WebMO Job Summary

557328: C7H13(+1) 4-methylcyclohexylium, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C7H13(1+)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -274.436623383 Hartree
Dipole Moment 6.8371 Debye
Server batch (570391)
CPU time 722.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.3193190 0.14407697341
b 2.2559343 0.07524986836
c 1.6003292 0.05338123616

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -10.31857 Ha
2 - 2 - -10.22904 Ha
3 - 2 - -10.22902 Ha
4 - 2 - -10.19207 Ha
5 - 2 - -10.19131 Ha
6 - 2 - -10.19128 Ha
7 - 2 - -10.16474 Ha
8 - 2 - -0.90632 Ha
9 - 2 - -0.81429 Ha
10 - 2 - -0.80456 Ha
11 - 2 - -0.70721 Ha
12 - 2 - -0.67714 Ha
13 - 2 - -0.62047 Ha
14 - 2 - -0.57023 Ha
15 - 2 - -0.55058 Ha
16 - 2 - -0.49729 Ha
17 - 2 - -0.47919 Ha
18 - 2 - -0.46974 Ha
19 - 2 - -0.46764 Ha
20 - 2 - -0.43738 Ha
21 - 2 - -0.42703 Ha
22 - 2 - -0.39962 Ha
23 - 2 - -0.39314 Ha
24 - 2 - -0.37587 Ha
25 - 2 - -0.34924 Ha
26 - 2 - -0.3425 Ha
27 - 2 - -0.34074 Ha
28 - 0 - -0.1575 Ha
29 - 0 - -0.00727 Ha
30 - 0 - 0.01427 Ha
31 - 0 - 0.01931 Ha
32 - 0 - 0.02028 Ha
33 - 0 - 0.03701 Ha
34 - 0 - 0.04334 Ha
35 - 0 - 0.05064 Ha
36 - 0 - 0.05268 Ha
37 - 0 - 0.05391 Ha
38 - 0 - 0.06755 Ha
39 - 0 - 0.07461 Ha
40 - 0 - 0.08342 Ha
41 - 0 - 0.09202 Ha
42 - 0 - 0.09297 Ha
43 - 0 - 0.09632 Ha
44 - 0 - 0.10189 Ha
45 - 0 - 0.11582 Ha
46 - 0 - 0.12818 Ha
47 - 0 - 0.12978 Ha
48 - 0 - 0.13613 Ha
49 - 0 - 0.14289 Ha
50 - 0 - 0.14772 Ha
51 - 0 - 0.14863 Ha
52 - 0 - 0.16095 Ha
53 - 0 - 0.16644 Ha
54 - 0 - 0.17177 Ha
55 - 0 - 0.17401 Ha
56 - 0 - 0.18036 Ha
57 - 0 - 0.18419 Ha
58 - 0 - 0.1907 Ha
59 - 0 - 0.20176 Ha
60 - 0 - 0.20884 Ha
61 - 0 - 0.21278 Ha
62 - 0 - 0.21403 Ha
63 - 0 - 0.22225 Ha
64 - 0 - 0.22336 Ha
65 - 0 - 0.24644 Ha
66 - 0 - 0.24652 Ha
67 - 0 - 0.25151 Ha
68 - 0 - 0.25715 Ha
69 - 0 - 0.26718 Ha
70 - 0 - 0.27338 Ha
71 - 0 - 0.27912 Ha
72 - 0 - 0.28834 Ha
73 - 0 - 0.30019 Ha
74 - 0 - 0.30785 Ha
75 - 0 - 0.32492 Ha
76 - 0 - 0.36023 Ha
77 - 0 - 0.37623 Ha
78 - 0 - 0.39422 Ha
79 - 0 - 0.40153 Ha
80 - 0 - 0.4233 Ha
81 - 0 - 0.4372 Ha
82 - 0 - 0.44804 Ha
83 - 0 - 0.46394 Ha
84 - 0 - 0.47015 Ha
85 - 0 - 0.48545 Ha
86 - 0 - 0.49158 Ha
87 - 0 - 0.50048 Ha
88 - 0 - 0.51931 Ha
89 - 0 - 0.53465 Ha
90 - 0 - 0.53797 Ha
91 - 0 - 0.54465 Ha
92 - 0 - 0.54686 Ha
93 - 0 - 0.55049 Ha
94 - 0 - 0.57597 Ha
95 - 0 - 0.57919 Ha
96 - 0 - 0.60958 Ha
97 - 0 - 0.61128 Ha
98 - 0 - 0.62046 Ha
99 - 0 - 0.62559 Ha
100 - 0 - 0.63322 Ha
101 - 0 - 0.64598 Ha
102 - 0 - 0.65352 Ha
103 - 0 - 0.66689 Ha
104 - 0 - 0.67436 Ha
105 - 0 - 0.6794 Ha
106 - 0 - 0.68675 Ha
107 - 0 - 0.68705 Ha
108 - 0 - 0.71653 Ha
109 - 0 - 0.73188 Ha
110 - 0 - 0.73721 Ha
111 - 0 - 0.75011 Ha
112 - 0 - 0.76869 Ha
113 - 0 - 0.77649 Ha
114 - 0 - 0.78916 Ha
115 - 0 - 0.83153 Ha
116 - 0 - 0.83568 Ha
117 - 0 - 0.85423 Ha
118 - 0 - 0.86751 Ha
119 - 0 - 0.8885 Ha
120 - 0 - 0.91726 Ha
121 - 0 - 0.95354 Ha
122 - 0 - 0.96368 Ha
123 - 0 - 0.97717 Ha
124 - 0 - 1.0028 Ha
125 - 0 - 1.01866 Ha
126 - 0 - 1.07829 Ha
127 - 0 - 1.07943 Ha
128 - 0 - 1.10149 Ha
129 - 0 - 1.1173 Ha
130 - 0 - 1.14971 Ha
131 - 0 - 1.15574 Ha
132 - 0 - 1.1562 Ha
133 - 0 - 1.1895 Ha
134 - 0 - 1.22392 Ha
135 - 0 - 1.23977 Ha
136 - 0 - 1.24812 Ha
137 - 0 - 1.26487 Ha
138 - 0 - 1.26925 Ha
139 - 0 - 1.28389 Ha
140 - 0 - 1.28421 Ha
141 - 0 - 1.29975 Ha
142 - 0 - 1.32625 Ha
143 - 0 - 1.32652 Ha
144 - 0 - 1.38466 Ha
145 - 0 - 1.4155 Ha
146 - 0 - 1.42426 Ha
147 - 0 - 1.43736 Ha
148 - 0 - 1.442 Ha
149 - 0 - 1.46402 Ha
150 - 0 - 1.48307 Ha
151 - 0 - 1.55035 Ha
152 - 0 - 1.56313 Ha
153 - 0 - 1.58483 Ha
154 - 0 - 1.69462 Ha
155 - 0 - 1.71247 Ha
156 - 0 - 1.74291 Ha
157 - 0 - 1.77499 Ha
158 - 0 - 1.79298 Ha
159 - 0 - 1.79455 Ha
160 - 0 - 1.83164 Ha
161 - 0 - 1.88967 Ha
162 - 0 - 1.90495 Ha
163 - 0 - 1.91546 Ha
164 - 0 - 1.93956 Ha
165 - 0 - 1.98889 Ha
166 - 0 - 2.01361 Ha
167 - 0 - 2.06444 Ha
168 - 0 - 2.0826 Ha
169 - 0 - 2.11696 Ha
170 - 0 - 2.11747 Ha
171 - 0 - 2.12762 Ha
172 - 0 - 2.16497 Ha
173 - 0 - 2.21687 Ha
174 - 0 - 2.232 Ha
175 - 0 - 2.24922 Ha
176 - 0 - 2.26775 Ha
177 - 0 - 2.26878 Ha
178 - 0 - 2.30443 Ha
179 - 0 - 2.32073 Ha
180 - 0 - 2.34759 Ha
181 - 0 - 2.35761 Ha
182 - 0 - 2.38467 Ha
183 - 0 - 2.39454 Ha
184 - 0 - 2.39662 Ha
185 - 0 - 2.41931 Ha
186 - 0 - 2.4229 Ha
187 - 0 - 2.47132 Ha
188 - 0 - 2.48559 Ha
189 - 0 - 2.50034 Ha
190 - 0 - 2.57821 Ha
191 - 0 - 2.58861 Ha
192 - 0 - 2.64512 Ha
193 - 0 - 2.67396 Ha
194 - 0 - 2.67777 Ha
195 - 0 - 2.69845 Ha
196 - 0 - 2.71863 Ha
197 - 0 - 2.72949 Ha
198 - 0 - 2.75162 Ha
199 - 0 - 2.79362 Ha
200 - 0 - 2.82433 Ha
201 - 0 - 2.83024 Ha
202 - 0 - 2.84798 Ha
203 - 0 - 2.86239 Ha
204 - 0 - 2.89537 Ha
205 - 0 - 2.92555 Ha
206 - 0 - 2.97712 Ha
207 - 0 - 3.02871 Ha
208 - 0 - 3.06164 Ha
209 - 0 - 3.09658 Ha
210 - 0 - 3.1883 Ha
211 - 0 - 3.19154 Ha
212 - 0 - 3.19251 Ha
213 - 0 - 3.26378 Ha
214 - 0 - 3.28087 Ha
215 - 0 - 3.29737 Ha
216 - 0 - 3.2995 Ha
217 - 0 - 3.32194 Ha
218 - 0 - 3.3327 Ha
219 - 0 - 3.3753 Ha
220 - 0 - 3.40086 Ha
221 - 0 - 3.41024 Ha
222 - 0 - 3.4211 Ha
223 - 0 - 3.46281 Ha
224 - 0 - 3.46741 Ha
225 - 0 - 3.48549 Ha
226 - 0 - 3.48919 Ha
227 - 0 - 3.49156 Ha
228 - 0 - 3.51794 Ha
229 - 0 - 3.55065 Ha
230 - 0 - 3.56399 Ha
231 - 0 - 3.599 Ha
232 - 0 - 3.61415 Ha
233 - 0 - 3.62035 Ha
234 - 0 - 3.65107 Ha
235 - 0 - 3.65978 Ha
236 - 0 - 3.675 Ha
237 - 0 - 3.67506 Ha
238 - 0 - 3.72079 Ha
239 - 0 - 3.7539 Ha
240 - 0 - 3.754 Ha
241 - 0 - 3.76506 Ha
242 - 0 - 3.82134 Ha
243 - 0 - 3.88934 Ha
244 - 0 - 3.89846 Ha
245 - 0 - 3.93526 Ha
246 - 0 - 3.97855 Ha
247 - 0 - 3.9832 Ha
248 - 0 - 4.14504 Ha
249 - 0 - 4.14743 Ha
250 - 0 - 4.22553 Ha
251 - 0 - 4.24746 Ha
252 - 0 - 4.27125 Ha
253 - 0 - 4.27272 Ha
254 - 0 - 4.37429 Ha
255 - 0 - 4.38718 Ha
256 - 0 - 4.39297 Ha
257 - 0 - 4.51155 Ha
258 - 0 - 4.56703 Ha
259 - 0 - 4.57834 Ha
260 - 0 - 4.77302 Ha
261 - 0 - 23.74488 Ha
262 - 0 - 23.84418 Ha
263 - 0 - 23.9086 Ha
264 - 0 - 23.92887 Ha
265 - 0 - 23.98283 Ha
266 - 0 - 24.07682 Ha
267 - 0 - 24.098 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.52304  
2 C 0.39631  
3 C -0.52304  
4 C -0.38614  
5 C -0.23068  
6 C -0.38614  
7 H 0.22781  
8 H 0.21849  
9 H 0.20520  
10 C -0.57152  
11 H 0.20903  
12 H 0.20903  
13 H 0.20184  
14 H 0.21849  
15 H 0.22781  
16 H 0.33248  
17 H 0.30334  
18 H 0.23493  
19 H 0.33248  
20 H 0.30334  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999985196 - -10.228921330 Hartree
2 C1 Val(2s) 1.046313502 - -0.212930832 Hartree
3 C1 Ryd(3s) 0.001384797 - 1.104567069 Hartree
4 C1 Ryd(4s) 0.000134895 - 7.614971961 Hartree
5 C1 Ryd(5s) 0.000003233 - 16.794336857 Hartree
6 C1 Val(2p) 1.198234788 - -0.166248432 Hartree
7 C1 Ryd(3p) 0.002170969 - 0.608533835 Hartree
8 C1 Ryd(4p) 0.000078759 - 0.426465617 Hartree
9 C1 Ryd(5p) 0.000025038 - 3.170961042 Hartree
10 C1 Val(2p) 1.124426601 - -0.124500337 Hartree
11 C1 Ryd(3p) 0.003603050 - 0.652481191 Hartree
12 C1 Ryd(4p) 0.000254923 - 1.065689806 Hartree
13 C1 Ryd(5p) 0.000106942 - 3.126364262 Hartree
14 C1 Val(2p) 1.136392005 - -0.144082941 Hartree
15 C1 Ryd(3p) 0.003297492 - 0.561192647 Hartree
16 C1 Ryd(4p) 0.000229069 - 0.745533257 Hartree
17 C1 Ryd(5p) 0.000086235 - 3.202025120 Hartree
18 C1 Ryd(3d) 0.001665374 - 1.514600146 Hartree
19 C1 Ryd(4d) 0.000128248 - 3.301795033 Hartree
20 C1 Ryd(3d) 0.000321226 - 1.517203566 Hartree
21 C1 Ryd(4d) 0.000052620 - 3.278559699 Hartree
22 C1 Ryd(3d) 0.001208940 - 1.711787756 Hartree
23 C1 Ryd(4d) 0.000278319 - 3.459555502 Hartree
24 C1 Ryd(3d) 0.001234774 - 1.666873186 Hartree
25 C1 Ryd(4d) 0.000094249 - 3.422687366 Hartree
26 C1 Ryd(3d) 0.001100218 - 1.674796745 Hartree
27 C1 Ryd(4d) 0.000230390 - 3.411496597 Hartree
28 C2 Cor(1s) 1.999988087 - -10.318483347 Hartree
29 C2 Val(2s) 1.030771026 - -0.239953547 Hartree
30 C2 Ryd(3s) 0.000607318 - 0.816704940 Hartree
31 C2 Ryd(4s) 0.000349579 - 2.216181467 Hartree
32 C2 Ryd(5s) 0.000002276 - 18.850126701 Hartree
33 C2 Val(2p) 0.406939507 - -0.182213490 Hartree
34 C2 Ryd(3p) 0.000314439 - 0.439891852 Hartree
35 C2 Ryd(4p) 0.000096738 - 0.769410258 Hartree
36 C2 Ryd(5p) 0.000011381 - 2.439398221 Hartree
37 C2 Val(2p) 1.155627638 - -0.125201928 Hartree
38 C2 Ryd(3p) 0.004325233 - 0.790584773 Hartree
39 C2 Ryd(4p) 0.000271002 - 0.893730745 Hartree
40 C2 Ryd(5p) 0.000045571 - 3.055623270 Hartree
41 C2 Val(2p) 0.997451048 - -0.075663875 Hartree
42 C2 Ryd(3p) 0.001843157 - 0.623091366 Hartree
43 C2 Ryd(4p) 0.000295810 - 1.252161681 Hartree
44 C2 Ryd(5p) 0.000043610 - 3.046558761 Hartree
45 C2 Ryd(3d) 0.000103743 - 1.620454626 Hartree
46 C2 Ryd(4d) 0.000037819 - 2.774352838 Hartree
47 C2 Ryd(3d) 0.000673682 - 1.684604101 Hartree
48 C2 Ryd(4d) 0.000037416 - 2.883522486 Hartree
49 C2 Ryd(3d) 0.001360407 - 2.043056400 Hartree
50 C2 Ryd(4d) 0.000109366 - 3.446904075 Hartree
51 C2 Ryd(3d) 0.000963256 - 1.860787127 Hartree
52 C2 Ryd(4d) 0.000085364 - 3.075018245 Hartree
53 C2 Ryd(3d) 0.001021415 - 2.098052369 Hartree
54 C2 Ryd(4d) 0.000318689 - 3.400996841 Hartree
55 C3 Cor(1s) 1.999985196 - -10.228921330 Hartree
56 C3 Val(2s) 1.046313502 - -0.212930832 Hartree
57 C3 Ryd(3s) 0.001384797 - 1.104567111 Hartree
58 C3 Ryd(4s) 0.000134895 - 7.614976139 Hartree
59 C3 Ryd(5s) 0.000003233 - 16.794333444 Hartree
60 C3 Val(2p) 1.198234788 - -0.166248432 Hartree
61 C3 Ryd(3p) 0.002170969 - 0.608533835 Hartree
62 C3 Ryd(4p) 0.000078759 - 0.426465617 Hartree
63 C3 Ryd(5p) 0.000025038 - 3.170961043 Hartree
64 C3 Val(2p) 1.124426601 - -0.124500337 Hartree
65 C3 Ryd(3p) 0.003603050 - 0.652481192 Hartree
66 C3 Ryd(4p) 0.000254923 - 1.065689919 Hartree
67 C3 Ryd(5p) 0.000106942 - 3.126364265 Hartree
68 C3 Val(2p) 1.136392005 - -0.144082941 Hartree
69 C3 Ryd(3p) 0.003297492 - 0.561192646 Hartree
70 C3 Ryd(4p) 0.000229069 - 0.745533264 Hartree
71 C3 Ryd(5p) 0.000086235 - 3.202025121 Hartree
72 C3 Ryd(3d) 0.001665374 - 1.514600146 Hartree
73 C3 Ryd(4d) 0.000128248 - 3.301795033 Hartree
74 C3 Ryd(3d) 0.000321226 - 1.517203566 Hartree
75 C3 Ryd(4d) 0.000052620 - 3.278559699 Hartree
76 C3 Ryd(3d) 0.001208940 - 1.711787756 Hartree
77 C3 Ryd(4d) 0.000278319 - 3.459555502 Hartree
78 C3 Ryd(3d) 0.001234774 - 1.666873186 Hartree
79 C3 Ryd(4d) 0.000094249 - 3.422687366 Hartree
80 C3 Ryd(3d) 0.001100218 - 1.674796745 Hartree
81 C3 Ryd(4d) 0.000230390 - 3.411496597 Hartree
82 C4 Cor(1s) 1.999985296 - -10.191210418 Hartree
83 C4 Val(2s) 1.024462056 - -0.167217225 Hartree
84 C4 Ryd(3s) 0.001165509 - 1.376563940 Hartree
85 C4 Ryd(4s) 0.000088170 - 8.637196841 Hartree
86 C4 Ryd(5s) 0.000005031 - 13.230399061 Hartree
87 C4 Val(2p) 1.193595263 - -0.103837540 Hartree
88 C4 Ryd(4p) 0.002825509 - 0.665686469 Hartree
89 C4 Ryd(3p) 0.000057771 - 0.339476471 Hartree
90 C4 Ryd(5p) 0.000027436 - 3.355808574 Hartree
91 C4 Val(2p) 1.011722386 - -0.077968522 Hartree
92 C4 Ryd(4p) 0.002251959 - 0.666881873 Hartree
93 C4 Ryd(3p) 0.000192488 - 0.480562867 Hartree
94 C4 Ryd(5p) 0.000108753 - 3.253555222 Hartree
95 C4 Val(2p) 1.140484101 - -0.096155856 Hartree
96 C4 Ryd(4p) 0.003559771 - 0.640381677 Hartree
97 C4 Ryd(3p) 0.000212702 - 0.461574999 Hartree
98 C4 Ryd(5p) 0.000041892 - 3.368460417 Hartree
99 C4 Ryd(3d) 0.000319834 - 1.574493123 Hartree
100 C4 Ryd(4d) 0.000244593 - 3.269375668 Hartree
101 C4 Ryd(3d) 0.001175160 - 1.630254986 Hartree
102 C4 Ryd(4d) 0.000132744 - 3.386788695 Hartree
103 C4 Ryd(3d) 0.000335850 - 1.598615576 Hartree
104 C4 Ryd(4d) 0.000354420 - 3.419979107 Hartree
105 C4 Ryd(3d) 0.001465428 - 1.713329245 Hartree
106 C4 Ryd(4d) 0.000062546 - 3.544111719 Hartree
107 C4 Ryd(3d) 0.001162381 - 1.673748956 Hartree
108 C4 Ryd(4d) 0.000101024 - 3.526624888 Hartree
109 C5 Cor(1s) 1.999986798 - -10.191951476 Hartree
110 C5 Val(2s) 0.974239678 - -0.149930935 Hartree
111 C5 Ryd(3s) 0.001744096 - 1.115491069 Hartree
112 C5 Ryd(4s) 0.000294674 - 2.222141719 Hartree
113 C5 Ryd(5s) 0.000001441 - 23.154047256 Hartree
114 C5 Val(2p) 1.148059279 - -0.090831635 Hartree
115 C5 Ryd(4p) 0.002913044 - 0.693445997 Hartree
116 C5 Ryd(3p) 0.000124955 - 0.554598073 Hartree
117 C5 Ryd(5p) 0.000054491 - 3.158164127 Hartree
118 C5 Val(2p) 1.070481540 - -0.079152146 Hartree
119 C5 Ryd(4p) 0.003623832 - 0.845046365 Hartree
120 C5 Ryd(3p) 0.000204637 - 0.686868320 Hartree
121 C5 Ryd(5p) 0.000087700 - 3.204952606 Hartree
122 C5 Val(2p) 1.022158698 - -0.066969432 Hartree
123 C5 Ryd(4p) 0.001172252 - 0.635352843 Hartree
124 C5 Ryd(3p) 0.000400087 - 0.692299716 Hartree
125 C5 Ryd(5p) 0.000047481 - 3.114028193 Hartree
126 C5 Ryd(3d) 0.000789169 - 1.829088899 Hartree
127 C5 Ryd(4d) 0.000336722 - 3.157571071 Hartree
128 C5 Ryd(3d) 0.000953462 - 1.845076905 Hartree
129 C5 Ryd(4d) 0.000186752 - 3.218241485 Hartree
130 C5 Ryd(3d) 0.000480064 - 1.803694489 Hartree
131 C5 Ryd(4d) 0.000312844 - 3.261986550 Hartree
132 C5 Ryd(3d) 0.001067225 - 2.041939763 Hartree
133 C5 Ryd(4d) 0.000043580 - 3.416787995 Hartree
134 C5 Ryd(3d) 0.000688754 - 1.935023892 Hartree
135 C5 Ryd(4d) 0.000225210 - 3.347887695 Hartree
136 C6 Cor(1s) 1.999985296 - -10.191210418 Hartree
137 C6 Val(2s) 1.024462056 - -0.167217225 Hartree
138 C6 Ryd(3s) 0.001165509 - 1.376563828 Hartree
139 C6 Ryd(4s) 0.000088170 - 8.637197943 Hartree
140 C6 Ryd(5s) 0.000005031 - 13.230397635 Hartree
141 C6 Val(2p) 1.193595263 - -0.103837540 Hartree
142 C6 Ryd(4p) 0.002825509 - 0.665686469 Hartree
143 C6 Ryd(3p) 0.000057771 - 0.339476476 Hartree
144 C6 Ryd(5p) 0.000027436 - 3.355808573 Hartree
145 C6 Val(2p) 1.011722386 - -0.077968522 Hartree
146 C6 Ryd(4p) 0.002251959 - 0.666881872 Hartree
147 C6 Ryd(3p) 0.000192488 - 0.480562839 Hartree
148 C6 Ryd(5p) 0.000108753 - 3.253555218 Hartree
149 C6 Val(2p) 1.140484101 - -0.096155856 Hartree
150 C6 Ryd(4p) 0.003559771 - 0.640381677 Hartree
151 C6 Ryd(3p) 0.000212702 - 0.461575024 Hartree
152 C6 Ryd(5p) 0.000041892 - 3.368460418 Hartree
153 C6 Ryd(3d) 0.000319834 - 1.574493123 Hartree
154 C6 Ryd(4d) 0.000244593 - 3.269375668 Hartree
155 C6 Ryd(3d) 0.001175160 - 1.630254986 Hartree
156 C6 Ryd(4d) 0.000132744 - 3.386788695 Hartree
157 C6 Ryd(3d) 0.000335850 - 1.598615576 Hartree
158 C6 Ryd(4d) 0.000354420 - 3.419979107 Hartree
159 C6 Ryd(3d) 0.001465428 - 1.713329245 Hartree
160 C6 Ryd(4d) 0.000062546 - 3.544111719 Hartree
161 C6 Ryd(3d) 0.001162381 - 1.673748956 Hartree
162 C6 Ryd(4d) 0.000101024 - 3.526624888 Hartree
163 H7 Val(1s) 0.770765366 - 0.052571122 Hartree
164 H7 Ryd(2s) 0.000613728 - 0.539909365 Hartree
165 H7 Ryd(3s) 0.000051436 - 2.368509779 Hartree
166 H7 Ryd(2p) 0.000146085 - 2.113393185 Hartree
167 H7 Ryd(2p) 0.000169056 - 2.116732893 Hartree
168 H7 Ryd(2p) 0.000447644 - 2.419815121 Hartree
169 H8 Val(1s) 0.779555979 - 0.044729822 Hartree
170 H8 Ryd(2s) 0.001127295 - 0.644703422 Hartree
171 H8 Ryd(3s) 0.000038422 - 2.293301099 Hartree
172 H8 Ryd(2p) 0.000565665 - 2.476229502 Hartree
173 H8 Ryd(2p) 0.000163563 - 2.090554952 Hartree
174 H8 Ryd(2p) 0.000060697 - 2.024168979 Hartree
175 H9 Val(1s) 0.791945700 - 0.046713029 Hartree
176 H9 Ryd(2s) 0.001759064 - 0.540428801 Hartree
177 H9 Ryd(3s) 0.000022946 - 2.460662436 Hartree
178 H9 Ryd(2p) 0.000807101 - 2.509853846 Hartree
179 H9 Ryd(2p) 0.000173555 - 2.123100804 Hartree
180 H9 Ryd(2p) 0.000089862 - 2.032001597 Hartree
181 C10 Cor(1s) 1.999985836 - -10.164630496 Hartree
182 C10 Val(2s) 1.084636456 - -0.172476801 Hartree
183 C10 Ryd(3s) 0.000338816 - 1.011395049 Hartree
184 C10 Ryd(4s) 0.000015499 - 3.409387578 Hartree
185 C10 Ryd(5s) 0.000002484 - 19.323079576 Hartree
186 C10 Val(2p) 1.209185518 - -0.093896897 Hartree
187 C10 Ryd(3p) 0.001601458 - 0.596424869 Hartree
188 C10 Ryd(4p) 0.000013566 - 1.059844062 Hartree
189 C10 Ryd(5p) 0.000005152 - 2.657819494 Hartree
190 C10 Val(2p) 1.051894859 - -0.070307417 Hartree
191 C10 Ryd(3p) 0.001169798 - 0.555304683 Hartree
192 C10 Ryd(4p) 0.000113293 - 1.673939684 Hartree
193 C10 Ryd(5p) 0.000039947 - 2.721075387 Hartree
194 C10 Val(2p) 1.214508603 - -0.093342415 Hartree
195 C10 Ryd(3p) 0.002847682 - 0.642887844 Hartree
196 C10 Ryd(4p) 0.000010052 - 1.086764513 Hartree
197 C10 Ryd(5p) 0.000009268 - 2.694782468 Hartree
198 C10 Ryd(3d) 0.000331746 - 1.713749796 Hartree
199 C10 Ryd(4d) 0.000120977 - 3.117794758 Hartree
200 C10 Ryd(3d) 0.001104539 - 1.719150435 Hartree
201 C10 Ryd(4d) 0.000006991 - 3.156482703 Hartree
202 C10 Ryd(3d) 0.000422426 - 1.699822457 Hartree
203 C10 Ryd(4d) 0.000084092 - 3.156604097 Hartree
204 C10 Ryd(3d) 0.001687531 - 1.813328760 Hartree
205 C10 Ryd(4d) 0.000022144 - 3.297549888 Hartree
206 C10 Ryd(3d) 0.001347040 - 1.756034119 Hartree
207 C10 Ryd(4d) 0.000015161 - 3.211326862 Hartree
208 H11 Val(1s) 0.789767960 - 0.054605023 Hartree
209 H11 Ryd(2s) 0.000611343 - 0.470225284 Hartree
210 H11 Ryd(3s) 0.000055305 - 2.328531022 Hartree
211 H11 Ryd(2p) 0.000126021 - 2.051201009 Hartree
212 H11 Ryd(2p) 0.000127218 - 2.068942388 Hartree
213 H11 Ryd(2p) 0.000285875 - 2.334479114 Hartree
214 H12 Val(1s) 0.789767960 - 0.054605023 Hartree
215 H12 Ryd(2s) 0.000611343 - 0.470225284 Hartree
216 H12 Ryd(3s) 0.000055305 - 2.328531022 Hartree
217 H12 Ryd(2p) 0.000126021 - 2.051201009 Hartree
218 H12 Ryd(2p) 0.000127218 - 2.068942388 Hartree
219 H12 Ryd(2p) 0.000285875 - 2.334479114 Hartree
220 H13 Val(1s) 0.796578959 - 0.050427246 Hartree
221 H13 Ryd(2s) 0.000947029 - 0.584455510 Hartree
222 H13 Ryd(3s) 0.000059823 - 2.235063046 Hartree
223 H13 Ryd(2p) 0.000396140 - 2.469254111 Hartree
224 H13 Ryd(2p) 0.000129856 - 2.050551903 Hartree
225 H13 Ryd(2p) 0.000048745 - 1.921905833 Hartree
226 H14 Val(1s) 0.779555979 - 0.044729822 Hartree
227 H14 Ryd(2s) 0.001127295 - 0.644703422 Hartree
228 H14 Ryd(3s) 0.000038422 - 2.293301099 Hartree
229 H14 Ryd(2p) 0.000565665 - 2.476229502 Hartree
230 H14 Ryd(2p) 0.000163563 - 2.090554952 Hartree
231 H14 Ryd(2p) 0.000060697 - 2.024168979 Hartree
232 H15 Val(1s) 0.770765366 - 0.052571122 Hartree
233 H15 Ryd(2s) 0.000613728 - 0.539909365 Hartree
234 H15 Ryd(3s) 0.000051436 - 2.368509779 Hartree
235 H15 Ryd(2p) 0.000146085 - 2.113393185 Hartree
236 H15 Ryd(2p) 0.000169056 - 2.116732893 Hartree
237 H15 Ryd(2p) 0.000447644 - 2.419815121 Hartree
238 H16 Val(1s) 0.665609677 - 0.003764939 Hartree
239 H16 Ryd(2s) 0.001087519 - 0.765281441 Hartree
240 H16 Ryd(3s) 0.000039969 - 2.105521234 Hartree
241 H16 Ryd(2p) 0.000390421 - 2.315465537 Hartree
242 H16 Ryd(2p) 0.000142791 - 2.052310840 Hartree
243 H16 Ryd(2p) 0.000245751 - 1.993694102 Hartree
244 H17 Val(1s) 0.694969576 - 0.026008980 Hartree
245 H17 Ryd(2s) 0.000970623 - 0.516877404 Hartree
246 H17 Ryd(3s) 0.000044440 - 2.320723954 Hartree
247 H17 Ryd(2p) 0.000200832 - 2.173737265 Hartree
248 H17 Ryd(2p) 0.000145671 - 2.095172564 Hartree
249 H17 Ryd(2p) 0.000332007 - 2.181397869 Hartree
250 H18 Val(1s) 0.763493732 - 0.014463902 Hartree
251 H18 Ryd(2s) 0.000342308 - 0.843476191 Hartree
252 H18 Ryd(3s) 0.000175887 - 2.012358956 Hartree
253 H18 Ryd(2p) 0.000024806 - 1.737722336 Hartree
254 H18 Ryd(2p) 0.000953557 - 2.463689212 Hartree
255 H18 Ryd(2p) 0.000077235 - 2.023041519 Hartree
256 H19 Val(1s) 0.665609677 - 0.003764939 Hartree
257 H19 Ryd(2s) 0.001087519 - 0.765281441 Hartree
258 H19 Ryd(3s) 0.000039969 - 2.105521234 Hartree
259 H19 Ryd(2p) 0.000390421 - 2.315465537 Hartree
260 H19 Ryd(2p) 0.000142791 - 2.052310840 Hartree
261 H19 Ryd(2p) 0.000245751 - 1.993694102 Hartree
262 H20 Val(1s) 0.694969576 - 0.026008980 Hartree
263 H20 Ryd(2s) 0.000970623 - 0.516877404 Hartree
264 H20 Ryd(3s) 0.000044440 - 2.320723955 Hartree
265 H20 Ryd(2p) 0.000200832 - 2.173737265 Hartree
266 H20 Ryd(2p) 0.000145671 - 2.095172564 Hartree
267 H20 Ryd(2p) 0.000332007 - 2.181397869 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999985196 - -10.228921330 Hartree
2 CR(1)C2 s(100.00%) 1.999988087 - -10.318483347 Hartree
3 CR(1)C3 s(100.00%) 1.999985196 - -10.228921330 Hartree
4 CR(1)C4 s(100.00%) 1.999985296 - -10.191210418 Hartree
5 CR(1)C5 s(100.00%) 1.999986798 - -10.191951476 Hartree
6 CR(1)C6 s(100.00%) 1.999985296 - -10.191210418 Hartree
7 CR(1)C10 s(100.00%) 1.999985836 - -10.164630496 Hartree
8 BD(1)C1(C2) 1s(28.83%)p2.46(71.03%)d0.00(0.13%) 1.019717341 - -0.128200887 Hartree
9 BD(1)C2(C1) 2s(35.62%)p1.80(64.27%)d0.00(0.11%) 0.982544211 - -0.112165585 Hartree
10 BD(1)C1(C6) 1s(31.53%)p2.17(68.39%)d0.00(0.08%) 1.050698021 - -0.126294658 Hartree
11 BD(1)C6(C1) 6s(26.39%)p2.79(73.50%)d0.00(0.11%) 0.946527842 - -0.081419359 Hartree
12 BD(1)C1(H19) 1s(18.20%)p4.49(81.65%)d0.01(0.14%) 1.203776710 - -0.191831933 Hartree
13 BD(1)H19(C1) 19s(99.93%)p0.00(0.07%) 0.666105259 - 0.004778753 Hartree
14 BD(1)C1(H20) 1s(21.48%)p3.65(78.43%)d0.00(0.09%) 1.240112220 - -0.186974098 Hartree
15 BD(1)H20(C1) 20s(99.94%)p0.00(0.06%) 0.695403147 - 0.027000356 Hartree
16 BD(1)C2(C3) 2s(35.62%)p1.80(64.27%)d0.00(0.11%) 0.982544211 - -0.112165585 Hartree
17 BD(1)C3(C2) 3s(28.83%)p2.46(71.03%)d0.00(0.13%) 1.019717341 - -0.128200887 Hartree
18 BD(1)C2(H18) 2s(28.64%)p2.49(71.29%)d0.00(0.07%) 1.229947494 - -0.199779078 Hartree
19 BD(1)H18(C2) 18s(99.89%)p0.00(0.11%) 0.764345568 - 0.016158857 Hartree
20 BD(1)C3(C4) 3s(31.53%)p2.17(68.39%)d0.00(0.08%) 1.050698021 - -0.126294658 Hartree
21 BD(1)C4(C3) 4s(26.39%)p2.79(73.50%)d0.00(0.11%) 0.946527842 - -0.081419359 Hartree
22 BD(1)C3(H16) 3s(18.20%)p4.49(81.65%)d0.01(0.14%) 1.203776710 - -0.191831933 Hartree
23 BD(1)H16(C3) 16s(99.93%)p0.00(0.07%) 0.666105259 - 0.004778753 Hartree
24 BD(1)C3(H17) 3s(21.48%)p3.65(78.43%)d0.00(0.09%) 1.240112220 - -0.186974098 Hartree
25 BD(1)H17(C3) 17s(99.94%)p0.00(0.06%) 0.695403147 - 0.027000356 Hartree
26 BD(1)C4(C5) 4s(29.00%)p2.44(70.88%)d0.00(0.11%) 1.002437960 - -0.081823007 Hartree
27 BD(1)C5(C4) 5s(26.10%)p2.83(73.81%)d0.00(0.09%) 0.994423007 - -0.081388506 Hartree
28 BD(1)C4(H14) 4s(22.00%)p3.54(77.92%)d0.00(0.09%) 1.209813966 - -0.135813252 Hartree
29 BD(1)H14(C4) 14s(99.93%)p0.00(0.07%) 0.780138444 - 0.046055083 Hartree
30 BD(1)C4(H15) 4s(22.58%)p3.43(77.35%)d0.00(0.07%) 1.217925545 - -0.132546985 Hartree
31 BD(1)H15(C4) 15s(99.93%)p0.00(0.07%) 0.771321218 - 0.053319472 Hartree
32 BD(1)C5(C6) 5s(26.10%)p2.83(73.81%)d0.00(0.09%) 0.994423007 - -0.081388506 Hartree
33 BD(1)C6(C5) 6s(29.00%)p2.44(70.88%)d0.00(0.11%) 1.002437960 - -0.081823007 Hartree
34 BD(1)C5(H9) 5s(20.34%)p3.91(79.58%)d0.00(0.08%) 1.198994915 - -0.123781823 Hartree
35 BD(1)H9(C5) 9s(99.90%)p0.00(0.10%) 0.792734678 - 0.048262739 Hartree
36 BD(1)C5(C10) 5s(27.48%)p2.64(72.46%)d0.00(0.06%) 1.032913288 - -0.087847441 Hartree
37 BD(1)C10(C5) 10s(30.16%)p2.31(69.71%)d0.00(0.13%) 0.958670645 - -0.059029746 Hartree
38 BD(1)C6(H7) 6s(22.58%)p3.43(77.35%)d0.00(0.07%) 1.217925545 - -0.132546985 Hartree
39 BD(1)H7(C6) 7s(99.93%)p0.00(0.07%) 0.771321218 - 0.053319472 Hartree
40 BD(1)C6(H8) 6s(22.00%)p3.54(77.92%)d0.00(0.09%) 1.209813966 - -0.135813252 Hartree
41 BD(1)H8(C6) 8s(99.93%)p0.00(0.07%) 0.780138444 - 0.046055083 Hartree
42 BD(1)C10(H11) 10s(23.27%)p3.29(76.63%)d0.00(0.09%) 1.203551567 - -0.118053853 Hartree
43 BD(1)H11(C10) 11s(99.95%)p0.00(0.05%) 0.790165431 - 0.055352845 Hartree
44 BD(1)C10(H12) 10s(23.27%)p3.29(76.63%)d0.00(0.09%) 1.203551567 - -0.118053853 Hartree
45 BD(1)H12(C10) 12s(99.95%)p0.00(0.05%) 0.790165431 - 0.055352845 Hartree
46 BD(1)C10(H13) 10s(23.26%)p3.30(76.65%)d0.00(0.10%) 1.200532079 - -0.120826064 Hartree
47 BD(1)H13(C10) 13s(99.95%)p0.00(0.05%) 0.797000065 - 0.051677341 Hartree
48 RY(1)C1 s(0.08%)p99.99(93.05%)d81.96(6.86%) 0.401809427 - -0.180123351 Hartree
49 RY(2)C1 s(5.45%)p14.67(80.01%)d2.66(14.54%) 0.004892894 - 0.802549122 Hartree
50 RY(3)C1 s(3.86%)p20.94(80.91%)d3.94(15.23%) 0.001705375 - 0.943935411 Hartree
51 RY(4)C1 s(22.55%)p1.51(34.09%)d1.92(43.36%) 0.000859021 - 1.455529618 Hartree
52 RY(5)C1 s(14.85%)p2.04(30.30%)d3.69(54.84%) 0.000484749 - 1.567953761 Hartree
53 RY(6)C1 s(33.61%)p0.87(29.14%)d1.11(37.25%) 0.000325013 - 1.551245750 Hartree
54 RY(7)C1 s(24.16%)p0.48(11.49%)d2.66(64.35%) 0.000195925 - 4.625101468 Hartree
55 RY(8)C1 s(9.84%)p3.72(36.58%)d5.44(53.58%) 0.000125819 - 2.158672729 Hartree
56 RY(9)C1 s(0.79%)p39.14(30.98%)d86.17(68.22%) 0.000075022 - 2.512014909 Hartree
57 RY(10)C1 s(23.17%)p1.89(43.73%)d1.43(33.10%) 0.000027517 - 2.112079078 Hartree
58 RY(11)C1 s(12.86%)p1.12(14.42%)d5.65(72.72%) 0.000026103 - 1.747433381 Hartree
59 RY(12)C1 s(14.82%)p3.90(57.83%)d1.84(27.35%) 0.000012007 - 2.153922448 Hartree
60 RY(13)C1 s(3.36%)p9.32(31.26%)d19.49(65.38%) 0.000009899 - 2.238617347 Hartree
61 RY(14)C1 s(6.29%)p3.58(22.53%)d11.32(71.18%) 0.000005153 - 1.907168977 Hartree
62 RY(15)C1 s(9.16%)p3.04(27.80%)d6.88(63.04%) 0.000003516 - 2.899303121 Hartree
63 RY(16)C1 s(13.73%)p3.08(42.29%)d3.20(43.98%) 0.000002302 - 1.821168463 Hartree
64 RY(17)C1 s(14.57%)p3.11(45.23%)d2.76(40.20%) 0.000000507 - 4.864184815 Hartree
65 RY(18)C1 s(10.12%)p4.49(45.40%)d4.40(44.48%) 0.000001125 - 2.413938034 Hartree
66 RY(19)C1 s(23.23%)p1.22(28.41%)d2.08(48.35%) 0.000000002 - 5.173403668 Hartree
67 RY(20)C1 s(4.60%)p11.94(54.91%)d8.80(40.49%) 0.000000223 - 4.489537202 Hartree
68 RY(21)C1 s(8.63%)p2.45(21.11%)d8.14(70.26%) 0.000000152 - 2.157614767 Hartree
69 RY(22)C1 s(40.21%)p0.97(39.00%)d0.52(20.79%) 0.000000005 - 4.038987880 Hartree
70 RY(1)C2 s(1.22%)p71.98(87.90%)d8.91(10.88%) 0.000000034 - 10.383655347 Hartree
71 RY(2)C2 s(0.00%)p1.00(98.34%)d0.02(1.66%) 0.003538132 - 1.003470713 Hartree
72 RY(3)C2 s(0.00%)p1.00(0.39%)d99.99(99.61%) 0.001201519 - 1.131316273 Hartree
73 RY(4)C2 s(64.49%)p0.45(29.24%)d0.10(6.27%) 0.000628274 - 1.811657292 Hartree
74 RY(5)C2 s(0.00%)p1.00(44.61%)d1.24(55.39%) 0.000542208 - 1.327495499 Hartree
75 RY(6)C2 s(38.90%)p0.84(32.74%)d0.73(28.36%) 0.000297759 - 2.190577671 Hartree
76 RY(7)C2 s(9.09%)p1.22(11.04%)d8.79(79.87%) 0.000267662 - 0.870506171 Hartree
77 RY(8)C2 s(13.73%)p3.69(50.69%)d2.59(35.57%) 0.000190873 - 2.045827131 Hartree
78 RY(9)C2 s(0.00%)p1.00(7.14%)d13.00(92.86%) 0.000098310 - 1.723909007 Hartree
79 RY(10)C2 s(0.00%)p1.00(11.96%)d7.36(88.04%) 0.000029644 - 2.744424559 Hartree
80 RY(11)C2 s(8.10%)p7.17(58.04%)d4.18(33.86%) 0.000026451 - 2.006298263 Hartree
81 RY(12)C2 s(5.72%)p5.54(31.70%)d10.93(62.58%) 0.000018891 - 0.615834179 Hartree
82 RY(13)C2 s(0.00%)p1.00(64.95%)d0.54(35.05%) 0.000007659 - 1.423512252 Hartree
83 RY(14)C2 s(37.66%)p0.66(24.99%)d0.99(37.35%) 0.000006798 - 1.988703907 Hartree
84 RY(15)C2 s(1.44%)p26.06(37.42%)d42.58(61.15%) 0.000003048 - 3.065919828 Hartree
85 RY(16)C2 s(0.00%)p1.00(72.74%)d0.37(27.26%) 0.000002044 - 2.444176485 Hartree
86 RY(17)C2 s(1.82%)p7.76(14.08%)d46.34(84.11%) 0.000000799 - 3.095077287 Hartree
87 RY(18)C2 s(15.05%)p4.45(66.92%)d1.20(18.03%) 0.000000000 - 3.196679737 Hartree
88 RY(19)C2 s(8.11%)p4.91(39.84%)d6.42(52.05%) 0.000000162 - 3.380551324 Hartree
89 RY(20)C2 s(2.45%)p29.02(71.01%)d10.85(26.54%) 0.000000855 - 4.144987538 Hartree
90 RY(21)C2 s(13.58%)p2.84(38.60%)d3.52(47.82%) 0.000000021 - 2.267349055 Hartree
91 RY(22)C2 s(78.72%)p0.08(5.91%)d0.20(15.37%) 0.000000037 - 2.874316554 Hartree
92 RY(1)C3 s(0.08%)p99.99(93.05%)d81.96(6.86%) 0.000000003 - 14.709823176 Hartree
93 RY(2)C3 s(5.45%)p14.67(80.01%)d2.66(14.54%) 0.004892894 - 0.802549122 Hartree
94 RY(3)C3 s(3.86%)p20.94(80.91%)d3.94(15.23%) 0.001705375 - 0.943935412 Hartree
95 RY(4)C3 s(22.55%)p1.51(34.09%)d1.92(43.36%) 0.000859021 - 1.455529605 Hartree
96 RY(5)C3 s(14.85%)p2.04(30.30%)d3.69(54.84%) 0.000484749 - 1.567953814 Hartree
97 RY(6)C3 s(33.61%)p0.87(29.14%)d1.11(37.25%) 0.000325013 - 1.551245775 Hartree
98 RY(7)C3 s(24.16%)p0.48(11.49%)d2.66(64.35%) 0.000195925 - 4.625101754 Hartree
99 RY(8)C3 s(9.84%)p3.72(36.58%)d5.44(53.58%) 0.000125819 - 2.158672865 Hartree
100 RY(9)C3 s(0.79%)p39.14(30.98%)d86.17(68.22%) 0.000075022 - 2.512014988 Hartree
101 RY(10)C3 s(23.17%)p1.89(43.73%)d1.43(33.10%) 0.000027517 - 2.112079155 Hartree
102 RY(11)C3 s(12.86%)p1.12(14.42%)d5.65(72.72%) 0.000026103 - 1.747433708 Hartree
103 RY(12)C3 s(14.82%)p3.90(57.83%)d1.84(27.35%) 0.000012007 - 2.153922753 Hartree
104 RY(13)C3 s(3.36%)p9.32(31.26%)d19.49(65.38%) 0.000009899 - 2.238618025 Hartree
105 RY(14)C3 s(6.29%)p3.58(22.53%)d11.32(71.18%) 0.000005153 - 1.907169151 Hartree
106 RY(15)C3 s(9.16%)p3.04(27.80%)d6.88(63.04%) 0.000003516 - 2.899302280 Hartree
107 RY(16)C3 s(13.73%)p3.08(42.29%)d3.20(43.98%) 0.000002302 - 1.821169858 Hartree
108 RY(17)C3 s(14.57%)p3.11(45.23%)d2.76(40.20%) 0.000000507 - 4.864152055 Hartree
109 RY(18)C3 s(10.12%)p4.49(45.40%)d4.39(44.48%) 0.000001125 - 2.413934488 Hartree
110 RY(19)C3 s(23.23%)p1.22(28.41%)d2.08(48.35%) 0.000000002 - 5.173879853 Hartree
111 RY(20)C3 s(4.60%)p11.94(54.91%)d8.80(40.49%) 0.000000223 - 4.489459573 Hartree
112 RY(21)C3 s(8.63%)p2.45(21.11%)d8.14(70.26%) 0.000000152 - 2.157619092 Hartree
113 RY(22)C3 s(40.21%)p0.97(39.01%)d0.52(20.79%) 0.000000005 - 4.038847528 Hartree
114 RY(1)C4 s(3.70%)p24.81(91.76%)d1.23(4.55%) 0.000000034 - 10.383427369 Hartree
115 RY(2)C4 s(14.19%)p5.26(74.57%)d0.79(11.24%) 0.004416496 - 0.890690068 Hartree
116 RY(3)C4 s(4.68%)p16.16(75.72%)d4.18(19.60%) 0.002628384 - 1.023599326 Hartree
117 RY(4)C4 s(27.46%)p1.09(30.01%)d1.55(42.53%) 0.001211484 - 1.107375160 Hartree
118 RY(5)C4 s(15.53%)p1.40(21.71%)d4.04(62.76%) 0.000368133 - 1.866004082 Hartree
119 RY(6)C4 s(21.24%)p2.55(54.09%)d1.16(24.67%) 0.000256421 - 2.048563478 Hartree
120 RY(7)C4 s(16.15%)p1.69(27.31%)d3.50(56.54%) 0.000179855 - 3.427668592 Hartree
121 RY(8)C4 s(6.40%)p2.88(18.40%)d11.75(75.20%) 0.000122673 - 1.585969529 Hartree
122 RY(9)C4 s(9.73%)p4.95(48.19%)d4.32(42.08%) 0.000089257 - 2.624389058 Hartree
123 RY(10)C4 s(27.28%)p0.78(21.22%)d1.89(51.51%) 0.000065341 - 2.528102421 Hartree
124 RY(11)C4 s(3.38%)p11.15(37.72%)d17.42(58.90%) 0.000036480 - 3.942778057 Hartree
125 RY(12)C4 s(4.09%)p1.33(5.46%)d22.10(90.45%) 0.000033424 - 1.679754330 Hartree
126 RY(13)C4 s(1.02%)p46.01(46.84%)d51.21(52.14%) 0.000019024 - 2.392746968 Hartree
127 RY(14)C4 s(23.60%)p1.48(35.00%)d1.75(41.40%) 0.000011690 - 2.966823803 Hartree
128 RY(15)C4 s(5.63%)p8.05(45.32%)d8.72(49.06%) 0.000006138 - 1.546157608 Hartree
129 RY(16)C4 s(10.20%)p2.66(27.11%)d6.15(62.69%) 0.000003034 - 3.099517374 Hartree
130 RY(17)C4 s(33.23%)p0.91(30.36%)d1.10(36.41%) 0.000001045 - 3.913554051 Hartree
131 RY(18)C4 s(10.41%)p5.19(54.08%)d3.41(35.51%) 0.000000080 - 2.910047138 Hartree
132 RY(19)C4 s(11.97%)p1.31(15.68%)d6.04(72.35%) 0.000000165 - 3.885509895 Hartree
133 RY(20)C4 s(28.36%)p1.76(49.82%)d0.77(21.82%) 0.000000003 - 5.374338189 Hartree
134 RY(21)C4 s(18.20%)p2.93(53.29%)d1.57(28.51%) 0.000000327 - 6.821296119 Hartree
135 RY(22)C4 s(3.58%)p10.24(36.70%)d16.67(59.72%) 0.000000011 - 3.139389325 Hartree
136 RY(1)C5 s(13.23%)p6.13(81.15%)d0.43(5.63%) 0.000000001 - 3.026019261 Hartree
137 RY(2)C5 s(2.01%)p43.09(86.78%)d5.56(11.20%) 0.004766947 - 0.904270800 Hartree
138 RY(3)C5 s(0.00%)p1.00(71.86%)d0.39(28.14%) 0.001982339 - 1.083518119 Hartree
139 RY(4)C5 s(0.00%)p1.00(60.53%)d0.65(39.47%) 0.001056141 - 1.374104666 Hartree
140 RY(5)C5 s(24.63%)p0.41(10.13%)d2.65(65.24%) 0.000621557 - 1.718350036 Hartree
141 RY(6)C5 s(37.61%)p0.25(9.28%)d1.41(53.11%) 0.000488572 - 2.784285106 Hartree
142 RY(7)C5 s(0.00%)p1.00(27.59%)d2.62(72.41%) 0.000360827 - 2.356802470 Hartree
143 RY(8)C5 s(24.99%)p2.24(55.97%)d0.76(19.04%) 0.000258779 - 2.398510919 Hartree
144 RY(9)C5 s(34.78%)p0.44(15.33%)d1.43(49.89%) 0.000189726 - 1.839170971 Hartree
145 RY(10)C5 s(2.13%)p31.64(67.47%)d14.25(30.40%) 0.000075477 - 1.982631802 Hartree
146 RY(11)C5 s(0.00%)p1.00(8.36%)d10.96(91.64%) 0.000058514 - 2.936693495 Hartree
147 RY(12)C5 s(19.35%)p0.74(14.26%)d3.43(66.40%) 0.000036094 - 1.944531075 Hartree
148 RY(13)C5 s(0.00%)p1.00(13.08%)d6.65(86.92%) 0.000016542 - 2.455139772 Hartree
149 RY(14)C5 s(0.00%)p1.00(76.96%)d0.30(23.04%) 0.000013608 - 3.045492714 Hartree
150 RY(15)C5 s(14.91%)p1.59(23.64%)d4.12(61.45%) 0.000006013 - 1.669928495 Hartree
151 RY(16)C5 s(0.00%)p1.00(41.75%)d1.40(58.25%) 0.000004287 - 1.720980829 Hartree
152 RY(17)C5 s(2.12%)p38.45(81.61%)d7.66(16.27%) 0.000000368 - 2.412552328 Hartree
153 RY(18)C5 s(11.17%)p4.96(55.39%)d2.99(33.44%) 0.000000022 - 2.027392847 Hartree
154 RY(19)C5 s(69.50%)p0.25(17.43%)d0.19(13.07%) 0.000000052 - 3.448731152 Hartree
155 RY(20)C5 s(13.11%)p1.98(26.01%)d4.64(60.89%) 0.000000000 - 15.403153443 Hartree
156 RY(21)C5 s(14.58%)p1.45(21.11%)d4.41(64.30%) 0.000000599 - 1.999666543 Hartree
157 RY(22)C5 s(15.86%)p2.19(34.67%)d3.12(49.47%) 0.000000852 - 4.336103275 Hartree
158 RY(1)C6 s(3.70%)p24.81(91.76%)d1.23(4.55%) 0.000000131 - 6.079246296 Hartree
159 RY(2)C6 s(14.19%)p5.26(74.57%)d0.79(11.24%) 0.004416496 - 0.890690069 Hartree
160 RY(3)C6 s(4.68%)p16.16(75.72%)d4.18(19.60%) 0.002628384 - 1.023599312 Hartree
161 RY(4)C6 s(27.46%)p1.09(30.01%)d1.55(42.53%) 0.001211484 - 1.107375160 Hartree
162 RY(5)C6 s(15.53%)p1.40(21.71%)d4.04(62.76%) 0.000368133 - 1.866004138 Hartree
163 RY(6)C6 s(21.24%)p2.55(54.09%)d1.16(24.67%) 0.000256421 - 2.048563477 Hartree
164 RY(7)C6 s(16.15%)p1.69(27.31%)d3.50(56.54%) 0.000179855 - 3.427669000 Hartree
165 RY(8)C6 s(6.40%)p2.88(18.40%)d11.75(75.20%) 0.000122673 - 1.585969486 Hartree
166 RY(9)C6 s(9.73%)p4.95(48.19%)d4.32(42.08%) 0.000089257 - 2.624388474 Hartree
167 RY(10)C6 s(27.28%)p0.78(21.22%)d1.89(51.51%) 0.000065341 - 2.528102791 Hartree
168 RY(11)C6 s(3.38%)p11.15(37.72%)d17.42(58.90%) 0.000036480 - 3.942778858 Hartree
169 RY(12)C6 s(4.09%)p1.33(5.46%)d22.10(90.45%) 0.000033424 - 1.679754883 Hartree
170 RY(13)C6 s(1.02%)p46.01(46.84%)d51.21(52.14%) 0.000019024 - 2.392747947 Hartree
171 RY(14)C6 s(23.60%)p1.48(35.00%)d1.75(41.40%) 0.000011690 - 2.966823367 Hartree
172 RY(15)C6 s(5.63%)p8.05(45.32%)d8.72(49.06%) 0.000006138 - 1.546155546 Hartree
173 RY(16)C6 s(10.20%)p2.66(27.11%)d6.15(62.69%) 0.000003034 - 3.099525403 Hartree
174 RY(17)C6 s(33.23%)p0.91(30.36%)d1.10(36.41%) 0.000001045 - 3.913556721 Hartree
175 RY(18)C6 s(10.41%)p5.19(54.08%)d3.41(35.51%) 0.000000080 - 2.910026195 Hartree
176 RY(19)C6 s(11.97%)p1.31(15.67%)d6.05(72.36%) 0.000000165 - 3.885528319 Hartree
177 RY(20)C6 s(28.36%)p1.76(49.82%)d0.77(21.82%) 0.000000003 - 5.372700090 Hartree
178 RY(21)C6 s(18.20%)p2.93(53.29%)d1.57(28.51%) 0.000000327 - 6.821385563 Hartree
179 RY(22)C6 s(3.59%)p10.23(36.70%)d16.64(59.71%) 0.000000011 - 3.140063333 Hartree
180 RY(1)H7 s(97.75%)p0.02(2.25%) 0.000000001 - 3.026885262 Hartree
181 RY(2)H7 s(5.86%)p16.06(94.14%) 0.000627608 - 0.575811455 Hartree
182 RY(3)H7 s(47.30%)p1.11(52.70%) 0.000116996 - 2.104985950 Hartree
183 RY(4)H7 s(2.36%)p41.29(97.64%) 0.000080862 - 2.198732449 Hartree
184 RY(5)H7 s(46.79%)p1.14(53.21%) 0.000032847 - 2.526588160 Hartree
185 RY(1)H8 s(99.27%)p0.01(0.73%) 0.000013783 - 2.151493978 Hartree
186 RY(2)H8 s(0.06%)p99.99(99.94%) 0.001140249 - 0.643952167 Hartree
187 RY(3)H8 s(39.84%)p1.51(60.16%) 0.000107127 - 2.038122001 Hartree
188 RY(4)H8 s(6.86%)p13.57(93.14%) 0.000067033 - 2.121024618 Hartree
189 RY(5)H8 s(54.03%)p0.85(45.97%) 0.000041769 - 2.624034356 Hartree
190 RY(1)H9 s(99.07%)p0.01(0.93%) 0.000016999 - 2.100499551 Hartree
191 RY(2)H9 s(3.39%)p28.53(96.61%) 0.001785150 - 0.545898657 Hartree
192 RY(3)H9 s(0.00%)p1.00(100.00%) 0.000139446 - 2.099849695 Hartree
193 RY(4)H9 s(18.02%)p4.55(81.98%) 0.000089862 - 2.032001597 Hartree
194 RY(5)H9 s(79.62%)p0.26(20.38%) 0.000032675 - 2.790229477 Hartree
195 RY(1)C10 s(0.00%)p1.00(95.67%)d0.05(4.33%) 0.000016417 - 2.196518348 Hartree
196 RY(2)C10 s(5.27%)p16.25(85.74%)d1.70(8.99%) 0.002792882 - 0.734351728 Hartree
197 RY(3)C10 s(30.25%)p1.44(43.51%)d0.87(26.23%) 0.001872162 - 0.861697330 Hartree
198 RY(4)C10 s(22.82%)p2.45(55.90%)d0.93(21.28%) 0.000195106 - 1.219818369 Hartree
199 RY(5)C10 s(1.48%)p14.69(21.74%)d51.86(76.78%) 0.000125456 - 2.260996603 Hartree
200 RY(6)C10 s(0.00%)p1.00(12.93%)d6.74(87.07%) 0.000084551 - 1.136222138 Hartree
201 RY(7)C10 s(31.65%)p1.22(38.74%)d0.94(29.61%) 0.000066233 - 1.310501446 Hartree
202 RY(8)C10 s(0.00%)p1.00(0.33%)d99.99(99.67%) 0.000049826 - 1.272525033 Hartree
203 RY(9)C10 s(40.25%)p0.35(13.98%)d1.14(45.77%) 0.000023244 - 1.294129357 Hartree
204 RY(10)C10 s(0.00%)p1.00(72.07%)d0.39(27.93%) 0.000008244 - 0.981800351 Hartree
205 RY(11)C10 s(32.52%)p0.28(9.14%)d1.79(58.34%) 0.000004313 - 1.562546185 Hartree
206 RY(12)C10 s(25.67%)p1.42(36.46%)d1.48(37.87%) 0.000003305 - 7.757598770 Hartree
207 RY(13)C10 s(9.29%)p8.49(78.89%)d1.27(11.82%) 0.000001606 - 4.031944677 Hartree
208 RY(14)C10 s(0.00%)p1.00(64.04%)d0.56(35.96%) 0.000000415 - 2.099512181 Hartree
209 RY(15)C10 s(11.80%)p5.25(61.91%)d2.23(26.29%) 0.000000046 - 3.663991487 Hartree
210 RY(16)C10 s(16.30%)p2.16(35.20%)d2.98(48.50%) 0.000000657 - 2.741095987 Hartree
211 RY(17)C10 s(0.00%)p1.00(51.94%)d0.93(48.06%) 0.000000162 - 2.641962505 Hartree
212 RY(18)C10 s(28.69%)p0.67(19.21%)d1.82(52.10%) 0.000000752 - 2.283814227 Hartree
213 RY(19)C10 s(0.00%)p1.00(3.16%)d30.69(96.84%) 0.000000025 - 2.552783732 Hartree
214 RY(20)C10 s(16.26%)p0.33(5.42%)d4.82(78.32%) 0.000000236 - 3.305104755 Hartree
215 RY(21)C10 s(8.33%)p7.24(60.28%)d3.77(31.39%) 0.000000000 - 6.023281758 Hartree
216 RY(22)C10 s(19.43%)p1.76(34.15%)d2.39(46.42%) 0.000000001 - 5.169527449 Hartree
217 RY(1)H11 s(97.34%)p0.03(2.66%) 0.000000017 - 7.155283004 Hartree
218 RY(2)H11 s(49.83%)p1.01(50.17%) 0.000627618 - 0.533775399 Hartree
219 RY(3)H11 s(9.27%)p9.79(90.73%) 0.000084897 - 2.160851501 Hartree
220 RY(4)H11 s(18.63%)p4.37(81.37%) 0.000054089 - 2.068690045 Hartree
221 RY(5)H11 s(24.99%)p3.00(75.01%) 0.000027049 - 2.312146691 Hartree
222 RY(1)H12 s(97.34%)p0.03(2.66%) 0.000014637 - 2.177167359 Hartree
223 RY(2)H12 s(49.83%)p1.01(50.17%) 0.000627618 - 0.533775399 Hartree
224 RY(3)H12 s(9.27%)p9.79(90.73%) 0.000084897 - 2.160851501 Hartree
225 RY(4)H12 s(18.63%)p4.37(81.37%) 0.000054089 - 2.068690045 Hartree
226 RY(5)H12 s(24.99%)p3.00(75.01%) 0.000027049 - 2.312146691 Hartree
227 RY(1)H13 s(98.94%)p0.01(1.06%) 0.000014637 - 2.177167360 Hartree
228 RY(2)H13 s(47.50%)p1.11(52.50%) 0.000959085 - 0.597433978 Hartree
229 RY(3)H13 s(30.30%)p2.30(69.70%) 0.000088231 - 2.112332378 Hartree
230 RY(4)H13 s(0.00%)p1.00(100.00%) 0.000048390 - 2.433074734 Hartree
231 RY(5)H13 s(23.32%)p3.29(76.68%) 0.000048745 - 1.921905833 Hartree
232 RY(1)H14 s(99.27%)p0.01(0.73%) 0.000016037 - 2.195233384 Hartree
233 RY(2)H14 s(0.06%)p99.99(99.94%) 0.001140249 - 0.643952166 Hartree
234 RY(3)H14 s(39.84%)p1.51(60.16%) 0.000107127 - 2.038122001 Hartree
235 RY(4)H14 s(6.86%)p13.57(93.14%) 0.000067033 - 2.121024617 Hartree
236 RY(5)H14 s(54.03%)p0.85(45.97%) 0.000041769 - 2.624034356 Hartree
237 RY(1)H15 s(97.75%)p0.02(2.25%) 0.000016999 - 2.100499551 Hartree
238 RY(2)H15 s(5.86%)p16.06(94.14%) 0.000627608 - 0.575811455 Hartree
239 RY(3)H15 s(47.30%)p1.11(52.70%) 0.000116996 - 2.104985950 Hartree
240 RY(4)H15 s(2.36%)p41.29(97.64%) 0.000080862 - 2.198732449 Hartree
241 RY(5)H15 s(46.79%)p1.14(53.21%) 0.000032847 - 2.526588161 Hartree
242 RY(1)H16 s(98.01%)p0.02(1.99%) 0.000013783 - 2.151493978 Hartree
243 RY(2)H16 s(8.80%)p10.37(91.20%) 0.001110226 - 0.784752022 Hartree
244 RY(3)H16 s(0.63%)p99.99(99.37%) 0.000147825 - 1.951811297 Hartree
245 RY(4)H16 s(14.44%)p5.93(85.56%) 0.000074300 - 1.987807789 Hartree
246 RY(5)H16 s(78.19%)p0.28(21.81%) 0.000052539 - 2.579368310 Hartree
247 RY(1)H17 s(97.32%)p0.03(2.68%) 0.000025979 - 1.927519921 Hartree
248 RY(2)H17 s(21.31%)p3.69(78.69%) 0.000997057 - 0.573486987 Hartree
249 RY(3)H17 s(14.24%)p6.02(85.76%) 0.000120172 - 2.133344470 Hartree
250 RY(4)H17 s(0.93%)p99.99(99.07%) 0.000086501 - 2.516985632 Hartree
251 RY(5)H17 s(66.25%)p0.51(33.75%) 0.000043874 - 1.991468818 Hartree
252 RY(1)H18 s(93.50%)p0.07(6.50%) 0.000012397 - 2.071631773 Hartree
253 RY(2)H18 s(70.36%)p0.42(29.64%) 0.000358084 - 1.211878097 Hartree
254 RY(3)H18 s(0.00%)p1.00(100.00%) 0.000261346 - 2.038359794 Hartree
255 RY(4)H18 s(1.82%)p54.08(98.18%) 0.000077235 - 2.023041519 Hartree
256 RY(5)H18 s(34.44%)p1.90(65.56%) 0.000017128 - 1.777634983 Hartree
257 RY(1)H19 s(98.01%)p0.02(1.99%) 0.000008163 - 2.027678865 Hartree
258 RY(2)H19 s(8.80%)p10.37(91.20%) 0.001110226 - 0.784752022 Hartree
259 RY(3)H19 s(0.63%)p99.99(99.37%) 0.000147825 - 1.951811297 Hartree
260 RY(4)H19 s(14.44%)p5.93(85.56%) 0.000074300 - 1.987807789 Hartree
261 RY(5)H19 s(78.19%)p0.28(21.81%) 0.000052539 - 2.579368310 Hartree
262 RY(1)H20 s(97.32%)p0.03(2.68%) 0.000025979 - 1.927519922 Hartree
263 RY(2)H20 s(21.31%)p3.69(78.69%) 0.000997057 - 0.573486987 Hartree
264 RY(3)H20 s(14.24%)p6.02(85.76%) 0.000120172 - 2.133344471 Hartree
265 RY(4)H20 s(0.93%)p99.99(99.07%) 0.000086501 - 2.516985632 Hartree
266 RY(5)H20 s(66.25%)p0.51(33.75%) 0.000043874 - 1.991468818 Hartree
267 0.000012397 - 2.071631773 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 267 1.999985196 - -10.228921330 Hartree
2 CR(1)C2 268 1.999988087 - -10.318483347 Hartree
3 CR(1)C3 269 1.999985196 - -10.228921330 Hartree
4 CR(1)C4 270 1.999985296 - -10.191210418 Hartree
5 CR(1)C5 271 1.999986798 - -10.191951476 Hartree
6 CR(1)C6 272 1.999985296 - -10.191210418 Hartree
7 CR(1)C10 273 1.999985836 - -10.164630496 Hartree
8 BD(1)C1-C2 274, 275 1.986662848 - -0.661162931 Hartree
9 BD(1)C1-C6 276, 277 1.982133107 - -0.564567248 Hartree
10 BD(1)C1-H19 278, 279 1.857196025 - -0.499015871 Hartree
11 BD(1)C1-H20 280, 281 1.922582257 - -0.508189480 Hartree
12 BD(1)C2-C3 282, 283 1.986662848 - -0.661162931 Hartree
13 BD(1)C2-H18 284, 285 1.981216173 - -0.566974821 Hartree
14 BD(1)C3-C4 286, 287 1.982133107 - -0.564567248 Hartree
15 BD(1)C3-H16 288, 289 1.857196025 - -0.499015871 Hartree
16 BD(1)C3-H17 290, 291 1.922582257 - -0.508189480 Hartree
17 BD(1)C4-C5 292, 293 1.977374142 - -0.532326393 Hartree
18 BD(1)C4-H14 294, 295 1.975286074 - -0.476560164 Hartree
19 BD(1)C4-H15 296, 297 1.978844380 - -0.477378441 Hartree
20 BD(1)C5-C6 298, 299 1.977374142 - -0.532326393 Hartree
21 BD(1)C5-H9 300, 301 1.967045430 - -0.463216576 Hartree
22 BD(1)C5-C10 302, 303 1.980419314 - -0.528611206 Hartree
23 BD(1)C6-H7 304, 305 1.978844380 - -0.477378441 Hartree
24 BD(1)C6-H8 306, 307 1.975286074 - -0.476560164 Hartree
25 BD(1)C10-H11 308, 309 1.988461391 - -0.466937986 Hartree
26 BD(1)C10-H12 310, 311 1.988461391 - -0.466937986 Hartree
27 BD(1)C10-H13 312, 313 1.988951355 - -0.467426784 Hartree
28 LV(1)C2 312, 313 0.401809427 - -0.180123351 Hartree
29 BD*(1)C1-C2 0.015598704 - 0.420796459 Hartree
30 BD*(1)C1-C6 0.015092756 - 0.356853230 Hartree
31 BD*(1)C1-H19 0.012685944 - 0.311962691 Hartree
32 BD*(1)C1-H20 0.012933110 - 0.348215738 Hartree
33 BD*(1)C2-C3 0.015598704 - 0.420796459 Hartree
34 BD*(1)C2-H18 0.013076889 - 0.383354600 Hartree
35 BD*(1)C3-C4 0.015092756 - 0.356853230 Hartree
36 BD*(1)C3-H16 0.012685944 - 0.311962691 Hartree
37 BD*(1)C3-H17 0.012933110 - 0.348215738 Hartree
38 BD*(1)C4-C5 0.019486825 - 0.369114880 Hartree
39 BD*(1)C4-H14 0.014666335 - 0.386801995 Hartree
40 BD*(1)C4-H15 0.010402383 - 0.398150928 Hartree
41 BD*(1)C5-C6 0.019486825 - 0.369114880 Hartree
42 BD*(1)C5-H9 0.024684162 - 0.387697493 Hartree
43 BD*(1)C5-C10 0.011164619 - 0.381734018 Hartree
44 BD*(1)C6-H7 0.010402383 - 0.398150928 Hartree
45 BD*(1)C6-H8 0.014666335 - 0.386801994 Hartree
46 BD*(1)C10-H11 0.005255608 - 0.404236978 Hartree
47 BD*(1)C10-H12 0.005255608 - 0.404236978 Hartree
48 BD*(1)C10-H13 0.008580789 - 0.398278061 Hartree
49 RY(1)C1 314 0.004892894 - 0.802549122 Hartree
50 RY(2)C1 315 0.001705375 - 0.943935411 Hartree
51 RY(3)C1 316 0.000859021 - 1.455529618 Hartree
52 RY(4)C1 317 0.000484749 - 1.567953761 Hartree
53 RY(5)C1 318 0.000325013 - 1.551245750 Hartree
54 RY(6)C1 319 0.000195925 - 4.625101468 Hartree
55 RY(7)C1 320 0.000125819 - 2.158672729 Hartree
56 RY(8)C1 321 0.000075022 - 2.512014909 Hartree
57 RY(9)C1 322 0.000027517 - 2.112079078 Hartree
58 RY(10)C1 323 0.000026103 - 1.747433381 Hartree
59 RY(11)C1 324 0.000012007 - 2.153922448 Hartree
60 RY(12)C1 325 0.000009899 - 2.238617347 Hartree
61 RY(13)C1 326 0.000005153 - 1.907168977 Hartree
62 RY(14)C1 327 0.000003516 - 2.899303121 Hartree
63 RY(15)C1 328 0.000002302 - 1.821168463 Hartree
64 RY(16)C1 329 0.000000507 - 4.864184815 Hartree
65 RY(17)C1 330 0.000001125 - 2.413938034 Hartree
66 RY(18)C1 331 0.000000002 - 5.173403668 Hartree
67 RY(19)C1 332 0.000000223 - 4.489537202 Hartree
68 RY(20)C1 333 0.000000152 - 2.157614767 Hartree
69 RY(21)C1 334 0.000000005 - 4.038987880 Hartree
70 RY(22)C1 335 0.000000034 - 10.383655347 Hartree
71 RY(1)C2 336 0.003538132 - 1.003470713 Hartree
72 RY(2)C2 337 0.001201519 - 1.131316273 Hartree
73 RY(3)C2 338 0.000628274 - 1.811657292 Hartree
74 RY(4)C2 339 0.000542208 - 1.327495499 Hartree
75 RY(5)C2 340 0.000297759 - 2.190577671 Hartree
76 RY(6)C2 341 0.000267662 - 0.870506171 Hartree
77 RY(7)C2 342 0.000190873 - 2.045827131 Hartree
78 RY(8)C2 343 0.000098310 - 1.723909007 Hartree
79 RY(9)C2 344 0.000029644 - 2.744424559 Hartree
80 RY(10)C2 345 0.000026451 - 2.006298263 Hartree
81 RY(11)C2 346 0.000018891 - 0.615834179 Hartree
82 RY(12)C2 347 0.000007659 - 1.423512252 Hartree
83 RY(13)C2 348 0.000006798 - 1.988703907 Hartree
84 RY(14)C2 349 0.000003048 - 3.065919828 Hartree
85 RY(15)C2 350 0.000002044 - 2.444176485 Hartree
86 RY(16)C2 351 0.000000799 - 3.095077287 Hartree
87 RY(17)C2 352 0.000000000 - 3.196679737 Hartree
88 RY(18)C2 353 0.000000162 - 3.380551324 Hartree
89 RY(19)C2 354 0.000000855 - 4.144987538 Hartree
90 RY(20)C2 355 0.000000021 - 2.267349055 Hartree
91 RY(21)C2 356 0.000000037 - 2.874316554 Hartree
92 RY(22)C2 357 0.000000003 - 14.709823176 Hartree
93 RY(1)C3 358 0.004892894 - 0.802549122 Hartree
94 RY(2)C3 359 0.001705375 - 0.943935412 Hartree
95 RY(3)C3 360 0.000859021 - 1.455529605 Hartree
96 RY(4)C3 361 0.000484749 - 1.567953814 Hartree
97 RY(5)C3 362 0.000325013 - 1.551245775 Hartree
98 RY(6)C3 363 0.000195925 - 4.625101754 Hartree
99 RY(7)C3 364 0.000125819 - 2.158672865 Hartree
100 RY(8)C3 365 0.000075022 - 2.512014988 Hartree
101 RY(9)C3 366 0.000027517 - 2.112079155 Hartree
102 RY(10)C3 367 0.000026103 - 1.747433708 Hartree
103 RY(11)C3 368 0.000012007 - 2.153922753 Hartree
104 RY(12)C3 369 0.000009899 - 2.238618025 Hartree
105 RY(13)C3 370 0.000005153 - 1.907169151 Hartree
106 RY(14)C3 371 0.000003516 - 2.899302280 Hartree
107 RY(15)C3 372 0.000002302 - 1.821169858 Hartree
108 RY(16)C3 373 0.000000507 - 4.864152055 Hartree
109 RY(17)C3 374 0.000001125 - 2.413934488 Hartree
110 RY(18)C3 375 0.000000002 - 5.173879853 Hartree
111 RY(19)C3 376 0.000000223 - 4.489459573 Hartree
112 RY(20)C3 377 0.000000152 - 2.157619092 Hartree
113 RY(21)C3 378 0.000000005 - 4.038847528 Hartree
114 RY(22)C3 379 0.000000034 - 10.383427369 Hartree
115 RY(1)C4 380 0.004416496 - 0.890690068 Hartree
116 RY(2)C4 381 0.002628384 - 1.023599326 Hartree
117 RY(3)C4 382 0.001211484 - 1.107375160 Hartree
118 RY(4)C4 383 0.000368133 - 1.866004082 Hartree
119 RY(5)C4 384 0.000256421 - 2.048563478 Hartree
120 RY(6)C4 385 0.000179855 - 3.427668592 Hartree
121 RY(7)C4 386 0.000122673 - 1.585969529 Hartree
122 RY(8)C4 387 0.000089257 - 2.624389058 Hartree
123 RY(9)C4 388 0.000065341 - 2.528102421 Hartree
124 RY(10)C4 389 0.000036480 - 3.942778057 Hartree
125 RY(11)C4 390 0.000033424 - 1.679754330 Hartree
126 RY(12)C4 391 0.000019024 - 2.392746968 Hartree
127 RY(13)C4 392 0.000011690 - 2.966823803 Hartree
128 RY(14)C4 393 0.000006138 - 1.546157608 Hartree
129 RY(15)C4 394 0.000003034 - 3.099517374 Hartree
130 RY(16)C4 395 0.000001045 - 3.913554051 Hartree
131 RY(17)C4 396 0.000000080 - 2.910047138 Hartree
132 RY(18)C4 397 0.000000165 - 3.885509895 Hartree
133 RY(19)C4 398 0.000000003 - 5.374338189 Hartree
134 RY(20)C4 399 0.000000327 - 6.821296119 Hartree
135 RY(21)C4 400 0.000000011 - 3.139389325 Hartree
136 RY(22)C4 401 0.000000001 - 3.026019261 Hartree
137 RY(1)C5 402 0.004766947 - 0.904270800 Hartree
138 RY(2)C5 403 0.001982339 - 1.083518119 Hartree
139 RY(3)C5 404 0.001056141 - 1.374104666 Hartree
140 RY(4)C5 405 0.000621557 - 1.718350036 Hartree
141 RY(5)C5 406 0.000488572 - 2.784285106 Hartree
142 RY(6)C5 407 0.000360827 - 2.356802470 Hartree
143 RY(7)C5 408 0.000258779 - 2.398510919 Hartree
144 RY(8)C5 409 0.000189726 - 1.839170971 Hartree
145 RY(9)C5 410 0.000075477 - 1.982631802 Hartree
146 RY(10)C5 411 0.000058514 - 2.936693495 Hartree
147 RY(11)C5 412 0.000036094 - 1.944531075 Hartree
148 RY(12)C5 413 0.000016542 - 2.455139772 Hartree
149 RY(13)C5 414 0.000013608 - 3.045492714 Hartree
150 RY(14)C5 415 0.000006013 - 1.669928495 Hartree
151 RY(15)C5 416 0.000004287 - 1.720980829 Hartree
152 RY(16)C5 417 0.000000368 - 2.412552328 Hartree
153 RY(17)C5 418 0.000000022 - 2.027392847 Hartree
154 RY(18)C5 419 0.000000052 - 3.448731152 Hartree
155 RY(19)C5 420 0.000000000 - 15.403153443 Hartree
156 RY(20)C5 421 0.000000599 - 1.999666543 Hartree
157 RY(21)C5 422 0.000000852 - 4.336103275 Hartree
158 RY(22)C5 423 0.000000131 - 6.079246296 Hartree
159 RY(1)C6 424 0.004416496 - 0.890690069 Hartree
160 RY(2)C6 425 0.002628384 - 1.023599312 Hartree
161 RY(3)C6 426 0.001211484 - 1.107375160 Hartree
162 RY(4)C6 427 0.000368133 - 1.866004138 Hartree
163 RY(5)C6 428 0.000256421 - 2.048563477 Hartree
164 RY(6)C6 429 0.000179855 - 3.427669000 Hartree
165 RY(7)C6 430 0.000122673 - 1.585969486 Hartree
166 RY(8)C6 431 0.000089257 - 2.624388474 Hartree
167 RY(9)C6 432 0.000065341 - 2.528102791 Hartree
168 RY(10)C6 433 0.000036480 - 3.942778858 Hartree
169 RY(11)C6 434 0.000033424 - 1.679754883 Hartree
170 RY(12)C6 435 0.000019024 - 2.392747947 Hartree
171 RY(13)C6 436 0.000011690 - 2.966823367 Hartree
172 RY(14)C6 437 0.000006138 - 1.546155546 Hartree
173 RY(15)C6 438 0.000003034 - 3.099525403 Hartree
174 RY(16)C6 439 0.000001045 - 3.913556721 Hartree
175 RY(17)C6 440 0.000000080 - 2.910026195 Hartree
176 RY(18)C6 441 0.000000165 - 3.885528319 Hartree
177 RY(19)C6 442 0.000000003 - 5.372700090 Hartree
178 RY(20)C6 443 0.000000327 - 6.821385563 Hartree
179 RY(21)C6 444 0.000000011 - 3.140063333 Hartree
180 RY(22)C6 445 0.000000001 - 3.026885262 Hartree
181 RY(1)H7 446 0.000627608 - 0.575811455 Hartree
182 RY(2)H7 447 0.000116996 - 2.104985950 Hartree
183 RY(3)H7 448 0.000080862 - 2.198732449 Hartree
184 RY(4)H7 449 0.000032847 - 2.526588160 Hartree
185 RY(5)H7 450 0.000013783 - 2.151493978 Hartree
186 RY(1)H8 451 0.001140249 - 0.643952167 Hartree
187 RY(2)H8 452 0.000107127 - 2.038122001 Hartree
188 RY(3)H8 453 0.000067033 - 2.121024618 Hartree
189 RY(4)H8 454 0.000041769 - 2.624034356 Hartree
190 RY(5)H8 455 0.000016999 - 2.100499551 Hartree
191 RY(1)H9 456 0.001785150 - 0.545898657 Hartree
192 RY(2)H9 457 0.000139446 - 2.099849695 Hartree
193 RY(3)H9 458 0.000089862 - 2.032001597 Hartree
194 RY(4)H9 459 0.000032675 - 2.790229477 Hartree
195 RY(5)H9 460 0.000016417 - 2.196518348 Hartree
196 RY(1)C10 461 0.002792882 - 0.734351728 Hartree
197 RY(2)C10 462 0.001872162 - 0.861697330 Hartree
198 RY(3)C10 463 0.000195106 - 1.219818369 Hartree
199 RY(4)C10 464 0.000125456 - 2.260996603 Hartree
200 RY(5)C10 465 0.000084551 - 1.136222138 Hartree
201 RY(6)C10 466 0.000066233 - 1.310501446 Hartree
202 RY(7)C10 467 0.000049826 - 1.272525033 Hartree
203 RY(8)C10 468 0.000023244 - 1.294129357 Hartree
204 RY(9)C10 469 0.000008244 - 0.981800351 Hartree
205 RY(10)C10 470 0.000004313 - 1.562546185 Hartree
206 RY(11)C10 471 0.000003305 - 7.757598770 Hartree
207 RY(12)C10 472 0.000001606 - 4.031944677 Hartree
208 RY(13)C10 473 0.000000415 - 2.099512181 Hartree
209 RY(14)C10 474 0.000000046 - 3.663991487 Hartree
210 RY(15)C10 475 0.000000657 - 2.741095987 Hartree
211 RY(16)C10 476 0.000000162 - 2.641962505 Hartree
212 RY(17)C10 477 0.000000752 - 2.283814227 Hartree
213 RY(18)C10 478 0.000000025 - 2.552783732 Hartree
214 RY(19)C10 479 0.000000236 - 3.305104755 Hartree
215 RY(20)C10 480 0.000000000 - 6.023281758 Hartree
216 RY(21)C10 481 0.000000001 - 5.169527449 Hartree
217 RY(22)C10 482 0.000000017 - 7.155283004 Hartree
218 RY(1)H11 483 0.000627618 - 0.533775399 Hartree
219 RY(2)H11 484 0.000084897 - 2.160851501 Hartree
220 RY(3)H11 485 0.000054089 - 2.068690045 Hartree
221 RY(4)H11 486 0.000027049 - 2.312146691 Hartree
222 RY(5)H11 487 0.000014637 - 2.177167359 Hartree
223 RY(1)H12 488 0.000627618 - 0.533775399 Hartree
224 RY(2)H12 489 0.000084897 - 2.160851501 Hartree
225 RY(3)H12 490 0.000054089 - 2.068690045 Hartree
226 RY(4)H12 491 0.000027049 - 2.312146691 Hartree
227 RY(5)H12 492 0.000014637 - 2.177167360 Hartree
228 RY(1)H13 493 0.000959085 - 0.597433978 Hartree
229 RY(2)H13 494 0.000088231 - 2.112332378 Hartree
230 RY(3)H13 495 0.000048390 - 2.433074734 Hartree
231 RY(4)H13 496 0.000048745 - 1.921905833 Hartree
232 RY(5)H13 497 0.000016037 - 2.195233384 Hartree
233 RY(1)H14 498 0.001140249 - 0.643952166 Hartree
234 RY(2)H14 499 0.000107127 - 2.038122001 Hartree
235 RY(3)H14 500 0.000067033 - 2.121024617 Hartree
236 RY(4)H14 501 0.000041769 - 2.624034356 Hartree
237 RY(5)H14 502 0.000016999 - 2.100499551 Hartree
238 RY(1)H15 503 0.000627608 - 0.575811455 Hartree
239 RY(2)H15 504 0.000116996 - 2.104985950 Hartree
240 RY(3)H15 505 0.000080862 - 2.198732449 Hartree
241 RY(4)H15 506 0.000032847 - 2.526588161 Hartree
242 RY(5)H15 507 0.000013783 - 2.151493978 Hartree
243 RY(1)H16 508 0.001110226 - 0.784752022 Hartree
244 RY(2)H16 509 0.000147825 - 1.951811297 Hartree
245 RY(3)H16 510 0.000074300 - 1.987807789 Hartree
246 RY(4)H16 511 0.000052539 - 2.579368310 Hartree
247 RY(5)H16 512 0.000025979 - 1.927519921 Hartree
248 RY(1)H17 513 0.000997057 - 0.573486987 Hartree
249 RY(2)H17 514 0.000120172 - 2.133344470 Hartree
250 RY(3)H17 515 0.000086501 - 2.516985632 Hartree
251 RY(4)H17 516 0.000043874 - 1.991468818 Hartree
252 RY(5)H17 517 0.000012397 - 2.071631773 Hartree
253 RY(1)H18 518 0.000358084 - 1.211878097 Hartree
254 RY(2)H18 519 0.000261346 - 2.038359794 Hartree
255 RY(3)H18 520 0.000077235 - 2.023041519 Hartree
256 RY(4)H18 521 0.000017128 - 1.777634983 Hartree
257 RY(5)H18 522 0.000008163 - 2.027678865 Hartree
258 RY(1)H19 523 0.001110226 - 0.784752022 Hartree
259 RY(2)H19 524 0.000147825 - 1.951811297 Hartree
260 RY(3)H19 525 0.000074300 - 1.987807789 Hartree
261 RY(4)H19 526 0.000052539 - 2.579368310 Hartree
262 RY(5)H19 527 0.000025979 - 1.927519922 Hartree
263 RY(1)H20 528 0.000997057 - 0.573486987 Hartree
264 RY(2)H20 529 0.000120172 - 2.133344471 Hartree
265 RY(3)H20 530 0.000086501 - 2.516985632 Hartree
266 RY(4)H20 531 0.000043874 - 1.991468818 Hartree
267 RY(5)H20 532 0.000012397 - 2.071631773 Hartree

Quote

THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE