WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₆H₁₀O₃
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-460.496794398 Hartree
Dipole Moment	3.1952 Debye
Server	batch (413151)
CPU time	432.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.2198312	0.10740200809
b	0.8284445	0.02763393401
c	0.7502881	0.02502691712

Partial Charges

Atom	Symbol	Charge
1	C	-0.576101
2	C	0.646388
3	C	-0.363706
4	C	0.426105
5	O	-0.361464
6	C	0.146322
7	C	-0.480887
8	H	0.127084
9	H	0.121670
10	H	0.130007
11	H	0.136152
12	H	0.129051
13	O	-0.404328
14	H	0.152006
15	H	0.151497
16	O	-0.408149
17	H	0.149201
18	H	0.132602
19	H	0.146552

Molecular Orbitals

Display Range		- / 303
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.17257 Hartree
2	-	2	-19.12888 Hartree
3	-	2	-19.11472 Hartree
4	-	2	-10.30660 Hartree
5	-	2	-10.28136 Hartree
6	-	2	-10.23061 Hartree
7	-	2	-10.20185 Hartree
8	-	2	-10.18793 Hartree
9	-	2	-10.17130 Hartree
10	-	2	-1.11326 Hartree
11	-	2	-1.06501 Hartree
12	-	2	-1.02673 Hartree
13	-	2	-0.80800 Hartree
14	-	2	-0.77806 Hartree
15	-	2	-0.74109 Hartree
16	-	2	-0.65227 Hartree
17	-	2	-0.58314 Hartree
18	-	2	-0.55670 Hartree
19	-	2	-0.51339 Hartree
20	-	2	-0.50240 Hartree
21	-	2	-0.48777 Hartree
22	-	2	-0.48056 Hartree
23	-	2	-0.46838 Hartree
24	-	2	-0.44364 Hartree
25	-	2	-0.42789 Hartree
26	-	2	-0.42413 Hartree
27	-	2	-0.40721 Hartree
28	-	2	-0.40283 Hartree
29	-	2	-0.39416 Hartree
30	-	2	-0.37324 Hartree
31	-	2	-0.36543 Hartree
32	-	2	-0.36078 Hartree
33	-	2	-0.31160 Hartree
34	-	2	-0.28629 Hartree
35	-	2	-0.27021 Hartree
36	-	0	-0.03589 Hartree
37	-	0	-0.01043 Hartree
38	-	0	-0.00145 Hartree
39	-	0	0.00964 Hartree
40	-	0	0.02559 Hartree
41	-	0	0.03202 Hartree
42	-	0	0.03874 Hartree
43	-	0	0.04070 Hartree
44	-	0	0.04716 Hartree
45	-	0	0.05893 Hartree
46	-	0	0.06220 Hartree
47	-	0	0.07196 Hartree
48	-	0	0.07464 Hartree
49	-	0	0.07620 Hartree
50	-	0	0.08181 Hartree
51	-	0	0.09124 Hartree
52	-	0	0.10417 Hartree
53	-	0	0.10569 Hartree
54	-	0	0.11544 Hartree
55	-	0	0.12135 Hartree
56	-	0	0.12636 Hartree
57	-	0	0.13611 Hartree
58	-	0	0.14282 Hartree
59	-	0	0.15742 Hartree
60	-	0	0.16338 Hartree
61	-	0	0.17108 Hartree
62	-	0	0.17954 Hartree
63	-	0	0.18679 Hartree
64	-	0	0.19313 Hartree
65	-	0	0.20064 Hartree
66	-	0	0.20433 Hartree
67	-	0	0.20840 Hartree
68	-	0	0.21500 Hartree
69	-	0	0.21708 Hartree
70	-	0	0.22644 Hartree
71	-	0	0.22945 Hartree
72	-	0	0.23616 Hartree
73	-	0	0.23792 Hartree
74	-	0	0.24783 Hartree
75	-	0	0.27169 Hartree
76	-	0	0.27858 Hartree
77	-	0	0.28246 Hartree
78	-	0	0.28924 Hartree
79	-	0	0.29336 Hartree
80	-	0	0.30914 Hartree
81	-	0	0.31991 Hartree
82	-	0	0.32039 Hartree
83	-	0	0.32572 Hartree
84	-	0	0.34227 Hartree
85	-	0	0.34930 Hartree
86	-	0	0.35411 Hartree
87	-	0	0.37764 Hartree
88	-	0	0.39378 Hartree
89	-	0	0.39938 Hartree
90	-	0	0.40352 Hartree
91	-	0	0.41428 Hartree
92	-	0	0.41962 Hartree
93	-	0	0.44359 Hartree
94	-	0	0.45655 Hartree
95	-	0	0.46665 Hartree
96	-	0	0.47663 Hartree
97	-	0	0.49356 Hartree
98	-	0	0.50415 Hartree
99	-	0	0.51182 Hartree
100	-	0	0.52534 Hartree
101	-	0	0.53354 Hartree
102	-	0	0.55037 Hartree
103	-	0	0.56448 Hartree
104	-	0	0.57328 Hartree
105	-	0	0.58170 Hartree
106	-	0	0.59089 Hartree
107	-	0	0.59452 Hartree
108	-	0	0.60778 Hartree
109	-	0	0.61016 Hartree
110	-	0	0.62510 Hartree
111	-	0	0.62618 Hartree
112	-	0	0.64014 Hartree
113	-	0	0.66501 Hartree
114	-	0	0.67010 Hartree
115	-	0	0.69068 Hartree
116	-	0	0.69826 Hartree
117	-	0	0.70611 Hartree
118	-	0	0.71906 Hartree
119	-	0	0.72605 Hartree
120	-	0	0.73826 Hartree
121	-	0	0.76787 Hartree
122	-	0	0.77135 Hartree
123	-	0	0.79515 Hartree
124	-	0	0.81888 Hartree
125	-	0	0.83138 Hartree
126	-	0	0.84098 Hartree
127	-	0	0.88362 Hartree
128	-	0	0.88965 Hartree
129	-	0	0.91384 Hartree
130	-	0	0.91461 Hartree
131	-	0	0.92500 Hartree
132	-	0	0.93840 Hartree
133	-	0	0.97406 Hartree
134	-	0	1.01185 Hartree
135	-	0	1.02756 Hartree
136	-	0	1.04047 Hartree
137	-	0	1.05332 Hartree
138	-	0	1.07320 Hartree
139	-	0	1.07925 Hartree
140	-	0	1.10064 Hartree
141	-	0	1.11139 Hartree
142	-	0	1.11985 Hartree
143	-	0	1.14109 Hartree
144	-	0	1.16275 Hartree
145	-	0	1.16814 Hartree
146	-	0	1.17188 Hartree
147	-	0	1.19690 Hartree
148	-	0	1.20967 Hartree
149	-	0	1.21712 Hartree
150	-	0	1.23316 Hartree
151	-	0	1.24513 Hartree
152	-	0	1.25091 Hartree
153	-	0	1.26115 Hartree
154	-	0	1.28063 Hartree
155	-	0	1.29210 Hartree
156	-	0	1.30837 Hartree
157	-	0	1.32423 Hartree
158	-	0	1.34270 Hartree
159	-	0	1.35963 Hartree
160	-	0	1.43744 Hartree
161	-	0	1.45079 Hartree
162	-	0	1.46452 Hartree
163	-	0	1.48076 Hartree
164	-	0	1.49288 Hartree
165	-	0	1.52850 Hartree
166	-	0	1.56611 Hartree
167	-	0	1.57805 Hartree
168	-	0	1.61718 Hartree
169	-	0	1.62684 Hartree
170	-	0	1.66458 Hartree
171	-	0	1.68292 Hartree
172	-	0	1.70611 Hartree
173	-	0	1.71972 Hartree
174	-	0	1.74462 Hartree
175	-	0	1.76217 Hartree
176	-	0	1.77489 Hartree
177	-	0	1.79337 Hartree
178	-	0	1.84358 Hartree
179	-	0	1.85285 Hartree
180	-	0	1.86082 Hartree
181	-	0	1.89586 Hartree
182	-	0	1.91421 Hartree
183	-	0	1.93303 Hartree
184	-	0	1.96455 Hartree
185	-	0	2.00025 Hartree
186	-	0	2.02414 Hartree
187	-	0	2.06881 Hartree
188	-	0	2.09321 Hartree
189	-	0	2.13997 Hartree
190	-	0	2.16463 Hartree
191	-	0	2.18959 Hartree
192	-	0	2.20060 Hartree
193	-	0	2.21514 Hartree
194	-	0	2.22584 Hartree
195	-	0	2.27629 Hartree
196	-	0	2.28906 Hartree
197	-	0	2.30288 Hartree
198	-	0	2.30965 Hartree
199	-	0	2.33278 Hartree
200	-	0	2.35616 Hartree
201	-	0	2.36194 Hartree
202	-	0	2.37296 Hartree
203	-	0	2.37585 Hartree
204	-	0	2.40116 Hartree
205	-	0	2.45995 Hartree
206	-	0	2.48641 Hartree
207	-	0	2.49474 Hartree
208	-	0	2.50023 Hartree
209	-	0	2.55457 Hartree
210	-	0	2.57517 Hartree
211	-	0	2.59555 Hartree
212	-	0	2.64194 Hartree
213	-	0	2.65652 Hartree
214	-	0	2.66123 Hartree
215	-	0	2.66847 Hartree
216	-	0	2.67772 Hartree
217	-	0	2.76736 Hartree
218	-	0	2.77663 Hartree
219	-	0	2.80453 Hartree
220	-	0	2.80566 Hartree
221	-	0	2.83970 Hartree
222	-	0	2.88915 Hartree
223	-	0	2.91216 Hartree
224	-	0	2.91981 Hartree
225	-	0	2.96273 Hartree
226	-	0	3.11998 Hartree
227	-	0	3.15773 Hartree
228	-	0	3.17404 Hartree
229	-	0	3.18155 Hartree
230	-	0	3.21489 Hartree
231	-	0	3.23969 Hartree
232	-	0	3.25897 Hartree
233	-	0	3.28173 Hartree
234	-	0	3.28649 Hartree
235	-	0	3.31862 Hartree
236	-	0	3.34481 Hartree
237	-	0	3.35755 Hartree
238	-	0	3.36683 Hartree
239	-	0	3.40582 Hartree
240	-	0	3.41041 Hartree
241	-	0	3.42095 Hartree
242	-	0	3.45326 Hartree
243	-	0	3.46782 Hartree
244	-	0	3.48201 Hartree
245	-	0	3.50274 Hartree
246	-	0	3.51930 Hartree
247	-	0	3.53494 Hartree
248	-	0	3.55747 Hartree
249	-	0	3.57669 Hartree
250	-	0	3.60033 Hartree
251	-	0	3.61808 Hartree
252	-	0	3.64715 Hartree
253	-	0	3.66682 Hartree
254	-	0	3.69250 Hartree
255	-	0	3.73095 Hartree
256	-	0	3.76451 Hartree
257	-	0	3.80919 Hartree
258	-	0	3.93259 Hartree
259	-	0	3.94319 Hartree
260	-	0	4.05031 Hartree
261	-	0	4.18489 Hartree
262	-	0	4.20456 Hartree
263	-	0	4.21072 Hartree
264	-	0	4.22603 Hartree
265	-	0	4.22923 Hartree
266	-	0	4.25877 Hartree
267	-	0	4.26160 Hartree
268	-	0	4.39939 Hartree
269	-	0	4.48477 Hartree
270	-	0	4.50558 Hartree
271	-	0	5.02274 Hartree
272	-	0	5.06797 Hartree
273	-	0	5.09898 Hartree
274	-	0	5.29602 Hartree
275	-	0	5.32559 Hartree
276	-	0	5.42340 Hartree
277	-	0	5.77583 Hartree
278	-	0	5.98963 Hartree
279	-	0	6.09571 Hartree
280	-	0	6.78180 Hartree
281	-	0	6.81431 Hartree
282	-	0	6.85177 Hartree
283	-	0	6.88695 Hartree
284	-	0	6.95873 Hartree
285	-	0	7.01759 Hartree
286	-	0	7.02110 Hartree
287	-	0	7.07424 Hartree
288	-	0	7.13359 Hartree
289	-	0	7.21650 Hartree
290	-	0	7.22197 Hartree
291	-	0	7.24106 Hartree
292	-	0	7.26399 Hartree
293	-	0	7.45442 Hartree
294	-	0	7.50029 Hartree
295	-	0	23.90734 Hartree
296	-	0	23.92261 Hartree
297	-	0	23.96766 Hartree
298	-	0	24.00702 Hartree
299	-	0	24.04051 Hartree
300	-	0	24.19497 Hartree
301	-	0	49.98590 Hartree
302	-	0	50.00661 Hartree
303	-	0	50.01960 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.66756
2	C	0.59654
3	C	-0.56403
4	C	0.83763
5	O	-0.56925
6	C	-0.03542
7	C	-0.58946
8	H	0.20720
9	H	0.20234
10	H	0.20712
11	H	0.19035
12	H	0.18452
13	O	-0.60251
14	H	0.23852
15	H	0.24020
16	O	-0.54805
17	H	0.22830
18	H	0.21729
19	H	0.22626

Natural Atomic Orbitals

Display Range		- / 303
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999260898	-10.047377825 Hartree
2	C1 Val(2S)	1.116612687	-0.284287151 Hartree
3	C1 Ryd(4S)	0.000311778	1.042662524 Hartree
4	C1 Ryd(3S)	0.000248155	0.677705105 Hartree
5	C1 Ryd(5S)	0.000001327	23.278916522 Hartree
6	C1 Val(2p)	1.112455509	-0.127125368 Hartree
7	C1 Ryd(4p)	0.001266876	0.590816354 Hartree
8	C1 Ryd(3p)	0.000278000	0.261354805 Hartree
9	C1 Ryd(5p)	0.000071999	2.871960063 Hartree
10	C1 Val(2p)	1.220209222	-0.125026259 Hartree
11	C1 Ryd(4p)	0.001015899	0.605548952 Hartree
12	C1 Ryd(3p)	0.000087030	0.249892893 Hartree
13	C1 Ryd(5p)	0.000027698	3.058462242 Hartree
14	C1 Val(2p)	1.207850773	-0.121539821 Hartree
15	C1 Ryd(4p)	0.001603360	0.617319408 Hartree
16	C1 Ryd(3p)	0.000061493	0.276034033 Hartree
17	C1 Ryd(5p)	0.000020133	3.029192915 Hartree
18	C1 Ryd(3d)	0.000891737	1.540054667 Hartree
19	C1 Ryd(4d)	0.000108311	3.022736129 Hartree
20	C1 Ryd(3d)	0.000613847	1.534118467 Hartree
21	C1 Ryd(4d)	0.000122899	2.973599220 Hartree
22	C1 Ryd(3d)	0.000791254	1.537497526 Hartree
23	C1 Ryd(4d)	0.000042614	3.016287243 Hartree
24	C1 Ryd(3d)	0.001671016	1.637274255 Hartree
25	C1 Ryd(4d)	0.000085679	3.051353324 Hartree
26	C1 Ryd(3d)	0.001789132	1.654466025 Hartree
27	C1 Ryd(4d)	0.000061397	3.107654451 Hartree
28	C2 Cor(1S)	1.999418516	-10.159776923 Hartree
29	C2 Val(2S)	0.860243449	-0.189181675 Hartree
30	C2 Ryd(3S)	0.005124966	0.720166171 Hartree
31	C2 Ryd(4S)	0.000108014	4.960456925 Hartree
32	C2 Ryd(5S)	0.000017690	18.519581551 Hartree
33	C2 Val(2p)	0.951675425	-0.075664250 Hartree
34	C2 Ryd(4p)	0.004902340	1.228783088 Hartree
35	C2 Ryd(3p)	0.000427568	0.612631757 Hartree
36	C2 Ryd(5p)	0.000150811	2.399337325 Hartree
37	C2 Val(2p)	0.775892775	-0.097445230 Hartree
38	C2 Ryd(4p)	0.004891798	0.855365433 Hartree
39	C2 Ryd(3p)	0.000526826	0.476255422 Hartree
40	C2 Ryd(5p)	0.000161116	2.452362099 Hartree
41	C2 Val(2p)	0.782405353	-0.050467912 Hartree
42	C2 Ryd(4p)	0.011627561	0.911298456 Hartree
43	C2 Ryd(3p)	0.000516885	0.497431874 Hartree
44	C2 Ryd(5p)	0.000102068	2.550961092 Hartree
45	C2 Ryd(4d)	0.000734249	2.792369783 Hartree
46	C2 Ryd(3d)	0.000051643	2.669205338 Hartree
47	C2 Ryd(4d)	0.001345676	3.041315669 Hartree
48	C2 Ryd(3d)	0.000037650	2.900426741 Hartree
49	C2 Ryd(4d)	0.000804034	3.016715072 Hartree
50	C2 Ryd(3d)	0.000087376	2.631601924 Hartree
51	C2 Ryd(4d)	0.000890178	2.851486356 Hartree
52	C2 Ryd(3d)	0.000036998	2.801818628 Hartree
53	C2 Ryd(4d)	0.001217479	3.001605576 Hartree
54	C2 Ryd(3d)	0.000058707	2.704468809 Hartree
55	C3 Cor(1S)	1.999091411	-10.064246748 Hartree
56	C3 Val(2S)	1.080687239	-0.274654151 Hartree
57	C3 Ryd(4S)	0.001044924	1.336187209 Hartree
58	C3 Ryd(3S)	0.000154847	1.209543810 Hartree
59	C3 Ryd(5S)	0.000002476	22.876920042 Hartree
60	C3 Val(2p)	1.106288645	-0.130613685 Hartree
61	C3 Ryd(4p)	0.003374767	0.793108519 Hartree
62	C3 Ryd(3p)	0.000222678	0.516792490 Hartree
63	C3 Ryd(5p)	0.000138146	3.017907339 Hartree
64	C3 Val(2p)	1.188980237	-0.128573098 Hartree
65	C3 Ryd(4p)	0.003208550	0.766326875 Hartree
66	C3 Ryd(3p)	0.000115971	0.369104339 Hartree
67	C3 Ryd(5p)	0.000068198	3.082341466 Hartree
68	C3 Val(2p)	1.171164404	-0.135137149 Hartree
69	C3 Ryd(4p)	0.001859691	0.643226662 Hartree
70	C3 Ryd(3p)	0.000143722	0.291261071 Hartree
71	C3 Ryd(5p)	0.000077072	3.032906766 Hartree
72	C3 Ryd(3d)	0.001472672	1.438877847 Hartree
73	C3 Ryd(4d)	0.000182920	3.373889205 Hartree
74	C3 Ryd(3d)	0.001222069	1.526080389 Hartree
75	C3 Ryd(4d)	0.000150211	3.349596920 Hartree
76	C3 Ryd(3d)	0.001457639	1.437931523 Hartree
77	C3 Ryd(4d)	0.000141667	3.374708907 Hartree
78	C3 Ryd(3d)	0.001536591	1.434599691 Hartree
79	C3 Ryd(4d)	0.000165726	3.292541472 Hartree
80	C3 Ryd(3d)	0.000912762	1.327995126 Hartree
81	C3 Ryd(4d)	0.000167113	3.313637400 Hartree
82	C4 Cor(1S)	1.999418078	-10.190287114 Hartree
83	C4 Val(2S)	0.761072134	-0.139400657 Hartree
84	C4 Ryd(3S)	0.004418824	0.857623938 Hartree
85	C4 Ryd(4S)	0.000129627	5.289254227 Hartree
86	C4 Ryd(5S)	0.000039467	18.002451855 Hartree
87	C4 Val(2p)	0.857845892	-0.061787506 Hartree
88	C4 Ryd(4p)	0.004831159	1.404403616 Hartree
89	C4 Ryd(3p)	0.000541761	0.553350789 Hartree
90	C4 Ryd(5p)	0.000151272	2.272551515 Hartree
91	C4 Val(2p)	0.728099633	-0.033172817 Hartree
92	C4 Ryd(4p)	0.015224764	1.033912275 Hartree
93	C4 Ryd(3p)	0.000370108	0.450827392 Hartree
94	C4 Ryd(5p)	0.000167936	2.589445675 Hartree
95	C4 Val(2p)	0.774361099	-0.092848007 Hartree
96	C4 Ryd(4p)	0.007761873	0.969662684 Hartree
97	C4 Ryd(3p)	0.000379081	0.441882675 Hartree
98	C4 Ryd(5p)	0.000174559	2.457663280 Hartree
99	C4 Ryd(4d)	0.001852259	3.194492498 Hartree
100	C4 Ryd(3d)	0.000088394	2.993791636 Hartree
101	C4 Ryd(4d)	0.001207364	2.841377168 Hartree
102	C4 Ryd(3d)	0.000082499	2.812266771 Hartree
103	C4 Ryd(4d)	0.001055017	3.125704019 Hartree
104	C4 Ryd(3d)	0.000135850	2.856140711 Hartree
105	C4 Ryd(3d)	0.001552328	3.106903645 Hartree
106	C4 Ryd(4d)	0.000087390	3.107849732 Hartree
107	C4 Ryd(4d)	0.001232750	2.817781991 Hartree
108	C4 Ryd(3d)	0.000088710	2.714871977 Hartree
109	O5 Cor(1S)	1.999701819	-18.967055686 Hartree
110	O5 Val(2S)	1.627358027	-0.897624858 Hartree
111	O5 Ryd(3S)	0.003998806	1.122693236 Hartree
112	O5 Ryd(4S)	0.000203107	1.321321443 Hartree
113	O5 Ryd(5S)	0.000000764	49.464638279 Hartree
114	O5 Val(2p)	1.437761053	-0.325761615 Hartree
115	O5 Ryd(3p)	0.002181808	1.102717005 Hartree
116	O5 Ryd(4p)	0.000687516	1.248442592 Hartree
117	O5 Ryd(5p)	0.000062843	4.899624438 Hartree
118	O5 Val(2p)	1.720555907	-0.345457383 Hartree
119	O5 Ryd(3p)	0.003183998	0.689461371 Hartree
120	O5 Ryd(4p)	0.000607548	0.916193698 Hartree
121	O5 Ryd(5p)	0.000097005	5.079634987 Hartree
122	O5 Val(2p)	1.757131223	-0.337207538 Hartree
123	O5 Ryd(3p)	0.002591498	0.627246784 Hartree
124	O5 Ryd(4p)	0.000619019	0.890163116 Hartree
125	O5 Ryd(5p)	0.000034270	4.960173448 Hartree
126	O5 Ryd(3d)	0.002898757	2.008640704 Hartree
127	O5 Ryd(4d)	0.000061627	7.036588950 Hartree
128	O5 Ryd(3d)	0.001945138	1.875452339 Hartree
129	O5 Ryd(4d)	0.000048332	6.970397644 Hartree
130	O5 Ryd(3d)	0.002878999	1.727186545 Hartree
131	O5 Ryd(4d)	0.000028133	6.876611665 Hartree
132	O5 Ryd(3d)	0.002450756	1.878776740 Hartree
133	O5 Ryd(4d)	0.000063073	6.989939260 Hartree
134	O5 Ryd(3d)	0.002082810	1.730513610 Hartree
135	O5 Ryd(4d)	0.000019682	6.890894662 Hartree
136	C6 Cor(1S)	1.999215229	-10.105574926 Hartree
137	C6 Val(2S)	1.026666855	-0.260730951 Hartree
138	C6 Ryd(3S)	0.004031052	0.952569378 Hartree
139	C6 Ryd(4S)	0.000154173	1.463178970 Hartree
140	C6 Ryd(5S)	0.000003319	22.727146523 Hartree
141	C6 Val(2p)	0.767635579	-0.080486238 Hartree
142	C6 Ryd(4p)	0.001977544	0.769540905 Hartree
143	C6 Ryd(3p)	0.000492766	0.427914608 Hartree
144	C6 Ryd(5p)	0.000139356	2.942604044 Hartree
145	C6 Val(2p)	1.126336850	-0.106916872 Hartree
146	C6 Ryd(4p)	0.002608473	0.771898975 Hartree
147	C6 Ryd(3p)	0.000328775	0.427889285 Hartree
148	C6 Ryd(5p)	0.000188917	2.852671964 Hartree
149	C6 Val(2p)	1.096584907	-0.101850203 Hartree
150	C6 Ryd(4p)	0.001842980	0.671789644 Hartree
151	C6 Ryd(3p)	0.000281482	0.436091179 Hartree
152	C6 Ryd(5p)	0.000133324	2.925699865 Hartree
153	C6 Ryd(3d)	0.001156064	2.050958770 Hartree
154	C6 Ryd(4d)	0.000141990	2.936262534 Hartree
155	C6 Ryd(3d)	0.001105391	1.968882152 Hartree
156	C6 Ryd(4d)	0.000137587	2.832720276 Hartree
157	C6 Ryd(3d)	0.000621622	1.892626277 Hartree
158	C6 Ryd(4d)	0.000173167	2.765917872 Hartree
159	C6 Ryd(3d)	0.001470485	2.017030290 Hartree
160	C6 Ryd(4d)	0.000141215	2.949555626 Hartree
161	C6 Ryd(3d)	0.001786382	2.020676058 Hartree
162	C6 Ryd(4d)	0.000060058	2.934351645 Hartree
163	C7 Cor(1S)	1.999360669	-10.030858486 Hartree
164	C7 Val(2S)	1.095275579	-0.266463113 Hartree
165	C7 Ryd(3S)	0.000996836	0.807572079 Hartree
166	C7 Ryd(4S)	0.000192539	0.878365464 Hartree
167	C7 Ryd(5S)	0.000000597	23.124401967 Hartree
168	C7 Val(2p)	1.160555654	-0.102276555 Hartree
169	C7 Ryd(4p)	0.001770608	0.649791512 Hartree
170	C7 Ryd(3p)	0.000134897	0.323393873 Hartree
171	C7 Ryd(5p)	0.000048329	3.103920377 Hartree
172	C7 Val(2p)	1.125727514	-0.101089985 Hartree
173	C7 Ryd(4p)	0.000865890	0.585877619 Hartree
174	C7 Ryd(3p)	0.000191822	0.247910157 Hartree
175	C7 Ryd(5p)	0.000090209	3.052573529 Hartree
176	C7 Val(2p)	1.198134384	-0.100826425 Hartree
177	C7 Ryd(4p)	0.000971377	0.587338851 Hartree
178	C7 Ryd(3p)	0.000088912	0.245668283 Hartree
179	C7 Ryd(5p)	0.000029521	3.105643252 Hartree
180	C7 Ryd(3d)	0.001229760	1.934088868 Hartree
181	C7 Ryd(4d)	0.000037065	2.927914345 Hartree
182	C7 Ryd(3d)	0.000795747	1.759550147 Hartree
183	C7 Ryd(4d)	0.000047864	2.781544211 Hartree
184	C7 Ryd(3d)	0.000483836	1.706164457 Hartree
185	C7 Ryd(4d)	0.000034104	2.705239390 Hartree
186	C7 Ryd(3d)	0.000731221	1.811851536 Hartree
187	C7 Ryd(4d)	0.000080118	2.822473421 Hartree
188	C7 Ryd(3d)	0.001549422	1.928459945 Hartree
189	C7 Ryd(4d)	0.000031693	2.959778530 Hartree
190	H8 Val(1S)	0.791719367	0.021928728 Hartree
191	H8 Ryd(2S)	0.000488114	0.711401240 Hartree
192	H8 Ryd(3S)	0.000095652	2.037141120 Hartree
193	H8 Ryd(2p)	0.000247031	2.696701860 Hartree
194	H8 Ryd(2p)	0.000121959	2.021299107 Hartree
195	H8 Ryd(2p)	0.000124277	2.105544494 Hartree
196	H9 Val(1S)	0.796078715	0.027327113 Hartree
197	H9 Ryd(2S)	0.000931535	0.896365076 Hartree
198	H9 Ryd(3S)	0.000166457	1.875333809 Hartree
199	H9 Ryd(2p)	0.000119418	2.017948137 Hartree
200	H9 Ryd(2p)	0.000101969	2.021895093 Hartree
201	H9 Ryd(2p)	0.000261771	2.793644573 Hartree
202	H10 Val(1S)	0.791328689	0.031410357 Hartree
203	H10 Ryd(2S)	0.000903914	0.943286486 Hartree
204	H10 Ryd(3S)	0.000158629	1.838486965 Hartree
205	H10 Ryd(2p)	0.000138059	2.145034543 Hartree
206	H10 Ryd(2p)	0.000234618	2.664496027 Hartree
207	H10 Ryd(2p)	0.000111317	2.026828652 Hartree
208	H11 Val(1S)	0.807655076	0.021107208 Hartree
209	H11 Ryd(2S)	0.001209898	0.730589963 Hartree
210	H11 Ryd(3S)	0.000223318	2.206322356 Hartree
211	H11 Ryd(2p)	0.000092400	2.216734550 Hartree
212	H11 Ryd(2p)	0.000141804	2.110288503 Hartree
213	H11 Ryd(2p)	0.000323912	2.922706159 Hartree
214	H12 Val(1S)	0.813466140	0.016260204 Hartree
215	H12 Ryd(2S)	0.001194603	0.698000947 Hartree
216	H12 Ryd(3S)	0.000247484	2.179068106 Hartree
217	H12 Ryd(2p)	0.000164885	2.375760572 Hartree
218	H12 Ryd(2p)	0.000310894	2.736741306 Hartree
219	H12 Ryd(2p)	0.000096091	2.123744041 Hartree
220	O13 Cor(1S)	1.999732684	-18.843208476 Hartree
221	O13 Val(2S)	1.699683073	-0.897176356 Hartree
222	O13 Ryd(4S)	0.000380587	2.000744542 Hartree
223	O13 Ryd(3S)	0.000166418	1.289446391 Hartree
224	O13 Ryd(5S)	0.000000247	49.502324614 Hartree
225	O13 Val(2p)	1.804880319	-0.266708259 Hartree
226	O13 Ryd(3p)	0.002738265	0.653483100 Hartree
227	O13 Ryd(4p)	0.000098123	1.241536310 Hartree
228	O13 Ryd(5p)	0.000009017	5.087050074 Hartree
229	O13 Val(2p)	1.571646354	-0.291921632 Hartree
230	O13 Ryd(3p)	0.000883499	0.633705594 Hartree
231	O13 Ryd(4p)	0.000098281	1.279162431 Hartree
232	O13 Ryd(5p)	0.000061745	5.239920937 Hartree
233	O13 Val(2p)	1.499109476	-0.272988089 Hartree
234	O13 Ryd(3p)	0.001019775	0.590542324 Hartree
235	O13 Ryd(4p)	0.000079307	1.174454657 Hartree
236	O13 Ryd(5p)	0.000034838	5.057265591 Hartree
237	O13 Ryd(3d)	0.004296364	1.737202505 Hartree
238	O13 Ryd(4d)	0.000052677	6.926496924 Hartree
239	O13 Ryd(3d)	0.002304542	1.638001890 Hartree
240	O13 Ryd(4d)	0.000034602	6.841990919 Hartree
241	O13 Ryd(3d)	0.006455033	1.992349918 Hartree
242	O13 Ryd(4d)	0.000026365	6.991432393 Hartree
243	O13 Ryd(3d)	0.004534139	1.781646682 Hartree
244	O13 Ryd(4d)	0.000032990	6.908090701 Hartree
245	O13 Ryd(3d)	0.004128261	1.606596654 Hartree
246	O13 Ryd(4d)	0.000026438	6.858806823 Hartree
247	H14 Val(1S)	0.759954088	0.012336861 Hartree
248	H14 Ryd(2S)	0.000897008	0.735019811 Hartree
249	H14 Ryd(3S)	0.000102471	2.121166689 Hartree
250	H14 Ryd(2p)	0.000148659	2.267937845 Hartree
251	H14 Ryd(2p)	0.000254523	2.660985620 Hartree
252	H14 Ryd(2p)	0.000119206	2.065734252 Hartree
253	H15 Val(1S)	0.758114708	0.007125102 Hartree
254	H15 Ryd(2S)	0.001069944	0.848195528 Hartree
255	H15 Ryd(3S)	0.000130939	2.005616771 Hartree
256	H15 Ryd(2p)	0.000122869	2.096590735 Hartree
257	H15 Ryd(2p)	0.000125350	2.143748302 Hartree
258	H15 Ryd(2p)	0.000237971	2.726282824 Hartree
259	O16 Cor(1S)	1.999737721	-18.855156625 Hartree
260	O16 Val(2S)	1.691051306	-0.905143819 Hartree
261	O16 Ryd(4S)	0.000509804	1.529593419 Hartree
262	O16 Ryd(3S)	0.000112294	1.389834228 Hartree
263	O16 Ryd(5S)	0.000000304	49.499795802 Hartree
264	O16 Val(2p)	1.800726968	-0.280531196 Hartree
265	O16 Ryd(3p)	0.005132388	0.697552666 Hartree
266	O16 Ryd(4p)	0.000092525	1.173314113 Hartree
267	O16 Ryd(5p)	0.000013741	5.187823587 Hartree
268	O16 Val(2p)	1.496471507	-0.276933012 Hartree
269	O16 Ryd(3p)	0.001634656	0.603736616 Hartree
270	O16 Ryd(4p)	0.000070830	1.036649576 Hartree
271	O16 Ryd(5p)	0.000021896	5.107521437 Hartree
272	O16 Val(2p)	1.530867332	-0.304293627 Hartree
273	O16 Ryd(3p)	0.000835876	0.599668754 Hartree
274	O16 Ryd(4p)	0.000088186	1.208301715 Hartree
275	O16 Ryd(5p)	0.000053071	5.312194064 Hartree
276	O16 Ryd(3d)	0.002115209	1.603363880 Hartree
277	O16 Ryd(4d)	0.000012452	6.805679938 Hartree
278	O16 Ryd(3d)	0.004853988	1.811902876 Hartree
279	O16 Ryd(4d)	0.000049602	6.938465513 Hartree
280	O16 Ryd(3d)	0.005500841	1.871987637 Hartree
281	O16 Ryd(4d)	0.000026658	6.951584536 Hartree
282	O16 Ryd(3d)	0.001794792	1.611612155 Hartree
283	O16 Ryd(4d)	0.000025953	6.823099215 Hartree
284	O16 Ryd(3d)	0.006232373	1.773130050 Hartree
285	O16 Ryd(4d)	0.000018190	6.919192504 Hartree
286	H17 Val(1S)	0.769797546	0.026741329 Hartree
287	H17 Ryd(2S)	0.001329100	0.863461417 Hartree
288	H17 Ryd(3S)	0.000090249	1.883100722 Hartree
289	H17 Ryd(2p)	0.000131781	2.192971539 Hartree
290	H17 Ryd(2p)	0.000184487	2.347411737 Hartree
291	H17 Ryd(2p)	0.000166805	2.177802609 Hartree
292	H18 Val(1S)	0.781404172	0.004205787 Hartree
293	H18 Ryd(2S)	0.000768332	0.559507039 Hartree
294	H18 Ryd(3S)	0.000073059	2.182190685 Hartree
295	H18 Ryd(2p)	0.000123654	1.977502013 Hartree
296	H18 Ryd(2p)	0.000117827	1.968758006 Hartree
297	H18 Ryd(2p)	0.000223461	2.731834809 Hartree
298	H19 Val(1S)	0.772473782	0.005805729 Hartree
299	H19 Ryd(2S)	0.000718566	0.603715845 Hartree
300	H19 Ryd(3S)	0.000080053	2.147640792 Hartree
301	H19 Ryd(2p)	0.000164875	2.179612058 Hartree
302	H19 Ryd(2p)	0.000197115	2.556794216 Hartree
303	H19 Ryd(2p)	0.000110245	1.907485327 Hartree

Natural Hybrid Orbitals

Display Range		- / 303
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.14%)p2.55(71.71%)d0.01(0.16%)	1.041995551	-0.146277752 Hartree
2	BD(1)C2(C1) 2s(35.28%)p1.83(64.68%)d0.00(0.04%)	1.003279073	-0.145907769 Hartree
3	BD(1)C1(H17) 1s(24.86%)p3.02(75.07%)d0.00(0.07%)	1.221876289	-0.164586576 Hartree
4	BD(1)H17(C1) 17s(99.98%)p0.00(0.02%)	0.769991220	0.028456218 Hartree
5	BD(1)C1(H18) 1s(23.72%)p3.21(76.18%)d0.00(0.11%)	1.198927218	-0.166094268 Hartree
6	BD(1)H18(C1) 18s(99.98%)p0.00(0.02%)	0.781584464	0.005660035 Hartree
7	BD(1)C1(H19) 1s(23.25%)p3.30(76.64%)d0.00(0.11%)	1.200784399	-0.166812653 Hartree
8	BD(1)H19(C1) 19s(99.98%)p0.00(0.02%)	0.772646996	0.007148481 Hartree
9	BD(1)C2(C3) 2s(33.51%)p1.98(66.44%)d0.00(0.04%)	0.971774242	-0.137694185 Hartree
10	BD(1)C3(C2) 3s(26.93%)p2.71(72.96%)d0.00(0.11%)	1.074578817	-0.157645402 Hartree
11	BD(1)C2(O16) 2s(31.22%)p2.20(68.66%)d0.00(0.12%)	0.690349661	0.028955968 Hartree
12	BD(1)O16(C2) 16s(43.50%)p1.29(55.99%)d0.01(0.51%)	1.320815026	-0.524015557 Hartree
13	BD(2)C2(O16) 2s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.712360563	-0.129267279 Hartree
14	BD(2)O16(C2) 16s(0.00%)p1.00(99.58%)d0.00(0.42%)	1.359010310	-0.263140135 Hartree
15	BD(1)C3(C4) 3s(26.91%)p2.71(72.94%)d0.01(0.14%)	1.054573206	-0.157188038 Hartree
16	BD(1)C4(C3) 4s(37.53%)p1.66(62.43%)d0.00(0.04%)	0.981640735	-0.137346454 Hartree
17	BD(1)C3(H14) 3s(23.21%)p3.31(76.71%)d0.00(0.08%)	1.213244818	-0.168386545 Hartree
18	BD(1)H14(C3) 14s(99.97%)p0.00(0.03%)	0.760153164	0.013826283 Hartree
19	BD(1)C3(H15) 3s(22.94%)p3.36(76.97%)d0.00(0.09%)	1.210402030	-0.170667281 Hartree
20	BD(1)H15(C3) 15s(99.98%)p0.00(0.02%)	0.758301523	0.008773568 Hartree
21	BD(1)C4(O5) 4s(28.04%)p2.56(71.82%)d0.00(0.14%)	0.688264844	-0.050019983 Hartree
22	BD(1)O5(C4) 5s(32.68%)p2.05(67.06%)d0.01(0.26%)	1.406295966	-0.512878490 Hartree
23	BD(1)C4(O13) 4s(34.40%)p1.90(65.50%)d0.00(0.11%)	0.706469322	0.020564934 Hartree
24	BD(1)O13(C4) 13s(41.64%)p1.39(57.84%)d0.01(0.53%)	1.312594902	-0.502486900 Hartree
25	BD(2)C4(O13) 4s(0.06%)p99.99(99.77%)d2.68(0.17%)	0.751262374	-0.128784607 Hartree
26	BD(2)O13(C4) 13s(0.09%)p99.99(99.51%)d4.68(0.41%)	1.455634703	-0.258286677 Hartree
27	BD(1)O5(C6) 5s(28.19%)p2.54(71.64%)d0.01(0.17%)	1.396472517	-0.483413636 Hartree
28	BD(1)C6(O5) 6s(19.40%)p4.14(80.41%)d0.01(0.19%)	0.626319818	-0.084099504 Hartree
29	BD(1)C6(C7) 6s(31.01%)p2.22(68.90%)d0.00(0.08%)	1.010450701	-0.132247786 Hartree
30	BD(1)C7(C6) 7s(29.04%)p2.44(70.84%)d0.00(0.12%)	0.987656755	-0.122440438 Hartree
31	BD(1)C6(H11) 6s(24.96%)p3.00(74.92%)d0.00(0.12%)	1.196982914	-0.154350090 Hartree
32	BD(1)H11(C6) 11s(99.97%)p0.00(0.03%)	0.807930263	0.023610963 Hartree
33	BD(1)C6(H12) 6s(24.88%)p3.01(75.00%)d0.00(0.12%)	1.191867634	-0.154433544 Hartree
34	BD(1)H12(C6) 12s(99.97%)p0.00(0.03%)	0.813746036	0.018748161 Hartree
35	BD(1)C7(H8) 7s(23.24%)p3.30(76.67%)d0.00(0.10%)	1.193783695	-0.143073374 Hartree
36	BD(1)H8(C7) 8s(99.97%)p0.00(0.03%)	0.791942528	0.023195781 Hartree
37	BD(1)C7(H9) 7s(23.84%)p3.19(76.07%)d0.00(0.09%)	1.200092245	-0.144837880 Hartree
38	BD(1)H9(C7) 9s(99.97%)p0.00(0.03%)	0.796290716	0.029177287 Hartree
39	BD(1)C7(H10) 7s(23.93%)p3.17(75.98%)d0.00(0.09%)	1.204621431	-0.144989690 Hartree
40	BD(1)H10(C7) 10s(99.97%)p0.00(0.03%)	0.791537665	0.033231753 Hartree
41	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999257844	-10.047459996 Hartree
42	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999419183	-10.159508605 Hartree
43	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999085687	-10.064399716 Hartree
44	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999416006	-10.190318728 Hartree
45	CR(1)O5 s(100.00%)	1.999701664	-18.967691555 Hartree
46	CR(1)C6 s(100.00%)	1.999212264	-10.105558951 Hartree
47	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999358078	-10.030709208 Hartree
48	CR(1)O13 s(100.00%)p0.00(0.00%)	1.999730722	-18.844687390 Hartree
49	CR(1)O16 s(100.00%)p0.00(0.00%)	1.999735868	-18.856621675 Hartree
50	LP(1)O5 s(39.07%)p1.56(60.81%)d0.00(0.12%)	1.966805325	-0.579051996 Hartree
51	LP(2)O5 s(0.02%)p99.99(99.82%)d10.23(0.17%)	1.786608750	-0.331328451 Hartree
52	LP(1)O13 s(58.22%)p0.72(41.68%)d0.00(0.10%)	1.978364931	-0.698994596 Hartree
53	LP(2)O13 s(0.00%)p1.00(99.66%)d0.00(0.34%)	1.851033555	-0.269692299 Hartree
54	LP(1)O16 s(56.44%)p0.77(43.44%)d0.00(0.11%)	1.977431183	-0.699542190 Hartree
55	LP(2)O16 s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.883711295	-0.279948874 Hartree
56	RY*(1)C1 s(3.36%)p27.77(93.16%)d1.04(3.48%)	0.002357182	0.775700024 Hartree
57	RY*(2)C1 s(20.87%)p2.40(50.05%)d1.39(29.07%)	0.001214337	0.789176150 Hartree
58	RY*(3)C1 s(7.30%)p6.30(45.98%)d6.40(46.72%)	0.000372017	1.022664035 Hartree
59	RY*(4)C1 s(1.56%)p22.10(34.46%)d41.03(63.98%)	0.000293450	0.947333636 Hartree
60	RY*(5)C1 s(2.62%)p8.69(22.73%)d28.55(74.65%)	0.000180690	1.253246909 Hartree
61	RY*(6)C1 s(34.38%)p1.51(51.90%)d0.40(13.72%)	0.000111925	0.962993483 Hartree
62	RY*(7)C1 s(1.29%)p46.61(60.07%)d29.98(38.64%)	0.000074261	2.680683731 Hartree
63	RY*(8)C1 s(16.13%)p1.84(29.61%)d3.36(54.26%)	0.000033296	1.196577295 Hartree
64	RY*(9)C1 s(6.58%)p6.29(41.37%)d7.91(52.05%)	0.000032938	1.167759477 Hartree
65	RY*(10)C1 s(53.28%)p0.40(21.40%)d0.48(25.32%)	0.000010561	0.879100899 Hartree
66	RY*(11)C1 s(1.74%)p39.97(69.36%)d16.66(28.90%)	0.000018726	0.611545599 Hartree
67	RY*(12)C1 s(0.12%)p99.99(94.07%)d46.76(5.81%)	0.000001391	2.863860368 Hartree
68	RY*(13)C1 s(28.26%)p2.22(62.69%)d0.32(9.05%)	0.000004441	0.852774879 Hartree
69	RY*(14)C1 s(0.11%)p50.82(5.40%)d99.99(94.49%)	0.000000678	3.013301110 Hartree
70	RY*(15)C1 s(98.42%)p0.01(1.40%)d0.00(0.18%)	0.000000040	22.973598936 Hartree
71	RY*(16)C1 s(0.19%)p29.52(5.70%)d99.99(94.11%)	0.000000403	3.100185481 Hartree
72	RY*(17)C1 s(7.16%)p2.43(17.40%)d10.54(75.44%)	0.000002553	1.624125209 Hartree
73	RY*(18)C1 s(0.61%)p13.13(7.96%)d99.99(91.44%)	0.000001826	3.030742607 Hartree
74	RY*(19)C1 s(1.46%)p65.05(95.26%)d2.24(3.28%)	0.000001222	2.952089976 Hartree
75	RY*(20)C1 s(5.93%)p0.51(3.02%)d15.35(91.05%)	0.000000676	3.220055136 Hartree
76	RY*(21)C1 s(8.50%)p9.65(82.08%)d1.11(9.42%)	0.000005348	0.570392630 Hartree
77	RY*(22)C1 s(0.18%)p30.20(5.31%)d99.99(94.51%)	0.000001461	3.132874370 Hartree
78	RY*(1)C2 s(17.21%)p4.80(82.68%)d0.01(0.11%)	0.016476042	0.877278814 Hartree
79	RY*(2)C2 s(2.07%)p34.70(71.88%)d12.58(26.05%)	0.004526673	1.615111160 Hartree
80	RY*(3)C2 s(0.34%)p99.99(47.40%)d99.99(52.27%)	0.001649118	2.092327993 Hartree
81	RY*(4)C2 s(0.00%)p1.00(56.31%)d0.78(43.68%)	0.001555341	1.404578395 Hartree
82	RY*(5)C2 s(3.25%)p13.68(44.43%)d16.12(52.33%)	0.000827357	1.926128461 Hartree
83	RY*(6)C2 s(20.31%)p0.38(7.68%)d3.55(72.01%)	0.000397991	1.751601627 Hartree
84	RY*(7)C2 s(18.90%)p3.30(62.37%)d0.99(18.73%)	0.000267116	1.883406853 Hartree
85	RY*(8)C2 s(41.69%)p0.64(26.49%)d0.76(31.81%)	0.000234176	1.924250639 Hartree
86	RY*(9)C2 s(0.39%)p99.99(53.68%)d99.99(45.93%)	0.000154317	1.303770304 Hartree
87	RY*(10)C2 s(56.62%)p0.28(15.91%)d0.49(27.47%)	0.000069469	5.717193515 Hartree
88	RY*(11)C2 s(6.51%)p9.40(61.24%)d4.95(32.25%)	0.000029009	2.907987464 Hartree
89	RY*(12)C2 s(21.39%)p1.99(42.52%)d1.69(36.10%)	0.000031781	1.555929724 Hartree
90	RY*(13)C2 s(1.93%)p31.14(59.97%)d19.79(38.11%)	0.000024194	1.990839770 Hartree
91	RY*(14)C2 s(3.09%)p2.71(8.37%)d28.65(88.54%)	0.000004511	2.799939066 Hartree
92	RY*(15)C2 s(84.45%)p0.08(7.08%)d0.10(8.47%)	0.000003149	15.121579874 Hartree
93	RY*(16)C2 s(0.43%)p20.12(8.60%)d99.99(90.98%)	0.000003588	2.913130361 Hartree
94	RY*(17)C2 s(12.08%)p2.66(32.18%)d4.62(55.75%)	0.000003870	2.257627585 Hartree
95	RY*(18)C2 s(3.88%)p1.93(7.48%)d22.83(88.64%)	0.000003394	2.643982716 Hartree
96	RY*(19)C2 s(2.56%)p34.14(87.25%)d3.99(10.20%)	0.000004846	3.462218482 Hartree
97	RY*(20)C2 s(1.02%)p13.24(13.56%)d83.41(85.42%)	0.000001273	2.830763775 Hartree
98	RY*(21)C2 s(1.33%)p70.12(92.94%)d4.33(5.73%)	0.000002918	2.842305972 Hartree
99	RY*(22)C2 s(0.54%)p19.28(10.37%)d99.99(89.09%)	0.000004294	2.744578420 Hartree
100	RY*(1)C3 s(0.10%)p99.99(93.12%)d65.34(6.78%)	0.004131935	0.951326290 Hartree
101	RY*(2)C3 s(0.82%)p99.99(95.62%)d4.36(3.56%)	0.002975766	0.838065077 Hartree
102	RY*(3)C3 s(25.07%)p2.36(59.03%)d0.63(15.90%)	0.001847912	0.829239528 Hartree
103	RY*(4)C3 s(33.02%)p0.45(14.86%)d1.58(52.12%)	0.001037730	1.006517407 Hartree
104	RY*(5)C3 s(17.98%)p0.47(8.46%)d4.09(73.56%)	0.000577416	1.323888279 Hartree
105	RY*(6)C3 s(6.14%)p2.24(13.74%)d13.04(80.12%)	0.000460485	1.039687594 Hartree
106	RY*(7)C3 s(1.56%)p11.42(17.83%)d51.61(80.60%)	0.000327399	1.328605135 Hartree
107	RY*(8)C3 s(1.59%)p35.01(55.73%)d26.82(42.68%)	0.000216368	1.275166591 Hartree
108	RY*(9)C3 s(11.49%)p2.63(30.17%)d5.08(58.34%)	0.000138447	1.365540449 Hartree
109	RY*(10)C3 s(1.99%)p31.27(62.10%)d18.08(35.92%)	0.000118247	2.538296204 Hartree
110	RY*(11)C3 s(0.48%)p58.03(27.93%)d99.99(71.59%)	0.000092523	2.810483098 Hartree
111	RY*(12)C3 s(1.00%)p90.72(91.17%)d7.79(7.83%)	0.000070235	2.279176418 Hartree
112	RY*(13)C3 s(1.49%)p32.36(48.11%)d33.91(50.41%)	0.000048760	1.944925944 Hartree
113	RY*(14)C3 s(66.15%)p0.19(12.78%)d0.32(21.06%)	0.000026741	1.560965922 Hartree
114	RY*(15)C3 s(1.34%)p38.80(51.90%)d34.95(46.76%)	0.000019485	1.748387705 Hartree
115	RY*(16)C3 s(0.85%)p68.82(58.78%)d47.27(40.37%)	0.000022552	1.157707417 Hartree
116	RY*(17)C3 s(4.60%)p13.28(61.11%)d7.45(34.29%)	0.000025806	3.593721906 Hartree
117	RY*(18)C3 s(11.64%)p0.67(7.78%)d6.93(80.58%)	0.000001545	3.070480346 Hartree
118	RY*(19)C3 s(95.07%)p0.04(3.41%)d0.02(1.53%)	0.000000152	22.353042933 Hartree
119	RY*(20)C3 s(10.81%)p0.88(9.49%)d7.37(79.70%)	0.000002283	3.302697094 Hartree
120	RY*(21)C3 s(6.23%)p10.30(64.17%)d4.75(29.60%)	0.000002152	2.399027322 Hartree
121	RY*(22)C3 s(0.60%)p22.03(13.14%)d99.99(86.27%)	0.000003848	3.073598562 Hartree
122	RY*(1)C4 s(6.75%)p13.75(92.84%)d0.06(0.41%)	0.018764929	1.081393228 Hartree
123	RY*(2)C4 s(18.10%)p3.42(61.97%)d1.10(19.93%)	0.005603295	1.549293571 Hartree
124	RY*(3)C4 s(11.59%)p6.69(77.54%)d0.94(10.88%)	0.003479766	1.020196921 Hartree
125	RY*(4)C4 s(0.04%)p99.99(15.21%)d99.99(84.75%)	0.002641721	2.350373365 Hartree
126	RY*(5)C4 s(4.30%)p5.40(23.24%)d16.84(72.46%)	0.002404498	2.687478896 Hartree
127	RY*(6)C4 s(5.92%)p3.27(19.34%)d12.62(74.74%)	0.000904677	2.449048273 Hartree
128	RY*(7)C4 s(30.34%)p1.54(46.84%)d0.75(22.82%)	0.000546132	1.383311615 Hartree
129	RY*(8)C4 s(36.99%)p0.53(19.43%)d1.18(43.58%)	0.000262081	1.278281183 Hartree
130	RY*(9)C4 s(10.60%)p2.53(26.81%)d5.90(62.59%)	0.000201673	3.134705351 Hartree
131	RY*(10)C4 s(10.20%)p6.30(64.23%)d2.51(25.57%)	0.000186458	1.482075920 Hartree
132	RY*(11)C4 s(5.34%)p12.49(66.68%)d5.24(27.98%)	0.000106320	1.585792441 Hartree
133	RY*(12)C4 s(35.79%)p1.05(37.51%)d0.75(26.70%)	0.000098773	8.144327579 Hartree
134	RY*(13)C4 s(0.27%)p99.99(82.19%)d64.33(17.53%)	0.000043062	1.141311217 Hartree
135	RY*(14)C4 s(13.89%)p4.27(59.28%)d1.93(26.83%)	0.000019732	4.713697312 Hartree
136	RY*(15)C4 s(4.63%)p16.62(76.99%)d3.97(18.38%)	0.000013935	2.644950986 Hartree
137	RY*(16)C4 s(0.81%)p8.16(6.62%)d99.99(92.57%)	0.000010589	3.038431026 Hartree
138	RY*(17)C4 s(78.67%)p0.11(8.37%)d0.16(12.96%)	0.000001901	9.381793737 Hartree
139	RY*(18)C4 s(10.34%)p0.51(5.24%)d8.16(84.42%)	0.000003514	3.774409831 Hartree
140	RY*(19)C4 s(7.50%)p0.35(2.61%)d11.99(89.89%)	0.000004896	3.712888890 Hartree
141	RY*(20)C4 s(2.30%)p3.39(7.81%)d39.01(89.89%)	0.000004741	3.510577651 Hartree
142	RY*(21)C4 s(0.54%)p99.99(90.52%)d16.43(8.94%)	0.000010985	2.833938670 Hartree
143	RY*(22)C4 s(5.04%)p1.82(9.19%)d17.01(85.77%)	0.000002874	2.964341142 Hartree
144	RY*(1)O5 s(47.57%)p1.02(48.70%)d0.08(3.73%)	0.005286662	0.749508179 Hartree
145	RY*(2)O5 s(1.00%)p95.69(95.54%)d3.47(3.46%)	0.002874040	0.802853783 Hartree
146	RY*(3)O5 s(0.60%)p99.99(95.53%)d6.44(3.87%)	0.001741227	1.081183765 Hartree
147	RY*(4)O5 s(43.52%)p1.12(48.64%)d0.18(7.85%)	0.001498976	1.198457679 Hartree
148	RY*(5)O5 s(4.57%)p16.94(77.48%)d3.92(17.94%)	0.000680481	1.268669982 Hartree
149	RY*(6)O5 s(19.75%)p2.96(58.39%)d1.11(21.86%)	0.000502617	1.975641692 Hartree
150	RY*(7)O5 s(1.49%)p47.17(70.11%)d19.11(28.40%)	0.000221383	1.204929574 Hartree
151	RY*(8)O5 s(12.06%)p2.73(32.88%)d4.57(55.06%)	0.000202642	2.373843724 Hartree
152	RY*(9)O5 s(25.99%)p0.47(12.13%)d2.38(61.88%)	0.000090734	3.101662327 Hartree
153	RY*(10)O5 s(7.94%)p6.38(50.66%)d5.21(41.39%)	0.000097051	2.089213083 Hartree
154	RY*(11)O5 s(0.08%)p99.99(13.32%)d99.99(86.60%)	0.000056790	2.405228928 Hartree
155	RY*(12)O5 s(2.81%)p4.96(13.96%)d29.58(83.23%)	0.000036759	2.089251989 Hartree
156	RY*(13)O5 s(12.41%)p1.12(13.88%)d5.94(73.71%)	0.000041924	4.176496810 Hartree
157	RY*(14)O5 s(0.49%)p48.03(23.72%)d99.99(75.79%)	0.000019508	3.155751029 Hartree
158	RY*(15)O5 s(99.67%)p0.00(0.09%)d0.00(0.24%)	0.000000076	49.446708356 Hartree
159	RY*(16)O5 s(7.91%)p9.81(77.57%)d1.84(14.52%)	0.000002434	4.148147147 Hartree
160	RY*(17)O5 s(1.45%)p59.05(85.82%)d8.76(12.73%)	0.000002231	4.598696438 Hartree
161	RY*(18)O5 s(0.73%)p3.54(2.58%)d99.99(96.70%)	0.000001750	6.513680792 Hartree
162	RY*(19)O5 s(7.58%)p9.54(72.36%)d2.64(20.06%)	0.000006466	4.170678545 Hartree
163	RY*(20)O5 s(1.32%)p2.35(3.10%)d72.47(95.58%)	0.000004085	6.638151625 Hartree
164	RY*(21)O5 s(1.06%)p3.23(3.42%)d90.25(95.52%)	0.000001364	6.426665885 Hartree
165	RY*(22)O5 s(0.04%)p22.42(0.81%)d99.99(99.15%)	0.000000097	6.693148234 Hartree
166	RY*(1)C6 s(24.86%)p2.73(67.90%)d0.29(7.24%)	0.003511016	1.053601261 Hartree
167	RY*(2)C6 s(15.68%)p4.24(66.42%)d1.14(17.89%)	0.002010546	0.992837591 Hartree
168	RY*(3)C6 s(13.03%)p5.03(65.48%)d1.65(21.49%)	0.001806885	1.062513555 Hartree
169	RY*(4)C6 s(7.45%)p6.62(49.30%)d5.80(43.25%)	0.001033908	1.523547689 Hartree
170	RY*(5)C6 s(3.36%)p12.62(42.37%)d16.16(54.27%)	0.000843867	1.203002323 Hartree
171	RY*(6)C6 s(0.41%)p94.90(39.20%)d99.99(60.39%)	0.000624715	1.656181475 Hartree
172	RY*(7)C6 s(31.63%)p1.49(47.10%)d0.67(21.27%)	0.000315467	2.064486149 Hartree
173	RY*(8)C6 s(2.22%)p17.83(39.60%)d26.19(58.18%)	0.000126215	1.110702159 Hartree
174	RY*(9)C6 s(28.05%)p0.73(20.58%)d1.83(51.36%)	0.000127194	1.729066364 Hartree
175	RY*(10)C6 s(15.62%)p3.73(58.26%)d1.67(26.12%)	0.000082133	1.001374833 Hartree
176	RY*(11)C6 s(12.23%)p5.50(67.24%)d1.68(20.53%)	0.000045607	1.747091529 Hartree
177	RY*(12)C6 s(11.80%)p6.21(73.31%)d1.26(14.89%)	0.000003859	2.157079294 Hartree
178	RY*(13)C6 s(6.15%)p14.53(89.40%)d0.72(4.45%)	0.000006368	2.105718162 Hartree
179	RY*(14)C6 s(0.10%)p99.99(11.68%)d99.99(88.22%)	0.000003129	2.824307318 Hartree
180	RY*(15)C6 s(98.39%)p0.01(1.28%)d0.00(0.33%)	0.000000629	22.739994779 Hartree
181	RY*(16)C6 s(0.32%)p19.65(6.32%)d99.99(93.36%)	0.000005780	2.857887538 Hartree
182	RY*(17)C6 s(2.30%)p8.15(18.72%)d34.38(78.99%)	0.000008493	1.575970825 Hartree
183	RY*(18)C6 s(3.16%)p3.41(10.77%)d27.21(86.06%)	0.000006911	2.795225589 Hartree
184	RY*(19)C6 s(17.23%)p4.45(76.75%)d0.35(6.02%)	0.000004702	2.393432400 Hartree
185	RY*(20)C6 s(3.04%)p4.56(13.85%)d27.38(83.12%)	0.000009866	2.682382983 Hartree
186	RY*(21)C6 s(1.26%)p24.21(30.41%)d54.41(68.33%)	0.000003130	1.864248164 Hartree
187	RY*(22)C6 s(1.45%)p3.31(4.81%)d64.56(93.74%)	0.000001792	2.572455544 Hartree
188	RY*(1)C7 s(9.68%)p8.97(86.76%)d0.37(3.57%)	0.002227865	0.826154422 Hartree
189	RY*(2)C7 s(0.05%)p99.99(79.34%)d99.99(20.61%)	0.000708221	1.007014890 Hartree
190	RY*(3)C7 s(28.77%)p2.34(67.41%)d0.13(3.83%)	0.000451382	1.664787449 Hartree
191	RY*(4)C7 s(42.13%)p1.15(48.43%)d0.22(9.44%)	0.000224377	0.792011286 Hartree
192	RY*(5)C7 s(12.67%)p2.53(32.08%)d4.36(55.25%)	0.000121705	1.073291757 Hartree
193	RY*(6)C7 s(10.30%)p2.78(28.64%)d5.93(61.07%)	0.000106449	1.138276052 Hartree
194	RY*(7)C7 s(54.90%)p0.80(43.74%)d0.02(1.36%)	0.000003130	1.518670161 Hartree
195	RY*(8)C7 s(9.97%)p8.96(89.35%)d0.07(0.67%)	0.000006404	0.257726732 Hartree
196	RY*(9)C7 s(12.78%)p6.77(86.54%)d0.05(0.68%)	0.000008742	1.109355427 Hartree
197	RY*(10)C7 s(2.86%)p12.76(36.48%)d21.23(60.66%)	0.000012319	1.234619475 Hartree
198	RY*(11)C7 s(4.76%)p19.82(94.42%)d0.17(0.82%)	0.000005539	2.905035372 Hartree
199	RY*(12)C7 s(1.42%)p68.96(97.78%)d0.57(0.80%)	0.000003226	2.974894680 Hartree
200	RY*(13)C7 s(0.93%)p20.76(19.40%)d85.25(79.66%)	0.000011021	1.612319493 Hartree
201	RY*(14)C7 s(0.94%)p8.52(8.01%)d96.80(91.05%)	0.000004409	3.095408890 Hartree
202	RY*(15)C7 s(6.28%)p6.14(38.55%)d8.79(55.18%)	0.000009987	1.455587081 Hartree
203	RY*(16)C7 s(0.51%)p24.81(12.67%)d99.99(86.82%)	0.000009174	2.824877169 Hartree
204	RY*(17)C7 s(0.81%)p5.63(4.58%)d99.99(94.61%)	0.000004551	1.676327631 Hartree
205	RY*(18)C7 s(0.20%)p22.91(4.68%)d99.99(95.12%)	0.000003293	2.562368749 Hartree
206	RY*(19)C7 s(1.15%)p8.02(9.23%)d77.86(89.62%)	0.000010837	2.034309393 Hartree
207	RY*(20)C7 s(0.11%)p92.77(10.45%)d99.99(89.44%)	0.000003451	2.549209992 Hartree
208	RY*(21)C7 s(98.68%)p0.00(0.22%)d0.01(1.10%)	0.000000139	22.896008048 Hartree
209	RY*(22)C7 s(0.04%)p46.24(1.72%)d99.99(98.24%)	0.000007739	2.825803691 Hartree
210	RY*(1)H8 s(91.01%)p0.10(8.99%)	0.000531982	0.928270948 Hartree
211	RY*(2)H8 s(40.28%)p1.48(59.72%)	0.000146787	1.938485485 Hartree
212	RY*(3)H8 s(0.01%)p99.99(99.99%)	0.000100549	1.937822075 Hartree
213	RY*(4)H8 s(61.90%)p0.62(38.10%)	0.000064363	2.088336078 Hartree
214	RY*(5)H8 s(6.83%)p13.64(93.17%)	0.000010191	2.677906180 Hartree
215	RY*(1)H9 s(98.28%)p0.02(1.72%)	0.000948280	0.931933271 Hartree
216	RY*(2)H9 s(79.13%)p0.26(20.87%)	0.000191299	1.925954738 Hartree
217	RY*(3)H9 s(0.60%)p99.99(99.40%)	0.000111838	2.019003358 Hartree
218	RY*(4)H9 s(19.43%)p4.15(80.57%)	0.000074657	2.032297706 Hartree
219	RY*(5)H9 s(2.58%)p37.72(97.42%)	0.000043075	2.694147442 Hartree
220	RY*(1)H10 s(97.99%)p0.02(2.01%)	0.000922491	0.981869045 Hartree
221	RY*(2)H10 s(75.47%)p0.32(24.53%)	0.000188398	1.924515866 Hartree
222	RY*(3)H10 s(0.63%)p99.99(99.37%)	0.000113431	2.019957980 Hartree
223	RY*(4)H10 s(20.69%)p3.83(79.31%)	0.000072586	2.070697533 Hartree
224	RY*(5)H10 s(5.24%)p18.09(94.76%)	0.000040655	2.619270853 Hartree
225	RY*(1)H11 s(97.26%)p0.03(2.74%)	0.001249862	0.785140081 Hartree
226	RY*(2)H11 s(70.27%)p0.42(29.73%)	0.000291859	2.131405778 Hartree
227	RY*(3)H11 s(21.04%)p3.75(78.96%)	0.000075240	2.137970029 Hartree
228	RY*(4)H11 s(4.50%)p21.21(95.50%)	0.000063995	2.317871308 Hartree
229	RY*(5)H11 s(6.96%)p13.36(93.04%)	0.000035188	2.811750582 Hartree
230	RY*(1)H12 s(97.45%)p0.03(2.55%)	0.001231632	0.749208541 Hartree
231	RY*(2)H12 s(72.63%)p0.38(27.37%)	0.000315785	2.123292155 Hartree
232	RY*(3)H12 s(19.21%)p4.21(80.79%)	0.000082007	2.125060891 Hartree
233	RY*(4)H12 s(4.48%)p21.31(95.52%)	0.000065685	2.382254826 Hartree
234	RY*(5)H12 s(6.27%)p14.95(93.73%)	0.000038950	2.731010602 Hartree
235	RY*(1)O13 s(1.84%)p51.33(94.55%)d1.96(3.61%)	0.002523689	0.924969680 Hartree
236	RY*(2)O13 s(2.31%)p40.14(92.70%)d2.16(4.99%)	0.001327962	0.701798011 Hartree
237	RY*(3)O13 s(40.03%)p1.17(47.01%)d0.32(12.96%)	0.000482439	2.075781425 Hartree
238	RY*(4)O13 s(37.37%)p1.19(44.45%)d0.49(18.18%)	0.000197153	1.116905368 Hartree
239	RY*(5)O13 s(11.29%)p0.89(10.09%)d6.96(78.62%)	0.000176396	2.010734347 Hartree
240	RY*(6)O13 s(6.60%)p3.00(19.76%)d11.16(73.64%)	0.000126826	1.939351916 Hartree
241	RY*(7)O13 s(0.98%)p18.02(17.74%)d82.54(81.27%)	0.000121750	2.043217323 Hartree
242	RY*(8)O13 s(6.30%)p10.58(66.67%)d4.29(27.03%)	0.000075499	2.439400211 Hartree
243	RY*(9)O13 s(9.13%)p7.09(64.73%)d2.86(26.14%)	0.000057029	1.700608790 Hartree
244	RY*(10)O13 s(2.66%)p32.30(85.99%)d4.26(11.34%)	0.000026448	1.450664309 Hartree
245	RY*(11)O13 s(66.81%)p0.39(25.92%)d0.11(7.27%)	0.000011037	1.388694121 Hartree
246	RY*(12)O13 s(10.13%)p3.41(34.56%)d5.46(55.31%)	0.000018165	2.073666682 Hartree
247	RY*(13)O13 s(99.80%)p0.00(0.16%)d0.00(0.05%)	0.000000029	49.457155194 Hartree
248	RY*(14)O13 s(0.58%)p5.25(3.04%)d99.99(96.38%)	0.000001443	6.245584693 Hartree
249	RY*(15)O13 s(0.77%)p99.99(87.57%)d15.24(11.67%)	0.000002379	4.022941161 Hartree
250	RY*(16)O13 s(0.05%)p21.07(1.14%)d99.99(98.80%)	0.000000676	6.507675510 Hartree
251	RY*(17)O13 s(0.12%)p41.78(4.87%)d99.99(95.02%)	0.000001915	1.625081350 Hartree
252	RY*(18)O13 s(0.48%)p2.09(1.00%)d99.99(98.52%)	0.000000331	6.822051299 Hartree
253	RY*(19)O13 s(0.82%)p99.99(97.98%)d1.47(1.20%)	0.000001538	5.059992479 Hartree
254	RY*(20)O13 s(0.34%)p6.96(2.39%)d99.99(97.26%)	0.000000426	6.625946973 Hartree
255	RY*(21)O13 s(1.64%)p57.06(93.73%)d2.81(4.62%)	0.000001083	4.551536122 Hartree
256	RY*(22)O13 s(0.00%)p1.00(5.26%)d18.02(94.74%)	0.000000392	6.250640063 Hartree
257	RY*(1)H14 s(96.43%)p0.04(3.57%)	0.000929555	0.840948459 Hartree
258	RY*(2)H14 s(17.52%)p4.71(82.48%)	0.000154396	2.127272966 Hartree
259	RY*(3)H14 s(16.13%)p5.20(83.87%)	0.000121218	2.002865651 Hartree
260	RY*(4)H14 s(64.52%)p0.55(35.48%)	0.000086053	2.297606318 Hartree
261	RY*(5)H14 s(5.43%)p17.42(94.57%)	0.000031569	2.580661401 Hartree
262	RY*(1)H15 s(97.02%)p0.03(2.98%)	0.001102854	0.927557697 Hartree
263	RY*(2)H15 s(78.29%)p0.28(21.71%)	0.000136477	1.903262995 Hartree
264	RY*(3)H15 s(1.66%)p59.14(98.34%)	0.000114794	2.094178361 Hartree
265	RY*(4)H15 s(20.52%)p3.87(79.48%)	0.000110499	2.112647464 Hartree
266	RY*(5)H15 s(2.53%)p38.53(97.47%)	0.000035634	2.781139178 Hartree
267	RY*(1)O16 s(0.58%)p99.99(98.18%)d2.11(1.23%)	0.005234579	0.781398729 Hartree
268	RY*(2)O16 s(3.08%)p30.20(93.13%)d1.23(3.79%)	0.000853309	0.624275536 Hartree
269	RY*(3)O16 s(29.77%)p2.25(67.02%)d0.11(3.21%)	0.000586711	0.687253941 Hartree
270	RY*(4)O16 s(28.89%)p0.69(19.81%)d1.78(51.30%)	0.000245254	1.775678665 Hartree
271	RY*(5)O16 s(14.26%)p1.51(21.54%)d4.50(64.20%)	0.000112789	1.773367750 Hartree
272	RY*(6)O16 s(8.68%)p1.76(15.28%)d8.76(76.04%)	0.000103439	1.857164903 Hartree
273	RY*(7)O16 s(15.06%)p2.59(38.97%)d3.05(45.97%)	0.000081760	2.506455238 Hartree
274	RY*(8)O16 s(15.95%)p2.03(32.35%)d3.24(51.70%)	0.000050252	1.985754484 Hartree
275	RY*(9)O16 s(28.75%)p0.33(9.53%)d2.15(61.72%)	0.000025706	1.802447663 Hartree
276	RY*(10)O16 s(22.63%)p2.04(46.27%)d1.37(31.09%)	0.000010978	2.039730459 Hartree
277	RY*(11)O16 s(10.79%)p6.78(73.19%)d1.48(16.01%)	0.000020756	1.905662403 Hartree
278	RY*(12)O16 s(1.52%)p52.93(80.49%)d11.83(17.99%)	0.000003680	3.923436230 Hartree
279	RY*(13)O16 s(0.48%)p99.99(97.99%)d3.20(1.53%)	0.000002049	5.119957262 Hartree
280	RY*(14)O16 s(0.07%)p18.77(1.27%)d99.99(98.66%)	0.000000229	6.484361938 Hartree
281	RY*(15)O16 s(0.00%)p1.00(99.41%)d0.01(0.58%)	0.000000459	4.955749111 Hartree
282	RY*(16)O16 s(0.30%)p4.50(1.35%)d99.99(98.35%)	0.000000342	6.647382893 Hartree
283	RY*(17)O16 s(99.85%)p0.00(0.11%)d0.00(0.04%)	0.000000033	49.383321656 Hartree
284	RY*(18)O16 s(3.43%)p0.61(2.09%)d27.58(94.49%)	0.000000317	6.516141304 Hartree
285	RY*(19)O16 s(13.68%)p6.10(83.45%)d0.21(2.87%)	0.000007415	1.020660997 Hartree
286	RY*(20)O16 s(1.54%)p2.49(3.83%)d61.57(94.63%)	0.000000205	6.288196657 Hartree
287	RY*(21)O16 s(0.65%)p18.84(12.26%)d99.99(87.09%)	0.000003942	1.802877207 Hartree
288	RY*(22)O16 s(0.09%)p43.34(3.75%)d99.99(96.16%)	0.000002579	6.575939404 Hartree
289	RY*(1)H17 s(98.17%)p0.02(1.83%)	0.001353715	0.908134305 Hartree
290	RY*(2)H17 s(40.10%)p1.49(59.90%)	0.000118859	2.091821804 Hartree
291	RY*(3)H17 s(14.76%)p5.77(85.24%)	0.000123503	1.957469274 Hartree
292	RY*(4)H17 s(22.20%)p3.50(77.80%)	0.000084546	2.217299086 Hartree
293	RY*(5)H17 s(24.79%)p3.03(75.21%)	0.000028125	2.288308666 Hartree
294	RY*(1)H18 s(96.19%)p0.04(3.81%)	0.000797322	0.684279041 Hartree
295	RY*(2)H18 s(2.61%)p37.27(97.39%)	0.000124448	1.945721935 Hartree
296	RY*(3)H18 s(13.98%)p6.15(86.02%)	0.000106539	1.945893874 Hartree
297	RY*(4)H18 s(83.12%)p0.20(16.88%)	0.000066918	2.237874718 Hartree
298	RY*(5)H18 s(4.12%)p23.24(95.88%)	0.000030813	2.604568737 Hartree
299	RY*(1)H19 s(93.14%)p0.07(6.86%)	0.000767934	0.775238843 Hartree
300	RY*(2)H19 s(12.08%)p7.28(87.92%)	0.000118909	1.921238816 Hartree
301	RY*(3)H19 s(12.44%)p7.04(87.56%)	0.000116717	1.920903357 Hartree
302	RY*(4)H19 s(76.41%)p0.31(23.59%)	0.000068449	2.230369917 Hartree
303	RY*(5)H19 s(5.96%)p15.78(94.04%)	0.000025631	2.546154554 Hartree

Natural Bond Orbitals

Display Range		- / 303
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	111, 112	1.989213301	-0.661088384 Hartree
2	BD(1)C1-H17	113, 114	1.987608950	-0.524681351 Hartree
3	BD(1)C1-H18	115, 116	1.974869532	-0.529377670 Hartree
4	BD(1)C1-H19	117, 118	1.967990185	-0.526645269 Hartree
5	BD(1)C2-C3	119, 120	1.973985557	-0.649012841 Hartree
6	BD(1)C2-O16	121, 122	1.996257308	-1.111642878 Hartree
7	BD(2)C2-O16	123, 124	1.983316187	-0.396069154 Hartree
8	BD(1)C3-C4	125, 126	1.977973686	-0.661984157 Hartree
9	BD(1)C3-H14	127, 128	1.964168460	-0.527943758 Hartree
10	BD(1)C3-H15	129, 130	1.958477249	-0.529295100 Hartree
11	BD(1)C4-O5	131, 132	1.992727351	-0.930320740 Hartree
12	BD(1)C4-O13	133, 134	1.996473172	-1.098656171 Hartree
13	BD(2)C4-O13	135, 136	1.990829730	-0.391709550 Hartree
14	BD(1)O5-C6	137, 138	1.988030268	-0.810568804 Hartree
15	BD(1)C6-C7	139, 140	1.991152907	-0.638706677 Hartree
16	BD(1)C6-H11	141, 142	1.984952844	-0.518489706 Hartree
17	BD(1)C6-H12	143, 144	1.985192721	-0.519994048 Hartree
18	BD(1)C7-H8	145, 146	1.981500678	-0.508147175 Hartree
19	BD(1)C7-H9	147, 148	1.988023875	-0.507749415 Hartree
20	BD(1)C7-H10	149, 150	1.987888168	-0.506637922 Hartree
21	CR(1)C1	151	1.999257844	-10.047459996 Hartree
22	CR(1)C2	152	1.999419183	-10.159508605 Hartree
23	CR(1)C3	153	1.999085687	-10.064399716 Hartree
24	CR(1)C4	154	1.999416006	-10.190318728 Hartree
25	CR(1)O5	155	1.999701664	-18.967691555 Hartree
26	CR(1)C6	156	1.999212264	-10.105558951 Hartree
27	CR(1)C7	157	1.999358078	-10.030709208 Hartree
28	CR(1)O13	158	1.999730722	-18.844687390 Hartree
29	CR(1)O16	159	1.999735867	-18.856621665 Hartree
30	LP(1)O5	160	1.966805325	-0.579051996 Hartree
31	LP(2)O5	161	1.786608750	-0.331328451 Hartree
32	LP(1)O13	162	1.978364930	-0.698994596 Hartree
33	LP(2)O13	163	1.851033555	-0.269692299 Hartree
34	LP(1)O16	164	1.977431182	-0.699542190 Hartree
35	LP(2)O16	165	1.883711294	-0.279948874 Hartree
36	RY*(1)C1	166	0.002357182	0.775700024 Hartree
37	RY*(2)C1	167	0.001214337	0.789176150 Hartree
38	RY*(3)C1	168	0.000372017	1.022664035 Hartree
39	RY*(4)C1	169	0.000293450	0.947333636 Hartree
40	RY*(5)C1	170	0.000180690	1.253246909 Hartree
41	RY*(6)C1	171	0.000111925	0.962993483 Hartree
42	RY*(7)C1	172	0.000074261	2.680683731 Hartree
43	RY*(8)C1	173	0.000033296	1.196577295 Hartree
44	RY*(9)C1	174	0.000032938	1.167759477 Hartree
45	RY*(10)C1	175	0.000010561	0.879100899 Hartree
46	RY*(11)C1	176	0.000018726	0.611545599 Hartree
47	RY*(12)C1	177	0.000001391	2.863860368 Hartree
48	RY*(13)C1	178	0.000004441	0.852774879 Hartree
49	RY*(14)C1	179	0.000000678	3.013301110 Hartree
50	RY*(15)C1	180	0.000000040	22.973598936 Hartree
51	RY*(16)C1	181	0.000000403	3.100185481 Hartree
52	RY*(17)C1	182	0.000002553	1.624125209 Hartree
53	RY*(18)C1	183	0.000001826	3.030742607 Hartree
54	RY*(19)C1	184	0.000001222	2.952089976 Hartree
55	RY*(20)C1	185	0.000000676	3.220055136 Hartree
56	RY*(21)C1	186	0.000005348	0.570392630 Hartree
57	RY*(22)C1	187	0.000001461	3.132874370 Hartree
58	RY*(1)C2	188	0.016476042	0.877278814 Hartree
59	RY*(2)C2	189	0.004526673	1.615111160 Hartree
60	RY*(3)C2	190	0.001649118	2.092327993 Hartree
61	RY*(4)C2	191	0.001555341	1.404578395 Hartree
62	RY*(5)C2	192	0.000827357	1.926128461 Hartree
63	RY*(6)C2	193	0.000397991	1.751601627 Hartree
64	RY*(7)C2	194	0.000267116	1.883406853 Hartree
65	RY*(8)C2	195	0.000234176	1.924250639 Hartree
66	RY*(9)C2	196	0.000154317	1.303770304 Hartree
67	RY*(10)C2	197	0.000069469	5.717193515 Hartree
68	RY*(11)C2	198	0.000029009	2.907987464 Hartree
69	RY*(12)C2	199	0.000031781	1.555929724 Hartree
70	RY*(13)C2	200	0.000024194	1.990839770 Hartree
71	RY*(14)C2	201	0.000004511	2.799939066 Hartree
72	RY*(15)C2	202	0.000003149	15.121579874 Hartree
73	RY*(16)C2	203	0.000003588	2.913130361 Hartree
74	RY*(17)C2	204	0.000003870	2.257627585 Hartree
75	RY*(18)C2	205	0.000003394	2.643982716 Hartree
76	RY*(19)C2	206	0.000004846	3.462218482 Hartree
77	RY*(20)C2	207	0.000001273	2.830763775 Hartree
78	RY*(21)C2	208	0.000002918	2.842305972 Hartree
79	RY*(22)C2	209	0.000004294	2.744578420 Hartree
80	RY*(1)C3	210	0.004131935	0.951326290 Hartree
81	RY*(2)C3	211	0.002975766	0.838065077 Hartree
82	RY*(3)C3	212	0.001847912	0.829239528 Hartree
83	RY*(4)C3	213	0.001037730	1.006517407 Hartree
84	RY*(5)C3	214	0.000577416	1.323888279 Hartree
85	RY*(6)C3	215	0.000460485	1.039687594 Hartree
86	RY*(7)C3	216	0.000327399	1.328605135 Hartree
87	RY*(8)C3	217	0.000216368	1.275166591 Hartree
88	RY*(9)C3	218	0.000138447	1.365540449 Hartree
89	RY*(10)C3	219	0.000118247	2.538296204 Hartree
90	RY*(11)C3	220	0.000092523	2.810483098 Hartree
91	RY*(12)C3	221	0.000070235	2.279176418 Hartree
92	RY*(13)C3	222	0.000048760	1.944925944 Hartree
93	RY*(14)C3	223	0.000026741	1.560965922 Hartree
94	RY*(15)C3	224	0.000019485	1.748387705 Hartree
95	RY*(16)C3	225	0.000022552	1.157707417 Hartree
96	RY*(17)C3	226	0.000025806	3.593721906 Hartree
97	RY*(18)C3	227	0.000001545	3.070480346 Hartree
98	RY*(19)C3	228	0.000000152	22.353042933 Hartree
99	RY*(20)C3	229	0.000002283	3.302697094 Hartree
100	RY*(21)C3	230	0.000002152	2.399027322 Hartree
101	RY*(22)C3	231	0.000003848	3.073598562 Hartree
102	RY*(1)C4	232	0.018764929	1.081393228 Hartree
103	RY*(2)C4	233	0.005603295	1.549293571 Hartree
104	RY*(3)C4	234	0.003479766	1.020196921 Hartree
105	RY*(4)C4	235	0.002641721	2.350373365 Hartree
106	RY*(5)C4	236	0.002404498	2.687478896 Hartree
107	RY*(6)C4	237	0.000904677	2.449048273 Hartree
108	RY*(7)C4	238	0.000546132	1.383311615 Hartree
109	RY*(8)C4	239	0.000262081	1.278281183 Hartree
110	RY*(9)C4	240	0.000201673	3.134705351 Hartree
111	RY*(10)C4	241	0.000186458	1.482075920 Hartree
112	RY*(11)C4	242	0.000106320	1.585792441 Hartree
113	RY*(12)C4	243	0.000098773	8.144327579 Hartree
114	RY*(13)C4	244	0.000043062	1.141311217 Hartree
115	RY*(14)C4	245	0.000019732	4.713697312 Hartree
116	RY*(15)C4	246	0.000013935	2.644950986 Hartree
117	RY*(16)C4	247	0.000010589	3.038431026 Hartree
118	RY*(17)C4	248	0.000001901	9.381793737 Hartree
119	RY*(18)C4	249	0.000003514	3.774409831 Hartree
120	RY*(19)C4	250	0.000004896	3.712888890 Hartree
121	RY*(20)C4	251	0.000004741	3.510577651 Hartree
122	RY*(21)C4	252	0.000010985	2.833938670 Hartree
123	RY*(22)C4	253	0.000002874	2.964341142 Hartree
124	RY*(1)O5	254	0.005286662	0.749508179 Hartree
125	RY*(2)O5	255	0.002874040	0.802853783 Hartree
126	RY*(3)O5	256	0.001741227	1.081183765 Hartree
127	RY*(4)O5	257	0.001498976	1.198457679 Hartree
128	RY*(5)O5	258	0.000680481	1.268669982 Hartree
129	RY*(6)O5	259	0.000502617	1.975641692 Hartree
130	RY*(7)O5	260	0.000221383	1.204929574 Hartree
131	RY*(8)O5	261	0.000202642	2.373843724 Hartree
132	RY*(9)O5	262	0.000090734	3.101662327 Hartree
133	RY*(10)O5	263	0.000097051	2.089213083 Hartree
134	RY*(11)O5	264	0.000056790	2.405228928 Hartree
135	RY*(12)O5	265	0.000036759	2.089251989 Hartree
136	RY*(13)O5	266	0.000041924	4.176496810 Hartree
137	RY*(14)O5	267	0.000019508	3.155751029 Hartree
138	RY*(15)O5	268	0.000000076	49.446708356 Hartree
139	RY*(16)O5	269	0.000002434	4.148147147 Hartree
140	RY*(17)O5	270	0.000002231	4.598696438 Hartree
141	RY*(18)O5	271	0.000001750	6.513680792 Hartree
142	RY*(19)O5	272	0.000006466	4.170678545 Hartree
143	RY*(20)O5	273	0.000004085	6.638151625 Hartree
144	RY*(21)O5	274	0.000001364	6.426665885 Hartree
145	RY*(22)O5	275	0.000000097	6.693148234 Hartree
146	RY*(1)C6	276	0.003511016	1.053601261 Hartree
147	RY*(2)C6	277	0.002010546	0.992837591 Hartree
148	RY*(3)C6	278	0.001806885	1.062513555 Hartree
149	RY*(4)C6	279	0.001033908	1.523547689 Hartree
150	RY*(5)C6	280	0.000843867	1.203002323 Hartree
151	RY*(6)C6	281	0.000624715	1.656181475 Hartree
152	RY*(7)C6	282	0.000315467	2.064486149 Hartree
153	RY*(8)C6	283	0.000126215	1.110702159 Hartree
154	RY*(9)C6	284	0.000127194	1.729066364 Hartree
155	RY*(10)C6	285	0.000082133	1.001374833 Hartree
156	RY*(11)C6	286	0.000045607	1.747091529 Hartree
157	RY*(12)C6	287	0.000003859	2.157079294 Hartree
158	RY*(13)C6	288	0.000006368	2.105718162 Hartree
159	RY*(14)C6	289	0.000003129	2.824307318 Hartree
160	RY*(15)C6	290	0.000000629	22.739994779 Hartree
161	RY*(16)C6	291	0.000005780	2.857887538 Hartree
162	RY*(17)C6	292	0.000008493	1.575970825 Hartree
163	RY*(18)C6	293	0.000006911	2.795225589 Hartree
164	RY*(19)C6	294	0.000004702	2.393432400 Hartree
165	RY*(20)C6	295	0.000009866	2.682382983 Hartree
166	RY*(21)C6	296	0.000003130	1.864248164 Hartree
167	RY*(22)C6	297	0.000001792	2.572455544 Hartree
168	RY*(1)C7	298	0.002227865	0.826154422 Hartree
169	RY*(2)C7	299	0.000708221	1.007014890 Hartree
170	RY*(3)C7	300	0.000451382	1.664787449 Hartree
171	RY*(4)C7	301	0.000224377	0.792011286 Hartree
172	RY*(5)C7	302	0.000121705	1.073291757 Hartree
173	RY*(6)C7	303	0.000106449	1.138276052 Hartree
174	RY*(7)C7	304	0.000003130	1.518670161 Hartree
175	RY*(8)C7	305	0.000006404	0.257726732 Hartree
176	RY*(9)C7	306	0.000008742	1.109355427 Hartree
177	RY*(10)C7	307	0.000012319	1.234619475 Hartree
178	RY*(11)C7	308	0.000005539	2.905035372 Hartree
179	RY*(12)C7	309	0.000003226	2.974894680 Hartree
180	RY*(13)C7	310	0.000011021	1.612319493 Hartree
181	RY*(14)C7	311	0.000004409	3.095408890 Hartree
182	RY*(15)C7	312	0.000009987	1.455587081 Hartree
183	RY*(16)C7	313	0.000009174	2.824877169 Hartree
184	RY*(17)C7	314	0.000004551	1.676327631 Hartree
185	RY*(18)C7	315	0.000003293	2.562368749 Hartree
186	RY*(19)C7	316	0.000010837	2.034309393 Hartree
187	RY*(20)C7	317	0.000003451	2.549209992 Hartree
188	RY*(21)C7	318	0.000000139	22.896008048 Hartree
189	RY*(22)C7	319	0.000007739	2.825803691 Hartree
190	RY*(1)H8	320	0.000531982	0.928270948 Hartree
191	RY*(2)H8	321	0.000146787	1.938485485 Hartree
192	RY*(3)H8	322	0.000100549	1.937822075 Hartree
193	RY*(4)H8	323	0.000064363	2.088336078 Hartree
194	RY*(5)H8	324	0.000010191	2.677906180 Hartree
195	RY*(1)H9	325	0.000948280	0.931933271 Hartree
196	RY*(2)H9	326	0.000191299	1.925954738 Hartree
197	RY*(3)H9	327	0.000111838	2.019003358 Hartree
198	RY*(4)H9	328	0.000074657	2.032297706 Hartree
199	RY*(5)H9	329	0.000043075	2.694147442 Hartree
200	RY*(1)H10	330	0.000922491	0.981869045 Hartree
201	RY*(2)H10	331	0.000188398	1.924515866 Hartree
202	RY*(3)H10	332	0.000113431	2.019957980 Hartree
203	RY*(4)H10	333	0.000072586	2.070697533 Hartree
204	RY*(5)H10	334	0.000040655	2.619270853 Hartree
205	RY*(1)H11	335	0.001249862	0.785140081 Hartree
206	RY*(2)H11	336	0.000291859	2.131405778 Hartree
207	RY*(3)H11	337	0.000075240	2.137970029 Hartree
208	RY*(4)H11	338	0.000063995	2.317871308 Hartree
209	RY*(5)H11	339	0.000035188	2.811750582 Hartree
210	RY*(1)H12	340	0.001231632	0.749208541 Hartree
211	RY*(2)H12	341	0.000315785	2.123292155 Hartree
212	RY*(3)H12	342	0.000082007	2.125060891 Hartree
213	RY*(4)H12	343	0.000065685	2.382254826 Hartree
214	RY*(5)H12	344	0.000038950	2.731010602 Hartree
215	RY*(1)O13	345	0.002523689	0.924969680 Hartree
216	RY*(2)O13	346	0.001327962	0.701798011 Hartree
217	RY*(3)O13	347	0.000482439	2.075781425 Hartree
218	RY*(4)O13	348	0.000197153	1.116905368 Hartree
219	RY*(5)O13	349	0.000176396	2.010734347 Hartree
220	RY*(6)O13	350	0.000126826	1.939351916 Hartree
221	RY*(7)O13	351	0.000121750	2.043217323 Hartree
222	RY*(8)O13	352	0.000075499	2.439400211 Hartree
223	RY*(9)O13	353	0.000057029	1.700608790 Hartree
224	RY*(10)O13	354	0.000026448	1.450664309 Hartree
225	RY*(11)O13	355	0.000011037	1.388694121 Hartree
226	RY*(12)O13	356	0.000018165	2.073666682 Hartree
227	RY*(13)O13	357	0.000000029	49.457155194 Hartree
228	RY*(14)O13	358	0.000001443	6.245584693 Hartree
229	RY*(15)O13	359	0.000002379	4.022941161 Hartree
230	RY*(16)O13	360	0.000000676	6.507675510 Hartree
231	RY*(17)O13	361	0.000001915	1.625081350 Hartree
232	RY*(18)O13	362	0.000000331	6.822051299 Hartree
233	RY*(19)O13	363	0.000001538	5.059992479 Hartree
234	RY*(20)O13	364	0.000000426	6.625946973 Hartree
235	RY*(21)O13	365	0.000001083	4.551536122 Hartree
236	RY*(22)O13	366	0.000000392	6.250640063 Hartree
237	RY*(1)H14	367	0.000929555	0.840948459 Hartree
238	RY*(2)H14	368	0.000154396	2.127272966 Hartree
239	RY*(3)H14	369	0.000121218	2.002865651 Hartree
240	RY*(4)H14	370	0.000086053	2.297606318 Hartree
241	RY*(5)H14	371	0.000031569	2.580661401 Hartree
242	RY*(1)H15	372	0.001102854	0.927557697 Hartree
243	RY*(2)H15	373	0.000136477	1.903262995 Hartree
244	RY*(3)H15	374	0.000114794	2.094178361 Hartree
245	RY*(4)H15	375	0.000110499	2.112647464 Hartree
246	RY*(5)H15	376	0.000035634	2.781139178 Hartree
247	RY*(1)O16	377	0.005234579	0.781398729 Hartree
248	RY*(2)O16	378	0.000853309	0.624275536 Hartree
249	RY*(3)O16	379	0.000586711	0.687253941 Hartree
250	RY*(4)O16	380	0.000245254	1.775678665 Hartree
251	RY*(5)O16	381	0.000112789	1.773367750 Hartree
252	RY*(6)O16	382	0.000103439	1.857164903 Hartree
253	RY*(7)O16	383	0.000081760	2.506455238 Hartree
254	RY*(8)O16	384	0.000050252	1.985754484 Hartree
255	RY*(9)O16	385	0.000025706	1.802447663 Hartree
256	RY*(10)O16	386	0.000010978	2.039730459 Hartree
257	RY*(11)O16	387	0.000020756	1.905662403 Hartree
258	RY*(12)O16	388	0.000003680	3.923436230 Hartree
259	RY*(13)O16	389	0.000002049	5.119957262 Hartree
260	RY*(14)O16	390	0.000000229	6.484361938 Hartree
261	RY*(15)O16	391	0.000000459	4.955749111 Hartree
262	RY*(16)O16	392	0.000000342	6.647382893 Hartree
263	RY*(17)O16	393	0.000000033	49.383321656 Hartree
264	RY*(18)O16	394	0.000000317	6.516141304 Hartree
265	RY*(19)O16	395	0.000007415	1.020660997 Hartree
266	RY*(20)O16	396	0.000000205	6.288196657 Hartree
267	RY*(21)O16	397	0.000003942	1.802877207 Hartree
268	RY*(22)O16	398	0.000002579	6.575939404 Hartree
269	RY*(1)H17	399	0.001353715	0.908134305 Hartree
270	RY*(2)H17	400	0.000118859	2.091821804 Hartree
271	RY*(3)H17	401	0.000123503	1.957469274 Hartree
272	RY*(4)H17	402	0.000084546	2.217299086 Hartree
273	RY*(5)H17	403	0.000028125	2.288308666 Hartree
274	RY*(1)H18	404	0.000797322	0.684279041 Hartree
275	RY*(2)H18	405	0.000124448	1.945721935 Hartree
276	RY*(3)H18	406	0.000106539	1.945893874 Hartree
277	RY*(4)H18	407	0.000066918	2.237874718 Hartree
278	RY*(5)H18	408	0.000030813	2.604568737 Hartree
279	RY*(1)H19	409	0.000767934	0.775238843 Hartree
280	RY*(2)H19	410	0.000118909	1.921238816 Hartree
281	RY*(3)H19	411	0.000116717	1.920903357 Hartree
282	RY*(4)H19	412	0.000068449	2.230369917 Hartree
283	RY*(5)H19	413	0.000025631	2.546154554 Hartree
284	BD*(1)C1-C2		0.056061322	0.368902863 Hartree
285	BD*(1)C1-H17		0.004258558	0.388550994 Hartree
286	BD*(1)C1-H18		0.005642149	0.368943437 Hartree
287	BD*(1)C1-H19		0.005441209	0.366981097 Hartree
288	BD*(1)C2-C3		0.072367501	0.353673254 Hartree
289	BD*(1)C2-O16		0.014907379	0.616583290 Hartree
290	BD*(2)C2-O16		0.088054685	0.003661740 Hartree
291	BD*(1)C3-C4		0.058240254	0.367449665 Hartree
292	BD*(1)C3-H14		0.009229522	0.373383497 Hartree
293	BD*(1)C3-H15		0.010226305	0.367401387 Hartree
294	BD*(1)C4-O5		0.101833459	0.367422268 Hartree
295	BD*(1)C4-O13		0.022591051	0.616734206 Hartree
296	BD*(2)C4-O13		0.216067347	0.004638266 Hartree
297	BD*(1)O5-C6		0.034762066	0.243055664 Hartree
298	BD*(1)C6-C7		0.006954548	0.384018453 Hartree
299	BD*(1)C6-H11		0.019960333	0.387750579 Hartree
300	BD*(1)C6-H12		0.020420948	0.384308665 Hartree
301	BD*(1)C7-H8		0.004225545	0.388269582 Hartree
302	BD*(1)C7-H9		0.008359085	0.392088822 Hartree
303	BD*(1)C7-H10		0.008270928	0.394879985 Hartree

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Make no judgements where you have no compassion. -- Anne McCaffrey

WebMO Job Summary

401979: C6H10O3 342 ethyl acetoacetate, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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