WebMO Job Summary

556550: C16H13O2N 3,5-diarylisoxazole Cs, 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 C16H13NO2
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -822.683470626 Hartree
Dipole Moment 1.7061 Debye
Server batch (569613)
CPU time 7311.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.7728819 0.05913697469
b 0.1266296 0.00422390879
c 0.1182773 0.00394530606

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.22722 Ha
2 - 2 - -19.18269 Ha
3 - 2 - -14.36864 Ha
4 - 2 - -10.25695 Ha
5 - 2 - -10.25203 Ha
6 - 2 - -10.24464 Ha
7 - 2 - -10.22605 Ha
8 - 2 - -10.21329 Ha
9 - 2 - -10.20185 Ha
10 - 2 - -10.19906 Ha
11 - 2 - -10.19852 Ha
12 - 2 - -10.19832 Ha
13 - 2 - -10.19775 Ha
14 - 2 - -10.19715 Ha
15 - 2 - -10.19644 Ha
16 - 2 - -10.19246 Ha
17 - 2 - -10.19232 Ha
18 - 2 - -10.19082 Ha
19 - 2 - -10.18807 Ha
20 - 2 - -1.1327 Ha
21 - 2 - -1.06846 Ha
22 - 2 - -0.881 Ha
23 - 2 - -0.86447 Ha
24 - 2 - -0.84365 Ha
25 - 2 - -0.80269 Ha
26 - 2 - -0.76018 Ha
27 - 2 - -0.75297 Ha
28 - 2 - -0.75166 Ha
29 - 2 - -0.74362 Ha
30 - 2 - -0.7033 Ha
31 - 2 - -0.6398 Ha
32 - 2 - -0.62824 Ha
33 - 2 - -0.61378 Ha
34 - 2 - -0.6057 Ha
35 - 2 - -0.58344 Ha
36 - 2 - -0.55856 Ha
37 - 2 - -0.54439 Ha
38 - 2 - -0.52985 Ha
39 - 2 - -0.49738 Ha
40 - 2 - -0.4838 Ha
41 - 2 - -0.47393 Ha
42 - 2 - -0.47205 Ha
43 - 2 - -0.46388 Ha
44 - 2 - -0.46042 Ha
45 - 2 - -0.45027 Ha
46 - 2 - -0.44077 Ha
47 - 2 - -0.4313 Ha
48 - 2 - -0.42773 Ha
49 - 2 - -0.42292 Ha
50 - 2 - -0.41376 Ha
51 - 2 - -0.39103 Ha
52 - 2 - -0.38482 Ha
53 - 2 - -0.37547 Ha
54 - 2 - -0.36895 Ha
55 - 2 - -0.3643 Ha
56 - 2 - -0.35617 Ha
57 - 2 - -0.3493 Ha
58 - 2 - -0.34003 Ha
59 - 2 - -0.32971 Ha
60 - 2 - -0.29496 Ha
61 - 2 - -0.29363 Ha
62 - 2 - -0.28832 Ha
63 - 2 - -0.25856 Ha
64 - 2 - -0.25461 Ha
65 - 2 - -0.22909 Ha
66 - 2 - -0.21216 Ha
67 - 0 - -0.04632 Ha
68 - 0 - -0.01786 Ha
69 - 0 - -0.00649 Ha
70 - 0 - -0.00212 Ha
71 - 0 - 0.05341 Ha
72 - 0 - 0.08246 Ha
73 - 0 - 0.08895 Ha
74 - 0 - 0.09389 Ha
75 - 0 - 0.09993 Ha
76 - 0 - 0.11111 Ha
77 - 0 - 0.12254 Ha
78 - 0 - 0.13626 Ha
79 - 0 - 0.1458 Ha
80 - 0 - 0.14941 Ha
81 - 0 - 0.15247 Ha
82 - 0 - 0.1632 Ha
83 - 0 - 0.16395 Ha
84 - 0 - 0.16794 Ha
85 - 0 - 0.1709 Ha
86 - 0 - 0.18283 Ha
87 - 0 - 0.18694 Ha
88 - 0 - 0.19349 Ha
89 - 0 - 0.20485 Ha
90 - 0 - 0.2402 Ha
91 - 0 - 0.24517 Ha
92 - 0 - 0.26163 Ha
93 - 0 - 0.27924 Ha
94 - 0 - 0.27969 Ha
95 - 0 - 0.29788 Ha
96 - 0 - 0.30923 Ha
97 - 0 - 0.31627 Ha
98 - 0 - 0.33364 Ha
99 - 0 - 0.34022 Ha
100 - 0 - 0.36048 Ha
101 - 0 - 0.37593 Ha
102 - 0 - 0.40382 Ha
103 - 0 - 0.43627 Ha
104 - 0 - 0.44324 Ha
105 - 0 - 0.47443 Ha
106 - 0 - 0.4918 Ha
107 - 0 - 0.50407 Ha
108 - 0 - 0.51018 Ha
109 - 0 - 0.51375 Ha
110 - 0 - 0.5221 Ha
111 - 0 - 0.53559 Ha
112 - 0 - 0.53697 Ha
113 - 0 - 0.54917 Ha
114 - 0 - 0.55218 Ha
115 - 0 - 0.55421 Ha
116 - 0 - 0.55962 Ha
117 - 0 - 0.56687 Ha
118 - 0 - 0.57137 Ha
119 - 0 - 0.57956 Ha
120 - 0 - 0.58453 Ha
121 - 0 - 0.58484 Ha
122 - 0 - 0.58932 Ha
123 - 0 - 0.59119 Ha
124 - 0 - 0.59258 Ha
125 - 0 - 0.60405 Ha
126 - 0 - 0.60636 Ha
127 - 0 - 0.61562 Ha
128 - 0 - 0.62269 Ha
129 - 0 - 0.62425 Ha
130 - 0 - 0.63267 Ha
131 - 0 - 0.63959 Ha
132 - 0 - 0.64972 Ha
133 - 0 - 0.65344 Ha
134 - 0 - 0.67023 Ha
135 - 0 - 0.67868 Ha
136 - 0 - 0.70059 Ha
137 - 0 - 0.7131 Ha
138 - 0 - 0.72512 Ha
139 - 0 - 0.73908 Ha
140 - 0 - 0.74458 Ha
141 - 0 - 0.76989 Ha
142 - 0 - 0.77851 Ha
143 - 0 - 0.79903 Ha
144 - 0 - 0.80934 Ha
145 - 0 - 0.81561 Ha
146 - 0 - 0.83132 Ha
147 - 0 - 0.83208 Ha
148 - 0 - 0.8332 Ha
149 - 0 - 0.83756 Ha
150 - 0 - 0.84329 Ha
151 - 0 - 0.8473 Ha
152 - 0 - 0.85668 Ha
153 - 0 - 0.86188 Ha
154 - 0 - 0.87395 Ha
155 - 0 - 0.88189 Ha
156 - 0 - 0.88967 Ha
157 - 0 - 0.90111 Ha
158 - 0 - 0.90892 Ha
159 - 0 - 0.91592 Ha
160 - 0 - 0.92866 Ha
161 - 0 - 0.94313 Ha
162 - 0 - 0.95234 Ha
163 - 0 - 0.97321 Ha
164 - 0 - 0.98142 Ha
165 - 0 - 0.98895 Ha
166 - 0 - 1.00282 Ha
167 - 0 - 1.01606 Ha
168 - 0 - 1.02714 Ha
169 - 0 - 1.04562 Ha
170 - 0 - 1.04583 Ha
171 - 0 - 1.06373 Ha
172 - 0 - 1.07558 Ha
173 - 0 - 1.10707 Ha
174 - 0 - 1.11717 Ha
175 - 0 - 1.15911 Ha
176 - 0 - 1.16473 Ha
177 - 0 - 1.17145 Ha
178 - 0 - 1.18818 Ha
179 - 0 - 1.20872 Ha
180 - 0 - 1.23605 Ha
181 - 0 - 1.24375 Ha
182 - 0 - 1.24525 Ha
183 - 0 - 1.25367 Ha
184 - 0 - 1.25933 Ha
185 - 0 - 1.2975 Ha
186 - 0 - 1.30053 Ha
187 - 0 - 1.30601 Ha
188 - 0 - 1.32241 Ha
189 - 0 - 1.36998 Ha
190 - 0 - 1.3709 Ha
191 - 0 - 1.37186 Ha
192 - 0 - 1.39169 Ha
193 - 0 - 1.41164 Ha
194 - 0 - 1.42311 Ha
195 - 0 - 1.42556 Ha
196 - 0 - 1.4466 Ha
197 - 0 - 1.45174 Ha
198 - 0 - 1.45479 Ha
199 - 0 - 1.47182 Ha
200 - 0 - 1.47608 Ha
201 - 0 - 1.48375 Ha
202 - 0 - 1.4975 Ha
203 - 0 - 1.50379 Ha
204 - 0 - 1.5102 Ha
205 - 0 - 1.52171 Ha
206 - 0 - 1.53559 Ha
207 - 0 - 1.54977 Ha
208 - 0 - 1.55514 Ha
209 - 0 - 1.57896 Ha
210 - 0 - 1.64229 Ha
211 - 0 - 1.68722 Ha
212 - 0 - 1.76847 Ha
213 - 0 - 1.77346 Ha
214 - 0 - 1.78559 Ha
215 - 0 - 1.80665 Ha
216 - 0 - 1.80927 Ha
217 - 0 - 1.82423 Ha
218 - 0 - 1.83314 Ha
219 - 0 - 1.84662 Ha
220 - 0 - 1.87722 Ha
221 - 0 - 1.88567 Ha
222 - 0 - 1.8931 Ha
223 - 0 - 1.91779 Ha
224 - 0 - 1.93502 Ha
225 - 0 - 1.93894 Ha
226 - 0 - 1.96365 Ha
227 - 0 - 1.96638 Ha
228 - 0 - 1.97501 Ha
229 - 0 - 1.98026 Ha
230 - 0 - 1.99464 Ha
231 - 0 - 2.03655 Ha
232 - 0 - 2.0515 Ha
233 - 0 - 2.06553 Ha
234 - 0 - 2.06825 Ha
235 - 0 - 2.09374 Ha
236 - 0 - 2.09606 Ha
237 - 0 - 2.11001 Ha
238 - 0 - 2.12705 Ha
239 - 0 - 2.1286 Ha
240 - 0 - 2.12915 Ha
241 - 0 - 2.13424 Ha
242 - 0 - 2.14486 Ha
243 - 0 - 2.15832 Ha
244 - 0 - 2.166 Ha
245 - 0 - 2.17446 Ha
246 - 0 - 2.21251 Ha
247 - 0 - 2.23716 Ha
248 - 0 - 2.24325 Ha
249 - 0 - 2.2551 Ha
250 - 0 - 2.26101 Ha
251 - 0 - 2.29287 Ha
252 - 0 - 2.30116 Ha
253 - 0 - 2.30607 Ha
254 - 0 - 2.30644 Ha
255 - 0 - 2.31024 Ha
256 - 0 - 2.32126 Ha
257 - 0 - 2.35378 Ha
258 - 0 - 2.36498 Ha
259 - 0 - 2.39671 Ha
260 - 0 - 2.51509 Ha
261 - 0 - 2.51859 Ha
262 - 0 - 2.53797 Ha
263 - 0 - 2.55312 Ha
264 - 0 - 2.55728 Ha
265 - 0 - 2.57417 Ha
266 - 0 - 2.5818 Ha
267 - 0 - 2.60567 Ha
268 - 0 - 2.61076 Ha
269 - 0 - 2.62776 Ha
270 - 0 - 2.65708 Ha
271 - 0 - 2.66538 Ha
272 - 0 - 2.67359 Ha
273 - 0 - 2.68374 Ha
274 - 0 - 2.69607 Ha
275 - 0 - 2.73979 Ha
276 - 0 - 2.74536 Ha
277 - 0 - 2.75386 Ha
278 - 0 - 2.77307 Ha
279 - 0 - 2.78009 Ha
280 - 0 - 2.83916 Ha
281 - 0 - 2.87649 Ha
282 - 0 - 2.91805 Ha
283 - 0 - 2.92993 Ha
284 - 0 - 2.9709 Ha
285 - 0 - 2.99266 Ha
286 - 0 - 3.06665 Ha
287 - 0 - 3.0863 Ha
288 - 0 - 3.14412 Ha
289 - 0 - 3.19877 Ha
290 - 0 - 3.32504 Ha
291 - 0 - 3.42466 Ha
292 - 0 - 3.44965 Ha
293 - 0 - 3.849 Ha
294 - 0 - 4.04737 Ha
295 - 0 - 4.07321 Ha
296 - 0 - 4.08724 Ha
297 - 0 - 4.09841 Ha
298 - 0 - 4.10977 Ha
299 - 0 - 4.11579 Ha
300 - 0 - 4.17148 Ha
301 - 0 - 4.18319 Ha
302 - 0 - 4.24074 Ha
303 - 0 - 4.29727 Ha
304 - 0 - 4.31847 Ha
305 - 0 - 4.33339 Ha
306 - 0 - 4.371 Ha
307 - 0 - 4.41409 Ha
308 - 0 - 4.50368 Ha
309 - 0 - 4.58897 Ha
310 - 0 - 4.73626 Ha
311 - 0 - 4.80169 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.32141  
2 O -0.52086  
3 C 0.32892  
4 C -0.31723  
5 C -0.17815  
6 C -0.11024  
7 C -0.19659  
8 C -0.27297  
9 H 0.24959  
10 H 0.23476  
11 C 0.15368  
12 C -0.33997  
13 C 0.34101  
14 O -0.31502  
15 N -0.14217  
16 C -0.10655  
17 C -0.20332  
18 C -0.23048  
19 C -0.22689  
20 C -0.23294  
21 C -0.20317  
22 H 0.23683  
23 H 0.24145  
24 H 0.24054  
25 H 0.24242  
26 H 0.25596  
27 H 0.24927  
28 H 0.25827  
29 H 0.24233  
30 H 0.23124  
31 H 0.20584  
32 H 0.20584  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994140 - -10.244601922 Hartree
2 C1 Val(2s) 1.105252798 - -0.224850953 Hartree
3 C1 Ryd(3s) 0.001364244 - 1.146987903 Hartree
4 C1 Ryd(4s) 0.000027695 - 4.207640583 Hartree
5 C1 Val(2p) 1.208589062 - -0.108170659 Hartree
6 C1 Ryd(3p) 0.002576524 - 0.768826446 Hartree
7 C1 Val(2p) 0.767949261 - -0.055230712 Hartree
8 C1 Ryd(3p) 0.002911842 - 0.530433532 Hartree
9 C1 Val(2p) 1.225617399 - -0.104819771 Hartree
10 C1 Ryd(3p) 0.000246249 - 0.589406559 Hartree
11 C1 Ryd(3d) 0.000984740 - 1.956982718 Hartree
12 C1 Ryd(3d) 0.000646202 - 1.872407271 Hartree
13 C1 Ryd(3d) 0.002006051 - 2.058370314 Hartree
14 C1 Ryd(3d) 0.001979404 - 2.229415040 Hartree
15 C1 Ryd(3d) 0.001262415 - 2.087579836 Hartree
16 O2 Cor(1s) 1.999997715 - -19.182639844 Hartree
17 O2 Val(2s) 1.592109712 - -0.701976948 Hartree
18 O2 Ryd(3s) 0.000763564 - 2.313683191 Hartree
19 O2 Ryd(4s) 0.000037038 - 3.556464475 Hartree
20 O2 Val(2p) 1.552135822 - -0.301377154 Hartree
21 O2 Ryd(3p) 0.001771435 - 1.253684754 Hartree
22 O2 Val(2p) 1.528593019 - -0.294634716 Hartree
23 O2 Ryd(3p) 0.001287536 - 1.435578721 Hartree
24 O2 Val(2p) 1.834015880 - -0.307003677 Hartree
25 O2 Ryd(3p) 0.002221294 - 1.061949575 Hartree
26 O2 Ryd(3d) 0.001541289 - 2.230799869 Hartree
27 O2 Ryd(3d) 0.001410008 - 1.925879217 Hartree
28 O2 Ryd(3d) 0.000864695 - 1.903963397 Hartree
29 O2 Ryd(3d) 0.002600775 - 2.545737329 Hartree
30 O2 Ryd(3d) 0.001510038 - 2.161998939 Hartree
31 C3 Cor(1s) 1.999995529 - -10.251994195 Hartree
32 C3 Val(2s) 0.838058570 - -0.071839630 Hartree
33 C3 Ryd(3s) 0.001181593 - 1.214592510 Hartree
34 C3 Ryd(4s) 0.000129367 - 3.968923087 Hartree
35 C3 Val(2p) 0.782309429 - 0.024155084 Hartree
36 C3 Ryd(3p) 0.008271872 - 0.977482723 Hartree
37 C3 Val(2p) 1.058440964 - -0.012912461 Hartree
38 C3 Ryd(3p) 0.004101450 - 0.971037690 Hartree
39 C3 Val(2p) 0.971866394 - -0.111918953 Hartree
40 C3 Ryd(3p) 0.000650996 - 0.650977961 Hartree
41 C3 Ryd(3d) 0.001342554 - 2.479575667 Hartree
42 C3 Ryd(3d) 0.001791222 - 1.994506736 Hartree
43 C3 Ryd(3d) 0.000731814 - 1.923796668 Hartree
44 C3 Ryd(3d) 0.001677777 - 2.508189150 Hartree
45 C3 Ryd(3d) 0.000529671 - 2.349023113 Hartree
46 C4 Cor(1s) 1.999996333 - -10.190850259 Hartree
47 C4 Val(2s) 0.963466197 - -0.092230107 Hartree
48 C4 Ryd(3s) 0.000540099 - 1.266201075 Hartree
49 C4 Ryd(4s) 0.000073626 - 4.049492125 Hartree
50 C4 Val(2p) 1.074369665 - -0.006802963 Hartree
51 C4 Ryd(3p) 0.003495820 - 0.827221919 Hartree
52 C4 Val(2p) 1.197033983 - -0.046070710 Hartree
53 C4 Ryd(3p) 0.003828960 - 1.143223142 Hartree
54 C4 Val(2p) 1.070220519 - -0.109770581 Hartree
55 C4 Ryd(3p) 0.000751131 - 0.633942379 Hartree
56 C4 Ryd(3d) 0.000919960 - 2.408163257 Hartree
57 C4 Ryd(3d) 0.000500330 - 1.935501434 Hartree
58 C4 Ryd(3d) 0.000383706 - 1.803692052 Hartree
59 C4 Ryd(3d) 0.000870125 - 2.398693066 Hartree
60 C4 Ryd(3d) 0.000775871 - 2.280352001 Hartree
61 C5 Cor(1s) 1.999996296 - -10.192249593 Hartree
62 C5 Val(2s) 0.954172734 - -0.077226200 Hartree
63 C5 Ryd(3s) 0.000664391 - 1.261090288 Hartree
64 C5 Ryd(4s) 0.000068950 - 4.063122644 Hartree
65 C5 Val(2p) 1.137866571 - -0.018776849 Hartree
66 C5 Ryd(3p) 0.004201285 - 1.050919552 Hartree
67 C5 Val(2p) 1.113924559 - -0.006777648 Hartree
68 C5 Ryd(3p) 0.004670643 - 0.914945639 Hartree
69 C5 Val(2p) 0.958694129 - -0.098070602 Hartree
70 C5 Ryd(3p) 0.000406213 - 0.633941113 Hartree
71 C5 Ryd(3d) 0.001023837 - 2.416819345 Hartree
72 C5 Ryd(3d) 0.000482017 - 1.865295842 Hartree
73 C5 Ryd(3d) 0.000462238 - 1.892682813 Hartree
74 C5 Ryd(3d) 0.000792926 - 2.417138886 Hartree
75 C5 Ryd(3d) 0.000719712 - 2.284206266 Hartree
76 C6 Cor(1s) 1.999996520 - -10.198242967 Hartree
77 C6 Val(2s) 0.875172481 - -0.045364721 Hartree
78 C6 Ryd(3s) 0.000409473 - 1.144204674 Hartree
79 C6 Ryd(4s) 0.000081808 - 4.194154118 Hartree
80 C6 Val(2p) 1.063513429 - -0.005165102 Hartree
81 C6 Ryd(3p) 0.004710478 - 1.272182872 Hartree
82 C6 Val(2p) 1.098468633 - -0.008410148 Hartree
83 C6 Ryd(3p) 0.004517780 - 1.160728456 Hartree
84 C6 Val(2p) 1.059523904 - -0.097804587 Hartree
85 C6 Ryd(3p) 0.000832443 - 0.711332518 Hartree
86 C6 Ryd(3d) 0.000751452 - 2.518702797 Hartree
87 C6 Ryd(3d) 0.000500910 - 1.918981859 Hartree
88 C6 Ryd(3d) 0.000530579 - 1.937666260 Hartree
89 C6 Ryd(3d) 0.000746899 - 2.515532072 Hartree
90 C6 Ryd(3d) 0.000486748 - 2.364212730 Hartree
91 C7 Cor(1s) 1.999996351 - -10.196440686 Hartree
92 C7 Val(2s) 0.951368119 - -0.081529962 Hartree
93 C7 Ryd(3s) 0.000434010 - 1.329539750 Hartree
94 C7 Ryd(4s) 0.000070218 - 3.979910758 Hartree
95 C7 Val(2p) 1.060151355 - 0.004730246 Hartree
96 C7 Ryd(3p) 0.002845636 - 0.802339539 Hartree
97 C7 Val(2p) 1.186454082 - -0.040542359 Hartree
98 C7 Ryd(3p) 0.004727025 - 1.160536096 Hartree
99 C7 Val(2p) 0.986613573 - -0.104329252 Hartree
100 C7 Ryd(3p) 0.000431934 - 0.627390386 Hartree
101 C7 Ryd(3d) 0.000811094 - 2.399649734 Hartree
102 C7 Ryd(3d) 0.000656678 - 1.942959714 Hartree
103 C7 Ryd(3d) 0.000312401 - 1.807085082 Hartree
104 C7 Ryd(3d) 0.000986256 - 2.422247242 Hartree
105 C7 Ryd(3d) 0.000727124 - 2.284838092 Hartree
106 C8 Cor(1s) 1.999996284 - -10.188048790 Hartree
107 C8 Val(2s) 0.964833659 - -0.089904258 Hartree
108 C8 Ryd(3s) 0.000761997 - 1.271462757 Hartree
109 C8 Ryd(4s) 0.000063209 - 4.043156834 Hartree
110 C8 Val(2p) 1.147351241 - -0.021252604 Hartree
111 C8 Ryd(3p) 0.004944080 - 0.993256621 Hartree
112 C8 Val(2p) 1.106774741 - -0.020899709 Hartree
113 C8 Ryd(3p) 0.004438788 - 0.895746947 Hartree
114 C8 Val(2p) 1.039619310 - -0.103714485 Hartree
115 C8 Ryd(3p) 0.000795259 - 0.627099267 Hartree
116 C8 Ryd(3d) 0.000884669 - 2.382586852 Hartree
117 C8 Ryd(3d) 0.000462067 - 1.863389341 Hartree
118 C8 Ryd(3d) 0.000427900 - 1.884363628 Hartree
119 C8 Ryd(3d) 0.000865460 - 2.387186232 Hartree
120 C8 Ryd(3d) 0.000752835 - 2.284645898 Hartree
121 H9 Val(1s) 0.749226740 - 0.111291761 Hartree
122 H9 Ryd(2s) 0.001181218 - 0.586581315 Hartree
123 H10 Val(1s) 0.764349155 - 0.101345134 Hartree
124 H10 Ryd(2s) 0.000886154 - 0.635883264 Hartree
125 C11 Cor(1s) 1.999996916 - -10.226023270 Hartree
126 C11 Val(2s) 0.858288733 - -0.062901366 Hartree
127 C11 Ryd(3s) 0.002629633 - 1.110446474 Hartree
128 C11 Ryd(4s) 0.000179759 - 3.967622960 Hartree
129 C11 Val(2p) 0.997870077 - 0.004658218 Hartree
130 C11 Ryd(3p) 0.006054331 - 1.091413287 Hartree
131 C11 Val(2p) 0.994473831 - -0.006325672 Hartree
132 C11 Ryd(3p) 0.009431875 - 1.026205499 Hartree
133 C11 Val(2p) 0.971703511 - -0.106983310 Hartree
134 C11 Ryd(3p) 0.000386629 - 0.668037769 Hartree
135 C11 Ryd(3d) 0.001202540 - 2.551655424 Hartree
136 C11 Ryd(3d) 0.001317812 - 1.962136027 Hartree
137 C11 Ryd(3d) 0.001098337 - 1.944159726 Hartree
138 C11 Ryd(3d) 0.001130689 - 2.455369486 Hartree
139 C11 Ryd(3d) 0.000551503 - 2.317606550 Hartree
140 C12 Cor(1s) 1.999996045 - -10.192436416 Hartree
141 C12 Val(2s) 0.969337177 - -0.093987131 Hartree
142 C12 Ryd(3s) 0.000582566 - 1.166467332 Hartree
143 C12 Ryd(4s) 0.000071980 - 4.170611383 Hartree
144 C12 Val(2p) 1.098116141 - -0.032226045 Hartree
145 C12 Ryd(3p) 0.002273965 - 0.870404159 Hartree
146 C12 Val(2p) 1.157988705 - -0.040754085 Hartree
147 C12 Ryd(3p) 0.002443043 - 1.019220844 Hartree
148 C12 Val(2p) 1.104852392 - -0.117346520 Hartree
149 C12 Ryd(3p) 0.000679245 - 0.614849850 Hartree
150 C12 Ryd(3d) 0.000801226 - 2.337132739 Hartree
151 C12 Ryd(3d) 0.000580253 - 1.901900071 Hartree
152 C12 Ryd(3d) 0.000474426 - 1.851726148 Hartree
153 C12 Ryd(3d) 0.000976270 - 2.452921414 Hartree
154 C12 Ryd(3d) 0.000800330 - 2.341581188 Hartree
155 C13 Cor(1s) 1.999995791 - -10.256907617 Hartree
156 C13 Val(2s) 0.846457577 - -0.081849309 Hartree
157 C13 Ryd(3s) 0.001808839 - 1.077881003 Hartree
158 C13 Ryd(4s) 0.000190550 - 3.994530747 Hartree
159 C13 Val(2p) 1.050058084 - -0.003667496 Hartree
160 C13 Ryd(3p) 0.005987033 - 1.109477245 Hartree
161 C13 Val(2p) 0.760072382 - 0.002943993 Hartree
162 C13 Ryd(3p) 0.008362805 - 1.001331434 Hartree
163 C13 Val(2p) 0.979361723 - -0.122963095 Hartree
164 C13 Ryd(3p) 0.000633639 - 0.645299619 Hartree
165 C13 Ryd(3d) 0.001385885 - 2.470858051 Hartree
166 C13 Ryd(3d) 0.001120983 - 1.948900648 Hartree
167 C13 Ryd(3d) 0.001382394 - 1.973113926 Hartree
168 C13 Ryd(3d) 0.001572261 - 2.558133087 Hartree
169 C13 Ryd(3d) 0.000595166 - 2.338101028 Hartree
170 O14 Cor(1s) 1.999997922 - -19.227170730 Hartree
171 O14 Val(2s) 1.623378349 - -0.734071161 Hartree
172 O14 Ryd(3s) 0.000500862 - 2.432190470 Hartree
173 O14 Ryd(4s) 0.000046108 - 3.635536506 Hartree
174 O14 Val(2p) 1.580042412 - -0.321906326 Hartree
175 O14 Ryd(3p) 0.002087041 - 1.310679729 Hartree
176 O14 Val(2p) 1.386954293 - -0.300944122 Hartree
177 O14 Ryd(3p) 0.001754791 - 1.327995077 Hartree
178 O14 Val(2p) 1.708835875 - -0.325411558 Hartree
179 O14 Ryd(3p) 0.000795675 - 1.010233937 Hartree
180 O14 Ryd(3d) 0.002344829 - 2.419162829 Hartree
181 O14 Ryd(3d) 0.002103552 - 1.888580920 Hartree
182 O14 Ryd(3d) 0.001346193 - 1.935257564 Hartree
183 O14 Ryd(3d) 0.002944099 - 2.396674943 Hartree
184 O14 Ryd(3d) 0.001891845 - 2.177419618 Hartree
185 N15 Cor(1s) 1.999997582 - -14.368556711 Hartree
186 N15 Val(2s) 1.487008980 - -0.432240313 Hartree
187 N15 Ryd(3s) 0.001314209 - 1.992147970 Hartree
188 N15 Ryd(4s) 0.000012070 - 3.727323547 Hartree
189 N15 Val(2p) 0.889932586 - -0.096503161 Hartree
190 N15 Ryd(3p) 0.006561204 - 0.961111945 Hartree
191 N15 Val(2p) 1.473502919 - -0.181796172 Hartree
192 N15 Ryd(3p) 0.003734695 - 0.863512857 Hartree
193 N15 Val(2p) 1.268239122 - -0.183972579 Hartree
194 N15 Ryd(3p) 0.001042930 - 0.801139142 Hartree
195 N15 Ryd(3d) 0.003238150 - 2.529799210 Hartree
196 N15 Ryd(3d) 0.000891178 - 1.950120178 Hartree
197 N15 Ryd(3d) 0.002788690 - 1.901999824 Hartree
198 N15 Ryd(3d) 0.001776195 - 2.232461584 Hartree
199 N15 Ryd(3d) 0.002133131 - 2.222421268 Hartree
200 C16 Cor(1s) 1.999996488 - -10.213247408 Hartree
201 C16 Val(2s) 0.884263007 - -0.061738078 Hartree
202 C16 Ryd(3s) 0.000456257 - 1.171617195 Hartree
203 C16 Ryd(4s) 0.000085946 - 4.131182559 Hartree
204 C16 Val(2p) 1.087144998 - -0.021370994 Hartree
205 C16 Ryd(3p) 0.004229575 - 1.191865679 Hartree
206 C16 Val(2p) 1.089993403 - -0.022176711 Hartree
207 C16 Ryd(3p) 0.004936592 - 1.198325617 Hartree
208 C16 Val(2p) 1.031686313 - -0.109235519 Hartree
209 C16 Ryd(3p) 0.000591487 - 0.699552894 Hartree
210 C16 Ryd(3d) 0.000910129 - 2.498350524 Hartree
211 C16 Ryd(3d) 0.000577272 - 1.913095180 Hartree
212 C16 Ryd(3d) 0.000557404 - 1.915774396 Hartree
213 C16 Ryd(3d) 0.000629550 - 2.505245461 Hartree
214 C16 Ryd(3d) 0.000493727 - 2.352192035 Hartree
215 C17 Cor(1s) 1.999996331 - -10.197546257 Hartree
216 C17 Val(2s) 0.958868424 - -0.088174945 Hartree
217 C17 Ryd(3s) 0.000541287 - 1.239123594 Hartree
218 C17 Ryd(4s) 0.000063137 - 4.055084442 Hartree
219 C17 Val(2p) 1.049756367 - 0.003226238 Hartree
220 C17 Ryd(3p) 0.003661867 - 0.760625120 Hartree
221 C17 Val(2p) 1.204131522 - -0.046504318 Hartree
222 C17 Ryd(3p) 0.004895821 - 1.156624302 Hartree
223 C17 Val(2p) 0.977402184 - -0.106231934 Hartree
224 C17 Ryd(3p) 0.000586061 - 0.625289628 Hartree
225 C17 Ryd(3d) 0.000781546 - 2.417964647 Hartree
226 C17 Ryd(3d) 0.000488666 - 1.935341766 Hartree
227 C17 Ryd(3d) 0.000367031 - 1.804623876 Hartree
228 C17 Ryd(3d) 0.001051482 - 2.375930700 Hartree
229 C17 Ryd(3d) 0.000724387 - 2.263985178 Hartree
230 C18 Cor(1s) 1.999996343 - -10.197357701 Hartree
231 C18 Val(2s) 0.967831367 - -0.096963484 Hartree
232 C18 Ryd(3s) 0.000517051 - 1.308588373 Hartree
233 C18 Ryd(4s) 0.000051110 - 3.957200059 Hartree
234 C18 Val(2p) 1.183829917 - -0.040658718 Hartree
235 C18 Ryd(3p) 0.005046341 - 1.078031199 Hartree
236 C18 Val(2p) 1.073283138 - -0.003648730 Hartree
237 C18 Ryd(3p) 0.004178877 - 0.747718811 Hartree
238 C18 Val(2p) 0.991724779 - -0.106255075 Hartree
239 C18 Ryd(3p) 0.000545934 - 0.618726633 Hartree
240 C18 Ryd(3d) 0.000901867 - 2.374265518 Hartree
241 C18 Ryd(3d) 0.000373484 - 1.806887964 Hartree
242 C18 Ryd(3d) 0.000518081 - 1.927792981 Hartree
243 C18 Ryd(3d) 0.000953481 - 2.361020296 Hartree
244 C18 Ryd(3d) 0.000731189 - 2.248264120 Hartree
245 C19 Cor(1s) 1.999996366 - -10.198645470 Hartree
246 C19 Val(2s) 0.970656193 - -0.100315862 Hartree
247 C19 Ryd(3s) 0.000435722 - 1.297753441 Hartree
248 C19 Ryd(4s) 0.000047668 - 3.959256705 Hartree
249 C19 Val(2p) 1.135252024 - -0.026237041 Hartree
250 C19 Ryd(3p) 0.004511015 - 0.931568622 Hartree
251 C19 Val(2p) 1.119789024 - -0.020578712 Hartree
252 C19 Ryd(3p) 0.004380743 - 0.878590212 Hartree
253 C19 Val(2p) 0.987644051 - -0.107263776 Hartree
254 C19 Ryd(3p) 0.000710286 - 0.618120487 Hartree
255 C19 Ryd(3d) 0.001063636 - 2.345841779 Hartree
256 C19 Ryd(3d) 0.000423698 - 1.855542029 Hartree
257 C19 Ryd(3d) 0.000447404 - 1.874210267 Hartree
258 C19 Ryd(3d) 0.000802199 - 2.378492184 Hartree
259 C19 Ryd(3d) 0.000734825 - 2.237354870 Hartree
260 C20 Cor(1s) 1.999996349 - -10.198841633 Hartree
261 C20 Val(2s) 0.966902348 - -0.098369235 Hartree
262 C20 Ryd(3s) 0.000522232 - 1.305839985 Hartree
263 C20 Ryd(4s) 0.000049433 - 3.953758013 Hartree
264 C20 Val(2p) 1.064877258 - -0.002623954 Hartree
265 C20 Ryd(3p) 0.004190425 - 0.715474848 Hartree
266 C20 Val(2p) 1.191517591 - -0.045553283 Hartree
267 C20 Ryd(3p) 0.005104008 - 1.104014293 Hartree
268 C20 Val(2p) 0.995728455 - -0.107970889 Hartree
269 C20 Ryd(3p) 0.000570223 - 0.616520037 Hartree
270 C20 Ryd(3d) 0.000847304 - 2.377625331 Hartree
271 C20 Ryd(3d) 0.000539339 - 1.935015652 Hartree
272 C20 Ryd(3d) 0.000356573 - 1.796073287 Hartree
273 C20 Ryd(3d) 0.001002159 - 2.352919958 Hartree
274 C20 Ryd(3d) 0.000734311 - 2.245177251 Hartree
275 C21 Cor(1s) 1.999996373 - -10.201804862 Hartree
276 C21 Val(2s) 0.954736330 - -0.091433930 Hartree
277 C21 Ryd(3s) 0.000479181 - 1.278781326 Hartree
278 C21 Ryd(4s) 0.000062337 - 4.001499045 Hartree
279 C21 Val(2p) 1.184766340 - -0.047608446 Hartree
280 C21 Ryd(3p) 0.004293817 - 1.131943436 Hartree
281 C21 Val(2p) 1.060069553 - -0.002933604 Hartree
282 C21 Ryd(3p) 0.003252230 - 0.783554093 Hartree
283 C21 Val(2p) 0.991624206 - -0.111059211 Hartree
284 C21 Ryd(3p) 0.000514389 - 0.620287603 Hartree
285 C21 Ryd(3d) 0.000805516 - 2.421166193 Hartree
286 C21 Ryd(3d) 0.000361301 - 1.809006658 Hartree
287 C21 Ryd(3d) 0.000490651 - 1.925345018 Hartree
288 C21 Ryd(3d) 0.001003330 - 2.368134423 Hartree
289 C21 Ryd(3d) 0.000719346 - 2.265511519 Hartree
290 H22 Val(1s) 0.762290547 - 0.096884530 Hartree
291 H22 Ryd(2s) 0.000884379 - 0.619930385 Hartree
292 H23 Val(1s) 0.757747583 - 0.103217891 Hartree
293 H23 Ryd(2s) 0.000798771 - 0.569853261 Hartree
294 H24 Val(1s) 0.758682643 - 0.103966375 Hartree
295 H24 Ryd(2s) 0.000781809 - 0.570493444 Hartree
296 H25 Val(1s) 0.756798646 - 0.106325630 Hartree
297 H25 Ryd(2s) 0.000782732 - 0.572590218 Hartree
298 H26 Val(1s) 0.742926635 - 0.118532339 Hartree
299 H26 Ryd(2s) 0.001112147 - 0.605259680 Hartree
300 H27 Val(1s) 0.750321445 - 0.101228293 Hartree
301 H27 Ryd(2s) 0.000403710 - 0.625857413 Hartree
302 H28 Val(1s) 0.740533299 - 0.127446183 Hartree
303 H28 Ryd(2s) 0.001199949 - 0.628149867 Hartree
304 H29 Val(1s) 0.756862118 - 0.102452238 Hartree
305 H29 Ryd(2s) 0.000804375 - 0.638914406 Hartree
306 H30 Val(1s) 0.768288705 - 0.088073483 Hartree
307 H30 Ryd(2s) 0.000469112 - 0.600219986 Hartree
308 H31 Val(1s) 0.792373382 - 0.065062814 Hartree
309 H31 Ryd(2s) 0.001784538 - 0.656328475 Hartree
310 H32 Val(1s) 0.792373382 - 0.065062814 Hartree
311 H32 Ryd(2s) 0.001784538 - 0.656328475 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994140 - -10.244601922 Hartree
2 CR(1)O2 s(100.00%) 1.999997715 - -19.182639844 Hartree
3 CR(1)C3 s(100.00%) 1.999995529 - -10.251994195 Hartree
4 CR(1)C4 s(100.00%) 1.999996333 - -10.190850259 Hartree
5 CR(1)C5 s(100.00%) 1.999996296 - -10.192249593 Hartree
6 CR(1)C6 s(100.00%) 1.999996520 - -10.198242967 Hartree
7 CR(1)C7 s(100.00%) 1.999996351 - -10.196440686 Hartree
8 CR(1)C8 s(100.00%) 1.999996284 - -10.188048790 Hartree
9 CR(1)C11 s(100.00%) 1.999996916 - -10.226023270 Hartree
10 CR(1)C12 s(100.00%) 1.999996045 - -10.192436416 Hartree
11 CR(1)C13 s(100.00%) 1.999995791 - -10.256907617 Hartree
12 CR(1)O14 s(100.00%) 1.999997922 - -19.227170730 Hartree
13 CR(1)N15 s(100.00%) 1.999997582 - -14.368556711 Hartree
14 CR(1)C16 s(100.00%) 1.999996488 - -10.213247408 Hartree
15 CR(1)C17 s(100.00%) 1.999996331 - -10.197546257 Hartree
16 CR(1)C18 s(100.00%) 1.999996343 - -10.197357701 Hartree
17 CR(1)C19 s(100.00%) 1.999996366 - -10.198645470 Hartree
18 CR(1)C20 s(100.00%) 1.999996349 - -10.198841633 Hartree
19 CR(1)C21 s(100.00%) 1.999996373 - -10.201804862 Hartree
20 LP(1)O2 s(38.81%)p1.57(61.11%)d0.00(0.08%) 1.963958010 - -0.478455180 Hartree
