WebMO Job Summary

635950: Twisted - T1 - NBO, Import - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry C9H7NO3(3)
Symmetry C1
Basis 6-31G(d)
UB3LYP Energy -627.391065083 Hartree
Dipole Moment 4.0183 Debye
Server (0)
CPU time 238.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.2593286 0.04200668050
b 0.5097972 0.01700500418
c 0.3714720 0.01239097216

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 1 α -19.18628 Ha
2 - 1 α -19.18522 Ha
3 - 1 α -19.16029 Ha
4 - 1 α -14.57791 Ha
5 - 1 α -10.27771 Ha
6 - 1 α -10.27022 Ha
7 - 1 α -10.24889 Ha
8 - 1 α -10.24551 Ha
9 - 1 α -10.23662 Ha
10 - 1 α -10.23006 Ha
11 - 1 α -10.22921 Ha
12 - 1 α -10.22865 Ha
13 - 1 α -10.22754 Ha
14 - 1 α -1.22895 Ha
15 - 1 α -1.05453 Ha
16 - 1 α -1.04869 Ha
17 - 1 α -0.90601 Ha
18 - 1 α -0.83893 Ha
19 - 1 α -0.82082 Ha
20 - 1 α -0.77636 Ha
21 - 1 α -0.72384 Ha
22 - 1 α -0.68323 Ha
23 - 1 α -0.62994 Ha
24 - 1 α -0.61066 Ha
25 - 1 α -0.58663 Ha
26 - 1 α -0.5586 Ha
27 - 1 α -0.53883 Ha
28 - 1 α -0.52204 Ha
29 - 1 α -0.52038 Ha
30 - 1 α -0.5037 Ha
31 - 1 α -0.48474 Ha
32 - 1 α -0.46607 Ha
33 - 1 α -0.46288 Ha
34 - 1 α -0.45232 Ha
35 - 1 α -0.4207 Ha
36 - 1 α -0.41391 Ha
37 - 1 α -0.40815 Ha
38 - 1 α -0.40123 Ha
39 - 1 α -0.38395 Ha
40 - 1 α -0.32859 Ha
41 - 1 α -0.31567 Ha
42 - 1 α -0.31421 Ha
43 - 1 α -0.3004 Ha
44 - 1 α -0.29447 Ha
45 - 1 α -0.27288 Ha
46 - 1 α -0.25868 Ha
47 - 1 α -0.21867 Ha
48 - 0 α -0.09091 Ha
49 - 0 α -0.02219 Ha
50 - 0 α -0.00996 Ha
51 - 0 α 0.0017 Ha
52 - 0 α 0.07297 Ha
53 - 0 α 0.11526 Ha
54 - 0 α 0.11849 Ha
55 - 0 α 0.12838 Ha
56 - 0 α 0.13048 Ha
57 - 0 α 0.15292 Ha
58 - 0 α 0.156 Ha
59 - 0 α 0.16324 Ha
60 - 0 α 0.18245 Ha
61 - 0 α 0.21497 Ha
62 - 0 α 0.2404 Ha
63 - 0 α 0.2479 Ha
64 - 0 α 0.26442 Ha
65 - 0 α 0.28611 Ha
66 - 0 α 0.29956 Ha
67 - 0 α 0.33021 Ha
68 - 0 α 0.3394 Ha
69 - 0 α 0.36089 Ha
70 - 0 α 0.37529 Ha
71 - 0 α 0.45097 Ha
72 - 0 α 0.47042 Ha
73 - 0 α 0.48381 Ha
74 - 0 α 0.49604 Ha
75 - 0 α 0.50646 Ha
76 - 0 α 0.52025 Ha
77 - 0 α 0.5327 Ha
78 - 0 α 0.53865 Ha
79 - 0 α 0.54676 Ha
80 - 0 α 0.55941 Ha
81 - 0 α 0.56906 Ha
82 - 0 α 0.57669 Ha
83 - 0 α 0.57991 Ha
84 - 0 α 0.59267 Ha
85 - 0 α 0.59352 Ha
86 - 0 α 0.62038 Ha
87 - 0 α 0.62529 Ha
88 - 0 α 0.65335 Ha
89 - 0 α 0.66086 Ha
90 - 0 α 0.68178 Ha
91 - 0 α 0.70053 Ha
92 - 0 α 0.71277 Ha
93 - 0 α 0.73656 Ha
94 - 0 α 0.75417 Ha
95 - 0 α 0.78052 Ha
96 - 0 α 0.79282 Ha
97 - 0 α 0.79998 Ha
98 - 0 α 0.80246 Ha
99 - 0 α 0.81945 Ha
100 - 0 α 0.8231 Ha
101 - 0 α 0.84539 Ha
102 - 0 α 0.85066 Ha
103 - 0 α 0.86687 Ha
104 - 0 α 0.88319 Ha
105 - 0 α 0.89724 Ha
106 - 0 α 0.92256 Ha
107 - 0 α 0.9346 Ha
108 - 0 α 0.94138 Ha
109 - 0 α 0.95682 Ha
110 - 0 α 0.97289 Ha
111 - 0 α 0.98779 Ha
112 - 0 α 0.99151 Ha
113 - 0 α 1.02349 Ha
114 - 0 α 1.04242 Ha
115 - 0 α 1.05128 Ha
116 - 0 α 1.06488 Ha
117 - 0 α 1.09043 Ha
118 - 0 α 1.11136 Ha
119 - 0 α 1.1462 Ha
120 - 0 α 1.19368 Ha
121 - 0 α 1.20157 Ha
122 - 0 α 1.21313 Ha
123 - 0 α 1.24334 Ha
124 - 0 α 1.27485 Ha
125 - 0 α 1.28171 Ha
126 - 0 α 1.31489 Ha
127 - 0 α 1.33357 Ha
128 - 0 α 1.37407 Ha
129 - 0 α 1.38571 Ha
130 - 0 α 1.4081 Ha
131 - 0 α 1.41557 Ha
132 - 0 α 1.43508 Ha
133 - 0 α 1.45246 Ha
134 - 0 α 1.45951 Ha
135 - 0 α 1.48931 Ha
136 - 0 α 1.51974 Ha
137 - 0 α 1.54101 Ha
138 - 0 α 1.58801 Ha
139 - 0 α 1.65311 Ha
140 - 0 α 1.6931 Ha
141 - 0 α 1.70164 Ha
142 - 0 α 1.71291 Ha
143 - 0 α 1.71686 Ha
144 - 0 α 1.75665 Ha
145 - 0 α 1.76305 Ha
146 - 0 α 1.78447 Ha
147 - 0 α 1.80117 Ha
148 - 0 α 1.80435 Ha
149 - 0 α 1.82307 Ha
150 - 0 α 1.82424 Ha
151 - 0 α 1.86414 Ha
152 - 0 α 1.8792 Ha
153 - 0 α 1.89311 Ha
154 - 0 α 1.91833 Ha
155 - 0 α 1.92386 Ha
156 - 0 α 1.95407 Ha
157 - 0 α 1.97123 Ha
158 - 0 α 1.9834 Ha
159 - 0 α 2.01312 Ha
160 - 0 α 2.03489 Ha
161 - 0 α 2.05593 Ha
162 - 0 α 2.1081 Ha
163 - 0 α 2.11483 Ha
164 - 0 α 2.12978 Ha
165 - 0 α 2.14378 Ha
166 - 0 α 2.15026 Ha
167 - 0 α 2.18674 Ha
168 - 0 α 2.20553 Ha
169 - 0 α 2.23426 Ha
170 - 0 α 2.26839 Ha
171 - 0 α 2.30814 Ha
172 - 0 α 2.34344 Ha
173 - 0 α 2.3616 Ha
174 - 0 α 2.397 Ha
175 - 0 α 2.44024 Ha
176 - 0 α 2.49179 Ha
177 - 0 α 2.5212 Ha
178 - 0 α 2.56418 Ha
179 - 0 α 2.56469 Ha
180 - 0 α 2.57729 Ha
181 - 0 α 2.60757 Ha
182 - 0 α 2.62413 Ha
183 - 0 α 2.66893 Ha
184 - 0 α 2.69631 Ha
185 - 0 α 2.71931 Ha
186 - 0 α 2.7528 Ha
187 - 0 α 2.82455 Ha
188 - 0 α 2.83202 Ha
189 - 0 α 2.86939 Ha
190 - 0 α 2.90103 Ha
191 - 0 α 2.91479 Ha
192 - 0 α 2.94346 Ha
193 - 0 α 2.99831 Ha
194 - 0 α 3.05586 Ha
195 - 0 α 3.23925 Ha
196 - 0 α 3.38123 Ha
197 - 0 α 3.73638 Ha
198 - 0 α 3.80897 Ha
199 - 0 α 3.92362 Ha
200 - 0 α 3.98711 Ha
201 - 0 α 4.04639 Ha
202 - 0 α 4.07258 Ha
203 - 0 α 4.0935 Ha
204 - 0 α 4.11723 Ha
205 - 0 α 4.23294 Ha
206 - 0 α 4.33223 Ha
207 - 0 α 4.37007 Ha
208 - 0 α 4.40798 Ha
209 - 0 α 4.70592 Ha
210 - 1 β -19.18588 Ha
211 - 1 β -19.18383 Ha
212 - 1 β -19.15135 Ha
213 - 1 β -14.57807 Ha
214 - 1 β -10.27912 Ha
215 - 1 β -10.2672 Ha
216 - 1 β -10.25059 Ha
217 - 1 β -10.23531 Ha
218 - 1 β -10.23013 Ha
219 - 1 β -10.22915 Ha
220 - 1 β -10.2277 Ha
221 - 1 β -10.22668 Ha
222 - 1 β -10.22566 Ha
223 - 1 β -1.22788 Ha
224 - 1 β -1.05279 Ha
225 - 1 β -1.03182 Ha
226 - 1 β -0.90137 Ha
227 - 1 β -0.8203 Ha
228 - 1 β -0.81628 Ha
229 - 1 β -0.76069 Ha
230 - 1 β -0.71804 Ha
231 - 1 β -0.67144 Ha
232 - 1 β -0.6247 Ha
233 - 1 β -0.60634 Ha
234 - 1 β -0.57809 Ha
235 - 1 β -0.55355 Ha
236 - 1 β -0.53519 Ha
237 - 1 β -0.52034 Ha
238 - 1 β -0.51689 Ha
239 - 1 β -0.49813 Ha
240 - 1 β -0.47964 Ha
241 - 1 β -0.46027 Ha
242 - 1 β -0.45212 Ha
243 - 1 β -0.44299 Ha
244 - 1 β -0.41186 Ha
245 - 1 β -0.4006 Ha
246 - 1 β -0.39918 Ha
247 - 1 β -0.38283 Ha
248 - 1 β -0.37456 Ha
249 - 1 β -0.31436 Ha
250 - 1 β -0.31181 Ha
251 - 1 β -0.30272 Ha
252 - 1 β -0.29376 Ha
253 - 1 β -0.28678 Ha
254 - 1 β -0.26192 Ha
255 - 0 β -0.13464 Ha
256 - 0 β -0.13224 Ha
257 - 0 β -0.0785 Ha
258 - 0 β -0.00984 Ha
259 - 0 β 0.00641 Ha
260 - 0 β 0.03347 Ha
261 - 0 β 0.07559 Ha
262 - 0 β 0.11946 Ha
263 - 0 β 0.12281 Ha
264 - 0 β 0.13308 Ha
265 - 0 β 0.13692 Ha
266 - 0 β 0.16063 Ha
267 - 0 β 0.16489 Ha
268 - 0 β 0.1675 Ha
269 - 0 β 0.18513 Ha
270 - 0 β 0.22483 Ha
271 - 0 β 0.24394 Ha
272 - 0 β 0.25171 Ha
273 - 0 β 0.26702 Ha
274 - 0 β 0.29307 Ha
275 - 0 β 0.30365 Ha
276 - 0 β 0.34054 Ha
277 - 0 β 0.34806 Ha
278 - 0 β 0.36966 Ha
279 - 0 β 0.37939 Ha
280 - 0 β 0.45539 Ha
281 - 0 β 0.48033 Ha
282 - 0 β 0.48779 Ha
283 - 0 β 0.5017 Ha
284 - 0 β 0.51199 Ha
285 - 0 β 0.53615 Ha
286 - 0 β 0.53827 Ha
287 - 0 β 0.54948 Ha
288 - 0 β 0.55267 Ha
289 - 0 β 0.56523 Ha
290 - 0 β 0.5721 Ha
291 - 0 β 0.57771 Ha
292 - 0 β 0.58202 Ha
293 - 0 β 0.59638 Ha
294 - 0 β 0.6127 Ha
295 - 0 β 0.63334 Ha
296 - 0 β 0.63414 Ha
297 - 0 β 0.65665 Ha
298 - 0 β 0.66831 Ha
299 - 0 β 0.70017 Ha
300 - 0 β 0.70185 Ha
301 - 0 β 0.72137 Ha
302 - 0 β 0.74617 Ha
303 - 0 β 0.757 Ha
304 - 0 β 0.78478 Ha
305 - 0 β 0.7958 Ha
306 - 0 β 0.80304 Ha
307 - 0 β 0.80554 Ha
308 - 0 β 0.82111 Ha
309 - 0 β 0.82581 Ha
310 - 0 β 0.84932 Ha
311 - 0 β 0.85891 Ha
312 - 0 β 0.8739 Ha
313 - 0 β 0.88552 Ha
314 - 0 β 0.90068 Ha
315 - 0 β 0.9271 Ha
316 - 0 β 0.93817 Ha
317 - 0 β 0.94824 Ha
318 - 0 β 0.96339 Ha
319 - 0 β 0.98875 Ha
320 - 0 β 0.99223 Ha
321 - 0 β 1.00359 Ha
322 - 0 β 1.02824 Ha
323 - 0 β 1.04787 Ha
324 - 0 β 1.05495 Ha
325 - 0 β 1.06893 Ha
326 - 0 β 1.09445 Ha
327 - 0 β 1.1159 Ha
328 - 0 β 1.15055 Ha
329 - 0 β 1.19608 Ha
330 - 0 β 1.21017 Ha
331 - 0 β 1.21996 Ha
332 - 0 β 1.24932 Ha
333 - 0 β 1.28102 Ha
334 - 0 β 1.2847 Ha
335 - 0 β 1.32349 Ha
336 - 0 β 1.34822 Ha
337 - 0 β 1.38093 Ha
338 - 0 β 1.39875 Ha
339 - 0 β 1.41457 Ha
340 - 0 β 1.41838 Ha
341 - 0 β 1.43782 Ha
342 - 0 β 1.45529 Ha
343 - 0 β 1.46569 Ha
344 - 0 β 1.49476 Ha
345 - 0 β 1.52494 Ha
346 - 0 β 1.54548 Ha
347 - 0 β 1.5958 Ha
348 - 0 β 1.65529 Ha
349 - 0 β 1.69746 Ha
350 - 0 β 1.71353 Ha
351 - 0 β 1.72223 Ha
352 - 0 β 1.73544 Ha
353 - 0 β 1.76471 Ha
354 - 0 β 1.78033 Ha
355 - 0 β 1.8016 Ha
356 - 0 β 1.8071 Ha
357 - 0 β 1.81669 Ha
358 - 0 β 1.82856 Ha
359 - 0 β 1.84201 Ha
360 - 0 β 1.87612 Ha
361 - 0 β 1.89496 Ha
362 - 0 β 1.89651 Ha
363 - 0 β 1.92673 Ha
364 - 0 β 1.93604 Ha
365 - 0 β 1.95824 Ha
366 - 0 β 1.98117 Ha
367 - 0 β 1.98854 Ha
368 - 0 β 2.02641 Ha
369 - 0 β 2.04522 Ha
370 - 0 β 2.06333 Ha
371 - 0 β 2.11331 Ha
372 - 0 β 2.12082 Ha
373 - 0 β 2.13252 Ha
374 - 0 β 2.14883 Ha
375 - 0 β 2.15816 Ha
376 - 0 β 2.1997 Ha
377 - 0 β 2.21365 Ha
378 - 0 β 2.24124 Ha
379 - 0 β 2.2736 Ha
380 - 0 β 2.32419 Ha
381 - 0 β 2.35379 Ha
382 - 0 β 2.37633 Ha
383 - 0 β 2.40917 Ha
384 - 0 β 2.44623 Ha
385 - 0 β 2.50676 Ha
386 - 0 β 2.52834 Ha
387 - 0 β 2.56958 Ha
388 - 0 β 2.57427 Ha
389 - 0 β 2.58412 Ha
390 - 0 β 2.61062 Ha
391 - 0 β 2.63023 Ha
392 - 0 β 2.67216 Ha
393 - 0 β 2.70052 Ha
394 - 0 β 2.72325 Ha
395 - 0 β 2.76322 Ha
396 - 0 β 2.82869 Ha
397 - 0 β 2.83585 Ha
398 - 0 β 2.87122 Ha
399 - 0 β 2.90295 Ha
400 - 0 β 2.92052 Ha
401 - 0 β 2.94802 Ha
402 - 0 β 3.00434 Ha
403 - 0 β 3.05677 Ha
404 - 0 β 3.24207 Ha
405 - 0 β 3.38303 Ha
406 - 0 β 3.7382 Ha
407 - 0 β 3.82213 Ha
408 - 0 β 3.92425 Ha
409 - 0 β 3.9897 Ha
410 - 0 β 4.04959 Ha
411 - 0 β 4.07837 Ha
412 - 0 β 4.09727 Ha
413 - 0 β 4.11934 Ha
414 - 0 β 4.24538 Ha
415 - 0 β 4.33695 Ha
416 - 0 β 4.3803 Ha
417 - 0 β 4.42344 Ha
418 - 0 β 4.71012 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.21357  
2 C -0.06190  
3 C -0.20036  
4 C 0.00311  
5 C -0.04746  
6 C -0.06584  
7 H 0.13750  
8 N 0.25493  
9 O -0.20744  
10 O -0.21890  
11 C -0.39081  
12 C -0.44897  
13 C 0.17051  
14 O -0.41668  
15 H 0.07934  
16 H 0.11616  
17 H 0.13198  
18 H 0.12756  
19 H 0.12321  
20 H 0.12762  

Natural Population Analysis

Atom Symbol Charge
1 C -0.00132  
2 C -0.15223  
3 C 0.00978  
4 C -0.10907  
5 C 0.13216  
6 C -0.14057  
7 H 0.13971  
8 N 0.25076  
9 O -0.19217  
10 O -0.16603  
11 C 0.22677  
12 C 0.26950  
13 C 0.08484  
14 O -0.06949  
15 H 0.08095  
16 H 0.12428  
17 H 0.14528  
18 H 0.11954  
19 H 0.12637  
20 H 0.12095  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1S) - ********** Hartree
2 C1 Val(2S) - ********** Hartree
3 C1 Ryd(3S) - ********** Hartree
4 C1 Ryd(4S) - ********** Hartree
5 C1 Val(2p) - ********** Hartree
6 C1 Ryd(3p) - ********** Hartree
7 C1 Val(2p) - ********** Hartree
8 C1 Ryd(3p) - ********** Hartree
9 C1 Val(2p) - ********** Hartree
10 C1 Ryd(3p) - ********** Hartree
11 C1 Ryd(3d) - ********** Hartree
12 C1 Ryd(3d) - ********** Hartree
13 C1 Ryd(3d) - ********** Hartree
14 C1 Ryd(3d) - ********** Hartree
15 C1 Ryd(3d) - ********** Hartree
16 C2 Cor(1S) - ********** Hartree
17 C2 Val(2S) - ********** Hartree
18 C2 Ryd(3S) - ********** Hartree
19 C2 Ryd(4S) - ********** Hartree
20 C2 Val(2p) - ********** Hartree
21 C2 Ryd(3p) - ********** Hartree
22 C2 Val(2p) - ********** Hartree
23 C2 Ryd(3p) - ********** Hartree
24 C2 Val(2p) - ********** Hartree
25 C2 Ryd(3p) - ********** Hartree
26 C2 Ryd(3d) - ********** Hartree
27 C2 Ryd(3d) - ********** Hartree
28 C2 Ryd(3d) - ********** Hartree
29 C2 Ryd(3d) - ********** Hartree
30 C2 Ryd(3d) - ********** Hartree
31 C3 Cor(1S) - ********** Hartree
32 C3 Val(2S) - ********** Hartree
33 C3 Ryd(3S) - ********** Hartree
34 C3 Ryd(4S) - ********** Hartree
35 C3 Val(2p) - ********** Hartree
36 C3 Ryd(3p) - ********** Hartree
37 C3 Val(2p) - ********** Hartree
38 C3 Ryd(3p) - ********** Hartree
39 C3 Val(2p) - ********** Hartree
40 C3 Ryd(3p) - ********** Hartree
41 C3 Ryd(3d) - ********** Hartree
42 C3 Ryd(3d) - ********** Hartree
43 C3 Ryd(3d) - ********** Hartree
44 C3 Ryd(3d) - ********** Hartree
45 C3 Ryd(3d) - ********** Hartree
46 C4 Cor(1S) - ********** Hartree
47 C4 Val(2S) - ********** Hartree
48 C4 Ryd(3S) - ********** Hartree
49 C4 Ryd(4S) - ********** Hartree
50 C4 Val(2p) - ********** Hartree
51 C4 Ryd(3p) - ********** Hartree
52 C4 Val(2p) - ********** Hartree
53 C4 Ryd(3p) - ********** Hartree
54 C4 Val(2p) - ********** Hartree
55 C4 Ryd(3p) - ********** Hartree
56 C4 Ryd(3d) - ********** Hartree
57 C4 Ryd(3d) - ********** Hartree
58 C4 Ryd(3d) - ********** Hartree
59 C4 Ryd(3d) - ********** Hartree
60 C4 Ryd(3d) - ********** Hartree
61 C5 Cor(1S) - ********** Hartree
62 C5 Val(2S) - ********** Hartree
63 C5 Ryd(3S) - ********** Hartree
64 C5 Ryd(4S) - ********** Hartree
65 C5 Val(2p) - ********** Hartree
66 C5 Ryd(3p) - ********** Hartree
67 C5 Val(2p) - ********** Hartree
68 C5 Ryd(3p) - ********** Hartree
69 C5 Val(2p) - ********** Hartree
70 C5 Ryd(3p) - ********** Hartree
71 C5 Ryd(3d) - ********** Hartree
72 C5 Ryd(3d) - ********** Hartree
73 C5 Ryd(3d) - ********** Hartree
74 C5 Ryd(3d) - ********** Hartree
75 C5 Ryd(3d) - ********** Hartree
76 C6 Cor(1S) - ********** Hartree
77 C6 Val(2S) - ********** Hartree
78 C6 Ryd(3S) - ********** Hartree
79 C6 Ryd(4S) - ********** Hartree
80 C6 Val(2p) - ********** Hartree
81 C6 Ryd(3p) - ********** Hartree
82 C6 Val(2p) - ********** Hartree
83 C6 Ryd(3p) - ********** Hartree
84 C6 Val(2p) - ********** Hartree
85 C6 Ryd(3p) - ********** Hartree
86 C6 Ryd(3d) - ********** Hartree
87 C6 Ryd(3d) - ********** Hartree
88 C6 Ryd(3d) - ********** Hartree
89 C6 Ryd(3d) - ********** Hartree
90 C6 Ryd(3d) - ********** Hartree
91 H7 Val(1S) - ********** Hartree
92 H7 Ryd(2S) - ********** Hartree
93 N8 Cor(1S) - ********** Hartree
94 N8 Val(2S) - ********** Hartree
95 N8 Ryd(3S) - ********** Hartree
96 N8 Ryd(4S) - ********** Hartree
97 N8 Val(2p) - ********** Hartree
98 N8 Ryd(3p) - ********** Hartree
99 N8 Val(2p) - ********** Hartree
100 N8 Ryd(3p) - ********** Hartree
101 N8 Val(2p) - ********** Hartree
102 N8 Ryd(3p) - ********** Hartree
103 N8 Ryd(3d) - ********** Hartree
104 N8 Ryd(3d) - ********** Hartree
105 N8 Ryd(3d) - ********** Hartree
106 N8 Ryd(3d) - ********** Hartree
107 N8 Ryd(3d) - ********** Hartree
108 O9 Cor(1S) - ********** Hartree
109 O9 Val(2S) - ********** Hartree
110 O9 Ryd(3S) - ********** Hartree
111 O9 Ryd(4S) - ********** Hartree
112 O9 Val(2p) - ********** Hartree
113 O9 Ryd(3p) - ********** Hartree
114 O9 Val(2p) - ********** Hartree
115 O9 Ryd(3p) - ********** Hartree
116 O9 Val(2p) - ********** Hartree
117 O9 Ryd(3p) - ********** Hartree
118 O9 Ryd(3d) - ********** Hartree
119 O9 Ryd(3d) - ********** Hartree
120 O9 Ryd(3d) - ********** Hartree
121 O9 Ryd(3d) - ********** Hartree
122 O9 Ryd(3d) - ********** Hartree
123 O10 Cor(1S) - ********** Hartree
124 O10 Val(2S) - ********** Hartree
125 O10 Ryd(3S) - ********** Hartree
126 O10 Ryd(4S) - ********** Hartree
127 O10 Val(2p) - ********** Hartree
128 O10 Ryd(3p) - ********** Hartree
129 O10 Val(2p) - ********** Hartree
130 O10 Ryd(3p) - ********** Hartree
131 O10 Val(2p) - ********** Hartree
132 O10 Ryd(3p) - ********** Hartree
133 O10 Ryd(3d) - ********** Hartree
134 O10 Ryd(3d) - ********** Hartree
135 O10 Ryd(3d) - ********** Hartree
136 O10 Ryd(3d) - ********** Hartree
137 O10 Ryd(3d) - ********** Hartree
138 C11 Cor(1S) - ********** Hartree
139 C11 Val(2S) - ********** Hartree
140 C11 Ryd(3S) - ********** Hartree
141 C11 Ryd(4S) - ********** Hartree
142 C11 Val(2p) - ********** Hartree
143 C11 Ryd(3p) - ********** Hartree
144 C11 Val(2p) - ********** Hartree
145 C11 Ryd(3p) - ********** Hartree
146 C11 Val(2p) - ********** Hartree
147 C11 Ryd(3p) - ********** Hartree
148 C11 Ryd(3d) - ********** Hartree
149 C11 Ryd(3d) - ********** Hartree
150 C11 Ryd(3d) - ********** Hartree
151 C11 Ryd(3d) - ********** Hartree
152 C11 Ryd(3d) - ********** Hartree
153 C12 Cor(1S) - ********** Hartree
154 C12 Val(2S) - ********** Hartree
155 C12 Ryd(3S) - ********** Hartree
156 C12 Ryd(4S) - ********** Hartree
157 C12 Val(2p) - ********** Hartree
158 C12 Ryd(3p) - ********** Hartree
159 C12 Val(2p) - ********** Hartree
160 C12 Ryd(3p) - ********** Hartree
161 C12 Val(2p) - ********** Hartree
162 C12 Ryd(3p) - ********** Hartree
163 C12 Ryd(3d) - ********** Hartree
164 C12 Ryd(3d) - ********** Hartree
165 C12 Ryd(3d) - ********** Hartree
166 C12 Ryd(3d) - ********** Hartree
167 C12 Ryd(3d) - ********** Hartree
168 C13 Cor(1S) - ********** Hartree
169 C13 Val(2S) - ********** Hartree
170 C13 Ryd(3S) - ********** Hartree
171 C13 Ryd(4S) - ********** Hartree
172 C13 Val(2p) - ********** Hartree
173 C13 Ryd(3p) - ********** Hartree
174 C13 Val(2p) - ********** Hartree
175 C13 Ryd(3p) - ********** Hartree
176 C13 Val(2p) - ********** Hartree
177 C13 Ryd(3p) - ********** Hartree
178 C13 Ryd(3d) - ********** Hartree
179 C13 Ryd(3d) - ********** Hartree
180 C13 Ryd(3d) - ********** Hartree
181 C13 Ryd(3d) - ********** Hartree
182 C13 Ryd(3d) - ********** Hartree
183 O14 Cor(1S) - ********** Hartree
184 O14 Val(2S) - ********** Hartree
185 O14 Ryd(3S) - ********** Hartree
186 O14 Ryd(4S) - ********** Hartree
187 O14 Val(2p) - ********** Hartree
188 O14 Ryd(3p) - ********** Hartree
189 O14 Val(2p) - ********** Hartree
190 O14 Ryd(3p) - ********** Hartree
191 O14 Val(2p) - ********** Hartree
192 O14 Ryd(3p) - ********** Hartree
193 O14 Ryd(3d) - ********** Hartree
194 O14 Ryd(3d) - ********** Hartree
195 O14 Ryd(3d) - ********** Hartree
196 O14 Ryd(3d) - ********** Hartree
197 O14 Ryd(3d) - ********** Hartree
198 H15 Val(1S) - ********** Hartree
199 H15 Ryd(2S) - ********** Hartree
200 H16 Val(1S) - ********** Hartree
201 H16 Ryd(2S) - ********** Hartree
202 H17 Val(1S) - ********** Hartree
203 H17 Ryd(2S) - ********** Hartree
204 H18 Val(1S) - ********** Hartree
205 H18 Ryd(2S) - ********** Hartree
206 H19 Val(1S) - ********** Hartree
207 H19 Ryd(2S) - ********** Hartree
208 H20 Val(1S) - ********** Hartree
209 H20 Ryd(2S) - ********** Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 BD(1)C1(C2) 1s(34.82%)p1.87(65.15%)d0.00(0.04%) α ********** Hartree
2 BD(1)C2(C1) 2s(34.57%)p1.89(65.39%)d0.00(0.04%) α ********** Hartree
3 BD(1)C1(C6) 1s(34.86%)p1.87(65.10%)d0.00(0.04%) α ********** Hartree
4 BD(1)C6(C1) 6s(35.66%)p1.80(64.30%)d0.00(0.04%) α ********** Hartree
5 BD(2)C1(C6) 1s(0.00%)p1.00(99.97%)d0.00(0.03%) α ********** Hartree
6 BD(2)C6(C1) 6s(0.00%)p1.00(99.93%)d0.00(0.07%) α ********** Hartree
7 BD(1)C1(H20) 1s(30.29%)p2.30(69.66%)d0.00(0.05%) α ********** Hartree
8 BD(1)H20(C1) 20s(100.00%) α ********** Hartree
9 BD(1)C2(C3) 2s(35.40%)p1.82(64.55%)d0.00(0.04%) α ********** Hartree
10 BD(1)C3(C2) 3s(36.49%)p1.74(63.47%)d0.00(0.04%) α ********** Hartree
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.93%)d0.00(0.07%) α ********** Hartree
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) α ********** Hartree
13 BD(1)C2(H19) 2s(29.99%)p2.33(69.95%)d0.00(0.05%) α ********** Hartree
14 BD(1)H19(C2) 19s(100.00%) α ********** Hartree
15 BD(1)C3(C4) 3s(33.70%)p1.97(66.25%)d0.00(0.04%) α ********** Hartree
16 BD(1)C4(C3) 4s(32.19%)p2.11(67.77%)d0.00(0.04%) α ********** Hartree
17 BD(1)C3(H18) 3s(29.76%)p2.36(70.19%)d0.00(0.05%) α ********** Hartree
18 BD(1)H18(C3) 18s(100.00%) α ********** Hartree
19 BD(1)C4(C5) 4s(32.72%)p2.06(67.24%)d0.00(0.04%) α ********** Hartree
20 BD(1)C5(C4) 5s(37.64%)p1.66(62.33%)d0.00(0.03%) α ********** Hartree
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%) α ********** Hartree
22 BD(2)C5(C4) 5s(0.00%)p1.00(100.00%)d0.00(0.00%) α ********** Hartree
23 BD(1)C4(C11) 4s(35.03%)p1.85(64.94%)d0.00(0.03%) α ********** Hartree
24 BD(1)C11(C4) 11s(36.00%)p1.78(63.96%)d0.00(0.04%) α ********** Hartree
25 BD(1)C5(C6) 5s(37.59%)p1.66(62.38%)d0.00(0.03%) α ********** Hartree
26 BD(1)C6(C5) 6s(33.79%)p1.96(66.16%)d0.00(0.05%) α ********** Hartree
27 BD(1)C5(N8) 5s(24.71%)p3.04(75.16%)d0.01(0.13%) α ********** Hartree
28 BD(1)N8(C5) 8s(36.54%)p1.74(63.43%)d0.00(0.03%) α ********** Hartree
29 BD(1)C6(H7) 6s(30.52%)p2.28(69.44%)d0.00(0.05%) α ********** Hartree
30 BD(1)H7(C6) 7s(100.00%) α ********** Hartree
31 BD(1)N8(O9) 8s(31.66%)p2.15(68.23%)d0.00(0.10%) α ********** Hartree
32 BD(1)O9(N8) 9s(24.86%)p3.02(75.00%)d0.01(0.14%) α ********** Hartree
33 BD(1)N8(O10) 8s(31.66%)p2.16(68.24%)d0.00(0.10%) α ********** Hartree
34 BD(1)O10(N8) 10s(24.91%)p3.01(74.94%)d0.01(0.14%) α ********** Hartree
35 BD(1)C11(C12) 11s(32.87%)p2.04(67.09%)d0.00(0.03%) α ********** Hartree
36 BD(1)C12(C11) 12s(34.59%)p1.89(65.38%)d0.00(0.03%) α ********** Hartree
37 BD(1)C11(H17) 11s(31.11%)p2.21(68.84%)d0.00(0.05%) α ********** Hartree
38 BD(1)H17(C11) 17s(100.00%) α ********** Hartree
39 BD(1)C12(C13) 12s(35.19%)p1.84(64.77%)d0.00(0.04%) α ********** Hartree
40 BD(1)C13(C12) 13s(36.83%)p1.71(63.12%)d0.00(0.05%) α ********** Hartree
41 BD(1)C12(H16) 12s(30.15%)p2.31(69.80%)d0.00(0.05%) α ********** Hartree
42 BD(1)H16(C12) 16s(100.00%) α ********** Hartree
43 BD(1)C13(O14) 13s(30.75%)p2.25(69.13%)d0.00(0.12%) α ********** Hartree
44 BD(1)O14(C13) 14s(39.38%)p1.53(60.27%)d0.01(0.35%) α ********** Hartree
45 BD(1)C13(H15) 13s(32.51%)p2.07(67.42%)d0.00(0.07%) α ********** Hartree
46 BD(1)H15(C13) 15s(100.00%) α ********** Hartree
47 CR(1)C1 s(100.00%)p0.00(0.00%) α ********** Hartree
48 CR(1)C2 s(100.00%)p0.00(0.00%) α ********** Hartree
49 CR(1)C3 s(100.00%)p0.00(0.00%) α ********** Hartree
50 CR(1)C4 s(100.00%)p0.00(0.00%) α ********** Hartree
51 CR(1)C5 s(100.00%) α ********** Hartree
52 CR(1)C6 s(100.00%)p0.00(0.00%) α ********** Hartree
53 CR(1)N8 s(100.00%) α ********** Hartree
54 CR(1)O9 s(100.00%)p0.00(0.00%) α ********** Hartree
55 CR(1)O10 s(100.00%)p0.00(0.00%) α ********** Hartree
56 CR(1)C11 s(100.00%)p0.00(0.00%) α ********** Hartree
57 CR(1)C12 s(100.00%)p0.00(0.00%) α ********** Hartree
58 CR(1)C13 s(100.00%)p0.00(0.00%) α ********** Hartree
59 CR(1)O14 s(100.00%)p0.00(0.00%) α ********** Hartree
60 LP*(1)N8 s(0.00%)p1.00(99.98%)d0.00(0.02%) α ********** Hartree
61 LP(1)O9 s(74.65%)p0.34(25.34%)d0.00(0.00%) α ********** Hartree
62 LP(2)O9 s(0.62%)p99.99(99.28%)d0.15(0.09%) α ********** Hartree
63 LP(3)O9 s(0.00%)p1.00(99.80%)d0.00(0.20%) α ********** Hartree
64 LP(1)O10 s(75.14%)p0.33(24.86%)d0.00(0.01%) α ********** Hartree
65 LP(2)O10 s(0.06%)p99.99(99.84%)d1.54(0.10%) α ********** Hartree
66 LP(3)O10 s(0.00%)p1.00(99.80%)d0.00(0.20%) α ********** Hartree
67 LP(1)C11 s(0.04%)p99.99(99.95%)d0.41(0.01%) α ********** Hartree
68 LP(1)C12 s(0.08%)p99.99(99.89%)d0.25(0.02%) α ********** Hartree
69 LP*(1)C13 s(0.00%)p1.00(99.95%)d0.00(0.05%) α ********** Hartree
70 LP(1)O14 s(60.61%)p0.65(39.34%)d0.00(0.05%) α ********** Hartree
71 LP(2)O14 s(0.01%)p1.00(99.79%)d0.00(0.20%) α ********** Hartree
72 LP(3)O14 s(0.00%)p1.00(99.73%)d0.00(0.26%) α ********** Hartree
73 RY*(1)C1 s(0.39%)p99.99(91.87%)d19.69(7.73%) α ********** Hartree
74 RY*(2)C1 s(0.26%)p99.99(98.50%)d4.80(1.24%) α ********** Hartree
75 RY*(3)C1 s(0.00%)p1.00(90.95%)d0.10(9.05%) α ********** Hartree
76 RY*(4)C1 s(0.02%)p99.99(1.70%)d99.99(98.28%) α ********** Hartree
77 RY*(5)C1 s(97.60%)p0.00(0.35%)d0.02(2.06%) α ********** Hartree
78 RY*(6)C1 s(1.56%)p0.80(1.25%)d62.43(97.19%) α ********** Hartree
79 RY*(7)C1 s(97.49%)p0.00(0.13%)d0.02(2.37%) α ********** Hartree
80 RY*(8)C1 s(0.96%)p7.35(7.09%)d95.35(91.95%) α ********** Hartree
81 RY*(9)C1 s(1.72%)p4.62(7.95%)d52.51(90.33%) α ********** Hartree
82 RY*(10)C1 s(0.03%)p10.68(0.34%)d99.99(99.63%) α ********** Hartree
83 RY*(1)C2 s(0.24%)p99.99(92.38%)d30.77(7.38%) α ********** Hartree
84 RY*(2)C2 s(0.77%)p99.99(98.16%)d1.39(1.07%) α ********** Hartree
85 RY*(3)C2 s(0.00%)p1.00(7.96%)d11.56(92.04%) α ********** Hartree
86 RY*(4)C2 s(0.08%)p99.99(84.35%)d99.99(15.57%) α ********** Hartree
87 RY*(5)C2 s(97.16%)p0.01(0.86%)d0.02(1.99%) α ********** Hartree
88 RY*(6)C2 s(0.72%)p1.53(1.11%)d99.99(98.16%) α ********** Hartree
89 RY*(7)C2 s(99.25%)p0.00(0.02%)d0.01(0.73%) α ********** Hartree
90 RY*(8)C2 s(0.02%)p99.99(7.68%)d99.99(92.30%) α ********** Hartree
91 RY*(9)C2 s(1.75%)p4.34(7.58%)d51.96(90.68%) α ********** Hartree
92 RY*(10)C2 s(0.05%)p1.26(0.07%)d99.99(99.88%) α ********** Hartree
93 RY*(1)C3 s(0.05%)p99.99(92.46%)d99.99(7.49%) α ********** Hartree
94 RY*(2)C3 s(0.22%)p99.99(97.37%)d10.93(2.41%) α ********** Hartree
95 RY*(3)C3 s(0.24%)p99.99(94.68%)d20.75(5.08%) α ********** Hartree
96 RY*(4)C3 s(0.20%)p16.45(3.29%)d99.99(96.51%) α ********** Hartree
97 RY*(5)C3 s(93.45%)p0.01(0.87%)d0.06(5.67%) α ********** Hartree
98 RY*(6)C3 s(5.65%)p0.32(1.82%)d16.37(92.52%) α ********** Hartree
99 RY*(7)C3 s(0.03%)p57.02(1.93%)d99.99(98.04%) α ********** Hartree
100 RY*(8)C3 s(97.96%)p0.00(0.12%)d0.02(1.91%) α ********** Hartree
101 RY*(9)C3 s(1.29%)p5.48(7.05%)d71.28(91.66%) α ********** Hartree
102 RY*(10)C3 s(0.94%)p0.56(0.52%)d99.99(98.54%) α ********** Hartree
103 RY*(1)C4 s(0.19%)p99.99(97.36%)d13.16(2.46%) α ********** Hartree
104 RY*(2)C4 s(0.71%)p99.99(94.50%)d6.70(4.79%) α ********** Hartree
105 RY*(3)C4 s(0.15%)p59.49(8.66%)d99.99(91.19%) α ********** Hartree
106 RY*(4)C4 s(0.64%)p10.02(6.39%)d99.99(92.98%) α ********** Hartree
107 RY*(5)C4 s(94.78%)p0.01(0.67%)d0.05(4.55%) α ********** Hartree
108 RY*(6)C4 s(0.00%)p1.00(84.42%)d0.18(15.58%) α ********** Hartree
109 RY*(7)C4 s(12.08%)p0.24(2.84%)d7.05(85.08%) α ********** Hartree
110 RY*(8)C4 s(5.99%)p0.65(3.87%)d15.05(90.14%) α ********** Hartree
111 RY*(9)C4 s(70.52%)p0.02(1.25%)d0.40(28.23%) α ********** Hartree
112 RY*(10)C4 s(15.01%)p0.01(0.13%)d5.65(84.85%) α ********** Hartree
113 RY*(1)C5 s(0.11%)p99.99(99.26%)d5.81(0.63%) α ********** Hartree
114 RY*(2)C5 s(1.27%)p71.97(91.66%)d5.55(7.07%) α ********** Hartree
115 RY*(3)C5 s(0.03%)p99.99(97.74%)d69.99(2.23%) α ********** Hartree
116 RY*(4)C5 s(97.55%)p0.02(1.52%)d0.01(0.92%) α ********** Hartree
117 RY*(5)C5 s(0.04%)p20.92(0.84%)d99.99(99.12%) α ********** Hartree
118 RY*(6)C5 s(0.03%)p50.67(1.27%)d99.99(98.70%) α ********** Hartree
119 RY*(7)C5 s(1.39%)p0.51(0.71%)d70.52(97.91%) α ********** Hartree
120 RY*(8)C5 s(0.38%)p17.86(6.82%)d99.99(92.80%) α ********** Hartree
121 RY*(9)C5 s(77.84%)p0.00(0.24%)d0.28(21.92%) α ********** Hartree
122 RY*(10)C5 s(21.42%)p0.00(0.08%)d3.66(78.50%) α ********** Hartree
123 RY*(1)C6 s(0.07%)p99.99(97.47%)d35.14(2.46%) α ********** Hartree
124 RY*(2)C6 s(0.26%)p99.99(96.17%)d13.51(3.56%) α ********** Hartree
125 RY*(3)C6 s(0.03%)p99.99(20.01%)d99.99(79.97%) α ********** Hartree
126 RY*(4)C6 s(0.38%)p99.99(74.28%)d66.92(25.34%) α ********** Hartree
127 RY*(5)C6 s(94.96%)p0.01(0.53%)d0.05(4.51%) α ********** Hartree
128 RY*(6)C6 s(2.20%)p0.69(1.53%)d43.70(96.27%) α ********** Hartree
129 RY*(7)C6 s(99.10%)p0.00(0.11%)d0.01(0.79%) α ********** Hartree
130 RY*(8)C6 s(2.16%)p2.02(4.36%)d43.21(93.47%) α ********** Hartree
131 RY*(9)C6 s(0.77%)p7.02(5.40%)d99.99(93.83%) α ********** Hartree
132 RY*(10)C6 s(0.09%)p3.41(0.32%)d99.99(99.59%) α ********** Hartree
133 RY*(1)H7 s(100.00%) α ********** Hartree
134 RY*(1)N8 s(0.08%)p99.99(97.01%)d37.17(2.91%) α ********** Hartree
135 RY*(2)N8 s(8.21%)p7.09(58.26%)d4.08(33.53%) α ********** Hartree
136 RY*(3)N8 s(0.06%)p0.15(0.01%)d99.99(99.94%) α ********** Hartree
137 RY*(4)N8 s(18.29%)p0.99(18.11%)d3.48(63.60%) α ********** Hartree
138 RY*(5)N8 s(0.37%)p10.90(4.06%)d99.99(95.57%) α ********** Hartree
139 RY*(6)N8 s(0.00%)p1.00(13.90%)d6.19(86.10%) α ********** Hartree
140 RY*(7)N8 s(82.28%)p0.02(1.78%)d0.19(15.94%) α ********** Hartree
141 RY*(8)N8 s(72.97%)p0.31(22.46%)d0.06(4.57%) α ********** Hartree
142 RY*(9)N8 s(1.91%)p44.22(84.45%)d7.14(13.64%) α ********** Hartree
143 RY*(10)N8 s(15.96%)p0.01(0.09%)d5.26(83.95%) α ********** Hartree
144 RY*(1)O9 s(2.06%)p45.80(94.51%)d1.66(3.43%) α ********** Hartree
145 RY*(2)O9 s(0.11%)p99.99(95.30%)d41.79(4.59%) α ********** Hartree
146 RY*(3)O9 s(78.57%)p0.19(14.89%)d0.08(6.54%) α ********** Hartree
147 RY*(4)O9 s(22.61%)p2.60(58.88%)d0.82(18.52%) α ********** Hartree
148 RY*(5)O9 s(77.93%)p0.13(10.06%)d0.15(12.00%) α ********** Hartree
149 RY*(6)O9 s(3.77%)p0.72(2.70%)d24.83(93.54%) α ********** Hartree
150 RY*(7)O9 s(0.53%)p6.88(3.67%)d99.99(95.79%) α ********** Hartree
151 RY*(8)O9 s(0.22%)p11.88(2.62%)d99.99(97.16%) α ********** Hartree
152 RY*(9)O9 s(7.77%)p2.29(17.76%)d9.58(74.47%) α ********** Hartree
153 RY*(10)O9 s(6.28%)p0.03(0.19%)d14.89(93.52%) α ********** Hartree
154 RY*(1)O10 s(4.99%)p18.19(90.75%)d0.85(4.26%) α ********** Hartree
155 RY*(2)O10 s(0.04%)p99.99(95.43%)d99.99(4.53%) α ********** Hartree
156 RY*(3)O10 s(72.80%)p0.27(19.93%)d0.10(7.27%) α ********** Hartree
157 RY*(4)O10 s(18.84%)p3.33(62.73%)d0.98(18.43%) α ********** Hartree
158 RY*(5)O10 s(2.36%)p0.97(2.28%)d40.48(95.36%) α ********** Hartree
159 RY*(6)O10 s(6.27%)p1.62(10.14%)d13.32(83.58%) α ********** Hartree
160 RY*(7)O10 s(76.73%)p0.17(12.96%)d0.13(10.30%) α ********** Hartree
161 RY*(8)O10 s(0.52%)p8.18(4.22%)d99.99(95.27%) α ********** Hartree
162 RY*(9)O10 s(8.92%)p0.19(1.68%)d10.02(89.40%) α ********** Hartree
163 RY*(10)O10 s(8.41%)p0.05(0.44%)d10.84(91.15%) α ********** Hartree
164 RY*(1)C11 s(1.28%)p76.24(97.33%)d1.09(1.39%) α ********** Hartree
165 RY*(2)C11 s(1.04%)p89.65(92.99%)d5.76(5.97%) α ********** Hartree
166 RY*(3)C11 s(31.91%)p0.17(5.43%)d1.96(62.66%) α ********** Hartree
167 RY*(4)C11 s(4.89%)p18.34(89.68%)d1.11(5.43%) α ********** Hartree
168 RY*(5)C11 s(5.69%)p0.10(0.57%)d16.48(93.74%) α ********** Hartree
169 RY*(6)C11 s(51.18%)p0.04(1.90%)d0.92(46.92%) α ********** Hartree
170 RY*(7)C11 s(9.44%)p0.96(9.08%)d8.63(81.48%) α ********** Hartree
171 RY*(8)C11 s(0.72%)p2.06(1.49%)d99.99(97.79%) α ********** Hartree
172 RY*(9)C11 s(93.69%)p0.02(1.44%)d0.05(4.87%) α ********** Hartree
173 RY*(10)C11 s(0.15%)p1.58(0.24%)d99.99(99.61%) α ********** Hartree
174 RY*(1)C12 s(0.81%)p99.99(94.43%)d5.85(4.75%) α ********** Hartree
175 RY*(2)C12 s(0.29%)p99.99(95.39%)d14.66(4.31%) α ********** Hartree
176 RY*(3)C12 s(47.89%)p0.08(3.89%)d1.01(48.22%) α ********** Hartree
177 RY*(4)C12 s(33.35%)p0.99(33.09%)d1.01(33.57%) α ********** Hartree
178 RY*(5)C12 s(8.16%)p8.06(65.74%)d3.20(26.10%) α ********** Hartree
179 RY*(6)C12 s(0.48%)p4.91(2.37%)d99.99(97.15%) α ********** Hartree
180 RY*(7)C12 s(15.48%)p0.14(2.22%)d5.32(82.30%) α ********** Hartree
181 RY*(8)C12 s(8.91%)p0.22(1.92%)d10.00(89.16%) α ********** Hartree
182 RY*(9)C12 s(84.42%)p0.00(0.29%)d0.18(15.30%) α ********** Hartree
183 RY*(10)C12 s(0.19%)p4.23(0.82%)d99.99(98.98%) α ********** Hartree
184 RY*(1)C13 s(12.56%)p6.84(85.92%)d0.12(1.52%) α ********** Hartree
185 RY*(2)C13 s(27.12%)p0.49(13.35%)d2.20(59.53%) α ********** Hartree
186 RY*(3)C13 s(20.14%)p3.49(70.32%)d0.47(9.54%) α ********** Hartree
187 RY*(4)C13 s(0.47%)p4.83(2.28%)d99.99(97.25%) α ********** Hartree
188 RY*(5)C13 s(30.76%)p0.82(25.27%)d1.43(43.97%) α ********** Hartree
189 RY*(6)C13 s(84.42%)p0.08(6.74%)d0.10(8.84%) α ********** Hartree
190 RY*(7)C13 s(6.36%)p14.49(92.14%)d0.24(1.51%) α ********** Hartree
191 RY*(8)C13 s(6.62%)p0.45(2.99%)d13.65(90.39%) α ********** Hartree
192 RY*(9)C13 s(11.15%)p0.12(1.32%)d7.85(87.52%) α ********** Hartree
193 RY*(10)C13 s(0.30%)p0.20(0.06%)d99.99(99.64%) α ********** Hartree
194 RY*(1)O14 s(1.70%)p57.94(98.22%)d0.05(0.09%) α ********** Hartree
195 RY*(2)O14 s(0.10%)p99.99(97.27%)d26.76(2.63%) α ********** Hartree
196 RY*(3)O14 s(38.02%)p1.20(45.56%)d0.43(16.42%) α ********** Hartree
197 RY*(4)O14 s(49.62%)p0.01(0.27%)d1.01(50.11%) α ********** Hartree
198 RY*(5)O14 s(40.75%)p1.19(48.65%)d0.26(10.60%) α ********** Hartree
199 RY*(6)O14 s(1.41%)p3.21(4.51%)d66.91(94.09%) α ********** Hartree
200 RY*(7)O14 s(51.95%)p0.01(0.26%)d0.92(47.78%) α ********** Hartree
201 RY*(8)O14 s(0.80%)p1.61(1.28%)d99.99(97.93%) α ********** Hartree
202 RY*(9)O14 s(10.88%)p0.24(2.57%)d7.95(86.55%) α ********** Hartree
203 RY*(10)O14 s(4.78%)p0.47(2.27%)d19.45(92.95%) α ********** Hartree
204 RY*(1)H15 s(100.00%) α ********** Hartree
205 RY*(1)H16 s(100.00%) α ********** Hartree
206 RY*(1)H17 s(100.00%) α ********** Hartree
207 RY*(1)H18 s(100.00%) α ********** Hartree
208 RY*(1)H19 s(100.00%) α ********** Hartree
209 RY*(1)H20 s(100.00%) α ********** Hartree
210 BD(1)C1(C2) 1s(34.82%)p1.87(65.15%)d0.00(0.04%) α ********** Hartree
211 BD(1)C2(C1) 2s(34.57%)p1.89(65.39%)d0.00(0.04%) α ********** Hartree
212 BD(1)C1(C6) 1s(34.86%)p1.87(65.10%)d0.00(0.04%) α ********** Hartree
213 BD(1)C6(C1) 6s(35.66%)p1.80(64.30%)d0.00(0.04%) α ********** Hartree
214 BD(2)C1(C6) 1s(0.00%)p1.00(99.97%)d0.00(0.03%) α ********** Hartree
215 BD(2)C6(C1) 6s(0.00%)p1.00(99.93%)d0.00(0.07%) α ********** Hartree
216 BD(1)C1(H20) 1s(30.29%)p2.30(69.66%)d0.00(0.05%) α ********** Hartree
217 BD(1)H20(C1) 20s(100.00%) α ********** Hartree
218 BD(1)C2(C3) 2s(35.40%)p1.82(64.55%)d0.00(0.04%) α ********** Hartree
219 BD(1)C3(C2) 3s(36.49%)p1.74(63.47%)d0.00(0.04%) α ********** Hartree
220 BD(2)C2(C3) 2s(0.00%)p1.00(99.93%)d0.00(0.07%) α ********** Hartree
221 BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) α ********** Hartree
222 BD(1)C2(H19) 2s(29.99%)p2.33(69.95%)d0.00(0.05%) α ********** Hartree
223 BD(1)H19(C2) 19s(100.00%) α ********** Hartree
224 BD(1)C3(C4) 3s(33.70%)p1.97(66.25%)d0.00(0.04%) α ********** Hartree
225 BD(1)C4(C3) 4s(32.19%)p2.11(67.77%)d0.00(0.04%) α ********** Hartree
226 BD(1)C3(H18) 3s(29.76%)p2.36(70.19%)d0.00(0.05%) α ********** Hartree
227 BD(1)H18(C3) 18s(100.00%) α ********** Hartree
228 BD(1)C4(C5) 4s(32.72%)p2.06(67.24%)d0.00(0.04%) α ********** Hartree
229 BD(1)C5(C4) 5s(37.64%)p1.66(62.33%)d0.00(0.03%) α ********** Hartree
230 BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%) α ********** Hartree
231 BD(2)C5(C4) 5s(0.00%)p1.00(100.00%)d0.00(0.00%) α ********** Hartree
232 BD(1)C4(C11) 4s(35.03%)p1.85(64.94%)d0.00(0.03%) α ********** Hartree
233 BD(1)C11(C4) 11s(36.00%)p1.78(63.96%)d0.00(0.04%) α ********** Hartree
234 BD(1)C5(C6) 5s(37.59%)p1.66(62.38%)d0.00(0.03%) α ********** Hartree
235 BD(1)C6(C5) 6s(33.79%)p1.96(66.16%)d0.00(0.05%) α ********** Hartree
236 BD(1)C5(N8) 5s(24.71%)p3.04(75.16%)d0.01(0.13%) α ********** Hartree
237 BD(1)N8(C5) 8s(36.54%)p1.74(63.43%)d0.00(0.03%) α ********** Hartree
238 BD(1)C6(H7) 6s(30.52%)p2.28(69.44%)d0.00(0.05%) α ********** Hartree
239 BD(1)H7(C6) 7s(100.00%) α ********** Hartree
240 BD(1)N8(O9) 8s(31.66%)p2.15(68.23%)d0.00(0.10%) α ********** Hartree
241 BD(1)O9(N8) 9s(24.86%)p3.02(75.00%)d0.01(0.14%) α ********** Hartree
242 BD(1)N8(O10) 8s(31.66%)p2.16(68.24%)d0.00(0.10%) α ********** Hartree
243 BD(1)O10(N8) 10s(24.91%)p3.01(74.94%)d0.01(0.14%) α ********** Hartree
244 BD(1)C11(C12) 11s(32.87%)p2.04(67.09%)d0.00(0.03%) α ********** Hartree
245 BD(1)C12(C11) 12s(34.59%)p1.89(65.38%)d0.00(0.03%) α ********** Hartree
246 BD(1)C11(H17) 11s(31.11%)p2.21(68.84%)d0.00(0.05%) α ********** Hartree
247 BD(1)H17(C11) 17s(100.00%) α ********** Hartree
248 BD(1)C12(C13) 12s(35.19%)p1.84(64.77%)d0.00(0.04%) α ********** Hartree
249 BD(1)C13(C12) 13s(36.83%)p1.71(63.12%)d0.00(0.05%) α ********** Hartree
250 BD(1)C12(H16) 12s(30.15%)p2.31(69.80%)d0.00(0.05%) α ********** Hartree
251 BD(1)H16(C12) 16s(100.00%) α ********** Hartree
252 BD(1)C13(O14) 13s(30.75%)p2.25(69.13%)d0.00(0.12%) α ********** Hartree
253 BD(1)O14(C13) 14s(39.38%)p1.53(60.27%)d0.01(0.35%) α ********** Hartree
254 BD(1)C13(H15) 13s(32.51%)p2.07(67.42%)d0.00(0.07%) α ********** Hartree
255 BD(1)H15(C13) 15s(100.00%) α ********** Hartree
256 CR(1)C1 s(100.00%)p0.00(0.00%) α ********** Hartree
257 CR(1)C2 s(100.00%)p0.00(0.00%) α ********** Hartree
258 CR(1)C3 s(100.00%)p0.00(0.00%) α ********** Hartree
259 CR(1)C4 s(100.00%)p0.00(0.00%) α ********** Hartree
260 CR(1)C5 s(100.00%) α ********** Hartree
261 CR(1)C6 s(100.00%)p0.00(0.00%) α ********** Hartree
262 CR(1)N8 s(100.00%) α ********** Hartree
263 CR(1)O9 s(100.00%)p0.00(0.00%) α ********** Hartree
264 CR(1)O10 s(100.00%)p0.00(0.00%) α ********** Hartree
265 CR(1)C11 s(100.00%)p0.00(0.00%) α ********** Hartree
266 CR(1)C12 s(100.00%)p0.00(0.00%) α ********** Hartree
267 CR(1)C13 s(100.00%)p0.00(0.00%) α ********** Hartree
268 CR(1)O14 s(100.00%)p0.00(0.00%) α ********** Hartree
269 LP*(1)N8 s(0.00%)p1.00(99.98%)d0.00(0.02%) α ********** Hartree
270 LP(1)O9 s(74.65%)p0.34(25.34%)d0.00(0.00%) α ********** Hartree
271 LP(2)O9 s(0.62%)p99.99(99.28%)d0.15(0.09%) α ********** Hartree
272 LP(3)O9 s(0.00%)p1.00(99.80%)d0.00(0.20%) α ********** Hartree
273 LP(1)O10 s(75.14%)p0.33(24.86%)d0.00(0.01%) α ********** Hartree
274 LP(2)O10 s(0.06%)p99.99(99.84%)d1.54(0.10%) α ********** Hartree
275 LP(3)O10 s(0.00%)p1.00(99.80%)d0.00(0.20%) α ********** Hartree
276 LP(1)C11 s(0.04%)p99.99(99.95%)d0.41(0.01%) α ********** Hartree
277 LP(1)C12 s(0.08%)p99.99(99.89%)d0.25(0.02%) α ********** Hartree
278 LP*(1)C13 s(0.00%)p1.00(99.95%)d0.00(0.05%) α ********** Hartree
279 LP(1)O14 s(60.61%)p0.65(39.34%)d0.00(0.05%) α ********** Hartree
280 LP(2)O14 s(0.01%)p1.00(99.79%)d0.00(0.20%) α ********** Hartree
281 LP(3)O14 s(0.00%)p1.00(99.73%)d0.00(0.26%) α ********** Hartree
282 RY*(1)C1 s(0.39%)p99.99(91.87%)d19.69(7.73%) α ********** Hartree
283 RY*(2)C1 s(0.26%)p99.99(98.50%)d4.80(1.24%) α ********** Hartree
284 RY*(3)C1 s(0.00%)p1.00(90.95%)d0.10(9.05%) α ********** Hartree
285 RY*(4)C1 s(0.02%)p99.99(1.70%)d99.99(98.28%) α ********** Hartree
286 RY*(5)C1 s(97.60%)p0.00(0.35%)d0.02(2.06%) α ********** Hartree
287 RY*(6)C1 s(1.56%)p0.80(1.25%)d62.43(97.19%) α ********** Hartree
288 RY*(7)C1 s(97.49%)p0.00(0.13%)d0.02(2.37%) α ********** Hartree
289 RY*(8)C1 s(0.96%)p7.35(7.09%)d95.35(91.95%) α ********** Hartree
290 RY*(9)C1 s(1.72%)p4.62(7.95%)d52.51(90.33%) α ********** Hartree
291 RY*(10)C1 s(0.03%)p10.68(0.34%)d99.99(99.63%) α ********** Hartree
292 RY*(1)C2 s(0.24%)p99.99(92.38%)d30.77(7.38%) α ********** Hartree
293 RY*(2)C2 s(0.77%)p99.99(98.16%)d1.39(1.07%) α ********** Hartree
294 RY*(3)C2 s(0.00%)p1.00(7.96%)d11.56(92.04%) α ********** Hartree
295 RY*(4)C2 s(0.08%)p99.99(84.35%)d99.99(15.57%) α ********** Hartree
296 RY*(5)C2 s(97.16%)p0.01(0.86%)d0.02(1.99%) α ********** Hartree
297 RY*(6)C2 s(0.72%)p1.53(1.11%)d99.99(98.16%) α ********** Hartree
298 RY*(7)C2 s(99.25%)p0.00(0.02%)d0.01(0.73%) α ********** Hartree
299 RY*(8)C2 s(0.02%)p99.99(7.68%)d99.99(92.30%) α ********** Hartree
300 RY*(9)C2 s(1.75%)p4.34(7.58%)d51.96(90.68%) α ********** Hartree
301 RY*(10)C2 s(0.05%)p1.26(0.07%)d99.99(99.88%) α ********** Hartree
302 RY*(1)C3 s(0.05%)p99.99(92.46%)d99.99(7.49%) α ********** Hartree
303 RY*(2)C3 s(0.22%)p99.99(97.37%)d10.93(2.41%) α ********** Hartree
304 RY*(3)C3 s(0.24%)p99.99(94.68%)d20.75(5.08%) α ********** Hartree
305 RY*(4)C3 s(0.20%)p16.45(3.29%)d99.99(96.51%) α ********** Hartree
306 RY*(5)C3 s(93.45%)p0.01(0.87%)d0.06(5.67%) α ********** Hartree
307 RY*(6)C3 s(5.65%)p0.32(1.82%)d16.37(92.52%) α ********** Hartree
308 RY*(7)C3 s(0.03%)p57.02(1.93%)d99.99(98.04%) α ********** Hartree
309 RY*(8)C3 s(97.96%)p0.00(0.12%)d0.02(1.91%) α ********** Hartree
310 RY*(9)C3 s(1.29%)p5.48(7.05%)d71.28(91.66%) α ********** Hartree
311 RY*(10)C3 s(0.94%)p0.56(0.52%)d99.99(98.54%) α ********** Hartree
312 RY*(1)C4 s(0.19%)p99.99(97.36%)d13.16(2.46%) α ********** Hartree
313 RY*(2)C4 s(0.71%)p99.99(94.50%)d6.70(4.79%) α ********** Hartree
314 RY*(3)C4 s(0.15%)p59.49(8.66%)d99.99(91.19%) α ********** Hartree
315 RY*(4)C4 s(0.64%)p10.02(6.39%)d99.99(92.98%) α ********** Hartree
316 RY*(5)C4 s(94.78%)p0.01(0.67%)d0.05(4.55%) α ********** Hartree
317 RY*(6)C4 s(0.00%)p1.00(84.42%)d0.18(15.58%) α ********** Hartree
318 RY*(7)C4 s(12.08%)p0.24(2.84%)d7.05(85.08%) α ********** Hartree
319 RY*(8)C4 s(5.99%)p0.65(3.87%)d15.05(90.14%) α ********** Hartree
320 RY*(9)C4 s(70.52%)p0.02(1.25%)d0.40(28.23%) α ********** Hartree
321 RY*(10)C4 s(15.01%)p0.01(0.13%)d5.65(84.85%) α ********** Hartree
322 RY*(1)C5 s(0.11%)p99.99(99.26%)d5.81(0.63%) α ********** Hartree
323 RY*(2)C5 s(1.27%)p71.97(91.66%)d5.55(7.07%) α ********** Hartree
324 RY*(3)C5 s(0.03%)p99.99(97.74%)d69.99(2.23%) α ********** Hartree
325 RY*(4)C5 s(97.55%)p0.02(1.52%)d0.01(0.92%) α ********** Hartree
326 RY*(5)C5 s(0.04%)p20.92(0.84%)d99.99(99.12%) α ********** Hartree
327 RY*(6)C5 s(0.03%)p50.67(1.27%)d99.99(98.70%) α ********** Hartree
328 RY*(7)C5 s(1.39%)p0.51(0.71%)d70.52(97.91%) α ********** Hartree
329 RY*(8)C5 s(0.38%)p17.86(6.82%)d99.99(92.80%) α ********** Hartree
330 RY*(9)C5 s(77.84%)p0.00(0.24%)d0.28(21.92%) α ********** Hartree
331 RY*(10)C5 s(21.42%)p0.00(0.08%)d3.66(78.50%) α ********** Hartree
332 RY*(1)C6 s(0.07%)p99.99(97.47%)d35.14(2.46%) α ********** Hartree
333 RY*(2)C6 s(0.26%)p99.99(96.17%)d13.51(3.56%) α ********** Hartree
334 RY*(3)C6 s(0.03%)p99.99(20.01%)d99.99(79.97%) α ********** Hartree
335 RY*(4)C6 s(0.38%)p99.99(74.28%)d66.92(25.34%) α ********** Hartree
336 RY*(5)C6 s(94.96%)p0.01(0.53%)d0.05(4.51%) α ********** Hartree
337 RY*(6)C6 s(2.20%)p0.69(1.53%)d43.70(96.27%) α ********** Hartree
338 RY*(7)C6 s(99.10%)p0.00(0.11%)d0.01(0.79%) α ********** Hartree
339 RY*(8)C6 s(2.16%)p2.02(4.36%)d43.21(93.47%) α ********** Hartree
340 RY*(9)C6 s(0.77%)p7.02(5.40%)d99.99(93.83%) α ********** Hartree
341 RY*(10)C6 s(0.09%)p3.41(0.32%)d99.99(99.59%) α ********** Hartree
342 RY*(1)H7 s(100.00%) α ********** Hartree
343 RY*(1)N8 s(0.08%)p99.99(97.01%)d37.17(2.91%) α ********** Hartree
344 RY*(2)N8 s(8.21%)p7.09(58.26%)d4.08(33.53%) α ********** Hartree
345 RY*(3)N8 s(0.06%)p0.15(0.01%)d99.99(99.94%) α ********** Hartree
346 RY*(4)N8 s(18.29%)p0.99(18.11%)d3.48(63.60%) α ********** Hartree
347 RY*(5)N8 s(0.37%)p10.90(4.06%)d99.99(95.57%) α ********** Hartree
348 RY*(6)N8 s(0.00%)p1.00(13.90%)d6.19(86.10%) α ********** Hartree
349 RY*(7)N8 s(82.28%)p0.02(1.78%)d0.19(15.94%) α ********** Hartree
350 RY*(8)N8 s(72.97%)p0.31(22.46%)d0.06(4.57%) α ********** Hartree
351 RY*(9)N8 s(1.91%)p44.22(84.45%)d7.14(13.64%) α ********** Hartree
352 RY*(10)N8 s(15.96%)p0.01(0.09%)d5.26(83.95%) α ********** Hartree
353 RY*(1)O9 s(2.06%)p45.80(94.51%)d1.66(3.43%) α ********** Hartree
354 RY*(2)O9 s(0.11%)p99.99(95.30%)d41.79(4.59%) α ********** Hartree
355 RY*(3)O9 s(78.57%)p0.19(14.89%)d0.08(6.54%) α ********** Hartree
356 RY*(4)O9 s(22.61%)p2.60(58.88%)d0.82(18.52%) α ********** Hartree
357 RY*(5)O9 s(77.93%)p0.13(10.06%)d0.15(12.00%) α ********** Hartree
358 RY*(6)O9 s(3.77%)p0.72(2.70%)d24.83(93.54%) α ********** Hartree
359 RY*(7)O9 s(0.53%)p6.88(3.67%)d99.99(95.79%) α ********** Hartree
360 RY*(8)O9 s(0.22%)p11.88(2.62%)d99.99(97.16%) α ********** Hartree
361 RY*(9)O9 s(7.77%)p2.29(17.76%)d9.58(74.47%) α ********** Hartree
362 RY*(10)O9 s(6.28%)p0.03(0.19%)d14.89(93.52%) α ********** Hartree
363 RY*(1)O10 s(4.99%)p18.19(90.75%)d0.85(4.26%) α ********** Hartree
364 RY*(2)O10 s(0.04%)p99.99(95.43%)d99.99(4.53%) α ********** Hartree
365 RY*(3)O10 s(72.80%)p0.27(19.93%)d0.10(7.27%) α ********** Hartree
366 RY*(4)O10 s(18.84%)p3.33(62.73%)d0.98(18.43%) α ********** Hartree
367 RY*(5)O10 s(2.36%)p0.97(2.28%)d40.48(95.36%) α ********** Hartree
368 RY*(6)O10 s(6.27%)p1.62(10.14%)d13.32(83.58%) α ********** Hartree
369 RY*(7)O10 s(76.73%)p0.17(12.96%)d0.13(10.30%) α ********** Hartree
370 RY*(8)O10 s(0.52%)p8.18(4.22%)d99.99(95.27%) α ********** Hartree
371 RY*(9)O10 s(8.92%)p0.19(1.68%)d10.02(89.40%) α ********** Hartree
372 RY*(10)O10 s(8.41%)p0.05(0.44%)d10.84(91.15%) α ********** Hartree
373 RY*(1)C11 s(1.28%)p76.24(97.33%)d1.09(1.39%) α ********** Hartree
374 RY*(2)C11 s(1.04%)p89.65(92.99%)d5.76(5.97%) α ********** Hartree
375 RY*(3)C11 s(31.91%)p0.17(5.43%)d1.96(62.66%) α ********** Hartree
376 RY*(4)C11 s(4.89%)p18.34(89.68%)d1.11(5.43%) α ********** Hartree
377 RY*(5)C11 s(5.69%)p0.10(0.57%)d16.48(93.74%) α ********** Hartree
378 RY*(6)C11 s(51.18%)p0.04(1.90%)d0.92(46.92%) α ********** Hartree
379 RY*(7)C11 s(9.44%)p0.96(9.08%)d8.63(81.48%) α ********** Hartree
380 RY*(8)C11 s(0.72%)p2.06(1.49%)d99.99(97.79%) α ********** Hartree
381 RY*(9)C11 s(93.69%)p0.02(1.44%)d0.05(4.87%) α ********** Hartree
382 RY*(10)C11 s(0.15%)p1.58(0.24%)d99.99(99.61%) α ********** Hartree
383 RY*(1)C12 s(0.81%)p99.99(94.43%)d5.85(4.75%) α ********** Hartree
384 RY*(2)C12 s(0.29%)p99.99(95.39%)d14.66(4.31%) α ********** Hartree
385 RY*(3)C12 s(47.89%)p0.08(3.89%)d1.01(48.22%) α ********** Hartree
386 RY*(4)C12 s(33.35%)p0.99(33.09%)d1.01(33.57%) α ********** Hartree
387 RY*(5)C12 s(8.16%)p8.06(65.74%)d3.20(26.10%) α ********** Hartree
388 RY*(6)C12 s(0.48%)p4.91(2.37%)d99.99(97.15%) α ********** Hartree
389 RY*(7)C12 s(15.48%)p0.14(2.22%)d5.32(82.30%) α ********** Hartree
390 RY*(8)C12 s(8.91%)p0.22(1.92%)d10.00(89.16%) α ********** Hartree
391 RY*(9)C12 s(84.42%)p0.00(0.29%)d0.18(15.30%) α ********** Hartree
392 RY*(10)C12 s(0.19%)p4.23(0.82%)d99.99(98.98%) α ********** Hartree
393 RY*(1)C13 s(12.56%)p6.84(85.92%)d0.12(1.52%) α ********** Hartree
394 RY*(2)C13 s(27.12%)p0.49(13.35%)d2.20(59.53%) α ********** Hartree
395 RY*(3)C13 s(20.14%)p3.49(70.32%)d0.47(9.54%) α ********** Hartree
396 RY*(4)C13 s(0.47%)p4.83(2.28%)d99.99(97.25%) α ********** Hartree
397 RY*(5)C13 s(30.76%)p0.82(25.27%)d1.43(43.97%) α ********** Hartree
398 RY*(6)C13 s(84.42%)p0.08(6.74%)d0.10(8.84%) α ********** Hartree
399 RY*(7)C13 s(6.36%)p14.49(92.14%)d0.24(1.51%) α ********** Hartree
400 RY*(8)C13 s(6.62%)p0.45(2.99%)d13.65(90.39%) α ********** Hartree
401 RY*(9)C13 s(11.15%)p0.12(1.32%)d7.85(87.52%) α ********** Hartree
402 RY*(10)C13 s(0.30%)p0.20(0.06%)d99.99(99.64%) α ********** Hartree
403 RY*(1)O14 s(1.70%)p57.94(98.22%)d0.05(0.09%) α ********** Hartree
404 RY*(2)O14 s(0.10%)p99.99(97.27%)d26.76(2.63%) α ********** Hartree
405 RY*(3)O14 s(38.02%)p1.20(45.56%)d0.43(16.42%) α ********** Hartree
406 RY*(4)O14 s(49.62%)p0.01(0.27%)d1.01(50.11%) α ********** Hartree
407 RY*(5)O14 s(40.75%)p1.19(48.65%)d0.26(10.60%) α ********** Hartree
408 RY*(6)O14 s(1.41%)p3.21(4.51%)d66.91(94.09%) α ********** Hartree
409 RY*(7)O14 s(51.95%)p0.01(0.26%)d0.92(47.78%) α ********** Hartree
410 RY*(8)O14 s(0.80%)p1.61(1.28%)d99.99(97.93%) α ********** Hartree
411 RY*(9)O14 s(10.88%)p0.24(2.57%)d7.95(86.55%) α ********** Hartree
412 RY*(10)O14 s(4.78%)p0.47(2.27%)d19.45(92.95%) α ********** Hartree
413 RY*(1)H15 s(100.00%) α ********** Hartree
414 RY*(1)H16 s(100.00%) α ********** Hartree
415 RY*(1)H17 s(100.00%) α ********** Hartree
416 RY*(1)H18 s(100.00%) α ********** Hartree
417 RY*(1)H19 s(100.00%) α ********** Hartree
418 RY*(1)H20 s(100.00%) α ********** Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 BD(1)C1-C2 419, 420 α ********** Hartree
2 BD(1)C1-C6 421, 422 α ********** Hartree
3 BD(2)C1-C6 423, 424 α ********** Hartree
4 BD(1)C1-H20 425, 426 α ********** Hartree
5 BD(1)C2-C3 427, 428 α ********** Hartree
6 BD(2)C2-C3 429, 430 α ********** Hartree
7 BD(1)C2-H19 431, 432 α ********** Hartree
8 BD(1)C3-C4 433, 434 α ********** Hartree
9 BD(1)C3-H18 435, 436 α ********** Hartree
10 BD(1)C4-C5 437, 438 α ********** Hartree
11 BD(2)C4-C5 439, 440 α ********** Hartree
12 BD(1)C4-C11 441, 442 α ********** Hartree
13 BD(1)C5-C6 443, 444 α ********** Hartree
14 BD(1)C5-N8 445, 446 α ********** Hartree
15 BD(1)C6-H7 447, 448 α ********** Hartree
16 BD(1)N8-O9 449, 450 α ********** Hartree
17 BD(1)N8-O10 451, 452 α ********** Hartree
18 BD(1)C11-C12 453, 454 α ********** Hartree
19 BD(1)C11-H17 455, 456 α ********** Hartree
20 BD(1)C12-C13 457, 458 α ********** Hartree
21 BD(1)C12-H16 459, 460 α ********** Hartree
22 BD(1)C13-O14 461, 462 α ********** Hartree
23 BD(1)C13-H15 463, 464 α ********** Hartree
24 CR(1)C1 465 α ********** Hartree
25 CR(1)C2 466 α ********** Hartree
26 CR(1)C3 467 α ********** Hartree
27 CR(1)C4 468 α ********** Hartree
28 CR(1)C5 469 α ********** Hartree
29 CR(1)C6 470 α ********** Hartree
30 CR(1)N8 471 α ********** Hartree
31 CR(1)O9 472 α ********** Hartree
32 CR(1)O10 473 α ********** Hartree
33 CR(1)C11 474 α ********** Hartree
34 CR(1)C12 475 α ********** Hartree
35 CR(1)C13 476 α ********** Hartree
36 CR(1)O14 477 α ********** Hartree
37 LP*(1)N8 478 α ********** Hartree
38 LP(1)O9 479 α ********** Hartree
39 LP(2)O9 480 α ********** Hartree
40 LP(3)O9 481 α ********** Hartree
41 LP(1)O10 482 α ********** Hartree
42 LP(2)O10 483 α ********** Hartree
43 LP(3)O10 484 α ********** Hartree
44 LP(1)C11 485 α ********** Hartree
45 LP(1)C12 486 α ********** Hartree
46 LP*(1)C13 487 α ********** Hartree
47 LP(1)O14 488 α ********** Hartree
48 LP(2)O14 489 α ********** Hartree
49 LP(3)O14 490 α ********** Hartree
50 RY*(1)C1 491 α ********** Hartree
51 RY*(2)C1 492 α ********** Hartree
52 RY*(3)C1 493 α ********** Hartree
53 RY*(4)C1 494 α ********** Hartree
54 RY*(5)C1 495 α ********** Hartree
55 RY*(6)C1 496 α ********** Hartree
56 RY*(7)C1 497 α ********** Hartree
57 RY*(8)C1 498 α ********** Hartree
58 RY*(9)C1 499 α ********** Hartree
59 RY*(10)C1 500 α ********** Hartree
60 RY*(1)C2 501 α ********** Hartree
61 RY*(2)C2 502 α ********** Hartree
62 RY*(3)C2 503 α ********** Hartree
63 RY*(4)C2 504 α ********** Hartree
64 RY*(5)C2 505 α ********** Hartree
65 RY*(6)C2 506 α ********** Hartree
66 RY*(7)C2 507 α ********** Hartree
67 RY*(8)C2 508 α ********** Hartree
68 RY*(9)C2 509 α ********** Hartree
69 RY*(10)C2 510 α ********** Hartree
70 RY*(1)C3 511 α ********** Hartree
71 RY*(2)C3 512 α ********** Hartree
72 RY*(3)C3 513 α ********** Hartree
73 RY*(4)C3 514 α ********** Hartree
74 RY*(5)C3 515 α ********** Hartree
75 RY*(6)C3 516 α ********** Hartree
76 RY*(7)C3 517 α ********** Hartree
77 RY*(8)C3 518 α ********** Hartree
78 RY*(9)C3 519 α ********** Hartree
79 RY*(10)C3 520 α ********** Hartree
80 RY*(1)C4 521 α ********** Hartree
81 RY*(2)C4 522 α ********** Hartree
82 RY*(3)C4 523 α ********** Hartree
83 RY*(4)C4 524 α ********** Hartree
84 RY*(5)C4 525 α ********** Hartree
85 RY*(6)C4 526 α ********** Hartree
86 RY*(7)C4 527 α ********** Hartree
87 RY*(8)C4 528 α ********** Hartree
88 RY*(9)C4 529 α ********** Hartree
89 RY*(10)C4 530 α ********** Hartree
90 RY*(1)C5 531 α ********** Hartree
91 RY*(2)C5 532 α ********** Hartree
92 RY*(3)C5 533 α ********** Hartree
93 RY*(4)C5 534 α ********** Hartree
94 RY*(5)C5 535 α ********** Hartree
95 RY*(6)C5 536 α ********** Hartree
96 RY*(7)C5 537 α ********** Hartree
97 RY*(8)C5 538 α ********** Hartree
98 RY*(9)C5 539 α ********** Hartree
99 RY*(10)C5 540 α ********** Hartree
100 RY*(1)C6 541 α ********** Hartree
101 RY*(2)C6 542 α ********** Hartree
102 RY*(3)C6 543 α ********** Hartree
103 RY*(4)C6 544 α ********** Hartree
104 RY*(5)C6 545 α ********** Hartree
105 RY*(6)C6 546 α ********** Hartree
106 RY*(7)C6 547 α ********** Hartree
107 RY*(8)C6 548 α ********** Hartree
108 RY*(9)C6 549 α ********** Hartree
109 RY*(10)C6 550 α ********** Hartree
110 RY*(1)H7 551 α ********** Hartree
111 RY*(1)N8 552 α ********** Hartree
112 RY*(2)N8 553 α ********** Hartree
113 RY*(3)N8 554 α ********** Hartree
114 RY*(4)N8 555 α ********** Hartree
115 RY*(5)N8 556 α ********** Hartree
116 RY*(6)N8 557 α ********** Hartree
117 RY*(7)N8 558 α ********** Hartree
118 RY*(8)N8 559 α ********** Hartree
119 RY*(9)N8 560 α ********** Hartree
120 RY*(10)N8 561 α ********** Hartree
121 RY*(1)O9 562 α ********** Hartree
122 RY*(2)O9 563 α ********** Hartree
123 RY*(3)O9 564 α ********** Hartree
124 RY*(4)O9 565 α ********** Hartree
125 RY*(5)O9 566 α ********** Hartree
126 RY*(6)O9 567 α ********** Hartree
127 RY*(7)O9 568 α ********** Hartree
128 RY*(8)O9 569 α ********** Hartree
129 RY*(9)O9 570 α ********** Hartree
130 RY*(10)O9 571 α ********** Hartree
131 RY*(1)O10 572 α ********** Hartree
132 RY*(2)O10 573 α ********** Hartree
133 RY*(3)O10 574 α ********** Hartree
134 RY*(4)O10 575 α ********** Hartree
135 RY*(5)O10 576 α ********** Hartree
136 RY*(6)O10 577 α ********** Hartree
137 RY*(7)O10 578 α ********** Hartree
138 RY*(8)O10 579 α ********** Hartree
139 RY*(9)O10 580 α ********** Hartree
140 RY*(10)O10 581 α ********** Hartree
141 RY*(1)C11 582 α ********** Hartree
142 RY*(2)C11 583 α ********** Hartree
143 RY*(3)C11 584 α ********** Hartree
144 RY*(4)C11 585 α ********** Hartree
145 RY*(5)C11 586 α ********** Hartree
146 RY*(6)C11 587 α ********** Hartree
147 RY*(7)C11 588 α ********** Hartree
148 RY*(8)C11 589 α ********** Hartree
149 RY*(9)C11 590 α ********** Hartree
150 RY*(10)C11 591 α ********** Hartree
151 RY*(1)C12 592 α ********** Hartree
152 RY*(2)C12 593 α ********** Hartree
153 RY*(3)C12 594 α ********** Hartree
154 RY*(4)C12 595 α ********** Hartree
155 RY*(5)C12 596 α ********** Hartree
156 RY*(6)C12 597 α ********** Hartree
157 RY*(7)C12 598 α ********** Hartree
158 RY*(8)C12 599 α ********** Hartree
159 RY*(9)C12 600 α ********** Hartree
160 RY*(10)C12 601 α ********** Hartree
161 RY*(1)C13 602 α ********** Hartree
162 RY*(2)C13 603 α ********** Hartree
163 RY*(3)C13 604 α ********** Hartree
164 RY*(4)C13 605 α ********** Hartree
165 RY*(5)C13 606 α ********** Hartree
166 RY*(6)C13 607 α ********** Hartree
167 RY*(7)C13 608 α ********** Hartree
168 RY*(8)C13 609 α ********** Hartree
169 RY*(9)C13 610 α ********** Hartree
170 RY*(10)C13 611 α ********** Hartree
171 RY*(1)O14 612 α ********** Hartree
172 RY*(2)O14 613 α ********** Hartree
173 RY*(3)O14 614 α ********** Hartree
174 RY*(4)O14 615 α ********** Hartree
175 RY*(5)O14 616 α ********** Hartree
176 RY*(6)O14 617 α ********** Hartree
177 RY*(7)O14 618 α ********** Hartree
178 RY*(8)O14 619 α ********** Hartree
179 RY*(9)O14 620 α ********** Hartree
180 RY*(10)O14 621 α ********** Hartree
181 RY*(1)H15 622 α ********** Hartree
182 RY*(1)H16 623 α ********** Hartree
183 RY*(1)H17 624 α ********** Hartree
184 RY*(1)H18 625 α ********** Hartree
185 RY*(1)H19 626 α ********** Hartree
186 RY*(1)H20 627 α ********** Hartree
187 BD*(1)C1-C2 α ********** Hartree
188 BD*(1)C1-C6 α ********** Hartree
189 BD*(2)C1-C6 α ********** Hartree
190 BD*(1)C1-H20 α ********** Hartree
191 BD*(1)C2-C3 α ********** Hartree
192 BD*(2)C2-C3 α ********** Hartree
193 BD*(1)C2-H19 α ********** Hartree
194 BD*(1)C3-C4 α ********** Hartree
195 BD*(1)C3-H18 α ********** Hartree
196 BD*(1)C4-C5 α ********** Hartree
197 BD*(2)C4-C5 α ********** Hartree
198 BD*(1)C4-C11 α ********** Hartree
199 BD*(1)C5-C6 α ********** Hartree
200 BD*(1)C5-N8 α ********** Hartree
201 BD*(1)C6-H7 α ********** Hartree
202 BD*(1)N8-O9 α ********** Hartree
203 BD*(1)N8-O10 α ********** Hartree
204 BD*(1)C11-C12 α ********** Hartree
205 BD*(1)C11-H17 α ********** Hartree
206 BD*(1)C12-C13 α ********** Hartree
207 BD*(1)C12-H16 α ********** Hartree
208 BD*(1)C13-O14 α ********** Hartree
209 BD*(1)C13-H15 α ********** Hartree
210 BD(1)C1-C2 628, 629 α ********** Hartree
211 BD(1)C1-C6 630, 631 α ********** Hartree
212 BD(2)C1-C6 632, 633 α ********** Hartree
213 BD(1)C1-H20 634, 635 α ********** Hartree
214 BD(1)C2-C3 636, 637 α ********** Hartree
215 BD(2)C2-C3 638, 639 α ********** Hartree
216 BD(1)C2-H19 640, 641 α ********** Hartree
217 BD(1)C3-C4 642, 643 α ********** Hartree
218 BD(1)C3-H18 644, 645 α ********** Hartree
219 BD(1)C4-C5 646, 647 α ********** Hartree
220 BD(2)C4-C5 648, 649 α ********** Hartree
221 BD(1)C4-C11 650, 651 α ********** Hartree
222 BD(1)C5-C6 652, 653 α ********** Hartree
223 BD(1)C5-N8 654, 655 α ********** Hartree
224 BD(1)C6-H7 656, 657 α ********** Hartree
225 BD(1)N8-O9 658, 659 α ********** Hartree
226 BD(1)N8-O10 660, 661 α ********** Hartree
227 BD(1)C11-C12 662, 663 α ********** Hartree
228 BD(1)C11-H17 664, 665 α ********** Hartree
229 BD(1)C12-C13 666, 667 α ********** Hartree
230 BD(1)C12-H16 668, 669 α ********** Hartree
231 BD(1)C13-O14 670, 671 α ********** Hartree
232 BD(1)C13-H15 672, 673 α ********** Hartree
233 CR(1)C1 674 α ********** Hartree
234 CR(1)C2 675 α ********** Hartree
235 CR(1)C3 676 α ********** Hartree
236 CR(1)C4 677 α ********** Hartree
237 CR(1)C5 678 α ********** Hartree
238 CR(1)C6 679 α ********** Hartree
239 CR(1)N8 680 α ********** Hartree
240 CR(1)O9 681 α ********** Hartree
241 CR(1)O10 682 α ********** Hartree
242 CR(1)C11 683 α ********** Hartree
243 CR(1)C12 684 α ********** Hartree
244 CR(1)C13 685 α ********** Hartree
245 CR(1)O14 686 α ********** Hartree
246 LP*(1)N8 687 α ********** Hartree
247 LP(1)O9 688 α ********** Hartree
248 LP(2)O9 689 α ********** Hartree
249 LP(3)O9 690 α ********** Hartree
250 LP(1)O10 691 α ********** Hartree
251 LP(2)O10 692 α ********** Hartree
252 LP(3)O10 693 α ********** Hartree
253 LP(1)C11 694 α ********** Hartree
254 LP(1)C12 695 α ********** Hartree
255 LP*(1)C13 696 α ********** Hartree
256 LP(1)O14 697 α ********** Hartree
257 LP(2)O14 698 α ********** Hartree
258 LP(3)O14 699 α ********** Hartree
259 RY*(1)C1 700 α ********** Hartree
260 RY*(2)C1 701 α ********** Hartree
261 RY*(3)C1 702 α ********** Hartree
262 RY*(4)C1 703 α ********** Hartree
263 RY*(5)C1 704 α ********** Hartree
264 RY*(6)C1 705 α ********** Hartree
265 RY*(7)C1 706 α ********** Hartree
266 RY*(8)C1 707 α ********** Hartree
267 RY*(9)C1 708 α ********** Hartree
268 RY*(10)C1 709 α ********** Hartree
269 RY*(1)C2 710 α ********** Hartree
270 RY*(2)C2 711 α ********** Hartree
271 RY*(3)C2 712 α ********** Hartree
272 RY*(4)C2 713 α ********** Hartree
273 RY*(5)C2 714 α ********** Hartree
274 RY*(6)C2 715 α ********** Hartree
275 RY*(7)C2 716 α ********** Hartree
276 RY*(8)C2 717 α ********** Hartree
277 RY*(9)C2 718 α ********** Hartree
278 RY*(10)C2 719 α ********** Hartree
279 RY*(1)C3 720 α ********** Hartree
280 RY*(2)C3 721 α ********** Hartree
281 RY*(3)C3 722 α ********** Hartree
282 RY*(4)C3 723 α ********** Hartree
283 RY*(5)C3 724 α ********** Hartree
284 RY*(6)C3 725 α ********** Hartree
285 RY*(7)C3 726 α ********** Hartree
286 RY*(8)C3 727 α ********** Hartree
287 RY*(9)C3 728 α ********** Hartree
288 RY*(10)C3 729 α ********** Hartree
289 RY*(1)C4 730 α ********** Hartree
290 RY*(2)C4 731 α ********** Hartree
291 RY*(3)C4 732 α ********** Hartree
292 RY*(4)C4 733 α ********** Hartree
293 RY*(5)C4 734 α ********** Hartree
294 RY*(6)C4 735 α ********** Hartree
295 RY*(7)C4 736 α ********** Hartree
296 RY*(8)C4 737 α ********** Hartree
297 RY*(9)C4 738 α ********** Hartree
298 RY*(10)C4 739 α ********** Hartree
299 RY*(1)C5 740 α ********** Hartree
300 RY*(2)C5 741 α ********** Hartree
301 RY*(3)C5 742 α ********** Hartree
302 RY*(4)C5 743 α ********** Hartree
303 RY*(5)C5 744 α ********** Hartree
304 RY*(6)C5 745 α ********** Hartree
305 RY*(7)C5 746 α ********** Hartree
306 RY*(8)C5 747 α ********** Hartree
307 RY*(9)C5 748 α ********** Hartree
308 RY*(10)C5 749 α ********** Hartree
309 RY*(1)C6 750 α ********** Hartree
310 RY*(2)C6 751 α ********** Hartree
311 RY*(3)C6 752 α ********** Hartree
312 RY*(4)C6 753 α ********** Hartree
313 RY*(5)C6 754 α ********** Hartree
314 RY*(6)C6 755 α ********** Hartree
315 RY*(7)C6 756 α ********** Hartree
316 RY*(8)C6 757 α ********** Hartree
317 RY*(9)C6 758 α ********** Hartree
318 RY*(10)C6 759 α ********** Hartree
319 RY*(1)H7 760 α ********** Hartree
320 RY*(1)N8 761 α ********** Hartree
321 RY*(2)N8 762 α ********** Hartree
322 RY*(3)N8 763 α ********** Hartree
323 RY*(4)N8 764 α ********** Hartree
324 RY*(5)N8 765 α ********** Hartree
325 RY*(6)N8 766 α ********** Hartree
326 RY*(7)N8 767 α ********** Hartree
327 RY*(8)N8 768 α ********** Hartree
328 RY*(9)N8 769 α ********** Hartree
329 RY*(10)N8 770 α ********** Hartree
330 RY*(1)O9 771 α ********** Hartree
331 RY*(2)O9 772 α ********** Hartree
332 RY*(3)O9 773 α ********** Hartree
333 RY*(4)O9 774 α ********** Hartree
334 RY*(5)O9 775 α ********** Hartree
335 RY*(6)O9 776 α ********** Hartree
336 RY*(7)O9 777 α ********** Hartree
337 RY*(8)O9 778 α ********** Hartree
338 RY*(9)O9 779 α ********** Hartree
339 RY*(10)O9 780 α ********** Hartree
340 RY*(1)O10 781 α ********** Hartree
341 RY*(2)O10 782 α ********** Hartree
342 RY*(3)O10 783 α ********** Hartree
343 RY*(4)O10 784 α ********** Hartree
344 RY*(5)O10 785 α ********** Hartree
345 RY*(6)O10 786 α ********** Hartree
346 RY*(7)O10 787 α ********** Hartree
347 RY*(8)O10 788 α ********** Hartree
348 RY*(9)O10 789 α ********** Hartree
349 RY*(10)O10 790 α ********** Hartree
350 RY*(1)C11 791 α ********** Hartree
351 RY*(2)C11 792 α ********** Hartree
352 RY*(3)C11 793 α ********** Hartree
353 RY*(4)C11 794 α ********** Hartree
354 RY*(5)C11 795 α ********** Hartree
355 RY*(6)C11 796 α ********** Hartree
356 RY*(7)C11 797 α ********** Hartree
357 RY*(8)C11 798 α ********** Hartree
358 RY*(9)C11 799 α ********** Hartree
359 RY*(10)C11 800 α ********** Hartree
360 RY*(1)C12 801 α ********** Hartree
361 RY*(2)C12 802 α ********** Hartree
362 RY*(3)C12 803 α ********** Hartree
363 RY*(4)C12 804 α ********** Hartree
364 RY*(5)C12 805 α ********** Hartree
365 RY*(6)C12 806 α ********** Hartree
366 RY*(7)C12 807 α ********** Hartree
367 RY*(8)C12 808 α ********** Hartree
368 RY*(9)C12 809 α ********** Hartree
369 RY*(10)C12 810 α ********** Hartree
370 RY*(1)C13 811 α ********** Hartree
371 RY*(2)C13 812 α ********** Hartree
372 RY*(3)C13 813 α ********** Hartree
373 RY*(4)C13 814 α ********** Hartree
374 RY*(5)C13 815 α ********** Hartree
375 RY*(6)C13 816 α ********** Hartree
376 RY*(7)C13 817 α ********** Hartree
377 RY*(8)C13 818 α ********** Hartree
378 RY*(9)C13 819 α ********** Hartree
379 RY*(10)C13 820 α ********** Hartree
380 RY*(1)O14 821 α ********** Hartree
381 RY*(2)O14 822 α ********** Hartree
382 RY*(3)O14 823 α ********** Hartree
383 RY*(4)O14 824 α ********** Hartree
384 RY*(5)O14 825 α ********** Hartree
385 RY*(6)O14 826 α ********** Hartree
386 RY*(7)O14 827 α ********** Hartree
387 RY*(8)O14 828 α ********** Hartree
388 RY*(9)O14 829 α ********** Hartree
389 RY*(10)O14 830 α ********** Hartree
390 RY*(1)H15 831 α ********** Hartree
391 RY*(1)H16 832 α ********** Hartree
392 RY*(1)H17 833 α ********** Hartree
393 RY*(1)H18 834 α ********** Hartree
394 RY*(1)H19 835 α ********** Hartree
395 RY*(1)H20 836 α ********** Hartree
396 BD*(1)C1-C2 α ********** Hartree
397 BD*(1)C1-C6 α ********** Hartree
398 BD*(2)C1-C6 α ********** Hartree
399 BD*(1)C1-H20 α ********** Hartree
400 BD*(1)C2-C3 α ********** Hartree
401 BD*(2)C2-C3 α ********** Hartree
402 BD*(1)C2-H19 α ********** Hartree
403 BD*(1)C3-C4 α ********** Hartree
404 BD*(1)C3-H18 α ********** Hartree
405 BD*(1)C4-C5 α ********** Hartree
406 BD*(2)C4-C5 α ********** Hartree
407 BD*(1)C4-C11 α ********** Hartree
408 BD*(1)C5-C6 α ********** Hartree
409 BD*(1)C5-N8 α ********** Hartree
410 BD*(1)C6-H7 α ********** Hartree
411 BD*(1)N8-O9 α ********** Hartree
412 BD*(1)N8-O10 α ********** Hartree
413 BD*(1)C11-C12 α ********** Hartree
414 BD*(1)C11-H17 α ********** Hartree
415 BD*(1)C12-C13 α ********** Hartree
416 BD*(1)C12-H16 α ********** Hartree
417 BD*(1)C13-O14 α ********** Hartree
418 BD*(1)C13-H15 α ********** Hartree

Quote

... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN