WebMO Job Summary

556670: C9H9O2(+1) O-protonated atropic acid anti B3LYP/6-311+G(2d,p), Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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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 -498.784554874 Hartree
Dipole Moment 6.1652 Debye
Server batch (569733)
CPU time 7219.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.4687185 0.08234758528
b 0.7134892 0.02379943794
c 0.6279360 0.02094569037

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.26059 Ha
2 - 2 - -19.2565 Ha
3 - 2 - -10.41092 Ha
4 - 2 - -10.25032 Ha
5 - 2 - -10.23972 Ha
6 - 2 - -10.21976 Ha
7 - 2 - -10.20238 Ha
8 - 2 - -10.19989 Ha
9 - 2 - -10.19532 Ha
10 - 2 - -10.19466 Ha
11 - 2 - -10.19409 Ha
12 - 2 - -1.22665 Ha
13 - 2 - -1.1449 Ha
14 - 2 - -0.90222 Ha
15 - 2 - -0.86216 Ha
16 - 2 - -0.77671 Ha
17 - 2 - -0.77403 Ha
18 - 2 - -0.74881 Ha
19 - 2 - -0.69385 Ha
20 - 2 - -0.67532 Ha
21 - 2 - -0.63361 Ha
22 - 2 - -0.62087 Ha
23 - 2 - -0.56528 Ha
24 - 2 - -0.54873 Ha
25 - 2 - -0.53682 Ha
26 - 2 - -0.50353 Ha
27 - 2 - -0.48634 Ha
28 - 2 - -0.48357 Ha
29 - 2 - -0.47299 Ha
30 - 2 - -0.45727 Ha
31 - 2 - -0.44614 Ha
32 - 2 - -0.43172 Ha
33 - 2 - -0.42838 Ha
34 - 2 - -0.39877 Ha
35 - 2 - -0.37495 Ha
36 - 2 - -0.37308 Ha
37 - 2 - -0.3412 Ha
38 - 2 - -0.28253 Ha
39 - 2 - -0.28082 Ha
40 - 0 - -0.13249 Ha
41 - 0 - -0.04982 Ha
42 - 0 - -0.04002 Ha
43 - 0 - -0.01574 Ha
44 - 0 - 0.00397 Ha
45 - 0 - 0.01024 Ha
46 - 0 - 0.01789 Ha
47 - 0 - 0.02244 Ha
48 - 0 - 0.02629 Ha
49 - 0 - 0.03789 Ha
50 - 0 - 0.04146 Ha
51 - 0 - 0.04781 Ha
52 - 0 - 0.05716 Ha
53 - 0 - 0.06335 Ha
54 - 0 - 0.07073 Ha
55 - 0 - 0.07703 Ha
56 - 0 - 0.0871 Ha
57 - 0 - 0.09209 Ha
58 - 0 - 0.1008 Ha
59 - 0 - 0.10358 Ha
60 - 0 - 0.11039 Ha
61 - 0 - 0.11602 Ha
62 - 0 - 0.11939 Ha
63 - 0 - 0.12087 Ha
64 - 0 - 0.12867 Ha
65 - 0 - 0.13215 Ha
66 - 0 - 0.1402 Ha
67 - 0 - 0.1486 Ha
68 - 0 - 0.15421 Ha
69 - 0 - 0.15865 Ha
70 - 0 - 0.16317 Ha
71 - 0 - 0.16775 Ha
72 - 0 - 0.17141 Ha
73 - 0 - 0.18088 Ha
74 - 0 - 0.18402 Ha
75 - 0 - 0.19046 Ha
76 - 0 - 0.19393 Ha
77 - 0 - 0.20016 Ha
78 - 0 - 0.20133 Ha
79 - 0 - 0.20519 Ha
80 - 0 - 0.20666 Ha
81 - 0 - 0.2163 Ha
82 - 0 - 0.2211 Ha
83 - 0 - 0.22589 Ha
84 - 0 - 0.23011 Ha
85 - 0 - 0.23293 Ha
86 - 0 - 0.23582 Ha
87 - 0 - 0.24334 Ha
88 - 0 - 0.24546 Ha
89 - 0 - 0.25388 Ha
90 - 0 - 0.26086 Ha
91 - 0 - 0.26726 Ha
92 - 0 - 0.26973 Ha
93 - 0 - 0.28255 Ha
94 - 0 - 0.29082 Ha
95 - 0 - 0.29823 Ha
96 - 0 - 0.30253 Ha
97 - 0 - 0.3035 Ha
98 - 0 - 0.31649 Ha
99 - 0 - 0.31971 Ha
100 - 0 - 0.32715 Ha
101 - 0 - 0.33047 Ha
102 - 0 - 0.338 Ha
103 - 0 - 0.36448 Ha
104 - 0 - 0.37162 Ha
105 - 0 - 0.39582 Ha
106 - 0 - 0.4247 Ha
107 - 0 - 0.43774 Ha
108 - 0 - 0.47501 Ha
109 - 0 - 0.47729 Ha
110 - 0 - 0.48363 Ha
111 - 0 - 0.4952 Ha
112 - 0 - 0.49779 Ha
113 - 0 - 0.50505 Ha
114 - 0 - 0.51505 Ha
115 - 0 - 0.51877 Ha
116 - 0 - 0.52351 Ha
117 - 0 - 0.52749 Ha
118 - 0 - 0.52829 Ha
119 - 0 - 0.5361 Ha
120 - 0 - 0.5468 Ha
121 - 0 - 0.55026 Ha
122 - 0 - 0.55891 Ha
123 - 0 - 0.57747 Ha
124 - 0 - 0.59656 Ha
125 - 0 - 0.60653 Ha
126 - 0 - 0.61578 Ha
127 - 0 - 0.61849 Ha
128 - 0 - 0.62198 Ha
129 - 0 - 0.62799 Ha
130 - 0 - 0.63505 Ha
131 - 0 - 0.63724 Ha
132 - 0 - 0.64521 Ha
133 - 0 - 0.64879 Ha
134 - 0 - 0.66031 Ha
135 - 0 - 0.67449 Ha
136 - 0 - 0.68062 Ha
137 - 0 - 0.68568 Ha
138 - 0 - 0.70009 Ha
139 - 0 - 0.71406 Ha
140 - 0 - 0.72502 Ha
141 - 0 - 0.73237 Ha
142 - 0 - 0.74704 Ha
143 - 0 - 0.75754 Ha
144 - 0 - 0.7638 Ha
145 - 0 - 0.76782 Ha
146 - 0 - 0.78396 Ha
147 - 0 - 0.79592 Ha
148 - 0 - 0.79944 Ha
149 - 0 - 0.80966 Ha
150 - 0 - 0.81235 Ha
151 - 0 - 0.81427 Ha
152 - 0 - 0.83093 Ha
153 - 0 - 0.83667 Ha
154 - 0 - 0.84598 Ha
155 - 0 - 0.85723 Ha
156 - 0 - 0.86515 Ha
157 - 0 - 0.88975 Ha
158 - 0 - 0.90043 Ha
159 - 0 - 0.91968 Ha
160 - 0 - 0.92721 Ha
161 - 0 - 0.96084 Ha
162 - 0 - 0.97713 Ha
163 - 0 - 0.99331 Ha
164 - 0 - 1.00347 Ha
165 - 0 - 1.02291 Ha
166 - 0 - 1.03124 Ha
167 - 0 - 1.04202 Ha
168 - 0 - 1.06917 Ha
169 - 0 - 1.08396 Ha
170 - 0 - 1.09512 Ha
171 - 0 - 1.12424 Ha
172 - 0 - 1.14141 Ha
173 - 0 - 1.15185 Ha
174 - 0 - 1.16024 Ha
175 - 0 - 1.18196 Ha
176 - 0 - 1.19426 Ha
177 - 0 - 1.20014 Ha
178 - 0 - 1.20882 Ha
179 - 0 - 1.23829 Ha
180 - 0 - 1.25807 Ha
181 - 0 - 1.27705 Ha
182 - 0 - 1.29414 Ha
183 - 0 - 1.30674 Ha
184 - 0 - 1.3177 Ha
185 - 0 - 1.32037 Ha
186 - 0 - 1.33303 Ha
187 - 0 - 1.34187 Ha
188 - 0 - 1.35168 Ha
189 - 0 - 1.3659 Ha
190 - 0 - 1.39322 Ha
191 - 0 - 1.41946 Ha
192 - 0 - 1.42918 Ha
193 - 0 - 1.45544 Ha
194 - 0 - 1.46155 Ha
195 - 0 - 1.47158 Ha
196 - 0 - 1.4864 Ha
197 - 0 - 1.51796 Ha
198 - 0 - 1.53865 Ha
199 - 0 - 1.54635 Ha
200 - 0 - 1.55478 Ha
201 - 0 - 1.5914 Ha
202 - 0 - 1.60316 Ha
203 - 0 - 1.62964 Ha
204 - 0 - 1.64542 Ha
205 - 0 - 1.65725 Ha
206 - 0 - 1.68117 Ha
207 - 0 - 1.69951 Ha
208 - 0 - 1.71032 Ha
209 - 0 - 1.73186 Ha
210 - 0 - 1.75112 Ha
211 - 0 - 1.76892 Ha
212 - 0 - 1.79359 Ha
213 - 0 - 1.80497 Ha
214 - 0 - 1.89125 Ha
215 - 0 - 1.89813 Ha
216 - 0 - 1.93255 Ha
217 - 0 - 1.94494 Ha
218 - 0 - 1.95142 Ha
219 - 0 - 1.98918 Ha
220 - 0 - 2.02252 Ha
221 - 0 - 2.07294 Ha
222 - 0 - 2.09328 Ha
223 - 0 - 2.12883 Ha
224 - 0 - 2.17367 Ha
225 - 0 - 2.19616 Ha
226 - 0 - 2.20904 Ha
227 - 0 - 2.22485 Ha
228 - 0 - 2.23601 Ha
229 - 0 - 2.32196 Ha
230 - 0 - 2.33206 Ha
231 - 0 - 2.35766 Ha
232 - 0 - 2.40111 Ha
233 - 0 - 2.42355 Ha
234 - 0 - 2.46544 Ha
235 - 0 - 2.48883 Ha
236 - 0 - 2.55469 Ha
237 - 0 - 2.57339 Ha
238 - 0 - 2.59398 Ha
239 - 0 - 2.63063 Ha
240 - 0 - 2.64712 Ha
241 - 0 - 2.66275 Ha
242 - 0 - 2.68151 Ha
243 - 0 - 2.72432 Ha
244 - 0 - 2.73669 Ha
245 - 0 - 2.75531 Ha
246 - 0 - 2.76256 Ha
247 - 0 - 2.77961 Ha
248 - 0 - 2.79698 Ha
249 - 0 - 2.81712 Ha
250 - 0 - 2.8271 Ha
251 - 0 - 2.82935 Ha
252 - 0 - 2.83269 Ha
253 - 0 - 2.86348 Ha
254 - 0 - 2.8801 Ha
255 - 0 - 2.89155 Ha
256 - 0 - 2.93486 Ha
257 - 0 - 2.9623 Ha
258 - 0 - 2.98748 Ha
259 - 0 - 3.02393 Ha
260 - 0 - 3.0623 Ha
261 - 0 - 3.06513 Ha
262 - 0 - 3.09139 Ha
263 - 0 - 3.09961 Ha
264 - 0 - 3.1421 Ha
265 - 0 - 3.16698 Ha
266 - 0 - 3.17356 Ha
267 - 0 - 3.20631 Ha
268 - 0 - 3.20768 Ha
269 - 0 - 3.21466 Ha
270 - 0 - 3.23901 Ha
271 - 0 - 3.25603 Ha
272 - 0 - 3.27817 Ha
273 - 0 - 3.28379 Ha
274 - 0 - 3.29748 Ha
275 - 0 - 3.3076 Ha
276 - 0 - 3.32655 Ha
277 - 0 - 3.34665 Ha
278 - 0 - 3.36334 Ha
279 - 0 - 3.38875 Ha
280 - 0 - 3.39396 Ha
281 - 0 - 3.41276 Ha
282 - 0 - 3.4357 Ha
283 - 0 - 3.45529 Ha
284 - 0 - 3.47118 Ha
285 - 0 - 3.50146 Ha
286 - 0 - 3.51591 Ha
287 - 0 - 3.52338 Ha
288 - 0 - 3.53619 Ha
289 - 0 - 3.56883 Ha
290 - 0 - 3.57601 Ha
291 - 0 - 3.58526 Ha
292 - 0 - 3.60462 Ha
293 - 0 - 3.61429 Ha
294 - 0 - 3.62612 Ha
295 - 0 - 3.63995 Ha
296 - 0 - 3.65648 Ha
297 - 0 - 3.6748 Ha
298 - 0 - 3.70185 Ha
299 - 0 - 3.73211 Ha
300 - 0 - 3.741 Ha
301 - 0 - 3.74374 Ha
302 - 0 - 3.7552 Ha
303 - 0 - 3.80333 Ha
304 - 0 - 3.82903 Ha
305 - 0 - 3.8428 Ha
306 - 0 - 3.86927 Ha
307 - 0 - 3.87922 Ha
308 - 0 - 3.9072 Ha
309 - 0 - 3.93001 Ha
310 - 0 - 3.94822 Ha
311 - 0 - 3.97554 Ha
312 - 0 - 3.9912 Ha
313 - 0 - 4.03216 Ha
314 - 0 - 4.10153 Ha
315 - 0 - 4.13781 Ha
316 - 0 - 4.15762 Ha
317 - 0 - 4.26596 Ha
318 - 0 - 4.51584 Ha
319 - 0 - 4.55834 Ha
320 - 0 - 4.64204 Ha
321 - 0 - 4.77569 Ha
322 - 0 - 4.8029 Ha
323 - 0 - 4.91037 Ha
324 - 0 - 4.93983 Ha
325 - 0 - 4.96012 Ha
326 - 0 - 5.275 Ha
327 - 0 - 5.40671 Ha
328 - 0 - 5.43761 Ha
329 - 0 - 5.83167 Ha
330 - 0 - 6.11131 Ha
331 - 0 - 6.69823 Ha
332 - 0 - 6.73558 Ha
333 - 0 - 6.91377 Ha
334 - 0 - 6.94118 Ha
335 - 0 - 6.94902 Ha
336 - 0 - 6.96552 Ha
337 - 0 - 7.10366 Ha
338 - 0 - 7.19362 Ha
339 - 0 - 7.25316 Ha
340 - 0 - 7.3705 Ha
341 - 0 - 23.67021 Ha
342 - 0 - 23.83119 Ha
343 - 0 - 23.92585 Ha
344 - 0 - 23.98332 Ha
345 - 0 - 24.0148 Ha
346 - 0 - 24.05736 Ha
347 - 0 - 24.08271 Ha
348 - 0 - 24.10521 Ha
349 - 0 - 24.23115 Ha
350 - 0 - 49.83413 Ha
351 - 0 - 49.93529 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.18994  
2 C -0.18353  
3 C -0.18931  
4 C -0.21222  
5 C -0.11410  
6 C -0.17555  
7 H 0.22717  
8 C -0.18756  
9 C -0.13252  
10 H 0.22569  
11 H 0.22465  
12 C 0.89524  
13 O -0.58983  
14 H 0.54509  
15 O -0.59123  
16 H 0.54864  
17 H 0.22895  
18 H 0.22444  
19 H 0.22234  
20 H 0.22358  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999985989 - -10.194179105 Hartree
2 C1 Val(2s) 0.960155215 - -0.108310170 Hartree
3 C1 Ryd(3s) 0.001121007 - 1.069216109 Hartree
4 C1 Ryd(4s) 0.000008998 - 3.499269834 Hartree
5 C1 Ryd(5s) 0.000003316 - 18.596757606 Hartree
6 C1 Val(2p) 1.092949649 - -0.040955685 Hartree
7 C1 Ryd(4p) 0.004508124 - 0.940635667 Hartree
8 C1 Ryd(3p) 0.000243424 - 0.854085942 Hartree
9 C1 Ryd(5p) 0.000094565 - 3.302664141 Hartree
10 C1 Val(2p) 1.072979206 - -0.072241867 Hartree
11 C1 Ryd(4p) 0.003847027 - 0.869272808 Hartree
12 C1 Ryd(3p) 0.000199360 - 0.528710246 Hartree
13 C1 Ryd(5p) 0.000052954 - 3.131356469 Hartree
14 C1 Val(2p) 1.046122840 - -0.099417910 Hartree
15 C1 Ryd(4p) 0.002987923 - 0.779061568 Hartree
16 C1 Ryd(3p) 0.000257675 - 0.410976270 Hartree
17 C1 Ryd(5p) 0.000020854 - 2.960817544 Hartree
18 C1 Ryd(3d) 0.000594929 - 2.303626502 Hartree
19 C1 Ryd(4d) 0.000335954 - 3.372359924 Hartree
20 C1 Ryd(3d) 0.000481776 - 1.879295426 Hartree
21 C1 Ryd(4d) 0.000182914 - 3.141468033 Hartree
22 C1 Ryd(3d) 0.000977084 - 2.002323893 Hartree
23 C1 Ryd(4d) 0.000120409 - 3.258575020 Hartree
24 C1 Ryd(3d) 0.000837191 - 2.177936575 Hartree
25 C1 Ryd(4d) 0.000152231 - 3.366989618 Hartree
26 C1 Ryd(3d) 0.000643769 - 1.829920035 Hartree
27 C1 Ryd(4d) 0.000073091 - 2.985740008 Hartree
28 C2 Cor(1s) 1.999986203 - -10.194508292 Hartree
29 C2 Val(2s) 0.963322666 - -0.109323937 Hartree
30 C2 Ryd(3s) 0.001048980 - 1.093905891 Hartree
31 C2 Ryd(4s) 0.000012242 - 2.273796463 Hartree
32 C2 Ryd(5s) 0.000002968 - 20.631692751 Hartree
33 C2 Val(2p) 1.172021295 - -0.061319975 Hartree
34 C2 Ryd(4p) 0.006170365 - 1.215532182 Hartree
35 C2 Ryd(3p) 0.000190642 - 0.380973229 Hartree
36 C2 Ryd(5p) 0.000041049 - 3.572508578 Hartree
37 C2 Val(2p) 1.030869793 - -0.061153797 Hartree
38 C2 Ryd(4p) 0.002946160 - 0.719640111 Hartree
39 C2 Ryd(3p) 0.000312981 - 0.640269340 Hartree
40 C2 Ryd(5p) 0.000079078 - 3.088331401 Hartree
41 C2 Val(2p) 0.999699615 - -0.088541839 Hartree
42 C2 Ryd(4p) 0.002015006 - 0.622971332 Hartree
43 C2 Ryd(3p) 0.000322265 - 0.529439290 Hartree
44 C2 Ryd(5p) 0.000046634 - 2.904476936 Hartree
45 C2 Ryd(3d) 0.000791438 - 2.088765972 Hartree
46 C2 Ryd(4d) 0.000154431 - 3.303421460 Hartree
47 C2 Ryd(3d) 0.000706664 - 1.895434963 Hartree
48 C2 Ryd(4d) 0.000084960 - 3.090739682 Hartree
49 C2 Ryd(3d) 0.001067223 - 2.380009663 Hartree
50 C2 Ryd(4d) 0.000199996 - 3.316300699 Hartree
51 C2 Ryd(3d) 0.000575449 - 2.125925481 Hartree
52 C2 Ryd(4d) 0.000307599 - 3.340904668 Hartree
53 C2 Ryd(3d) 0.000457803 - 1.723339034 Hartree
54 C2 Ryd(4d) 0.000098981 - 2.989605575 Hartree
55 C3 Cor(1s) 1.999985960 - -10.195099829 Hartree
56 C3 Val(2s) 0.958962790 - -0.108546107 Hartree
57 C3 Ryd(3s) 0.001189053 - 1.170146282 Hartree
58 C3 Ryd(4s) 0.000015380 - 3.615773010 Hartree
59 C3 Ryd(5s) 0.000005164 - 17.582133737 Hartree
60 C3 Val(2p) 1.068520012 - -0.036167574 Hartree
61 C3 Ryd(4p) 0.004036046 - 0.845322132 Hartree
62 C3 Ryd(3p) 0.000230964 - 0.971687627 Hartree
63 C3 Ryd(5p) 0.000103266 - 3.215001228 Hartree
64 C3 Val(2p) 1.105943358 - -0.082190695 Hartree
65 C3 Ryd(4p) 0.004692634 - 0.985662547 Hartree
66 C3 Ryd(3p) 0.000224144 - 0.454954329 Hartree
67 C3 Ryd(5p) 0.000033657 - 3.207778942 Hartree
68 C3 Val(2p) 1.037637796 - -0.097040550 Hartree
69 C3 Ryd(4p) 0.003025876 - 0.742274058 Hartree
70 C3 Ryd(3p) 0.000264240 - 0.471867532 Hartree
71 C3 Ryd(5p) 0.000026858 - 2.945756674 Hartree
72 C3 Ryd(3d) 0.000646016 - 2.096321447 Hartree
73 C3 Ryd(4d) 0.000212850 - 3.334878918 Hartree
74 C3 Ryd(3d) 0.000531993 - 2.046120186 Hartree
75 C3 Ryd(4d) 0.000203482 - 3.175801648 Hartree
76 C3 Ryd(3d) 0.000960940 - 1.958949517 Hartree
77 C3 Ryd(4d) 0.000142556 - 3.241878381 Hartree
78 C3 Ryd(3d) 0.000763706 - 2.297144777 Hartree
79 C3 Ryd(4d) 0.000265785 - 3.381756226 Hartree
80 C3 Ryd(3d) 0.000617040 - 1.789429024 Hartree
81 C3 Ryd(4d) 0.000066193 - 2.978481211 Hartree
82 C4 Cor(1s) 1.999985350 - -10.202267354 Hartree
83 C4 Val(2s) 0.952120675 - -0.110179416 Hartree
84 C4 Ryd(3s) 0.001398884 - 1.080780544 Hartree
85 C4 Ryd(4s) 0.000087459 - 5.933738390 Hartree
86 C4 Ryd(5s) 0.000006577 - 17.514025335 Hartree
87 C4 Val(2p) 1.112057164 - -0.058145627 Hartree
88 C4 Ryd(3p) 0.004040021 - 1.013691922 Hartree
89 C4 Ryd(4p) 0.000207173 - 1.081624667 Hartree
90 C4 Ryd(5p) 0.000092265 - 3.415594628 Hartree
91 C4 Val(2p) 1.072754768 - -0.081159508 Hartree
92 C4 Ryd(3p) 0.003505981 - 0.775685482 Hartree
93 C4 Ryd(4p) 0.000325501 - 0.967431544 Hartree
94 C4 Ryd(5p) 0.000043752 - 3.106877921 Hartree
95 C4 Val(2p) 1.057638192 - -0.107840000 Hartree
96 C4 Ryd(3p) 0.002861259 - 0.763277853 Hartree
97 C4 Ryd(4p) 0.000319701 - 0.583453587 Hartree
98 C4 Ryd(5p) 0.000020625 - 3.037431904 Hartree
99 C4 Ryd(3d) 0.000652753 - 2.148261108 Hartree
100 C4 Ryd(4d) 0.000367729 - 3.456341840 Hartree
101 C4 Ryd(3d) 0.000614292 - 1.774746762 Hartree
102 C4 Ryd(4d) 0.000220237 - 3.267814040 Hartree
103 C4 Ryd(3d) 0.001049848 - 1.924867965 Hartree
104 C4 Ryd(4d) 0.000141829 - 3.376796516 Hartree
105 C4 Ryd(3d) 0.000800773 - 2.118674539 Hartree
106 C4 Ryd(4d) 0.000150890 - 3.466806927 Hartree
107 C4 Ryd(3d) 0.000690995 - 1.762299502 Hartree
108 C4 Ryd(4d) 0.000064777 - 3.123108395 Hartree
109 C5 Cor(1s) 1.999984359 - -10.219632434 Hartree
110 C5 Val(2s) 0.879931484 - -0.088174108 Hartree
111 C5 Ryd(3s) 0.001209882 - 2.433074251 Hartree
112 C5 Ryd(4s) 0.000224914 - 6.955394078 Hartree
113 C5 Ryd(5s) 0.000016524 - 10.392347880 Hartree
114 C5 Val(2p) 1.040943759 - -0.054993023 Hartree
115 C5 Ryd(3p) 0.005600824 - 1.111776522 Hartree
116 C5 Ryd(4p) 0.000370076 - 2.535378785 Hartree
117 C5 Ryd(5p) 0.000057165 - 3.577434371 Hartree
118 C5 Val(2p) 1.092342523 - -0.089143088 Hartree
119 C5 Ryd(3p) 0.004772290 - 0.838138939 Hartree
120 C5 Ryd(4p) 0.000262618 - 1.537933622 Hartree
121 C5 Ryd(5p) 0.000095726 - 2.941345311 Hartree
122 C5 Val(2p) 1.080129210 - -0.111243364 Hartree
123 C5 Ryd(3p) 0.002865919 - 0.646263547 Hartree
124 C5 Ryd(4p) 0.000225155 - 1.175394556 Hartree
125 C5 Ryd(5p) 0.000072568 - 2.642077553 Hartree
126 C5 Ryd(3d) 0.000424326 - 2.201818404 Hartree
127 C5 Ryd(4d) 0.000531387 - 3.651166990 Hartree
128 C5 Ryd(3d) 0.000493161 - 1.887735773 Hartree
129 C5 Ryd(4d) 0.000245355 - 3.409553446 Hartree
130 C5 Ryd(3d) 0.000930325 - 2.397349240 Hartree
131 C5 Ryd(4d) 0.000327650 - 3.408662141 Hartree
132 C5 Ryd(3d) 0.000678177 - 2.107729242 Hartree
133 C5 Ryd(4d) 0.000483097 - 3.600130329 Hartree
134 C5 Ryd(3d) 0.000723674 - 1.691668067 Hartree
135 C5 Ryd(4d) 0.000161047 - 3.257967885 Hartree
136 C6 Cor(1s) 1.999985382 - -10.199771828 Hartree
137 C6 Val(2s) 0.950039849 - -0.103605137 Hartree
138 C6 Ryd(3s) 0.001287282 - 1.287106147 Hartree
139 C6 Ryd(5s) 0.000048999 - 12.031747584 Hartree
140 C6 Ryd(4s) 0.000025519 - 7.536266064 Hartree
141 C6 Val(2p) 1.076924105 - -0.042483106 Hartree
142 C6 Ryd(3p) 0.003647813 - 0.931533528 Hartree
143 C6 Ryd(4p) 0.000207695 - 1.269846229 Hartree
144 C6 Ryd(5p) 0.000099947 - 3.187604044 Hartree
145 C6 Val(2p) 1.099720271 - -0.086015525 Hartree
146 C6 Ryd(3p) 0.004304000 - 0.935967887 Hartree
147 C6 Ryd(4p) 0.000250193 - 0.793932767 Hartree
148 C6 Ryd(5p) 0.000025071 - 3.123400594 Hartree
149 C6 Val(2p) 1.031488290 - -0.099458655 Hartree
150 C6 Ryd(3p) 0.002560021 - 0.715619549 Hartree
151 C6 Ryd(4p) 0.000323750 - 0.805115498 Hartree
152 C6 Ryd(5p) 0.000018038 - 2.876571722 Hartree
153 C6 Ryd(3d) 0.000732358 - 2.036786767 Hartree
154 C6 Ryd(4d) 0.000245865 - 3.398105524 Hartree
155 C6 Ryd(3d) 0.000615023 - 1.939635540 Hartree
156 C6 Ryd(4d) 0.000223218 - 3.226100197 Hartree
157 C6 Ryd(3d) 0.000998181 - 1.928036502 Hartree
158 C6 Ryd(4d) 0.000151953 - 3.311976244 Hartree
159 C6 Ryd(3d) 0.000718868 - 2.271536341 Hartree
160 C6 Ryd(4d) 0.000255720 - 3.460516369 Hartree
161 C6 Ryd(3d) 0.000584879 - 1.781681208 Hartree
162 C6 Ryd(4d) 0.000066396 - 3.092431552 Hartree
163 H7 Val(1s) 0.771052173 - 0.058055574 Hartree
164 H7 Ryd(2s) 0.000730855 - 0.720392833 Hartree
165 H7 Ryd(3s) 0.000157314 - 2.362773122 Hartree
166 H7 Ryd(2p) 0.000130339 - 2.257504691 Hartree
167 H7 Ryd(2p) 0.000478051 - 2.315764362 Hartree
168 H7 Ryd(2p) 0.000279799 - 2.064902621 Hartree
169 C8 Cor(1s) 1.999984449 - -10.250185010 Hartree
170 C8 Val(2s) 0.910372411 - -0.136666383 Hartree
171 C8 Ryd(3s) 0.001062761 - 1.692117228 Hartree
172 C8 Ryd(4s) 0.000181192 - 8.307444304 Hartree
173 C8 Ryd(5s) 0.000011696 - 10.827692178 Hartree
174 C8 Val(2p) 1.073721653 - -0.093954391 Hartree
175 C8 Ryd(3p) 0.005116401 - 1.081064632 Hartree
176 C8 Ryd(4p) 0.000456753 - 3.312922940 Hartree
177 C8 Ryd(5p) 0.000112178 - 3.579998266 Hartree
178 C8 Val(2p) 1.093703464 - -0.120149982 Hartree
179 C8 Ryd(3p) 0.004996975 - 1.031744617 Hartree
180 C8 Ryd(4p) 0.000165367 - 1.283175706 Hartree
181 C8 Ryd(5p) 0.000170958 - 3.411408278 Hartree
182 C8 Val(2p) 1.088387651 - -0.163242630 Hartree
183 C8 Ryd(3p) 0.003732401 - 0.615090255 Hartree
184 C8 Ryd(4p) 0.000065889 - 0.664594607 Hartree
185 C8 Ryd(5p) 0.000041388 - 2.889225188 Hartree
186 C8 Ryd(3d) 0.000959753 - 2.432419509 Hartree
187 C8 Ryd(4d) 0.000498444 - 3.731984269 Hartree
188 C8 Ryd(3d) 0.000919056 - 1.628510072 Hartree
189 C8 Ryd(4d) 0.000135619 - 3.323959849 Hartree
190 C8 Ryd(3d) 0.000604345 - 1.891541224 Hartree
191 C8 Ryd(4d) 0.000172919 - 3.366722487 Hartree
192 C8 Ryd(3d) 0.000435182 - 2.162121403 Hartree
193 C8 Ryd(4d) 0.000565218 - 3.694856060 Hartree
194 C8 Ryd(3d) 0.000862202 - 1.749994558 Hartree
195 C8 Ryd(4d) 0.000127378 - 3.297217410 Hartree
196 C9 Cor(1s) 1.999985530 - -10.239628986 Hartree
197 C9 Val(2s) 1.065574126 - -0.197524440 Hartree
198 C9 Ryd(3s) 0.000826990 - 1.485800290 Hartree
199 C9 Ryd(4s) 0.000020778 - 2.805731046 Hartree
200 C9 Ryd(5s) 0.000005661 - 20.420906560 Hartree
201 C9 Val(2p) 1.190221780 - -0.100353362 Hartree
202 C9 Ryd(3p) 0.003891781 - 0.931381578 Hartree
203 C9 Ryd(4p) 0.000057657 - 0.869520162 Hartree
204 C9 Ryd(5p) 0.000022794 - 3.063088131 Hartree
205 C9 Val(2p) 1.058879808 - -0.095718636 Hartree
206 C9 Ryd(3p) 0.001496440 - 0.672601211 Hartree
207 C9 Ryd(4p) 0.000121279 - 0.868561631 Hartree
208 C9 Ryd(5p) 0.000072909 - 2.854869922 Hartree
209 C9 Val(2p) 0.805210651 - -0.149668840 Hartree
210 C9 Ryd(3p) 0.000728400 - 0.544674234 Hartree
211 C9 Ryd(4p) 0.000058962 - 0.588587767 Hartree
212 C9 Ryd(5p) 0.000018359 - 2.550252130 Hartree
213 C9 Ryd(3d) 0.000934123 - 1.938859714 Hartree
214 C9 Ryd(4d) 0.000132764 - 3.315624177 Hartree
215 C9 Ryd(3d) 0.000271771 - 1.404603097 Hartree
216 C9 Ryd(4d) 0.000038538 - 2.864608318 Hartree
217 C9 Ryd(3d) 0.001194336 - 1.674211419 Hartree
218 C9 Ryd(4d) 0.000028981 - 3.091231418 Hartree
219 C9 Ryd(3d) 0.001474022 - 1.981276676 Hartree
220 C9 Ryd(4d) 0.000101829 - 3.378397492 Hartree
221 C9 Ryd(3d) 0.001118484 - 1.587550069 Hartree
222 C9 Ryd(4d) 0.000032720 - 3.051378542 Hartree
223 H10 Val(1s) 0.772644529 - 0.024096882 Hartree
224 H10 Ryd(2s) 0.000740226 - 0.645225159 Hartree
225 H10 Ryd(3s) 0.000124200 - 2.153742198 Hartree
226 H10 Ryd(2p) 0.000636612 - 2.543659791 Hartree
227 H10 Ryd(2p) 0.000071029 - 2.036295560 Hartree
228 H10 Ryd(2p) 0.000091748 - 1.794684990 Hartree
229 H11 Val(1s) 0.773804471 - 0.025439084 Hartree
230 H11 Ryd(2s) 0.000655189 - 0.542487414 Hartree
231 H11 Ryd(3s) 0.000114283 - 2.292825302 Hartree
232 H11 Ryd(2p) 0.000297737 - 2.233338655 Hartree
233 H11 Ryd(2p) 0.000316657 - 2.280135587 Hartree
234 H11 Ryd(2p) 0.000166571 - 1.840370947 Hartree
235 C12 Cor(1s) 1.999985026 - -10.410797298 Hartree
236 C12 Val(2s) 0.783967920 - -0.182028546 Hartree
237 C12 Ryd(3s) 0.002796089 - 0.895756798 Hartree
238 C12 Ryd(5s) 0.000182888 - 12.763968719 Hartree
239 C12 Ryd(4s) 0.000009918 - 2.031060209 Hartree
240 C12 Val(2p) 0.788135404 - -0.097589217 Hartree
241 C12 Ryd(4p) 0.006358195 - 1.149383661 Hartree
242 C12 Ryd(3p) 0.000120821 - 1.255968520 Hartree
243 C12 Ryd(5p) 0.000192169 - 2.801126220 Hartree
244 C12 Val(2p) 0.785134143 - -0.120308837 Hartree
245 C12 Ryd(4p) 0.007253753 - 1.089455069 Hartree
246 C12 Ryd(3p) 0.000281678 - 1.013587585 Hartree
247 C12 Ryd(5p) 0.000110684 - 2.659291198 Hartree
248 C12 Val(2p) 0.718239855 - -0.185521671 Hartree
249 C12 Ryd(4p) 0.002374219 - 0.820220504 Hartree
250 C12 Ryd(3p) 0.000298190 - 0.654919867 Hartree
251 C12 Ryd(5p) 0.000038774 - 2.359208114 Hartree
252 C12 Ryd(3d) 0.001873490 - 2.653009767 Hartree
253 C12 Ryd(4d) 0.000203735 - 3.112950350 Hartree
254 C12 Ryd(3d) 0.001974606 - 2.275056351 Hartree
255 C12 Ryd(4d) 0.000114228 - 2.574382349 Hartree
256 C12 Ryd(3d) 0.001200274 - 2.409947857 Hartree
257 C12 Ryd(4d) 0.000188866 - 2.893709873 Hartree
258 C12 Ryd(3d) 0.001780090 - 2.597474051 Hartree
259 C12 Ryd(4d) 0.000314958 - 3.195311181 Hartree
260 C12 Ryd(3d) 0.001468740 - 2.290614963 Hartree
261 C12 Ryd(4d) 0.000165734 - 2.679128606 Hartree
262 O13 Cor(1s) 1.999993889 - -19.256319366 Hartree
263 O13 Val(2s) 1.646600650 - -0.829559534 Hartree
264 O13 Ryd(4s) 0.000196910 - 2.685442354 Hartree
265 O13 Ryd(3s) 0.000093846 - 1.537424798 Hartree
266 O13 Ryd(5s) 0.000000277 - 48.197420336 Hartree
267 O13 Val(2p) 1.465533343 - -0.405710830 Hartree
268 O13 Ryd(3p) 0.001037409 - 0.622619586 Hartree
269 O13 Ryd(4p) 0.000272756 - 0.935370648 Hartree
270 O13 Ryd(5p) 0.000007007 - 5.722432995 Hartree
271 O13 Val(2p) 1.724354213 - -0.415641244 Hartree
272 O13 Ryd(3p) 0.001818711 - 0.670187725 Hartree
273 O13 Ryd(4p) 0.000122254 - 1.056226520 Hartree
274 O13 Ryd(5p) 0.000006887 - 5.197944116 Hartree
275 O13 Val(2p) 1.730251054 - -0.410547498 Hartree
276 O13 Ryd(3p) 0.001260675 - 0.450050461 Hartree
277 O13 Ryd(4p) 0.000035506 - 0.964416502 Hartree
278 O13 Ryd(5p) 0.000003527 - 4.957679734 Hartree
279 O13 Ryd(3d) 0.003703524 - 1.933885736 Hartree
280 O13 Ryd(4d) 0.000044427 - 6.977223633 Hartree
281 O13 Ryd(3d) 0.002791837 - 1.742033309 Hartree
282 O13 Ryd(4d) 0.000025057 - 6.881684091 Hartree
283 O13 Ryd(3d) 0.004063046 - 1.658305297 Hartree
284 O13 Ryd(4d) 0.000006702 - 6.806530706 Hartree
285 O13 Ryd(3d) 0.004761144 - 1.955932276 Hartree
286 O13 Ryd(4d) 0.000015379 - 6.964430447 Hartree
287 O13 Ryd(3d) 0.002823687 - 1.658857655 Hartree
288 O13 Ryd(4d) 0.000007115 - 6.791428286 Hartree
289 H14 Val(1s) 0.452437830 - 0.063814469 Hartree
290 H14 Ryd(2s) 0.000788649 - 1.352831736 Hartree
291 H14 Ryd(3s) 0.000328743 - 1.460591506 Hartree
292 H14 Ryd(2p) 0.000373867 - 2.158085847 Hartree
293 H14 Ryd(2p) 0.000452352 - 2.306481911 Hartree
294 H14 Ryd(2p) 0.000525039 - 1.888442337 Hartree
295 O15 Cor(1s) 1.999994063 - -19.260378991 Hartree
296 O15 Val(2s) 1.649736299 - -0.832123444 Hartree
297 O15 Ryd(4s) 0.000425016 - 2.325406231 Hartree
298 O15 Ryd(3s) 0.000091277 - 1.253407286 Hartree
299 O15 Ryd(5s) 0.000000467 - 49.020567844 Hartree
300 O15 Val(2p) 1.611646930 - -0.416386015 Hartree
301 O15 Ryd(3p) 0.002004280 - 0.687951096 Hartree
302 O15 Ryd(4p) 0.000146877 - 0.994125510 Hartree
303 O15 Ryd(5p) 0.000004712 - 5.543383670 Hartree
304 O15 Val(2p) 1.623985202 - -0.416574823 Hartree
305 O15 Ryd(3p) 0.001273803 - 0.530144629 Hartree
306 O15 Ryd(4p) 0.000258167 - 0.887548988 Hartree
307 O15 Ryd(5p) 0.000013909 - 5.416178929 Hartree
308 O15 Val(2p) 1.681964054 - -0.412404525 Hartree
309 O15 Ryd(3p) 0.001046491 - 0.464321918 Hartree
310 O15 Ryd(4p) 0.000153570 - 0.871232006 Hartree
311 O15 Ryd(5p) 0.000005831 - 5.048598966 Hartree
312 O15 Ryd(3d) 0.003078927 - 1.766721679 Hartree
313 O15 Ryd(4d) 0.000027444 - 6.977674320 Hartree
314 O15 Ryd(3d) 0.001241212 - 1.569499073 Hartree
315 O15 Ryd(4d) 0.000011415 - 6.799496464 Hartree
316 O15 Ryd(3d) 0.004508089 - 1.835213446 Hartree
317 O15 Ryd(4d) 0.000015826 - 6.890553092 Hartree
318 O15 Ryd(3d) 0.005906259 - 2.069071177 Hartree
319 O15 Ryd(4d) 0.000024906 - 6.919978300 Hartree
320 O15 Ryd(3d) 0.003652351 - 1.715577663 Hartree
321 O15 Ryd(4d) 0.000011358 - 6.819642035 Hartree
322 H16 Val(1s) 0.448960976 - 0.060972314 Hartree
323 H16 Ryd(3s) 0.000843873 - 1.634562329 Hartree
324 H16 Ryd(2s) 0.000104932 - 1.483849177 Hartree
325 H16 Ryd(2p) 0.000536278 - 2.765111926 Hartree
326 H16 Ryd(2p) 0.000384669 - 1.967182242 Hartree
327 H16 Ryd(2p) 0.000529881 - 1.857775418 Hartree
328 H17 Val(1s) 0.769292686 - 0.055326207 Hartree
329 H17 Ryd(2s) 0.000701454 - 0.751223521 Hartree
330 H17 Ryd(3s) 0.000163013 - 2.361255230 Hartree
331 H17 Ryd(2p) 0.000239043 - 2.311528652 Hartree
332 H17 Ryd(2p) 0.000306334 - 2.190546809 Hartree
333 H17 Ryd(2p) 0.000343742 - 2.121605740 Hartree
334 H18 Val(1s) 0.773728494 - 0.060497728 Hartree
335 H18 Ryd(2s) 0.000883044 - 0.743679234 Hartree
336 H18 Ryd(3s) 0.000117869 - 2.304249408 Hartree
337 H18 Ryd(2p) 0.000140044 - 2.241270819 Hartree
338 H18 Ryd(2p) 0.000450772 - 2.307347052 Hartree
339 H18 Ryd(2p) 0.000241122 - 2.048410540 Hartree
340 H19 Val(1s) 0.775996949 - 0.061273029 Hartree
341 H19 Ryd(2s) 0.000732579 - 0.785337287 Hartree
342 H19 Ryd(3s) 0.000112512 - 2.266128993 Hartree
343 H19 Ryd(2p) 0.000635437 - 2.573275898 Hartree
344 H19 Ryd(2p) 0.000090917 - 2.075785718 Hartree
345 H19 Ryd(2p) 0.000086807 - 1.946226449 Hartree
346 H20 Val(1s) 0.774518669 - 0.060406217 Hartree
347 H20 Ryd(2s) 0.000946527 - 0.745152447 Hartree
348 H20 Ryd(3s) 0.000121144 - 2.302434361 Hartree
349 H20 Ryd(2p) 0.000260204 - 2.323365679 Hartree
350 H20 Ryd(2p) 0.000281114 - 2.198741265 Hartree
351 H20 Ryd(2p) 0.000292392 - 2.079766115 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999985989 - -10.194179105 Hartree
2 CR(1)C2 s(100.00%) 1.999986203 - -10.194508292 Hartree
3 CR(1)C3 s(100.00%) 1.999985960 - -10.195099829 Hartree
4 CR(1)C4 s(100.00%) 1.999985350 - -10.202267354 Hartree
5 CR(1)C5 s(100.00%) 1.999984359 - -10.219632434 Hartree
6 CR(1)C6 s(100.00%) 1.999985382 - -10.199771828 Hartree
7 CR(1)C8 s(100.00%) 1.999984449 - -10.250185010 Hartree
8 CR(1)C9 s(100.00%) 1.999985530 - -10.239628986 Hartree
9 CR(1)C12 s(100.00%) 1.999985026 - -10.410797298 Hartree
10 CR(1)O13 s(100.00%) 1.999993889 - -19.256319366 Hartree
11 CR(1)O15 s(100.00%) 1.999994063 - -19.260378991 Hartree
12 LP(1)O13 s(41.22%)p1.42(58.62%)d0.00(0.16%) 1.967489203 - -0.596289964 Hartree
13 LP(2)O13 s(0.00%)p1.00(99.74%)d0.00(0.26%) 1.734439250 - -0.410751864 Hartree
14 LP(1)O15 s(41.49%)p1.41(58.36%)d0.00(0.15%) 1.968454916 - -0.601977279 Hartree
15 LP(2)O15 s(0.00%)p1.00(99.74%)d0.00(0.26%) 1.723396761 - -0.413960759 Hartree
16 BD(1)C1(C2) 1s(35.85%)p1.79(64.04%)d0.00(0.11%) 0.999359193 - -0.027170017 Hartree
17 BD(1)C2(C1) 2s(35.77%)p1.79(64.12%)d0.00(0.11%) 0.995466490 - -0.025308968 Hartree
18 BD(1)C1(C6) 1s(35.83%)p1.79(64.05%)d0.00(0.12%) 0.986986242 - -0.021610943 Hartree
19 BD(1)C6(C1) 6s(35.99%)p1.78(63.90%)d0.00(0.11%) 1.004792270 - -0.029995736 Hartree
20 BD(2)C1(C6) 1s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.975628996 - -0.126199042 Hartree
21 BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.972065943 - -0.130011308 Hartree
22 BD(1)C1(H20) 1s(28.20%)p2.54(71.75%)d0.00(0.04%) 1.218265833 - -0.128720027 Hartree
23 BD(1)H20(C1) 20s(99.93%)p0.00(0.07%) 0.775061593 - 0.061946689 Hartree
24 BD(1)C2(C3) 2s(35.81%)p1.79(64.07%)d0.00(0.11%) 0.994625062 - -0.024430766 Hartree
25 BD(1)C3(C2) 3s(35.89%)p1.78(64.00%)d0.00(0.11%) 1.000177160 - -0.027206164 Hartree
26 BD(2)C2(C3) 2s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.966515621 - -0.126024160 Hartree
27 BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.975622710 - -0.126886803 Hartree
28 BD(1)C2(H19) 2s(28.30%)p2.53(71.65%)d0.00(0.04%) 1.217491938 - -0.127259235 Hartree
29 BD(1)H19(C2) 19s(99.94%)p0.00(0.06%) 0.776526748 - 0.062710307 Hartree
30 BD(1)C3(C4) 3s(35.77%)p1.79(64.12%)d0.00(0.12%) 0.984417380 - -0.023222292 Hartree
31 BD(1)C4(C3) 4s(36.04%)p1.77(63.86%)d0.00(0.10%) 1.007454927 - -0.034699844 Hartree
32 BD(1)C3(H18) 3s(28.23%)p2.54(71.73%)d0.00(0.04%) 1.219013583 - -0.129559839 Hartree
33 BD(1)H18(C3) 18s(99.94%)p0.00(0.06%) 0.774263576 - 0.062018650 Hartree
34 BD(1)C4(C5) 4s(35.68%)p1.80(64.20%)d0.00(0.12%) 0.970984771 - -0.027490092 Hartree
35 BD(1)C5(C4) 5s(34.60%)p1.89(65.33%)d0.00(0.07%) 1.024945933 - -0.054697768 Hartree
36 BD(2)C4(C5) 4s(0.04%)p99.99(99.91%)d1.58(0.06%) 0.999504802 - -0.138143224 Hartree
37 BD(2)C5(C4) 5s(0.07%)p99.99(99.90%)d0.46(0.03%) 1.071422138 - -0.146011658 Hartree
38 BD(1)C4(H17) 4s(28.14%)p2.55(71.81%)d0.00(0.05%) 1.223670475 - -0.139237527 Hartree
39 BD(1)H17(C4) 17s(99.93%)p0.00(0.07%) 0.769869309 - 0.057120712 Hartree
40 BD(1)C5(C6) 5s(34.81%)p1.87(65.12%)d0.00(0.07%) 1.027848400 - -0.051227136 Hartree
41 BD(1)C6(C5) 6s(35.62%)p1.80(64.26%)d0.00(0.12%) 0.966695367 - -0.020543627 Hartree
42 BD(1)C5(C8) 5s(30.44%)p2.28(69.49%)d0.00(0.07%) 0.972716564 - -0.080848462 Hartree
43 BD(1)C8(C5) 8s(34.47%)p1.90(65.46%)d0.00(0.06%) 1.028752608 - -0.103812486 Hartree
44 BD(1)C6(H7) 6s(28.27%)p2.54(71.69%)d0.00(0.05%) 1.221471526 - -0.134164440 Hartree
45 BD(1)H7(C6) 7s(99.93%)p0.00(0.07%) 0.771618172 - 0.059831850 Hartree
46 BD(1)C8(C9) 8s(37.52%)p1.66(62.41%)d0.00(0.07%) 1.056424849 - -0.087997216 Hartree
47 BD(1)C9(C8) 9s(39.76%)p1.51(60.04%)d0.01(0.20%) 0.938345536 - -0.027385476 Hartree
48 BD(2)C8(C9) 8s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.089003153 - -0.173770950 Hartree
49 BD(2)C9(C8) 9s(0.00%)p1.00(99.88%)d0.00(0.12%) 0.757462421 - -0.160548670 Hartree
50 BD(1)C8(C12) 8s(27.84%)p2.59(72.04%)d0.00(0.12%) 0.996762030 - -0.136672062 Hartree
51 BD(1)C12(C8) 12s(41.64%)p1.40(58.32%)d0.00(0.04%) 1.029648130 - -0.167749113 Hartree
52 BD(1)C9(H10) 9s(30.12%)p2.32(69.80%)d0.00(0.08%) 1.216032516 - -0.167268670 Hartree
53 BD(1)H10(C9) 10s(99.93%)p0.00(0.07%) 0.773199647 - 0.025747365 Hartree
54 BD(1)C9(H11) 9s(30.04%)p2.33(69.89%)d0.00(0.08%) 1.215190788 - -0.164448722 Hartree
55 BD(1)H11(C9) 11s(99.93%)p0.00(0.07%) 0.774331700 - 0.026921826 Hartree
56 BD(1)C12(O13) 12s(29.23%)p2.42(70.61%)d0.01(0.16%) 0.678285255 - -0.088018825 Hartree
57 BD(1)O13(C12) 13s(36.82%)p1.71(62.82%)d0.01(0.36%) 1.346042521 - -0.532830727 Hartree
58 BD(1)C12(O15) 12s(28.94%)p2.45(70.90%)d0.01(0.16%) 0.678354249 - -0.087783472 Hartree
59 BD(1)O15(C12) 15s(35.51%)p1.81(64.13%)d0.01(0.36%) 1.350239288 - -0.531311172 Hartree
60 BD(1)O13(H14) 13s(21.86%)p3.56(77.80%)d0.02(0.34%) 1.537799522 - -0.525233500 Hartree
61 BD(1)H14(O13) 14s(99.90%)p0.00(0.10%) 0.452837762 - 0.072440421 Hartree
62 BD(1)O15(H16) 15s(22.91%)p3.35(76.74%)d0.02(0.35%) 1.544754284 - -0.533376879 Hartree
63 BD(1)H16(O15) 16s(99.90%)p0.00(0.10%) 0.449381882 - 0.070699534 Hartree
64 RY(1)C1 s(0.06%)p99.99(93.20%)d99.99(6.74%) 0.696571645 - -0.216200802 Hartree
65 RY(2)C1 s(0.09%)p99.99(99.35%)d6.70(0.57%) 0.005835474 - 1.323495273 Hartree
66 RY(3)C1 s(0.10%)p99.99(81.97%)d99.99(17.92%) 0.001727172 - 1.359462340 Hartree
67 RY(4)C1 s(51.91%)p0.06(2.93%)d0.87(45.16%) 0.000832180 - 0.458307981 Hartree
68 RY(5)C1 s(0.00%)p1.00(2.36%)d41.45(97.64%) 0.000483606 - 1.884778957 Hartree
69 RY(6)C1 s(0.59%)p63.83(37.79%)d99.99(61.62%) 0.000386317 - 2.415935718 Hartree
70 RY(7)C1 s(1.78%)p12.13(21.54%)d43.18(76.68%) 0.000240958 - 2.713355673 Hartree
71 RY(8)C1 s(25.74%)p0.91(23.41%)d1.98(50.85%) 0.000086367 - 2.503220206 Hartree
72 RY(9)C1 s(14.01%)p4.25(59.54%)d1.89(26.45%) 0.000040126 - 1.693626129 Hartree
73 RY(10)C1 s(4.33%)p13.10(56.67%)d9.02(39.01%) 0.000029884 - 2.332209841 Hartree
74 RY(11)C1 s(12.28%)p2.97(36.46%)d4.17(51.26%) 0.000014462 - 1.660060646 Hartree
75 RY(12)C1 s(8.40%)p5.64(47.43%)d5.26(44.17%) 0.000011487 - 2.991869277 Hartree
76 RY(13)C1 s(15.53%)p1.76(27.37%)d3.68(57.10%) 0.000007939 - 3.047442280 Hartree
77 RY(14)C1 s(1.79%)p28.12(50.46%)d26.61(47.75%) 0.000006221 - 3.621530442 Hartree
78 RY(15)C1 s(29.42%)p0.81(23.74%)d1.59(46.84%) 0.000002305 - 2.109804815 Hartree
79 RY(16)C1 s(13.28%)p3.21(42.64%)d3.32(44.09%) 0.000003093 - 2.811266171 Hartree
80 RY(17)C1 s(9.54%)p2.31(22.05%)d7.17(68.42%) 0.000001609 - 1.918787267 Hartree
81 RY(18)C1 s(32.45%)p1.16(37.74%)d0.92(29.81%) 0.000000144 - 2.877045165 Hartree
82 RY(19)C1 s(36.21%)p0.56(20.30%)d1.20(43.49%) 0.000000381 - 7.790425881 Hartree
83 RY(20)C1 s(9.25%)p7.00(64.81%)d2.80(25.94%) 0.000000655 - 8.857297854 Hartree
84 RY(21)C1 s(33.10%)p1.21(40.01%)d0.81(26.89%) 0.000000024 - 3.596694375 Hartree
85 RY(22)C1 s(0.25%)p33.67(8.44%)d99.99(91.31%) 0.000000814 - 2.036876718 Hartree
86 RY(1)C2 s(0.26%)p99.99(92.97%)d25.98(6.77%) 0.000000003 - 3.240340631 Hartree
87 RY(2)C2 s(0.02%)p99.99(99.59%)d22.17(0.39%) 0.005669587 - 1.333725474 Hartree
88 RY(3)C2 s(0.05%)p99.99(80.70%)d99.99(19.25%) 0.001671933 - 1.366934084 Hartree
89 RY(4)C2 s(41.39%)p0.05(1.97%)d1.37(56.64%) 0.000771190 - 0.427416100 Hartree
90 RY(5)C2 s(3.30%)p0.22(0.73%)d29.05(95.97%) 0.000451430 - 1.978436438 Hartree
91 RY(6)C2 s(0.05%)p99.99(51.41%)d99.99(48.54%) 0.000388669 - 2.444679466 Hartree
92 RY(7)C2 s(2.90%)p8.46(24.54%)d25.01(72.56%) 0.000301793 - 2.113232541 Hartree
93 RY(8)C2 s(37.85%)p0.46(17.44%)d1.18(44.72%) 0.000083383 - 2.826211860 Hartree
94 RY(9)C2 s(5.81%)p12.17(70.63%)d4.06(23.56%) 0.000038052 - 1.671583583 Hartree
95 RY(10)C2 s(45.53%)p0.70(31.64%)d0.50(22.83%) 0.000028285 - 2.072509069 Hartree
96 RY(11)C2 s(0.16%)p63.08(10.23%)d99.99(89.61%) 0.000018181 - 2.378226276 Hartree
97 RY(12)C2 s(6.04%)p8.44(50.99%)d7.11(42.96%) 0.000010396 - 2.472466118 Hartree
98 RY(13)C2 s(6.46%)p6.57(42.42%)d7.92(51.12%) 0.000005664 - 3.445233863 Hartree
99 RY(14)C2 s(10.77%)p2.24(24.08%)d6.05(65.15%) 0.000003588 - 2.008494127 Hartree
100 RY(15)C2 s(28.36%)p1.35(38.35%)d1.17(33.29%) 0.000001615 - 2.772256276 Hartree
101 RY(16)C2 s(2.04%)p32.09(65.38%)d15.99(32.58%) 0.000001921 - 1.586996272 Hartree
102 RY(17)C2 s(8.43%)p2.20(18.57%)d8.66(73.00%) 0.000000010 - 3.234206234 Hartree
103 RY(18)C2 s(15.98%)p2.76(44.15%)d2.49(39.87%) 0.000000059 - 3.020649697 Hartree
104 RY(19)C2 s(73.67%)p0.05(3.55%)d0.31(22.78%) 0.000000468 - 2.197465186 Hartree
105 RY(20)C2 s(0.09%)p99.99(29.63%)d99.99(70.28%) 0.000000106 - 15.548292445 Hartree
106 RY(21)C2 s(3.76%)p13.61(51.19%)d11.98(45.05%) 0.000000007 - 3.128591441 Hartree
107 RY(22)C2 s(7.21%)p6.94(50.04%)d5.93(42.75%) 0.000000585 - 2.582488274 Hartree
108 RY(1)C3 s(0.06%)p99.99(93.37%)d99.99(6.57%) 0.000000251 - 3.300573455 Hartree
109 RY(2)C3 s(0.20%)p99.99(99.11%)d3.48(0.69%) 0.006022522 - 1.310624597 Hartree
110 RY(3)C3 s(0.04%)p99.99(84.36%)d99.99(15.60%) 0.001817847 - 1.317918897 Hartree
111 RY(4)C3 s(51.94%)p0.06(2.88%)d0.87(45.18%) 0.000889238 - 0.437837938 Hartree
112 RY(5)C3 s(1.21%)p0.64(0.77%)d81.17(98.02%) 0.000490591 - 1.919957667 Hartree
113 RY(6)C3 s(0.51%)p71.36(36.30%)d99.99(63.19%) 0.000391608 - 2.515069314 Hartree
114 RY(7)C3 s(2.33%)p11.16(26.01%)d30.74(71.66%) 0.000237338 - 2.717484687 Hartree
115 RY(8)C3 s(16.65%)p1.29(21.49%)d3.71(61.85%) 0.000092362 - 2.567450656 Hartree
116 RY(9)C3 s(30.81%)p1.41(43.32%)d0.84(25.87%) 0.000045186 - 1.477819262 Hartree
117 RY(10)C3 s(7.75%)p4.64(35.97%)d7.26(56.28%) 0.000033466 - 4.122148946 Hartree
118 RY(11)C3 s(22.87%)p0.97(22.29%)d2.40(54.84%) 0.000029146 - 1.214999397 Hartree
119 RY(12)C3 s(12.97%)p4.19(54.31%)d2.52(32.72%) 0.000011527 - 2.563964817 Hartree
120 RY(13)C3 s(29.12%)p1.33(38.80%)d1.10(32.09%) 0.000009688 - 2.527754411 Hartree
121 RY(14)C3 s(28.54%)p0.81(23.06%)d1.70(48.40%) 0.000007193 - 3.795774398 Hartree
122 RY(15)C3 s(4.45%)p12.05(53.65%)d9.42(41.90%) 0.000004868 - 2.894038359 Hartree
123 RY(16)C3 s(19.53%)p2.08(40.54%)d2.04(39.93%) 0.000003802 - 2.393398296 Hartree
124 RY(17)C3 s(54.72%)p0.21(11.54%)d0.62(33.74%) 0.000002330 - 4.560833642 Hartree
125 RY(18)C3 s(1.98%)p25.30(50.18%)d24.12(47.83%) 0.000000255 - 10.878293339 Hartree
126 RY(19)C3 s(4.50%)p9.37(42.21%)d11.83(53.29%) 0.000000180 - 1.978079392 Hartree
127 RY(20)C3 s(7.15%)p6.23(44.53%)d6.75(48.31%) 0.000001132 - 2.415381134 Hartree
128 RY(21)C3 s(1.49%)p21.03(31.25%)d45.28(67.27%) 0.000000583 - 2.702679958 Hartree
129 RY(22)C3 s(1.29%)p34.20(44.27%)d42.05(54.43%) 0.000000014 - 3.221740207 Hartree
130 RY(1)C4 s(0.57%)p99.99(93.38%)d10.56(6.04%) 0.000000090 - 2.958800292 Hartree
131 RY(2)C4 s(0.54%)p99.99(94.37%)d9.42(5.09%) 0.005581745 - 1.293341370 Hartree
132 RY(3)C4 s(0.32%)p99.99(83.92%)d49.57(15.76%) 0.001616557 - 1.196456427 Hartree
133 RY(4)C4 s(35.81%)p0.22(8.01%)d1.57(56.18%) 0.001382230 - 0.593081485 Hartree
134 RY(5)C4 s(13.64%)p0.77(10.51%)d5.56(75.86%) 0.000685589 - 1.614416419 Hartree
135 RY(6)C4 s(5.31%)p7.87(41.79%)d9.97(52.90%) 0.000530394 - 1.908639312 Hartree
136 RY(7)C4 s(9.84%)p5.10(50.19%)d4.06(39.98%) 0.000221202 - 2.829504907 Hartree
137 RY(8)C4 s(17.75%)p0.53(9.43%)d4.10(72.82%) 0.000189688 - 2.980090721 Hartree
138 RY(9)C4 s(27.95%)p1.71(47.79%)d0.87(24.27%) 0.000143772 - 1.901262261 Hartree
139 RY(10)C4 s(8.45%)p6.44(54.43%)d4.40(37.12%) 0.000112969 - 2.351094029 Hartree
140 RY(11)C4 s(17.33%)p1.16(20.18%)d3.61(62.49%) 0.000044329 - 1.637458724 Hartree
141 RY(12)C4 s(2.88%)p13.57(39.03%)d20.20(58.09%) 0.000031435 - 3.787202556 Hartree
142 RY(13)C4 s(24.07%)p1.86(44.72%)d1.30(31.22%) 0.000023983 - 2.134152963 Hartree
143 RY(14)C4 s(12.63%)p2.01(25.41%)d4.91(61.97%) 0.000019129 - 3.091506370 Hartree
144 RY(15)C4 s(4.08%)p9.33(38.11%)d14.15(57.81%) 0.000012264 - 2.404641564 Hartree
145 RY(16)C4 s(7.71%)p5.93(45.75%)d6.03(46.53%) 0.000010976 - 1.940429864 Hartree
146 RY(17)C4 s(17.12%)p1.95(33.45%)d2.89(49.43%) 0.000004350 - 3.124236173 Hartree
147 RY(18)C4 s(5.77%)p9.53(55.00%)d6.80(39.23%) 0.000003279 - 3.952746698 Hartree
148 RY(19)C4 s(32.02%)p1.01(32.44%)d1.11(35.54%) 0.000002856 - 3.070501924 Hartree
149 RY(20)C4 s(12.84%)p3.22(41.30%)d3.57(45.86%) 0.000001646 - 6.739502868 Hartree
150 RY(21)C4 s(41.49%)p0.70(29.00%)d0.71(29.51%) 0.000000199 - 5.188994931 Hartree
151 RY(22)C4 s(2.00%)p1.01(2.02%)d47.93(95.98%) 0.000000487 - 8.381599381 Hartree
152 RY(1)C5 s(2.55%)p35.95(91.62%)d2.29(5.83%) 0.000000067 - 3.554716559 Hartree
153 RY(2)C5 s(4.33%)p20.53(88.99%)d1.54(6.67%) 0.007014247 - 1.145136960 Hartree
154 RY(3)C5 s(1.72%)p53.12(91.54%)d3.91(6.74%) 0.004700600 - 1.198430534 Hartree
155 RY(4)C5 s(48.18%)p0.20(9.63%)d0.88(42.19%) 0.001881616 - 1.248984335 Hartree
156 RY(5)C5 s(9.20%)p1.65(15.22%)d8.21(75.58%) 0.000862308 - 2.307664392 Hartree
157 RY(6)C5 s(2.57%)p9.41(24.14%)d28.56(73.29%) 0.000659382 - 2.970858735 Hartree
158 RY(7)C5 s(8.63%)p2.60(22.46%)d7.98(68.90%) 0.000520267 - 3.122759174 Hartree
159 RY(8)C5 s(9.55%)p5.62(53.70%)d3.85(36.75%) 0.000337892 - 2.692836723 Hartree
160 RY(9)C5 s(6.98%)p5.53(38.62%)d7.80(54.40%) 0.000294904 - 2.680606063 Hartree
161 RY(10)C5 s(4.37%)p7.02(30.71%)d14.85(64.92%) 0.000251279 - 2.218552512 Hartree
162 RY(11)C5 s(21.71%)p0.49(10.67%)d3.11(67.61%) 0.000224658 - 2.093713505 Hartree
163 RY(12)C5 s(6.56%)p9.08(59.56%)d5.16(33.87%) 0.000190740 - 2.634639476 Hartree
164 RY(13)C5 s(13.08%)p3.20(41.90%)d3.44(45.01%) 0.000118449 - 2.215587847 Hartree
165 RY(14)C5 s(15.34%)p2.40(36.79%)d3.12(47.87%) 0.000039724 - 3.222569257 Hartree
166 RY(15)C5 s(1.31%)p22.11(28.86%)d53.51(69.84%) 0.000028124 - 3.984275180 Hartree
167 RY(16)C5 s(64.62%)p0.23(14.78%)d0.32(20.61%) 0.000024056 - 3.013876292 Hartree
168 RY(17)C5 s(11.16%)p5.14(57.34%)d2.82(31.50%) 0.000015245 - 2.009584170 Hartree
169 RY(18)C5 s(26.66%)p1.19(31.80%)d1.56(41.54%) 0.000010581 - 4.254844178 Hartree
170 RY(19)C5 s(7.53%)p2.22(16.68%)d10.07(75.79%) 0.000005442 - 4.402748503 Hartree
171 RY(20)C5 s(23.53%)p0.53(12.58%)d2.71(63.88%) 0.000003243 - 3.338492297 Hartree
172 RY(21)C5 s(8.37%)p5.63(47.13%)d5.32(44.50%) 0.000002107 - 6.772799533 Hartree
173 RY(22)C5 s(2.11%)p35.69(75.44%)d10.62(22.45%) 0.000000767 - 3.779168396 Hartree
174 RY(1)C6 s(0.72%)p99.99(93.21%)d8.49(6.07%) 0.000000167 - 3.081444310 Hartree
175 RY(2)C6 s(1.46%)p64.00(93.67%)d3.32(4.86%) 0.005755389 - 1.306499221 Hartree
176 RY(3)C6 s(0.54%)p99.99(83.46%)d29.54(16.00%) 0.001859559 - 1.204270548 Hartree
177 RY(4)C6 s(53.97%)p0.13(7.12%)d0.72(38.91%) 0.001129177 - 0.649291827 Hartree
178 RY(5)C6 s(1.21%)p7.63(9.24%)d73.88(89.54%) 0.000568896 - 2.052212711 Hartree
179 RY(6)C6 s(18.20%)p1.13(20.51%)d3.37(61.29%) 0.000438535 - 2.214850387 Hartree
180 RY(7)C6 s(7.51%)p3.13(23.49%)d9.19(69.00%) 0.000239937 - 2.909956872 Hartree
181 RY(8)C6 s(4.32%)p12.44(53.81%)d9.68(41.86%) 0.000195052 - 2.691057760 Hartree
182 RY(9)C6 s(10.83%)p5.04(54.61%)d3.19(34.56%) 0.000161600 - 2.222509297 Hartree
183 RY(10)C6 s(22.62%)p2.05(46.41%)d1.37(30.97%) 0.000072916 - 2.827484986 Hartree
184 RY(11)C6 s(13.05%)p4.10(53.44%)d2.57(33.51%) 0.000036122 - 2.395621314 Hartree
185 RY(12)C6 s(21.87%)p1.13(24.63%)d2.45(53.50%) 0.000025368 - 3.374394813 Hartree
186 RY(13)C6 s(33.48%)p0.39(13.02%)d1.60(53.50%) 0.000018477 - 2.834641400 Hartree
187 RY(14)C6 s(19.49%)p2.10(40.96%)d2.03(39.55%) 0.000011872 - 5.322166856 Hartree
188 RY(15)C6 s(6.59%)p6.98(45.97%)d7.20(47.44%) 0.000006327 - 2.494448845 Hartree
189 RY(16)C6 s(14.69%)p2.09(30.72%)d3.72(54.59%) 0.000006811 - 2.614236135 Hartree
190 RY(17)C6 s(14.48%)p2.15(31.11%)d3.76(54.41%) 0.000004973 - 2.954695483 Hartree
191 RY(18)C6 s(2.39%)p14.52(34.63%)d26.41(62.99%) 0.000003608 - 3.999690556 Hartree
192 RY(19)C6 s(6.42%)p3.90(25.02%)d10.68(68.56%) 0.000002291 - 2.597451023 Hartree
193 RY(20)C6 s(4.14%)p8.25(34.14%)d14.92(61.72%) 0.000000070 - 3.186189275 Hartree
194 RY(21)C6 s(7.51%)p9.19(69.00%)d3.13(23.49%) 0.000000127 - 3.517297973 Hartree
195 RY(22)C6 s(34.64%)p0.35(12.01%)d1.54(53.35%) 0.000000422 - 2.894150938 Hartree
196 RY(1)H7 s(95.26%)p0.05(4.74%) 0.000000671 - 5.661552325 Hartree
197 RY(2)H7 s(61.75%)p0.62(38.25%) 0.000761620 - 0.857516410 Hartree
198 RY(3)H7 s(1.08%)p92.01(98.92%) 0.000247723 - 2.629714378 Hartree
199 RY(4)H7 s(3.93%)p24.47(96.07%) 0.000133510 - 1.826220556 Hartree
200 RY(5)H7 s(38.05%)p1.63(61.95%) 0.000045641 - 2.202916209 Hartree
201 RY(1)C8 s(0.21%)p99.99(95.64%)d19.64(4.15%) 0.000021865 - 2.203193800 Hartree
202 RY(2)C8 s(0.21%)p99.99(93.94%)d28.39(5.85%) 0.006043462 - 0.825452346 Hartree
203 RY(3)C8 s(5.91%)p14.22(84.07%)d1.69(10.02%) 0.005574267 - 1.163232735 Hartree
204 RY(4)C8 s(54.71%)p0.32(17.28%)d0.51(28.01%) 0.002010906 - 1.428981096 Hartree
205 RY(5)C8 s(0.76%)p30.01(22.76%)d99.99(76.48%) 0.000835092 - 2.437393323 Hartree
206 RY(6)C8 s(19.46%)p2.37(46.02%)d1.77(34.52%) 0.000654269 - 2.216615153 Hartree
207 RY(7)C8 s(13.06%)p1.02(13.37%)d5.64(73.57%) 0.000348622 - 2.824684477 Hartree
208 RY(8)C8 s(6.00%)p1.53(9.17%)d14.14(84.83%) 0.000273209 - 3.720817623 Hartree
209 RY(9)C8 s(15.42%)p2.31(35.69%)d3.17(48.90%) 0.000239392 - 2.171879785 Hartree
210 RY(10)C8 s(22.26%)p1.57(34.92%)d1.92(42.82%) 0.000169792 - 4.658641841 Hartree
211 RY(11)C8 s(0.13%)p99.99(37.97%)d99.99(61.90%) 0.000134536 - 3.159664849 Hartree
212 RY(12)C8 s(10.66%)p1.90(20.27%)d6.48(69.07%) 0.000117315 - 1.646164421 Hartree
213 RY(13)C8 s(2.04%)p17.40(35.50%)d30.60(62.46%) 0.000080383 - 2.333932759 Hartree
214 RY(14)C8 s(14.44%)p2.37(34.24%)d3.56(51.33%) 0.000050710 - 2.443500955 Hartree
215 RY(15)C8 s(3.54%)p13.18(46.70%)d14.04(49.75%) 0.000036540 - 3.422300257 Hartree
216 RY(16)C8 s(7.83%)p7.62(59.60%)d4.16(32.57%) 0.000029444 - 3.142554211 Hartree
217 RY(17)C8 s(27.57%)p1.01(27.96%)d1.61(44.47%) 0.000016523 - 2.841090262 Hartree
218 RY(18)C8 s(31.14%)p0.86(26.69%)d1.35(42.17%) 0.000008768 - 3.866184810 Hartree
219 RY(19)C8 s(42.86%)p0.33(14.07%)d1.00(43.07%) 0.000006323 - 5.366667741 Hartree
220 RY(20)C8 s(7.60%)p0.42(3.21%)d11.73(89.19%) 0.000003392 - 6.483548863 Hartree
221 RY(21)C8 s(5.79%)p14.01(81.15%)d2.25(13.06%) 0.000001762 - 3.474214465 Hartree
222 RY(22)C8 s(8.58%)p6.98(59.90%)d3.68(31.53%) 0.000001272 - 3.493112026 Hartree
223 RY(1)C9 s(0.01%)p1.00(96.71%)d0.03(3.28%) 0.000000633 - 2.843410369 Hartree
224 RY(2)C9 s(31.81%)p1.76(55.97%)d0.38(12.22%) 0.003934361 - 1.107183584 Hartree
225 RY(3)C9 s(13.64%)p5.86(79.86%)d0.48(6.50%) 0.000584140 - 1.848525735 Hartree
226 RY(4)C9 s(2.52%)p27.11(68.46%)d11.49(29.02%) 0.000461337 - 1.271127270 Hartree
227 RY(5)C9 s(3.29%)p2.23(7.35%)d27.13(89.36%) 0.000169694 - 1.518761856 Hartree
228 RY(6)C9 s(3.55%)p4.31(15.32%)d22.82(81.12%) 0.000106905 - 1.423649286 Hartree
229 RY(7)C9 s(8.00%)p4.16(33.25%)d7.34(58.74%) 0.000075111 - 0.798259707 Hartree
230 RY(8)C9 s(10.94%)p2.81(30.70%)d5.33(58.36%) 0.000064160 - 1.155023409 Hartree
231 RY(9)C9 s(1.78%)p35.35(62.90%)d19.85(35.32%) 0.000032740 - 3.000514302 Hartree
232 RY(10)C9 s(40.29%)p0.21(8.63%)d1.27(51.08%) 0.000024999 - 2.084669381 Hartree
233 RY(11)C9 s(36.36%)p0.81(29.54%)d0.94(34.10%) 0.000020391 - 1.991203776 Hartree
234 RY(12)C9 s(27.46%)p1.95(53.49%)d0.69(19.05%) 0.000010068 - 1.747499174 Hartree
235 RY(13)C9 s(1.58%)p40.25(63.45%)d22.19(34.97%) 0.000005850 - 1.661018553 Hartree
236 RY(14)C9 s(1.64%)p40.73(66.86%)d19.19(31.50%) 0.000004525 - 2.843044257 Hartree
237 RY(15)C9 s(3.44%)p15.72(54.08%)d12.35(42.48%) 0.000002875 - 2.878997251 Hartree
238 RY(16)C9 s(8.66%)p6.79(58.78%)d3.76(32.57%) 0.000003516 - 1.944632980 Hartree
239 RY(17)C9 s(9.89%)p1.99(19.67%)d7.12(70.44%) 0.000001584 - 3.638374729 Hartree
240 RY(18)C9 s(0.37%)p12.40(4.53%)d99.99(95.11%) 0.000000319 - 5.054608699 Hartree
241 RY(19)C9 s(58.14%)p0.30(17.24%)d0.42(24.63%) 0.000000018 - 3.222492214 Hartree
242 RY(20)C9 s(1.13%)p13.91(15.75%)d73.42(83.12%) 0.000000190 - 10.880286971 Hartree
243 RY(21)C9 s(35.45%)p0.85(30.23%)d0.97(34.31%) 0.000000051 - 3.370363693 Hartree
244 RY(22)C9 s(0.14%)p99.99(27.63%)d99.99(72.23%) 0.000000719 - 6.140636823 Hartree
245 RY(1)H10 s(97.62%)p0.02(2.38%) 0.000001129 - 2.339228195 Hartree
246 RY(2)H10 s(61.46%)p0.63(38.54%) 0.000757454 - 0.681863017 Hartree
247 RY(3)H10 s(0.05%)p99.99(99.95%) 0.000191083 - 2.606287792 Hartree
248 RY(4)H10 s(11.90%)p7.40(88.10%) 0.000101231 - 1.752574752 Hartree
249 RY(5)H10 s(29.04%)p2.44(70.96%) 0.000048800 - 2.036007444 Hartree
250 RY(1)H11 s(94.32%)p0.06(5.68%) 0.000010127 - 2.095224209 Hartree
251 RY(2)H11 s(59.60%)p0.68(40.40%) 0.000692576 - 0.645847407 Hartree
252 RY(3)H11 s(0.94%)p99.99(99.06%) 0.000182782 - 2.579194589 Hartree
253 RY(4)H11 s(24.55%)p3.07(75.45%) 0.000117185 - 1.770945557 Hartree
254 RY(5)H11 s(20.66%)p3.84(79.34%) 0.000020240 - 2.101328648 Hartree
255 RY(1)C12 s(0.35%)p99.99(97.58%)d5.86(2.07%) 0.000010426 - 2.090358962 Hartree
256 RY(2)C12 s(22.72%)p3.24(73.56%)d0.16(3.72%) 0.008830242 - 1.232054438 Hartree
257 RY(3)C12 s(0.31%)p2.85(0.90%)d99.99(98.79%) 0.004724584 - 0.954520868 Hartree
258 RY(4)C12 s(2.18%)p5.02(10.97%)d39.77(86.85%) 0.002399956 - 2.000274792 Hartree
259 RY(5)C12 s(2.87%)p4.71(13.53%)d29.12(83.60%) 0.001893555 - 1.878948098 Hartree
260 RY(6)C12 s(0.85%)p9.65(8.17%)d99.99(90.98%) 0.001796263 - 2.038672206 Hartree
261 RY(7)C12 s(32.49%)p0.63(20.51%)d1.45(47.00%) 0.001205491 - 2.627107173 Hartree
262 RY(8)C12 s(33.37%)p1.09(36.37%)d0.91(30.26%) 0.000435930 - 1.909778237 Hartree
263 RY(9)C12 s(13.88%)p3.44(47.75%)d2.76(38.37%) 0.000275533 - 5.264464950 Hartree
264 RY(10)C12 s(1.19%)p23.50(28.02%)d59.36(70.79%) 0.000141738 - 2.726325640 Hartree
265 RY(11)C12 s(28.62%)p1.95(55.74%)d0.55(15.63%) 0.000085013 - 2.809687319 Hartree
266 RY(12)C12 s(11.93%)p5.33(63.53%)d2.06(24.54%) 0.000075118 - 4.905333425 Hartree
267 RY(13)C12 s(4.98%)p5.07(25.25%)d14.01(69.77%) 0.000015741 - 2.921462155 Hartree
268 RY(14)C12 s(28.54%)p2.04(58.22%)d0.46(13.24%) 0.000014046 - 2.272373413 Hartree
269 RY(15)C12 s(26.03%)p1.54(40.07%)d1.30(33.89%) 0.000007773 - 4.074559168 Hartree
270 RY(16)C12 s(12.10%)p5.52(66.82%)d1.74(21.08%) 0.000006663 - 3.011379477 Hartree
271 RY(17)C12 s(15.00%)p3.82(57.27%)d1.85(27.73%) 0.000005529 - 2.074032095 Hartree
272 RY(18)C12 s(25.96%)p1.27(33.01%)d1.58(41.03%) 0.000002190 - 1.903510904 Hartree
273 RY(19)C12 s(0.94%)p67.38(63.61%)d37.55(35.45%) 0.000002609 - 2.613131624 Hartree
274 RY(20)C12 s(17.69%)p1.36(24.07%)d3.29(58.24%) 0.000000786 - 2.084211637 Hartree
275 RY(21)C12 s(2.03%)p12.28(24.98%)d35.88(72.99%) 0.000000861 - 2.569887273 Hartree
276 RY(22)C12 s(16.13%)p3.12(50.26%)d2.08(33.62%) 0.000000158 - 2.464051017 Hartree
277 RY(1)O13 s(1.21%)p78.64(95.24%)d2.93(3.55%) 0.000000365 - 1.814069845 Hartree
278 RY(2)O13 s(0.05%)p99.99(94.41%)d99.99(5.54%) 0.002018790 - 0.843100041 Hartree
279 RY(3)O13 s(16.66%)p2.52(41.96%)d2.48(41.38%) 0.001069913 - 0.531091550 Hartree
280 RY(4)O13 s(48.23%)p0.88(42.49%)d0.19(9.28%) 0.000293517 - 1.543931478 Hartree
281 RY(5)O13 s(1.08%)p5.37(5.81%)d86.06(93.11%) 0.000266419 - 1.486590576 Hartree
282 RY(6)O13 s(28.46%)p0.53(14.98%)d1.99(56.56%) 0.000172893 - 1.552081436 Hartree
283 RY(7)O13 s(0.86%)p90.03(77.28%)d25.46(21.86%) 0.000094223 - 2.511206125 Hartree
284 RY(8)O13 s(26.13%)p1.36(35.56%)d1.47(38.31%) 0.000085705 - 1.342558505 Hartree
285 RY(9)O13 s(43.12%)p0.34(14.69%)d0.98(42.19%) 0.000031375 - 1.766682347 Hartree
286 RY(10)O13 s(8.94%)p7.85(70.21%)d2.33(20.85%) 0.000014172 - 2.132140505 Hartree
287 RY(11)O13 s(2.69%)p21.72(58.41%)d14.47(38.91%) 0.000007428 - 1.528169557 Hartree
288 RY(12)O13 s(10.26%)p4.65(47.73%)d4.09(42.01%) 0.000006209 - 2.177036082 Hartree
289 RY(13)O13 s(7.93%)p1.09(8.66%)d10.52(83.42%) 0.000003203 - 3.427591105 Hartree
290 RY(14)O13 s(7.31%)p8.52(62.25%)d4.16(30.44%) 0.000000501 - 4.950675782 Hartree
291 RY(15)O13 s(0.91%)p37.59(34.37%)d70.79(64.72%) 0.000000008 - 8.478198725 Hartree
292 RY(16)O13 s(0.91%)p77.13(69.84%)d32.31(29.26%) 0.000000577 - 2.748780809 Hartree
293 RY(17)O13 s(33.90%)p0.16(5.48%)d1.79(60.62%) 0.000001131 - 4.146281024 Hartree
294 RY(18)O13 s(1.11%)p4.35(4.84%)d84.59(94.05%) 0.000000030 - 20.460864243 Hartree
295 RY(19)O13 s(30.81%)p0.23(7.15%)d2.01(62.04%) 0.000000004 - 7.067979786 Hartree
296 RY(20)O13 s(21.86%)p0.39(8.44%)d3.19(69.69%) 0.000000013 - 19.280375215 Hartree
297 RY(21)O13 s(4.45%)p17.42(77.57%)d4.04(17.97%) 0.000000056 - 14.977796603 Hartree
298 RY(22)O13 s(3.22%)p7.35(23.66%)d22.71(73.12%) 0.000000277 - 5.838718730 Hartree
299 RY(1)H14 s(84.60%)p0.18(15.40%) 0.000000001 - 7.579323934 Hartree
300 RY(2)H14 s(0.96%)p99.99(99.04%) 0.000907330 - 1.515841204 Hartree
301 RY(3)H14 s(70.42%)p0.42(29.58%) 0.000566102 - 1.713357203 Hartree
302 RY(4)H14 s(32.77%)p2.05(67.23%) 0.000432586 - 1.385664204 Hartree
303 RY(5)H14 s(11.34%)p7.81(88.66%) 0.000153431 - 2.039414779 Hartree
304 RY(1)O15 s(11.44%)p7.58(86.71%)d0.16(1.85%) 0.000009269 - 2.503529994 Hartree
305 RY(2)O15 s(0.07%)p99.99(96.75%)d43.52(3.18%) 0.002235318 - 0.838929930 Hartree
306 RY(3)O15 s(33.43%)p1.39(46.41%)d0.60(20.16%) 0.001088203 - 0.457617061 Hartree
307 RY(4)O15 s(1.95%)p11.89(23.19%)d38.36(74.86%) 0.000366601 - 1.530562449 Hartree
308 RY(5)O15 s(1.33%)p24.95(33.23%)d49.13(65.44%) 0.000229813 - 1.416158052 Hartree
309 RY(6)O15 s(5.06%)p5.37(27.17%)d13.39(67.77%) 0.000198568 - 1.565828053 Hartree
310 RY(7)O15 s(25.47%)p2.15(54.63%)d0.78(19.90%) 0.000108324 - 1.763129411 Hartree
311 RY(8)O15 s(29.78%)p1.92(57.04%)d0.44(13.18%) 0.000086473 - 1.198316524 Hartree
312 RY(9)O15 s(13.06%)p4.65(60.69%)d2.01(26.25%) 0.000029727 - 1.382947629 Hartree
313 RY(10)O15 s(14.69%)p2.93(42.99%)d2.88(42.32%) 0.000015696 - 1.713007367 Hartree
314 RY(11)O15 s(27.62%)p1.89(52.19%)d0.73(20.18%) 0.000013636 - 2.282151615 Hartree
315 RY(12)O15 s(29.76%)p1.35(40.30%)d1.01(29.94%) 0.000008342 - 2.328297255 Hartree
316 RY(13)O15 s(40.23%)p0.34(13.77%)d1.14(46.00%) 0.000004148 - 3.058103232 Hartree
317 RY(14)O15 s(0.14%)p99.99(66.90%)d99.99(32.96%) 0.000000060 - 23.356286099 Hartree
318 RY(15)O15 s(0.55%)p41.13(22.66%)d99.99(76.79%) 0.000000006 - 5.461291975 Hartree
319 RY(16)O15 s(1.23%)p36.01(44.13%)d44.59(54.64%) 0.000000631 - 5.307015524 Hartree
320 RY(17)O15 s(2.90%)p13.74(39.84%)d19.74(57.26%) 0.000001168 - 4.230923459 Hartree
321 RY(18)O15 s(0.31%)p3.05(0.96%)d99.99(98.73%) 0.000001899 - 3.197979092 Hartree
322 RY(19)O15 s(1.03%)p10.98(11.31%)d85.12(87.66%) 0.000000001 - 6.761919436 Hartree
323 RY(20)O15 s(2.73%)p18.78(51.21%)d16.90(46.07%) 0.000000246 - 5.502283489 Hartree
324 RY(21)O15 s(4.02%)p3.41(13.71%)d20.45(82.27%) 0.000000439 - 5.856494244 Hartree
325 RY(22)O15 s(53.29%)p0.29(15.24%)d0.59(31.47%) 0.000000093 - 7.997569707 Hartree
326 RY(1)H16 s(92.05%)p0.09(7.95%) 0.000000034 - 29.202620003 Hartree
327 RY(2)H16 s(1.69%)p58.06(98.31%) 0.000904737 - 1.566732310 Hartree
328 RY(3)H16 s(7.17%)p12.95(92.83%) 0.000570041 - 1.813718931 Hartree
329 RY(4)H16 s(75.49%)p0.32(24.51%) 0.000366290 - 2.102320024 Hartree
330 RY(5)H16 s(23.70%)p3.22(76.30%) 0.000119969 - 1.991788185 Hartree
331 RY(1)H17 s(94.79%)p0.05(5.21%) 0.000017690 - 2.224194422 Hartree
332 RY(2)H17 s(65.95%)p0.52(34.05%) 0.000733977 - 0.902429834 Hartree
333 RY(3)H17 s(1.15%)p85.82(98.85%) 0.000242309 - 2.611571184 Hartree
334 RY(4)H17 s(1.16%)p84.98(98.84%) 0.000128539 - 1.815269731 Hartree
335 RY(5)H17 s(37.01%)p1.70(62.99%) 0.000047847 - 2.198506958 Hartree
336 RY(1)H18 s(93.10%)p0.07(6.90%) 0.000024290 - 2.206587741 Hartree
337 RY(2)H18 s(65.88%)p0.52(34.12%) 0.000942472 - 0.951886718 Hartree
338 RY(3)H18 s(0.30%)p99.99(99.70%) 0.000175711 - 2.454149110 Hartree
339 RY(4)H18 s(0.11%)p99.99(99.89%) 0.000115217 - 1.801711826 Hartree
340 RY(5)H18 s(40.67%)p1.46(59.33%) 0.000043114 - 2.192359539 Hartree
341 RY(1)H19 s(90.77%)p0.10(9.23%) 0.000021254 - 2.243328939 Hartree
342 RY(2)H19 s(70.70%)p0.41(29.30%) 0.000799893 - 1.056884859 Hartree
343 RY(3)H19 s(0.00%)p1.00(100.00%) 0.000158995 - 2.357564521 Hartree
344 RY(4)H19 s(0.10%)p99.99(99.90%) 0.000108424 - 1.796334413 Hartree
345 RY(5)H19 s(38.50%)p1.60(61.50%) 0.000040941 - 2.191429099 Hartree
346 RY(1)H20 s(93.78%)p0.07(6.22%) 0.000020199 - 2.243104175 Hartree
347 RY(2)H20 s(67.19%)p0.49(32.81%) 0.001004171 - 0.932860125 Hartree
348 RY(3)H20 s(0.07%)p99.99(99.93%) 0.000177357 - 2.463604668 Hartree
349 RY(4)H20 s(0.14%)p99.99(99.86%) 0.000113813 - 1.798765433 Hartree
350 RY(5)H20 s(38.88%)p1.57(61.12%) 0.000042394 - 2.192644491 Hartree
351 0.000020723 - 2.260044677 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 350 1.999985989 - -10.194179105 Hartree
2 CR(1)C2 351 1.999986203 - -10.194508292 Hartree
3 CR(1)C3 352 1.999985960 - -10.195099829 Hartree
4 CR(1)C4 353 1.999985350 - -10.202267354 Hartree
5 CR(1)C5 354 1.999984359 - -10.219632434 Hartree
6 CR(1)C6 355 1.999985382 - -10.199771828 Hartree
7 CR(1)C8 356 1.999984449 - -10.250185010 Hartree
8 CR(1)C9 357 1.999985530 - -10.239628986 Hartree
9 CR(1)C12 358 1.999985026 - -10.410797298 Hartree
10 CR(1)O13 359 1.999993889 - -19.256319366 Hartree
11 CR(1)O15 360 1.999994063 - -19.260378991 Hartree
12 LP(1)O13 361 1.967489203 - -0.596289964 Hartree
13 LP(2)O13 362 1.734439250 - -0.410751864 Hartree
14 LP(1)O15 363 1.968454916 - -0.601977279 Hartree
15 LP(2)O15 364 1.723396761 - -0.413960759 Hartree
16 BD(1)C1-C2 365, 366 1.979837376 - -0.609621407 Hartree
17 BD(1)C1-C6 367, 368 1.977788814 - -0.611480419 Hartree
18 BD(2)C1-C6 369, 370 1.645855265 - -0.269823032 Hartree
19 BD(1)C1-H20 371, 372 1.979937691 - -0.494362425 Hartree
20 BD(1)C2-C3 373, 374 1.979907616 - -0.610555177 Hartree
21 BD(2)C2-C3 375, 376 1.637050820 - -0.267836932 Hartree
22 BD(1)C2-H19 377, 378 1.980512225 - -0.494516779 Hartree
23 BD(1)C3-C4 379, 380 1.977426577 - -0.612542788 Hartree
24 BD(1)C3-H18 381, 382 1.979945653 - -0.494934978 Hartree
25 BD(1)C4-C5 383, 384 1.970902530 - -0.619073280 Hartree
26 BD(2)C4-C5 385, 386 1.684095076 - -0.284205281 Hartree
27 BD(1)C4-H17 387, 388 1.979939980 - -0.503959752 Hartree
28 BD(1)C5-C6 389, 390 1.969969880 - -0.614925575 Hartree
29 BD(1)C5-C8 391, 392 1.967718744 - -0.603420610 Hartree
30 BD(1)C6-H7 393, 394 1.979801423 - -0.498814125 Hartree
31 BD(1)C8-C9 395, 396 1.979718319 - -0.684193725 Hartree
32 BD(2)C8-C9 397, 398 1.806273048 - -0.323161706 Hartree
33 BD(1)C8-C12 399, 400 1.975368007 - -0.686039969 Hartree
34 BD(1)C9-H10 401, 402 1.983045721 - -0.534057510 Hartree
35 BD(1)C9-H11 403, 404 1.983488053 - -0.531638781 Hartree
36 BD(1)C12-O13 405, 406 1.993160949 - -0.975881818 Hartree
37 BD(1)C12-O15 407, 408 1.995663598 - -0.973820844 Hartree
38 BD(1)O13-H14 409, 410 1.982065691 - -0.774382825 Hartree
39 BD(1)O15-H16 411, 412 1.980014174 - -0.779743468 Hartree
40 LV(1)C12 411, 412 0.696571645 - -0.216200802 Hartree
41 BD*(1)C1-C2 0.014988307 - 0.557142421 Hartree
42 BD*(1)C1-C6 0.013989698 - 0.559873739 Hartree
43 BD*(2)C1-C6 0.301839674 β 0.013612682 Hartree
44 BD*(1)C1-H20 0.013389734 β 0.427589086 Hartree
45 BD*(1)C2-C3 0.014894606 β 0.558918247 Hartree
46 BD*(2)C2-C3 0.305087512 β 0.014925969 Hartree
47 BD*(1)C2-H19 0.013506461 β 0.429967851 Hartree
48 BD*(1)C3-C4 0.014445730 β 0.554620652 Hartree
49 BD*(1)C3-H18 0.013331507 β 0.427393789 Hartree
50 BD*(1)C4-C5 0.025028175 β 0.536885420 Hartree
51 BD*(2)C4-C5 0.386831864 β 0.000050398 Hartree
52 BD*(1)C4-H17 0.013599804 β 0.421842936 Hartree
53 BD*(1)C5-C6 0.024573888 β 0.543154812 Hartree
54 BD*(1)C5-C8 0.033750428 β 0.418759662 Hartree
55 BD*(1)C6-H7 0.013288275 β 0.424481534 Hartree
56 BD*(1)C8-C9 0.015052066 β 0.568811033 Hartree
57 BD*(2)C8-C9 0.040192525 β -0.011157915 Hartree
58 BD*(1)C8-C12 0.051042153 β 0.381618794 Hartree
59 BD*(1)C9-H10 0.006186443 β 0.392536204 Hartree
60 BD*(1)C9-H11 0.006034435 β 0.394111885 Hartree
61 BD*(1)C12-O13 0.031166827 β 0.355032267 Hartree
62 BD*(1)C12-O15 0.032929939 β 0.354726199 Hartree
63 BD*(1)O13-H14 0.008571594 β 0.321589747 Hartree
64 BD*(1)O15-H16 0.014121992 β 0.317066123 Hartree
65 RY(1)C1 413 0.005835474 β 1.323495273 Hartree
66 RY(2)C1 414 0.001727172 β 1.359462340 Hartree
67 RY(3)C1 415 0.000832180 β 0.458307981 Hartree
68 RY(4)C1 416 0.000483606 β 1.884778957 Hartree
69 RY(5)C1 417 0.000386317 β 2.415935718 Hartree
70 RY(6)C1 418 0.000240958 β 2.713355673 Hartree
71 RY(7)C1 419 0.000086367 β 2.503220206 Hartree
72 RY(8)C1 420 0.000040126 β 1.693626129 Hartree
73 RY(9)C1 421 0.000029884 β 2.332209841 Hartree
74 RY(10)C1 422 0.000014462 β 1.660060646 Hartree
75 RY(11)C1 423 0.000011487 β 2.991869277 Hartree
76 RY(12)C1 424 0.000007939 β 3.047442280 Hartree
77 RY(13)C1 425 0.000006221 β 3.621530442 Hartree
78 RY(14)C1 426 0.000002305 β 2.109804815 Hartree
79 RY(15)C1 427 0.000003093 β 2.811266171 Hartree
80 RY(16)C1 428 0.000001609 β 1.918787267 Hartree
81 RY(17)C1 429 0.000000144 β 2.877045165 Hartree
82 RY(18)C1 430 0.000000381 β 7.790425881 Hartree
83 RY(19)C1 431 0.000000655 β 8.857297854 Hartree
84 RY(20)C1 432 0.000000024 β 3.596694375 Hartree
85 RY(21)C1 433 0.000000814 β 2.036876718 Hartree
86 RY(22)C1 434 0.000000003 β 3.240340631 Hartree
87 RY(1)C2 435 0.005669587 β 1.333725474 Hartree
88 RY(2)C2 436 0.001671933 β 1.366934084 Hartree
89 RY(3)C2 437 0.000771190 β 0.427416100 Hartree
90 RY(4)C2 438 0.000451430 β 1.978436438 Hartree
91 RY(5)C2 439 0.000388669 β 2.444679466 Hartree
92 RY(6)C2 440 0.000301793 β 2.113232541 Hartree
93 RY(7)C2 441 0.000083383 β 2.826211860 Hartree
94 RY(8)C2 442 0.000038052 β 1.671583583 Hartree
95 RY(9)C2 443 0.000028285 β 2.072509069 Hartree
96 RY(10)C2 444 0.000018181 β 2.378226276 Hartree
97 RY(11)C2 445 0.000010396 β 2.472466118 Hartree
98 RY(12)C2 446 0.000005664 β 3.445233863 Hartree
99 RY(13)C2 447 0.000003588 β 2.008494127 Hartree
100 RY(14)C2 448 0.000001615 β 2.772256276 Hartree
101 RY(15)C2 449 0.000001921 β 1.586996272 Hartree
102 RY(16)C2 450 0.000000010 β 3.234206234 Hartree
103 RY(17)C2 451 0.000000059 β 3.020649697 Hartree
104 RY(18)C2 452 0.000000468 β 2.197465186 Hartree
105 RY(19)C2 453 0.000000106 β 15.548292445 Hartree
106 RY(20)C2 454 0.000000007 β 3.128591441 Hartree
107 RY(21)C2 455 0.000000585 β 2.582488274 Hartree
108 RY(22)C2 456 0.000000251 β 3.300573455 Hartree
109 RY(1)C3 457 0.006022522 β 1.310624597 Hartree
110 RY(2)C3 458 0.001817847 β 1.317918897 Hartree
111 RY(3)C3 459 0.000889238 β 0.437837938 Hartree
112 RY(4)C3 460 0.000490591 β 1.919957667 Hartree
113 RY(5)C3 461 0.000391608 β 2.515069314 Hartree
114 RY(6)C3 462 0.000237338 β 2.717484687 Hartree
115 RY(7)C3 463 0.000092362 β 2.567450656 Hartree
116 RY(8)C3 464 0.000045186 β 1.477819262 Hartree
117 RY(9)C3 465 0.000033466 β 4.122148946 Hartree
118 RY(10)C3 466 0.000029146 β 1.214999397 Hartree
119 RY(11)C3 467 0.000011527 β 2.563964817 Hartree
120 RY(12)C3 468 0.000009688 β 2.527754411 Hartree
121 RY(13)C3 469 0.000007193 β 3.795774398 Hartree
122 RY(14)C3 470 0.000004868 β 2.894038359 Hartree
123 RY(15)C3 471 0.000003802 β 2.393398296 Hartree
124 RY(16)C3 472 0.000002330 β 4.560833642 Hartree
125 RY(17)C3 473 0.000000255 β 10.878293339 Hartree
126 RY(18)C3 474 0.000000180 β 1.978079392 Hartree
127 RY(19)C3 475 0.000001132 β 2.415381134 Hartree
128 RY(20)C3 476 0.000000583 β 2.702679958 Hartree
129 RY(21)C3 477 0.000000014 β 3.221740207 Hartree
130 RY(22)C3 478 0.000000090 β 2.958800292 Hartree
131 RY(1)C4 479 0.005581745 β 1.293341370 Hartree
132 RY(2)C4 480 0.001616557 β 1.196456427 Hartree
133 RY(3)C4 481 0.001382230 β 0.593081485 Hartree
134 RY(4)C4 482 0.000685589 β 1.614416419 Hartree
135 RY(5)C4 483 0.000530394 β 1.908639312 Hartree
136 RY(6)C4 484 0.000221202 β 2.829504907 Hartree
137 RY(7)C4 485 0.000189688 β 2.980090721 Hartree
138 RY(8)C4 486 0.000143772 β 1.901262261 Hartree
139 RY(9)C4 487 0.000112969 β 2.351094029 Hartree
140 RY(10)C4 488 0.000044329 β 1.637458724 Hartree
141 RY(11)C4 489 0.000031435 β 3.787202556 Hartree
142 RY(12)C4 490 0.000023983 β 2.134152963 Hartree
143 RY(13)C4 491 0.000019129 β 3.091506370 Hartree
144 RY(14)C4 492 0.000012264 β 2.404641564 Hartree
145 RY(15)C4 493 0.000010976 β 1.940429864 Hartree
146 RY(16)C4 494 0.000004350 β 3.124236173 Hartree
147 RY(17)C4 495 0.000003279 β 3.952746698 Hartree
148 RY(18)C4 496 0.000002856 β 3.070501924 Hartree
149 RY(19)C4 497 0.000001646 β 6.739502868 Hartree
150 RY(20)C4 498 0.000000199 β 5.188994931 Hartree
151 RY(21)C4 499 0.000000487 β 8.381599381 Hartree
152 RY(22)C4 500 0.000000067 β 3.554716559 Hartree
153 RY(1)C5 501 0.007014247 β 1.145136960 Hartree
154 RY(2)C5 502 0.004700600 β 1.198430534 Hartree
155 RY(3)C5 503 0.001881616 β 1.248984335 Hartree
156 RY(4)C5 504 0.000862308 β 2.307664392 Hartree
157 RY(5)C5 505 0.000659382 β 2.970858735 Hartree
158 RY(6)C5 506 0.000520267 β 3.122759174 Hartree
159 RY(7)C5 507 0.000337892 β 2.692836723 Hartree
160 RY(8)C5 508 0.000294904 β 2.680606063 Hartree
161 RY(9)C5 509 0.000251279 β 2.218552512 Hartree
162 RY(10)C5 510 0.000224658 β 2.093713505 Hartree
163 RY(11)C5 511 0.000190740 β 2.634639476 Hartree
164 RY(12)C5 512 0.000118449 β 2.215587847 Hartree
165 RY(13)C5 513 0.000039724 β 3.222569257 Hartree
166 RY(14)C5 514 0.000028124 β 3.984275180 Hartree
167 RY(15)C5 515 0.000024056 β 3.013876292 Hartree
168 RY(16)C5 516 0.000015245 β 2.009584170 Hartree
169 RY(17)C5 517 0.000010581 β 4.254844178 Hartree
170 RY(18)C5 518 0.000005442 β 4.402748503 Hartree
171 RY(19)C5 519 0.000003243 β 3.338492297 Hartree
172 RY(20)C5 520 0.000002107 β 6.772799533 Hartree
173 RY(21)C5 521 0.000000767 β 3.779168396 Hartree
174 RY(22)C5 522 0.000000167 β 3.081444310 Hartree
175 RY(1)C6 523 0.005755389 β 1.306499221 Hartree
176 RY(2)C6 524 0.001859559 β 1.204270548 Hartree
177 RY(3)C6 525 0.001129177 β 0.649291827 Hartree
178 RY(4)C6 526 0.000568896 β 2.052212711 Hartree
179 RY(5)C6 527 0.000438535 β 2.214850387 Hartree
180 RY(6)C6 528 0.000239937 β 2.909956872 Hartree
181 RY(7)C6 529 0.000195052 β 2.691057760 Hartree
182 RY(8)C6 530 0.000161600 β 2.222509297 Hartree
183 RY(9)C6 531 0.000072916 β 2.827484986 Hartree
184 RY(10)C6 532 0.000036122 β 2.395621314 Hartree
185 RY(11)C6 533 0.000025368 β 3.374394813 Hartree
186 RY(12)C6 534 0.000018477 β 2.834641400 Hartree
187 RY(13)C6 535 0.000011872 β 5.322166856 Hartree
188 RY(14)C6 536 0.000006327 β 2.494448845 Hartree
189 RY(15)C6 537 0.000006811 β 2.614236135 Hartree
190 RY(16)C6 538 0.000004973 β 2.954695483 Hartree
191 RY(17)C6 539 0.000003608 β 3.999690556 Hartree
192 RY(18)C6 540 0.000002291 β 2.597451023 Hartree
193 RY(19)C6 541 0.000000070 β 3.186189275 Hartree
194 RY(20)C6 542 0.000000127 β 3.517297973 Hartree
195 RY(21)C6 543 0.000000422 β 2.894150938 Hartree
196 RY(22)C6 544 0.000000671 β 5.661552325 Hartree
197 RY(1)H7 545 0.000761620 β 0.857516410 Hartree
198 RY(2)H7 546 0.000247723 β 2.629714378 Hartree
199 RY(3)H7 547 0.000133510 β 1.826220556 Hartree
200 RY(4)H7 548 0.000045641 β 2.202916209 Hartree
201 RY(5)H7 549 0.000021865 β 2.203193800 Hartree
202 RY(1)C8 550 0.006043462 β 0.825452346 Hartree
203 RY(2)C8 551 0.005574267 β 1.163232735 Hartree
204 RY(3)C8 552 0.002010906 β 1.428981096 Hartree
205 RY(4)C8 553 0.000835092 β 2.437393323 Hartree
206 RY(5)C8 554 0.000654269 β 2.216615153 Hartree
207 RY(6)C8 555 0.000348622 β 2.824684477 Hartree
208 RY(7)C8 556 0.000273209 β 3.720817623 Hartree
209 RY(8)C8 557 0.000239392 β 2.171879785 Hartree
210 RY(9)C8 558 0.000169792 β 4.658641841 Hartree
211 RY(10)C8 559 0.000134536 β 3.159664849 Hartree
212 RY(11)C8 560 0.000117315 β 1.646164421 Hartree
213 RY(12)C8 561 0.000080383 β 2.333932759 Hartree
214 RY(13)C8 562 0.000050710 β 2.443500955 Hartree
215 RY(14)C8 563 0.000036540 β 3.422300257 Hartree
216 RY(15)C8 564 0.000029444 β 3.142554211 Hartree
217 RY(16)C8 565 0.000016523 β 2.841090262 Hartree
218 RY(17)C8 566 0.000008768 β 3.866184810 Hartree
219 RY(18)C8 567 0.000006323 β 5.366667741 Hartree
220 RY(19)C8 568 0.000003392 β 6.483548863 Hartree
221 RY(20)C8 569 0.000001762 β 3.474214465 Hartree
222 RY(21)C8 570 0.000001272 β 3.493112026 Hartree
223 RY(22)C8 571 0.000000633 β 2.843410369 Hartree
224 RY(1)C9 572 0.003934361 β 1.107183584 Hartree
225 RY(2)C9 573 0.000584140 β 1.848525735 Hartree
226 RY(3)C9 574 0.000461337 β 1.271127270 Hartree
227 RY(4)C9 575 0.000169694 β 1.518761856 Hartree
228 RY(5)C9 576 0.000106905 β 1.423649286 Hartree
229 RY(6)C9 577 0.000075111 β 0.798259707 Hartree
230 RY(7)C9 578 0.000064160 β 1.155023409 Hartree
231 RY(8)C9 579 0.000032740 β 3.000514302 Hartree
232 RY(9)C9 580 0.000024999 β 2.084669381 Hartree
233 RY(10)C9 581 0.000020391 β 1.991203776 Hartree
234 RY(11)C9 582 0.000010068 β 1.747499174 Hartree
235 RY(12)C9 583 0.000005850 β 1.661018553 Hartree
236 RY(13)C9 584 0.000004525 β 2.843044257 Hartree
237 RY(14)C9 585 0.000002875 β 2.878997251 Hartree
238 RY(15)C9 586 0.000003516 β 1.944632980 Hartree
239 RY(16)C9 587 0.000001584 β 3.638374729 Hartree
240 RY(17)C9 588 0.000000319 β 5.054608699 Hartree
241 RY(18)C9 589 0.000000018 β 3.222492214 Hartree
242 RY(19)C9 590 0.000000190 β 10.880286971 Hartree
243 RY(20)C9 591 0.000000051 β 3.370363693 Hartree
244 RY(21)C9 592 0.000000719 β 6.140636823 Hartree
245 RY(22)C9 593 0.000001129 β 2.339228195 Hartree
246 RY(1)H10 594 0.000757454 β 0.681863017 Hartree
247 RY(2)H10 595 0.000191083 β 2.606287792 Hartree
248 RY(3)H10 596 0.000101231 β 1.752574752 Hartree
249 RY(4)H10 597 0.000048800 β 2.036007444 Hartree
250 RY(5)H10 598 0.000010127 β 2.095224209 Hartree
251 RY(1)H11 599 0.000692576 β 0.645847407 Hartree
252 RY(2)H11 600 0.000182782 β 2.579194589 Hartree
253 RY(3)H11 601 0.000117185 β 1.770945557 Hartree
254 RY(4)H11 602 0.000020240 β 2.101328648 Hartree
255 RY(5)H11 603 0.000010426 β 2.090358962 Hartree
256 RY(1)C12 604 0.008830242 β 1.232054438 Hartree
257 RY(2)C12 605 0.004724584 β 0.954520868 Hartree
258 RY(3)C12 606 0.002399956 β 2.000274792 Hartree
259 RY(4)C12 607 0.001893555 β 1.878948098 Hartree
260 RY(5)C12 608 0.001796263 β 2.038672206 Hartree
261 RY(6)C12 609 0.001205491 β 2.627107173 Hartree
262 RY(7)C12 610 0.000435930 β 1.909778237 Hartree
263 RY(8)C12 611 0.000275533 β 5.264464950 Hartree
264 RY(9)C12 612 0.000141738 β 2.726325640 Hartree
265 RY(10)C12 613 0.000085013 β 2.809687319 Hartree
266 RY(11)C12 614 0.000075118 β 4.905333425 Hartree
267 RY(12)C12 615 0.000015741 β 2.921462155 Hartree
268 RY(13)C12 616 0.000014046 β 2.272373413 Hartree
269 RY(14)C12 617 0.000007773 β 4.074559168 Hartree
270 RY(15)C12 618 0.000006663 β 3.011379477 Hartree
271 RY(16)C12 619 0.000005529 β 2.074032095 Hartree
272 RY(17)C12 620 0.000002190 β 1.903510904 Hartree
273 RY(18)C12 621 0.000002609 β 2.613131624 Hartree
274 RY(19)C12 622 0.000000786 β 2.084211637 Hartree
275 RY(20)C12 623 0.000000861 β 2.569887273 Hartree
276 RY(21)C12 624 0.000000158 β 2.464051017 Hartree
277 RY(22)C12 625 0.000000365 β 1.814069845 Hartree
278 RY(1)O13 626 0.002018790 β 0.843100041 Hartree
279 RY(2)O13 627 0.001069913 β 0.531091550 Hartree
280 RY(3)O13 628 0.000293517 β 1.543931478 Hartree
281 RY(4)O13 629 0.000266419 β 1.486590576 Hartree
282 RY(5)O13 630 0.000172893 β 1.552081436 Hartree
283 RY(6)O13 631 0.000094223 β 2.511206125 Hartree
284 RY(7)O13 632 0.000085705 β 1.342558505 Hartree
285 RY(8)O13 633 0.000031375 β 1.766682347 Hartree
286 RY(9)O13 634 0.000014172 β 2.132140505 Hartree
287 RY(10)O13 635 0.000007428 β 1.528169557 Hartree
288 RY(11)O13 636 0.000006209 β 2.177036082 Hartree
289 RY(12)O13 637 0.000003203 β 3.427591105 Hartree
290 RY(13)O13 638 0.000000501 β 4.950675782 Hartree
291 RY(14)O13 639 0.000000008 β 8.478198725 Hartree
292 RY(15)O13 640 0.000000577 β 2.748780809 Hartree
293 RY(16)O13 641 0.000001131 β 4.146281024 Hartree
294 RY(17)O13 642 0.000000030 β 20.460864243 Hartree
295 RY(18)O13 643 0.000000004 β 7.067979786 Hartree
296 RY(19)O13 644 0.000000013 β 19.280375215 Hartree
297 RY(20)O13 645 0.000000056 β 14.977796603 Hartree
298 RY(21)O13 646 0.000000277 β 5.838718730 Hartree
299 RY(22)O13 647 0.000000001 β 7.579323934 Hartree
300 RY(1)H14 648 0.000907330 β 1.515841204 Hartree
301 RY(2)H14 649 0.000566102 β 1.713357203 Hartree
302 RY(3)H14 650 0.000432586 β 1.385664204 Hartree
303 RY(4)H14 651 0.000153431 β 2.039414779 Hartree
304 RY(5)H14 652 0.000009269 β 2.503529994 Hartree
305 RY(1)O15 653 0.002235318 β 0.838929930 Hartree
306 RY(2)O15 654 0.001088203 β 0.457617061 Hartree
307 RY(3)O15 655 0.000366601 β 1.530562449 Hartree
308 RY(4)O15 656 0.000229813 β 1.416158052 Hartree
309 RY(5)O15 657 0.000198568 β 1.565828053 Hartree
310 RY(6)O15 658 0.000108324 β 1.763129411 Hartree
311 RY(7)O15 659 0.000086473 β 1.198316524 Hartree
312 RY(8)O15 660 0.000029727 β 1.382947629 Hartree
313 RY(9)O15 661 0.000015696 β 1.713007367 Hartree
314 RY(10)O15 662 0.000013636 β 2.282151615 Hartree
315 RY(11)O15 663 0.000008342 β 2.328297255 Hartree
316 RY(12)O15 664 0.000004148 β 3.058103232 Hartree
317 RY(13)O15 665 0.000000060 β 23.356286099 Hartree
318 RY(14)O15 666 0.000000006 β 5.461291975 Hartree
319 RY(15)O15 667 0.000000631 β 5.307015524 Hartree
320 RY(16)O15 668 0.000001168 β 4.230923459 Hartree
321 RY(17)O15 669 0.000001899 β 3.197979092 Hartree
322 RY(18)O15 670 0.000000001 β 6.761919436 Hartree
323 RY(19)O15 671 0.000000246 β 5.502283489 Hartree
324 RY(20)O15 672 0.000000439 β 5.856494244 Hartree
325 RY(21)O15 673 0.000000093 β 7.997569707 Hartree
326 RY(22)O15 674 0.000000034 β 29.202620003 Hartree
327 RY(1)H16 675 0.000904737 β 1.566732310 Hartree
328 RY(2)H16 676 0.000570041 β 1.813718931 Hartree
329 RY(3)H16 677 0.000366290 β 2.102320024 Hartree
330 RY(4)H16 678 0.000119969 β 1.991788185 Hartree
331 RY(5)H16 679 0.000017690 β 2.224194422 Hartree
332 RY(1)H17 680 0.000733977 β 0.902429834 Hartree
333 RY(2)H17 681 0.000242309 β 2.611571184 Hartree
334 RY(3)H17 682 0.000128539 β 1.815269731 Hartree
335 RY(4)H17 683 0.000047847 β 2.198506958 Hartree
336 RY(5)H17 684 0.000024290 β 2.206587741 Hartree
337 RY(1)H18 685 0.000942472 β 0.951886718 Hartree
338 RY(2)H18 686 0.000175711 β 2.454149110 Hartree
339 RY(3)H18 687 0.000115217 β 1.801711826 Hartree
340 RY(4)H18 688 0.000043114 β 2.192359539 Hartree
341 RY(5)H18 689 0.000021254 β 2.243328939 Hartree
342 RY(1)H19 690 0.000799893 β 1.056884859 Hartree
343 RY(2)H19 691 0.000158995 β 2.357564521 Hartree
344 RY(3)H19 692 0.000108424 β 1.796334413 Hartree
345 RY(4)H19 693 0.000040941 β 2.191429099 Hartree
346 RY(5)H19 694 0.000020199 β 2.243104175 Hartree
347 RY(1)H20 695 0.001004171 β 0.932860125 Hartree
348 RY(2)H20 696 0.000177357 β 2.463604668 Hartree
349 RY(3)H20 697 0.000113813 β 1.798765433 Hartree
350 RY(4)H20 698 0.000042394 β 2.192644491 Hartree
351 RY(5)H20 699 0.000020723 β 2.260044677 Hartree

Quote

DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC.