WebMO Job Summary

609841: SPhos, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry C26H35O2P
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1503.63844577 Hartree
Dipole Moment 1.2790 Debye
Server batch (622872)
CPU time 1989.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.1687382 0.00562850050
b 0.1511782 0.00504276195
c 0.1189652 0.00396825193

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -77.05544 Ha
2 - 2 - -19.17453 Ha
3 - 2 - -19.17103 Ha
4 - 2 - -10.24298 Ha
5 - 2 - -10.24189 Ha
6 - 2 - -10.23858 Ha
7 - 2 - -10.23497 Ha
8 - 2 - -10.18951 Ha
9 - 2 - -10.18733 Ha
10 - 2 - -10.18204 Ha
11 - 2 - -10.18172 Ha
12 - 2 - -10.17956 Ha
13 - 2 - -10.17932 Ha
14 - 2 - -10.17911 Ha
15 - 2 - -10.17874 Ha
16 - 2 - -10.17703 Ha
17 - 2 - -10.17671 Ha
18 - 2 - -10.17602 Ha
19 - 2 - -10.17581 Ha
20 - 2 - -10.17369 Ha
21 - 2 - -10.17167 Ha
22 - 2 - -10.17138 Ha
23 - 2 - -10.17105 Ha
24 - 2 - -10.17009 Ha
25 - 2 - -10.16974 Ha
26 - 2 - -10.16963 Ha
27 - 2 - -10.16824 Ha
28 - 2 - -10.16753 Ha
29 - 2 - -10.16612 Ha
30 - 2 - -6.52251 Ha
31 - 2 - -4.6853 Ha
32 - 2 - -4.68486 Ha
33 - 2 - -4.68001 Ha
34 - 2 - -1.05986 Ha
35 - 2 - -1.05699 Ha
36 - 2 - -0.85247 Ha
37 - 2 - -0.8342 Ha
38 - 2 - -0.8197 Ha
39 - 2 - -0.81386 Ha
40 - 2 - -0.77097 Ha
41 - 2 - -0.74825 Ha
42 - 2 - -0.74732 Ha
43 - 2 - -0.72963 Ha
44 - 2 - -0.72832 Ha
45 - 2 - -0.72464 Ha
46 - 2 - -0.72362 Ha
47 - 2 - -0.72183 Ha
48 - 2 - -0.69861 Ha
49 - 2 - -0.68017 Ha
50 - 2 - -0.63012 Ha
51 - 2 - -0.61365 Ha
52 - 2 - -0.59926 Ha
53 - 2 - -0.59607 Ha
54 - 2 - -0.59222 Ha
55 - 2 - -0.58669 Ha
56 - 2 - -0.57943 Ha
57 - 2 - -0.5719 Ha
58 - 2 - -0.55208 Ha
59 - 2 - -0.54158 Ha
60 - 2 - -0.5335 Ha
61 - 2 - -0.50958 Ha
62 - 2 - -0.49355 Ha
63 - 2 - -0.49056 Ha
64 - 2 - -0.48105 Ha
65 - 2 - -0.46811 Ha
66 - 2 - -0.46765 Ha
67 - 2 - -0.46611 Ha
68 - 2 - -0.46157 Ha
69 - 2 - -0.45873 Ha
70 - 2 - -0.44017 Ha
71 - 2 - -0.43934 Ha
72 - 2 - -0.43593 Ha
73 - 2 - -0.43209 Ha
74 - 2 - -0.42895 Ha
75 - 2 - -0.427 Ha
76 - 2 - -0.42619 Ha
77 - 2 - -0.41044 Ha
78 - 2 - -0.40918 Ha
79 - 2 - -0.4045 Ha
80 - 2 - -0.40137 Ha
81 - 2 - -0.38855 Ha
82 - 2 - -0.37728 Ha
83 - 2 - -0.3744 Ha
84 - 2 - -0.37298 Ha
85 - 2 - -0.36815 Ha
86 - 2 - -0.36575 Ha
87 - 2 - -0.36564 Ha
88 - 2 - -0.36277 Ha
89 - 2 - -0.35787 Ha
90 - 2 - -0.34928 Ha
91 - 2 - -0.34083 Ha
92 - 2 - -0.3399 Ha
93 - 2 - -0.33495 Ha
94 - 2 - -0.33258 Ha
95 - 2 - -0.33209 Ha
96 - 2 - -0.33019 Ha
97 - 2 - -0.32654 Ha
98 - 2 - -0.31587 Ha
99 - 2 - -0.3132 Ha
100 - 2 - -0.3092 Ha
101 - 2 - -0.29719 Ha
102 - 2 - -0.29304 Ha
103 - 2 - -0.28961 Ha
104 - 2 - -0.28911 Ha
105 - 2 - -0.28226 Ha
106 - 2 - -0.26975 Ha
107 - 2 - -0.2383 Ha
108 - 2 - -0.23413 Ha
109 - 2 - -0.21991 Ha
110 - 2 - -0.2108 Ha
111 - 2 - -0.19256 Ha
112 - 0 - -0.00066 Ha
113 - 0 - 0.00345 Ha
114 - 0 - 0.01167 Ha
115 - 0 - 0.02886 Ha
116 - 0 - 0.06529 Ha
117 - 0 - 0.07535 Ha
118 - 0 - 0.08194 Ha
119 - 0 - 0.08944 Ha
120 - 0 - 0.09719 Ha
121 - 0 - 0.09796 Ha
122 - 0 - 0.10337 Ha
123 - 0 - 0.11377 Ha
124 - 0 - 0.11868 Ha
125 - 0 - 0.12984 Ha
126 - 0 - 0.13169 Ha
127 - 0 - 0.13547 Ha
128 - 0 - 0.14141 Ha
129 - 0 - 0.1424 Ha
130 - 0 - 0.14588 Ha
131 - 0 - 0.14905 Ha
132 - 0 - 0.15084 Ha
133 - 0 - 0.15981 Ha
134 - 0 - 0.16193 Ha
135 - 0 - 0.16295 Ha
136 - 0 - 0.16403 Ha
137 - 0 - 0.16741 Ha
138 - 0 - 0.16866 Ha
139 - 0 - 0.17109 Ha
140 - 0 - 0.17301 Ha
141 - 0 - 0.17427 Ha
142 - 0 - 0.17735 Ha
143 - 0 - 0.18301 Ha
144 - 0 - 0.18376 Ha
145 - 0 - 0.18638 Ha
146 - 0 - 0.18977 Ha
147 - 0 - 0.19215 Ha
148 - 0 - 0.19332 Ha
149 - 0 - 0.19661 Ha
150 - 0 - 0.19696 Ha
151 - 0 - 0.20223 Ha
152 - 0 - 0.20766 Ha
153 - 0 - 0.21185 Ha
154 - 0 - 0.21342 Ha
155 - 0 - 0.21488 Ha
156 - 0 - 0.2286 Ha
157 - 0 - 0.23941 Ha
158 - 0 - 0.24363 Ha
159 - 0 - 0.24817 Ha
160 - 0 - 0.25196 Ha
161 - 0 - 0.25421 Ha
162 - 0 - 0.2591 Ha
163 - 0 - 0.26076 Ha
164 - 0 - 0.26405 Ha
165 - 0 - 0.274 Ha
166 - 0 - 0.2776 Ha
167 - 0 - 0.288 Ha
168 - 0 - 0.29041 Ha
169 - 0 - 0.2972 Ha
170 - 0 - 0.29801 Ha
171 - 0 - 0.30771 Ha
172 - 0 - 0.30925 Ha
173 - 0 - 0.31663 Ha
174 - 0 - 0.32483 Ha
175 - 0 - 0.33449 Ha
176 - 0 - 0.34613 Ha
177 - 0 - 0.37143 Ha
178 - 0 - 0.3779 Ha
179 - 0 - 0.38606 Ha
180 - 0 - 0.39609 Ha
181 - 0 - 0.40564 Ha
182 - 0 - 0.43206 Ha
183 - 0 - 0.4527 Ha
184 - 0 - 0.47152 Ha
185 - 0 - 0.4791 Ha
186 - 0 - 0.49054 Ha
187 - 0 - 0.50146 Ha
188 - 0 - 0.50552 Ha
189 - 0 - 0.51363 Ha
190 - 0 - 0.51666 Ha
191 - 0 - 0.52798 Ha
192 - 0 - 0.53115 Ha
193 - 0 - 0.53699 Ha
194 - 0 - 0.54029 Ha
195 - 0 - 0.54491 Ha
196 - 0 - 0.54539 Ha
197 - 0 - 0.55017 Ha
198 - 0 - 0.55564 Ha
199 - 0 - 0.56106 Ha
200 - 0 - 0.56568 Ha
201 - 0 - 0.57061 Ha
202 - 0 - 0.57606 Ha
203 - 0 - 0.57785 Ha
204 - 0 - 0.57907 Ha
205 - 0 - 0.58301 Ha
206 - 0 - 0.58988 Ha
207 - 0 - 0.59203 Ha
208 - 0 - 0.60022 Ha
209 - 0 - 0.60678 Ha
210 - 0 - 0.60767 Ha
211 - 0 - 0.61085 Ha
212 - 0 - 0.61302 Ha
213 - 0 - 0.61806 Ha
214 - 0 - 0.62306 Ha
215 - 0 - 0.62531 Ha
216 - 0 - 0.63026 Ha
217 - 0 - 0.637 Ha
218 - 0 - 0.6391 Ha
219 - 0 - 0.64787 Ha
220 - 0 - 0.64895 Ha
221 - 0 - 0.65384 Ha
222 - 0 - 0.66024 Ha
223 - 0 - 0.66216 Ha
224 - 0 - 0.66675 Ha
225 - 0 - 0.67265 Ha
226 - 0 - 0.68328 Ha
227 - 0 - 0.69619 Ha
228 - 0 - 0.71 Ha
229 - 0 - 0.71047 Ha
230 - 0 - 0.71464 Ha
231 - 0 - 0.71601 Ha
232 - 0 - 0.72186 Ha
233 - 0 - 0.72705 Ha
234 - 0 - 0.73521 Ha
235 - 0 - 0.7491 Ha
236 - 0 - 0.75288 Ha
237 - 0 - 0.75477 Ha
238 - 0 - 0.76505 Ha
239 - 0 - 0.77326 Ha
240 - 0 - 0.78138 Ha
241 - 0 - 0.79043 Ha
242 - 0 - 0.80181 Ha
243 - 0 - 0.81111 Ha
244 - 0 - 0.81743 Ha
245 - 0 - 0.82477 Ha
246 - 0 - 0.83235 Ha
247 - 0 - 0.83606 Ha
248 - 0 - 0.83698 Ha
249 - 0 - 0.84085 Ha
250 - 0 - 0.84465 Ha
251 - 0 - 0.84789 Ha
252 - 0 - 0.85201 Ha
253 - 0 - 0.8527 Ha
254 - 0 - 0.85417 Ha
255 - 0 - 0.86258 Ha
256 - 0 - 0.86813 Ha
257 - 0 - 0.8692 Ha
258 - 0 - 0.87509 Ha
259 - 0 - 0.88474 Ha
260 - 0 - 0.88777 Ha
261 - 0 - 0.89022 Ha
262 - 0 - 0.8977 Ha
263 - 0 - 0.90106 Ha
264 - 0 - 0.90502 Ha
265 - 0 - 0.90661 Ha
266 - 0 - 0.91193 Ha
267 - 0 - 0.91426 Ha
268 - 0 - 0.92197 Ha
269 - 0 - 0.92578 Ha
270 - 0 - 0.92973 Ha
271 - 0 - 0.93785 Ha
272 - 0 - 0.9387 Ha
273 - 0 - 0.94245 Ha
274 - 0 - 0.94644 Ha
275 - 0 - 0.94998 Ha
276 - 0 - 0.9516 Ha
277 - 0 - 0.95434 Ha
278 - 0 - 0.96393 Ha
279 - 0 - 0.96901 Ha
280 - 0 - 0.97217 Ha
281 - 0 - 0.98001 Ha
282 - 0 - 0.98443 Ha
283 - 0 - 0.99299 Ha
284 - 0 - 1.0013 Ha
285 - 0 - 1.00572 Ha
286 - 0 - 1.00747 Ha
287 - 0 - 1.01062 Ha
288 - 0 - 1.01438 Ha
289 - 0 - 1.02308 Ha
290 - 0 - 1.03466 Ha
291 - 0 - 1.0394 Ha
292 - 0 - 1.04112 Ha
293 - 0 - 1.04448 Ha
294 - 0 - 1.04684 Ha
295 - 0 - 1.06015 Ha
296 - 0 - 1.06762 Ha
297 - 0 - 1.07314 Ha
298 - 0 - 1.08953 Ha
299 - 0 - 1.09252 Ha
300 - 0 - 1.09778 Ha
301 - 0 - 1.10165 Ha
302 - 0 - 1.12371 Ha
303 - 0 - 1.12768 Ha
304 - 0 - 1.14156 Ha
305 - 0 - 1.15221 Ha
306 - 0 - 1.16092 Ha
307 - 0 - 1.18029 Ha
308 - 0 - 1.19479 Ha
309 - 0 - 1.20593 Ha
310 - 0 - 1.21021 Ha
311 - 0 - 1.22126 Ha
312 - 0 - 1.2256 Ha
313 - 0 - 1.24147 Ha
314 - 0 - 1.2519 Ha
315 - 0 - 1.25896 Ha
316 - 0 - 1.276 Ha
317 - 0 - 1.28153 Ha
318 - 0 - 1.29505 Ha
319 - 0 - 1.31014 Ha
320 - 0 - 1.32924 Ha
321 - 0 - 1.32989 Ha
322 - 0 - 1.34037 Ha
323 - 0 - 1.36444 Ha
324 - 0 - 1.39351 Ha
325 - 0 - 1.39596 Ha
326 - 0 - 1.40114 Ha
327 - 0 - 1.40931 Ha
328 - 0 - 1.41336 Ha
329 - 0 - 1.41946 Ha
330 - 0 - 1.43327 Ha
331 - 0 - 1.44556 Ha
332 - 0 - 1.45407 Ha
333 - 0 - 1.46253 Ha
334 - 0 - 1.46393 Ha
335 - 0 - 1.47427 Ha
336 - 0 - 1.48037 Ha
337 - 0 - 1.48764 Ha
338 - 0 - 1.4934 Ha
339 - 0 - 1.50467 Ha
340 - 0 - 1.51283 Ha
341 - 0 - 1.51681 Ha
342 - 0 - 1.53922 Ha
343 - 0 - 1.54602 Ha
344 - 0 - 1.56057 Ha
345 - 0 - 1.57889 Ha
346 - 0 - 1.59123 Ha
347 - 0 - 1.60244 Ha
348 - 0 - 1.61283 Ha
349 - 0 - 1.63438 Ha
350 - 0 - 1.65612 Ha
351 - 0 - 1.68527 Ha
352 - 0 - 1.7039 Ha
353 - 0 - 1.71063 Ha
354 - 0 - 1.72155 Ha
355 - 0 - 1.72753 Ha
356 - 0 - 1.74155 Ha
357 - 0 - 1.74815 Ha
358 - 0 - 1.75763 Ha
359 - 0 - 1.76253 Ha
360 - 0 - 1.77127 Ha
361 - 0 - 1.79199 Ha
362 - 0 - 1.79898 Ha
363 - 0 - 1.80406 Ha
364 - 0 - 1.81454 Ha
365 - 0 - 1.82869 Ha
366 - 0 - 1.84316 Ha
367 - 0 - 1.85183 Ha
368 - 0 - 1.87796 Ha
369 - 0 - 1.88635 Ha
370 - 0 - 1.89407 Ha
371 - 0 - 1.89923 Ha
372 - 0 - 1.90698 Ha
373 - 0 - 1.91215 Ha
374 - 0 - 1.92824 Ha
375 - 0 - 1.92896 Ha
376 - 0 - 1.93782 Ha
377 - 0 - 1.94061 Ha
378 - 0 - 1.9473 Ha
379 - 0 - 1.94917 Ha
380 - 0 - 1.9548 Ha
381 - 0 - 1.95708 Ha
382 - 0 - 1.96184 Ha
383 - 0 - 1.96399 Ha
384 - 0 - 1.97159 Ha
385 - 0 - 1.9947 Ha
386 - 0 - 2.00724 Ha
387 - 0 - 2.0096 Ha
388 - 0 - 2.01424 Ha
389 - 0 - 2.02138 Ha
390 - 0 - 2.02245 Ha
391 - 0 - 2.02904 Ha
392 - 0 - 2.03714 Ha
393 - 0 - 2.05312 Ha
394 - 0 - 2.06565 Ha
395 - 0 - 2.07311 Ha
396 - 0 - 2.08014 Ha
397 - 0 - 2.09022 Ha
398 - 0 - 2.0917 Ha
399 - 0 - 2.09927 Ha
400 - 0 - 2.1069 Ha
401 - 0 - 2.12251 Ha
402 - 0 - 2.12793 Ha
403 - 0 - 2.13169 Ha
404 - 0 - 2.13778 Ha
405 - 0 - 2.14077 Ha
406 - 0 - 2.15505 Ha
407 - 0 - 2.16402 Ha
408 - 0 - 2.16902 Ha
409 - 0 - 2.17226 Ha
410 - 0 - 2.18199 Ha
411 - 0 - 2.18985 Ha
412 - 0 - 2.21055 Ha
413 - 0 - 2.2228 Ha
414 - 0 - 2.23839 Ha
415 - 0 - 2.24517 Ha
416 - 0 - 2.25761 Ha
417 - 0 - 2.26372 Ha
418 - 0 - 2.27377 Ha
419 - 0 - 2.27684 Ha
420 - 0 - 2.27963 Ha
421 - 0 - 2.29727 Ha
422 - 0 - 2.30071 Ha
423 - 0 - 2.32315 Ha
424 - 0 - 2.32725 Ha
425 - 0 - 2.36312 Ha
426 - 0 - 2.36417 Ha
427 - 0 - 2.37331 Ha
428 - 0 - 2.37735 Ha
429 - 0 - 2.37989 Ha
430 - 0 - 2.38237 Ha
431 - 0 - 2.38937 Ha
432 - 0 - 2.39322 Ha
433 - 0 - 2.39865 Ha
434 - 0 - 2.40166 Ha
435 - 0 - 2.40809 Ha
436 - 0 - 2.4105 Ha
437 - 0 - 2.41262 Ha
438 - 0 - 2.41678 Ha
439 - 0 - 2.42238 Ha
440 - 0 - 2.4267 Ha
441 - 0 - 2.44801 Ha
442 - 0 - 2.46682 Ha
443 - 0 - 2.50478 Ha
444 - 0 - 2.55808 Ha
445 - 0 - 2.56842 Ha
446 - 0 - 2.5844 Ha
447 - 0 - 2.59543 Ha
448 - 0 - 2.60311 Ha
449 - 0 - 2.61514 Ha
450 - 0 - 2.62021 Ha
451 - 0 - 2.63015 Ha
452 - 0 - 2.64386 Ha
453 - 0 - 2.65084 Ha
454 - 0 - 2.65763 Ha
455 - 0 - 2.67718 Ha
456 - 0 - 2.68232 Ha
457 - 0 - 2.68543 Ha
458 - 0 - 2.69956 Ha
459 - 0 - 2.70194 Ha
460 - 0 - 2.7195 Ha
461 - 0 - 2.72369 Ha
462 - 0 - 2.73578 Ha
463 - 0 - 2.74783 Ha
464 - 0 - 2.75308 Ha
465 - 0 - 2.76633 Ha
466 - 0 - 2.77851 Ha
467 - 0 - 2.79434 Ha
468 - 0 - 2.81528 Ha
469 - 0 - 2.82602 Ha
470 - 0 - 2.83298 Ha
471 - 0 - 2.8495 Ha
472 - 0 - 2.85724 Ha
473 - 0 - 2.91274 Ha
474 - 0 - 3.01578 Ha
475 - 0 - 3.0679 Ha
476 - 0 - 3.09612 Ha
477 - 0 - 3.09972 Ha
478 - 0 - 3.26183 Ha
479 - 0 - 3.37901 Ha
480 - 0 - 3.46248 Ha
481 - 0 - 3.60725 Ha
482 - 0 - 4.06985 Ha
483 - 0 - 4.1021 Ha
484 - 0 - 4.10937 Ha
485 - 0 - 4.13382 Ha
486 - 0 - 4.14952 Ha
487 - 0 - 4.15179 Ha
488 - 0 - 4.16995 Ha
489 - 0 - 4.21856 Ha
490 - 0 - 4.2314 Ha
491 - 0 - 4.26657 Ha
492 - 0 - 4.27324 Ha
493 - 0 - 4.28091 Ha
494 - 0 - 4.30822 Ha
495 - 0 - 4.32692 Ha
496 - 0 - 4.33854 Ha
497 - 0 - 4.37933 Ha
498 - 0 - 4.4078 Ha
499 - 0 - 4.44158 Ha
500 - 0 - 4.49447 Ha
501 - 0 - 4.55855 Ha
502 - 0 - 4.56011 Ha
503 - 0 - 4.57107 Ha
504 - 0 - 4.58712 Ha
505 - 0 - 4.60936 Ha
506 - 0 - 4.62927 Ha
507 - 0 - 4.65237 Ha
508 - 0 - 4.77682 Ha
509 - 0 - 4.90469 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.31510  
2 O -0.51719  
3 C 0.36025  
4 C -0.13507  
5 C 0.34485  
6 C -0.34074  
7 C -0.19945  
8 C -0.33830  
9 H 0.23735  
10 H 0.23606  
11 H 0.23688  
12 O -0.52491  
13 C -0.31481  
14 H 0.22877  
15 H 0.20251  
16 H 0.20166  
17 C -0.02566  
18 C -0.31898  
19 C -0.23438  
20 C -0.23225  
21 C -0.22858  
22 C -0.20342  
23 H 0.23812  
24 H 0.23407  
25 H 0.23351  
26 H 0.22986  
27 P 0.85711  
28 C -0.54890  
29 C -0.46279  
30 C -0.45304  
31 C -0.45884  
32 C -0.45427  
33 C -0.45693  
34 H 0.24605  
35 H 0.21991  
36 H 0.22040  
37 H 0.23650  
38 H 0.22283  
39 H 0.23547  
40 H 0.22381  
41 H 0.23591  
42 H 0.22023  
43 H 0.24191  
44 H 0.26020  
45 C -0.54922  
46 C -0.45695  
47 C -0.46069  
48 C -0.45746  
49 C -0.46050  
50 C -0.46192  
51 H 0.22775  
52 H 0.24667  
53 H 0.23602  
54 H 0.23396  
55 H 0.22022  
56 H 0.23480  
57 H 0.23608  
58 H 0.23495  
59 H 0.23196  
60 H 0.23013  
61 H 0.24006  
62 H 0.20068  
63 H 0.22899  
64 H 0.20384  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1S) 1.999431370 - -10.125167551 Hartree
2 C1 Val(2S) 1.097868281 - -0.272730451 Hartree
3 C1 Ryd(3S) 0.001470954 - 1.158297829 Hartree
4 C1 Ryd(4S) 0.000024717 - 4.193829528 Hartree
5 C1 Val(2p) 1.215722900 - -0.094276040 Hartree
6 C1 Ryd(3p) 0.000886356 - 0.642526930 Hartree
7 C1 Val(2p) 0.860140297 - -0.072451754 Hartree
8 C1 Ryd(3p) 0.002410998 - 0.659270716 Hartree
9 C1 Val(2p) 1.127865953 - -0.087015364 Hartree
10 C1 Ryd(3p) 0.002650053 - 0.629448520 Hartree
11 C1 Ryd(3d) 0.001239160 - 1.903406270 Hartree
12 C1 Ryd(3d) 0.000884616 - 2.042121240 Hartree
13 C1 Ryd(3d) 0.001739148 - 2.145684675 Hartree
14 C1 Ryd(3d) 0.001626334 - 2.164579517 Hartree
15 C1 Ryd(3d) 0.001134644 - 2.044706310 Hartree
16 O2 Cor(1S) 1.999734217 - -18.961344370 Hartree
17 O2 Val(2S) 1.587428220 - -0.850689825 Hartree
18 O2 Ryd(3S) 0.000789403 - 2.311747039 Hartree
19 O2 Ryd(4S) 0.000078831 - 3.512357468 Hartree
20 O2 Val(2p) 1.810788134 - -0.298437331 Hartree
21 O2 Ryd(3p) 0.002266778 - 1.138893158 Hartree
22 O2 Val(2p) 1.360735245 - -0.286399528 Hartree
23 O2 Ryd(3p) 0.000731997 - 1.473998031 Hartree
24 O2 Val(2p) 1.747040095 - -0.308671756 Hartree
25 O2 Ryd(3p) 0.002190737 - 1.239319681 Hartree
26 O2 Ryd(3d) 0.000484196 - 2.182287485 Hartree
27 O2 Ryd(3d) 0.001430174 - 2.061975120 Hartree
28 O2 Ryd(3d) 0.001085938 - 2.550375461 Hartree
29 O2 Ryd(3d) 0.000788763 - 2.435163396 Hartree
30 O2 Ryd(3d) 0.001618123 - 2.071443394 Hartree
31 C3 Cor(1S) 1.998724408 - -10.102525785 Hartree
32 C3 Val(2S) 0.819818436 - -0.115143366 Hartree
33 C3 Ryd(3S) 0.001619524 - 1.230321296 Hartree
34 C3 Ryd(4S) 0.000125344 - 3.949726645 Hartree
35 C3 Val(2p) 0.962894701 - -0.080530108 Hartree
36 C3 Ryd(3p) 0.002116963 - 0.782398819 Hartree
37 C3 Val(2p) 0.831016739 - -0.012412762 Hartree
38 C3 Ryd(3p) 0.005517029 - 1.020041935 Hartree
39 C3 Val(2p) 1.005629465 - -0.037964740 Hartree
40 C3 Ryd(3p) 0.005907445 - 0.947007081 Hartree
41 C3 Ryd(3d) 0.001728920 - 2.081393309 Hartree
42 C3 Ryd(3d) 0.000717672 - 2.275524093 Hartree
43 C3 Ryd(3d) 0.001710988 - 2.396611382 Hartree
44 C3 Ryd(3d) 0.001113773 - 2.360032942 Hartree
45 C3 Ryd(3d) 0.001111504 - 2.237306791 Hartree
46 C4 Cor(1S) 1.998877835 - -10.027858265 Hartree
47 C4 Val(2S) 0.867569540 - -0.114820867 Hartree
48 C4 Ryd(3S) 0.001285158 - 1.243080139 Hartree
49 C4 Ryd(4S) 0.000059517 - 4.370342439 Hartree
50 C4 Val(2p) 1.090952678 - -0.078301140 Hartree
51 C4 Ryd(3p) 0.004528581 - 0.915882452 Hartree
52 C4 Val(2p) 1.085726335 - -0.045911298 Hartree
53 C4 Ryd(3p) 0.004106201 - 0.984986472 Hartree
54 C4 Val(2p) 1.074214083 - -0.041507007 Hartree
55 C4 Ryd(3p) 0.004899911 - 1.184354627 Hartree
56 C4 Ryd(3d) 0.000539247 - 2.086657759 Hartree
57 C4 Ryd(3d) 0.000461637 - 2.323576620 Hartree
58 C4 Ryd(3d) 0.000822255 - 2.386840352 Hartree
59 C4 Ryd(3d) 0.000473873 - 2.423421397 Hartree
60 C4 Ryd(3d) 0.000555007 - 2.315563051 Hartree
61 C5 Cor(1S) 1.998720185 - -10.103631511 Hartree
62 C5 Val(2S) 0.821851397 - -0.118542921 Hartree
63 C5 Ryd(3S) 0.001622191 - 1.216886414 Hartree
64 C5 Ryd(4S) 0.000124861 - 3.948637713 Hartree
65 C5 Val(2p) 0.988529481 - -0.085570723 Hartree
66 C5 Ryd(3p) 0.002023936 - 0.769575215 Hartree
67 C5 Val(2p) 0.859602292 - -0.018423729 Hartree
68 C5 Ryd(3p) 0.005083716 - 1.018553514 Hartree
69 C5 Val(2p) 0.964913689 - -0.037299767 Hartree
70 C5 Ryd(3p) 0.006340111 - 0.957467349 Hartree
71 C5 Ryd(3d) 0.001591708 - 2.093084563 Hartree
72 C5 Ryd(3d) 0.000829993 - 2.275307117 Hartree
73 C5 Ryd(3d) 0.001747573 - 2.369179148 Hartree
74 C5 Ryd(3d) 0.000932533 - 2.353662974 Hartree
75 C5 Ryd(3d) 0.001234658 - 2.248398103 Hartree
76 C6 Cor(1S) 1.999010943 - -10.029083765 Hartree
77 C6 Val(2S) 0.951501384 - -0.154714728 Hartree
78 C6 Ryd(3S) 0.000629674 - 1.242937147 Hartree
79 C6 Ryd(4S) 0.000049043 - 4.026179460 Hartree
80 C6 Val(2p) 1.108058587 - -0.086618009 Hartree
81 C6 Ryd(3p) 0.001716886 - 0.704734973 Hartree
82 C6 Val(2p) 1.178671838 - -0.048161893 Hartree
83 C6 Ryd(3p) 0.003599185 - 1.103141690 Hartree
84 C6 Val(2p) 1.091412505 - -0.049555627 Hartree
85 C6 Ryd(3p) 0.003473102 - 0.818813507 Hartree
86 C6 Ryd(3d) 0.000442314 - 1.975674510 Hartree
87 C6 Ryd(3d) 0.000477953 - 2.262860619 Hartree
88 C6 Ryd(3d) 0.000510485 - 2.341453963 Hartree
89 C6 Ryd(3d) 0.000595203 - 2.238661392 Hartree
90 C6 Ryd(3d) 0.000592509 - 2.209726809 Hartree
91 C7 Cor(1S) 1.999114869 - -10.039127670 Hartree
92 C7 Val(2S) 0.951278639 - -0.154116703 Hartree
93 C7 Ryd(3S) 0.000710079 - 1.336800111 Hartree
94 C7 Ryd(4S) 0.000036727 - 3.916569595 Hartree
95 C7 Val(2p) 1.028256001 - -0.082098218 Hartree
96 C7 Ryd(3p) 0.001626524 - 0.742073807 Hartree
97 C7 Val(2p) 1.057596221 - -0.022694290 Hartree
98 C7 Ryd(3p) 0.004735722 - 0.712710726 Hartree
99 C7 Val(2p) 1.148752968 - -0.054820533 Hartree
100 C7 Ryd(3p) 0.004411769 - 1.038008344 Hartree
101 C7 Ryd(3d) 0.000684197 - 2.064951279 Hartree
102 C7 Ryd(3d) 0.000571255 - 2.079179402 Hartree
103 C7 Ryd(3d) 0.000615782 - 2.313642494 Hartree
104 C7 Ryd(3d) 0.000443790 - 2.345784368 Hartree
105 C7 Ryd(3d) 0.000613072 - 2.070807994 Hartree
106 C8 Cor(1S) 1.999011125 - -10.028136937 Hartree
107 C8 Val(2S) 0.951837717 - -0.153737450 Hartree
108 C8 Ryd(3S) 0.000632265 - 1.238373314 Hartree
109 C8 Ryd(4S) 0.000051422 - 4.034186682 Hartree
110 C8 Val(2p) 1.100155321 - -0.084594229 Hartree
111 C8 Ryd(3p) 0.001693548 - 0.691650526 Hartree
112 C8 Val(2p) 1.166997466 - -0.045814057 Hartree
113 C8 Ryd(3p) 0.003625355 - 1.072883849 Hartree
114 C8 Val(2p) 1.108266576 - -0.050064410 Hartree
115 C8 Ryd(3p) 0.003405079 - 0.867211590 Hartree
116 C8 Ryd(3d) 0.000400872 - 2.000364673 Hartree
117 C8 Ryd(3d) 0.000471165 - 2.252496522 Hartree
118 C8 Ryd(3d) 0.000608634 - 2.320175504 Hartree
119 C8 Ryd(3d) 0.000587389 - 2.259054376 Hartree
120 C8 Ryd(3d) 0.000555804 - 2.204347250 Hartree
121 H9 Val(1S) 0.761760407 - 0.095974226 Hartree
122 H9 Ryd(2S) 0.000885747 - 0.638514367 Hartree
123 H10 Val(1S) 0.763116913 - 0.099484206 Hartree
124 H10 Ryd(2S) 0.000827454 - 0.573289527 Hartree
125 H11 Val(1S) 0.762225191 - 0.094378208 Hartree
126 H11 Ryd(2S) 0.000890431 - 0.637248891 Hartree
127 O12 Cor(1S) 1.999736758 - -18.965428358 Hartree
128 O12 Val(2S) 1.589425955 - -0.855787239 Hartree
129 O12 Ryd(3S) 0.000783560 - 2.254574513 Hartree
130 O12 Ryd(4S) 0.000073460 - 3.566081941 Hartree
131 O12 Val(2p) 1.811378067 - -0.303012810 Hartree
132 O12 Ryd(3p) 0.002152333 - 1.175206265 Hartree
133 O12 Val(2p) 1.364283542 - -0.289912745 Hartree
134 O12 Ryd(3p) 0.000698511 - 1.490551125 Hartree
135 O12 Val(2p) 1.748813645 - -0.312465427 Hartree
136 O12 Ryd(3p) 0.002230212 - 1.201358135 Hartree
137 O12 Ryd(3d) 0.000500275 - 2.165627515 Hartree
138 O12 Ryd(3d) 0.001418770 - 2.066439627 Hartree
139 O12 Ryd(3d) 0.001060708 - 2.557233120 Hartree
140 O12 Ryd(3d) 0.000753196 - 2.404180724 Hartree
141 O12 Ryd(3d) 0.001602704 - 2.077415053 Hartree
142 C13 Cor(1S) 1.999433008 - -10.128706521 Hartree
143 C13 Val(2S) 1.097731600 - -0.276368010 Hartree
144 C13 Ryd(3S) 0.001494757 - 1.153857164 Hartree
145 C13 Ryd(4S) 0.000025285 - 4.192749226 Hartree
146 C13 Val(2p) 1.191259808 - -0.095850131 Hartree
147 C13 Ryd(3p) 0.001040955 - 0.611066734 Hartree
148 C13 Val(2p) 0.821528172 - -0.072510081 Hartree
149 C13 Ryd(3p) 0.002481660 - 0.631674488 Hartree
150 C13 Val(2p) 1.190679874 - -0.096190305 Hartree
151 C13 Ryd(3p) 0.002510640 - 0.665136134 Hartree
152 C13 Ryd(3d) 0.001311596 - 1.910104200 Hartree
153 C13 Ryd(3d) 0.000678340 - 2.002514121 Hartree
154 C13 Ryd(3d) 0.001733033 - 2.132659936 Hartree
155 C13 Ryd(3d) 0.001825817 - 2.187704120 Hartree
156 C13 Ryd(3d) 0.001074807 - 2.046704328 Hartree
157 H14 Val(1S) 0.770652743 - 0.079606344 Hartree
158 H14 Ryd(2S) 0.000577576 - 0.601638597 Hartree
159 H15 Val(1S) 0.795607456 - 0.055999537 Hartree
160 H15 Ryd(2S) 0.001881770 - 0.654185190 Hartree
161 H16 Val(1S) 0.796443684 - 0.055753564 Hartree
162 H16 Ryd(2S) 0.001895580 - 0.678003834 Hartree
163 C17 Cor(1S) 1.998948431 - -10.032977570 Hartree
164 C17 Val(2S) 0.863360346 - -0.109879994 Hartree
165 C17 Ryd(3S) 0.001490126 - 1.138566753 Hartree
166 C17 Ryd(4S) 0.000065381 - 4.382388998 Hartree
167 C17 Val(2p) 1.093196697 - -0.036194411 Hartree
168 C17 Ryd(3p) 0.003787028 - 0.999863999 Hartree
169 C17 Val(2p) 0.989124121 - -0.079008233 Hartree
170 C17 Ryd(3p) 0.004599622 - 0.806294466 Hartree
171 C17 Val(2p) 1.060587984 - -0.026083489 Hartree
172 C17 Ryd(3p) 0.007541094 - 1.164941848 Hartree
173 C17 Ryd(3d) 0.000509101 - 1.992194578 Hartree
174 C17 Ryd(3d) 0.000853042 - 2.513108830 Hartree
175 C17 Ryd(3d) 0.000428052 - 2.110764237 Hartree
176 C17 Ryd(3d) 0.000440740 - 2.455248293 Hartree
177 C17 Ryd(3d) 0.000730226 - 2.474799878 Hartree
178 C18 Cor(1S) 1.998870931 - -10.034950555 Hartree
179 C18 Val(2S) 0.968924638 - -0.179038107 Hartree
180 C18 Ryd(3S) 0.002812322 - 1.193733270 Hartree
181 C18 Ryd(4S) 0.000046809 - 4.348400323 Hartree
182 C18 Val(2p) 1.131852486 - -0.068204308 Hartree
183 C18 Ryd(3p) 0.007018417 - 0.986269694 Hartree
184 C18 Val(2p) 1.020726468 - -0.094196202 Hartree
185 C18 Ryd(3p) 0.001689139 - 0.796070819 Hartree
186 C18 Val(2p) 1.175450622 - -0.093992021 Hartree
187 C18 Ryd(3p) 0.008486050 - 1.084607003 Hartree
188 C18 Ryd(3d) 0.000498817 - 1.960410368 Hartree
189 C18 Ryd(3d) 0.000814532 - 2.330294429 Hartree
190 C18 Ryd(3d) 0.000456959 - 1.914992845 Hartree
191 C18 Ryd(3d) 0.000485620 - 2.408562520 Hartree
192 C18 Ryd(3d) 0.000843193 - 2.418185737 Hartree
193 C19 Cor(1S) 1.999014312 - -10.026610018 Hartree
194 C19 Val(2S) 0.946657544 - -0.147264810 Hartree
195 C19 Ryd(3S) 0.001066542 - 1.144884184 Hartree
196 C19 Ryd(4S) 0.000054256 - 4.205461814 Hartree
197 C19 Val(2p) 1.195256758 - -0.043342259 Hartree
198 C19 Ryd(3p) 0.005945682 - 1.149806986 Hartree
199 C19 Val(2p) 1.002552166 - -0.090028678 Hartree
200 C19 Ryd(3p) 0.000883416 - 0.705662835 Hartree
201 C19 Val(2p) 1.075635406 - -0.026775999 Hartree
202 C19 Ryd(3p) 0.004539029 - 0.797380193 Hartree
203 C19 Ryd(3d) 0.000302926 - 1.833023724 Hartree
204 C19 Ryd(3d) 0.000635907 - 2.470383098 Hartree
205 C19 Ryd(3d) 0.000516559 - 1.983364454 Hartree
206 C19 Ryd(3d) 0.000688248 - 2.224069212 Hartree
207 C19 Ryd(3d) 0.000628864 - 2.475501733 Hartree
208 C20 Cor(1S) 1.999073637 - -10.030841595 Hartree
209 C20 Val(2S) 0.958188175 - -0.153443431 Hartree
210 C20 Ryd(3S) 0.000586733 - 1.289574001 Hartree
211 C20 Ryd(4S) 0.000032106 - 3.962630750 Hartree
212 C20 Val(2p) 1.082980644 - -0.024638036 Hartree
213 C20 Ryd(3p) 0.004484515 - 0.771470192 Hartree
214 C20 Val(2p) 1.003673912 - -0.088801634 Hartree
215 C20 Ryd(3p) 0.000719501 - 0.639823869 Hartree
216 C20 Val(2p) 1.174528955 - -0.037734154 Hartree
217 C20 Ryd(3p) 0.005195630 - 1.071274585 Hartree
218 C20 Ryd(3d) 0.000505240 - 1.951811582 Hartree
219 C20 Ryd(3d) 0.000750505 - 2.396966082 Hartree
220 C20 Ryd(3d) 0.000353247 - 1.850526639 Hartree
221 C20 Ryd(3d) 0.000401715 - 2.382840584 Hartree
222 C20 Ryd(3d) 0.000776036 - 2.305454826 Hartree
223 C21 Cor(1S) 1.999080184 - -10.031098706 Hartree
224 C21 Val(2S) 0.959340950 - -0.153931533 Hartree
225 C21 Ryd(3S) 0.000567677 - 1.279165880 Hartree
226 C21 Ryd(4S) 0.000037335 - 3.965167876 Hartree
227 C21 Val(2p) 1.114261628 - -0.029387239 Hartree
228 C21 Ryd(3p) 0.004779350 - 0.874476711 Hartree
229 C21 Val(2p) 0.996952766 - -0.088347391 Hartree
230 C21 Ryd(3p) 0.000758087 - 0.635728859 Hartree
231 C21 Val(2p) 1.145125434 - -0.031955061 Hartree
232 C21 Ryd(3p) 0.004895750 - 0.971034794 Hartree
233 C21 Ryd(3d) 0.000445094 - 1.917880948 Hartree
234 C21 Ryd(3d) 0.000872657 - 2.382378216 Hartree
235 C21 Ryd(3d) 0.000404818 - 1.877720111 Hartree
236 C21 Ryd(3d) 0.000441409 - 2.339173207 Hartree
237 C21 Ryd(3d) 0.000616961 - 2.361171391 Hartree
238 C22 Cor(1S) 1.998999726 - -10.025923224 Hartree
239 C22 Val(2S) 0.950768474 - -0.142310783 Hartree
240 C22 Ryd(3S) 0.000775781 - 1.155047736 Hartree
241 C22 Ryd(4S) 0.000051671 - 4.118704867 Hartree
242 C22 Val(2p) 1.192155024 - -0.039948529 Hartree
243 C22 Ryd(3p) 0.005265847 - 1.138595918 Hartree
244 C22 Val(2p) 0.988772092 - -0.085397071 Hartree
245 C22 Ryd(3p) 0.000658813 - 0.651941104 Hartree
246 C22 Val(2p) 1.059731647 - -0.016888300 Hartree
247 C22 Ryd(3p) 0.003425342 - 0.782373813 Hartree
248 C22 Ryd(3d) 0.000321898 - 1.872732701 Hartree
249 C22 Ryd(3d) 0.000642362 - 2.421201422 Hartree
250 C22 Ryd(3d) 0.000542385 - 1.982598555 Hartree
251 C22 Ryd(3d) 0.000668021 - 2.266856242 Hartree
252 C22 Ryd(3d) 0.000639546 - 2.497281995 Hartree
253 H23 Val(1S) 0.760897695 - 0.107600135 Hartree
254 H23 Ryd(2S) 0.000979173 - 0.583252386 Hartree
255 H24 Val(1S) 0.765020950 - 0.102654775 Hartree
256 H24 Ryd(2S) 0.000904227 - 0.573274490 Hartree
257 H25 Val(1S) 0.765564195 - 0.101974255 Hartree
258 H25 Ryd(2S) 0.000923124 - 0.572859914 Hartree
259 H26 Val(1S) 0.768646470 - 0.107403432 Hartree
260 H26 Ryd(2S) 0.001490234 - 0.711080931 Hartree
261 P27 Cor(1S) 1.999999073 - -76.082719385 Hartree
262 P27 Cor(2S) 1.999047533 - -7.301028352 Hartree
263 P27 Val(3S) 1.427885813 - -0.418709495 Hartree
264 P27 Ryd(4S) 0.003023964 - 1.061234473 Hartree
265 P27 Ryd(5S) 0.000011976 - 3.492434973 Hartree
266 P27 Cor(2p) 1.999848180 - -4.677111626 Hartree
267 P27 Val(3p) 0.770209948 - -0.033492534 Hartree
268 P27 Ryd(4p) 0.003308485 - 0.696465487 Hartree
269 P27 Cor(2p) 1.999847388 - -4.676883724 Hartree
270 P27 Val(3p) 0.766242241 - -0.032211306 Hartree
271 P27 Ryd(4p) 0.003375218 - 0.643242010 Hartree
272 P27 Cor(2p) 1.999862964 - -4.675505534 Hartree
273 P27 Val(3p) 1.142657791 - -0.064752029 Hartree
274 P27 Ryd(4p) 0.004684014 - 0.546503571 Hartree
275 P27 Ryd(3d) 0.004843347 - 1.071498394 Hartree
276 P27 Ryd(3d) 0.005800791 - 1.227967469 Hartree
277 P27 Ryd(3d) 0.002531884 - 0.980901165 Hartree
278 P27 Ryd(3d) 0.005323774 - 1.151206023 Hartree
279 P27 Ryd(3d) 0.004389672 - 1.161409112 Hartree
280 C28 Cor(1S) 1.999206879 - -10.042141442 Hartree
281 C28 Val(2S) 1.054001463 - -0.261584313 Hartree
282 C28 Ryd(3S) 0.002419930 - 1.581558716 Hartree
283 C28 Ryd(4S) 0.000031152 - 4.306537354 Hartree
284 C28 Val(2p) 1.195679930 - -0.079381047 Hartree
285 C28 Ryd(3p) 0.002164993 - 0.887905020 Hartree
286 C28 Val(2p) 1.225084176 - -0.134374441 Hartree
287 C28 Ryd(3p) 0.006193118 - 0.997850806 Hartree
288 C28 Val(2p) 1.056738020 - -0.069291045 Hartree
289 C28 Ryd(3p) 0.003360393 - 0.802472594 Hartree
290 C28 Ryd(3d) 0.000723538 - 2.101654782 Hartree
291 C28 Ryd(3d) 0.000609885 - 2.172984131 Hartree
292 C28 Ryd(3d) 0.000562418 - 2.052790685 Hartree
293 C28 Ryd(3d) 0.001060393 - 2.070977956 Hartree
294 C28 Ryd(3d) 0.001064213 - 2.221146475 Hartree
295 C29 Cor(1S) 1.999279161 - -10.029378933 Hartree
296 C29 Val(2S) 1.024652353 - -0.214070799 Hartree
297 C29 Ryd(3S) 0.001091700 - 1.534330183 Hartree
298 C29 Ryd(4S) 0.000022111 - 4.300217102 Hartree
299 C29 Val(2p) 1.180336381 - -0.061479243 Hartree
300 C29 Ryd(3p) 0.002739882 - 0.777021424 Hartree
301 C29 Val(2p) 1.068679889 - -0.056191452 Hartree
302 C29 Ryd(3p) 0.002134116 - 0.756430344 Hartree
303 C29 Val(2p) 1.176633700 - -0.062448058 Hartree
304 C29 Ryd(3p) 0.003654627 - 0.805059706 Hartree
305 C29 Ryd(3d) 0.000733552 - 2.078265859 Hartree
306 C29 Ryd(3d) 0.000549634 - 2.151083996 Hartree
307 C29 Ryd(3d) 0.000493710 - 2.020015403 Hartree
308 C29 Ryd(3d) 0.000776470 - 2.241382744 Hartree
309 C29 Ryd(3d) 0.001011294 - 2.213010987 Hartree
310 C30 Cor(1S) 1.999327439 - -10.034894190 Hartree
311 C30 Val(2S) 1.032801456 - -0.219119055 Hartree
312 C30 Ryd(3S) 0.000677045 - 1.495851950 Hartree
313 C30 Ryd(4S) 0.000020214 - 4.291870127 Hartree
314 C30 Val(2p) 1.222374134 - -0.065708222 Hartree
315 C30 Ryd(3p) 0.003576338 - 0.857444332 Hartree
316 C30 Val(2p) 1.072285124 - -0.053395582 Hartree
317 C30 Ryd(3p) 0.001590720 - 0.648988609 Hartree
318 C30 Val(2p) 1.114290319 - -0.057880195 Hartree
319 C30 Ryd(3p) 0.002527356 - 0.707130060 Hartree
320 C30 Ryd(3d) 0.000753810 - 2.047203996 Hartree
321 C30 Ryd(3d) 0.000832217 - 2.132966691 Hartree
322 C30 Ryd(3d) 0.000561736 - 2.030667172 Hartree
323 C30 Ryd(3d) 0.000714583 - 2.192000909 Hartree
324 C30 Ryd(3d) 0.000703709 - 2.204379493 Hartree
325 C31 Cor(1S) 1.999326584 - -10.035017722 Hartree
326 C31 Val(2S) 1.033332073 - -0.220467015 Hartree
327 C31 Ryd(3S) 0.000625522 - 1.476238637 Hartree
328 C31 Ryd(4S) 0.000020307 - 4.288033248 Hartree
329 C31 Val(2p) 1.163465379 - -0.061998494 Hartree
330 C31 Ryd(3p) 0.001419644 - 0.686254282 Hartree
331 C31 Val(2p) 1.213446621 - -0.065522654 Hartree
332 C31 Ryd(3p) 0.004259909 - 0.878329456 Hartree
333 C31 Val(2p) 1.037897782 - -0.052935849 Hartree
334 C31 Ryd(3p) 0.001486466 - 0.641177866 Hartree
335 C31 Ryd(3d) 0.000442497 - 2.022582056 Hartree
336 C31 Ryd(3d) 0.000585871 - 2.147122406 Hartree
337 C31 Ryd(3d) 0.000402903 - 2.017929062 Hartree
338 C31 Ryd(3d) 0.001167452 - 2.201011297 Hartree
339 C31 Ryd(3d) 0.000959868 - 2.212314857 Hartree
340 C32 Cor(1S) 1.999326780 - -10.035223291 Hartree
341 C32 Val(2S) 1.032497259 - -0.219711496 Hartree
342 C32 Ryd(3S) 0.000664713 - 1.489305900 Hartree
343 C32 Ryd(4S) 0.000019935 - 4.297650036 Hartree
344 C32 Val(2p) 1.175356383 - -0.063035565 Hartree
345 C32 Ryd(3p) 0.002356265 - 0.764666039 Hartree
346 C32 Val(2p) 1.066411052 - -0.053760577 Hartree
347 C32 Ryd(3p) 0.001517848 - 0.645357007 Hartree
348 C32 Val(2p) 1.168794203 - -0.062440208 Hartree
349 C32 Ryd(3p) 0.003751563 - 0.800874029 Hartree
350 C32 Ryd(3d) 0.000740066 - 2.065999166 Hartree
351 C32 Ryd(3d) 0.000546354 - 2.133997259 Hartree
352 C32 Ryd(3d) 0.000503520 - 2.014904820 Hartree
353 C32 Ryd(3d) 0.000771217 - 2.198520143 Hartree
354 C32 Ryd(3d) 0.001011997 - 2.188587702 Hartree
355 C33 Cor(1S) 1.999291767 - -10.030032400 Hartree
356 C33 Val(2S) 1.025953525 - -0.214409204 Hartree
357 C33 Ryd(3S) 0.000825671 - 1.528143392 Hartree
358 C33 Ryd(4S) 0.000022002 - 4.305164231 Hartree
359 C33 Val(2p) 1.227045309 - -0.064206251 Hartree
360 C33 Ryd(3p) 0.003777363 - 0.866140003 Hartree
361 C33 Val(2p) 1.076887470 - -0.055987893 Hartree
362 C33 Ryd(3p) 0.001974583 - 0.732215582 Hartree
363 C33 Val(2p) 1.115128608 - -0.059191297 Hartree
364 C33 Ryd(3p) 0.002435629 - 0.713058081 Hartree
365 C33 Ryd(3d) 0.000750408 - 2.057059834 Hartree
366 C33 Ryd(3d) 0.000838431 - 2.146330666 Hartree
367 C33 Ryd(3d) 0.000564436 - 2.039250575 Hartree
368 C33 Ryd(3d) 0.000729633 - 2.215490855 Hartree
369 C33 Ryd(3d) 0.000702757 - 2.223420860 Hartree
370 H34 Val(1S) 0.752638961 - 0.116933226 Hartree
371 H34 Ryd(2S) 0.001307586 - 0.696649134 Hartree
372 H35 Val(1S) 0.778364122 - 0.099931349 Hartree
373 H35 Ryd(2S) 0.001725389 - 0.790087457 Hartree
374 H36 Val(1S) 0.777728178 - 0.091799603 Hartree
375 H36 Ryd(2S) 0.001873070 - 0.710610726 Hartree
376 H37 Val(1S) 0.762297580 - 0.104753952 Hartree
377 H37 Ryd(2S) 0.001207253 - 0.659867685 Hartree
378 H38 Val(1S) 0.775313791 - 0.093480880 Hartree
379 H38 Ryd(2S) 0.001859234 - 0.684944017 Hartree
380 H39 Val(1S) 0.763349799 - 0.104207100 Hartree
381 H39 Ryd(2S) 0.001180912 - 0.659022248 Hartree
382 H40 Val(1S) 0.774337969 - 0.095681606 Hartree
383 H40 Ryd(2S) 0.001849397 - 0.689452545 Hartree
384 H41 Val(1S) 0.762827765 - 0.104967646 Hartree
385 H41 Ryd(2S) 0.001265227 - 0.660842375 Hartree
386 H42 Val(1S) 0.777848006 - 0.095854180 Hartree
387 H42 Ryd(2S) 0.001921524 - 0.778168737 Hartree
388 H43 Val(1S) 0.756322360 - 0.114559670 Hartree
389 H43 Ryd(2S) 0.001763412 - 0.768705990 Hartree
390 H44 Val(1S) 0.736140117 - 0.116455770 Hartree
391 H44 Ryd(2S) 0.003662141 - 0.859312079 Hartree
392 C45 Cor(1S) 1.999250670 - -10.045903760 Hartree
393 C45 Val(2S) 1.052856484 - -0.261646906 Hartree
394 C45 Ryd(3S) 0.002565625 - 1.537729394 Hartree
395 C45 Ryd(4S) 0.000021886 - 4.279115639 Hartree
396 C45 Val(2p) 1.174451347 - -0.119263651 Hartree
397 C45 Ryd(3p) 0.003396565 - 0.884752754 Hartree
398 C45 Val(2p) 1.124150660 - -0.090479235 Hartree
399 C45 Ryd(3p) 0.002073292 - 0.860677792 Hartree
400 C45 Val(2p) 1.183239213 - -0.086041955 Hartree
401 C45 Ryd(3p) 0.003273499 - 0.927272840 Hartree
402 C45 Ryd(3d) 0.000715489 - 2.030865544 Hartree
403 C45 Ryd(3d) 0.000936504 - 2.253024224 Hartree
404 C45 Ryd(3d) 0.000850860 - 2.068546641 Hartree
405 C45 Ryd(3d) 0.000762856 - 2.199881313 Hartree
406 C45 Ryd(3d) 0.000673211 - 2.066621307 Hartree
407 C46 Cor(1S) 1.999301040 - -10.034417761 Hartree
408 C46 Val(2S) 1.024100756 - -0.217686649 Hartree
409 C46 Ryd(3S) 0.000771548 - 1.543265353 Hartree
410 C46 Ryd(4S) 0.000020627 - 4.300343479 Hartree
411 C46 Val(2p) 1.142223433 - -0.066259591 Hartree
412 C46 Ryd(3p) 0.002056275 - 0.724783442 Hartree
413 C46 Val(2p) 1.198213519 - -0.065323755 Hartree
414 C46 Ryd(3p) 0.004353176 - 0.877391158 Hartree
415 C46 Val(2p) 1.079581748 - -0.058588848 Hartree
416 C46 Ryd(3p) 0.002701250 - 0.714110219 Hartree
417 C46 Ryd(3d) 0.000437145 - 1.993263277 Hartree
418 C46 Ryd(3d) 0.000950835 - 2.244479689 Hartree
419 C46 Ryd(3d) 0.000650815 - 2.169431041 Hartree
420 C46 Ryd(3d) 0.001011757 - 2.202191941 Hartree
421 C46 Ryd(3d) 0.000573186 - 2.033006014 Hartree
422 C47 Cor(1S) 1.999325695 - -10.030770223 Hartree
423 C47 Val(2S) 1.031310564 - -0.215748484 Hartree
424 C47 Ryd(3S) 0.000681285 - 1.487221902 Hartree
425 C47 Ryd(4S) 0.000021206 - 4.294707168 Hartree
426 C47 Val(2p) 1.237400590 - -0.063359663 Hartree
427 C47 Ryd(3p) 0.003922444 - 0.893195583 Hartree
428 C47 Val(2p) 1.050003706 - -0.050522629 Hartree
429 C47 Ryd(3p) 0.001519365 - 0.652449881 Hartree
430 C47 Val(2p) 1.130991585 - -0.055906187 Hartree
431 C47 Ryd(3p) 0.001969211 - 0.684284447 Hartree
432 C47 Ryd(3d) 0.000485989 - 1.975854384 Hartree
433 C47 Ryd(3d) 0.001222016 - 2.220265557 Hartree
434 C47 Ryd(3d) 0.000652867 - 2.187365147 Hartree
435 C47 Ryd(3d) 0.000852632 - 2.211572308 Hartree
436 C47 Ryd(3d) 0.000328609 - 2.039725785 Hartree
437 C48 Cor(1S) 1.999330271 - -10.031971206 Hartree
438 C48 Val(2S) 1.033186759 - -0.217088666 Hartree
439 C48 Ryd(3S) 0.000634120 - 1.478717478 Hartree
440 C48 Ryd(4S) 0.000020272 - 4.291655481 Hartree
441 C48 Val(2p) 1.144164158 - -0.057170969 Hartree
442 C48 Ryd(3p) 0.001926627 - 0.719288424 Hartree
443 C48 Val(2p) 1.100943694 - -0.054104633 Hartree
444 C48 Ryd(3p) 0.001852587 - 0.672351441 Hartree
445 C48 Val(2p) 1.168205116 - -0.058965518 Hartree
446 C48 Ryd(3p) 0.003631303 - 0.828000542 Hartree
447 C48 Ryd(3d) 0.000578256 - 2.025533777 Hartree
448 C48 Ryd(3d) 0.000783617 - 2.216794764 Hartree
449 C48 Ryd(3d) 0.000933209 - 2.134915856 Hartree
450 C48 Ryd(3d) 0.000748433 - 2.214994381 Hartree
451 C48 Ryd(3d) 0.000518956 - 2.030763849 Hartree
452 C49 Cor(1S) 1.999325857 - -10.029356639 Hartree
453 C49 Val(2S) 1.031200553 - -0.214128054 Hartree
454 C49 Ryd(3S) 0.000715962 - 1.503741066 Hartree
455 C49 Ryd(4S) 0.000021392 - 4.304123146 Hartree
456 C49 Val(2p) 1.151442561 - -0.054860200 Hartree
457 C49 Ryd(3p) 0.001448583 - 0.682726818 Hartree
458 C49 Val(2p) 1.189502497 - -0.059585693 Hartree
459 C49 Ryd(3p) 0.004015633 - 0.855622412 Hartree
460 C49 Val(2p) 1.077260462 - -0.050418410 Hartree
461 C49 Ryd(3p) 0.002028410 - 0.698652559 Hartree
462 C49 Ryd(3d) 0.000344916 - 1.964442087 Hartree
463 C49 Ryd(3d) 0.000920811 - 2.252458755 Hartree
464 C49 Ryd(3d) 0.000673569 - 2.165810373 Hartree
465 C49 Ryd(3d) 0.001070553 - 2.233801022 Hartree
466 C49 Ryd(3d) 0.000531761 - 2.024092598 Hartree
467 C50 Cor(1S) 1.999303847 - -10.031263766 Hartree
468 C50 Val(2S) 1.026518770 - -0.216570861 Hartree
469 C50 Ryd(3S) 0.000782427 - 1.540445316 Hartree
470 C50 Ryd(4S) 0.000021062 - 4.289485034 Hartree
471 C50 Val(2p) 1.242687087 - -0.067212530 Hartree
472 C50 Ryd(3p) 0.005005436 - 0.934415453 Hartree
473 C50 Val(2p) 1.040212622 - -0.054787066 Hartree
474 C50 Ryd(3p) 0.001786941 - 0.670269760 Hartree
475 C50 Val(2p) 1.139651000 - -0.060125082 Hartree
476 C50 Ryd(3p) 0.002342355 - 0.709579606 Hartree
477 C50 Ryd(3d) 0.000500390 - 1.998791726 Hartree
478 C50 Ryd(3d) 0.001260456 - 2.212459855 Hartree
479 C50 Ryd(3d) 0.000612584 - 2.188455306 Hartree
480 C50 Ryd(3d) 0.000874437 - 2.208681153 Hartree
481 C50 Ryd(3d) 0.000359748 - 2.046174338 Hartree
482 H51 Val(1S) 0.770232559 - 0.096509246 Hartree
483 H51 Ryd(2S) 0.002021010 - 0.687458771 Hartree
484 H52 Val(1S) 0.751980532 - 0.120246394 Hartree
485 H52 Ryd(2S) 0.001348284 - 0.753431154 Hartree
486 H53 Val(1S) 0.762271041 - 0.115415904 Hartree
487 H53 Ryd(2S) 0.001710257 - 0.812238355 Hartree
488 H54 Val(1S) 0.764850257 - 0.105981797 Hartree
489 H54 Ryd(2S) 0.001194215 - 0.666233899 Hartree
490 H55 Val(1S) 0.777855082 - 0.095113529 Hartree
491 H55 Ryd(2S) 0.001925723 - 0.685565434 Hartree
492 H56 Val(1S) 0.764016434 - 0.107107147 Hartree
493 H56 Ryd(2S) 0.001180404 - 0.661444923 Hartree
494 H57 Val(1S) 0.762599686 - 0.111942140 Hartree
495 H57 Ryd(2S) 0.001316744 - 0.749881012 Hartree
496 H58 Val(1S) 0.763859327 - 0.105908771 Hartree
497 H58 Ryd(2S) 0.001190398 - 0.664123030 Hartree
498 H59 Val(1S) 0.766670664 - 0.110989966 Hartree
499 H59 Ryd(2S) 0.001367287 - 0.820859370 Hartree
500 H60 Val(1S) 0.767825426 - 0.095310785 Hartree
501 H60 Ryd(2S) 0.002048985 - 0.685980549 Hartree
502 H61 Val(1S) 0.757316985 - 0.108486791 Hartree
503 H61 Ryd(2S) 0.002622960 - 0.808799366 Hartree
504 H62 Val(1S) 0.797439883 - 0.057980841 Hartree
505 H62 Ryd(2S) 0.001881561 - 0.657799131 Hartree
506 H63 Val(1S) 0.770466680 - 0.083412547 Hartree
507 H63 Ryd(2S) 0.000548078 - 0.608120459 Hartree
508 H64 Val(1S) 0.794336606 - 0.060844141 Hartree
509 H64 Ryd(2S) 0.001824431 - 0.670539463 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 BD(1)C1(O2) 1s(21.01%)p3.75(78.73%)d0.01(0.27%) 0.641324056 - -0.056473208 Hartree
2 BD(1)O2(C1) 2s(28.34%)p2.53(71.60%)d0.00(0.06%) 1.359303853 - -0.449799511 Hartree
3 BD(1)C1(H62) 1s(26.44%)p2.78(73.49%)d0.00(0.07%) 1.218668444 - -0.148600023 Hartree
4 BD(1)H62(C1) 62s(100.00%) 0.797421909 - 0.060682226 Hartree
5 BD(1)C1(H63) 1s(26.09%)p2.83(73.84%)d0.00(0.07%) 1.228183268 - -0.139977474 Hartree
6 BD(1)H63(C1) 63s(100.00%) 0.770466063 - 0.083929262 Hartree
7 BD(1)C1(H64) 1s(26.53%)p2.77(73.39%)d0.00(0.07%) 1.221300884 - -0.148677637 Hartree
8 BD(1)H64(C1) 64s(100.00%) 0.794319625 - 0.063490799 Hartree
9 BD(1)O2(C3) 2s(33.36%)p2.00(66.57%)d0.00(0.07%) 1.352340940 - -0.465702028 Hartree
10 BD(1)C3(O2) 3s(24.54%)p3.07(75.25%)d0.01(0.22%) 0.666460936 - -0.029399387 Hartree
11 BD(1)C3(C4) 3s(36.81%)p1.72(63.15%)d0.00(0.04%) 0.982785932 - -0.043401247 Hartree
12 BD(1)C4(C3) 4s(33.94%)p1.95(66.02%)d0.00(0.04%) 1.011113328 - -0.057394291 Hartree
13 BD(1)C3(C8) 3s(38.50%)p1.60(61.46%)d0.00(0.04%) 1.009559356 - -0.062099288 Hartree
14 BD(1)C8(C3) 8s(33.88%)p1.95(66.08%)d0.00(0.05%) 0.996367613 - -0.050893493 Hartree
15 BD(2)C3(C8) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.964748271 - -0.097656837 Hartree
16 BD(2)C8(C3) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.103749990 - -0.098438320 Hartree
17 BD(1)C4(C5) 4s(33.98%)p1.94(65.98%)d0.00(0.04%) 1.009536687 - -0.057139733 Hartree
18 BD(1)C5(C4) 5s(37.04%)p1.70(62.92%)d0.00(0.04%) 0.984753151 - -0.045183230 Hartree
19 BD(2)C4(C5) 4s(0.01%)p99.99(99.95%)d2.56(0.04%) 1.093291180 - -0.089093533 Hartree
20 BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.978637982 - -0.101683918 Hartree
21 BD(1)C4(C17) 4s(32.05%)p2.12(67.92%)d0.00(0.03%) 1.006830298 - -0.068781045 Hartree
22 BD(1)C17(C4) 17s(30.79%)p2.25(69.17%)d0.00(0.04%) 0.989358132 - -0.068196423 Hartree
23 BD(1)C5(C6) 5s(38.51%)p1.60(61.45%)d0.00(0.04%) 1.010433111 - -0.064548796 Hartree
24 BD(1)C6(C5) 6s(33.82%)p1.96(66.14%)d0.00(0.05%) 0.995303606 - -0.052057396 Hartree
25 BD(1)C5(O12) 5s(24.31%)p3.11(75.48%)d0.01(0.22%) 0.665268658 - -0.034798005 Hartree
26 BD(1)O12(C5) 12s(33.15%)p2.01(66.78%)d0.00(0.07%) 1.354075616 - -0.468511764 Hartree
27 BD(1)C6(C7) 6s(35.92%)p1.78(64.05%)d0.00(0.04%) 1.002802980 - -0.039975700 Hartree
28 BD(1)C7(C6) 7s(35.38%)p1.83(64.58%)d0.00(0.04%) 0.987589201 - -0.037588600 Hartree
29 BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.106691295 - -0.099754940 Hartree
30 BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.983643885 - -0.092465338 Hartree
31 BD(1)C6(H11) 6s(30.22%)p2.31(69.73%)d0.00(0.05%) 1.228756398 - -0.130009730 Hartree
32 BD(1)H11(C6) 11s(100.00%) 0.762224150 - 0.095016162 Hartree
33 BD(1)C7(C8) 7s(35.40%)p1.82(64.56%)d0.00(0.04%) 0.988610282 - -0.037790408 Hartree
34 BD(1)C8(C7) 8s(35.88%)p1.79(64.08%)d0.00(0.04%) 1.001911547 - -0.039095152 Hartree
35 BD(1)C7(H10) 7s(29.19%)p2.42(70.76%)d0.00(0.05%) 1.230470068 - -0.127454333 Hartree
36 BD(1)H10(C7) 10s(100.00%) 0.763115730 - 0.100155129 Hartree
37 BD(1)C8(H9) 8s(30.20%)p2.31(69.76%)d0.00(0.05%) 1.229135501 - -0.128698276 Hartree
38 BD(1)H9(C8) 9s(100.00%) 0.761759345 - 0.096618882 Hartree
39 BD(1)O12(C13) 12s(28.36%)p2.52(71.57%)d0.00(0.06%) 1.359676637 - -0.453793510 Hartree
40 BD(1)C13(O12) 13s(21.01%)p3.75(78.72%)d0.01(0.27%) 0.641084086 - -0.060262939 Hartree
41 BD(1)C13(H14) 13s(26.09%)p2.83(73.84%)d0.00(0.07%) 1.227973637 - -0.143535797 Hartree
42 BD(1)H14(C13) 14s(100.00%) 0.770652097 - 0.080134542 Hartree
43 BD(1)C13(H15) 13s(26.48%)p2.77(73.45%)d0.00(0.07%) 1.220291104 - -0.152255084 Hartree
44 BD(1)H15(C13) 15s(100.00%) 0.795589437 - 0.058711354 Hartree
45 BD(1)C13(H16) 13s(26.49%)p2.77(73.43%)d0.00(0.07%) 1.219756276 - -0.152079018 Hartree
46 BD(1)H16(C13) 16s(100.00%) 0.796425738 - 0.058473411 Hartree
47 BD(1)C17(C18) 17s(35.02%)p1.85(64.94%)d0.00(0.03%) 1.010997463 - -0.049601233 Hartree
48 BD(1)C18(C17) 18s(34.89%)p1.86(65.07%)d0.00(0.04%) 0.991313035 - -0.037220289 Hartree
49 BD(2)C17(C18) 17s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.988228927 - -0.077984596 Hartree
50 BD(2)C18(C17) 18s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.020639915 - -0.092045021 Hartree
51 BD(1)C17(C22) 17s(34.17%)p1.93(65.79%)d0.00(0.04%) 1.019810387 - -0.049187628 Hartree
52 BD(1)C22(C17) 22s(35.23%)p1.84(64.73%)d0.00(0.04%) 0.975606623 - -0.024331674 Hartree
53 BD(1)C18(C19) 18s(35.51%)p1.82(64.45%)d0.00(0.04%) 1.010544420 - -0.050422335 Hartree
54 BD(1)C19(C18) 19s(35.28%)p1.83(64.68%)d0.00(0.04%) 0.991332899 - -0.037552712 Hartree
55 BD(1)C18(P27) 18s(29.51%)p2.39(70.45%)d0.00(0.04%) 1.283592641 - -0.239401702 Hartree
56 BD(1)P27(C18) 27s(16.39%)p5.05(82.73%)d0.05(0.88%) 0.707804275 - -0.030836860 Hartree
57 BD(1)C19(C20) 19s(35.50%)p1.82(64.46%)d0.00(0.04%) 1.003557946 - -0.040999650 Hartree
58 BD(1)C20(C19) 20s(35.29%)p1.83(64.68%)d0.00(0.04%) 0.992416160 - -0.032991198 Hartree
59 BD(2)C19(C20) 19s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.000686933 - -0.090761621 Hartree
60 BD(2)C20(C19) 20s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.003023959 - -0.089844764 Hartree
61 BD(1)C19(H26) 19s(29.19%)p2.42(70.76%)d0.00(0.06%) 1.228567236 - -0.120358248 Hartree
62 BD(1)H26(C19) 26s(100.00%) 0.768641665 - 0.108781253 Hartree
63 BD(1)C20(C21) 20s(35.15%)p1.84(64.81%)d0.00(0.04%) 0.998507866 - -0.038546822 Hartree
64 BD(1)C21(C20) 21s(35.16%)p1.84(64.80%)d0.00(0.04%) 0.997996154 - -0.037582377 Hartree
65 BD(1)C20(H25) 20s(29.53%)p2.38(70.42%)d0.00(0.05%) 1.229962476 - -0.125121425 Hartree
66 BD(1)H25(C20) 25s(100.00%) 0.765562490 - 0.102771549 Hartree
67 BD(1)C21(C22) 21s(35.23%)p1.84(64.73%)d0.00(0.04%) 0.995283688 - -0.033554526 Hartree
68 BD(1)C22(C21) 22s(35.41%)p1.82(64.55%)d0.00(0.04%) 0.999114966 - -0.036653123 Hartree
69 BD(2)C21(C22) 21s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.996939116 - -0.089401667 Hartree
70 BD(2)C22(C21) 22s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.987611916 - -0.085293698 Hartree
71 BD(1)C21(H24) 21s(29.57%)p2.38(70.37%)d0.00(0.05%) 1.230078805 - -0.124965712 Hartree
72 BD(1)H24(C21) 24s(100.00%) 0.765019339 - 0.103431485 Hartree
73 BD(1)C22(H23) 22s(29.31%)p2.41(70.63%)d0.00(0.05%) 1.232771017 - -0.121222770 Hartree
74 BD(1)H23(C22) 23s(100.00%) 0.760895853 - 0.108422366 Hartree
75 BD(1)P27(C28) 27s(16.12%)p5.16(83.12%)d0.05(0.76%) 0.736703152 - -0.045671218 Hartree
76 BD(1)C28(P27) 28s(23.13%)p3.32(76.82%)d0.00(0.05%) 1.252889672 - -0.222738556 Hartree
77 BD(1)P27(C45) 27s(15.89%)p5.25(83.34%)d0.05(0.77%) 0.742741971 - -0.048927665 Hartree
78 BD(1)C45(P27) 45s(23.07%)p3.33(76.88%)d0.00(0.05%) 1.260329419 - -0.229472628 Hartree
79 BD(1)C28(C29) 28s(27.81%)p2.59(72.15%)d0.00(0.04%) 1.017197653 - -0.096377176 Hartree
80 BD(1)C29(C28) 29s(26.81%)p2.73(73.15%)d0.00(0.04%) 0.992573586 - -0.080281319 Hartree
81 BD(1)C28(C33) 28s(27.04%)p2.70(72.92%)d0.00(0.04%) 1.014384698 - -0.095474437 Hartree
82 BD(1)C33(C28) 33s(26.83%)p2.73(73.13%)d0.00(0.04%) 0.987385786 - -0.081695574 Hartree
83 BD(1)C28(H44) 28s(22.07%)p3.53(77.85%)d0.00(0.08%) 1.254144013 - -0.115655033 Hartree
84 BD(1)H44(C28) 44s(100.00%) 0.736113258 - 0.120160215 Hartree
85 BD(1)C29(C30) 29s(26.95%)p2.71(73.01%)d0.00(0.04%) 1.003362436 - -0.082908226 Hartree
86 BD(1)C30(C29) 30s(26.88%)p2.72(73.08%)d0.00(0.04%) 0.994081371 - -0.080061085 Hartree
87 BD(1)C29(H42) 29s(22.54%)p3.43(77.39%)d0.00(0.07%) 1.220445176 - -0.108393911 Hartree
88 BD(1)H42(C29) 42s(100.00%) 0.777840211 - 0.097710180 Hartree
89 BD(1)C29(H43) 29s(23.67%)p3.22(76.26%)d0.00(0.07%) 1.238005838 - -0.107085147 Hartree
90 BD(1)H43(C29) 43s(100.00%) 0.756317662 - 0.116042257 Hartree
91 BD(1)C30(C31) 30s(26.96%)p2.71(73.00%)d0.00(0.04%) 0.999377979 - -0.083012072 Hartree
92 BD(1)C31(C30) 31s(26.94%)p2.71(73.02%)d0.00(0.04%) 1.001118891 - -0.083229733 Hartree
93 BD(1)C30(H40) 30s(22.61%)p3.42(77.32%)d0.00(0.07%) 1.222905080 - -0.109488199 Hartree
94 BD(1)H40(C30) 40s(100.00%) 0.774330427 - 0.097492722 Hartree
95 BD(1)C30(H41) 30s(23.49%)p3.25(76.44%)d0.00(0.07%) 1.230051711 - -0.108217758 Hartree
96 BD(1)H41(C30) 41s(100.00%) 0.762825757 - 0.105913454 Hartree
97 BD(1)C31(C32) 31s(26.91%)p2.71(73.05%)d0.00(0.04%) 1.000189374 - -0.083200808 Hartree
98 BD(1)C32(C31) 32s(26.98%)p2.70(72.98%)d0.00(0.04%) 1.000484727 - -0.083719841 Hartree
99 BD(1)C31(H38) 31s(22.56%)p3.43(77.37%)d0.00(0.07%) 1.221756272 - -0.110193418 Hartree
100 BD(1)H38(C31) 38s(100.00%) 0.775306171 - 0.095299719 Hartree
101 BD(1)C31(H39) 31s(23.54%)p3.24(76.39%)d0.00(0.07%) 1.229710438 - -0.108966445 Hartree
102 BD(1)H39(C31) 39s(100.00%) 0.763348187 - 0.105054845 Hartree
103 BD(1)C32(C33) 32s(26.97%)p2.71(72.99%)d0.00(0.04%) 0.997221564 - -0.081014224 Hartree
104 BD(1)C33(C32) 33s(26.94%)p2.71(73.02%)d0.00(0.04%) 1.001849333 - -0.082787988 Hartree
105 BD(1)C32(H36) 32s(22.50%)p3.44(77.43%)d0.00(0.07%) 1.219636988 - -0.109969842 Hartree
106 BD(1)H36(C32) 36s(100.00%) 0.777720365 - 0.093642039 Hartree
107 BD(1)C32(H37) 32s(23.49%)p3.25(76.44%)d0.00(0.07%) 1.230375898 - -0.108953734 Hartree
108 BD(1)H37(C32) 37s(100.00%) 0.762295858 - 0.105630351 Hartree
109 BD(1)C33(H34) 33s(23.62%)p3.23(76.31%)d0.00(0.07%) 1.240646584 - -0.107524272 Hartree
110 BD(1)H34(C33) 34s(100.00%) 0.752636217 - 0.118052502 Hartree
111 BD(1)C33(H35) 33s(22.57%)p3.43(77.36%)d0.00(0.07%) 1.219325149 - -0.106595163 Hartree
112 BD(1)H35(C33) 35s(100.00%) 0.778357494 - 0.101630940 Hartree
113 BD(1)C45(C46) 45s(26.67%)p2.75(73.29%)d0.00(0.04%) 1.016918673 - -0.098884121 Hartree
114 BD(1)C46(C45) 46s(26.73%)p2.74(73.23%)d0.00(0.04%) 0.983567380 - -0.086095311 Hartree
115 BD(1)C45(C50) 45s(26.62%)p2.76(73.34%)d0.00(0.04%) 1.020171792 - -0.099989991 Hartree
116 BD(1)C50(C45) 50s(26.58%)p2.76(73.38%)d0.00(0.04%) 0.980280745 - -0.083703751 Hartree
117 BD(1)C45(H61) 45s(23.62%)p3.23(76.31%)d0.00(0.07%) 1.243525941 - -0.116762659 Hartree
118 BD(1)H61(C45) 61s(100.00%) 0.757296285 - 0.111627838 Hartree
119 BD(1)C46(C47) 46s(27.02%)p2.70(72.94%)d0.00(0.04%) 1.008850932 - -0.087399497 Hartree
120 BD(1)C47(C46) 47s(26.60%)p2.76(73.36%)d0.00(0.04%) 0.993003404 - -0.078493212 Hartree
121 BD(1)C46(H59) 46s(23.80%)p3.20(76.13%)d0.00(0.07%) 1.228945516 - -0.107080365 Hartree
122 BD(1)H59(C46) 59s(100.00%) 0.766667885 - 0.112122316 Hartree
123 BD(1)C46(H60) 46s(22.40%)p3.46(77.53%)d0.00(0.07%) 1.227559529 - -0.111996236 Hartree
124 BD(1)H60(C46) 60s(100.00%) 0.767816221 - 0.097316006 Hartree
125 BD(1)C47(C48) 47s(26.88%)p2.72(73.08%)d0.00(0.04%) 1.000363775 - -0.080072952 Hartree
126 BD(1)C48(C47) 48s(26.91%)p2.71(73.04%)d0.00(0.04%) 0.999490287 - -0.079833426 Hartree
127 BD(1)C47(H57) 47s(23.08%)p3.33(76.85%)d0.00(0.07%) 1.232476345 - -0.106258852 Hartree
128 BD(1)H57(C47) 57s(100.00%) 0.762595104 - 0.113382158 Hartree
129 BD(1)C47(H58) 47s(23.39%)p3.27(76.54%)d0.00(0.07%) 1.228496617 - -0.105316097 Hartree
130 BD(1)H58(C47) 58s(100.00%) 0.763857825 - 0.106726438 Hartree
131 BD(1)C48(C49) 48s(26.99%)p2.70(72.97%)d0.00(0.04%) 1.001821704 - -0.079829364 Hartree
132 BD(1)C49(C48) 49s(26.88%)p2.72(73.08%)d0.00(0.04%) 0.998485229 - -0.078576750 Hartree
133 BD(1)C48(H55) 48s(22.50%)p3.44(77.43%)d0.00(0.07%) 1.220412370 - -0.106769642 Hartree
134 BD(1)H55(C48) 55s(100.00%) 0.777846949 - 0.096983875 Hartree
135 BD(1)C48(H56) 48s(23.54%)p3.25(76.39%)d0.00(0.07%) 1.229414038 - -0.105606282 Hartree
136 BD(1)H56(C48) 56s(100.00%) 0.764014864 - 0.107942831 Hartree
137 BD(1)C49(C50) 49s(26.63%)p2.75(73.33%)d0.00(0.04%) 0.995347056 - -0.077417557 Hartree
138 BD(1)C50(C49) 50s(26.95%)p2.71(73.01%)d0.00(0.04%) 1.005997839 - -0.083744023 Hartree
139 BD(1)C49(H53) 49s(23.11%)p3.32(76.82%)d0.00(0.07%) 1.232892384 - -0.103810795 Hartree
140 BD(1)H53(C49) 53s(100.00%) 0.762265740 - 0.116990688 Hartree
141 BD(1)C49(H54) 49s(23.33%)p3.28(76.61%)d0.00(0.07%) 1.227324683 - -0.103807613 Hartree
142 BD(1)H54(C49) 54s(100.00%) 0.764848809 - 0.106784243 Hartree
143 BD(1)C50(H51) 50s(22.44%)p3.45(77.49%)d0.00(0.07%) 1.225059358 - -0.108901434 Hartree
144 BD(1)H51(C50) 51s(100.00%) 0.770223851 - 0.098454533 Hartree
145 BD(1)C50(H52) 50s(23.98%)p3.17(75.95%)d0.00(0.07%) 1.242569659 - -0.106847790 Hartree
146 BD(1)H52(C50) 52s(100.00%) 0.751977538 - 0.121427777 Hartree
147 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999427567 - -10.125040543 Hartree
148 CR(1)O2 s(100.00%) 1.999734155 - -18.961917819 Hartree
149 CR(1)C3 s(100.00%) 1.998727898 - -10.102875700 Hartree
150 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998876602 - -10.028142544 Hartree
151 CR(1)C5 s(100.00%) 1.998723506 - -10.103988125 Hartree
152 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999012612 - -10.029624010 Hartree
153 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999119487 - -10.039328740 Hartree
154 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999012832 - -10.028677454 Hartree
155 CR(1)O12 s(100.00%) 1.999736701 - -18.965990965 Hartree
156 CR(1)C13 s(100.00%)p0.00(0.00%) 1.999429170 - -10.128578823 Hartree
157 CR(1)C17 s(100.00%)p0.00(0.00%) 1.998946603 - -10.033324974 Hartree
158 CR(1)C18 s(100.00%) 1.998871102 - -10.035169073 Hartree
159 CR(1)C19 s(100.00%)p0.00(0.00%) 1.999017501 - -10.027088705 Hartree
160 CR(1)C20 s(100.00%)p0.00(0.00%) 1.999077256 - -10.031215021 Hartree
161 CR(1)C21 s(100.00%)p0.00(0.00%) 1.999083679 - -10.031458158 Hartree
162 CR(1)C22 s(100.00%)p0.00(0.00%) 1.999004064 - -10.026244449 Hartree
163 CR(1)P27 s(100.00%) 1.999999073 - -76.082718160 Hartree
164 CR(2)P27 s(100.00%)p0.00(0.00%) 1.999046177 - -7.300478830 Hartree
165 CR(3)P27 s(0.00%)p1.00(100.00%) 1.999847693 - -4.677073979 Hartree
166 CR(4)P27 s(0.00%)p1.00(100.00%) 1.999847491 - -4.676840938 Hartree
167 CR(5)P27 s(0.00%)p1.00(100.00%) 1.999863806 - -4.675456843 Hartree
168 CR(1)C28 s(100.00%)p0.00(0.00%) 1.999202180 - -10.041856100 Hartree
169 CR(1)C29 s(100.00%)p0.00(0.00%) 1.999279650 - -10.029321773 Hartree
170 CR(1)C30 s(100.00%)p0.00(0.00%) 1.999327539 - -10.034693870 Hartree
171 CR(1)C31 s(100.00%)p0.00(0.00%) 1.999326758 - -10.034855947 Hartree
172 CR(1)C32 s(100.00%)p0.00(0.00%) 1.999326908 - -10.035034379 Hartree
173 CR(1)C33 s(100.00%)p0.00(0.00%) 1.999292237 - -10.029925078 Hartree
174 CR(1)C45 s(100.00%)p0.00(0.00%) 1.999249770 - -10.045727770 Hartree
175 CR(1)C46 s(100.00%)p0.00(0.00%) 1.999301170 - -10.034295176 Hartree
176 CR(1)C47 s(100.00%)p0.00(0.00%) 1.999325809 - -10.030633405 Hartree
177 CR(1)C48 s(100.00%)p0.00(0.00%) 1.999330436 - -10.031800483 Hartree
178 CR(1)C49 s(100.00%)p0.00(0.00%) 1.999325933 - -10.029216506 Hartree
179 CR(1)C50 s(100.00%)p0.00(0.00%) 1.999304014 - -10.031150878 Hartree
180 LP(1)O2 s(38.27%)p1.61(61.67%)d0.00(0.06%) 1.961857102 - -0.529980618 Hartree
181 LP(2)O2 s(0.00%)p1.00(99.91%)d0.00(0.09%) 1.837868875 - -0.295625798 Hartree
182 LP(1)O12 s(38.44%)p1.60(61.51%)d0.00(0.06%) 1.961590404 - -0.535292231 Hartree
183 LP(2)O12 s(0.03%)p99.99(99.88%)d3.31(0.09%) 1.843864188 - -0.300369330 Hartree
184 LP(1)P27 s(51.69%)p0.93(48.30%)d0.00(0.01%) 1.940502564 - -0.358901529 Hartree
185 RY*(1)C1 s(20.51%)p2.43(49.88%)d1.44(29.61%) 0.002333110 - 1.170228620 Hartree
186 RY*(2)C1 s(0.73%)p99.99(91.27%)d10.98(8.00%) 0.001644189 - 0.823689451 Hartree
187 RY*(3)C1 s(0.04%)p91.44(4.05%)d99.99(95.91%) 0.001509119 - 1.950480508 Hartree
188 RY*(4)C1 s(9.29%)p2.54(23.61%)d7.22(67.10%) 0.000385265 - 1.689678122 Hartree
189 RY*(5)C1 s(0.04%)p99.99(95.64%)d99.99(4.32%) 0.000273710 - 0.628870447 Hartree
190 RY*(6)C1 s(14.07%)p0.31(4.33%)d5.80(81.60%) 0.000032831 - 1.975717444 Hartree
191 RY*(7)C1 s(0.02%)p99.99(3.28%)d99.99(96.70%) 0.000002552 - 1.976637010 Hartree
192 RY*(8)C1 s(57.72%)p0.45(25.89%)d0.28(16.39%) 0.000004020 - 1.148257320 Hartree
193 RY*(9)C1 s(0.05%)p35.21(1.64%)d99.99(98.31%) 0.000004806 - 2.090020241 Hartree
194 RY*(10)C1 s(97.47%)p0.01(0.95%)d0.02(1.58%) 0.000001961 - 4.097420098 Hartree
195 RY*(1)O2 s(20.78%)p3.33(69.14%)d0.48(10.08%) 0.002565876 - 1.221557425 Hartree
196 RY*(2)O2 s(0.02%)p99.99(97.12%)d99.99(2.86%) 0.002314790 - 1.106273608 Hartree
197 RY*(3)O2 s(9.15%)p8.24(75.41%)d1.69(15.44%) 0.000560956 - 1.820566161 Hartree
198 RY*(4)O2 s(3.17%)p0.24(0.75%)d30.27(96.07%) 0.000254401 - 2.020706501 Hartree
199 RY*(5)O2 s(66.62%)p0.29(19.38%)d0.21(14.00%) 0.000185986 - 2.213948031 Hartree
200 RY*(6)O2 s(45.20%)p0.36(16.42%)d0.85(38.38%) 0.000088371 - 3.019629128 Hartree
201 RY*(7)O2 s(43.84%)p0.23(10.10%)d1.05(46.06%) 0.000052297 - 2.950774085 Hartree
202 RY*(8)O2 s(5.80%)p0.23(1.36%)d16.01(92.84%) 0.000018137 - 2.107919180 Hartree
203 RY*(9)O2 s(2.45%)p2.40(5.86%)d37.47(91.69%) 0.000021617 - 2.444122047 Hartree
204 RY*(10)O2 s(2.99%)p1.57(4.71%)d30.85(92.30%) 0.000023497 - 2.069547032 Hartree
205 RY*(1)C3 s(2.08%)p46.00(95.50%)d1.17(2.42%) 0.007151414 - 1.046314152 Hartree
206 RY*(2)C3 s(0.16%)p99.99(87.18%)d80.68(12.66%) 0.004401589 - 1.240599983 Hartree
207 RY*(3)C3 s(0.05%)p1.87(0.10%)d99.99(99.85%) 0.002222747 - 1.978897819 Hartree
208 RY*(4)C3 s(60.01%)p0.03(1.81%)d0.64(38.18%) 0.001646878 - 1.788559197 Hartree
209 RY*(5)C3 s(0.01%)p20.72(0.22%)d99.99(99.77%) 0.000899490 - 1.947085385 Hartree
210 RY*(6)C3 s(0.49%)p99.99(98.42%)d2.22(1.09%) 0.000517459 - 0.716819654 Hartree
211 RY*(7)C3 s(33.96%)p0.18(6.21%)d1.76(59.82%) 0.000298250 - 1.933920625 Hartree
212 RY*(8)C3 s(6.15%)p1.52(9.37%)d13.73(84.47%) 0.000221899 - 2.267530571 Hartree
213 RY*(9)C3 s(79.98%)p0.01(0.93%)d0.24(19.09%) 0.000089418 - 3.802009244 Hartree
214 RY*(10)C3 s(17.25%)p0.03(0.45%)d4.77(82.30%) 0.000021373 - 2.545483360 Hartree
215 RY*(1)C4 s(1.21%)p79.12(96.09%)d2.22(2.70%) 0.005346941 - 1.322317890 Hartree
216 RY*(2)C4 s(0.10%)p99.99(95.67%)d41.91(4.23%) 0.004177808 - 0.918078415 Hartree
217 RY*(3)C4 s(0.02%)p99.99(99.27%)d33.39(0.71%) 0.003608382 - 0.972730974 Hartree
218 RY*(4)C4 s(96.47%)p0.01(1.41%)d0.02(2.12%) 0.001009759 - 1.304418688 Hartree
219 RY*(5)C4 s(0.53%)p0.42(0.22%)d99.99(99.25%) 0.000527229 - 2.143418875 Hartree
220 RY*(6)C4 s(0.29%)p1.17(0.34%)d99.99(99.38%) 0.000473673 - 2.280216099 Hartree
221 RY*(7)C4 s(0.45%)p8.53(3.79%)d99.99(95.76%) 0.000124896 - 2.098068086 Hartree
222 RY*(8)C4 s(35.22%)p0.07(2.37%)d1.77(62.41%) 0.000070947 - 3.058032578 Hartree
223 RY*(9)C4 s(8.91%)p0.04(0.38%)d10.18(90.71%) 0.000047557 - 2.540417525 Hartree
224 RY*(10)C4 s(56.83%)p0.01(0.60%)d0.75(42.58%) 0.000036570 - 3.589158748 Hartree
225 RY*(1)C5 s(2.08%)p46.00(95.64%)d1.10(2.28%) 0.007063118 - 1.049662013 Hartree
226 RY*(2)C5 s(0.17%)p99.99(87.15%)d74.50(12.68%) 0.004422116 - 1.235817067 Hartree
227 RY*(3)C5 s(0.15%)p1.32(0.20%)d99.99(99.65%) 0.002106753 - 1.976592991 Hartree
228 RY*(4)C5 s(60.93%)p0.03(1.65%)d0.61(37.42%) 0.001662624 - 1.768369510 Hartree
229 RY*(5)C5 s(0.10%)p0.86(0.09%)d99.99(99.81%) 0.000942855 - 1.947474929 Hartree
230 RY*(6)C5 s(0.09%)p99.99(99.39%)d6.09(0.53%) 0.000511008 - 0.697224491 Hartree
231 RY*(7)C5 s(32.00%)p0.20(6.24%)d1.93(61.76%) 0.000296779 - 1.960663624 Hartree
232 RY*(8)C5 s(7.69%)p1.16(8.95%)d10.85(83.37%) 0.000219131 - 2.253644912 Hartree
233 RY*(9)C5 s(82.03%)p0.01(0.67%)d0.21(17.30%) 0.000088781 - 3.835121357 Hartree
234 RY*(10)C5 s(14.89%)p0.01(0.22%)d5.70(84.88%) 0.000018753 - 2.512914638 Hartree
235 RY*(1)C6 s(0.05%)p99.99(92.34%)d99.99(7.61%) 0.003455233 - 1.301735135 Hartree
236 RY*(2)C6 s(0.50%)p99.99(98.08%)d2.81(1.41%) 0.002726674 - 0.837692612 Hartree
237 RY*(3)C6 s(0.01%)p1.00(88.50%)d0.13(11.49%) 0.000947288 - 0.774596054 Hartree
238 RY*(4)C6 s(0.04%)p99.99(7.03%)d99.99(92.93%) 0.000517767 - 1.867556468 Hartree
239 RY*(5)C6 s(91.10%)p0.01(1.06%)d0.09(7.84%) 0.000344850 - 1.245113381 Hartree
240 RY*(6)C6 s(31.96%)p0.04(1.32%)d2.09(66.72%) 0.000053059 - 2.955864269 Hartree
241 RY*(7)C6 s(15.52%)p0.16(2.55%)d5.28(81.93%) 0.000060396 - 2.609771312 Hartree
242 RY*(8)C6 s(25.99%)p0.18(4.72%)d2.67(69.30%) 0.000030786 - 2.520218258 Hartree
243 RY*(9)C6 s(5.34%)p0.82(4.40%)d16.92(90.26%) 0.000027845 - 1.949303122 Hartree
244 RY*(10)C6 s(29.54%)p0.00(0.11%)d2.38(70.35%) 0.000010821 - 2.845621213 Hartree
245 RY*(1)C7 s(0.66%)p99.99(92.41%)d10.47(6.93%) 0.004967151 - 1.292562001 Hartree
246 RY*(2)C7 s(0.00%)p1.00(98.99%)d0.01(1.01%) 0.003192862 - 0.719155744 Hartree
247 RY*(3)C7 s(0.00%)p1.00(1.03%)d95.66(98.96%) 0.000895079 - 1.948711207 Hartree
248 RY*(4)C7 s(0.06%)p99.99(88.91%)d99.99(11.03%) 0.000454815 - 0.737369417 Hartree
249 RY*(5)C7 s(98.55%)p0.00(0.34%)d0.01(1.11%) 0.000327102 - 1.252565905 Hartree
250 RY*(6)C7 s(0.01%)p1.00(1.05%)d93.85(98.94%) 0.000099010 - 2.384516957 Hartree
251 RY*(7)C7 s(54.00%)p0.01(0.36%)d0.85(45.64%) 0.000044400 - 3.355565141 Hartree
252 RY*(8)C7 s(12.78%)p0.34(4.39%)d6.48(82.84%) 0.000008339 - 2.290802267 Hartree
253 RY*(9)C7 s(32.79%)p0.13(4.32%)d1.92(62.88%) 0.000014138 - 2.684147099 Hartree
254 RY*(10)C7 s(1.18%)p7.06(8.33%)d76.65(90.49%) 0.000011794 - 1.936902386 Hartree
255 RY*(1)C8 s(0.05%)p99.99(92.40%)d99.99(7.54%) 0.003476949 - 1.301711630 Hartree
256 RY*(2)C8 s(0.47%)p99.99(98.11%)d3.01(1.42%) 0.002700308 - 0.842213044 Hartree
257 RY*(3)C8 s(0.00%)p1.00(94.25%)d0.06(5.75%) 0.000877076 - 0.698213978 Hartree
258 RY*(4)C8 s(0.04%)p34.45(1.54%)d99.99(98.41%) 0.000534700 - 1.946101933 Hartree
259 RY*(5)C8 s(90.72%)p0.01(1.01%)d0.09(8.27%) 0.000349319 - 1.247414268 Hartree
260 RY*(6)C8 s(5.66%)p0.23(1.33%)d16.45(93.02%) 0.000064824 - 2.332036302 Hartree
261 RY*(7)C8 s(70.95%)p0.00(0.25%)d0.41(28.80%) 0.000039873 - 3.682453373 Hartree
262 RY*(8)C8 s(3.68%)p1.87(6.89%)d24.32(89.43%) 0.000039974 - 2.249364326 Hartree
263 RY*(9)C8 s(0.06%)p66.23(4.22%)d99.99(95.71%) 0.000027965 - 1.796422286 Hartree
264 RY*(10)C8 s(28.41%)p0.00(0.11%)d2.52(71.48%) 0.000011265 - 2.828268758 Hartree
265 RY*(1)H9 s(100.00%) 0.000886808 - 0.637869711 Hartree
266 RY*(1)H10 s(100.00%) 0.000828637 - 0.572618604 Hartree
267 RY*(1)H11 s(100.00%) 0.000891471 - 0.636610937 Hartree
268 RY*(1)O12 s(20.18%)p3.45(69.69%)d0.50(10.13%) 0.002513444 - 1.219436746 Hartree
269 RY*(2)O12 s(0.63%)p99.99(96.19%)d5.04(3.18%) 0.002261920 - 1.135994677 Hartree
270 RY*(3)O12 s(9.23%)p8.15(75.20%)d1.69(15.57%) 0.000550976 - 1.814381894 Hartree
271 RY*(4)O12 s(0.01%)p2.89(0.03%)d99.99(99.96%) 0.000255066 - 2.012276114 Hartree
272 RY*(5)O12 s(69.54%)p0.28(19.60%)d0.16(10.86%) 0.000188567 - 2.170099803 Hartree
273 RY*(6)O12 s(38.12%)p0.50(19.05%)d1.12(42.84%) 0.000084601 - 2.890723011 Hartree
274 RY*(7)O12 s(49.12%)p0.18(8.77%)d0.86(42.11%) 0.000050927 - 3.081049687 Hartree
275 RY*(8)O12 s(5.63%)p0.24(1.37%)d16.52(93.00%) 0.000016092 - 2.111603638 Hartree
276 RY*(9)O12 s(1.24%)p4.61(5.72%)d74.95(93.04%) 0.000020832 - 2.370950366 Hartree
277 RY*(10)O12 s(6.33%)p0.73(4.63%)d14.08(89.04%) 0.000025727 - 2.149503302 Hartree
278 RY*(1)C13 s(20.74%)p2.44(50.67%)d1.38(28.59%) 0.002355899 - 1.144839822 Hartree
279 RY*(2)C13 s(0.53%)p99.99(85.82%)d25.70(13.65%) 0.001691641 - 0.898093150 Hartree
280 RY*(3)C13 s(0.12%)p76.16(8.87%)d99.99(91.01%) 0.001491307 - 1.888226079 Hartree
281 RY*(4)C13 s(8.48%)p3.18(26.98%)d7.61(64.54%) 0.000393489 - 1.645665883 Hartree
282 RY*(5)C13 s(0.76%)p99.99(92.76%)d8.59(6.49%) 0.000293846 - 0.658239600 Hartree
283 RY*(6)C13 s(14.90%)p0.31(4.66%)d5.40(80.44%) 0.000033918 - 1.958417869 Hartree
284 RY*(7)C13 s(5.28%)p0.74(3.91%)d17.20(90.81%) 0.000003724 - 1.901428872 Hartree
285 RY*(8)C13 s(50.38%)p0.46(23.22%)d0.52(26.39%) 0.000004760 - 1.245895277 Hartree
286 RY*(9)C13 s(1.31%)p2.06(2.70%)d73.21(95.99%) 0.000004358 - 2.063525897 Hartree
287 RY*(10)C13 s(97.43%)p0.01(0.96%)d0.02(1.61%) 0.000002138 - 4.096924616 Hartree
288 RY*(1)H14 s(100.00%) 0.000578222 - 0.601110398 Hartree
289 RY*(1)H15 s(100.00%) 0.001899789 - 0.651473373 Hartree
290 RY*(1)H16 s(100.00%) 0.001913526 - 0.675283987 Hartree
291 RY*(1)C17 s(0.20%)p99.99(95.31%)d21.94(4.48%) 0.007852590 - 1.313075594 Hartree
292 RY*(2)C17 s(0.01%)p1.00(98.28%)d0.02(1.71%) 0.004681745 - 0.834497615 Hartree
293 RY*(3)C17 s(1.00%)p95.91(95.61%)d3.40(3.39%) 0.003094254 - 1.014520696 Hartree
294 RY*(4)C17 s(97.94%)p0.01(1.42%)d0.01(0.64%) 0.001233102 - 1.151013791 Hartree
295 RY*(5)C17 s(0.13%)p0.93(0.12%)d99.99(99.76%) 0.000640805 - 1.958569662 Hartree
296 RY*(6)C17 s(0.06%)p54.84(3.38%)d99.99(96.55%) 0.000485256 - 2.410536526 Hartree
297 RY*(7)C17 s(0.01%)p1.00(1.61%)d61.13(98.38%) 0.000150066 - 2.119264097 Hartree
298 RY*(8)C17 s(99.95%)p0.00(0.01%)d0.00(0.04%) 0.000062676 - 4.381630355 Hartree
299 RY*(9)C17 s(0.20%)p1.44(0.28%)d99.99(99.52%) 0.000057339 - 2.420400004 Hartree
300 RY*(10)C17 s(0.52%)p7.85(4.09%)d99.99(95.39%) 0.000062646 - 2.428814698 Hartree
301 RY*(1)C18 s(1.66%)p55.63(92.47%)d3.53(5.87%) 0.006711400 - 1.252374931 Hartree
302 RY*(2)C18 s(2.41%)p40.33(97.39%)d0.08(0.19%) 0.003354348 - 0.892499992 Hartree
303 RY*(3)C18 s(48.45%)p0.95(45.91%)d0.12(5.64%) 0.001727091 - 1.107499220 Hartree
304 RY*(4)C18 s(38.41%)p1.32(50.89%)d0.28(10.70%) 0.000959668 - 1.069246544 Hartree
305 RY*(5)C18 s(0.60%)p3.05(1.82%)d99.99(97.58%) 0.000630361 - 1.948210810 Hartree
306 RY*(6)C18 s(7.48%)p0.27(2.05%)d12.09(90.47%) 0.000306743 - 2.315851035 Hartree
307 RY*(7)C18 s(1.05%)p3.00(3.16%)d90.81(95.78%) 0.000168242 - 1.918265380 Hartree
308 RY*(8)C18 s(11.91%)p0.45(5.42%)d6.94(82.67%) 0.000099956 - 2.378911449 Hartree
309 RY*(9)C18 s(30.80%)p0.02(0.53%)d2.23(68.68%) 0.000042882 - 3.019047113 Hartree
310 RY*(10)C18 s(57.31%)p0.01(0.43%)d0.74(42.26%) 0.000015201 - 3.523497760 Hartree
311 RY*(1)C19 s(0.02%)p99.99(93.63%)d99.99(6.34%) 0.005769458 - 1.283264099 Hartree
312 RY*(2)C19 s(2.36%)p40.43(95.34%)d0.98(2.30%) 0.003218597 - 0.849606137 Hartree
313 RY*(3)C19 s(11.92%)p5.84(69.60%)d1.55(18.48%) 0.000803824 - 0.979236499 Hartree
314 RY*(4)C19 s(58.96%)p0.03(1.96%)d0.66(39.09%) 0.000638541 - 1.439887225 Hartree
315 RY*(5)C19 s(24.77%)p1.10(27.22%)d1.94(48.01%) 0.000545828 - 1.400857445 Hartree
316 RY*(6)C19 s(0.92%)p2.31(2.14%)d99.99(96.94%) 0.000099159 - 2.403168144 Hartree
317 RY*(7)C19 s(60.63%)p0.01(0.70%)d0.64(38.66%) 0.000052228 - 3.425871487 Hartree
318 RY*(8)C19 s(1.68%)p2.10(3.54%)d56.31(94.78%) 0.000048079 - 2.059373148 Hartree
319 RY*(9)C19 s(38.19%)p0.03(1.06%)d1.59(60.76%) 0.000015313 - 2.979578796 Hartree
320 RY*(10)C19 s(0.57%)p8.61(4.94%)d99.99(94.48%) 0.000024072 - 2.151434426 Hartree
321 RY*(1)C20 s(0.34%)p99.99(92.15%)d22.09(7.51%) 0.004907257 - 1.289829893 Hartree
322 RY*(2)C20 s(0.23%)p99.99(98.37%)d6.20(1.40%) 0.002785982 - 0.719579851 Hartree
323 RY*(3)C20 s(0.06%)p58.03(3.73%)d99.99(96.20%) 0.000640527 - 1.914413283 Hartree
324 RY*(4)C20 s(0.07%)p99.99(86.85%)d99.99(13.08%) 0.000490311 - 0.772897320 Hartree
325 RY*(5)C20 s(97.16%)p0.00(0.28%)d0.03(2.55%) 0.000257848 - 1.192565762 Hartree
326 RY*(6)C20 s(0.09%)p16.48(1.46%)d99.99(98.45%) 0.000109913 - 2.382570206 Hartree
327 RY*(7)C20 s(52.95%)p0.00(0.18%)d0.89(46.87%) 0.000045653 - 3.376038476 Hartree
328 RY*(8)C20 s(4.04%)p1.53(6.16%)d22.21(89.79%) 0.000013496 - 2.199704619 Hartree
329 RY*(9)C20 s(44.88%)p0.03(1.51%)d1.19(53.60%) 0.000010513 - 3.015601388 Hartree
330 RY*(10)C20 s(0.21%)p45.61(9.43%)d99.99(90.36%) 0.000001335 - 1.741432692 Hartree
331 RY*(1)C21 s(0.28%)p99.99(92.01%)d27.11(7.70%) 0.004660890 - 1.292598192 Hartree
332 RY*(2)C21 s(0.22%)p99.99(98.33%)d6.77(1.46%) 0.002937030 - 0.720198672 Hartree
333 RY*(3)C21 s(0.08%)p99.99(11.10%)d99.99(88.82%) 0.000634819 - 1.810686432 Hartree
334 RY*(4)C21 s(0.27%)p99.99(80.37%)d70.62(19.36%) 0.000515399 - 0.861761046 Hartree
335 RY*(5)C21 s(96.95%)p0.01(0.59%)d0.03(2.46%) 0.000277379 - 1.148743040 Hartree
336 RY*(6)C21 s(0.48%)p2.99(1.44%)d99.99(98.08%) 0.000101755 - 2.388400883 Hartree
337 RY*(7)C21 s(55.10%)p0.01(0.36%)d0.81(44.54%) 0.000045952 - 3.435375819 Hartree
338 RY*(8)C21 s(6.25%)p1.22(7.63%)d13.78(86.13%) 0.000014904 - 2.184744268 Hartree
339 RY*(9)C21 s(40.38%)p0.00(0.03%)d1.48(59.59%) 0.000008766 - 3.001444952 Hartree
340 RY*(10)C21 s(0.02%)p99.99(8.27%)d99.99(91.71%) 0.000001765 - 1.742187201 Hartree
341 RY*(1)C22 s(0.02%)p99.99(93.02%)d99.99(6.96%) 0.004866639 - 1.286175632 Hartree
342 RY*(2)C22 s(0.67%)p99.99(96.96%)d3.52(2.37%) 0.002480175 - 0.805401022 Hartree
343 RY*(3)C22 s(1.20%)p18.13(21.78%)d64.08(77.01%) 0.000660846 - 1.673347154 Hartree
344 RY*(4)C22 s(0.05%)p99.99(72.28%)d99.99(27.67%) 0.000607155 - 0.998740592 Hartree
345 RY*(5)C22 s(91.16%)p0.02(1.76%)d0.08(7.08%) 0.000481318 - 1.142203399 Hartree
346 RY*(6)C22 s(5.40%)p0.34(1.85%)d17.16(92.75%) 0.000110859 - 2.327077372 Hartree
347 RY*(7)C22 s(57.36%)p0.01(0.60%)d0.73(42.04%) 0.000047871 - 3.430798180 Hartree
348 RY*(8)C22 s(5.77%)p1.07(6.17%)d15.27(88.07%) 0.000032166 - 2.389447170 Hartree
349 RY*(9)C22 s(38.25%)p0.00(0.06%)d1.61(61.69%) 0.000010083 - 2.982358867 Hartree
350 RY*(10)C22 s(0.16%)p35.18(5.64%)d99.99(94.19%) 0.000012931 - 1.835062772 Hartree
351 RY*(1)H23 s(100.00%) 0.000981015 - 0.582430154 Hartree
352 RY*(1)H24 s(100.00%) 0.000905838 - 0.572497780 Hartree
353 RY*(1)H25 s(100.00%) 0.000924829 - 0.572062620 Hartree
354 RY*(1)H26 s(100.00%) 0.001495039 - 0.709703110 Hartree
355 RY*(1)P27 s(13.75%)p2.72(37.45%)d3.55(48.80%) 0.004311583 - 0.715882071 Hartree
356 RY*(2)P27 s(4.08%)p8.02(32.69%)d15.51(63.23%) 0.003770836 - 0.896220950 Hartree
357 RY*(3)P27 s(0.62%)p39.93(24.73%)d99.99(74.65%) 0.002483816 - 1.024830805 Hartree
358 RY*(4)P27 s(33.96%)p1.79(60.69%)d0.16(5.35%) 0.001815886 - 0.864368505 Hartree
359 RY*(5)P27 s(1.68%)p31.60(53.03%)d26.98(45.29%) 0.001237832 - 0.874566093 Hartree
360 RY*(6)P27 s(33.26%)p0.66(22.05%)d1.34(44.69%) 0.001088817 - 1.145357682 Hartree
361 RY*(7)P27 s(9.75%)p2.44(23.81%)d6.81(66.44%) 0.000906280 - 0.934232543 Hartree
362 RY*(8)P27 s(0.77%)p25.14(19.32%)d99.99(79.91%) 0.000630121 - 1.077235590 Hartree
363 RY*(9)P27 s(2.92%)p9.82(28.65%)d23.45(68.43%) 0.000288520 - 0.958733577 Hartree
364 RY*(10)P27 s(99.12%)p0.00(0.09%)d0.01(0.79%) 0.000004164 - 3.475926898 Hartree
365 RY*(1)C28 s(1.91%)p46.40(88.62%)d4.96(9.47%) 0.004379320 - 1.166709442 Hartree
366 RY*(2)C28 s(15.90%)p4.65(73.89%)d0.64(10.20%) 0.002454446 - 1.242433179 Hartree
367 RY*(3)C28 s(1.15%)p82.88(95.20%)d3.18(3.65%) 0.002111876 - 0.842093888 Hartree
368 RY*(4)C28 s(71.42%)p0.23(16.34%)d0.17(12.24%) 0.001214177 - 1.559410393 Hartree
369 RY*(5)C28 s(6.34%)p0.69(4.40%)d14.08(89.26%) 0.000265474 - 2.038953965 Hartree
370 RY*(6)C28 s(2.59%)p2.82(7.30%)d34.80(90.11%) 0.000266066 - 1.947497973 Hartree
371 RY*(7)C28 s(0.28%)p7.66(2.15%)d99.99(97.57%) 0.000193685 - 2.065564706 Hartree
372 RY*(8)C28 s(0.38%)p18.92(7.21%)d99.99(92.41%) 0.000091682 - 1.949808070 Hartree
373 RY*(9)C28 s(4.92%)p0.93(4.57%)d18.40(90.51%) 0.000096923 - 2.253579265 Hartree
374 RY*(10)C28 s(95.05%)p0.01(0.58%)d0.05(4.38%) 0.000008634 - 4.115156653 Hartree
375 RY*(1)C29 s(1.12%)p81.75(91.48%)d6.61(7.40%) 0.004439778 - 1.105026391 Hartree
376 RY*(2)C29 s(14.02%)p5.44(76.30%)d0.69(9.68%) 0.002474570 - 1.021663881 Hartree
377 RY*(3)C29 s(0.05%)p99.99(81.80%)d99.99(18.16%) 0.001147229 - 0.943710119 Hartree
378 RY*(4)C29 s(79.59%)p0.21(16.75%)d0.05(3.66%) 0.000603082 - 1.466864932 Hartree
379 RY*(5)C29 s(1.17%)p0.33(0.39%)d83.80(98.44%) 0.000236680 - 1.920358403 Hartree
380 RY*(6)C29 s(7.51%)p2.47(18.58%)d9.84(73.91%) 0.000107580 - 1.959295559 Hartree
381 RY*(7)C29 s(0.43%)p12.98(5.62%)d99.99(93.95%) 0.000077064 - 2.214211554 Hartree
382 RY*(8)C29 s(94.94%)p0.01(1.12%)d0.04(3.95%) 0.000006622 - 4.109532510 Hartree
383 RY*(9)C29 s(0.10%)p3.45(0.34%)d99.99(99.56%) 0.000013819 - 2.074682818 Hartree
384 RY*(10)C29 s(1.10%)p7.11(7.81%)d83.04(91.10%) 0.000015470 - 2.045893475 Hartree
385 RY*(1)C30 s(3.43%)p25.93(88.89%)d2.24(7.68%) 0.004092907 - 1.127135338 Hartree
386 RY*(2)C30 s(1.29%)p55.60(71.61%)d21.04(27.10%) 0.001394930 - 1.076095924 Hartree
387 RY*(3)C30 s(0.12%)p99.99(93.11%)d56.85(6.77%) 0.000993237 - 0.751218814 Hartree
388 RY*(4)C30 s(86.80%)p0.05(4.45%)d0.10(8.75%) 0.000387478 - 1.605382769 Hartree
389 RY*(5)C30 s(0.07%)p19.31(1.30%)d99.99(98.63%) 0.000246949 - 1.887676779 Hartree
390 RY*(6)C30 s(0.09%)p63.10(5.40%)d99.99(94.51%) 0.000098388 - 2.186904193 Hartree
391 RY*(7)C30 s(15.17%)p1.42(21.55%)d4.17(63.28%) 0.000052051 - 2.110540734 Hartree
392 RY*(8)C30 s(6.09%)p1.31(8.00%)d14.10(85.91%) 0.000015502 - 1.919540939 Hartree
393 RY*(9)C30 s(0.62%)p3.75(2.32%)d99.99(97.07%) 0.000008965 - 2.073974433 Hartree
394 RY*(10)C30 s(86.38%)p0.04(3.55%)d0.12(10.07%) 0.000002114 - 3.854509156 Hartree
395 RY*(1)C31 s(3.22%)p27.36(88.18%)d2.67(8.59%) 0.003721749 - 1.138874909 Hartree
396 RY*(2)C31 s(1.47%)p47.36(69.59%)d19.69(28.94%) 0.001327097 - 1.100032906 Hartree
397 RY*(3)C31 s(0.00%)p1.00(92.51%)d0.08(7.49%) 0.000918716 - 0.759914748 Hartree
398 RY*(4)C31 s(88.22%)p0.05(4.28%)d0.09(7.50%) 0.000353379 - 1.592460071 Hartree
399 RY*(5)C31 s(0.01%)p1.00(1.63%)d60.50(98.37%) 0.000243033 - 1.877846241 Hartree
400 RY*(6)C31 s(0.01%)p99.99(5.93%)d99.99(94.05%) 0.000096527 - 2.175141697 Hartree
401 RY*(7)C31 s(14.24%)p1.63(23.26%)d4.39(62.50%) 0.000052340 - 2.070835965 Hartree
402 RY*(8)C31 s(3.28%)p1.57(5.15%)d27.94(91.57%) 0.000017025 - 1.944615418 Hartree
403 RY*(9)C31 s(2.80%)p2.06(5.78%)d32.63(91.42%) 0.000005555 - 2.078465399 Hartree
404 RY*(10)C31 s(86.80%)p0.04(3.86%)d0.11(9.34%) 0.000001726 - 3.817310431 Hartree
405 RY*(1)C32 s(3.24%)p27.44(88.85%)d2.44(7.91%) 0.004045446 - 1.128587763 Hartree
406 RY*(2)C32 s(1.03%)p69.66(71.57%)d26.67(27.40%) 0.001385760 - 1.077557579 Hartree
407 RY*(3)C32 s(0.12%)p99.99(92.96%)d58.95(6.92%) 0.000974263 - 0.754345647 Hartree
408 RY*(4)C32 s(87.34%)p0.05(4.27%)d0.10(8.40%) 0.000394180 - 1.590084507 Hartree
409 RY*(5)C32 s(0.01%)p1.00(1.18%)d83.44(98.81%) 0.000251832 - 1.888040525 Hartree
410 RY*(6)C32 s(0.01%)p1.00(5.80%)d16.24(94.19%) 0.000098393 - 2.179140784 Hartree
411 RY*(7)C32 s(16.02%)p1.33(21.28%)d3.91(62.70%) 0.000052162 - 2.133478438 Hartree
412 RY*(8)C32 s(6.75%)p1.50(10.10%)d12.31(83.15%) 0.000007376 - 1.932301728 Hartree
413 RY*(9)C32 s(85.02%)p0.04(3.60%)d0.13(11.38%) 0.000002168 - 3.838111730 Hartree
414 RY*(10)C32 s(0.53%)p1.03(0.54%)d99.99(98.93%) 0.000011490 - 2.062734283 Hartree
415 RY*(1)C33 s(0.98%)p93.05(91.49%)d7.66(7.53%) 0.004300395 - 1.100412305 Hartree
416 RY*(2)C33 s(5.23%)p15.56(81.39%)d2.56(13.38%) 0.002123541 - 0.977099406 Hartree
417 RY*(3)C33 s(0.06%)p99.99(84.27%)d99.99(15.67%) 0.001038494 - 0.925137127 Hartree
418 RY*(4)C33 s(90.15%)p0.08(6.78%)d0.03(3.07%) 0.000507286 - 1.537099682 Hartree
419 RY*(5)C33 s(1.49%)p0.17(0.25%)d65.80(98.26%) 0.000242100 - 1.918369227 Hartree
420 RY*(6)C33 s(0.53%)p9.83(5.23%)d99.99(94.24%) 0.000104598 - 2.212115565 Hartree
421 RY*(7)C33 s(6.93%)p3.07(21.29%)d10.35(71.77%) 0.000080681 - 1.967845950 Hartree
422 RY*(8)C33 s(4.06%)p0.99(4.00%)d22.65(91.94%) 0.000018733 - 2.093363726 Hartree
423 RY*(9)C33 s(0.33%)p11.41(3.76%)d99.99(95.91%) 0.000007498 - 2.096782826 Hartree
424 RY*(10)C33 s(90.26%)p0.02(1.73%)d0.09(8.01%) 0.000005181 - 3.982749295 Hartree
425 RY*(1)H34 s(100.00%) 0.001310330 - 0.695529858 Hartree
426 RY*(1)H35 s(100.00%) 0.001732018 - 0.788387867 Hartree
427 RY*(1)H36 s(100.00%) 0.001880883 - 0.708768290 Hartree
428 RY*(1)H37 s(100.00%) 0.001208975 - 0.658991285 Hartree
429 RY*(1)H38 s(100.00%) 0.001866855 - 0.683125178 Hartree
430 RY*(1)H39 s(100.00%) 0.001182524 - 0.658174503 Hartree
431 RY*(1)H40 s(100.00%) 0.001856939 - 0.687641429 Hartree
432 RY*(1)H41 s(100.00%) 0.001267234 - 0.659896567 Hartree
433 RY*(1)H42 s(100.00%) 0.001929318 - 0.776312736 Hartree
434 RY*(1)H43 s(100.00%) 0.001768110 - 0.767223404 Hartree
435 RY*(1)H44 s(100.00%) 0.003689000 - 0.855607634 Hartree
436 RY*(1)C45 s(13.54%)p5.65(76.47%)d0.74(9.99%) 0.003308032 - 1.181948977 Hartree
437 RY*(2)C45 s(17.85%)p4.03(71.87%)d0.58(10.28%) 0.002224128 - 1.191730493 Hartree
438 RY*(3)C45 s(0.21%)p99.99(97.98%)d8.64(1.81%) 0.001623872 - 0.902205614 Hartree
439 RY*(4)C45 s(51.48%)p0.45(22.92%)d0.50(25.60%) 0.000896661 - 1.528055605 Hartree
440 RY*(5)C45 s(0.09%)p1.43(0.13%)d99.99(99.77%) 0.000332069 - 1.951040707 Hartree
441 RY*(6)C45 s(0.61%)p22.12(13.44%)d99.99(85.95%) 0.000228337 - 1.986329185 Hartree
442 RY*(7)C45 s(10.62%)p0.58(6.19%)d7.83(83.19%) 0.000157610 - 2.042083215 Hartree
443 RY*(8)C45 s(5.63%)p0.37(2.06%)d16.39(92.31%) 0.000152628 - 2.196852080 Hartree
444 RY*(9)C45 s(1.45%)p6.19(9.00%)d61.62(89.55%) 0.000089989 - 1.918292710 Hartree
445 RY*(10)C45 s(98.54%)p0.00(0.11%)d0.01(1.34%) 0.000009240 - 4.197450521 Hartree
446 RY*(1)C46 s(0.96%)p96.34(92.10%)d7.26(6.94%) 0.004673986 - 1.123279081 Hartree
447 RY*(2)C46 s(0.57%)p99.99(82.77%)d29.23(16.66%) 0.001864769 - 0.968799651 Hartree
448 RY*(3)C46 s(0.52%)p99.99(89.34%)d19.46(10.14%) 0.001115265 - 0.823302777 Hartree
449 RY*(4)C46 s(87.95%)p0.03(2.91%)d0.10(9.14%) 0.000589997 - 1.625615062 Hartree
450 RY*(5)C46 s(4.07%)p0.13(0.54%)d23.43(95.39%) 0.000253378 - 1.912565303 Hartree
451 RY*(6)C46 s(1.27%)p3.62(4.61%)d73.88(94.12%) 0.000133237 - 2.188423446 Hartree
452 RY*(7)C46 s(13.12%)p1.38(18.09%)d5.25(68.79%) 0.000036651 - 2.141305210 Hartree
453 RY*(8)C46 s(3.80%)p1.51(5.75%)d23.79(90.45%) 0.000038036 - 2.112438527 Hartree
454 RY*(9)C46 s(0.07%)p24.27(1.72%)d99.99(98.21%) 0.000012413 - 2.046562200 Hartree
455 RY*(10)C46 s(87.73%)p0.03(2.34%)d0.11(9.93%) 0.000004851 - 3.844564337 Hartree
456 RY*(1)C47 s(4.13%)p21.44(88.49%)d1.79(7.38%) 0.003759189 - 1.125171719 Hartree
457 RY*(2)C47 s(1.19%)p60.74(72.53%)d22.01(26.28%) 0.001422122 - 1.071848729 Hartree
458 RY*(3)C47 s(0.14%)p99.99(93.79%)d43.22(6.07%) 0.001011135 - 0.753482776 Hartree
459 RY*(4)C47 s(82.93%)p0.05(3.79%)d0.16(13.28%) 0.000398212 - 1.641593610 Hartree
460 RY*(5)C47 s(0.02%)p35.33(0.86%)d99.99(99.12%) 0.000243172 - 1.887200346 Hartree
461 RY*(6)C47 s(1.20%)p4.65(5.59%)d77.43(93.20%) 0.000094881 - 2.187173299 Hartree
462 RY*(7)C47 s(14.16%)p1.45(20.57%)d4.61(65.27%) 0.000056137 - 2.095420766 Hartree
463 RY*(8)C47 s(8.43%)p1.29(10.88%)d9.57(80.68%) 0.000022094 - 1.925659399 Hartree
464 RY*(9)C47 s(0.06%)p5.47(0.33%)d99.99(99.61%) 0.000012182 - 2.062704599 Hartree
465 RY*(10)C47 s(87.78%)p0.04(3.33%)d0.10(8.89%) 0.000002691 - 3.880854253 Hartree
466 RY*(1)C48 s(3.03%)p29.28(88.64%)d2.75(8.33%) 0.003896962 - 1.142522833 Hartree
467 RY*(2)C48 s(0.96%)p74.03(70.82%)d29.50(28.22%) 0.001373394 - 1.083680061 Hartree
468 RY*(3)C48 s(0.01%)p1.00(92.66%)d0.08(7.33%) 0.000942212 - 0.760053145 Hartree
469 RY*(4)C48 s(89.37%)p0.04(3.97%)d0.07(6.66%) 0.000364822 - 1.590576894 Hartree
470 RY*(5)C48 s(0.02%)p83.67(1.48%)d99.99(98.50%) 0.000242465 - 1.884376649 Hartree
471 RY*(6)C48 s(0.01%)p1.00(5.91%)d15.92(94.08%) 0.000095500 - 2.179836794 Hartree
472 RY*(7)C48 s(16.07%)p1.38(22.20%)d3.84(61.73%) 0.000050423 - 2.120648040 Hartree
473 RY*(8)C48 s(7.19%)p1.45(10.39%)d11.47(82.42%) 0.000009448 - 1.967187665 Hartree
474 RY*(9)C48 s(1.58%)p0.34(0.53%)d61.81(97.88%) 0.000012066 - 2.092893685 Hartree
475 RY*(10)C48 s(81.82%)p0.04(3.56%)d0.18(14.61%) 0.000001249 - 3.775778433 Hartree
476 RY*(1)C49 s(4.60%)p19.16(88.11%)d1.59(7.29%) 0.003769833 - 1.130974112 Hartree
477 RY*(2)C49 s(0.96%)p76.25(73.39%)d26.65(25.65%) 0.001460259 - 1.063167497 Hartree
478 RY*(3)C49 s(0.00%)p1.00(94.20%)d0.06(5.80%) 0.001043985 - 0.750596631 Hartree
479 RY*(4)C49 s(83.67%)p0.04(3.56%)d0.15(12.77%) 0.000421291 - 1.650343049 Hartree
480 RY*(5)C49 s(0.02%)p43.15(0.94%)d99.99(99.04%) 0.000241508 - 1.887475749 Hartree
481 RY*(6)C49 s(0.55%)p9.13(5.03%)d99.99(94.42%) 0.000096924 - 2.196575864 Hartree
482 RY*(7)C49 s(12.86%)p1.62(20.82%)d5.15(66.31%) 0.000056416 - 2.071119465 Hartree
483 RY*(8)C49 s(6.57%)p1.20(7.88%)d13.03(85.55%) 0.000026425 - 1.912894557 Hartree
484 RY*(9)C49 s(1.86%)p1.77(3.29%)d50.86(94.84%) 0.000007981 - 2.078964876 Hartree
485 RY*(10)C49 s(88.95%)p0.03(2.95%)d0.09(8.10%) 0.000003612 - 3.927839261 Hartree
486 RY*(1)C50 s(0.50%)p99.99(92.65%)d13.63(6.84%) 0.004706530 - 1.123481201 Hartree
487 RY*(2)C50 s(1.35%)p60.65(81.65%)d12.63(17.00%) 0.001821109 - 0.977242372 Hartree
488 RY*(3)C50 s(1.06%)p84.49(89.65%)d8.75(9.29%) 0.001089747 - 0.815308727 Hartree
489 RY*(4)C50 s(87.91%)p0.04(3.50%)d0.10(8.59%) 0.000624190 - 1.613215820 Hartree
490 RY*(5)C50 s(3.26%)p0.18(0.59%)d29.50(96.15%) 0.000248887 - 1.916343178 Hartree
491 RY*(6)C50 s(1.21%)p4.22(5.12%)d77.18(93.66%) 0.000127951 - 2.179406328 Hartree
492 RY*(7)C50 s(9.16%)p1.58(14.45%)d8.34(76.39%) 0.000041417 - 2.151406008 Hartree
493 RY*(8)C50 s(12.52%)p0.56(7.04%)d6.42(80.43%) 0.000032359 - 2.233658332 Hartree
494 RY*(9)C50 s(1.93%)p1.52(2.93%)d49.41(95.14%) 0.000011798 - 2.096510110 Hartree
495 RY*(10)C50 s(81.16%)p0.03(2.56%)d0.20(16.29%) 0.000003561 - 3.676574039 Hartree
496 RY*(1)H51 s(100.00%) 0.002029718 - 0.685513485 Hartree
497 RY*(1)H52 s(100.00%) 0.001351278 - 0.752249771 Hartree
498 RY*(1)H53 s(100.00%) 0.001715558 - 0.810663571 Hartree
499 RY*(1)H54 s(100.00%) 0.001195663 - 0.665431452 Hartree
500 RY*(1)H55 s(100.00%) 0.001933856 - 0.683695089 Hartree
501 RY*(1)H56 s(100.00%) 0.001181974 - 0.660609238 Hartree
502 RY*(1)H57 s(100.00%) 0.001321326 - 0.748440994 Hartree
503 RY*(1)H58 s(100.00%) 0.001191900 - 0.663305364 Hartree
504 RY*(1)H59 s(100.00%) 0.001370066 - 0.819727020 Hartree
505 RY*(1)H60 s(100.00%) 0.002058189 - 0.683975328 Hartree
506 RY*(1)H61 s(100.00%) 0.002643659 - 0.805658319 Hartree
507 RY*(1)H62 s(100.00%) 0.001899536 - 0.655097746 Hartree
508 RY*(1)H63 s(100.00%) 0.000548695 - 0.607603743 Hartree
509 RY*(1)H64 s(100.00%) 0.001841412 - 0.667892805 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 BD(1)C1-O2 1, 2 1.992775645 - -0.808567655 Hartree
2 BD(1)C1-H62 3, 4 1.995666082 - -0.522357440 Hartree
3 BD(1)C1-H63 5, 6 1.990752372 - -0.518856028 Hartree
4 BD(1)C1-H64 7, 8 1.995747811 - -0.521840157 Hartree
5 BD(1)O2-C3 9, 10 1.990722360 - -0.881289302 Hartree
6 BD(1)C3-C4 11, 12 1.963755262 - -0.678767374 Hartree
7 BD(1)C3-C8 13, 14 1.979436758 - -0.688988968 Hartree
8 BD(2)C3-C8 15, 16 1.657500550 - -0.238867301 Hartree
9 BD(1)C4-C5 17, 18 1.964509137 - -0.681756315 Hartree
10 BD(2)C4-C5 19, 20 1.665683717 - -0.236640600 Hartree
11 BD(1)C4-C17 21, 22 1.967008775 - -0.610655804 Hartree
12 BD(1)C5-C6 23, 24 1.979299624 - -0.689888276 Hartree
13 BD(1)C5-O12 25, 26 1.990628789 - -0.879511076 Hartree
14 BD(1)C6-C7 27, 28 1.975652574 - -0.679669371 Hartree
15 BD(2)C6-C7 29, 30 1.714006713 - -0.236819162 Hartree
16 BD(1)C6-H11 31, 32 1.978222352 - -0.515391534 Hartree
17 BD(1)C7-C8 33, 34 1.975829362 - -0.678962989 Hartree
18 BD(1)C7-H10 35, 36 1.981501611 - -0.509774190 Hartree
19 BD(1)C8-H9 37, 38 1.978165031 - -0.513879398 Hartree
20 BD(1)O12-C13 39, 40 1.992855586 - -0.812335427 Hartree
21 BD(1)C13-H14 41, 42 1.990711016 - -0.522495222 Hartree
22 BD(1)C13-H15 43, 44 1.995682599 - -0.525618406 Hartree
23 BD(1)C13-H16 45, 46 1.995804647 - -0.525658415 Hartree
24 BD(1)C17-C18 47, 48 1.970723118 - -0.669120690 Hartree
25 BD(2)C17-C18 49, 50 1.644722586 - -0.223824872 Hartree
26 BD(1)C17-C22 51, 52 1.969640076 - -0.666999725 Hartree
27 BD(1)C18-C19 53, 54 1.976676447 - -0.674581039 Hartree
28 BD(1)C18-P27 55, 56 1.961879655 - -0.512726923 Hartree
29 BD(1)C19-C20 57, 58 1.978203684 - -0.675015932 Hartree
30 BD(2)C19-C20 59, 60 1.670878568 - -0.231409540 Hartree
31 BD(1)C19-H26 61, 62 1.981150791 - -0.504700196 Hartree
32 BD(1)C20-C21 63, 64 1.980535921 - -0.674583006 Hartree
33 BD(1)C20-H25 65, 66 1.982834302 - -0.506477929 Hartree
34 BD(1)C21-C22 67, 68 1.979072661 - -0.673641759 Hartree
35 BD(2)C21-C22 69, 70 1.658844585 - -0.228733940 Hartree
36 BD(1)C21-H24 71, 72 1.982761079 - -0.506845065 Hartree
37 BD(1)C22-H23 73, 74 1.981633955 - -0.499879269 Hartree
38 BD(1)P27-C28 75, 76 1.951847107 - -0.479848349 Hartree
39 BD(1)P27-C45 77, 78 1.965098856 - -0.486741725 Hartree
40 BD(1)C28-C29 79, 80 1.983347425 - -0.572621301 Hartree
41 BD(1)C28-C33 81, 82 1.980387103 - -0.568156102 Hartree
42 BD(1)C28-H44 83, 84 1.969496521 - -0.466183533 Hartree
43 BD(1)C29-C30 85, 86 1.980912152 - -0.564592689 Hartree
44 BD(1)C29-H42 87, 88 1.981824948 - -0.471817749 Hartree
45 BD(1)C29-H43 89, 90 1.981752226 - -0.471606301 Hartree
46 BD(1)C30-C31 91, 92 1.985504600 - -0.568104287 Hartree
47 BD(1)C30-H40 93, 94 1.981888317 - -0.470705939 Hartree
48 BD(1)C30-H41 95, 96 1.982070356 - -0.473197059 Hartree
49 BD(1)C31-C32 97, 98 1.985455432 - -0.568413873 Hartree
50 BD(1)C31-H38 99, 100 1.981567057 - -0.471656026 Hartree
51 BD(1)C31-H39 101, 102 1.982384452 - -0.474449053 Hartree
52 BD(1)C32-C33 103, 104 1.982416199 - -0.566238960 Hartree
53 BD(1)C32-H36 105, 106 1.981669017 - -0.471700950 Hartree
54 BD(1)C32-H37 107, 108 1.982077359 - -0.473887714 Hartree
55 BD(1)C33-H34 109, 110 1.982006775 - -0.469496324 Hartree
56 BD(1)C33-H35 111, 112 1.980922746 - -0.471595995 Hartree
57 BD(1)C45-C46 113, 114 1.980572284 - -0.568902931 Hartree
58 BD(1)C45-C50 115, 116 1.980435257 - -0.566292808 Hartree
59 BD(1)C45-H61 117, 118 1.977733700 - -0.478496251 Hartree
60 BD(1)C46-C47 119, 120 1.985859744 - -0.566610908 Hartree
61 BD(1)C46-H59 121, 122 1.982230730 - -0.478542247 Hartree
62 BD(1)C46-H60 123, 124 1.979514742 - -0.470363916 Hartree
63 BD(1)C47-C48 125, 126 1.985056473 - -0.564405933 Hartree
64 BD(1)C47-H57 127, 128 1.980048603 - -0.467735790 Hartree
65 BD(1)C47-H58 129, 130 1.981802550 - -0.470646159 Hartree
66 BD(1)C48-C49 131, 132 1.985387233 - -0.564151302 Hartree
67 BD(1)C48-H55 133, 134 1.982596296 - -0.468335814 Hartree
68 BD(1)C48-H56 135, 136 1.982716699 - -0.471185511 Hartree
69 BD(1)C49-C50 137, 138 1.985746664 - -0.563716363 Hartree
70 BD(1)C49-H53 139, 140 1.979908706 - -0.466124386 Hartree
71 BD(1)C49-H54 141, 142 1.981635214 - -0.469308461 Hartree
72 BD(1)C50-H51 143, 144 1.979623629 - -0.468196384 Hartree
73 BD(1)C50-H52 145, 146 1.982550207 - -0.472066910 Hartree
74 CR(1)C1 147 1.999427567 - -10.125040543 Hartree
75 CR(1)O2 148 1.999734155 - -18.961917819 Hartree
76 CR(1)C3 149 1.998727898 - -10.102875700 Hartree
77 CR(1)C4 150 1.998876602 - -10.028142544 Hartree
78 CR(1)C5 151 1.998723506 - -10.103988125 Hartree
79 CR(1)C6 152 1.999012612 - -10.029624010 Hartree
80 CR(1)C7 153 1.999119487 - -10.039328740 Hartree
81 CR(1)C8 154 1.999012832 - -10.028677454 Hartree
82 CR(1)O12 155 1.999736701 - -18.965990965 Hartree
83 CR(1)C13 156 1.999429170 - -10.128578823 Hartree
84 CR(1)C17 157 1.998946603 - -10.033324974 Hartree
85 CR(1)C18 158 1.998871102 - -10.035169073 Hartree
86 CR(1)C19 159 1.999017501 - -10.027088705 Hartree
87 CR(1)C20 160 1.999077256 - -10.031215021 Hartree
88 CR(1)C21 161 1.999083679 - -10.031458158 Hartree
89 CR(1)C22 162 1.999004064 - -10.026244449 Hartree
90 CR(1)P27 163 1.999999073 - -76.082718160 Hartree
91 CR(2)P27 164 1.999046177 - -7.300478830 Hartree
92 CR(3)P27 165 1.999847693 - -4.677073979 Hartree
93 CR(4)P27 166 1.999847491 - -4.676840938 Hartree
94 CR(5)P27 167 1.999863806 - -4.675456843 Hartree
95 CR(1)C28 168 1.999202180 - -10.041856100 Hartree
96 CR(1)C29 169 1.999279650 - -10.029321773 Hartree
97 CR(1)C30 170 1.999327539 - -10.034693870 Hartree
98 CR(1)C31 171 1.999326758 - -10.034855947 Hartree
99 CR(1)C32 172 1.999326908 - -10.035034379 Hartree
100 CR(1)C33 173 1.999292237 - -10.029925078 Hartree
101 CR(1)C45 174 1.999249770 - -10.045727770 Hartree
102 CR(1)C46 175 1.999301170 - -10.034295176 Hartree
103 CR(1)C47 176 1.999325809 - -10.030633405 Hartree
104 CR(1)C48 177 1.999330436 - -10.031800483 Hartree
105 CR(1)C49 178 1.999325933 - -10.029216506 Hartree
106 CR(1)C50 179 1.999304014 - -10.031150878 Hartree
107 LP(1)O2 180 1.961857102 - -0.529980618 Hartree
108 LP(2)O2 181 1.837868875 - -0.295625798 Hartree
109 LP(1)O12 182 1.961590403 - -0.535292231 Hartree
110 LP(2)O12 183 1.843864188 - -0.300369330 Hartree
111 LP(1)P27 184 1.940502564 - -0.358901529 Hartree
112 RY*(1)C1 185 0.002333110 - 1.170228620 Hartree
113 RY*(2)C1 186 0.001644189 - 0.823689451 Hartree
114 RY*(3)C1 187 0.001509119 - 1.950480508 Hartree
115 RY*(4)C1 188 0.000385265 - 1.689678122 Hartree
116 RY*(5)C1 189 0.000273710 - 0.628870447 Hartree
117 RY*(6)C1 190 0.000032831 - 1.975717444 Hartree
118 RY*(7)C1 191 0.000002552 - 1.976637010 Hartree
119 RY*(8)C1 192 0.000004020 - 1.148257320 Hartree
120 RY*(9)C1 193 0.000004806 - 2.090020241 Hartree
121 RY*(10)C1 194 0.000001961 - 4.097420098 Hartree
122 RY*(1)O2 195 0.002565876 - 1.221557425 Hartree
123 RY*(2)O2 196 0.002314790 - 1.106273608 Hartree
124 RY*(3)O2 197 0.000560956 - 1.820566161 Hartree
125 RY*(4)O2 198 0.000254401 - 2.020706501 Hartree
126 RY*(5)O2 199 0.000185986 - 2.213948031 Hartree
127 RY*(6)O2 200 0.000088371 - 3.019629128 Hartree
128 RY*(7)O2 201 0.000052297 - 2.950774085 Hartree
129 RY*(8)O2 202 0.000018137 - 2.107919180 Hartree
130 RY*(9)O2 203 0.000021617 - 2.444122047 Hartree
131 RY*(10)O2 204 0.000023497 - 2.069547032 Hartree
132 RY*(1)C3 205 0.007151414 - 1.046314152 Hartree
133 RY*(2)C3 206 0.004401589 - 1.240599983 Hartree
134 RY*(3)C3 207 0.002222747 - 1.978897819 Hartree
135 RY*(4)C3 208 0.001646878 - 1.788559197 Hartree
136 RY*(5)C3 209 0.000899490 - 1.947085385 Hartree
137 RY*(6)C3 210 0.000517459 - 0.716819654 Hartree
138 RY*(7)C3 211 0.000298250 - 1.933920625 Hartree
139 RY*(8)C3 212 0.000221899 - 2.267530571 Hartree
140 RY*(9)C3 213 0.000089418 - 3.802009244 Hartree
141 RY*(10)C3 214 0.000021373 - 2.545483360 Hartree
142 RY*(1)C4 215 0.005346941 - 1.322317890 Hartree
143 RY*(2)C4 216 0.004177808 - 0.918078415 Hartree
144 RY*(3)C4 217 0.003608382 - 0.972730974 Hartree
145 RY*(4)C4 218 0.001009759 - 1.304418688 Hartree
146 RY*(5)C4 219 0.000527229 - 2.143418875 Hartree
147 RY*(6)C4 220 0.000473673 - 2.280216099 Hartree
148 RY*(7)C4 221 0.000124896 - 2.098068086 Hartree
149 RY*(8)C4 222 0.000070947 - 3.058032578 Hartree
150 RY*(9)C4 223 0.000047557 - 2.540417525 Hartree
151 RY*(10)C4 224 0.000036570 - 3.589158748 Hartree
152 RY*(1)C5 225 0.007063118 - 1.049662013 Hartree
153 RY*(2)C5 226 0.004422116 - 1.235817067 Hartree
154 RY*(3)C5 227 0.002106753 - 1.976592991 Hartree
155 RY*(4)C5 228 0.001662624 - 1.768369510 Hartree
156 RY*(5)C5 229 0.000942855 - 1.947474929 Hartree
157 RY*(6)C5 230 0.000511008 - 0.697224491 Hartree
158 RY*(7)C5 231 0.000296779 - 1.960663624 Hartree
159 RY*(8)C5 232 0.000219131 - 2.253644912 Hartree
160 RY*(9)C5 233 0.000088781 - 3.835121357 Hartree
161 RY*(10)C5 234 0.000018753 - 2.512914638 Hartree
162 RY*(1)C6 235 0.003455233 - 1.301735135 Hartree
163 RY*(2)C6 236 0.002726674 - 0.837692612 Hartree
164 RY*(3)C6 237 0.000947288 - 0.774596054 Hartree
165 RY*(4)C6 238 0.000517767 - 1.867556468 Hartree
166 RY*(5)C6 239 0.000344850 - 1.245113381 Hartree
167 RY*(6)C6 240 0.000053059 - 2.955864269 Hartree
168 RY*(7)C6 241 0.000060396 - 2.609771312 Hartree
169 RY*(8)C6 242 0.000030786 - 2.520218258 Hartree
170 RY*(9)C6 243 0.000027845 - 1.949303122 Hartree
171 RY*(10)C6 244 0.000010821 - 2.845621213 Hartree
172 RY*(1)C7 245 0.004967151 - 1.292562001 Hartree
173 RY*(2)C7 246 0.003192862 - 0.719155744 Hartree
174 RY*(3)C7 247 0.000895079 - 1.948711207 Hartree
175 RY*(4)C7 248 0.000454815 - 0.737369417 Hartree
176 RY*(5)C7 249 0.000327102 - 1.252565905 Hartree
177 RY*(6)C7 250 0.000099010 - 2.384516957 Hartree
178 RY*(7)C7 251 0.000044400 - 3.355565141 Hartree
179 RY*(8)C7 252 0.000008339 - 2.290802267 Hartree
180 RY*(9)C7 253 0.000014138 - 2.684147099 Hartree
181 RY*(10)C7 254 0.000011794 - 1.936902386 Hartree
182 RY*(1)C8 255 0.003476949 - 1.301711630 Hartree
183 RY*(2)C8 256 0.002700308 - 0.842213044 Hartree
184 RY*(3)C8 257 0.000877076 - 0.698213978 Hartree
185 RY*(4)C8 258 0.000534700 - 1.946101933 Hartree
186 RY*(5)C8 259 0.000349319 - 1.247414268 Hartree
187 RY*(6)C8 260 0.000064824 - 2.332036302 Hartree
188 RY*(7)C8 261 0.000039873 - 3.682453373 Hartree
189 RY*(8)C8 262 0.000039974 - 2.249364326 Hartree
190 RY*(9)C8 263 0.000027965 - 1.796422286 Hartree
191 RY*(10)C8 264 0.000011265 - 2.828268758 Hartree
192 RY*(1)H9 265 0.000886808 - 0.637869711 Hartree
193 RY*(1)H10 266 0.000828637 - 0.572618604 Hartree
194 RY*(1)H11 267 0.000891471 - 0.636610937 Hartree
195 RY*(1)O12 268 0.002513444 - 1.219436746 Hartree
196 RY*(2)O12 269 0.002261920 - 1.135994677 Hartree
197 RY*(3)O12 270 0.000550976 - 1.814381894 Hartree
198 RY*(4)O12 271 0.000255066 - 2.012276114 Hartree
199 RY*(5)O12 272 0.000188567 - 2.170099803 Hartree
200 RY*(6)O12 273 0.000084601 - 2.890723011 Hartree
201 RY*(7)O12 274 0.000050927 - 3.081049687 Hartree
202 RY*(8)O12 275 0.000016092 - 2.111603638 Hartree
203 RY*(9)O12 276 0.000020832 - 2.370950366 Hartree
204 RY*(10)O12 277 0.000025727 - 2.149503302 Hartree
205 RY*(1)C13 278 0.002355899 - 1.144839822 Hartree
206 RY*(2)C13 279 0.001691641 - 0.898093150 Hartree
207 RY*(3)C13 280 0.001491307 - 1.888226079 Hartree
208 RY*(4)C13 281 0.000393489 - 1.645665883 Hartree
209 RY*(5)C13 282 0.000293846 - 0.658239600 Hartree
210 RY*(6)C13 283 0.000033918 - 1.958417869 Hartree
211 RY*(7)C13 284 0.000003724 - 1.901428872 Hartree
212 RY*(8)C13 285 0.000004760 - 1.245895277 Hartree
213 RY*(9)C13 286 0.000004358 - 2.063525897 Hartree
214 RY*(10)C13 287 0.000002138 - 4.096924616 Hartree
215 RY*(1)H14 288 0.000578222 - 0.601110398 Hartree
216 RY*(1)H15 289 0.001899789 - 0.651473373 Hartree
217 RY*(1)H16 290 0.001913526 - 0.675283987 Hartree
218 RY*(1)C17 291 0.007852590 - 1.313075594 Hartree
219 RY*(2)C17 292 0.004681745 - 0.834497615 Hartree
220 RY*(3)C17 293 0.003094254 - 1.014520696 Hartree
221 RY*(4)C17 294 0.001233102 - 1.151013791 Hartree
222 RY*(5)C17 295 0.000640805 - 1.958569662 Hartree
223 RY*(6)C17 296 0.000485256 - 2.410536526 Hartree
224 RY*(7)C17 297 0.000150066 - 2.119264097 Hartree
225 RY*(8)C17 298 0.000062676 - 4.381630355 Hartree
226 RY*(9)C17 299 0.000057339 - 2.420400004 Hartree
227 RY*(10)C17 300 0.000062646 - 2.428814698 Hartree
228 RY*(1)C18 301 0.006711400 - 1.252374931 Hartree
229 RY*(2)C18 302 0.003354348 - 0.892499992 Hartree
230 RY*(3)C18 303 0.001727091 - 1.107499220 Hartree
231 RY*(4)C18 304 0.000959668 - 1.069246544 Hartree
232 RY*(5)C18 305 0.000630361 - 1.948210810 Hartree
233 RY*(6)C18 306 0.000306743 - 2.315851035 Hartree
234 RY*(7)C18 307 0.000168242 - 1.918265380 Hartree
235 RY*(8)C18 308 0.000099956 - 2.378911449 Hartree
236 RY*(9)C18 309 0.000042882 - 3.019047113 Hartree
237 RY*(10)C18 310 0.000015201 - 3.523497760 Hartree
238 RY*(1)C19 311 0.005769458 - 1.283264099 Hartree
239 RY*(2)C19 312 0.003218597 - 0.849606137 Hartree
240 RY*(3)C19 313 0.000803824 - 0.979236499 Hartree
241 RY*(4)C19 314 0.000638541 - 1.439887225 Hartree
242 RY*(5)C19 315 0.000545828 - 1.400857445 Hartree
243 RY*(6)C19 316 0.000099159 - 2.403168144 Hartree
244 RY*(7)C19 317 0.000052228 - 3.425871487 Hartree
245 RY*(8)C19 318 0.000048079 - 2.059373148 Hartree
246 RY*(9)C19 319 0.000015313 - 2.979578796 Hartree
247 RY*(10)C19 320 0.000024072 - 2.151434426 Hartree
248 RY*(1)C20 321 0.004907257 - 1.289829893 Hartree
249 RY*(2)C20 322 0.002785982 - 0.719579851 Hartree
250 RY*(3)C20 323 0.000640527 - 1.914413283 Hartree
251 RY*(4)C20 324 0.000490311 - 0.772897320 Hartree
252 RY*(5)C20 325 0.000257848 - 1.192565762 Hartree
253 RY*(6)C20 326 0.000109913 - 2.382570206 Hartree
254 RY*(7)C20 327 0.000045653 - 3.376038476 Hartree
255 RY*(8)C20 328 0.000013496 - 2.199704619 Hartree
256 RY*(9)C20 329 0.000010513 - 3.015601388 Hartree
257 RY*(10)C20 330 0.000001335 - 1.741432692 Hartree
258 RY*(1)C21 331 0.004660890 - 1.292598192 Hartree
259 RY*(2)C21 332 0.002937030 - 0.720198672 Hartree
260 RY*(3)C21 333 0.000634819 - 1.810686432 Hartree
261 RY*(4)C21 334 0.000515399 - 0.861761046 Hartree
262 RY*(5)C21 335 0.000277379 - 1.148743040 Hartree
263 RY*(6)C21 336 0.000101755 - 2.388400883 Hartree
264 RY*(7)C21 337 0.000045952 - 3.435375819 Hartree
265 RY*(8)C21 338 0.000014904 - 2.184744268 Hartree
266 RY*(9)C21 339 0.000008766 - 3.001444952 Hartree
267 RY*(10)C21 340 0.000001765 - 1.742187201 Hartree
268 RY*(1)C22 341 0.004866639 - 1.286175632 Hartree
269 RY*(2)C22 342 0.002480175 - 0.805401022 Hartree
270 RY*(3)C22 343 0.000660846 - 1.673347154 Hartree
271 RY*(4)C22 344 0.000607155 - 0.998740592 Hartree
272 RY*(5)C22 345 0.000481318 - 1.142203399 Hartree
273 RY*(6)C22 346 0.000110859 - 2.327077372 Hartree
274 RY*(7)C22 347 0.000047871 - 3.430798180 Hartree
275 RY*(8)C22 348 0.000032166 - 2.389447170 Hartree
276 RY*(9)C22 349 0.000010083 - 2.982358867 Hartree
277 RY*(10)C22 350 0.000012931 - 1.835062772 Hartree
278 RY*(1)H23 351 0.000981015 - 0.582430154 Hartree
279 RY*(1)H24 352 0.000905838 - 0.572497780 Hartree
280 RY*(1)H25 353 0.000924829 - 0.572062620 Hartree
281 RY*(1)H26 354 0.001495039 - 0.709703110 Hartree
282 RY*(1)P27 355 0.004311583 - 0.715882071 Hartree
283 RY*(2)P27 356 0.003770836 - 0.896220950 Hartree
284 RY*(3)P27 357 0.002483816 - 1.024830805 Hartree
285 RY*(4)P27 358 0.001815886 - 0.864368505 Hartree
286 RY*(5)P27 359 0.001237832 - 0.874566093 Hartree
287 RY*(6)P27 360 0.001088817 - 1.145357682 Hartree
288 RY*(7)P27 361 0.000906280 - 0.934232543 Hartree
289 RY*(8)P27 362 0.000630121 - 1.077235590 Hartree
290 RY*(9)P27 363 0.000288520 - 0.958733577 Hartree
291 RY*(10)P27 364 0.000004164 - 3.475926898 Hartree
292 RY*(1)C28 365 0.004379320 - 1.166709442 Hartree
293 RY*(2)C28 366 0.002454446 - 1.242433179 Hartree
294 RY*(3)C28 367 0.002111876 - 0.842093888 Hartree
295 RY*(4)C28 368 0.001214177 - 1.559410393 Hartree
296 RY*(5)C28 369 0.000265474 - 2.038953965 Hartree
297 RY*(6)C28 370 0.000266066 - 1.947497973 Hartree
298 RY*(7)C28 371 0.000193685 - 2.065564706 Hartree
299 RY*(8)C28 372 0.000091682 - 1.949808070 Hartree
300 RY*(9)C28 373 0.000096923 - 2.253579265 Hartree
301 RY*(10)C28 374 0.000008634 - 4.115156653 Hartree
302 RY*(1)C29 375 0.004439778 - 1.105026391 Hartree
303 RY*(2)C29 376 0.002474570 - 1.021663881 Hartree
304 RY*(3)C29 377 0.001147229 - 0.943710119 Hartree
305 RY*(4)C29 378 0.000603082 - 1.466864932 Hartree
306 RY*(5)C29 379 0.000236680 - 1.920358403 Hartree
307 RY*(6)C29 380 0.000107580 - 1.959295559 Hartree
308 RY*(7)C29 381 0.000077064 - 2.214211554 Hartree
309 RY*(8)C29 382 0.000006622 - 4.109532510 Hartree
310 RY*(9)C29 383 0.000013819 - 2.074682818 Hartree
311 RY*(10)C29 384 0.000015470 - 2.045893475 Hartree
312 RY*(1)C30 385 0.004092907 - 1.127135338 Hartree
313 RY*(2)C30 386 0.001394930 - 1.076095924 Hartree
314 RY*(3)C30 387 0.000993237 - 0.751218814 Hartree
315 RY*(4)C30 388 0.000387478 - 1.605382769 Hartree
316 RY*(5)C30 389 0.000246949 - 1.887676779 Hartree
317 RY*(6)C30 390 0.000098388 - 2.186904193 Hartree
318 RY*(7)C30 391 0.000052051 - 2.110540734 Hartree
319 RY*(8)C30 392 0.000015502 - 1.919540939 Hartree
320 RY*(9)C30 393 0.000008965 - 2.073974433 Hartree
321 RY*(10)C30 394 0.000002114 - 3.854509156 Hartree
322 RY*(1)C31 395 0.003721749 - 1.138874909 Hartree
323 RY*(2)C31 396 0.001327097 - 1.100032906 Hartree
324 RY*(3)C31 397 0.000918716 - 0.759914748 Hartree
325 RY*(4)C31 398 0.000353379 - 1.592460071 Hartree
326 RY*(5)C31 399 0.000243033 - 1.877846241 Hartree
327 RY*(6)C31 400 0.000096527 - 2.175141697 Hartree
328 RY*(7)C31 401 0.000052340 - 2.070835965 Hartree
329 RY*(8)C31 402 0.000017025 - 1.944615418 Hartree
330 RY*(9)C31 403 0.000005555 - 2.078465399 Hartree
331 RY*(10)C31 404 0.000001726 - 3.817310431 Hartree
332 RY*(1)C32 405 0.004045446 - 1.128587763 Hartree
333 RY*(2)C32 406 0.001385760 - 1.077557579 Hartree
334 RY*(3)C32 407 0.000974263 - 0.754345647 Hartree
335 RY*(4)C32 408 0.000394180 - 1.590084507 Hartree
336 RY*(5)C32 409 0.000251832 - 1.888040525 Hartree
337 RY*(6)C32 410 0.000098393 - 2.179140784 Hartree
338 RY*(7)C32 411 0.000052162 - 2.133478438 Hartree
339 RY*(8)C32 412 0.000007376 - 1.932301728 Hartree
340 RY*(9)C32 413 0.000002168 - 3.838111730 Hartree
341 RY*(10)C32 414 0.000011490 - 2.062734283 Hartree
342 RY*(1)C33 415 0.004300395 - 1.100412305 Hartree
343 RY*(2)C33 416 0.002123541 - 0.977099406 Hartree
344 RY*(3)C33 417 0.001038494 - 0.925137127 Hartree
345 RY*(4)C33 418 0.000507286 - 1.537099682 Hartree
346 RY*(5)C33 419 0.000242100 - 1.918369227 Hartree
347 RY*(6)C33 420 0.000104598 - 2.212115565 Hartree
348 RY*(7)C33 421 0.000080681 - 1.967845950 Hartree
349 RY*(8)C33 422 0.000018733 - 2.093363726 Hartree
350 RY*(9)C33 423 0.000007498 - 2.096782826 Hartree
351 RY*(10)C33 424 0.000005181 - 3.982749295 Hartree
352 RY*(1)H34 425 0.001310330 - 0.695529858 Hartree
353 RY*(1)H35 426 0.001732018 - 0.788387867 Hartree
354 RY*(1)H36 427 0.001880883 - 0.708768290 Hartree
355 RY*(1)H37 428 0.001208975 - 0.658991285 Hartree
356 RY*(1)H38 429 0.001866855 - 0.683125178 Hartree
357 RY*(1)H39 430 0.001182524 - 0.658174503 Hartree
358 RY*(1)H40 431 0.001856939 - 0.687641429 Hartree
359 RY*(1)H41 432 0.001267234 - 0.659896567 Hartree
360 RY*(1)H42 433 0.001929318 - 0.776312736 Hartree
361 RY*(1)H43 434 0.001768110 - 0.767223404 Hartree
362 RY*(1)H44 435 0.003689000 - 0.855607634 Hartree
363 RY*(1)C45 436 0.003308032 - 1.181948977 Hartree
364 RY*(2)C45 437 0.002224128 - 1.191730493 Hartree
365 RY*(3)C45 438 0.001623872 - 0.902205614 Hartree
366 RY*(4)C45 439 0.000896661 - 1.528055605 Hartree
367 RY*(5)C45 440 0.000332069 - 1.951040707 Hartree
368 RY*(6)C45 441 0.000228337 - 1.986329185 Hartree
369 RY*(7)C45 442 0.000157610 - 2.042083215 Hartree
370 RY*(8)C45 443 0.000152628 - 2.196852080 Hartree
371 RY*(9)C45 444 0.000089989 - 1.918292710 Hartree
372 RY*(10)C45 445 0.000009240 - 4.197450521 Hartree
373 RY*(1)C46 446 0.004673986 - 1.123279081 Hartree
374 RY*(2)C46 447 0.001864769 - 0.968799651 Hartree
375 RY*(3)C46 448 0.001115265 - 0.823302777 Hartree
376 RY*(4)C46 449 0.000589997 - 1.625615062 Hartree
377 RY*(5)C46 450 0.000253378 - 1.912565303 Hartree
378 RY*(6)C46 451 0.000133237 - 2.188423446 Hartree
379 RY*(7)C46 452 0.000036651 - 2.141305210 Hartree
380 RY*(8)C46 453 0.000038036 - 2.112438527 Hartree
381 RY*(9)C46 454 0.000012413 - 2.046562200 Hartree
382 RY*(10)C46 455 0.000004851 - 3.844564337 Hartree
383 RY*(1)C47 456 0.003759189 - 1.125171719 Hartree
384 RY*(2)C47 457 0.001422122 - 1.071848729 Hartree
385 RY*(3)C47 458 0.001011135 - 0.753482776 Hartree
386 RY*(4)C47 459 0.000398212 - 1.641593610 Hartree
387 RY*(5)C47 460 0.000243172 - 1.887200346 Hartree
388 RY*(6)C47 461 0.000094881 - 2.187173299 Hartree
389 RY*(7)C47 462 0.000056137 - 2.095420766 Hartree
390 RY*(8)C47 463 0.000022094 - 1.925659399 Hartree
391 RY*(9)C47 464 0.000012182 - 2.062704599 Hartree
392 RY*(10)C47 465 0.000002691 - 3.880854253 Hartree
393 RY*(1)C48 466 0.003896962 - 1.142522833 Hartree
394 RY*(2)C48 467 0.001373394 - 1.083680061 Hartree
395 RY*(3)C48 468 0.000942212 - 0.760053145 Hartree
396 RY*(4)C48 469 0.000364822 - 1.590576894 Hartree
397 RY*(5)C48 470 0.000242465 - 1.884376649 Hartree
398 RY*(6)C48 471 0.000095500 - 2.179836794 Hartree
399 RY*(7)C48 472 0.000050423 - 2.120648040 Hartree
400 RY*(8)C48 473 0.000009448 - 1.967187665 Hartree
401 RY*(9)C48 474 0.000012066 - 2.092893685 Hartree
402 RY*(10)C48 475 0.000001249 - 3.775778433 Hartree
403 RY*(1)C49 476 0.003769833 - 1.130974112 Hartree
404 RY*(2)C49 477 0.001460259 - 1.063167497 Hartree
405 RY*(3)C49 478 0.001043985 - 0.750596631 Hartree
406 RY*(4)C49 479 0.000421291 - 1.650343049 Hartree
407 RY*(5)C49 480 0.000241508 - 1.887475749 Hartree
408 RY*(6)C49 481 0.000096924 - 2.196575864 Hartree
409 RY*(7)C49 482 0.000056416 - 2.071119465 Hartree
410 RY*(8)C49 483 0.000026425 - 1.912894557 Hartree
411 RY*(9)C49 484 0.000007981 - 2.078964876 Hartree
412 RY*(10)C49 485 0.000003612 - 3.927839261 Hartree
413 RY*(1)C50 486 0.004706530 - 1.123481201 Hartree
414 RY*(2)C50 487 0.001821109 - 0.977242372 Hartree
415 RY*(3)C50 488 0.001089747 - 0.815308727 Hartree
416 RY*(4)C50 489 0.000624190 - 1.613215820 Hartree
417 RY*(5)C50 490 0.000248887 - 1.916343178 Hartree
418 RY*(6)C50 491 0.000127951 - 2.179406328 Hartree
419 RY*(7)C50 492 0.000041417 - 2.151406008 Hartree
420 RY*(8)C50 493 0.000032359 - 2.233658332 Hartree
421 RY*(9)C50 494 0.000011798 - 2.096510110 Hartree
422 RY*(10)C50 495 0.000003561 - 3.676574039 Hartree
423 RY*(1)H51 496 0.002029718 - 0.685513485 Hartree
424 RY*(1)H52 497 0.001351278 - 0.752249771 Hartree
425 RY*(1)H53 498 0.001715558 - 0.810663571 Hartree
426 RY*(1)H54 499 0.001195663 - 0.665431452 Hartree
427 RY*(1)H55 500 0.001933856 - 0.683695089 Hartree
428 RY*(1)H56 501 0.001181974 - 0.660609238 Hartree
429 RY*(1)H57 502 0.001321326 - 0.748440994 Hartree
430 RY*(1)H58 503 0.001191900 - 0.663305364 Hartree
431 RY*(1)H59 504 0.001370066 - 0.819727020 Hartree
432 RY*(1)H60 505 0.002058189 - 0.683975328 Hartree
433 RY*(1)H61 506 0.002643659 - 0.805658319 Hartree
434 RY*(1)H62 507 0.001899536 - 0.655097746 Hartree
435 RY*(1)H63 508 0.000548695 - 0.607603743 Hartree
436 RY*(1)H64 509 0.001841412 - 0.667892805 Hartree
437 BD*(1)C1-O2 0.007852263 - 0.302294936 Hartree
438 BD*(1)C1-H62 0.020424269 - 0.434439643 Hartree
439 BD*(1)C1-H63 0.007896958 - 0.462807816 Hartree
440 BD*(1)C1-H64 0.019872698 - 0.436653319 Hartree
441 BD*(1)O2-C3 0.028079516 - 0.386187887 Hartree
442 BD*(1)C3-C4 0.030143997 - 0.577971836 Hartree
443 BD*(1)C3-C8 0.026490210 - 0.575996187 Hartree
444 BD*(2)C3-C8 0.410997712 β 0.042772143 Hartree
445 BD*(1)C4-C5 0.029780700 β 0.579433352 Hartree
446 BD*(2)C4-C5 0.406245445 β 0.045863149 Hartree
447 BD*(1)C4-C17 0.029179654 β 0.473678337 Hartree
448 BD*(1)C5-C6 0.026437092 β 0.573282084 Hartree
449 BD*(1)C5-O12 0.028715484 β 0.376201307 Hartree
450 BD*(1)C6-C7 0.014739605 β 0.602105072 Hartree
451 BD*(2)C6-C7 0.376328466 β 0.044598885 Hartree
452 BD*(1)C6-H11 0.012758197 β 0.480397966 Hartree
453 BD*(1)C7-C8 0.014692466 β 0.602077430 Hartree
454 BD*(1)C7-H10 0.012084187 β 0.482474986 Hartree
455 BD*(1)C8-H9 0.012729815 β 0.481800004 Hartree
456 BD*(1)O12-C13 0.007905137 β 0.298278978 Hartree
457 BD*(1)C13-H14 0.007914717 β 0.459093967 Hartree
458 BD*(1)C13-H15 0.020197943 β 0.432074677 Hartree
459 BD*(1)C13-H16 0.020377366 β 0.432052808 Hartree
460 BD*(1)C17-C18 0.031587379 β 0.582299168 Hartree
461 BD*(2)C17-C18 0.364146255 β 0.053795255 Hartree
462 BD*(1)C17-C22 0.025776934 β 0.593480422 Hartree
463 BD*(1)C18-C19 0.025200871 β 0.586605991 Hartree
464 BD*(1)C18-P27 0.029517260 β 0.242488362 Hartree
465 BD*(1)C19-C20 0.017770421 β 0.601025084 Hartree
466 BD*(2)C19-C20 0.332832324 β 0.050803156 Hartree
467 BD*(1)C19-H26 0.016058109 β 0.493123202 Hartree
468 BD*(1)C20-C21 0.015968098 β 0.598453807 Hartree
469 BD*(1)C20-H25 0.012690664 β 0.484128052 Hartree
470 BD*(1)C21-C22 0.015325993 β 0.603434111 Hartree
471 BD*(2)C21-C22 0.325706447 β 0.054038575 Hartree
472 BD*(1)C21-H24 0.012337065 β 0.485310838 Hartree
473 BD*(1)C22-H23 0.012032914 β 0.487078865 Hartree
474 BD*(1)P27-C28 0.037745717 β 0.211438574 Hartree
475 BD*(1)P27-C45 0.037972534 β 0.208341432 Hartree
476 BD*(1)C28-C29 0.026423813 β 0.395962806 Hartree
477 BD*(1)C28-C33 0.021383380 β 0.390986091 Hartree
478 BD*(1)C28-H44 0.020760750 β 0.470688715 Hartree
479 BD*(1)C29-C30 0.016531654 β 0.401623378 Hartree
480 BD*(1)C29-H42 0.016460439 β 0.461134019 Hartree
481 BD*(1)C29-H43 0.012571275 β 0.480563410 Hartree
482 BD*(1)C30-C31 0.014992268 β 0.401862482 Hartree
483 BD*(1)C30-H40 0.015347190 β 0.458710462 Hartree
484 BD*(1)C30-H41 0.010807112 β 0.470892755 Hartree
485 BD*(1)C31-C32 0.015218668 β 0.401493225 Hartree
486 BD*(1)C31-H38 0.015495386 β 0.456762327 Hartree
487 BD*(1)C31-H39 0.010674173 β 0.470537454 Hartree
488 BD*(1)C32-C33 0.016654699 β 0.402436747 Hartree
489 BD*(1)C32-H36 0.015688336 β 0.455373147 Hartree
490 BD*(1)C32-H37 0.010594397 β 0.470564331 Hartree
491 BD*(1)C33-H34 0.011276026 β 0.480024554 Hartree
492 BD*(1)C33-H35 0.016759896 β 0.466631773 Hartree
493 BD*(1)C45-C46 0.019913768 β 0.383923499 Hartree
494 BD*(1)C45-C50 0.020017279 β 0.382599066 Hartree
495 BD*(1)C45-H61 0.023088525 β 0.473361429 Hartree
496 BD*(1)C46-C47 0.015994591 β 0.400718199 Hartree
497 BD*(1)C46-H59 0.013382672 β 0.483584198 Hartree
498 BD*(1)C46-H60 0.015861009 β 0.455683686 Hartree
499 BD*(1)C47-C48 0.014797587 β 0.404499556 Hartree
500 BD*(1)C47-H57 0.015022846 β 0.474859096 Hartree
501 BD*(1)C47-H58 0.010551892 β 0.472056500 Hartree
502 BD*(1)C48-C49 0.014919700 β 0.405745188 Hartree
503 BD*(1)C48-H55 0.015663024 β 0.458550046 Hartree
504 BD*(1)C48-H56 0.010712203 β 0.473522061 Hartree
505 BD*(1)C49-C50 0.015598230 β 0.402554784 Hartree
506 BD*(1)C49-H53 0.015249418 β 0.479304279 Hartree
507 BD*(1)C49-H54 0.010538278 β 0.472285092 Hartree
508 BD*(1)C50-H51 0.015659579 β 0.457749483 Hartree
509 BD*(1)C50-H52 0.011996990 β 0.486646897 Hartree

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10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9