WebMO Job Summary

598541: C14H15O5N3 Biginelli product A Conformer 1, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C14H15N3O5
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1082.82080925 Hartree
Dipole Moment 5.3252 Debye
Server batch (611588)
CPU time 7690.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.3448442 0.01150276436
b 0.2026587 0.00675996659
c 0.1482099 0.00494375012

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.2184 Ha
2 - 2 - -19.18842 Ha
3 - 2 - -19.18826 Ha
4 - 2 - -19.16285 Ha
5 - 2 - -19.12 Ha
6 - 2 - -14.57953 Ha
7 - 2 - -14.37252 Ha
8 - 2 - -14.34543 Ha
9 - 2 - -10.34277 Ha
10 - 2 - -10.31576 Ha
11 - 2 - -10.27808 Ha
12 - 2 - -10.26695 Ha
13 - 2 - -10.26453 Ha
14 - 2 - -10.26446 Ha
15 - 2 - -10.24244 Ha
16 - 2 - -10.23646 Ha
17 - 2 - -10.23102 Ha
18 - 2 - -10.23023 Ha
19 - 2 - -10.22983 Ha
20 - 2 - -10.2282 Ha
21 - 2 - -10.20548 Ha
22 - 2 - -10.20341 Ha
23 - 2 - -1.23161 Ha
24 - 2 - -1.12782 Ha
25 - 2 - -1.0589 Ha
26 - 2 - -1.05226 Ha
27 - 2 - -1.0405 Ha
28 - 2 - -0.9645 Ha
29 - 2 - -0.92361 Ha
30 - 2 - -0.90037 Ha
31 - 2 - -0.83576 Ha
32 - 2 - -0.81517 Ha
33 - 2 - -0.79673 Ha
34 - 2 - -0.78161 Ha
35 - 2 - -0.75332 Ha
36 - 2 - -0.71354 Ha
37 - 2 - -0.70072 Ha
38 - 2 - -0.66129 Ha
39 - 2 - -0.63682 Ha
40 - 2 - -0.63358 Ha
41 - 2 - -0.60276 Ha
42 - 2 - -0.59209 Ha
43 - 2 - -0.56814 Ha
44 - 2 - -0.55488 Ha
45 - 2 - -0.55132 Ha
46 - 2 - -0.53954 Ha
47 - 2 - -0.53736 Ha
48 - 2 - -0.52051 Ha
49 - 2 - -0.51821 Ha
50 - 2 - -0.50655 Ha
51 - 2 - -0.49791 Ha
52 - 2 - -0.48695 Ha
53 - 2 - -0.47692 Ha
54 - 2 - -0.47026 Ha
55 - 2 - -0.46265 Ha
56 - 2 - -0.44795 Ha
57 - 2 - -0.44714 Ha
58 - 2 - -0.43278 Ha
59 - 2 - -0.42942 Ha
60 - 2 - -0.42108 Ha
61 - 2 - -0.41636 Ha
62 - 2 - -0.41303 Ha
63 - 2 - -0.40646 Ha
64 - 2 - -0.40442 Ha
65 - 2 - -0.39754 Ha
66 - 2 - -0.39079 Ha
67 - 2 - -0.38226 Ha
68 - 2 - -0.37499 Ha
69 - 2 - -0.3714 Ha
70 - 2 - -0.32631 Ha
71 - 2 - -0.31781 Ha
72 - 2 - -0.31645 Ha
73 - 2 - -0.31437 Ha
74 - 2 - -0.30046 Ha
75 - 2 - -0.29806 Ha
76 - 2 - -0.29374 Ha
77 - 2 - -0.28939 Ha
78 - 2 - -0.27787 Ha
79 - 2 - -0.26797 Ha
80 - 2 - -0.25763 Ha
81 - 0 - -0.0975 Ha
82 - 0 - -0.05731 Ha
83 - 0 - -0.04052 Ha
84 - 0 - -0.02028 Ha
85 - 0 - -0.01037 Ha
86 - 0 - 0.06235 Ha
87 - 0 - 0.07349 Ha
88 - 0 - 0.07672 Ha
89 - 0 - 0.09001 Ha
90 - 0 - 0.09594 Ha
91 - 0 - 0.10309 Ha
92 - 0 - 0.11384 Ha
93 - 0 - 0.11646 Ha
94 - 0 - 0.12672 Ha
95 - 0 - 0.13221 Ha
96 - 0 - 0.13905 Ha
97 - 0 - 0.14103 Ha
98 - 0 - 0.14726 Ha
99 - 0 - 0.15127 Ha
100 - 0 - 0.15754 Ha
101 - 0 - 0.16537 Ha
102 - 0 - 0.17013 Ha
103 - 0 - 0.17353 Ha
104 - 0 - 0.18014 Ha
105 - 0 - 0.18702 Ha
106 - 0 - 0.2038 Ha
107 - 0 - 0.21103 Ha
108 - 0 - 0.2132 Ha
109 - 0 - 0.22318 Ha
110 - 0 - 0.23326 Ha
111 - 0 - 0.24563 Ha
112 - 0 - 0.26213 Ha
113 - 0 - 0.27409 Ha
114 - 0 - 0.27779 Ha
115 - 0 - 0.28903 Ha
116 - 0 - 0.29334 Ha
117 - 0 - 0.29809 Ha
118 - 0 - 0.32388 Ha
119 - 0 - 0.34459 Ha
120 - 0 - 0.35395 Ha
121 - 0 - 0.39563 Ha
122 - 0 - 0.40779 Ha
123 - 0 - 0.42667 Ha
124 - 0 - 0.43442 Ha
125 - 0 - 0.4617 Ha
126 - 0 - 0.47618 Ha
127 - 0 - 0.48448 Ha
128 - 0 - 0.49514 Ha
129 - 0 - 0.49866 Ha
130 - 0 - 0.51104 Ha
131 - 0 - 0.51342 Ha
132 - 0 - 0.52088 Ha
133 - 0 - 0.52209 Ha
134 - 0 - 0.53705 Ha
135 - 0 - 0.54488 Ha
136 - 0 - 0.55265 Ha
137 - 0 - 0.55579 Ha
138 - 0 - 0.55829 Ha
139 - 0 - 0.56473 Ha
140 - 0 - 0.56681 Ha
141 - 0 - 0.57188 Ha
142 - 0 - 0.58069 Ha
143 - 0 - 0.58836 Ha
144 - 0 - 0.60565 Ha
145 - 0 - 0.61031 Ha
146 - 0 - 0.61546 Ha
147 - 0 - 0.62213 Ha
148 - 0 - 0.62694 Ha
149 - 0 - 0.63799 Ha
150 - 0 - 0.64597 Ha
151 - 0 - 0.65213 Ha
152 - 0 - 0.67279 Ha
153 - 0 - 0.68617 Ha
154 - 0 - 0.69347 Ha
155 - 0 - 0.69994 Ha
156 - 0 - 0.71095 Ha
157 - 0 - 0.72592 Ha
158 - 0 - 0.73489 Ha
159 - 0 - 0.75247 Ha
160 - 0 - 0.75881 Ha
161 - 0 - 0.76414 Ha
162 - 0 - 0.76769 Ha
163 - 0 - 0.77808 Ha
164 - 0 - 0.79439 Ha
165 - 0 - 0.79856 Ha
166 - 0 - 0.80488 Ha
167 - 0 - 0.80858 Ha
168 - 0 - 0.81519 Ha
169 - 0 - 0.82845 Ha
170 - 0 - 0.83541 Ha
171 - 0 - 0.84333 Ha
172 - 0 - 0.84819 Ha
173 - 0 - 0.86103 Ha
174 - 0 - 0.86408 Ha
175 - 0 - 0.86602 Ha
176 - 0 - 0.86766 Ha
177 - 0 - 0.87205 Ha
178 - 0 - 0.87889 Ha
179 - 0 - 0.88388 Ha
180 - 0 - 0.88836 Ha
181 - 0 - 0.90002 Ha
182 - 0 - 0.91196 Ha
183 - 0 - 0.91747 Ha
184 - 0 - 0.91954 Ha
185 - 0 - 0.92606 Ha
186 - 0 - 0.9416 Ha
187 - 0 - 0.94673 Ha
188 - 0 - 0.94754 Ha
189 - 0 - 0.9626 Ha
190 - 0 - 0.96725 Ha
191 - 0 - 0.98181 Ha
192 - 0 - 0.9963 Ha
193 - 0 - 1.00277 Ha
194 - 0 - 1.00901 Ha
195 - 0 - 1.03019 Ha
196 - 0 - 1.04206 Ha
197 - 0 - 1.04877 Ha
198 - 0 - 1.05322 Ha
199 - 0 - 1.06632 Ha
200 - 0 - 1.07703 Ha
201 - 0 - 1.09591 Ha
202 - 0 - 1.10457 Ha
203 - 0 - 1.11981 Ha
204 - 0 - 1.12928 Ha
205 - 0 - 1.14722 Ha
206 - 0 - 1.15876 Ha
207 - 0 - 1.18793 Ha
208 - 0 - 1.19772 Ha
209 - 0 - 1.2141 Ha
210 - 0 - 1.24557 Ha
211 - 0 - 1.24731 Ha
212 - 0 - 1.2686 Ha
213 - 0 - 1.2724 Ha
214 - 0 - 1.28194 Ha
215 - 0 - 1.30152 Ha
216 - 0 - 1.32365 Ha
217 - 0 - 1.3398 Ha
218 - 0 - 1.36609 Ha
219 - 0 - 1.37779 Ha
220 - 0 - 1.38573 Ha
221 - 0 - 1.39134 Ha
222 - 0 - 1.40825 Ha
223 - 0 - 1.42624 Ha
224 - 0 - 1.42784 Ha
225 - 0 - 1.4356 Ha
226 - 0 - 1.44572 Ha
227 - 0 - 1.45522 Ha
228 - 0 - 1.4598 Ha
229 - 0 - 1.47838 Ha
230 - 0 - 1.48236 Ha
231 - 0 - 1.5001 Ha
232 - 0 - 1.52204 Ha
233 - 0 - 1.54845 Ha
234 - 0 - 1.56111 Ha
235 - 0 - 1.60712 Ha
236 - 0 - 1.64075 Ha
237 - 0 - 1.65592 Ha
238 - 0 - 1.67043 Ha
239 - 0 - 1.68576 Ha
240 - 0 - 1.69755 Ha
241 - 0 - 1.7015 Ha
242 - 0 - 1.70892 Ha
243 - 0 - 1.71791 Ha
244 - 0 - 1.7289 Ha
245 - 0 - 1.74135 Ha
246 - 0 - 1.74792 Ha
247 - 0 - 1.77654 Ha
248 - 0 - 1.78 Ha
249 - 0 - 1.78894 Ha
250 - 0 - 1.79243 Ha
251 - 0 - 1.80062 Ha
252 - 0 - 1.8103 Ha
253 - 0 - 1.82442 Ha
254 - 0 - 1.84242 Ha
255 - 0 - 1.84731 Ha
256 - 0 - 1.85839 Ha
257 - 0 - 1.86005 Ha
258 - 0 - 1.86935 Ha
259 - 0 - 1.87861 Ha
260 - 0 - 1.88394 Ha
261 - 0 - 1.89701 Ha
262 - 0 - 1.90976 Ha
263 - 0 - 1.91767 Ha
264 - 0 - 1.92902 Ha
265 - 0 - 1.93789 Ha
266 - 0 - 1.94283 Ha
267 - 0 - 1.96252 Ha
268 - 0 - 1.97411 Ha
269 - 0 - 1.98093 Ha
270 - 0 - 1.99828 Ha
271 - 0 - 2.00866 Ha
272 - 0 - 2.02095 Ha
273 - 0 - 2.03281 Ha
274 - 0 - 2.04658 Ha
275 - 0 - 2.06309 Ha
276 - 0 - 2.07964 Ha
277 - 0 - 2.10912 Ha
278 - 0 - 2.11299 Ha
279 - 0 - 2.11727 Ha
280 - 0 - 2.12365 Ha
281 - 0 - 2.13236 Ha
282 - 0 - 2.13898 Ha
283 - 0 - 2.14659 Ha
284 - 0 - 2.16492 Ha
285 - 0 - 2.16911 Ha
286 - 0 - 2.17912 Ha
287 - 0 - 2.20811 Ha
288 - 0 - 2.22607 Ha
289 - 0 - 2.23165 Ha
290 - 0 - 2.25579 Ha
291 - 0 - 2.26721 Ha
292 - 0 - 2.27081 Ha
293 - 0 - 2.2894 Ha
294 - 0 - 2.30493 Ha
295 - 0 - 2.31736 Ha
296 - 0 - 2.32548 Ha
297 - 0 - 2.36328 Ha
298 - 0 - 2.36713 Ha
299 - 0 - 2.38616 Ha
300 - 0 - 2.39305 Ha
301 - 0 - 2.40989 Ha
302 - 0 - 2.41916 Ha
303 - 0 - 2.48541 Ha
304 - 0 - 2.49425 Ha
305 - 0 - 2.50525 Ha
306 - 0 - 2.56239 Ha
307 - 0 - 2.57503 Ha
308 - 0 - 2.57754 Ha
309 - 0 - 2.58391 Ha
310 - 0 - 2.59549 Ha
311 - 0 - 2.61522 Ha
312 - 0 - 2.61998 Ha
313 - 0 - 2.63149 Ha
314 - 0 - 2.64419 Ha
315 - 0 - 2.65521 Ha
316 - 0 - 2.66969 Ha
317 - 0 - 2.69459 Ha
318 - 0 - 2.70144 Ha
319 - 0 - 2.71931 Ha
320 - 0 - 2.72414 Ha
321 - 0 - 2.76897 Ha
322 - 0 - 2.79249 Ha
323 - 0 - 2.80002 Ha
324 - 0 - 2.81043 Ha
325 - 0 - 2.86912 Ha
326 - 0 - 2.88285 Ha
327 - 0 - 2.90049 Ha
328 - 0 - 2.94406 Ha
329 - 0 - 2.95001 Ha
330 - 0 - 2.96768 Ha
331 - 0 - 2.99361 Ha
332 - 0 - 3.01762 Ha
333 - 0 - 3.05829 Ha
334 - 0 - 3.14628 Ha
335 - 0 - 3.16233 Ha
336 - 0 - 3.19262 Ha
337 - 0 - 3.2555 Ha
338 - 0 - 3.39813 Ha
339 - 0 - 3.72309 Ha
340 - 0 - 3.8952 Ha
341 - 0 - 3.96004 Ha
342 - 0 - 3.96896 Ha
343 - 0 - 4.01832 Ha
344 - 0 - 4.03669 Ha
345 - 0 - 4.067 Ha
346 - 0 - 4.10799 Ha
347 - 0 - 4.1148 Ha
348 - 0 - 4.12998 Ha
349 - 0 - 4.14898 Ha
350 - 0 - 4.16844 Ha
351 - 0 - 4.28042 Ha
352 - 0 - 4.32763 Ha
353 - 0 - 4.34159 Ha
354 - 0 - 4.38356 Ha
355 - 0 - 4.43066 Ha
356 - 0 - 4.47277 Ha
357 - 0 - 4.49201 Ha
358 - 0 - 4.58867 Ha
359 - 0 - 4.70929 Ha
360 - 0 - 4.71918 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.05713  
2 N -0.69755  
3 C 0.80907  
4 N -0.50092  
5 C 0.35980  
6 C -0.40959  
7 C 0.83519  
8 O -0.59897  
9 O -0.55192  
10 C -0.11947  
11 C -0.70733  
12 H 0.24682  
13 H 0.24019  
14 H 0.24193  
15 H 0.23374  
16 H 0.22966  
17 H 0.29124  
18 C -0.73380  
19 H 0.25472  
20 H 0.26005  
21 H 0.27137  
22 O -0.57991  
23 H 0.43294  
24 C -0.05747  
25 C -0.20541  
26 C -0.22287  
27 C -0.20945  
28 C 0.06174  
29 C -0.20246  
30 H 0.28456  
31 N 0.51428  
32 O -0.38177  
33 O -0.37740  
34 H 0.27546  
35 H 0.25253  
36 H 0.25615  
37 H 0.26198  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999993223 - -10.266899825 Hartree
2 C1 Val(2s) 0.940611896 - -0.158858916 Hartree
3 C1 Ryd(3s) 0.001752027 - 1.541336749 Hartree
4 C1 Ryd(4s) 0.000049181 - 4.394996040 Hartree
5 C1 Val(2p) 0.992783063 - -0.084900790 Hartree
6 C1 Ryd(3p) 0.003680403 - 0.801333574 Hartree
7 C1 Val(2p) 0.893530885 - -0.081481249 Hartree
8 C1 Ryd(3p) 0.003996147 - 0.712795525 Hartree
9 C1 Val(2p) 1.210349820 - -0.125106548 Hartree
10 C1 Ryd(3p) 0.005044741 - 1.003222101 Hartree
11 C1 Ryd(3d) 0.001153718 - 2.235753445 Hartree
12 C1 Ryd(3d) 0.000733658 - 2.100473083 Hartree
13 C1 Ryd(3d) 0.001037818 - 2.025386500 Hartree
14 C1 Ryd(3d) 0.000754029 - 2.217878708 Hartree
15 C1 Ryd(3d) 0.001658155 - 2.273988157 Hartree
16 N2 Cor(1s) 1.999999590 - -14.372478421 Hartree
17 N2 Val(2s) 1.286559814 - -0.445130642 Hartree
18 N2 Ryd(3s) 0.001182265 - 1.609710105 Hartree
19 N2 Ryd(4s) 0.000058219 - 3.864348748 Hartree
20 N2 Val(2p) 1.319921296 - -0.225029886 Hartree
21 N2 Ryd(3p) 0.001392999 - 1.185118968 Hartree
22 N2 Val(2p) 1.351096307 - -0.228981624 Hartree
23 N2 Ryd(3p) 0.002345429 - 1.280971338 Hartree
24 N2 Val(2p) 1.726842780 - -0.262933815 Hartree
25 N2 Ryd(3p) 0.003689781 - 0.860976414 Hartree
26 N2 Ryd(3d) 0.000895045 - 2.314594882 Hartree
27 N2 Ryd(3d) 0.000573640 - 1.907603514 Hartree
28 N2 Ryd(3d) 0.000462036 - 1.910004353 Hartree
29 N2 Ryd(3d) 0.001188206 - 2.362521680 Hartree
30 N2 Ryd(3d) 0.001341298 - 2.158341069 Hartree
31 C3 Cor(1s) 1.999996484 - -10.315728913 Hartree
32 C3 Val(2s) 0.736638431 - -0.063657665 Hartree
33 C3 Ryd(3s) 0.004119127 - 1.341646742 Hartree
34 C3 Ryd(4s) 0.000414819 - 3.211875283 Hartree
35 C3 Val(2p) 0.803782514 - 0.038013766 Hartree
36 C3 Ryd(3p) 0.011683952 - 0.724228402 Hartree
37 C3 Val(2p) 0.787904538 - 0.041396782 Hartree
38 C3 Ryd(3p) 0.014897153 - 0.761386269 Hartree
39 C3 Val(2p) 0.818346081 - -0.118514411 Hartree
40 C3 Ryd(3p) 0.001979258 - 0.592923701 Hartree
41 C3 Ryd(3d) 0.002687552 - 2.569126726 Hartree
42 C3 Ryd(3d) 0.001964990 - 2.042737184 Hartree
43 C3 Ryd(3d) 0.002148904 - 2.122386351 Hartree
44 C3 Ryd(3d) 0.003909152 - 2.553618892 Hartree
45 C3 Ryd(3d) 0.000459388 - 2.358528475 Hartree
46 N4 Cor(1s) 1.999998174 - -14.345406075 Hartree
47 N4 Val(2s) 1.401153271 - -0.398780496 Hartree
48 N4 Ryd(3s) 0.001404866 - 1.793509743 Hartree
49 N4 Ryd(4s) 0.000017950 - 4.009223760 Hartree
50 N4 Val(2p) 1.640308305 - -0.213045139 Hartree
51 N4 Ryd(3p) 0.005189054 - 0.920943820 Hartree
52 N4 Val(2p) 1.232636066 - -0.149399164 Hartree
53 N4 Ryd(3p) 0.001930815 - 1.277801491 Hartree
54 N4 Val(2p) 1.206998507 - -0.192541052 Hartree
55 N4 Ryd(3p) 0.000766400 - 0.850640133 Hartree
56 N4 Ryd(3d) 0.003143240 - 2.449851891 Hartree
57 N4 Ryd(3d) 0.002587236 - 1.856931746 Hartree
58 N4 Ryd(3d) 0.000753399 - 1.962686382 Hartree
59 N4 Ryd(3d) 0.002206168 - 2.244326225 Hartree
60 N4 Ryd(3d) 0.001823943 - 2.112603461 Hartree
61 C5 Cor(1s) 1.999996438 - -10.278043106 Hartree
62 C5 Val(2s) 0.863417896 - -0.118205381 Hartree
63 C5 Ryd(3s) 0.002478342 - 1.001921715 Hartree
64 C5 Ryd(4s) 0.000143736 - 4.127054057 Hartree
65 C5 Val(2p) 0.973015540 - -0.040538805 Hartree
66 C5 Ryd(3p) 0.008470715 - 0.893193245 Hartree
67 C5 Val(2p) 0.956355508 - -0.015364039 Hartree
68 C5 Ryd(3p) 0.005046850 - 0.880180963 Hartree
69 C5 Val(2p) 0.822792683 - -0.131864337 Hartree
70 C5 Ryd(3p) 0.003026609 - 0.658146211 Hartree
71 C5 Ryd(3d) 0.001548933 - 2.411354006 Hartree
72 C5 Ryd(3d) 0.000432227 - 2.000447595 Hartree
73 C5 Ryd(3d) 0.001397806 - 2.022990071 Hartree
74 C5 Ryd(3d) 0.001596557 - 2.352158674 Hartree
75 C5 Ryd(3d) 0.000483839 - 2.197144563 Hartree
76 C6 Cor(1s) 1.999993153 - -10.242391395 Hartree
77 C6 Val(2s) 1.012866958 - -0.194540733 Hartree
78 C6 Ryd(3s) 0.000858295 - 1.713638118 Hartree
79 C6 Ryd(4s) 0.000042687 - 4.372326020 Hartree
80 C6 Val(2p) 1.081323703 - -0.111953453 Hartree
81 C6 Ryd(3p) 0.001671955 - 0.741873867 Hartree
82 C6 Val(2p) 1.068144743 - -0.115789094 Hartree
83 C6 Ryd(3p) 0.004452979 - 0.851481227 Hartree
84 C6 Val(2p) 1.232255817 - -0.137441774 Hartree
85 C6 Ryd(3p) 0.003972380 - 0.988630664 Hartree
86 C6 Ryd(3d) 0.000635020 - 2.180937820 Hartree
87 C6 Ryd(3d) 0.000483469 - 2.011784095 Hartree
88 C6 Ryd(3d) 0.000580479 - 2.071434528 Hartree
89 C6 Ryd(3d) 0.000852358 - 2.210394186 Hartree
90 C6 Ryd(3d) 0.001459655 - 2.233788137 Hartree
91 C7 Cor(1s) 1.999995554 - -10.342729437 Hartree
92 C7 Val(2s) 0.770428501 - -0.126234569 Hartree
93 C7 Ryd(3s) 0.004639394 - 1.290529863 Hartree
94 C7 Ryd(4s) 0.000472558 - 3.749233693 Hartree
95 C7 Val(2p) 0.789402432 - -0.131033931 Hartree
96 C7 Ryd(3p) 0.004632246 - 0.720998385 Hartree
97 C7 Val(2p) 0.841815344 - -0.044375054 Hartree
98 C7 Ryd(3p) 0.005915729 - 0.874966457 Hartree
99 C7 Val(2p) 0.713726366 - 0.031536381 Hartree
100 C7 Ryd(3p) 0.022829713 - 0.791513731 Hartree
101 C7 Ryd(3d) 0.001199635 - 2.097337032 Hartree
102 C7 Ryd(3d) 0.002428361 - 2.238986960 Hartree
103 C7 Ryd(3d) 0.004096441 - 2.470754509 Hartree
104 C7 Ryd(3d) 0.000830481 - 2.195751610 Hartree
105 C7 Ryd(3d) 0.002401165 - 2.485626689 Hartree
106 O8 Cor(1s) 1.999997789 - -19.162715295 Hartree
107 O8 Val(2s) 1.702059221 - -0.690278835 Hartree
108 O8 Ryd(3s) 0.000316119 - 2.098822259 Hartree
109 O8 Ryd(4s) 0.000045716 - 3.648229548 Hartree
110 O8 Val(2p) 1.480487000 - -0.272531527 Hartree
111 O8 Ryd(3p) 0.000650783 - 1.099810978 Hartree
112 O8 Val(2p) 1.806297366 - -0.278285877 Hartree
113 O8 Ryd(3p) 0.001645582 - 1.178623376 Hartree
114 O8 Val(2p) 1.592811736 - -0.303878045 Hartree
115 O8 Ryd(3p) 0.000408980 - 1.313455926 Hartree
116 O8 Ryd(3d) 0.000498436 - 1.862116963 Hartree
117 O8 Ryd(3d) 0.004180599 - 2.141557841 Hartree
118 O8 Ryd(3d) 0.003794975 - 2.091910298 Hartree
119 O8 Ryd(3d) 0.000559962 - 1.862375976 Hartree
120 O8 Ryd(3d) 0.005213376 - 2.422198720 Hartree
121 O9 Cor(1s) 1.999997945 - -19.218338570 Hartree
122 O9 Val(2s) 1.625961772 - -0.747634623 Hartree
123 O9 Ryd(3s) 0.001338415 - 2.061264839 Hartree
124 O9 Ryd(4s) 0.000082301 - 3.701288123 Hartree
125 O9 Val(2p) 1.751202810 - -0.342957421 Hartree
126 O9 Ryd(3p) 0.001735874 - 1.132823919 Hartree
127 O9 Val(2p) 1.428940088 - -0.323790626 Hartree
128 O9 Ryd(3p) 0.000836670 - 1.453314778 Hartree
129 O9 Val(2p) 1.732020652 - -0.356594771 Hartree
130 O9 Ryd(3p) 0.001752046 - 1.216427173 Hartree
131 O9 Ryd(3d) 0.000596928 - 2.043765622 Hartree
132 O9 Ryd(3d) 0.002122471 - 1.907171382 Hartree
133 O9 Ryd(3d) 0.002465669 - 2.419077574 Hartree
134 O9 Ryd(3d) 0.000689272 - 2.152501005 Hartree
135 O9 Ryd(3d) 0.002177267 - 2.068028678 Hartree
136 C10 Cor(1s) 1.999994066 - -10.264494678 Hartree
137 C10 Val(2s) 1.048697964 - -0.218941893 Hartree
138 C10 Ryd(3s) 0.002323255 - 1.223265673 Hartree
139 C10 Ryd(4s) 0.000048330 - 4.264108530 Hartree
140 C10 Val(2p) 1.182586961 - -0.112108486 Hartree
141 C10 Ryd(3p) 0.001656391 - 0.683012387 Hartree
142 C10 Val(2p) 0.761110907 - -0.070186861 Hartree
143 C10 Ryd(3p) 0.002526665 - 0.670067680 Hartree
144 C10 Val(2p) 1.111321565 - -0.096490972 Hartree
145 C10 Ryd(3p) 0.002951290 - 0.640267698 Hartree
146 C10 Ryd(3d) 0.001094236 - 1.960482359 Hartree
147 C10 Ryd(3d) 0.001298121 - 2.058610201 Hartree
148 C10 Ryd(3d) 0.001220608 - 2.215322787 Hartree
149 C10 Ryd(3d) 0.001653091 - 2.127158064 Hartree
150 C10 Ryd(3d) 0.000985695 - 2.032563753 Hartree
151 C11 Cor(1s) 1.999994523 - -10.203373315 Hartree
152 C11 Val(2s) 1.118866854 - -0.217464497 Hartree
153 C11 Ryd(3s) 0.000435705 - 1.221467841 Hartree
154 C11 Ryd(4s) 0.000027711 - 4.233479797 Hartree
155 C11 Val(2p) 1.252568551 - -0.106841041 Hartree
156 C11 Ryd(3p) 0.001438377 - 0.619797915 Hartree
157 C11 Val(2p) 1.185488416 - -0.099232602 Hartree
158 C11 Ryd(3p) 0.001814511 - 0.605421864 Hartree
159 C11 Val(2p) 1.141531183 - -0.090771614 Hartree
160 C11 Ryd(3p) 0.001037771 - 0.553850273 Hartree
161 C11 Ryd(3d) 0.000549097 - 1.900635205 Hartree
162 C11 Ryd(3d) 0.000973368 - 2.012527308 Hartree
163 C11 Ryd(3d) 0.000935957 - 2.114533612 Hartree
164 C11 Ryd(3d) 0.001119421 - 2.080421363 Hartree
165 C11 Ryd(3d) 0.000543993 - 1.949090410 Hartree
166 H12 Val(1s) 0.752575004 - 0.078157979 Hartree
167 H12 Ryd(2s) 0.000604666 - 0.636311025 Hartree
168 H13 Val(1s) 0.758640459 - 0.081445407 Hartree
169 H13 Ryd(2s) 0.001170415 - 0.637743360 Hartree
170 H14 Val(1s) 0.756925622 - 0.083103402 Hartree
171 H14 Ryd(2s) 0.001148468 - 0.636892941 Hartree
172 H15 Val(1s) 0.764386092 - 0.078397473 Hartree
173 H15 Ryd(2s) 0.001873214 - 0.627928799 Hartree
174 H16 Val(1s) 0.768488514 - 0.074362227 Hartree
175 H16 Ryd(2s) 0.001850054 - 0.626861852 Hartree
176 H17 Val(1s) 0.706741246 - 0.075056780 Hartree
177 H17 Ryd(2s) 0.002023385 - 0.656454568 Hartree
178 C18 Cor(1s) 1.999994133 - -10.205440903 Hartree
179 C18 Val(2s) 1.117750331 - -0.213727864 Hartree
180 C18 Ryd(3s) 0.000474530 - 1.318538347 Hartree
181 C18 Ryd(4s) 0.000022496 - 4.253421986 Hartree
182 C18 Val(2p) 1.221654049 - -0.107019489 Hartree
183 C18 Ryd(3p) 0.002211475 - 0.691409191 Hartree
184 C18 Val(2p) 1.141696216 - -0.093584405 Hartree
185 C18 Ryd(3p) 0.001831237 - 0.552145276 Hartree
186 C18 Val(2p) 1.243455696 - -0.114236887 Hartree
187 C18 Ryd(3p) 0.000510514 - 0.629056378 Hartree
188 C18 Ryd(3d) 0.000916566 - 2.116293894 Hartree
189 C18 Ryd(3d) 0.000526780 - 1.845860549 Hartree
190 C18 Ryd(3d) 0.001237199 - 2.116857430 Hartree
191 C18 Ryd(3d) 0.000657746 - 2.106498525 Hartree
192 C18 Ryd(3d) 0.000860223 - 2.055930103 Hartree
193 H19 Val(1s) 0.744197924 - 0.072293048 Hartree
194 H19 Ryd(2s) 0.001082392 - 0.665296416 Hartree
195 H20 Val(1s) 0.739095152 - 0.074444510 Hartree
196 H20 Ryd(2s) 0.000857675 - 0.689498779 Hartree
197 H21 Val(1s) 0.727335209 - 0.104736814 Hartree
198 H21 Ryd(2s) 0.001293695 - 0.647073031 Hartree
199 O22 Cor(1s) 1.999997719 - -19.119902049 Hartree
200 O22 Val(2s) 1.702700413 - -0.647487498 Hartree
201 O22 Ryd(3s) 0.000796428 - 2.137195941 Hartree
202 O22 Ryd(4s) 0.000042713 - 3.617344490 Hartree
203 O22 Val(2p) 1.785621105 - -0.240095470 Hartree
204 O22 Ryd(3p) 0.001310882 - 1.220599922 Hartree
205 O22 Val(2p) 1.629735555 - -0.254276319 Hartree
206 O22 Ryd(3p) 0.000595622 - 1.306934404 Hartree
207 O22 Val(2p) 1.445013793 - -0.225555176 Hartree
208 O22 Ryd(3p) 0.000719693 - 1.054280186 Hartree
209 O22 Ryd(3d) 0.003952996 - 2.371432658 Hartree
210 O22 Ryd(3d) 0.000962251 - 1.881580717 Hartree
211 O22 Ryd(3d) 0.003084121 - 2.000457719 Hartree
212 O22 Ryd(3d) 0.004090401 - 2.264387243 Hartree
213 O22 Ryd(3d) 0.001285849 - 2.073689201 Hartree
214 H23 Val(1s) 0.563951974 - 0.138607833 Hartree
215 H23 Ryd(2s) 0.003108514 - 0.634251407 Hartree
216 C24 Cor(1s) 1.999995902 - -10.236403099 Hartree
217 C24 Val(2s) 0.885906583 - -0.099530065 Hartree
218 C24 Ryd(3s) 0.001148565 - 1.102266963 Hartree
219 C24 Ryd(4s) 0.000067572 - 4.323953451 Hartree
220 C24 Val(2p) 1.053042772 - -0.048782437 Hartree
221 C24 Ryd(3p) 0.005324666 - 1.185850791 Hartree
222 C24 Val(2p) 1.029560003 - -0.121580867 Hartree
223 C24 Ryd(3p) 0.002994435 - 0.771207223 Hartree
224 C24 Val(2p) 1.072110518 - -0.058228160 Hartree
225 C24 Ryd(3p) 0.004190069 - 1.014828135 Hartree
226 C24 Ryd(3d) 0.000533404 - 2.048790663 Hartree
227 C24 Ryd(3d) 0.000766266 - 2.335506177 Hartree
228 C24 Ryd(3d) 0.000526007 - 2.144915575 Hartree
229 C24 Ryd(3d) 0.000601427 - 2.257548975 Hartree
230 C24 Ryd(3d) 0.000701976 - 2.232857343 Hartree
231 C25 Cor(1s) 1.999996293 - -10.229762476 Hartree
232 C25 Val(2s) 0.962997352 - -0.121735197 Hartree
233 C25 Ryd(3s) 0.000545742 - 1.189969862 Hartree
234 C25 Ryd(4s) 0.000062255 - 4.065873405 Hartree
235 C25 Val(2p) 1.148000238 - -0.063947627 Hartree
236 C25 Ryd(3p) 0.004201724 - 0.992171757 Hartree
237 C25 Val(2p) 1.000045805 - -0.125286625 Hartree
238 C25 Ryd(3p) 0.001215445 - 0.680354883 Hartree
239 C25 Val(2p) 1.081338104 - -0.059059165 Hartree
240 C25 Ryd(3p) 0.003510966 - 0.790231675 Hartree
241 C25 Ryd(3d) 0.000612506 - 1.919259509 Hartree
242 C25 Ryd(3d) 0.000875386 - 2.290101557 Hartree
243 C25 Ryd(3d) 0.000639606 - 2.083313131 Hartree
244 C25 Ryd(3d) 0.000695045 - 2.173270008 Hartree
245 C25 Ryd(3d) 0.000671049 - 2.175723108 Hartree
246 C26 Cor(1s) 1.999996272 - -10.228245567 Hartree
247 C26 Val(2s) 0.968088180 - -0.126719237 Hartree
248 C26 Ryd(3s) 0.000580670 - 1.260816715 Hartree
249 C26 Ryd(4s) 0.000058163 - 3.961447702 Hartree
250 C26 Val(2p) 1.053478840 - -0.030546339 Hartree
251 C26 Ryd(3p) 0.004163040 - 0.685903597 Hartree
252 C26 Val(2p) 1.018742656 - -0.123313996 Hartree
253 C26 Ryd(3p) 0.001373076 - 0.667253958 Hartree
254 C26 Val(2p) 1.168313783 - -0.085255540 Hartree
255 C26 Ryd(3p) 0.004609602 - 1.025321885 Hartree
256 C26 Ryd(3d) 0.000549683 - 2.021723257 Hartree
257 C26 Ryd(3d) 0.000786007 - 2.279310335 Hartree
258 C26 Ryd(3d) 0.000679544 - 1.984738429 Hartree
259 C26 Ryd(3d) 0.000614911 - 2.264032071 Hartree
260 C26 Ryd(3d) 0.000831593 - 2.059930649 Hartree
261 C27 Cor(1s) 1.999996246 - -10.230965927 Hartree
262 C27 Val(2s) 0.971743940 - -0.125018522 Hartree
263 C27 Ryd(3s) 0.000612832 - 1.237033096 Hartree
264 C27 Ryd(4s) 0.000061835 - 3.996734809 Hartree
265 C27 Val(2p) 1.202452522 - -0.077734913 Hartree
266 C27 Ryd(3p) 0.004975597 - 1.086832279 Hartree
267 C27 Val(2p) 0.967446806 - -0.118302736 Hartree
268 C27 Ryd(3p) 0.001364240 - 0.617745597 Hartree
269 C27 Val(2p) 1.053425032 - -0.054901759 Hartree
270 C27 Ryd(3p) 0.003837541 - 0.724972579 Hartree
271 C27 Ryd(3d) 0.000510456 - 1.914528879 Hartree
272 C27 Ryd(3d) 0.000716043 - 2.260055705 Hartree
273 C27 Ryd(3d) 0.000604719 - 2.123468026 Hartree
274 C27 Ryd(3d) 0.000924967 - 2.131617107 Hartree
275 C27 Ryd(3d) 0.000780895 - 2.187873965 Hartree
276 C28 Cor(1s) 1.999996466 - -10.264427280 Hartree
277 C28 Val(2s) 0.886187893 - -0.120461574 Hartree
278 C28 Ryd(3s) 0.000953867 - 1.023966517 Hartree
279 C28 Ryd(4s) 0.000085411 - 4.112077065 Hartree
280 C28 Val(2p) 0.961257549 - -0.051521058 Hartree
281 C28 Ryd(3p) 0.006176777 - 1.022102319 Hartree
282 C28 Val(2p) 1.043001431 - -0.136896105 Hartree
283 C28 Ryd(3p) 0.001724497 - 0.706630397 Hartree
284 C28 Val(2p) 1.028768901 - -0.067178810 Hartree
285 C28 Ryd(3p) 0.006065612 - 0.987044841 Hartree
286 C28 Ryd(3d) 0.000780908 - 2.010423236 Hartree
287 C28 Ryd(3d) 0.001265470 - 2.362719817 Hartree
288 C28 Ryd(3d) 0.000655325 - 2.145134468 Hartree
289 C28 Ryd(3d) 0.000629610 - 2.288522071 Hartree
290 C28 Ryd(3d) 0.000709607 - 2.253023827 Hartree
291 C29 Cor(1s) 1.999996117 - -10.230210252 Hartree
292 C29 Val(2s) 0.960316225 - -0.114090377 Hartree
293 C29 Ryd(3s) 0.000691675 - 1.329122239 Hartree
294 C29 Ryd(4s) 0.000063904 - 4.004750110 Hartree
295 C29 Val(2p) 1.050588300 - -0.036033971 Hartree
296 C29 Ryd(3p) 0.003969725 - 0.784932826 Hartree
297 C29 Val(2p) 0.990112017 - -0.125554863 Hartree
298 C29 Ryd(3p) 0.001595233 - 0.705711498 Hartree
299 C29 Val(2p) 1.187107334 - -0.092415191 Hartree
300 C29 Ryd(3p) 0.004520022 - 1.055501356 Hartree
301 C29 Ryd(3d) 0.000541840 - 2.015779427 Hartree
302 C29 Ryd(3d) 0.000792895 - 2.301695354 Hartree
303 C29 Ryd(3d) 0.000713582 - 2.015469291 Hartree
304 C29 Ryd(3d) 0.000649465 - 2.299360867 Hartree
305 C29 Ryd(3d) 0.000802988 - 2.090477240 Hartree
306 H30 Val(1s) 0.713621892 - 0.106393511 Hartree
307 H30 Ryd(2s) 0.001816058 - 0.626376456 Hartree
308 N31 Cor(1s) 1.999999693 - -14.579491916 Hartree
309 N31 Val(2s) 1.095032177 - -0.454082235 Hartree
310 N31 Ryd(3s) 0.004811349 - 1.487732755 Hartree
311 N31 Ryd(4s) 0.000421619 - 3.626330171 Hartree
312 N31 Val(2p) 1.105895368 - -0.247856649 Hartree
313 N31 Ryd(3p) 0.012553742 - 1.016199539 Hartree
314 N31 Val(2p) 1.165163013 - -0.310437493 Hartree
315 N31 Ryd(3p) 0.002778993 - 0.771067492 Hartree
316 N31 Val(2p) 1.069508199 - -0.244932082 Hartree
317 N31 Ryd(3p) 0.012534104 - 1.029480373 Hartree
318 N31 Ryd(3d) 0.003291991 - 1.997920326 Hartree
319 N31 Ryd(3d) 0.005028880 - 2.380967282 Hartree
320 N31 Ryd(3d) 0.002928131 - 2.120427083 Hartree
321 N31 Ryd(3d) 0.001790465 - 2.203113671 Hartree
322 N31 Ryd(3d) 0.003977344 - 2.261291957 Hartree
323 O32 Cor(1s) 1.999997962 - -19.188090305 Hartree
324 O32 Val(2s) 1.751686629 - -0.728017132 Hartree
325 O32 Ryd(3s) 0.001594404 - 1.782298289 Hartree
326 O32 Ryd(4s) 0.000044535 - 3.270807250 Hartree
327 O32 Val(2p) 1.378291120 - -0.255822553 Hartree
328 O32 Ryd(3p) 0.000555697 - 1.171140454 Hartree
329 O32 Val(2p) 1.516919548 - -0.283035953 Hartree
330 O32 Ryd(3p) 0.001756530 - 0.991828359 Hartree
331 O32 Val(2p) 1.718161013 - -0.284108933 Hartree
332 O32 Ryd(3p) 0.002107926 - 1.091465498 Hartree
333 O32 Ryd(3d) 0.003081138 - 2.051320392 Hartree
334 O32 Ryd(3d) 0.003211736 - 2.356113317 Hartree
335 O32 Ryd(3d) 0.000463130 - 1.873293199 Hartree
336 O32 Ryd(3d) 0.002500120 - 2.324581156 Hartree
337 O32 Ryd(3d) 0.001400127 - 2.046739183 Hartree
338 O33 Cor(1s) 1.999997944 - -19.188245003 Hartree
339 O33 Val(2s) 1.751353275 - -0.727433666 Hartree
340 O33 Ryd(3s) 0.001587859 - 1.791949707 Hartree
341 O33 Ryd(4s) 0.000046318 - 3.278456439 Hartree
342 O33 Val(2p) 1.854758748 - -0.291742999 Hartree
343 O33 Ryd(3p) 0.002358804 - 1.110859560 Hartree
344 O33 Val(2p) 1.441451502 - -0.277122331 Hartree
345 O33 Ryd(3p) 0.001488185 - 1.002795926 Hartree
346 O33 Val(2p) 1.313046353 - -0.252947078 Hartree
347 O33 Ryd(3p) 0.000585262 - 1.151980830 Hartree
348 O33 Ryd(3d) 0.000527460 - 1.872864474 Hartree
349 O33 Ryd(3d) 0.002754497 - 2.227825222 Hartree
350 O33 Ryd(3d) 0.003173894 - 2.237772574 Hartree
351 O33 Ryd(3d) 0.000529535 - 1.890347223 Hartree
352 O33 Ryd(3d) 0.003735848 - 2.427970277 Hartree
353 H34 Val(1s) 0.723238570 - 0.100539089 Hartree
354 H34 Ryd(2s) 0.001300766 - 0.581472572 Hartree
355 H35 Val(1s) 0.746762613 - 0.086599932 Hartree
356 H35 Ryd(2s) 0.000710162 - 0.548067161 Hartree
357 H36 Val(1s) 0.742558525 - 0.086191022 Hartree
358 H36 Ryd(2s) 0.001290271 - 0.588108019 Hartree
359 H37 Val(1s) 0.735337730 - 0.088226808 Hartree
360 H37 Ryd(2s) 0.002683962 - 0.657593722 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999993223 - -10.266899825 Hartree
2 CR(1)N2 s(100.00%) 1.999999590 - -14.372478421 Hartree
3 CR(1)C3 s(100.00%) 1.999996484 - -10.315728913 Hartree
4 CR(1)N4 s(100.00%) 1.999998174 - -14.345406075 Hartree
5 CR(1)C5 s(100.00%) 1.999996438 - -10.278043106 Hartree
6 CR(1)C6 s(100.00%) 1.999993153 - -10.242391395 Hartree
7 CR(1)C7 s(100.00%) 1.999995554 - -10.342729437 Hartree
8 CR(1)O8 s(100.00%) 1.999997789 - -19.162715295 Hartree
9 CR(1)O9 s(100.00%) 1.999997945 - -19.218338570 Hartree
10 CR(1)C10 s(100.00%) 1.999994066 - -10.264494678 Hartree
11 CR(1)C11 s(100.00%) 1.999994523 - -10.203373315 Hartree
12 CR(1)C18 s(100.00%) 1.999994133 - -10.205440903 Hartree
13 CR(1)O22 s(100.00%) 1.999997719 - -19.119902049 Hartree
14 CR(1)C24 s(100.00%) 1.999995902 - -10.236403099 Hartree
15 CR(1)C25 s(100.00%) 1.999996293 - -10.229762476 Hartree
16 CR(1)C26 s(100.00%) 1.999996272 - -10.228245567 Hartree
17 CR(1)C27 s(100.00%) 1.999996246 - -10.230965927 Hartree
18 CR(1)C28 s(100.00%) 1.999996466 - -10.264427280 Hartree
19 CR(1)C29 s(100.00%) 1.999996117 - -10.230210252 Hartree
20 CR(1)N31 s(100.00%) 1.999999693 - -14.579491916 Hartree
21 CR(1)O32 s(100.00%) 1.999997962 - -19.188090305 Hartree
22 CR(1)O33 s(100.00%) 1.999997944 - -19.188245003 Hartree
23 LP(1)N2 s(3.99%)p24.07(95.99%)d0.01(0.03%) 1.754779127 - -0.275450119 Hartree
24 LP(1)N4 s(30.87%)p2.24(69.00%)d0.00(0.14%) 1.895854610 - -0.307663049 Hartree
25 LP(1)O8 s(57.97%)p0.72(41.97%)d0.00(0.06%) 1.974718067 - -0.569412256 Hartree
26 LP(2)O8 s(0.01%)p99.99(99.76%)d18.79(0.22%) 1.845473270 - -0.281194855 Hartree
27 LP(1)O9 s(39.08%)p1.56(60.84%)d0.00(0.08%) 1.963662242 - -0.521202662 Hartree
28 LP(2)O9 s(0.00%)p1.00(99.88%)d0.00(0.12%) 1.775406965 - -0.344211265 Hartree
29 LP(1)O22 s(59.23%)p0.69(40.72%)d0.00(0.05%) 1.978098024 - -0.534001910 Hartree
30 LP(2)O22 s(0.00%)p1.00(99.78%)d0.00(0.21%) 1.852902952 - -0.237141787 Hartree
31 LP(1)N31 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.171767412 - -0.323408312 Hartree
32 LP(1)O32 s(75.14%)p0.33(24.84%)d0.00(0.02%) 1.981518467 - -0.668231417 Hartree
33 LP(2)O32 s(0.13%)p99.99(99.72%)d1.19(0.15%) 1.897724663 - -0.297180557 Hartree
34 LP(1)O33 s(75.11%)p0.33(24.87%)d0.00(0.02%) 1.981453047 - -0.667524149 Hartree
35 LP(2)O33 s(0.13%)p99.99(99.71%)d1.15(0.15%) 1.897065993 - -0.296852305 Hartree
36 BD(1)C1(N2) 1s(22.71%)p3.40(77.18%)d0.01(0.12%) 0.796177713 - -0.058919940 Hartree
37 BD(1)N2(C1) 2s(34.29%)p1.91(65.64%)d0.00(0.07%) 1.214336338 - -0.276470601 Hartree
38 BD(1)C1(C6) 1s(25.54%)p2.91(74.40%)d0.00(0.05%) 0.976470712 - -0.111542702 Hartree
39 BD(1)C6(C1) 6s(26.31%)p2.80(73.64%)d0.00(0.04%) 1.007709623 - -0.119055129 Hartree
40 BD(1)C1(C24) 1s(27.69%)p2.61(72.25%)d0.00(0.06%) 0.998471480 - -0.095179814 Hartree
41 BD(1)C24(C1) 24s(31.42%)p2.18(68.53%)d0.00(0.05%) 1.002543779 - -0.093812815 Hartree
42 BD(1)C1(H37) 1s(24.07%)p3.15(75.84%)d0.00(0.08%) 1.271590697 - -0.165346059 Hartree
43 BD(1)H37(C1) 37s(100.00%) 0.735294305 - 0.092635147 Hartree
44 BD(1)N2(C3) 2s(35.03%)p1.85(64.88%)d0.00(0.08%) 1.286577891 - -0.282223704 Hartree
45 BD(1)C3(N2) 3s(32.74%)p2.05(67.13%)d0.00(0.13%) 0.790526177 - 0.001903467 Hartree
46 BD(1)N2(H23) 2s(26.56%)p2.76(73.36%)d0.00(0.08%) 1.433659297 - -0.320603753 Hartree
47 BD(1)H23(N2) 23s(100.00%) 0.563910114 - 0.144393084 Hartree
48 BD(1)C3(N4) 3s(32.47%)p2.08(67.41%)d0.00(0.12%) 0.835162275 - -0.037368499 Hartree
49 BD(1)N4(C3) 4s(27.96%)p2.57(71.88%)d0.01(0.16%) 1.225453410 - -0.234102814 Hartree
50 BD(1)C3(O22) 3s(34.18%)p1.92(65.67%)d0.00(0.14%) 0.707525143 - 0.088406163 Hartree
51 BD(1)O22(C3) 22s(40.34%)p1.47(59.33%)d0.01(0.33%) 1.306371148 - -0.366245855 Hartree
52 BD(2)C3(O22) 3s(0.35%)p99.99(99.41%)d0.70(0.24%) 0.818493956 - -0.117269771 Hartree
53 BD(2)O22(C3) 22s(0.40%)p99.99(99.32%)d0.71(0.28%) 1.439612837 - -0.227040561 Hartree
54 BD(1)N4(C5) 4s(41.03%)p1.43(58.78%)d0.00(0.19%) 1.184770655 - -0.212918192 Hartree
55 BD(1)C5(N4) 5s(33.83%)p1.95(66.07%)d0.00(0.10%) 0.819969574 - 0.044938886 Hartree
56 BD(2)N4(C5) 4s(0.10%)p99.99(99.65%)d2.47(0.25%) 1.187122542 - -0.190439890 Hartree
57 BD(2)C5(N4) 5s(0.08%)p99.99(99.76%)d1.89(0.16%) 0.814366654 - -0.134831250 Hartree
58 BD(1)C5(C6) 5s(32.60%)p2.07(67.34%)d0.00(0.06%) 0.968378768 - -0.103860557 Hartree
59 BD(1)C6(C5) 6s(25.54%)p2.91(74.41%)d0.00(0.05%) 1.056142164 - -0.122091367 Hartree
60 BD(1)C5(C18) 5s(33.30%)p2.00(66.66%)d0.00(0.05%) 1.019483810 - -0.099567400 Hartree
61 BD(1)C18(C5) 18s(27.72%)p2.61(72.21%)d0.00(0.07%) 0.989718124 - -0.083626035 Hartree
62 BD(1)C6(C7) 6s(25.32%)p2.95(74.62%)d0.00(0.06%) 1.065200509 - -0.134283411 Hartree
63 BD(1)C7(C6) 7s(38.12%)p1.62(61.82%)d0.00(0.07%) 0.971883548 - -0.114574709 Hartree
64 BD(1)C6(H17) 6s(22.83%)p3.38(77.10%)d0.00(0.07%) 1.268513523 - -0.171890304 Hartree
65 BD(1)H17(C6) 17s(100.00%) 0.706729072 - 0.077507821 Hartree
66 BD(1)C7(O8) 7s(33.71%)p1.96(66.13%)d0.00(0.16%) 0.691831030 - 0.056537094 Hartree
67 BD(1)O8(C7) 8s(41.90%)p1.38(57.76%)d0.01(0.34%) 1.327510468 - -0.423443301 Hartree
68 BD(2)C7(O8) 7s(0.05%)p99.99(99.70%)d5.42(0.26%) 0.774637393 - -0.149549472 Hartree
69 BD(2)O8(C7) 8s(0.10%)p99.99(99.60%)d3.13(0.30%) 1.448607534 - -0.269534239 Hartree
70 BD(1)C7(O9) 7s(28.13%)p2.55(71.64%)d0.01(0.23%) 0.684558158 - -0.022229013 Hartree
71 BD(1)O9(C7) 9s(33.11%)p2.02(66.73%)d0.00(0.15%) 1.407816211 - -0.463230083 Hartree
72 BD(1)O9(C10) 9s(27.76%)p2.60(72.12%)d0.00(0.12%) 1.398825245 - -0.441147660 Hartree
73 BD(1)C10(O9) 10s(17.68%)p4.64(82.09%)d0.01(0.23%) 0.621954121 - -0.064392089 Hartree
74 BD(1)C10(C11) 10s(29.98%)p2.33(69.96%)d0.00(0.06%) 1.008145934 - -0.098092665 Hartree
75 BD(1)C11(C10) 11s(27.90%)p2.58(72.03%)d0.00(0.06%) 0.991530582 - -0.088335278 Hartree
76 BD(1)C10(H15) 10s(26.30%)p2.80(73.61%)d0.00(0.09%) 1.241807052 - -0.153246866 Hartree
77 BD(1)H15(C10) 15s(100.00%) 0.764371747 - 0.080928056 Hartree
78 BD(1)C10(H16) 10s(26.19%)p2.81(73.71%)d0.00(0.10%) 1.238173940 - -0.153236257 Hartree
79 BD(1)H16(C10) 16s(100.00%) 0.768474194 - 0.076879943 Hartree
80 BD(1)C11(H12) 11s(23.75%)p3.21(76.16%)d0.00(0.09%) 1.233722606 - -0.135173060 Hartree
81 BD(1)H12(C11) 12s(100.00%) 0.752574989 - 0.078077190 Hartree
82 BD(1)C11(H13) 11s(24.17%)p3.13(75.75%)d0.00(0.08%) 1.238309680 - -0.135611341 Hartree
83 BD(1)H13(C11) 13s(100.00%) 0.758638953 - 0.082272858 Hartree
84 BD(1)C11(H14) 11s(24.20%)p3.13(75.72%)d0.00(0.08%) 1.239857509 - -0.135601349 Hartree
85 BD(1)H14(C11) 14s(100.00%) 0.756924158 - 0.083920623 Hartree
86 BD(1)C18(H19) 18s(23.61%)p3.23(76.31%)d0.00(0.09%) 1.236335183 - -0.143364884 Hartree
87 BD(1)H19(C18) 19s(100.00%) 0.744196728 - 0.073035049 Hartree
88 BD(1)C18(H20) 18s(23.50%)p3.25(76.42%)d0.00(0.09%) 1.238261382 - -0.143914437 Hartree
89 BD(1)H20(C18) 20s(100.00%) 0.739094165 - 0.075124046 Hartree
90 BD(1)C18(H21) 18s(25.17%)p2.97(74.76%)d0.00(0.07%) 1.265666218 - -0.138627196 Hartree
91 BD(1)H21(C18) 21s(100.00%) 0.727333492 - 0.105645327 Hartree
92 BD(1)C24(C25) 24s(34.08%)p1.93(65.87%)d0.00(0.05%) 1.018740072 - -0.048707672 Hartree
93 BD(1)C25(C24) 25s(35.13%)p1.84(64.80%)d0.00(0.07%) 0.980470473 - -0.028051455 Hartree
94 BD(1)C24(C29) 24s(34.45%)p1.90(65.50%)d0.00(0.05%) 1.007434887 - -0.040818589 Hartree
95 BD(1)C29(C24) 29s(35.78%)p1.79(64.15%)d0.00(0.07%) 0.983973636 - -0.025377106 Hartree
96 BD(2)C24(C29) 24s(0.01%)p1.00(99.96%)d0.00(0.03%) 1.014579299 - -0.138195473 Hartree
97 BD(2)C29(C24) 29s(0.00%)p1.00(99.94%)d0.00(0.05%) 0.947588956 - -0.135967690 Hartree
98 BD(1)C25(C26) 25s(35.61%)p1.81(64.32%)d0.00(0.06%) 1.002998519 - -0.035793349 Hartree
99 BD(1)C26(C25) 26s(35.38%)p1.82(64.55%)d0.00(0.07%) 0.991315768 - -0.031063205 Hartree
100 BD(2)C25(C26) 25s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.960479008 - -0.137999353 Hartree
101 BD(2)C26(C25) 26s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.987368958 - -0.136356599 Hartree
102 BD(1)C25(H36) 25s(29.18%)p2.42(70.75%)d0.00(0.07%) 1.252997377 - -0.151329901 Hartree
103 BD(1)H36(C25) 36s(100.00%) 0.742552642 - 0.087726779 Hartree
104 BD(1)C26(C27) 26s(35.10%)p1.85(64.83%)d0.00(0.07%) 0.987692648 - -0.031499674 Hartree
105 BD(1)C27(C26) 27s(35.68%)p1.80(64.26%)d0.00(0.06%) 1.003650465 - -0.034722888 Hartree
106 BD(1)C26(H35) 26s(29.45%)p2.39(70.48%)d0.00(0.07%) 1.247750823 - -0.148740037 Hartree
107 BD(1)H35(C26) 35s(100.00%) 0.746760820 - 0.087439612 Hartree
108 BD(1)C27(C28) 27s(33.97%)p1.94(65.95%)d0.00(0.08%) 0.976250534 - -0.032530043 Hartree
109 BD(1)C28(C27) 28s(37.66%)p1.65(62.29%)d0.00(0.05%) 1.022003248 - -0.059289526 Hartree
110 BD(2)C27(C28) 27s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.949838437 - -0.135435914 Hartree
111 BD(2)C28(C27) 28s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.067670627 - -0.154909209 Hartree
112 BD(1)C27(H34) 27s(30.28%)p2.30(69.65%)d0.00(0.07%) 1.270052310 - -0.154900525 Hartree
113 BD(1)H34(C27) 34s(100.00%) 0.723231640 - 0.102245953 Hartree
114 BD(1)C28(C29) 28s(37.74%)p1.65(62.21%)d0.00(0.05%) 1.014792571 - -0.054202159 Hartree
115 BD(1)C29(C28) 29s(34.14%)p1.93(65.79%)d0.00(0.07%) 0.981036750 - -0.033465425 Hartree
116 BD(1)C28(N31) 28s(24.50%)p3.08(75.35%)d0.01(0.14%) 0.816862231 - -0.096151349 Hartree
117 BD(1)N31(C28) 31s(36.19%)p1.76(63.76%)d0.00(0.05%) 1.278446127 - -0.377384181 Hartree
118 BD(1)C29(H30) 29s(30.02%)p2.33(69.91%)d0.00(0.07%) 1.279513455 - -0.156455719 Hartree
119 BD(1)H30(C29) 30s(100.00%) 0.713609079 - 0.108737155 Hartree
120 BD(1)N31(O32) 31s(31.82%)p2.14(68.07%)d0.00(0.11%) 0.998361329 - -0.272272795 Hartree
121 BD(1)O32(N31) 32s(24.80%)p3.02(74.87%)d0.01(0.33%) 1.054495242 - -0.294097633 Hartree
122 BD(1)N31(O33) 31s(31.86%)p2.14(68.03%)d0.00(0.11%) 0.998297107 - -0.271988845 Hartree
123 BD(1)O33(N31) 33s(24.82%)p3.02(74.85%)d0.01(0.33%) 1.054289749 - -0.293799848 Hartree
124 BD(1)O32(O33) 32s(0.00%)p1.00(99.80%)d0.00(0.20%) 1.442538457 - -0.282299059 Hartree
125 BD(1)O33(O32) 33s(0.00%)p1.00(99.80%)d0.00(0.20%) 1.439079528 - -0.281931945 Hartree
126 RY(1)C1 s(1.99%)p47.52(94.40%)d1.82(3.61%) 0.006477139 - 1.142651303 Hartree
127 RY(2)C1 s(0.54%)p99.99(94.32%)d9.46(5.13%) 0.003547141 - 0.878488838 Hartree
128 RY(3)C1 s(12.35%)p4.04(49.87%)d3.06(37.78%) 0.001738639 - 1.307292966 Hartree
129 RY(4)C1 s(13.04%)p3.81(49.67%)d2.86(37.29%) 0.001192489 - 1.281768872 Hartree
130 RY(5)C1 s(4.45%)p0.38(1.70%)d21.07(93.84%) 0.000590324 - 2.126888149 Hartree
131 RY(6)C1 s(48.51%)p0.01(0.63%)d1.05(50.87%) 0.000354820 - 1.909071538 Hartree
132 RY(7)C1 s(16.97%)p0.15(2.60%)d4.74(80.43%) 0.000307357 - 1.937725952 Hartree
133 RY(8)C1 s(14.70%)p0.25(3.71%)d5.55(81.59%) 0.000126028 - 2.492005411 Hartree
134 RY(9)C1 s(1.48%)p1.80(2.67%)d64.66(95.85%) 0.000067183 - 2.180751022 Hartree
135 RY(10)C1 s(85.95%)p0.01(0.75%)d0.15(13.30%) 0.000023820 - 4.031160846 Hartree
136 RY(1)N2 s(7.70%)p11.73(90.24%)d0.27(2.07%) 0.003817997 - 0.962171239 Hartree
137 RY(2)N2 s(2.17%)p40.02(86.90%)d5.03(10.93%) 0.001848575 - 1.522634967 Hartree
138 RY(3)N2 s(47.20%)p0.93(44.10%)d0.18(8.70%) 0.001302558 - 1.324774109 Hartree
139 RY(4)N2 s(29.67%)p2.05(60.93%)d0.32(9.40%) 0.000634714 - 1.497400721 Hartree
140 RY(5)N2 s(5.36%)p0.08(0.42%)d17.59(94.23%) 0.000232475 - 2.072399673 Hartree
141 RY(6)N2 s(8.24%)p0.30(2.48%)d10.84(89.28%) 0.000199713 - 2.066214377 Hartree
142 RY(7)N2 s(4.54%)p2.81(12.76%)d18.20(82.69%) 0.000073277 - 2.204109607 Hartree
143 RY(8)N2 s(62.99%)p0.01(0.69%)d0.58(36.33%) 0.000040611 - 3.244685898 Hartree
144 RY(9)N2 s(10.80%)p0.12(1.27%)d8.14(87.93%) 0.000030622 - 2.232668614 Hartree
145 RY(10)N2 s(21.46%)p0.02(0.35%)d3.64(78.19%) 0.000015920 - 2.319804078 Hartree
146 RY(1)C3 s(11.66%)p7.53(87.75%)d0.05(0.59%) 0.016211826 - 0.836465599 Hartree
147 RY(2)C3 s(1.04%)p70.48(73.17%)d24.84(25.79%) 0.012466485 - 1.188987812 Hartree
148 RY(3)C3 s(0.70%)p15.15(10.58%)d99.99(88.72%) 0.003968755 - 1.960845268 Hartree
149 RY(4)C3 s(27.09%)p0.41(11.15%)d2.28(61.76%) 0.002729639 - 2.022497405 Hartree
150 RY(5)C3 s(30.52%)p0.71(21.63%)d1.57(47.85%) 0.002019657 - 1.653565242 Hartree
151 RY(6)C3 s(0.86%)p2.21(1.89%)d99.99(97.25%) 0.001086287 - 1.994469107 Hartree
152 RY(7)C3 s(54.70%)p0.33(17.92%)d0.50(27.38%) 0.000446772 - 1.796329270 Hartree
153 RY(8)C3 s(6.56%)p8.59(56.37%)d5.65(37.07%) 0.000202136 - 1.379318627 Hartree
154 RY(9)C3 s(65.28%)p0.30(19.78%)d0.23(14.94%) 0.000091078 - 3.083252586 Hartree
155 RY(10)C3 s(1.85%)p0.08(0.14%)d52.96(98.01%) 0.000005675 - 2.324294221 Hartree
156 RY(1)N4 s(3.10%)p30.29(93.88%)d0.97(3.02%) 0.004516510 - 0.939691812 Hartree
157 RY(2)N4 s(7.10%)p12.95(91.98%)d0.13(0.92%) 0.001447686 - 1.222053029 Hartree
158 RY(3)N4 s(67.56%)p0.15(10.43%)d0.33(22.01%) 0.001118227 - 1.886916529 Hartree
159 RY(4)N4 s(0.40%)p99.99(62.86%)d90.74(36.74%) 0.000395196 - 1.274143907 Hartree
160 RY(5)N4 s(0.03%)p99.99(32.06%)d99.99(67.91%) 0.000111713 - 1.610097256 Hartree
161 RY(6)N4 s(9.62%)p0.51(4.94%)d8.88(85.44%) 0.000052224 - 2.148737744 Hartree
162 RY(7)N4 s(6.92%)p0.27(1.85%)d13.18(91.23%) 0.000036437 - 1.956417262 Hartree
163 RY(8)N4 s(4.74%)p0.47(2.21%)d19.64(93.05%) 0.000025431 - 2.067687751 Hartree
164 RY(9)N4 s(20.37%)p0.02(0.44%)d3.89(79.19%) 0.000008858 - 2.558699824 Hartree
165 RY(10)N4 s(80.20%)p0.00(0.04%)d0.25(19.76%) 0.000005721 - 3.805431634 Hartree
166 RY(1)C5 s(10.49%)p7.96(83.51%)d0.57(6.00%) 0.008939552 - 0.863568390 Hartree
167 RY(2)C5 s(3.32%)p24.91(82.69%)d4.21(13.99%) 0.003460202 - 0.964524110 Hartree
168 RY(3)C5 s(0.78%)p99.99(78.30%)d26.91(20.92%) 0.003036128 - 1.254485704 Hartree
169 RY(4)C5 s(15.66%)p1.48(23.19%)d3.91(61.15%) 0.001165761 - 1.838531405 Hartree
170 RY(5)C5 s(58.30%)p0.03(1.55%)d0.69(40.15%) 0.000607629 - 1.583513271 Hartree
171 RY(6)C5 s(3.21%)p2.28(7.30%)d27.90(89.49%) 0.000369143 - 1.900675086 Hartree
172 RY(7)C5 s(14.31%)p0.68(9.68%)d5.31(76.02%) 0.000267002 - 2.049633956 Hartree
173 RY(8)C5 s(1.46%)p7.82(11.41%)d59.77(87.14%) 0.000136276 - 1.874404603 Hartree
174 RY(9)C5 s(83.54%)p0.03(2.14%)d0.17(14.32%) 0.000016456 - 3.915880965 Hartree
175 RY(10)C5 s(9.13%)p0.04(0.41%)d9.91(90.47%) 0.000010286 - 2.286721367 Hartree
176 RY(1)C6 s(1.25%)p77.85(97.36%)d1.11(1.39%) 0.004784947 - 0.930756105 Hartree
177 RY(2)C6 s(2.06%)p45.08(93.05%)d2.37(4.88%) 0.003835169 - 1.056737012 Hartree
178 RY(3)C6 s(0.02%)p99.99(90.97%)d99.99(9.01%) 0.001690147 - 0.889187227 Hartree
179 RY(4)C6 s(91.28%)p0.04(3.88%)d0.05(4.84%) 0.000621830 - 1.745973356 Hartree
180 RY(5)C6 s(1.54%)p0.22(0.34%)d63.92(98.12%) 0.000322443 - 2.057561456 Hartree
181 RY(6)C6 s(1.75%)p1.11(1.95%)d54.90(96.30%) 0.000280409 - 2.089747592 Hartree
182 RY(7)C6 s(0.38%)p9.89(3.78%)d99.99(95.84%) 0.000183681 - 2.205747680 Hartree
183 RY(8)C6 s(1.97%)p3.23(6.37%)d46.50(91.66%) 0.000170619 - 1.982070327 Hartree
184 RY(9)C6 s(1.14%)p2.17(2.48%)d84.26(96.38%) 0.000116732 - 2.148771952 Hartree
185 RY(10)C6 s(98.61%)p0.00(0.05%)d0.01(1.34%) 0.000028703 - 4.257331110 Hartree
186 RY(1)C7 s(5.47%)p17.19(94.07%)d0.08(0.46%) 0.022423371 - 0.795444301 Hartree
187 RY(2)C7 s(10.60%)p4.83(51.16%)d3.61(38.24%) 0.007271564 - 1.456731907 Hartree
188 RY(3)C7 s(1.98%)p7.47(14.82%)d41.92(83.19%) 0.003679265 - 2.015154870 Hartree
189 RY(4)C7 s(5.96%)p3.23(19.23%)d12.56(74.81%) 0.003499678 - 2.126354688 Hartree
190 RY(5)C7 s(1.01%)p80.15(80.56%)d18.34(18.44%) 0.002372769 - 0.942471963 Hartree
191 RY(6)C7 s(3.56%)p4.13(14.71%)d22.97(81.73%) 0.001045532 - 2.213670695 Hartree
192 RY(7)C7 s(72.38%)p0.22(16.25%)d0.16(11.37%) 0.000960044 - 1.415753345 Hartree
193 RY(8)C7 s(93.07%)p0.01(0.93%)d0.06(6.00%) 0.000395236 - 3.730296879 Hartree
194 RY(9)C7 s(2.24%)p3.85(8.63%)d39.71(89.12%) 0.000231665 - 1.874598712 Hartree
195 RY(10)C7 s(3.72%)p0.09(0.34%)d25.80(95.94%) 0.000029114 - 2.304930496 Hartree
196 RY(1)O8 s(1.66%)p58.69(97.71%)d0.38(0.63%) 0.001710688 - 1.222996210 Hartree
197 RY(2)O8 s(0.08%)p99.99(97.74%)d26.21(2.17%) 0.000631534 - 1.064099912 Hartree
198 RY(3)O8 s(73.79%)p0.04(3.31%)d0.31(22.90%) 0.000126713 - 2.342585016 Hartree
199 RY(4)O8 s(5.20%)p16.58(86.23%)d1.65(8.57%) 0.000098892 - 1.133831711 Hartree
200 RY(5)O8 s(16.23%)p0.08(1.23%)d5.08(82.54%) 0.000037133 - 2.155074479 Hartree
201 RY(6)O8 s(84.61%)p0.02(2.06%)d0.16(13.33%) 0.000027184 - 2.998437920 Hartree
202 RY(7)O8 s(0.55%)p1.92(1.05%)d99.99(98.40%) 0.000011932 - 1.810251841 Hartree
203 RY(8)O8 s(5.19%)p0.43(2.24%)d17.83(92.57%) 0.000009606 - 2.202196246 Hartree
204 RY(9)O8 s(6.61%)p0.86(5.72%)d13.26(87.67%) 0.000004229 - 2.456176587 Hartree
205 RY(10)O8 s(6.10%)p0.59(3.61%)d14.81(90.30%) 0.000002602 - 2.332062330 Hartree
206 RY(1)O9 s(39.15%)p1.37(53.51%)d0.19(7.34%) 0.002809360 - 1.170466909 Hartree
207 RY(2)O9 s(0.02%)p99.99(94.62%)d99.99(5.37%) 0.001894903 - 1.085548106 Hartree
208 RY(3)O9 s(6.86%)p11.45(78.54%)d2.13(14.61%) 0.000903637 - 1.896218043 Hartree
209 RY(4)O9 s(57.08%)p0.54(30.69%)d0.21(12.23%) 0.000394216 - 2.036934825 Hartree
210 RY(5)O9 s(0.53%)p1.81(0.96%)d99.99(98.51%) 0.000098676 - 1.942175045 Hartree
211 RY(6)O9 s(1.62%)p7.12(11.56%)d53.45(86.81%) 0.000038801 - 2.293282793 Hartree
212 RY(7)O9 s(28.73%)p0.72(20.56%)d1.76(50.70%) 0.000034230 - 2.470402432 Hartree
213 RY(8)O9 s(63.73%)p0.02(0.96%)d0.55(35.31%) 0.000020459 - 3.371832489 Hartree
214 RY(9)O9 s(1.43%)p2.61(3.72%)d66.44(94.85%) 0.000011648 - 1.946511931 Hartree
215 RY(10)O9 s(0.89%)p5.92(5.30%)d99.99(93.81%) 0.000005642 - 1.941104749 Hartree
216 RY(1)C10 s(15.02%)p5.35(80.33%)d0.31(4.65%) 0.003825771 - 0.901263471 Hartree
217 RY(2)C10 s(0.00%)p1.00(70.18%)d0.42(29.82%) 0.001778393 - 1.246976713 Hartree
218 RY(3)C10 s(18.19%)p3.99(72.67%)d0.50(9.14%) 0.001672494 - 0.812357752 Hartree
219 RY(4)C10 s(11.27%)p2.47(27.86%)d5.40(60.87%) 0.000863043 - 1.584485085 Hartree
220 RY(5)C10 s(0.02%)p99.99(8.52%)d99.99(91.46%) 0.000734102 - 1.746179153 Hartree
221 RY(6)C10 s(7.57%)p1.69(12.77%)d10.52(79.66%) 0.000382854 - 2.000978403 Hartree
222 RY(7)C10 s(51.56%)p0.05(2.64%)d0.89(45.80%) 0.000075162 - 2.016936703 Hartree
223 RY(8)C10 s(0.13%)p99.99(21.45%)d99.99(78.43%) 0.000044909 - 1.689248192 Hartree
224 RY(9)C10 s(51.09%)p0.02(0.77%)d0.94(48.14%) 0.000014580 - 3.138233213 Hartree
225 RY(10)C10 s(44.99%)p0.08(3.45%)d1.15(51.56%) 0.000002726 - 2.709440112 Hartree
226 RY(1)C11 s(1.50%)p63.42(94.90%)d2.40(3.60%) 0.002004956 - 0.722347914 Hartree
227 RY(2)C11 s(0.00%)p1.00(83.52%)d0.20(16.48%) 0.001456610 - 0.894902908 Hartree
228 RY(3)C11 s(7.57%)p11.50(87.07%)d0.71(5.36%) 0.000203184 - 0.853624959 Hartree
229 RY(4)C11 s(85.06%)p0.02(1.97%)d0.15(12.97%) 0.000158593 - 1.471679024 Hartree
230 RY(5)C11 s(2.90%)p1.69(4.90%)d31.79(92.19%) 0.000068283 - 2.038301811 Hartree
231 RY(6)C11 s(0.05%)p99.99(5.53%)d99.99(94.43%) 0.000013458 - 1.924555729 Hartree
232 RY(7)C11 s(13.10%)p0.16(2.07%)d6.48(84.84%) 0.000004154 - 2.011193275 Hartree
233 RY(8)C11 s(2.86%)p3.37(9.64%)d30.57(87.50%) 0.000000178 - 1.814414803 Hartree
234 RY(9)C11 s(75.33%)p0.12(9.06%)d0.21(15.61%) 0.000000840 - 3.383852510 Hartree
235 RY(10)C11 s(11.62%)p0.14(1.66%)d7.46(86.72%) 0.000000282 - 2.156763926 Hartree
236 RY(1)H12 s(100.00%) 0.000604680 - 0.636391814 Hartree
237 RY(1)H13 s(100.00%) 0.001171922 - 0.636915910 Hartree
238 RY(1)H14 s(100.00%) 0.001149932 - 0.636075720 Hartree
239 RY(1)H15 s(100.00%) 0.001887559 - 0.625398216 Hartree
240 RY(1)H16 s(100.00%) 0.001864374 - 0.624344136 Hartree
241 RY(1)H17 s(100.00%) 0.002035559 - 0.654003527 Hartree
242 RY(1)C18 s(0.46%)p99.99(95.49%)d8.82(4.05%) 0.002342018 - 0.778848720 Hartree
243 RY(2)C18 s(1.49%)p43.23(64.47%)d22.82(34.04%) 0.000665836 - 1.174836133 Hartree
244 RY(3)C18 s(42.96%)p1.20(51.45%)d0.13(5.59%) 0.000615388 - 1.043292331 Hartree
245 RY(4)C18 s(33.28%)p1.33(44.22%)d0.68(22.50%) 0.000115852 - 1.185433173 Hartree
246 RY(5)C18 s(3.36%)p1.78(5.98%)d27.02(90.66%) 0.000029713 - 2.131515389 Hartree
247 RY(6)C18 s(7.04%)p3.66(25.74%)d9.55(67.22%) 0.000025436 - 1.721432027 Hartree
248 RY(7)C18 s(47.76%)p0.13(6.20%)d0.96(46.05%) 0.000014694 - 2.395713754 Hartree
249 RY(8)C18 s(60.46%)p0.01(0.31%)d0.65(39.24%) 0.000007175 - 3.344455440 Hartree
250 RY(9)C18 s(1.48%)p2.31(3.42%)d64.15(95.10%) 0.000005540 - 1.965535756 Hartree
251 RY(10)C18 s(1.73%)p1.75(3.02%)d55.06(95.25%) 0.000002501 - 1.925912862 Hartree
252 RY(1)H19 s(100.00%) 0.001083588 - 0.664554415 Hartree
253 RY(1)H20 s(100.00%) 0.000858662 - 0.688819243 Hartree
254 RY(1)H21 s(100.00%) 0.001295412 - 0.646164519 Hartree
255 RY(1)O22 s(3.52%)p27.31(96.21%)d0.08(0.27%) 0.001511313 - 1.228585375 Hartree
256 RY(2)O22 s(0.97%)p99.99(97.53%)d1.56(1.51%) 0.000739839 - 1.060417231 Hartree
257 RY(3)O22 s(72.72%)p0.34(24.48%)d0.04(2.80%) 0.000501771 - 2.310472777 Hartree
258 RY(4)O22 s(35.73%)p1.49(53.14%)d0.31(11.14%) 0.000084366 - 1.516512912 Hartree
259 RY(5)O22 s(31.43%)p0.65(20.44%)d1.53(48.13%) 0.000052195 - 2.500710453 Hartree
260 RY(6)O22 s(0.84%)p1.95(1.64%)d99.99(97.52%) 0.000023972 - 1.854337396 Hartree
261 RY(7)O22 s(1.82%)p0.17(0.31%)d53.74(97.87%) 0.000010085 - 2.185575647 Hartree
262 RY(8)O22 s(21.64%)p0.02(0.52%)d3.60(77.84%) 0.000001167 - 2.776875329 Hartree
263 RY(9)O22 s(14.79%)p0.32(4.70%)d5.44(80.51%) 0.000001723 - 1.994376286 Hartree
264 RY(10)O22 s(16.57%)p0.11(1.90%)d4.92(81.54%) 0.000000429 - 2.497054725 Hartree
265 RY(1)H23 s(100.00%) 0.003150373 - 0.628466155 Hartree
266 RY(1)C24 s(1.03%)p90.11(93.06%)d5.72(5.91%) 0.005309978 - 1.287419492 Hartree
267 RY(2)C24 s(1.51%)p62.60(94.29%)d2.79(4.20%) 0.004166042 - 1.167480764 Hartree
268 RY(3)C24 s(2.54%)p36.41(92.41%)d1.99(5.05%) 0.002805820 - 0.792585584 Hartree
269 RY(4)C24 s(91.90%)p0.04(3.41%)d0.05(4.69%) 0.000831154 - 1.178582443 Hartree
270 RY(5)C24 s(1.02%)p0.07(0.07%)d96.59(98.90%) 0.000626626 - 1.917586930 Hartree
271 RY(6)C24 s(2.69%)p1.40(3.77%)d34.82(93.55%) 0.000204776 - 2.417860581 Hartree
272 RY(7)C24 s(2.30%)p2.56(5.89%)d39.89(91.81%) 0.000122960 - 1.880439233 Hartree
273 RY(8)C24 s(64.62%)p0.03(2.20%)d0.51(33.18%) 0.000070892 - 3.635125962 Hartree
274 RY(9)C24 s(32.31%)p0.13(4.16%)d1.97(63.53%) 0.000029830 - 2.887632680 Hartree
275 RY(10)C24 s(0.13%)p6.77(0.87%)d99.99(99.00%) 0.000008148 - 2.246424645 Hartree
276 RY(1)C25 s(0.06%)p99.99(93.35%)d99.99(6.59%) 0.004560078 - 1.242299197 Hartree
277 RY(2)C25 s(0.54%)p99.99(97.45%)d3.68(2.00%) 0.002440571 - 0.770753846 Hartree
278 RY(3)C25 s(0.01%)p1.00(5.88%)d16.00(94.11%) 0.000618564 - 1.831612716 Hartree
279 RY(4)C25 s(0.06%)p99.99(89.53%)d99.99(10.41%) 0.000489850 - 0.721610518 Hartree
280 RY(5)C25 s(85.33%)p0.02(1.50%)d0.15(13.18%) 0.000178451 - 1.181369868 Hartree
281 RY(6)C25 s(14.31%)p0.06(0.93%)d5.92(84.76%) 0.000099507 - 2.267696427 Hartree
282 RY(7)C25 s(89.87%)p0.01(0.78%)d0.10(9.35%) 0.000038439 - 3.895693059 Hartree
283 RY(8)C25 s(1.51%)p2.95(4.44%)d62.34(94.05%) 0.000021268 - 1.832181260 Hartree
284 RY(9)C25 s(6.81%)p0.91(6.22%)d12.78(86.97%) 0.000014548 - 2.332865321 Hartree
285 RY(10)C25 s(1.58%)p0.05(0.08%)d62.12(98.33%) 0.000004568 - 2.267332126 Hartree
286 RY(1)C26 s(0.10%)p99.99(92.67%)d70.38(7.23%) 0.004777857 - 1.249847564 Hartree
287 RY(2)C26 s(0.22%)p99.99(98.86%)d4.31(0.93%) 0.002563128 - 0.692029008 Hartree
288 RY(3)C26 s(0.13%)p89.19(11.90%)d99.99(87.96%) 0.000600709 - 1.757695719 Hartree
289 RY(4)C26 s(0.12%)p99.99(78.67%)d99.99(21.20%) 0.000393507 - 0.833779973 Hartree
290 RY(5)C26 s(99.18%)p0.00(0.29%)d0.01(0.53%) 0.000220868 - 1.042493577 Hartree
291 RY(6)C26 s(0.13%)p7.47(0.98%)d99.99(98.89%) 0.000125429 - 2.333286468 Hartree
292 RY(7)C26 s(97.04%)p0.00(0.14%)d0.03(2.82%) 0.000051349 - 4.134509548 Hartree
293 RY(8)C26 s(0.11%)p79.84(9.00%)d99.99(90.89%) 0.000003845 - 1.737321993 Hartree
294 RY(9)C26 s(1.45%)p0.53(0.77%)d67.63(97.79%) 0.000001940 - 2.321487556 Hartree
295 RY(10)C26 s(1.58%)p4.36(6.90%)d57.75(91.51%) 0.000002921 - 2.089851594 Hartree
296 RY(1)C27 s(0.05%)p99.99(96.66%)d68.90(3.29%) 0.004622886 - 1.144093784 Hartree
297 RY(2)C27 s(0.06%)p99.99(96.62%)d56.41(3.32%) 0.003239724 - 0.809897638 Hartree
298 RY(3)C27 s(0.00%)p1.00(57.48%)d0.74(42.52%) 0.000883903 - 1.132452448 Hartree
299 RY(4)C27 s(0.00%)p1.00(37.05%)d1.70(62.95%) 0.000485458 - 1.397575078 Hartree
300 RY(5)C27 s(81.02%)p0.00(0.19%)d0.23(18.78%) 0.000240660 - 1.264850151 Hartree
301 RY(6)C27 s(18.79%)p0.04(0.71%)d4.29(80.50%) 0.000101454 - 2.159800246 Hartree
302 RY(7)C27 s(44.72%)p0.09(3.92%)d1.15(51.37%) 0.000047318 - 3.027136415 Hartree
303 RY(8)C27 s(53.70%)p0.04(2.03%)d0.82(44.26%) 0.000033581 - 3.301377417 Hartree
304 RY(9)C27 s(0.00%)p1.00(5.52%)d17.12(94.48%) 0.000007470 - 1.737527190 Hartree
305 RY(10)C27 s(1.73%)p0.01(0.01%)d56.83(98.26%) 0.000003225 - 2.287783114 Hartree
306 RY(1)C28 s(0.01%)p1.00(99.35%)d0.01(0.64%) 0.007610303 - 1.106780122 Hartree
307 RY(2)C28 s(1.58%)p56.56(89.52%)d5.62(8.90%) 0.005707829 - 1.179132245 Hartree
308 RY(3)C28 s(6.74%)p9.46(63.71%)d4.39(29.56%) 0.000997553 - 1.031093676 Hartree
309 RY(4)C28 s(89.03%)p0.07(5.92%)d0.06(5.05%) 0.000955123 - 0.994209326 Hartree
310 RY(5)C28 s(0.26%)p39.17(10.33%)d99.99(89.41%) 0.000823107 - 1.779168438 Hartree
311 RY(6)C28 s(0.01%)p1.00(0.67%)d99.99(99.32%) 0.000399038 - 2.477265186 Hartree
312 RY(7)C28 s(0.01%)p1.00(22.31%)d3.48(77.69%) 0.000258635 - 1.612648946 Hartree
313 RY(8)C28 s(16.22%)p0.47(7.65%)d4.70(76.14%) 0.000115464 - 2.541973673 Hartree
314 RY(9)C28 s(83.58%)p0.01(0.70%)d0.19(15.72%) 0.000059970 - 3.843317103 Hartree
315 RY(10)C28 s(2.66%)p0.00(0.01%)d36.62(97.34%) 0.000007159 - 2.334550542 Hartree
316 RY(1)C29 s(0.09%)p99.99(96.37%)d37.95(3.53%) 0.004896036 - 1.188137793 Hartree
317 RY(2)C29 s(0.04%)p99.99(97.86%)d49.81(2.10%) 0.003522457 - 0.840740791 Hartree
318 RY(3)C29 s(0.24%)p99.99(91.26%)d35.14(8.50%) 0.000863881 - 0.711435380 Hartree
319 RY(4)C29 s(0.02%)p99.99(4.59%)d99.99(95.38%) 0.000594540 - 1.843733681 Hartree
320 RY(5)C29 s(88.48%)p0.00(0.42%)d0.13(11.09%) 0.000258678 - 1.252952509 Hartree
321 RY(6)C29 s(11.21%)p0.04(0.40%)d7.88(88.39%) 0.000103456 - 2.239299577 Hartree
322 RY(7)C29 s(53.97%)p0.05(2.94%)d0.80(43.09%) 0.000061668 - 3.236561648 Hartree
323 RY(8)C29 s(38.36%)p0.06(2.24%)d1.55(59.41%) 0.000027947 - 2.977223293 Hartree
324 RY(9)C29 s(6.63%)p0.60(3.97%)d13.49(89.40%) 0.000018301 - 1.973393010 Hartree
325 RY(10)C29 s(1.00%)p0.16(0.16%)d98.51(98.83%) 0.000005443 - 2.322494065 Hartree
326 RY(1)H30 s(100.00%) 0.001828871 - 0.624032813 Hartree
327 RY(1)N31 s(0.00%)p1.00(97.20%)d0.03(2.80%) 0.015936485 - 1.130730064 Hartree
328 RY(2)N31 s(8.06%)p6.30(50.83%)d5.10(41.11%) 0.009316406 - 1.441862982 Hartree
329 RY(3)N31 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.005392014 - 2.003938174 Hartree
330 RY(4)N31 s(19.04%)p1.30(24.77%)d2.95(56.18%) 0.003338083 - 2.173346643 Hartree
331 RY(5)N31 s(0.03%)p96.22(2.96%)d99.99(97.01%) 0.003330529 - 2.461793396 Hartree
332 RY(6)N31 s(0.00%)p1.00(21.32%)d3.69(78.68%) 0.001173095 - 1.595390801 Hartree
333 RY(7)N31 s(81.13%)p0.01(0.81%)d0.22(18.06%) 0.000209033 - 2.745294054 Hartree
334 RY(8)N31 s(73.45%)p0.32(23.59%)d0.04(2.97%) 0.000116194 - 1.861661277 Hartree
335 RY(9)N31 s(0.01%)p99.99(78.66%)d99.99(21.33%) 0.000028002 - 0.961711390 Hartree
336 RY(10)N31 s(18.41%)p0.00(0.01%)d4.43(81.57%) 0.000003557 - 2.506547542 Hartree
337 RY(1)O32 s(0.00%)p1.00(93.81%)d0.07(6.19%) 0.002373462 - 0.984962161 Hartree
338 RY(2)O32 s(1.34%)p69.15(92.83%)d4.34(5.83%) 0.002282004 - 1.087830962 Hartree
339 RY(3)O32 s(79.30%)p0.22(17.58%)d0.04(3.13%) 0.000670198 - 1.924031315 Hartree
340 RY(4)O32 s(16.44%)p2.78(45.70%)d2.30(37.86%) 0.000077921 - 1.475838163 Hartree
341 RY(5)O32 s(32.79%)p0.29(9.47%)d1.76(57.75%) 0.000046103 - 2.204009196 Hartree
342 RY(6)O32 s(0.01%)p1.00(0.03%)d99.99(99.96%) 0.000028949 - 1.813135143 Hartree
343 RY(7)O32 s(10.02%)p1.78(17.88%)d7.19(72.10%) 0.000010151 - 2.280691222 Hartree
344 RY(8)O32 s(16.15%)p0.43(6.92%)d4.76(76.93%) 0.000006829 - 2.014047723 Hartree
345 RY(9)O32 s(0.29%)p22.13(6.40%)d99.99(93.31%) 0.000000382 - 2.042876896 Hartree
346 RY(10)O32 s(43.59%)p0.23(10.16%)d1.06(46.25%) 0.000000829 - 3.122988411 Hartree
347 RY(1)O33 s(0.01%)p1.00(93.83%)d0.07(6.16%) 0.002381469 - 0.986385340 Hartree
348 RY(2)O33 s(1.26%)p73.81(92.95%)d4.60(5.79%) 0.002284402 - 1.092066161 Hartree
349 RY(3)O33 s(79.32%)p0.22(17.54%)d0.04(3.14%) 0.000670027 - 1.936653848 Hartree
350 RY(4)O33 s(16.54%)p2.80(46.36%)d2.24(37.10%) 0.000079067 - 1.466643568 Hartree
351 RY(5)O33 s(33.10%)p0.26(8.66%)d1.76(58.24%) 0.000047113 - 2.220709013 Hartree
352 RY(6)O33 s(0.01%)p1.00(0.03%)d99.99(99.97%) 0.000028624 - 1.811799394 Hartree
353 RY(7)O33 s(9.83%)p1.75(17.17%)d7.42(73.00%) 0.000010517 - 2.287732307 Hartree
354 RY(8)O33 s(16.89%)p0.49(8.32%)d4.43(74.79%) 0.000006861 - 2.011025208 Hartree
355 RY(9)O33 s(0.00%)p1.00(6.34%)d14.78(93.66%) 0.000000309 - 2.037042047 Hartree
356 RY(10)O33 s(42.98%)p0.22(9.58%)d1.10(47.44%) 0.000000833 - 3.133627518 Hartree
357 RY(1)H34 s(100.00%) 0.001307697 - 0.579765709 Hartree
358 RY(1)H35 s(100.00%) 0.000711955 - 0.547227482 Hartree
359 RY(1)H36 s(100.00%) 0.001296154 - 0.586572261 Hartree
360 RY(1)H37 s(100.00%) 0.002727387 - 0.653185383 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999993223 - -10.266899825 Hartree
2 CR(1)N2 2 1.999999590 - -14.372478421 Hartree
3 CR(1)C3 3 1.999996484 - -10.315728913 Hartree
4 CR(1)N4 4 1.999998174 - -14.345406075 Hartree
5 CR(1)C5 5 1.999996438 - -10.278043106 Hartree
6 CR(1)C6 6 1.999993153 - -10.242391395 Hartree
7 CR(1)C7 7 1.999995554 - -10.342729437 Hartree
8 CR(1)O8 8 1.999997789 - -19.162715295 Hartree
9 CR(1)O9 9 1.999997945 - -19.218338570 Hartree
10 CR(1)C10 10 1.999994066 - -10.264494678 Hartree
11 CR(1)C11 11 1.999994523 - -10.203373315 Hartree
12 CR(1)C18 12 1.999994133 - -10.205440903 Hartree
13 CR(1)O22 13 1.999997719 - -19.119902049 Hartree
14 CR(1)C24 14 1.999995902 - -10.236403099 Hartree
15 CR(1)C25 15 1.999996293 - -10.229762476 Hartree
16 CR(1)C26 16 1.999996272 - -10.228245567 Hartree
17 CR(1)C27 17 1.999996246 - -10.230965927 Hartree
18 CR(1)C28 18 1.999996466 - -10.264427280 Hartree
19 CR(1)C29 19 1.999996117 - -10.230210252 Hartree
20 CR(1)N31 20 1.999999693 - -14.579491916 Hartree
21 CR(1)O32 21 1.999997962 - -19.188090305 Hartree
22 CR(1)O33 22 1.999997944 - -19.188245003 Hartree
23 LP(1)N2 23 1.754779127 - -0.275450119 Hartree
24 LP(1)N4 24 1.895854610 - -0.307663049 Hartree
25 LP(1)O8 25 1.974718067 - -0.569412256 Hartree
26 LP(2)O8 26 1.845473270 - -0.281194855 Hartree
27 LP(1)O9 27 1.963662242 - -0.521202662 Hartree
28 LP(2)O9 28 1.775406965 - -0.344211265 Hartree
29 LP(1)O22 29 1.978098024 - -0.534001910 Hartree
30 LP(2)O22 30 1.852902952 - -0.237141787 Hartree
31 LP(1)N31 31 1.171767412 - -0.323408312 Hartree
32 LP(1)O32 32 1.981518467 - -0.668231417 Hartree
33 LP(2)O32 33 1.897724663 - -0.297180557 Hartree
34 LP(1)O33 34 1.981453047 - -0.667524149 Hartree
35 LP(2)O33 35 1.897065993 - -0.296852305 Hartree
36 BD(1)C1-N2 36, 37 1.982010166 - -0.674910169 Hartree
37 BD(1)C1-C6 38, 39 1.955295499 - -0.555340721 Hartree
38 BD(1)C1-C24 40, 41 1.971863714 - -0.569893987 Hartree
39 BD(1)C1-H37 42, 43 1.974817984 - -0.501011269 Hartree
40 BD(1)N2-C3 44, 45 1.991219279 - -0.727352382 Hartree
41 BD(1)N2-H23 46, 47 1.980629208 - -0.619688183 Hartree
42 BD(1)C3-N4 48, 49 1.978871131 - -0.671345396 Hartree
43 BD(1)C3-O22 50, 51 1.995037958 - -0.891486464 Hartree
44 BD(2)C3-O22 52, 53 1.975274907 - -0.368455840 Hartree
45 BD(1)N4-C5 54, 55 1.988187087 - -0.777543503 Hartree
46 BD(2)N4-C5 56, 57 1.907948875 - -0.340861692 Hartree
47 BD(1)C5-C6 58, 59 1.966072224 - -0.575912612 Hartree
48 BD(1)C5-C18 60, 61 1.982883719 - -0.575297179 Hartree
49 BD(1)C6-C7 62, 63 1.970698489 - -0.599278673 Hartree
50 BD(1)C6-H17 64, 65 1.956502651 - -0.507048533 Hartree
51 BD(1)C7-O8 66, 67 1.996813793 - -0.942226490 Hartree
52 BD(2)C7-O8 68, 69 1.989533364 - -0.405434877 Hartree
53 BD(1)C7-O9 70, 71 1.992639544 - -0.847020301 Hartree
54 BD(1)O9-C10 72, 73 1.987604500 - -0.734725917 Hartree
55 BD(1)C10-C11 74, 75 1.992164629 - -0.563412685 Hartree
56 BD(1)C10-H15 76, 77 1.987477741 - -0.510568205 Hartree
57 BD(1)C10-H16 78, 79 1.987716028 - -0.511331239 Hartree
58 BD(1)C11-H12 80, 81 1.982284927 - -0.489598439 Hartree
59 BD(1)C11-H13 82, 83 1.989557409 - -0.488580566 Hartree
60 BD(1)C11-H14 84, 85 1.989456787 - -0.488163599 Hartree
61 BD(1)C18-H19 86, 87 1.973234216 - -0.493201838 Hartree
62 BD(1)C18-H20 88, 89 1.969765750 - -0.492323302 Hartree
63 BD(1)C18-H21 90, 91 1.987603475 - -0.486704974 Hartree
64 BD(1)C24-C25 92, 93 1.976488952 - -0.617471149 Hartree
65 BD(1)C24-C29 94, 95 1.971671473 - -0.619341187 Hartree
66 BD(2)C24-C29 96, 97 1.644109188 - -0.279317346 Hartree
67 BD(1)C25-C26 98, 99 1.980769640 - -0.618384161 Hartree
68 BD(2)C25-C26 100, 101 1.639491190 - -0.277904714 Hartree
69 BD(1)C25-H36 102, 103 1.981813550 - -0.514862572 Hartree
70 BD(1)C26-C27 104, 105 1.977006345 - -0.619591472 Hartree
71 BD(1)C26-H35 106, 107 1.982694995 - -0.515112609 Hartree
72 BD(1)C27-C28 108, 109 1.977405815 - -0.635652436 Hartree
73 BD(2)C27-C28 110, 111 1.644764456 - -0.288288685 Hartree
74 BD(1)C27-H34 112, 113 1.979468495 - -0.515482428 Hartree
75 BD(1)C28-C29 114, 115 1.976016532 - -0.634518955 Hartree
76 BD(1)C28-N31 116, 117 1.990019176 - -0.743764622 Hartree
77 BD(1)C29-H30 118, 119 1.977902081 - -0.511248304 Hartree
78 BD(1)N31-O32 120, 121 1.995647275 - -0.974834798 Hartree
79 BD(1)N31-O33 122, 123 1.995683199 - -0.975727153 Hartree
80 BD(1)O32-O33 124, 125 1.992024458 - -0.309518374 Hartree
81 BD*(1)C1-N2 0.028503885 - 0.339519628 Hartree
82 BD*(1)C1-C6 0.028884836 - 0.324742890 Hartree
83 BD*(1)C1-C24 0.029151546 - 0.380901359 Hartree
84 BD*(1)C1-H37 0.032067019 - 0.428300357 Hartree
85 BD*(1)N2-C3 0.085884789 - 0.447032145 Hartree
86 BD*(1)N2-H23 0.016940202 - 0.443477514 Hartree
87 BD*(1)C3-N4 0.081744555 - 0.399874083 Hartree
88 BD*(1)C3-O22 0.018858333 - 0.613646771 Hartree
89 BD*(2)C3-O22 0.282831885 β 0.024145508 Hartree
90 BD*(1)N4-C5 0.016553142 β 0.609564198 Hartree
91 BD*(2)N4-C5 0.093540321 β 0.015590552 Hartree
92 BD*(1)C5-C6 0.058448708 β 0.349960689 Hartree
93 BD*(1)C5-C18 0.026318215 β 0.392103744 Hartree
94 BD*(1)C6-C7 0.066385568 β 0.350420553 Hartree
95 BD*(1)C6-H17 0.018739945 β 0.412666050 Hartree
96 BD*(1)C7-O8 0.022527706 β 0.575320282 Hartree
97 BD*(2)C7-O8 0.233711563 β -0.013648833 Hartree
98 BD*(1)C7-O9 0.099734825 β 0.361561205 Hartree
99 BD*(1)O9-C10 0.033174866 β 0.229186168 Hartree
100 BD*(1)C10-C11 0.007511888 β 0.376984743 Hartree
101 BD*(1)C10-H15 0.018701059 β 0.438249395 Hartree
102 BD*(1)C10-H16 0.018932107 β 0.434974925 Hartree
103 BD*(1)C11-H12 0.004012668 β 0.432502570 Hartree
104 BD*(1)C11-H13 0.007391224 β 0.435242083 Hartree
105 BD*(1)C11-H14 0.007324880 β 0.436482873 Hartree
106 BD*(1)C18-H19 0.007297695 β 0.422872003 Hartree
107 BD*(1)C18-H20 0.007589797 β 0.423532911 Hartree
108 BD*(1)C18-H21 0.005396235 β 0.453723105 Hartree
109 BD*(1)C24-C25 0.022721594 β 0.540712023 Hartree
110 BD*(1)C24-C29 0.019737050 β 0.553145492 Hartree
111 BD*(2)C24-C29 0.318059067 β 0.005154183 Hartree
112 BD*(1)C25-C26 0.013544646 β 0.551527607 Hartree
113 BD*(2)C25-C26 0.308356776 β 0.003548762 Hartree
114 BD*(1)C25-H36 0.013736469 β 0.451259450 Hartree
115 BD*(1)C26-C27 0.014336768 β 0.553368911 Hartree
116 BD*(1)C26-H35 0.011816648 β 0.453812183 Hartree
117 BD*(1)C27-C28 0.020847967 β 0.543832867 Hartree
118 BD*(2)C27-C28 0.372744609 β -0.002056439 Hartree
119 BD*(1)C27-H34 0.013815456 β 0.462827855 Hartree
120 BD*(1)C28-C29 0.019812790 β 0.546851371 Hartree
121 BD*(1)C28-N31 0.105289183 β 0.270229092 Hartree
122 BD*(1)C29-H30 0.015220454 β 0.463529740 Hartree
123 BD*(1)N31-O32 0.057209296 β 0.408464370 Hartree
124 BD*(1)N31-O33 0.056903657 β 0.409938461 Hartree
125 BD*(1)O32-O33 0.889593527 β -0.254712631 Hartree
126 RY(1)C1 126 0.006477139 β 1.142651303 Hartree
127 RY(2)C1 127 0.003547141 β 0.878488838 Hartree
128 RY(3)C1 128 0.001738639 β 1.307292966 Hartree
129 RY(4)C1 129 0.001192489 β 1.281768872 Hartree
130 RY(5)C1 130 0.000590324 β 2.126888149 Hartree
131 RY(6)C1 131 0.000354820 β 1.909071538 Hartree
132 RY(7)C1 132 0.000307357 β 1.937725952 Hartree
133 RY(8)C1 133 0.000126028 β 2.492005411 Hartree
134 RY(9)C1 134 0.000067183 β 2.180751022 Hartree
135 RY(10)C1 135 0.000023820 β 4.031160846 Hartree
136 RY(1)N2 136 0.003817997 β 0.962171239 Hartree
137 RY(2)N2 137 0.001848575 β 1.522634967 Hartree
138 RY(3)N2 138 0.001302558 β 1.324774109 Hartree
139 RY(4)N2 139 0.000634714 β 1.497400721 Hartree
140 RY(5)N2 140 0.000232475 β 2.072399673 Hartree
141 RY(6)N2 141 0.000199713 β 2.066214377 Hartree
142 RY(7)N2 142 0.000073277 β 2.204109607 Hartree
143 RY(8)N2 143 0.000040611 β 3.244685898 Hartree
144 RY(9)N2 144 0.000030622 β 2.232668614 Hartree
145 RY(10)N2 145 0.000015920 β 2.319804078 Hartree
146 RY(1)C3 146 0.016211826 β 0.836465599 Hartree
147 RY(2)C3 147 0.012466485 β 1.188987812 Hartree
148 RY(3)C3 148 0.003968755 β 1.960845268 Hartree
149 RY(4)C3 149 0.002729639 β 2.022497405 Hartree
150 RY(5)C3 150 0.002019657 β 1.653565242 Hartree
151 RY(6)C3 151 0.001086287 β 1.994469107 Hartree
152 RY(7)C3 152 0.000446772 β 1.796329270 Hartree
153 RY(8)C3 153 0.000202136 β 1.379318627 Hartree
154 RY(9)C3 154 0.000091078 β 3.083252586 Hartree
155 RY(10)C3 155 0.000005675 β 2.324294221 Hartree
156 RY(1)N4 156 0.004516510 β 0.939691812 Hartree
157 RY(2)N4 157 0.001447686 β 1.222053029 Hartree
158 RY(3)N4 158 0.001118227 β 1.886916529 Hartree
159 RY(4)N4 159 0.000395196 β 1.274143907 Hartree
160 RY(5)N4 160 0.000111713 β 1.610097256 Hartree
161 RY(6)N4 161 0.000052224 β 2.148737744 Hartree
162 RY(7)N4 162 0.000036437 β 1.956417262 Hartree
163 RY(8)N4 163 0.000025431 β 2.067687751 Hartree
164 RY(9)N4 164 0.000008858 β 2.558699824 Hartree
165 RY(10)N4 165 0.000005721 β 3.805431634 Hartree
166 RY(1)C5 166 0.008939552 β 0.863568390 Hartree
167 RY(2)C5 167 0.003460202 β 0.964524110 Hartree
168 RY(3)C5 168 0.003036128 β 1.254485704 Hartree
169 RY(4)C5 169 0.001165761 β 1.838531405 Hartree
170 RY(5)C5 170 0.000607629 β 1.583513271 Hartree
171 RY(6)C5 171 0.000369143 β 1.900675086 Hartree
172 RY(7)C5 172 0.000267002 β 2.049633956 Hartree
173 RY(8)C5 173 0.000136276 β 1.874404603 Hartree
174 RY(9)C5 174 0.000016456 β 3.915880965 Hartree
175 RY(10)C5 175 0.000010286 β 2.286721367 Hartree
176 RY(1)C6 176 0.004784947 β 0.930756105 Hartree
177 RY(2)C6 177 0.003835169 β 1.056737012 Hartree
178 RY(3)C6 178 0.001690147 β 0.889187227 Hartree
179 RY(4)C6 179 0.000621830 β 1.745973356 Hartree
180 RY(5)C6 180 0.000322443 β 2.057561456 Hartree
181 RY(6)C6 181 0.000280409 β 2.089747592 Hartree
182 RY(7)C6 182 0.000183681 β 2.205747680 Hartree
183 RY(8)C6 183 0.000170619 β 1.982070327 Hartree
184 RY(9)C6 184 0.000116732 β 2.148771952 Hartree
185 RY(10)C6 185 0.000028703 β 4.257331110 Hartree
186 RY(1)C7 186 0.022423371 β 0.795444301 Hartree
187 RY(2)C7 187 0.007271564 β 1.456731907 Hartree
188 RY(3)C7 188 0.003679265 β 2.015154870 Hartree
189 RY(4)C7 189 0.003499678 β 2.126354688 Hartree
190 RY(5)C7 190 0.002372769 β 0.942471963 Hartree
191 RY(6)C7 191 0.001045532 β 2.213670695 Hartree
192 RY(7)C7 192 0.000960044 β 1.415753345 Hartree
193 RY(8)C7 193 0.000395236 β 3.730296879 Hartree
194 RY(9)C7 194 0.000231665 β 1.874598712 Hartree
195 RY(10)C7 195 0.000029114 β 2.304930496 Hartree
196 RY(1)O8 196 0.001710688 β 1.222996210 Hartree
197 RY(2)O8 197 0.000631534 β 1.064099912 Hartree
198 RY(3)O8 198 0.000126713 β 2.342585016 Hartree
199 RY(4)O8 199 0.000098892 β 1.133831711 Hartree
200 RY(5)O8 200 0.000037133 β 2.155074479 Hartree
201 RY(6)O8 201 0.000027184 β 2.998437920 Hartree
202 RY(7)O8 202 0.000011932 β 1.810251841 Hartree
203 RY(8)O8 203 0.000009606 β 2.202196246 Hartree
204 RY(9)O8 204 0.000004229 β 2.456176587 Hartree
205 RY(10)O8 205 0.000002602 β 2.332062330 Hartree
206 RY(1)O9 206 0.002809360 β 1.170466909 Hartree
207 RY(2)O9 207 0.001894903 β 1.085548106 Hartree
208 RY(3)O9 208 0.000903637 β 1.896218043 Hartree
209 RY(4)O9 209 0.000394216 β 2.036934825 Hartree
210 RY(5)O9 210 0.000098676 β 1.942175045 Hartree
211 RY(6)O9 211 0.000038801 β 2.293282793 Hartree
212 RY(7)O9 212 0.000034230 β 2.470402432 Hartree
213 RY(8)O9 213 0.000020459 β 3.371832489 Hartree
214 RY(9)O9 214 0.000011648 β 1.946511931 Hartree
215 RY(10)O9 215 0.000005642 β 1.941104749 Hartree
216 RY(1)C10 216 0.003825771 β 0.901263471 Hartree
217 RY(2)C10 217 0.001778393 β 1.246976713 Hartree
218 RY(3)C10 218 0.001672494 β 0.812357752 Hartree
219 RY(4)C10 219 0.000863043 β 1.584485085 Hartree
220 RY(5)C10 220 0.000734102 β 1.746179153 Hartree
221 RY(6)C10 221 0.000382854 β 2.000978403 Hartree
222 RY(7)C10 222 0.000075162 β 2.016936703 Hartree
223 RY(8)C10 223 0.000044909 β 1.689248192 Hartree
224 RY(9)C10 224 0.000014580 β 3.138233213 Hartree
225 RY(10)C10 225 0.000002726 β 2.709440112 Hartree
226 RY(1)C11 226 0.002004956 β 0.722347914 Hartree
227 RY(2)C11 227 0.001456610 β 0.894902908 Hartree
228 RY(3)C11 228 0.000203184 β 0.853624959 Hartree
229 RY(4)C11 229 0.000158593 β 1.471679024 Hartree
230 RY(5)C11 230 0.000068283 β 2.038301811 Hartree
231 RY(6)C11 231 0.000013458 β 1.924555729 Hartree
232 RY(7)C11 232 0.000004154 β 2.011193275 Hartree
233 RY(8)C11 233 0.000000178 β 1.814414803 Hartree
234 RY(9)C11 234 0.000000840 β 3.383852510 Hartree
235 RY(10)C11 235 0.000000282 β 2.156763926 Hartree
236 RY(1)H12 236 0.000604680 β 0.636391814 Hartree
237 RY(1)H13 237 0.001171922 β 0.636915910 Hartree
238 RY(1)H14 238 0.001149932 β 0.636075720 Hartree
239 RY(1)H15 239 0.001887559 β 0.625398216 Hartree
240 RY(1)H16 240 0.001864374 β 0.624344136 Hartree
241 RY(1)H17 241 0.002035559 β 0.654003527 Hartree
242 RY(1)C18 242 0.002342018 β 0.778848720 Hartree
243 RY(2)C18 243 0.000665836 β 1.174836133 Hartree
244 RY(3)C18 244 0.000615388 β 1.043292331 Hartree
245 RY(4)C18 245 0.000115852 β 1.185433173 Hartree
246 RY(5)C18 246 0.000029713 β 2.131515389 Hartree
247 RY(6)C18 247 0.000025436 β 1.721432027 Hartree
248 RY(7)C18 248 0.000014694 β 2.395713754 Hartree
249 RY(8)C18 249 0.000007175 β 3.344455440 Hartree
250 RY(9)C18 250 0.000005540 β 1.965535756 Hartree
251 RY(10)C18 251 0.000002501 β 1.925912862 Hartree
252 RY(1)H19 252 0.001083588 β 0.664554415 Hartree
253 RY(1)H20 253 0.000858662 β 0.688819243 Hartree
254 RY(1)H21 254 0.001295412 β 0.646164519 Hartree
255 RY(1)O22 255 0.001511313 β 1.228585375 Hartree
256 RY(2)O22 256 0.000739839 β 1.060417231 Hartree
257 RY(3)O22 257 0.000501771 β 2.310472777 Hartree
258 RY(4)O22 258 0.000084366 β 1.516512912 Hartree
259 RY(5)O22 259 0.000052195 β 2.500710453 Hartree
260 RY(6)O22 260 0.000023972 β 1.854337396 Hartree
261 RY(7)O22 261 0.000010085 β 2.185575647 Hartree
262 RY(8)O22 262 0.000001167 β 2.776875329 Hartree
263 RY(9)O22 263 0.000001723 β 1.994376286 Hartree
264 RY(10)O22 264 0.000000429 β 2.497054725 Hartree
265 RY(1)H23 265 0.003150373 β 0.628466155 Hartree
266 RY(1)C24 266 0.005309978 β 1.287419492 Hartree
267 RY(2)C24 267 0.004166042 β 1.167480764 Hartree
268 RY(3)C24 268 0.002805820 β 0.792585584 Hartree
269 RY(4)C24 269 0.000831154 β 1.178582443 Hartree
270 RY(5)C24 270 0.000626626 β 1.917586930 Hartree
271 RY(6)C24 271 0.000204776 β 2.417860581 Hartree
272 RY(7)C24 272 0.000122960 β 1.880439233 Hartree
273 RY(8)C24 273 0.000070892 β 3.635125962 Hartree
274 RY(9)C24 274 0.000029830 β 2.887632680 Hartree
275 RY(10)C24 275 0.000008148 β 2.246424645 Hartree
276 RY(1)C25 276 0.004560078 β 1.242299197 Hartree
277 RY(2)C25 277 0.002440571 β 0.770753846 Hartree
278 RY(3)C25 278 0.000618564 β 1.831612716 Hartree
279 RY(4)C25 279 0.000489850 β 0.721610518 Hartree
280 RY(5)C25 280 0.000178451 β 1.181369868 Hartree
281 RY(6)C25 281 0.000099507 β 2.267696427 Hartree
282 RY(7)C25 282 0.000038439 β 3.895693059 Hartree
283 RY(8)C25 283 0.000021268 β 1.832181260 Hartree
284 RY(9)C25 284 0.000014548 β 2.332865321 Hartree
285 RY(10)C25 285 0.000004568 β 2.267332126 Hartree
286 RY(1)C26 286 0.004777857 β 1.249847564 Hartree
287 RY(2)C26 287 0.002563128 β 0.692029008 Hartree
288 RY(3)C26 288 0.000600709 β 1.757695719 Hartree
289 RY(4)C26 289 0.000393507 β 0.833779973 Hartree
290 RY(5)C26 290 0.000220868 β 1.042493577 Hartree
291 RY(6)C26 291 0.000125429 β 2.333286468 Hartree
292 RY(7)C26 292 0.000051349 β 4.134509548 Hartree
293 RY(8)C26 293 0.000003845 β 1.737321993 Hartree
294 RY(9)C26 294 0.000001940 β 2.321487556 Hartree
295 RY(10)C26 295 0.000002921 β 2.089851594 Hartree
296 RY(1)C27 296 0.004622886 β 1.144093784 Hartree
297 RY(2)C27 297 0.003239724 β 0.809897638 Hartree
298 RY(3)C27 298 0.000883903 β 1.132452448 Hartree
299 RY(4)C27 299 0.000485458 β 1.397575078 Hartree
300 RY(5)C27 300 0.000240660 β 1.264850151 Hartree
301 RY(6)C27 301 0.000101454 β 2.159800246 Hartree
302 RY(7)C27 302 0.000047318 β 3.027136415 Hartree
303 RY(8)C27 303 0.000033581 β 3.301377417 Hartree
304 RY(9)C27 304 0.000007470 β 1.737527190 Hartree
305 RY(10)C27 305 0.000003225 β 2.287783114 Hartree
306 RY(1)C28 306 0.007610303 β 1.106780122 Hartree
307 RY(2)C28 307 0.005707829 β 1.179132245 Hartree
308 RY(3)C28 308 0.000997553 β 1.031093676 Hartree
309 RY(4)C28 309 0.000955123 β 0.994209326 Hartree
310 RY(5)C28 310 0.000823107 β 1.779168438 Hartree
311 RY(6)C28 311 0.000399038 β 2.477265186 Hartree
312 RY(7)C28 312 0.000258635 β 1.612648946 Hartree
313 RY(8)C28 313 0.000115464 β 2.541973673 Hartree
314 RY(9)C28 314 0.000059970 β 3.843317103 Hartree
315 RY(10)C28 315 0.000007159 β 2.334550542 Hartree
316 RY(1)C29 316 0.004896036 β 1.188137793 Hartree
317 RY(2)C29 317 0.003522457 β 0.840740791 Hartree
318 RY(3)C29 318 0.000863881 β 0.711435380 Hartree
319 RY(4)C29 319 0.000594540 β 1.843733681 Hartree
320 RY(5)C29 320 0.000258678 β 1.252952509 Hartree
321 RY(6)C29 321 0.000103456 β 2.239299577 Hartree
322 RY(7)C29 322 0.000061668 β 3.236561648 Hartree
323 RY(8)C29 323 0.000027947 β 2.977223293 Hartree
324 RY(9)C29 324 0.000018301 β 1.973393010 Hartree
325 RY(10)C29 325 0.000005443 β 2.322494065 Hartree
326 RY(1)H30 326 0.001828871 β 0.624032813 Hartree
327 RY(1)N31 327 0.015936485 β 1.130730064 Hartree
328 RY(2)N31 328 0.009316406 β 1.441862982 Hartree
329 RY(3)N31 329 0.005392014 β 2.003938174 Hartree
330 RY(4)N31 330 0.003338083 β 2.173346643 Hartree
331 RY(5)N31 331 0.003330529 β 2.461793396 Hartree
332 RY(6)N31 332 0.001173095 β 1.595390801 Hartree
333 RY(7)N31 333 0.000209033 β 2.745294054 Hartree
334 RY(8)N31 334 0.000116194 β 1.861661277 Hartree
335 RY(9)N31 335 0.000028002 β 0.961711390 Hartree
336 RY(10)N31 336 0.000003557 β 2.506547542 Hartree
337 RY(1)O32 337 0.002373462 β 0.984962161 Hartree
338 RY(2)O32 338 0.002282004 β 1.087830962 Hartree
339 RY(3)O32 339 0.000670198 β 1.924031315 Hartree
340 RY(4)O32 340 0.000077921 β 1.475838163 Hartree
341 RY(5)O32 341 0.000046103 β 2.204009196 Hartree
342 RY(6)O32 342 0.000028949 β 1.813135143 Hartree
343 RY(7)O32 343 0.000010151 β 2.280691222 Hartree
344 RY(8)O32 344 0.000006829 β 2.014047723 Hartree
345 RY(9)O32 345 0.000000382 β 2.042876896 Hartree
346 RY(10)O32 346 0.000000829 β 3.122988411 Hartree
347 RY(1)O33 347 0.002381469 β 0.986385340 Hartree
348 RY(2)O33 348 0.002284402 β 1.092066161 Hartree
349 RY(3)O33 349 0.000670027 β 1.936653848 Hartree
350 RY(4)O33 350 0.000079067 β 1.466643568 Hartree
351 RY(5)O33 351 0.000047113 β 2.220709013 Hartree
352 RY(6)O33 352 0.000028624 β 1.811799394 Hartree
353 RY(7)O33 353 0.000010517 β 2.287732307 Hartree
354 RY(8)O33 354 0.000006861 β 2.011025208 Hartree
355 RY(9)O33 355 0.000000309 β 2.037042047 Hartree
356 RY(10)O33 356 0.000000833 β 3.133627518 Hartree
357 RY(1)H34 357 0.001307697 β 0.579765709 Hartree
358 RY(1)H35 358 0.000711955 β 0.547227482 Hartree
359 RY(1)H36 359 0.001296154 β 0.586572261 Hartree
360 RY(1)H37 360 0.002727387 β 0.653185383 Hartree

Quote

NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH.