WebMO Job Summary

556671: C9H9O2(+1) C2-protonated atropic acid B3LYP/6-311+G(2d,p), Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C9H9O2(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -498.759504337 Hartree
Dipole Moment 7.7301 Debye
Server batch (569734)
CPU time 3126.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.5468939 0.08495523593
b 0.6643003 0.02215867285
c 0.6590125 0.02198229083

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.27286 Ha
2 - 2 - -19.26363 Ha
3 - 2 - -10.41119 Ha
4 - 2 - -10.29282 Ha
5 - 2 - -10.25943 Ha
6 - 2 - -10.21748 Ha
7 - 2 - -10.19764 Ha
8 - 2 - -10.19603 Ha
9 - 2 - -10.19178 Ha
10 - 2 - -10.19116 Ha
11 - 2 - -10.19058 Ha
12 - 2 - -1.23424 Ha
13 - 2 - -1.16643 Ha
14 - 2 - -0.89501 Ha
15 - 2 - -0.85146 Ha
16 - 2 - -0.77202 Ha
17 - 2 - -0.76998 Ha
18 - 2 - -0.76438 Ha
19 - 2 - -0.69206 Ha
20 - 2 - -0.6415 Ha
21 - 2 - -0.633 Ha
22 - 2 - -0.60226 Ha
23 - 2 - -0.58756 Ha
24 - 2 - -0.57421 Ha
25 - 2 - -0.52319 Ha
26 - 2 - -0.49729 Ha
27 - 2 - -0.48683 Ha
28 - 2 - -0.48324 Ha
29 - 2 - -0.47259 Ha
30 - 2 - -0.45739 Ha
31 - 2 - -0.44369 Ha
32 - 2 - -0.43713 Ha
33 - 2 - -0.42033 Ha
34 - 2 - -0.40647 Ha
35 - 2 - -0.38757 Ha
36 - 2 - -0.37165 Ha
37 - 2 - -0.36559 Ha
38 - 2 - -0.27824 Ha
39 - 2 - -0.27779 Ha
40 - 0 - -0.09929 Ha
41 - 0 - -0.045 Ha
42 - 0 - -0.03317 Ha
43 - 0 - -0.01841 Ha
44 - 0 - -0.00886 Ha
45 - 0 - 0.00594 Ha
46 - 0 - 0.01314 Ha
47 - 0 - 0.01736 Ha
48 - 0 - 0.03622 Ha
49 - 0 - 0.03777 Ha
50 - 0 - 0.04727 Ha
51 - 0 - 0.05443 Ha
52 - 0 - 0.05853 Ha
53 - 0 - 0.06751 Ha
54 - 0 - 0.06942 Ha
55 - 0 - 0.07955 Ha
56 - 0 - 0.08183 Ha
57 - 0 - 0.09115 Ha
58 - 0 - 0.09793 Ha
59 - 0 - 0.09932 Ha
60 - 0 - 0.10451 Ha
61 - 0 - 0.10985 Ha
62 - 0 - 0.11512 Ha
63 - 0 - 0.12517 Ha
64 - 0 - 0.13509 Ha
65 - 0 - 0.13597 Ha
66 - 0 - 0.13661 Ha
67 - 0 - 0.1436 Ha
68 - 0 - 0.1481 Ha
69 - 0 - 0.15764 Ha
70 - 0 - 0.15956 Ha
71 - 0 - 0.16226 Ha
72 - 0 - 0.17039 Ha
73 - 0 - 0.18061 Ha
74 - 0 - 0.18679 Ha
75 - 0 - 0.19206 Ha
76 - 0 - 0.19586 Ha
77 - 0 - 0.19948 Ha
78 - 0 - 0.20504 Ha
79 - 0 - 0.20643 Ha
80 - 0 - 0.21242 Ha
81 - 0 - 0.21564 Ha
82 - 0 - 0.2179 Ha
83 - 0 - 0.22453 Ha
84 - 0 - 0.23093 Ha
85 - 0 - 0.23541 Ha
86 - 0 - 0.2379 Ha
87 - 0 - 0.24027 Ha
88 - 0 - 0.24796 Ha
89 - 0 - 0.26081 Ha
90 - 0 - 0.26293 Ha
91 - 0 - 0.27112 Ha
92 - 0 - 0.27679 Ha
93 - 0 - 0.28501 Ha
94 - 0 - 0.28819 Ha
95 - 0 - 0.29266 Ha
96 - 0 - 0.29683 Ha
97 - 0 - 0.31001 Ha
98 - 0 - 0.31495 Ha
99 - 0 - 0.31928 Ha
100 - 0 - 0.32696 Ha
101 - 0 - 0.33266 Ha
102 - 0 - 0.34146 Ha
103 - 0 - 0.34926 Ha
104 - 0 - 0.35253 Ha
105 - 0 - 0.38954 Ha
106 - 0 - 0.39946 Ha
107 - 0 - 0.41149 Ha
108 - 0 - 0.44272 Ha
109 - 0 - 0.45605 Ha
110 - 0 - 0.47181 Ha
111 - 0 - 0.48272 Ha
112 - 0 - 0.50398 Ha
113 - 0 - 0.50494 Ha
114 - 0 - 0.50902 Ha
115 - 0 - 0.51371 Ha
116 - 0 - 0.51675 Ha
117 - 0 - 0.52255 Ha
118 - 0 - 0.53266 Ha
119 - 0 - 0.53475 Ha
120 - 0 - 0.5486 Ha
121 - 0 - 0.55498 Ha
122 - 0 - 0.57302 Ha
123 - 0 - 0.58259 Ha
124 - 0 - 0.58846 Ha
125 - 0 - 0.59695 Ha
126 - 0 - 0.60383 Ha
127 - 0 - 0.60918 Ha
128 - 0 - 0.62288 Ha
129 - 0 - 0.62531 Ha
130 - 0 - 0.63113 Ha
131 - 0 - 0.63271 Ha
132 - 0 - 0.64842 Ha
133 - 0 - 0.65564 Ha
134 - 0 - 0.66541 Ha
135 - 0 - 0.66909 Ha
136 - 0 - 0.68178 Ha
137 - 0 - 0.69137 Ha
138 - 0 - 0.70235 Ha
139 - 0 - 0.70926 Ha
140 - 0 - 0.71194 Ha
141 - 0 - 0.72915 Ha
142 - 0 - 0.74447 Ha
143 - 0 - 0.75115 Ha
144 - 0 - 0.76744 Ha
145 - 0 - 0.77754 Ha
146 - 0 - 0.78133 Ha
147 - 0 - 0.7952 Ha
148 - 0 - 0.80302 Ha
149 - 0 - 0.81364 Ha
150 - 0 - 0.81472 Ha
151 - 0 - 0.82082 Ha
152 - 0 - 0.83705 Ha
153 - 0 - 0.83986 Ha
154 - 0 - 0.85329 Ha
155 - 0 - 0.86772 Ha
156 - 0 - 0.88657 Ha
157 - 0 - 0.9054 Ha
158 - 0 - 0.94046 Ha
159 - 0 - 0.96172 Ha
160 - 0 - 0.97678 Ha
161 - 0 - 0.98575 Ha
162 - 0 - 1.01215 Ha
163 - 0 - 1.01644 Ha
164 - 0 - 1.03553 Ha
165 - 0 - 1.04012 Ha
166 - 0 - 1.06269 Ha
167 - 0 - 1.06513 Ha
168 - 0 - 1.09036 Ha
169 - 0 - 1.09185 Ha
170 - 0 - 1.09321 Ha
171 - 0 - 1.10965 Ha
172 - 0 - 1.12732 Ha
173 - 0 - 1.15543 Ha
174 - 0 - 1.17324 Ha
175 - 0 - 1.17806 Ha
176 - 0 - 1.19668 Ha
177 - 0 - 1.20511 Ha
178 - 0 - 1.2254 Ha
179 - 0 - 1.2365 Ha
180 - 0 - 1.25613 Ha
181 - 0 - 1.27554 Ha
182 - 0 - 1.2891 Ha
183 - 0 - 1.29965 Ha
184 - 0 - 1.31007 Ha
185 - 0 - 1.32101 Ha
186 - 0 - 1.32764 Ha
187 - 0 - 1.3344 Ha
188 - 0 - 1.34162 Ha
189 - 0 - 1.35465 Ha
190 - 0 - 1.39246 Ha
191 - 0 - 1.40285 Ha
192 - 0 - 1.44161 Ha
193 - 0 - 1.4509 Ha
194 - 0 - 1.47273 Ha
195 - 0 - 1.48715 Ha
196 - 0 - 1.49422 Ha
197 - 0 - 1.50909 Ha
198 - 0 - 1.53415 Ha
199 - 0 - 1.55729 Ha
200 - 0 - 1.57608 Ha
201 - 0 - 1.59636 Ha
202 - 0 - 1.62103 Ha
203 - 0 - 1.62502 Ha
204 - 0 - 1.64053 Ha
205 - 0 - 1.6657 Ha
206 - 0 - 1.68865 Ha
207 - 0 - 1.71748 Ha
208 - 0 - 1.73209 Ha
209 - 0 - 1.76806 Ha
210 - 0 - 1.77431 Ha
211 - 0 - 1.79965 Ha
212 - 0 - 1.8167 Ha
213 - 0 - 1.8471 Ha
214 - 0 - 1.87132 Ha
215 - 0 - 1.91075 Ha
216 - 0 - 1.92904 Ha
217 - 0 - 1.95638 Ha
218 - 0 - 1.99207 Ha
219 - 0 - 2.00697 Ha
220 - 0 - 2.02244 Ha
221 - 0 - 2.0605 Ha
222 - 0 - 2.12832 Ha
223 - 0 - 2.16732 Ha
224 - 0 - 2.17959 Ha
225 - 0 - 2.21408 Ha
226 - 0 - 2.22536 Ha
227 - 0 - 2.25237 Ha
228 - 0 - 2.27596 Ha
229 - 0 - 2.32132 Ha
230 - 0 - 2.32943 Ha
231 - 0 - 2.34325 Ha
232 - 0 - 2.3869 Ha
233 - 0 - 2.41315 Ha
234 - 0 - 2.43316 Ha
235 - 0 - 2.46364 Ha
236 - 0 - 2.49225 Ha
237 - 0 - 2.53588 Ha
238 - 0 - 2.57741 Ha
239 - 0 - 2.6335 Ha
240 - 0 - 2.635 Ha
241 - 0 - 2.6566 Ha
242 - 0 - 2.66395 Ha
243 - 0 - 2.72036 Ha
244 - 0 - 2.72852 Ha
245 - 0 - 2.74577 Ha
246 - 0 - 2.76228 Ha
247 - 0 - 2.77513 Ha
248 - 0 - 2.79889 Ha
249 - 0 - 2.81697 Ha
250 - 0 - 2.82728 Ha
251 - 0 - 2.83002 Ha
252 - 0 - 2.869 Ha
253 - 0 - 2.89284 Ha
254 - 0 - 2.90504 Ha
255 - 0 - 2.9168 Ha
256 - 0 - 2.95999 Ha
257 - 0 - 2.9738 Ha
258 - 0 - 2.99662 Ha
259 - 0 - 3.05206 Ha
260 - 0 - 3.06105 Ha
261 - 0 - 3.09129 Ha
262 - 0 - 3.10253 Ha
263 - 0 - 3.11042 Ha
264 - 0 - 3.12985 Ha
265 - 0 - 3.16262 Ha
266 - 0 - 3.17262 Ha
267 - 0 - 3.19588 Ha
268 - 0 - 3.21811 Ha
269 - 0 - 3.24273 Ha
270 - 0 - 3.25315 Ha
271 - 0 - 3.27433 Ha
272 - 0 - 3.28086 Ha
273 - 0 - 3.28536 Ha
274 - 0 - 3.29015 Ha
275 - 0 - 3.32548 Ha
276 - 0 - 3.34028 Ha
277 - 0 - 3.34097 Ha
278 - 0 - 3.36176 Ha
279 - 0 - 3.40128 Ha
280 - 0 - 3.40937 Ha
281 - 0 - 3.41798 Ha
282 - 0 - 3.44502 Ha
283 - 0 - 3.45956 Ha
284 - 0 - 3.47841 Ha
285 - 0 - 3.49252 Ha
286 - 0 - 3.52065 Ha
287 - 0 - 3.53537 Ha
288 - 0 - 3.5467 Ha
289 - 0 - 3.56977 Ha
290 - 0 - 3.57402 Ha
291 - 0 - 3.58149 Ha
292 - 0 - 3.59023 Ha
293 - 0 - 3.60941 Ha
294 - 0 - 3.61672 Ha
295 - 0 - 3.65219 Ha
296 - 0 - 3.65702 Ha
297 - 0 - 3.70588 Ha
298 - 0 - 3.73412 Ha
299 - 0 - 3.74142 Ha
300 - 0 - 3.75181 Ha
301 - 0 - 3.76973 Ha
302 - 0 - 3.78176 Ha
303 - 0 - 3.79586 Ha
304 - 0 - 3.82674 Ha
305 - 0 - 3.86681 Ha
306 - 0 - 3.88177 Ha
307 - 0 - 3.90947 Ha
308 - 0 - 3.92247 Ha
309 - 0 - 3.92976 Ha
310 - 0 - 3.95392 Ha
311 - 0 - 3.97316 Ha
312 - 0 - 4.08051 Ha
313 - 0 - 4.10461 Ha
314 - 0 - 4.14434 Ha
315 - 0 - 4.1831 Ha
316 - 0 - 4.24289 Ha
317 - 0 - 4.30511 Ha
318 - 0 - 4.46095 Ha
319 - 0 - 4.52628 Ha
320 - 0 - 4.5825 Ha
321 - 0 - 4.67412 Ha
322 - 0 - 4.81205 Ha
323 - 0 - 4.89069 Ha
324 - 0 - 4.92824 Ha
325 - 0 - 4.98552 Ha
326 - 0 - 5.28465 Ha
327 - 0 - 5.34988 Ha
328 - 0 - 5.3728 Ha
329 - 0 - 5.64672 Ha
330 - 0 - 6.08127 Ha
331 - 0 - 6.70559 Ha
332 - 0 - 6.85911 Ha
333 - 0 - 6.88482 Ha
334 - 0 - 6.93659 Ha
335 - 0 - 7.00174 Ha
336 - 0 - 7.02415 Ha
337 - 0 - 7.1134 Ha
338 - 0 - 7.17612 Ha
339 - 0 - 7.27546 Ha
340 - 0 - 7.33735 Ha
341 - 0 - 23.65612 Ha
342 - 0 - 23.84568 Ha
343 - 0 - 23.92612 Ha
344 - 0 - 23.99301 Ha
345 - 0 - 24.01434 Ha
346 - 0 - 24.06693 Ha
347 - 0 - 24.09651 Ha
348 - 0 - 24.11822 Ha
349 - 0 - 24.16264 Ha
350 - 0 - 49.88064 Ha
351 - 0 - 49.95057 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.32968  
2 C -0.06826  
3 C -0.19685  
4 C -0.19325  
5 C -0.18930  
6 C -0.19543  
7 C -0.18108  
8 H 0.22273  
9 H 0.22175  
10 H 0.22066  
11 H 0.22186  
12 H 0.21950  
13 C 0.02143  
14 H 0.23250  
15 H 0.22885  
16 C 0.92425  
17 O -0.44366  
18 O -0.56338  
19 H 0.55254  
20 H 0.29482  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999983227 - -10.259307063 Hartree
2 C1 Val(2s) 1.004581075 - -0.209253771 Hartree
3 C1 Ryd(3s) 0.001301033 - 2.875653765 Hartree
4 C1 Ryd(4s) 0.000295000 - 6.700171778 Hartree
5 C1 Ryd(5s) 0.000011846 - 14.122227555 Hartree
6 C1 Val(2p) 1.078222668 - -0.127334344 Hartree
7 C1 Ryd(3p) 0.001779523 - 0.841021256 Hartree
8 C1 Ryd(4p) 0.000286626 - 2.862812069 Hartree
9 C1 Ryd(5p) 0.000081453 - 3.401313419 Hartree
10 C1 Val(2p) 1.202227339 - -0.166925449 Hartree
11 C1 Ryd(3p) 0.006416669 - 0.935691528 Hartree
12 C1 Ryd(4p) 0.000254904 - 1.661915223 Hartree
13 C1 Ryd(5p) 0.000058234 - 2.658624838 Hartree
14 C1 Val(2p) 1.024496726 - -0.154742107 Hartree
15 C1 Ryd(3p) 0.002431702 - 0.633732311 Hartree
16 C1 Ryd(4p) 0.000186700 - 1.799029357 Hartree
17 C1 Ryd(5p) 0.000110740 - 2.695364308 Hartree
18 C1 Ryd(3d) 0.001817822 - 2.002816830 Hartree
19 C1 Ryd(4d) 0.000273729 - 3.700026125 Hartree
20 C1 Ryd(3d) 0.001649262 - 1.581194432 Hartree
21 C1 Ryd(4d) 0.000154130 - 3.505444397 Hartree
22 C1 Ryd(3d) 0.001090776 - 1.488178166 Hartree
23 C1 Ryd(4d) 0.000129688 - 3.396358472 Hartree
24 C1 Ryd(3d) 0.000771467 - 1.777730525 Hartree
25 C1 Ryd(4d) 0.000255360 - 3.730287180 Hartree
26 C1 Ryd(3d) 0.000623538 - 1.518701300 Hartree
27 C1 Ryd(4d) 0.000184806 - 3.453081813 Hartree
28 C2 Cor(1s) 1.999985252 - -10.217367926 Hartree
29 C2 Val(2s) 0.879446917 - -0.087765100 Hartree
30 C2 Ryd(3s) 0.000849779 - 2.046301918 Hartree
31 C2 Ryd(4s) 0.000225054 - 4.549369547 Hartree
32 C2 Ryd(5s) 0.000006227 - 14.412620070 Hartree
33 C2 Val(2p) 1.013891289 - -0.048045211 Hartree
34 C2 Ryd(3p) 0.005315095 - 1.197297598 Hartree
35 C2 Ryd(4p) 0.000290517 - 2.251486424 Hartree
36 C2 Ryd(5p) 0.000074916 - 3.583152652 Hartree
37 C2 Val(2p) 1.094278322 - -0.053306650 Hartree
38 C2 Ryd(3p) 0.003700009 - 1.147355635 Hartree
39 C2 Ryd(4p) 0.000233497 - 1.059020577 Hartree
40 C2 Ryd(5p) 0.000121708 - 3.441667137 Hartree
41 C2 Val(2p) 1.062316916 - -0.131109936 Hartree
42 C2 Ryd(3p) 0.002642815 - 0.580343506 Hartree
43 C2 Ryd(4p) 0.000260093 - 0.575123427 Hartree
44 C2 Ryd(5p) 0.000021748 - 2.816148222 Hartree
45 C2 Ryd(3d) 0.000474887 - 2.656365027 Hartree
46 C2 Ryd(4d) 0.000628605 - 3.690265746 Hartree
47 C2 Ryd(3d) 0.000344739 - 1.939792316 Hartree
48 C2 Ryd(4d) 0.000181861 - 2.971161953 Hartree
49 C2 Ryd(3d) 0.000512327 - 2.009025914 Hartree
50 C2 Ryd(4d) 0.000163740 - 2.943458082 Hartree
51 C2 Ryd(3d) 0.000526657 - 2.573707709 Hartree
52 C2 Ryd(4d) 0.000677320 - 3.627534434 Hartree
53 C2 Ryd(3d) 0.000888509 - 2.250385630 Hartree
54 C2 Ryd(4d) 0.000197798 - 3.178130988 Hartree
55 C3 Cor(1s) 1.999985073 - -10.197520232 Hartree
56 C3 Val(2s) 0.946414124 - -0.102094356 Hartree
57 C3 Ryd(3s) 0.001280142 - 1.445831218 Hartree
58 C3 Ryd(4s) 0.000094127 - 3.291808057 Hartree
59 C3 Ryd(5s) 0.000004487 - 20.028049936 Hartree
60 C3 Val(2p) 1.127161722 - -0.054636259 Hartree
61 C3 Ryd(4p) 0.004350885 - 1.115518398 Hartree
62 C3 Ryd(3p) 0.000225217 - 1.015018935 Hartree
63 C3 Ryd(5p) 0.000106472 - 3.486032277 Hartree
64 C3 Val(2p) 1.105048320 - -0.048365246 Hartree
65 C3 Ryd(4p) 0.004164761 - 0.987880860 Hartree
66 C3 Ryd(3p) 0.000268170 - 0.840070790 Hartree
67 C3 Ryd(5p) 0.000082297 - 3.335896262 Hartree
68 C3 Val(2p) 1.001341777 - -0.125005087 Hartree
69 C3 Ryd(4p) 0.001273329 - 0.563667637 Hartree
70 C3 Ryd(3p) 0.000406262 - 0.428055453 Hartree
71 C3 Ryd(5p) 0.000007194 - 2.820696007 Hartree
72 C3 Ryd(3d) 0.000645397 - 2.401512018 Hartree
73 C3 Ryd(4d) 0.000496552 - 3.668092467 Hartree
74 C3 Ryd(3d) 0.000391838 - 1.576805197 Hartree
75 C3 Ryd(4d) 0.000089356 - 3.001241329 Hartree
76 C3 Ryd(3d) 0.000571557 - 1.648462125 Hartree
77 C3 Ryd(4d) 0.000060735 - 3.052961636 Hartree
78 C3 Ryd(3d) 0.000963245 - 2.346190382 Hartree
79 C3 Ryd(4d) 0.000174754 - 3.655918889 Hartree
80 C3 Ryd(3d) 0.001156559 - 1.956055905 Hartree
81 C3 Ryd(4d) 0.000082802 - 3.245270758 Hartree
82 C4 Cor(1s) 1.999986036 - -10.191550460 Hartree
83 C4 Val(2s) 0.958971054 - -0.105837448 Hartree
84 C4 Ryd(4s) 0.001173698 - 1.257316049 Hartree
85 C4 Ryd(3s) 0.000019795 - 0.764755640 Hartree
86 C4 Ryd(5s) 0.000006751 - 19.998989585 Hartree
87 C4 Val(2p) 1.059965050 - -0.027584710 Hartree
88 C4 Ryd(4p) 0.003902793 - 0.833890474 Hartree
89 C4 Ryd(3p) 0.000232235 - 0.941233013 Hartree
90 C4 Ryd(5p) 0.000094176 - 3.183895808 Hartree
91 C4 Val(2p) 1.165105016 - -0.059993250 Hartree
92 C4 Ryd(4p) 0.006303203 - 1.211553783 Hartree
93 C4 Ryd(3p) 0.000160723 - 0.520124294 Hartree
94 C4 Ryd(5p) 0.000042421 - 3.461338919 Hartree
95 C4 Val(2p) 0.991168524 - -0.117572494 Hartree
96 C4 Ryd(4p) 0.001372870 - 0.555427242 Hartree
97 C4 Ryd(3p) 0.000332667 - 0.448611842 Hartree
98 C4 Ryd(5p) 0.000007627 - 2.681813889 Hartree
99 C4 Ryd(3d) 0.000825303 - 2.361222380 Hartree
100 C4 Ryd(4d) 0.000246489 - 3.557131596 Hartree
101 C4 Ryd(3d) 0.000381175 - 1.731492421 Hartree
102 C4 Ryd(4d) 0.000082685 - 2.942848213 Hartree
103 C4 Ryd(3d) 0.000547300 - 1.675029456 Hartree
104 C4 Ryd(4d) 0.000051682 - 2.906285900 Hartree
105 C4 Ryd(3d) 0.000734500 - 2.481942908 Hartree
106 C4 Ryd(4d) 0.000411717 - 3.585048698 Hartree
107 C4 Ryd(3d) 0.001039830 - 1.991410346 Hartree
108 C4 Ryd(4d) 0.000083934 - 3.157484397 Hartree
109 C5 Cor(1s) 1.999986227 - -10.191007182 Hartree
110 C5 Val(2s) 0.962408842 - -0.105840537 Hartree
111 C5 Ryd(3s) 0.001059421 - 1.076223821 Hartree
112 C5 Ryd(4s) 0.000008852 - 2.542192246 Hartree
113 C5 Ryd(5s) 0.000002839 - 20.000767754 Hartree
114 C5 Val(2p) 1.169827970 - -0.055569817 Hartree
115 C5 Ryd(4p) 0.006050786 - 1.211681354 Hartree
116 C5 Ryd(3p) 0.000204603 - 0.400333352 Hartree
117 C5 Ryd(5p) 0.000045854 - 3.584148470 Hartree
118 C5 Val(2p) 1.060426990 - -0.031359185 Hartree
119 C5 Ryd(4p) 0.003824855 - 0.808138883 Hartree
120 C5 Ryd(3p) 0.000282197 - 0.778518816 Hartree
121 C5 Ryd(5p) 0.000108101 - 3.267528465 Hartree
122 C5 Val(2p) 0.978990386 - -0.115617568 Hartree
123 C5 Ryd(4p) 0.001268310 - 0.533631628 Hartree
124 C5 Ryd(3p) 0.000365574 - 0.379186141 Hartree
125 C5 Ryd(5p) 0.000010390 - 2.725834094 Hartree
126 C5 Ryd(3d) 0.000892099 - 2.358378599 Hartree
127 C5 Ryd(4d) 0.000238632 - 3.525819020 Hartree
128 C5 Ryd(3d) 0.000510981 - 1.667504451 Hartree
129 C5 Ryd(4d) 0.000041882 - 2.849216313 Hartree
130 C5 Ryd(3d) 0.000484230 - 1.822168059 Hartree
131 C5 Ryd(4d) 0.000086439 - 2.960175673 Hartree
132 C5 Ryd(3d) 0.000698192 - 2.447858501 Hartree
133 C5 Ryd(4d) 0.000385689 - 3.545856125 Hartree
134 C5 Ryd(3d) 0.001001637 - 1.964849230 Hartree
135 C5 Ryd(4d) 0.000089263 - 3.136191595 Hartree
136 C6 Cor(1s) 1.999986029 - -10.190683099 Hartree
137 C6 Val(2s) 0.959317265 - -0.104931390 Hartree
138 C6 Ryd(3s) 0.001136499 - 1.154162514 Hartree
139 C6 Ryd(4s) 0.000009718 - 5.105899836 Hartree
140 C6 Ryd(5s) 0.000002969 - 16.143131191 Hartree
141 C6 Val(2p) 1.109237618 - -0.040125945 Hartree
142 C6 Ryd(4p) 0.004983093 - 1.004744486 Hartree
143 C6 Ryd(3p) 0.000236937 - 0.788061246 Hartree
144 C6 Ryd(5p) 0.000081086 - 3.335836959 Hartree
145 C6 Val(2p) 1.113357429 - -0.045708901 Hartree
146 C6 Ryd(4p) 0.005060336 - 1.014110265 Hartree
147 C6 Ryd(3p) 0.000166185 - 0.601743899 Hartree
148 C6 Ryd(5p) 0.000073778 - 3.330659458 Hartree
149 C6 Val(2p) 0.995589371 - -0.118095138 Hartree
150 C6 Ryd(4p) 0.001456786 - 0.564859180 Hartree
151 C6 Ryd(3p) 0.000347482 - 0.395652592 Hartree
152 C6 Ryd(5p) 0.000005091 - 2.714499022 Hartree
153 C6 Ryd(3d) 0.000625735 - 2.510848002 Hartree
154 C6 Ryd(4d) 0.000465997 - 3.587546663 Hartree
155 C6 Ryd(3d) 0.000391306 - 1.659195680 Hartree
156 C6 Ryd(4d) 0.000074644 - 2.903448562 Hartree
157 C6 Ryd(3d) 0.000498014 - 1.697397092 Hartree
158 C6 Ryd(4d) 0.000058388 - 2.935989499 Hartree
159 C6 Ryd(3d) 0.000948772 - 2.350550771 Hartree
160 C6 Ryd(4d) 0.000184154 - 3.561999380 Hartree
161 C6 Ryd(3d) 0.001053378 - 2.009212161 Hartree
162 C6 Ryd(4d) 0.000081525 - 3.155717330 Hartree
163 C7 Cor(1s) 1.999985313 - -10.195911761 Hartree
164 C7 Val(2s) 0.948560876 - -0.100620725 Hartree
165 C7 Ryd(3s) 0.001164967 - 1.163127870 Hartree
166 C7 Ryd(4s) 0.000033610 - 8.039631910 Hartree
167 C7 Ryd(5s) 0.000009918 - 12.245642305 Hartree
168 C7 Val(2p) 1.069323918 - -0.034939827 Hartree
169 C7 Ryd(3p) 0.003418935 - 0.892028292 Hartree
170 C7 Ryd(4p) 0.000234581 - 1.459318898 Hartree
171 C7 Ryd(5p) 0.000103615 - 3.223393081 Hartree
172 C7 Val(2p) 1.158892772 - -0.062611229 Hartree
173 C7 Ryd(3p) 0.005597905 - 1.169833554 Hartree
174 C7 Ryd(4p) 0.000188952 - 0.757983756 Hartree
175 C7 Ryd(5p) 0.000043931 - 3.400868839 Hartree
176 C7 Val(2p) 0.987334471 - -0.120678949 Hartree
177 C7 Ryd(3p) 0.001240151 - 0.548330062 Hartree
178 C7 Ryd(4p) 0.000384194 - 0.522423482 Hartree
179 C7 Ryd(5p) 0.000008994 - 2.701157874 Hartree
180 C7 Ryd(3d) 0.000975511 - 2.274156171 Hartree
181 C7 Ryd(4d) 0.000277220 - 3.605736631 Hartree
182 C7 Ryd(3d) 0.000435032 - 1.669692133 Hartree
183 C7 Ryd(4d) 0.000095711 - 3.002714814 Hartree
184 C7 Ryd(3d) 0.000545454 - 1.642235183 Hartree
185 C7 Ryd(4d) 0.000053992 - 2.981427052 Hartree
186 C7 Ryd(3d) 0.000618350 - 2.406238221 Hartree
187 C7 Ryd(4d) 0.000385788 - 3.631125474 Hartree
188 C7 Ryd(3d) 0.001090181 - 1.960775441 Hartree
189 C7 Ryd(4d) 0.000078117 - 3.233363201 Hartree
190 H8 Val(1s) 0.775494698 - 0.056684300 Hartree
191 H8 Ryd(2s) 0.000720071 - 0.752214869 Hartree
192 H8 Ryd(3s) 0.000162749 - 2.356424498 Hartree
193 H8 Ryd(2p) 0.000077900 - 2.231191976 Hartree
194 H8 Ryd(2p) 0.000659503 - 2.551145307 Hartree
195 H8 Ryd(2p) 0.000152413 - 1.852246871 Hartree
196 H9 Val(1s) 0.776354255 - 0.061919223 Hartree
197 H9 Ryd(2s) 0.000942541 - 0.742593760 Hartree
198 H9 Ryd(3s) 0.000119431 - 2.306291762 Hartree
199 H9 Ryd(2p) 0.000339838 - 2.384311057 Hartree
200 H9 Ryd(2p) 0.000341936 - 2.368168990 Hartree
201 H9 Ryd(2p) 0.000150878 - 1.853439760 Hartree
202 H10 Val(1s) 0.777704111 - 0.062693451 Hartree
203 H10 Ryd(2s) 0.000716058 - 0.791499104 Hartree
204 H10 Ryd(3s) 0.000110051 - 2.262933887 Hartree
205 H10 Ryd(2p) 0.000618889 - 2.572454417 Hartree
206 H10 Ryd(2p) 0.000086416 - 2.201471522 Hartree
207 H10 Ryd(2p) 0.000108617 - 1.827521736 Hartree
208 H11 Val(1s) 0.776224760 - 0.061414198 Hartree
209 H11 Ryd(2s) 0.000952580 - 0.753192221 Hartree
210 H11 Ryd(3s) 0.000119189 - 2.310314110 Hartree
211 H11 Ryd(2p) 0.000090581 - 2.219968536 Hartree
212 H11 Ryd(2p) 0.000616846 - 2.540890936 Hartree
213 H11 Ryd(2p) 0.000134226 - 1.841241855 Hartree
214 H12 Val(1s) 0.778489154 - 0.050868469 Hartree
215 H12 Ryd(2s) 0.000917908 - 0.790525850 Hartree
216 H12 Ryd(3s) 0.000186373 - 2.353428476 Hartree
217 H12 Ryd(2p) 0.000290537 - 2.391919086 Hartree
218 H12 Ryd(2p) 0.000429589 - 2.406630387 Hartree
219 H12 Ryd(2p) 0.000187029 - 1.866536016 Hartree
220 C13 Cor(1s) 1.999984726 - -10.292709712 Hartree
221 C13 Val(2s) 1.096391685 - -0.278517191 Hartree
222 C13 Ryd(3s) 0.001113796 - 3.034441158 Hartree
223 C13 Ryd(4s) 0.000705029 - 4.560759144 Hartree
224 C13 Ryd(5s) 0.000006483 - 14.592355675 Hartree
225 C13 Val(2p) 0.847950937 - -0.144373040 Hartree
226 C13 Ryd(3p) 0.002664923 - 0.728830065 Hartree
227 C13 Ryd(4p) 0.000256857 - 0.949805966 Hartree
228 C13 Ryd(5p) 0.000069154 - 2.732617121 Hartree
229 C13 Val(2p) 1.060931947 - -0.154657980 Hartree
230 C13 Ryd(3p) 0.001844980 - 0.798963364 Hartree
231 C13 Ryd(4p) 0.000137823 - 0.626839454 Hartree
232 C13 Ryd(5p) 0.000084878 - 2.774531300 Hartree
233 C13 Val(2p) 0.956306600 - -0.138573082 Hartree
234 C13 Ryd(3p) 0.002161584 - 0.733496978 Hartree
235 C13 Ryd(4p) 0.000160905 - 1.977946610 Hartree
236 C13 Ryd(5p) 0.000091071 - 2.959908697 Hartree
237 C13 Ryd(3d) 0.001281513 - 1.593083845 Hartree
238 C13 Ryd(4d) 0.000089615 - 3.287413795 Hartree
239 C13 Ryd(3d) 0.001619584 - 1.672986125 Hartree
240 C13 Ryd(4d) 0.000140595 - 3.444864230 Hartree
241 C13 Ryd(3d) 0.001473121 - 1.642478864 Hartree
242 C13 Ryd(4d) 0.000137269 - 3.493916448 Hartree
243 C13 Ryd(3d) 0.000646642 - 1.383304530 Hartree
244 C13 Ryd(4d) 0.000049572 - 3.032305517 Hartree
245 C13 Ryd(3d) 0.001849888 - 1.583644713 Hartree
246 C13 Ryd(4d) 0.000420336 - 3.319123936 Hartree
247 H14 Val(1s) 0.765886145 - 0.009339441 Hartree
248 H14 Ryd(2s) 0.000651708 - 0.441736115 Hartree
249 H14 Ryd(3s) 0.000069668 - 2.359415578 Hartree
250 H14 Ryd(2p) 0.000251675 - 2.024465456 Hartree
251 H14 Ryd(2p) 0.000459803 - 2.257996043 Hartree
252 H14 Ryd(2p) 0.000185341 - 2.168645339 Hartree
253 H15 Val(1s) 0.769352898 - 0.006298851 Hartree
254 H15 Ryd(2s) 0.000798233 - 0.468153646 Hartree
255 H15 Ryd(3s) 0.000087315 - 2.361014897 Hartree
256 H15 Ryd(2p) 0.000138518 - 1.998441212 Hartree
257 H15 Ryd(2p) 0.000401763 - 2.146801785 Hartree
258 H15 Ryd(2p) 0.000371985 - 2.291351032 Hartree
259 C16 Cor(1s) 1.999984148 - -10.411064585 Hartree
260 C16 Val(2s) 0.795093714 - -0.198996234 Hartree
261 C16 Ryd(3s) 0.006706079 - 1.304704683 Hartree
262 C16 Ryd(5s) 0.000367210 - 11.300236067 Hartree
263 C16 Ryd(4s) 0.000038978 - 2.446069107 Hartree
264 C16 Val(2p) 0.814154421 - -0.153017198 Hartree
265 C16 Ryd(3p) 0.005963845 - 1.030185296 Hartree
266 C16 Ryd(4p) 0.000425103 - 1.832745111 Hartree
267 C16 Ryd(5p) 0.000117412 - 2.305173605 Hartree
268 C16 Val(2p) 0.739155346 - -0.191614387 Hartree
269 C16 Ryd(3p) 0.002692275 - 0.890969794 Hartree
270 C16 Ryd(4p) 0.000267939 - 0.870029085 Hartree
271 C16 Ryd(5p) 0.000163897 - 2.201919896 Hartree
272 C16 Val(2p) 0.691285434 - -0.057107039 Hartree
273 C16 Ryd(3p) 0.009304398 - 1.199076439 Hartree
274 C16 Ryd(4p) 0.000145633 - 1.859671642 Hartree
275 C16 Ryd(5p) 0.000225391 - 2.344020726 Hartree
276 C16 Ryd(3d) 0.000762044 - 2.365236269 Hartree
277 C16 Ryd(4d) 0.000137880 - 2.639651672 Hartree
278 C16 Ryd(3d) 0.002279879 - 2.589095530 Hartree
279 C16 Ryd(4d) 0.000182382 - 3.000952985 Hartree
280 C16 Ryd(3d) 0.002397778 - 2.448545795 Hartree
281 C16 Ryd(4d) 0.000189113 - 2.761795903 Hartree
282 C16 Ryd(3d) 0.000926506 - 2.221289629 Hartree
283 C16 Ryd(4d) 0.000123319 - 2.421213263 Hartree
284 C16 Ryd(3d) 0.002451169 - 2.611479136 Hartree
285 C16 Ryd(4d) 0.000206427 - 3.205566573 Hartree
286 O17 Cor(1s) 1.999993430 - -19.263370513 Hartree
287 O17 Val(2s) 1.669225332 - -0.823134080 Hartree
288 O17 Ryd(3s) 0.001678876 - 1.224584408 Hartree
289 O17 Ryd(4s) 0.000094675 - 3.181848594 Hartree
290 O17 Ryd(5s) 0.000000460 - 48.390081696 Hartree
291 O17 Val(2p) 1.679410411 - -0.414479308 Hartree
292 O17 Ryd(3p) 0.001962264 - 0.640956544 Hartree
293 O17 Ryd(4p) 0.000453748 - 0.884120871 Hartree
294 O17 Ryd(5p) 0.000033884 - 5.139426595 Hartree
295 O17 Val(2p) 1.651434020 - -0.401035231 Hartree
296 O17 Ryd(3p) 0.001227575 - 0.617908459 Hartree
297 O17 Ryd(4p) 0.000309767 - 0.831083563 Hartree
298 O17 Ryd(5p) 0.000013428 - 4.905981514 Hartree
299 O17 Val(2p) 1.415927190 - -0.380398689 Hartree
300 O17 Ryd(3p) 0.001703385 - 0.833886126 Hartree
301 O17 Ryd(4p) 0.000213641 - 0.919332826 Hartree
302 O17 Ryd(5p) 0.000011884 - 5.201099289 Hartree
303 O17 Ryd(3d) 0.005537295 - 1.765183343 Hartree
304 O17 Ryd(4d) 0.000018838 - 6.948709205 Hartree
305 O17 Ryd(3d) 0.005257143 - 2.112045348 Hartree
306 O17 Ryd(4d) 0.000029422 - 7.038680007 Hartree
307 O17 Ryd(3d) 0.002140538 - 1.765947266 Hartree
308 O17 Ryd(4d) 0.000022895 - 6.903093278 Hartree
309 O17 Ryd(3d) 0.004722392 - 1.731172012 Hartree
310 O17 Ryd(4d) 0.000020030 - 6.902848604 Hartree
311 O17 Ryd(3d) 0.002187635 - 1.846651486 Hartree
312 O17 Ryd(4d) 0.000031424 - 6.943359282 Hartree
313 O18 Cor(1s) 1.999993679 - -19.272668472 Hartree
314 O18 Val(2s) 1.638295460 - -0.834628658 Hartree
315 O18 Ryd(4s) 0.000139726 - 2.180144342 Hartree
316 O18 Ryd(3s) 0.000130459 - 1.404945084 Hartree
317 O18 Ryd(5s) 0.000000234 - 49.420993819 Hartree
318 O18 Val(2p) 1.659683309 - -0.421186843 Hartree
319 O18 Ryd(3p) 0.001554494 - 0.648311063 Hartree
320 O18 Ryd(4p) 0.000105617 - 1.112700767 Hartree
321 O18 Ryd(5p) 0.000005966 - 5.119306029 Hartree
322 O18 Val(2p) 1.652363084 - -0.417575316 Hartree
323 O18 Ryd(3p) 0.000912651 - 0.541201402 Hartree
324 O18 Ryd(4p) 0.000078146 - 0.967710222 Hartree
325 O18 Ryd(5p) 0.000003561 - 5.015717458 Hartree
326 O18 Val(2p) 1.589604714 - -0.427343618 Hartree
327 O18 Ryd(3p) 0.001167826 - 0.553603064 Hartree
328 O18 Ryd(4p) 0.000229567 - 0.965781040 Hartree
329 O18 Ryd(5p) 0.000008976 - 5.378080655 Hartree
330 O18 Ryd(3d) 0.003160462 - 1.760979767 Hartree
331 O18 Ryd(4d) 0.000009810 - 6.779161892 Hartree
332 O18 Ryd(3d) 0.003730509 - 1.782546241 Hartree
333 O18 Ryd(4d) 0.000039679 - 6.991725943 Hartree
334 O18 Ryd(3d) 0.004019733 - 1.784586518 Hartree
335 O18 Ryd(4d) 0.000018626 - 6.900010422 Hartree
336 O18 Ryd(3d) 0.001336644 - 1.537470075 Hartree
337 O18 Ryd(4d) 0.000005961 - 6.742063844 Hartree
338 O18 Ryd(3d) 0.006751884 - 2.097299028 Hartree
339 O18 Ryd(4d) 0.000031717 - 6.978606875 Hartree
340 H19 Val(1s) 0.444663484 - 0.053287399 Hartree
341 H19 Ryd(2s) 0.001082889 - 0.860450003 Hartree
342 H19 Ryd(3s) 0.000379278 - 1.885211140 Hartree
343 H19 Ryd(2p) 0.000489747 - 2.414118546 Hartree
344 H19 Ryd(2p) 0.000510507 - 2.022948157 Hartree
345 H19 Ryd(2p) 0.000333690 - 1.860588057 Hartree
346 H20 Val(1s) 0.703503921 - 0.026235533 Hartree
347 H20 Ryd(2s) 0.000706377 - 0.653725075 Hartree
348 H20 Ryd(3s) 0.000080249 - 2.329310590 Hartree
349 H20 Ryd(2p) 0.000075214 - 2.167245835 Hartree
350 H20 Ryd(2p) 0.000684145 - 2.519307142 Hartree
351 H20 Ryd(2p) 0.000130674 - 1.967394896 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999983227 - -10.259307063 Hartree
2 CR(1)C2 s(100.00%) 1.999985252 - -10.217367926 Hartree
3 CR(1)C3 s(100.00%) 1.999985073 - -10.197520232 Hartree
4 CR(1)C4 s(100.00%) 1.999986036 - -10.191550460 Hartree
5 CR(1)C5 s(100.00%) 1.999986227 - -10.191007182 Hartree
6 CR(1)C6 s(100.00%) 1.999986029 - -10.190683099 Hartree
7 CR(1)C7 s(100.00%) 1.999985313 - -10.195911761 Hartree
8 CR(1)C13 s(100.00%) 1.999984726 - -10.292709712 Hartree
9 CR(1)C16 s(100.00%) 1.999984148 - -10.411064585 Hartree
10 CR(1)O17 s(100.00%) 1.999993430 - -19.263370513 Hartree
11 CR(1)O18 s(100.00%) 1.999993679 - -19.272668472 Hartree
12 LP(1)O17 s(48.11%)p1.08(51.77%)d0.00(0.12%) 1.981205598 - -0.633640197 Hartree
13 LP(2)O17 s(0.00%)p1.00(99.65%)d0.00(0.35%) 1.656798457 - -0.401065939 Hartree
14 LP(1)O18 s(40.84%)p1.44(58.98%)d0.00(0.18%) 1.957762651 - -0.602990743 Hartree
15 LP(2)O18 s(0.00%)p1.00(99.73%)d0.00(0.27%) 1.710098817 - -0.420858422 Hartree
16 BD(1)C1(C2) 1s(32.95%)p2.03(66.99%)d0.00(0.06%) 1.045956530 - -0.128182689 Hartree
17 BD(1)C2(C1) 2s(29.59%)p2.38(70.34%)d0.00(0.07%) 0.947258913 - -0.083326017 Hartree
18 BD(1)C1(C13) 1s(22.61%)p3.42(77.22%)d0.01(0.17%) 1.021668313 - -0.159372513 Hartree
19 BD(1)C13(C1) 13s(28.91%)p2.45(70.88%)d0.01(0.21%) 0.962209209 - -0.154244997 Hartree
20 BD(1)C1(C16) 1s(21.26%)p3.70(78.58%)d0.01(0.16%) 0.991348782 - -0.155908631 Hartree
21 BD(1)C16(C1) 16s(40.15%)p1.49(59.79%)d0.00(0.05%) 1.018877567 - -0.189587500 Hartree
22 BD(1)C1(H20) 1s(23.12%)p3.32(76.83%)d0.00(0.06%) 1.257732098 - -0.200786295 Hartree
23 BD(1)H20(C1) 20s(99.91%)p0.00(0.09%) 0.704156070 - 0.026654801 Hartree
24 BD(1)C2(C3) 2s(34.87%)p1.87(65.06%)d0.00(0.07%) 1.021197090 - -0.045046060 Hartree
25 BD(1)C3(C2) 3s(35.76%)p1.79(64.11%)d0.00(0.12%) 0.975348839 - -0.019857177 Hartree
26 BD(1)C2(C7) 2s(35.43%)p1.82(64.50%)d0.00(0.07%) 1.024566184 - -0.043628808 Hartree
27 BD(1)C7(C2) 7s(35.80%)p1.79(64.08%)d0.00(0.12%) 0.970114008 - -0.015873117 Hartree
28 BD(2)C2(C7) 2s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.059727229 - -0.137347583 Hartree
29 BD(2)C7(C2) 7s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.978847581 - -0.126510803 Hartree
30 BD(1)C3(C4) 3s(36.16%)p1.76(63.73%)d0.00(0.10%) 1.007500906 - -0.030106357 Hartree
31 BD(1)C4(C3) 4s(35.80%)p1.79(64.09%)d0.00(0.12%) 0.984268006 - -0.018815631 Hartree
32 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.989447130 - -0.130388769 Hartree
33 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.982162654 - -0.124044643 Hartree
34 BD(1)C3(H12) 3s(27.94%)p2.58(72.01%)d0.00(0.05%) 1.214432065 - -0.132582333 Hartree
35 BD(1)H12(C3) 12s(99.93%)p0.00(0.07%) 0.779071945 - 0.052726023 Hartree
36 BD(1)C4(C5) 4s(35.91%)p1.78(63.99%)d0.00(0.11%) 0.999879792 - -0.024452913 Hartree
37 BD(1)C5(C4) 5s(35.75%)p1.79(64.13%)d0.00(0.11%) 0.994825967 - -0.022019112 Hartree
38 BD(1)C4(H11) 4s(28.18%)p2.55(71.77%)d0.00(0.04%) 1.216970936 - -0.126482708 Hartree
39 BD(1)H11(C4) 11s(99.93%)p0.00(0.07%) 0.776773834 - 0.062964679 Hartree
40 BD(1)C5(C6) 5s(35.85%)p1.79(64.03%)d0.00(0.11%) 0.995479296 - -0.021270657 Hartree
41 BD(1)C6(C5) 6s(35.94%)p1.78(63.95%)d0.00(0.11%) 0.999192966 - -0.022987549 Hartree
42 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.973709364 - -0.123552074 Hartree
43 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.983332682 - -0.123903471 Hartree
44 BD(1)C5(H10) 5s(28.28%)p2.53(71.68%)d0.00(0.04%) 1.215882051 - -0.124264587 Hartree
45 BD(1)H10(C5) 10s(99.94%)p0.00(0.06%) 0.778235073 - 0.064135105 Hartree
46 BD(1)C6(C7) 6s(35.74%)p1.79(64.14%)d0.00(0.12%) 0.986404238 - -0.019104905 Hartree
47 BD(1)C7(C6) 7s(35.97%)p1.78(63.93%)d0.00(0.10%) 1.004644674 - -0.028176017 Hartree
48 BD(1)C6(H9) 6s(28.20%)p2.54(71.76%)d0.00(0.04%) 1.216716300 - -0.125746169 Hartree
49 BD(1)H9(C6) 9s(99.93%)p0.00(0.07%) 0.776897734 - 0.063468546 Hartree
50 BD(1)C7(H8) 7s(28.10%)p2.56(71.86%)d0.00(0.05%) 1.217385714 - -0.131034747 Hartree
51 BD(1)H8(C7) 8s(99.93%)p0.00(0.07%) 0.776069168 - 0.058511450 Hartree
52 BD(1)C13(H14) 13s(29.07%)p2.44(70.85%)d0.00(0.08%) 1.235261712 - -0.205835116 Hartree
53 BD(1)H14(C13) 14s(99.91%)p0.00(0.09%) 0.766623850 - 0.010119310 Hartree
54 BD(1)C13(H15) 13s(28.96%)p2.45(70.95%)d0.00(0.09%) 1.230666585 - -0.207565962 Hartree
55 BD(1)H15(C13) 15s(99.91%)p0.00(0.09%) 0.770086492 - 0.007062065 Hartree
56 BD(1)C13(O17) 13s(13.00%)p6.67(86.65%)d0.03(0.35%) 0.542934782 - -0.129003821 Hartree
57 BD(1)O17(C13) 17s(20.05%)p3.97(79.60%)d0.02(0.35%) 1.439223222 - -0.474503418 Hartree
58 BD(1)C16(O17) 16s(28.59%)p2.49(71.22%)d0.01(0.19%) 0.672027740 - -0.068252367 Hartree
59 BD(1)O17(C16) 17s(31.83%)p2.13(67.74%)d0.01(0.43%) 1.361035783 - -0.515863309 Hartree
60 BD(1)C16(O18) 16s(31.24%)p2.20(68.60%)d0.00(0.15%) 0.688159391 - -0.082334082 Hartree
61 BD(1)O18(C16) 18s(38.08%)p1.62(61.53%)d0.01(0.39%) 1.350349686 - -0.546025104 Hartree
62 BD(1)O18(H19) 18s(20.98%)p3.75(78.67%)d0.02(0.35%) 1.541886640 - -0.534772136 Hartree
63 BD(1)H19(O18) 19s(99.90%)p0.00(0.10%) 0.445066052 - 0.062747614 Hartree
64 RY(1)C1 s(1.01%)p95.29(96.55%)d2.40(2.44%) 0.671088051 - -0.221285025 Hartree
65 RY(2)C1 s(2.75%)p30.55(84.17%)d4.75(13.08%) 0.006443681 - 1.043557808 Hartree
66 RY(3)C1 s(27.33%)p1.85(50.67%)d0.80(22.00%) 0.001856055 - 1.186141479 Hartree
67 RY(4)C1 s(15.57%)p2.55(39.70%)d2.87(44.73%) 0.001524119 - 2.342696813 Hartree
68 RY(5)C1 s(17.76%)p0.51(9.08%)d4.12(73.16%) 0.000877491 - 1.478108803 Hartree
69 RY(6)C1 s(6.82%)p4.64(31.62%)d9.03(61.56%) 0.000673238 - 1.863112517 Hartree
70 RY(7)C1 s(16.83%)p1.32(22.29%)d3.62(60.88%) 0.000394743 - 2.547439312 Hartree
71 RY(8)C1 s(35.40%)p0.50(17.73%)d1.32(46.87%) 0.000318475 - 2.586035534 Hartree
72 RY(9)C1 s(8.25%)p8.77(72.36%)d2.35(19.39%) 0.000245006 - 3.215546874 Hartree
73 RY(10)C1 s(14.36%)p2.50(35.84%)d3.47(49.80%) 0.000162422 - 3.370074674 Hartree
74 RY(11)C1 s(12.90%)p1.76(22.70%)d4.99(64.40%) 0.000141517 - 3.166570884 Hartree
75 RY(12)C1 s(6.43%)p9.62(61.81%)d4.94(31.76%) 0.000101692 - 1.846080181 Hartree
76 RY(13)C1 s(6.27%)p5.26(33.03%)d9.67(60.69%) 0.000080838 - 3.818178562 Hartree
77 RY(14)C1 s(16.81%)p2.08(34.92%)d2.87(48.27%) 0.000054634 - 2.867369424 Hartree
78 RY(15)C1 s(3.16%)p17.73(56.12%)d12.87(40.72%) 0.000049244 - 2.054557739 Hartree
79 RY(16)C1 s(1.46%)p23.74(34.60%)d43.87(63.94%) 0.000030676 - 2.502524466 Hartree
80 RY(17)C1 s(2.61%)p13.13(34.30%)d24.16(63.09%) 0.000012977 - 3.038840401 Hartree
81 RY(18)C1 s(4.30%)p9.74(41.91%)d12.51(53.79%) 0.000008577 - 3.026306120 Hartree
82 RY(19)C1 s(20.63%)p1.26(25.91%)d2.59(53.47%) 0.000005182 - 2.647568816 Hartree
83 RY(20)C1 s(21.98%)p1.76(38.62%)d1.79(39.40%) 0.000003297 - 5.222129767 Hartree
84 RY(21)C1 s(7.03%)p5.96(41.88%)d7.27(51.09%) 0.000002058 - 5.413175425 Hartree
85 RY(22)C1 s(50.41%)p0.29(14.59%)d0.69(35.01%) 0.000000852 - 3.912754546 Hartree
86 RY(1)C2 s(4.58%)p19.05(87.23%)d1.79(8.19%) 0.000000324 - 8.178600959 Hartree
87 RY(2)C2 s(2.60%)p34.95(90.81%)d2.54(6.59%) 0.006042215 - 1.398987324 Hartree
88 RY(3)C2 s(1.16%)p80.95(93.90%)d4.26(4.94%) 0.003912283 - 1.434971307 Hartree
89 RY(4)C2 s(54.56%)p0.13(6.85%)d0.71(38.59%) 0.002509371 - 0.707573187 Hartree
90 RY(5)C2 s(0.12%)p16.88(2.04%)d99.99(97.84%) 0.000674976 - 2.065885884 Hartree
91 RY(6)C2 s(1.16%)p26.09(30.39%)d58.78(68.45%) 0.000604805 - 2.342374535 Hartree
92 RY(7)C2 s(27.44%)p1.42(38.89%)d1.23(33.67%) 0.000443686 - 3.728865772 Hartree
93 RY(8)C2 s(16.36%)p1.16(18.92%)d3.95(64.72%) 0.000377490 - 3.687137460 Hartree
94 RY(9)C2 s(23.69%)p0.70(16.54%)d2.52(59.77%) 0.000281113 - 1.881015472 Hartree
95 RY(10)C2 s(8.46%)p6.14(51.94%)d4.68(39.60%) 0.000239135 - 2.356345492 Hartree
96 RY(11)C2 s(10.54%)p4.80(50.67%)d3.68(38.79%) 0.000157863 - 2.922163694 Hartree
97 RY(12)C2 s(1.46%)p39.86(58.01%)d27.86(40.54%) 0.000108369 - 1.902272738 Hartree
98 RY(13)C2 s(1.71%)p32.01(54.72%)d25.49(43.57%) 0.000069511 - 2.424184149 Hartree
99 RY(14)C2 s(8.54%)p4.92(42.00%)d5.79(49.46%) 0.000029793 - 2.749685020 Hartree
100 RY(15)C2 s(11.52%)p1.07(12.31%)d6.61(76.17%) 0.000023569 - 2.334272217 Hartree
101 RY(16)C2 s(1.90%)p15.48(29.42%)d36.12(68.68%) 0.000019192 - 2.493728402 Hartree
102 RY(17)C2 s(24.14%)p1.10(26.45%)d2.05(49.41%) 0.000012631 - 2.729288537 Hartree
103 RY(18)C2 s(5.67%)p6.14(34.79%)d10.50(59.54%) 0.000005829 - 3.079468018 Hartree
104 RY(19)C2 s(19.01%)p2.08(39.60%)d2.18(41.39%) 0.000005118 - 2.637615359 Hartree
105 RY(20)C2 s(0.43%)p23.99(10.34%)d99.99(89.23%) 0.000002500 - 4.942320820 Hartree
106 RY(21)C2 s(68.89%)p0.29(20.25%)d0.16(10.86%) 0.000001786 - 3.361980573 Hartree
107 RY(22)C2 s(6.17%)p13.63(84.04%)d1.59(9.79%) 0.000000668 - 10.756900708 Hartree
108 RY(1)C3 s(0.44%)p99.99(93.32%)d14.28(6.24%) 0.000000028 - 3.551799413 Hartree
109 RY(2)C3 s(0.07%)p99.99(95.36%)d63.24(4.56%) 0.005357946 - 1.339095457 Hartree
110 RY(3)C3 s(0.03%)p99.99(78.84%)d99.99(21.13%) 0.001763519 - 1.263235378 Hartree
111 RY(4)C3 s(56.23%)p0.08(4.46%)d0.70(39.31%) 0.001067071 - 0.593473014 Hartree
112 RY(5)C3 s(0.38%)p26.26(10.07%)d99.99(89.55%) 0.000608753 - 1.908690355 Hartree
113 RY(6)C3 s(5.40%)p8.96(48.41%)d8.55(46.19%) 0.000472400 - 2.040455703 Hartree
114 RY(7)C3 s(8.00%)p5.95(47.64%)d5.54(44.35%) 0.000229085 - 3.222076465 Hartree
115 RY(8)C3 s(23.89%)p0.34(8.01%)d2.85(68.10%) 0.000194344 - 2.445664798 Hartree
116 RY(9)C3 s(31.21%)p2.00(62.51%)d0.20(6.28%) 0.000150587 - 2.199032384 Hartree
117 RY(10)C3 s(0.69%)p76.40(52.38%)d68.45(46.93%) 0.000100031 - 1.864915090 Hartree
118 RY(11)C3 s(4.89%)p17.19(84.05%)d2.26(11.06%) 0.000072254 - 1.945332870 Hartree
119 RY(12)C3 s(24.44%)p1.24(30.30%)d1.85(45.26%) 0.000040026 - 0.820500120 Hartree
120 RY(13)C3 s(6.55%)p2.41(15.81%)d11.86(77.64%) 0.000026889 - 1.936311917 Hartree
121 RY(14)C3 s(7.70%)p4.06(31.28%)d7.93(61.03%) 0.000020339 - 2.227880042 Hartree
122 RY(15)C3 s(0.98%)p27.24(26.56%)d74.32(72.47%) 0.000010778 - 2.988550906 Hartree
123 RY(16)C3 s(18.87%)p2.76(52.07%)d1.54(29.06%) 0.000007872 - 2.133529913 Hartree
124 RY(17)C3 s(33.91%)p0.65(21.99%)d1.30(44.10%) 0.000005844 - 3.414404210 Hartree
125 RY(18)C3 s(38.54%)p0.33(12.79%)d1.26(48.66%) 0.000002396 - 6.464085707 Hartree
126 RY(19)C3 s(5.80%)p2.10(12.18%)d14.14(82.02%) 0.000000861 - 8.539123711 Hartree
127 RY(20)C3 s(1.74%)p40.34(70.05%)d16.25(28.22%) 0.000001620 - 3.082856417 Hartree
128 RY(21)C3 s(1.99%)p3.84(7.62%)d45.54(90.40%) 0.000000145 - 3.179288103 Hartree
129 RY(22)C3 s(28.39%)p1.21(34.48%)d1.31(37.13%) 0.000000032 - 3.559138171 Hartree
130 RY(1)C4 s(0.07%)p99.99(93.25%)d99.99(6.68%) 0.000000348 - 8.726229490 Hartree
131 RY(2)C4 s(0.43%)p99.99(99.03%)d1.23(0.53%) 0.005925806 - 1.322033699 Hartree
132 RY(3)C4 s(0.01%)p99.99(81.60%)d99.99(18.39%) 0.001772509 - 1.323994262 Hartree
133 RY(4)C4 s(53.96%)p0.05(2.88%)d0.80(43.16%) 0.000924170 - 0.468333948 Hartree
134 RY(5)C4 s(0.05%)p31.64(1.68%)d99.99(98.27%) 0.000512406 - 2.048246726 Hartree
135 RY(6)C4 s(0.67%)p49.69(33.51%)d97.60(65.82%) 0.000393584 - 2.433780740 Hartree
136 RY(7)C4 s(2.04%)p9.58(19.53%)d38.49(78.43%) 0.000227799 - 2.786589831 Hartree
137 RY(8)C4 s(23.95%)p1.01(24.27%)d2.16(51.78%) 0.000098792 - 2.413865399 Hartree
138 RY(9)C4 s(21.13%)p2.83(59.79%)d0.90(19.08%) 0.000041224 - 1.481739771 Hartree
139 RY(10)C4 s(72.49%)p0.13(9.54%)d0.25(17.97%) 0.000028063 - 3.617928838 Hartree
140 RY(11)C4 s(17.22%)p2.29(39.47%)d2.51(43.31%) 0.000017171 - 1.420205410 Hartree
141 RY(12)C4 s(29.37%)p1.28(37.62%)d1.12(33.01%) 0.000011655 - 2.987008461 Hartree
142 RY(13)C4 s(2.59%)p13.71(35.54%)d23.87(61.86%) 0.000009364 - 6.122567736 Hartree
143 RY(14)C4 s(1.13%)p47.64(53.71%)d40.06(45.16%) 0.000005915 - 2.472846236 Hartree
144 RY(15)C4 s(5.24%)p7.69(40.27%)d10.41(54.49%) 0.000002601 - 2.291845306 Hartree
145 RY(16)C4 s(2.15%)p23.22(49.89%)d22.32(47.96%) 0.000003239 - 2.739768638 Hartree
146 RY(17)C4 s(33.99%)p1.08(36.86%)d0.86(29.15%) 0.000003978 - 1.664721383 Hartree
147 RY(18)C4 s(0.12%)p99.99(32.37%)d99.99(67.51%) 0.000001311 - 8.078585592 Hartree
148 RY(19)C4 s(4.41%)p10.95(48.31%)d10.72(47.28%) 0.000000081 - 2.405002399 Hartree
149 RY(20)C4 s(19.63%)p2.13(41.85%)d1.96(38.51%) 0.000000992 - 2.042436434 Hartree
150 RY(21)C4 s(0.01%)p1.00(14.71%)d5.80(85.29%) 0.000000744 - 4.827129523 Hartree
151 RY(22)C4 s(9.46%)p4.70(44.50%)d4.87(46.04%) 0.000000003 - 3.194792776 Hartree
152 RY(1)C5 s(0.28%)p99.99(92.91%)d23.90(6.80%) 0.000000424 - 4.088231737 Hartree
153 RY(2)C5 s(0.01%)p99.99(99.59%)d32.06(0.39%) 0.005592877 - 1.342351498 Hartree
154 RY(3)C5 s(0.01%)p1.00(80.53%)d0.24(19.46%) 0.001675237 - 1.348445372 Hartree
155 RY(4)C5 s(46.20%)p0.04(2.04%)d1.12(51.76%) 0.000831609 - 0.415443836 Hartree
156 RY(5)C5 s(0.05%)p3.15(0.17%)d99.99(99.78%) 0.000444552 - 1.927686966 Hartree
157 RY(6)C5 s(0.02%)p99.99(50.82%)d99.99(49.16%) 0.000394082 - 2.501220848 Hartree
158 RY(7)C5 s(3.15%)p6.78(21.37%)d23.95(75.48%) 0.000293038 - 2.136748694 Hartree
159 RY(8)C5 s(40.18%)p0.30(12.18%)d1.19(47.64%) 0.000082975 - 2.843150781 Hartree
160 RY(9)C5 s(0.01%)p99.99(83.10%)d99.99(16.89%) 0.000037745 - 1.582644177 Hartree
161 RY(10)C5 s(40.34%)p0.70(28.08%)d0.78(31.58%) 0.000028589 - 2.199499691 Hartree
162 RY(11)C5 s(0.86%)p14.63(12.55%)d99.99(86.59%) 0.000015992 - 2.296123929 Hartree
163 RY(12)C5 s(10.57%)p5.43(57.42%)d3.03(32.00%) 0.000010260 - 2.643926964 Hartree
164 RY(13)C5 s(0.15%)p99.99(60.30%)d99.99(39.54%) 0.000005347 - 3.570333938 Hartree
165 RY(14)C5 s(79.53%)p0.07(5.51%)d0.19(14.96%) 0.000000001 - 3.030970977 Hartree
166 RY(15)C5 s(0.82%)p65.24(53.72%)d55.21(45.46%) 0.000000113 - 16.557225531 Hartree
167 RY(16)C5 s(1.81%)p17.94(32.53%)d36.21(65.66%) 0.000000072 - 1.526911486 Hartree
168 RY(17)C5 s(40.96%)p0.64(26.15%)d0.80(32.89%) 0.000000759 - 1.618862164 Hartree
169 RY(18)C5 s(12.87%)p2.09(26.91%)d4.68(60.22%) 0.000001708 - 2.484879271 Hartree
170 RY(19)C5 s(0.46%)p85.97(39.72%)d99.99(59.82%) 0.000002033 - 2.435884508 Hartree
171 RY(20)C5 s(2.82%)p12.28(34.63%)d22.19(62.55%) 0.000000003 - 3.232621226 Hartree
172 RY(21)C5 s(6.50%)p6.31(41.03%)d8.07(52.47%) 0.000000547 - 1.972684161 Hartree
173 RY(22)C5 s(12.48%)p3.12(38.94%)d3.89(48.58%) 0.000000427 - 2.271903575 Hartree
174 RY(1)C6 s(0.07%)p99.99(93.40%)d90.76(6.53%) 0.000000370 - 3.629402319 Hartree
175 RY(2)C6 s(0.09%)p99.99(99.43%)d5.58(0.49%) 0.005860831 - 1.337224191 Hartree
176 RY(3)C6 s(0.02%)p99.99(82.13%)d99.99(17.85%) 0.001732010 - 1.338602139 Hartree
177 RY(4)C6 s(53.47%)p0.04(2.18%)d0.83(44.36%) 0.000876198 - 0.409859050 Hartree
178 RY(5)C6 s(0.05%)p5.96(0.28%)d99.99(99.67%) 0.000506926 - 1.928674433 Hartree
179 RY(6)C6 s(0.57%)p62.90(35.99%)d99.99(63.43%) 0.000389784 - 2.530612468 Hartree
180 RY(7)C6 s(1.44%)p12.37(17.83%)d56.00(80.73%) 0.000240400 - 2.702989682 Hartree
181 RY(8)C6 s(27.73%)p0.62(17.18%)d1.99(55.09%) 0.000084965 - 2.486647485 Hartree
182 RY(9)C6 s(13.34%)p5.65(75.45%)d0.84(11.20%) 0.000039122 - 1.881440648 Hartree
183 RY(10)C6 s(33.29%)p1.22(40.58%)d0.78(26.13%) 0.000028464 - 2.235210596 Hartree
184 RY(11)C6 s(5.59%)p8.00(44.76%)d8.88(49.65%) 0.000014496 - 3.714561143 Hartree
185 RY(12)C6 s(28.20%)p0.75(21.15%)d1.80(50.65%) 0.000009369 - 3.342132884 Hartree
186 RY(13)C6 s(22.62%)p0.75(16.99%)d2.67(60.39%) 0.000004504 - 3.269625971 Hartree
187 RY(14)C6 s(16.97%)p2.63(44.57%)d2.27(38.46%) 0.000003392 - 3.989219645 Hartree
188 RY(15)C6 s(4.05%)p6.99(28.29%)d16.71(67.67%) 0.000002502 - 1.712130485 Hartree
189 RY(16)C6 s(5.82%)p9.33(54.35%)d6.84(39.82%) 0.000001448 - 1.820384430 Hartree
190 RY(17)C6 s(24.51%)p0.63(15.34%)d2.45(60.14%) 0.000000163 - 2.465453223 Hartree
191 RY(18)C6 s(0.22%)p99.99(78.33%)d96.08(21.45%) 0.000001138 - 5.756499663 Hartree
192 RY(19)C6 s(0.22%)p33.84(7.34%)d99.99(92.44%) 0.000000079 - 2.271862901 Hartree
193 RY(20)C6 s(14.33%)p2.90(41.55%)d3.08(44.12%) 0.000000002 - 3.279238894 Hartree
194 RY(21)C6 s(12.29%)p4.01(49.28%)d3.13(38.43%) 0.000000523 - 2.943364953 Hartree
195 RY(22)C6 s(35.22%)p0.96(33.81%)d0.88(30.97%) 0.000000839 - 2.723675490 Hartree
196 RY(1)C7 s(0.31%)p99.99(93.72%)d19.14(5.97%) 0.000000214 - 8.368736136 Hartree
197 RY(2)C7 s(0.28%)p99.99(94.77%)d17.81(4.96%) 0.005647987 - 1.334493101 Hartree
198 RY(3)C7 s(0.00%)p1.00(78.43%)d0.27(21.57%) 0.001690417 - 1.254718717 Hartree
199 RY(4)C7 s(49.95%)p0.08(4.06%)d0.92(45.99%) 0.001129080 - 0.649267252 Hartree
200 RY(5)C7 s(0.01%)p99.99(9.41%)d99.99(90.58%) 0.000551663 - 1.894195676 Hartree
201 RY(6)C7 s(5.68%)p7.32(41.60%)d9.28(52.72%) 0.000444386 - 2.017748049 Hartree
202 RY(7)C7 s(19.29%)p1.00(19.38%)d3.18(61.33%) 0.000208649 - 3.278833703 Hartree
203 RY(8)C7 s(2.50%)p16.42(41.14%)d22.50(56.36%) 0.000164252 - 2.117443130 Hartree
204 RY(9)C7 s(2.75%)p24.10(66.30%)d11.25(30.95%) 0.000141880 - 2.286198626 Hartree
205 RY(10)C7 s(22.08%)p1.76(38.84%)d1.77(39.07%) 0.000045598 - 1.768515171 Hartree
206 RY(11)C7 s(13.09%)p4.68(61.23%)d1.96(25.67%) 0.000021562 - 3.695097784 Hartree
207 RY(12)C7 s(30.98%)p0.51(15.69%)d1.72(53.33%) 0.000018358 - 1.678356865 Hartree
208 RY(13)C7 s(29.96%)p0.34(10.07%)d2.00(59.97%) 0.000010978 - 2.506615547 Hartree
209 RY(14)C7 s(28.49%)p0.85(24.17%)d1.66(47.34%) 0.000009833 - 2.488586402 Hartree
210 RY(15)C7 s(4.94%)p4.65(22.97%)d14.59(72.09%) 0.000005388 - 6.134369630 Hartree
211 RY(16)C7 s(6.03%)p8.07(48.72%)d7.50(45.24%) 0.000004589 - 3.214129693 Hartree
212 RY(17)C7 s(9.13%)p4.38(40.01%)d5.57(50.86%) 0.000002822 - 1.861427238 Hartree
213 RY(18)C7 s(11.30%)p4.38(49.55%)d3.46(39.15%) 0.000003147 - 3.136007725 Hartree
214 RY(19)C7 s(58.78%)p0.32(18.96%)d0.38(22.26%) 0.000001757 - 2.052032394 Hartree
215 RY(20)C7 s(3.46%)p11.40(39.47%)d16.49(57.07%) 0.000002046 - 10.359020256 Hartree
216 RY(21)C7 s(0.32%)p99.99(79.04%)d63.99(20.63%) 0.000000562 - 3.081799287 Hartree
217 RY(22)C7 s(0.78%)p3.42(2.65%)d99.99(96.57%) 0.000000186 - 2.304644097 Hartree
218 RY(1)H8 s(94.39%)p0.06(5.61%) 0.000000027 - 3.400447853 Hartree
219 RY(2)H8 s(66.72%)p0.50(33.28%) 0.000756474 - 0.912092722 Hartree
220 RY(3)H8 s(0.02%)p99.99(99.98%) 0.000241279 - 2.599340713 Hartree
221 RY(4)H8 s(5.63%)p16.76(94.37%) 0.000133125 - 1.809373656 Hartree
222 RY(5)H8 s(33.30%)p2.00(66.70%) 0.000045529 - 2.208093569 Hartree
223 RY(1)H9 s(93.69%)p0.07(6.31%) 0.000021759 - 2.212495710 Hartree
224 RY(2)H9 s(67.88%)p0.47(32.12%) 0.001000914 - 0.933304609 Hartree
225 RY(3)H9 s(0.00%)p1.00(100.00%) 0.000173346 - 2.463861972 Hartree
226 RY(4)H9 s(0.13%)p99.99(99.87%) 0.000115335 - 1.799387189 Hartree
227 RY(5)H9 s(38.37%)p1.61(61.63%) 0.000041067 - 2.194175477 Hartree
228 RY(1)H10 s(90.48%)p0.11(9.52%) 0.000020484 - 2.262526759 Hartree
229 RY(2)H10 s(71.35%)p0.40(28.65%) 0.000784223 - 1.070304972 Hartree
230 RY(3)H10 s(0.01%)p99.99(99.99%) 0.000154124 - 2.347462231 Hartree
231 RY(4)H10 s(0.01%)p99.99(99.99%) 0.000111016 - 1.798256042 Hartree
232 RY(5)H10 s(38.21%)p1.62(61.79%) 0.000039586 - 2.193769335 Hartree
233 RY(1)H11 s(93.65%)p0.07(6.35%) 0.000020120 - 2.244646432 Hartree
234 RY(2)H11 s(67.94%)p0.47(32.06%) 0.001012092 - 0.946718891 Hartree
235 RY(3)H11 s(0.00%)p1.00(100.00%) 0.000172362 - 2.467331491 Hartree
236 RY(4)H11 s(0.27%)p99.99(99.73%) 0.000116510 - 1.799096488 Hartree
237 RY(5)H11 s(38.21%)p1.62(61.79%) 0.000042155 - 2.195035485 Hartree
238 RY(1)H12 s(97.72%)p0.02(2.28%) 0.000021229 - 2.255874822 Hartree
239 RY(2)H12 s(65.98%)p0.52(34.02%) 0.000937606 - 0.845446000 Hartree
240 RY(3)H12 s(0.29%)p99.99(99.71%) 0.000274157 - 2.690331200 Hartree
241 RY(4)H12 s(3.70%)p26.00(96.30%) 0.000147005 - 1.815128969 Hartree
242 RY(5)H12 s(32.37%)p2.09(67.63%) 0.000047418 - 2.222196395 Hartree
243 RY(1)C13 s(12.77%)p5.58(71.29%)d1.25(15.94%) 0.000022460 - 2.234079696 Hartree
244 RY(2)C13 s(4.16%)p21.02(87.47%)d2.01(8.37%) 0.002553804 - 0.898740845 Hartree
245 RY(3)C13 s(7.17%)p8.14(58.36%)d4.81(34.48%) 0.001705387 - 0.930402569 Hartree
246 RY(4)C13 s(3.32%)p7.17(23.77%)d21.99(72.91%) 0.001123879 - 1.600884087 Hartree
247 RY(5)C13 s(46.02%)p0.88(40.40%)d0.30(13.58%) 0.000929327 - 1.617565445 Hartree
248 RY(6)C13 s(42.02%)p1.01(42.55%)d0.37(15.43%) 0.000598405 - 2.701943977 Hartree
249 RY(7)C13 s(1.33%)p17.55(23.43%)d56.36(75.23%) 0.000238248 - 1.364563912 Hartree
250 RY(8)C13 s(9.94%)p2.99(29.75%)d6.07(60.31%) 0.000141280 - 1.217878769 Hartree
251 RY(9)C13 s(12.77%)p3.13(40.03%)d3.70(47.20%) 0.000084933 - 2.507351239 Hartree
252 RY(10)C13 s(24.07%)p0.85(20.58%)d2.30(55.36%) 0.000047966 - 4.353712648 Hartree
253 RY(11)C13 s(12.29%)p3.12(38.35%)d4.01(49.35%) 0.000036780 - 1.793306275 Hartree
254 RY(12)C13 s(4.45%)p13.58(60.40%)d7.90(35.15%) 0.000014777 - 3.515447946 Hartree
255 RY(13)C13 s(3.64%)p11.95(43.55%)d14.49(52.80%) 0.000013678 - 2.010271121 Hartree
256 RY(14)C13 s(9.56%)p4.55(43.51%)d4.91(46.93%) 0.000009993 - 1.753875386 Hartree
257 RY(15)C13 s(0.91%)p35.02(32.00%)d73.41(67.08%) 0.000007006 - 4.235593179 Hartree
258 RY(16)C13 s(41.75%)p0.73(30.44%)d0.67(27.82%) 0.000003222 - 1.913139057 Hartree
259 RY(17)C13 s(6.65%)p3.64(24.17%)d10.41(69.18%) 0.000001128 - 8.084680499 Hartree
260 RY(18)C13 s(20.11%)p1.62(32.54%)d2.35(47.34%) 0.000000156 - 3.449798040 Hartree
261 RY(19)C13 s(9.94%)p1.32(13.16%)d7.73(76.89%) 0.000000259 - 4.577317577 Hartree
262 RY(20)C13 s(5.52%)p12.66(69.90%)d4.45(24.58%) 0.000000642 - 3.005839729 Hartree
263 RY(21)C13 s(5.66%)p7.76(43.94%)d8.90(50.39%) 0.000001499 - 2.275160524 Hartree
264 RY(22)C13 s(16.01%)p1.94(31.07%)d3.31(52.93%) 0.000002036 - 2.299812169 Hartree
265 RY(1)H14 s(95.80%)p0.04(4.20%) 0.000000096 - 4.796861148 Hartree
266 RY(2)H14 s(55.26%)p0.81(44.74%) 0.000679309 - 0.511928308 Hartree
267 RY(3)H14 s(12.95%)p6.72(87.05%) 0.000098678 - 2.472406501 Hartree
268 RY(4)H14 s(31.43%)p2.18(68.57%) 0.000059584 - 1.995183820 Hartree
269 RY(5)H14 s(4.65%)p20.51(95.35%) 0.000029187 - 2.085129732 Hartree
270 RY(1)H15 s(96.47%)p0.04(3.53%) 0.000013733 - 2.186830301 Hartree
271 RY(2)H15 s(62.84%)p0.59(37.16%) 0.000826769 - 0.519098159 Hartree
272 RY(3)H15 s(19.63%)p4.09(80.37%) 0.000109150 - 2.587572094 Hartree
273 RY(4)H15 s(17.52%)p4.71(82.48%) 0.000066994 - 1.961784686 Hartree
274 RY(5)H15 s(3.64%)p26.51(96.36%) 0.000043820 - 2.036312035 Hartree
275 RY(1)C16 s(10.12%)p8.66(87.69%)d0.22(2.18%) 0.000017487 - 2.160232383 Hartree
276 RY(2)C16 s(46.17%)p0.68(31.61%)d0.48(22.21%) 0.010305523 - 1.176028505 Hartree
277 RY(3)C16 s(0.01%)p1.00(4.53%)d21.07(95.46%) 0.005994183 - 1.477168395 Hartree
278 RY(4)C16 s(8.37%)p5.06(42.31%)d5.90(49.32%) 0.002647124 - 2.061008980 Hartree
279 RY(5)C16 s(1.54%)p21.82(33.54%)d42.23(64.92%) 0.002333708 - 2.401831956 Hartree
280 RY(6)C16 s(0.70%)p87.29(61.44%)d53.79(37.86%) 0.001804987 - 2.416343751 Hartree
281 RY(7)C16 s(44.74%)p0.60(26.80%)d0.64(28.45%) 0.001305021 - 1.117706558 Hartree
282 RY(8)C16 s(10.50%)p3.02(31.65%)d5.51(57.86%) 0.000545134 - 2.311336079 Hartree
283 RY(9)C16 s(19.12%)p0.61(11.68%)d3.62(69.20%) 0.000332150 - 1.518274482 Hartree
284 RY(10)C16 s(21.37%)p1.51(32.21%)d2.17(46.42%) 0.000133153 - 5.322205616 Hartree
285 RY(11)C16 s(8.87%)p8.45(75.00%)d1.82(16.13%) 0.000082188 - 1.957685074 Hartree
286 RY(12)C16 s(10.24%)p7.17(73.42%)d1.60(16.34%) 0.000055823 - 3.369474462 Hartree
287 RY(13)C16 s(6.65%)p12.05(80.15%)d1.99(13.20%) 0.000028988 - 2.004424582 Hartree
288 RY(14)C16 s(1.60%)p17.62(28.24%)d43.78(70.16%) 0.000017115 - 1.740106519 Hartree
289 RY(15)C16 s(21.68%)p2.13(46.12%)d1.48(32.20%) 0.000009128 - 2.794610088 Hartree
290 RY(16)C16 s(6.20%)p9.12(56.51%)d6.02(37.29%) 0.000006089 - 6.021900744 Hartree
291 RY(17)C16 s(19.46%)p1.66(32.30%)d2.48(48.24%) 0.000003746 - 3.107679945 Hartree
292 RY(18)C16 s(0.82%)p45.69(37.39%)d75.50(61.79%) 0.000003087 - 2.889378530 Hartree
293 RY(19)C16 s(11.71%)p2.52(29.45%)d5.03(58.85%) 0.000000544 - 2.275915334 Hartree
294 RY(20)C16 s(5.73%)p2.36(13.55%)d14.08(80.72%) 0.000000135 - 2.347100307 Hartree
295 RY(21)C16 s(2.55%)p11.93(30.38%)d26.34(67.07%) 0.000000895 - 3.034685085 Hartree
296 RY(22)C16 s(41.86%)p0.82(34.49%)d0.57(23.65%) 0.000001664 - 2.629121479 Hartree
297 RY(1)O17 s(13.06%)p6.43(83.98%)d0.23(2.97%) 0.000000436 - 1.836365850 Hartree
298 RY(2)O17 s(11.73%)p6.10(71.61%)d1.42(16.66%) 0.002640389 - 0.593289181 Hartree
299 RY(3)O17 s(6.57%)p7.03(46.25%)d7.18(47.18%) 0.000853540 - 1.252080065 Hartree
300 RY(4)O17 s(21.52%)p3.15(67.85%)d0.49(10.63%) 0.000692256 - 1.489886706 Hartree
301 RY(5)O17 s(11.69%)p7.15(83.63%)d0.40(4.68%) 0.000462414 - 1.483475795 Hartree
302 RY(6)O17 s(5.52%)p10.56(58.30%)d6.55(36.17%) 0.000303402 - 0.891841810 Hartree
303 RY(7)O17 s(11.34%)p2.98(33.85%)d4.83(54.81%) 0.000222889 - 1.220457075 Hartree
304 RY(8)O17 s(4.12%)p3.98(16.39%)d19.30(79.49%) 0.000084181 - 2.365609796 Hartree
305 RY(9)O17 s(33.07%)p0.76(25.23%)d1.26(41.70%) 0.000070805 - 2.743072904 Hartree
306 RY(10)O17 s(13.98%)p1.17(16.28%)d4.99(69.74%) 0.000037072 - 2.165475574 Hartree
307 RY(11)O17 s(37.68%)p1.12(42.04%)d0.54(20.28%) 0.000020368 - 2.021140529 Hartree
308 RY(12)O17 s(2.47%)p17.76(43.83%)d21.76(53.71%) 0.000007629 - 2.544639503 Hartree
309 RY(13)O17 s(0.55%)p55.94(30.56%)d99.99(68.90%) 0.000004320 - 2.698218350 Hartree
310 RY(14)O17 s(2.70%)p6.80(18.37%)d29.22(78.93%) 0.000002663 - 3.569172623 Hartree
311 RY(15)O17 s(0.22%)p99.99(68.30%)d99.99(31.48%) 0.000001078 - 6.883509422 Hartree
312 RY(16)O17 s(20.20%)p2.51(50.70%)d1.44(29.10%) 0.000000402 - 4.586614280 Hartree
313 RY(17)O17 s(2.52%)p11.51(29.06%)d27.10(68.42%) 0.000001250 - 4.034704418 Hartree
314 RY(18)O17 s(4.03%)p2.76(11.12%)d21.07(84.86%) 0.000000023 - 7.034352112 Hartree
315 RY(19)O17 s(4.60%)p8.77(40.38%)d11.96(55.02%) 0.000000195 - 6.024282137 Hartree
316 RY(20)O17 s(3.82%)p9.23(35.26%)d15.95(60.92%) 0.000000028 - 7.132255567 Hartree
317 RY(21)O17 s(4.18%)p5.83(24.35%)d17.11(71.47%) 0.000000048 - 6.085174707 Hartree
318 RY(22)O17 s(84.44%)p0.05(3.92%)d0.14(11.64%) 0.000000136 - 7.435027037 Hartree
319 RY(1)O18 s(0.76%)p99.99(95.83%)d4.46(3.40%) 0.000000004 - 42.479746280 Hartree
320 RY(2)O18 s(0.11%)p99.99(94.83%)d45.87(5.06%) 0.001824408 - 0.828322429 Hartree
321 RY(3)O18 s(23.05%)p2.77(63.95%)d0.56(13.00%) 0.000705852 - 0.812039752 Hartree
322 RY(4)O18 s(51.55%)p0.41(21.03%)d0.53(27.42%) 0.000313399 - 1.306604663 Hartree
323 RY(5)O18 s(44.25%)p0.32(14.08%)d0.94(41.67%) 0.000182629 - 1.239154776 Hartree
324 RY(6)O18 s(3.93%)p1.70(6.69%)d22.74(89.38%) 0.000116676 - 2.339612229 Hartree
325 RY(7)O18 s(4.29%)p16.53(70.98%)d5.76(24.72%) 0.000049969 - 1.474363527 Hartree
326 RY(8)O18 s(2.58%)p32.58(84.15%)d5.14(13.27%) 0.000029909 - 1.367922372 Hartree
327 RY(9)O18 s(7.81%)p6.71(52.47%)d5.08(39.72%) 0.000026650 - 0.986649083 Hartree
328 RY(10)O18 s(10.18%)p2.77(28.21%)d6.05(61.61%) 0.000022143 - 1.493254143 Hartree
329 RY(11)O18 s(24.26%)p0.91(22.07%)d2.21(53.67%) 0.000008192 - 3.217661807 Hartree
330 RY(12)O18 s(15.61%)p2.12(33.15%)d3.28(51.24%) 0.000004778 - 2.168083150 Hartree
331 RY(13)O18 s(0.69%)p99.99(77.65%)d31.20(21.65%) 0.000003248 - 2.616079619 Hartree
332 RY(14)O18 s(6.54%)p2.47(16.14%)d11.82(77.32%) 0.000001953 - 4.959940075 Hartree
333 RY(15)O18 s(57.81%)p0.02(1.04%)d0.71(41.15%) 0.000000301 - 5.487965622 Hartree
334 RY(16)O18 s(27.83%)p0.36(9.95%)d2.24(62.22%) 0.000000003 - 31.259442953 Hartree
335 RY(17)O18 s(1.83%)p5.14(9.40%)d48.57(88.77%) 0.000000006 - 18.401480696 Hartree
336 RY(18)O18 s(0.56%)p97.01(54.22%)d80.93(45.23%) 0.000000094 - 3.207252235 Hartree
337 RY(19)O18 s(1.65%)p23.75(39.16%)d35.91(59.19%) 0.000000189 - 5.042373078 Hartree
338 RY(20)O18 s(2.04%)p42.33(86.35%)d5.69(11.61%) 0.000000557 - 5.917661905 Hartree
339 RY(21)O18 s(8.11%)p0.12(0.98%)d11.21(90.91%) 0.000000015 - 5.781577341 Hartree
340 RY(22)O18 s(4.64%)p4.04(18.75%)d16.51(76.61%) 0.000000000 - 10.101736924 Hartree
341 RY(1)H19 s(92.03%)p0.09(7.97%) 0.000000049 - 6.657679141 Hartree
342 RY(2)H19 s(60.08%)p0.66(39.92%) 0.001180223 - 1.003657352 Hartree
343 RY(3)H19 s(4.15%)p23.10(95.85%) 0.000535422 - 1.756730599 Hartree
344 RY(4)H19 s(33.43%)p1.99(66.57%) 0.000519683 - 1.713622113 Hartree
345 RY(5)H19 s(10.42%)p8.60(89.58%) 0.000150806 - 2.031710163 Hartree
346 RY(1)H20 s(95.92%)p0.04(4.08%) 0.000007410 - 2.528135462 Hartree
347 RY(2)H20 s(47.79%)p1.09(52.21%) 0.000733917 - 0.711959404 Hartree
348 RY(3)H20 s(4.94%)p19.23(95.06%) 0.000115512 - 2.632936959 Hartree
349 RY(4)H20 s(28.39%)p2.52(71.61%) 0.000083031 - 2.084967397 Hartree
350 RY(5)H20 s(23.04%)p3.34(76.96%) 0.000061749 - 2.017499451 Hartree
351 0.000030302 - 2.189201060 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 700 1.999983227 - -10.259307063 Hartree
2 CR(1)C2 701 1.999985252 - -10.217367926 Hartree
3 CR(1)C3 702 1.999985073 - -10.197520232 Hartree
4 CR(1)C4 703 1.999986036 - -10.191550460 Hartree
5 CR(1)C5 704 1.999986227 - -10.191007182 Hartree
6 CR(1)C6 705 1.999986029 - -10.190683099 Hartree
7 CR(1)C7 706 1.999985313 - -10.195911761 Hartree
8 CR(1)C13 707 1.999984726 - -10.292709712 Hartree
9 CR(1)C16 708 1.999984148 - -10.411064585 Hartree
10 CR(1)O17 709 1.999993430 - -19.263370513 Hartree
11 CR(1)O18 710 1.999993679 - -19.272668472 Hartree
12 LP(1)O17 711 1.981205598 - -0.633640197 Hartree
13 LP(2)O17 712 1.656798457 - -0.401065939 Hartree
14 LP(1)O18 713 1.957762651 - -0.602990743 Hartree
15 LP(2)O18 714 1.710098817 - -0.420858422 Hartree
16 BD(1)C1-C2 715, 716 1.966069167 - -0.598156159 Hartree
17 BD(1)C1-C13 717, 718 1.964907446 - -0.581414905 Hartree
18 BD(1)C1-C16 719, 720 1.971194601 - -0.648421737 Hartree
19 BD(1)C1-H20 721, 722 1.948062459 - -0.528513824 Hartree
20 BD(1)C2-C3 723, 724 1.972551504 - -0.614855785 Hartree
21 BD(1)C2-C7 725, 726 1.973046898 - -0.613599240 Hartree
22 BD(2)C2-C7 727, 728 1.672605355 - -0.274097957 Hartree
23 BD(1)C3-C4 729, 730 1.977614373 - -0.609361405 Hartree
24 BD(2)C3-C4 731, 732 1.659926353 - -0.268774976 Hartree
25 BD(1)C3-H12 733, 734 1.979492960 - -0.501444993 Hartree
26 BD(1)C4-C5 735, 736 1.979757598 - -0.606492286 Hartree
27 BD(1)C4-H11 737, 738 1.980363931 - -0.492379486 Hartree
28 BD(1)C5-C6 739, 740 1.979735493 - -0.607009685 Hartree
29 BD(2)C5-C6 741, 742 1.646466645 - -0.265027854 Hartree
30 BD(1)C5-H10 743, 744 1.980533906 - -0.492075233 Hartree
31 BD(1)C6-C7 745, 746 1.977298684 - -0.607357809 Hartree
32 BD(1)C6-H9 747, 748 1.980224996 - -0.492013734 Hartree
33 BD(1)C7-H8 749, 750 1.979849698 - -0.496986283 Hartree
34 BD(1)C13-H14 751, 752 1.990528427 - -0.553865972 Hartree
35 BD(1)C13-H15 753, 754 1.989520026 - -0.555343665 Hartree
36 BD(1)C13-O17 755, 756 1.970853972 - -0.704838215 Hartree
37 BD(1)C16-O17 757, 758 1.995688035 - -0.950054918 Hartree
38 BD(1)C16-O18 759, 760 1.997025444 - -1.010430588 Hartree
39 BD(1)O18-H19 761, 762 1.976413792 - -0.779449987 Hartree
40 LV(1)C16 761, 762 0.671088051 - -0.221285025 Hartree
41 BD*(1)C1-C2 0.027146276 - 0.386647453 Hartree
42 BD*(1)C1-C13 0.018970076 - 0.267797396 Hartree
43 BD*(1)C1-C16 0.039031748 - 0.302925607 Hartree
44 BD*(1)C1-H20 0.013825709 - 0.354382330 Hartree
45 BD*(1)C2-C3 0.023994424 - 0.549952548 Hartree
46 BD*(1)C2-C7 0.021633293 - 0.554097315 Hartree
47 BD*(2)C2-C7 0.365969454 β 0.010239571 Hartree
48 BD*(1)C3-C4 0.014154539 β 0.560439417 Hartree
49 BD*(2)C3-C4 0.311683431 β 0.014341565 Hartree
50 BD*(1)C3-H12 0.014011049 β 0.421588683 Hartree
51 BD*(1)C4-C5 0.014948161 β 0.560020261 Hartree
52 BD*(1)C4-H11 0.013380839 β 0.428861457 Hartree
53 BD*(1)C5-C6 0.014936769 β 0.562751480 Hartree
54 BD*(2)C5-C6 0.310575402 β 0.017572310 Hartree
55 BD*(1)C5-H10 0.013583218 β 0.431945751 Hartree
56 BD*(1)C6-C7 0.013750228 β 0.560076887 Hartree
57 BD*(1)C6-H9 0.013389038 β 0.429736111 Hartree
58 BD*(1)C7-H8 0.013605184 β 0.424462985 Hartree
59 BD*(1)C13-H14 0.011357136 β 0.358150166 Hartree
60 BD*(1)C13-H15 0.011233050 β 0.354839768 Hartree
61 BD*(1)C13-O17 0.011304032 β 0.101330976 Hartree
62 BD*(1)C16-O17 0.037375489 β 0.365939242 Hartree
63 BD*(1)C16-O18 0.041483634 β 0.382071402 Hartree
64 BD*(1)O18-H19 0.010538900 β 0.307425465 Hartree
65 RY(1)C1 763 0.006443681 β 1.043557808 Hartree
66 RY(2)C1 764 0.001856055 β 1.186141479 Hartree
67 RY(3)C1 765 0.001524119 β 2.342696813 Hartree
68 RY(4)C1 766 0.000877491 β 1.478108803 Hartree
69 RY(5)C1 767 0.000673238 β 1.863112517 Hartree
70 RY(6)C1 768 0.000394743 β 2.547439312 Hartree
71 RY(7)C1 769 0.000318475 β 2.586035534 Hartree
72 RY(8)C1 770 0.000245006 β 3.215546874 Hartree
73 RY(9)C1 771 0.000162422 β 3.370074674 Hartree
74 RY(10)C1 772 0.000141517 β 3.166570884 Hartree
75 RY(11)C1 773 0.000101692 β 1.846080181 Hartree
76 RY(12)C1 774 0.000080838 β 3.818178562 Hartree
77 RY(13)C1 775 0.000054634 β 2.867369424 Hartree
78 RY(14)C1 776 0.000049244 β 2.054557739 Hartree
79 RY(15)C1 777 0.000030676 β 2.502524466 Hartree
80 RY(16)C1 778 0.000012977 β 3.038840401 Hartree
81 RY(17)C1 779 0.000008577 β 3.026306120 Hartree
82 RY(18)C1 780 0.000005182 β 2.647568816 Hartree
83 RY(19)C1 781 0.000003297 β 5.222129767 Hartree
84 RY(20)C1 782 0.000002058 β 5.413175425 Hartree
85 RY(21)C1 783 0.000000852 β 3.912754546 Hartree
86 RY(22)C1 784 0.000000324 β 8.178600959 Hartree
87 RY(1)C2 785 0.006042215 β 1.398987324 Hartree
88 RY(2)C2 786 0.003912283 β 1.434971307 Hartree
89 RY(3)C2 787 0.002509371 β 0.707573187 Hartree
90 RY(4)C2 788 0.000674976 β 2.065885884 Hartree
91 RY(5)C2 789 0.000604805 β 2.342374535 Hartree
92 RY(6)C2 790 0.000443686 β 3.728865772 Hartree
93 RY(7)C2 791 0.000377490 β 3.687137460 Hartree
94 RY(8)C2 792 0.000281113 β 1.881015472 Hartree
95 RY(9)C2 793 0.000239135 β 2.356345492 Hartree
96 RY(10)C2 794 0.000157863 β 2.922163694 Hartree
97 RY(11)C2 795 0.000108369 β 1.902272738 Hartree
98 RY(12)C2 796 0.000069511 β 2.424184149 Hartree
99 RY(13)C2 797 0.000029793 β 2.749685020 Hartree
100 RY(14)C2 798 0.000023569 β 2.334272217 Hartree
101 RY(15)C2 799 0.000019192 β 2.493728402 Hartree
102 RY(16)C2 800 0.000012631 β 2.729288537 Hartree
103 RY(17)C2 801 0.000005829 β 3.079468018 Hartree
104 RY(18)C2 802 0.000005118 β 2.637615359 Hartree
105 RY(19)C2 803 0.000002500 β 4.942320820 Hartree
106 RY(20)C2 804 0.000001786 β 3.361980573 Hartree
107 RY(21)C2 805 0.000000668 β 10.756900708 Hartree
108 RY(22)C2 806 0.000000028 β 3.551799413 Hartree
109 RY(1)C3 807 0.005357946 β 1.339095457 Hartree
110 RY(2)C3 808 0.001763519 β 1.263235378 Hartree
111 RY(3)C3 809 0.001067071 β 0.593473014 Hartree
112 RY(4)C3 810 0.000608753 β 1.908690355 Hartree
113 RY(5)C3 811 0.000472400 β 2.040455703 Hartree
114 RY(6)C3 812 0.000229085 β 3.222076465 Hartree
115 RY(7)C3 813 0.000194344 β 2.445664798 Hartree
116 RY(8)C3 814 0.000150587 β 2.199032384 Hartree
117 RY(9)C3 815 0.000100031 β 1.864915090 Hartree
118 RY(10)C3 816 0.000072254 β 1.945332870 Hartree
119 RY(11)C3 817 0.000040026 β 0.820500120 Hartree
120 RY(12)C3 818 0.000026889 β 1.936311917 Hartree
121 RY(13)C3 819 0.000020339 β 2.227880042 Hartree
122 RY(14)C3 820 0.000010778 β 2.988550906 Hartree
123 RY(15)C3 821 0.000007872 β 2.133529913 Hartree
124 RY(16)C3 822 0.000005844 β 3.414404210 Hartree
125 RY(17)C3 823 0.000002396 β 6.464085707 Hartree
126 RY(18)C3 824 0.000000861 β 8.539123711 Hartree
127 RY(19)C3 825 0.000001620 β 3.082856417 Hartree
128 RY(20)C3 826 0.000000145 β 3.179288103 Hartree
129 RY(21)C3 827 0.000000032 β 3.559138171 Hartree
130 RY(22)C3 828 0.000000348 β 8.726229490 Hartree
131 RY(1)C4 829 0.005925806 β 1.322033699 Hartree
132 RY(2)C4 830 0.001772509 β 1.323994262 Hartree
133 RY(3)C4 831 0.000924170 β 0.468333948 Hartree
134 RY(4)C4 832 0.000512406 β 2.048246726 Hartree
135 RY(5)C4 833 0.000393584 β 2.433780740 Hartree
136 RY(6)C4 834 0.000227799 β 2.786589831 Hartree
137 RY(7)C4 835 0.000098792 β 2.413865399 Hartree
138 RY(8)C4 836 0.000041224 β 1.481739771 Hartree
139 RY(9)C4 837 0.000028063 β 3.617928838 Hartree
140 RY(10)C4 838 0.000017171 β 1.420205410 Hartree
141 RY(11)C4 839 0.000011655 β 2.987008461 Hartree
142 RY(12)C4 840 0.000009364 β 6.122567736 Hartree
143 RY(13)C4 841 0.000005915 β 2.472846236 Hartree
144 RY(14)C4 842 0.000002601 β 2.291845306 Hartree
145 RY(15)C4 843 0.000003239 β 2.739768638 Hartree
146 RY(16)C4 844 0.000003978 β 1.664721383 Hartree
147 RY(17)C4 845 0.000001311 β 8.078585592 Hartree
148 RY(18)C4 846 0.000000081 β 2.405002399 Hartree
149 RY(19)C4 847 0.000000992 β 2.042436434 Hartree
150 RY(20)C4 848 0.000000744 β 4.827129523 Hartree
151 RY(21)C4 849 0.000000003 β 3.194792776 Hartree
152 RY(22)C4 850 0.000000424 β 4.088231737 Hartree
153 RY(1)C5 851 0.005592877 β 1.342351498 Hartree
154 RY(2)C5 852 0.001675237 β 1.348445372 Hartree
155 RY(3)C5 853 0.000831609 β 0.415443836 Hartree
156 RY(4)C5 854 0.000444552 β 1.927686966 Hartree
157 RY(5)C5 855 0.000394082 β 2.501220848 Hartree
158 RY(6)C5 856 0.000293038 β 2.136748694 Hartree
159 RY(7)C5 857 0.000082975 β 2.843150781 Hartree
160 RY(8)C5 858 0.000037745 β 1.582644177 Hartree
161 RY(9)C5 859 0.000028589 β 2.199499691 Hartree
162 RY(10)C5 860 0.000015992 β 2.296123929 Hartree
163 RY(11)C5 861 0.000010260 β 2.643926964 Hartree
164 RY(12)C5 862 0.000005347 β 3.570333938 Hartree
165 RY(13)C5 863 0.000000001 β 3.030970977 Hartree
166 RY(14)C5 864 0.000000113 β 16.557225531 Hartree
167 RY(15)C5 865 0.000000072 β 1.526911486 Hartree
168 RY(16)C5 866 0.000000759 β 1.618862164 Hartree
169 RY(17)C5 867 0.000001708 β 2.484879271 Hartree
170 RY(18)C5 868 0.000002033 β 2.435884508 Hartree
171 RY(19)C5 869 0.000000003 β 3.232621226 Hartree
172 RY(20)C5 870 0.000000547 β 1.972684161 Hartree
173 RY(21)C5 871 0.000000427 β 2.271903575 Hartree
174 RY(22)C5 872 0.000000370 β 3.629402319 Hartree
175 RY(1)C6 873 0.005860831 β 1.337224191 Hartree
176 RY(2)C6 874 0.001732010 β 1.338602139 Hartree
177 RY(3)C6 875 0.000876198 β 0.409859050 Hartree
178 RY(4)C6 876 0.000506926 β 1.928674433 Hartree
179 RY(5)C6 877 0.000389784 β 2.530612468 Hartree
180 RY(6)C6 878 0.000240400 β 2.702989682 Hartree
181 RY(7)C6 879 0.000084965 β 2.486647485 Hartree
182 RY(8)C6 880 0.000039122 β 1.881440648 Hartree
183 RY(9)C6 881 0.000028464 β 2.235210596 Hartree
184 RY(10)C6 882 0.000014496 β 3.714561143 Hartree
185 RY(11)C6 883 0.000009369 β 3.342132884 Hartree
186 RY(12)C6 884 0.000004504 β 3.269625971 Hartree
187 RY(13)C6 885 0.000003392 β 3.989219645 Hartree
188 RY(14)C6 886 0.000002502 β 1.712130485 Hartree
189 RY(15)C6 887 0.000001448 β 1.820384430 Hartree
190 RY(16)C6 888 0.000000163 β 2.465453223 Hartree
191 RY(17)C6 889 0.000001138 β 5.756499663 Hartree
192 RY(18)C6 890 0.000000079 β 2.271862901 Hartree
193 RY(19)C6 891 0.000000002 β 3.279238894 Hartree
194 RY(20)C6 892 0.000000523 β 2.943364953 Hartree
195 RY(21)C6 893 0.000000839 β 2.723675490 Hartree
196 RY(22)C6 894 0.000000214 β 8.368736136 Hartree
197 RY(1)C7 895 0.005647987 β 1.334493101 Hartree
198 RY(2)C7 896 0.001690417 β 1.254718717 Hartree
199 RY(3)C7 897 0.001129080 β 0.649267252 Hartree
200 RY(4)C7 898 0.000551663 β 1.894195676 Hartree
201 RY(5)C7 899 0.000444386 β 2.017748049 Hartree
202 RY(6)C7 900 0.000208649 β 3.278833703 Hartree
203 RY(7)C7 901 0.000164252 β 2.117443130 Hartree
204 RY(8)C7 902 0.000141880 β 2.286198626 Hartree
205 RY(9)C7 903 0.000045598 β 1.768515171 Hartree
206 RY(10)C7 904 0.000021562 β 3.695097784 Hartree
207 RY(11)C7 905 0.000018358 β 1.678356865 Hartree
208 RY(12)C7 906 0.000010978 β 2.506615547 Hartree
209 RY(13)C7 907 0.000009833 β 2.488586402 Hartree
210 RY(14)C7 908 0.000005388 β 6.134369630 Hartree
211 RY(15)C7 909 0.000004589 β 3.214129693 Hartree
212 RY(16)C7 910 0.000002822 β 1.861427238 Hartree
213 RY(17)C7 911 0.000003147 β 3.136007725 Hartree
214 RY(18)C7 912 0.000001757 β 2.052032394 Hartree
215 RY(19)C7 913 0.000002046 β 10.359020256 Hartree
216 RY(20)C7 914 0.000000562 β 3.081799287 Hartree
217 RY(21)C7 915 0.000000186 β 2.304644097 Hartree
218 RY(22)C7 916 0.000000027 β 3.400447853 Hartree
219 RY(1)H8 917 0.000756474 β 0.912092722 Hartree
220 RY(2)H8 918 0.000241279 β 2.599340713 Hartree
221 RY(3)H8 919 0.000133125 β 1.809373656 Hartree
222 RY(4)H8 920 0.000045529 β 2.208093569 Hartree
223 RY(5)H8 921 0.000021759 β 2.212495710 Hartree
224 RY(1)H9 922 0.001000914 β 0.933304609 Hartree
225 RY(2)H9 923 0.000173346 β 2.463861972 Hartree
226 RY(3)H9 924 0.000115335 β 1.799387189 Hartree
227 RY(4)H9 925 0.000041067 β 2.194175477 Hartree
228 RY(5)H9 926 0.000020484 β 2.262526759 Hartree
229 RY(1)H10 927 0.000784223 β 1.070304972 Hartree
230 RY(2)H10 928 0.000154124 β 2.347462231 Hartree
231 RY(3)H10 929 0.000111016 β 1.798256042 Hartree
232 RY(4)H10 930 0.000039586 β 2.193769335 Hartree
233 RY(5)H10 931 0.000020120 β 2.244646432 Hartree
234 RY(1)H11 932 0.001012092 β 0.946718891 Hartree
235 RY(2)H11 933 0.000172362 β 2.467331491 Hartree
236 RY(3)H11 934 0.000116510 β 1.799096488 Hartree
237 RY(4)H11 935 0.000042155 β 2.195035485 Hartree
238 RY(5)H11 936 0.000021229 β 2.255874822 Hartree
239 RY(1)H12 937 0.000937606 β 0.845446000 Hartree
240 RY(2)H12 938 0.000274157 β 2.690331200 Hartree
241 RY(3)H12 939 0.000147005 β 1.815128969 Hartree
242 RY(4)H12 940 0.000047418 β 2.222196395 Hartree
243 RY(5)H12 941 0.000022460 β 2.234079696 Hartree
244 RY(1)C13 942 0.002553804 β 0.898740845 Hartree
245 RY(2)C13 943 0.001705387 β 0.930402569 Hartree
246 RY(3)C13 944 0.001123879 β 1.600884087 Hartree
247 RY(4)C13 945 0.000929327 β 1.617565445 Hartree
248 RY(5)C13 946 0.000598405 β 2.701943977 Hartree
249 RY(6)C13 947 0.000238248 β 1.364563912 Hartree
250 RY(7)C13 948 0.000141280 β 1.217878769 Hartree
251 RY(8)C13 949 0.000084933 β 2.507351239 Hartree
252 RY(9)C13 950 0.000047966 β 4.353712648 Hartree
253 RY(10)C13 951 0.000036780 β 1.793306275 Hartree
254 RY(11)C13 952 0.000014777 β 3.515447946 Hartree
255 RY(12)C13 953 0.000013678 β 2.010271121 Hartree
256 RY(13)C13 954 0.000009993 β 1.753875386 Hartree
257 RY(14)C13 955 0.000007006 β 4.235593179 Hartree
258 RY(15)C13 956 0.000003222 β 1.913139057 Hartree
259 RY(16)C13 957 0.000001128 β 8.084680499 Hartree
260 RY(17)C13 958 0.000000156 β 3.449798040 Hartree
261 RY(18)C13 959 0.000000259 β 4.577317577 Hartree
262 RY(19)C13 960 0.000000642 β 3.005839729 Hartree
263 RY(20)C13 961 0.000001499 β 2.275160524 Hartree
264 RY(21)C13 962 0.000002036 β 2.299812169 Hartree
265 RY(22)C13 963 0.000000096 β 4.796861148 Hartree
266 RY(1)H14 964 0.000679309 β 0.511928308 Hartree
267 RY(2)H14 965 0.000098678 β 2.472406501 Hartree
268 RY(3)H14 966 0.000059584 β 1.995183820 Hartree
269 RY(4)H14 967 0.000029187 β 2.085129732 Hartree
270 RY(5)H14 968 0.000013733 β 2.186830301 Hartree
271 RY(1)H15 969 0.000826769 β 0.519098159 Hartree
272 RY(2)H15 970 0.000109150 β 2.587572094 Hartree
273 RY(3)H15 971 0.000066994 β 1.961784686 Hartree
274 RY(4)H15 972 0.000043820 β 2.036312035 Hartree
275 RY(5)H15 973 0.000017487 β 2.160232383 Hartree
276 RY(1)C16 974 0.010305523 β 1.176028505 Hartree
277 RY(2)C16 975 0.005994183 β 1.477168395 Hartree
278 RY(3)C16 976 0.002647124 β 2.061008980 Hartree
279 RY(4)C16 977 0.002333708 β 2.401831956 Hartree
280 RY(5)C16 978 0.001804987 β 2.416343751 Hartree
281 RY(6)C16 979 0.001305021 β 1.117706558 Hartree
282 RY(7)C16 980 0.000545134 β 2.311336079 Hartree
283 RY(8)C16 981 0.000332150 β 1.518274482 Hartree
284 RY(9)C16 982 0.000133153 β 5.322205616 Hartree
285 RY(10)C16 983 0.000082188 β 1.957685074 Hartree
286 RY(11)C16 984 0.000055823 β 3.369474462 Hartree
287 RY(12)C16 985 0.000028988 β 2.004424582 Hartree
288 RY(13)C16 986 0.000017115 β 1.740106519 Hartree
289 RY(14)C16 987 0.000009128 β 2.794610088 Hartree
290 RY(15)C16 988 0.000006089 β 6.021900744 Hartree
291 RY(16)C16 989 0.000003746 β 3.107679945 Hartree
292 RY(17)C16 990 0.000003087 β 2.889378530 Hartree
293 RY(18)C16 991 0.000000544 β 2.275915334 Hartree
294 RY(19)C16 992 0.000000135 β 2.347100307 Hartree
295 RY(20)C16 993 0.000000895 β 3.034685085 Hartree
296 RY(21)C16 994 0.000001664 β 2.629121479 Hartree
297 RY(22)C16 995 0.000000436 β 1.836365850 Hartree
298 RY(1)O17 996 0.002640389 β 0.593289181 Hartree
299 RY(2)O17 997 0.000853540 β 1.252080065 Hartree
300 RY(3)O17 998 0.000692256 β 1.489886706 Hartree
301 RY(4)O17 999 0.000462414 β 1.483475795 Hartree
302 RY(5)O17 1000 0.000303402 β 0.891841810 Hartree
303 RY(6)O17 1001 0.000222889 β 1.220457075 Hartree
304 RY(7)O17 1002 0.000084181 β 2.365609796 Hartree
305 RY(8)O17 1003 0.000070805 β 2.743072904 Hartree
306 RY(9)O17 1004 0.000037072 β 2.165475574 Hartree
307 RY(10)O17 1005 0.000020368 β 2.021140529 Hartree
308 RY(11)O17 1006 0.000007629 β 2.544639503 Hartree
309 RY(12)O17 1007 0.000004320 β 2.698218350 Hartree
310 RY(13)O17 1008 0.000002663 β 3.569172623 Hartree
311 RY(14)O17 1009 0.000001078 β 6.883509422 Hartree
312 RY(15)O17 1010 0.000000402 β 4.586614280 Hartree
313 RY(16)O17 1011 0.000001250 β 4.034704418 Hartree
314 RY(17)O17 1012 0.000000023 β 7.034352112 Hartree
315 RY(18)O17 1013 0.000000195 β 6.024282137 Hartree
316 RY(19)O17 1014 0.000000028 β 7.132255567 Hartree
317 RY(20)O17 1015 0.000000048 β 6.085174707 Hartree
318 RY(21)O17 1016 0.000000136 β 7.435027037 Hartree
319 RY(22)O17 1017 0.000000004 β 42.479746280 Hartree
320 RY(1)O18 1018 0.001824408 β 0.828322429 Hartree
321 RY(2)O18 1019 0.000705852 β 0.812039752 Hartree
322 RY(3)O18 1020 0.000313399 β 1.306604663 Hartree
323 RY(4)O18 1021 0.000182629 β 1.239154776 Hartree
324 RY(5)O18 1022 0.000116676 β 2.339612229 Hartree
325 RY(6)O18 1023 0.000049969 β 1.474363527 Hartree
326 RY(7)O18 1024 0.000029909 β 1.367922372 Hartree
327 RY(8)O18 1025 0.000026650 β 0.986649083 Hartree
328 RY(9)O18 1026 0.000022143 β 1.493254143 Hartree
329 RY(10)O18 1027 0.000008192 β 3.217661807 Hartree
330 RY(11)O18 1028 0.000004778 β 2.168083150 Hartree
331 RY(12)O18 1029 0.000003248 β 2.616079619 Hartree
332 RY(13)O18 1030 0.000001953 β 4.959940075 Hartree
333 RY(14)O18 1031 0.000000301 β 5.487965622 Hartree
334 RY(15)O18 1032 0.000000003 β 31.259442953 Hartree
335 RY(16)O18 1033 0.000000006 β 18.401480696 Hartree
336 RY(17)O18 1034 0.000000094 β 3.207252235 Hartree
337 RY(18)O18 1035 0.000000189 β 5.042373078 Hartree
338 RY(19)O18 1036 0.000000557 β 5.917661905 Hartree
339 RY(20)O18 1037 0.000000015 β 5.781577341 Hartree
340 RY(21)O18 1038 0.000000000 β 10.101736924 Hartree
341 RY(22)O18 1039 0.000000049 β 6.657679141 Hartree
342 RY(1)H19 1040 0.001180223 β 1.003657352 Hartree
343 RY(2)H19 1041 0.000535422 β 1.756730599 Hartree
344 RY(3)H19 1042 0.000519683 β 1.713622113 Hartree
345 RY(4)H19 1043 0.000150806 β 2.031710163 Hartree
346 RY(5)H19 1044 0.000007410 β 2.528135462 Hartree
347 RY(1)H20 1045 0.000733917 β 0.711959404 Hartree
348 RY(2)H20 1046 0.000115512 β 2.632936959 Hartree
349 RY(3)H20 1047 0.000083031 β 2.084967397 Hartree
350 RY(4)H20 1048 0.000061749 β 2.017499451 Hartree
351 RY(5)H20 1049 0.000030302 β 2.189201060 Hartree

Quote

TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING