WebMO Job Summary

557327: C7H13(+1) R 3-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 C1
Basis 6-311+G(2d,p)
RB3LYP Energy -274.436523031 Hartree
Dipole Moment 5.8885 Debye
Server batch (570390)
CPU time 962.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.3872809 0.14634393838
b 2.2312255 0.07442567151
c 1.6030791 0.05347296295

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -10.31921 Ha
2 - 2 - -10.22918 Ha
3 - 2 - -10.2272 Ha
4 - 2 - -10.20061 Ha
5 - 2 - -10.19291 Ha
6 - 2 - -10.18264 Ha
7 - 2 - -10.16901 Ha
8 - 2 - -0.9068 Ha
9 - 2 - -0.81711 Ha
10 - 2 - -0.7998 Ha
11 - 2 - -0.72095 Ha
12 - 2 - -0.65657 Ha
13 - 2 - -0.63176 Ha
14 - 2 - -0.57189 Ha
15 - 2 - -0.5496 Ha
16 - 2 - -0.49689 Ha
17 - 2 - -0.48194 Ha
18 - 2 - -0.47619 Ha
19 - 2 - -0.45935 Ha
20 - 2 - -0.43385 Ha
21 - 2 - -0.42309 Ha
22 - 2 - -0.41329 Ha
23 - 2 - -0.39106 Ha
24 - 2 - -0.36907 Ha
25 - 2 - -0.35092 Ha
26 - 2 - -0.34855 Ha
27 - 2 - -0.34092 Ha
28 - 0 - -0.15753 Ha
29 - 0 - -0.00696 Ha
30 - 0 - 0.01365 Ha
31 - 0 - 0.01869 Ha
32 - 0 - 0.02082 Ha
33 - 0 - 0.03677 Ha
34 - 0 - 0.04363 Ha
35 - 0 - 0.04734 Ha
36 - 0 - 0.05082 Ha
37 - 0 - 0.05956 Ha
38 - 0 - 0.06934 Ha
39 - 0 - 0.0758 Ha
40 - 0 - 0.08263 Ha
41 - 0 - 0.08935 Ha
42 - 0 - 0.08999 Ha
43 - 0 - 0.09658 Ha
44 - 0 - 0.10162 Ha
45 - 0 - 0.11438 Ha
46 - 0 - 0.12844 Ha
47 - 0 - 0.13109 Ha
48 - 0 - 0.13612 Ha
49 - 0 - 0.14258 Ha
50 - 0 - 0.1492 Ha
51 - 0 - 0.15263 Ha
52 - 0 - 0.15647 Ha
53 - 0 - 0.16443 Ha
54 - 0 - 0.1667 Ha
55 - 0 - 0.17391 Ha
56 - 0 - 0.17646 Ha
57 - 0 - 0.18194 Ha
58 - 0 - 0.19552 Ha
59 - 0 - 0.20148 Ha
60 - 0 - 0.2063 Ha
61 - 0 - 0.21286 Ha
62 - 0 - 0.22037 Ha
63 - 0 - 0.22718 Ha
64 - 0 - 0.23122 Ha
65 - 0 - 0.2376 Ha
66 - 0 - 0.24279 Ha
67 - 0 - 0.24556 Ha
68 - 0 - 0.25179 Ha
69 - 0 - 0.25861 Ha
70 - 0 - 0.27419 Ha
71 - 0 - 0.27755 Ha
72 - 0 - 0.28727 Ha
73 - 0 - 0.30699 Ha
74 - 0 - 0.31377 Ha
75 - 0 - 0.32205 Ha
76 - 0 - 0.34372 Ha
77 - 0 - 0.37228 Ha
78 - 0 - 0.39391 Ha
79 - 0 - 0.40225 Ha
80 - 0 - 0.4195 Ha
81 - 0 - 0.43567 Ha
82 - 0 - 0.45648 Ha
83 - 0 - 0.46788 Ha
84 - 0 - 0.4717 Ha
85 - 0 - 0.48482 Ha
86 - 0 - 0.49336 Ha
87 - 0 - 0.50058 Ha
88 - 0 - 0.52147 Ha
89 - 0 - 0.52317 Ha
90 - 0 - 0.53221 Ha
91 - 0 - 0.54085 Ha
92 - 0 - 0.54295 Ha
93 - 0 - 0.57124 Ha
94 - 0 - 0.57494 Ha
95 - 0 - 0.58166 Ha
96 - 0 - 0.59273 Ha
97 - 0 - 0.6068 Ha
98 - 0 - 0.61982 Ha
99 - 0 - 0.62818 Ha
100 - 0 - 0.63218 Ha
101 - 0 - 0.63775 Ha
102 - 0 - 0.66029 Ha
103 - 0 - 0.67176 Ha
104 - 0 - 0.67446 Ha
105 - 0 - 0.68482 Ha
106 - 0 - 0.69056 Ha
107 - 0 - 0.70372 Ha
108 - 0 - 0.72176 Ha
109 - 0 - 0.72792 Ha
110 - 0 - 0.73894 Ha
111 - 0 - 0.74228 Ha
112 - 0 - 0.7655 Ha
113 - 0 - 0.77553 Ha
114 - 0 - 0.79769 Ha
115 - 0 - 0.82237 Ha
116 - 0 - 0.83367 Ha
117 - 0 - 0.84708 Ha
118 - 0 - 0.8582 Ha
119 - 0 - 0.88568 Ha
120 - 0 - 0.90624 Ha
121 - 0 - 0.94054 Ha
122 - 0 - 0.95703 Ha
123 - 0 - 0.9813 Ha
124 - 0 - 1.01128 Ha
125 - 0 - 1.02414 Ha
126 - 0 - 1.07406 Ha
127 - 0 - 1.09975 Ha
128 - 0 - 1.10645 Ha
129 - 0 - 1.11796 Ha
130 - 0 - 1.12788 Ha
131 - 0 - 1.14203 Ha
132 - 0 - 1.185 Ha
133 - 0 - 1.20806 Ha
134 - 0 - 1.22903 Ha
135 - 0 - 1.24255 Ha
136 - 0 - 1.24823 Ha
137 - 0 - 1.25412 Ha
138 - 0 - 1.26106 Ha
139 - 0 - 1.26685 Ha
140 - 0 - 1.29162 Ha
141 - 0 - 1.30882 Ha
142 - 0 - 1.33087 Ha
143 - 0 - 1.35054 Ha
144 - 0 - 1.37604 Ha
145 - 0 - 1.39012 Ha
146 - 0 - 1.40315 Ha
147 - 0 - 1.43144 Ha
148 - 0 - 1.45429 Ha
149 - 0 - 1.47245 Ha
150 - 0 - 1.48583 Ha
151 - 0 - 1.51411 Ha
152 - 0 - 1.53634 Ha
153 - 0 - 1.60162 Ha
154 - 0 - 1.6731 Ha
155 - 0 - 1.72803 Ha
156 - 0 - 1.75741 Ha
157 - 0 - 1.77763 Ha
158 - 0 - 1.80263 Ha
159 - 0 - 1.80726 Ha
160 - 0 - 1.84123 Ha
161 - 0 - 1.85212 Ha
162 - 0 - 1.90573 Ha
163 - 0 - 1.92503 Ha
164 - 0 - 1.93109 Ha
165 - 0 - 1.98792 Ha
166 - 0 - 2.00263 Ha
167 - 0 - 2.04458 Ha
168 - 0 - 2.09919 Ha
169 - 0 - 2.11692 Ha
170 - 0 - 2.14507 Ha
171 - 0 - 2.16308 Ha
172 - 0 - 2.19034 Ha
173 - 0 - 2.21142 Ha
174 - 0 - 2.2161 Ha
175 - 0 - 2.25961 Ha
176 - 0 - 2.26204 Ha
177 - 0 - 2.27588 Ha
178 - 0 - 2.2926 Ha
179 - 0 - 2.29673 Ha
180 - 0 - 2.33721 Ha
181 - 0 - 2.34267 Ha
182 - 0 - 2.36711 Ha
183 - 0 - 2.38013 Ha
184 - 0 - 2.39874 Ha
185 - 0 - 2.4266 Ha
186 - 0 - 2.45479 Ha
187 - 0 - 2.46217 Ha
188 - 0 - 2.48511 Ha
189 - 0 - 2.52963 Ha
190 - 0 - 2.54559 Ha
191 - 0 - 2.59931 Ha
192 - 0 - 2.65078 Ha
193 - 0 - 2.66862 Ha
194 - 0 - 2.69549 Ha
195 - 0 - 2.70213 Ha
196 - 0 - 2.72605 Ha
197 - 0 - 2.73587 Ha
198 - 0 - 2.76032 Ha
199 - 0 - 2.78608 Ha
200 - 0 - 2.81239 Ha
201 - 0 - 2.83554 Ha
202 - 0 - 2.85087 Ha
203 - 0 - 2.85827 Ha
204 - 0 - 2.88213 Ha
205 - 0 - 2.91424 Ha
206 - 0 - 2.96493 Ha
207 - 0 - 2.98797 Ha
208 - 0 - 3.03829 Ha
209 - 0 - 3.13786 Ha
210 - 0 - 3.16256 Ha
211 - 0 - 3.19011 Ha
212 - 0 - 3.21527 Ha
213 - 0 - 3.24987 Ha
214 - 0 - 3.26715 Ha
215 - 0 - 3.29497 Ha
216 - 0 - 3.31898 Ha
217 - 0 - 3.32408 Ha
218 - 0 - 3.36448 Ha
219 - 0 - 3.38432 Ha
220 - 0 - 3.40567 Ha
221 - 0 - 3.40835 Ha
222 - 0 - 3.43724 Ha
223 - 0 - 3.44812 Ha
224 - 0 - 3.47078 Ha
225 - 0 - 3.48877 Ha
226 - 0 - 3.49352 Ha
227 - 0 - 3.52747 Ha
228 - 0 - 3.53545 Ha
229 - 0 - 3.55427 Ha
230 - 0 - 3.56167 Ha
231 - 0 - 3.5812 Ha
232 - 0 - 3.59801 Ha
233 - 0 - 3.62436 Ha
234 - 0 - 3.64109 Ha
235 - 0 - 3.65269 Ha
236 - 0 - 3.66354 Ha
237 - 0 - 3.68793 Ha
238 - 0 - 3.71194 Ha
239 - 0 - 3.72129 Ha
240 - 0 - 3.74426 Ha
241 - 0 - 3.77395 Ha
242 - 0 - 3.79987 Ha
243 - 0 - 3.84159 Ha
244 - 0 - 3.87002 Ha
245 - 0 - 3.92145 Ha
246 - 0 - 3.97357 Ha
247 - 0 - 4.04807 Ha
248 - 0 - 4.14437 Ha
249 - 0 - 4.15862 Ha
250 - 0 - 4.22055 Ha
251 - 0 - 4.25338 Ha
252 - 0 - 4.25928 Ha
253 - 0 - 4.27523 Ha
254 - 0 - 4.35471 Ha
255 - 0 - 4.37744 Ha
256 - 0 - 4.42258 Ha
257 - 0 - 4.51772 Ha
258 - 0 - 4.52757 Ha
259 - 0 - 4.59557 Ha
260 - 0 - 4.77761 Ha
261 - 0 - 23.74362 Ha
262 - 0 - 23.84369 Ha
263 - 0 - 23.88984 Ha
264 - 0 - 23.96215 Ha
265 - 0 - 23.99705 Ha
266 - 0 - 24.05285 Ha
267 - 0 - 24.08851 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.52259  
2 C 0.40008  
3 C -0.52458  
4 C -0.22480  
5 C -0.39045  
6 C -0.38554  
7 H 0.21866  
8 H 0.22733  
9 H 0.20633  
10 H 0.22359  
11 H 0.21581  
12 C -0.57412  
13 H 0.21381  
14 H 0.21085  
15 H 0.20364  
16 H 0.30103  
17 H 0.33034  
18 H 0.23474  
19 H 0.33411  
20 H 0.30174  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999985231 - -10.229072510 Hartree
2 C1 Val(2s) 1.047780539 - -0.213813023 Hartree
3 C1 Ryd(3s) 0.001403751 - 1.037610416 Hartree
4 C1 Ryd(4s) 0.000122336 - 5.883706656 Hartree
5 C1 Ryd(5s) 0.000003460 - 18.400061710 Hartree
6 C1 Val(2p) 1.185590581 - -0.149964476 Hartree
7 C1 Ryd(4p) 0.004607109 - 0.602988963 Hartree
8 C1 Ryd(3p) 0.000299517 - 0.390374837 Hartree
9 C1 Ryd(5p) 0.000052518 - 3.337690804 Hartree
10 C1 Val(2p) 1.081919347 - -0.119314051 Hartree
11 C1 Ryd(4p) 0.002663059 - 0.639393614 Hartree
12 C1 Ryd(3p) 0.000320439 - 0.869173303 Hartree
13 C1 Ryd(5p) 0.000137911 - 3.136595587 Hartree
14 C1 Val(2p) 1.189637366 - -0.166286173 Hartree
15 C1 Ryd(4p) 0.001540273 - 0.577248068 Hartree
16 C1 Ryd(3p) 0.000094373 - 0.303109364 Hartree
17 C1 Ryd(5p) 0.000030773 - 3.276302100 Hartree
18 C1 Ryd(3d) 0.001646686 - 1.786588696 Hartree
19 C1 Ryd(4d) 0.000107913 - 3.499880873 Hartree
20 C1 Ryd(3d) 0.000591227 - 1.543387152 Hartree
21 C1 Ryd(4d) 0.000084129 - 3.317658318 Hartree
22 C1 Ryd(3d) 0.000815722 - 1.426781267 Hartree
23 C1 Ryd(4d) 0.000110674 - 3.130010593 Hartree
24 C1 Ryd(3d) 0.000551788 - 1.667479481 Hartree
25 C1 Ryd(4d) 0.000408017 - 3.436162764 Hartree
26 C1 Ryd(3d) 0.002035471 - 1.651140412 Hartree
27 C1 Ryd(4d) 0.000046815 - 3.440824641 Hartree
28 C2 Cor(1s) 1.999988158 - -10.319123534 Hartree
29 C2 Val(2s) 1.030198007 - -0.240266257 Hartree
30 C2 Ryd(3s) 0.000618385 - 0.945945982 Hartree
31 C2 Ryd(4s) 0.000324495 - 3.546282000 Hartree
32 C2 Ryd(5s) 0.000003156 - 17.134477814 Hartree
33 C2 Val(2p) 1.026449117 - -0.085761224 Hartree
34 C2 Ryd(3p) 0.002237752 - 0.591300784 Hartree
35 C2 Ryd(4p) 0.000245541 - 1.561134660 Hartree
36 C2 Ryd(5p) 0.000053885 - 3.413995786 Hartree
37 C2 Val(2p) 1.123556975 - -0.114225766 Hartree
38 C2 Ryd(3p) 0.004147801 - 0.753553630 Hartree
39 C2 Ryd(4p) 0.000232953 - 0.972618200 Hartree
40 C2 Ryd(5p) 0.000044253 - 3.003809993 Hartree
41 C2 Val(2p) 0.406683774 - -0.183484015 Hartree
42 C2 Ryd(3p) 0.000379032 - 0.445583857 Hartree
43 C2 Ryd(4p) 0.000058543 - 0.803091857 Hartree
44 C2 Ryd(5p) 0.000009514 - 2.383067236 Hartree
45 C2 Ryd(3d) 0.001074530 - 2.096725057 Hartree
46 C2 Ryd(4d) 0.000250332 - 3.471726955 Hartree
47 C2 Ryd(3d) 0.000523856 - 1.666275121 Hartree
48 C2 Ryd(4d) 0.000035305 - 2.866006714 Hartree
49 C2 Ryd(3d) 0.000284723 - 1.621753686 Hartree
50 C2 Ryd(4d) 0.000021397 - 2.794728486 Hartree
51 C2 Ryd(3d) 0.001282643 - 2.051348023 Hartree
52 C2 Ryd(4d) 0.000182197 - 3.473184639 Hartree
53 C2 Ryd(3d) 0.000913429 - 1.855416440 Hartree
54 C2 Ryd(4d) 0.000117307 - 3.034300776 Hartree
55 C3 Cor(1s) 1.999984909 - -10.227091194 Hartree
56 C3 Val(2s) 1.043149225 - -0.211342922 Hartree
57 C3 Ryd(3s) 0.002084752 - 1.290081568 Hartree
58 C3 Ryd(4s) 0.000144327 - 8.215227555 Hartree
59 C3 Ryd(5s) 0.000004757 - 13.086286111 Hartree
60 C3 Val(2p) 1.086280972 - -0.129929732 Hartree
61 C3 Ryd(4p) 0.002702467 - 0.640799208 Hartree
62 C3 Ryd(3p) 0.000265904 - 0.994262206 Hartree
63 C3 Ryd(5p) 0.000121583 - 3.227819695 Hartree
64 C3 Val(2p) 1.179508033 - -0.137868862 Hartree
65 C3 Ryd(4p) 0.005143216 - 0.620282765 Hartree
66 C3 Ryd(3p) 0.000336143 - 0.530440110 Hartree
67 C3 Ryd(5p) 0.000051578 - 3.344528894 Hartree
68 C3 Val(2p) 1.196191667 - -0.165077300 Hartree
69 C3 Ryd(4p) 0.002076643 - 0.599508152 Hartree
70 C3 Ryd(3p) 0.000052407 - 0.322542171 Hartree
71 C3 Ryd(5p) 0.000021652 - 3.317547700 Hartree
72 C3 Ryd(3d) 0.000354687 - 1.599382193 Hartree
73 C3 Ryd(4d) 0.000450139 - 3.478610662 Hartree
74 C3 Ryd(3d) 0.000143669 - 1.407858805 Hartree
75 C3 Ryd(4d) 0.000094418 - 3.190716818 Hartree
76 C3 Ryd(3d) 0.001251477 - 1.564749873 Hartree
77 C3 Ryd(4d) 0.000121279 - 3.424427673 Hartree
78 C3 Ryd(3d) 0.001724153 - 1.779210372 Hartree
79 C3 Ryd(4d) 0.000125081 - 3.578082269 Hartree
80 C3 Ryd(3d) 0.002140402 - 1.594810693 Hartree
81 C3 Ryd(4d) 0.000051227 - 3.461603661 Hartree
82 C4 Cor(1s) 1.999986328 - -10.200518055 Hartree
83 C4 Val(2s) 0.973802118 - -0.155890083 Hartree
84 C4 Ryd(3s) 0.001710601 - 1.242277728 Hartree
85 C4 Ryd(4s) 0.000311856 - 2.332502385 Hartree
86 C4 Ryd(5s) 0.000001540 - 23.213120766 Hartree
87 C4 Val(2p) 1.053244768 - -0.082169696 Hartree
88 C4 Ryd(4p) 0.003360767 - 0.792429389 Hartree
89 C4 Ryd(3p) 0.000292041 - 0.553877979 Hartree
90 C4 Ryd(5p) 0.000092019 - 3.275289804 Hartree
91 C4 Val(2p) 1.008213701 - -0.072799044 Hartree
92 C4 Ryd(4p) 0.001257981 - 0.643049469 Hartree
93 C4 Ryd(3p) 0.000439510 - 0.612022679 Hartree
94 C4 Ryd(5p) 0.000075123 - 3.214281248 Hartree
95 C4 Val(2p) 1.173401006 - -0.101427496 Hartree
96 C4 Ryd(4p) 0.003408558 - 0.727175458 Hartree
97 C4 Ryd(3p) 0.000121105 - 0.396401626 Hartree
98 C4 Ryd(5p) 0.000063877 - 3.286761611 Hartree
99 C4 Ryd(3d) 0.000739988 - 1.830307900 Hartree
100 C4 Ryd(4d) 0.000262581 - 3.351206236 Hartree
101 C4 Ryd(3d) 0.000589169 - 1.818770753 Hartree
102 C4 Ryd(4d) 0.000293367 - 3.163741782 Hartree
103 C4 Ryd(3d) 0.000506927 - 1.821704064 Hartree
104 C4 Ryd(4d) 0.000276337 - 3.103693493 Hartree
105 C4 Ryd(3d) 0.000505024 - 1.897284571 Hartree
106 C4 Ryd(4d) 0.000295422 - 3.384810162 Hartree
107 C4 Ryd(3d) 0.001470290 - 2.060417554 Hartree
108 C4 Ryd(4d) 0.000073631 - 3.362830677 Hartree
109 C5 Cor(1s) 1.999985679 - -10.182540478 Hartree
110 C5 Val(2s) 1.024674544 - -0.161142482 Hartree
111 C5 Ryd(3s) 0.001149613 - 1.484764992 Hartree
112 C5 Ryd(4s) 0.000090168 - 7.558578200 Hartree
113 C5 Ryd(5s) 0.000007660 - 14.626466139 Hartree
114 C5 Val(2p) 1.042360118 - -0.071894597 Hartree
115 C5 Ryd(4p) 0.002414158 - 0.662657151 Hartree
116 C5 Ryd(3p) 0.000209894 - 0.403751535 Hartree
117 C5 Ryd(5p) 0.000078632 - 3.320244258 Hartree
118 C5 Val(2p) 1.138204531 - -0.091045109 Hartree
119 C5 Ryd(4p) 0.003756811 - 0.672066760 Hartree
120 C5 Ryd(3p) 0.000195387 - 0.444661789 Hartree
121 C5 Ryd(5p) 0.000050229 - 3.424999360 Hartree
122 C5 Val(2p) 1.169201712 - -0.094348606 Hartree
123 C5 Ryd(4p) 0.002357945 - 0.633126192 Hartree
124 C5 Ryd(3p) 0.000077932 - 0.384731850 Hartree
125 C5 Ryd(5p) 0.000040290 - 3.378024871 Hartree
126 C5 Ryd(3d) 0.000804818 - 1.648561652 Hartree
127 C5 Ryd(4d) 0.000203134 - 3.514371075 Hartree
128 C5 Ryd(3d) 0.000530696 - 1.585786594 Hartree
129 C5 Ryd(4d) 0.000210745 - 3.266618304 Hartree
130 C5 Ryd(3d) 0.001011994 - 1.570844726 Hartree
131 C5 Ryd(4d) 0.000207414 - 3.260090908 Hartree
132 C5 Ryd(3d) 0.000921303 - 1.677776500 Hartree
133 C5 Ryd(4d) 0.000139705 - 3.501239438 Hartree
134 C5 Ryd(3d) 0.001483502 - 1.722400074 Hartree
135 C5 Ryd(4d) 0.000082345 - 3.603261669 Hartree
136 C6 Cor(1s) 1.999985592 - -10.192809947 Hartree
137 C6 Val(2s) 1.027806883 - -0.170304907 Hartree
138 C6 Ryd(3s) 0.000685270 - 1.129651152 Hartree
139 C6 Ryd(4s) 0.000087788 - 1.461286266 Hartree
140 C6 Ryd(5s) 0.000000901 - 23.307384887 Hartree
141 C6 Val(2p) 1.066692539 - -0.081142095 Hartree
142 C6 Ryd(4p) 0.002252455 - 0.628450182 Hartree
143 C6 Ryd(3p) 0.000206857 - 0.674142084 Hartree
144 C6 Ryd(5p) 0.000086965 - 3.179743517 Hartree
145 C6 Val(2p) 1.078588833 - -0.093243590 Hartree
146 C6 Ryd(4p) 0.003055185 - 0.636831602 Hartree
147 C6 Ryd(3p) 0.000190763 - 0.379468443 Hartree
148 C6 Ryd(5p) 0.000072748 - 3.228815410 Hartree
149 C6 Val(2p) 1.197948628 - -0.106236360 Hartree
150 C6 Ryd(4p) 0.002636169 - 0.663126648 Hartree
151 C6 Ryd(3p) 0.000067552 - 0.345911839 Hartree
152 C6 Ryd(5p) 0.000033588 - 3.277261176 Hartree
153 C6 Ryd(3d) 0.000728583 - 1.716014967 Hartree
154 C6 Ryd(4d) 0.000241644 - 3.459981575 Hartree
155 C6 Ryd(3d) 0.000625588 - 1.624631990 Hartree
156 C6 Ryd(4d) 0.000156683 - 3.215058288 Hartree
157 C6 Ryd(3d) 0.000513264 - 1.636527145 Hartree
158 C6 Ryd(4d) 0.000189441 - 3.233692146 Hartree
159 C6 Ryd(3d) 0.000814362 - 1.696756947 Hartree
160 C6 Ryd(4d) 0.000154936 - 3.421208499 Hartree
161 C6 Ryd(3d) 0.001666486 - 1.741928269 Hartree
162 C6 Ryd(4d) 0.000045721 - 3.481982390 Hartree
163 H7 Val(1s) 0.779266326 - 0.043849616 Hartree
164 H7 Ryd(2s) 0.001253575 - 0.569576058 Hartree
165 H7 Ryd(3s) 0.000035215 - 2.328994081 Hartree
166 H7 Ryd(2p) 0.000083844 - 2.020407954 Hartree
167 H7 Ryd(2p) 0.000112586 - 2.045086765 Hartree
168 H7 Ryd(2p) 0.000585683 - 2.503984200 Hartree
169 H8 Val(1s) 0.771018225 - 0.050046999 Hartree
170 H8 Ryd(2s) 0.000857950 - 0.454874487 Hartree
171 H8 Ryd(3s) 0.000029950 - 2.404416637 Hartree
172 H8 Ryd(2p) 0.000230112 - 2.175851064 Hartree
173 H8 Ryd(2p) 0.000396129 - 2.338067797 Hartree
174 H8 Ryd(2p) 0.000139357 - 2.102584993 Hartree
175 H9 Val(1s) 0.791683252 - 0.045583032 Hartree
176 H9 Ryd(2s) 0.001166303 - 0.608074385 Hartree
177 H9 Ryd(3s) 0.000034531 - 2.339929759 Hartree
178 H9 Ryd(2p) 0.000093449 - 2.041341116 Hartree
179 H9 Ryd(2p) 0.000062282 - 2.022114054 Hartree
180 H9 Ryd(2p) 0.000631963 - 2.550446642 Hartree
181 H10 Val(1s) 0.774804608 - 0.056622771 Hartree
182 H10 Ryd(2s) 0.000790968 - 0.549710166 Hartree
183 H10 Ryd(3s) 0.000072820 - 2.365852653 Hartree
184 H10 Ryd(2p) 0.000185022 - 2.154360081 Hartree
185 H10 Ryd(2p) 0.000474262 - 2.453742997 Hartree
186 H10 Ryd(2p) 0.000077626 - 2.040612097 Hartree
187 H11 Val(1s) 0.781327338 - 0.046292662 Hartree
188 H11 Ryd(2s) 0.001761180 - 0.557450067 Hartree
189 H11 Ryd(3s) 0.000029167 - 2.436389190 Hartree
190 H11 Ryd(2p) 0.000139912 - 2.092964786 Hartree
191 H11 Ryd(2p) 0.000112925 - 2.036072605 Hartree
192 H11 Ryd(2p) 0.000821729 - 2.508895309 Hartree
193 C12 Cor(1s) 1.999985881 - -10.168898407 Hartree
194 C12 Val(2s) 1.086517274 - -0.177805562 Hartree
195 C12 Ryd(3s) 0.000279664 - 0.997609098 Hartree
196 C12 Ryd(4s) 0.000019721 - 4.702751271 Hartree
197 C12 Ryd(5s) 0.000002001 - 18.109684991 Hartree
198 C12 Val(2p) 1.064626360 - -0.077408096 Hartree
199 C12 Ryd(3p) 0.001382136 - 0.570365467 Hartree
200 C12 Ryd(4p) 0.000116297 - 1.381828947 Hartree
201 C12 Ryd(5p) 0.000034854 - 2.848210352 Hartree
202 C12 Val(2p) 1.218507593 - -0.098788330 Hartree
203 C12 Ryd(3p) 0.002500265 - 0.636065195 Hartree
204 C12 Ryd(4p) 0.000017226 - 0.893895106 Hartree
205 C12 Ryd(5p) 0.000008432 - 2.878261597 Hartree
206 C12 Val(2p) 1.193471384 - -0.095402909 Hartree
207 C12 Ryd(3p) 0.001390009 - 0.578011431 Hartree
208 C12 Ryd(4p) 0.000022815 - 0.907058564 Hartree
209 C12 Ryd(5p) 0.000013118 - 2.827929074 Hartree
210 C12 Ryd(3d) 0.000782694 - 1.741182678 Hartree
211 C12 Ryd(4d) 0.000076427 - 3.269083150 Hartree
212 C12 Ryd(3d) 0.000511027 - 1.685682410 Hartree
213 C12 Ryd(4d) 0.000113488 - 3.095489356 Hartree
214 C12 Ryd(3d) 0.000800901 - 1.638886377 Hartree
215 C12 Ryd(4d) 0.000013761 - 3.063146328 Hartree
216 C12 Ryd(3d) 0.001252367 - 1.747856076 Hartree
217 C12 Ryd(4d) 0.000019728 - 3.242292923 Hartree
218 C12 Ryd(3d) 0.001632241 - 1.799215758 Hartree
219 C12 Ryd(4d) 0.000021452 - 3.333783877 Hartree
220 H13 Val(1s) 0.784965014 - 0.053579388 Hartree
221 H13 Ryd(2s) 0.000623696 - 0.492630453 Hartree
222 H13 Ryd(3s) 0.000058544 - 2.312392121 Hartree
223 H13 Ryd(2p) 0.000159432 - 2.114965911 Hartree
224 H13 Ryd(2p) 0.000314824 - 2.375635172 Hartree
225 H13 Ryd(2p) 0.000066719 - 1.956633766 Hartree
226 H14 Val(1s) 0.787990272 - 0.051545031 Hartree
227 H14 Ryd(2s) 0.000572014 - 0.438380359 Hartree
228 H14 Ryd(3s) 0.000040817 - 2.356966633 Hartree
229 H14 Ryd(2p) 0.000184172 - 2.142911691 Hartree
230 H14 Ryd(2p) 0.000250351 - 2.281340244 Hartree
231 H14 Ryd(2p) 0.000110615 - 2.024823000 Hartree
232 H15 Val(1s) 0.794851192 - 0.047391217 Hartree
233 H15 Ryd(2s) 0.000874589 - 0.565470174 Hartree
234 H15 Ryd(3s) 0.000055187 - 2.258509646 Hartree
235 H15 Ryd(2p) 0.000073570 - 1.969131229 Hartree
236 H15 Ryd(2p) 0.000051903 - 1.921788618 Hartree
237 H15 Ryd(2p) 0.000450035 - 2.536120032 Hartree
238 H16 Val(1s) 0.697493326 - 0.029850844 Hartree
239 H16 Ryd(2s) 0.000765614 - 0.645297415 Hartree
240 H16 Ryd(3s) 0.000050405 - 2.245215077 Hartree
241 H16 Ryd(2p) 0.000164991 - 2.041881397 Hartree
242 H16 Ryd(2p) 0.000344069 - 2.308349762 Hartree
243 H16 Ryd(2p) 0.000155893 - 2.135358558 Hartree
244 H17 Val(1s) 0.667618953 - 0.002755836 Hartree
245 H17 Ryd(2s) 0.001219916 - 0.826468898 Hartree
246 H17 Ryd(3s) 0.000037791 - 2.093474121 Hartree
247 H17 Ryd(2p) 0.000205765 - 1.973179223 Hartree
248 H17 Ryd(2p) 0.000154067 - 2.049611420 Hartree
249 H17 Ryd(2p) 0.000426796 - 2.367624111 Hartree
250 H18 Val(1s) 0.763508133 - 0.013811942 Hartree
251 H18 Ryd(2s) 0.000498522 - 0.815445889 Hartree
252 H18 Ryd(3s) 0.000173921 - 2.055691917 Hartree
253 H18 Ryd(2p) 0.000266134 - 2.117107725 Hartree
254 H18 Ryd(2p) 0.000782092 - 2.371803033 Hartree
255 H18 Ryd(2p) 0.000028342 - 1.740357017 Hartree
256 H19 Val(1s) 0.664132089 - 0.002033040 Hartree
257 H19 Ryd(2s) 0.000947788 - 0.787053773 Hartree
258 H19 Ryd(3s) 0.000036102 - 2.079773797 Hartree
259 H19 Ryd(2p) 0.000197670 - 2.012772565 Hartree
260 H19 Ryd(2p) 0.000128701 - 1.949144628 Hartree
261 H19 Ryd(2p) 0.000447541 - 2.379047681 Hartree
262 H20 Val(1s) 0.696814120 - 0.027636539 Hartree
263 H20 Ryd(2s) 0.000742173 - 0.537261030 Hartree
264 H20 Ryd(3s) 0.000044948 - 2.310520579 Hartree
265 H20 Ryd(2p) 0.000441321 - 2.350608481 Hartree
266 H20 Ryd(2p) 0.000092283 - 2.000784111 Hartree
267 H20 Ryd(2p) 0.000127323 - 2.090577522 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999985231 - -10.229072510 Hartree
2 CR(1)C2 s(100.00%) 1.999988158 - -10.319123534 Hartree
3 CR(1)C3 s(100.00%) 1.999984909 - -10.227091194 Hartree
4 CR(1)C4 s(100.00%) 1.999986328 - -10.200518055 Hartree
5 CR(1)C5 s(100.00%) 1.999985679 - -10.182540478 Hartree
6 CR(1)C6 s(100.00%) 1.999985592 - -10.192809947 Hartree
7 CR(1)C12 s(100.00%) 1.999985881 - -10.168898407 Hartree
8 BD(1)C1(C2) 1s(28.85%)p2.46(71.01%)d0.00(0.14%) 1.018730309 - -0.127937400 Hartree
9 BD(1)C2(C1) 2s(35.60%)p1.81(64.29%)d0.00(0.11%) 0.983533726 - -0.112861261 Hartree
10 BD(1)C1(C6) 1s(31.32%)p2.19(68.60%)d0.00(0.08%) 1.053142800 - -0.127935153 Hartree
11 BD(1)C6(C1) 6s(26.42%)p2.78(73.47%)d0.00(0.11%) 0.945306507 - -0.083217622 Hartree
12 BD(1)C1(H19) 1s(18.11%)p4.51(81.74%)d0.01(0.15%) 1.200752771 - -0.192353744 Hartree
13 BD(1)H19(C1) 19s(99.93%)p0.00(0.07%) 0.664615291 - 0.002999827 Hartree
14 BD(1)C1(H20) 1s(21.75%)p3.59(78.15%)d0.00(0.09%) 1.241343402 - -0.186774141 Hartree
15 BD(1)H20(C1) 20s(99.94%)p0.00(0.06%) 0.697236204 - 0.028430377 Hartree
16 BD(1)C2(C3) 2s(35.75%)p1.79(64.14%)d0.00(0.11%) 0.980955164 - -0.110918718 Hartree
17 BD(1)C3(C2) 3s(28.78%)p2.47(71.09%)d0.00(0.13%) 1.019989029 - -0.126722852 Hartree
18 BD(1)C2(H18) 2s(28.54%)p2.50(71.40%)d0.00(0.07%) 1.230143423 - -0.200211819 Hartree
19 BD(1)H18(C2) 18s(99.89%)p0.00(0.11%) 0.764373539 - 0.015707202 Hartree
20 BD(1)C3(C4) 3s(31.53%)p2.17(68.38%)d0.00(0.09%) 1.046965285 - -0.122203063 Hartree
21 BD(1)C4(C3) 4s(24.86%)p3.02(75.05%)d0.00(0.09%) 0.954156752 - -0.085157278 Hartree
22 BD(1)C3(H16) 3s(21.59%)p3.63(78.32%)d0.00(0.09%) 1.242054850 - -0.186301152 Hartree
23 BD(1)H16(C3) 16s(99.94%)p0.00(0.06%) 0.697917335 - 0.030778842 Hartree
24 BD(1)C3(H17) 3s(18.15%)p4.50(81.71%)d0.01(0.14%) 1.204460789 - -0.193810637 Hartree
25 BD(1)H17(C3) 17s(99.93%)p0.00(0.07%) 0.668099607 - 0.004402730 Hartree
26 BD(1)C4(C5) 4s(27.12%)p2.68(72.79%)d0.00(0.09%) 1.017881074 - -0.088663622 Hartree
27 BD(1)C5(C4) 5s(28.08%)p2.56(71.79%)d0.00(0.12%) 0.979402767 - -0.073415553 Hartree
28 BD(1)C4(H11) 4s(20.38%)p3.90(79.54%)d0.00(0.08%) 1.205847658 - -0.130021567 Hartree
29 BD(1)H11(C4) 11s(99.90%)p0.00(0.10%) 0.782110084 - 0.047809751 Hartree
30 BD(1)C4(C12) 4s(27.66%)p2.61(72.28%)d0.00(0.06%) 1.036247511 - -0.095427478 Hartree
31 BD(1)C12(C4) 12s(29.93%)p2.34(69.94%)d0.00(0.13%) 0.955438277 - -0.064160731 Hartree
32 BD(1)C5(C6) 5s(27.51%)p2.63(72.38%)d0.00(0.11%) 0.986164584 - -0.077565021 Hartree
33 BD(1)C6(C5) 6s(28.82%)p2.47(71.07%)d0.00(0.11%) 1.006853699 - -0.085979764 Hartree
34 BD(1)C5(H9) 5s(21.98%)p3.55(77.93%)d0.00(0.10%) 1.202495807 - -0.128995428 Hartree
35 BD(1)H9(C5) 9s(99.93%)p0.00(0.07%) 0.792271308 - 0.046997103 Hartree
36 BD(1)C5(H10) 5s(22.38%)p3.46(77.55%)d0.00(0.07%) 1.213578787 - -0.124554078 Hartree
37 BD(1)H10(C5) 10s(99.93%)p0.00(0.07%) 0.775342484 - 0.057599832 Hartree
38 BD(1)C6(H7) 6s(22.04%)p3.53(77.87%)d0.00(0.09%) 1.208730175 - -0.135093118 Hartree
39 BD(1)H7(C6) 7s(99.93%)p0.00(0.07%) 0.779841448 - 0.044973443 Hartree
40 BD(1)C6(H8) 6s(22.68%)p3.41(77.25%)d0.00(0.07%) 1.217228226 - -0.133452577 Hartree
41 BD(1)H8(C6) 8s(99.93%)p0.00(0.07%) 0.771581800 - 0.050818515 Hartree
42 BD(1)C12(H13) 12s(23.34%)p3.28(76.57%)d0.00(0.09%) 1.207389787 - -0.122674557 Hartree
43 BD(1)H13(C12) 13s(99.95%)p0.00(0.05%) 0.785362876 - 0.054330008 Hartree
44 BD(1)C12(H14) 12s(23.38%)p3.27(76.53%)d0.00(0.09%) 1.205195544 - -0.122898072 Hartree
45 BD(1)H14(C12) 14s(99.95%)p0.00(0.05%) 0.788393343 - 0.052272612 Hartree
46 BD(1)C12(H15) 12s(23.33%)p3.28(76.57%)d0.00(0.10%) 1.201342538 - -0.125555812 Hartree
47 BD(1)H15(C12) 15s(99.95%)p0.00(0.05%) 0.795275659 - 0.048560949 Hartree
48 RY(1)C1 s(0.34%)p99.99(93.04%)d19.53(6.62%) 0.398307300 - -0.179454664 Hartree
49 RY(2)C1 s(10.04%)p7.50(75.22%)d1.47(14.74%) 0.004838836 - 0.807083541 Hartree
50 RY(3)C1 s(5.55%)p13.93(77.38%)d3.07(17.06%) 0.001580706 - 0.981291873 Hartree
51 RY(4)C1 s(15.73%)p2.81(44.22%)d2.55(40.05%) 0.000807568 - 1.547140682 Hartree
52 RY(5)C1 s(6.84%)p6.62(45.26%)d7.00(47.90%) 0.000559701 - 1.353519186 Hartree
53 RY(6)C1 s(35.06%)p0.80(28.19%)d1.05(36.75%) 0.000373061 - 1.099073953 Hartree
54 RY(7)C1 s(17.30%)p0.60(10.36%)d4.18(72.34%) 0.000176362 - 4.245042521 Hartree
55 RY(8)C1 s(25.76%)p1.16(29.77%)d1.73(44.48%) 0.000139701 - 1.756171929 Hartree
56 RY(9)C1 s(9.94%)p2.93(29.10%)d6.13(60.96%) 0.000050763 - 2.049534526 Hartree
57 RY(10)C1 s(12.72%)p2.99(38.00%)d3.88(49.29%) 0.000045096 - 2.540332047 Hartree
58 RY(11)C1 s(20.65%)p1.79(36.92%)d2.05(42.42%) 0.000024256 - 1.842829330 Hartree
59 RY(12)C1 s(1.64%)p15.27(25.00%)d44.82(73.36%) 0.000018180 - 1.810177434 Hartree
60 RY(13)C1 s(10.23%)p4.96(50.73%)d3.81(39.03%) 0.000008318 - 1.832441445 Hartree
61 RY(14)C1 s(3.07%)p15.52(47.59%)d16.09(49.34%) 0.000005252 - 2.264701757 Hartree
62 RY(15)C1 s(13.92%)p1.99(27.72%)d4.19(58.36%) 0.000001565 - 2.157492299 Hartree
63 RY(16)C1 s(22.51%)p2.11(47.45%)d1.33(30.04%) 0.000002124 - 1.594627458 Hartree
64 RY(17)C1 s(16.43%)p2.56(42.12%)d2.52(41.45%) 0.000000045 - 7.247796188 Hartree
65 RY(18)C1 s(11.53%)p2.54(29.30%)d5.13(59.17%) 0.000000261 - 3.027495418 Hartree
66 RY(19)C1 s(8.46%)p5.33(45.09%)d5.49(46.45%) 0.000000000 - 5.457946300 Hartree
67 RY(20)C1 s(21.22%)p1.52(32.19%)d2.20(46.59%) 0.000000563 - 4.647845286 Hartree
68 RY(21)C1 s(24.09%)p1.02(24.49%)d2.14(51.43%) 0.000000083 - 6.306430808 Hartree
69 RY(22)C1 s(6.95%)p3.07(21.36%)d10.32(71.70%) 0.000000069 - 5.551163378 Hartree
70 RY(1)C2 s(1.48%)p60.46(89.22%)d6.31(9.31%) 0.000000002 - 3.219654975 Hartree
71 RY(2)C2 s(0.31%)p99.99(98.45%)d4.01(1.24%) 0.003868623 - 0.953387302 Hartree
72 RY(3)C2 s(3.93%)p1.81(7.12%)d22.60(88.94%) 0.001147644 - 1.060109419 Hartree
73 RY(4)C2 s(65.90%)p0.23(14.99%)d0.29(19.11%) 0.000656865 - 1.821088341 Hartree
74 RY(5)C2 s(30.17%)p0.63(18.89%)d1.69(50.94%) 0.000440328 - 2.354877281 Hartree
75 RY(6)C2 s(21.93%)p1.41(30.94%)d2.15(47.13%) 0.000277666 - 2.015486318 Hartree
76 RY(7)C2 s(2.30%)p5.23(12.06%)d37.16(85.64%) 0.000259905 - 1.890497273 Hartree
77 RY(8)C2 s(4.19%)p16.98(71.06%)d5.91(24.75%) 0.000165437 - 1.898095827 Hartree
78 RY(9)C2 s(4.76%)p6.02(28.65%)d14.00(66.59%) 0.000066567 - 1.810955709 Hartree
79 RY(10)C2 s(13.75%)p1.46(20.08%)d4.81(66.16%) 0.000032709 - 1.811238028 Hartree
80 RY(11)C2 s(2.53%)p5.93(15.01%)d32.59(82.46%) 0.000024492 - 1.917596294 Hartree
81 RY(12)C2 s(20.38%)p0.75(15.18%)d3.16(64.43%) 0.000019097 - 2.003043680 Hartree
82 RY(13)C2 s(8.83%)p6.01(53.06%)d4.31(38.11%) 0.000012983 - 2.867487358 Hartree
83 RY(14)C2 s(12.84%)p2.90(37.29%)d3.88(49.86%) 0.000009333 - 1.661101184 Hartree
84 RY(15)C2 s(1.32%)p53.20(70.40%)d21.37(28.28%) 0.000003367 - 2.679477725 Hartree
85 RY(16)C2 s(9.33%)p6.32(59.01%)d3.39(31.65%) 0.000002255 - 1.854589313 Hartree
86 RY(17)C2 s(10.61%)p6.47(68.63%)d1.96(20.76%) 0.000000130 - 3.373142539 Hartree
87 RY(18)C2 s(18.89%)p0.55(10.36%)d3.75(70.75%) 0.000000020 - 3.326369906 Hartree
88 RY(19)C2 s(52.44%)p0.52(27.27%)d0.39(20.29%) 0.000000002 - 5.648008051 Hartree
89 RY(20)C2 s(1.32%)p44.56(58.97%)d30.00(39.71%) 0.000000009 - 8.809891666 Hartree
90 RY(21)C2 s(2.48%)p8.81(21.85%)d30.51(75.67%) 0.000000416 - 3.297792646 Hartree
91 RY(22)C2 s(10.36%)p6.93(71.78%)d1.72(17.86%) 0.000001405 - 3.309819620 Hartree
92 RY(1)C3 s(0.65%)p99.99(93.47%)d9.12(5.89%) 0.000000036 - 4.101981415 Hartree
93 RY(2)C3 s(22.45%)p3.04(68.18%)d0.42(9.38%) 0.005327992 - 0.791748580 Hartree
94 RY(3)C3 s(1.42%)p55.63(79.15%)d13.66(19.43%) 0.002500844 - 1.005445504 Hartree
95 RY(4)C3 s(40.53%)p0.87(35.42%)d0.59(24.05%) 0.001551942 - 1.070079283 Hartree
96 RY(5)C3 s(20.73%)p2.17(45.01%)d1.65(34.26%) 0.000670483 - 1.557992269 Hartree
97 RY(6)C3 s(32.25%)p0.73(23.47%)d1.37(44.28%) 0.000404546 - 2.125648213 Hartree
98 RY(7)C3 s(12.04%)p1.48(17.84%)d5.82(70.12%) 0.000229205 - 3.418797441 Hartree
99 RY(8)C3 s(1.63%)p19.14(31.25%)d41.11(67.11%) 0.000144915 - 2.643211769 Hartree
100 RY(9)C3 s(8.64%)p1.65(14.28%)d8.92(77.08%) 0.000101086 - 1.877905317 Hartree
101 RY(10)C3 s(14.39%)p1.05(15.13%)d4.90(70.48%) 0.000072756 - 1.889000031 Hartree
102 RY(11)C3 s(5.41%)p8.80(47.60%)d8.68(46.99%) 0.000046342 - 2.979736560 Hartree
103 RY(12)C3 s(1.39%)p13.29(18.53%)d57.40(80.07%) 0.000031526 - 1.782944677 Hartree
104 RY(13)C3 s(19.51%)p2.50(48.74%)d1.63(31.75%) 0.000021944 - 1.637529316 Hartree
105 RY(14)C3 s(4.16%)p9.34(38.89%)d13.68(56.94%) 0.000009905 - 4.586096721 Hartree
106 RY(15)C3 s(15.82%)p1.63(25.85%)d3.69(58.33%) 0.000004172 - 3.614404512 Hartree
107 RY(16)C3 s(26.75%)p1.53(40.80%)d1.21(32.45%) 0.000002656 - 2.055373356 Hartree
108 RY(17)C3 s(26.56%)p0.99(26.35%)d1.77(47.09%) 0.000000006 - 6.081530102 Hartree
109 RY(18)C3 s(5.04%)p11.40(57.52%)d7.42(37.44%) 0.000000982 - 5.229001007 Hartree
110 RY(19)C3 s(5.39%)p2.32(12.50%)d15.23(82.10%) 0.000000310 - 3.130086746 Hartree
111 RY(20)C3 s(10.04%)p5.38(53.99%)d3.58(35.97%) 0.000000001 - 4.242348792 Hartree
112 RY(21)C3 s(13.37%)p4.46(59.63%)d2.02(27.00%) 0.000000216 - 2.653089475 Hartree
113 RY(22)C3 s(11.77%)p3.98(46.90%)d3.51(41.33%) 0.000000061 - 2.658223293 Hartree
114 RY(1)C4 s(13.91%)p5.77(80.27%)d0.42(5.82%) 0.000000014 - 4.223405078 Hartree
115 RY(2)C4 s(0.42%)p99.99(88.76%)d26.00(10.82%) 0.004741337 - 0.932567893 Hartree
116 RY(3)C4 s(1.05%)p69.32(72.66%)d25.09(26.30%) 0.002465230 - 1.025945323 Hartree
117 RY(4)C4 s(9.47%)p5.50(52.11%)d4.06(38.42%) 0.001158348 - 1.381889512 Hartree
118 RY(5)C4 s(13.14%)p1.09(14.30%)d5.52(72.56%) 0.000690243 - 1.883588785 Hartree
119 RY(6)C4 s(57.95%)p0.32(18.50%)d0.41(23.55%) 0.000484995 - 2.747845424 Hartree
120 RY(7)C4 s(0.05%)p99.99(62.13%)d99.99(37.82%) 0.000347189 - 2.199766946 Hartree
121 RY(8)C4 s(27.51%)p1.20(32.96%)d1.44(39.53%) 0.000290737 - 1.573317618 Hartree
122 RY(9)C4 s(14.57%)p3.80(55.38%)d2.06(30.05%) 0.000244776 - 2.093343004 Hartree
123 RY(10)C4 s(11.36%)p2.12(24.05%)d5.69(64.60%) 0.000096385 - 2.533978775 Hartree
124 RY(11)C4 s(3.81%)p2.85(10.88%)d22.38(85.31%) 0.000061621 - 2.234300452 Hartree
125 RY(12)C4 s(1.74%)p14.36(25.04%)d41.97(73.21%) 0.000044118 - 1.965626860 Hartree
126 RY(13)C4 s(2.15%)p13.30(28.64%)d32.14(69.20%) 0.000020761 - 1.996181835 Hartree
127 RY(14)C4 s(7.36%)p4.30(31.63%)d8.28(61.00%) 0.000015147 - 2.699660494 Hartree
128 RY(15)C4 s(12.00%)p2.37(28.38%)d4.97(59.62%) 0.000009027 - 3.176069184 Hartree
129 RY(16)C4 s(9.85%)p4.00(39.44%)d5.15(50.71%) 0.000003302 - 2.480841923 Hartree
130 RY(17)C4 s(7.70%)p5.55(42.68%)d6.45(49.62%) 0.000001901 - 2.615383732 Hartree
131 RY(18)C4 s(3.04%)p13.85(42.10%)d18.06(54.87%) 0.000000000 - 3.061475392 Hartree
132 RY(19)C4 s(71.44%)p0.24(16.80%)d0.16(11.76%) 0.000000043 - 3.006051373 Hartree
133 RY(20)C4 s(2.00%)p30.81(61.60%)d18.20(36.40%) 0.000000005 - 16.752837430 Hartree
134 RY(21)C4 s(26.49%)p1.67(44.21%)d1.11(29.30%) 0.000000313 - 2.383526512 Hartree
135 RY(22)C4 s(2.96%)p9.39(27.81%)d23.37(69.22%) 0.000000128 - 5.105569292 Hartree
136 RY(1)C5 s(4.03%)p22.40(90.21%)d1.43(5.76%) 0.000000707 - 2.221173202 Hartree
137 RY(2)C5 s(14.37%)p5.22(74.98%)d0.74(10.65%) 0.004222294 - 0.895149676 Hartree
138 RY(3)C5 s(0.33%)p99.99(68.50%)d95.64(31.18%) 0.002651633 - 1.007280217 Hartree
139 RY(4)C5 s(31.74%)p0.72(23.01%)d1.43(45.25%) 0.000714146 - 1.384071415 Hartree
140 RY(5)C5 s(2.60%)p8.66(22.53%)d28.78(74.87%) 0.000330202 - 1.877050811 Hartree
141 RY(6)C5 s(25.60%)p1.24(31.74%)d1.67(42.66%) 0.000260506 - 1.998967571 Hartree
142 RY(7)C5 s(26.46%)p1.47(38.92%)d1.31(34.63%) 0.000236452 - 2.037942241 Hartree
143 RY(8)C5 s(2.13%)p18.55(39.54%)d27.36(58.32%) 0.000151332 - 2.605305283 Hartree
144 RY(9)C5 s(7.43%)p7.92(58.85%)d4.54(33.72%) 0.000072037 - 1.853444484 Hartree
145 RY(10)C5 s(1.52%)p15.73(23.86%)d49.20(74.63%) 0.000066193 - 2.460754715 Hartree
146 RY(11)C5 s(21.46%)p1.16(24.97%)d2.50(53.57%) 0.000043684 - 1.810183608 Hartree
147 RY(12)C5 s(2.68%)p6.56(17.57%)d29.76(79.75%) 0.000027942 - 5.147900140 Hartree
148 RY(13)C5 s(10.45%)p2.03(21.23%)d6.53(68.31%) 0.000025783 - 1.846650639 Hartree
149 RY(14)C5 s(9.02%)p6.56(59.14%)d3.53(31.84%) 0.000010168 - 2.993793094 Hartree
150 RY(15)C5 s(24.43%)p2.38(58.16%)d0.71(17.41%) 0.000006278 - 3.387548045 Hartree
151 RY(16)C5 s(24.81%)p1.33(33.04%)d1.70(42.15%) 0.000002575 - 6.091701670 Hartree
152 RY(17)C5 s(14.80%)p1.93(28.50%)d3.83(56.69%) 0.000001331 - 7.023121789 Hartree
153 RY(18)C5 s(51.49%)p0.22(11.44%)d0.72(37.07%) 0.000000222 - 3.862265969 Hartree
154 RY(19)C5 s(0.36%)p59.24(21.12%)d99.99(78.52%) 0.000000039 - 2.087955909 Hartree
155 RY(20)C5 s(3.94%)p19.34(76.29%)d5.01(19.76%) 0.000000001 - 3.100659280 Hartree
156 RY(21)C5 s(9.12%)p4.86(44.38%)d5.10(46.50%) 0.000000076 - 1.831181149 Hartree
157 RY(22)C5 s(11.27%)p2.87(32.37%)d5.00(56.37%) 0.000000427 - 2.198290696 Hartree
158 RY(1)C6 s(1.92%)p48.71(93.56%)d2.35(4.52%) 0.000000011 - 4.829904919 Hartree
159 RY(2)C6 s(1.78%)p41.66(74.18%)d13.50(24.04%) 0.004148663 - 0.834273506 Hartree
160 RY(3)C6 s(4.44%)p18.60(82.52%)d2.94(13.04%) 0.001674536 - 1.207513524 Hartree
161 RY(4)C6 s(27.41%)p1.56(42.86%)d1.08(29.73%) 0.000650550 - 1.410797945 Hartree
162 RY(5)C6 s(12.84%)p2.01(25.87%)d4.77(61.29%) 0.000309069 - 1.560573255 Hartree
163 RY(6)C6 s(15.56%)p2.53(39.31%)d2.90(45.12%) 0.000210000 - 2.211921968 Hartree
164 RY(7)C6 s(14.79%)p2.08(30.77%)d3.68(54.44%) 0.000187285 - 2.149128124 Hartree
165 RY(8)C6 s(16.83%)p1.49(25.02%)d3.45(58.15%) 0.000091263 - 1.499730716 Hartree
166 RY(9)C6 s(10.24%)p5.28(54.07%)d3.49(35.69%) 0.000074668 - 1.619370439 Hartree
167 RY(10)C6 s(1.81%)p22.40(40.49%)d31.92(57.70%) 0.000034369 - 2.157724674 Hartree
168 RY(11)C6 s(1.57%)p10.91(17.10%)d51.91(81.33%) 0.000017349 - 2.531863439 Hartree
169 RY(12)C6 s(2.62%)p14.39(37.74%)d22.74(59.64%) 0.000015253 - 1.809780272 Hartree
170 RY(13)C6 s(10.89%)p5.87(63.87%)d2.32(25.24%) 0.000006318 - 1.726794200 Hartree
171 RY(14)C6 s(31.70%)p0.51(16.07%)d1.65(52.23%) 0.000003945 - 2.116510092 Hartree
172 RY(15)C6 s(2.57%)p17.55(45.12%)d20.35(52.31%) 0.000002689 - 2.689403447 Hartree
173 RY(16)C6 s(3.66%)p8.72(31.89%)d17.62(64.45%) 0.000002947 - 2.395618564 Hartree
174 RY(17)C6 s(16.92%)p1.80(30.52%)d3.11(52.56%) 0.000000003 - 3.469284431 Hartree
175 RY(18)C6 s(73.02%)p0.16(11.41%)d0.21(15.57%) 0.000000042 - 5.957817504 Hartree
176 RY(19)C6 s(15.75%)p2.79(43.96%)d2.56(40.29%) 0.000000001 - 15.545667022 Hartree
177 RY(20)C6 s(3.75%)p16.01(60.02%)d9.66(36.23%) 0.000000732 - 3.530276704 Hartree
178 RY(21)C6 s(28.06%)p0.91(25.64%)d1.65(46.30%) 0.000001139 - 2.070702871 Hartree
179 RY(22)C6 s(1.94%)p4.30(8.32%)d46.36(89.75%) 0.000000257 - 2.522597627 Hartree
180 RY(1)H7 s(98.93%)p0.01(1.07%) 0.000000143 - 3.109321229 Hartree
181 RY(2)H7 s(0.11%)p99.99(99.89%) 0.001269875 - 0.576515091 Hartree
182 RY(3)H7 s(24.37%)p3.10(75.63%) 0.000104687 - 2.012988324 Hartree
183 RY(4)H7 s(31.04%)p2.22(68.96%) 0.000063427 - 2.156146974 Hartree
184 RY(5)H7 s(45.62%)p1.19(54.38%) 0.000042967 - 2.602415382 Hartree
185 RY(1)H8 s(97.68%)p0.02(2.32%) 0.000014826 - 2.118859460 Hartree
186 RY(2)H8 s(1.43%)p68.89(98.57%) 0.000877857 - 0.498026890 Hartree
187 RY(3)H8 s(33.03%)p2.03(66.97%) 0.000107315 - 2.023010417 Hartree
188 RY(4)H8 s(2.09%)p46.92(97.91%) 0.000070097 - 2.249669329 Hartree
189 RY(5)H8 s(65.84%)p0.52(34.16%) 0.000026010 - 2.476130319 Hartree
190 RY(1)H9 s(99.07%)p0.01(0.93%) 0.000008645 - 2.228186506 Hartree
191 RY(2)H9 s(0.72%)p99.99(99.28%) 0.001182757 - 0.611672058 Hartree
192 RY(3)H9 s(30.64%)p2.26(69.36%) 0.000094206 - 2.035653676 Hartree
193 RY(4)H9 s(8.50%)p10.77(91.50%) 0.000073290 - 2.087772535 Hartree
194 RY(5)H9 s(61.15%)p0.64(38.85%) 0.000035675 - 2.678818709 Hartree
195 RY(1)H10 s(97.77%)p0.02(2.23%) 0.000014544 - 2.146574907 Hartree
196 RY(2)H10 s(57.99%)p0.72(42.01%) 0.000809248 - 0.578157983 Hartree
197 RY(3)H10 s(5.15%)p18.42(94.85%) 0.000107581 - 2.348473193 Hartree
198 RY(4)H10 s(2.16%)p45.39(97.84%) 0.000098703 - 2.061694069 Hartree
199 RY(5)H10 s(37.00%)p1.70(63.00%) 0.000031835 - 2.459930525 Hartree
200 RY(1)H11 s(98.95%)p0.01(1.05%) 0.000015455 - 2.115045164 Hartree
201 RY(2)H11 s(2.35%)p41.50(97.65%) 0.001788638 - 0.563985202 Hartree
202 RY(3)H11 s(1.11%)p88.94(98.89%) 0.000135648 - 2.085088929 Hartree
203 RY(4)H11 s(27.06%)p2.69(72.94%) 0.000097947 - 2.034400316 Hartree
204 RY(5)H11 s(70.62%)p0.42(29.38%) 0.000038028 - 2.801134567 Hartree
205 RY(1)C12 s(0.46%)p99.99(94.46%)d10.97(5.08%) 0.000021905 - 2.145645854 Hartree
206 RY(2)C12 s(3.30%)p26.38(87.15%)d2.89(9.55%) 0.002551773 - 0.732670010 Hartree
207 RY(3)C12 s(1.49%)p37.43(55.66%)d28.82(42.85%) 0.001727527 - 0.838006014 Hartree
208 RY(4)C12 s(43.22%)p0.58(25.13%)d0.73(31.65%) 0.000144972 - 2.093423734 Hartree
209 RY(5)C12 s(3.52%)p4.21(14.80%)d23.23(81.68%) 0.000111734 - 1.490904879 Hartree
210 RY(6)C12 s(1.18%)p44.59(52.66%)d39.09(46.16%) 0.000085926 - 1.482566296 Hartree
211 RY(7)C12 s(32.61%)p0.58(18.82%)d1.49(48.57%) 0.000055772 - 1.039439791 Hartree
212 RY(8)C12 s(1.64%)p4.33(7.10%)d55.69(91.26%) 0.000044389 - 1.367336100 Hartree
213 RY(9)C12 s(18.34%)p2.30(42.13%)d2.15(39.53%) 0.000022437 - 1.270922406 Hartree
214 RY(10)C12 s(10.43%)p4.08(42.56%)d4.51(47.00%) 0.000009971 - 1.577989882 Hartree
215 RY(11)C12 s(40.82%)p0.68(27.90%)d0.77(31.28%) 0.000005289 - 1.647812519 Hartree
216 RY(12)C12 s(8.17%)p5.70(46.57%)d5.54(45.26%) 0.000002560 - 5.531475074 Hartree
217 RY(13)C12 s(33.50%)p1.00(33.43%)d0.99(33.07%) 0.000000010 - 4.712132808 Hartree
218 RY(14)C12 s(7.08%)p6.24(44.19%)d6.88(48.73%) 0.000000297 - 2.534061159 Hartree
219 RY(15)C12 s(4.09%)p10.24(41.89%)d13.20(54.02%) 0.000000397 - 2.817458692 Hartree
220 RY(16)C12 s(7.41%)p6.89(51.02%)d5.61(41.57%) 0.000000003 - 3.771737651 Hartree
221 RY(17)C12 s(18.96%)p2.33(44.19%)d1.94(36.85%) 0.000000636 - 1.880984227 Hartree
222 RY(18)C12 s(18.71%)p0.94(17.61%)d3.40(63.68%) 0.000001086 - 2.909523978 Hartree
223 RY(19)C12 s(34.77%)p0.97(33.83%)d0.90(31.40%) 0.000002032 - 5.223669827 Hartree
224 RY(20)C12 s(6.74%)p7.50(50.56%)d6.34(42.70%) 0.000000105 - 10.414541556 Hartree
225 RY(21)C12 s(2.28%)p24.84(56.62%)d18.03(41.10%) 0.000000155 - 2.612970566 Hartree
226 RY(22)C12 s(1.31%)p9.25(12.11%)d66.13(86.58%) 0.000000000 - 2.899007550 Hartree
227 RY(1)H13 s(97.57%)p0.02(2.43%) 0.000000013 - 3.085539581 Hartree
228 RY(2)H13 s(52.59%)p0.90(47.41%) 0.000638788 - 0.546518772 Hartree
229 RY(3)H13 s(10.37%)p8.64(89.63%) 0.000086287 - 2.189244391 Hartree
230 RY(4)H13 s(15.38%)p5.50(84.62%) 0.000055804 - 2.094240035 Hartree
231 RY(5)H13 s(24.14%)p3.14(75.86%) 0.000030314 - 2.235615052 Hartree
232 RY(1)H14 s(96.79%)p0.03(3.21%) 0.000014160 - 2.185888555 Hartree
233 RY(2)H14 s(36.22%)p1.76(63.78%) 0.000590315 - 0.516610514 Hartree
234 RY(3)H14 s(7.56%)p12.23(92.44%) 0.000079788 - 2.095123970 Hartree
235 RY(4)H14 s(16.48%)p5.07(83.52%) 0.000049373 - 2.004367897 Hartree
236 RY(5)H14 s(42.99%)p1.33(57.01%) 0.000023298 - 2.504077279 Hartree
237 RY(1)H15 s(98.41%)p0.02(1.59%) 0.000012123 - 2.123514686 Hartree
238 RY(2)H15 s(46.12%)p1.17(53.88%) 0.000890069 - 0.587347500 Hartree
239 RY(3)H15 s(3.41%)p28.35(96.59%) 0.000086894 - 2.123664323 Hartree
240 RY(4)H15 s(25.69%)p2.89(74.31%) 0.000049474 - 1.965434462 Hartree
241 RY(5)H15 s(26.43%)p2.78(73.57%) 0.000040248 - 2.393053729 Hartree
242 RY(1)H16 s(96.43%)p0.04(3.57%) 0.000014132 - 2.180349952 Hartree
243 RY(2)H16 s(27.06%)p2.70(72.94%) 0.000792578 - 0.706234090 Hartree
244 RY(3)H16 s(5.56%)p16.99(94.44%) 0.000122219 - 2.263003860 Hartree
245 RY(4)H16 s(6.90%)p13.50(93.10%) 0.000082378 - 2.359219168 Hartree
246 RY(5)H16 s(64.11%)p0.56(35.89%) 0.000039300 - 2.014089312 Hartree
247 RY(1)H17 s(98.22%)p0.02(1.78%) 0.000020487 - 2.032627782 Hartree
248 RY(2)H17 s(9.61%)p9.40(90.39%) 0.001246295 - 0.841788665 Hartree
249 RY(3)H17 s(0.67%)p99.99(99.33%) 0.000155331 - 2.034918402 Hartree
250 RY(4)H17 s(14.58%)p5.86(85.42%) 0.000080115 - 2.141524910 Hartree
251 RY(5)H17 s(76.99%)p0.30(23.01%) 0.000061824 - 2.326721533 Hartree
252 RY(1)H18 s(98.30%)p0.02(1.70%) 0.000020117 - 1.963757369 Hartree
253 RY(2)H18 s(64.83%)p0.54(35.17%) 0.000509702 - 0.905305544 Hartree
254 RY(3)H18 s(0.14%)p99.99(99.86%) 0.000266645 - 2.369266056 Hartree
255 RY(4)H18 s(1.76%)p55.75(98.24%) 0.000079480 - 2.025559076 Hartree
256 RY(5)H18 s(35.08%)p1.85(64.92%) 0.000019095 - 1.778655035 Hartree
257 RY(1)H19 s(97.71%)p0.02(2.29%) 0.000008680 - 2.019724611 Hartree
258 RY(2)H19 s(8.96%)p10.16(91.04%) 0.000970155 - 0.809920446 Hartree
259 RY(3)H19 s(1.83%)p53.55(98.17%) 0.000153102 - 1.950222532 Hartree
260 RY(4)H19 s(5.88%)p16.00(94.12%) 0.000073934 - 1.993412573 Hartree
261 RY(5)H19 s(85.68%)p0.17(14.32%) 0.000054677 - 2.491848701 Hartree
262 RY(1)H20 s(95.13%)p0.05(4.87%) 0.000022733 - 1.961421406 Hartree
263 RY(2)H20 s(24.93%)p3.01(75.07%) 0.000777608 - 0.639076388 Hartree
264 RY(3)H20 s(14.03%)p6.13(85.97%) 0.000118490 - 2.217695530 Hartree
265 RY(4)H20 s(0.03%)p99.99(99.97%) 0.000076464 - 2.384951223 Hartree
266 RY(5)H20 s(65.94%)p0.52(34.06%) 0.000041088 - 1.999072345 Hartree
267 0.000012315 - 2.048162400 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999985231 - -10.229072510 Hartree
2 CR(1)C2 2 1.999988158 - -10.319123534 Hartree
3 CR(1)C3 3 1.999984909 - -10.227091194 Hartree
4 CR(1)C4 4 1.999986328 - -10.200518055 Hartree
5 CR(1)C5 5 1.999985679 - -10.182540478 Hartree
6 CR(1)C6 6 1.999985592 - -10.192809947 Hartree
7 CR(1)C12 7 1.999985881 - -10.168898407 Hartree
8 BD(1)C1-C2 8, 9 1.986656604 - -0.661376496 Hartree
9 BD(1)C1-C6 10, 11 1.982041484 - -0.564656261 Hartree
10 BD(1)C1-H19 12, 13 1.852861319 - -0.498834958 Hartree
11 BD(1)C1-H20 14, 15 1.925558778 - -0.509086546 Hartree
12 BD(1)C2-C3 16, 17 1.986358396 - -0.660298611 Hartree
13 BD(1)C2-H18 18, 19 1.981436642 - -0.566735796 Hartree
14 BD(1)C3-C4 20, 21 1.976036735 - -0.558077569 Hartree
15 BD(1)C3-H16 22, 23 1.926672539 - -0.507514088 Hartree
16 BD(1)C3-H17 24, 25 1.857986810 - -0.498774390 Hartree
17 BD(1)C4-C5 26, 27 1.977674585 - -0.532930924 Hartree
18 BD(1)C4-H11 28, 29 1.964746933 - -0.468526421 Hartree
19 BD(1)C4-C12 30, 31 1.981302895 - -0.535115326 Hartree
20 BD(1)C5-C6 32, 33 1.982604855 - -0.537294778 Hartree
21 BD(1)C5-H9 34, 35 1.978339197 - -0.471112560 Hartree
22 BD(1)C5-H10 36, 37 1.977405725 - -0.469683875 Hartree
23 BD(1)C6-H7 38, 39 1.974769858 - -0.476812670 Hartree
24 BD(1)C6-H8 40, 41 1.978954414 - -0.478117185 Hartree
25 BD(1)C12-H13 42, 43 1.987645137 - -0.470290878 Hartree
26 BD(1)C12-H14 44, 45 1.988470689 - -0.471264522 Hartree
27 BD(1)C12-H15 46, 47 1.988332458 - -0.471606730 Hartree
28 LV(1)C2 46, 47 0.398307300 - -0.179454664 Hartree
29 BD*(1)C1-C2 0.015607431 - 0.420577836 Hartree
30 BD*(1)C1-C6 0.016407822 - 0.353503486 Hartree
31 BD*(1)C1-H19 0.012506743 - 0.309481041 Hartree
32 BD*(1)C1-H20 0.013020827 - 0.350742782 Hartree
33 BD*(1)C2-C3 0.014585797 - 0.422657041 Hartree
34 BD*(1)C2-H18 0.013080319 - 0.382231179 Hartree
35 BD*(1)C3-C4 0.025085303 - 0.350717228 Hartree
36 BD*(1)C3-H16 0.013299647 - 0.351991778 Hartree
37 BD*(1)C3-H17 0.014573586 - 0.309366483 Hartree
38 BD*(1)C4-C5 0.019609255 - 0.370851749 Hartree
39 BD*(1)C4-H11 0.023210808 - 0.386314605 Hartree
40 BD*(1)C4-C12 0.010382892 - 0.375527117 Hartree
41 BD*(1)C5-C6 0.010413429 - 0.373749993 Hartree
42 BD*(1)C5-H9 0.016427919 - 0.389114235 Hartree
43 BD*(1)C5-H10 0.011515547 - 0.402729630 Hartree
44 BD*(1)C6-H7 0.013801766 - 0.386692995 Hartree
45 BD*(1)C6-H8 0.009855612 - 0.395483123 Hartree
46 BD*(1)C12-H13 0.005107526 - 0.401946329 Hartree
47 BD*(1)C12-H14 0.005118198 - 0.400639062 Hartree
48 BD*(1)C12-H15 0.008285739 - 0.394611867 Hartree
49 RY(1)C1 48 0.004838836 - 0.807083541 Hartree
50 RY(2)C1 49 0.001580706 - 0.981291873 Hartree
51 RY(3)C1 50 0.000807568 - 1.547140682 Hartree
52 RY(4)C1 51 0.000559701 - 1.353519186 Hartree
53 RY(5)C1 52 0.000373061 - 1.099073953 Hartree
54 RY(6)C1 53 0.000176362 - 4.245042521 Hartree
55 RY(7)C1 54 0.000139701 - 1.756171929 Hartree
56 RY(8)C1 55 0.000050763 - 2.049534526 Hartree
57 RY(9)C1 56 0.000045096 - 2.540332047 Hartree
58 RY(10)C1 57 0.000024256 - 1.842829330 Hartree
59 RY(11)C1 58 0.000018180 - 1.810177434 Hartree
60 RY(12)C1 59 0.000008318 - 1.832441445 Hartree
61 RY(13)C1 60 0.000005252 - 2.264701757 Hartree
62 RY(14)C1 61 0.000001565 - 2.157492299 Hartree
63 RY(15)C1 62 0.000002124 - 1.594627458 Hartree
64 RY(16)C1 63 0.000000045 - 7.247796188 Hartree
65 RY(17)C1 64 0.000000261 - 3.027495418 Hartree
66 RY(18)C1 65 0.000000000 - 5.457946300 Hartree
67 RY(19)C1 66 0.000000563 - 4.647845286 Hartree
68 RY(20)C1 67 0.000000083 - 6.306430808 Hartree
69 RY(21)C1 68 0.000000069 - 5.551163378 Hartree
70 RY(22)C1 69 0.000000002 - 3.219654975 Hartree
71 RY(1)C2 70 0.003868623 - 0.953387302 Hartree
72 RY(2)C2 71 0.001147644 - 1.060109419 Hartree
73 RY(3)C2 72 0.000656865 - 1.821088341 Hartree
74 RY(4)C2 73 0.000440328 - 2.354877281 Hartree
75 RY(5)C2 74 0.000277666 - 2.015486318 Hartree
76 RY(6)C2 75 0.000259905 - 1.890497273 Hartree
77 RY(7)C2 76 0.000165437 - 1.898095827 Hartree
78 RY(8)C2 77 0.000066567 - 1.810955709 Hartree
79 RY(9)C2 78 0.000032709 - 1.811238028 Hartree
80 RY(10)C2 79 0.000024492 - 1.917596294 Hartree
81 RY(11)C2 80 0.000019097 - 2.003043680 Hartree
82 RY(12)C2 81 0.000012983 - 2.867487358 Hartree
83 RY(13)C2 82 0.000009333 - 1.661101184 Hartree
84 RY(14)C2 83 0.000003367 - 2.679477725 Hartree
85 RY(15)C2 84 0.000002255 - 1.854589313 Hartree
86 RY(16)C2 85 0.000000130 - 3.373142539 Hartree
87 RY(17)C2 86 0.000000020 - 3.326369906 Hartree
88 RY(18)C2 87 0.000000002 - 5.648008051 Hartree
89 RY(19)C2 88 0.000000009 - 8.809891666 Hartree
90 RY(20)C2 89 0.000000416 - 3.297792646 Hartree
91 RY(21)C2 90 0.000001405 - 3.309819620 Hartree
92 RY(22)C2 91 0.000000036 - 4.101981415 Hartree
93 RY(1)C3 92 0.005327992 - 0.791748580 Hartree
94 RY(2)C3 93 0.002500844 - 1.005445504 Hartree
95 RY(3)C3 94 0.001551942 - 1.070079283 Hartree
96 RY(4)C3 95 0.000670483 - 1.557992269 Hartree
97 RY(5)C3 96 0.000404546 - 2.125648213 Hartree
98 RY(6)C3 97 0.000229205 - 3.418797441 Hartree
99 RY(7)C3 98 0.000144915 - 2.643211769 Hartree
100 RY(8)C3 99 0.000101086 - 1.877905317 Hartree
101 RY(9)C3 100 0.000072756 - 1.889000031 Hartree
102 RY(10)C3 101 0.000046342 - 2.979736560 Hartree
103 RY(11)C3 102 0.000031526 - 1.782944677 Hartree
104 RY(12)C3 103 0.000021944 - 1.637529316 Hartree
105 RY(13)C3 104 0.000009905 - 4.586096721 Hartree
106 RY(14)C3 105 0.000004172 - 3.614404512 Hartree
107 RY(15)C3 106 0.000002656 - 2.055373356 Hartree
108 RY(16)C3 107 0.000000006 - 6.081530102 Hartree
109 RY(17)C3 108 0.000000982 - 5.229001007 Hartree
110 RY(18)C3 109 0.000000310 - 3.130086746 Hartree
111 RY(19)C3 110 0.000000001 - 4.242348792 Hartree
112 RY(20)C3 111 0.000000216 - 2.653089475 Hartree
113 RY(21)C3 112 0.000000061 - 2.658223293 Hartree
114 RY(22)C3 113 0.000000014 - 4.223405078 Hartree
115 RY(1)C4 114 0.004741337 - 0.932567893 Hartree
116 RY(2)C4 115 0.002465230 - 1.025945323 Hartree
117 RY(3)C4 116 0.001158348 - 1.381889512 Hartree
118 RY(4)C4 117 0.000690243 - 1.883588785 Hartree
119 RY(5)C4 118 0.000484995 - 2.747845424 Hartree
120 RY(6)C4 119 0.000347189 - 2.199766946 Hartree
121 RY(7)C4 120 0.000290737 - 1.573317618 Hartree
122 RY(8)C4 121 0.000244776 - 2.093343004 Hartree
123 RY(9)C4 122 0.000096385 - 2.533978775 Hartree
124 RY(10)C4 123 0.000061621 - 2.234300452 Hartree
125 RY(11)C4 124 0.000044118 - 1.965626860 Hartree
126 RY(12)C4 125 0.000020761 - 1.996181835 Hartree
127 RY(13)C4 126 0.000015147 - 2.699660494 Hartree
128 RY(14)C4 127 0.000009027 - 3.176069184 Hartree
129 RY(15)C4 128 0.000003302 - 2.480841923 Hartree
130 RY(16)C4 129 0.000001901 - 2.615383732 Hartree
131 RY(17)C4 130 0.000000000 - 3.061475392 Hartree
132 RY(18)C4 131 0.000000043 - 3.006051373 Hartree
133 RY(19)C4 132 0.000000005 - 16.752837430 Hartree
134 RY(20)C4 133 0.000000313 - 2.383526512 Hartree
135 RY(21)C4 134 0.000000128 - 5.105569292 Hartree
136 RY(22)C4 135 0.000000707 - 2.221173202 Hartree
137 RY(1)C5 136 0.004222294 - 0.895149676 Hartree
138 RY(2)C5 137 0.002651633 - 1.007280217 Hartree
139 RY(3)C5 138 0.000714146 - 1.384071415 Hartree
140 RY(4)C5 139 0.000330202 - 1.877050811 Hartree
141 RY(5)C5 140 0.000260506 - 1.998967571 Hartree
142 RY(6)C5 141 0.000236452 - 2.037942241 Hartree
143 RY(7)C5 142 0.000151332 - 2.605305283 Hartree
144 RY(8)C5 143 0.000072037 - 1.853444484 Hartree
145 RY(9)C5 144 0.000066193 - 2.460754715 Hartree
146 RY(10)C5 145 0.000043684 - 1.810183608 Hartree
147 RY(11)C5 146 0.000027942 - 5.147900140 Hartree
148 RY(12)C5 147 0.000025783 - 1.846650639 Hartree
149 RY(13)C5 148 0.000010168 - 2.993793094 Hartree
150 RY(14)C5 149 0.000006278 - 3.387548045 Hartree
151 RY(15)C5 150 0.000002575 - 6.091701670 Hartree
152 RY(16)C5 151 0.000001331 - 7.023121789 Hartree
153 RY(17)C5 152 0.000000222 - 3.862265969 Hartree
154 RY(18)C5 153 0.000000039 - 2.087955909 Hartree
155 RY(19)C5 154 0.000000001 - 3.100659280 Hartree
156 RY(20)C5 155 0.000000076 - 1.831181149 Hartree
157 RY(21)C5 156 0.000000427 - 2.198290696 Hartree
158 RY(22)C5 157 0.000000011 - 4.829904919 Hartree
159 RY(1)C6 158 0.004148663 - 0.834273506 Hartree
160 RY(2)C6 159 0.001674536 - 1.207513524 Hartree
161 RY(3)C6 160 0.000650550 - 1.410797945 Hartree
162 RY(4)C6 161 0.000309069 - 1.560573255 Hartree
163 RY(5)C6 162 0.000210000 - 2.211921968 Hartree
164 RY(6)C6 163 0.000187285 - 2.149128124 Hartree
165 RY(7)C6 164 0.000091263 - 1.499730716 Hartree
166 RY(8)C6 165 0.000074668 - 1.619370439 Hartree
167 RY(9)C6 166 0.000034369 - 2.157724674 Hartree
168 RY(10)C6 167 0.000017349 - 2.531863439 Hartree
169 RY(11)C6 168 0.000015253 - 1.809780272 Hartree
170 RY(12)C6 169 0.000006318 - 1.726794200 Hartree
171 RY(13)C6 170 0.000003945 - 2.116510092 Hartree
172 RY(14)C6 171 0.000002689 - 2.689403447 Hartree
173 RY(15)C6 172 0.000002947 - 2.395618564 Hartree
174 RY(16)C6 173 0.000000003 - 3.469284431 Hartree
175 RY(17)C6 174 0.000000042 - 5.957817504 Hartree
176 RY(18)C6 175 0.000000001 - 15.545667022 Hartree
177 RY(19)C6 176 0.000000732 - 3.530276704 Hartree
178 RY(20)C6 177 0.000001139 - 2.070702871 Hartree
179 RY(21)C6 178 0.000000257 - 2.522597627 Hartree
180 RY(22)C6 179 0.000000143 - 3.109321229 Hartree
181 RY(1)H7 180 0.001269875 - 0.576515091 Hartree
182 RY(2)H7 181 0.000104687 - 2.012988324 Hartree
183 RY(3)H7 182 0.000063427 - 2.156146974 Hartree
184 RY(4)H7 183 0.000042967 - 2.602415382 Hartree
185 RY(5)H7 184 0.000014826 - 2.118859460 Hartree
186 RY(1)H8 185 0.000877857 - 0.498026890 Hartree
187 RY(2)H8 186 0.000107315 - 2.023010417 Hartree
188 RY(3)H8 187 0.000070097 - 2.249669329 Hartree
189 RY(4)H8 188 0.000026010 - 2.476130319 Hartree
190 RY(5)H8 189 0.000008645 - 2.228186506 Hartree
191 RY(1)H9 190 0.001182757 - 0.611672058 Hartree
192 RY(2)H9 191 0.000094206 - 2.035653676 Hartree
193 RY(3)H9 192 0.000073290 - 2.087772535 Hartree
194 RY(4)H9 193 0.000035675 - 2.678818709 Hartree
195 RY(5)H9 194 0.000014544 - 2.146574907 Hartree
196 RY(1)H10 195 0.000809248 - 0.578157983 Hartree
197 RY(2)H10 196 0.000107581 - 2.348473193 Hartree
198 RY(3)H10 197 0.000098703 - 2.061694069 Hartree
199 RY(4)H10 198 0.000031835 - 2.459930525 Hartree
200 RY(5)H10 199 0.000015455 - 2.115045164 Hartree
201 RY(1)H11 200 0.001788638 - 0.563985202 Hartree
202 RY(2)H11 201 0.000135648 - 2.085088929 Hartree
203 RY(3)H11 202 0.000097947 - 2.034400316 Hartree
204 RY(4)H11 203 0.000038028 - 2.801134567 Hartree
205 RY(5)H11 204 0.000021905 - 2.145645854 Hartree
206 RY(1)C12 205 0.002551773 - 0.732670010 Hartree
207 RY(2)C12 206 0.001727527 - 0.838006014 Hartree
208 RY(3)C12 207 0.000144972 - 2.093423734 Hartree
209 RY(4)C12 208 0.000111734 - 1.490904879 Hartree
210 RY(5)C12 209 0.000085926 - 1.482566296 Hartree
211 RY(6)C12 210 0.000055772 - 1.039439791 Hartree
212 RY(7)C12 211 0.000044389 - 1.367336100 Hartree
213 RY(8)C12 212 0.000022437 - 1.270922406 Hartree
214 RY(9)C12 213 0.000009971 - 1.577989882 Hartree
215 RY(10)C12 214 0.000005289 - 1.647812519 Hartree
216 RY(11)C12 215 0.000002560 - 5.531475074 Hartree
217 RY(12)C12 216 0.000000010 - 4.712132808 Hartree
218 RY(13)C12 217 0.000000297 - 2.534061159 Hartree
219 RY(14)C12 218 0.000000397 - 2.817458692 Hartree
220 RY(15)C12 219 0.000000003 - 3.771737651 Hartree
221 RY(16)C12 220 0.000000636 - 1.880984227 Hartree
222 RY(17)C12 221 0.000001086 - 2.909523978 Hartree
223 RY(18)C12 222 0.000002032 - 5.223669827 Hartree
224 RY(19)C12 223 0.000000105 - 10.414541556 Hartree
225 RY(20)C12 224 0.000000155 - 2.612970566 Hartree
226 RY(21)C12 225 0.000000000 - 2.899007550 Hartree
227 RY(22)C12 226 0.000000013 - 3.085539581 Hartree
228 RY(1)H13 227 0.000638788 - 0.546518772 Hartree
229 RY(2)H13 228 0.000086287 - 2.189244391 Hartree
230 RY(3)H13 229 0.000055804 - 2.094240035 Hartree
231 RY(4)H13 230 0.000030314 - 2.235615052 Hartree
232 RY(5)H13 231 0.000014160 - 2.185888555 Hartree
233 RY(1)H14 232 0.000590315 - 0.516610514 Hartree
234 RY(2)H14 233 0.000079788 - 2.095123970 Hartree
235 RY(3)H14 234 0.000049373 - 2.004367897 Hartree
236 RY(4)H14 235 0.000023298 - 2.504077279 Hartree
237 RY(5)H14 236 0.000012123 - 2.123514686 Hartree
238 RY(1)H15 237 0.000890069 - 0.587347500 Hartree
239 RY(2)H15 238 0.000086894 - 2.123664323 Hartree
240 RY(3)H15 239 0.000049474 - 1.965434462 Hartree
241 RY(4)H15 240 0.000040248 - 2.393053729 Hartree
242 RY(5)H15 241 0.000014132 - 2.180349952 Hartree
243 RY(1)H16 242 0.000792578 - 0.706234090 Hartree
244 RY(2)H16 243 0.000122219 - 2.263003860 Hartree
245 RY(3)H16 244 0.000082378 - 2.359219168 Hartree
246 RY(4)H16 245 0.000039300 - 2.014089312 Hartree
247 RY(5)H16 246 0.000020487 - 2.032627782 Hartree
248 RY(1)H17 247 0.001246295 - 0.841788665 Hartree
249 RY(2)H17 248 0.000155331 - 2.034918402 Hartree
250 RY(3)H17 249 0.000080115 - 2.141524910 Hartree
251 RY(4)H17 250 0.000061824 - 2.326721533 Hartree
252 RY(5)H17 251 0.000020117 - 1.963757369 Hartree
253 RY(1)H18 252 0.000509702 - 0.905305544 Hartree
254 RY(2)H18 253 0.000266645 - 2.369266056 Hartree
255 RY(3)H18 254 0.000079480 - 2.025559076 Hartree
256 RY(4)H18 255 0.000019095 - 1.778655035 Hartree
257 RY(5)H18 256 0.000008680 - 2.019724611 Hartree
258 RY(1)H19 257 0.000970155 - 0.809920446 Hartree
259 RY(2)H19 258 0.000153102 - 1.950222532 Hartree
260 RY(3)H19 259 0.000073934 - 1.993412573 Hartree
261 RY(4)H19 260 0.000054677 - 2.491848701 Hartree
262 RY(5)H19 261 0.000022733 - 1.961421406 Hartree
263 RY(1)H20 262 0.000777608 - 0.639076388 Hartree
264 RY(2)H20 263 0.000118490 - 2.217695530 Hartree
265 RY(3)H20 264 0.000076464 - 2.384951223 Hartree
266 RY(4)H20 265 0.000041088 - 1.999072345 Hartree
267 RY(5)H20 266 0.000012315 - 2.048162400 Hartree

Quote

THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA