WebMO Job Summary

515459: C14H12 trans stilbene, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C14H12
Symmetry C2H
Basis 6-31G(d)
RB3LYP Energy -540.709978482 Hartree
Dipole Moment 0.0000 Debye
Server batch (528499)
CPU time 529 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.7152801 0.09057199498
b 0.2613229 0.00871679367
c 0.2383808 0.00795152759

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 AG 2 - -10.19876 Ha
2 BU 2 - -10.19876 Ha
3 AG 2 - -10.19199 Ha
4 BU 2 - -10.1912 Ha
5 BU 2 - -10.18991 Ha
6 AG 2 - -10.18991 Ha
7 BU 2 - -10.18947 Ha
8 AG 2 - -10.18947 Ha
9 BU 2 - -10.18892 Ha
10 AG 2 - -10.18892 Ha
11 BU 2 - -10.18869 Ha
12 AG 2 - -10.18869 Ha
13 AG 2 - -10.18855 Ha
14 BU 2 - -10.18855 Ha
15 AG 2 - -0.85834 Ha
16 BU 2 - -0.85211 Ha
17 AG 2 - -0.79659 Ha
18 BU 2 - -0.75705 Ha
19 BU 2 - -0.74348 Ha
20 AG 2 - -0.74327 Ha
21 AG 2 - -0.70747 Ha
22 BU 2 - -0.63418 Ha
23 BU 2 - -0.60566 Ha
24 AG 2 - -0.6044 Ha
25 AG 2 - -0.58672 Ha
26 BU 2 - -0.551 Ha
27 BU 2 - -0.51308 Ha
28 AG 2 - -0.51222 Ha
29 BU 2 - -0.46967 Ha
30 AG 2 - -0.46199 Ha
31 AG 2 - -0.45396 Ha
32 BU 2 - -0.43633 Ha
33 BU 2 - -0.42699 Ha
34 AG 2 - -0.41876 Ha
35 BU 2 - -0.41496 Ha
36 AG 2 - -0.41007 Ha
37 AU 2 - -0.37613 Ha
38 AG 2 - -0.37282 Ha
39 BG 2 - -0.36555 Ha
40 BU 2 - -0.35356 Ha
41 BU 2 - -0.34205 Ha
42 AG 2 - -0.33929 Ha
43 AG 2 - -0.33223 Ha
44 AU 2 - -0.3074 Ha
45 BG 2 - -0.26137 Ha
46 BG 2 - -0.24963 Ha
47 AU 2 - -0.2495 Ha
48 AU 2 - -0.20234 Ha
49 BG 0 - -0.04985 Ha
50 BG 0 - 0.00133 Ha
51 AU 0 - 0.00195 Ha
52 AU 0 - 0.01784 Ha
53 BG 0 - 0.07742 Ha
54 BU 0 - 0.09413 Ha
55 AG 0 - 0.09526 Ha
56 BU 0 - 0.09817 Ha
57 AG 0 - 0.13333 Ha
58 AG 0 - 0.14421 Ha
59 BU 0 - 0.15773 Ha
60 BU 0 - 0.16261 Ha
61 AU 0 - 0.16754 Ha
62 AG 0 - 0.16948 Ha
63 AG 0 - 0.1846 Ha
64 BU 0 - 0.18498 Ha
65 BG 0 - 0.18546 Ha
66 BU 0 - 0.22269 Ha
67 AG 0 - 0.22985 Ha
68 BU 0 - 0.26218 Ha
69 BU 0 - 0.28173 Ha
70 AG 0 - 0.28486 Ha
71 AG 0 - 0.30218 Ha
72 BU 0 - 0.30604 Ha
73 AG 0 - 0.3337 Ha
74 BU 0 - 0.33507 Ha
75 BU 0 - 0.35196 Ha
76 AG 0 - 0.37112 Ha
77 AG 0 - 0.39806 Ha
78 BU 0 - 0.45365 Ha
79 AG 0 - 0.46674 Ha
80 BU 0 - 0.49941 Ha
81 AU 0 - 0.50972 Ha
82 BG 0 - 0.52623 Ha
83 BU 0 - 0.54788 Ha
84 AG 0 - 0.54978 Ha
85 AU 0 - 0.55366 Ha
86 BU 0 - 0.55967 Ha
87 AG 0 - 0.56242 Ha
88 AG 0 - 0.57057 Ha
89 BU 0 - 0.57077 Ha
90 BG 0 - 0.5835 Ha
91 AG 0 - 0.58864 Ha
92 BU 0 - 0.59428 Ha
93 AU 0 - 0.59921 Ha
94 AG 0 - 0.60098 Ha
95 AG 0 - 0.60316 Ha
96 BG 0 - 0.60441 Ha
97 BU 0 - 0.60709 Ha
98 BU 0 - 0.61761 Ha
99 AG 0 - 0.61819 Ha
100 BU 0 - 0.62772 Ha
101 AG 0 - 0.62791 Ha
102 BG 0 - 0.63797 Ha
103 AU 0 - 0.6459 Ha
104 AU 0 - 0.66609 Ha
105 BU 0 - 0.66713 Ha
106 BG 0 - 0.67995 Ha
107 AU 0 - 0.72728 Ha
108 BG 0 - 0.74947 Ha
109 BG 0 - 0.77059 Ha
110 AU 0 - 0.78911 Ha
111 AG 0 - 0.81514 Ha
112 BU 0 - 0.82118 Ha
113 BU 0 - 0.83405 Ha
114 AG 0 - 0.83834 Ha
115 BU 0 - 0.83981 Ha
116 AG 0 - 0.84104 Ha
117 BU 0 - 0.85194 Ha
118 AG 0 - 0.85842 Ha
119 AG 0 - 0.89586 Ha
120 AG 0 - 0.904 Ha
121 BU 0 - 0.91486 Ha
122 AG 0 - 0.92601 Ha
123 BU 0 - 0.93286 Ha
124 BU 0 - 0.93751 Ha
125 AG 0 - 0.94796 Ha
126 BU 0 - 0.96215 Ha
127 AG 0 - 0.97502 Ha
128 BU 0 - 1.009 Ha
129 AG 0 - 1.01593 Ha
130 AG 0 - 1.04365 Ha
131 BU 0 - 1.05651 Ha
132 BU 0 - 1.06263 Ha
133 AG 0 - 1.10256 Ha
134 BU 0 - 1.11296 Ha
135 AG 0 - 1.15119 Ha
136 BU 0 - 1.15136 Ha
137 BU 0 - 1.18142 Ha
138 AG 0 - 1.19102 Ha
139 BU 0 - 1.20268 Ha
140 AG 0 - 1.21557 Ha
141 AU 0 - 1.25095 Ha
142 BG 0 - 1.2579 Ha
143 AU 0 - 1.29906 Ha
144 AG 0 - 1.31713 Ha
145 BG 0 - 1.33614 Ha
146 BU 0 - 1.34316 Ha
147 BU 0 - 1.42587 Ha
148 AU 0 - 1.43042 Ha
149 BG 0 - 1.43771 Ha
150 AG 0 - 1.45587 Ha
151 BU 0 - 1.46295 Ha
152 AG 0 - 1.46554 Ha
153 AU 0 - 1.47619 Ha
154 BG 0 - 1.4841 Ha
155 AU 0 - 1.49362 Ha
156 BG 0 - 1.49433 Ha
157 AU 0 - 1.51395 Ha
158 BG 0 - 1.51468 Ha
159 AG 0 - 1.51721 Ha
160 AU 0 - 1.58343 Ha
161 BU 0 - 1.65338 Ha
162 AG 0 - 1.73595 Ha
163 BU 0 - 1.77748 Ha
164 BU 0 - 1.81434 Ha
165 AG 0 - 1.81479 Ha
166 BU 0 - 1.82027 Ha
167 AG 0 - 1.82665 Ha
168 BG 0 - 1.85436 Ha
169 AG 0 - 1.89858 Ha
170 BU 0 - 1.89934 Ha
171 BU 0 - 1.90985 Ha
172 AG 0 - 1.93137 Ha
173 AU 0 - 1.96569 Ha
174 AG 0 - 1.97758 Ha
175 AG 0 - 1.97955 Ha
176 BU 0 - 1.98111 Ha
177 BU 0 - 2.03311 Ha
178 AG 0 - 2.05181 Ha
179 BU 0 - 2.05299 Ha
180 BG 0 - 2.11903 Ha
181 BU 0 - 2.12192 Ha
182 AG 0 - 2.12655 Ha
183 AU 0 - 2.14413 Ha
184 BG 0 - 2.15431 Ha
185 AG 0 - 2.16208 Ha
186 BU 0 - 2.16631 Ha
187 AG 0 - 2.22045 Ha
188 BU 0 - 2.23344 Ha
189 AU 0 - 2.23516 Ha
190 BG 0 - 2.25652 Ha
191 AU 0 - 2.2963 Ha
192 BG 0 - 2.31125 Ha
193 AG 0 - 2.31338 Ha
194 AU 0 - 2.31366 Ha
195 BG 0 - 2.31955 Ha
196 BU 0 - 2.43523 Ha
197 AU 0 - 2.43818 Ha
198 AG 0 - 2.52132 Ha
199 BG 0 - 2.53124 Ha
200 BU 0 - 2.53898 Ha
201 BU 0 - 2.59088 Ha
202 AG 0 - 2.5955 Ha
203 AG 0 - 2.61518 Ha
204 AU 0 - 2.65124 Ha
205 BG 0 - 2.67248 Ha
206 BU 0 - 2.68962 Ha
207 BU 0 - 2.71693 Ha
208 AG 0 - 2.73826 Ha
209 AG 0 - 2.74861 Ha
210 BU 0 - 2.75849 Ha
211 AG 0 - 2.76077 Ha
212 BU 0 - 2.77065 Ha
213 AG 0 - 2.81004 Ha
214 BU 0 - 2.89994 Ha
215 AG 0 - 2.97321 Ha
216 BU 0 - 2.98495 Ha
217 AG 0 - 3.18718 Ha
218 BU 0 - 3.19514 Ha
219 BU 0 - 3.41075 Ha
220 AG 0 - 3.44116 Ha
221 AG 0 - 4.07525 Ha
222 BU 0 - 4.08816 Ha
223 AG 0 - 4.09948 Ha
224 BU 0 - 4.11088 Ha
225 AG 0 - 4.11844 Ha
226 BU 0 - 4.12212 Ha
227 AG 0 - 4.18904 Ha
228 BU 0 - 4.24489 Ha
229 AG 0 - 4.32968 Ha
230 BU 0 - 4.33224 Ha
231 AG 0 - 4.39095 Ha
232 BU 0 - 4.46509 Ha
233 AG 0 - 4.69245 Ha
234 BU 0 - 4.74355 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.20380  
2 C -0.20380  
3 C -0.07193  
4 C -0.21377  
5 C -0.23342  
6 C -0.23487  
7 C -0.23189  
8 C -0.21161  
9 H 0.23188  
10 H 0.23824  
11 H 0.23767  
12 H 0.23858  
13 H 0.23318  
14 H 0.22174  
15 C -0.07193  
16 C -0.21377  
17 C -0.23342  
18 C -0.23487  
19 C -0.23189  
20 C -0.21161  
21 H 0.23188  
22 H 0.23824  
23 H 0.23767  
24 H 0.23858  
25 H 0.23318  
26 H 0.22174  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999996411 - -10.191570977 Hartree
2 C1 Val(2s) 0.950091266 - -0.077485868 Hartree
3 C1 Ryd(3s) 0.001026215 - 1.236602572 Hartree
4 C1 Ryd(4s) 0.000058613 - 4.052615210 Hartree
5 C1 Val(2p) 1.115525065 - -0.023618923 Hartree
6 C1 Ryd(3p) 0.003744227 - 1.030594522 Hartree
7 C1 Val(2p) 1.124570254 - -0.001200042 Hartree
8 C1 Ryd(3p) 0.003817230 - 0.986081049 Hartree
9 C1 Val(2p) 1.000867931 - -0.100819823 Hartree
10 C1 Ryd(3p) 0.000640134 - 0.630644728 Hartree
11 C1 Ryd(3d) 0.001083179 - 2.431733168 Hartree
12 C1 Ryd(3d) 0.000245310 - 1.827372984 Hartree
13 C1 Ryd(3d) 0.000694412 - 1.922895240 Hartree
14 C1 Ryd(3d) 0.000733261 - 2.423478455 Hartree
15 C1 Ryd(3d) 0.000710902 - 2.262886736 Hartree
16 C2 Cor(1s) 1.999996411 - -10.191570977 Hartree
17 C2 Val(2s) 0.950091266 - -0.077485868 Hartree
18 C2 Ryd(3s) 0.001026215 - 1.236602572 Hartree
19 C2 Ryd(4s) 0.000058613 - 4.052615210 Hartree
20 C2 Val(2p) 1.115525065 - -0.023618923 Hartree
21 C2 Ryd(3p) 0.003744227 - 1.030594522 Hartree
22 C2 Val(2p) 1.124570254 - -0.001200042 Hartree
23 C2 Ryd(3p) 0.003817230 - 0.986081049 Hartree
24 C2 Val(2p) 1.000867931 - -0.100819823 Hartree
25 C2 Ryd(3p) 0.000640134 - 0.630644728 Hartree
26 C2 Ryd(3d) 0.001083179 - 2.431733168 Hartree
27 C2 Ryd(3d) 0.000245310 - 1.827372984 Hartree
28 C2 Ryd(3d) 0.000694412 - 1.922895240 Hartree
29 C2 Ryd(3d) 0.000733261 - 2.423478455 Hartree
30 C2 Ryd(3d) 0.000710902 - 2.262886736 Hartree
31 C3 Cor(1s) 1.999996595 - -10.198711545 Hartree
32 C3 Val(2s) 0.886306769 - -0.050849784 Hartree
33 C3 Ryd(3s) 0.000249597 - 1.060826885 Hartree
34 C3 Ryd(4s) 0.000078063 - 4.267885060 Hartree
35 C3 Val(2p) 1.082733116 - -0.002417399 Hartree
36 C3 Ryd(3p) 0.004566015 - 1.198451778 Hartree
37 C3 Val(2p) 1.086573175 - -0.005407327 Hartree
38 C3 Ryd(3p) 0.005688106 - 1.145852020 Hartree
39 C3 Val(2p) 1.002119252 - -0.092915223 Hartree
40 C3 Ryd(3p) 0.000383236 - 0.699855691 Hartree
41 C3 Ryd(3d) 0.000756601 - 2.470244225 Hartree
42 C3 Ryd(3d) 0.000594298 - 1.925688835 Hartree
43 C3 Ryd(3d) 0.000594230 - 1.927467493 Hartree
44 C3 Ryd(3d) 0.000782271 - 2.515280229 Hartree
45 C3 Ryd(3d) 0.000505121 - 2.324555140 Hartree
46 C4 Cor(1s) 1.999996440 - -10.188673940 Hartree
47 C4 Val(2s) 0.957350491 - -0.082391035 Hartree
48 C4 Ryd(3s) 0.000478574 - 1.246129572 Hartree
49 C4 Ryd(4s) 0.000067828 - 4.058229839 Hartree
50 C4 Val(2p) 1.165018913 - -0.030280957 Hartree
51 C4 Ryd(3p) 0.004389798 - 1.085404456 Hartree
52 C4 Val(2p) 1.079953443 - 0.001005930 Hartree
53 C4 Ryd(3p) 0.003600478 - 0.824750063 Hartree
54 C4 Val(2p) 0.998906227 - -0.100252710 Hartree
55 C4 Ryd(3p) 0.000589538 - 0.628501206 Hartree
56 C4 Ryd(3d) 0.000964783 - 2.414458545 Hartree
57 C4 Ryd(3d) 0.000380140 - 1.835167702 Hartree
58 C4 Ryd(3d) 0.000452153 - 1.914897290 Hartree
59 C4 Ryd(3d) 0.000887207 - 2.375444715 Hartree
60 C4 Ryd(3d) 0.000730403 - 2.261053503 Hartree
61 C5 Cor(1s) 1.999996357 - -10.189204960 Hartree
62 C5 Val(2s) 0.966012123 - -0.088021258 Hartree
63 C5 Ryd(3s) 0.000504706 - 1.327014130 Hartree
64 C5 Ryd(4s) 0.000050795 - 3.949965294 Hartree
65 C5 Val(2p) 1.060540144 - 0.008910267 Hartree
66 C5 Ryd(3p) 0.004122266 - 0.701046512 Hartree
67 C5 Val(2p) 1.196856646 - -0.038335189 Hartree
68 C5 Ryd(3p) 0.005137131 - 1.131547893 Hartree
69 C5 Val(2p) 0.996137490 - -0.098590691 Hartree
70 C5 Ryd(3p) 0.000581571 - 0.624981923 Hartree
71 C5 Ryd(3d) 0.000793637 - 2.390113798 Hartree
72 C5 Ryd(3d) 0.000561185 - 1.950558766 Hartree
73 C5 Ryd(3d) 0.000335837 - 1.800196508 Hartree
74 C5 Ryd(3d) 0.001058519 - 2.358288337 Hartree
75 C5 Ryd(3d) 0.000734042 - 2.253900936 Hartree
76 C6 Cor(1s) 1.999996377 - -10.189064105 Hartree
77 C6 Val(2s) 0.969135272 - -0.090877217 Hartree
78 C6 Ryd(3s) 0.000434937 - 1.307131010 Hartree
79 C6 Ryd(4s) 0.000048042 - 3.965258251 Hartree
80 C6 Val(2p) 1.158877983 - -0.025299164 Hartree
81 C6 Ryd(3p) 0.004670570 - 1.012179513 Hartree
82 C6 Val(2p) 1.093996330 - -0.004182907 Hartree
83 C6 Ryd(3p) 0.004213470 - 0.810532519 Hartree
84 C6 Val(2p) 0.999226300 - -0.099005784 Hartree
85 C6 Ryd(3p) 0.000820820 - 0.625467784 Hartree
86 C6 Ryd(3d) 0.001003385 - 2.360867528 Hartree
87 C6 Ryd(3d) 0.000392880 - 1.841068516 Hartree
88 C6 Ryd(3d) 0.000469072 - 1.907475528 Hartree
89 C6 Ryd(3d) 0.000854660 - 2.381163611 Hartree
90 C6 Ryd(3d) 0.000734017 - 2.244029430 Hartree
91 C7 Cor(1s) 1.999996367 - -10.189708329 Hartree
92 C7 Val(2s) 0.966423323 - -0.088786921 Hartree
93 C7 Ryd(3s) 0.000521513 - 1.305751778 Hartree
94 C7 Ryd(4s) 0.000052584 - 3.972758692 Hartree
95 C7 Val(2p) 1.163822624 - -0.026536170 Hartree
96 C7 Ryd(3p) 0.004879009 - 1.024089799 Hartree
97 C7 Val(2p) 1.092216458 - -0.002898634 Hartree
98 C7 Ryd(3p) 0.004394303 - 0.811509014 Hartree
99 C7 Val(2p) 0.995529218 - -0.098904701 Hartree
100 C7 Ryd(3p) 0.000557177 - 0.625261762 Hartree
101 C7 Ryd(3d) 0.000993074 - 2.372664256 Hartree
102 C7 Ryd(3d) 0.000403357 - 1.836263552 Hartree
103 C7 Ryd(3d) 0.000509791 - 1.914270889 Hartree
104 C7 Ryd(3d) 0.000861387 - 2.377756043 Hartree
105 C7 Ryd(3d) 0.000731866 - 2.249454685 Hartree
106 C8 Cor(1s) 1.999996396 - -10.188758312 Hartree
107 C8 Val(2s) 0.954293653 - -0.079273648 Hartree
108 C8 Ryd(3s) 0.000464535 - 1.266186610 Hartree
109 C8 Ryd(4s) 0.000064711 - 4.042001070 Hartree
110 C8 Val(2p) 1.056606172 - 0.011988799 Hartree
111 C8 Ryd(3p) 0.003073164 - 0.784657558 Hartree
112 C8 Val(2p) 1.191978858 - -0.038184045 Hartree
113 C8 Ryd(3p) 0.004566616 - 1.162418612 Hartree
114 C8 Val(2p) 0.996698859 - -0.099527875 Hartree
115 C8 Ryd(3p) 0.000484213 - 0.633443477 Hartree
116 C8 Ryd(3d) 0.000765092 - 2.425111251 Hartree
117 C8 Ryd(3d) 0.000501737 - 1.949419593 Hartree
118 C8 Ryd(3d) 0.000323633 - 1.803358448 Hartree
119 C8 Ryd(3d) 0.001071807 - 2.382380670 Hartree
120 C8 Ryd(3d) 0.000722470 - 2.271807024 Hartree
121 H9 Val(1s) 0.767170892 - 0.107056070 Hartree
122 H9 Ryd(2s) 0.000950022 - 0.652194432 Hartree
123 H10 Val(1s) 0.760924936 - 0.109346133 Hartree
124 H10 Ryd(2s) 0.000832186 - 0.577667396 Hartree
125 H11 Val(1s) 0.761534831 - 0.109663642 Hartree
126 H11 Ryd(2s) 0.000795567 - 0.576811514 Hartree
127 H12 Val(1s) 0.760588221 - 0.109471963 Hartree
128 H12 Ryd(2s) 0.000832729 - 0.577379924 Hartree
129 H13 Val(1s) 0.765754083 - 0.104219399 Hartree
130 H13 Ryd(2s) 0.001063539 - 0.600581834 Hartree
131 H14 Val(1s) 0.776974729 - 0.096728978 Hartree
132 H14 Ryd(2s) 0.001280459 - 0.702151088 Hartree
133 C15 Cor(1s) 1.999996595 - -10.198711545 Hartree
134 C15 Val(2s) 0.886306769 - -0.050849784 Hartree
135 C15 Ryd(3s) 0.000249597 - 1.060826885 Hartree
136 C15 Ryd(4s) 0.000078063 - 4.267885060 Hartree
137 C15 Val(2p) 1.082733116 - -0.002417399 Hartree
138 C15 Ryd(3p) 0.004566015 - 1.198451778 Hartree
139 C15 Val(2p) 1.086573175 - -0.005407327 Hartree
140 C15 Ryd(3p) 0.005688106 - 1.145852020 Hartree
141 C15 Val(2p) 1.002119252 - -0.092915223 Hartree
142 C15 Ryd(3p) 0.000383236 - 0.699855691 Hartree
143 C15 Ryd(3d) 0.000756601 - 2.470244225 Hartree
144 C15 Ryd(3d) 0.000594298 - 1.925688835 Hartree
145 C15 Ryd(3d) 0.000594230 - 1.927467493 Hartree
146 C15 Ryd(3d) 0.000782271 - 2.515280229 Hartree
147 C15 Ryd(3d) 0.000505121 - 2.324555140 Hartree
148 C16 Cor(1s) 1.999996440 - -10.188673940 Hartree
149 C16 Val(2s) 0.957350491 - -0.082391035 Hartree
150 C16 Ryd(3s) 0.000478574 - 1.246129572 Hartree
151 C16 Ryd(4s) 0.000067828 - 4.058229839 Hartree
152 C16 Val(2p) 1.165018913 - -0.030280957 Hartree
153 C16 Ryd(3p) 0.004389798 - 1.085404456 Hartree
154 C16 Val(2p) 1.079953443 - 0.001005930 Hartree
155 C16 Ryd(3p) 0.003600478 - 0.824750063 Hartree
156 C16 Val(2p) 0.998906227 - -0.100252710 Hartree
157 C16 Ryd(3p) 0.000589538 - 0.628501206 Hartree
158 C16 Ryd(3d) 0.000964783 - 2.414458545 Hartree
159 C16 Ryd(3d) 0.000380140 - 1.835167702 Hartree
160 C16 Ryd(3d) 0.000452153 - 1.914897290 Hartree
161 C16 Ryd(3d) 0.000887207 - 2.375444715 Hartree
162 C16 Ryd(3d) 0.000730403 - 2.261053503 Hartree
163 C17 Cor(1s) 1.999996357 - -10.189204960 Hartree
164 C17 Val(2s) 0.966012123 - -0.088021258 Hartree
165 C17 Ryd(3s) 0.000504706 - 1.327014129 Hartree
166 C17 Ryd(4s) 0.000050795 - 3.949965294 Hartree
167 C17 Val(2p) 1.060540144 - 0.008910267 Hartree
168 C17 Ryd(3p) 0.004122266 - 0.701046512 Hartree
169 C17 Val(2p) 1.196856646 - -0.038335189 Hartree
170 C17 Ryd(3p) 0.005137131 - 1.131547893 Hartree
171 C17 Val(2p) 0.996137490 - -0.098590691 Hartree
172 C17 Ryd(3p) 0.000581571 - 0.624981923 Hartree
173 C17 Ryd(3d) 0.000793637 - 2.390113798 Hartree
174 C17 Ryd(3d) 0.000561185 - 1.950558766 Hartree
175 C17 Ryd(3d) 0.000335837 - 1.800196508 Hartree
176 C17 Ryd(3d) 0.001058519 - 2.358288337 Hartree
177 C17 Ryd(3d) 0.000734042 - 2.253900936 Hartree
178 C18 Cor(1s) 1.999996377 - -10.189064105 Hartree
179 C18 Val(2s) 0.969135272 - -0.090877217 Hartree
180 C18 Ryd(3s) 0.000434937 - 1.307131011 Hartree
181 C18 Ryd(4s) 0.000048042 - 3.965258250 Hartree
182 C18 Val(2p) 1.158877983 - -0.025299164 Hartree
183 C18 Ryd(3p) 0.004670570 - 1.012179513 Hartree
184 C18 Val(2p) 1.093996330 - -0.004182907 Hartree
185 C18 Ryd(3p) 0.004213470 - 0.810532519 Hartree
186 C18 Val(2p) 0.999226300 - -0.099005784 Hartree
187 C18 Ryd(3p) 0.000820820 - 0.625467784 Hartree
188 C18 Ryd(3d) 0.001003385 - 2.360867528 Hartree
189 C18 Ryd(3d) 0.000392880 - 1.841068516 Hartree
190 C18 Ryd(3d) 0.000469072 - 1.907475528 Hartree
191 C18 Ryd(3d) 0.000854660 - 2.381163611 Hartree
192 C18 Ryd(3d) 0.000734017 - 2.244029430 Hartree
193 C19 Cor(1s) 1.999996367 - -10.189708329 Hartree
194 C19 Val(2s) 0.966423323 - -0.088786921 Hartree
195 C19 Ryd(3s) 0.000521513 - 1.305751778 Hartree
196 C19 Ryd(4s) 0.000052584 - 3.972758692 Hartree
197 C19 Val(2p) 1.163822624 - -0.026536170 Hartree
198 C19 Ryd(3p) 0.004879009 - 1.024089799 Hartree
199 C19 Val(2p) 1.092216458 - -0.002898634 Hartree
200 C19 Ryd(3p) 0.004394303 - 0.811509014 Hartree
201 C19 Val(2p) 0.995529218 - -0.098904701 Hartree
202 C19 Ryd(3p) 0.000557177 - 0.625261762 Hartree
203 C19 Ryd(3d) 0.000993074 - 2.372664256 Hartree
204 C19 Ryd(3d) 0.000403357 - 1.836263552 Hartree
205 C19 Ryd(3d) 0.000509791 - 1.914270889 Hartree
206 C19 Ryd(3d) 0.000861387 - 2.377756043 Hartree
207 C19 Ryd(3d) 0.000731866 - 2.249454685 Hartree
208 C20 Cor(1s) 1.999996396 - -10.188758312 Hartree
209 C20 Val(2s) 0.954293653 - -0.079273648 Hartree
210 C20 Ryd(3s) 0.000464535 - 1.266186611 Hartree
211 C20 Ryd(4s) 0.000064711 - 4.042001070 Hartree
212 C20 Val(2p) 1.056606172 - 0.011988799 Hartree
213 C20 Ryd(3p) 0.003073164 - 0.784657558 Hartree
214 C20 Val(2p) 1.191978858 - -0.038184045 Hartree
215 C20 Ryd(3p) 0.004566616 - 1.162418612 Hartree
216 C20 Val(2p) 0.996698859 - -0.099527875 Hartree
217 C20 Ryd(3p) 0.000484213 - 0.633443477 Hartree
218 C20 Ryd(3d) 0.000765092 - 2.425111251 Hartree
219 C20 Ryd(3d) 0.000501737 - 1.949419593 Hartree
220 C20 Ryd(3d) 0.000323633 - 1.803358448 Hartree
221 C20 Ryd(3d) 0.001071807 - 2.382380670 Hartree
222 C20 Ryd(3d) 0.000722470 - 2.271807024 Hartree
223 H21 Val(1s) 0.767170892 - 0.107056070 Hartree
224 H21 Ryd(2s) 0.000950022 - 0.652194432 Hartree
225 H22 Val(1s) 0.760924936 - 0.109346133 Hartree
226 H22 Ryd(2s) 0.000832186 - 0.577667396 Hartree
227 H23 Val(1s) 0.761534831 - 0.109663642 Hartree
228 H23 Ryd(2s) 0.000795567 - 0.576811514 Hartree
229 H24 Val(1s) 0.760588221 - 0.109471963 Hartree
230 H24 Ryd(2s) 0.000832729 - 0.577379924 Hartree
231 H25 Val(1s) 0.765754083 - 0.104219399 Hartree
232 H25 Ryd(2s) 0.001063539 - 0.600581834 Hartree
233 H26 Val(1s) 0.776974729 - 0.096728978 Hartree
234 H26 Ryd(2s) 0.001280459 - 0.702151088 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999996411 - -10.191570977 Hartree
2 CR(1)C2 s(100.00%) 1.999996411 - -10.191570977 Hartree
3 CR(1)C3 s(100.00%) 1.999996595 - -10.198711545 Hartree
4 CR(1)C4 s(100.00%) 1.999996440 - -10.188673940 Hartree
5 CR(1)C5 s(100.00%) 1.999996357 - -10.189204960 Hartree
6 CR(1)C6 s(100.00%) 1.999996377 - -10.189064105 Hartree
7 CR(1)C7 s(100.00%) 1.999996367 - -10.189708329 Hartree
8 CR(1)C8 s(100.00%) 1.999996396 - -10.188758312 Hartree
9 CR(1)C15 s(100.00%) 1.999996595 - -10.198711545 Hartree
10 CR(1)C16 s(100.00%) 1.999996440 - -10.188673940 Hartree
11 CR(1)C17 s(100.00%) 1.999996357 - -10.189204960 Hartree
12 CR(1)C18 s(100.00%) 1.999996377 - -10.189064105 Hartree
13 CR(1)C19 s(100.00%) 1.999996367 - -10.189708329 Hartree
14 CR(1)C20 s(100.00%) 1.999996396 - -10.188758312 Hartree
15 BD(1)C1(C2) 1s(38.51%)p1.60(61.43%)d0.00(0.06%) 0.997124232 - 0.033799639 Hartree
16 BD(1)C2(C1) 2s(38.51%)p1.60(61.43%)d0.00(0.06%) 0.997124232 - 0.033799639 Hartree
17 BD(2)C1(C2) 1s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.001299208 - -0.100354673 Hartree
18 BD(2)C2(C1) 2s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.001299208 - -0.100354673 Hartree
19 BD(1)C1(C15) 1s(34.25%)p1.92(65.69%)d0.00(0.06%) 0.979468722 - -0.014209862 Hartree
20 BD(1)C15(C1) 15s(32.54%)p2.07(67.41%)d0.00(0.05%) 1.018102301 - -0.032742534 Hartree
21 BD(1)C1(H26) 1s(27.23%)p2.67(72.69%)d0.00(0.08%) 1.216750851 - -0.105400116 Hartree
22 BD(1)H26(C1) 26s(100.00%) 0.776970896 - 0.097935826 Hartree
23 BD(1)C2(C3) 2s(34.25%)p1.92(65.69%)d0.00(0.06%) 0.979468722 - -0.014209862 Hartree
24 BD(1)C3(C2) 3s(32.54%)p2.07(67.41%)d0.00(0.05%) 1.018102301 - -0.032742534 Hartree
25 BD(1)C2(H14) 2s(27.23%)p2.67(72.69%)d0.00(0.08%) 1.216750851 - -0.105400116 Hartree
26 BD(1)H14(C2) 14s(100.00%) 0.776970896 - 0.097935826 Hartree
27 BD(1)C3(C4) 3s(33.47%)p1.99(66.48%)d0.00(0.05%) 1.019160060 - -0.008895552 Hartree
28 BD(1)C4(C3) 4s(35.39%)p1.82(64.55%)d0.00(0.07%) 0.976283268 - 0.010120170 Hartree
29 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.002064705 - -0.092559772 Hartree
30 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.999166079 - -0.100147787 Hartree
31 BD(1)C3(C8) 3s(33.93%)p1.95(66.02%)d0.00(0.05%) 1.020134074 - -0.010592454 Hartree
32 BD(1)C8(C3) 8s(35.12%)p1.85(64.82%)d0.00(0.07%) 0.978192848 - 0.011505609 Hartree
33 BD(1)C4(C5) 4s(35.90%)p1.78(64.04%)d0.00(0.06%) 1.000246063 - 0.005084884 Hartree
34 BD(1)C5(C4) 5s(35.49%)p1.82(64.45%)d0.00(0.07%) 0.993961729 - 0.008449282 Hartree
35 BD(1)C4(H13) 4s(28.64%)p2.49(71.29%)d0.00(0.08%) 1.229927758 - -0.110321313 Hartree
36 BD(1)H13(C4) 13s(100.00%) 0.765751143 - 0.105273144 Hartree
37 BD(1)C5(C6) 5s(35.41%)p1.82(64.53%)d0.00(0.06%) 0.999638436 - 0.003575377 Hartree
38 BD(1)C6(C5) 6s(35.38%)p1.82(64.55%)d0.00(0.06%) 0.996219599 - 0.005423729 Hartree
39 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.996563470 - -0.099201791 Hartree
40 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.999720046 - -0.099715550 Hartree
41 BD(1)C5(H12) 5s(29.04%)p2.44(70.88%)d0.00(0.07%) 1.234794210 - -0.110986301 Hartree
42 BD(1)H12(C5) 12s(100.00%) 0.760586583 - 0.110265121 Hartree
43 BD(1)C6(C7) 6s(35.25%)p1.84(64.69%)d0.00(0.06%) 0.996433527 - 0.003766108 Hartree
44 BD(1)C7(C6) 7s(35.34%)p1.83(64.59%)d0.00(0.06%) 0.999679891 - 0.001667693 Hartree
45 BD(1)C6(H11) 6s(29.30%)p2.41(70.63%)d0.00(0.07%) 1.234336196 - -0.110982404 Hartree
46 BD(1)H11(C6) 11s(100.00%) 0.761533238 - 0.110446302 Hartree
47 BD(1)C7(C8) 7s(35.62%)p1.81(64.31%)d0.00(0.07%) 0.993253482 - 0.009442736 Hartree
48 BD(1)C8(C7) 8s(36.01%)p1.78(63.93%)d0.00(0.06%) 1.000522754 - 0.007576749 Hartree
49 BD(2)C7(C8) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.995956690 - -0.099538135 Hartree
50 BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.996975903 - -0.099276952 Hartree
51 BD(1)C7(H10) 7s(28.97%)p2.45(70.96%)d0.00(0.08%) 1.234474749 - -0.110850071 Hartree
52 BD(1)H10(C7) 10s(100.00%) 0.760923283 - 0.110143010 Hartree
53 BD(1)C8(H9) 8s(28.80%)p2.47(71.13%)d0.00(0.08%) 1.228197250 - -0.108505205 Hartree
54 BD(1)H9(C8) 9s(100.00%) 0.767168708 - 0.107972419 Hartree
55 BD(1)C15(C16) 15s(33.47%)p1.99(66.48%)d0.00(0.05%) 1.019160060 - -0.008895552 Hartree
56 BD(1)C16(C15) 16s(35.39%)p1.82(64.55%)d0.00(0.07%) 0.976283268 - 0.010120170 Hartree
57 BD(2)C15(C16) 15s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.002064705 - -0.092559772 Hartree
58 BD(2)C16(C15) 16s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.999166079 - -0.100147787 Hartree
59 BD(1)C15(C20) 15s(33.93%)p1.95(66.02%)d0.00(0.05%) 1.020134074 - -0.010592454 Hartree
60 BD(1)C20(C15) 20s(35.12%)p1.85(64.82%)d0.00(0.07%) 0.978192848 - 0.011505609 Hartree
61 BD(1)C16(C17) 16s(35.90%)p1.78(64.04%)d0.00(0.06%) 1.000246063 - 0.005084884 Hartree
62 BD(1)C17(C16) 17s(35.49%)p1.82(64.45%)d0.00(0.07%) 0.993961729 - 0.008449282 Hartree
63 BD(1)C16(H25) 16s(28.64%)p2.49(71.29%)d0.00(0.08%) 1.229927758 - -0.110321313 Hartree
64 BD(1)H25(C16) 25s(100.00%) 0.765751143 - 0.105273144 Hartree
65 BD(1)C17(C18) 17s(35.41%)p1.82(64.53%)d0.00(0.06%) 0.999638436 - 0.003575377 Hartree
66 BD(1)C18(C17) 18s(35.38%)p1.82(64.55%)d0.00(0.06%) 0.996219599 - 0.005423729 Hartree
67 BD(2)C17(C18) 17s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.996563470 - -0.099201791 Hartree
68 BD(2)C18(C17) 18s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.999720046 - -0.099715550 Hartree
69 BD(1)C17(H24) 17s(29.04%)p2.44(70.88%)d0.00(0.07%) 1.234794210 - -0.110986301 Hartree
70 BD(1)H24(C17) 24s(100.00%) 0.760586583 - 0.110265121 Hartree
71 BD(1)C18(C19) 18s(35.25%)p1.84(64.69%)d0.00(0.06%) 0.996433527 - 0.003766108 Hartree
72 BD(1)C19(C18) 19s(35.34%)p1.83(64.59%)d0.00(0.06%) 0.999679891 - 0.001667693 Hartree
73 BD(1)C18(H23) 18s(29.30%)p2.41(70.63%)d0.00(0.07%) 1.234336196 - -0.110982404 Hartree
74 BD(1)H23(C18) 23s(100.00%) 0.761533238 - 0.110446302 Hartree
75 BD(1)C19(C20) 19s(35.62%)p1.81(64.31%)d0.00(0.07%) 0.993253482 - 0.009442736 Hartree
76 BD(1)C20(C19) 20s(36.01%)p1.78(63.93%)d0.00(0.06%) 1.000522754 - 0.007576749 Hartree
77 BD(2)C19(C20) 19s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.995956690 - -0.099538135 Hartree
78 BD(2)C20(C19) 20s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.996975903 - -0.099276952 Hartree
79 BD(1)C19(H22) 19s(28.97%)p2.45(70.96%)d0.00(0.08%) 1.234474749 - -0.110850071 Hartree
80 BD(1)H22(C19) 22s(100.00%) 0.760923283 - 0.110143010 Hartree
81 BD(1)C20(H21) 20s(28.80%)p2.47(71.13%)d0.00(0.08%) 1.228197250 - -0.108505205 Hartree
82 BD(1)H21(C20) 21s(100.00%) 0.767168708 - 0.107972419 Hartree
83 RY(1)C1 s(0.78%)p99.99(94.19%)d6.47(5.04%) 0.005163083 - 1.239927057 Hartree
84 RY(2)C1 s(1.98%)p47.36(93.77%)d2.15(4.25%) 0.002429077 - 0.967926617 Hartree
85 RY(3)C1 s(0.00%)p1.00(50.65%)d0.97(49.35%) 0.000849943 - 1.276981995 Hartree
86 RY(4)C1 s(88.20%)p0.03(2.69%)d0.10(9.11%) 0.000302443 - 1.306116564 Hartree
87 RY(5)C1 s(0.00%)p1.00(49.17%)d1.03(50.83%) 0.000288897 - 1.308304212 Hartree
88 RY(6)C1 s(63.11%)p0.03(1.67%)d0.56(35.22%) 0.000074870 - 3.256176387 Hartree
89 RY(7)C1 s(7.06%)p0.70(4.95%)d12.46(87.99%) 0.000030407 - 2.210225211 Hartree
90 RY(8)C1 s(36.67%)p0.08(2.90%)d1.65(60.43%) 0.000014443 - 3.128554269 Hartree
91 RY(9)C1 s(0.00%)p1.00(0.24%)d99.99(99.76%) 0.000009739 - 1.795161594 Hartree
92 RY(10)C1 s(2.22%)p0.01(0.01%)d44.03(97.77%) 0.000002081 - 2.298571114 Hartree
93 RY(1)C2 s(0.78%)p99.99(94.19%)d6.47(5.04%) 0.005163083 - 1.239927057 Hartree
94 RY(2)C2 s(1.98%)p47.36(93.77%)d2.15(4.25%) 0.002429077 - 0.967926617 Hartree
95 RY(3)C2 s(0.00%)p1.00(50.65%)d0.97(49.35%) 0.000849943 - 1.276981995 Hartree
96 RY(4)C2 s(88.20%)p0.03(2.69%)d0.10(9.11%) 0.000302443 - 1.306116564 Hartree
97 RY(5)C2 s(0.00%)p1.00(49.17%)d1.03(50.83%) 0.000288897 - 1.308304212 Hartree
98 RY(6)C2 s(63.11%)p0.03(1.67%)d0.56(35.22%) 0.000074870 - 3.256176388 Hartree
99 RY(7)C2 s(7.06%)p0.70(4.95%)d12.46(87.99%) 0.000030407 - 2.210225211 Hartree
100 RY(8)C2 s(36.67%)p0.08(2.90%)d1.65(60.43%) 0.000014443 - 3.128554269 Hartree
101 RY(9)C2 s(0.00%)p1.00(0.24%)d99.99(99.76%) 0.000009739 - 1.795161594 Hartree
102 RY(10)C2 s(2.22%)p0.01(0.01%)d44.03(97.77%) 0.000002081 - 2.298571113 Hartree
103 RY(1)C3 s(0.27%)p99.99(95.89%)d14.11(3.83%) 0.005682012 - 1.228631612 Hartree
104 RY(2)C3 s(1.01%)p91.89(92.86%)d6.07(6.13%) 0.004719909 - 1.329734549 Hartree
105 RY(3)C3 s(0.00%)p1.00(13.54%)d6.38(86.46%) 0.000729502 - 1.757317756 Hartree
106 RY(4)C3 s(0.00%)p1.00(10.16%)d8.85(89.84%) 0.000612211 - 1.809859527 Hartree
107 RY(5)C3 s(0.00%)p1.00(76.33%)d0.31(23.67%) 0.000284598 - 0.985479286 Hartree
108 RY(6)C3 s(76.19%)p0.03(2.57%)d0.28(21.24%) 0.000205849 - 1.446088906 Hartree
109 RY(7)C3 s(40.84%)p0.05(1.94%)d1.40(57.23%) 0.000138777 - 2.350957915 Hartree
110 RY(8)C3 s(61.17%)p0.03(1.61%)d0.61(37.22%) 0.000070839 - 3.565648992 Hartree
111 RY(9)C3 s(16.96%)p0.31(5.21%)d4.59(77.83%) 0.000023800 - 2.684582152 Hartree
112 RY(10)C3 s(3.62%)p0.00(0.00%)d26.60(96.37%) 0.000001214 - 2.371007240 Hartree
113 RY(1)C4 s(0.01%)p99.99(93.05%)d99.99(6.94%) 0.004709428 - 1.287189039 Hartree
114 RY(2)C4 s(0.15%)p99.99(96.76%)d20.48(3.09%) 0.001983729 - 0.817135982 Hartree
115 RY(3)C4 s(0.00%)p1.00(9.76%)d9.24(90.24%) 0.000643798 - 1.816671176 Hartree
116 RY(4)C4 s(0.00%)p1.00(84.71%)d0.18(15.29%) 0.000501835 - 0.800737103 Hartree
117 RY(5)C4 s(89.71%)p0.01(0.74%)d0.11(9.56%) 0.000167609 - 1.162181466 Hartree
118 RY(6)C4 s(13.96%)p0.16(2.29%)d6.00(83.75%) 0.000083361 - 2.403595479 Hartree
119 RY(7)C4 s(83.65%)p0.01(1.16%)d0.18(15.19%) 0.000035836 - 3.778705609 Hartree
120 RY(8)C4 s(0.00%)p1.00(5.56%)d16.97(94.44%) 0.000016347 - 1.761052994 Hartree
121 RY(9)C4 s(10.83%)p0.52(5.68%)d7.71(83.48%) 0.000004334 - 2.436639951 Hartree
122 RY(10)C4 s(1.76%)p0.26(0.45%)d55.43(97.78%) 0.000000534 - 2.363473365 Hartree
123 RY(1)C5 s(0.07%)p99.99(92.72%)d99.99(7.21%) 0.004679026 - 1.269996870 Hartree
124 RY(2)C5 s(0.39%)p99.99(98.57%)d2.66(1.04%) 0.002428809 - 0.719255777 Hartree
125 RY(3)C5 s(0.00%)p1.00(0.23%)d99.99(99.77%) 0.000664204 - 1.947116265 Hartree
126 RY(4)C5 s(0.00%)p1.00(89.39%)d0.12(10.61%) 0.000387004 - 0.718851209 Hartree
127 RY(5)C5 s(96.73%)p0.00(0.26%)d0.03(3.02%) 0.000143889 - 1.060681806 Hartree
128 RY(6)C5 s(1.87%)p0.66(1.22%)d51.90(96.91%) 0.000115243 - 2.331973641 Hartree
129 RY(7)C5 s(98.35%)p0.00(0.03%)d0.02(1.62%) 0.000044994 - 4.207909741 Hartree
130 RY(8)C5 s(0.26%)p27.27(7.05%)d99.99(92.69%) 0.000003095 - 2.160241223 Hartree
131 RY(9)C5 s(0.00%)p1.00(10.42%)d8.60(89.58%) 0.000001405 - 1.710380822 Hartree
132 RY(10)C5 s(2.40%)p0.12(0.29%)d40.49(97.31%) 0.000000579 - 2.343333305 Hartree
133 RY(1)C6 s(0.16%)p99.99(92.21%)d46.70(7.62%) 0.004536037 - 1.274117848 Hartree
134 RY(2)C6 s(0.00%)p1.00(98.89%)d0.01(1.11%) 0.002175902 - 0.713557892 Hartree
135 RY(3)C6 s(0.00%)p1.00(19.21%)d4.20(80.79%) 0.000627370 - 1.683975244 Hartree
136 RY(4)C6 s(0.00%)p1.00(72.17%)d0.39(27.83%) 0.000560894 - 0.960813406 Hartree
137 RY(5)C6 s(10.09%)p0.11(1.09%)d8.80(88.82%) 0.000115412 - 2.217275334 Hartree
138 RY(6)C6 s(88.29%)p0.00(0.16%)d0.13(11.55%) 0.000109107 - 1.138603346 Hartree
139 RY(7)C6 s(98.31%)p0.00(0.01%)d0.02(1.69%) 0.000039678 - 4.226073438 Hartree
140 RY(8)C6 s(0.09%)p82.91(7.43%)d99.99(92.48%) 0.000003063 - 2.151887805 Hartree
141 RY(9)C6 s(0.00%)p1.00(8.66%)d10.55(91.34%) 0.000000762 - 1.729932944 Hartree
142 RY(10)C6 s(3.13%)p0.11(0.34%)d30.86(96.53%) 0.000000146 - 2.341079477 Hartree
143 RY(1)C7 s(0.09%)p99.99(92.80%)d75.35(7.10%) 0.004738586 - 1.268908389 Hartree
144 RY(2)C7 s(0.44%)p99.99(98.51%)d2.42(1.05%) 0.002417017 - 0.724288962 Hartree
145 RY(3)C7 s(0.00%)p1.00(0.25%)d99.99(99.75%) 0.000676012 - 1.948561762 Hartree
146 RY(4)C7 s(0.00%)p1.00(88.91%)d0.12(11.09%) 0.000364312 - 0.723833597 Hartree
147 RY(5)C7 s(96.51%)p0.00(0.29%)d0.03(3.20%) 0.000165468 - 1.052619512 Hartree
148 RY(6)C7 s(2.13%)p0.58(1.24%)d45.46(96.63%) 0.000118424 - 2.329310122 Hartree
149 RY(7)C7 s(97.71%)p0.00(0.05%)d0.02(2.24%) 0.000044788 - 4.209496791 Hartree
150 RY(8)C7 s(0.40%)p17.93(7.10%)d99.99(92.50%) 0.000003450 - 2.173156269 Hartree
151 RY(9)C7 s(0.00%)p1.00(10.88%)d8.19(89.12%) 0.000002528 - 1.704034279 Hartree
152 RY(10)C7 s(2.79%)p0.05(0.14%)d34.76(97.07%) 0.000000288 - 2.337722138 Hartree
153 RY(1)C8 s(0.02%)p99.99(92.62%)d99.99(7.37%) 0.004350219 - 1.291913532 Hartree
154 RY(2)C8 s(0.18%)p99.99(97.35%)d14.05(2.48%) 0.002043457 - 0.843157459 Hartree
155 RY(3)C8 s(0.00%)p1.00(7.02%)d13.24(92.98%) 0.000590297 - 1.853857471 Hartree
156 RY(4)C8 s(0.00%)p1.00(85.45%)d0.17(14.55%) 0.000430275 - 0.785989604 Hartree
157 RY(5)C8 s(95.62%)p0.01(0.48%)d0.04(3.90%) 0.000161229 - 1.091071091 Hartree
158 RY(6)C8 s(10.92%)p0.18(1.95%)d7.98(87.13%) 0.000085359 - 2.494383725 Hartree
159 RY(7)C8 s(72.78%)p0.03(1.97%)d0.35(25.25%) 0.000037290 - 3.610882582 Hartree
160 RY(8)C8 s(18.94%)p0.30(5.75%)d3.97(75.30%) 0.000015960 - 2.656926841 Hartree
161 RY(9)C8 s(0.00%)p1.00(7.56%)d12.22(92.44%) 0.000011967 - 1.746123520 Hartree
162 RY(10)C8 s(1.62%)p0.00(0.00%)d60.75(98.38%) 0.000000714 - 2.330181518 Hartree
163 RY(1)H9 s(100.00%) 0.000952206 - 0.651278083 Hartree
164 RY(1)H10 s(100.00%) 0.000833839 - 0.576870520 Hartree
165 RY(1)H11 s(100.00%) 0.000797161 - 0.576028855 Hartree
166 RY(1)H12 s(100.00%) 0.000834367 - 0.576586766 Hartree
167 RY(1)H13 s(100.00%) 0.001066479 - 0.599528088 Hartree
168 RY(1)H14 s(100.00%) 0.001284292 - 0.700944240 Hartree
169 RY(1)C15 s(0.27%)p99.99(95.89%)d14.11(3.83%) 0.005682012 - 1.228631612 Hartree
170 RY(2)C15 s(1.01%)p91.89(92.86%)d6.07(6.13%) 0.004719909 - 1.329734549 Hartree
171 RY(3)C15 s(0.00%)p1.00(13.54%)d6.38(86.46%) 0.000729502 - 1.757317756 Hartree
172 RY(4)C15 s(0.00%)p1.00(10.16%)d8.85(89.84%) 0.000612211 - 1.809859527 Hartree
173 RY(5)C15 s(0.00%)p1.00(76.33%)d0.31(23.67%) 0.000284598 - 0.985479286 Hartree
174 RY(6)C15 s(76.19%)p0.03(2.57%)d0.28(21.24%) 0.000205849 - 1.446088907 Hartree
175 RY(7)C15 s(40.84%)p0.05(1.94%)d1.40(57.23%) 0.000138777 - 2.350957913 Hartree
176 RY(8)C15 s(61.17%)p0.03(1.61%)d0.61(37.22%) 0.000070839 - 3.565648992 Hartree
177 RY(9)C15 s(16.96%)p0.31(5.21%)d4.59(77.83%) 0.000023800 - 2.684582152 Hartree
178 RY(10)C15 s(3.62%)p0.00(0.00%)d26.60(96.37%) 0.000001214 - 2.371007241 Hartree
179 RY(1)C16 s(0.01%)p99.99(93.05%)d99.99(6.94%) 0.004709428 - 1.287189039 Hartree
180 RY(2)C16 s(0.15%)p99.99(96.76%)d20.48(3.09%) 0.001983729 - 0.817135982 Hartree
181 RY(3)C16 s(0.00%)p1.00(9.76%)d9.24(90.24%) 0.000643798 - 1.816671176 Hartree
182 RY(4)C16 s(0.00%)p1.00(84.71%)d0.18(15.29%) 0.000501835 - 0.800737103 Hartree
183 RY(5)C16 s(89.71%)p0.01(0.74%)d0.11(9.56%) 0.000167609 - 1.162181466 Hartree
184 RY(6)C16 s(13.96%)p0.16(2.29%)d6.00(83.75%) 0.000083361 - 2.403595478 Hartree
185 RY(7)C16 s(83.65%)p0.01(1.16%)d0.18(15.19%) 0.000035836 - 3.778705609 Hartree
186 RY(8)C16 s(0.00%)p1.00(5.56%)d16.97(94.44%) 0.000016347 - 1.761052994 Hartree
187 RY(9)C16 s(10.83%)p0.52(5.68%)d7.71(83.48%) 0.000004334 - 2.436639951 Hartree
188 RY(10)C16 s(1.76%)p0.26(0.45%)d55.43(97.78%) 0.000000534 - 2.363473365 Hartree
189 RY(1)C17 s(0.07%)p99.99(92.72%)d99.99(7.21%) 0.004679026 - 1.269996870 Hartree
190 RY(2)C17 s(0.39%)p99.99(98.57%)d2.66(1.04%) 0.002428809 - 0.719255777 Hartree
191 RY(3)C17 s(0.00%)p1.00(0.23%)d99.99(99.77%) 0.000664204 - 1.947116265 Hartree
192 RY(4)C17 s(0.00%)p1.00(89.39%)d0.12(10.61%) 0.000387004 - 0.718851209 Hartree
193 RY(5)C17 s(96.73%)p0.00(0.26%)d0.03(3.02%) 0.000143889 - 1.060681806 Hartree
194 RY(6)C17 s(1.87%)p0.66(1.22%)d51.90(96.91%) 0.000115243 - 2.331973640 Hartree
195 RY(7)C17 s(98.35%)p0.00(0.03%)d0.02(1.62%) 0.000044994 - 4.207909741 Hartree
196 RY(8)C17 s(0.26%)p27.27(7.05%)d99.99(92.69%) 0.000003095 - 2.160241224 Hartree
197 RY(9)C17 s(0.00%)p1.00(10.42%)d8.60(89.58%) 0.000001405 - 1.710380822 Hartree
198 RY(10)C17 s(2.40%)p0.12(0.29%)d40.49(97.31%) 0.000000579 - 2.343333304 Hartree
199 RY(1)C18 s(0.16%)p99.99(92.21%)d46.70(7.62%) 0.004536037 - 1.274117848 Hartree
200 RY(2)C18 s(0.00%)p1.00(98.89%)d0.01(1.11%) 0.002175902 - 0.713557892 Hartree
201 RY(3)C18 s(0.00%)p1.00(19.21%)d4.20(80.79%) 0.000627370 - 1.683975244 Hartree
202 RY(4)C18 s(0.00%)p1.00(72.17%)d0.39(27.83%) 0.000560894 - 0.960813406 Hartree
203 RY(5)C18 s(10.09%)p0.11(1.09%)d8.80(88.82%) 0.000115412 - 2.217275338 Hartree
204 RY(6)C18 s(88.29%)p0.00(0.16%)d0.13(11.55%) 0.000109107 - 1.138603342 Hartree
205 RY(7)C18 s(98.31%)p0.00(0.01%)d0.02(1.69%) 0.000039678 - 4.226073438 Hartree
206 RY(8)C18 s(0.09%)p82.91(7.43%)d99.99(92.48%) 0.000003063 - 2.151887805 Hartree
207 RY(9)C18 s(0.00%)p1.00(8.66%)d10.55(91.34%) 0.000000762 - 1.729932944 Hartree
208 RY(10)C18 s(3.13%)p0.11(0.34%)d30.86(96.53%) 0.000000146 - 2.341079476 Hartree
209 RY(1)C19 s(0.09%)p99.99(92.80%)d75.35(7.10%) 0.004738586 - 1.268908389 Hartree
210 RY(2)C19 s(0.44%)p99.99(98.51%)d2.42(1.05%) 0.002417017 - 0.724288962 Hartree
211 RY(3)C19 s(0.00%)p1.00(0.25%)d99.99(99.75%) 0.000676012 - 1.948561762 Hartree
212 RY(4)C19 s(0.00%)p1.00(88.91%)d0.12(11.09%) 0.000364312 - 0.723833597 Hartree
213 RY(5)C19 s(96.51%)p0.00(0.29%)d0.03(3.20%) 0.000165468 - 1.052619512 Hartree
214 RY(6)C19 s(2.13%)p0.58(1.24%)d45.46(96.63%) 0.000118424 - 2.329310122 Hartree
215 RY(7)C19 s(97.71%)p0.00(0.05%)d0.02(2.24%) 0.000044788 - 4.209496791 Hartree
216 RY(8)C19 s(0.40%)p17.93(7.10%)d99.99(92.50%) 0.000003450 - 2.173156269 Hartree
217 RY(9)C19 s(0.00%)p1.00(10.88%)d8.19(89.12%) 0.000002528 - 1.704034279 Hartree
218 RY(10)C19 s(2.79%)p0.05(0.14%)d34.76(97.07%) 0.000000288 - 2.337722139 Hartree
219 RY(1)C20 s(0.02%)p99.99(92.62%)d99.99(7.37%) 0.004350219 - 1.291913532 Hartree
220 RY(2)C20 s(0.18%)p99.99(97.35%)d14.05(2.48%) 0.002043457 - 0.843157459 Hartree
221 RY(3)C20 s(0.00%)p1.00(7.02%)d13.24(92.98%) 0.000590297 - 1.853857471 Hartree
222 RY(4)C20 s(0.00%)p1.00(85.45%)d0.17(14.55%) 0.000430275 - 0.785989604 Hartree
223 RY(5)C20 s(95.62%)p0.01(0.48%)d0.04(3.90%) 0.000161229 - 1.091071091 Hartree
224 RY(6)C20 s(10.92%)p0.18(1.95%)d7.98(87.13%) 0.000085359 - 2.494383725 Hartree
225 RY(7)C20 s(72.78%)p0.03(1.97%)d0.35(25.25%) 0.000037290 - 3.610882581 Hartree
226 RY(8)C20 s(18.94%)p0.30(5.75%)d3.97(75.30%) 0.000015960 - 2.656926841 Hartree
227 RY(9)C20 s(0.00%)p1.00(7.56%)d12.22(92.44%) 0.000011967 - 1.746123520 Hartree
228 RY(10)C20 s(1.62%)p0.00(0.00%)d60.75(98.38%) 0.000000714 - 2.330181518 Hartree
229 RY(1)H21 s(100.00%) 0.000952206 - 0.651278083 Hartree
230 RY(1)H22 s(100.00%) 0.000833839 - 0.576870520 Hartree
231 RY(1)H23 s(100.00%) 0.000797161 - 0.576028855 Hartree
232 RY(1)H24 s(100.00%) 0.000834367 - 0.576586766 Hartree
233 RY(1)H25 s(100.00%) 0.001066479 - 0.599528088 Hartree
234 RY(1)H26 s(100.00%) 0.001284292 - 0.700944240 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999996411 - -10.191570977 Hartree
2 CR(1)C2 2 1.999996411 - -10.191570977 Hartree
3 CR(1)C3 3 1.999996595 - -10.198711545 Hartree
4 CR(1)C4 4 1.999996440 - -10.188673940 Hartree
5 CR(1)C5 5 1.999996357 - -10.189204960 Hartree
6 CR(1)C6 6 1.999996377 - -10.189064105 Hartree
7 CR(1)C7 7 1.999996367 - -10.189708329 Hartree
8 CR(1)C8 8 1.999996396 - -10.188758312 Hartree
9 CR(1)C15 9 1.999996595 - -10.198711545 Hartree
10 CR(1)C16 10 1.999996440 - -10.188673940 Hartree
11 CR(1)C17 11 1.999996357 - -10.189204960 Hartree
12 CR(1)C18 12 1.999996377 - -10.189064105 Hartree
13 CR(1)C19 13 1.999996367 - -10.189708329 Hartree
14 CR(1)C20 14 1.999996396 - -10.188758312 Hartree
15 BD(1)C1-C2 15, 16 1.982813571 - -0.603612192 Hartree
16 BD(2)C1-C2 17, 18 1.866832801 - -0.257224970 Hartree
17 BD(1)C1-C15 19, 20 1.976471247 - -0.553242595 Hartree
18 BD(1)C1-H26 21, 22 1.977528051 - -0.476240812 Hartree
19 BD(1)C2-C3 23, 24 1.976471247 - -0.553242595 Hartree
20 BD(1)C2-H14 25, 26 1.977528051 - -0.476240812 Hartree
21 BD(1)C3-C4 27, 28 1.976032800 - -0.573013277 Hartree
22 BD(2)C3-C4 29, 30 1.623605279 - -0.234945075 Hartree
23 BD(1)C3-C8 31, 32 1.975150306 - -0.573675810 Hartree
24 BD(1)C4-C5 33, 34 1.981198806 - -0.580031343 Hartree
25 BD(1)C4-H13 35, 36 1.982877809 - -0.480161084 Hartree
26 BD(1)C5-C6 37, 38 1.981283131 - -0.579080148 Hartree
27 BD(2)C5-C6 39, 40 1.661785308 - -0.239878523 Hartree
28 BD(1)C5-H12 41, 42 1.983289814 - -0.481251133 Hartree
29 BD(1)C6-C7 43, 44 1.981344119 - -0.578017878 Hartree
30 BD(1)C6-H11 45, 46 1.983868654 - -0.482113477 Hartree
31 BD(1)C7-C8 47, 48 1.980821591 - -0.580711504 Hartree
32 BD(2)C7-C8 49, 50 1.685945264 - -0.241706812 Hartree
33 BD(1)C7-H10 51, 52 1.983344215 - -0.481087412 Hartree
34 BD(1)C8-H9 53, 54 1.982049212 - -0.481126565 Hartree
35 BD(1)C15-C16 55, 56 1.976032800 - -0.573013277 Hartree
36 BD(2)C15-C16 57, 58 1.623605279 - -0.234945075 Hartree
37 BD(1)C15-C20 59, 60 1.975150306 - -0.573675810 Hartree
38 BD(1)C16-C17 61, 62 1.981198806 - -0.580031343 Hartree
39 BD(1)C16-H25 63, 64 1.982877809 - -0.480161084 Hartree
40 BD(1)C17-C18 65, 66 1.981283131 - -0.579080148 Hartree
41 BD(2)C17-C18 67, 68 1.661785308 - -0.239878523 Hartree
42 BD(1)C17-H24 69, 70 1.983289814 - -0.481251133 Hartree
43 BD(1)C18-C19 71, 72 1.981344119 - -0.578017878 Hartree
44 BD(1)C18-H23 73, 74 1.983868654 - -0.482113477 Hartree
45 BD(1)C19-C20 75, 76 1.980821591 - -0.580711504 Hartree
46 BD(2)C19-C20 77, 78 1.685945264 - -0.241706812 Hartree
47 BD(1)C19-H22 79, 80 1.983344215 - -0.481087412 Hartree
48 BD(1)C20-H21 81, 82 1.982049212 - -0.481126565 Hartree
49 BD*(1)C1-C2 0.011434893 - 0.671211469 Hartree
50 BD*(2)C1-C2 0.135765614 - 0.056515624 Hartree
51 BD*(1)C1-C15 0.021099776 - 0.506290199 Hartree
52 BD*(1)C1-H26 0.016193697 - 0.468776522 Hartree
53 BD*(1)C2-C3 0.021099776 - 0.506290199 Hartree
54 BD*(1)C2-H14 0.016193697 - 0.468776522 Hartree
55 BD*(1)C3-C4 0.019410528 - 0.574237896 Hartree
56 BD*(2)C3-C4 0.377625506 β 0.042237516 Hartree
57 BD*(1)C3-C8 0.023176617 β 0.574588965 Hartree
58 BD*(1)C4-C5 0.013008986 β 0.593565509 Hartree
59 BD*(1)C4-H13 0.012801091 β 0.475112916 Hartree
60 BD*(1)C5-C6 0.014574904 β 0.588079254 Hartree
61 BD*(2)C5-C6 0.334498208 β 0.040961182 Hartree
62 BD*(1)C5-H12 0.012090979 β 0.480529953 Hartree
63 BD*(1)C6-C7 0.014769299 β 0.583451678 Hartree
64 BD*(1)C6-H11 0.012000779 β 0.481577375 Hartree
65 BD*(1)C7-C8 0.012954644 β 0.597730988 Hartree
66 BD*(2)C7-C8 0.306987329 β 0.042891724 Hartree
67 BD*(1)C7-H10 0.012053817 β 0.480380351 Hartree
68 BD*(1)C8-H9 0.013316746 β 0.480593779 Hartree
69 BD*(1)C15-C16 0.019410528 β 0.574237896 Hartree
70 BD*(2)C15-C16 0.377625506 β 0.042237516 Hartree
71 BD*(1)C15-C20 0.023176617 β 0.574588965 Hartree
72 BD*(1)C16-C17 0.013008986 β 0.593565509 Hartree
73 BD*(1)C16-H25 0.012801091 β 0.475112916 Hartree
74 BD*(1)C17-C18 0.014574904 β 0.588079254 Hartree
75 BD*(2)C17-C18 0.334498208 β 0.040961182 Hartree
76 BD*(1)C17-H24 0.012090979 β 0.480529953 Hartree
77 BD*(1)C18-C19 0.014769299 β 0.583451678 Hartree
78 BD*(1)C18-H23 0.012000779 β 0.481577375 Hartree
79 BD*(1)C19-C20 0.012954644 β 0.597730988 Hartree
80 BD*(2)C19-C20 0.306987329 β 0.042891724 Hartree
81 BD*(1)C19-H22 0.012053817 β 0.480380351 Hartree
82 BD*(1)C20-H21 0.013316746 β 0.480593779 Hartree
83 RY(1)C1 83 0.005163083 β 1.239927057 Hartree
84 RY(2)C1 84 0.002429077 β 0.967926617 Hartree
85 RY(3)C1 85 0.000849943 β 1.276981995 Hartree
86 RY(4)C1 86 0.000302443 β 1.306116564 Hartree
87 RY(5)C1 87 0.000288897 β 1.308304212 Hartree
88 RY(6)C1 88 0.000074870 β 3.256176387 Hartree
89 RY(7)C1 89 0.000030407 β 2.210225211 Hartree
90 RY(8)C1 90 0.000014443 β 3.128554269 Hartree
91 RY(9)C1 91 0.000009739 β 1.795161594 Hartree
92 RY(10)C1 92 0.000002081 β 2.298571114 Hartree
93 RY(1)C2 93 0.005163083 β 1.239927057 Hartree
94 RY(2)C2 94 0.002429077 β 0.967926617 Hartree
95 RY(3)C2 95 0.000849943 β 1.276981995 Hartree
96 RY(4)C2 96 0.000302443 β 1.306116564 Hartree
97 RY(5)C2 97 0.000288897 β 1.308304212 Hartree
98 RY(6)C2 98 0.000074870 β 3.256176388 Hartree
99 RY(7)C2 99 0.000030407 β 2.210225211 Hartree
100 RY(8)C2 100 0.000014443 β 3.128554269 Hartree
101 RY(9)C2 101 0.000009739 β 1.795161594 Hartree
102 RY(10)C2 102 0.000002081 β 2.298571113 Hartree
103 RY(1)C3 103 0.005682012 β 1.228631612 Hartree
104 RY(2)C3 104 0.004719909 β 1.329734549 Hartree
105 RY(3)C3 105 0.000729502 β 1.757317756 Hartree
106 RY(4)C3 106 0.000612211 β 1.809859527 Hartree
107 RY(5)C3 107 0.000284598 β 0.985479286 Hartree
108 RY(6)C3 108 0.000205849 β 1.446088906 Hartree
109 RY(7)C3 109 0.000138777 β 2.350957915 Hartree
110 RY(8)C3 110 0.000070839 β 3.565648992 Hartree
111 RY(9)C3 111 0.000023800 β 2.684582152 Hartree
112 RY(10)C3 112 0.000001214 β 2.371007240 Hartree
113 RY(1)C4 113 0.004709428 β 1.287189039 Hartree
114 RY(2)C4 114 0.001983729 β 0.817135982 Hartree
115 RY(3)C4 115 0.000643798 β 1.816671176 Hartree
116 RY(4)C4 116 0.000501835 β 0.800737103 Hartree
117 RY(5)C4 117 0.000167609 β 1.162181466 Hartree
118 RY(6)C4 118 0.000083361 β 2.403595479 Hartree
119 RY(7)C4 119 0.000035836 β 3.778705609 Hartree
120 RY(8)C4 120 0.000016347 β 1.761052994 Hartree
121 RY(9)C4 121 0.000004334 β 2.436639951 Hartree
122 RY(10)C4 122 0.000000534 β 2.363473365 Hartree
123 RY(1)C5 123 0.004679026 β 1.269996870 Hartree
124 RY(2)C5 124 0.002428809 β 0.719255777 Hartree
125 RY(3)C5 125 0.000664204 β 1.947116265 Hartree
126 RY(4)C5 126 0.000387004 β 0.718851209 Hartree
127 RY(5)C5 127 0.000143889 β 1.060681806 Hartree
128 RY(6)C5 128 0.000115243 β 2.331973641 Hartree
129 RY(7)C5 129 0.000044994 β 4.207909741 Hartree
130 RY(8)C5 130 0.000003095 β 2.160241223 Hartree
131 RY(9)C5 131 0.000001405 β 1.710380822 Hartree
132 RY(10)C5 132 0.000000579 β 2.343333305 Hartree
133 RY(1)C6 133 0.004536037 β 1.274117848 Hartree
134 RY(2)C6 134 0.002175902 β 0.713557892 Hartree
135 RY(3)C6 135 0.000627370 β 1.683975244 Hartree
136 RY(4)C6 136 0.000560894 β 0.960813406 Hartree
137 RY(5)C6 137 0.000115412 β 2.217275334 Hartree
138 RY(6)C6 138 0.000109107 β 1.138603346 Hartree
139 RY(7)C6 139 0.000039678 β 4.226073438 Hartree
140 RY(8)C6 140 0.000003063 β 2.151887805 Hartree
141 RY(9)C6 141 0.000000762 β 1.729932944 Hartree
142 RY(10)C6 142 0.000000146 β 2.341079477 Hartree
143 RY(1)C7 143 0.004738586 β 1.268908389 Hartree
144 RY(2)C7 144 0.002417017 β 0.724288962 Hartree
145 RY(3)C7 145 0.000676012 β 1.948561762 Hartree
146 RY(4)C7 146 0.000364312 β 0.723833597 Hartree
147 RY(5)C7 147 0.000165468 β 1.052619512 Hartree
148 RY(6)C7 148 0.000118424 β 2.329310122 Hartree
149 RY(7)C7 149 0.000044788 β 4.209496791 Hartree
150 RY(8)C7 150 0.000003450 β 2.173156269 Hartree
151 RY(9)C7 151 0.000002528 β 1.704034279 Hartree
152 RY(10)C7 152 0.000000288 β 2.337722138 Hartree
153 RY(1)C8 153 0.004350219 β 1.291913532 Hartree
154 RY(2)C8 154 0.002043457 β 0.843157459 Hartree
155 RY(3)C8 155 0.000590297 β 1.853857471 Hartree
156 RY(4)C8 156 0.000430275 β 0.785989604 Hartree
157 RY(5)C8 157 0.000161229 β 1.091071091 Hartree
158 RY(6)C8 158 0.000085359 β 2.494383725 Hartree
159 RY(7)C8 159 0.000037290 β 3.610882582 Hartree
160 RY(8)C8 160 0.000015960 β 2.656926841 Hartree
161 RY(9)C8 161 0.000011967 β 1.746123520 Hartree
162 RY(10)C8 162 0.000000714 β 2.330181518 Hartree
163 RY(1)H9 163 0.000952206 β 0.651278083 Hartree
164 RY(1)H10 164 0.000833839 β 0.576870520 Hartree
165 RY(1)H11 165 0.000797161 β 0.576028855 Hartree
166 RY(1)H12 166 0.000834367 β 0.576586766 Hartree
167 RY(1)H13 167 0.001066479 β 0.599528088 Hartree
168 RY(1)H14 168 0.001284292 β 0.700944240 Hartree
169 RY(1)C15 169 0.005682012 β 1.228631612 Hartree
170 RY(2)C15 170 0.004719909 β 1.329734549 Hartree
171 RY(3)C15 171 0.000729502 β 1.757317756 Hartree
172 RY(4)C15 172 0.000612211 β 1.809859527 Hartree
173 RY(5)C15 173 0.000284598 β 0.985479286 Hartree
174 RY(6)C15 174 0.000205849 β 1.446088907 Hartree
175 RY(7)C15 175 0.000138777 β 2.350957913 Hartree
176 RY(8)C15 176 0.000070839 β 3.565648992 Hartree
177 RY(9)C15 177 0.000023800 β 2.684582152 Hartree
178 RY(10)C15 178 0.000001214 β 2.371007241 Hartree
179 RY(1)C16 179 0.004709428 β 1.287189039 Hartree
180 RY(2)C16 180 0.001983729 β 0.817135982 Hartree
181 RY(3)C16 181 0.000643798 β 1.816671176 Hartree
182 RY(4)C16 182 0.000501835 β 0.800737103 Hartree
183 RY(5)C16 183 0.000167609 β 1.162181466 Hartree
184 RY(6)C16 184 0.000083361 β 2.403595478 Hartree
185 RY(7)C16 185 0.000035836 β 3.778705609 Hartree
186 RY(8)C16 186 0.000016347 β 1.761052994 Hartree
187 RY(9)C16 187 0.000004334 β 2.436639951 Hartree
188 RY(10)C16 188 0.000000534 β 2.363473365 Hartree
189 RY(1)C17 189 0.004679026 β 1.269996870 Hartree
190 RY(2)C17 190 0.002428809 β 0.719255777 Hartree
191 RY(3)C17 191 0.000664204 β 1.947116265 Hartree
192 RY(4)C17 192 0.000387004 β 0.718851209 Hartree
193 RY(5)C17 193 0.000143889 β 1.060681806 Hartree
194 RY(6)C17 194 0.000115243 β 2.331973640 Hartree
195 RY(7)C17 195 0.000044994 β 4.207909741 Hartree
196 RY(8)C17 196 0.000003095 β 2.160241224 Hartree
197 RY(9)C17 197 0.000001405 β 1.710380822 Hartree
198 RY(10)C17 198 0.000000579 β 2.343333304 Hartree
199 RY(1)C18 199 0.004536037 β 1.274117848 Hartree
200 RY(2)C18 200 0.002175902 β 0.713557892 Hartree
201 RY(3)C18 201 0.000627370 β 1.683975244 Hartree
202 RY(4)C18 202 0.000560894 β 0.960813406 Hartree
203 RY(5)C18 203 0.000115412 β 2.217275338 Hartree
204 RY(6)C18 204 0.000109107 β 1.138603342 Hartree
205 RY(7)C18 205 0.000039678 β 4.226073438 Hartree
206 RY(8)C18 206 0.000003063 β 2.151887805 Hartree
207 RY(9)C18 207 0.000000762 β 1.729932944 Hartree
208 RY(10)C18 208 0.000000146 β 2.341079476 Hartree
209 RY(1)C19 209 0.004738586 β 1.268908389 Hartree
210 RY(2)C19 210 0.002417017 β 0.724288962 Hartree
211 RY(3)C19 211 0.000676012 β 1.948561762 Hartree
212 RY(4)C19 212 0.000364312 β 0.723833597 Hartree
213 RY(5)C19 213 0.000165468 β 1.052619512 Hartree
214 RY(6)C19 214 0.000118424 β 2.329310122 Hartree
215 RY(7)C19 215 0.000044788 β 4.209496791 Hartree
216 RY(8)C19 216 0.000003450 β 2.173156269 Hartree
217 RY(9)C19 217 0.000002528 β 1.704034279 Hartree
218 RY(10)C19 218 0.000000288 β 2.337722139 Hartree
219 RY(1)C20 219 0.004350219 β 1.291913532 Hartree
220 RY(2)C20 220 0.002043457 β 0.843157459 Hartree
221 RY(3)C20 221 0.000590297 β 1.853857471 Hartree
222 RY(4)C20 222 0.000430275 β 0.785989604 Hartree
223 RY(5)C20 223 0.000161229 β 1.091071091 Hartree
224 RY(6)C20 224 0.000085359 β 2.494383725 Hartree
225 RY(7)C20 225 0.000037290 β 3.610882581 Hartree
226 RY(8)C20 226 0.000015960 β 2.656926841 Hartree
227 RY(9)C20 227 0.000011967 β 1.746123520 Hartree
228 RY(10)C20 228 0.000000714 β 2.330181518 Hartree
229 RY(1)H21 229 0.000952206 β 0.651278083 Hartree
230 RY(1)H22 230 0.000833839 β 0.576870520 Hartree
231 RY(1)H23 231 0.000797161 β 0.576028855 Hartree
232 RY(1)H24 232 0.000834367 β 0.576586766 Hartree
233 RY(1)H25 233 0.001066479 β 0.599528088 Hartree
234 RY(1)H26 234 0.001284292 β 0.700944240 Hartree

Quote

GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM