) - ********** Hartree
13 BD(1)C2(H19) 2s(29.87%)p2.35(70.08%)d0.00(0.05%) - ********** Hartree
14 BD(1)H19(C2) 19s(100.00%) - ********** Hartree
15 BD(1)C3(C4) 3s(34.45%)p1.90(65.51%)d0.00(0.04%) - ********** Hartree
16 BD(1)C4(C3) 4s(33.71%)p1.97(66.25%)d0.00(0.03%) - ********** Hartree
17 BD(1)C3(H18) 3s(29.74%)p2.36(70.21%)d0.00(0.05%) - ********** Hartree
18 BD(1)H18(C3) 18s(100.00%) - ********** Hartree
19 BD(1)C4(C5) 4s(33.34%)p2.00(66.62%)d0.00(0.04%) - ********** Hartree
20 BD(1)C5(C4) 5s(38.14%)p1.62(61.83%)d0.00(0.03%) - ********** Hartree
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.03%) - ********** Hartree
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.99%)d0.00(0.01%) - ********** Hartree
23 BD(1)C4(C11) 4s(32.90%)p2.04(67.07%)d0.00(0.03%) - ********** Hartree
24 BD(1)C11(C4) 11s(32.83%)p2.04(67.13%)d0.00(0.05%) - ********** Hartree
25 BD(1)C5(C6) 5s(37.69%)p1.65(62.27%)d0.00(0.03%) - ********** Hartree
26 BD(1)C6(C5) 6s(33.66%)p1.97(66.29%)d0.00(0.05%) - ********** Hartree
27 BD(1)C5(N8) 5s(24.10%)p3.14(75.76%)d0.01(0.14%) - ********** Hartree
28 BD(1)N8(C5) 8s(36.23%)p1.76(63.74%)d0.00(0.03%) - ********** Hartree
29 BD(1)C6(H7) 6s(30.60%)p2.27(69.36%)d0.00(0.05%) - ********** Hartree
30 BD(1)H7(C6) 7s(100.00%) - ********** Hartree
31 BD(1)N8(O9) 8s(31.70%)p2.15(68.19%)d0.00(0.11%) - ********** Hartree
32 BD(1)O9(N8) 9s(24.55%)p3.07(75.31%)d0.01(0.14%) - ********** Hartree
33 BD(1)N8(O10) 8s(31.90%)p2.13(67.99%)d0.00(0.11%) - ********** Hartree
34 BD(1)O10(N8) 10s(24.88%)p3.01(74.98%)d0.01(0.14%) - ********** Hartree
35 BD(2)N8(O10) 8s(0.05%)p99.99(99.68%)d5.33(0.27%) - ********** Hartree
36 BD(2)O10(N8) 10s(0.21%)p99.99(99.54%)d1.16(0.25%) - ********** Hartree
37 BD(1)C11(C12) 11s(37.94%)p1.63(62.03%)d0.00(0.04%) - ********** Hartree
38 BD(1)C12(C11) 12s(37.66%)p1.65(62.30%)d0.00(0.04%) - ********** Hartree
39 BD(2)C11(C12) 11s(0.13%)p99.99(99.80%)d0.49(0.06%) - ********** Hartree
40 BD(2)C12(C11) 12s(0.08%)p99.99(99.86%)d0.81(0.06%) - ********** Hartree
41 BD(1)C11(H17) 11s(29.11%)p2.43(70.84%)d0.00(0.06%) - ********** Hartree
42 BD(1)H17(C11) 17s(100.00%) - ********** Hartree
43 BD(1)C12(C13) 12s(31.97%)p2.13(67.99%)d0.00(0.04%) - ********** Hartree
44 BD(1)C13(C12) 13s(36.81%)p1.72(63.14%)d0.00(0.06%) - ********** Hartree
45 BD(1)C12(H16) 12s(30.32%)p2.30(69.63%)d0.00(0.05%) - ********** Hartree
46 BD(1)H16(C12) 16s(100.00%) - ********** Hartree
47 BD(1)C13(O14) 13s(31.42%)p2.18(68.46%)d0.00(0.11%) - ********** Hartree
48 BD(1)O14(C13) 14s(41.40%)p1.41(58.22%)d0.01(0.38%) - ********** Hartree
49 BD(2)C13(O14) 13s(0.00%)p1.00(99.85%)d0.00(0.15%) - ********** Hartree
50 BD(2)O14(C13) 14s(0.01%)p1.00(99.66%)d0.00(0.33%) - ********** Hartree
51 BD(1)C13(H15) 13s(31.84%)p2.14(68.08%)d0.00(0.08%) - ********** Hartree
52 BD(1)H15(C13) 15s(100.00%) - ********** Hartree
53 CR(1)C1 s(100.00%)p0.00(0.00%) - ********** Hartree
54 CR(1)C2 s(100.00%)p0.00(0.00%) - ********** Hartree
55 CR(1)C3 s(100.00%)p0.00(0.00%) - ********** Hartree
56 CR(1)C4 s(100.00%)p0.00(0.00%) - ********** Hartree
57 CR(1)C5 s(100.00%) - ********** Hartree
58 CR(1)C6 s(100.00%)p0.00(0.00%) - ********** Hartree
59 CR(1)N8 s(100.00%) - ********** Hartree
60 CR(1)O9 s(100.00%)p0.00(0.00%) - ********** Hartree
61 CR(1)O10 s(100.00%)p0.00(0.00%) - ********** Hartree
62 CR(1)C11 s(100.00%)p0.00(0.00%) - ********** Hartree
63 CR(1)C12 s(100.00%)p0.00(0.00%) - ********** Hartree
64 CR(1)C13 s(100.00%)p0.00(0.00%) - ********** Hartree
65 CR(1)O14 s(100.00%)p0.00(0.00%) - ********** Hartree
66 LP(1)O9 s(74.86%)p0.34(25.14%)d0.00(0.00%) - ********** Hartree
67 LP(2)O9 s(0.35%)p99.99(99.55%)d0.28(0.10%) - ********** Hartree
68 LP(3)O9 s(0.37%)p99.99(99.42%)d0.57(0.21%) - ********** Hartree
69 LP(1)O10 s(74.95%)p0.33(25.04%)d0.00(0.00%) - ********** Hartree
70 LP(2)O10 s(0.08%)p99.99(99.82%)d1.31(0.10%) - ********** Hartree
71 LP(1)O14 s(58.57%)p0.71(41.38%)d0.00(0.05%) - ********** Hartree
72 LP(2)O14 s(0.01%)p1.00(99.77%)d0.00(0.22%) - ********** Hartree
73 RY*(1)C1 s(0.42%)p99.99(91.82%)d18.66(7.76%) - ********** Hartree
74 RY*(2)C1 s(0.10%)p99.99(98.72%)d12.44(1.19%) - ********** Hartree
75 RY*(3)C1 s(0.03%)p46.34(1.38%)d99.99(98.59%) - ********** Hartree
76 RY*(4)C1 s(0.14%)p99.99(89.26%)d75.55(10.60%) - ********** Hartree
77 RY*(5)C1 s(97.50%)p0.00(0.27%)d0.02(2.23%) - ********** Hartree
78 RY*(6)C1 s(0.61%)p2.04(1.24%)d99.99(98.15%) - ********** Hartree
79 RY*(7)C1 s(55.74%)p0.01(0.62%)d0.78(43.64%) - ********** Hartree
80 RY*(8)C1 s(9.51%)p0.79(7.49%)d8.72(83.00%) - ********** Hartree
81 RY*(9)C1 s(0.24%)p37.81(9.06%)d99.99(90.70%) - ********** Hartree
82 RY*(10)C1 s(35.76%)p0.01(0.26%)d1.79(63.98%) - ********** Hartree
83 RY*(1)C2 s(0.33%)p99.99(92.10%)d23.12(7.57%) - ********** Hartree
84 RY*(2)C2 s(0.36%)p99.99(98.38%)d3.51(1.26%) - ********** Hartree
85 RY*(3)C2 s(0.41%)p0.77(0.32%)d99.99(99.27%) - ********** Hartree
86 RY*(4)C2 s(0.57%)p99.99(89.02%)d18.40(10.41%) - ********** Hartree
87 RY*(5)C2 s(96.96%)p0.01(0.92%)d0.02(2.12%) - ********** Hartree
88 RY*(6)C2 s(0.26%)p4.87(1.29%)d99.99(98.45%) - ********** Hartree
89 RY*(7)C2 s(51.48%)p0.01(0.52%)d0.93(48.00%) - ********** Hartree
90 RY*(8)C2 s(8.02%)p0.92(7.40%)d10.55(84.58%) - ********** Hartree
91 RY*(9)C2 s(0.07%)p99.99(10.16%)d99.99(89.77%) - ********** Hartree
92 RY*(10)C2 s(41.58%)p0.00(0.05%)d1.40(58.38%) - ********** Hartree
93 RY*(1)C3 s(0.01%)p99.99(92.89%)d99.99(7.10%) - ********** Hartree
94 RY*(2)C3 s(0.22%)p99.99(97.86%)d8.61(1.92%) - ********** Hartree
95 RY*(3)C3 s(4.35%)p0.81(3.51%)d21.18(92.14%) - ********** Hartree
96 RY*(4)C3 s(0.72%)p99.99(85.56%)d18.97(13.72%) - ********** Hartree
97 RY*(5)C3 s(90.36%)p0.03(2.38%)d0.08(7.26%) - ********** Hartree
98 RY*(6)C3 s(3.66%)p0.46(1.69%)d25.84(94.65%) - ********** Hartree
99 RY*(7)C3 s(62.74%)p0.00(0.14%)d0.59(37.11%) - ********** Hartree
100 RY*(8)C3 s(1.42%)p4.60(6.52%)d64.95(92.06%) - ********** Hartree
101 RY*(9)C3 s(3.49%)p2.65(9.23%)d25.04(87.29%) - ********** Hartree
102 RY*(10)C3 s(33.06%)p0.01(0.35%)d2.01(66.58%) - ********** Hartree
103 RY*(1)C4 s(0.49%)p99.99(96.85%)d5.45(2.66%) - ********** Hartree
104 RY*(2)C4 s(0.57%)p99.99(94.53%)d8.66(4.91%) - ********** Hartree
105 RY*(3)C4 s(1.12%)p77.25(86.37%)d11.19(12.51%) - ********** Hartree
106 RY*(4)C4 s(1.76%)p0.69(1.22%)d55.10(97.02%) - ********** Hartree
107 RY*(5)C4 s(33.14%)p0.14(4.64%)d1.88(62.21%) - ********** Hartree
108 RY*(6)C4 s(63.60%)p0.11(6.72%)d0.47(29.68%) - ********** Hartree
109 RY*(7)C4 s(1.13%)p3.31(3.76%)d83.83(95.11%) - ********** Hartree
110 RY*(8)C4 s(4.35%)p1.15(4.98%)d20.85(90.67%) - ********** Hartree
111 RY*(9)C4 s(73.81%)p0.01(0.97%)d0.34(25.22%) - ********** Hartree
112 RY*(10)C4 s(20.08%)p0.00(0.06%)d3.98(79.87%) - ********** Hartree
113 RY*(1)C5 s(0.08%)p99.99(99.29%)d7.75(0.63%) - ********** Hartree
114 RY*(2)C5 s(1.17%)p78.30(91.85%)d5.94(6.97%) - ********** Hartree
115 RY*(3)C5 s(20.62%)p3.25(66.98%)d0.60(12.40%) - ********** Hartree
116 RY*(4)C5 s(77.51%)p0.24(18.44%)d0.05(4.06%) - ********** Hartree
117 RY*(5)C5 s(0.15%)p22.07(3.41%)d99.99(96.44%) - ********** Hartree
118 RY*(6)C5 s(0.74%)p3.21(2.39%)d99.99(96.87%) - ********** Hartree
119 RY*(7)C5 s(0.01%)p99.99(10.92%)d99.99(89.07%) - ********** Hartree
120 RY*(8)C5 s(0.60%)p10.97(6.59%)d99.99(92.81%) - ********** Hartree
121 RY*(9)C5 s(78.40%)p0.00(0.24%)d0.27(21.36%) - ********** Hartree
122 RY*(10)C5 s(20.78%)p0.00(0.05%)d3.81(79.17%) - ********** Hartree
123 RY*(1)C6 s(0.07%)p99.99(97.11%)d40.81(2.82%) - ********** Hartree
124 RY*(2)C6 s(0.32%)p99.99(96.08%)d11.23(3.60%) - ********** Hartree
125 RY*(3)C6 s(0.44%)p94.48(41.43%)d99.99(58.13%) - ********** Hartree
126 RY*(4)C6 s(4.15%)p12.29(50.95%)d10.83(44.90%) - ********** Hartree
127 RY*(5)C6 s(90.79%)p0.01(1.34%)d0.09(7.87%) - ********** Hartree
128 RY*(6)C6 s(2.11%)p0.81(1.70%)d45.48(96.18%) - ********** Hartree
129 RY*(7)C6 s(63.30%)p0.00(0.21%)d0.58(36.49%) - ********** Hartree
130 RY*(8)C6 s(2.61%)p1.78(4.64%)d35.59(92.75%) - ********** Hartree
131 RY*(9)C6 s(0.03%)p99.99(6.64%)d99.99(93.33%) - ********** Hartree
132 RY*(10)C6 s(36.21%)p0.00(0.03%)d1.76(63.76%) - ********** Hartree
133 RY*(1)H7 s(100.00%) - ********** Hartree
134 RY*(1)N8 s(0.02%)p99.99(96.65%)d99.99(3.33%) - ********** Hartree
135 RY*(2)N8 s(8.54%)p6.71(57.34%)d3.99(34.12%) - ********** Hartree
136 RY*(3)N8 s(0.65%)p0.86(0.56%)d99.99(98.79%) - ********** Hartree
137 RY*(4)N8 s(18.77%)p0.98(18.45%)d3.34(62.78%) - ********** Hartree
138 RY*(5)N8 s(0.19%)p28.23(5.35%)d99.99(94.46%) - ********** Hartree
139 RY*(6)N8 s(0.11%)p99.99(31.61%)d99.99(68.28%) - ********** Hartree
140 RY*(7)N8 s(72.51%)p0.11(7.86%)d0.27(19.63%) - ********** Hartree
141 RY*(8)N8 s(11.65%)p5.10(59.40%)d2.48(28.95%) - ********** Hartree
142 RY*(9)N8 s(71.30%)p0.32(23.00%)d0.08(5.70%) - ********** Hartree
143 RY*(10)N8 s(16.37%)p0.01(0.17%)d5.10(83.46%) - ********** Hartree
144 RY*(1)O9 s(2.05%)p46.16(94.40%)d1.74(3.55%) - ********** Hartree
145 RY*(2)O9 s(0.03%)p99.99(96.66%)d98.04(3.31%) - ********** Hartree
146 RY*(3)O9 s(78.31%)p0.20(15.28%)d0.08(6.40%) - ********** Hartree
147 RY*(4)O9 s(18.05%)p3.50(63.21%)d1.04(18.73%) - ********** Hartree
148 RY*(5)O9 s(29.80%)p0.46(13.79%)d1.89(56.40%) - ********** Hartree
149 RY*(6)O9 s(5.52%)p0.52(2.85%)d16.60(91.63%) - ********** Hartree
150 RY*(7)O9 s(48.17%)p0.00(0.16%)d1.07(51.68%) - ********** Hartree
151 RY*(8)O9 s(7.35%)p0.93(6.87%)d11.66(85.77%) - ********** Hartree
152 RY*(9)O9 s(0.21%)p31.24(6.59%)d99.99(93.20%) - ********** Hartree
153 RY*(10)O9 s(10.37%)p0.07(0.76%)d8.57(88.86%) - ********** Hartree
154 RY*(1)O10 s(3.86%)p23.93(92.33%)d0.99(3.81%) - ********** Hartree
155 RY*(2)O10 s(0.72%)p99.99(95.55%)d5.14(3.72%) - ********** Hartree
156 RY*(3)O10 s(73.37%)p0.27(19.74%)d0.09(6.89%) - ********** Hartree
157 RY*(4)O10 s(13.62%)p4.85(66.05%)d1.49(20.33%) - ********** Hartree
158 RY*(5)O10 s(65.62%)p0.06(3.73%)d0.47(30.65%) - ********** Hartree
159 RY*(6)O10 s(0.17%)p16.05(2.65%)d99.99(97.18%) - ********** Hartree
160 RY*(7)O10 s(0.25%)p12.19(3.10%)d99.99(96.65%) - ********** Hartree
161 RY*(8)O10 s(16.67%)p0.82(13.63%)d4.18(69.70%) - ********** Hartree
162 RY*(9)O10 s(11.62%)p0.24(2.74%)d7.37(85.64%) - ********** Hartree
163 RY*(10)O10 s(13.98%)p0.08(1.08%)d6.08(84.94%) - ********** Hartree
164 RY*(1)C11 s(1.71%)p53.99(92.19%)d3.57(6.10%) - ********** Hartree
165 RY*(2)C11 s(0.77%)p99.99(96.97%)d2.93(2.26%) - ********** Hartree
166 RY*(3)C11 s(3.04%)p24.09(73.20%)d7.82(23.76%) - ********** Hartree
167 RY*(4)C11 s(59.27%)p0.09(5.23%)d0.60(35.49%) - ********** Hartree
168 RY*(5)C11 s(32.56%)p0.55(17.92%)d1.52(49.52%) - ********** Hartree
169 RY*(6)C11 s(3.54%)p1.54(5.46%)d25.74(91.01%) - ********** Hartree
170 RY*(7)C11 s(58.78%)p0.03(1.64%)d0.67(39.58%) - ********** Hartree
171 RY*(8)C11 s(0.95%)p2.98(2.84%)d99.99(96.21%) - ********** Hartree
172 RY*(9)C11 s(36.70%)p0.11(4.00%)d1.62(59.30%) - ********** Hartree
173 RY*(10)C11 s(2.68%)p0.28(0.75%)d36.08(96.57%) - ********** Hartree
174 RY*(1)C12 s(4.07%)p23.12(94.20%)d0.42(1.72%) - ********** Hartree
175 RY*(2)C12 s(1.80%)p51.74(93.01%)d2.89(5.19%) - ********** Hartree
176 RY*(3)C12 s(85.10%)p0.06(4.93%)d0.12(9.97%) - ********** Hartree
177 RY*(4)C12 s(0.22%)p99.99(75.70%)d99.99(24.07%) - ********** Hartree
178 RY*(5)C12 s(0.22%)p90.58(20.30%)d99.99(79.47%) - ********** Hartree
179 RY*(6)C12 s(50.32%)p0.08(3.82%)d0.91(45.86%) - ********** Hartree
180 RY*(7)C12 s(5.93%)p0.51(3.05%)d15.35(91.02%) - ********** Hartree
181 RY*(8)C12 s(16.38%)p0.02(0.36%)d5.08(83.26%) - ********** Hartree
182 RY*(9)C12 s(35.07%)p0.13(4.41%)d1.73(60.52%) - ********** Hartree
183 RY*(10)C12 s(0.86%)p0.49(0.42%)d99.99(98.73%) - ********** Hartree
184 RY*(1)C13 s(12.50%)p6.88(86.00%)d0.12(1.50%) - ********** Hartree
185 RY*(2)C13 s(25.94%)p0.32(8.37%)d2.53(65.69%) - ********** Hartree
186 RY*(3)C13 s(21.84%)p3.28(71.69%)d0.30(6.46%) - ********** Hartree
187 RY*(4)C13 s(0.06%)p99.99(7.45%)d99.99(92.49%) - ********** Hartree
188 RY*(5)C13 s(33.96%)p0.87(29.57%)d1.07(36.47%) - ********** Hartree
189 RY*(6)C13 s(67.29%)p0.18(12.12%)d0.31(20.58%) - ********** Hartree
190 RY*(7)C13 s(5.62%)p11.71(65.86%)d5.07(28.52%) - ********** Hartree
191 RY*(8)C13 s(24.67%)p0.08(1.95%)d2.97(73.38%) - ********** Hartree
192 RY*(9)C13 s(3.72%)p4.24(15.79%)d21.63(80.49%) - ********** Hartree
193 RY*(10)C13 s(4.31%)p0.39(1.67%)d21.81(94.01%) - ********** Hartree
194 RY*(1)O14 s(0.79%)p99.99(99.10%)d0.15(0.12%) - ********** Hartree
195 RY*(2)O14 s(0.17%)p99.99(97.45%)d13.59(2.37%) - ********** Hartree
196 RY*(3)O14 s(36.40%)p1.18(42.86%)d0.57(20.73%) - ********** Hartree
197 RY*(4)O14 s(50.30%)p0.01(0.64%)d0.98(49.06%) - ********** Hartree
198 RY*(5)O14 s(57.89%)p0.34(19.45%)d0.39(22.66%) - ********** Hartree
199 RY*(6)O14 s(40.93%)p0.28(11.57%)d1.16(47.50%) - ********** Hartree
200 RY*(7)O14 s(6.21%)p0.61(3.78%)d14.49(90.01%) - ********** Hartree
201 RY*(8)O14 s(1.30%)p0.33(0.43%)d75.32(98.27%) - ********** Hartree
202 RY*(9)O14 s(4.92%)p4.32(21.25%)d15.02(73.84%) - ********** Hartree
203 RY*(10)O14 s(1.09%)p4.05(4.43%)d86.45(94.48%) - ********** Hartree
204 RY*(1)H15 s(100.00%) - ********** Hartree
205 RY*(1)H16 s(100.00%) - ********** Hartree
206 RY*(1)H17 s(100.00%) - ********** Hartree
207 RY*(1)H18 s(100.00%) - ********** Hartree
208 RY*(1)H19 s(100.00%) - ********** Hartree
209 RY*(1)H20 s(100.00%) - ********** Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 BD(1)C1-C2 1, 2 - ********** Hartree
2 BD(1)C1-C6 3, 4 - ********** Hartree
3 BD(2)C1-C6 5, 6 - ********** Hartree
4 BD(1)C1-H20 7, 8 - ********** Hartree
5 BD(1)C2-C3 9, 10 - ********** Hartree
6 BD(2)C2-C3 11, 12 - ********** Hartree
7 BD(1)C2-H19 13, 14 - ********** Hartree
8 BD(1)C3-C4 15, 16 - ********** Hartree
9 BD(1)C3-H18 17, 18 - ********** Hartree
10 BD(1)C4-C5 19, 20 - ********** Hartree
11 BD(2)C4-C5 21, 22 - ********** Hartree
12 BD(1)C4-C11 23, 24 - ********** Hartree
13 BD(1)C5-C6 25, 26 - ********** Hartree
14 BD(1)C5-N8 27, 28 - ********** Hartree
15 BD(1)C6-H7 29, 30 - ********** Hartree
16 BD(1)N8-O9 31, 32 - ********** Hartree
17 BD(1)N8-O10 33, 34 - ********** Hartree
18 BD(2)N8-O10 35, 36 - ********** Hartree
19 BD(1)C11-C12 37, 38 - ********** Hartree
20 BD(2)C11-C12 39, 40 - ********** Hartree
21 BD(1)C11-H17 41, 42 - ********** Hartree
22 BD(1)C12-C13 43, 44 - ********** Hartree
23 BD(1)C12-H16 45, 46 - ********** Hartree
24 BD(1)C13-O14 47, 48 - ********** Hartree
25 BD(2)C13-O14 49, 50 - ********** Hartree
26 BD(1)C13-H15 51, 52 - ********** Hartree
27 CR(1)C1 53 - ********** Hartree
28 CR(1)C2 54 - ********** Hartree
29 CR(1)C3 55 - ********** Hartree
30 CR(1)C4 56 - ********** Hartree
31 CR(1)C5 57 - ********** Hartree
32 CR(1)C6 58 - ********** Hartree
33 CR(1)N8 59 - ********** Hartree
34 CR(1)O9 60 - ********** Hartree
35 CR(1)O10 61 - ********** Hartree
36 CR(1)C11 62 - ********** Hartree
37 CR(1)C12 63 - ********** Hartree
38 CR(1)C13 64 - ********** Hartree
39 CR(1)O14 65 - ********** Hartree
40 LP(1)O9 66 - ********** Hartree
41 LP(2)O9 67 - ********** Hartree
42 LP(3)O9 68 - ********** Hartree
43 LP(1)O10 69 - ********** Hartree
44 LP(2)O10 70 - ********** Hartree
45 LP(1)O14 71 - ********** Hartree
46 LP(2)O14 72 - ********** Hartree
47 RY*(1)C1 73 - ********** Hartree
48 RY*(2)C1 74 - ********** Hartree
49 RY*(3)C1 75 - ********** Hartree
50 RY*(4)C1 76 - ********** Hartree
51 RY*(5)C1 77 - ********** Hartree
52 RY*(6)C1 78 - ********** Hartree
53 RY*(7)C1 79 - ********** Hartree
54 RY*(8)C1 80 - ********** Hartree
55 RY*(9)C1 81 - ********** Hartree
56 RY*(10)C1 82 - ********** Hartree
57 RY*(1)C2 83 - ********** Hartree
58 RY*(2)C2 84 - ********** Hartree
59 RY*(3)C2 85 - ********** Hartree
60 RY*(4)C2 86 - ********** Hartree
61 RY*(5)C2 87 - ********** Hartree
62 RY*(6)C2 88 - ********** Hartree
63 RY*(7)C2 89 - ********** Hartree
64 RY*(8)C2 90 - ********** Hartree
65 RY*(9)C2 91 - ********** Hartree
66 RY*(10)C2 92 - ********** Hartree
67 RY*(1)C3 93 - ********** Hartree
68 RY*(2)C3 94 - ********** Hartree
69 RY*(3)C3 95 - ********** Hartree
70 RY*(4)C3 96 - ********** Hartree
71 RY*(5)C3 97 - ********** Hartree
72 RY*(6)C3 98 - ********** Hartree
73 RY*(7)C3 99 - ********** Hartree
74 RY*(8)C3 100 - ********** Hartree
75 RY*(9)C3 101 - ********** Hartree
76 RY*(10)C3 102 - ********** Hartree
77 RY*(1)C4 103 - ********** Hartree
78 RY*(2)C4 104 - ********** Hartree
79 RY*(3)C4 105 - ********** Hartree
80 RY*(4)C4 106 - ********** Hartree
81 RY*(5)C4 107 - ********** Hartree
82 RY*(6)C4 108 - ********** Hartree
83 RY*(7)C4 109 - ********** Hartree
84 RY*(8)C4 110 - ********** Hartree
85 RY*(9)C4 111 - ********** Hartree
86 RY*(10)C4 112 - ********** Hartree
87 RY*(1)C5 113 - ********** Hartree
88 RY*(2)C5 114 - ********** Hartree
89 RY*(3)C5 115 - ********** Hartree
90 RY*(4)C5 116 - ********** Hartree
91 RY*(5)C5 117 - ********** Hartree
92 RY*(6)C5 118 - ********** Hartree
93 RY*(7)C5 119 - ********** Hartree
94 RY*(8)C5 120 - ********** Hartree
95 RY*(9)C5 121 - ********** Hartree
96 RY*(10)C5 122 - ********** Hartree
97 RY*(1)C6 123 - ********** Hartree
98 RY*(2)C6 124 - ********** Hartree
99 RY*(3)C6 125 - ********** Hartree
100 RY*(4)C6 126 - ********** Hartree
101 RY*(5)C6 127 - ********** Hartree
102 RY*(6)C6 128 - ********** Hartree
103 RY*(7)C6 129 - ********** Hartree
104 RY*(8)C6 130 - ********** Hartree
105 RY*(9)C6 131 - ********** Hartree
106 RY*(10)C6 132 - ********** Hartree
107 RY*(1)H7 133 - ********** Hartree
108 RY*(1)N8 134 - ********** Hartree
109 RY*(2)N8 135 - ********** Hartree
110 RY*(3)N8 136 - ********** Hartree
111 RY*(4)N8 137 - ********** Hartree
112 RY*(5)N8 138 - ********** Hartree
113 RY*(6)N8 139 - ********** Hartree
114 RY*(7)N8 140 - ********** Hartree
115 RY*(8)N8 141 - ********** Hartree
116 RY*(9)N8 142 - ********** Hartree
117 RY*(10)N8 143 - ********** Hartree
118 RY*(1)O9 144 - ********** Hartree
119 RY*(2)O9 145 - ********** Hartree
120 RY*(3)O9 146 - ********** Hartree
121 RY*(4)O9 147 - ********** Hartree
122 RY*(5)O9 148 - ********** Hartree
123 RY*(6)O9 149 - ********** Hartree
124 RY*(7)O9 150 - ********** Hartree
125 RY*(8)O9 151 - ********** Hartree
126 RY*(9)O9 152 - ********** Hartree
127 RY*(10)O9 153 - ********** Hartree
128 RY*(1)O10 154 - ********** Hartree
129 RY*(2)O10 155 - ********** Hartree
130 RY*(3)O10 156 - ********** Hartree
131 RY*(4)O10 157 - ********** Hartree
132 RY*(5)O10 158 - ********** Hartree
133 RY*(6)O10 159 - ********** Hartree
134 RY*(7)O10 160 - ********** Hartree
135 RY*(8)O10 161 - ********** Hartree
136 RY*(9)O10 162 - ********** Hartree
137 RY*(10)O10 163 - ********** Hartree
138 RY*(1)C11 164 - ********** Hartree
139 RY*(2)C11 165 - ********** Hartree
140 RY*(3)C11 166 - ********** Hartree
141 RY*(4)C11 167 - ********** Hartree
142 RY*(5)C11 168 - ********** Hartree
143 RY*(6)C11 169 - ********** Hartree
144 RY*(7)C11 170 - ********** Hartree
145 RY*(8)C11 171 - ********** Hartree
146 RY*(9)C11 172 - ********** Hartree
147 RY*(10)C11 173 - ********** Hartree
148 RY*(1)C12 174 - ********** Hartree
149 RY*(2)C12 175 - ********** Hartree
150 RY*(3)C12 176 - ********** Hartree
151 RY*(4)C12 177 - ********** Hartree
152 RY*(5)C12 178 - ********** Hartree
153 RY*(6)C12 179 - ********** Hartree
154 RY*(7)C12 180 - ********** Hartree
155 RY*(8)C12 181 - ********** Hartree
156 RY*(9)C12 182 - ********** Hartree
157 RY*(10)C12 183 - ********** Hartree
158 RY*(1)C13 184 - ********** Hartree
159 RY*(2)C13 185 - ********** Hartree
160 RY*(3)C13 186 - ********** Hartree
161 RY*(4)C13 187 - ********** Hartree
162 RY*(5)C13 188 - ********** Hartree
163 RY*(6)C13 189 - ********** Hartree
164 RY*(7)C13 190 - ********** Hartree
165 RY*(8)C13 191 - ********** Hartree
166 RY*(9)C13 192 - ********** Hartree
167 RY*(10)C13 193 - ********** Hartree
168 RY*(1)O14 194 - ********** Hartree
169 RY*(2)O14 195 - ********** Hartree
170 RY*(3)O14 196 - ********** Hartree
171 RY*(4)O14 197 - ********** Hartree
172 RY*(5)O14 198 - ********** Hartree
173 RY*(6)O14 199 - ********** Hartree
174 RY*(7)O14 200 - ********** Hartree
175 RY*(8)O14 201 - ********** Hartree
176 RY*(9)O14 202 - ********** Hartree
177 RY*(10)O14 203 - ********** Hartree
178 RY*(1)H15 204 - ********** Hartree
179 RY*(1)H16 205 - ********** Hartree
180 RY*(1)H17 206 - ********** Hartree
181 RY*(1)H18 207 - ********** Hartree
182 RY*(1)H19 208 - ********** Hartree
183 RY*(1)H20 209 - ********** Hartree
184 BD*(1)C1-C2 - ********** Hartree
185 BD*(1)C1-C6 - ********** Hartree
186 BD*(2)C1-C6 - ********** Hartree
187 BD*(1)C1-H20 - ********** Hartree
188 BD*(1)C2-C3 - ********** Hartree
189 BD*(2)C2-C3 - ********** Hartree
190 BD*(1)C2-H19 - ********** Hartree
191 BD*(1)C3-C4 - ********** Hartree
192 BD*(1)C3-H18 - ********** Hartree
193 BD*(1)C4-C5 - ********** Hartree
194 BD*(2)C4-C5 - ********** Hartree
195 BD*(1)C4-C11 - ********** Hartree
196 BD*(1)C5-C6 - ********** Hartree
197 BD*(1)C5-N8 - ********** Hartree
198 BD*(1)C6-H7 - ********** Hartree
199 BD*(1)N8-O9 - ********** Hartree
200 BD*(1)N8-O10 - ********** Hartree
201 BD*(2)N8-O10 - ********** Hartree
202 BD*(1)C11-C12 - ********** Hartree
203 BD*(2)C11-C12 - ********** Hartree
204 BD*(1)C11-H17 - ********** Hartree
205 BD*(1)C12-C13 - ********** Hartree
206 BD*(1)C12-H16 - ********** Hartree
207 BD*(1)C13-O14 - ********** Hartree
208 BD*(2)C13-O14 - ********** Hartree
209 BD*(1)C13-H15 - ********** Hartree

Quote

... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN