WebMO Job Summary

611587: 4-(4-Methoxyphenyl)-morpholine, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry C11H15NO2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -633.36563862 Hartree
Dipole Moment 1.6538 Debye
Server batch (624868)
CPU time 373.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.4386121 0.08134334387
b 0.2926607 0.00976211016
c 0.2697677 0.00899848188

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.17115 Ha
2 - 2 - -19.14629 Ha
3 - 2 - -14.33787 Ha
4 - 2 - -10.23769 Ha
5 - 2 - -10.2375 Ha
6 - 2 - -10.22979 Ha
7 - 2 - -10.22975 Ha
8 - 2 - -10.21389 Ha
9 - 2 - -10.21316 Ha
10 - 2 - -10.21225 Ha
11 - 2 - -10.18495 Ha
12 - 2 - -10.18367 Ha
13 - 2 - -10.18324 Ha
14 - 2 - -10.18014 Ha
15 - 2 - -1.05653 Ha
16 - 2 - -1.03434 Ha
17 - 2 - -0.93235 Ha
18 - 2 - -0.83837 Ha
19 - 2 - -0.77287 Ha
20 - 2 - -0.75323 Ha
21 - 2 - -0.74131 Ha
22 - 2 - -0.70599 Ha
23 - 2 - -0.66504 Ha
24 - 2 - -0.65591 Ha
25 - 2 - -0.60363 Ha
26 - 2 - -0.59058 Ha
27 - 2 - -0.56061 Ha
28 - 2 - -0.53562 Ha
29 - 2 - -0.51373 Ha
30 - 2 - -0.48445 Ha
31 - 2 - -0.47412 Ha
32 - 2 - -0.46857 Ha
33 - 2 - -0.4635 Ha
34 - 2 - -0.45409 Ha
35 - 2 - -0.44907 Ha
36 - 2 - -0.43554 Ha
37 - 2 - -0.43118 Ha
38 - 2 - -0.41797 Ha
39 - 2 - -0.40702 Ha
40 - 2 - -0.39111 Ha
41 - 2 - -0.38411 Ha
42 - 2 - -0.37115 Ha
43 - 2 - -0.36427 Ha
44 - 2 - -0.35879 Ha
45 - 2 - -0.34763 Ha
46 - 2 - -0.32201 Ha
47 - 2 - -0.31731 Ha
48 - 2 - -0.30679 Ha
49 - 2 - -0.26149 Ha
50 - 2 - -0.24688 Ha
51 - 2 - -0.24187 Ha
52 - 2 - -0.18624 Ha
53 - 0 - 0.00205 Ha
54 - 0 - 0.02325 Ha
55 - 0 - 0.09163 Ha
56 - 0 - 0.10029 Ha
57 - 0 - 0.10898 Ha
58 - 0 - 0.11587 Ha
59 - 0 - 0.12338 Ha
60 - 0 - 0.1276 Ha
61 - 0 - 0.14064 Ha
62 - 0 - 0.1462 Ha
63 - 0 - 0.1571 Ha
64 - 0 - 0.15771 Ha
65 - 0 - 0.15987 Ha
66 - 0 - 0.16789 Ha
67 - 0 - 0.16984 Ha
68 - 0 - 0.17223 Ha
69 - 0 - 0.17883 Ha
70 - 0 - 0.18934 Ha
71 - 0 - 0.19714 Ha
72 - 0 - 0.20737 Ha
73 - 0 - 0.2348 Ha
74 - 0 - 0.23876 Ha
75 - 0 - 0.24845 Ha
76 - 0 - 0.25084 Ha
77 - 0 - 0.26342 Ha
78 - 0 - 0.27016 Ha
79 - 0 - 0.2822 Ha
80 - 0 - 0.33972 Ha
81 - 0 - 0.34654 Ha
82 - 0 - 0.35891 Ha
83 - 0 - 0.37923 Ha
84 - 0 - 0.48193 Ha
85 - 0 - 0.50021 Ha
86 - 0 - 0.50912 Ha
87 - 0 - 0.52365 Ha
88 - 0 - 0.5331 Ha
89 - 0 - 0.54007 Ha
90 - 0 - 0.55066 Ha
91 - 0 - 0.55362 Ha
92 - 0 - 0.5577 Ha
93 - 0 - 0.56427 Ha
94 - 0 - 0.56814 Ha
95 - 0 - 0.57999 Ha
96 - 0 - 0.58791 Ha
97 - 0 - 0.59525 Ha
98 - 0 - 0.5971 Ha
99 - 0 - 0.61152 Ha
100 - 0 - 0.62017 Ha
101 - 0 - 0.62645 Ha
102 - 0 - 0.63105 Ha
103 - 0 - 0.64353 Ha
104 - 0 - 0.6735 Ha
105 - 0 - 0.67837 Ha
106 - 0 - 0.68933 Ha
107 - 0 - 0.72791 Ha
108 - 0 - 0.74241 Ha
109 - 0 - 0.75177 Ha
110 - 0 - 0.76284 Ha
111 - 0 - 0.77689 Ha
112 - 0 - 0.79389 Ha
113 - 0 - 0.8246 Ha
114 - 0 - 0.83892 Ha
115 - 0 - 0.84219 Ha
116 - 0 - 0.84897 Ha
117 - 0 - 0.85161 Ha
118 - 0 - 0.85329 Ha
119 - 0 - 0.85877 Ha
120 - 0 - 0.87153 Ha
121 - 0 - 0.87751 Ha
122 - 0 - 0.88859 Ha
123 - 0 - 0.89569 Ha
124 - 0 - 0.91597 Ha
125 - 0 - 0.92203 Ha
126 - 0 - 0.93493 Ha
127 - 0 - 0.93869 Ha
128 - 0 - 0.94597 Ha
129 - 0 - 0.96142 Ha
130 - 0 - 0.9768 Ha
131 - 0 - 0.98567 Ha
132 - 0 - 1.00697 Ha
133 - 0 - 1.01434 Ha
134 - 0 - 1.04868 Ha
135 - 0 - 1.05583 Ha
136 - 0 - 1.06138 Ha
137 - 0 - 1.07741 Ha
138 - 0 - 1.13494 Ha
139 - 0 - 1.15196 Ha
140 - 0 - 1.16938 Ha
141 - 0 - 1.18153 Ha
142 - 0 - 1.18879 Ha
143 - 0 - 1.21987 Ha
144 - 0 - 1.23042 Ha
145 - 0 - 1.27721 Ha
146 - 0 - 1.29118 Ha
147 - 0 - 1.31049 Ha
148 - 0 - 1.35827 Ha
149 - 0 - 1.37252 Ha
150 - 0 - 1.37945 Ha
151 - 0 - 1.40057 Ha
152 - 0 - 1.41228 Ha
153 - 0 - 1.42607 Ha
154 - 0 - 1.46188 Ha
155 - 0 - 1.46719 Ha
156 - 0 - 1.48519 Ha
157 - 0 - 1.51841 Ha
158 - 0 - 1.52175 Ha
159 - 0 - 1.53251 Ha
160 - 0 - 1.56243 Ha
161 - 0 - 1.62256 Ha
162 - 0 - 1.66172 Ha
163 - 0 - 1.6856 Ha
164 - 0 - 1.71209 Ha
165 - 0 - 1.71562 Ha
166 - 0 - 1.77753 Ha
167 - 0 - 1.81115 Ha
168 - 0 - 1.82057 Ha
169 - 0 - 1.83088 Ha
170 - 0 - 1.84088 Ha
171 - 0 - 1.84718 Ha
172 - 0 - 1.85829 Ha
173 - 0 - 1.89106 Ha
174 - 0 - 1.92623 Ha
175 - 0 - 1.95858 Ha
176 - 0 - 1.9744 Ha
177 - 0 - 1.98239 Ha
178 - 0 - 1.99494 Ha
179 - 0 - 2.0077 Ha
180 - 0 - 2.0104 Ha
181 - 0 - 2.03136 Ha
182 - 0 - 2.0443 Ha
183 - 0 - 2.06435 Ha
184 - 0 - 2.07058 Ha
185 - 0 - 2.099 Ha
186 - 0 - 2.10575 Ha
187 - 0 - 2.11674 Ha
188 - 0 - 2.12314 Ha
189 - 0 - 2.12995 Ha
190 - 0 - 2.14354 Ha
191 - 0 - 2.15397 Ha
192 - 0 - 2.16963 Ha
193 - 0 - 2.20406 Ha
194 - 0 - 2.24304 Ha
195 - 0 - 2.25103 Ha
196 - 0 - 2.27141 Ha
197 - 0 - 2.29845 Ha
198 - 0 - 2.3115 Ha
199 - 0 - 2.32191 Ha
200 - 0 - 2.3574 Ha
201 - 0 - 2.36241 Ha
202 - 0 - 2.42186 Ha
203 - 0 - 2.44097 Ha
204 - 0 - 2.4531 Ha
205 - 0 - 2.4866 Ha
206 - 0 - 2.50628 Ha
207 - 0 - 2.5359 Ha
208 - 0 - 2.55944 Ha
209 - 0 - 2.59598 Ha
210 - 0 - 2.60733 Ha
211 - 0 - 2.64733 Ha
212 - 0 - 2.65549 Ha
213 - 0 - 2.69904 Ha
214 - 0 - 2.70984 Ha
215 - 0 - 2.72759 Ha
216 - 0 - 2.74646 Ha
217 - 0 - 2.77308 Ha
218 - 0 - 2.79356 Ha
219 - 0 - 2.80752 Ha
220 - 0 - 2.87209 Ha
221 - 0 - 2.94206 Ha
222 - 0 - 2.99051 Ha
223 - 0 - 3.01144 Ha
224 - 0 - 3.05972 Ha
225 - 0 - 3.2214 Ha
226 - 0 - 3.43919 Ha
227 - 0 - 3.95226 Ha
228 - 0 - 4.06025 Ha
229 - 0 - 4.1174 Ha
230 - 0 - 4.12094 Ha
231 - 0 - 4.12783 Ha
232 - 0 - 4.21002 Ha
233 - 0 - 4.24 Ha
234 - 0 - 4.32001 Ha
235 - 0 - 4.34359 Ha
236 - 0 - 4.36327 Ha
237 - 0 - 4.46078 Ha
238 - 0 - 4.51962 Ha
239 - 0 - 4.53671 Ha
240 - 0 - 4.79159 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.23662  
2 C 0.13920  
3 N -0.49651  
4 C -0.28157  
5 C -0.26182  
6 C -0.31540  
7 O -0.52428  
8 C 0.29886  
9 C -0.30710  
10 C -0.25917  
11 H 0.24517  
12 H 0.23717  
13 C -0.29487  
14 C -0.11090  
15 O -0.57685  
16 C -0.11537  
17 H 0.23972  
18 H 0.21032  
19 H 0.19930  
20 H 0.23035  
21 H 0.20058  
22 H 0.23029  
23 H 0.20642  
24 H 0.24431  
25 H 0.23463  
26 H 0.23730  
27 H 0.22706  
28 H 0.19973  
29 H 0.20005  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1S) 1.999046926 - -10.034311232 Hartree
2 C1 Val(2S) 0.946735756 - -0.152154152 Hartree
3 C1 Ryd(3S) 0.000842883 - 1.212072145 Hartree
4 C1 Ryd(4S) 0.000053893 - 4.062759983 Hartree
5 C1 Val(2p) 1.084229373 - -0.032052269 Hartree
6 C1 Ryd(3p) 0.004199691 - 0.862757633 Hartree
7 C1 Val(2p) 1.158852584 - -0.049425287 Hartree
8 C1 Ryd(3p) 0.004633359 - 1.027360599 Hartree
9 C1 Val(2p) 1.034320459 - -0.091355656 Hartree
10 C1 Ryd(3p) 0.000950292 - 0.696378302 Hartree
11 C1 Ryd(3d) 0.000738189 - 2.360287589 Hartree
12 C1 Ryd(3d) 0.000590946 - 1.973212816 Hartree
13 C1 Ryd(3d) 0.000429369 - 1.989908302 Hartree
14 C1 Ryd(3d) 0.000600620 - 2.417599833 Hartree
15 C1 Ryd(3d) 0.000399256 - 2.228053476 Hartree
16 C2 Cor(1S) 1.998983362 - -10.067377090 Hartree
17 C2 Val(2S) 0.829699878 - -0.108860917 Hartree
18 C2 Ryd(3S) 0.001036102 - 1.077938245 Hartree
19 C2 Ryd(4S) 0.000083591 - 4.181943302 Hartree
20 C2 Val(2p) 0.898275298 - -0.002988175 Hartree
21 C2 Ryd(3p) 0.004702544 - 1.174782433 Hartree
22 C2 Val(2p) 1.090916709 - -0.045437862 Hartree
23 C2 Ryd(3p) 0.005721073 - 1.000448214 Hartree
24 C2 Val(2p) 1.024295462 - -0.088524362 Hartree
25 C2 Ryd(3p) 0.002639291 - 0.724503025 Hartree
26 C2 Ryd(3d) 0.000934874 - 2.503606880 Hartree
27 C2 Ryd(3d) 0.001497385 - 2.044613702 Hartree
28 C2 Ryd(3d) 0.000509539 - 2.068542227 Hartree
29 C2 Ryd(3d) 0.001034596 - 2.417934451 Hartree
30 C2 Ryd(3d) 0.000467899 - 2.278136790 Hartree
31 N3 Cor(1S) 1.999358067 - -14.163617229 Hartree
32 N3 Val(2S) 1.228164622 - -0.491772297 Hartree
33 N3 Ryd(3S) 0.001125885 - 1.779096806 Hartree
34 N3 Ryd(4S) 0.000035867 - 3.818984564 Hartree
35 N3 Val(2p) 1.258309971 - -0.194763930 Hartree
36 N3 Ryd(3p) 0.001728252 - 1.187818936 Hartree
37 N3 Val(2p) 1.315484054 - -0.196468393 Hartree
38 N3 Ryd(3p) 0.002951274 - 1.236924830 Hartree
39 N3 Val(2p) 1.680024352 - -0.215628037 Hartree
40 N3 Ryd(3p) 0.005330029 - 0.973254873 Hartree
41 N3 Ryd(3d) 0.000576196 - 2.383458459 Hartree
42 N3 Ryd(3d) 0.000829096 - 2.098986566 Hartree
43 N3 Ryd(3d) 0.000885828 - 2.168490153 Hartree
44 N3 Ryd(3d) 0.000721973 - 2.451267575 Hartree
45 N3 Ryd(3d) 0.000984270 - 2.244763366 Hartree
46 C4 Cor(1S) 1.999317063 - -10.083816883 Hartree
47 C4 Val(2S) 1.026682278 - -0.236669708 Hartree
48 C4 Ryd(3S) 0.001522454 - 1.396530592 Hartree
49 C4 Ryd(4S) 0.000033456 - 4.300057034 Hartree
50 C4 Val(2p) 1.057398295 - -0.083764288 Hartree
51 C4 Ryd(3p) 0.002468448 - 0.716621493 Hartree
52 C4 Val(2p) 1.075632093 - -0.074935380 Hartree
53 C4 Ryd(3p) 0.003048395 - 0.769562276 Hartree
54 C4 Val(2p) 1.108071547 - -0.076924029 Hartree
55 C4 Ryd(3p) 0.002148220 - 0.684526978 Hartree
56 C4 Ryd(3d) 0.001100919 - 2.127258040 Hartree
57 C4 Ryd(3d) 0.000686252 - 2.044990424 Hartree
58 C4 Ryd(3d) 0.000918455 - 2.124391463 Hartree
59 C4 Ryd(3d) 0.000778597 - 2.169887202 Hartree
60 C4 Ryd(3d) 0.001764215 - 2.200085361 Hartree
61 C5 Cor(1S) 1.999040801 - -10.034108104 Hartree
62 C5 Val(2S) 0.948857026 - -0.152268165 Hartree
63 C5 Ryd(3S) 0.000630359 - 1.217186535 Hartree
64 C5 Ryd(4S) 0.000055961 - 4.052157356 Hartree
65 C5 Val(2p) 1.108565048 - -0.037603682 Hartree
66 C5 Ryd(3p) 0.003297738 - 0.975714319 Hartree
67 C5 Val(2p) 1.155452159 - -0.045598082 Hartree
68 C5 Ryd(3p) 0.004126874 - 1.017301599 Hartree
69 C5 Val(2p) 1.037977088 - -0.092369500 Hartree
70 C5 Ryd(3p) 0.001043048 - 0.681463364 Hartree
71 C5 Ryd(3d) 0.000801773 - 2.373723175 Hartree
72 C5 Ryd(3d) 0.000550458 - 1.955178844 Hartree
73 C5 Ryd(3d) 0.000427575 - 2.008526710 Hartree
74 C5 Ryd(3d) 0.000564211 - 2.430530451 Hartree
75 C5 Ryd(3d) 0.000429921 - 2.236526856 Hartree
76 C6 Cor(1S) 1.999435849 - -10.128068398 Hartree
77 C6 Val(2S) 1.097225939 - -0.275464550 Hartree
78 C6 Ryd(3S) 0.001472108 - 1.148735824 Hartree
79 C6 Ryd(4S) 0.000025596 - 4.186896176 Hartree
80 C6 Val(2p) 1.051338332 - -0.090871060 Hartree
81 C6 Ryd(3p) 0.002326149 - 0.738599611 Hartree
82 C6 Val(2p) 0.948754256 - -0.075357219 Hartree
83 C6 Ryd(3p) 0.003123979 - 0.559359062 Hartree
84 C6 Val(2p) 1.204543480 - -0.095704591 Hartree
85 C6 Ryd(3p) 0.000494409 - 0.591499743 Hartree
86 C6 Ryd(3d) 0.001581967 - 2.120113687 Hartree
87 C6 Ryd(3d) 0.000642938 - 1.806364060 Hartree
88 C6 Ryd(3d) 0.001644653 - 2.114168902 Hartree
89 C6 Ryd(3d) 0.001496257 - 2.081724563 Hartree
90 C6 Ryd(3d) 0.001295760 - 2.130056501 Hartree
91 O7 Cor(1S) 1.999746138 - -18.962574525 Hartree
92 O7 Val(2S) 1.589627069 - -0.852476238 Hartree
93 O7 Ryd(3S) 0.000776822 - 2.100232248 Hartree
94 O7 Ryd(4S) 0.000058180 - 3.615778382 Hartree
95 O7 Val(2p) 1.412928556 - -0.291684656 Hartree
96 O7 Ryd(3p) 0.001205501 - 1.316369946 Hartree
97 O7 Val(2p) 1.675611436 - -0.307177565 Hartree
98 O7 Ryd(3p) 0.001943252 - 1.294765444 Hartree
99 O7 Val(2p) 1.834687293 - -0.297309122 Hartree
100 O7 Ryd(3p) 0.002318368 - 1.077654053 Hartree
101 O7 Ryd(3d) 0.001249253 - 2.425544271 Hartree
102 O7 Ryd(3d) 0.000657055 - 2.036155521 Hartree
103 O7 Ryd(3d) 0.001328922 - 1.976611881 Hartree
104 O7 Ryd(3d) 0.001251709 - 2.529890434 Hartree
105 O7 Ryd(3d) 0.000888412 - 2.237949157 Hartree
106 C8 Cor(1S) 1.998766817 - -10.100878405 Hartree
107 C8 Val(2S) 0.828975946 - -0.124358991 Hartree
108 C8 Ryd(3S) 0.001300873 - 1.236740269 Hartree
109 C8 Ryd(4S) 0.000119272 - 3.871164799 Hartree
110 C8 Val(2p) 0.764304112 - -0.007202995 Hartree
111 C8 Ryd(3p) 0.006947173 - 0.999878060 Hartree
112 C8 Val(2p) 1.076374506 - -0.040234240 Hartree
113 C8 Ryd(3p) 0.005985019 - 0.932769155 Hartree
114 C8 Val(2p) 1.010915922 - -0.096305552 Hartree
115 C8 Ryd(3p) 0.001233699 - 0.683237031 Hartree
116 C8 Ryd(3d) 0.001445729 - 2.496166594 Hartree
117 C8 Ryd(3d) 0.002024500 - 2.009152818 Hartree
118 C8 Ryd(3d) 0.000562862 - 2.056512969 Hartree
119 C8 Ryd(3d) 0.001616601 - 2.392158933 Hartree
120 C8 Ryd(3d) 0.000571846 - 2.279604928 Hartree
121 C9 Cor(1S) 1.999020251 - -10.036944699 Hartree
122 C9 Val(2S) 0.954922677 - -0.160338418 Hartree
123 C9 Ryd(3S) 0.000643982 - 1.223869240 Hartree
124 C9 Ryd(4S) 0.000056483 - 4.035570726 Hartree
125 C9 Val(2p) 1.113591494 - -0.042649013 Hartree
126 C9 Ryd(3p) 0.003722336 - 0.916235519 Hartree
127 C9 Val(2p) 1.154329219 - -0.053261247 Hartree
128 C9 Ryd(3p) 0.003804043 - 1.026939046 Hartree
129 C9 Val(2p) 1.073172278 - -0.097878263 Hartree
130 C9 Ryd(3p) 0.001088841 - 0.672700407 Hartree
131 C9 Ryd(3d) 0.000812409 - 2.370679783 Hartree
132 C9 Ryd(3d) 0.000514867 - 1.952406325 Hartree
133 C9 Ryd(3d) 0.000457837 - 1.994300950 Hartree
134 C9 Ryd(3d) 0.000523619 - 2.425666193 Hartree
135 C9 Ryd(3d) 0.000443858 - 2.240390250 Hartree
136 C10 Cor(1S) 1.999038222 - -10.031891897 Hartree
137 C10 Val(2S) 0.956815880 - -0.155788152 Hartree
138 C10 Ryd(3S) 0.000870281 - 1.254976990 Hartree
139 C10 Ryd(4S) 0.000051078 - 4.016549548 Hartree
140 C10 Val(2p) 1.088723885 - -0.028841280 Hartree
141 C10 Ryd(3p) 0.004968058 - 0.832604387 Hartree
142 C10 Val(2p) 1.157237962 - -0.049075483 Hartree
143 C10 Ryd(3p) 0.004571887 - 1.036953496 Hartree
144 C10 Val(2p) 1.043030523 - -0.090687603 Hartree
145 C10 Ryd(3p) 0.001111086 - 0.671499847 Hartree
146 C10 Ryd(3d) 0.000818494 - 2.380858332 Hartree
147 C10 Ryd(3d) 0.000532946 - 1.967748968 Hartree
148 C10 Ryd(3d) 0.000451625 - 1.963897754 Hartree
149 C10 Ryd(3d) 0.000529475 - 2.392952290 Hartree
150 C10 Ryd(3d) 0.000418862 - 2.252130976 Hartree
151 H11 Val(1S) 0.753582009 - 0.104000454 Hartree
152 H11 Ryd(2S) 0.001251270 - 0.585159774 Hartree
153 H12 Val(1S) 0.761920031 - 0.097237000 Hartree
154 H12 Ryd(2S) 0.000911712 - 0.640018378 Hartree
155 C13 Cor(1S) 1.999342795 - -10.082174385 Hartree
156 C13 Val(2S) 1.022407830 - -0.235724624 Hartree
157 C13 Ryd(3S) 0.001570466 - 1.401267832 Hartree
158 C13 Ryd(4S) 0.000034815 - 4.298086047 Hartree
159 C13 Val(2p) 1.031364853 - -0.080762223 Hartree
160 C13 Ryd(3p) 0.002936258 - 0.792699610 Hartree
161 C13 Val(2p) 0.994854437 - -0.067010453 Hartree
162 C13 Ryd(3p) 0.002238695 - 0.632363477 Hartree
163 C13 Val(2p) 1.231810334 - -0.091917825 Hartree
164 C13 Ryd(3p) 0.003123507 - 0.837126079 Hartree
165 C13 Ryd(3d) 0.001111989 - 2.194849908 Hartree
166 C13 Ryd(3d) 0.000712934 - 2.006250174 Hartree
167 C13 Ryd(3d) 0.001589830 - 2.142535964 Hartree
168 C13 Ryd(3d) 0.000828780 - 2.211435020 Hartree
169 C13 Ryd(3d) 0.000946342 - 2.132083969 Hartree
170 C14 Cor(1S) 1.999265220 - -10.110475344 Hartree
171 C14 Val(2S) 1.022481920 - -0.239562481 Hartree
172 C14 Ryd(3S) 0.001625606 - 1.367220238 Hartree
173 C14 Ryd(4S) 0.000051483 - 4.294276812 Hartree
174 C14 Val(2p) 1.017216761 - -0.068819085 Hartree
175 C14 Ryd(3p) 0.005019520 - 0.632977486 Hartree
176 C14 Val(2p) 1.004648943 - -0.073422826 Hartree
177 C14 Ryd(3p) 0.004480183 - 0.801442539 Hartree
178 C14 Val(2p) 1.046803910 - -0.073008469 Hartree
179 C14 Ryd(3p) 0.002344948 - 0.667559920 Hartree
180 C14 Ryd(3d) 0.001692596 - 2.150687078 Hartree
181 C14 Ryd(3d) 0.000858604 - 2.032653696 Hartree
182 C14 Ryd(3d) 0.001415852 - 2.105794262 Hartree
183 C14 Ryd(3d) 0.001009500 - 2.107527168 Hartree
184 C14 Ryd(3d) 0.001983017 - 2.176272784 Hartree
185 O15 Cor(1S) 1.999812914 - -18.939246901 Hartree
186 O15 Val(2S) 1.623832981 - -0.851335170 Hartree
187 O15 Ryd(3S) 0.001213603 - 1.581811164 Hartree
188 O15 Ryd(4S) 0.000025166 - 3.821272416 Hartree
189 O15 Val(2p) 1.753330524 - -0.290638003 Hartree
190 O15 Ryd(3p) 0.002156915 - 1.136511032 Hartree
191 O15 Val(2p) 1.409091217 - -0.260820527 Hartree
192 O15 Ryd(3p) 0.001165914 - 1.355040030 Hartree
193 O15 Val(2p) 1.778283817 - -0.279808631 Hartree
194 O15 Ryd(3p) 0.002315474 - 1.168490174 Hartree
195 O15 Ryd(3d) 0.001087291 - 2.436303253 Hartree
196 O15 Ryd(3d) 0.001532535 - 2.108553186 Hartree
197 O15 Ryd(3d) 0.000637706 - 2.268385043 Hartree
198 O15 Ryd(3d) 0.001239160 - 2.147046630 Hartree
199 O15 Ryd(3d) 0.001125557 - 2.120961367 Hartree
200 C16 Cor(1S) 1.999261743 - -10.110492074 Hartree
201 C16 Val(2S) 1.023615016 - -0.240971749 Hartree
202 C16 Ryd(3S) 0.001631169 - 1.353717198 Hartree
203 C16 Ryd(4S) 0.000051428 - 4.291431446 Hartree
204 C16 Val(2p) 0.973507526 - -0.066611704 Hartree
205 C16 Ryd(3p) 0.005102530 - 0.612534432 Hartree
206 C16 Val(2p) 0.881989747 - -0.062697890 Hartree
207 C16 Ryd(3p) 0.002888563 - 0.669076471 Hartree
208 C16 Val(2p) 1.216568379 - -0.088200693 Hartree
209 C16 Ryd(3p) 0.003811357 - 0.820394301 Hartree
210 C16 Ryd(3d) 0.001760324 - 2.157985990 Hartree
211 C16 Ryd(3d) 0.000789079 - 2.020047168 Hartree
212 C16 Ryd(3d) 0.001740698 - 2.110619183 Hartree
213 C16 Ryd(3d) 0.001465268 - 2.158775835 Hartree
214 C16 Ryd(3d) 0.001191752 - 2.126682751 Hartree
215 H17 Val(1S) 0.759027921 - 0.084709238 Hartree
216 H17 Ryd(2S) 0.001255248 - 0.687551153 Hartree
217 H18 Val(1S) 0.785512777 - 0.074428812 Hartree
218 H18 Ryd(2S) 0.004164432 - 0.666342133 Hartree
219 H19 Val(1S) 0.797551660 - 0.068156332 Hartree
220 H19 Ryd(2S) 0.003145159 - 0.663707796 Hartree
221 H20 Val(1S) 0.768599194 - 0.087979561 Hartree
222 H20 Ryd(2S) 0.001049322 - 0.615891535 Hartree
223 H21 Val(1S) 0.796324794 - 0.069913321 Hartree
224 H21 Ryd(2S) 0.003091639 - 0.664938844 Hartree
225 H22 Val(1S) 0.768643585 - 0.088463574 Hartree
226 H22 Ryd(2S) 0.001064107 - 0.616425363 Hartree
227 H23 Val(1S) 0.789431864 - 0.068288459 Hartree
228 H23 Ryd(2S) 0.004144969 - 0.689496484 Hartree
229 H24 Val(1S) 0.754119333 - 0.083769292 Hartree
230 H24 Ryd(2S) 0.001566795 - 0.664965397 Hartree
231 H25 Val(1S) 0.764277026 - 0.094166154 Hartree
232 H25 Ryd(2S) 0.001089296 - 0.612511913 Hartree
233 H26 Val(1S) 0.761812719 - 0.091141889 Hartree
234 H26 Ryd(2S) 0.000887958 - 0.630832870 Hartree
235 H27 Val(1S) 0.772392173 - 0.078805324 Hartree
236 H27 Ryd(2S) 0.000544747 - 0.599068604 Hartree
237 H28 Val(1S) 0.798306367 - 0.054929772 Hartree
238 H28 Ryd(2S) 0.001962187 - 0.653946776 Hartree
239 H29 Val(1S) 0.798016469 - 0.055312551 Hartree
240 H29 Ryd(2S) 0.001935310 - 0.653068856 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 BD(1)C1(C2) 1s(35.09%)p1.85(64.87%)d0.00(0.04%) 0.986387470 - -0.042526636 Hartree
2 BD(1)C2(C1) 2s(35.44%)p1.82(64.52%)d0.00(0.04%) 1.011527233 - -0.055523901 Hartree
3 BD(2)C1(C2) 1s(0.01%)p1.00(99.95%)d0.00(0.04%) 1.025057111 - -0.096436811 Hartree
4 BD(2)C2(C1) 2s(0.01%)p1.00(99.96%)d0.00(0.03%) 1.024568539 - -0.095146305 Hartree
5 BD(1)C1(C9) 1s(35.73%)p1.80(64.23%)d0.00(0.04%) 0.988792539 - -0.040518724 Hartree
6 BD(1)C9(C1) 9s(36.03%)p1.77(63.93%)d0.00(0.04%) 0.997679886 - -0.041936026 Hartree
7 BD(1)C1(H25) 1s(29.13%)p2.43(70.82%)d0.00(0.05%) 1.227665484 - -0.128457698 Hartree
8 BD(1)H25(C1) 25s(100.00%) 0.764275246 - 0.094989733 Hartree
9 BD(1)C2(N3) 2s(28.54%)p2.50(71.37%)d0.00(0.09%) 0.798096330 - -0.024175065 Hartree
10 BD(1)N3(C2) 3s(32.84%)p2.04(67.11%)d0.00(0.05%) 1.214706285 - -0.273777708 Hartree
11 BD(1)C2(C5) 2s(35.92%)p1.78(64.04%)d0.00(0.04%) 1.011406961 - -0.058747822 Hartree
12 BD(1)C5(C2) 5s(34.72%)p1.88(65.24%)d0.00(0.04%) 0.990100907 - -0.044873441 Hartree
13 BD(1)N3(C4) 3s(27.97%)p2.57(71.99%)d0.00(0.04%) 1.221432978 - -0.279537616 Hartree
14 BD(1)C4(N3) 4s(23.14%)p3.32(76.73%)d0.01(0.13%) 0.780744485 - -0.055619470 Hartree
15 BD(1)N3(C13) 3s(29.32%)p2.41(70.63%)d0.00(0.05%) 1.220624520 - -0.282485976 Hartree
16 BD(1)C13(N3) 13s(23.38%)p3.27(76.49%)d0.01(0.13%) 0.784632192 - -0.051725337 Hartree
17 BD(1)C4(C16) 4s(27.46%)p2.64(72.49%)d0.00(0.05%) 1.027785197 - -0.116476065 Hartree
18 BD(1)C16(C4) 16s(29.00%)p2.45(70.94%)d0.00(0.05%) 0.988871895 - -0.104843080 Hartree
19 BD(1)C4(H17) 4s(24.98%)p3.00(74.95%)d0.00(0.07%) 1.231018461 - -0.135680801 Hartree
20 BD(1)H17(C4) 17s(100.00%) 0.759026015 - 0.085635172 Hartree
21 BD(1)C4(H18) 4s(24.47%)p3.08(75.46%)d0.00(0.07%) 1.233413872 - -0.139478304 Hartree
22 BD(1)H18(C4) 18s(100.00%) 0.785437270 - 0.079983467 Hartree
23 BD(1)C5(C10) 5s(35.81%)p1.79(64.16%)d0.00(0.04%) 0.996963254 - -0.040872090 Hartree
24 BD(1)C10(C5) 10s(35.93%)p1.78(64.03%)d0.00(0.04%) 0.990032802 - -0.035807374 Hartree
25 BD(2)C5(C10) 5s(0.01%)p1.00(99.95%)d0.00(0.04%) 1.037354264 - -0.097242176 Hartree
26 BD(2)C10(C5) 10s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.032021102 - -0.094254266 Hartree
27 BD(1)C5(H12) 5s(29.42%)p2.40(70.53%)d0.00(0.05%) 1.229967095 - -0.128513547 Hartree
28 BD(1)H12(C5) 12s(100.00%) 0.761918805 - 0.097927053 Hartree
29 BD(1)C6(O7) 6s(21.16%)p3.71(78.58%)d0.01(0.26%) 0.645572512 - -0.060142680 Hartree
30 BD(1)O7(C6) 7s(28.38%)p2.52(71.56%)d0.00(0.07%) 1.355432145 - -0.449929058 Hartree
31 BD(1)C6(H27) 6s(26.06%)p2.83(73.87%)d0.00(0.07%) 1.226460042 - -0.142604038 Hartree
32 BD(1)H27(C6) 27s(100.00%) 0.772391573 - 0.079313322 Hartree
33 BD(1)C6(H28) 6s(26.42%)p2.78(73.50%)d0.00(0.07%) 1.218751925 - -0.151146528 Hartree
34 BD(1)H28(C6) 28s(100.00%) 0.798286530 - 0.057763709 Hartree
35 BD(1)C6(H29) 6s(26.43%)p2.78(73.50%)d0.00(0.07%) 1.218967668 - -0.151094158 Hartree
36 BD(1)H29(C6) 29s(100.00%) 0.797996968 - 0.058123055 Hartree
37 BD(1)O7(C8) 7s(32.86%)p2.04(67.07%)d0.00(0.07%) 1.350870944 - -0.462902100 Hartree
38 BD(1)C8(O7) 8s(24.96%)p3.00(74.83%)d0.01(0.21%) 0.670079373 - -0.035403449 Hartree
39 BD(1)C8(C9) 8s(38.02%)p1.63(61.94%)d0.00(0.04%) 1.003239724 - -0.061327502 Hartree
40 BD(1)C9(C8) 9s(34.21%)p1.92(65.75%)d0.00(0.04%) 1.005557028 - -0.059714008 Hartree
41 BD(2)C8(C9) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.005327287 - -0.101683526 Hartree
42 BD(2)C9(C8) 9s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.066890228 - -0.102261057 Hartree
43 BD(1)C8(C10) 8s(36.83%)p1.71(63.14%)d0.00(0.04%) 1.006587250 - -0.055316192 Hartree
44 BD(1)C10(C8) 10s(34.32%)p1.91(65.63%)d0.00(0.04%) 0.990503645 - -0.048718044 Hartree
45 BD(1)C9(H26) 9s(29.72%)p2.36(70.23%)d0.00(0.05%) 1.229575076 - -0.133410796 Hartree
46 BD(1)H26(C9) 26s(100.00%) 0.761811571 - 0.091811987 Hartree
47 BD(1)C10(H11) 10s(29.72%)p2.36(70.23%)d0.00(0.05%) 1.237463185 - -0.127563617 Hartree
48 BD(1)H11(C10) 11s(100.00%) 0.753579296 - 0.105028790 Hartree
49 BD(1)C13(C14) 13s(27.44%)p2.64(72.52%)d0.00(0.05%) 1.032735253 - -0.116666286 Hartree
50 BD(1)C14(C13) 14s(28.93%)p2.45(71.01%)d0.00(0.05%) 0.983378887 - -0.101940762 Hartree
51 BD(1)C13(H23) 13s(24.59%)p3.06(75.34%)d0.00(0.07%) 1.231344170 - -0.142837337 Hartree
52 BD(1)H23(C13) 23s(100.00%) 0.789353006 - 0.073972533 Hartree
53 BD(1)C13(H24) 13s(24.65%)p3.05(75.28%)d0.00(0.07%) 1.236823033 - -0.138910379 Hartree
54 BD(1)H24(C13) 24s(100.00%) 0.754114275 - 0.085282642 Hartree
55 BD(1)C14(O15) 14s(20.51%)p3.86(79.24%)d0.01(0.25%) 0.667807722 - -0.054079298 Hartree
56 BD(1)O15(C14) 15s(27.61%)p2.62(72.31%)d0.00(0.08%) 1.342310612 - -0.420372350 Hartree
57 BD(1)C14(H21) 14s(25.25%)p2.96(74.67%)d0.00(0.08%) 1.221880691 - -0.137715289 Hartree
58 BD(1)H21(C14) 21s(100.00%) 0.796278479 - 0.074241499 Hartree
59 BD(1)C14(H22) 14s(25.30%)p2.95(74.63%)d0.00(0.08%) 1.226868346 - -0.131992020 Hartree
60 BD(1)H22(C14) 22s(100.00%) 0.768640026 - 0.089707038 Hartree
61 BD(1)O15(C16) 15s(27.56%)p2.63(72.36%)d0.00(0.08%) 1.342174462 - -0.420016711 Hartree
62 BD(1)C16(O15) 16s(20.48%)p3.87(79.27%)d0.01(0.25%) 0.668222232 - -0.054198609 Hartree
63 BD(1)C16(H19) 16s(25.20%)p2.96(74.72%)d0.00(0.08%) 1.220768959 - -0.138158913 Hartree
64 BD(1)H19(C16) 19s(100.00%) 0.797503972 - 0.072538838 Hartree
65 BD(1)C16(H20) 16s(25.30%)p2.95(74.62%)d0.00(0.08%) 1.226574243 - -0.132396654 Hartree
66 BD(1)H20(C16) 20s(100.00%) 0.768595725 - 0.089207272 Hartree
67 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999050651 - -10.034595211 Hartree
68 CR(1)C2 s(100.00%) 1.998980806 - -10.067771524 Hartree
69 CR(1)N3 s(100.00%)p0.00(0.00%) 1.999357262 - -14.163633696 Hartree
70 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999313753 - -10.083704200 Hartree
71 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999043653 - -10.034479564 Hartree
72 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999432290 - -10.127943889 Hartree
73 CR(1)O7 s(100.00%) 1.999746016 - -18.963175740 Hartree
74 CR(1)C8 s(100.00%)p0.00(0.00%) 1.998766547 - -10.101318640 Hartree
75 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999021672 - -10.037464850 Hartree
76 CR(1)C10 s(100.00%)p0.00(0.00%) 1.999041027 - -10.032200941 Hartree
77 CR(1)C13 s(100.00%)p0.00(0.00%) 1.999340862 - -10.082118959 Hartree
78 CR(1)C14 s(100.00%)p0.00(0.00%) 1.999265368 - -10.110387574 Hartree
79 CR(1)O15 s(100.00%) 1.999812824 - -18.939762773 Hartree
80 CR(1)C16 s(100.00%)p0.00(0.00%) 1.999261808 - -10.110421078 Hartree
81 LP(1)N3 s(9.82%)p9.18(90.14%)d0.00(0.04%) 1.828784901 - -0.255828458 Hartree
82 LP(1)O7 s(38.73%)p1.58(61.21%)d0.00(0.06%) 1.963400727 - -0.535248833 Hartree
83 LP(2)O7 s(0.00%)p1.00(99.91%)d0.00(0.09%) 1.848564446 - -0.297003479 Hartree
84 LP(1)O15 s(44.82%)p1.23(55.12%)d0.00(0.06%) 1.967148110 - -0.557968578 Hartree
85 LP(2)O15 s(0.01%)p1.00(99.91%)d0.00(0.08%) 1.919123891 - -0.279137806 Hartree
86 RY*(1)C1 s(0.56%)p99.99(93.46%)d10.76(5.99%) 0.004710621 - 1.294021822 Hartree
87 RY*(2)C1 s(0.13%)p99.99(98.39%)d11.75(1.48%) 0.003052145 - 0.790739571 Hartree
88 RY*(3)C1 s(1.38%)p2.95(4.07%)d68.65(94.56%) 0.000719960 - 1.898265972 Hartree
89 RY*(4)C1 s(3.53%)p24.37(86.05%)d2.95(10.41%) 0.000552975 - 0.779254171 Hartree
90 RY*(5)C1 s(93.41%)p0.05(4.83%)d0.02(1.76%) 0.000431694 - 1.123620012 Hartree
91 RY*(6)C1 s(3.51%)p0.44(1.54%)d27.03(94.95%) 0.000086963 - 2.390884757 Hartree
92 RY*(7)C1 s(57.20%)p0.01(0.84%)d0.73(41.95%) 0.000042956 - 3.280306382 Hartree
93 RY*(8)C1 s(1.28%)p3.98(5.09%)d73.27(93.63%) 0.000039193 - 2.275462625 Hartree
94 RY*(9)C1 s(26.35%)p0.18(4.86%)d2.61(68.80%) 0.000019612 - 2.538154386 Hartree
95 RY*(10)C1 s(12.69%)p0.08(1.00%)d6.80(86.30%) 0.000014223 - 2.442917461 Hartree
96 RY*(1)C2 s(0.10%)p99.99(94.31%)d53.53(5.59%) 0.005876916 - 1.100835261 Hartree
97 RY*(2)C2 s(0.59%)p99.99(88.21%)d19.13(11.20%) 0.004704708 - 1.339219187 Hartree
98 RY*(3)C2 s(7.88%)p8.82(69.54%)d2.87(22.58%) 0.002788842 - 1.088290088 Hartree
99 RY*(4)C2 s(17.26%)p1.66(28.62%)d3.14(54.13%) 0.001213383 - 1.647024918 Hartree
100 RY*(5)C2 s(1.16%)p0.41(0.48%)d84.83(98.36%) 0.000647394 - 1.930040296 Hartree
101 RY*(6)C2 s(70.51%)p0.05(3.67%)d0.37(25.82%) 0.000636518 - 1.304703322 Hartree
102 RY*(7)C2 s(0.70%)p10.99(7.69%)d99.99(91.61%) 0.000164791 - 2.252147942 Hartree
103 RY*(8)C2 s(3.46%)p2.05(7.09%)d25.84(89.45%) 0.000093166 - 2.297393490 Hartree
104 RY*(9)C2 s(75.80%)p0.00(0.23%)d0.32(23.97%) 0.000075705 - 3.854037052 Hartree
105 RY*(10)C2 s(22.62%)p0.01(0.27%)d3.41(77.10%) 0.000016316 - 2.646933924 Hartree
106 RY*(1)N3 s(9.03%)p9.88(89.18%)d0.20(1.80%) 0.007051191 - 0.959196515 Hartree
107 RY*(2)N3 s(9.19%)p8.89(81.68%)d0.99(9.13%) 0.001917966 - 1.466183808 Hartree
108 RY*(3)N3 s(0.43%)p99.99(78.61%)d49.18(20.96%) 0.001123935 - 1.454095345 Hartree
109 RY*(4)N3 s(4.24%)p0.59(2.49%)d21.99(93.27%) 0.000479085 - 2.134899023 Hartree
110 RY*(5)N3 s(45.82%)p0.17(7.74%)d1.01(46.43%) 0.000409423 - 2.036470777 Hartree
111 RY*(6)N3 s(27.29%)p0.33(8.87%)d2.34(63.84%) 0.000303895 - 2.019659271 Hartree
112 RY*(7)N3 s(5.15%)p2.75(14.16%)d15.67(80.69%) 0.000190423 - 2.173538306 Hartree
113 RY*(8)N3 s(0.29%)p46.18(13.34%)d99.99(86.37%) 0.000066305 - 2.098336867 Hartree
114 RY*(9)N3 s(98.57%)p0.00(0.36%)d0.01(1.07%) 0.000027783 - 3.800980599 Hartree
115 RY*(10)N3 s(0.05%)p72.48(3.69%)d99.99(96.25%) 0.000033783 - 2.192699185 Hartree
116 RY*(1)C4 s(4.75%)p18.27(86.75%)d1.79(8.50%) 0.003874510 - 1.106549889 Hartree
117 RY*(2)C4 s(23.77%)p1.76(41.95%)d1.44(34.28%) 0.002128048 - 1.355232869 Hartree
118 RY*(3)C4 s(0.21%)p99.99(90.56%)d43.68(9.23%) 0.001401505 - 0.748654182 Hartree
119 RY*(4)C4 s(2.62%)p12.85(33.64%)d24.35(63.74%) 0.000721862 - 1.597537897 Hartree
120 RY*(5)C4 s(32.97%)p0.97(31.93%)d1.06(35.10%) 0.000595576 - 1.401499764 Hartree
121 RY*(6)C4 s(37.79%)p0.20(7.41%)d1.45(54.80%) 0.000253275 - 1.849850784 Hartree
122 RY*(7)C4 s(3.31%)p0.44(1.47%)d28.74(95.22%) 0.000181398 - 2.109740268 Hartree
123 RY*(8)C4 s(0.84%)p5.71(4.77%)d99.99(94.39%) 0.000120509 - 2.205219813 Hartree
124 RY*(9)C4 s(1.30%)p0.31(0.41%)d75.53(98.29%) 0.000015243 - 2.076501019 Hartree
125 RY*(10)C4 s(92.40%)p0.02(1.48%)d0.07(6.12%) 0.000002993 - 4.057972930 Hartree
126 RY*(1)C5 s(0.21%)p99.99(92.82%)d32.70(6.96%) 0.003980359 - 1.287484220 Hartree
127 RY*(2)C5 s(0.06%)p99.99(97.61%)d38.38(2.33%) 0.002461533 - 0.910248291 Hartree
128 RY*(3)C5 s(5.60%)p6.45(36.14%)d10.40(58.25%) 0.000760953 - 1.436934986 Hartree
129 RY*(4)C5 s(1.09%)p49.46(53.75%)d41.56(45.17%) 0.000678804 - 1.238697292 Hartree
130 RY*(5)C5 s(90.87%)p0.06(5.43%)d0.04(3.71%) 0.000308459 - 1.130617519 Hartree
131 RY*(6)C5 s(7.50%)p0.25(1.90%)d12.08(90.60%) 0.000088649 - 2.516167321 Hartree
132 RY*(7)C5 s(55.16%)p0.00(0.25%)d0.81(44.59%) 0.000040947 - 3.324322642 Hartree
133 RY*(8)C5 s(8.91%)p0.64(5.71%)d9.58(85.38%) 0.000038834 - 2.222775027 Hartree
134 RY*(9)C5 s(24.14%)p0.19(4.63%)d2.95(71.23%) 0.000017807 - 2.519766270 Hartree
135 RY*(10)C5 s(6.51%)p0.29(1.87%)d14.08(91.62%) 0.000014520 - 2.345328924 Hartree
136 RY*(1)C6 s(20.34%)p2.46(50.11%)d1.45(29.55%) 0.002345062 - 1.157488386 Hartree
137 RY*(2)C6 s(0.75%)p99.99(95.08%)d5.59(4.17%) 0.001625971 - 0.767079970 Hartree
138 RY*(3)C6 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.001548645 - 1.993775533 Hartree
139 RY*(4)C6 s(9.28%)p2.56(23.74%)d7.21(66.98%) 0.000390496 - 1.678036435 Hartree
140 RY*(5)C6 s(0.01%)p1.00(95.66%)d0.05(4.33%) 0.000267885 - 0.610924499 Hartree
141 RY*(6)C6 s(13.87%)p0.26(3.65%)d5.95(82.48%) 0.000029581 - 2.019228333 Hartree
142 RY*(7)C6 s(1.07%)p3.91(4.18%)d88.65(94.75%) 0.000001784 - 1.927772869 Hartree
143 RY*(8)C6 s(57.71%)p0.46(26.36%)d0.28(15.93%) 0.000002096 - 1.139183242 Hartree
144 RY*(9)C6 s(96.50%)p0.01(1.09%)d0.02(2.41%) 0.000001750 - 4.061020362 Hartree
145 RY*(10)C6 s(0.40%)p1.51(0.60%)d99.99(98.99%) 0.000003965 - 2.090473976 Hartree
146 RY*(1)O7 s(19.89%)p3.56(70.83%)d0.47(9.28%) 0.002731489 - 1.156777591 Hartree
147 RY*(2)O7 s(0.01%)p1.00(97.33%)d0.03(2.66%) 0.002389775 - 1.063346912 Hartree
148 RY*(3)O7 s(9.43%)p8.01(75.50%)d1.60(15.07%) 0.000578651 - 1.752803089 Hartree
149 RY*(4)O7 s(0.00%)p0.00(0.00%)d1.00(99.99%) 0.000257267 - 2.006783304 Hartree
150 RY*(5)O7 s(66.59%)p0.29(19.13%)d0.21(14.28%) 0.000156743 - 2.091162324 Hartree
151 RY*(6)O7 s(38.86%)p0.50(19.25%)d1.08(41.89%) 0.000080793 - 2.893187231 Hartree
152 RY*(7)O7 s(56.57%)p0.13(7.16%)d0.64(36.27%) 0.000037668 - 3.143129686 Hartree
153 RY*(8)O7 s(1.50%)p1.42(2.14%)d64.06(96.36%) 0.000010181 - 1.962158578 Hartree
154 RY*(9)O7 s(5.07%)p1.37(6.96%)d17.34(87.97%) 0.000012476 - 2.349905780 Hartree
155 RY*(10)O7 s(2.10%)p0.93(1.95%)d45.68(95.95%) 0.000008645 - 2.188733945 Hartree
156 RY*(1)C8 s(1.11%)p87.48(97.05%)d1.66(1.84%) 0.007098978 - 0.969989312 Hartree
157 RY*(2)C8 s(0.03%)p99.99(86.04%)d99.99(13.93%) 0.004502959 - 1.228440210 Hartree
158 RY*(3)C8 s(0.02%)p17.70(0.27%)d99.99(99.72%) 0.002177434 - 1.969430387 Hartree
159 RY*(4)C8 s(54.64%)p0.02(0.87%)d0.81(44.49%) 0.001600702 - 1.858538643 Hartree
160 RY*(5)C8 s(0.01%)p1.00(9.93%)d9.07(90.07%) 0.000741446 - 1.802223347 Hartree
161 RY*(6)C8 s(0.01%)p1.00(89.80%)d0.11(10.19%) 0.000531224 - 0.789841269 Hartree
162 RY*(7)C8 s(18.25%)p0.65(11.79%)d3.83(69.96%) 0.000252766 - 2.029832431 Hartree
163 RY*(8)C8 s(28.69%)p0.13(3.64%)d2.36(67.67%) 0.000148572 - 2.018754486 Hartree
164 RY*(9)C8 s(75.35%)p0.01(0.52%)d0.32(24.13%) 0.000078141 - 3.729128590 Hartree
165 RY*(10)C8 s(22.08%)p0.01(0.23%)d3.52(77.69%) 0.000012477 - 2.547276008 Hartree
166 RY*(1)C9 s(0.09%)p99.99(92.87%)d82.82(7.05%) 0.003732518 - 1.280706675 Hartree
167 RY*(2)C9 s(0.20%)p99.99(98.39%)d7.18(1.41%) 0.002733173 - 0.848076450 Hartree
168 RY*(3)C9 s(0.76%)p50.61(38.40%)d80.18(60.84%) 0.000765494 - 1.442484876 Hartree
169 RY*(4)C9 s(0.02%)p99.99(57.41%)d99.99(42.57%) 0.000572941 - 1.182929517 Hartree
170 RY*(5)C9 s(94.14%)p0.00(0.44%)d0.06(5.42%) 0.000369400 - 1.191261098 Hartree
171 RY*(6)C9 s(5.10%)p0.29(1.48%)d18.31(93.42%) 0.000083002 - 2.385246885 Hartree
172 RY*(7)C9 s(70.75%)p0.00(0.33%)d0.41(28.92%) 0.000038390 - 3.664187058 Hartree
173 RY*(8)C9 s(2.51%)p2.76(6.93%)d36.04(90.55%) 0.000043550 - 2.245217956 Hartree
174 RY*(9)C9 s(1.51%)p2.52(3.80%)d62.77(94.69%) 0.000028487 - 1.832807904 Hartree
175 RY*(10)C9 s(24.97%)p0.00(0.07%)d3.00(74.96%) 0.000013350 - 2.769555117 Hartree
176 RY*(1)C10 s(0.45%)p99.99(94.37%)d11.64(5.19%) 0.004830344 - 1.261866163 Hartree
177 RY*(2)C10 s(0.04%)p99.99(98.28%)d42.70(1.69%) 0.003344162 - 0.776571900 Hartree
178 RY*(3)C10 s(0.02%)p99.99(34.86%)d99.99(65.12%) 0.000667469 - 1.492698495 Hartree
179 RY*(4)C10 s(0.25%)p99.99(62.10%)d99.99(37.65%) 0.000590536 - 1.127439254 Hartree
180 RY*(5)C10 s(97.82%)p0.00(0.36%)d0.02(1.81%) 0.000466349 - 1.176227259 Hartree
181 RY*(6)C10 s(0.63%)p3.49(2.20%)d99.99(97.17%) 0.000096811 - 2.366232785 Hartree
182 RY*(7)C10 s(99.89%)p0.00(0.08%)d0.00(0.03%) 0.000032687 - 4.129952364 Hartree
183 RY*(8)C10 s(0.09%)p32.52(2.77%)d99.99(97.14%) 0.000031166 - 1.876037770 Hartree
184 RY*(9)C10 s(0.60%)p7.41(4.44%)d99.99(94.96%) 0.000025541 - 2.307555503 Hartree
185 RY*(10)C10 s(0.24%)p2.88(0.69%)d99.99(99.07%) 0.000023439 - 2.237850922 Hartree
186 RY*(1)H11 s(100.00%) 0.001253983 - 0.584131438 Hartree
187 RY*(1)H12 s(100.00%) 0.000912938 - 0.639328325 Hartree
188 RY*(1)C13 s(2.07%)p42.89(88.81%)d4.40(9.11%) 0.004098548 - 1.090948482 Hartree
189 RY*(2)C13 s(21.06%)p3.02(63.52%)d0.73(15.42%) 0.002427408 - 1.152560303 Hartree
190 RY*(3)C13 s(0.13%)p99.99(85.47%)d99.99(14.40%) 0.001377076 - 0.816654235 Hartree
191 RY*(4)C13 s(3.10%)p11.23(34.76%)d20.07(62.14%) 0.000966063 - 1.565881561 Hartree
192 RY*(5)C13 s(33.16%)p0.31(10.31%)d1.70(56.53%) 0.000549416 - 1.704713561 Hartree
193 RY*(6)C13 s(42.10%)p0.23(9.60%)d1.15(48.30%) 0.000275091 - 1.765902391 Hartree
194 RY*(7)C13 s(2.11%)p0.74(1.56%)d45.57(96.32%) 0.000181939 - 2.110094293 Hartree
195 RY*(8)C13 s(2.67%)p1.84(4.91%)d34.65(92.42%) 0.000092595 - 2.243860588 Hartree
196 RY*(9)C13 s(0.59%)p0.51(0.30%)d99.99(99.11%) 0.000022103 - 2.096799155 Hartree
197 RY*(10)C13 s(92.95%)p0.01(1.12%)d0.06(5.93%) 0.000008112 - 4.075952299 Hartree
198 RY*(1)C14 s(0.53%)p99.99(93.89%)d10.62(5.58%) 0.003996512 - 0.885795407 Hartree
199 RY*(2)C14 s(4.76%)p15.67(74.51%)d4.36(20.73%) 0.003565687 - 1.096486561 Hartree
200 RY*(3)C14 s(18.69%)p0.50(9.33%)d3.85(71.98%) 0.001908789 - 1.798711070 Hartree
201 RY*(4)C14 s(1.57%)p43.91(68.89%)d18.83(29.54%) 0.000971145 - 1.068456807 Hartree
202 RY*(5)C14 s(7.01%)p2.91(20.38%)d10.35(72.61%) 0.000681056 - 1.722218163 Hartree
203 RY*(6)C14 s(60.37%)p0.18(11.08%)d0.47(28.55%) 0.000280873 - 1.554126637 Hartree
204 RY*(7)C14 s(7.34%)p1.51(11.06%)d11.12(81.60%) 0.000165563 - 2.061035202 Hartree
205 RY*(8)C14 s(11.80%)p0.50(5.93%)d6.97(82.27%) 0.000111379 - 2.166236134 Hartree
206 RY*(9)C14 s(2.59%)p1.36(3.53%)d36.25(93.88%) 0.000009291 - 2.028735606 Hartree
207 RY*(10)C14 s(85.36%)p0.02(1.83%)d0.15(12.81%) 0.000006754 - 3.925437133 Hartree
208 RY*(1)O15 s(3.94%)p23.35(92.04%)d1.02(4.02%) 0.002937041 - 1.126805319 Hartree
209 RY*(2)O15 s(19.24%)p3.56(68.51%)d0.64(12.25%) 0.002129754 - 1.148631424 Hartree
210 RY*(3)O15 s(75.01%)p0.31(23.12%)d0.03(1.88%) 0.000620478 - 1.689526182 Hartree
211 RY*(4)O15 s(0.05%)p99.99(72.73%)d99.99(27.22%) 0.000354239 - 1.791141843 Hartree
212 RY*(5)O15 s(0.00%)p1.00(0.51%)d99.99(99.49%) 0.000138498 - 2.117735619 Hartree
213 RY*(6)O15 s(0.04%)p99.99(26.74%)d99.99(73.22%) 0.000057762 - 2.148760943 Hartree
214 RY*(7)O15 s(21.32%)p0.33(7.09%)d3.36(71.58%) 0.000025600 - 2.410051665 Hartree
215 RY*(8)O15 s(76.70%)p0.01(0.81%)d0.29(22.50%) 0.000002184 - 3.526286417 Hartree
216 RY*(9)O15 s(3.58%)p0.59(2.12%)d26.36(94.30%) 0.000004834 - 2.103020882 Hartree
217 RY*(10)O15 s(0.13%)p52.14(6.62%)d99.99(93.25%) 0.000010483 - 2.077822988 Hartree
218 RY*(1)C16 s(0.52%)p99.99(93.54%)d11.42(5.94%) 0.003947168 - 0.888192835 Hartree
219 RY*(2)C16 s(5.36%)p13.79(73.92%)d3.87(20.72%) 0.003553038 - 1.104070776 Hartree
220 RY*(3)C16 s(18.37%)p0.55(10.12%)d3.89(71.50%) 0.001908286 - 1.784684561 Hartree
221 RY*(4)C16 s(1.83%)p39.76(72.80%)d13.85(25.37%) 0.000999601 - 1.004541313 Hartree
222 RY*(5)C16 s(7.38%)p2.41(17.75%)d10.15(74.87%) 0.000698196 - 1.758976403 Hartree
223 RY*(6)C16 s(56.33%)p0.20(11.44%)d0.57(32.23%) 0.000283580 - 1.588229718 Hartree
224 RY*(7)C16 s(8.95%)p1.05(9.40%)d9.12(81.65%) 0.000172091 - 2.093633066 Hartree
225 RY*(8)C16 s(13.19%)p0.49(6.44%)d6.09(80.37%) 0.000098951 - 2.128225631 Hartree
226 RY*(9)C16 s(85.67%)p0.02(1.96%)d0.14(12.36%) 0.000005556 - 3.932153152 Hartree
227 RY*(10)C16 s(2.41%)p1.27(3.07%)d39.17(94.52%) 0.000008977 - 2.009601545 Hartree
228 RY*(1)H17 s(100.00%) 0.001257154 - 0.686625219 Hartree
229 RY*(1)H18 s(100.00%) 0.004239939 - 0.660787478 Hartree
230 RY*(1)H19 s(100.00%) 0.003192847 - 0.659325291 Hartree
231 RY*(1)H20 s(100.00%) 0.001052791 - 0.614663824 Hartree
232 RY*(1)H21 s(100.00%) 0.003137954 - 0.660610667 Hartree
233 RY*(1)H22 s(100.00%) 0.001067666 - 0.615181899 Hartree
234 RY*(1)H23 s(100.00%) 0.004223827 - 0.683812410 Hartree
235 RY*(1)H24 s(100.00%) 0.001571853 - 0.663452048 Hartree
236 RY*(1)H25 s(100.00%) 0.001091076 - 0.611688334 Hartree
237 RY*(1)H26 s(100.00%) 0.000889106 - 0.630162773 Hartree
238 RY*(1)H27 s(100.00%) 0.000545348 - 0.598560606 Hartree
239 RY*(1)H28 s(100.00%) 0.001982025 - 0.651112840 Hartree
240 RY*(1)H29 s(100.00%) 0.001954812 - 0.650258351 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 BD(1)C1-C2 1, 2 1.974805931 - -0.678691212 Hartree
2 BD(2)C1-C2 3, 4 1.658130180 - -0.235993269 Hartree
3 BD(1)C1-C9 5, 6 1.973803437 - -0.681516300 Hartree
4 BD(1)C1-H25 7, 8 1.979566060 - -0.510139503 Hartree
5 BD(1)C2-N3 9, 10 1.982867581 - -0.743369739 Hartree
6 BD(1)C2-C5 11, 12 1.975446571 - -0.679190876 Hartree
7 BD(1)N3-C4 13, 14 1.976314244 - -0.687372104 Hartree
8 BD(1)N3-C13 15, 16 1.982640047 - -0.698425057 Hartree
9 BD(1)C4-C16 17, 18 1.989422933 - -0.609228448 Hartree
10 BD(1)C4-H17 19, 20 1.978370291 - -0.508196115 Hartree
11 BD(1)C4-H18 21, 22 1.986085986 - -0.496288460 Hartree
12 BD(1)C5-C10 23, 24 1.974806587 - -0.680914525 Hartree
13 BD(2)C5-C10 25, 26 1.716140006 - -0.237878801 Hartree
14 BD(1)C5-H12 27, 28 1.979376825 - -0.511756344 Hartree
15 BD(1)C6-O7 29, 30 1.993278141 - -0.811304968 Hartree
16 BD(1)C6-H27 31, 32 1.990906729 - -0.521851503 Hartree
17 BD(1)C6-H28 33, 34 1.995993106 - -0.524427258 Hartree
18 BD(1)C6-H29 35, 36 1.996007439 - -0.524359016 Hartree
19 BD(1)O7-C8 37, 38 1.991439755 - -0.876591711 Hartree
20 BD(1)C8-C9 39, 40 1.980288931 - -0.692819251 Hartree
21 BD(2)C8-C9 41, 42 1.660382327 - -0.243668148 Hartree
22 BD(1)C8-C10 43, 44 1.974956016 - -0.684566334 Hartree
23 BD(1)C9-H26 45, 46 1.978802791 - -0.517984400 Hartree
24 BD(1)C10-H11 47, 48 1.979193013 - -0.506715830 Hartree
25 BD(1)C13-C14 49, 50 1.988506423 - -0.607747840 Hartree
26 BD(1)C13-H23 51, 52 1.985709263 - -0.498949007 Hartree
27 BD(1)C13-H24 53, 54 1.978003898 - -0.505392653 Hartree
28 BD(1)C14-O15 55, 56 1.990306322 - -0.787844098 Hartree
29 BD(1)C14-H21 57, 58 1.987893819 - -0.503059701 Hartree
30 BD(1)C14-H22 59, 60 1.982003560 - -0.507252943 Hartree
31 BD(1)O15-C16 61, 62 1.990179721 - -0.787229847 Hartree
32 BD(1)C16-H19 63, 64 1.987751088 - -0.503621830 Hartree
33 BD(1)C16-H20 65, 66 1.981733391 - -0.507735255 Hartree
34 CR(1)C1 67 1.999050651 - -10.034595211 Hartree
35 CR(1)C2 68 1.998980806 - -10.067771524 Hartree
36 CR(1)N3 69 1.999357262 - -14.163633696 Hartree
37 CR(1)C4 70 1.999313753 - -10.083704200 Hartree
38 CR(1)C5 71 1.999043653 - -10.034479564 Hartree
39 CR(1)C6 72 1.999432290 - -10.127943889 Hartree
40 CR(1)O7 73 1.999746016 - -18.963175740 Hartree
41 CR(1)C8 74 1.998766547 - -10.101318640 Hartree
42 CR(1)C9 75 1.999021672 - -10.037464850 Hartree
43 CR(1)C10 76 1.999041027 - -10.032200941 Hartree
44 CR(1)C13 77 1.999340862 - -10.082118959 Hartree
45 CR(1)C14 78 1.999265368 - -10.110387574 Hartree
46 CR(1)O15 79 1.999812824 - -18.939762773 Hartree
47 CR(1)C16 80 1.999261808 - -10.110421078 Hartree
48 LP(1)N3 81 1.828784901 - -0.255828458 Hartree
49 LP(1)O7 82 1.963400726 - -0.535248833 Hartree
50 LP(2)O7 83 1.848564446 - -0.297003479 Hartree
51 LP(1)O15 84 1.967148110 - -0.557968578 Hartree
52 LP(2)O15 85 1.919123891 - -0.279137806 Hartree
53 RY*(1)C1 86 0.004710621 - 1.294021822 Hartree
54 RY*(2)C1 87 0.003052145 - 0.790739571 Hartree
55 RY*(3)C1 88 0.000719960 - 1.898265972 Hartree
56 RY*(4)C1 89 0.000552975 - 0.779254171 Hartree
57 RY*(5)C1 90 0.000431694 - 1.123620012 Hartree
58 RY*(6)C1 91 0.000086963 - 2.390884757 Hartree
59 RY*(7)C1 92 0.000042956 - 3.280306382 Hartree
60 RY*(8)C1 93 0.000039193 - 2.275462625 Hartree
61 RY*(9)C1 94 0.000019612 - 2.538154386 Hartree
62 RY*(10)C1 95 0.000014223 - 2.442917461 Hartree
63 RY*(1)C2 96 0.005876916 - 1.100835261 Hartree
64 RY*(2)C2 97 0.004704708 - 1.339219187 Hartree
65 RY*(3)C2 98 0.002788842 - 1.088290088 Hartree
66 RY*(4)C2 99 0.001213383 - 1.647024918 Hartree
67 RY*(5)C2 100 0.000647394 - 1.930040296 Hartree
68 RY*(6)C2 101 0.000636518 - 1.304703322 Hartree
69 RY*(7)C2 102 0.000164791 - 2.252147942 Hartree
70 RY*(8)C2 103 0.000093166 - 2.297393490 Hartree
71 RY*(9)C2 104 0.000075705 - 3.854037052 Hartree
72 RY*(10)C2 105 0.000016316 - 2.646933924 Hartree
73 RY*(1)N3 106 0.007051191 - 0.959196515 Hartree
74 RY*(2)N3 107 0.001917966 - 1.466183808 Hartree
75 RY*(3)N3 108 0.001123935 - 1.454095345 Hartree
76 RY*(4)N3 109 0.000479085 - 2.134899023 Hartree
77 RY*(5)N3 110 0.000409423 - 2.036470777 Hartree
78 RY*(6)N3 111 0.000303895 - 2.019659271 Hartree
79 RY*(7)N3 112 0.000190423 - 2.173538306 Hartree
80 RY*(8)N3 113 0.000066305 - 2.098336867 Hartree
81 RY*(9)N3 114 0.000027783 - 3.800980599 Hartree
82 RY*(10)N3 115 0.000033783 - 2.192699185 Hartree
83 RY*(1)C4 116 0.003874510 - 1.106549889 Hartree
84 RY*(2)C4 117 0.002128048 - 1.355232869 Hartree
85 RY*(3)C4 118 0.001401505 - 0.748654182 Hartree
86 RY*(4)C4 119 0.000721862 - 1.597537897 Hartree
87 RY*(5)C4 120 0.000595576 - 1.401499764 Hartree
88 RY*(6)C4 121 0.000253275 - 1.849850784 Hartree
89 RY*(7)C4 122 0.000181398 - 2.109740268 Hartree
90 RY*(8)C4 123 0.000120509 - 2.205219813 Hartree
91 RY*(9)C4 124 0.000015243 - 2.076501019 Hartree
92 RY*(10)C4 125 0.000002993 - 4.057972930 Hartree
93 RY*(1)C5 126 0.003980359 - 1.287484220 Hartree
94 RY*(2)C5 127 0.002461533 - 0.910248291 Hartree
95 RY*(3)C5 128 0.000760953 - 1.436934986 Hartree
96 RY*(4)C5 129 0.000678804 - 1.238697292 Hartree
97 RY*(5)C5 130 0.000308459 - 1.130617519 Hartree
98 RY*(6)C5 131 0.000088649 - 2.516167321 Hartree
99 RY*(7)C5 132 0.000040947 - 3.324322642 Hartree
100 RY*(8)C5 133 0.000038834 - 2.222775027 Hartree
101 RY*(9)C5 134 0.000017807 - 2.519766270 Hartree
102 RY*(10)C5 135 0.000014520 - 2.345328924 Hartree
103 RY*(1)C6 136 0.002345062 - 1.157488386 Hartree
104 RY*(2)C6 137 0.001625971 - 0.767079970 Hartree
105 RY*(3)C6 138 0.001548645 - 1.993775533 Hartree
106 RY*(4)C6 139 0.000390496 - 1.678036435 Hartree
107 RY*(5)C6 140 0.000267885 - 0.610924499 Hartree
108 RY*(6)C6 141 0.000029581 - 2.019228333 Hartree
109 RY*(7)C6 142 0.000001784 - 1.927772869 Hartree
110 RY*(8)C6 143 0.000002096 - 1.139183242 Hartree
111 RY*(9)C6 144 0.000001750 - 4.061020362 Hartree
112 RY*(10)C6 145 0.000003965 - 2.090473976 Hartree
113 RY*(1)O7 146 0.002731489 - 1.156777591 Hartree
114 RY*(2)O7 147 0.002389775 - 1.063346912 Hartree
115 RY*(3)O7 148 0.000578651 - 1.752803089 Hartree
116 RY*(4)O7 149 0.000257267 - 2.006783304 Hartree
117 RY*(5)O7 150 0.000156743 - 2.091162324 Hartree
118 RY*(6)O7 151 0.000080793 - 2.893187231 Hartree
119 RY*(7)O7 152 0.000037668 - 3.143129686 Hartree
120 RY*(8)O7 153 0.000010181 - 1.962158578 Hartree
121 RY*(9)O7 154 0.000012476 - 2.349905780 Hartree
122 RY*(10)O7 155 0.000008645 - 2.188733945 Hartree
123 RY*(1)C8 156 0.007098978 - 0.969989312 Hartree
124 RY*(2)C8 157 0.004502959 - 1.228440210 Hartree
125 RY*(3)C8 158 0.002177434 - 1.969430387 Hartree
126 RY*(4)C8 159 0.001600702 - 1.858538643 Hartree
127 RY*(5)C8 160 0.000741446 - 1.802223347 Hartree
128 RY*(6)C8 161 0.000531224 - 0.789841269 Hartree
129 RY*(7)C8 162 0.000252766 - 2.029832431 Hartree
130 RY*(8)C8 163 0.000148572 - 2.018754486 Hartree
131 RY*(9)C8 164 0.000078141 - 3.729128590 Hartree
132 RY*(10)C8 165 0.000012477 - 2.547276008 Hartree
133 RY*(1)C9 166 0.003732518 - 1.280706675 Hartree
134 RY*(2)C9 167 0.002733173 - 0.848076450 Hartree
135 RY*(3)C9 168 0.000765494 - 1.442484876 Hartree
136 RY*(4)C9 169 0.000572941 - 1.182929517 Hartree
137 RY*(5)C9 170 0.000369400 - 1.191261098 Hartree
138 RY*(6)C9 171 0.000083002 - 2.385246885 Hartree
139 RY*(7)C9 172 0.000038390 - 3.664187058 Hartree
140 RY*(8)C9 173 0.000043550 - 2.245217956 Hartree
141 RY*(9)C9 174 0.000028487 - 1.832807904 Hartree
142 RY*(10)C9 175 0.000013350 - 2.769555117 Hartree
143 RY*(1)C10 176 0.004830344 - 1.261866163 Hartree
144 RY*(2)C10 177 0.003344162 - 0.776571900 Hartree
145 RY*(3)C10 178 0.000667469 - 1.492698495 Hartree
146 RY*(4)C10 179 0.000590536 - 1.127439254 Hartree
147 RY*(5)C10 180 0.000466349 - 1.176227259 Hartree
148 RY*(6)C10 181 0.000096811 - 2.366232785 Hartree
149 RY*(7)C10 182 0.000032687 - 4.129952364 Hartree
150 RY*(8)C10 183 0.000031166 - 1.876037770 Hartree
151 RY*(9)C10 184 0.000025541 - 2.307555503 Hartree
152 RY*(10)C10 185 0.000023439 - 2.237850922 Hartree
153 RY*(1)H11 186 0.001253983 - 0.584131438 Hartree
154 RY*(1)H12 187 0.000912938 - 0.639328325 Hartree
155 RY*(1)C13 188 0.004098548 - 1.090948482 Hartree
156 RY*(2)C13 189 0.002427408 - 1.152560303 Hartree
157 RY*(3)C13 190 0.001377076 - 0.816654235 Hartree
158 RY*(4)C13 191 0.000966063 - 1.565881561 Hartree
159 RY*(5)C13 192 0.000549416 - 1.704713561 Hartree
160 RY*(6)C13 193 0.000275091 - 1.765902391 Hartree
161 RY*(7)C13 194 0.000181939 - 2.110094293 Hartree
162 RY*(8)C13 195 0.000092595 - 2.243860588 Hartree
163 RY*(9)C13 196 0.000022103 - 2.096799155 Hartree
164 RY*(10)C13 197 0.000008112 - 4.075952299 Hartree
165 RY*(1)C14 198 0.003996512 - 0.885795407 Hartree
166 RY*(2)C14 199 0.003565687 - 1.096486561 Hartree
167 RY*(3)C14 200 0.001908789 - 1.798711070 Hartree
168 RY*(4)C14 201 0.000971145 - 1.068456807 Hartree
169 RY*(5)C14 202 0.000681056 - 1.722218163 Hartree
170 RY*(6)C14 203 0.000280873 - 1.554126637 Hartree
171 RY*(7)C14 204 0.000165563 - 2.061035202 Hartree
172 RY*(8)C14 205 0.000111379 - 2.166236134 Hartree
173 RY*(9)C14 206 0.000009291 - 2.028735606 Hartree
174 RY*(10)C14 207 0.000006754 - 3.925437133 Hartree
175 RY*(1)O15 208 0.002937041 - 1.126805319 Hartree
176 RY*(2)O15 209 0.002129754 - 1.148631424 Hartree
177 RY*(3)O15 210 0.000620478 - 1.689526182 Hartree
178 RY*(4)O15 211 0.000354239 - 1.791141843 Hartree
179 RY*(5)O15 212 0.000138498 - 2.117735619 Hartree
180 RY*(6)O15 213 0.000057762 - 2.148760943 Hartree
181 RY*(7)O15 214 0.000025600 - 2.410051665 Hartree
182 RY*(8)O15 215 0.000002184 - 3.526286417 Hartree
183 RY*(9)O15 216 0.000004834 - 2.103020882 Hartree
184 RY*(10)O15 217 0.000010483 - 2.077822988 Hartree
185 RY*(1)C16 218 0.003947168 - 0.888192835 Hartree
186 RY*(2)C16 219 0.003553038 - 1.104070776 Hartree
187 RY*(3)C16 220 0.001908286 - 1.784684561 Hartree
188 RY*(4)C16 221 0.000999601 - 1.004541313 Hartree
189 RY*(5)C16 222 0.000698196 - 1.758976403 Hartree
190 RY*(6)C16 223 0.000283580 - 1.588229718 Hartree
191 RY*(7)C16 224 0.000172091 - 2.093633066 Hartree
192 RY*(8)C16 225 0.000098951 - 2.128225631 Hartree
193 RY*(9)C16 226 0.000005556 - 3.932153152 Hartree
194 RY*(10)C16 227 0.000008977 - 2.009601545 Hartree
195 RY*(1)H17 228 0.001257154 - 0.686625219 Hartree
196 RY*(1)H18 229 0.004239939 - 0.660787478 Hartree
197 RY*(1)H19 230 0.003192847 - 0.659325291 Hartree
198 RY*(1)H20 231 0.001052791 - 0.614663824 Hartree
199 RY*(1)H21 232 0.003137954 - 0.660610667 Hartree
200 RY*(1)H22 233 0.001067666 - 0.615181899 Hartree
201 RY*(1)H23 234 0.004223827 - 0.683812410 Hartree
202 RY*(1)H24 235 0.001571853 - 0.663452048 Hartree
203 RY*(1)H25 236 0.001091076 - 0.611688334 Hartree
204 RY*(1)H26 237 0.000889106 - 0.630162773 Hartree
205 RY*(1)H27 238 0.000545348 - 0.598560606 Hartree
206 RY*(1)H28 239 0.001982025 - 0.651112840 Hartree
207 RY*(1)H29 240 0.001954812 - 0.650258351 Hartree
208 BD*(1)C1-C2 0.023108771 - 0.580640675 Hartree
209 BD*(2)C1-C2 0.391495469 β 0.044410153 Hartree
210 BD*(1)C1-C9 0.012668987 β 0.599061551 Hartree
211 BD*(1)C1-H25 0.012374670 β 0.476671538 Hartree
212 BD*(1)C2-N3 0.029935033 β 0.445416965 Hartree
213 BD*(1)C2-C5 0.026061295 β 0.575569614 Hartree
214 BD*(1)N3-C4 0.025863219 β 0.352215019 Hartree
215 BD*(1)N3-C13 0.022616664 β 0.364213744 Hartree
216 BD*(1)C4-C16 0.027234157 β 0.387909303 Hartree
217 BD*(1)C4-H17 0.011674185 β 0.458150486 Hartree
218 BD*(1)C4-H18 0.032765156 β 0.436793623 Hartree
219 BD*(1)C5-C10 0.012189468 β 0.604235061 Hartree
220 BD*(2)C5-C10 0.353235360 β 0.046382359 Hartree
221 BD*(1)C5-H12 0.012509076 β 0.481169850 Hartree
222 BD*(1)C6-O7 0.007726515 β 0.301233229 Hartree
223 BD*(1)C6-H27 0.007944885 β 0.458560787 Hartree
224 BD*(1)C6-H28 0.021045347 β 0.431044439 Hartree
225 BD*(1)C6-H29 0.020957197 β 0.431387912 Hartree
226 BD*(1)O7-C8 0.029510562 β 0.378286162 Hartree
227 BD*(1)C8-C9 0.028507820 β 0.571777741 Hartree
228 BD*(2)C8-C9 0.411835188 β 0.039723565 Hartree
229 BD*(1)C8-C10 0.022134878 β 0.580532097 Hartree
230 BD*(1)C9-H26 0.012583856 β 0.476385591 Hartree
231 BD*(1)C10-H11 0.011849468 β 0.484181003 Hartree
232 BD*(1)C13-C14 0.027607716 β 0.389140792 Hartree
233 BD*(1)C13-H23 0.034987913 β 0.430084203 Hartree
234 BD*(1)C13-H24 0.012933411 β 0.451764915 Hartree
235 BD*(1)C14-O15 0.019812012 β 0.313392450 Hartree
236 BD*(1)C14-H21 0.030265351 β 0.439585911 Hartree
237 BD*(1)C14-H22 0.013504811 β 0.464967961 Hartree
238 BD*(1)O15-C16 0.020216972 β 0.313014527 Hartree
239 BD*(1)C16-H19 0.030521843 β 0.438001755 Hartree
240 BD*(1)C16-H20 0.013436576 β 0.464545873 Hartree

Quote

When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl.