WebMO Job Summary

611624: PCy3, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry C18H33P
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1047.17037966 Hartree
Dipole Moment 1.2754 Debye
Server batch (624904)
CPU time 722.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.3152656 0.01051612846
b 0.2786983 0.00929637463
c 0.1661815 0.00554321817

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -77.05912 Ha
2 - 2 - -10.18491 Ha
3 - 2 - -10.18456 Ha
4 - 2 - -10.18444 Ha
5 - 2 - -10.17853 Ha
6 - 2 - -10.17805 Ha
7 - 2 - -10.17732 Ha
8 - 2 - -10.17684 Ha
9 - 2 - -10.17677 Ha
10 - 2 - -10.1762 Ha
11 - 2 - -10.17607 Ha
12 - 2 - -10.17576 Ha
13 - 2 - -10.17539 Ha
14 - 2 - -10.17525 Ha
15 - 2 - -10.17475 Ha
16 - 2 - -10.17468 Ha
17 - 2 - -10.17417 Ha
18 - 2 - -10.17401 Ha
19 - 2 - -10.17377 Ha
20 - 2 - -6.52657 Ha
21 - 2 - -4.6891 Ha
22 - 2 - -4.68896 Ha
23 - 2 - -4.68418 Ha
24 - 2 - -0.82916 Ha
25 - 2 - -0.82132 Ha
26 - 2 - -0.8203 Ha
27 - 2 - -0.75284 Ha
28 - 2 - -0.73657 Ha
29 - 2 - -0.73432 Ha
30 - 2 - -0.73364 Ha
31 - 2 - -0.72902 Ha
32 - 2 - -0.72712 Ha
33 - 2 - -0.63384 Ha
34 - 2 - -0.60711 Ha
35 - 2 - -0.60366 Ha
36 - 2 - -0.60013 Ha
37 - 2 - -0.59431 Ha
38 - 2 - -0.59212 Ha
39 - 2 - -0.55419 Ha
40 - 2 - -0.54658 Ha
41 - 2 - -0.54472 Ha
42 - 2 - -0.52246 Ha
43 - 2 - -0.47054 Ha
44 - 2 - -0.46768 Ha
45 - 2 - -0.46042 Ha
46 - 2 - -0.43811 Ha
47 - 2 - -0.43515 Ha
48 - 2 - -0.43488 Ha
49 - 2 - -0.43342 Ha
50 - 2 - -0.43011 Ha
51 - 2 - -0.42822 Ha
52 - 2 - -0.42486 Ha
53 - 2 - -0.4219 Ha
54 - 2 - -0.40321 Ha
55 - 2 - -0.37953 Ha
56 - 2 - -0.37383 Ha
57 - 2 - -0.37323 Ha
58 - 2 - -0.37067 Ha
59 - 2 - -0.36989 Ha
60 - 2 - -0.36699 Ha
61 - 2 - -0.35088 Ha
62 - 2 - -0.34752 Ha
63 - 2 - -0.34315 Ha
64 - 2 - -0.34124 Ha
65 - 2 - -0.33975 Ha
66 - 2 - -0.33652 Ha
67 - 2 - -0.33299 Ha
68 - 2 - -0.33228 Ha
69 - 2 - -0.32041 Ha
70 - 2 - -0.31578 Ha
71 - 2 - -0.31304 Ha
72 - 2 - -0.30619 Ha
73 - 2 - -0.29898 Ha
74 - 2 - -0.29635 Ha
75 - 2 - -0.29224 Ha
76 - 2 - -0.26453 Ha
77 - 2 - -0.26348 Ha
78 - 2 - -0.20607 Ha
79 - 0 - 0.05359 Ha
80 - 0 - 0.06296 Ha
81 - 0 - 0.07351 Ha
82 - 0 - 0.08906 Ha
83 - 0 - 0.09961 Ha
84 - 0 - 0.10036 Ha
85 - 0 - 0.11156 Ha
86 - 0 - 0.11581 Ha
87 - 0 - 0.12071 Ha
88 - 0 - 0.13018 Ha
89 - 0 - 0.13477 Ha
90 - 0 - 0.14153 Ha
91 - 0 - 0.14258 Ha
92 - 0 - 0.15 Ha
93 - 0 - 0.15388 Ha
94 - 0 - 0.15488 Ha
95 - 0 - 0.1605 Ha
96 - 0 - 0.1634 Ha
97 - 0 - 0.16533 Ha
98 - 0 - 0.16742 Ha
99 - 0 - 0.17065 Ha
100 - 0 - 0.17296 Ha
101 - 0 - 0.1764 Ha
102 - 0 - 0.17898 Ha
103 - 0 - 0.17971 Ha
104 - 0 - 0.18286 Ha
105 - 0 - 0.18463 Ha
106 - 0 - 0.18752 Ha
107 - 0 - 0.19195 Ha
108 - 0 - 0.19366 Ha
109 - 0 - 0.19667 Ha
110 - 0 - 0.20101 Ha
111 - 0 - 0.20595 Ha
112 - 0 - 0.21142 Ha
113 - 0 - 0.21995 Ha
114 - 0 - 0.22993 Ha
115 - 0 - 0.23304 Ha
116 - 0 - 0.23901 Ha
117 - 0 - 0.24341 Ha
118 - 0 - 0.25447 Ha
119 - 0 - 0.26138 Ha
120 - 0 - 0.26371 Ha
121 - 0 - 0.26761 Ha
122 - 0 - 0.26873 Ha
123 - 0 - 0.27531 Ha
124 - 0 - 0.27657 Ha
125 - 0 - 0.28062 Ha
126 - 0 - 0.28737 Ha
127 - 0 - 0.29076 Ha
128 - 0 - 0.29543 Ha
129 - 0 - 0.29711 Ha
130 - 0 - 0.30511 Ha
131 - 0 - 0.31317 Ha
132 - 0 - 0.31994 Ha
133 - 0 - 0.39029 Ha
134 - 0 - 0.43307 Ha
135 - 0 - 0.44428 Ha
136 - 0 - 0.46435 Ha
137 - 0 - 0.47785 Ha
138 - 0 - 0.49489 Ha
139 - 0 - 0.52215 Ha
140 - 0 - 0.52614 Ha
141 - 0 - 0.53642 Ha
142 - 0 - 0.54266 Ha
143 - 0 - 0.54487 Ha
144 - 0 - 0.54855 Ha
145 - 0 - 0.55355 Ha
146 - 0 - 0.55953 Ha
147 - 0 - 0.56106 Ha
148 - 0 - 0.56853 Ha
149 - 0 - 0.57705 Ha
150 - 0 - 0.59847 Ha
151 - 0 - 0.60129 Ha
152 - 0 - 0.61091 Ha
153 - 0 - 0.61688 Ha
154 - 0 - 0.62335 Ha
155 - 0 - 0.6292 Ha
156 - 0 - 0.63832 Ha
157 - 0 - 0.64344 Ha
158 - 0 - 0.65114 Ha
159 - 0 - 0.65731 Ha
160 - 0 - 0.66337 Ha
161 - 0 - 0.66854 Ha
162 - 0 - 0.66924 Ha
163 - 0 - 0.67362 Ha
164 - 0 - 0.7045 Ha
165 - 0 - 0.70762 Ha
166 - 0 - 0.71755 Ha
167 - 0 - 0.72085 Ha
168 - 0 - 0.72938 Ha
169 - 0 - 0.73536 Ha
170 - 0 - 0.74583 Ha
171 - 0 - 0.74823 Ha
172 - 0 - 0.78373 Ha
173 - 0 - 0.79272 Ha
174 - 0 - 0.80272 Ha
175 - 0 - 0.81269 Ha
176 - 0 - 0.81784 Ha
177 - 0 - 0.8203 Ha
178 - 0 - 0.82248 Ha
179 - 0 - 0.82815 Ha
180 - 0 - 0.83973 Ha
181 - 0 - 0.84808 Ha
182 - 0 - 0.85603 Ha
183 - 0 - 0.86454 Ha
184 - 0 - 0.8673 Ha
185 - 0 - 0.87324 Ha
186 - 0 - 0.88088 Ha
187 - 0 - 0.88233 Ha
188 - 0 - 0.88716 Ha
189 - 0 - 0.88889 Ha
190 - 0 - 0.89395 Ha
191 - 0 - 0.89732 Ha
192 - 0 - 0.89968 Ha
193 - 0 - 0.90433 Ha
194 - 0 - 0.90542 Ha
195 - 0 - 0.91443 Ha
196 - 0 - 0.91684 Ha
197 - 0 - 0.92789 Ha
198 - 0 - 0.93212 Ha
199 - 0 - 0.93921 Ha
200 - 0 - 0.94165 Ha
201 - 0 - 0.94671 Ha
202 - 0 - 0.94812 Ha
203 - 0 - 0.9528 Ha
204 - 0 - 0.95527 Ha
205 - 0 - 0.96215 Ha
206 - 0 - 0.96792 Ha
207 - 0 - 0.96994 Ha
208 - 0 - 0.9733 Ha
209 - 0 - 0.97957 Ha
210 - 0 - 0.98246 Ha
211 - 0 - 0.98571 Ha
212 - 0 - 0.98761 Ha
213 - 0 - 1.00192 Ha
214 - 0 - 1.00682 Ha
215 - 0 - 1.02525 Ha
216 - 0 - 1.0419 Ha
217 - 0 - 1.04407 Ha
218 - 0 - 1.05874 Ha
219 - 0 - 1.07171 Ha
220 - 0 - 1.09391 Ha
221 - 0 - 1.11121 Ha
222 - 0 - 1.12108 Ha
223 - 0 - 1.13263 Ha
224 - 0 - 1.14441 Ha
225 - 0 - 1.18191 Ha
226 - 0 - 1.19259 Ha
227 - 0 - 1.1959 Ha
228 - 0 - 1.22929 Ha
229 - 0 - 1.25072 Ha
230 - 0 - 1.26445 Ha
231 - 0 - 1.28613 Ha
232 - 0 - 1.36953 Ha
233 - 0 - 1.38819 Ha
234 - 0 - 1.39108 Ha
235 - 0 - 1.39475 Ha
236 - 0 - 1.40447 Ha
237 - 0 - 1.40949 Ha
238 - 0 - 1.41786 Ha
239 - 0 - 1.42786 Ha
240 - 0 - 1.43692 Ha
241 - 0 - 1.45082 Ha
242 - 0 - 1.46524 Ha
243 - 0 - 1.47801 Ha
244 - 0 - 1.56902 Ha
245 - 0 - 1.59499 Ha
246 - 0 - 1.60665 Ha
247 - 0 - 1.62084 Ha
248 - 0 - 1.63596 Ha
249 - 0 - 1.65302 Ha
250 - 0 - 1.68841 Ha
251 - 0 - 1.71002 Ha
252 - 0 - 1.71772 Ha
253 - 0 - 1.72729 Ha
254 - 0 - 1.72975 Ha
255 - 0 - 1.74594 Ha
256 - 0 - 1.75478 Ha
257 - 0 - 1.76331 Ha
258 - 0 - 1.76853 Ha
259 - 0 - 1.78769 Ha
260 - 0 - 1.80877 Ha
261 - 0 - 1.8429 Ha
262 - 0 - 1.88366 Ha
263 - 0 - 1.8871 Ha
264 - 0 - 1.8898 Ha
265 - 0 - 1.89942 Ha
266 - 0 - 1.90248 Ha
267 - 0 - 1.90574 Ha
268 - 0 - 1.91293 Ha
269 - 0 - 1.92106 Ha
270 - 0 - 1.92358 Ha
271 - 0 - 1.93303 Ha
272 - 0 - 1.94622 Ha
273 - 0 - 1.96511 Ha
274 - 0 - 1.98654 Ha
275 - 0 - 1.99292 Ha
276 - 0 - 1.9987 Ha
277 - 0 - 2.0106 Ha
278 - 0 - 2.01161 Ha
279 - 0 - 2.01395 Ha
280 - 0 - 2.01684 Ha
281 - 0 - 2.02234 Ha
282 - 0 - 2.03503 Ha
283 - 0 - 2.05193 Ha
284 - 0 - 2.05746 Ha
285 - 0 - 2.07554 Ha
286 - 0 - 2.08155 Ha
287 - 0 - 2.08395 Ha
288 - 0 - 2.08773 Ha
289 - 0 - 2.1105 Ha
290 - 0 - 2.12964 Ha
291 - 0 - 2.13742 Ha
292 - 0 - 2.14629 Ha
293 - 0 - 2.15397 Ha
294 - 0 - 2.15575 Ha
295 - 0 - 2.24558 Ha
296 - 0 - 2.27334 Ha
297 - 0 - 2.27538 Ha
298 - 0 - 2.29187 Ha
299 - 0 - 2.2992 Ha
300 - 0 - 2.3084 Ha
301 - 0 - 2.35407 Ha
302 - 0 - 2.36402 Ha
303 - 0 - 2.36954 Ha
304 - 0 - 2.37747 Ha
305 - 0 - 2.38 Ha
306 - 0 - 2.38247 Ha
307 - 0 - 2.3843 Ha
308 - 0 - 2.38675 Ha
309 - 0 - 2.39097 Ha
310 - 0 - 2.3992 Ha
311 - 0 - 2.40252 Ha
312 - 0 - 2.40357 Ha
313 - 0 - 2.40889 Ha
314 - 0 - 2.41153 Ha
315 - 0 - 2.41535 Ha
316 - 0 - 2.43702 Ha
317 - 0 - 2.45319 Ha
318 - 0 - 2.46248 Ha
319 - 0 - 2.59709 Ha
320 - 0 - 2.60332 Ha
321 - 0 - 2.61024 Ha
322 - 0 - 2.62209 Ha
323 - 0 - 2.62605 Ha
324 - 0 - 2.62889 Ha
325 - 0 - 2.66713 Ha
326 - 0 - 2.67266 Ha
327 - 0 - 2.67527 Ha
328 - 0 - 2.72636 Ha
329 - 0 - 2.73075 Ha
330 - 0 - 2.73427 Ha
331 - 0 - 2.7421 Ha
332 - 0 - 2.7618 Ha
333 - 0 - 2.77692 Ha
334 - 0 - 2.79127 Ha
335 - 0 - 2.79908 Ha
336 - 0 - 2.81518 Ha
337 - 0 - 3.56708 Ha
338 - 0 - 4.13744 Ha
339 - 0 - 4.14497 Ha
340 - 0 - 4.15135 Ha
341 - 0 - 4.24848 Ha
342 - 0 - 4.26169 Ha
343 - 0 - 4.26785 Ha
344 - 0 - 4.28379 Ha
345 - 0 - 4.28732 Ha
346 - 0 - 4.30027 Ha
347 - 0 - 4.54471 Ha
348 - 0 - 4.55214 Ha
349 - 0 - 4.55371 Ha
350 - 0 - 4.55664 Ha
351 - 0 - 4.56333 Ha
352 - 0 - 4.57405 Ha
353 - 0 - 4.59428 Ha
354 - 0 - 4.60715 Ha
355 - 0 - 4.62789 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.45906  
2 C -0.45380  
3 C -0.46002  
4 C -0.54039  
5 C -0.46108  
6 C -0.45558  
7 H 0.23842  
8 H 0.22329  
9 H 0.23379  
10 H 0.23358  
11 P 0.85933  
12 C -0.55279  
13 C -0.45659  
14 C -0.45448  
15 C -0.45920  
16 C -0.45632  
17 C -0.45652  
18 H 0.24568  
19 H 0.22471  
20 H 0.22329  
21 H 0.23812  
22 H 0.23730  
23 H 0.22318  
24 H 0.22343  
25 H 0.23717  
26 H 0.23260  
27 H 0.22255  
28 H 0.24218  
29 C -0.55336  
30 C -0.46072  
31 C -0.45535  
32 C -0.45840  
33 C -0.45406  
34 C -0.45780  
35 H 0.23071  
36 H 0.23073  
37 H 0.22355  
38 H 0.23780  
39 H 0.23640  
40 H 0.22481  
41 H 0.22281  
42 H 0.23810  
43 H 0.23803  
44 H 0.23296  
45 H 0.23486  
46 H 0.22980  
47 H 0.22719  
48 H 0.23534  
49 H 0.22373  
50 H 0.23814  
51 H 0.22480  
52 H 0.23714  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1S) 1.999325837 - -10.038763703 Hartree
2 C1 Val(2S) 1.032900941 - -0.224154576 Hartree
3 C1 Ryd(3S) 0.000622146 - 1.471929326 Hartree
4 C1 Ryd(4S) 0.000020772 - 4.286318142 Hartree
5 C1 Val(2p) 1.159085642 - -0.065394257 Hartree
6 C1 Ryd(3p) 0.002817605 - 0.734175244 Hartree
7 C1 Val(2p) 1.078207436 - -0.059790085 Hartree
8 C1 Ryd(3p) 0.001773388 - 0.673840711 Hartree
9 C1 Val(2p) 1.178061937 - -0.066973408 Hartree
10 C1 Ryd(3p) 0.002694510 - 0.783996741 Hartree
11 C1 Ryd(3d) 0.000594142 - 2.173410655 Hartree
12 C1 Ryd(3d) 0.000812545 - 2.172922889 Hartree
13 C1 Ryd(3d) 0.000915709 - 2.161208761 Hartree
14 C1 Ryd(3d) 0.000702339 - 2.069163734 Hartree
15 C1 Ryd(3d) 0.000527959 - 2.006796862 Hartree
16 C2 Cor(1S) 1.999327508 - -10.040367500 Hartree
17 C2 Val(2S) 1.031881936 - -0.224333359 Hartree
18 C2 Ryd(3S) 0.000686089 - 1.487637063 Hartree
19 C2 Ryd(4S) 0.000020171 - 4.288435241 Hartree
20 C2 Val(2p) 1.063819379 - -0.058799428 Hartree
21 C2 Ryd(3p) 0.002179515 - 0.684509370 Hartree
22 C2 Val(2p) 1.192167079 - -0.069502980 Hartree
23 C2 Ryd(3p) 0.004167285 - 0.848468644 Hartree
24 C2 Val(2p) 1.154593212 - -0.066412962 Hartree
25 C2 Ryd(3p) 0.001386121 - 0.664317106 Hartree
26 C2 Ryd(3d) 0.000805207 - 2.131939556 Hartree
27 C2 Ryd(3d) 0.000589705 - 2.154332733 Hartree
28 C2 Ryd(3d) 0.000795494 - 2.131028143 Hartree
29 C2 Ryd(3d) 0.000631880 - 2.085937535 Hartree
30 C2 Ryd(3d) 0.000754136 - 2.074376881 Hartree
31 C3 Cor(1S) 1.999291627 - -10.038272355 Hartree
32 C3 Val(2S) 1.023487190 - -0.222951526 Hartree
33 C3 Ryd(3S) 0.000782255 - 1.507305689 Hartree
34 C3 Ryd(4S) 0.000022269 - 4.285648992 Hartree
35 C3 Val(2p) 1.094600395 - -0.067273821 Hartree
36 C3 Ryd(3p) 0.002761642 - 0.809070054 Hartree
37 C3 Val(2p) 1.124457052 - -0.069305993 Hartree
38 C3 Ryd(3p) 0.001811278 - 0.692454964 Hartree
39 C3 Val(2p) 1.205577110 - -0.073628603 Hartree
40 C3 Ryd(3p) 0.003631584 - 0.862683862 Hartree
41 C3 Ryd(3d) 0.000764526 - 2.149756800 Hartree
42 C3 Ryd(3d) 0.000731021 - 2.165658642 Hartree
43 C3 Ryd(3d) 0.001120699 - 2.183373466 Hartree
44 C3 Ryd(3d) 0.000500559 - 2.132484227 Hartree
45 C3 Ryd(3d) 0.000480576 - 2.030269147 Hartree
46 C4 Cor(1S) 1.999225950 - -10.050815811 Hartree
47 C4 Val(2S) 1.054644755 - -0.268936930 Hartree
48 C4 Ryd(3S) 0.002371541 - 1.574273523 Hartree
49 C4 Ryd(4S) 0.000027952 - 4.277147731 Hartree
50 C4 Val(2p) 1.177634006 - -0.130437583 Hartree
51 C4 Ryd(3p) 0.004953740 - 0.930112344 Hartree
52 C4 Val(2p) 1.098733388 - -0.081451428 Hartree
53 C4 Ryd(3p) 0.002483259 - 0.853063060 Hartree
54 C4 Val(2p) 1.192808766 - -0.094622687 Hartree
55 C4 Ryd(3p) 0.003512795 - 0.872920457 Hartree
56 C4 Ryd(3d) 0.000641771 - 2.179798327 Hartree
57 C4 Ryd(3d) 0.000903417 - 2.098995027 Hartree
58 C4 Ryd(3d) 0.000993840 - 2.172885663 Hartree
59 C4 Ryd(3d) 0.000759247 - 2.059065539 Hartree
60 C4 Ryd(3d) 0.000692672 - 2.054371152 Hartree
61 C5 Cor(1S) 1.999301194 - -10.036918524 Hartree
62 C5 Val(2S) 1.026868666 - -0.222592971 Hartree
63 C5 Ryd(3S) 0.000993261 - 1.527467452 Hartree
64 C5 Ryd(4S) 0.000021790 - 4.277677066 Hartree
65 C5 Val(2p) 1.068077658 - -0.063544140 Hartree
66 C5 Ryd(3p) 0.002703093 - 0.762954441 Hartree
67 C5 Val(2p) 1.194092917 - -0.070632193 Hartree
68 C5 Ryd(3p) 0.004104025 - 0.863191707 Hartree
69 C5 Val(2p) 1.159606646 - -0.068526127 Hartree
70 C5 Ryd(3p) 0.001709779 - 0.688759838 Hartree
71 C5 Ryd(3d) 0.000798115 - 2.129414524 Hartree
72 C5 Ryd(3d) 0.000608349 - 2.179252157 Hartree
73 C5 Ryd(3d) 0.000841737 - 2.156045867 Hartree
74 C5 Ryd(3d) 0.000629925 - 2.116439329 Hartree
75 C5 Ryd(3d) 0.000724623 - 2.070058269 Hartree
76 C6 Cor(1S) 1.999324202 - -10.039129406 Hartree
77 C6 Val(2S) 1.031910243 - -0.223520347 Hartree
78 C6 Ryd(3S) 0.000649466 - 1.479730569 Hartree
79 C6 Ryd(4S) 0.000020313 - 4.292488849 Hartree
80 C6 Val(2p) 1.088658805 - -0.059837073 Hartree
81 C6 Ryd(3p) 0.002529404 - 0.711653738 Hartree
82 C6 Val(2p) 1.124767970 - -0.063427982 Hartree
83 C6 Ryd(3p) 0.001790044 - 0.658857774 Hartree
84 C6 Val(2p) 1.198990929 - -0.068652627 Hartree
85 C6 Ryd(3p) 0.003365083 - 0.824999286 Hartree
86 C6 Ryd(3d) 0.000738962 - 2.144201766 Hartree
87 C6 Ryd(3d) 0.000743599 - 2.140017724 Hartree
88 C6 Ryd(3d) 0.001099333 - 2.180980215 Hartree
89 C6 Ryd(3d) 0.000522337 - 2.110256923 Hartree
90 C6 Ryd(3d) 0.000465563 - 2.008997985 Hartree
91 H7 Val(1S) 0.760374067 - 0.102075119 Hartree
92 H7 Ryd(2S) 0.001203994 - 0.656777806 Hartree
93 H8 Val(1S) 0.774875245 - 0.089822564 Hartree
94 H8 Ryd(2S) 0.001832569 - 0.680434479 Hartree
95 H9 Val(1S) 0.764244146 - 0.099392500 Hartree
96 H9 Ryd(2S) 0.001964796 - 0.704666736 Hartree
97 H10 Val(1S) 0.765136631 - 0.102044528 Hartree
98 H10 Ryd(2S) 0.001285842 - 0.741061939 Hartree
99 P11 Cor(1S) 1.999999207 - -76.134408888 Hartree
100 P11 Cor(2S) 1.999100159 - -7.260182267 Hartree
101 P11 Val(3S) 1.441295475 - -0.430562824 Hartree
102 P11 Ryd(4S) 0.002823419 - 1.047354620 Hartree
103 P11 Ryd(5S) 0.000005843 - 3.490510780 Hartree
104 P11 Cor(2p) 1.999863551 - -4.681778225 Hartree
105 P11 Val(3p) 0.654245178 - -0.035977490 Hartree
106 P11 Ryd(4p) 0.002429693 - 0.589544785 Hartree
107 P11 Cor(2p) 1.999841256 - -4.681524794 Hartree
108 P11 Val(3p) 0.651011688 - -0.025437296 Hartree
109 P11 Ryd(4p) 0.002858135 - 0.556173045 Hartree
110 P11 Cor(2p) 1.999893566 - -4.678928343 Hartree
111 P11 Val(3p) 1.359814654 - -0.094465069 Hartree
112 P11 Ryd(4p) 0.005145896 - 0.441730605 Hartree
113 P11 Ryd(3d) 0.005093971 - 1.095701049 Hartree
114 P11 Ryd(3d) 0.005538275 - 1.050824066 Hartree
115 P11 Ryd(3d) 0.004870825 - 1.029959267 Hartree
116 P11 Ryd(3d) 0.004924910 - 1.100474235 Hartree
117 P11 Ryd(3d) 0.001914179 - 1.015818892 Hartree
118 C12 Cor(1S) 1.999229981 - -10.051284285 Hartree
119 C12 Val(2S) 1.053959757 - -0.270549115 Hartree
120 C12 Ryd(3S) 0.002067394 - 1.555084569 Hartree
121 C12 Ryd(4S) 0.000027030 - 4.283570221 Hartree
122 C12 Val(2p) 1.161726343 - -0.094360800 Hartree
123 C12 Ryd(3p) 0.002336920 - 0.898924559 Hartree
124 C12 Val(2p) 1.249190176 - -0.133075834 Hartree
125 C12 Ryd(3p) 0.005756531 - 0.985296602 Hartree
126 C12 Val(2p) 1.071192874 - -0.084852502 Hartree
127 C12 Ryd(3p) 0.003282276 - 0.795267579 Hartree
128 C12 Ryd(3d) 0.001180671 - 2.182393526 Hartree
129 C12 Ryd(3d) 0.000695930 - 2.158811573 Hartree
130 C12 Ryd(3d) 0.000684171 - 1.970329823 Hartree
131 C12 Ryd(3d) 0.000486980 - 1.999667845 Hartree
132 C12 Ryd(3d) 0.000971139 - 2.250666548 Hartree
133 C13 Cor(1S) 1.999278290 - -10.037591716 Hartree
134 C13 Val(2S) 1.023199965 - -0.220526976 Hartree
135 C13 Ryd(3S) 0.001068881 - 1.523979091 Hartree
136 C13 Ryd(4S) 0.000021286 - 4.285232972 Hartree
137 C13 Val(2p) 1.221057435 - -0.072349484 Hartree
138 C13 Ryd(3p) 0.004251981 - 0.881342338 Hartree
139 C13 Val(2p) 1.105907677 - -0.065925530 Hartree
140 C13 Ryd(3p) 0.001981930 - 0.715503946 Hartree
141 C13 Val(2p) 1.094081817 - -0.065025469 Hartree
142 C13 Ryd(3p) 0.002172135 - 0.699995739 Hartree
143 C13 Ryd(3d) 0.000998334 - 2.154724894 Hartree
144 C13 Ryd(3d) 0.000862492 - 2.131716519 Hartree
145 C13 Ryd(3d) 0.000498415 - 2.006094469 Hartree
146 C13 Ryd(3d) 0.000491870 - 2.109114563 Hartree
147 C13 Ryd(3d) 0.000714440 - 2.257224301 Hartree
148 C14 Cor(1S) 1.999326924 - -10.040651894 Hartree
149 C14 Val(2S) 1.033203546 - -0.225354854 Hartree
150 C14 Ryd(3S) 0.000687366 - 1.486596650 Hartree
151 C14 Ryd(4S) 0.000020086 - 4.283527477 Hartree
152 C14 Val(2p) 1.138669768 - -0.065467265 Hartree
153 C14 Ryd(3p) 0.002186139 - 0.726646329 Hartree
154 C14 Val(2p) 1.084581369 - -0.060512756 Hartree
155 C14 Ryd(3p) 0.001481498 - 0.653927459 Hartree
156 C14 Val(2p) 1.186666457 - -0.069012694 Hartree
157 C14 Ryd(3p) 0.004086511 - 0.817525188 Hartree
158 C14 Ryd(3d) 0.001042933 - 2.179211497 Hartree
159 C14 Ryd(3d) 0.000515974 - 2.121325534 Hartree
160 C14 Ryd(3d) 0.000316988 - 1.978039882 Hartree
161 C14 Ryd(3d) 0.000501833 - 2.091890272 Hartree
162 C14 Ryd(3d) 0.001188221 - 2.207329985 Hartree
163 C15 Cor(1S) 1.999327135 - -10.039068848 Hartree
164 C15 Val(2S) 1.033446040 - -0.224533416 Hartree
165 C15 Ryd(3S) 0.000629672 - 1.472018618 Hartree
166 C15 Ryd(4S) 0.000020429 - 4.284149883 Hartree
167 C15 Val(2p) 1.140230175 - -0.064224777 Hartree
168 C15 Ryd(3p) 0.001322406 - 0.657017005 Hartree
169 C15 Val(2p) 1.228814386 - -0.070736117 Hartree
170 C15 Ryd(3p) 0.004359046 - 0.897073785 Hartree
171 C15 Val(2p) 1.045939291 - -0.057422283 Hartree
172 C15 Ryd(3p) 0.001557576 - 0.640950843 Hartree
173 C15 Ryd(3d) 0.000894555 - 2.123040548 Hartree
174 C15 Ryd(3d) 0.000601625 - 2.144337859 Hartree
175 C15 Ryd(3d) 0.000438993 - 1.965044895 Hartree
176 C15 Ryd(3d) 0.000697164 - 2.103654938 Hartree
177 C15 Ryd(3d) 0.000925093 - 2.244295721 Hartree
178 C16 Cor(1S) 1.999327409 - -10.038360042 Hartree
179 C16 Val(2S) 1.032872036 - -0.223179937 Hartree
180 C16 Ryd(3S) 0.000661589 - 1.480448109 Hartree
181 C16 Ryd(4S) 0.000020053 - 4.289792720 Hartree
182 C16 Val(2p) 1.220112535 - -0.069545659 Hartree
183 C16 Ryd(3p) 0.004105191 - 0.874594087 Hartree
184 C16 Val(2p) 1.101409254 - -0.059686861 Hartree
185 C16 Ryd(3p) 0.001443076 - 0.647468305 Hartree
186 C16 Val(2p) 1.090638891 - -0.059915828 Hartree
187 C16 Ryd(3p) 0.002167978 - 0.677140684 Hartree
188 C16 Ryd(3d) 0.001004006 - 2.148732217 Hartree
189 C16 Ryd(3d) 0.000849527 - 2.108656922 Hartree
190 C16 Ryd(3d) 0.000476013 - 1.997745931 Hartree
191 C16 Ryd(3d) 0.000497794 - 2.086703765 Hartree
192 C16 Ryd(3d) 0.000736202 - 2.242525207 Hartree
193 C17 Cor(1S) 1.999294084 - -10.034347991 Hartree
194 C17 Val(2S) 1.025446861 - -0.219062295 Hartree
195 C17 Ryd(3S) 0.000811595 - 1.519372652 Hartree
196 C17 Ryd(4S) 0.000022092 - 4.294640328 Hartree
197 C17 Val(2p) 1.138155626 - -0.063234219 Hartree
198 C17 Ryd(3p) 0.002346095 - 0.744757537 Hartree
199 C17 Val(2p) 1.090784002 - -0.060991056 Hartree
200 C17 Ryd(3p) 0.002027151 - 0.719109652 Hartree
201 C17 Val(2p) 1.189991219 - -0.068472675 Hartree
202 C17 Ryd(3p) 0.004064878 - 0.821212737 Hartree
203 C17 Ryd(3d) 0.001077783 - 2.196077324 Hartree
204 C17 Ryd(3d) 0.000526212 - 2.141899586 Hartree
205 C17 Ryd(3d) 0.000332933 - 1.986228714 Hartree
206 C17 Ryd(3d) 0.000489838 - 2.110759853 Hartree
207 C17 Ryd(3d) 0.001152614 - 2.215754685 Hartree
208 H18 Val(1S) 0.752999949 - 0.111772143 Hartree
209 H18 Ryd(2S) 0.001321348 - 0.688835592 Hartree
210 H19 Val(1S) 0.773594933 - 0.097582837 Hartree
211 H19 Ryd(2S) 0.001697451 - 0.771994570 Hartree
212 H20 Val(1S) 0.774884012 - 0.090929195 Hartree
213 H20 Ryd(2S) 0.001821818 - 0.683232653 Hartree
214 H21 Val(1S) 0.760705715 - 0.102943709 Hartree
215 H21 Ryd(2S) 0.001178905 - 0.657146682 Hartree
216 H22 Val(1S) 0.761524179 - 0.101976887 Hartree
217 H22 Ryd(2S) 0.001172024 - 0.655868317 Hartree
218 H23 Val(1S) 0.774978009 - 0.089836004 Hartree
219 H23 Ryd(2S) 0.001839805 - 0.681648366 Hartree
220 H24 Val(1S) 0.774736367 - 0.089340578 Hartree
221 H24 Ryd(2S) 0.001837436 - 0.681313677 Hartree
222 H25 Val(1S) 0.761575208 - 0.100377164 Hartree
223 H25 Ryd(2S) 0.001251615 - 0.655287295 Hartree
224 H26 Val(1S) 0.765961114 - 0.100986941 Hartree
225 H26 Ryd(2S) 0.001441596 - 0.745917000 Hartree
226 H27 Val(1S) 0.775654309 - 0.095488723 Hartree
227 H27 Ryd(2S) 0.001793586 - 0.789202371 Hartree
228 H28 Val(1S) 0.755012762 - 0.090075203 Hartree
229 H28 Ryd(2S) 0.002810186 - 0.811473708 Hartree
230 C29 Cor(1S) 1.999244732 - -10.052002414 Hartree
231 C29 Val(2S) 1.058481933 - -0.272533620 Hartree
232 C29 Ryd(3S) 0.002034058 - 1.529942068 Hartree
233 C29 Ryd(4S) 0.000026243 - 4.261641577 Hartree
234 C29 Val(2p) 1.099530937 - -0.096950418 Hartree
235 C29 Ryd(3p) 0.002667009 - 0.840699731 Hartree
236 C29 Val(2p) 1.143636562 - -0.116263934 Hartree
237 C29 Ryd(3p) 0.003742729 - 0.880287964 Hartree
238 C29 Val(2p) 1.236716914 - -0.097158818 Hartree
239 C29 Ryd(3p) 0.003298616 - 0.924114074 Hartree
240 C29 Ryd(3d) 0.000749671 - 2.054882989 Hartree
241 C29 Ryd(3d) 0.000572808 - 1.966632006 Hartree
242 C29 Ryd(3d) 0.000701019 - 2.043507767 Hartree
243 C29 Ryd(3d) 0.000742594 - 2.275050231 Hartree
244 C29 Ryd(3d) 0.001211606 - 2.239488779 Hartree
245 C30 Cor(1S) 1.999304041 - -10.034234430 Hartree
246 C30 Val(2S) 1.025144900 - -0.219513378 Hartree
247 C30 Ryd(3S) 0.000981781 - 1.531872028 Hartree
248 C30 Ryd(4S) 0.000021619 - 4.292141053 Hartree
249 C30 Val(2p) 1.205047559 - -0.066911948 Hartree
250 C30 Ryd(3p) 0.004091675 - 0.875865084 Hartree
251 C30 Val(2p) 1.027344894 - -0.059422114 Hartree
252 C30 Ryd(3p) 0.001900249 - 0.715403501 Hartree
253 C30 Val(2p) 1.190895221 - -0.069457465 Hartree
254 C30 Ryd(3p) 0.002397198 - 0.758548696 Hartree
255 C30 Ryd(3d) 0.000505290 - 2.113924684 Hartree
256 C30 Ryd(3d) 0.000252085 - 1.992483071 Hartree
257 C30 Ryd(3d) 0.000473514 - 2.100964592 Hartree
258 C30 Ryd(3d) 0.001083913 - 2.223004975 Hartree
259 C30 Ryd(3d) 0.001279628 - 2.222855100 Hartree
260 C31 Cor(1S) 1.999325464 - -10.038074495 Hartree
261 C31 Val(2S) 1.031551873 - -0.222239733 Hartree
262 C31 Ryd(3S) 0.000643694 - 1.487572153 Hartree
263 C31 Ryd(4S) 0.000020490 - 4.292831454 Hartree
264 C31 Val(2p) 1.056856119 - -0.057235436 Hartree
265 C31 Ryd(3p) 0.001746459 - 0.649525319 Hartree
266 C31 Val(2p) 1.153972182 - -0.063811913 Hartree
267 C31 Ryd(3p) 0.003410803 - 0.767239561 Hartree
268 C31 Val(2p) 1.201689811 - -0.067655032 Hartree
269 C31 Ryd(3p) 0.002559306 - 0.784283448 Hartree
270 C31 Ryd(3d) 0.000637970 - 2.087773813 Hartree
271 C31 Ryd(3d) 0.000495413 - 1.996822386 Hartree
272 C31 Ryd(3d) 0.000503700 - 2.084047665 Hartree
273 C31 Ryd(3d) 0.000834845 - 2.232242682 Hartree
274 C31 Ryd(3d) 0.001102805 - 2.193081431 Hartree
275 C32 Cor(1S) 1.999325009 - -10.037535998 Hartree
276 C32 Val(2S) 1.032488661 - -0.222873112 Hartree
277 C32 Ryd(3S) 0.000615098 - 1.474108661 Hartree
278 C32 Ryd(4S) 0.000020902 - 4.289669760 Hartree
279 C32 Val(2p) 1.075783876 - -0.058362503 Hartree
280 C32 Ryd(3p) 0.001805343 - 0.657894161 Hartree
281 C32 Val(2p) 1.120243808 - -0.061560122 Hartree
282 C32 Ryd(3p) 0.002571884 - 0.716592063 Hartree
283 C32 Val(2p) 1.219118516 - -0.068992082 Hartree
284 C32 Ryd(3p) 0.002877569 - 0.818162367 Hartree
285 C32 Ryd(3d) 0.000719992 - 2.083881072 Hartree
286 C32 Ryd(3d) 0.000533124 - 1.994106805 Hartree
287 C32 Ryd(3d) 0.000605154 - 2.079866805 Hartree
288 C32 Ryd(3d) 0.000687547 - 2.249532602 Hartree
289 C32 Ryd(3d) 0.001007860 - 2.185622276 Hartree
290 C33 Cor(1S) 1.999326812 - -10.039569713 Hartree
291 C33 Val(2S) 1.031681180 - -0.223598937 Hartree
292 C33 Ryd(3S) 0.000685692 - 1.488348219 Hartree
293 C33 Ryd(4S) 0.000020536 - 4.289929170 Hartree
294 C33 Val(2p) 1.193080650 - -0.068420401 Hartree
295 C33 Ryd(3p) 0.004215948 - 0.830045433 Hartree
296 C33 Val(2p) 1.032556818 - -0.056029356 Hartree
297 C33 Ryd(3p) 0.001594518 - 0.639912902 Hartree
298 C33 Val(2p) 1.185440553 - -0.067807358 Hartree
299 C33 Ryd(3p) 0.001882934 - 0.729008208 Hartree
300 C33 Ryd(3d) 0.000506458 - 2.097794933 Hartree
301 C33 Ryd(3d) 0.000247350 - 1.980861077 Hartree
302 C33 Ryd(3d) 0.000470411 - 2.070829012 Hartree
303 C33 Ryd(3d) 0.001057442 - 2.212982412 Hartree
304 C33 Ryd(3d) 0.001295753 - 2.223218595 Hartree
305 C34 Cor(1S) 1.999299274 - -10.037339816 Hartree
306 C34 Val(2S) 1.023004298 - -0.220804799 Hartree
307 C34 Ryd(3S) 0.000929528 - 1.522269147 Hartree
308 C34 Ryd(4S) 0.000021800 - 4.285289239 Hartree
309 C34 Val(2p) 1.051269298 - -0.063427852 Hartree
310 C34 Ryd(3p) 0.001849807 - 0.687868407 Hartree
311 C34 Val(2p) 1.160488719 - -0.068537648 Hartree
312 C34 Ryd(3p) 0.003266208 - 0.830089384 Hartree
313 C34 Val(2p) 1.211101268 - -0.073449388 Hartree
314 C34 Ryd(3p) 0.002965356 - 0.823326039 Hartree
315 C34 Ryd(3d) 0.000696954 - 2.123582538 Hartree
316 C34 Ryd(3d) 0.000445705 - 2.002110157 Hartree
317 C34 Ryd(3d) 0.000463042 - 2.090173077 Hartree
318 C34 Ryd(3d) 0.000829647 - 2.220476348 Hartree
319 C34 Ryd(3d) 0.001167104 - 2.211248122 Hartree
320 H35 Val(1S) 0.767266449 - 0.093782628 Hartree
321 H35 Ryd(2S) 0.002027318 - 0.711358798 Hartree
322 H36 Val(1S) 0.767831889 - 0.107278406 Hartree
323 H36 Ryd(2S) 0.001442221 - 0.845978475 Hartree
324 H37 Val(1S) 0.774589187 - 0.089842785 Hartree
325 H37 Ryd(2S) 0.001856005 - 0.680505586 Hartree
326 H38 Val(1S) 0.760980446 - 0.101292162 Hartree
327 H38 Ryd(2S) 0.001221472 - 0.656974301 Hartree
328 H39 Val(1S) 0.762426649 - 0.102367331 Hartree
329 H39 Ryd(2S) 0.001171867 - 0.656116028 Hartree
330 H40 Val(1S) 0.773375826 - 0.092377868 Hartree
331 H40 Ryd(2S) 0.001811614 - 0.679951254 Hartree
332 H41 Val(1S) 0.775337196 - 0.090342023 Hartree
333 H41 Ryd(2S) 0.001853506 - 0.680281412 Hartree
334 H42 Val(1S) 0.760690855 - 0.102668541 Hartree
335 H42 Ryd(2S) 0.001204584 - 0.658040025 Hartree
336 H43 Val(1S) 0.760671727 - 0.112684984 Hartree
337 H43 Ryd(2S) 0.001298241 - 0.801368395 Hartree
338 H44 Val(1S) 0.765109513 - 0.099288829 Hartree
339 H44 Ryd(2S) 0.001931097 - 0.711558306 Hartree
340 H45 Val(1S) 0.761758671 - 0.095710997 Hartree
341 H45 Ryd(2S) 0.003381916 - 0.741962799 Hartree
342 H46 Val(1S) 0.766602219 - 0.095066606 Hartree
343 H46 Ryd(2S) 0.003599333 - 0.807310946 Hartree
344 H47 Val(1S) 0.770778356 - 0.090116357 Hartree
345 H47 Ryd(2S) 0.002036487 - 0.733809844 Hartree
346 H48 Val(1S) 0.763122945 - 0.099286581 Hartree
347 H48 Ryd(2S) 0.001533959 - 0.751242865 Hartree
348 H49 Val(1S) 0.774416495 - 0.089219054 Hartree
349 H49 Ryd(2S) 0.001849841 - 0.680830501 Hartree
350 H50 Val(1S) 0.760653532 - 0.100950129 Hartree
351 H50 Ryd(2S) 0.001202451 - 0.655967047 Hartree
352 H51 Val(1S) 0.773377782 - 0.091375263 Hartree
353 H51 Ryd(2S) 0.001819599 - 0.679463884 Hartree
354 H52 Val(1S) 0.761701051 - 0.101813292 Hartree
355 H52 Ryd(2S) 0.001159472 - 0.655496056 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 BD(1)C1(C2) 1s(26.87%)p2.72(73.09%)d0.00(0.04%) 0.998672601 - -0.086679128 Hartree
2 BD(1)C2(C1) 2s(27.09%)p2.69(72.87%)d0.00(0.04%) 1.001790527 - -0.088795520 Hartree
3 BD(1)C1(C6) 1s(26.88%)p2.72(73.08%)d0.00(0.04%) 0.999566017 - -0.086858768 Hartree
4 BD(1)C6(C1) 6s(26.96%)p2.71(72.99%)d0.00(0.04%) 1.000540870 - -0.087675696 Hartree
5 BD(1)C1(H51) 1s(22.62%)p3.42(77.31%)d0.00(0.07%) 1.223486670 - -0.114260001 Hartree
6 BD(1)H51(C1) 51s(100.00%) 0.773370502 - 0.093155137 Hartree
7 BD(1)C1(H52) 1s(23.58%)p3.24(76.35%)d0.00(0.07%) 1.231210043 - -0.113016040 Hartree
8 BD(1)H52(C1) 52s(100.00%) 0.761699480 - 0.102651685 Hartree
9 BD(1)C2(C3) 2s(26.80%)p2.73(73.15%)d0.00(0.04%) 0.991022574 - -0.085378179 Hartree
10 BD(1)C3(C2) 3s(27.06%)p2.69(72.90%)d0.00(0.04%) 1.007436391 - -0.091291747 Hartree
11 BD(1)C2(H49) 2s(22.57%)p3.43(77.36%)d0.00(0.07%) 1.222638319 - -0.115437963 Hartree
12 BD(1)H49(C2) 49s(100.00%) 0.774409149 - 0.091005115 Hartree
13 BD(1)C2(H50) 2s(23.48%)p3.26(76.45%)d0.00(0.07%) 1.231665710 - -0.113995940 Hartree
14 BD(1)H50(C2) 50s(100.00%) 0.760651789 - 0.101833932 Hartree
15 BD(1)C3(C4) 3s(26.91%)p2.71(73.05%)d0.00(0.04%) 0.986214921 - -0.089867220 Hartree
16 BD(1)C4(C3) 4s(27.55%)p2.63(72.41%)d0.00(0.04%) 1.015307303 - -0.103089027 Hartree
17 BD(1)C3(H47) 3s(22.57%)p3.43(77.36%)d0.00(0.07%) 1.227918499 - -0.120317830 Hartree
18 BD(1)H47(C3) 47s(100.00%) 0.770766993 - 0.092361328 Hartree
19 BD(1)C3(H48) 3s(23.45%)p3.26(76.49%)d0.00(0.07%) 1.230670675 - -0.115907283 Hartree
20 BD(1)H48(C3) 48s(100.00%) 0.763120681 - 0.100305771 Hartree
21 BD(1)C4(C5) 4s(26.55%)p2.77(73.41%)d0.00(0.04%) 1.015331094 - -0.104936185 Hartree
22 BD(1)C5(C4) 5s(26.67%)p2.75(73.29%)d0.00(0.04%) 0.984925173 - -0.091133013 Hartree
23 BD(1)C4(P11) 4s(23.27%)p3.30(76.68%)d0.00(0.05%) 1.263134343 - -0.231376729 Hartree
24 BD(1)P11(C4) 11s(15.70%)p5.32(83.48%)d0.05(0.82%) 0.725344970 - -0.053204578 Hartree
25 BD(1)C4(H46) 4s(22.67%)p3.41(77.26%)d0.00(0.07%) 1.237151436 - -0.122755708 Hartree
26 BD(1)H46(C4) 46s(100.00%) 0.766563921 - 0.099255064 Hartree
27 BD(1)C5(C6) 5s(27.19%)p2.68(72.77%)d0.00(0.04%) 1.006042937 - -0.089947772 Hartree
28 BD(1)C6(C5) 6s(26.87%)p2.72(73.09%)d0.00(0.04%) 0.994147816 - -0.084357604 Hartree
29 BD(1)C5(H9) 5s(22.63%)p3.42(77.30%)d0.00(0.07%) 1.233576585 - -0.115995405 Hartree
30 BD(1)H9(C5) 9s(100.00%) 0.764234129 - 0.101505294 Hartree
31 BD(1)C5(H10) 5s(23.47%)p3.26(76.46%)d0.00(0.07%) 1.228353159 - -0.113228092 Hartree
32 BD(1)H10(C5) 10s(100.00%) 0.765134112 - 0.103106072 Hartree
33 BD(1)C6(H7) 6s(23.51%)p3.25(76.42%)d0.00(0.07%) 1.231904017 - -0.113178923 Hartree
34 BD(1)H7(C6) 7s(100.00%) 0.760372326 - 0.102958800 Hartree
35 BD(1)C6(H8) 6s(22.60%)p3.42(77.33%)d0.00(0.07%) 1.222423006 - -0.114649989 Hartree
36 BD(1)H8(C6) 8s(100.00%) 0.774867933 - 0.091602766 Hartree
37 BD(1)P11(C12) 11s(15.96%)p5.21(83.23%)d0.05(0.81%) 0.721920280 - -0.049805137 Hartree
38 BD(1)C12(P11) 12s(23.64%)p3.23(76.31%)d0.00(0.05%) 1.268251847 - -0.234241570 Hartree
39 BD(1)P11(C29) 11s(16.18%)p5.13(82.99%)d0.05(0.82%) 0.726852701 - -0.052191669 Hartree
40 BD(1)C29(P11) 29s(23.29%)p3.29(76.65%)d0.00(0.06%) 1.266813567 - -0.233067636 Hartree
41 BD(1)C12(C13) 12s(27.81%)p2.59(72.15%)d0.00(0.04%) 1.019217036 - -0.106694478 Hartree
42 BD(1)C13(C12) 13s(26.68%)p2.75(73.28%)d0.00(0.04%) 0.992211745 - -0.089302591 Hartree
43 BD(1)C12(C17) 12s(27.29%)p2.66(72.67%)d0.00(0.04%) 1.020587616 - -0.104484697 Hartree
44 BD(1)C17(C12) 17s(26.71%)p2.74(73.25%)d0.00(0.04%) 0.981609795 - -0.085471296 Hartree
45 BD(1)C12(H28) 12s(21.31%)p3.69(78.61%)d0.00(0.08%) 1.235099788 - -0.123164244 Hartree
46 BD(1)H28(C12) 28s(100.00%) 0.754996748 - 0.092807509 Hartree
47 BD(1)C13(C14) 13s(27.01%)p2.70(72.95%)d0.00(0.04%) 1.005482903 - -0.091243018 Hartree
48 BD(1)C14(C13) 14s(26.81%)p2.73(73.15%)d0.00(0.04%) 0.992306609 - -0.086567685 Hartree
49 BD(1)C13(H26) 13s(23.51%)p3.25(76.43%)d0.00(0.07%) 1.228515106 - -0.114131988 Hartree
50 BD(1)H26(C13) 26s(100.00%) 0.765957881 - 0.102189498 Hartree
51 BD(1)C13(H27) 13s(22.77%)p3.39(77.16%)d0.00(0.07%) 1.222184398 - -0.114031793 Hartree
52 BD(1)H27(C13) 27s(100.00%) 0.775647725 - 0.097188604 Hartree
53 BD(1)C14(C15) 14s(27.02%)p2.70(72.94%)d0.00(0.04%) 1.001686154 - -0.088916734 Hartree
54 BD(1)C15(C14) 15s(26.87%)p2.72(73.09%)d0.00(0.04%) 0.998663776 - -0.087155513 Hartree
55 BD(1)C14(H24) 14s(22.59%)p3.42(77.34%)d0.00(0.07%) 1.222651458 - -0.115495658 Hartree
56 BD(1)H24(C14) 24s(100.00%) 0.774728844 - 0.091146980 Hartree
57 BD(1)C14(H25) 14s(23.53%)p3.25(76.41%)d0.00(0.07%) 1.231160138 - -0.114066350 Hartree
58 BD(1)H25(C14) 25s(100.00%) 0.761573248 - 0.101312720 Hartree
59 BD(1)C15(C16) 15s(26.94%)p2.71(73.01%)d0.00(0.04%) 1.001094158 - -0.087260443 Hartree
60 BD(1)C16(C15) 16s(26.93%)p2.71(73.03%)d0.00(0.04%) 0.999462619 - -0.086879826 Hartree
61 BD(1)C15(H22) 15s(23.56%)p3.24(76.37%)d0.00(0.07%) 1.231272384 - -0.112863637 Hartree
62 BD(1)H22(C15) 22s(100.00%) 0.761522574 - 0.102824461 Hartree
63 BD(1)C15(H23) 15s(22.57%)p3.43(77.36%)d0.00(0.07%) 1.222059373 - -0.114235277 Hartree
64 BD(1)H23(C15) 23s(100.00%) 0.774970609 - 0.091628670 Hartree
65 BD(1)C16(C17) 16s(26.93%)p2.71(73.03%)d0.00(0.04%) 0.996241392 - -0.084403731 Hartree
66 BD(1)C17(C16) 17s(26.98%)p2.71(72.98%)d0.00(0.04%) 1.003149240 - -0.087327280 Hartree
67 BD(1)C16(H20) 16s(22.56%)p3.43(77.37%)d0.00(0.07%) 1.222352807 - -0.113480336 Hartree
68 BD(1)H20(C16) 20s(100.00%) 0.774876605 - 0.092721133 Hartree
69 BD(1)C16(H21) 16s(23.53%)p3.25(76.41%)d0.00(0.07%) 1.231697128 - -0.112146979 Hartree
70 BD(1)H21(C16) 21s(100.00%) 0.760704092 - 0.103796397 Hartree
71 BD(1)C17(H18) 17s(23.57%)p3.24(76.36%)d0.00(0.07%) 1.240302884 - -0.111926580 Hartree
72 BD(1)H18(C17) 18s(100.00%) 0.752997077 - 0.112917178 Hartree
73 BD(1)C17(H19) 17s(22.71%)p3.40(77.22%)d0.00(0.07%) 1.223607944 - -0.111534994 Hartree
74 BD(1)H19(C17) 19s(100.00%) 0.773589366 - 0.099158911 Hartree
75 BD(1)C29(C30) 29s(26.67%)p2.75(73.29%)d0.00(0.04%) 1.018317784 - -0.105562833 Hartree
76 BD(1)C30(C29) 30s(26.46%)p2.78(73.49%)d0.00(0.04%) 0.981633078 - -0.089716784 Hartree
77 BD(1)C29(C34) 29s(26.90%)p2.72(73.05%)d0.00(0.04%) 1.016091508 - -0.104687116 Hartree
78 BD(1)C34(C29) 34s(26.59%)p2.76(73.37%)d0.00(0.04%) 0.983757870 - -0.091578940 Hartree
79 BD(1)C29(H45) 29s(23.16%)p3.32(76.77%)d0.00(0.07%) 1.243557671 - -0.126903645 Hartree
80 BD(1)H45(C29) 45s(100.00%) 0.761720287 - 0.099929422 Hartree
81 BD(1)C30(C31) 30s(27.04%)p2.70(72.92%)d0.00(0.04%) 1.005345985 - -0.087977982 Hartree
82 BD(1)C31(C30) 31s(26.87%)p2.72(73.09%)d0.00(0.04%) 0.994681943 - -0.083290425 Hartree
83 BD(1)C30(H43) 30s(23.93%)p3.18(76.00%)d0.00(0.07%) 1.233273344 - -0.108255843 Hartree
84 BD(1)H43(C30) 43s(100.00%) 0.760670813 - 0.113339333 Hartree
85 BD(1)C30(H44) 30s(22.53%)p3.44(77.40%)d0.00(0.07%) 1.232488253 - -0.114343314 Hartree
86 BD(1)H44(C30) 44s(100.00%) 0.765099788 - 0.101366553 Hartree
87 BD(1)C31(C32) 31s(27.01%)p2.70(72.95%)d0.00(0.04%) 1.000634464 - -0.086482733 Hartree
88 BD(1)C32(C31) 32s(26.90%)p2.72(73.06%)d0.00(0.04%) 0.999735749 - -0.085456077 Hartree
89 BD(1)C31(H41) 31s(22.59%)p3.42(77.34%)d0.00(0.07%) 1.221981778 - -0.113606625 Hartree
90 BD(1)H41(C31) 41s(100.00%) 0.775329686 - 0.092144072 Hartree
91 BD(1)C31(H42) 31s(23.49%)p3.25(76.45%)d0.00(0.07%) 1.231421298 - -0.112066827 Hartree
92 BD(1)H42(C31) 42s(100.00%) 0.760689122 - 0.103550024 Hartree
93 BD(1)C32(C33) 32s(26.85%)p2.72(73.11%)d0.00(0.04%) 0.998326311 - -0.085372641 Hartree
94 BD(1)C33(C32) 33s(27.10%)p2.69(72.86%)d0.00(0.04%) 1.002152668 - -0.087885674 Hartree
95 BD(1)C32(H39) 32s(23.60%)p3.24(76.34%)d0.00(0.07%) 1.230863052 - -0.112106480 Hartree
96 BD(1)H39(C32) 39s(100.00%) 0.762424996 - 0.103226556 Hartree
97 BD(1)C32(H40) 32s(22.61%)p3.42(77.32%)d0.00(0.07%) 1.223386963 - -0.113253888 Hartree
98 BD(1)H40(C32) 40s(100.00%) 0.773368627 - 0.094147806 Hartree
99 BD(1)C33(C34) 33s(26.81%)p2.73(73.15%)d0.00(0.04%) 0.991486232 - -0.084572988 Hartree
100 BD(1)C34(C33) 34s(27.08%)p2.69(72.88%)d0.00(0.04%) 1.007534561 - -0.090809535 Hartree
101 BD(1)C33(H37) 33s(22.57%)p3.43(77.36%)d0.00(0.07%) 1.222489620 - -0.114641684 Hartree
102 BD(1)H37(C33) 37s(100.00%) 0.774581788 - 0.091634163 Hartree
103 BD(1)C33(H38) 33s(23.47%)p3.26(76.46%)d0.00(0.07%) 1.231260930 - -0.113230764 Hartree
104 BD(1)H38(C33) 38s(100.00%) 0.760978640 - 0.102191438 Hartree
105 BD(1)C34(H35) 34s(22.52%)p3.44(77.41%)d0.00(0.07%) 1.231154714 - -0.118522646 Hartree
106 BD(1)H35(C34) 35s(100.00%) 0.767255193 - 0.096010253 Hartree
107 BD(1)C34(H36) 34s(23.78%)p3.20(76.15%)d0.00(0.07%) 1.227537264 - -0.110203023 Hartree
108 BD(1)H36(C34) 36s(100.00%) 0.767829359 - 0.108363251 Hartree
109 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999326045 - -10.038602321 Hartree
110 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999327604 - -10.040176471 Hartree
111 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999292092 - -10.038154352 Hartree
112 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999223008 - -10.050562816 Hartree
113 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999301472 - -10.036797161 Hartree
114 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999324399 - -10.038947995 Hartree
115 CR(1)P11 s(100.00%) 1.999999206 - -76.134403211 Hartree
116 CR(2)P11 s(100.00%)p0.00(0.00%) 1.999097398 - -7.259543068 Hartree
117 CR(3)P11 s(0.00%)p1.00(100.00%) 1.999862889 - -4.681737755 Hartree
118 CR(4)P11 s(0.00%)p1.00(100.00%) 1.999841300 - -4.681487933 Hartree
119 CR(5)P11 s(0.00%)p1.00(100.00%) 1.999894748 - -4.678890891 Hartree
120 CR(1)C12 s(100.00%)p0.00(0.00%) 1.999226659 - -10.051042578 Hartree
121 CR(1)C13 s(100.00%)p0.00(0.00%) 1.999278654 - -10.037533983 Hartree
122 CR(1)C14 s(100.00%)p0.00(0.00%) 1.999327021 - -10.040459609 Hartree
123 CR(1)C15 s(100.00%)p0.00(0.00%) 1.999327295 - -10.038905945 Hartree
124 CR(1)C16 s(100.00%)p0.00(0.00%) 1.999327528 - -10.038177738 Hartree
125 CR(1)C17 s(100.00%)p0.00(0.00%) 1.999294528 - -10.034240967 Hartree
126 CR(1)C29 s(100.00%)p0.00(0.00%) 1.999242756 - -10.051785660 Hartree
127 CR(1)C30 s(100.00%)p0.00(0.00%) 1.999304085 - -10.034104335 Hartree
128 CR(1)C31 s(100.00%)p0.00(0.00%) 1.999325657 - -10.037892932 Hartree
129 CR(1)C32 s(100.00%)p0.00(0.00%) 1.999325246 - -10.037377559 Hartree
130 CR(1)C33 s(100.00%)p0.00(0.00%) 1.999326930 - -10.039385178 Hartree
131 CR(1)C34 s(100.00%)p0.00(0.00%) 1.999299437 - -10.037215806 Hartree
132 LP(1)P11 s(52.25%)p0.91(47.74%)d0.00(0.00%) 1.954189948 - -0.367287495 Hartree
133 RY*(1)C1 s(3.20%)p27.53(88.20%)d2.69(8.60%) 0.003765534 - 1.134705686 Hartree
134 RY*(2)C1 s(1.43%)p48.96(70.20%)d19.78(28.37%) 0.001349976 - 1.085394199 Hartree
135 RY*(3)C1 s(0.00%)p1.00(92.58%)d0.08(7.42%) 0.000935643 - 0.754092621 Hartree
136 RY*(4)C1 s(88.33%)p0.05(4.39%)d0.08(7.28%) 0.000341369 - 1.589328337 Hartree
137 RY*(5)C1 s(0.10%)p17.42(1.70%)d99.99(98.21%) 0.000241862 - 1.872339259 Hartree
138 RY*(6)C1 s(0.00%)p1.00(5.78%)d16.31(94.22%) 0.000094105 - 2.176737729 Hartree
139 RY*(7)C1 s(15.08%)p1.49(22.47%)d4.14(62.45%) 0.000051510 - 2.102616949 Hartree
140 RY*(8)C1 s(78.39%)p0.05(3.58%)d0.23(18.03%) 0.000002909 - 3.704329601 Hartree
141 RY*(9)C1 s(11.11%)p0.75(8.38%)d7.25(80.51%) 0.000012047 - 1.986299208 Hartree
142 RY*(10)C1 s(2.41%)p1.20(2.90%)d39.31(94.69%) 0.000006576 - 2.112259707 Hartree
143 RY*(1)C2 s(3.44%)p25.89(89.05%)d2.18(7.51%) 0.004150683 - 1.117416339 Hartree
144 RY*(2)C2 s(0.89%)p81.78(72.80%)d29.55(26.31%) 0.001424852 - 1.058330093 Hartree
145 RY*(3)C2 s(0.17%)p99.99(92.49%)d44.47(7.34%) 0.000963337 - 0.756620164 Hartree
146 RY*(4)C2 s(86.42%)p0.05(4.45%)d0.11(9.13%) 0.000393491 - 1.596461041 Hartree
147 RY*(5)C2 s(0.07%)p16.35(1.09%)d99.99(98.84%) 0.000251555 - 1.884323674 Hartree
148 RY*(6)C2 s(0.15%)p41.21(6.29%)d99.99(93.56%) 0.000097943 - 2.162505184 Hartree
149 RY*(7)C2 s(16.85%)p1.21(20.39%)d3.72(62.76%) 0.000052498 - 2.143347996 Hartree
150 RY*(8)C2 s(5.44%)p1.38(7.51%)d16.01(87.05%) 0.000014464 - 1.921552883 Hartree
151 RY*(9)C2 s(85.44%)p0.04(3.53%)d0.13(11.02%) 0.000001717 - 3.823029708 Hartree
152 RY*(10)C2 s(1.18%)p2.16(2.56%)d81.32(96.25%) 0.000009443 - 2.071763033 Hartree
153 RY*(1)C3 s(2.05%)p44.03(90.47%)d3.64(7.48%) 0.004368785 - 1.117650608 Hartree
154 RY*(2)C3 s(2.78%)p30.14(83.74%)d4.85(13.48%) 0.002103645 - 1.014484005 Hartree
155 RY*(3)C3 s(0.03%)p99.99(85.45%)d99.99(14.52%) 0.001114769 - 0.882540066 Hartree
156 RY*(4)C3 s(87.57%)p0.07(6.00%)d0.07(6.44%) 0.000412625 - 1.586663601 Hartree
157 RY*(5)C3 s(1.35%)p0.25(0.34%)d72.72(98.31%) 0.000248011 - 1.915081114 Hartree
158 RY*(6)C3 s(5.71%)p2.78(15.85%)d13.73(78.44%) 0.000113346 - 1.983368157 Hartree
159 RY*(7)C3 s(2.30%)p3.35(7.71%)d39.10(89.99%) 0.000072881 - 2.177407683 Hartree
160 RY*(8)C3 s(0.58%)p0.53(0.31%)d99.99(99.11%) 0.000022668 - 2.083378672 Hartree
161 RY*(9)C3 s(2.91%)p3.20(9.31%)d30.18(87.78%) 0.000024540 - 1.992403789 Hartree
162 RY*(10)C3 s(94.73%)p0.01(1.03%)d0.04(4.24%) 0.000005935 - 4.049834281 Hartree
163 RY*(1)C4 s(3.93%)p22.29(87.61%)d2.15(8.46%) 0.004158061 - 1.154717447 Hartree
164 RY*(2)C4 s(29.73%)p2.07(61.57%)d0.29(8.69%) 0.002474001 - 1.280711154 Hartree
165 RY*(3)C4 s(0.14%)p99.99(94.08%)d41.50(5.78%) 0.001594268 - 0.916759039 Hartree
166 RY*(4)C4 s(50.24%)p0.55(27.81%)d0.44(21.95%) 0.001113584 - 1.431558343 Hartree
167 RY*(5)C4 s(0.89%)p0.91(0.81%)d99.99(98.30%) 0.000333457 - 2.024567518 Hartree
168 RY*(6)C4 s(1.12%)p8.67(9.68%)d79.84(89.20%) 0.000219342 - 1.963583115 Hartree
169 RY*(7)C4 s(7.29%)p0.63(4.58%)d12.08(88.12%) 0.000148611 - 2.065009819 Hartree
170 RY*(8)C4 s(5.88%)p0.83(4.87%)d15.18(89.25%) 0.000116265 - 2.106717372 Hartree
171 RY*(9)C4 s(2.06%)p4.37(9.01%)d43.14(88.93%) 0.000074412 - 1.920604088 Hartree
172 RY*(10)C4 s(98.68%)p0.00(0.21%)d0.01(1.11%) 0.000007916 - 4.194860955 Hartree
173 RY*(1)C5 s(1.73%)p52.38(90.87%)d4.26(7.40%) 0.004286844 - 1.106298942 Hartree
174 RY*(2)C5 s(8.08%)p10.10(81.68%)d1.27(10.23%) 0.002500760 - 0.959447422 Hartree
175 RY*(3)C5 s(1.27%)p63.53(80.76%)d14.14(17.97%) 0.001084731 - 0.957285356 Hartree
176 RY*(4)C5 s(85.02%)p0.12(10.40%)d0.05(4.58%) 0.000538683 - 1.524181379 Hartree
177 RY*(5)C5 s(1.29%)p0.35(0.45%)d76.46(98.27%) 0.000244237 - 1.924533285 Hartree
178 RY*(6)C5 s(0.08%)p75.35(6.07%)d99.99(93.85%) 0.000124407 - 2.172965599 Hartree
179 RY*(7)C5 s(8.79%)p2.13(18.77%)d8.24(72.44%) 0.000069118 - 2.047637703 Hartree
180 RY*(8)C5 s(2.29%)p2.09(4.78%)d40.56(92.93%) 0.000017873 - 2.020537855 Hartree
181 RY*(9)C5 s(90.89%)p0.02(1.80%)d0.08(7.31%) 0.000003780 - 3.991645357 Hartree
182 RY*(10)C5 s(0.58%)p7.92(4.61%)d99.99(94.80%) 0.000012017 - 2.051615240 Hartree
183 RY*(1)C6 s(2.98%)p29.90(89.18%)d2.63(7.84%) 0.004026528 - 1.117784523 Hartree
184 RY*(2)C6 s(1.11%)p65.17(72.46%)d23.77(26.43%) 0.001427128 - 1.059488608 Hartree
185 RY*(3)C6 s(0.23%)p99.99(92.70%)d30.39(7.07%) 0.000986519 - 0.753377676 Hartree
186 RY*(4)C6 s(85.17%)p0.05(4.39%)d0.12(10.44%) 0.000378032 - 1.593451692 Hartree
187 RY*(5)C6 s(0.81%)p1.31(1.06%)d99.99(98.14%) 0.000248470 - 1.885937351 Hartree
188 RY*(6)C6 s(0.12%)p50.78(6.30%)d99.99(93.57%) 0.000092790 - 2.167431154 Hartree
189 RY*(7)C6 s(17.13%)p1.16(19.93%)d3.68(62.95%) 0.000054343 - 2.169884822 Hartree
190 RY*(8)C6 s(6.75%)p1.49(10.09%)d12.32(83.16%) 0.000008181 - 1.953499322 Hartree
191 RY*(9)C6 s(0.16%)p1.14(0.19%)d99.99(99.65%) 0.000012442 - 2.041155314 Hartree
192 RY*(10)C6 s(85.58%)p0.05(3.89%)d0.12(10.54%) 0.000001711 - 3.794417136 Hartree
193 RY*(1)H7 s(100.00%) 0.001205736 - 0.655894125 Hartree
194 RY*(1)H8 s(100.00%) 0.001839881 - 0.678654277 Hartree
195 RY*(1)H9 s(100.00%) 0.001974814 - 0.702553943 Hartree
196 RY*(1)H10 s(100.00%) 0.001288361 - 0.740000395 Hartree
197 RY*(1)P11 s(17.22%)p2.59(44.67%)d2.21(38.11%) 0.004410553 - 0.613231307 Hartree
198 RY*(2)P11 s(0.02%)p99.99(20.93%)d99.99(79.05%) 0.002621500 - 0.959587419 Hartree
199 RY*(3)P11 s(0.04%)p99.99(8.99%)d99.99(90.97%) 0.002382053 - 0.998712110 Hartree
200 RY*(4)P11 s(20.87%)p2.28(47.55%)d1.51(31.58%) 0.001336587 - 0.868757918 Hartree
201 RY*(5)P11 s(44.96%)p0.73(32.72%)d0.50(22.32%) 0.001082227 - 0.984390118 Hartree
202 RY*(6)P11 s(12.13%)p3.18(38.59%)d4.06(49.27%) 0.001047598 - 0.878075015 Hartree
203 RY*(7)P11 s(1.93%)p21.61(41.63%)d29.31(56.45%) 0.000420357 - 0.828102096 Hartree
204 RY*(8)P11 s(0.31%)p99.99(32.05%)d99.99(67.64%) 0.000256351 - 0.897316870 Hartree
205 RY*(9)P11 s(2.64%)p13.38(35.37%)d23.44(61.98%) 0.000106270 - 0.834054626 Hartree
206 RY*(10)P11 s(99.79%)p0.00(0.04%)d0.00(0.17%) 0.000002941 - 3.491150406 Hartree
207 RY*(1)C12 s(1.46%)p60.70(88.54%)d6.86(10.00%) 0.004203967 - 1.163366103 Hartree
208 RY*(2)C12 s(19.53%)p3.53(68.88%)d0.59(11.59%) 0.002277003 - 1.284392176 Hartree
209 RY*(3)C12 s(1.66%)p57.39(95.17%)d1.92(3.18%) 0.002154484 - 0.838397702 Hartree
210 RY*(4)C12 s(61.15%)p0.26(16.04%)d0.37(22.81%) 0.000899137 - 1.621780145 Hartree
211 RY*(5)C12 s(13.85%)p0.48(6.65%)d5.74(79.50%) 0.000271913 - 2.003710908 Hartree
212 RY*(6)C12 s(2.25%)p2.59(5.82%)d40.89(91.93%) 0.000241341 - 1.901045629 Hartree
213 RY*(7)C12 s(0.15%)p13.95(2.05%)d99.99(97.80%) 0.000196073 - 2.060448546 Hartree
214 RY*(8)C12 s(1.06%)p5.78(6.12%)d87.64(92.82%) 0.000085992 - 1.958498748 Hartree
215 RY*(9)C12 s(1.34%)p7.97(10.67%)d65.69(87.99%) 0.000068044 - 2.081782718 Hartree
216 RY*(10)C12 s(97.50%)p0.00(0.32%)d0.02(2.18%) 0.000007274 - 4.152095201 Hartree
217 RY*(1)C13 s(0.58%)p99.99(91.76%)d13.20(7.66%) 0.004277663 - 1.086835752 Hartree
218 RY*(2)C13 s(14.45%)p5.25(75.91%)d0.67(9.63%) 0.002383359 - 0.993368074 Hartree
219 RY*(3)C13 s(0.17%)p99.99(81.78%)d99.99(18.05%) 0.001142904 - 0.951787991 Hartree
220 RY*(4)C13 s(78.64%)p0.22(16.97%)d0.06(4.39%) 0.000639108 - 1.450206351 Hartree
221 RY*(5)C13 s(1.09%)p0.41(0.45%)d90.33(98.46%) 0.000242988 - 1.910937556 Hartree
222 RY*(6)C13 s(8.42%)p2.12(17.86%)d8.75(73.72%) 0.000115977 - 1.968186321 Hartree
223 RY*(7)C13 s(0.15%)p40.54(6.21%)d99.99(93.64%) 0.000076554 - 2.181727837 Hartree
224 RY*(8)C13 s(1.25%)p6.31(7.85%)d72.99(90.90%) 0.000016143 - 2.069718082 Hartree
225 RY*(9)C13 s(0.06%)p3.03(0.19%)d99.99(99.75%) 0.000013686 - 2.048134406 Hartree
226 RY*(10)C13 s(95.22%)p0.01(1.20%)d0.04(3.59%) 0.000005761 - 4.088850661 Hartree
227 RY*(1)C14 s(3.45%)p25.81(88.99%)d2.19(7.56%) 0.004136217 - 1.119365517 Hartree
228 RY*(2)C14 s(1.23%)p58.69(72.18%)d21.62(26.59%) 0.001411174 - 1.062038376 Hartree
229 RY*(3)C14 s(0.04%)p99.99(92.42%)d99.99(7.54%) 0.000976225 - 0.757274819 Hartree
230 RY*(4)C14 s(87.02%)p0.05(4.47%)d0.10(8.51%) 0.000400955 - 1.594315844 Hartree
231 RY*(5)C14 s(0.03%)p49.73(1.30%)d99.99(98.67%) 0.000246005 - 1.885646474 Hartree
232 RY*(6)C14 s(0.20%)p29.12(5.91%)d99.99(93.89%) 0.000097644 - 2.171810694 Hartree
233 RY*(7)C14 s(15.25%)p1.40(21.29%)d4.16(63.46%) 0.000051317 - 2.108277278 Hartree
234 RY*(8)C14 s(2.06%)p0.38(0.79%)d47.09(97.15%) 0.000013620 - 2.051466759 Hartree
235 RY*(9)C14 s(69.31%)p0.06(3.82%)d0.39(26.87%) 0.000001883 - 3.563990775 Hartree
236 RY*(10)C14 s(21.47%)p0.42(9.00%)d3.24(69.53%) 0.000009195 - 2.216340310 Hartree
237 RY*(1)C15 s(3.25%)p27.14(88.26%)d2.61(8.48%) 0.003738606 - 1.132745697 Hartree
238 RY*(2)C15 s(1.33%)p52.69(70.20%)d21.37(28.47%) 0.001345677 - 1.088967687 Hartree
239 RY*(3)C15 s(0.01%)p1.00(92.55%)d0.08(7.44%) 0.000931822 - 0.756082868 Hartree
240 RY*(4)C15 s(87.99%)p0.05(4.14%)d0.09(7.87%) 0.000354875 - 1.594145045 Hartree
241 RY*(5)C15 s(0.00%)p1.00(1.56%)d63.13(98.44%) 0.000243763 - 1.874180107 Hartree
242 RY*(6)C15 s(0.00%)p1.00(5.92%)d15.88(94.07%) 0.000095753 - 2.171053592 Hartree
243 RY*(7)C15 s(14.56%)p1.56(22.79%)d4.30(62.65%) 0.000051104 - 2.082163089 Hartree
244 RY*(8)C15 s(3.67%)p1.49(5.48%)d24.74(90.85%) 0.000017597 - 1.938597946 Hartree
245 RY*(9)C15 s(3.46%)p1.52(5.26%)d26.41(91.29%) 0.000005719 - 2.103222119 Hartree
246 RY*(10)C15 s(85.77%)p0.05(4.00%)d0.12(10.22%) 0.000001683 - 3.774861320 Hartree
247 RY*(1)C16 s(3.29%)p27.08(88.99%)d2.35(7.72%) 0.004084618 - 1.119808827 Hartree
248 RY*(2)C16 s(1.10%)p65.11(71.59%)d24.84(27.31%) 0.001387054 - 1.072577221 Hartree
249 RY*(3)C16 s(0.03%)p99.99(92.91%)d99.99(7.06%) 0.000973358 - 0.752334012 Hartree
250 RY*(4)C16 s(87.02%)p0.05(4.44%)d0.10(8.54%) 0.000379282 - 1.589002456 Hartree
251 RY*(5)C16 s(0.02%)p53.15(1.26%)d99.99(98.71%) 0.000247543 - 1.883319102 Hartree
252 RY*(6)C16 s(0.00%)p1.00(5.82%)d16.19(94.18%) 0.000097919 - 2.174533635 Hartree
253 RY*(7)C16 s(16.96%)p1.23(20.90%)d3.66(62.14%) 0.000050289 - 2.154303852 Hartree
254 RY*(8)C16 s(4.45%)p1.28(5.67%)d20.22(89.88%) 0.000012412 - 1.934005993 Hartree
255 RY*(9)C16 s(1.72%)p2.71(4.68%)d54.28(93.60%) 0.000005825 - 2.059753303 Hartree
256 RY*(10)C16 s(85.46%)p0.05(3.90%)d0.12(10.64%) 0.000001780 - 3.798569830 Hartree
257 RY*(1)C17 s(0.75%)p99.99(91.93%)d9.70(7.31%) 0.004359745 - 1.086075595 Hartree
258 RY*(2)C17 s(3.97%)p20.92(83.02%)d3.28(13.01%) 0.002222495 - 0.954125871 Hartree
259 RY*(3)C17 s(0.44%)p99.99(83.27%)d37.14(16.29%) 0.001036534 - 0.926650652 Hartree
260 RY*(4)C17 s(91.43%)p0.06(5.62%)d0.03(2.95%) 0.000490225 - 1.548638890 Hartree
261 RY*(5)C17 s(1.62%)p0.12(0.20%)d60.44(98.18%) 0.000241628 - 1.908571458 Hartree
262 RY*(6)C17 s(0.18%)p37.38(6.69%)d99.99(93.13%) 0.000102841 - 2.162598790 Hartree
263 RY*(7)C17 s(7.70%)p2.63(20.22%)d9.36(72.08%) 0.000075409 - 2.007800869 Hartree
264 RY*(8)C17 s(92.83%)p0.02(1.75%)d0.06(5.42%) 0.000005286 - 4.038994723 Hartree
265 RY*(9)C17 s(0.14%)p0.74(0.11%)d99.99(99.75%) 0.000012468 - 2.036693485 Hartree
266 RY*(10)C17 s(0.97%)p7.63(7.38%)d94.74(91.65%) 0.000011962 - 2.064055617 Hartree
267 RY*(1)H18 s(100.00%) 0.001324220 - 0.687690557 Hartree
268 RY*(1)H19 s(100.00%) 0.001703018 - 0.770418496 Hartree
269 RY*(1)H20 s(100.00%) 0.001829224 - 0.681440716 Hartree
270 RY*(1)H21 s(100.00%) 0.001180528 - 0.656293995 Hartree
271 RY*(1)H22 s(100.00%) 0.001173629 - 0.655020743 Hartree
272 RY*(1)H23 s(100.00%) 0.001847205 - 0.679855700 Hartree
273 RY*(1)H24 s(100.00%) 0.001844959 - 0.679507275 Hartree
274 RY*(1)H25 s(100.00%) 0.001253574 - 0.654351739 Hartree
275 RY*(1)H26 s(100.00%) 0.001444829 - 0.744714443 Hartree
276 RY*(1)H27 s(100.00%) 0.001800170 - 0.787502490 Hartree
277 RY*(1)H28 s(100.00%) 0.002826200 - 0.808741402 Hartree
278 RY*(1)C29 s(0.76%)p99.99(90.15%)d11.93(9.08%) 0.003738993 - 1.154003091 Hartree
279 RY*(2)C29 s(25.17%)p2.58(64.90%)d0.39(9.94%) 0.002159363 - 1.217508158 Hartree
280 RY*(3)C29 s(4.75%)p18.74(88.95%)d1.33(6.30%) 0.001486339 - 0.934684102 Hartree
281 RY*(4)C29 s(50.53%)p0.54(27.08%)d0.44(22.38%) 0.001029362 - 1.422797506 Hartree
282 RY*(5)C29 s(0.64%)p1.77(1.13%)d99.99(98.23%) 0.000308350 - 1.988992254 Hartree
283 RY*(6)C29 s(1.00%)p9.73(9.77%)d88.83(89.22%) 0.000241662 - 2.029959766 Hartree
284 RY*(7)C29 s(4.64%)p1.03(4.78%)d19.54(90.58%) 0.000140641 - 2.102327714 Hartree
285 RY*(8)C29 s(10.37%)p0.43(4.47%)d8.21(85.17%) 0.000148667 - 2.016431601 Hartree
286 RY*(9)C29 s(3.24%)p2.73(8.84%)d27.16(87.92%) 0.000073144 - 1.948991686 Hartree
287 RY*(10)C29 s(98.88%)p0.00(0.16%)d0.01(0.96%) 0.000007622 - 4.187648995 Hartree
288 RY*(1)C30 s(4.23%)p20.90(88.34%)d1.76(7.43%) 0.004219966 - 1.147435030 Hartree
289 RY*(2)C30 s(5.15%)p16.19(83.42%)d2.22(11.43%) 0.002413490 - 0.951205053 Hartree
290 RY*(3)C30 s(1.27%)p64.98(82.62%)d12.67(16.11%) 0.001094961 - 0.941959084 Hartree
291 RY*(4)C30 s(85.80%)p0.11(9.54%)d0.05(4.66%) 0.000479339 - 1.556291097 Hartree
292 RY*(5)C30 s(0.18%)p2.28(0.41%)d99.99(99.41%) 0.000244507 - 1.927423321 Hartree
293 RY*(6)C30 s(0.04%)p99.99(10.93%)d99.99(89.03%) 0.000115889 - 2.065201763 Hartree
294 RY*(7)C30 s(7.77%)p1.81(14.09%)d10.06(78.14%) 0.000074563 - 2.131434239 Hartree
295 RY*(8)C30 s(2.18%)p0.31(0.67%)d44.54(97.15%) 0.000017461 - 2.064064350 Hartree
296 RY*(9)C30 s(10.94%)p0.77(8.37%)d7.38(80.69%) 0.000015103 - 2.163890183 Hartree
297 RY*(10)C30 s(82.48%)p0.02(1.79%)d0.19(15.72%) 0.000003541 - 3.863017588 Hartree
298 RY*(1)C31 s(3.03%)p29.45(89.17%)d2.58(7.80%) 0.004032245 - 1.117225265 Hartree
299 RY*(2)C31 s(1.29%)p56.95(73.19%)d19.86(25.52%) 0.001467599 - 1.051852950 Hartree
300 RY*(3)C31 s(0.10%)p99.99(92.39%)d76.58(7.52%) 0.001016661 - 0.761235452 Hartree
301 RY*(4)C31 s(85.56%)p0.05(4.30%)d0.12(10.14%) 0.000367936 - 1.606198243 Hartree
302 RY*(5)C31 s(0.50%)p1.97(0.99%)d99.99(98.51%) 0.000251402 - 1.887357078 Hartree
303 RY*(6)C31 s(0.04%)p99.99(5.97%)d99.99(93.99%) 0.000092441 - 2.173289915 Hartree
304 RY*(7)C31 s(16.42%)p1.23(20.16%)d3.86(63.42%) 0.000053663 - 2.155500148 Hartree
305 RY*(8)C31 s(2.48%)p1.54(3.82%)d37.71(93.70%) 0.000007576 - 2.101125508 Hartree
306 RY*(9)C31 s(5.33%)p1.17(6.24%)d16.59(88.43%) 0.000014392 - 1.939844229 Hartree
307 RY*(10)C31 s(85.30%)p0.05(3.94%)d0.13(10.76%) 0.000001882 - 3.766114057 Hartree
308 RY*(1)C32 s(3.03%)p29.08(88.20%)d2.89(8.77%) 0.003737653 - 1.138130206 Hartree
309 RY*(2)C32 s(1.55%)p45.12(70.03%)d18.31(28.41%) 0.001348515 - 1.085752970 Hartree
310 RY*(3)C32 s(0.00%)p1.00(92.76%)d0.08(7.24%) 0.000936884 - 0.752139873 Hartree
311 RY*(4)C32 s(88.55%)p0.05(4.60%)d0.08(6.85%) 0.000332987 - 1.587581424 Hartree
312 RY*(5)C32 s(0.08%)p20.38(1.68%)d99.99(98.24%) 0.000242063 - 1.873406338 Hartree
313 RY*(6)C32 s(0.00%)p1.00(5.62%)d16.81(94.38%) 0.000093790 - 2.183123430 Hartree
314 RY*(7)C32 s(15.16%)p1.47(22.36%)d4.12(62.48%) 0.000052617 - 2.106825176 Hartree
315 RY*(8)C32 s(3.07%)p1.41(4.31%)d30.16(92.62%) 0.000007188 - 2.115653130 Hartree
316 RY*(9)C32 s(3.86%)p1.66(6.42%)d23.23(89.72%) 0.000013821 - 1.951551621 Hartree
317 RY*(10)C32 s(84.73%)p0.05(4.19%)d0.13(11.08%) 0.000001505 - 3.739515231 Hartree
318 RY*(1)C33 s(3.25%)p27.39(89.05%)d2.37(7.70%) 0.004055692 - 1.117377089 Hartree
319 RY*(2)C33 s(1.21%)p60.40(73.34%)d20.96(25.45%) 0.001468619 - 1.049360696 Hartree
320 RY*(3)C33 s(0.33%)p99.99(92.05%)d23.02(7.62%) 0.001001736 - 0.766043819 Hartree
321 RY*(4)C33 s(86.13%)p0.05(4.71%)d0.11(9.16%) 0.000394042 - 1.594796211 Hartree
322 RY*(5)C33 s(0.09%)p10.17(0.94%)d99.99(98.97%) 0.000254150 - 1.888770829 Hartree
323 RY*(6)C33 s(0.21%)p30.81(6.47%)d99.99(93.32%) 0.000094624 - 2.161651982 Hartree
324 RY*(7)C33 s(17.01%)p1.16(19.72%)d3.72(63.27%) 0.000052103 - 2.169072108 Hartree
325 RY*(8)C33 s(5.93%)p1.48(8.80%)d14.37(85.26%) 0.000013253 - 1.950990089 Hartree
326 RY*(9)C33 s(4.26%)p0.23(0.99%)d22.26(94.75%) 0.000010183 - 2.166285793 Hartree
327 RY*(10)C33 s(81.62%)p0.05(4.10%)d0.17(14.27%) 0.000002272 - 3.682871869 Hartree
328 RY*(1)C34 s(3.60%)p24.74(88.99%)d2.06(7.41%) 0.004248060 - 1.129456395 Hartree
329 RY*(2)C34 s(5.96%)p13.61(81.09%)d2.17(12.95%) 0.002205708 - 0.986039803 Hartree
330 RY*(3)C34 s(0.03%)p99.99(83.87%)d99.99(16.10%) 0.001127384 - 0.921001267 Hartree
331 RY*(4)C34 s(85.98%)p0.11(9.46%)d0.05(4.56%) 0.000458783 - 1.558315224 Hartree
332 RY*(5)C34 s(0.51%)p0.89(0.45%)d99.99(99.04%) 0.000248077 - 1.921551113 Hartree
333 RY*(6)C34 s(1.86%)p6.52(12.13%)d46.21(86.01%) 0.000108756 - 2.049611284 Hartree
334 RY*(7)C34 s(7.86%)p1.65(13.00%)d10.07(79.14%) 0.000069537 - 2.140473190 Hartree
335 RY*(8)C34 s(1.77%)p2.20(3.88%)d53.44(94.35%) 0.000017834 - 2.082121834 Hartree
336 RY*(9)C34 s(2.34%)p2.40(5.62%)d39.26(92.04%) 0.000026387 - 2.009384636 Hartree
337 RY*(10)C34 s(90.12%)p0.02(1.70%)d0.09(8.18%) 0.000003635 - 3.983248157 Hartree
338 RY*(1)H35 s(100.00%) 0.002038574 - 0.709131174 Hartree
339 RY*(1)H36 s(100.00%) 0.001444752 - 0.844893630 Hartree
340 RY*(1)H37 s(100.00%) 0.001863404 - 0.678714207 Hartree
341 RY*(1)H38 s(100.00%) 0.001223278 - 0.656075024 Hartree
342 RY*(1)H39 s(100.00%) 0.001173520 - 0.655256803 Hartree
343 RY*(1)H40 s(100.00%) 0.001818814 - 0.678181316 Hartree
344 RY*(1)H41 s(100.00%) 0.001861015 - 0.678479363 Hartree
345 RY*(1)H42 s(100.00%) 0.001206317 - 0.657158543 Hartree
346 RY*(1)H43 s(100.00%) 0.001299155 - 0.800714046 Hartree
347 RY*(1)H44 s(100.00%) 0.001940822 - 0.709480581 Hartree
348 RY*(1)H45 s(100.00%) 0.003420300 - 0.737744374 Hartree
349 RY*(1)H46 s(100.00%) 0.003637631 - 0.803122488 Hartree
350 RY*(1)H47 s(100.00%) 0.002047849 - 0.731564873 Hartree
351 RY*(1)H48 s(100.00%) 0.001536223 - 0.750223676 Hartree
352 RY*(1)H49 s(100.00%) 0.001857186 - 0.679044440 Hartree
353 RY*(1)H50 s(100.00%) 0.001204194 - 0.655083243 Hartree
354 RY*(1)H51 s(100.00%) 0.001826880 - 0.677684010 Hartree
355 RY*(1)H52 s(100.00%) 0.001161043 - 0.654657663 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 BD(1)C1-C2 1, 2 1.985460132 - -0.573907973 Hartree
2 BD(1)C1-C6 3, 4 1.985131947 - -0.572652171 Hartree
3 BD(1)C1-H51 5, 6 1.981592195 - -0.475468646 Hartree
4 BD(1)C1-H52 7, 8 1.982279431 - -0.478237905 Hartree
5 BD(1)C2-C3 9, 10 1.981953435 - -0.572250493 Hartree
6 BD(1)C2-H49 11, 12 1.981775664 - -0.476686059 Hartree
7 BD(1)C2-H50 13, 14 1.981777836 - -0.478587422 Hartree
8 BD(1)C3-C4 15, 16 1.981840658 - -0.580352641 Hartree
9 BD(1)C3-H47 17, 18 1.981449455 - -0.478531881 Hartree
10 BD(1)C3-H48 19, 20 1.982216291 - -0.481895882 Hartree
11 BD(1)C4-C5 21, 22 1.980303077 - -0.573545863 Hartree
12 BD(1)C4-P11 23, 24 1.961682657 - -0.483459206 Hartree
13 BD(1)C4-H46 25, 26 1.977060581 - -0.480396138 Hartree
14 BD(1)C5-C6 27, 28 1.982879333 - -0.572874864 Hartree
15 BD(1)C5-H9 29, 30 1.981596381 - -0.473598986 Hartree
16 BD(1)C5-H10 31, 32 1.981214576 - -0.479858380 Hartree
17 BD(1)C6-H7 33, 34 1.981731045 - -0.477713987 Hartree
18 BD(1)C6-H8 35, 36 1.981930037 - -0.476042246 Hartree
19 BD(1)P11-C12 37, 38 1.962632629 - -0.487942997 Hartree
20 BD(1)P11-C29 39, 40 1.963916011 - -0.489945682 Hartree
21 BD(1)C12-C13 41, 42 1.983786112 - -0.579175913 Hartree
22 BD(1)C12-C17 43, 44 1.981586782 - -0.574777035 Hartree
23 BD(1)C12-H28 45, 46 1.969950420 - -0.476546449 Hartree
24 BD(1)C13-C14 47, 48 1.981389982 - -0.571471628 Hartree
25 BD(1)C13-H26 49, 50 1.981617649 - -0.481358431 Hartree
26 BD(1)C13-H27 51, 52 1.980775092 - -0.480170576 Hartree
27 BD(1)C14-C15 53, 54 1.985366057 - -0.573005168 Hartree
28 BD(1)C14-H24 55, 56 1.981982710 - -0.476655736 Hartree
29 BD(1)C14-H25 57, 58 1.982026909 - -0.478862846 Hartree
30 BD(1)C15-C16 59, 60 1.985445963 - -0.572006377 Hartree
31 BD(1)C15-H22 61, 62 1.982204253 - -0.477978183 Hartree
32 BD(1)C15-H23 63, 64 1.981637371 - -0.475653927 Hartree
33 BD(1)C16-C17 65, 66 1.982935541 - -0.570166317 Hartree
34 BD(1)C16-H20 67, 68 1.981840502 - -0.474606374 Hartree
35 BD(1)C16-H21 69, 70 1.981941143 - -0.476854918 Hartree
36 BD(1)C17-H18 71, 72 1.981960906 - -0.473953264 Hartree
37 BD(1)C17-H19 73, 74 1.981298321 - -0.475937390 Hartree
38 BD(1)C29-C30 75, 76 1.980300891 - -0.571265717 Hartree
39 BD(1)C29-C34 77, 78 1.980705861 - -0.574923501 Hartree
40 BD(1)C29-H45 79, 80 1.979466360 - -0.482388050 Hartree
41 BD(1)C30-C31 81, 82 1.983071341 - -0.570884577 Hartree
42 BD(1)C30-H43 83, 84 1.982080701 - -0.480240080 Hartree
43 BD(1)C30-H44 85, 86 1.981298688 - -0.471838622 Hartree
44 BD(1)C31-C32 87, 88 1.985428169 - -0.572297829 Hartree
45 BD(1)C31-H41 89, 90 1.981838656 - -0.475004148 Hartree
46 BD(1)C31-H42 91, 92 1.981557839 - -0.476653971 Hartree
47 BD(1)C32-C33 93, 94 1.985471485 - -0.573106013 Hartree
48 BD(1)C32-H39 95, 96 1.982493874 - -0.477438890 Hartree
49 BD(1)C32-H40 97, 98 1.981516955 - -0.474362361 Hartree
50 BD(1)C33-C34 99, 100 1.982557638 - -0.572013363 Hartree
51 BD(1)C33-H37 101, 102 1.981737976 - -0.475846407 Hartree
52 BD(1)C33-H38 103, 104 1.981650508 - -0.477845140 Hartree
53 BD(1)C34-H35 105, 106 1.981481268 - -0.475984222 Hartree
54 BD(1)C34-H36 107, 108 1.981578844 - -0.483631052 Hartree
55 CR(1)C1 109 1.999326045 - -10.038602321 Hartree
56 CR(1)C2 110 1.999327604 - -10.040176471 Hartree
57 CR(1)C3 111 1.999292092 - -10.038154352 Hartree
58 CR(1)C4 112 1.999223008 - -10.050562816 Hartree
59 CR(1)C5 113 1.999301472 - -10.036797161 Hartree
60 CR(1)C6 114 1.999324399 - -10.038947995 Hartree
61 CR(1)P11 115 1.999999206 - -76.134403211 Hartree
62 CR(2)P11 116 1.999097398 - -7.259543068 Hartree
63 CR(3)P11 117 1.999862889 - -4.681737755 Hartree
64 CR(4)P11 118 1.999841300 - -4.681487933 Hartree
65 CR(5)P11 119 1.999894748 - -4.678890891 Hartree
66 CR(1)C12 120 1.999226659 - -10.051042578 Hartree
67 CR(1)C13 121 1.999278654 - -10.037533983 Hartree
68 CR(1)C14 122 1.999327021 - -10.040459609 Hartree
69 CR(1)C15 123 1.999327295 - -10.038905945 Hartree
70 CR(1)C16 124 1.999327528 - -10.038177738 Hartree
71 CR(1)C17 125 1.999294528 - -10.034240967 Hartree
72 CR(1)C29 126 1.999242756 - -10.051785660 Hartree
73 CR(1)C30 127 1.999304085 - -10.034104335 Hartree
74 CR(1)C31 128 1.999325657 - -10.037892932 Hartree
75 CR(1)C32 129 1.999325246 - -10.037377559 Hartree
76 CR(1)C33 130 1.999326930 - -10.039385178 Hartree
77 CR(1)C34 131 1.999299437 - -10.037215806 Hartree
78 LP(1)P11 132 1.954189948 - -0.367287495 Hartree
79 RY*(1)C1 133 0.003765534 - 1.134705686 Hartree
80 RY*(2)C1 134 0.001349976 - 1.085394199 Hartree
81 RY*(3)C1 135 0.000935643 - 0.754092621 Hartree
82 RY*(4)C1 136 0.000341369 - 1.589328337 Hartree
83 RY*(5)C1 137 0.000241862 - 1.872339259 Hartree
84 RY*(6)C1 138 0.000094105 - 2.176737729 Hartree
85 RY*(7)C1 139 0.000051510 - 2.102616949 Hartree
86 RY*(8)C1 140 0.000002909 - 3.704329601 Hartree
87 RY*(9)C1 141 0.000012047 - 1.986299208 Hartree
88 RY*(10)C1 142 0.000006576 - 2.112259707 Hartree
89 RY*(1)C2 143 0.004150683 - 1.117416339 Hartree
90 RY*(2)C2 144 0.001424852 - 1.058330093 Hartree
91 RY*(3)C2 145 0.000963337 - 0.756620164 Hartree
92 RY*(4)C2 146 0.000393491 - 1.596461041 Hartree
93 RY*(5)C2 147 0.000251555 - 1.884323674 Hartree
94 RY*(6)C2 148 0.000097943 - 2.162505184 Hartree
95 RY*(7)C2 149 0.000052498 - 2.143347996 Hartree
96 RY*(8)C2 150 0.000014464 - 1.921552883 Hartree
97 RY*(9)C2 151 0.000001717 - 3.823029708 Hartree
98 RY*(10)C2 152 0.000009443 - 2.071763033 Hartree
99 RY*(1)C3 153 0.004368785 - 1.117650608 Hartree
100 RY*(2)C3 154 0.002103645 - 1.014484005 Hartree
101 RY*(3)C3 155 0.001114769 - 0.882540066 Hartree
102 RY*(4)C3 156 0.000412625 - 1.586663601 Hartree
103 RY*(5)C3 157 0.000248011 - 1.915081114 Hartree
104 RY*(6)C3 158 0.000113346 - 1.983368157 Hartree
105 RY*(7)C3 159 0.000072881 - 2.177407683 Hartree
106 RY*(8)C3 160 0.000022668 - 2.083378672 Hartree
107 RY*(9)C3 161 0.000024540 - 1.992403789 Hartree
108 RY*(10)C3 162 0.000005935 - 4.049834281 Hartree
109 RY*(1)C4 163 0.004158061 - 1.154717447 Hartree
110 RY*(2)C4 164 0.002474001 - 1.280711154 Hartree
111 RY*(3)C4 165 0.001594268 - 0.916759039 Hartree
112 RY*(4)C4 166 0.001113584 - 1.431558343 Hartree
113 RY*(5)C4 167 0.000333457 - 2.024567518 Hartree
114 RY*(6)C4 168 0.000219342 - 1.963583115 Hartree
115 RY*(7)C4 169 0.000148611 - 2.065009819 Hartree
116 RY*(8)C4 170 0.000116265 - 2.106717372 Hartree
117 RY*(9)C4 171 0.000074412 - 1.920604088 Hartree
118 RY*(10)C4 172 0.000007916 - 4.194860955 Hartree
119 RY*(1)C5 173 0.004286844 - 1.106298942 Hartree
120 RY*(2)C5 174 0.002500760 - 0.959447422 Hartree
121 RY*(3)C5 175 0.001084731 - 0.957285356 Hartree
122 RY*(4)C5 176 0.000538683 - 1.524181379 Hartree
123 RY*(5)C5 177 0.000244237 - 1.924533285 Hartree
124 RY*(6)C5 178 0.000124407 - 2.172965599 Hartree
125 RY*(7)C5 179 0.000069118 - 2.047637703 Hartree
126 RY*(8)C5 180 0.000017873 - 2.020537855 Hartree
127 RY*(9)C5 181 0.000003780 - 3.991645357 Hartree
128 RY*(10)C5 182 0.000012017 - 2.051615240 Hartree
129 RY*(1)C6 183 0.004026528 - 1.117784523 Hartree
130 RY*(2)C6 184 0.001427128 - 1.059488608 Hartree
131 RY*(3)C6 185 0.000986519 - 0.753377676 Hartree
132 RY*(4)C6 186 0.000378032 - 1.593451692 Hartree
133 RY*(5)C6 187 0.000248470 - 1.885937351 Hartree
134 RY*(6)C6 188 0.000092790 - 2.167431154 Hartree
135 RY*(7)C6 189 0.000054343 - 2.169884822 Hartree
136 RY*(8)C6 190 0.000008181 - 1.953499322 Hartree
137 RY*(9)C6 191 0.000012442 - 2.041155314 Hartree
138 RY*(10)C6 192 0.000001711 - 3.794417136 Hartree
139 RY*(1)H7 193 0.001205736 - 0.655894125 Hartree
140 RY*(1)H8 194 0.001839881 - 0.678654277 Hartree
141 RY*(1)H9 195 0.001974814 - 0.702553943 Hartree
142 RY*(1)H10 196 0.001288361 - 0.740000395 Hartree
143 RY*(1)P11 197 0.004410553 - 0.613231307 Hartree
144 RY*(2)P11 198 0.002621500 - 0.959587419 Hartree
145 RY*(3)P11 199 0.002382053 - 0.998712110 Hartree
146 RY*(4)P11 200 0.001336587 - 0.868757918 Hartree
147 RY*(5)P11 201 0.001082227 - 0.984390118 Hartree
148 RY*(6)P11 202 0.001047598 - 0.878075015 Hartree
149 RY*(7)P11 203 0.000420357 - 0.828102096 Hartree
150 RY*(8)P11 204 0.000256351 - 0.897316870 Hartree
151 RY*(9)P11 205 0.000106270 - 0.834054626 Hartree
152 RY*(10)P11 206 0.000002941 - 3.491150406 Hartree
153 RY*(1)C12 207 0.004203967 - 1.163366103 Hartree
154 RY*(2)C12 208 0.002277003 - 1.284392176 Hartree
155 RY*(3)C12 209 0.002154484 - 0.838397702 Hartree
156 RY*(4)C12 210 0.000899137 - 1.621780145 Hartree
157 RY*(5)C12 211 0.000271913 - 2.003710908 Hartree
158 RY*(6)C12 212 0.000241341 - 1.901045629 Hartree
159 RY*(7)C12 213 0.000196073 - 2.060448546 Hartree
160 RY*(8)C12 214 0.000085992 - 1.958498748 Hartree
161 RY*(9)C12 215 0.000068044 - 2.081782718 Hartree
162 RY*(10)C12 216 0.000007274 - 4.152095201 Hartree
163 RY*(1)C13 217 0.004277663 - 1.086835752 Hartree
164 RY*(2)C13 218 0.002383359 - 0.993368074 Hartree
165 RY*(3)C13 219 0.001142904 - 0.951787991 Hartree
166 RY*(4)C13 220 0.000639108 - 1.450206351 Hartree
167 RY*(5)C13 221 0.000242988 - 1.910937556 Hartree
168 RY*(6)C13 222 0.000115977 - 1.968186321 Hartree
169 RY*(7)C13 223 0.000076554 - 2.181727837 Hartree
170 RY*(8)C13 224 0.000016143 - 2.069718082 Hartree
171 RY*(9)C13 225 0.000013686 - 2.048134406 Hartree
172 RY*(10)C13 226 0.000005761 - 4.088850661 Hartree
173 RY*(1)C14 227 0.004136217 - 1.119365517 Hartree
174 RY*(2)C14 228 0.001411174 - 1.062038376 Hartree
175 RY*(3)C14 229 0.000976225 - 0.757274819 Hartree
176 RY*(4)C14 230 0.000400955 - 1.594315844 Hartree
177 RY*(5)C14 231 0.000246005 - 1.885646474 Hartree
178 RY*(6)C14 232 0.000097644 - 2.171810694 Hartree
179 RY*(7)C14 233 0.000051317 - 2.108277278 Hartree
180 RY*(8)C14 234 0.000013620 - 2.051466759 Hartree
181 RY*(9)C14 235 0.000001883 - 3.563990775 Hartree
182 RY*(10)C14 236 0.000009195 - 2.216340310 Hartree
183 RY*(1)C15 237 0.003738606 - 1.132745697 Hartree
184 RY*(2)C15 238 0.001345677 - 1.088967687 Hartree
185 RY*(3)C15 239 0.000931822 - 0.756082868 Hartree
186 RY*(4)C15 240 0.000354875 - 1.594145045 Hartree
187 RY*(5)C15 241 0.000243763 - 1.874180107 Hartree
188 RY*(6)C15 242 0.000095753 - 2.171053592 Hartree
189 RY*(7)C15 243 0.000051104 - 2.082163089 Hartree
190 RY*(8)C15 244 0.000017597 - 1.938597946 Hartree
191 RY*(9)C15 245 0.000005719 - 2.103222119 Hartree
192 RY*(10)C15 246 0.000001683 - 3.774861320 Hartree
193 RY*(1)C16 247 0.004084618 - 1.119808827 Hartree
194 RY*(2)C16 248 0.001387054 - 1.072577221 Hartree
195 RY*(3)C16 249 0.000973358 - 0.752334012 Hartree
196 RY*(4)C16 250 0.000379282 - 1.589002456 Hartree
197 RY*(5)C16 251 0.000247543 - 1.883319102 Hartree
198 RY*(6)C16 252 0.000097919 - 2.174533635 Hartree
199 RY*(7)C16 253 0.000050289 - 2.154303852 Hartree
200 RY*(8)C16 254 0.000012412 - 1.934005993 Hartree
201 RY*(9)C16 255 0.000005825 - 2.059753303 Hartree
202 RY*(10)C16 256 0.000001780 - 3.798569830 Hartree
203 RY*(1)C17 257 0.004359745 - 1.086075595 Hartree
204 RY*(2)C17 258 0.002222495 - 0.954125871 Hartree
205 RY*(3)C17 259 0.001036534 - 0.926650652 Hartree
206 RY*(4)C17 260 0.000490225 - 1.548638890 Hartree
207 RY*(5)C17 261 0.000241628 - 1.908571458 Hartree
208 RY*(6)C17 262 0.000102841 - 2.162598790 Hartree
209 RY*(7)C17 263 0.000075409 - 2.007800869 Hartree
210 RY*(8)C17 264 0.000005286 - 4.038994723 Hartree
211 RY*(9)C17 265 0.000012468 - 2.036693485 Hartree
212 RY*(10)C17 266 0.000011962 - 2.064055617 Hartree
213 RY*(1)H18 267 0.001324220 - 0.687690557 Hartree
214 RY*(1)H19 268 0.001703018 - 0.770418496 Hartree
215 RY*(1)H20 269 0.001829224 - 0.681440716 Hartree
216 RY*(1)H21 270 0.001180528 - 0.656293995 Hartree
217 RY*(1)H22 271 0.001173629 - 0.655020743 Hartree
218 RY*(1)H23 272 0.001847205 - 0.679855700 Hartree
219 RY*(1)H24 273 0.001844959 - 0.679507275 Hartree
220 RY*(1)H25 274 0.001253574 - 0.654351739 Hartree
221 RY*(1)H26 275 0.001444829 - 0.744714443 Hartree
222 RY*(1)H27 276 0.001800170 - 0.787502490 Hartree
223 RY*(1)H28 277 0.002826200 - 0.808741402 Hartree
224 RY*(1)C29 278 0.003738993 - 1.154003091 Hartree
225 RY*(2)C29 279 0.002159363 - 1.217508158 Hartree
226 RY*(3)C29 280 0.001486339 - 0.934684102 Hartree
227 RY*(4)C29 281 0.001029362 - 1.422797506 Hartree
228 RY*(5)C29 282 0.000308350 - 1.988992254 Hartree
229 RY*(6)C29 283 0.000241662 - 2.029959766 Hartree
230 RY*(7)C29 284 0.000140641 - 2.102327714 Hartree
231 RY*(8)C29 285 0.000148667 - 2.016431601 Hartree
232 RY*(9)C29 286 0.000073144 - 1.948991686 Hartree
233 RY*(10)C29 287 0.000007622 - 4.187648995 Hartree
234 RY*(1)C30 288 0.004219966 - 1.147435030 Hartree
235 RY*(2)C30 289 0.002413490 - 0.951205053 Hartree
236 RY*(3)C30 290 0.001094961 - 0.941959084 Hartree
237 RY*(4)C30 291 0.000479339 - 1.556291097 Hartree
238 RY*(5)C30 292 0.000244507 - 1.927423321 Hartree
239 RY*(6)C30 293 0.000115889 - 2.065201763 Hartree
240 RY*(7)C30 294 0.000074563 - 2.131434239 Hartree
241 RY*(8)C30 295 0.000017461 - 2.064064350 Hartree
242 RY*(9)C30 296 0.000015103 - 2.163890183 Hartree
243 RY*(10)C30 297 0.000003541 - 3.863017588 Hartree
244 RY*(1)C31 298 0.004032245 - 1.117225265 Hartree
245 RY*(2)C31 299 0.001467599 - 1.051852950 Hartree
246 RY*(3)C31 300 0.001016661 - 0.761235452 Hartree
247 RY*(4)C31 301 0.000367936 - 1.606198243 Hartree
248 RY*(5)C31 302 0.000251402 - 1.887357078 Hartree
249 RY*(6)C31 303 0.000092441 - 2.173289915 Hartree
250 RY*(7)C31 304 0.000053663 - 2.155500148 Hartree
251 RY*(8)C31 305 0.000007576 - 2.101125508 Hartree
252 RY*(9)C31 306 0.000014392 - 1.939844229 Hartree
253 RY*(10)C31 307 0.000001882 - 3.766114057 Hartree
254 RY*(1)C32 308 0.003737653 - 1.138130206 Hartree
255 RY*(2)C32 309 0.001348515 - 1.085752970 Hartree
256 RY*(3)C32 310 0.000936884 - 0.752139873 Hartree
257 RY*(4)C32 311 0.000332987 - 1.587581424 Hartree
258 RY*(5)C32 312 0.000242063 - 1.873406338 Hartree
259 RY*(6)C32 313 0.000093790 - 2.183123430 Hartree
260 RY*(7)C32 314 0.000052617 - 2.106825176 Hartree
261 RY*(8)C32 315 0.000007188 - 2.115653130 Hartree
262 RY*(9)C32 316 0.000013821 - 1.951551621 Hartree
263 RY*(10)C32 317 0.000001505 - 3.739515231 Hartree
264 RY*(1)C33 318 0.004055692 - 1.117377089 Hartree
265 RY*(2)C33 319 0.001468619 - 1.049360696 Hartree
266 RY*(3)C33 320 0.001001736 - 0.766043819 Hartree
267 RY*(4)C33 321 0.000394042 - 1.594796211 Hartree
268 RY*(5)C33 322 0.000254150 - 1.888770829 Hartree
269 RY*(6)C33 323 0.000094624 - 2.161651982 Hartree
270 RY*(7)C33 324 0.000052103 - 2.169072108 Hartree
271 RY*(8)C33 325 0.000013253 - 1.950990089 Hartree
272 RY*(9)C33 326 0.000010183 - 2.166285793 Hartree
273 RY*(10)C33 327 0.000002272 - 3.682871869 Hartree
274 RY*(1)C34 328 0.004248060 - 1.129456395 Hartree
275 RY*(2)C34 329 0.002205708 - 0.986039803 Hartree
276 RY*(3)C34 330 0.001127384 - 0.921001267 Hartree
277 RY*(4)C34 331 0.000458783 - 1.558315224 Hartree
278 RY*(5)C34 332 0.000248077 - 1.921551113 Hartree
279 RY*(6)C34 333 0.000108756 - 2.049611284 Hartree
280 RY*(7)C34 334 0.000069537 - 2.140473190 Hartree
281 RY*(8)C34 335 0.000017834 - 2.082121834 Hartree
282 RY*(9)C34 336 0.000026387 - 2.009384636 Hartree
283 RY*(10)C34 337 0.000003635 - 3.983248157 Hartree
284 RY*(1)H35 338 0.002038574 - 0.709131174 Hartree
285 RY*(1)H36 339 0.001444752 - 0.844893630 Hartree
286 RY*(1)H37 340 0.001863404 - 0.678714207 Hartree
287 RY*(1)H38 341 0.001223278 - 0.656075024 Hartree
288 RY*(1)H39 342 0.001173520 - 0.655256803 Hartree
289 RY*(1)H40 343 0.001818814 - 0.678181316 Hartree
290 RY*(1)H41 344 0.001861015 - 0.678479363 Hartree
291 RY*(1)H42 345 0.001206317 - 0.657158543 Hartree
292 RY*(1)H43 346 0.001299155 - 0.800714046 Hartree
293 RY*(1)H44 347 0.001940822 - 0.709480581 Hartree
294 RY*(1)H45 348 0.003420300 - 0.737744374 Hartree
295 RY*(1)H46 349 0.003637631 - 0.803122488 Hartree
296 RY*(1)H47 350 0.002047849 - 0.731564873 Hartree
297 RY*(1)H48 351 0.001536223 - 0.750223676 Hartree
298 RY*(1)H49 352 0.001857186 - 0.679044440 Hartree
299 RY*(1)H50 353 0.001204194 - 0.655083243 Hartree
300 RY*(1)H51 354 0.001826880 - 0.677684010 Hartree
301 RY*(1)H52 355 0.001161043 - 0.654657663 Hartree
302 BD*(1)C1-C2 0.015002995 - 0.398433325 Hartree
303 BD*(1)C1-C6 0.014974939 - 0.398117707 Hartree
304 BD*(1)C1-H51 0.015264976 - 0.454363783 Hartree
305 BD*(1)C1-H52 0.010630091 - 0.467873550 Hartree
306 BD*(1)C2-C3 0.016505528 - 0.395580568 Hartree
307 BD*(1)C2-H49 0.015271803 - 0.452253211 Hartree
308 BD*(1)C2-H50 0.010539664 - 0.466425414 Hartree
309 BD*(1)C3-C4 0.019681565 - 0.387396394 Hartree
310 BD*(1)C3-H47 0.017236038 - 0.450575379 Hartree
311 BD*(1)C3-H48 0.011575065 - 0.466294370 Hartree
312 BD*(1)C4-C5 0.019953189 - 0.377476665 Hartree
313 BD*(1)C4-P11 0.026796655 - 0.198877898 Hartree
314 BD*(1)C4-H46 0.026654776 - 0.456895494 Hartree
315 BD*(1)C5-C6 0.017311419 - 0.398569488 Hartree
316 BD*(1)C5-H9 0.016214333 - 0.459108875 Hartree
317 BD*(1)C5-H10 0.012272695 - 0.469736360 Hartree
318 BD*(1)C6-H7 0.010545298 - 0.467493863 Hartree
319 BD*(1)C6-H8 0.015360901 - 0.452995023 Hartree
320 BD*(1)P11-C12 0.027539498 - 0.203896290 Hartree
321 BD*(1)P11-C29 0.029750256 - 0.204686377 Hartree
322 BD*(1)C12-C13 0.027642667 - 0.383178844 Hartree
323 BD*(1)C12-C17 0.020610627 - 0.384821042 Hartree
324 BD*(1)C12-H28 0.020146117 - 0.446189714 Hartree
325 BD*(1)C13-C14 0.016399529 - 0.393660926 Hartree
326 BD*(1)C13-H26 0.012855337 - 0.469415941 Hartree
327 BD*(1)C13-H27 0.017057030 - 0.463327387 Hartree
328 BD*(1)C14-C15 0.014983872 - 0.396932920 Hartree
329 BD*(1)C14-H24 0.015397592 - 0.452307059 Hartree
330 BD*(1)C14-H25 0.010706477 - 0.466109217 Hartree
331 BD*(1)C15-C16 0.015110814 - 0.397866107 Hartree
332 BD*(1)C15-H22 0.010590705 - 0.467939008 Hartree
333 BD*(1)C15-H23 0.015392611 - 0.453047321 Hartree
334 BD*(1)C16-C17 0.016455091 - 0.398435306 Hartree
335 BD*(1)C16-H20 0.015388910 - 0.453847171 Hartree
336 BD*(1)C16-H21 0.010460077 - 0.468504336 Hartree
337 BD*(1)C17-H18 0.011339055 - 0.474943862 Hartree
338 BD*(1)C17-H19 0.015898988 - 0.463561307 Hartree
339 BD*(1)C29-C30 0.019649970 - 0.375986101 Hartree
340 BD*(1)C29-C34 0.019143515 - 0.378657445 Hartree
341 BD*(1)C29-H45 0.025811598 - 0.455413827 Hartree
342 BD*(1)C30-C31 0.016956585 - 0.399616170 Hartree
343 BD*(1)C30-H43 0.011863456 - 0.485323570 Hartree
344 BD*(1)C30-H44 0.016289352 - 0.458861861 Hartree
345 BD*(1)C31-C32 0.014942043 - 0.400359019 Hartree
346 BD*(1)C31-H41 0.015472808 - 0.453541595 Hartree
347 BD*(1)C31-H42 0.010552581 - 0.468137167 Hartree
348 BD*(1)C32-C33 0.015007493 - 0.399847699 Hartree
349 BD*(1)C32-H39 0.010794174 - 0.468558966 Hartree
350 BD*(1)C32-H40 0.015238635 - 0.455256279 Hartree
351 BD*(1)C33-C34 0.016463155 - 0.396630840 Hartree
352 BD*(1)C33-H37 0.015333432 - 0.452838886 Hartree
353 BD*(1)C33-H38 0.010589062 - 0.466805815 Hartree
354 BD*(1)C34-H35 0.016928639 - 0.453471829 Hartree
355 BD*(1)C34-H36 0.013787778 - 0.481791280 Hartree

Quote

KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON