WebMO Job Summary

635948: Z - Anti Anti - C1 - NBO, Import - Gaussian

Calculated Quantities

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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 -627.462661488 Hartree
Dipole Moment 4.8477 Debye
Server (0)
CPU time 140.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.1618293 0.03875445392
b 0.5958649 0.01987591362
c 0.4212535 0.01405150426

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.19418 Ha
2 - 2 - -19.19263 Ha
3 - 2 - -19.14669 Ha
4 - 2 - -14.58494 Ha
5 - 2 - -10.27715 Ha
6 - 2 - -10.27191 Ha
7 - 2 - -10.25211 Ha
8 - 2 - -10.23589 Ha
9 - 2 - -10.23373 Ha
10 - 2 - -10.23347 Ha
11 - 2 - -10.2317 Ha
12 - 2 - -10.23055 Ha
13 - 2 - -10.21142 Ha
14 - 2 - -1.23704 Ha
15 - 2 - -1.06353 Ha
16 - 2 - -1.04047 Ha
17 - 2 - -0.91015 Ha
18 - 2 - -0.83143 Ha
19 - 2 - -0.82198 Ha
20 - 2 - -0.77264 Ha
21 - 2 - -0.71828 Ha
22 - 2 - -0.67379 Ha
23 - 2 - -0.63062 Ha
24 - 2 - -0.61603 Ha
25 - 2 - -0.58233 Ha
26 - 2 - -0.55282 Ha
27 - 2 - -0.54517 Ha
28 - 2 - -0.52512 Ha
29 - 2 - -0.51844 Ha
30 - 2 - -0.4993 Ha
31 - 2 - -0.48659 Ha
32 - 2 - -0.47184 Ha
33 - 2 - -0.46659 Ha
34 - 2 - -0.4222 Ha
35 - 2 - -0.4216 Ha
36 - 2 - -0.40614 Ha
37 - 2 - -0.39726 Ha
38 - 2 - -0.39574 Ha
39 - 2 - -0.38103 Ha
40 - 2 - -0.32887 Ha
41 - 2 - -0.32118 Ha
42 - 2 - -0.31271 Ha
43 - 2 - -0.29798 Ha
44 - 2 - -0.29428 Ha
45 - 2 - -0.27134 Ha
46 - 2 - -0.25348 Ha
47 - 0 - -0.10527 Ha
48 - 0 - -0.07226 Ha
49 - 0 - -0.03525 Ha
50 - 0 - -0.01214 Ha
51 - 0 - 0.05763 Ha
52 - 0 - 0.06896 Ha
53 - 0 - 0.09858 Ha
54 - 0 - 0.12185 Ha
55 - 0 - 0.12968 Ha
56 - 0 - 0.14003 Ha
57 - 0 - 0.14226 Ha
58 - 0 - 0.1615 Ha
59 - 0 - 0.17449 Ha
60 - 0 - 0.18028 Ha
61 - 0 - 0.22577 Ha
62 - 0 - 0.25051 Ha
63 - 0 - 0.25684 Ha
64 - 0 - 0.26421 Ha
65 - 0 - 0.27717 Ha
66 - 0 - 0.28293 Ha
67 - 0 - 0.308 Ha
68 - 0 - 0.36508 Ha
69 - 0 - 0.38135 Ha
70 - 0 - 0.40248 Ha
71 - 0 - 0.45787 Ha
72 - 0 - 0.48024 Ha
73 - 0 - 0.49013 Ha
74 - 0 - 0.4978 Ha
75 - 0 - 0.50704 Ha
76 - 0 - 0.52246 Ha
77 - 0 - 0.53493 Ha
78 - 0 - 0.54357 Ha
79 - 0 - 0.56161 Ha
80 - 0 - 0.569 Ha
81 - 0 - 0.57175 Ha
82 - 0 - 0.57553 Ha
83 - 0 - 0.57697 Ha
84 - 0 - 0.59594 Ha
85 - 0 - 0.60689 Ha
86 - 0 - 0.62925 Ha
87 - 0 - 0.6402 Ha
88 - 0 - 0.66484 Ha
89 - 0 - 0.66908 Ha
90 - 0 - 0.68617 Ha
91 - 0 - 0.70152 Ha
92 - 0 - 0.71721 Ha
93 - 0 - 0.75491 Ha
94 - 0 - 0.76798 Ha
95 - 0 - 0.79351 Ha
96 - 0 - 0.80185 Ha
97 - 0 - 0.80873 Ha
98 - 0 - 0.81182 Ha
99 - 0 - 0.82858 Ha
100 - 0 - 0.83828 Ha
101 - 0 - 0.8532 Ha
102 - 0 - 0.8667 Ha
103 - 0 - 0.87105 Ha
104 - 0 - 0.89285 Ha
105 - 0 - 0.90247 Ha
106 - 0 - 0.91153 Ha
107 - 0 - 0.93417 Ha
108 - 0 - 0.94609 Ha
109 - 0 - 0.9618 Ha
110 - 0 - 0.98299 Ha
111 - 0 - 1.00137 Ha
112 - 0 - 1.00243 Ha
113 - 0 - 1.01719 Ha
114 - 0 - 1.03087 Ha
115 - 0 - 1.05087 Ha
116 - 0 - 1.05909 Ha
117 - 0 - 1.08937 Ha
118 - 0 - 1.09819 Ha
119 - 0 - 1.11029 Ha
120 - 0 - 1.13603 Ha
121 - 0 - 1.18779 Ha
122 - 0 - 1.20303 Ha
123 - 0 - 1.23715 Ha
124 - 0 - 1.26837 Ha
125 - 0 - 1.28622 Ha
126 - 0 - 1.32717 Ha
127 - 0 - 1.34556 Ha
128 - 0 - 1.39312 Ha
129 - 0 - 1.39591 Ha
130 - 0 - 1.41517 Ha
131 - 0 - 1.43678 Ha
132 - 0 - 1.44439 Ha
133 - 0 - 1.44931 Ha
134 - 0 - 1.46669 Ha
135 - 0 - 1.48254 Ha
136 - 0 - 1.52062 Ha
137 - 0 - 1.53902 Ha
138 - 0 - 1.55559 Ha
139 - 0 - 1.61394 Ha
140 - 0 - 1.68436 Ha
141 - 0 - 1.69208 Ha
142 - 0 - 1.71328 Ha
143 - 0 - 1.74468 Ha
144 - 0 - 1.76636 Ha
145 - 0 - 1.77802 Ha
146 - 0 - 1.78689 Ha
147 - 0 - 1.79828 Ha
148 - 0 - 1.81042 Ha
149 - 0 - 1.82888 Ha
150 - 0 - 1.84658 Ha
151 - 0 - 1.88466 Ha
152 - 0 - 1.88576 Ha
153 - 0 - 1.9116 Ha
154 - 0 - 1.93204 Ha
155 - 0 - 1.95697 Ha
156 - 0 - 1.97527 Ha
157 - 0 - 1.98557 Ha
158 - 0 - 2.00744 Ha
159 - 0 - 2.02884 Ha
160 - 0 - 2.06803 Ha
161 - 0 - 2.09241 Ha
162 - 0 - 2.10787 Ha
163 - 0 - 2.12017 Ha
164 - 0 - 2.12855 Ha
165 - 0 - 2.13434 Ha
166 - 0 - 2.14593 Ha
167 - 0 - 2.19657 Ha
168 - 0 - 2.23342 Ha
169 - 0 - 2.24702 Ha
170 - 0 - 2.26519 Ha
171 - 0 - 2.28432 Ha
172 - 0 - 2.36445 Ha
173 - 0 - 2.4022 Ha
174 - 0 - 2.42987 Ha
175 - 0 - 2.47052 Ha
176 - 0 - 2.51582 Ha
177 - 0 - 2.55784 Ha
178 - 0 - 2.58098 Ha
179 - 0 - 2.58519 Ha
180 - 0 - 2.5959 Ha
181 - 0 - 2.60809 Ha
182 - 0 - 2.61936 Ha
183 - 0 - 2.66698 Ha
184 - 0 - 2.691 Ha
185 - 0 - 2.70821 Ha
186 - 0 - 2.73907 Ha
187 - 0 - 2.80338 Ha
188 - 0 - 2.8568 Ha
189 - 0 - 2.89246 Ha
190 - 0 - 2.90143 Ha
191 - 0 - 2.94108 Ha
192 - 0 - 2.98956 Ha
193 - 0 - 3.05612 Ha
194 - 0 - 3.07231 Ha
195 - 0 - 3.20405 Ha
196 - 0 - 3.39307 Ha
197 - 0 - 3.72962 Ha
198 - 0 - 3.83568 Ha
199 - 0 - 3.9035 Ha
200 - 0 - 3.98088 Ha
201 - 0 - 4.05472 Ha
202 - 0 - 4.05937 Ha
203 - 0 - 4.09862 Ha
204 - 0 - 4.14965 Ha
205 - 0 - 4.24279 Ha
206 - 0 - 4.30729 Ha
207 - 0 - 4.35484 Ha
208 - 0 - 4.46617 Ha
209 - 0 - 4.6993 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.22303  
2 C -0.19905  
3 C -0.21278  
4 C -0.05942  
5 C 0.07549  
6 C -0.20387  
7 H 0.27648  
8 N 0.51280  
9 O -0.37322  
10 O -0.37768  
11 C -0.15831  
12 C -0.31551  
13 C 0.35197  
14 O -0.51820  
15 H 0.14816  
16 H 0.25283  
17 H 0.26603  
18 H 0.25514  
19 H 0.25094  
20 H 0.25122  

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(34.97%)p1.86(64.99%)d0.00(0.04%) - ********** Hartree
2 BD(1)C2(C1) 2s(35.02%)p1.85(64.94%)d0.00(0.04%) - ********** Hartree
3 BD(1)C1(C6) 1s(34.76%)p1.88(65.19%)d0.00(0.04%) - ********** Hartree
4 BD(1)C6(C1) 6s(35.70%)p1.80(64.26%)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(30.23%)p2.31(69.72%)d0.00(0.05%) - ********** Hartree
8 BD(1)H20(C1) 20s(100.00%) - ********** Hartree
9 BD(1)C2(C3) 2s(35.08%)p1.85(64.88%)d0.00(0.04%) - ********** Hartree
10 BD(1)C3(C2) 3s(35.64%)p1.80(64.32%)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(29.86%)p2.35(70.08%)d0.00(0.05%) - ********** Hartree
14 BD(1)H19(C2) 19s(100.00%) - ********** Hartree
15 BD(1)C3(C4) 3s(34.50%)p1.90(65.46%)d0.00(0.04%) - ********** Hartree
16 BD(1)C4(C3) 4s(33.89%)p1.95(66.08%)d0.00(0.03%) - ********** Hartree
17 BD(1)C3(H18) 3s(29.82%)p2.35(70.13%)d0.00(0.05%) - ********** Hartree
18 BD(1)H18(C3) 18s(100.00%) - ********** Hartree
19 BD(1)C4(C5) 4s(33.42%)p1.99(66.54%)d0.00(0.04%) - ********** Hartree
20 BD(1)C5(C4) 5s(38.02%)p1.63(61.94%)d0.00(0.03%) - ********** Hartree
21 BD(2)C4(C5) 4s(0.01%)p99.99(99.95%)d3.17(0.04%) - ********** Hartree
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.99%)d0.00(0.01%) - ********** Hartree
23 BD(1)C4(C11) 4s(32.64%)p2.06(67.32%)d0.00(0.03%) - ********** Hartree
24 BD(1)C11(C4) 11s(32.24%)p2.10(67.71%)d0.00(0.05%) - ********** Hartree
25 BD(1)C5(C6) 5s(37.75%)p1.65(62.22%)d0.00(0.03%) - ********** Hartree
26 BD(1)C6(C5) 6s(33.62%)p1.97(66.33%)d0.00(0.05%) - ********** Hartree
27 BD(1)C5(N8) 5s(24.16%)p3.13(75.70%)d0.01(0.14%) - ********** Hartree
28 BD(1)N8(C5) 8s(36.27%)p1.76(63.69%)d0.00(0.03%) - ********** Hartree
29 BD(1)C6(H7) 6s(30.65%)p2.26(69.31%)d0.00(0.05%) - ********** Hartree
30 BD(1)H7(C6) 7s(100.00%) - ********** Hartree
31 BD(1)N8(O9) 8s(31.71%)p2.15(68.18%)d0.00(0.11%) - ********** Hartree
32 BD(1)O9(N8) 9s(24.78%)p3.03(75.08%)d0.01(0.14%) - ********** Hartree
33 BD(1)N8(O10) 8s(31.88%)p2.13(68.02%)d0.00(0.10%) - ********** Hartree
34 BD(1)O10(N8) 10s(25.02%)p2.99(74.84%)d0.01(0.14%) - ********** Hartree
35 BD(2)N8(O10) 8s(0.02%)p99.99(99.70%)d12.52(0.27%) - ********** Hartree
36 BD(2)O10(N8) 10s(0.09%)p99.99(99.67%)d2.81(0.25%) - ********** Hartree
37 BD(1)C11(C12) 11s(38.51%)p1.60(61.45%)d0.00(0.04%) - ********** Hartree
38 BD(1)C12(C11) 12s(38.31%)p1.61(61.65%)d0.00(0.04%) - ********** Hartree
39 BD(2)C11(C12) 11s(0.20%)p99.99(99.73%)d0.33(0.07%) - ********** Hartree
40 BD(2)C12(C11) 12s(0.04%)p99.99(99.91%)d1.70(0.06%) - ********** Hartree
41 BD(1)C11(H17) 11s(29.01%)p2.45(70.94%)d0.00(0.05%) - ********** Hartree
42 BD(1)H17(C11) 17s(100.00%) - ********** Hartree
43 BD(1)C12(C13) 12s(32.08%)p2.12(67.88%)d0.00(0.05%) - ********** Hartree
44 BD(1)C13(C12) 13s(36.54%)p1.74(63.40%)d0.00(0.06%) - ********** Hartree
45 BD(1)C12(H16) 12s(29.59%)p2.38(70.36%)d0.00(0.05%) - ********** Hartree
46 BD(1)H16(C12) 16s(100.00%) - ********** Hartree
47 BD(1)C13(O14) 13s(31.33%)p2.19(68.55%)d0.00(0.12%) - ********** Hartree
48 BD(1)O14(C13) 14s(41.28%)p1.41(58.34%)d0.01(0.38%) - ********** Hartree
49 BD(2)C13(O14) 13s(0.01%)p1.00(99.85%)d0.00(0.15%) - ********** Hartree
50 BD(2)O14(C13) 14s(0.00%)p1.00(99.67%)d0.00(0.33%) - ********** Hartree
51 BD(1)C13(H15) 13s(32.18%)p2.11(67.75%)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(74.52%)p0.34(25.47%)d0.00(0.01%) - ********** Hartree
67 LP(2)O9 s(0.68%)p99.99(99.22%)d0.15(0.10%) - ********** Hartree
68 LP(3)O9 s(0.14%)p99.99(99.64%)d1.50(0.22%) - ********** Hartree
69 LP(1)O10 s(74.92%)p0.33(25.07%)d0.00(0.00%) - ********** Hartree
70 LP(2)O10 s(0.09%)p99.99(99.81%)d1.05(0.10%) - ********** Hartree
71 LP(1)O14 s(58.70%)p0.70(41.25%)d0.00(0.05%) - ********** Hartree
72 LP(2)O14 s(0.01%)p1.00(99.78%)d0.00(0.22%) - ********** Hartree
73 RY*(1)C1 s(0.41%)p99.99(91.86%)d18.97(7.74%) - ********** Hartree
74 RY*(2)C1 s(0.08%)p99.99(98.73%)d14.19(1.18%) - ********** Hartree
75 RY*(3)C1 s(0.03%)p30.32(1.04%)d99.99(98.93%) - ********** Hartree
76 RY*(4)C1 s(0.14%)p99.99(89.44%)d72.47(10.42%) - ********** Hartree
77 RY*(5)C1 s(97.44%)p0.00(0.26%)d0.02(2.30%) - ********** Hartree
78 RY*(6)C1 s(0.60%)p2.06(1.24%)d99.99(98.16%) - ********** Hartree
79 RY*(7)C1 s(56.14%)p0.01(0.65%)d0.77(43.21%) - ********** Hartree
80 RY*(8)C1 s(1.24%)p6.78(8.38%)d73.12(90.39%) - ********** Hartree
81 RY*(9)C1 s(10.43%)p0.72(7.48%)d7.87(82.08%) - ********** Hartree
82 RY*(10)C1 s(33.52%)p0.03(1.07%)d1.95(65.41%) - ********** Hartree
83 RY*(1)C2 s(0.39%)p99.99(92.08%)d19.33(7.53%) - ********** Hartree
84 RY*(2)C2 s(0.30%)p99.99(98.42%)d4.28(1.28%) - ********** Hartree
85 RY*(3)C2 s(0.82%)p3.32(2.72%)d99.99(96.46%) - ********** Hartree
86 RY*(4)C2 s(0.78%)p99.99(86.45%)d16.40(12.77%) - ********** Hartree
87 RY*(5)C2 s(96.53%)p0.01(1.26%)d0.02(2.21%) - ********** Hartree
88 RY*(6)C2 s(0.15%)p8.84(1.30%)d99.99(98.55%) - ********** Hartree
89 RY*(7)C2 s(52.87%)p0.01(0.46%)d0.88(46.67%) - ********** Hartree
90 RY*(8)C2 s(22.67%)p0.27(6.20%)d3.14(71.13%) - ********** Hartree
91 RY*(9)C2 s(0.41%)p24.54(10.02%)d99.99(89.57%) - ********** Hartree
92 RY*(10)C2 s(25.12%)p0.05(1.23%)d2.93(73.65%) - ********** Hartree
93 RY*(1)C3 s(0.02%)p99.99(92.95%)d99.99(7.02%) - ********** Hartree
94 RY*(2)C3 s(0.06%)p99.99(98.48%)d24.41(1.46%) - ********** Hartree
95 RY*(3)C3 s(9.72%)p7.08(68.79%)d2.21(21.48%) - ********** Hartree
96 RY*(4)C3 s(6.57%)p3.52(23.09%)d10.71(70.35%) - ********** Hartree
97 RY*(5)C3 s(79.36%)p0.02(1.39%)d0.24(19.25%) - ********** Hartree
98 RY*(6)C3 s(2.71%)p0.94(2.56%)d34.89(94.72%) - ********** Hartree
99 RY*(7)C3 s(56.00%)p0.02(0.96%)d0.77(43.04%) - ********** Hartree
100 RY*(8)C3 s(2.10%)p2.13(4.47%)d44.42(93.43%) - ********** Hartree
101 RY*(9)C3 s(20.32%)p0.29(5.84%)d3.63(73.84%) - ********** Hartree
102 RY*(10)C3 s(23.17%)p0.07(1.59%)d3.25(75.24%) - ********** Hartree
103 RY*(1)C4 s(1.02%)p93.48(95.81%)d3.09(3.17%) - ********** Hartree
104 RY*(2)C4 s(0.02%)p99.99(96.21%)d99.99(3.77%) - ********** Hartree
105 RY*(3)C4 s(4.31%)p21.07(90.74%)d1.15(4.96%) - ********** Hartree
106 RY*(4)C4 s(16.97%)p0.14(2.40%)d4.75(80.62%) - ********** Hartree
107 RY*(5)C4 s(38.15%)p0.01(0.25%)d1.61(61.60%) - ********** Hartree
108 RY*(6)C4 s(38.74%)p0.12(4.51%)d1.47(56.75%) - ********** Hartree
109 RY*(7)C4 s(3.47%)p1.41(4.91%)d26.37(91.62%) - ********** Hartree
110 RY*(8)C4 s(1.38%)p3.31(4.56%)d68.19(94.06%) - ********** Hartree
111 RY*(9)C4 s(75.11%)p0.01(0.67%)d0.32(24.22%) - ********** Hartree
112 RY*(10)C4 s(20.86%)p0.00(0.05%)d3.79(79.09%) - ********** Hartree
113 RY*(1)C5 s(0.09%)p99.99(99.29%)d6.86(0.62%) - ********** Hartree
114 RY*(2)C5 s(1.39%)p65.98(91.72%)d4.95(6.89%) - ********** Hartree
115 RY*(3)C5 s(17.61%)p3.61(63.58%)d1.07(18.82%) - ********** Hartree
116 RY*(4)C5 s(79.76%)p0.16(12.69%)d0.09(7.55%) - ********** Hartree
117 RY*(5)C5 s(0.87%)p14.11(12.23%)d99.99(86.90%) - ********** Hartree
118 RY*(6)C5 s(0.47%)p6.04(2.82%)d99.99(96.71%) - ********** Hartree
119 RY*(7)C5 s(0.07%)p99.99(10.69%)d99.99(89.24%) - ********** Hartree
120 RY*(8)C5 s(0.33%)p20.60(6.89%)d99.99(92.77%) - ********** Hartree
121 RY*(9)C5 s(80.98%)p0.00(0.17%)d0.23(18.84%) - ********** Hartree
122 RY*(10)C5 s(18.50%)p0.00(0.05%)d4.40(81.45%) - ********** Hartree
123 RY*(1)C6 s(0.07%)p99.99(97.22%)d41.43(2.71%) - ********** Hartree
124 RY*(2)C6 s(0.27%)p99.99(96.12%)d13.26(3.61%) - ********** Hartree
125 RY*(3)C6 s(0.27%)p99.99(48.08%)d99.99(51.65%) - ********** Hartree
126 RY*(4)C6 s(2.00%)p22.76(45.58%)d26.18(52.42%) - ********** Hartree
127 RY*(5)C6 s(93.08%)p0.01(0.63%)d0.07(6.30%) - ********** Hartree
128 RY*(6)C6 s(2.22%)p0.71(1.56%)d43.43(96.22%) - ********** Hartree
129 RY*(7)C6 s(67.51%)p0.00(0.14%)d0.48(32.35%) - ********** Hartree
130 RY*(8)C6 s(2.56%)p1.84(4.72%)d36.25(92.72%) - ********** Hartree
131 RY*(9)C6 s(5.19%)p1.00(5.18%)d17.28(89.64%) - ********** Hartree
132 RY*(10)C6 s(26.88%)p0.03(0.92%)d2.69(72.20%) - ********** Hartree
133 RY*(1)H7 s(100.00%) - ********** Hartree
134 RY*(1)N8 s(0.02%)p99.99(97.07%)d99.99(2.91%) - ********** Hartree
135 RY*(2)N8 s(8.87%)p6.47(57.45%)d3.80(33.68%) - ********** Hartree
136 RY*(3)N8 s(0.16%)p2.40(0.37%)d99.99(99.47%) - ********** Hartree
137 RY*(4)N8 s(18.72%)p0.99(18.54%)d3.35(62.74%) - ********** Hartree
138 RY*(5)N8 s(0.06%)p54.95(3.39%)d99.99(96.55%) - ********** Hartree
139 RY*(6)N8 s(0.02%)p99.99(19.58%)d99.99(80.40%) - ********** Hartree
140 RY*(7)N8 s(81.16%)p0.02(2.02%)d0.21(16.82%) - ********** Hartree
141 RY*(8)N8 s(73.27%)p0.31(22.62%)d0.06(4.11%) - ********** Hartree
142 RY*(9)N8 s(1.45%)p54.54(79.10%)d13.41(19.45%) - ********** Hartree
143 RY*(10)N8 s(16.38%)p0.02(0.25%)d5.09(83.36%) - ********** Hartree
144 RY*(1)O9 s(2.17%)p43.57(94.42%)d1.57(3.41%) - ********** Hartree
145 RY*(2)O9 s(0.66%)p99.99(95.79%)d5.34(3.55%) - ********** Hartree
146 RY*(3)O9 s(78.35%)p0.19(15.01%)d0.08(6.64%) - ********** Hartree
147 RY*(4)O9 s(18.17%)p3.52(64.02%)d0.98(17.81%) - ********** Hartree
148 RY*(5)O9 s(47.48%)p0.26(12.32%)d0.85(40.20%) - ********** Hartree
149 RY*(6)O9 s(15.45%)p0.03(0.43%)d5.45(84.13%) - ********** Hartree
150 RY*(7)O9 s(3.79%)p2.88(10.93%)d22.50(85.28%) - ********** Hartree
151 RY*(8)O9 s(27.48%)p0.05(1.30%)d2.59(71.22%) - ********** Hartree
152 RY*(9)O9 s(4.28%)p1.35(5.78%)d21.03(89.95%) - ********** Hartree
153 RY*(10)O9 s(2.05%)p0.29(0.59%)d47.51(97.36%) - ********** Hartree
154 RY*(1)O10 s(5.44%)p16.64(90.54%)d0.74(4.02%) - ********** Hartree
155 RY*(2)O10 s(0.27%)p99.99(96.10%)d13.50(3.63%) - ********** Hartree
156 RY*(3)O10 s(72.30%)p0.28(20.49%)d0.10(7.21%) - ********** Hartree
157 RY*(4)O10 s(16.65%)p3.90(64.89%)d1.11(18.46%) - ********** Hartree
158 RY*(5)O10 s(67.41%)p0.10(6.97%)d0.38(25.62%) - ********** Hartree
159 RY*(6)O10 s(0.19%)p2.92(0.54%)d99.99(99.27%) - ********** Hartree
160 RY*(7)O10 s(4.91%)p0.68(3.34%)d18.67(91.75%) - ********** Hartree
161 RY*(8)O10 s(5.59%)p2.44(13.64%)d14.45(80.77%) - ********** Hartree
162 RY*(9)O10 s(17.90%)p0.19(3.47%)d4.39(78.63%) - ********** Hartree
163 RY*(10)O10 s(9.23%)p0.07(0.63%)d9.77(90.14%) - ********** Hartree
164 RY*(1)C11 s(0.14%)p99.99(93.16%)d49.09(6.70%) - ********** Hartree
165 RY*(2)C11 s(0.10%)p99.99(97.49%)d23.60(2.40%) - ********** Hartree
166 RY*(3)C11 s(0.60%)p99.99(87.45%)d19.94(11.95%) - ********** Hartree
167 RY*(4)C11 s(65.18%)p0.04(2.45%)d0.50(32.37%) - ********** Hartree
168 RY*(5)C11 s(33.57%)p0.14(4.82%)d1.84(61.62%) - ********** Hartree
169 RY*(6)C11 s(1.34%)p0.31(0.41%)d73.07(98.24%) - ********** Hartree
170 RY*(7)C11 s(78.75%)p0.04(2.80%)d0.23(18.45%) - ********** Hartree
171 RY*(8)C11 s(1.94%)p3.70(7.19%)d46.82(90.87%) - ********** Hartree
172 RY*(9)C11 s(2.19%)p1.11(2.43%)d43.57(95.38%) - ********** Hartree
173 RY*(10)C11 s(16.22%)p0.12(1.97%)d5.04(81.81%) - ********** Hartree
174 RY*(1)C12 s(1.70%)p55.59(94.46%)d2.26(3.84%) - ********** Hartree
175 RY*(2)C12 s(1.41%)p68.70(96.55%)d1.45(2.04%) - ********** Hartree
176 RY*(3)C12 s(87.44%)p0.04(3.39%)d0.10(9.16%) - ********** Hartree
177 RY*(4)C12 s(1.28%)p52.77(67.58%)d24.32(31.14%) - ********** Hartree
178 RY*(5)C12 s(2.81%)p9.45(26.58%)d25.10(70.60%) - ********** Hartree
179 RY*(6)C12 s(20.13%)p0.11(2.26%)d3.86(77.62%) - ********** Hartree
180 RY*(7)C12 s(64.58%)p0.03(1.92%)d0.52(33.50%) - ********** Hartree
181 RY*(8)C12 s(8.38%)p0.37(3.12%)d10.57(88.50%) - ********** Hartree
182 RY*(9)C12 s(12.20%)p0.25(3.08%)d6.94(84.72%) - ********** Hartree
183 RY*(10)C12 s(0.07%)p17.38(1.26%)d99.99(98.67%) - ********** Hartree
184 RY*(1)C13 s(14.81%)p5.67(83.94%)d0.08(1.25%) - ********** Hartree
185 RY*(2)C13 s(20.32%)p0.52(10.59%)d3.40(69.09%) - ********** Hartree
186 RY*(3)C13 s(19.21%)p3.83(73.63%)d0.37(7.16%) - ********** Hartree
187 RY*(4)C13 s(0.33%)p12.29(4.10%)d99.99(95.56%) - ********** Hartree
188 RY*(5)C13 s(37.24%)p0.88(32.88%)d0.80(29.89%) - ********** Hartree
189 RY*(6)C13 s(4.83%)p16.27(78.61%)d3.43(16.56%) - ********** Hartree
190 RY*(7)C13 s(51.01%)p0.02(1.02%)d0.94(47.97%) - ********** Hartree
191 RY*(8)C13 s(43.38%)p0.10(4.36%)d1.20(52.26%) - ********** Hartree
192 RY*(9)C13 s(6.61%)p1.32(8.75%)d12.81(84.64%) - ********** Hartree
193 RY*(10)C13 s(2.21%)p1.16(2.57%)d43.02(95.22%) - ********** Hartree
194 RY*(1)O14 s(0.79%)p99.99(99.10%)d0.14(0.11%) - ********** Hartree
195 RY*(2)O14 s(10.09%)p8.63(87.07%)d0.28(2.84%) - ********** Hartree
196 RY*(3)O14 s(30.24%)p1.66(50.25%)d0.65(19.52%) - ********** Hartree
197 RY*(4)O14 s(49.69%)p0.03(1.66%)d0.98(48.65%) - ********** Hartree
198 RY*(5)O14 s(26.97%)p1.93(52.08%)d0.78(20.94%) - ********** Hartree
199 RY*(6)O14 s(6.36%)p1.09(6.90%)d13.65(86.74%) - ********** Hartree
200 RY*(7)O14 s(2.88%)p0.39(1.13%)d33.37(95.99%) - ********** Hartree
201 RY*(8)O14 s(2.05%)p0.02(0.05%)d47.66(97.90%) - ********** Hartree
202 RY*(9)O14 s(70.87%)p0.01(0.40%)d0.41(28.73%) - ********** Hartree
203 RY*(10)O14 s(0.08%)p29.58(2.32%)d99.99(97.61%) - ********** 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 210, 211 - ********** Hartree
2 BD(1)C1-C6 212, 213 - ********** Hartree
3 BD(2)C1-C6 214, 215 - ********** Hartree
4 BD(1)C1-H20 216, 217 - ********** Hartree
5 BD(1)C2-C3 218, 219 - ********** Hartree
6 BD(2)C2-C3 220, 221 - ********** Hartree
7 BD(1)C2-H19 222, 223 - ********** Hartree
8 BD(1)C3-C4 224, 225 - ********** Hartree
9 BD(1)C3-H18 226, 227 - ********** Hartree
10 BD(1)C4-C5 228, 229 - ********** Hartree
11 BD(2)C4-C5 230, 231 - ********** Hartree
12 BD(1)C4-C11 232, 233 - ********** Hartree
13 BD(1)C5-C6 234, 235 - ********** Hartree
14 BD(1)C5-N8 236, 237 - ********** Hartree
15 BD(1)C6-H7 238, 239 - ********** Hartree
16 BD(1)N8-O9 240, 241 - ********** Hartree
17 BD(1)N8-O10 242, 243 - ********** Hartree
18 BD(2)N8-O10 244, 245 - ********** Hartree
19 BD(1)C11-C12 246, 247 - ********** Hartree
20 BD(2)C11-C12 248, 249 - ********** Hartree
21 BD(1)C11-H17 250, 251 - ********** Hartree
22 BD(1)C12-C13 252, 253 - ********** Hartree
23 BD(1)C12-H16 254, 255 - ********** Hartree
24 BD(1)C13-O14 256, 257 - ********** Hartree
25 BD(2)C13-O14 258, 259 - ********** Hartree
26 BD(1)C13-H15 260, 261 - ********** Hartree
27 CR(1)C1 262 - ********** Hartree
28 CR(1)C2 263 - ********** Hartree
29 CR(1)C3 264 - ********** Hartree
30 CR(1)C4 265 - ********** Hartree
31 CR(1)C5 266 - ********** Hartree
32 CR(1)C6 267 - ********** Hartree
33 CR(1)N8 268 - ********** Hartree
34 CR(1)O9 269 - ********** Hartree
35 CR(1)O10 270 - ********** Hartree
36 CR(1)C11 271 - ********** Hartree
37 CR(1)C12 272 - ********** Hartree
38 CR(1)C13 273 - ********** Hartree
39 CR(1)O14 274 - ********** Hartree
40 LP(1)O9 275 - ********** Hartree
41 LP(2)O9 276 - ********** Hartree
42 LP(3)O9 277 - ********** Hartree
43 LP(1)O10 278 - ********** Hartree
44 LP(2)O10 279 - ********** Hartree
45 LP(1)O14 280 - ********** Hartree
46 LP(2)O14 281 - ********** Hartree
47 RY*(1)C1 282 - ********** Hartree
48 RY*(2)C1 283 - ********** Hartree
49 RY*(3)C1 284 - ********** Hartree
50 RY*(4)C1 285 - ********** Hartree
51 RY*(5)C1 286 - ********** Hartree
52 RY*(6)C1 287 - ********** Hartree
53 RY*(7)C1 288 - ********** Hartree
54 RY*(8)C1 289 - ********** Hartree
55 RY*(9)C1 290 - ********** Hartree
56 RY*(10)C1 291 - ********** Hartree
57 RY*(1)C2 292 - ********** Hartree
58 RY*(2)C2 293 - ********** Hartree
59 RY*(3)C2 294 - ********** Hartree
60 RY*(4)C2 295 - ********** Hartree
61 RY*(5)C2 296 - ********** Hartree
62 RY*(6)C2 297 - ********** Hartree
63 RY*(7)C2 298 - ********** Hartree
64 RY*(8)C2 299 - ********** Hartree
65 RY*(9)C2 300 - ********** Hartree
66 RY*(10)C2 301 - ********** Hartree
67 RY*(1)C3 302 - ********** Hartree
68 RY*(2)C3 303 - ********** Hartree
69 RY*(3)C3 304 - ********** Hartree
70 RY*(4)C3 305 - ********** Hartree
71 RY*(5)C3 306 - ********** Hartree
72 RY*(6)C3 307 - ********** Hartree
73 RY*(7)C3 308 - ********** Hartree
74 RY*(8)C3 309 - ********** Hartree
75 RY*(9)C3 310 - ********** Hartree
76 RY*(10)C3 311 - ********** Hartree
77 RY*(1)C4 312 - ********** Hartree
78 RY*(2)C4 313 - ********** Hartree
79 RY*(3)C4 314 - ********** Hartree
80 RY*(4)C4 315 - ********** Hartree
81 RY*(5)C4 316 - ********** Hartree
82 RY*(6)C4 317 - ********** Hartree
83 RY*(7)C4 318 - ********** Hartree
84 RY*(8)C4 319 - ********** Hartree
85 RY*(9)C4 320 - ********** Hartree
86 RY*(10)C4 321 - ********** Hartree
87 RY*(1)C5 322 - ********** Hartree
88 RY*(2)C5 323 - ********** Hartree
89 RY*(3)C5 324 - ********** Hartree
90 RY*(4)C5 325 - ********** Hartree
91 RY*(5)C5 326 - ********** Hartree
92 RY*(6)C5 327 - ********** Hartree
93 RY*(7)C5 328 - ********** Hartree
94 RY*(8)C5 329 - ********** Hartree
95 RY*(9)C5 330 - ********** Hartree
96 RY*(10)C5 331 - ********** Hartree
97 RY*(1)C6 332 - ********** Hartree
98 RY*(2)C6 333 - ********** Hartree
99 RY*(3)C6 334 - ********** Hartree
100 RY*(4)C6 335 - ********** Hartree
101 RY*(5)C6 336 - ********** Hartree
102 RY*(6)C6 337 - ********** Hartree
103 RY*(7)C6 338 - ********** Hartree
104 RY*(8)C6 339 - ********** Hartree
105 RY*(9)C6 340 - ********** Hartree
106 RY*(10)C6 341 - ********** Hartree
107 RY*(1)H7 342 - ********** Hartree
108 RY*(1)N8 343 - ********** Hartree
109 RY*(2)N8 344 - ********** Hartree
110 RY*(3)N8 345 - ********** Hartree
111 RY*(4)N8 346 - ********** Hartree
112 RY*(5)N8 347 - ********** Hartree
113 RY*(6)N8 348 - ********** Hartree
114 RY*(7)N8 349 - ********** Hartree
115 RY*(8)N8 350 - ********** Hartree
116 RY*(9)N8 351 - ********** Hartree
117 RY*(10)N8 352 - ********** Hartree
118 RY*(1)O9 353 - ********** Hartree
119 RY*(2)O9 354 - ********** Hartree
120 RY*(3)O9 355 - ********** Hartree
121 RY*(4)O9 356 - ********** Hartree
122 RY*(5)O9 357 - ********** Hartree
123 RY*(6)O9 358 - ********** Hartree
124 RY*(7)O9 359 - ********** Hartree
125 RY*(8)O9 360 - ********** Hartree
126 RY*(9)O9 361 - ********** Hartree
127 RY*(10)O9 362 - ********** Hartree
128 RY*(1)O10 363 - ********** Hartree
129 RY*(2)O10 364 - ********** Hartree
130 RY*(3)O10 365 - ********** Hartree
131 RY*(4)O10 366 - ********** Hartree
132 RY*(5)O10 367 - ********** Hartree
133 RY*(6)O10 368 - ********** Hartree
134 RY*(7)O10 369 - ********** Hartree
135 RY*(8)O10 370 - ********** Hartree
136 RY*(9)O10 371 - ********** Hartree
137 RY*(10)O10 372 - ********** Hartree
138 RY*(1)C11 373 - ********** Hartree
139 RY*(2)C11 374 - ********** Hartree
140 RY*(3)C11 375 - ********** Hartree
141 RY*(4)C11 376 - ********** Hartree
142 RY*(5)C11 377 - ********** Hartree
143 RY*(6)C11 378 - ********** Hartree
144 RY*(7)C11 379 - ********** Hartree
145 RY*(8)C11 380 - ********** Hartree
146 RY*(9)C11 381 - ********** Hartree
147 RY*(10)C11 382 - ********** Hartree
148 RY*(1)C12 383 - ********** Hartree
149 RY*(2)C12 384 - ********** Hartree
150 RY*(3)C12 385 - ********** Hartree
151 RY*(4)C12 386 - ********** Hartree
152 RY*(5)C12 387 - ********** Hartree
153 RY*(6)C12 388 - ********** Hartree
154 RY*(7)C12 389 - ********** Hartree
155 RY*(8)C12 390 - ********** Hartree
156 RY*(9)C12 391 - ********** Hartree
157 RY*(10)C12 392 - ********** Hartree
158 RY*(1)C13 393 - ********** Hartree
159 RY*(2)C13 394 - ********** Hartree
160 RY*(3)C13 395 - ********** Hartree
161 RY*(4)C13 396 - ********** Hartree
162 RY*(5)C13 397 - ********** Hartree
163 RY*(6)C13 398 - ********** Hartree
164 RY*(7)C13 399 - ********** Hartree
165 RY*(8)C13 400 - ********** Hartree
166 RY*(9)C13 401 - ********** Hartree
167 RY*(10)C13 402 - ********** Hartree
168 RY*(1)O14 403 - ********** Hartree
169 RY*(2)O14 404 - ********** Hartree
170 RY*(3)O14 405 - ********** Hartree
171 RY*(4)O14 406 - ********** Hartree
172 RY*(5)O14 407 - ********** Hartree
173 RY*(6)O14 408 - ********** Hartree
174 RY*(7)O14 409 - ********** Hartree
175 RY*(8)O14 410 - ********** Hartree
176 RY*(9)O14 411 - ********** Hartree
177 RY*(10)O14 412 - ********** Hartree
178 RY*(1)H15 413 - ********** Hartree
179 RY*(1)H16 414 - ********** Hartree
180 RY*(1)H17 415 - ********** Hartree
181 RY*(1)H18 416 - ********** Hartree
182 RY*(1)H19 417 - ********** Hartree
183 RY*(1)H20 418 - ********** 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

SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE.