WebMO Job Summary

557457: C7H13(+1) 1-methylcyclohexylium Cs, 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 -274.456596745 Hartree
Dipole Moment 4.0020 Debye
Server batch (570520)
CPU time 662.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.3008775 0.14346183118
b 2.2480426 0.07498662958
c 1.6001186 0.05337421130

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -10.31813 Ha
2 - 2 - -10.22046 Ha
3 - 2 - -10.22044 Ha
4 - 2 - -10.21451 Ha
5 - 2 - -10.19089 Ha
6 - 2 - -10.19089 Ha
7 - 2 - -10.18155 Ha
8 - 2 - -0.91006 Ha
9 - 2 - -0.81824 Ha
10 - 2 - -0.79605 Ha
11 - 2 - -0.7383 Ha
12 - 2 - -0.66986 Ha
13 - 2 - -0.62547 Ha
14 - 2 - -0.56539 Ha
15 - 2 - -0.52379 Ha
16 - 2 - -0.49563 Ha
17 - 2 - -0.4922 Ha
18 - 2 - -0.47102 Ha
19 - 2 - -0.46793 Ha
20 - 2 - -0.43531 Ha
21 - 2 - -0.43127 Ha
22 - 2 - -0.42743 Ha
23 - 2 - -0.40968 Ha
24 - 2 - -0.37783 Ha
25 - 2 - -0.352 Ha
26 - 2 - -0.34931 Ha
27 - 2 - -0.34823 Ha
28 - 0 - -0.14288 Ha
29 - 0 - -0.00491 Ha
30 - 0 - 0.01401 Ha
31 - 0 - 0.02047 Ha
32 - 0 - 0.02265 Ha
33 - 0 - 0.03871 Ha
34 - 0 - 0.04295 Ha
35 - 0 - 0.04437 Ha
36 - 0 - 0.05465 Ha
37 - 0 - 0.05562 Ha
38 - 0 - 0.0646 Ha
39 - 0 - 0.0743 Ha
40 - 0 - 0.07926 Ha
41 - 0 - 0.09126 Ha
42 - 0 - 0.0915 Ha
43 - 0 - 0.09753 Ha
44 - 0 - 0.09786 Ha
45 - 0 - 0.11272 Ha
46 - 0 - 0.12452 Ha
47 - 0 - 0.12953 Ha
48 - 0 - 0.13121 Ha
49 - 0 - 0.13991 Ha
50 - 0 - 0.14563 Ha
51 - 0 - 0.15773 Ha
52 - 0 - 0.16229 Ha
53 - 0 - 0.1646 Ha
54 - 0 - 0.16541 Ha
55 - 0 - 0.17339 Ha
56 - 0 - 0.17616 Ha
57 - 0 - 0.18153 Ha
58 - 0 - 0.19766 Ha
59 - 0 - 0.20278 Ha
60 - 0 - 0.21013 Ha
61 - 0 - 0.2114 Ha
62 - 0 - 0.22081 Ha
63 - 0 - 0.22412 Ha
64 - 0 - 0.22979 Ha
65 - 0 - 0.23211 Ha
66 - 0 - 0.23964 Ha
67 - 0 - 0.2462 Ha
68 - 0 - 0.25425 Ha
69 - 0 - 0.25751 Ha
70 - 0 - 0.26878 Ha
71 - 0 - 0.27029 Ha
72 - 0 - 0.29991 Ha
73 - 0 - 0.3013 Ha
74 - 0 - 0.302 Ha
75 - 0 - 0.31367 Ha
76 - 0 - 0.32345 Ha
77 - 0 - 0.36961 Ha
78 - 0 - 0.39578 Ha
79 - 0 - 0.41675 Ha
80 - 0 - 0.42279 Ha
81 - 0 - 0.42336 Ha
82 - 0 - 0.45346 Ha
83 - 0 - 0.45685 Ha
84 - 0 - 0.47162 Ha
85 - 0 - 0.48679 Ha
86 - 0 - 0.48842 Ha
87 - 0 - 0.49373 Ha
88 - 0 - 0.51463 Ha
89 - 0 - 0.52068 Ha
90 - 0 - 0.53817 Ha
91 - 0 - 0.54063 Ha
92 - 0 - 0.5544 Ha
93 - 0 - 0.55866 Ha
94 - 0 - 0.5787 Ha
95 - 0 - 0.58927 Ha
96 - 0 - 0.60032 Ha
97 - 0 - 0.60187 Ha
98 - 0 - 0.63493 Ha
99 - 0 - 0.63514 Ha
100 - 0 - 0.64173 Ha
101 - 0 - 0.64456 Ha
102 - 0 - 0.64563 Ha
103 - 0 - 0.65334 Ha
104 - 0 - 0.65409 Ha
105 - 0 - 0.6613 Ha
106 - 0 - 0.69895 Ha
107 - 0 - 0.70759 Ha
108 - 0 - 0.71352 Ha
109 - 0 - 0.72072 Ha
110 - 0 - 0.72367 Ha
111 - 0 - 0.72611 Ha
112 - 0 - 0.7689 Ha
113 - 0 - 0.76922 Ha
114 - 0 - 0.80008 Ha
115 - 0 - 0.83365 Ha
116 - 0 - 0.84325 Ha
117 - 0 - 0.86599 Ha
118 - 0 - 0.87975 Ha
119 - 0 - 0.89513 Ha
120 - 0 - 0.89552 Ha
121 - 0 - 0.92918 Ha
122 - 0 - 0.95237 Ha
123 - 0 - 0.99216 Ha
124 - 0 - 1.00179 Ha
125 - 0 - 1.00701 Ha
126 - 0 - 1.05167 Ha
127 - 0 - 1.05389 Ha
128 - 0 - 1.07895 Ha
129 - 0 - 1.11466 Ha
130 - 0 - 1.14258 Ha
131 - 0 - 1.14385 Ha
132 - 0 - 1.182 Ha
133 - 0 - 1.21505 Ha
134 - 0 - 1.22772 Ha
135 - 0 - 1.23088 Ha
136 - 0 - 1.24691 Ha
137 - 0 - 1.25926 Ha
138 - 0 - 1.26381 Ha
139 - 0 - 1.27211 Ha
140 - 0 - 1.30156 Ha
141 - 0 - 1.30475 Ha
142 - 0 - 1.34292 Ha
143 - 0 - 1.35089 Ha
144 - 0 - 1.37483 Ha
145 - 0 - 1.37858 Ha
146 - 0 - 1.38703 Ha
147 - 0 - 1.40748 Ha
148 - 0 - 1.43716 Ha
149 - 0 - 1.48069 Ha
150 - 0 - 1.4975 Ha
151 - 0 - 1.49954 Ha
152 - 0 - 1.59124 Ha
153 - 0 - 1.59709 Ha
154 - 0 - 1.68826 Ha
155 - 0 - 1.7448 Ha
156 - 0 - 1.74559 Ha
157 - 0 - 1.76373 Ha
158 - 0 - 1.76568 Ha
159 - 0 - 1.81124 Ha
160 - 0 - 1.81597 Ha
161 - 0 - 1.84137 Ha
162 - 0 - 1.88143 Ha
163 - 0 - 1.89997 Ha
164 - 0 - 1.92084 Ha
165 - 0 - 1.96883 Ha
166 - 0 - 1.98541 Ha
167 - 0 - 2.04053 Ha
168 - 0 - 2.07875 Ha
169 - 0 - 2.13008 Ha
170 - 0 - 2.15275 Ha
171 - 0 - 2.15871 Ha
172 - 0 - 2.17108 Ha
173 - 0 - 2.17447 Ha
174 - 0 - 2.19843 Ha
175 - 0 - 2.19957 Ha
176 - 0 - 2.24623 Ha
177 - 0 - 2.2523 Ha
178 - 0 - 2.30652 Ha
179 - 0 - 2.3093 Ha
180 - 0 - 2.32185 Ha
181 - 0 - 2.32191 Ha
182 - 0 - 2.33458 Ha
183 - 0 - 2.35344 Ha
184 - 0 - 2.37341 Ha
185 - 0 - 2.43764 Ha
186 - 0 - 2.44268 Ha
187 - 0 - 2.47705 Ha
188 - 0 - 2.50314 Ha
189 - 0 - 2.54806 Ha
190 - 0 - 2.55957 Ha
191 - 0 - 2.56839 Ha
192 - 0 - 2.63197 Ha
193 - 0 - 2.66864 Ha
194 - 0 - 2.69816 Ha
195 - 0 - 2.71417 Ha
196 - 0 - 2.71457 Ha
197 - 0 - 2.76527 Ha
198 - 0 - 2.78681 Ha
199 - 0 - 2.78775 Ha
200 - 0 - 2.80971 Ha
201 - 0 - 2.81249 Ha
202 - 0 - 2.84588 Ha
203 - 0 - 2.8521 Ha
204 - 0 - 2.8534 Ha
205 - 0 - 2.88215 Ha
206 - 0 - 2.95377 Ha
207 - 0 - 3.01741 Ha
208 - 0 - 3.03783 Ha
209 - 0 - 3.12338 Ha
210 - 0 - 3.14314 Ha
211 - 0 - 3.16717 Ha
212 - 0 - 3.21196 Ha
213 - 0 - 3.23382 Ha
214 - 0 - 3.26163 Ha
215 - 0 - 3.26965 Ha
216 - 0 - 3.28292 Ha
217 - 0 - 3.31277 Ha
218 - 0 - 3.33997 Ha
219 - 0 - 3.36751 Ha
220 - 0 - 3.40996 Ha
221 - 0 - 3.43376 Ha
222 - 0 - 3.45862 Ha
223 - 0 - 3.46239 Ha
224 - 0 - 3.49044 Ha
225 - 0 - 3.49067 Ha
226 - 0 - 3.5036 Ha
227 - 0 - 3.51073 Ha
228 - 0 - 3.55952 Ha
229 - 0 - 3.56457 Ha
230 - 0 - 3.57261 Ha
231 - 0 - 3.57916 Ha
232 - 0 - 3.60991 Ha
233 - 0 - 3.62354 Ha
234 - 0 - 3.63885 Ha
235 - 0 - 3.65348 Ha
236 - 0 - 3.65967 Ha
237 - 0 - 3.69248 Ha
238 - 0 - 3.70672 Ha
239 - 0 - 3.71011 Ha
240 - 0 - 3.71761 Ha
241 - 0 - 3.74476 Ha
242 - 0 - 3.79239 Ha
243 - 0 - 3.83201 Ha
244 - 0 - 3.87636 Ha
245 - 0 - 3.98416 Ha
246 - 0 - 4.04666 Ha
247 - 0 - 4.06537 Ha
248 - 0 - 4.16846 Ha
249 - 0 - 4.17937 Ha
250 - 0 - 4.19671 Ha
251 - 0 - 4.22992 Ha
252 - 0 - 4.24067 Ha
253 - 0 - 4.26385 Ha
254 - 0 - 4.29252 Ha
255 - 0 - 4.38142 Ha
256 - 0 - 4.44441 Ha
257 - 0 - 4.52458 Ha
258 - 0 - 4.52757 Ha
259 - 0 - 4.69803 Ha
260 - 0 - 4.72323 Ha
261 - 0 - 23.68897 Ha
262 - 0 - 23.84062 Ha
263 - 0 - 23.91077 Ha
264 - 0 - 23.93737 Ha
265 - 0 - 24.04061 Ha
266 - 0 - 24.06697 Ha
267 - 0 - 24.10514 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.39269  
2 C -0.37771  
3 C -0.50601  
4 C 0.55266  
5 C -0.50601  
6 C -0.37771  
7 H 0.21275  
8 H 0.22480  
9 H 0.26532  
10 H 0.31383  
11 C -0.68011  
12 H 0.25867  
13 H 0.31067  
14 H 0.25867  
15 H 0.31383  
16 H 0.26532  
17 H 0.21275  
18 H 0.22480  
19 H 0.20433  
20 H 0.22184  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999985786 - -10.181458199 Hartree
2 C1 Val(2s) 1.028037318 - -0.162143753 Hartree
3 C1 Ryd(3s) 0.000814303 - 1.220420984 Hartree
4 C1 Ryd(4s) 0.000066179 - 2.436446880 Hartree
5 C1 Ryd(5s) 0.000001423 - 21.406688646 Hartree
6 C1 Val(2p) 1.151449032 - -0.091513726 Hartree
7 C1 Ryd(4p) 0.001479324 - 0.603407097 Hartree
8 C1 Ryd(3p) 0.000100653 - 0.290128751 Hartree
9 C1 Ryd(5p) 0.000049153 - 3.318596023 Hartree
10 C1 Val(2p) 1.184764182 - -0.098654821 Hartree
11 C1 Ryd(4p) 0.004521848 - 0.752270224 Hartree
12 C1 Ryd(3p) 0.000168466 - 0.391304919 Hartree
13 C1 Ryd(5p) 0.000038000 - 3.457900828 Hartree
14 C1 Val(2p) 1.013990487 - -0.063849021 Hartree
15 C1 Ryd(4p) 0.001416982 - 0.593106582 Hartree
16 C1 Ryd(3p) 0.000235797 - 0.456460064 Hartree
17 C1 Ryd(5p) 0.000102400 - 3.215323165 Hartree
18 C1 Ryd(3d) 0.001124476 - 1.590734470 Hartree
19 C1 Ryd(4d) 0.000207216 - 3.208892956 Hartree
20 C1 Ryd(3d) 0.000873639 - 1.660091332 Hartree
21 C1 Ryd(4d) 0.000126915 - 3.302006860 Hartree
22 C1 Ryd(3d) 0.000728036 - 1.638043108 Hartree
23 C1 Ryd(4d) 0.000123076 - 3.307162993 Hartree
24 C1 Ryd(3d) 0.001216431 - 1.770522808 Hartree
25 C1 Ryd(4d) 0.000066332 - 3.549186220 Hartree
26 C1 Ryd(3d) 0.000771684 - 1.745707734 Hartree
27 C1 Ryd(4d) 0.000229093 - 3.478930739 Hartree
28 C2 Cor(1s) 1.999985797 - -10.190794416 Hartree
29 C2 Val(2s) 1.028857853 - -0.169604641 Hartree
30 C2 Ryd(3s) 0.000755985 - 1.212345300 Hartree
31 C2 Ryd(4s) 0.000072574 - 2.322817444 Hartree
32 C2 Ryd(5s) 0.000001777 - 21.394486691 Hartree
33 C2 Val(2p) 1.190689465 - -0.101646867 Hartree
34 C2 Ryd(4p) 0.002714183 - 0.663609102 Hartree
35 C2 Ryd(3p) 0.000054951 - 0.302620736 Hartree
36 C2 Ryd(5p) 0.000039607 - 3.357347711 Hartree
37 C2 Val(2p) 1.004561764 - -0.076081216 Hartree
38 C2 Ryd(4p) 0.001562993 - 0.574541134 Hartree
39 C2 Ryd(3p) 0.000254956 - 0.365635842 Hartree
40 C2 Ryd(5p) 0.000098207 - 3.233313479 Hartree
41 C2 Val(2p) 1.138770556 - -0.095300771 Hartree
42 C2 Ryd(4p) 0.003736744 - 0.650517695 Hartree
43 C2 Ryd(3p) 0.000239096 - 0.388612863 Hartree
44 C2 Ryd(5p) 0.000049934 - 3.345163262 Hartree
45 C2 Ryd(3d) 0.000248685 - 1.619704023 Hartree
46 C2 Ryd(4d) 0.000206968 - 3.221538129 Hartree
47 C2 Ryd(3d) 0.001126815 - 1.670908007 Hartree
48 C2 Ryd(4d) 0.000120940 - 3.351120027 Hartree
49 C2 Ryd(3d) 0.000273104 - 1.640922174 Hartree
50 C2 Ryd(4d) 0.000345591 - 3.342067111 Hartree
51 C2 Ryd(3d) 0.001572540 - 1.714624999 Hartree
52 C2 Ryd(4d) 0.000047251 - 3.469287839 Hartree
53 C2 Ryd(3d) 0.001232569 - 1.696224664 Hartree
54 C2 Ryd(4d) 0.000084494 - 3.491720360 Hartree
55 C3 Cor(1s) 1.999984847 - -10.220336698 Hartree
56 C3 Val(2s) 1.036651440 - -0.196597933 Hartree
57 C3 Ryd(3s) 0.001076008 - 1.143657634 Hartree
58 C3 Ryd(4s) 0.000138827 - 6.893105734 Hartree
59 C3 Ryd(5s) 0.000004750 - 16.734810111 Hartree
60 C3 Val(2p) 1.196641927 - -0.153852026 Hartree
61 C3 Ryd(3p) 0.002850116 - 0.617299105 Hartree
62 C3 Ryd(4p) 0.000084857 - 0.571486368 Hartree
63 C3 Ryd(5p) 0.000025509 - 3.034174888 Hartree
64 C3 Val(2p) 1.113027296 - -0.118962109 Hartree
65 C3 Ryd(3p) 0.003962834 - 0.653103958 Hartree
66 C3 Ryd(4p) 0.000261876 - 0.836279562 Hartree
67 C3 Ryd(5p) 0.000087836 - 2.954612671 Hartree
68 C3 Val(2p) 1.140016871 - -0.136139655 Hartree
69 C3 Ryd(3p) 0.003357883 - 0.599782017 Hartree
70 C3 Ryd(4p) 0.000392833 - 0.683717902 Hartree
71 C3 Ryd(5p) 0.000042041 - 3.072278547 Hartree
72 C3 Ryd(3d) 0.001383802 - 1.433424328 Hartree
73 C3 Ryd(4d) 0.000143793 - 3.395900465 Hartree
74 C3 Ryd(3d) 0.000744268 - 1.439583301 Hartree
75 C3 Ryd(4d) 0.000085891 - 3.352550427 Hartree
76 C3 Ryd(3d) 0.001583414 - 1.587251852 Hartree
77 C3 Ryd(4d) 0.000227594 - 3.551553195 Hartree
78 C3 Ryd(3d) 0.001382314 - 1.571616629 Hartree
79 C3 Ryd(4d) 0.000069992 - 3.499642166 Hartree
80 C3 Ryd(3d) 0.001613494 - 1.599226512 Hartree
81 C3 Ryd(4d) 0.000168314 - 3.538982119 Hartree
82 C4 Cor(1s) 1.999989073 - -10.318048483 Hartree
83 C4 Val(2s) 0.962092246 - -0.204033220 Hartree
84 C4 Ryd(4s) 0.000936073 - 1.040400798 Hartree
85 C4 Ryd(3s) 0.000334330 - 0.956482514 Hartree
86 C4 Ryd(5s) 0.000001899 - 22.489156552 Hartree
87 C4 Val(2p) 0.495558986 - -0.156102402 Hartree
88 C4 Ryd(3p) 0.000646679 - 0.474034851 Hartree
89 C4 Ryd(4p) 0.000166761 - 0.859174418 Hartree
90 C4 Ryd(5p) 0.000009977 - 2.647505664 Hartree
91 C4 Val(2p) 0.968450012 - -0.102816198 Hartree
92 C4 Ryd(3p) 0.004169025 - 0.861644918 Hartree
93 C4 Ryd(4p) 0.000323576 - 1.279194590 Hartree
94 C4 Ryd(5p) 0.000050430 - 2.827599469 Hartree
95 C4 Val(2p) 1.007191972 - -0.075511753 Hartree
96 C4 Ryd(3p) 0.002914790 - 0.726986790 Hartree
97 C4 Ryd(4p) 0.000268006 - 1.094090350 Hartree
98 C4 Ryd(5p) 0.000017540 - 3.009893282 Hartree
99 C4 Ryd(3d) 0.000348672 - 2.276878104 Hartree
100 C4 Ryd(4d) 0.000190041 - 2.658465294 Hartree
101 C4 Ryd(3d) 0.000526244 - 2.242001087 Hartree
102 C4 Ryd(4d) 0.000068632 - 2.622841340 Hartree
103 C4 Ryd(3d) 0.000761141 - 2.304211272 Hartree
104 C4 Ryd(4d) 0.000302067 - 3.162360538 Hartree
105 C4 Ryd(3d) 0.000810150 - 2.303612398 Hartree
106 C4 Ryd(4d) 0.000154199 - 2.741153235 Hartree
107 C4 Ryd(3d) 0.000709263 - 2.368543668 Hartree
108 C4 Ryd(4d) 0.000347178 - 3.193396290 Hartree
109 C5 Cor(1s) 1.999984847 - -10.220336698 Hartree
110 C5 Val(2s) 1.036651440 - -0.196597933 Hartree
111 C5 Ryd(3s) 0.001076008 - 1.143657633 Hartree
112 C5 Ryd(4s) 0.000138827 - 6.893108065 Hartree
113 C5 Ryd(5s) 0.000004750 - 16.734808301 Hartree
114 C5 Val(2p) 1.196641927 - -0.153852026 Hartree
115 C5 Ryd(3p) 0.002850116 - 0.617299104 Hartree
116 C5 Ryd(4p) 0.000084857 - 0.571486363 Hartree
117 C5 Ryd(5p) 0.000025509 - 3.034174893 Hartree
118 C5 Val(2p) 1.113027296 - -0.118962109 Hartree
119 C5 Ryd(3p) 0.003962834 - 0.653103959 Hartree
120 C5 Ryd(4p) 0.000261876 - 0.836279495 Hartree
121 C5 Ryd(5p) 0.000087836 - 2.954612658 Hartree
122 C5 Val(2p) 1.140016871 - -0.136139655 Hartree
123 C5 Ryd(3p) 0.003357883 - 0.599782019 Hartree
124 C5 Ryd(4p) 0.000392833 - 0.683717910 Hartree
125 C5 Ryd(5p) 0.000042041 - 3.072278563 Hartree
126 C5 Ryd(3d) 0.001383802 - 1.433424328 Hartree
127 C5 Ryd(4d) 0.000143793 - 3.395900465 Hartree
128 C5 Ryd(3d) 0.000744268 - 1.439583301 Hartree
129 C5 Ryd(4d) 0.000085891 - 3.352550427 Hartree
130 C5 Ryd(3d) 0.001583414 - 1.587251852 Hartree
131 C5 Ryd(4d) 0.000227594 - 3.551553195 Hartree
132 C5 Ryd(3d) 0.001382314 - 1.571616629 Hartree
133 C5 Ryd(4d) 0.000069992 - 3.499642166 Hartree
134 C5 Ryd(3d) 0.001613494 - 1.599226512 Hartree
135 C5 Ryd(4d) 0.000168314 - 3.538982119 Hartree
136 C6 Cor(1s) 1.999985797 - -10.190794416 Hartree
137 C6 Val(2s) 1.028857853 - -0.169604640 Hartree
138 C6 Ryd(3s) 0.000755985 - 1.212345238 Hartree
139 C6 Ryd(4s) 0.000072574 - 2.322813142 Hartree
140 C6 Ryd(5s) 0.000001777 - 21.394486798 Hartree
141 C6 Val(2p) 1.190689465 - -0.101646867 Hartree
142 C6 Ryd(4p) 0.002714183 - 0.663609102 Hartree
143 C6 Ryd(3p) 0.000054951 - 0.302620734 Hartree
144 C6 Ryd(5p) 0.000039607 - 3.357347711 Hartree
145 C6 Val(2p) 1.004561764 - -0.076081216 Hartree
146 C6 Ryd(4p) 0.001562993 - 0.574541134 Hartree
147 C6 Ryd(3p) 0.000254956 - 0.365635844 Hartree
148 C6 Ryd(5p) 0.000098207 - 3.233313479 Hartree
149 C6 Val(2p) 1.138770556 - -0.095300771 Hartree
150 C6 Ryd(4p) 0.003736744 - 0.650517694 Hartree
151 C6 Ryd(3p) 0.000239096 - 0.388612856 Hartree
152 C6 Ryd(5p) 0.000049934 - 3.345163263 Hartree
153 C6 Ryd(3d) 0.000248685 - 1.619704023 Hartree
154 C6 Ryd(4d) 0.000206968 - 3.221538129 Hartree
155 C6 Ryd(3d) 0.001126815 - 1.670908007 Hartree
156 C6 Ryd(4d) 0.000120940 - 3.351120027 Hartree
157 C6 Ryd(3d) 0.000273104 - 1.640922174 Hartree
158 C6 Ryd(4d) 0.000345591 - 3.342067111 Hartree
159 C6 Ryd(3d) 0.001572540 - 1.714624999 Hartree
160 C6 Ryd(4d) 0.000047251 - 3.469287839 Hartree
161 C6 Ryd(3d) 0.001232569 - 1.696224664 Hartree
162 C6 Ryd(4d) 0.000084494 - 3.491720360 Hartree
163 H7 Val(1s) 0.785161510 - 0.044219600 Hartree
164 H7 Ryd(2s) 0.001271838 - 0.554891207 Hartree
165 H7 Ryd(3s) 0.000038895 - 2.345236812 Hartree
166 H7 Ryd(2p) 0.000550241 - 2.461999235 Hartree
167 H7 Ryd(2p) 0.000165577 - 2.082366255 Hartree
168 H7 Ryd(2p) 0.000066172 - 2.035325369 Hartree
169 H8 Val(1s) 0.773632095 - 0.051717844 Hartree
170 H8 Ryd(2s) 0.000776013 - 0.459535691 Hartree
171 H8 Ryd(3s) 0.000030475 - 2.421961122 Hartree
172 H8 Ryd(2p) 0.000152724 - 2.119167274 Hartree
173 H8 Ryd(2p) 0.000165555 - 2.086819533 Hartree
174 H8 Ryd(2p) 0.000440158 - 2.414125235 Hartree
175 H9 Val(1s) 0.732978333 - 0.034925277 Hartree
176 H9 Ryd(2s) 0.001020517 - 0.616901196 Hartree
177 H9 Ryd(3s) 0.000049327 - 2.259096027 Hartree
178 H9 Ryd(2p) 0.000153823 - 2.114110227 Hartree
179 H9 Ryd(2p) 0.000121088 - 2.092528678 Hartree
180 H9 Ryd(2p) 0.000357277 - 2.266030135 Hartree
181 H10 Val(1s) 0.684348609 - 0.009972948 Hartree
182 H10 Ryd(2s) 0.001072755 - 0.911210853 Hartree
183 H10 Ryd(3s) 0.000034646 - 2.004070552 Hartree
184 H10 Ryd(2p) 0.000452088 - 2.379407894 Hartree
185 H10 Ryd(2p) 0.000133682 - 2.051680306 Hartree
186 H10 Ryd(2p) 0.000132519 - 1.980551066 Hartree
187 C11 Cor(1s) 1.999985088 - -10.214370298 Hartree
188 C11 Val(2s) 1.103120622 - -0.221072796 Hartree
189 C11 Ryd(3s) 0.000851927 - 1.096567786 Hartree
190 C11 Ryd(5s) 0.000035278 - 12.509244147 Hartree
191 C11 Ryd(4s) 0.000006850 - 9.148699553 Hartree
192 C11 Val(2p) 1.183066209 - -0.158797351 Hartree
193 C11 Ryd(3p) 0.000440319 - 0.478906947 Hartree
194 C11 Ryd(4p) 0.000069421 - 1.100324717 Hartree
195 C11 Ryd(5p) 0.000019144 - 2.474983504 Hartree
196 C11 Val(2p) 1.119739956 - -0.139177718 Hartree
197 C11 Ryd(3p) 0.001230713 - 0.576178677 Hartree
198 C11 Ryd(4p) 0.000293270 - 1.408913881 Hartree
199 C11 Ryd(5p) 0.000041233 - 2.983091412 Hartree
200 C11 Val(2p) 1.257142115 - -0.149307143 Hartree
201 C11 Ryd(3p) 0.006710956 - 0.589516889 Hartree
202 C11 Ryd(4p) 0.000012488 - 1.338519318 Hartree
203 C11 Ryd(5p) 0.000006638 - 2.394667581 Hartree
204 C11 Ryd(3d) 0.001555694 - 1.407996317 Hartree
205 C11 Ryd(4d) 0.000045834 - 3.219111167 Hartree
206 C11 Ryd(3d) 0.000593805 - 1.333949342 Hartree
207 C11 Ryd(4d) 0.000038465 - 3.165966489 Hartree
208 C11 Ryd(3d) 0.000845067 - 1.539650223 Hartree
209 C11 Ryd(4d) 0.000202541 - 3.485003816 Hartree
210 C11 Ryd(3d) 0.001454080 - 1.548004540 Hartree
211 C11 Ryd(4d) 0.000032930 - 3.393055678 Hartree
212 C11 Ryd(3d) 0.002560716 - 1.597009291 Hartree
213 C11 Ryd(4d) 0.000007523 - 3.438528339 Hartree
214 H12 Val(1s) 0.739792116 - 0.028686417 Hartree
215 H12 Ryd(2s) 0.000986095 - 0.638167831 Hartree
216 H12 Ryd(3s) 0.000043551 - 2.124620193 Hartree
217 H12 Ryd(2p) 0.000043751 - 1.908640181 Hartree
218 H12 Ryd(2p) 0.000147309 - 2.080490516 Hartree
219 H12 Ryd(2p) 0.000313389 - 2.299168320 Hartree
220 H13 Val(1s) 0.687948810 - 0.010204307 Hartree
221 H13 Ryd(2s) 0.000801177 - 0.976229998 Hartree
222 H13 Ryd(3s) 0.000038786 - 1.835686436 Hartree
223 H13 Ryd(2p) 0.000429488 - 2.446005345 Hartree
224 H13 Ryd(2p) 0.000067435 - 1.916318275 Hartree
225 H13 Ryd(2p) 0.000047209 - 1.856099155 Hartree
226 H14 Val(1s) 0.739792116 - 0.028686417 Hartree
227 H14 Ryd(2s) 0.000986095 - 0.638167831 Hartree
228 H14 Ryd(3s) 0.000043551 - 2.124620193 Hartree
229 H14 Ryd(2p) 0.000043751 - 1.908640181 Hartree
230 H14 Ryd(2p) 0.000147309 - 2.080490516 Hartree
231 H14 Ryd(2p) 0.000313389 - 2.299168320 Hartree
232 H15 Val(1s) 0.684348609 - 0.009972948 Hartree
233 H15 Ryd(2s) 0.001072755 - 0.911210853 Hartree
234 H15 Ryd(3s) 0.000034646 - 2.004070552 Hartree
235 H15 Ryd(2p) 0.000452088 - 2.379407894 Hartree
236 H15 Ryd(2p) 0.000133682 - 2.051680306 Hartree
237 H15 Ryd(2p) 0.000132519 - 1.980551066 Hartree
238 H16 Val(1s) 0.732978333 - 0.034925277 Hartree
239 H16 Ryd(2s) 0.001020517 - 0.616901196 Hartree
240 H16 Ryd(3s) 0.000049327 - 2.259096027 Hartree
241 H16 Ryd(2p) 0.000153823 - 2.114110227 Hartree
242 H16 Ryd(2p) 0.000121088 - 2.092528678 Hartree
243 H16 Ryd(2p) 0.000357277 - 2.266030135 Hartree
244 H17 Val(1s) 0.785161510 - 0.044219600 Hartree
245 H17 Ryd(2s) 0.001271838 - 0.554891207 Hartree
246 H17 Ryd(3s) 0.000038895 - 2.345236813 Hartree
247 H17 Ryd(2p) 0.000550241 - 2.461999235 Hartree
248 H17 Ryd(2p) 0.000165577 - 2.082366255 Hartree
249 H17 Ryd(2p) 0.000066172 - 2.035325369 Hartree
250 H18 Val(1s) 0.773632095 - 0.051717844 Hartree
251 H18 Ryd(2s) 0.000776013 - 0.459535692 Hartree
252 H18 Ryd(3s) 0.000030475 - 2.421961122 Hartree
253 H18 Ryd(2p) 0.000152724 - 2.119167274 Hartree
254 H18 Ryd(2p) 0.000165555 - 2.086819533 Hartree
255 H18 Ryd(2p) 0.000440158 - 2.414125235 Hartree
256 H19 Val(1s) 0.793650908 - 0.045814564 Hartree
257 H19 Ryd(2s) 0.001230490 - 0.556942441 Hartree
258 H19 Ryd(3s) 0.000028044 - 2.341153851 Hartree
259 H19 Ryd(2p) 0.000597022 - 2.537551708 Hartree
260 H19 Ryd(2p) 0.000071647 - 2.037798622 Hartree
261 H19 Ryd(2p) 0.000093038 - 2.017088645 Hartree
262 H20 Val(1s) 0.776527056 - 0.054672416 Hartree
263 H20 Ryd(2s) 0.000862270 - 0.473099154 Hartree
264 H20 Ryd(3s) 0.000057256 - 2.397704700 Hartree
265 H20 Ryd(2p) 0.000052285 - 2.017640535 Hartree
266 H20 Ryd(2p) 0.000570879 - 2.570938881 Hartree
267 H20 Ryd(2p) 0.000093811 - 2.029855803 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999985786 - -10.181458199 Hartree
2 CR(1)C2 s(100.00%) 1.999985797 - -10.190794416 Hartree
3 CR(1)C3 s(100.00%) 1.999984847 - -10.220336698 Hartree
4 CR(1)C4 s(100.00%) 1.999989073 - -10.318048483 Hartree
5 CR(1)C5 s(100.00%) 1.999984847 - -10.220336698 Hartree
6 CR(1)C6 s(100.00%) 1.999985797 - -10.190794416 Hartree
7 CR(1)C11 s(100.00%) 1.999985088 - -10.214370298 Hartree
8 BD(1)C1(C2) 1s(27.73%)p2.60(72.15%)d0.00(0.12%) 0.987533354 - -0.076353034 Hartree
9 BD(1)C2(C1) 2s(28.78%)p2.47(71.11%)d0.00(0.11%) 1.007709771 - -0.084251865 Hartree
10 BD(1)C1(C6) 1s(27.73%)p2.60(72.15%)d0.00(0.12%) 0.987533354 - -0.076353034 Hartree
11 BD(1)C6(C1) 6s(28.78%)p2.47(71.11%)d0.00(0.11%) 1.007709771 - -0.084251865 Hartree
12 BD(1)C1(H19) 1s(22.08%)p3.53(77.83%)d0.00(0.10%) 1.200573980 - -0.126081723 Hartree
13 BD(1)H19(C1) 19s(99.93%)p0.00(0.07%) 0.794213896 - 0.047097289 Hartree
14 BD(1)C1(H20) 1s(22.41%)p3.46(77.52%)d0.00(0.07%) 1.210250921 - -0.123366568 Hartree
15 BD(1)H20(C1) 20s(99.93%)p0.00(0.07%) 0.777053594 - 0.055576112 Hartree
16 BD(1)C2(C3) 2s(26.39%)p2.78(73.50%)d0.00(0.11%) 0.941099770 - -0.081421869 Hartree
17 BD(1)C3(C2) 3s(29.83%)p2.35(70.08%)d0.00(0.09%) 1.047134512 - -0.120620222 Hartree
18 BD(1)C2(H17) 2s(22.13%)p3.51(77.77%)d0.00(0.09%) 1.206201035 - -0.132955630 Hartree
19 BD(1)H17(C2) 17s(99.93%)p0.00(0.07%) 0.785743284 - 0.045520218 Hartree
20 BD(1)C2(H18) 2s(22.64%)p3.41(77.29%)d0.00(0.07%) 1.215072686 - -0.130705756 Hartree
21 BD(1)H18(C2) 18s(99.93%)p0.00(0.07%) 0.774190946 - 0.052443970 Hartree
22 BD(1)C3(C4) 3s(29.60%)p2.37(70.20%)d0.01(0.20%) 1.011505281 - -0.121218288 Hartree
23 BD(1)C4(C3) 4s(33.31%)p2.00(66.63%)d0.00(0.06%) 0.992858698 - -0.115155570 Hartree
24 BD(1)C3(H15) 3s(17.99%)p4.55(81.84%)d0.01(0.17%) 1.198411826 - -0.178183355 Hartree
25 BD(1)H15(C3) 15s(99.93%)p0.00(0.07%) 0.684826139 - 0.010958299 Hartree
26 BD(1)C3(H16) 3s(22.56%)p3.43(77.35%)d0.00(0.09%) 1.238602011 - -0.171201445 Hartree
27 BD(1)H16(C3) 16s(99.94%)p0.00(0.06%) 0.733411553 - 0.036053355 Hartree
28 BD(1)C4(C5) 4s(33.31%)p2.00(66.63%)d0.00(0.06%) 0.992858698 - -0.115155570 Hartree
29 BD(1)C5(C4) 5s(29.60%)p2.37(70.20%)d0.01(0.20%) 1.011505281 - -0.121218288 Hartree
30 BD(1)C4(C11) 4s(33.28%)p2.00(66.66%)d0.00(0.06%) 1.003815934 - -0.128211799 Hartree
31 BD(1)C11(C4) 11s(31.80%)p2.14(67.98%)d0.01(0.22%) 0.994297447 - -0.119231465 Hartree
32 BD(1)C5(C6) 5s(29.83%)p2.35(70.08%)d0.00(0.09%) 1.047134512 - -0.120620222 Hartree
33 BD(1)C6(C5) 6s(26.39%)p2.78(73.50%)d0.00(0.11%) 0.941099770 - -0.081421869 Hartree
34 BD(1)C5(H9) 5s(22.56%)p3.43(77.35%)d0.00(0.09%) 1.238602011 - -0.171201445 Hartree
35 BD(1)H9(C5) 9s(99.94%)p0.00(0.06%) 0.733411553 - 0.036053355 Hartree
36 BD(1)C5(H10) 5s(17.99%)p4.55(81.84%)d0.01(0.17%) 1.198411826 - -0.178183355 Hartree
37 BD(1)H10(C5) 10s(99.93%)p0.00(0.07%) 0.684826139 - 0.010958299 Hartree
38 BD(1)C6(H7) 6s(22.13%)p3.51(77.77%)d0.00(0.09%) 1.206201035 - -0.132955630 Hartree
39 BD(1)H7(C6) 7s(99.93%)p0.00(0.07%) 0.785743284 - 0.045520218 Hartree
40 BD(1)C6(H8) 6s(22.64%)p3.41(77.29%)d0.00(0.07%) 1.215072686 - -0.130705756 Hartree
41 BD(1)H8(C6) 8s(99.93%)p0.00(0.07%) 0.774190946 - 0.052443970 Hartree
42 BD(1)C11(H12) 11s(24.09%)p3.15(75.81%)d0.00(0.10%) 1.237116825 - -0.176180234 Hartree
43 BD(1)H12(C11) 12s(99.95%)p0.00(0.05%) 0.740161625 - 0.029711943 Hartree
44 BD(1)C11(H13) 11s(20.04%)p3.98(79.81%)d0.01(0.16%) 1.204368026 - -0.181786811 Hartree
45 BD(1)H13(C11) 13s(99.95%)p0.00(0.05%) 0.688332902 - 0.010814833 Hartree
46 BD(1)C11(H14) 11s(24.09%)p3.15(75.81%)d0.00(0.10%) 1.237116825 - -0.176180234 Hartree
47 BD(1)H14(C11) 14s(99.95%)p0.00(0.05%) 0.740161625 - 0.029711943 Hartree
48 RY(1)C1 s(4.16%)p21.70(90.25%)d1.35(5.60%) 0.446989951 - -0.167214907 Hartree
49 RY(2)C1 s(7.34%)p8.26(60.65%)d4.36(32.01%) 0.003922555 - 0.877987284 Hartree
50 RY(3)C1 s(0.00%)p1.00(92.15%)d0.09(7.85%) 0.001333056 - 1.364490901 Hartree
51 RY(4)C1 s(0.00%)p1.00(59.06%)d0.69(40.94%) 0.000539826 - 1.329767078 Hartree
52 RY(5)C1 s(0.00%)p1.00(4.23%)d22.62(95.77%) 0.000316907 - 1.318664261 Hartree
53 RY(6)C1 s(53.32%)p0.28(14.97%)d0.59(31.70%) 0.000209993 - 2.924358729 Hartree
54 RY(7)C1 s(12.86%)p3.53(45.35%)d3.25(41.79%) 0.000201954 - 1.617053561 Hartree
55 RY(8)C1 s(5.44%)p9.58(52.08%)d7.81(42.48%) 0.000125672 - 2.042319375 Hartree
56 RY(9)C1 s(0.00%)p1.00(59.25%)d0.69(40.75%) 0.000073458 - 1.370914158 Hartree
57 RY(10)C1 s(8.99%)p3.68(33.11%)d6.44(57.90%) 0.000031020 - 2.320295643 Hartree
58 RY(11)C1 s(0.00%)p1.00(4.26%)d22.45(95.74%) 0.000029004 - 1.908092359 Hartree
59 RY(12)C1 s(60.06%)p0.21(12.68%)d0.45(27.26%) 0.000012395 - 3.361192425 Hartree
60 RY(13)C1 s(0.00%)p1.00(43.37%)d1.31(56.63%) 0.000004674 - 4.325903186 Hartree
61 RY(14)C1 s(24.37%)p1.04(25.29%)d2.07(50.35%) 0.000004431 - 1.822659293 Hartree
62 RY(15)C1 s(0.27%)p99.99(47.22%)d99.99(52.50%) 0.000003272 - 2.624999596 Hartree
63 RY(16)C1 s(15.74%)p2.51(39.54%)d2.84(44.72%) 0.000000222 - 1.867722111 Hartree
64 RY(17)C1 s(0.00%)p1.00(37.82%)d1.64(62.18%) 0.000000407 - 2.431594876 Hartree
65 RY(18)C1 s(15.39%)p3.11(47.88%)d2.39(36.73%) 0.000000640 - 1.084933283 Hartree
66 RY(19)C1 s(68.90%)p0.15(10.34%)d0.30(20.75%) 0.000001326 - 2.560239562 Hartree
67 RY(20)C1 s(3.31%)p9.36(30.98%)d19.86(65.71%) 0.000000000 - 13.738720171 Hartree
68 RY(21)C1 s(1.26%)p44.59(56.41%)d33.46(42.33%) 0.000000018 - 4.058291136 Hartree
69 RY(22)C1 s(18.62%)p1.80(33.48%)d2.57(47.90%) 0.000000002 - 2.262886426 Hartree
70 RY(1)C2 s(3.80%)p24.20(92.06%)d1.09(4.13%) 0.000000005 - 6.166241009 Hartree
71 RY(2)C2 s(3.51%)p19.63(68.87%)d7.87(27.62%) 0.004485761 - 0.846793631 Hartree
72 RY(3)C2 s(2.30%)p36.82(84.64%)d5.68(13.06%) 0.001556998 - 1.252548741 Hartree
73 RY(4)C2 s(25.53%)p1.54(39.35%)d1.38(35.12%) 0.000613781 - 1.390334604 Hartree
74 RY(5)C2 s(2.99%)p7.77(23.21%)d24.69(73.80%) 0.000329645 - 1.535963119 Hartree
75 RY(6)C2 s(19.68%)p2.28(44.81%)d1.81(35.52%) 0.000210166 - 2.511241623 Hartree
76 RY(7)C2 s(24.69%)p1.17(28.94%)d1.88(46.37%) 0.000162117 - 1.776843810 Hartree
77 RY(8)C2 s(11.97%)p2.34(27.99%)d5.02(60.05%) 0.000109735 - 1.474312113 Hartree
78 RY(9)C2 s(10.56%)p5.56(58.66%)d2.92(30.78%) 0.000087434 - 1.436547295 Hartree
79 RY(10)C2 s(1.44%)p8.05(11.59%)d60.42(86.97%) 0.000025575 - 2.163747535 Hartree
80 RY(11)C2 s(16.13%)p0.96(15.43%)d4.24(68.43%) 0.000023021 - 3.006876385 Hartree
81 RY(12)C2 s(3.46%)p13.13(45.45%)d14.75(51.09%) 0.000014370 - 2.582607021 Hartree
82 RY(13)C2 s(7.58%)p4.42(33.52%)d7.77(58.90%) 0.000006402 - 2.114419284 Hartree
83 RY(14)C2 s(17.39%)p3.75(65.16%)d1.00(17.45%) 0.000004797 - 1.316763910 Hartree
84 RY(15)C2 s(1.46%)p11.07(16.14%)d56.50(82.40%) 0.000002106 - 2.380799013 Hartree
85 RY(16)C2 s(6.93%)p6.31(43.74%)d7.12(49.32%) 0.000002592 - 2.872944800 Hartree
86 RY(17)C2 s(23.30%)p0.34(8.01%)d2.95(68.69%) 0.000000004 - 2.881456041 Hartree
87 RY(18)C2 s(28.98%)p0.91(26.51%)d1.54(44.51%) 0.000000222 - 6.994860646 Hartree
88 RY(19)C2 s(22.23%)p1.24(27.49%)d2.26(50.28%) 0.000000001 - 7.984742545 Hartree
89 RY(20)C2 s(16.13%)p2.68(43.19%)d2.52(40.68%) 0.000000405 - 6.294562971 Hartree
90 RY(21)C2 s(12.51%)p3.79(47.48%)d3.20(40.01%) 0.000001115 - 2.341198201 Hartree
91 RY(22)C2 s(37.48%)p1.28(48.09%)d0.39(14.43%) 0.000000082 - 5.028774742 Hartree
92 RY(1)C3 s(0.41%)p99.99(95.73%)d9.50(3.87%) 0.000000014 - 2.827492186 Hartree
93 RY(2)C3 s(15.13%)p4.37(66.13%)d1.24(18.73%) 0.006734197 - 0.812865479 Hartree
94 RY(3)C3 s(1.89%)p33.95(64.11%)d18.00(34.00%) 0.001518131 - 1.020833680 Hartree
95 RY(4)C3 s(3.28%)p17.94(58.90%)d11.52(37.82%) 0.000708005 - 1.520413854 Hartree
96 RY(5)C3 s(42.29%)p0.32(13.68%)d1.04(44.04%) 0.000463984 - 0.949733119 Hartree
97 RY(6)C3 s(3.28%)p12.85(42.11%)d16.67(54.61%) 0.000308636 - 3.100762034 Hartree
98 RY(7)C3 s(30.08%)p0.55(16.56%)d1.77(53.35%) 0.000211559 - 1.507087536 Hartree
99 RY(8)C3 s(7.66%)p3.20(24.49%)d8.86(67.86%) 0.000126524 - 1.589472064 Hartree
100 RY(9)C3 s(10.49%)p6.82(71.53%)d1.71(17.98%) 0.000102952 - 2.203728875 Hartree
101 RY(10)C3 s(19.76%)p1.02(20.06%)d3.05(60.18%) 0.000088897 - 2.995061510 Hartree
102 RY(11)C3 s(1.65%)p34.47(56.93%)d25.07(41.41%) 0.000036186 - 2.040917796 Hartree
103 RY(12)C3 s(21.69%)p0.73(15.94%)d2.88(62.37%) 0.000029529 - 1.425712071 Hartree
104 RY(13)C3 s(6.90%)p7.68(52.97%)d5.82(40.14%) 0.000018703 - 2.576204440 Hartree
105 RY(14)C3 s(2.30%)p23.62(54.25%)d18.92(43.45%) 0.000014952 - 2.635129839 Hartree
106 RY(15)C3 s(3.36%)p12.58(42.33%)d16.14(54.31%) 0.000004334 - 1.860549694 Hartree
107 RY(16)C3 s(29.77%)p1.40(41.81%)d0.95(28.42%) 0.000002943 - 2.540192770 Hartree
108 RY(17)C3 s(3.71%)p14.61(54.25%)d11.32(42.03%) 0.000001660 - 3.591369213 Hartree
109 RY(18)C3 s(1.40%)p6.34(8.90%)d63.85(89.69%) 0.000000080 - 2.523284523 Hartree
110 RY(19)C3 s(58.42%)p0.35(20.38%)d0.36(21.20%) 0.000000002 - 3.254058327 Hartree
111 RY(20)C3 s(11.09%)p2.11(23.40%)d5.91(65.51%) 0.000000455 - 10.333961016 Hartree
112 RY(21)C3 s(2.80%)p9.65(27.06%)d25.02(70.14%) 0.000000003 - 5.136443296 Hartree
113 RY(22)C3 s(22.65%)p1.28(29.00%)d2.13(48.35%) 0.000000275 - 2.777231664 Hartree
114 RY(1)C4 s(0.70%)p99.99(91.49%)d11.17(7.81%) 0.000000141 - 6.354698278 Hartree
115 RY(2)C4 s(0.00%)p1.00(98.11%)d0.02(1.89%) 0.003668188 - 1.094945513 Hartree
116 RY(3)C4 s(55.91%)p0.11(6.15%)d0.68(37.94%) 0.002970361 - 0.773361849 Hartree
117 RY(4)C4 s(0.00%)p1.00(30.27%)d2.30(69.73%) 0.001369140 - 1.043476210 Hartree
118 RY(5)C4 s(26.74%)p2.13(56.95%)d0.61(16.31%) 0.000743102 - 2.984110824 Hartree
119 RY(6)C4 s(35.76%)p0.39(14.05%)d1.40(50.19%) 0.000635803 - 1.352981894 Hartree
120 RY(7)C4 s(0.00%)p1.00(2.26%)d43.27(97.74%) 0.000524870 - 2.361483082 Hartree
121 RY(8)C4 s(2.50%)p15.47(38.75%)d23.45(58.74%) 0.000445238 - 2.147625751 Hartree
122 RY(9)C4 s(16.77%)p0.70(11.79%)d4.26(71.44%) 0.000210943 - 1.776224845 Hartree
123 RY(10)C4 s(0.00%)p1.00(4.69%)d20.32(95.31%) 0.000137815 - 2.113033151 Hartree
124 RY(11)C4 s(20.32%)p1.43(28.99%)d2.49(50.69%) 0.000036894 - 2.360554099 Hartree
125 RY(12)C4 s(0.00%)p1.00(9.85%)d9.16(90.15%) 0.000033110 - 1.727213674 Hartree
126 RY(13)C4 s(0.00%)p1.00(76.01%)d0.32(23.99%) 0.000022783 - 1.865451511 Hartree
127 RY(14)C4 s(4.98%)p2.50(12.43%)d16.58(82.59%) 0.000011637 - 1.751284730 Hartree
128 RY(15)C4 s(7.94%)p4.93(39.13%)d6.67(52.93%) 0.000010186 - 2.687827572 Hartree
129 RY(16)C4 s(9.45%)p1.26(11.93%)d8.32(78.62%) 0.000004478 - 1.702909106 Hartree
130 RY(17)C4 s(36.62%)p1.60(58.45%)d0.13(4.92%) 0.000001319 - 3.855268957 Hartree
131 RY(18)C4 s(1.60%)p56.79(91.06%)d4.58(7.34%) 0.000000003 - 8.726028680 Hartree
132 RY(19)C4 s(0.00%)p1.00(78.87%)d0.27(21.13%) 0.000000030 - 2.756484935 Hartree
133 RY(20)C4 s(52.68%)p0.62(32.82%)d0.28(14.49%) 0.000000446 - 3.274773262 Hartree
134 RY(21)C4 s(27.85%)p1.14(31.81%)d1.45(40.34%) 0.000000000 - 12.472467763 Hartree
135 RY(22)C4 s(0.25%)p99.99(74.24%)d99.99(25.51%) 0.000000096 - 3.017290631 Hartree
136 RY(1)C5 s(0.41%)p99.99(95.73%)d9.50(3.87%) 0.000000164 - 2.282103657 Hartree
137 RY(2)C5 s(15.13%)p4.37(66.13%)d1.24(18.73%) 0.006734197 - 0.812865480 Hartree
138 RY(3)C5 s(1.89%)p33.95(64.11%)d18.00(34.00%) 0.001518131 - 1.020833674 Hartree
139 RY(4)C5 s(3.28%)p17.94(58.90%)d11.52(37.82%) 0.000708005 - 1.520413830 Hartree
140 RY(5)C5 s(42.29%)p0.32(13.68%)d1.04(44.04%) 0.000463984 - 0.949733089 Hartree
141 RY(6)C5 s(3.28%)p12.85(42.11%)d16.67(54.61%) 0.000308636 - 3.100762716 Hartree
142 RY(7)C5 s(30.08%)p0.55(16.56%)d1.77(53.35%) 0.000211559 - 1.507087594 Hartree
143 RY(8)C5 s(7.66%)p3.20(24.49%)d8.86(67.86%) 0.000126524 - 1.589472062 Hartree
144 RY(9)C5 s(10.49%)p6.82(71.53%)d1.71(17.98%) 0.000102952 - 2.203728872 Hartree
145 RY(10)C5 s(19.76%)p1.02(20.06%)d3.05(60.18%) 0.000088897 - 2.995062112 Hartree
146 RY(11)C5 s(1.65%)p34.47(56.93%)d25.07(41.41%) 0.000036186 - 2.040919783 Hartree
147 RY(12)C5 s(21.69%)p0.73(15.94%)d2.88(62.37%) 0.000029529 - 1.425711975 Hartree
148 RY(13)C5 s(6.90%)p7.68(52.97%)d5.82(40.14%) 0.000018703 - 2.576206877 Hartree
149 RY(14)C5 s(2.30%)p23.62(54.25%)d18.92(43.45%) 0.000014952 - 2.635129433 Hartree
150 RY(15)C5 s(3.36%)p12.58(42.33%)d16.14(54.31%) 0.000004334 - 1.860554743 Hartree
151 RY(16)C5 s(29.77%)p1.40(41.81%)d0.95(28.42%) 0.000002943 - 2.540193023 Hartree
152 RY(17)C5 s(3.71%)p14.61(54.25%)d11.32(42.03%) 0.000001660 - 3.591440765 Hartree
153 RY(18)C5 s(1.41%)p6.31(8.89%)d63.70(89.70%) 0.000000080 - 2.523331185 Hartree
154 RY(19)C5 s(58.42%)p0.35(20.38%)d0.36(21.20%) 0.000000002 - 3.254434582 Hartree
155 RY(20)C5 s(11.09%)p2.11(23.41%)d5.91(65.51%) 0.000000455 - 10.333604161 Hartree
156 RY(21)C5 s(2.80%)p9.65(27.06%)d25.02(70.14%) 0.000000003 - 5.136205294 Hartree
157 RY(22)C5 s(22.65%)p1.28(29.00%)d2.13(48.35%) 0.000000275 - 2.777171158 Hartree
158 RY(1)C6 s(3.80%)p24.20(92.06%)d1.09(4.13%) 0.000000141 - 6.354849136 Hartree
159 RY(2)C6 s(3.51%)p19.63(68.87%)d7.87(27.62%) 0.004485761 - 0.846793632 Hartree
160 RY(3)C6 s(2.30%)p36.82(84.64%)d5.68(13.06%) 0.001556998 - 1.252548736 Hartree
161 RY(4)C6 s(25.53%)p1.54(39.35%)d1.38(35.12%) 0.000613781 - 1.390334593 Hartree
162 RY(5)C6 s(2.99%)p7.77(23.21%)d24.69(73.80%) 0.000329645 - 1.535963100 Hartree
163 RY(6)C6 s(19.68%)p2.28(44.81%)d1.81(35.52%) 0.000210166 - 2.511241569 Hartree
164 RY(7)C6 s(24.69%)p1.17(28.94%)d1.88(46.37%) 0.000162117 - 1.776843685 Hartree
165 RY(8)C6 s(11.97%)p2.34(27.99%)d5.02(60.05%) 0.000109735 - 1.474312133 Hartree
166 RY(9)C6 s(10.56%)p5.56(58.66%)d2.92(30.78%) 0.000087434 - 1.436547139 Hartree
167 RY(10)C6 s(1.44%)p8.05(11.59%)d60.42(86.97%) 0.000025575 - 2.163747112 Hartree
168 RY(11)C6 s(16.13%)p0.96(15.43%)d4.24(68.43%) 0.000023021 - 3.006876535 Hartree
169 RY(12)C6 s(3.46%)p13.13(45.45%)d14.75(51.09%) 0.000014370 - 2.582605301 Hartree
170 RY(13)C6 s(7.58%)p4.42(33.52%)d7.77(58.90%) 0.000006402 - 2.114418265 Hartree
171 RY(14)C6 s(17.39%)p3.75(65.16%)d1.00(17.45%) 0.000004797 - 1.316763835 Hartree
172 RY(15)C6 s(1.46%)p11.07(16.14%)d56.50(82.40%) 0.000002106 - 2.380788018 Hartree
173 RY(16)C6 s(6.93%)p6.31(43.76%)d7.11(49.31%) 0.000002592 - 2.872943943 Hartree
174 RY(17)C6 s(23.30%)p0.34(8.01%)d2.95(68.69%) 0.000000004 - 2.881583180 Hartree
175 RY(18)C6 s(28.96%)p0.92(26.52%)d1.54(44.52%) 0.000000222 - 6.994740347 Hartree
176 RY(19)C6 s(22.23%)p1.24(27.49%)d2.26(50.28%) 0.000000001 - 7.982134789 Hartree
177 RY(20)C6 s(16.13%)p2.68(43.19%)d2.52(40.68%) 0.000000405 - 6.294461841 Hartree
178 RY(21)C6 s(12.51%)p3.79(47.48%)d3.20(40.01%) 0.000001115 - 2.341174295 Hartree
179 RY(22)C6 s(37.50%)p1.28(48.06%)d0.38(14.43%) 0.000000082 - 5.028691774 Hartree
180 RY(1)H7 s(99.10%)p0.01(0.90%) 0.000000014 - 2.830312132 Hartree
181 RY(2)H7 s(0.54%)p99.99(99.46%) 0.001287411 - 0.558334100 Hartree
182 RY(3)H7 s(38.95%)p1.57(61.05%) 0.000098766 - 2.020067435 Hartree
183 RY(4)H7 s(14.13%)p6.08(85.87%) 0.000066016 - 2.328979891 Hartree
184 RY(5)H7 s(47.36%)p1.11(52.64%) 0.000044356 - 2.436638952 Hartree
185 RY(1)H8 s(97.52%)p0.03(2.48%) 0.000014401 - 2.134497884 Hartree
186 RY(2)H8 s(0.12%)p99.99(99.88%) 0.000795496 - 0.509924187 Hartree
187 RY(3)H8 s(34.76%)p1.88(65.24%) 0.000109082 - 2.028894761 Hartree
188 RY(4)H8 s(2.77%)p35.14(97.23%) 0.000069385 - 2.220729715 Hartree
189 RY(5)H8 s(64.91%)p0.54(35.09%) 0.000022465 - 2.463509909 Hartree
190 RY(1)H9 s(97.22%)p0.03(2.78%) 0.000009645 - 2.277824158 Hartree
191 RY(2)H9 s(40.08%)p1.49(59.92%) 0.001050898 - 0.655366546 Hartree
192 RY(3)H9 s(0.91%)p99.99(99.09%) 0.000110266 - 2.571413032 Hartree
193 RY(4)H9 s(1.42%)p69.20(98.58%) 0.000064046 - 2.123242125 Hartree
194 RY(5)H9 s(60.41%)p0.66(39.59%) 0.000034000 - 1.966474473 Hartree
195 RY(1)H10 s(98.48%)p0.02(1.52%) 0.000009601 - 2.031042009 Hartree
196 RY(2)H10 s(12.66%)p6.90(87.34%) 0.001091069 - 0.908651496 Hartree
197 RY(3)H10 s(4.21%)p22.76(95.79%) 0.000118602 - 2.088608247 Hartree
198 RY(4)H10 s(2.42%)p40.27(97.58%) 0.000074621 - 2.006553115 Hartree
199 RY(5)H10 s(82.29%)p0.22(17.71%) 0.000044098 - 2.314826646 Hartree
200 RY(1)C11 s(0.00%)p1.00(97.21%)d0.03(2.79%) 0.000019769 - 2.007295816 Hartree
201 RY(2)C11 s(27.84%)p1.98(55.03%)d0.62(17.14%) 0.006208551 - 0.695396946 Hartree
202 RY(3)C11 s(20.47%)p2.38(48.70%)d1.51(30.82%) 0.000317679 - 1.572289040 Hartree
203 RY(4)C11 s(0.00%)p1.00(1.12%)d88.23(98.88%) 0.000202820 - 1.995644270 Hartree
204 RY(5)C11 s(7.83%)p5.86(45.94%)d5.90(46.22%) 0.000178600 - 1.181637100 Hartree
205 RY(6)C11 s(0.00%)p1.00(1.55%)d63.66(98.45%) 0.000120376 - 1.246138392 Hartree
206 RY(7)C11 s(42.45%)p0.91(38.77%)d0.44(18.78%) 0.000101516 - 1.111593069 Hartree
207 RY(8)C11 s(15.51%)p3.08(47.74%)d2.37(36.74%) 0.000041268 - 5.232666103 Hartree
208 RY(9)C11 s(0.00%)p1.00(99.06%)d0.01(0.94%) 0.000027262 - 3.433892443 Hartree
209 RY(10)C11 s(11.64%)p3.06(35.61%)d4.53(52.75%) 0.000011859 - 0.855628859 Hartree
210 RY(11)C11 s(16.27%)p2.88(46.89%)d2.27(36.84%) 0.000008107 - 2.005778122 Hartree
211 RY(12)C11 s(36.77%)p0.87(31.95%)d0.85(31.28%) 0.000004055 - 4.319265914 Hartree
212 RY(13)C11 s(36.79%)p1.11(41.02%)d0.60(22.19%) 0.000000068 - 2.072500672 Hartree
213 RY(14)C11 s(0.00%)p1.00(37.37%)d1.68(62.63%) 0.000000931 - 5.770009494 Hartree
214 RY(15)C11 s(30.12%)p1.03(30.90%)d1.29(38.98%) 0.000000016 - 3.671812284 Hartree
215 RY(16)C11 s(29.18%)p1.20(35.00%)d1.23(35.82%) 0.000000009 - 2.930041585 Hartree
216 RY(17)C11 s(2.32%)p3.82(8.85%)d38.34(88.83%) 0.000000375 - 4.906145258 Hartree
217 RY(18)C11 s(0.00%)p1.00(34.56%)d1.89(65.44%) 0.000000000 - 3.240506357 Hartree
218 RY(19)C11 s(5.53%)p13.94(77.06%)d3.15(17.41%) 0.000000087 - 3.086120787 Hartree
219 RY(20)C11 s(0.00%)p1.00(29.23%)d2.42(70.77%) 0.000000634 - 0.908163220 Hartree
220 RY(21)C11 s(14.73%)p3.20(47.13%)d2.59(38.14%) 0.000000247 - 3.244154824 Hartree
221 RY(22)C11 s(2.54%)p3.89(9.89%)d34.46(87.57%) 0.000000209 - 2.599811936 Hartree
222 RY(1)H12 s(97.86%)p0.02(2.14%) 0.000000004 - 4.133716675 Hartree
223 RY(2)H12 s(40.64%)p1.46(59.36%) 0.001008057 - 0.669852867 Hartree
224 RY(3)H12 s(3.24%)p29.85(96.76%) 0.000101517 - 2.546480388 Hartree
225 RY(4)H12 s(1.43%)p68.96(98.57%) 0.000036960 - 1.871910603 Hartree
226 RY(5)H12 s(56.88%)p0.76(43.12%) 0.000014655 - 2.016182490 Hartree
227 RY(1)H13 s(96.39%)p0.04(3.61%) 0.000003398 - 1.945635169 Hartree
228 RY(2)H13 s(33.18%)p2.01(66.82%) 0.000830588 - 1.000933045 Hartree
229 RY(3)H13 s(0.00%)p1.00(100.00%) 0.000098497 - 2.163018052 Hartree
230 RY(4)H13 s(4.19%)p22.87(95.81%) 0.000047209 - 1.856099155 Hartree
231 RY(5)H13 s(66.29%)p0.51(33.71%) 0.000014422 - 2.146052808 Hartree
232 RY(1)H14 s(97.86%)p0.02(2.14%) 0.000009288 - 1.863625623 Hartree
233 RY(2)H14 s(40.64%)p1.46(59.36%) 0.001008057 - 0.669852867 Hartree
234 RY(3)H14 s(3.24%)p29.85(96.76%) 0.000101517 - 2.546480388 Hartree
235 RY(4)H14 s(1.43%)p68.96(98.57%) 0.000036960 - 1.871910603 Hartree
236 RY(5)H14 s(56.88%)p0.76(43.12%) 0.000014655 - 2.016182490 Hartree
237 RY(1)H15 s(98.48%)p0.02(1.52%) 0.000003398 - 1.945635169 Hartree
238 RY(2)H15 s(12.66%)p6.90(87.34%) 0.001091069 - 0.908651496 Hartree
239 RY(3)H15 s(4.21%)p22.76(95.79%) 0.000118602 - 2.088608247 Hartree
240 RY(4)H15 s(2.42%)p40.27(97.58%) 0.000074621 - 2.006553115 Hartree
241 RY(5)H15 s(82.29%)p0.22(17.71%) 0.000044098 - 2.314826646 Hartree
242 RY(1)H16 s(97.22%)p0.03(2.78%) 0.000019769 - 2.007295816 Hartree
243 RY(2)H16 s(40.08%)p1.49(59.92%) 0.001050898 - 0.655366546 Hartree
244 RY(3)H16 s(0.91%)p99.99(99.09%) 0.000110266 - 2.571413032 Hartree
245 RY(4)H16 s(1.42%)p69.20(98.58%) 0.000064046 - 2.123242126 Hartree
246 RY(5)H16 s(60.41%)p0.66(39.59%) 0.000034000 - 1.966474473 Hartree
247 RY(1)H17 s(99.10%)p0.01(0.90%) 0.000009601 - 2.031042009 Hartree
248 RY(2)H17 s(0.54%)p99.99(99.46%) 0.001287411 - 0.558334100 Hartree
249 RY(3)H17 s(38.95%)p1.57(61.05%) 0.000098766 - 2.020067435 Hartree
250 RY(4)H17 s(14.13%)p6.08(85.87%) 0.000066016 - 2.328979892 Hartree
251 RY(5)H17 s(47.36%)p1.11(52.64%) 0.000044356 - 2.436638952 Hartree
252 RY(1)H18 s(97.52%)p0.03(2.48%) 0.000014401 - 2.134497884 Hartree
253 RY(2)H18 s(0.12%)p99.99(99.88%) 0.000795496 - 0.509924188 Hartree
254 RY(3)H18 s(34.76%)p1.88(65.24%) 0.000109082 - 2.028894761 Hartree
255 RY(4)H18 s(2.77%)p35.14(97.23%) 0.000069385 - 2.220729715 Hartree
256 RY(5)H18 s(64.91%)p0.54(35.09%) 0.000022465 - 2.463509909 Hartree
257 RY(1)H19 s(98.97%)p0.01(1.03%) 0.000009645 - 2.277824158 Hartree
258 RY(2)H19 s(0.00%)p1.00(100.00%) 0.001247501 - 0.565089035 Hartree
259 RY(3)H19 s(19.66%)p4.09(80.34%) 0.000093038 - 2.017088645 Hartree
260 RY(4)H19 s(20.61%)p3.85(79.39%) 0.000068159 - 2.099918754 Hartree
261 RY(5)H19 s(60.83%)p0.64(39.17%) 0.000035937 - 2.688369427 Hartree
262 RY(1)H20 s(97.58%)p0.02(2.42%) 0.000012617 - 2.118786680 Hartree
263 RY(2)H20 s(53.78%)p0.86(46.22%) 0.000883647 - 0.517884115 Hartree
264 RY(3)H20 s(0.00%)p1.00(100.00%) 0.000095451 - 2.314330961 Hartree
265 RY(4)H20 s(2.85%)p34.06(97.15%) 0.000093811 - 2.029855803 Hartree
266 RY(5)H20 s(45.85%)p1.18(54.15%) 0.000023946 - 2.475592536 Hartree
267 0.000013107 - 2.150671963 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1331 1.999985786 - -10.181458199 Hartree
2 CR(1)C2 1332 1.999985797 - -10.190794416 Hartree
3 CR(1)C3 1333 1.999984847 - -10.220336698 Hartree
4 CR(1)C4 1334 1.999989073 - -10.318048483 Hartree
5 CR(1)C5 1335 1.999984847 - -10.220336698 Hartree
6 CR(1)C6 1336 1.999985797 - -10.190794416 Hartree
7 CR(1)C11 1337 1.999985088 - -10.214370298 Hartree
8 BD(1)C1-C2 1338, 1339 1.983459179 - -0.536509574 Hartree
9 BD(1)C1-C6 1340, 1341 1.983459179 - -0.536509574 Hartree
10 BD(1)C1-H19 1342, 1343 1.978900899 - -0.469577685 Hartree
11 BD(1)C1-H20 1344, 1345 1.975772468 - -0.468564588 Hartree
12 BD(1)C2-C3 1346, 1347 1.972841972 - -0.553348165 Hartree
13 BD(1)C2-H17 1348, 1349 1.977217994 - -0.475053651 Hartree
14 BD(1)C2-H18 1350, 1351 1.979109691 - -0.475849857 Hartree
15 BD(1)C3-C4 1352, 1353 1.978077182 - -0.641103723 Hartree
16 BD(1)C3-H15 1354, 1355 1.870057976 - -0.490498634 Hartree
17 BD(1)C3-H16 1356, 1357 1.958255672 - -0.502296238 Hartree
18 BD(1)C4-C5 1358, 1359 1.978077182 - -0.641103723 Hartree
19 BD(1)C4-C11 1360, 1361 1.984258720 - -0.646564963 Hartree
20 BD(1)C5-C6 1362, 1363 1.972841972 - -0.553348165 Hartree
21 BD(1)C5-H9 1364, 1365 1.958255672 - -0.502296238 Hartree
22 BD(1)C5-H10 1366, 1367 1.870057976 - -0.490498634 Hartree
23 BD(1)C6-H7 1368, 1369 1.977217994 - -0.475053651 Hartree
24 BD(1)C6-H8 1370, 1371 1.979109691 - -0.475849857 Hartree
25 BD(1)C11-H12 1372, 1373 1.970274986 - -0.510279400 Hartree
26 BD(1)C11-H13 1374, 1375 1.888415252 - -0.500236431 Hartree
27 BD(1)C11-H14 1376, 1377 1.970274986 - -0.510279400 Hartree
28 LV(1)C4 1376, 1377 0.446989951 - -0.167214907 Hartree
29 BD*(1)C1-C2 0.011783946 - 0.375904675 Hartree
30 BD*(1)C1-C6 0.011783946 - 0.375904675 Hartree
31 BD*(1)C1-H19 0.015886978 - 0.390593251 Hartree
32 BD*(1)C1-H20 0.011532048 - 0.400774131 Hartree
33 BD*(1)C2-C3 0.015392310 - 0.351306075 Hartree
34 BD*(1)C2-H17 0.014726325 - 0.387618239 Hartree
35 BD*(1)C2-H18 0.010153941 - 0.397588070 Hartree
36 BD*(1)C3-C4 0.026286797 - 0.404729864 Hartree
37 BD*(1)C3-H15 0.013179989 - 0.323273578 Hartree
38 BD*(1)C3-H16 0.013757891 - 0.367148149 Hartree
39 BD*(1)C4-C5 0.026286797 - 0.404729864 Hartree
40 BD*(1)C4-C11 0.013854662 - 0.399121699 Hartree
41 BD*(1)C5-C6 0.015392310 - 0.351306075 Hartree
42 BD*(1)C5-H9 0.013757891 - 0.367148149 Hartree
43 BD*(1)C5-H10 0.013179989 - 0.323273578 Hartree
44 BD*(1)C6-H7 0.014726325 - 0.387618239 Hartree
45 BD*(1)C6-H8 0.010153941 - 0.397588071 Hartree
46 BD*(1)C11-H12 0.007003465 - 0.363811109 Hartree
47 BD*(1)C11-H13 0.004285676 - 0.329264453 Hartree
48 BD*(1)C11-H14 0.007003465 - 0.363811109 Hartree
49 RY(1)C1 1378 0.003922555 - 0.877987284 Hartree
50 RY(2)C1 1379 0.001333056 - 1.364490901 Hartree
51 RY(3)C1 1380 0.000539826 - 1.329767078 Hartree
52 RY(4)C1 1381 0.000316907 - 1.318664261 Hartree
53 RY(5)C1 1382 0.000209993 - 2.924358729 Hartree
54 RY(6)C1 1383 0.000201954 - 1.617053561 Hartree
55 RY(7)C1 1384 0.000125672 - 2.042319375 Hartree
56 RY(8)C1 1385 0.000073458 - 1.370914158 Hartree
57 RY(9)C1 1386 0.000031020 - 2.320295643 Hartree
58 RY(10)C1 1387 0.000029004 - 1.908092359 Hartree
59 RY(11)C1 1388 0.000012395 - 3.361192425 Hartree
60 RY(12)C1 1389 0.000004674 - 4.325903186 Hartree
61 RY(13)C1 1390 0.000004431 - 1.822659293 Hartree
62 RY(14)C1 1391 0.000003272 - 2.624999596 Hartree
63 RY(15)C1 1392 0.000000222 - 1.867722111 Hartree
64 RY(16)C1 1393 0.000000407 - 2.431594876 Hartree
65 RY(17)C1 1394 0.000000640 - 1.084933283 Hartree
66 RY(18)C1 1395 0.000001326 - 2.560239562 Hartree
67 RY(19)C1 1396 0.000000000 - 13.738720171 Hartree
68 RY(20)C1 1397 0.000000018 - 4.058291136 Hartree
69 RY(21)C1 1398 0.000000002 - 2.262886426 Hartree
70 RY(22)C1 1399 0.000000005 - 6.166241009 Hartree
71 RY(1)C2 1400 0.004485761 - 0.846793631 Hartree
72 RY(2)C2 1401 0.001556998 - 1.252548741 Hartree
73 RY(3)C2 1402 0.000613781 - 1.390334604 Hartree
74 RY(4)C2 1403 0.000329645 - 1.535963119 Hartree
75 RY(5)C2 1404 0.000210166 - 2.511241623 Hartree
76 RY(6)C2 1405 0.000162117 - 1.776843810 Hartree
77 RY(7)C2 1406 0.000109735 - 1.474312113 Hartree
78 RY(8)C2 1407 0.000087434 - 1.436547295 Hartree
79 RY(9)C2 1408 0.000025575 - 2.163747535 Hartree
80 RY(10)C2 1409 0.000023021 - 3.006876385 Hartree
81 RY(11)C2 1410 0.000014370 - 2.582607021 Hartree
82 RY(12)C2 1411 0.000006402 - 2.114419284 Hartree
83 RY(13)C2 1412 0.000004797 - 1.316763910 Hartree
84 RY(14)C2 1413 0.000002106 - 2.380799013 Hartree
85 RY(15)C2 1414 0.000002592 - 2.872944800 Hartree
86 RY(16)C2 1415 0.000000004 - 2.881456041 Hartree
87 RY(17)C2 1416 0.000000222 - 6.994860646 Hartree
88 RY(18)C2 1417 0.000000001 - 7.984742545 Hartree
89 RY(19)C2 1418 0.000000405 - 6.294562971 Hartree
90 RY(20)C2 1419 0.000001115 - 2.341198201 Hartree
91 RY(21)C2 1420 0.000000082 - 5.028774742 Hartree
92 RY(22)C2 1421 0.000000014 - 2.827492186 Hartree
93 RY(1)C3 1422 0.006734197 - 0.812865479 Hartree
94 RY(2)C3 1423 0.001518131 - 1.020833680 Hartree
95 RY(3)C3 1424 0.000708005 - 1.520413854 Hartree
96 RY(4)C3 1425 0.000463984 - 0.949733119 Hartree
97 RY(5)C3 1426 0.000308636 - 3.100762034 Hartree
98 RY(6)C3 1427 0.000211559 - 1.507087536 Hartree
99 RY(7)C3 1428 0.000126524 - 1.589472064 Hartree
100 RY(8)C3 1429 0.000102952 - 2.203728875 Hartree
101 RY(9)C3 1430 0.000088897 - 2.995061510 Hartree
102 RY(10)C3 1431 0.000036186 - 2.040917796 Hartree
103 RY(11)C3 1432 0.000029529 - 1.425712071 Hartree
104 RY(12)C3 1433 0.000018703 - 2.576204440 Hartree
105 RY(13)C3 1434 0.000014952 - 2.635129839 Hartree
106 RY(14)C3 1435 0.000004334 - 1.860549694 Hartree
107 RY(15)C3 1436 0.000002943 - 2.540192770 Hartree
108 RY(16)C3 1437 0.000001660 - 3.591369213 Hartree
109 RY(17)C3 1438 0.000000080 - 2.523284523 Hartree
110 RY(18)C3 1439 0.000000002 - 3.254058327 Hartree
111 RY(19)C3 1440 0.000000455 - 10.333961016 Hartree
112 RY(20)C3 1441 0.000000003 - 5.136443296 Hartree
113 RY(21)C3 1442 0.000000275 - 2.777231664 Hartree
114 RY(22)C3 1443 0.000000141 - 6.354698278 Hartree
115 RY(1)C4 1444 0.003668188 - 1.094945513 Hartree
116 RY(2)C4 1445 0.002970361 - 0.773361849 Hartree
117 RY(3)C4 1446 0.001369140 - 1.043476210 Hartree
118 RY(4)C4 1447 0.000743102 - 2.984110824 Hartree
119 RY(5)C4 1448 0.000635803 - 1.352981894 Hartree
120 RY(6)C4 1449 0.000524870 - 2.361483082 Hartree
121 RY(7)C4 1450 0.000445238 - 2.147625751 Hartree
122 RY(8)C4 1451 0.000210943 - 1.776224845 Hartree
123 RY(9)C4 1452 0.000137815 - 2.113033151 Hartree
124 RY(10)C4 1453 0.000036894 - 2.360554099 Hartree
125 RY(11)C4 1454 0.000033110 - 1.727213674 Hartree
126 RY(12)C4 1455 0.000022783 - 1.865451511 Hartree
127 RY(13)C4 1456 0.000011637 - 1.751284730 Hartree
128 RY(14)C4 1457 0.000010186 - 2.687827572 Hartree
129 RY(15)C4 1458 0.000004478 - 1.702909106 Hartree
130 RY(16)C4 1459 0.000001319 - 3.855268957 Hartree
131 RY(17)C4 1460 0.000000003 - 8.726028680 Hartree
132 RY(18)C4 1461 0.000000030 - 2.756484935 Hartree
133 RY(19)C4 1462 0.000000446 - 3.274773262 Hartree
134 RY(20)C4 1463 0.000000000 - 12.472467763 Hartree
135 RY(21)C4 1464 0.000000096 - 3.017290631 Hartree
136 RY(22)C4 1465 0.000000164 - 2.282103657 Hartree
137 RY(1)C5 1466 0.006734197 - 0.812865480 Hartree
138 RY(2)C5 1467 0.001518131 - 1.020833674 Hartree
139 RY(3)C5 1468 0.000708005 - 1.520413830 Hartree
140 RY(4)C5 1469 0.000463984 - 0.949733089 Hartree
141 RY(5)C5 1470 0.000308636 - 3.100762716 Hartree
142 RY(6)C5 1471 0.000211559 - 1.507087594 Hartree
143 RY(7)C5 1472 0.000126524 - 1.589472062 Hartree
144 RY(8)C5 1473 0.000102952 - 2.203728872 Hartree
145 RY(9)C5 1474 0.000088897 - 2.995062112 Hartree
146 RY(10)C5 1475 0.000036186 - 2.040919783 Hartree
147 RY(11)C5 1476 0.000029529 - 1.425711975 Hartree
148 RY(12)C5 1477 0.000018703 - 2.576206877 Hartree
149 RY(13)C5 1478 0.000014952 - 2.635129433 Hartree
150 RY(14)C5 1479 0.000004334 - 1.860554743 Hartree
151 RY(15)C5 1480 0.000002943 - 2.540193023 Hartree
152 RY(16)C5 1481 0.000001660 - 3.591440765 Hartree
153 RY(17)C5 1482 0.000000080 - 2.523331185 Hartree
154 RY(18)C5 1483 0.000000002 - 3.254434582 Hartree
155 RY(19)C5 1484 0.000000455 - 10.333604161 Hartree
156 RY(20)C5 1485 0.000000003 - 5.136205294 Hartree
157 RY(21)C5 1486 0.000000275 - 2.777171158 Hartree
158 RY(22)C5 1487 0.000000141 - 6.354849136 Hartree
159 RY(1)C6 1488 0.004485761 - 0.846793632 Hartree
160 RY(2)C6 1489 0.001556998 - 1.252548736 Hartree
161 RY(3)C6 1490 0.000613781 - 1.390334593 Hartree
162 RY(4)C6 1491 0.000329645 - 1.535963100 Hartree
163 RY(5)C6 1492 0.000210166 - 2.511241569 Hartree
164 RY(6)C6 1493 0.000162117 - 1.776843685 Hartree
165 RY(7)C6 1494 0.000109735 - 1.474312133 Hartree
166 RY(8)C6 1495 0.000087434 - 1.436547139 Hartree
167 RY(9)C6 1496 0.000025575 - 2.163747112 Hartree
168 RY(10)C6 1497 0.000023021 - 3.006876535 Hartree
169 RY(11)C6 1498 0.000014370 - 2.582605301 Hartree
170 RY(12)C6 1499 0.000006402 - 2.114418265 Hartree
171 RY(13)C6 1500 0.000004797 - 1.316763835 Hartree
172 RY(14)C6 1501 0.000002106 - 2.380788018 Hartree
173 RY(15)C6 1502 0.000002592 - 2.872943943 Hartree
174 RY(16)C6 1503 0.000000004 - 2.881583180 Hartree
175 RY(17)C6 1504 0.000000222 - 6.994740347 Hartree
176 RY(18)C6 1505 0.000000001 - 7.982134789 Hartree
177 RY(19)C6 1506 0.000000405 - 6.294461841 Hartree
178 RY(20)C6 1507 0.000001115 - 2.341174295 Hartree
179 RY(21)C6 1508 0.000000082 - 5.028691774 Hartree
180 RY(22)C6 1509 0.000000014 - 2.830312132 Hartree
181 RY(1)H7 1510 0.001287411 - 0.558334100 Hartree
182 RY(2)H7 1511 0.000098766 - 2.020067435 Hartree
183 RY(3)H7 1512 0.000066016 - 2.328979891 Hartree
184 RY(4)H7 1513 0.000044356 - 2.436638952 Hartree
185 RY(5)H7 1514 0.000014401 - 2.134497884 Hartree
186 RY(1)H8 1515 0.000795496 - 0.509924187 Hartree
187 RY(2)H8 1516 0.000109082 - 2.028894761 Hartree
188 RY(3)H8 1517 0.000069385 - 2.220729715 Hartree
189 RY(4)H8 1518 0.000022465 - 2.463509909 Hartree
190 RY(5)H8 1519 0.000009645 - 2.277824158 Hartree
191 RY(1)H9 1520 0.001050898 - 0.655366546 Hartree
192 RY(2)H9 1521 0.000110266 - 2.571413032 Hartree
193 RY(3)H9 1522 0.000064046 - 2.123242125 Hartree
194 RY(4)H9 1523 0.000034000 - 1.966474473 Hartree
195 RY(5)H9 1524 0.000009601 - 2.031042009 Hartree
196 RY(1)H10 1525 0.001091069 - 0.908651496 Hartree
197 RY(2)H10 1526 0.000118602 - 2.088608247 Hartree
198 RY(3)H10 1527 0.000074621 - 2.006553115 Hartree
199 RY(4)H10 1528 0.000044098 - 2.314826646 Hartree
200 RY(5)H10 1529 0.000019769 - 2.007295816 Hartree
201 RY(1)C11 1530 0.006208551 - 0.695396946 Hartree
202 RY(2)C11 1531 0.000317679 - 1.572289040 Hartree
203 RY(3)C11 1532 0.000202820 - 1.995644270 Hartree
204 RY(4)C11 1533 0.000178600 - 1.181637100 Hartree
205 RY(5)C11 1534 0.000120376 - 1.246138392 Hartree
206 RY(6)C11 1535 0.000101516 - 1.111593069 Hartree
207 RY(7)C11 1536 0.000041268 - 5.232666103 Hartree
208 RY(8)C11 1537 0.000027262 - 3.433892443 Hartree
209 RY(9)C11 1538 0.000011859 - 0.855628859 Hartree
210 RY(10)C11 1539 0.000008107 - 2.005778122 Hartree
211 RY(11)C11 1540 0.000004055 - 4.319265914 Hartree
212 RY(12)C11 1541 0.000000068 - 2.072500672 Hartree
213 RY(13)C11 1542 0.000000931 - 5.770009494 Hartree
214 RY(14)C11 1543 0.000000016 - 3.671812284 Hartree
215 RY(15)C11 1544 0.000000009 - 2.930041585 Hartree
216 RY(16)C11 1545 0.000000375 - 4.906145258 Hartree
217 RY(17)C11 1546 0.000000000 - 3.240506357 Hartree
218 RY(18)C11 1547 0.000000087 - 3.086120787 Hartree
219 RY(19)C11 1548 0.000000634 - 0.908163220 Hartree
220 RY(20)C11 1549 0.000000247 - 3.244154824 Hartree
221 RY(21)C11 1550 0.000000209 - 2.599811936 Hartree
222 RY(22)C11 1551 0.000000004 - 4.133716675 Hartree
223 RY(1)H12 1552 0.001008057 - 0.669852867 Hartree
224 RY(2)H12 1553 0.000101517 - 2.546480388 Hartree
225 RY(3)H12 1554 0.000036960 - 1.871910603 Hartree
226 RY(4)H12 1555 0.000014655 - 2.016182490 Hartree
227 RY(5)H12 1556 0.000003398 - 1.945635169 Hartree
228 RY(1)H13 1557 0.000830588 - 1.000933045 Hartree
229 RY(2)H13 1558 0.000098497 - 2.163018052 Hartree
230 RY(3)H13 1559 0.000047209 - 1.856099155 Hartree
231 RY(4)H13 1560 0.000014422 - 2.146052808 Hartree
232 RY(5)H13 1561 0.000009288 - 1.863625623 Hartree
233 RY(1)H14 1562 0.001008057 - 0.669852867 Hartree
234 RY(2)H14 1563 0.000101517 - 2.546480388 Hartree
235 RY(3)H14 1564 0.000036960 - 1.871910603 Hartree
236 RY(4)H14 1565 0.000014655 - 2.016182490 Hartree
237 RY(5)H14 1566 0.000003398 - 1.945635169 Hartree
238 RY(1)H15 1567 0.001091069 - 0.908651496 Hartree
239 RY(2)H15 1568 0.000118602 - 2.088608247 Hartree
240 RY(3)H15 1569 0.000074621 - 2.006553115 Hartree
241 RY(4)H15 1570 0.000044098 - 2.314826646 Hartree
242 RY(5)H15 1571 0.000019769 - 2.007295816 Hartree
243 RY(1)H16 1572 0.001050898 - 0.655366546 Hartree
244 RY(2)H16 1573 0.000110266 - 2.571413032 Hartree
245 RY(3)H16 1574 0.000064046 - 2.123242126 Hartree
246 RY(4)H16 1575 0.000034000 - 1.966474473 Hartree
247 RY(5)H16 1576 0.000009601 - 2.031042009 Hartree
248 RY(1)H17 1577 0.001287411 - 0.558334100 Hartree
249 RY(2)H17 1578 0.000098766 - 2.020067435 Hartree
250 RY(3)H17 1579 0.000066016 - 2.328979892 Hartree
251 RY(4)H17 1580 0.000044356 - 2.436638952 Hartree
252 RY(5)H17 1581 0.000014401 - 2.134497884 Hartree
253 RY(1)H18 1582 0.000795496 - 0.509924188 Hartree
254 RY(2)H18 1583 0.000109082 - 2.028894761 Hartree
255 RY(3)H18 1584 0.000069385 - 2.220729715 Hartree
256 RY(4)H18 1585 0.000022465 - 2.463509909 Hartree
257 RY(5)H18 1586 0.000009645 - 2.277824158 Hartree
258 RY(1)H19 1587 0.001247501 - 0.565089035 Hartree
259 RY(2)H19 1588 0.000093038 - 2.017088645 Hartree
260 RY(3)H19 1589 0.000068159 - 2.099918754 Hartree
261 RY(4)H19 1590 0.000035937 - 2.688369427 Hartree
262 RY(5)H19 1591 0.000012617 - 2.118786680 Hartree
263 RY(1)H20 1592 0.000883647 - 0.517884115 Hartree
264 RY(2)H20 1593 0.000095451 - 2.314330961 Hartree
265 RY(3)H20 1594 0.000093811 - 2.029855803 Hartree
266 RY(4)H20 1595 0.000023946 - 2.475592536 Hartree
267 RY(5)H20 1596 0.000013107 - 2.150671963 Hartree

Quote

The hours that make us happy make us wise. -- John Masefield