21 LP(2)O2 s(0.00%)p1.00(99.89%)d0.00(0.11%) 1.836019931 - -0.308109897 Hartree
22 LP(1)O14 s(43.72%)p1.29(56.21%)d0.00(0.07%) 1.976931291 - -0.532576338 Hartree
23 LP(2)O14 s(0.00%)p1.00(99.86%)d0.00(0.14%) 1.711287616 - -0.326700270 Hartree
24 LP(1)N15 s(46.98%)p1.13(52.94%)d0.00(0.08%) 1.955644684 - -0.370732468 Hartree
25 BD(1)C1(O2) 1s(20.41%)p3.89(79.35%)d0.01(0.24%) 0.639286683 - -0.036679558 Hartree
26 BD(1)O2(C1) 2s(28.11%)p2.55(71.75%)d0.00(0.13%) 1.361336818 - -0.404451031 Hartree
27 BD(1)C1(H30) 1s(26.16%)p2.82(73.74%)d0.00(0.10%) 1.230339624 - -0.135618046 Hartree
28 BD(1)H30(C1) 30s(100.00%) 0.768288164 - 0.088559677 Hartree
29 BD(1)C1(H31) 1s(26.75%)p2.74(73.16%)d0.00(0.10%) 1.223114556 - -0.144032710 Hartree
30 BD(1)H31(C1) 31s(100.00%) 0.792356220 - 0.067733552 Hartree
31 BD(1)C1(H32) 1s(26.75%)p2.74(73.16%)d0.00(0.10%) 1.223114556 - -0.144032710 Hartree
32 BD(1)H32(C1) 32s(100.00%) 0.792356220 - 0.067733552 Hartree
33 BD(1)O2(C3) 2s(33.03%)p2.02(66.82%)d0.00(0.14%) 1.353626967 - -0.412273954 Hartree
34 BD(1)C3(O2) 3s(25.46%)p2.92(74.35%)d0.01(0.19%) 0.666615724 - -0.000533062 Hartree
35 BD(1)C3(C4) 3s(37.94%)p1.63(62.01%)d0.00(0.05%) 1.007879242 - -0.024527623 Hartree
36 BD(1)C4(C3) 4s(34.15%)p1.93(65.77%)d0.00(0.07%) 1.001663873 - -0.015199964 Hartree
37 BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.971865613 - -0.112244110 Hartree
38 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.070632247 - -0.109850797 Hartree
39 BD(1)C3(C8) 3s(36.40%)p1.75(63.55%)d0.00(0.05%) 1.009046441 - -0.021251902 Hartree
40 BD(1)C8(C3) 8s(34.21%)p1.92(65.71%)d0.00(0.07%) 0.988355021 - -0.008131681 Hartree
41 BD(1)C4(C5) 4s(36.35%)p1.75(63.59%)d0.00(0.06%) 1.002181812 - 0.004542736 Hartree
42 BD(1)C5(C4) 5s(35.67%)p1.80(64.27%)d0.00(0.06%) 0.985734271 - 0.009906660 Hartree
43 BD(1)C4(H29) 4s(29.42%)p2.40(70.51%)d0.00(0.07%) 1.235252777 - -0.117633031 Hartree
44 BD(1)H29(C4) 29s(100.00%) 0.756860878 - 0.103158664 Hartree
45 BD(1)C5(C6) 5s(35.07%)p1.85(64.86%)d0.00(0.07%) 0.971461410 - 0.015004493 Hartree
46 BD(1)C6(C5) 6s(34.17%)p1.93(65.79%)d0.00(0.04%) 1.023177665 - -0.009781960 Hartree
47 BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.958860195 - -0.097060281 Hartree
48 BD(2)C6(C5) 6s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.059493788 - -0.097581388 Hartree
49 BD(1)C5(H28) 5s(29.20%)p2.42(70.73%)d0.00(0.07%) 1.252901497 - -0.111237972 Hartree
50 BD(1)H28(C5) 28s(100.00%) 0.740528891 - 0.128780328 Hartree
51 BD(1)C6(C7) 6s(34.00%)p1.94(65.95%)d0.00(0.05%) 1.018873324 - -0.011100103 Hartree
52 BD(1)C7(C6) 7s(35.31%)p1.83(64.63%)d0.00(0.07%) 0.976691576 - 0.008032034 Hartree
53 BD(1)C6(C11) 6s(31.77%)p2.15(68.17%)d0.00(0.05%) 0.996733315 - -0.032244944 Hartree
54 BD(1)C11(C6) 11s(35.81%)p1.79(64.15%)d0.00(0.04%) 1.004141681 - -0.038285670 Hartree
55 BD(1)C7(C8) 7s(35.94%)p1.78(63.99%)d0.00(0.06%) 0.995320225 - 0.005137752 Hartree
56 BD(1)C8(C7) 8s(36.28%)p1.75(63.66%)d0.00(0.06%) 0.992774208 - 0.008459648 Hartree
57 BD(2)C7(C8) 7s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.986823551 - -0.103877666 Hartree
58 BD(2)C8(C7) 8s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.040102784 - -0.103987583 Hartree
59 BD(1)C7(H10) 7s(28.66%)p2.49(71.26%)d0.00(0.07%) 1.229886728 - -0.114954709 Hartree
60 BD(1)H10(C7) 10s(100.00%) 0.764347678 - 0.102102518 Hartree
61 BD(1)C8(H9) 8s(29.44%)p2.39(70.49%)d0.00(0.07%) 1.242482716 - -0.114343558 Hartree
62 BD(1)H9(C8) 9s(100.00%) 0.749223870 - 0.112359665 Hartree
63 BD(1)C11(C12) 11s(34.35%)p1.91(65.60%)d0.00(0.05%) 1.001619398 - -0.032804530 Hartree
64 BD(1)C12(C11) 12s(32.35%)p2.09(67.58%)d0.00(0.07%) 0.992978724 - -0.017573538 Hartree
65 BD(1)C11(N15) 11s(29.78%)p2.35(70.12%)d0.00(0.10%) 0.850687365 - 0.013348514 Hartree
66 BD(1)N15(C11) 15s(38.74%)p1.58(61.05%)d0.01(0.21%) 1.155597011 - -0.198802722 Hartree
67 BD(2)C11(N15) 11s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.971840028 - -0.104982781 Hartree
68 BD(2)N15(C11) 15s(0.00%)p1.00(99.75%)d0.00(0.25%) 1.271008921 - -0.184377260 Hartree
69 BD(1)C12(C13) 12s(34.08%)p1.93(65.83%)d0.00(0.08%) 0.992301027 - 0.002637153 Hartree
70 BD(1)C13(C12) 13s(39.01%)p1.56(60.94%)d0.00(0.05%) 1.004215984 - -0.015045614 Hartree
71 BD(2)C12(C13) 12s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.105609065 - -0.116788602 Hartree
72 BD(2)C13(C12) 13s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.979337421 - -0.122007153 Hartree
73 BD(1)C12(H27) 12s(33.45%)p1.99(66.49%)d0.00(0.06%) 1.243822503 - -0.136874691 Hartree
74 BD(1)H27(C12) 27s(100.00%) 0.750319916 - 0.102010259 Hartree
75 BD(1)C13(O14) 13s(23.11%)p3.32(76.69%)d0.01(0.21%) 0.660550618 - -0.004102890 Hartree
76 BD(1)O14(C13) 14s(33.79%)p1.95(66.03%)d0.01(0.17%) 1.367514066 - -0.443391136 Hartree
77 BD(1)C13(C16) 13s(37.81%)p1.64(62.15%)d0.00(0.04%) 0.997587043 - -0.050279642 Hartree
78 BD(1)C16(C13) 16s(31.30%)p2.19(68.65%)d0.00(0.06%) 1.006885799 - -0.048636336 Hartree
79 BD(1)O14(N15) 14s(22.42%)p3.45(77.37%)d0.01(0.21%) 1.254087674 - -0.376729789 Hartree
80 BD(1)N15(O14) 15s(14.30%)p5.97(85.36%)d0.02(0.34%) 0.752939095 - -0.120729650 Hartree
81 BD(1)C16(C17) 16s(34.36%)p1.91(65.59%)d0.00(0.04%) 1.030470029 - -0.026094903 Hartree
82 BD(1)C17(C16) 17s(34.60%)p1.89(65.33%)d0.00(0.07%) 0.964736842 - 0.005566131 Hartree
83 BD(2)C16(C17) 16s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.031598949 - -0.108895791 Hartree
84 BD(2)C17(C16) 17s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.977627999 - -0.105482901 Hartree
85 BD(1)C16(C21) 16s(34.28%)p1.92(65.68%)d0.00(0.05%) 1.025603739 - -0.024971986 Hartree
86 BD(1)C21(C16) 21s(34.94%)p1.86(64.99%)d0.00(0.07%) 0.968400530 - 0.001652485 Hartree
87 BD(1)C17(C18) 17s(35.86%)p1.79(64.08%)d0.00(0.06%) 1.000738077 - -0.001438567 Hartree
88 BD(1)C18(C17) 18s(35.43%)p1.82(64.50%)d0.00(0.07%) 0.993035352 - 0.000500887 Hartree
89 BD(1)C17(H26) 17s(29.47%)p2.39(70.46%)d0.00(0.07%) 1.251387806 - -0.119036530 Hartree
90 BD(1)H26(C17) 26s(100.00%) 0.742923135 - 0.119711950 Hartree
91 BD(1)C18(C19) 18s(35.36%)p1.83(64.58%)d0.00(0.06%) 0.998630496 - -0.004993468 Hartree
92 BD(1)C19(C18) 19s(35.37%)p1.83(64.56%)d0.00(0.07%) 0.997820377 - -0.004362818 Hartree
93 BD(2)C18(C19) 18s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.992152602 - -0.106764103 Hartree
94 BD(2)C19(C18) 19s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.988110460 - -0.107878394 Hartree
95 BD(1)C18(H25) 18s(29.14%)p2.43(70.79%)d0.00(0.07%) 1.238257567 - -0.118335960 Hartree
96 BD(1)H25(C18) 25s(100.00%) 0.756797041 - 0.107114109 Hartree
97 BD(1)C19(C20) 19s(35.27%)p1.83(64.66%)d0.00(0.07%) 0.995881097 - -0.004721465 Hartree
98 BD(1)C20(C19) 20s(35.38%)p1.82(64.56%)d0.00(0.06%) 1.000194548 - -0.007006861 Hartree
99 BD(1)C19(H24) 19s(29.29%)p2.41(70.64%)d0.00(0.07%) 1.236979030 - -0.119582316 Hartree
100 BD(1)H24(C19) 24s(100.00%) 0.758681010 - 0.104760577 Hartree
101 BD(1)C20(C21) 20s(35.42%)p1.82(64.52%)d0.00(0.07%) 0.990842444 - -0.000754171 Hartree
102 BD(1)C21(C20) 21s(36.00%)p1.78(63.94%)d0.00(0.06%) 1.002696572 - -0.005323939 Hartree
103 BD(2)C20(C21) 20s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.996161585 - -0.108498227 Hartree
104 BD(2)C21(C20) 21s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.991882443 - -0.110750017 Hartree
105 BD(1)C20(H23) 20s(29.14%)p2.43(70.79%)d0.00(0.07%) 1.237267803 - -0.120251579 Hartree
106 BD(1)H23(C20) 23s(100.00%) 0.757746002 - 0.103999297 Hartree
107 BD(1)C21(H22) 21s(28.98%)p2.45(70.95%)d0.00(0.07%) 1.232485800 - -0.122066085 Hartree
108 BD(1)H22(C21) 22s(100.00%) 0.762288906 - 0.097681452 Hartree
109 RY(1)C1 s(21.12%)p2.50(52.75%)d1.24(26.13%) 0.002102925 - 1.123629102 Hartree
110 RY(2)C1 s(1.18%)p81.88(96.91%)d1.61(1.90%) 0.001562845 - 0.764082562 Hartree
111 RY(3)C1 s(0.00%)p1.00(0.23%)d99.99(99.77%) 0.001294646 - 2.012816816 Hartree
112 RY(4)C1 s(8.84%)p2.01(17.79%)d8.30(73.37%) 0.000305800 - 1.748733134 Hartree
113 RY(5)C1 s(0.00%)p1.00(97.31%)d0.03(2.69%) 0.000250775 - 0.587979545 Hartree
114 RY(6)C1 s(13.45%)p0.17(2.32%)d6.26(84.23%) 0.000032761 - 2.043043808 Hartree
115 RY(7)C1 s(45.73%)p0.03(1.27%)d1.16(52.99%) 0.000005460 - 3.031962262 Hartree
116 RY(8)C1 s(0.00%)p1.00(2.58%)d37.71(97.42%) 0.000001085 - 1.913285533 Hartree
117 RY(9)C1 s(60.64%)p0.37(22.59%)d0.28(16.77%) 0.000001977 - 1.332606652 Hartree
118 RY(10)C1 s(48.97%)p0.14(6.84%)d0.90(44.19%) 0.000000194 - 2.857201714 Hartree
119 RY(1)O2 s(19.11%)p3.81(72.80%)d0.42(8.09%) 0.002689837 - 1.137355125 Hartree
120 RY(2)O2 s(0.00%)p1.00(97.57%)d0.02(2.43%) 0.002272826 - 1.056272493 Hartree
121 RY(3)O2 s(9.12%)p7.89(71.98%)d2.07(18.90%) 0.000527847 - 1.896078996 Hartree
122 RY(4)O2 s(0.00%)p1.00(0.10%)d99.99(99.90%) 0.000207755 - 1.964194709 Hartree
123 RY(5)O2 s(64.65%)p0.49(31.69%)d0.06(3.65%) 0.000124553 - 2.297024358 Hartree
124 RY(6)O2 s(39.58%)p0.24(9.32%)d1.29(51.10%) 0.000053341 - 2.596549367 Hartree
125 RY(7)O2 s(43.99%)p0.11(4.66%)d1.17(51.35%) 0.000019986 - 2.928371910 Hartree
126 RY(8)O2 s(0.00%)p1.00(2.44%)d40.02(97.56%) 0.000011366 - 1.872431208 Hartree
127 RY(9)O2 s(11.28%)p0.73(8.19%)d7.14(80.52%) 0.000008432 - 2.445075854 Hartree
128 RY(10)O2 s(12.31%)p0.14(1.66%)d6.99(86.03%) 0.000004437 - 2.194683015 Hartree
129 RY(1)C3 s(1.27%)p75.50(96.13%)d2.04(2.59%) 0.006496123 - 0.988508387 Hartree
130 RY(2)C3 s(0.01%)p99.99(85.59%)d99.99(14.39%) 0.004107850 - 1.246203724 Hartree
131 RY(3)C3 s(0.00%)p1.00(0.35%)d99.99(99.65%) 0.001956293 - 1.989106957 Hartree
132 RY(4)C3 s(49.75%)p0.02(0.90%)d0.99(49.35%) 0.001526529 - 1.876458646 Hartree
133 RY(5)C3 s(0.00%)p1.00(1.11%)d88.75(98.89%) 0.000771964 - 1.911257321 Hartree
134 RY(6)C3 s(0.00%)p1.00(98.59%)d0.01(1.41%) 0.000446557 - 0.669242243 Hartree
135 RY(7)C3 s(27.67%)p0.36(9.86%)d2.26(62.47%) 0.000207661 - 1.968134285 Hartree
136 RY(8)C3 s(57.19%)p0.08(4.78%)d0.66(38.03%) 0.000109268 - 2.689599321 Hartree
137 RY(9)C3 s(57.46%)p0.04(2.45%)d0.70(40.09%) 0.000051463 - 3.317082656 Hartree
138 RY(10)C3 s(6.84%)p0.05(0.37%)d13.57(92.79%) 0.000002947 - 2.368552499 Hartree
139 RY(1)C4 s(0.11%)p99.99(92.26%)d69.08(7.63%) 0.003586203 - 1.281651742 Hartree
140 RY(2)C4 s(0.13%)p99.99(98.88%)d7.58(0.99%) 0.002278127 - 0.847844764 Hartree
141 RY(3)C4 s(0.00%)p1.00(67.46%)d0.48(32.54%) 0.000642602 - 1.043898231 Hartree
142 RY(4)C4 s(0.00%)p1.00(28.12%)d2.56(71.88%) 0.000560165 - 1.558956305 Hartree
143 RY(5)C4 s(87.43%)p0.00(0.10%)d0.14(12.47%) 0.000257117 - 1.230445686 Hartree
144 RY(6)C4 s(25.27%)p0.04(1.09%)d2.91(73.64%) 0.000075107 - 2.547667562 Hartree
145 RY(7)C4 s(54.88%)p0.03(1.82%)d0.79(43.31%) 0.000055694 - 3.326822688 Hartree
146 RY(8)C4 s(30.24%)p0.20(5.96%)d2.11(63.80%) 0.000022635 - 2.767584133 Hartree
147 RY(9)C4 s(0.00%)p1.00(4.47%)d21.39(95.53%) 0.000020671 - 1.770361545 Hartree
148 RY(10)C4 s(2.03%)p0.01(0.01%)d48.22(97.95%) 0.000000958 - 2.354516489 Hartree
149 RY(1)C5 s(0.02%)p99.99(94.03%)d99.99(5.95%) 0.004744773 - 1.280557188 Hartree
150 RY(2)C5 s(0.21%)p99.99(98.49%)d6.06(1.30%) 0.002837117 - 0.825969127 Hartree
151 RY(3)C5 s(0.00%)p1.00(5.76%)d16.35(94.24%) 0.000760374 - 1.874148761 Hartree
152 RY(4)C5 s(0.00%)p1.00(86.79%)d0.15(13.21%) 0.000411245 - 0.767627620 Hartree
153 RY(5)C5 s(94.51%)p0.00(0.40%)d0.05(5.09%) 0.000258709 - 1.138363868 Hartree
154 RY(6)C5 s(12.64%)p0.07(0.92%)d6.84(86.44%) 0.000088829 - 2.479435022 Hartree
155 RY(7)C5 s(54.64%)p0.05(2.69%)d0.78(42.67%) 0.000044199 - 3.280597041 Hartree
156 RY(8)C5 s(36.21%)p0.10(3.60%)d1.66(60.18%) 0.000030864 - 3.047204446 Hartree
157 RY(9)C5 s(0.00%)p1.00(7.49%)d12.35(92.51%) 0.000012782 - 1.749133066 Hartree
158 RY(10)C5 s(1.81%)p0.01(0.01%)d54.21(98.18%) 0.000003942 - 2.339662049 Hartree
159 RY(1)C6 s(0.70%)p99.99(94.58%)d6.73(4.72%) 0.005095230 - 1.339679275 Hartree
160 RY(2)C6 s(1.41%)p66.00(92.96%)d4.00(5.63%) 0.004428071 - 1.316383960 Hartree
161 RY(3)C6 s(0.00%)p1.00(83.89%)d0.19(16.11%) 0.000917099 - 0.902645309 Hartree
162 RY(4)C6 s(0.00%)p1.00(0.13%)d99.99(99.87%) 0.000634132 - 1.938079894 Hartree
163 RY(5)C6 s(0.00%)p1.00(15.99%)d5.25(84.01%) 0.000342818 - 1.727032235 Hartree
164 RY(6)C6 s(96.35%)p0.01(1.43%)d0.02(2.23%) 0.000325097 - 1.259397916 Hartree
165 RY(7)C6 s(13.45%)p0.22(2.96%)d6.21(83.59%) 0.000106528 - 2.684858801 Hartree
166 RY(8)C6 s(63.05%)p0.03(1.63%)d0.56(35.31%) 0.000097152 - 3.510079706 Hartree
167 RY(9)C6 s(20.37%)p0.31(6.31%)d3.60(73.33%) 0.000018747 - 2.661141364 Hartree
168 RY(10)C6 s(4.72%)p0.05(0.22%)d20.12(95.05%) 0.000004053 - 2.392363733 Hartree
169 RY(1)C7 s(0.05%)p99.99(93.23%)d99.99(6.72%) 0.004374560 - 1.302011171 Hartree
170 RY(2)C7 s(0.14%)p99.99(97.42%)d17.34(2.44%) 0.001988990 - 0.842350816 Hartree
171 RY(3)C7 s(0.00%)p1.00(3.83%)d25.10(96.17%) 0.000782128 - 1.896906307 Hartree
172 RY(4)C7 s(0.00%)p1.00(88.60%)d0.13(11.40%) 0.000395344 - 0.736524798 Hartree
173 RY(5)C7 s(97.11%)p0.00(0.33%)d0.03(2.55%) 0.000155306 - 1.078436996 Hartree
174 RY(6)C7 s(12.74%)p0.15(1.92%)d6.70(85.34%) 0.000090194 - 2.543444316 Hartree
175 RY(7)C7 s(58.74%)p0.05(2.85%)d0.65(38.42%) 0.000045410 - 3.345280311 Hartree
176 RY(8)C7 s(30.49%)p0.13(4.11%)d2.14(65.40%) 0.000017814 - 2.897602718 Hartree
177 RY(9)C7 s(0.00%)p1.00(7.61%)d12.14(92.39%) 0.000013563 - 1.743552490 Hartree
178 RY(10)C7 s(0.82%)p0.30(0.25%)d99.99(98.94%) 0.000004116 - 2.354377731 Hartree
179 RY(1)C8 s(0.08%)p99.99(94.45%)d72.06(5.47%) 0.004619521 - 1.249125633 Hartree
180 RY(2)C8 s(0.13%)p99.99(98.27%)d12.30(1.60%) 0.002945055 - 0.773107019 Hartree
181 RY(3)C8 s(0.00%)p1.00(96.08%)d0.04(3.92%) 0.000627157 - 0.654656135 Hartree
182 RY(4)C8 s(0.00%)p1.00(0.65%)d99.99(99.35%) 0.000548732 - 1.937287515 Hartree
183 RY(5)C8 s(97.65%)p0.00(0.11%)d0.02(2.24%) 0.000336880 - 1.140448084 Hartree
184 RY(6)C8 s(2.36%)p0.67(1.58%)d40.72(96.06%) 0.000093838 - 2.326154321 Hartree
185 RY(7)C8 s(96.83%)p0.00(0.01%)d0.03(3.16%) 0.000048095 - 4.177120182 Hartree
186 RY(8)C8 s(0.00%)p1.00(3.31%)d29.18(96.69%) 0.000025863 - 1.783181684 Hartree
187 RY(9)C8 s(1.22%)p4.41(5.38%)d76.55(93.40%) 0.000012995 - 2.193934003 Hartree
188 RY(10)C8 s(1.80%)p0.19(0.34%)d54.47(97.86%) 0.000002351 - 2.380111919 Hartree
189 RY(1)H9 s(100.00%) 0.001184088 - 0.585513412 Hartree
190 RY(1)H10 s(100.00%) 0.000887631 - 0.635125879 Hartree
191 RY(1)C11 s(11.40%)p7.36(83.87%)d0.42(4.73%) 0.010307399 - 0.970686363 Hartree
192 RY(2)C11 s(9.45%)p8.73(82.49%)d0.85(8.06%) 0.003523374 - 1.260815355 Hartree
193 RY(3)C11 s(0.00%)p1.00(8.93%)d10.20(91.07%) 0.001619189 - 1.876271974 Hartree
194 RY(4)C11 s(44.04%)p0.52(23.06%)d0.75(32.90%) 0.001136619 - 1.681725723 Hartree
195 RY(5)C11 s(0.00%)p1.00(4.83%)d19.70(95.17%) 0.000815664 - 1.854167510 Hartree
196 RY(6)C11 s(0.00%)p1.00(86.38%)d0.16(13.62%) 0.000231409 - 0.841893508 Hartree
197 RY(7)C11 s(50.46%)p0.00(0.24%)d0.98(49.30%) 0.000197406 - 2.191746123 Hartree
198 RY(8)C11 s(71.64%)p0.03(1.90%)d0.37(26.45%) 0.000129211 - 3.544234203 Hartree
199 RY(9)C11 s(11.65%)p0.65(7.52%)d6.94(80.83%) 0.000066642 - 2.493047664 Hartree
200 RY(10)C11 s(1.42%)p0.74(1.05%)d68.88(97.54%) 0.000003875 - 2.371237116 Hartree
201 RY(1)C12 s(6.72%)p12.82(86.20%)d1.05(7.08%) 0.002437698 - 1.383236338 Hartree
202 RY(2)C12 s(4.75%)p19.75(93.86%)d0.29(1.39%) 0.001195668 - 0.802328838 Hartree
203 RY(3)C12 s(0.00%)p1.00(87.27%)d0.15(12.73%) 0.000620376 - 0.741876954 Hartree
204 RY(4)C12 s(62.68%)p0.26(16.48%)d0.33(20.84%) 0.000470152 - 1.291873710 Hartree
205 RY(5)C12 s(0.00%)p1.00(7.11%)d13.07(92.89%) 0.000328659 - 1.819596080 Hartree
206 RY(6)C12 s(27.19%)p0.03(0.94%)d2.64(71.88%) 0.000125397 - 1.999382408 Hartree
207 RY(7)C12 s(5.46%)p0.23(1.28%)d17.08(93.26%) 0.000034726 - 2.474828022 Hartree
208 RY(8)C12 s(0.00%)p1.00(5.70%)d16.55(94.30%) 0.000028215 - 1.806445118 Hartree
209 RY(9)C12 s(84.42%)p0.01(1.09%)d0.17(14.49%) 0.000023623 - 3.820774058 Hartree
210 RY(10)C12 s(8.89%)p0.03(0.25%)d10.21(90.85%) 0.000001883 - 2.570759499 Hartree
211 RY(1)C13 s(7.38%)p11.92(88.03%)d0.62(4.59%) 0.008294019 - 0.949768487 Hartree
212 RY(2)C13 s(11.57%)p6.71(77.63%)d0.93(10.81%) 0.004031939 - 1.301903040 Hartree
213 RY(3)C13 s(0.00%)p1.00(0.39%)d99.99(99.61%) 0.001686671 - 1.967170261 Hartree
214 RY(4)C13 s(40.33%)p0.39(15.74%)d1.09(43.93%) 0.001191435 - 1.740737862 Hartree
215 RY(5)C13 s(0.00%)p1.00(19.96%)d4.01(80.04%) 0.000943178 - 1.691134392 Hartree
216 RY(6)C13 s(0.00%)p1.00(79.71%)d0.25(20.29%) 0.000531469 - 0.908053599 Hartree
217 RY(7)C13 s(40.87%)p0.02(0.63%)d1.43(58.50%) 0.000354162 - 2.262839202 Hartree
218 RY(8)C13 s(69.66%)p0.06(3.86%)d0.38(26.48%) 0.000137543 - 3.454881127 Hartree
219 RY(9)C13 s(29.07%)p0.47(13.71%)d1.97(57.22%) 0.000118599 - 2.412132560 Hartree
220 RY(10)C13 s(1.19%)p0.53(0.64%)d82.25(98.17%) 0.000009240 - 2.414905649 Hartree
221 RY(1)O14 s(7.79%)p8.22(64.04%)d3.62(28.17%) 0.002447431 - 1.353116737 Hartree
222 RY(2)O14 s(0.00%)p1.00(64.50%)d0.55(35.50%) 0.001009655 - 1.266965958 Hartree
223 RY(3)O14 s(0.00%)p1.00(18.08%)d4.53(81.92%) 0.000767480 - 1.779848578 Hartree
224 RY(4)O14 s(15.92%)p3.23(51.48%)d2.05(32.60%) 0.000537624 - 1.760611375 Hartree
225 RY(5)O14 s(28.62%)p0.59(16.83%)d1.91(54.55%) 0.000228228 - 2.289253784 Hartree
226 RY(6)O14 s(30.52%)p1.99(60.65%)d0.29(8.83%) 0.000151735 - 1.633157998 Hartree
227 RY(7)O14 s(17.69%)p0.34(5.98%)d4.31(76.33%) 0.000029662 - 2.620640380 Hartree
228 RY(8)O14 s(0.00%)p1.00(17.56%)d4.69(82.44%) 0.000016544 - 1.788546597 Hartree
229 RY(9)O14 s(54.09%)p0.00(0.20%)d0.84(45.70%) 0.000014513 - 2.812001236 Hartree
230 RY(10)O14 s(45.42%)p0.03(1.20%)d1.18(53.38%) 0.000002405 - 3.226653315 Hartree
231 RY(1)N15 s(2.14%)p38.00(81.28%)d7.75(16.58%) 0.002858078 - 1.096099126 Hartree
232 RY(2)N15 s(0.66%)p99.99(97.72%)d2.45(1.62%) 0.001678263 - 0.878716843 Hartree
233 RY(3)N15 s(0.00%)p1.00(83.44%)d0.20(16.56%) 0.001185085 - 0.945545195 Hartree
234 RY(4)N15 s(0.00%)p1.00(8.83%)d10.33(91.17%) 0.000752405 - 1.845007106 Hartree
235 RY(5)N15 s(15.93%)p0.21(3.30%)d5.07(80.78%) 0.000325979 - 2.260639390 Hartree
236 RY(6)N15 s(62.01%)p0.17(10.70%)d0.44(27.29%) 0.000128963 - 1.745073851 Hartree
237 RY(7)N15 s(6.63%)p1.01(6.71%)d13.08(86.66%) 0.000030889 - 2.312861323 Hartree
238 RY(8)N15 s(0.00%)p1.00(7.98%)d11.52(92.02%) 0.000015509 - 1.863111523 Hartree
239 RY(9)N15 s(58.94%)p0.00(0.25%)d0.69(40.81%) 0.000008180 - 2.974015173 Hartree
240 RY(10)N15 s(53.68%)p0.01(0.70%)d0.85(45.62%) 0.000002997 - 3.241097869 Hartree
241 RY(1)C16 s(1.19%)p78.22(93.15%)d4.75(5.66%) 0.005169603 - 1.360870953 Hartree
242 RY(2)C16 s(1.10%)p86.11(94.50%)d4.01(4.41%) 0.004389667 - 1.254128054 Hartree
243 RY(3)C16 s(0.00%)p1.00(45.21%)d1.21(54.79%) 0.000850341 - 1.358539775 Hartree
244 RY(4)C16 s(0.00%)p1.00(12.75%)d6.84(87.25%) 0.000676527 - 1.767219380 Hartree
245 RY(5)C16 s(97.79%)p0.02(2.02%)d0.00(0.18%) 0.000363262 - 1.280211534 Hartree
246 RY(6)C16 s(0.00%)p1.00(42.05%)d1.38(57.95%) 0.000286659 - 1.402323587 Hartree
247 RY(7)C16 s(6.88%)p0.40(2.78%)d13.14(90.34%) 0.000142064 - 2.544262229 Hartree
248 RY(8)C16 s(67.02%)p0.02(1.47%)d0.47(31.51%) 0.000093734 - 3.506422276 Hartree
249 RY(9)C16 s(20.45%)p0.29(5.88%)d3.60(73.67%) 0.000023055 - 2.700915701 Hartree
250 RY(10)C16 s(5.62%)p0.05(0.29%)d16.73(94.09%) 0.000002233 - 2.396385767 Hartree
251 RY(1)C17 s(0.14%)p99.99(94.02%)d41.75(5.84%) 0.004689131 - 1.259886656 Hartree
252 RY(2)C17 s(0.57%)p99.99(96.95%)d4.38(2.49%) 0.002586874 - 0.810871856 Hartree
253 RY(3)C17 s(0.00%)p1.00(43.03%)d1.32(56.97%) 0.000721419 - 1.359919428 Hartree
254 RY(4)C17 s(0.00%)p1.00(51.69%)d0.93(48.31%) 0.000480642 - 1.239273127 Hartree
255 RY(5)C17 s(96.31%)p0.01(1.06%)d0.03(2.63%) 0.000175165 - 1.077156147 Hartree
256 RY(6)C17 s(6.64%)p0.25(1.66%)d13.80(91.70%) 0.000093850 - 2.416529690 Hartree
257 RY(7)C17 s(60.91%)p0.04(2.74%)d0.60(36.35%) 0.000041569 - 3.393530911 Hartree
258 RY(8)C17 s(33.52%)p0.11(3.67%)d1.87(62.81%) 0.000024241 - 2.963711442 Hartree
259 RY(9)C17 s(0.00%)p1.00(5.33%)d17.77(94.67%) 0.000013881 - 1.765313681 Hartree
260 RY(10)C17 s(1.98%)p0.02(0.04%)d49.59(97.98%) 0.000002284 - 2.331107222 Hartree
261 RY(1)C18 s(0.09%)p99.99(92.70%)d77.65(7.21%) 0.004690305 - 1.265852479 Hartree
262 RY(2)C18 s(0.26%)p99.99(98.71%)d3.95(1.03%) 0.002385590 - 0.717949597 Hartree
263 RY(3)C18 s(0.00%)p1.00(1.44%)d68.46(98.56%) 0.000642760 - 1.923702768 Hartree
264 RY(4)C18 s(0.00%)p1.00(87.64%)d0.14(12.36%) 0.000365481 - 0.734371902 Hartree
265 RY(5)C18 s(98.16%)p0.00(0.21%)d0.02(1.63%) 0.000158263 - 1.041035849 Hartree
266 RY(6)C18 s(0.86%)p1.33(1.15%)d99.99(97.99%) 0.000118154 - 2.342969254 Hartree
267 RY(7)C18 s(98.04%)p0.00(0.05%)d0.02(1.91%) 0.000044634 - 4.198043505 Hartree
268 RY(8)C18 s(0.41%)p17.35(7.03%)d99.99(92.56%) 0.000003088 - 2.153431946 Hartree
269 RY(9)C18 s(0.00%)p1.00(10.96%)d8.12(89.04%) 0.000001434 - 1.695841936 Hartree
270 RY(10)C18 s(2.25%)p0.13(0.29%)d43.32(97.46%) 0.000000890 - 2.337363354 Hartree
271 RY(1)C19 s(0.16%)p99.99(92.21%)d46.53(7.62%) 0.004560004 - 1.267307026 Hartree
272 RY(2)C19 s(0.00%)p1.00(98.90%)d0.01(1.10%) 0.002168203 - 0.707838750 Hartree
273 RY(3)C19 s(0.00%)p1.00(2.56%)d38.07(97.44%) 0.000621768 - 1.902896596 Hartree
274 RY(4)C19 s(0.00%)p1.00(88.35%)d0.13(11.65%) 0.000492610 - 0.730067289 Hartree
275 RY(5)C19 s(2.88%)p0.39(1.14%)d33.29(95.98%) 0.000117512 - 2.307514395 Hartree
276 RY(6)C19 s(95.49%)p0.00(0.12%)d0.05(4.39%) 0.000104289 - 1.030828972 Hartree
277 RY(7)C19 s(98.26%)p0.00(0.01%)d0.02(1.73%) 0.000039255 - 4.212803012 Hartree
278 RY(8)C19 s(0.03%)p99.99(7.03%)d99.99(92.95%) 0.000002960 - 2.137403807 Hartree
279 RY(9)C19 s(0.00%)p1.00(9.13%)d9.95(90.87%) 0.000000600 - 1.715523517 Hartree
280 RY(10)C19 s(3.25%)p0.22(0.72%)d29.56(96.03%) 0.000000323 - 2.346696835 Hartree
281 RY(1)C20 s(0.07%)p99.99(92.79%)d98.51(7.14%) 0.004704878 - 1.261009761 Hartree
282 RY(2)C20 s(0.35%)p99.99(98.58%)d3.11(1.08%) 0.002420465 - 0.715382917 Hartree
283 RY(3)C20 s(0.00%)p1.00(1.21%)d81.37(98.79%) 0.000645712 - 1.924683203 Hartree
284 RY(4)C20 s(0.00%)p1.00(88.35%)d0.13(11.65%) 0.000385189 - 0.723995483 Hartree
285 RY(5)C20 s(91.93%)p0.00(0.13%)d0.09(7.94%) 0.000156428 - 1.121966855 Hartree
286 RY(6)C20 s(6.89%)p0.20(1.35%)d13.32(91.76%) 0.000112840 - 2.246861493 Hartree
287 RY(7)C20 s(98.02%)p0.00(0.04%)d0.02(1.94%) 0.000043550 - 4.195077194 Hartree
288 RY(8)C20 s(0.00%)p1.00(10.48%)d8.54(89.52%) 0.000002105 - 1.699457628 Hartree
289 RY(9)C20 s(0.13%)p49.55(6.63%)d99.99(93.24%) 0.000003019 - 2.147134166 Hartree
290 RY(10)C20 s(2.67%)p0.23(0.63%)d36.17(96.70%) 0.000001096 - 2.348843432 Hartree
291 RY(1)C21 s(0.02%)p99.99(93.21%)d99.99(6.77%) 0.004402405 - 1.274602171 Hartree
292 RY(2)C21 s(0.20%)p99.99(96.95%)d14.27(2.85%) 0.001888444 - 0.822553604 Hartree
293 RY(3)C21 s(0.00%)p1.00(7.08%)d13.12(92.92%) 0.000627928 - 1.842126891 Hartree
294 RY(4)C21 s(0.00%)p1.00(86.02%)d0.16(13.98%) 0.000468777 - 0.766400715 Hartree
295 RY(5)C21 s(96.05%)p0.01(0.52%)d0.04(3.43%) 0.000168991 - 1.058966166 Hartree
296 RY(6)C21 s(11.64%)p0.21(2.40%)d7.39(85.96%) 0.000082478 - 2.484838915 Hartree
297 RY(7)C21 s(57.11%)p0.05(3.10%)d0.70(39.79%) 0.000045649 - 3.313025792 Hartree
298 RY(8)C21 s(32.45%)p0.12(3.87%)d1.96(63.69%) 0.000016078 - 2.939986159 Hartree
299 RY(9)C21 s(0.00%)p1.00(6.93%)d13.42(93.07%) 0.000011398 - 1.745802478 Hartree
300 RY(10)C21 s(2.61%)p0.02(0.07%)d37.23(97.32%) 0.000001035 - 2.340378786 Hartree
301 RY(1)H22 s(100.00%) 0.000886020 - 0.619133464 Hartree
302 RY(1)H23 s(100.00%) 0.000800352 - 0.569071855 Hartree
303 RY(1)H24 s(100.00%) 0.000783441 - 0.569699241 Hartree
304 RY(1)H25 s(100.00%) 0.000784337 - 0.571801738 Hartree
305 RY(1)H26 s(100.00%) 0.001115648 - 0.604080069 Hartree
306 RY(1)H27 s(100.00%) 0.000405239 - 0.625075447 Hartree
307 RY(1)H28 s(100.00%) 0.001204357 - 0.626815722 Hartree
308 RY(1)H29 s(100.00%) 0.000805615 - 0.638207981 Hartree
309 RY(1)H30 s(100.00%) 0.000469653 - 0.599733792 Hartree
310 RY(1)H31 s(100.00%) 0.001801700 - 0.653657737 Hartree
311 RY(1)H32 s(100.00%) 0.001801700 - 0.653657737 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 328 1.999994140 - -10.244601922 Hartree
2 CR(1)O2 329 1.999997715 - -19.182639844 Hartree
3 CR(1)C3 330 1.999995529 - -10.251994195 Hartree
4 CR(1)C4 331 1.999996333 - -10.190850259 Hartree
5 CR(1)C5 332 1.999996296 - -10.192249593 Hartree
6 CR(1)C6 333 1.999996520 - -10.198242967 Hartree
7 CR(1)C7 334 1.999996351 - -10.196440686 Hartree
8 CR(1)C8 335 1.999996284 - -10.188048790 Hartree
9 CR(1)C11 336 1.999996916 - -10.226023270 Hartree
10 CR(1)C12 337 1.999996045 - -10.192436416 Hartree
11 CR(1)C13 338 1.999995791 - -10.256907617 Hartree
12 CR(1)O14 339 1.999997922 - -19.227170730 Hartree
13 CR(1)N15 340 1.999997582 - -14.368556711 Hartree
14 CR(1)C16 341 1.999996488 - -10.213247408 Hartree
15 CR(1)C17 342 1.999996331 - -10.197546257 Hartree
16 CR(1)C18 343 1.999996343 - -10.197357701 Hartree
17 CR(1)C19 344 1.999996366 - -10.198645470 Hartree
18 CR(1)C20 345 1.999996349 - -10.198841633 Hartree
19 CR(1)C21 346 1.999996373 - -10.201804862 Hartree
20 LP(1)O2 347 1.963958010 - -0.478455180 Hartree
21 LP(2)O2 348 1.836019931 - -0.308109897 Hartree
22 LP(1)O14 349 1.976931291 - -0.532576338 Hartree
23 LP(2)O14 350 1.711287616 - -0.326700270 Hartree
24 LP(1)N15 351 1.955644684 - -0.370732468 Hartree
25 BD(1)C1-O2 352, 353 1.992899133 - -0.729839328 Hartree
26 BD(1)C1-H30 354, 355 1.991072245 - -0.501929977 Hartree
27 BD(1)C1-H31 356, 357 1.995915970 - -0.504613300 Hartree
28 BD(1)C1-H32 358, 359 1.995915970 - -0.504613300 Hartree
29 BD(1)O2-C3 360, 361 1.991879208 - -0.790210466 Hartree
30 BD(1)C3-C4 362, 363 1.981605057 - -0.602091966 Hartree
31 BD(2)C3-C4 364, 365 1.643780529 - -0.251885826 Hartree
32 BD(1)C3-C8 366, 367 1.975660386 - -0.594361363 Hartree
33 BD(1)C4-C5 368, 369 1.975928945 - -0.582982250 Hartree
34 BD(1)C4-H29 370, 371 1.979476766 - -0.489676811 Hartree
35 BD(1)C5-C6 372, 373 1.974338228 - -0.576607981 Hartree
36 BD(2)C5-C6 374, 375 1.642727683 - -0.237653603 Hartree
37 BD(1)C5-H28 376, 377 1.980660072 - -0.475960678 Hartree
38 BD(1)C6-C7 378, 379 1.975208048 - -0.578499169 Hartree
39 BD(1)C6-C11 380, 381 1.970739657 - -0.569008834 Hartree
40 BD(1)C7-C8 382, 383 1.977304634 - -0.586576918 Hartree
41 BD(2)C7-C8 384, 385 1.710871694 - -0.247207722 Hartree
42 BD(1)C7-H10 386, 387 1.981835515 - -0.487266579 Hartree
43 BD(1)C8-H9 388, 389 1.980080367 - -0.481704974 Hartree
44 BD(1)C11-C12 390, 391 1.969940506 - -0.575165704 Hartree
45 BD(1)C11-N15 392, 393 1.989664177 - -0.732236713 Hartree
46 BD(2)C11-N15 394, 395 1.888023065 - -0.308776455 Hartree
47 BD(1)C12-C13 396, 397 1.978996259 - -0.614863289 Hartree
48 BD(2)C12-C13 398, 399 1.788418238 - -0.269137047 Hartree
49 BD(1)C12-H27 400, 401 1.981883640 - -0.509743273 Hartree
50 BD(1)C13-O14 402, 403 1.991597776 - -0.815332243 Hartree
51 BD(1)C13-C16 404, 405 1.974411739 - -0.592322187 Hartree
52 BD(1)O14-N15 406, 407 1.983647972 - -0.742532810 Hartree
53 BD(1)C16-C17 408, 409 1.974633537 - -0.586305586 Hartree
54 BD(2)C16-C17 410, 411 1.630010069 - -0.246862086 Hartree
55 BD(1)C16-C21 412, 413 1.973364607 - -0.588195390 Hartree
56 BD(1)C17-C18 414, 415 1.980690215 - -0.588029441 Hartree
57 BD(1)C17-H26 416, 417 1.982019005 - -0.484759670 Hartree
58 BD(1)C18-C19 418, 419 1.981803978 - -0.587746032 Hartree
59 BD(2)C18-C19 420, 421 1.650424495 - -0.247555060 Hartree
60 BD(1)C18-H25 422, 423 1.983098467 - -0.487644848 Hartree
61 BD(1)C19-C20 424, 425 1.981489487 - -0.587995430 Hartree
62 BD(1)C19-H24 426, 427 1.983719746 - -0.489926688 Hartree
63 BD(1)C20-C21 428, 429 1.980565335 - -0.590974338 Hartree
64 BD(2)C20-C21 430, 431 1.674581811 - -0.251346695 Hartree
65 BD(1)C20-H23 432, 433 1.983150182 - -0.489935687 Hartree
66 BD(1)C21-H22 434, 435 1.982632715 - -0.493320986 Hartree
67 BD*(1)C1-O2 0.007724367 - 0.288708740 Hartree
68 BD*(1)C1-H30 0.007555543 - 0.454871608 Hartree
69 BD*(1)C1-H31 0.019554807 - 0.428314142 Hartree
70 BD*(1)C1-H32 0.019554807 - 0.428314142 Hartree
71 BD*(1)O2-C3 0.028363483 - 0.377403450 Hartree
72 BD*(1)C3-C4 0.027938058 - 0.562364379 Hartree
73 BD*(2)C3-C4 0.398717331 β 0.029790918 Hartree
74 BD*(1)C3-C8 0.021741076 β 0.564977781 Hartree
75 BD*(1)C4-C5 0.011987138 β 0.597431646 Hartree
76 BD*(1)C4-H29 0.012636889 β 0.475202444 Hartree
77 BD*(1)C5-C6 0.020300847 β 0.581830514 Hartree
78 BD*(2)C5-C6 0.375626299 β 0.043011934 Hartree
79 BD*(1)C5-H28 0.012770315 β 0.493503034 Hartree
80 BD*(1)C6-C7 0.020356852 β 0.575431101 Hartree
81 BD*(1)C6-C11 0.030135338 β 0.498478220 Hartree
82 BD*(1)C7-C8 0.010789799 β 0.600174318 Hartree
83 BD*(2)C7-C8 0.316054641 β 0.039342473 Hartree
84 BD*(1)C7-H10 0.012398890 β 0.474414388 Hartree
85 BD*(1)C8-H9 0.011626219 β 0.479721081 Hartree
86 BD*(1)C11-C12 0.024657616 β 0.524787636 Hartree
87 BD*(1)C11-N15 0.016620198 β 0.546782506 Hartree
88 BD*(2)C11-N15 0.354825883 β 0.019416414 Hartree
89 BD*(1)C12-C13 0.017520752 β 0.602454828 Hartree
90 BD*(2)C12-C13 0.296528248 β 0.030341292 Hartree
91 BD*(1)C12-H27 0.012258779 β 0.474878841 Hartree
92 BD*(1)C13-O14 0.036466909 β 0.367838217 Hartree
93 BD*(1)C13-C16 0.030061103 β 0.493406208 Hartree
94 BD*(1)O14-N15 0.023378797 β 0.245073371 Hartree
95 BD*(1)C16-C17 0.020573334 β 0.565776814 Hartree
96 BD*(2)C16-C17 0.379216878 β 0.032483394 Hartree
97 BD*(1)C16-C21 0.020639662 β 0.564875889 Hartree
98 BD*(1)C17-C18 0.013083215 β 0.587091761 Hartree
99 BD*(1)C17-H26 0.012291936 β 0.485435089 Hartree
100 BD*(1)C18-C19 0.014646895 β 0.578389746 Hartree
101 BD*(2)C18-C19 0.329838568 β 0.032912564 Hartree
102 BD*(1)C18-H25 0.011956140 β 0.476422997 Hartree
103 BD*(1)C19-C20 0.014586158 β 0.576267104 Hartree
104 BD*(1)C19-H24 0.011940294 β 0.475104949 Hartree
105 BD*(1)C20-C21 0.012973680 β 0.584896229 Hartree
106 BD*(2)C20-C21 0.313462217 β 0.032098451 Hartree
107 BD*(1)C20-H23 0.011863624 β 0.473683405 Hartree
108 BD*(1)C21-H22 0.012141991 β 0.468936353 Hartree
109 RY(1)C1 436 0.002102925 β 1.123629102 Hartree
110 RY(2)C1 437 0.001562845 β 0.764082562 Hartree
111 RY(3)C1 438 0.001294646 β 2.012816816 Hartree
112 RY(4)C1 439 0.000305800 β 1.748733134 Hartree
113 RY(5)C1 440 0.000250775 β 0.587979545 Hartree
114 RY(6)C1 441 0.000032761 β 2.043043808 Hartree
115 RY(7)C1 442 0.000005460 β 3.031962262 Hartree
116 RY(8)C1 443 0.000001085 β 1.913285533 Hartree
117 RY(9)C1 444 0.000001977 β 1.332606652 Hartree
118 RY(10)C1 445 0.000000194 β 2.857201714 Hartree
119 RY(1)O2 446 0.002689837 β 1.137355125 Hartree
120 RY(2)O2 447 0.002272826 β 1.056272493 Hartree
121 RY(3)O2 448 0.000527847 β 1.896078996 Hartree
122 RY(4)O2 449 0.000207755 β 1.964194709 Hartree
123 RY(5)O2 450 0.000124553 β 2.297024358 Hartree
124 RY(6)O2 451 0.000053341 β 2.596549367 Hartree
125 RY(7)O2 452 0.000019986 β 2.928371910 Hartree
126 RY(8)O2 453 0.000011366 β 1.872431208 Hartree
127 RY(9)O2 454 0.000008432 β 2.445075854 Hartree
128 RY(10)O2 455 0.000004437 β 2.194683015 Hartree
129 RY(1)C3 456 0.006496123 β 0.988508387 Hartree
130 RY(2)C3 457 0.004107850 β 1.246203724 Hartree
131 RY(3)C3 458 0.001956293 β 1.989106957 Hartree
132 RY(4)C3 459 0.001526529 β 1.876458646 Hartree
133 RY(5)C3 460 0.000771964 β 1.911257321 Hartree
134 RY(6)C3 461 0.000446557 β 0.669242243 Hartree
135 RY(7)C3 462 0.000207661 β 1.968134285 Hartree
136 RY(8)C3 463 0.000109268 β 2.689599321 Hartree
137 RY(9)C3 464 0.000051463 β 3.317082656 Hartree
138 RY(10)C3 465 0.000002947 β 2.368552499 Hartree
139 RY(1)C4 466 0.003586203 β 1.281651742 Hartree
140 RY(2)C4 467 0.002278127 β 0.847844764 Hartree
141 RY(3)C4 468 0.000642602 β 1.043898231 Hartree
142 RY(4)C4 469 0.000560165 β 1.558956305 Hartree
143 RY(5)C4 470 0.000257117 β 1.230445686 Hartree
144 RY(6)C4 471 0.000075107 β 2.547667562 Hartree
145 RY(7)C4 472 0.000055694 β 3.326822688 Hartree
146 RY(8)C4 473 0.000022635 β 2.767584133 Hartree
147 RY(9)C4 474 0.000020671 β 1.770361545 Hartree
148 RY(10)C4 475 0.000000958 β 2.354516489 Hartree
149 RY(1)C5 476 0.004744773 β 1.280557188 Hartree
150 RY(2)C5 477 0.002837117 β 0.825969127 Hartree
151 RY(3)C5 478 0.000760374 β 1.874148761 Hartree
152 RY(4)C5 479 0.000411245 β 0.767627620 Hartree
153 RY(5)C5 480 0.000258709 β 1.138363868 Hartree
154 RY(6)C5 481 0.000088829 β 2.479435022 Hartree
155 RY(7)C5 482 0.000044199 β 3.280597041 Hartree
156 RY(8)C5 483 0.000030864 β 3.047204446 Hartree
157 RY(9)C5 484 0.000012782 β 1.749133066 Hartree
158 RY(10)C5 485 0.000003942 β 2.339662049 Hartree
159 RY(1)C6 486 0.005095230 β 1.339679275 Hartree
160 RY(2)C6 487 0.004428071 β 1.316383960 Hartree
161 RY(3)C6 488 0.000917099 β 0.902645309 Hartree
162 RY(4)C6 489 0.000634132 β 1.938079894 Hartree
163 RY(5)C6 490 0.000342818 β 1.727032235 Hartree
164 RY(6)C6 491 0.000325097 β 1.259397916 Hartree
165 RY(7)C6 492 0.000106528 β 2.684858801 Hartree
166 RY(8)C6 493 0.000097152 β 3.510079706 Hartree
167 RY(9)C6 494 0.000018747 β 2.661141364 Hartree
168 RY(10)C6 495 0.000004053 β 2.392363733 Hartree
169 RY(1)C7 496 0.004374560 β 1.302011171 Hartree
170 RY(2)C7 497 0.001988990 β 0.842350816 Hartree
171 RY(3)C7 498 0.000782128 β 1.896906307 Hartree
172 RY(4)C7 499 0.000395344 β 0.736524798 Hartree
173 RY(5)C7 500 0.000155306 β 1.078436996 Hartree
174 RY(6)C7 501 0.000090194 β 2.543444316 Hartree
175 RY(7)C7 502 0.000045410 β 3.345280311 Hartree
176 RY(8)C7 503 0.000017814 β 2.897602718 Hartree
177 RY(9)C7 504 0.000013563 β 1.743552490 Hartree
178 RY(10)C7 505 0.000004116 β 2.354377731 Hartree
179 RY(1)C8 506 0.004619521 β 1.249125633 Hartree
180 RY(2)C8 507 0.002945055 β 0.773107019 Hartree
181 RY(3)C8 508 0.000627157 β 0.654656135 Hartree
182 RY(4)C8 509 0.000548732 β 1.937287515 Hartree
183 RY(5)C8 510 0.000336880 β 1.140448084 Hartree
184 RY(6)C8 511 0.000093838 β 2.326154321 Hartree
185 RY(7)C8 512 0.000048095 β 4.177120182 Hartree
186 RY(8)C8 513 0.000025863 β 1.783181684 Hartree
187 RY(9)C8 514 0.000012995 β 2.193934003 Hartree
188 RY(10)C8 515 0.000002351 β 2.380111919 Hartree
189 RY(1)H9 516 0.001184088 β 0.585513412 Hartree
190 RY(1)H10 517 0.000887631 β 0.635125879 Hartree
191 RY(1)C11 518 0.010307399 β 0.970686363 Hartree
192 RY(2)C11 519 0.003523374 β 1.260815355 Hartree
193 RY(3)C11 520 0.001619189 β 1.876271974 Hartree
194 RY(4)C11 521 0.001136619 β 1.681725723 Hartree
195 RY(5)C11 522 0.000815664 β 1.854167510 Hartree
196 RY(6)C11 523 0.000231409 β 0.841893508 Hartree
197 RY(7)C11 524 0.000197406 β 2.191746123 Hartree
198 RY(8)C11 525 0.000129211 β 3.544234203 Hartree
199 RY(9)C11 526 0.000066642 β 2.493047664 Hartree
200 RY(10)C11 527 0.000003875 β 2.371237116 Hartree
201 RY(1)C12 528 0.002437698 β 1.383236338 Hartree
202 RY(2)C12 529 0.001195668 β 0.802328838 Hartree
203 RY(3)C12 530 0.000620376 β 0.741876954 Hartree
204 RY(4)C12 531 0.000470152 β 1.291873710 Hartree
205 RY(5)C12 532 0.000328659 β 1.819596080 Hartree
206 RY(6)C12 533 0.000125397 β 1.999382408 Hartree
207 RY(7)C12 534 0.000034726 β 2.474828022 Hartree
208 RY(8)C12 535 0.000028215 β 1.806445118 Hartree
209 RY(9)C12 536 0.000023623 β 3.820774058 Hartree
210 RY(10)C12 537 0.000001883 β 2.570759499 Hartree
211 RY(1)C13 538 0.008294019 β 0.949768487 Hartree
212 RY(2)C13 539 0.004031939 β 1.301903040 Hartree
213 RY(3)C13 540 0.001686671 β 1.967170261 Hartree
214 RY(4)C13 541 0.001191435 β 1.740737862 Hartree
215 RY(5)C13 542 0.000943178 β 1.691134392 Hartree
216 RY(6)C13 543 0.000531469 β 0.908053599 Hartree
217 RY(7)C13 544 0.000354162 β 2.262839202 Hartree
218 RY(8)C13 545 0.000137543 β 3.454881127 Hartree
219 RY(9)C13 546 0.000118599 β 2.412132560 Hartree
220 RY(10)C13 547 0.000009240 β 2.414905649 Hartree
221 RY(1)O14 548 0.002447431 β 1.353116737 Hartree
222 RY(2)O14 549 0.001009655 β 1.266965958 Hartree
223 RY(3)O14 550 0.000767480 β 1.779848578 Hartree
224 RY(4)O14 551 0.000537624 β 1.760611375 Hartree
225 RY(5)O14 552 0.000228228 β 2.289253784 Hartree
226 RY(6)O14 553 0.000151735 β 1.633157998 Hartree
227 RY(7)O14 554 0.000029662 β 2.620640380 Hartree
228 RY(8)O14 555 0.000016544 β 1.788546597 Hartree
229 RY(9)O14 556 0.000014513 β 2.812001236 Hartree
230 RY(10)O14 557 0.000002405 β 3.226653315 Hartree
231 RY(1)N15 558 0.002858078 β 1.096099126 Hartree
232 RY(2)N15 559 0.001678263 β 0.878716843 Hartree
233 RY(3)N15 560 0.001185085 β 0.945545195 Hartree
234 RY(4)N15 561 0.000752405 β 1.845007106 Hartree
235 RY(5)N15 562 0.000325979 β 2.260639390 Hartree
236 RY(6)N15 563 0.000128963 β 1.745073851 Hartree
237 RY(7)N15 564 0.000030889 β 2.312861323 Hartree
238 RY(8)N15 565 0.000015509 β 1.863111523 Hartree
239 RY(9)N15 566 0.000008180 β 2.974015173 Hartree
240 RY(10)N15 567 0.000002997 β 3.241097869 Hartree
241 RY(1)C16 568 0.005169603 β 1.360870953 Hartree
242 RY(2)C16 569 0.004389667 β 1.254128054 Hartree
243 RY(3)C16 570 0.000850341 β 1.358539775 Hartree
244 RY(4)C16 571 0.000676527 β 1.767219380 Hartree
245 RY(5)C16 572 0.000363262 β 1.280211534 Hartree
246 RY(6)C16 573 0.000286659 β 1.402323587 Hartree
247 RY(7)C16 574 0.000142064 β 2.544262229 Hartree
248 RY(8)C16 575 0.000093734 β 3.506422276 Hartree
249 RY(9)C16 576 0.000023055 β 2.700915701 Hartree
250 RY(10)C16 577 0.000002233 β 2.396385767 Hartree
251 RY(1)C17 578 0.004689131 β 1.259886656 Hartree
252 RY(2)C17 579 0.002586874 β 0.810871856 Hartree
253 RY(3)C17 580 0.000721419 β 1.359919428 Hartree
254 RY(4)C17 581 0.000480642 β 1.239273127 Hartree
255 RY(5)C17 582 0.000175165 β 1.077156147 Hartree
256 RY(6)C17 583 0.000093850 β 2.416529690 Hartree
257 RY(7)C17 584 0.000041569 β 3.393530911 Hartree
258 RY(8)C17 585 0.000024241 β 2.963711442 Hartree
259 RY(9)C17 586 0.000013881 β 1.765313681 Hartree
260 RY(10)C17 587 0.000002284 β 2.331107222 Hartree
261 RY(1)C18 588 0.004690305 β 1.265852479 Hartree
262 RY(2)C18 589 0.002385590 β 0.717949597 Hartree
263 RY(3)C18 590 0.000642760 β 1.923702768 Hartree
264 RY(4)C18 591 0.000365481 β 0.734371902 Hartree
265 RY(5)C18 592 0.000158263 β 1.041035849 Hartree
266 RY(6)C18 593 0.000118154 β 2.342969254 Hartree
267 RY(7)C18 594 0.000044634 β 4.198043505 Hartree
268 RY(8)C18 595 0.000003088 β 2.153431946 Hartree
269 RY(9)C18 596 0.000001434 β 1.695841936 Hartree
270 RY(10)C18 597 0.000000890 β 2.337363354 Hartree
271 RY(1)C19 598 0.004560004 β 1.267307026 Hartree
272 RY(2)C19 599 0.002168203 β 0.707838750 Hartree
273 RY(3)C19 600 0.000621768 β 1.902896596 Hartree
274 RY(4)C19 601 0.000492610 β 0.730067289 Hartree
275 RY(5)C19 602 0.000117512 β 2.307514395 Hartree
276 RY(6)C19 603 0.000104289 β 1.030828972 Hartree
277 RY(7)C19 604 0.000039255 β 4.212803012 Hartree
278 RY(8)C19 605 0.000002960 β 2.137403807 Hartree
279 RY(9)C19 606 0.000000600 β 1.715523517 Hartree
280 RY(10)C19 607 0.000000323 β 2.346696835 Hartree
281 RY(1)C20 608 0.004704878 β 1.261009761 Hartree
282 RY(2)C20 609 0.002420465 β 0.715382917 Hartree
283 RY(3)C20 610 0.000645712 β 1.924683203 Hartree
284 RY(4)C20 611 0.000385189 β 0.723995483 Hartree
285 RY(5)C20 612 0.000156428 β 1.121966855 Hartree
286 RY(6)C20 613 0.000112840 β 2.246861493 Hartree
287 RY(7)C20 614 0.000043550 β 4.195077194 Hartree
288 RY(8)C20 615 0.000002105 β 1.699457628 Hartree
289 RY(9)C20 616 0.000003019 β 2.147134166 Hartree
290 RY(10)C20 617 0.000001096 β 2.348843432 Hartree
291 RY(1)C21 618 0.004402405 β 1.274602171 Hartree
292 RY(2)C21 619 0.001888444 β 0.822553604 Hartree
293 RY(3)C21 620 0.000627928 β 1.842126891 Hartree
294 RY(4)C21 621 0.000468777 β 0.766400715 Hartree
295 RY(5)C21 622 0.000168991 β 1.058966166 Hartree
296 RY(6)C21 623 0.000082478 β 2.484838915 Hartree
297 RY(7)C21 624 0.000045649 β 3.313025792 Hartree
298 RY(8)C21 625 0.000016078 β 2.939986159 Hartree
299 RY(9)C21 626 0.000011398 β 1.745802478 Hartree
300 RY(10)C21 627 0.000001035 β 2.340378786 Hartree
301 RY(1)H22 628 0.000886020 β 0.619133464 Hartree
302 RY(1)H23 629 0.000800352 β 0.569071855 Hartree
303 RY(1)H24 630 0.000783441 β 0.569699241 Hartree
304 RY(1)H25 631 0.000784337 β 0.571801738 Hartree
305 RY(1)H26 632 0.001115648 β 0.604080069 Hartree
306 RY(1)H27 633 0.000405239 β 0.625075447 Hartree
307 RY(1)H28 634 0.001204357 β 0.626815722 Hartree
308 RY(1)H29 635 0.000805615 β 0.638207981 Hartree
309 RY(1)H30 636 0.000469653 β 0.599733792 Hartree
310 RY(1)H31 637 0.001801700 β 0.653657737 Hartree
311 RY(1)H32 638 0.001801700 β 0.653657737 Hartree

Quote

HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU