WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₈H₈O
Symmetry	CS
Basis	6-311+G(2d,p)
RM062X Energy	-384.84108521 Hartree
Dipole Moment	3.1030 Debye
Server	batch (126954)
CPU time	808.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.7205723	0.12410493329
b	1.2257448	0.04088644552
c	0.9272927	0.03093115505

Partial Charges

Atom	Symbol	Charge
1	C	-0.615491
2	C	0.208517
3	C	0.765946
4	C	0.264773
5	C	-0.275123
6	C	-0.101754
7	C	-0.359833
8	C	-0.694934
9	H	0.137641
10	H	0.127002
11	H	0.129188
12	H	0.129419
13	H	0.166058
14	O	-0.418230
15	H	0.186617
16	H	0.175101
17	H	0.175101

Molecular Orbitals

Display Range		- / 291
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.61666 Hartree
2	-	2	-10.63421 Hartree
3	-	2	-10.55966 Hartree
4	-	2	-10.55756 Hartree
5	-	2	-10.55726 Hartree
6	-	2	-10.55468 Hartree
7	-	2	-10.55284 Hartree
8	-	2	-10.55172 Hartree
9	-	2	-10.54226 Hartree
10	-	2	-1.17396 Hartree
11	-	2	-0.97862 Hartree
12	-	2	-0.88052 Hartree
13	-	2	-0.85875 Hartree
14	-	2	-0.83323 Hartree
15	-	2	-0.72275 Hartree
16	-	2	-0.70103 Hartree
17	-	2	-0.64115 Hartree
18	-	2	-0.59878 Hartree
19	-	2	-0.54812 Hartree
20	-	2	-0.54271 Hartree
21	-	2	-0.52550 Hartree
22	-	2	-0.52382 Hartree
23	-	2	-0.50268 Hartree
24	-	2	-0.49791 Hartree
25	-	2	-0.46308 Hartree
26	-	2	-0.45701 Hartree
27	-	2	-0.42990 Hartree
28	-	2	-0.42925 Hartree
29	-	2	-0.41382 Hartree
30	-	2	-0.32963 Hartree
31	-	2	-0.32257 Hartree
32	-	2	-0.31895 Hartree
33	-	0	-0.03014 Hartree
34	-	0	0.00620 Hartree
35	-	0	0.00824 Hartree
36	-	0	0.01938 Hartree
37	-	0	0.02837 Hartree
38	-	0	0.04142 Hartree
39	-	0	0.04657 Hartree
40	-	0	0.04973 Hartree
41	-	0	0.05911 Hartree
42	-	0	0.06399 Hartree
43	-	0	0.07092 Hartree
44	-	0	0.07415 Hartree
45	-	0	0.07575 Hartree
46	-	0	0.08882 Hartree
47	-	0	0.09604 Hartree
48	-	0	0.10618 Hartree
49	-	0	0.10657 Hartree
50	-	0	0.11609 Hartree
51	-	0	0.12309 Hartree
52	-	0	0.14454 Hartree
53	-	0	0.14725 Hartree
54	-	0	0.15426 Hartree
55	-	0	0.15735 Hartree
56	-	0	0.16037 Hartree
57	-	0	0.16634 Hartree
58	-	0	0.16792 Hartree
59	-	0	0.18328 Hartree
60	-	0	0.19073 Hartree
61	-	0	0.20112 Hartree
62	-	0	0.20509 Hartree
63	-	0	0.20924 Hartree
64	-	0	0.21987 Hartree
65	-	0	0.22300 Hartree
66	-	0	0.22508 Hartree
67	-	0	0.23297 Hartree
68	-	0	0.23930 Hartree
69	-	0	0.24047 Hartree
70	-	0	0.24712 Hartree
71	-	0	0.25331 Hartree
72	-	0	0.25793 Hartree
73	-	0	0.26332 Hartree
74	-	0	0.26734 Hartree
75	-	0	0.27780 Hartree
76	-	0	0.28879 Hartree
77	-	0	0.31049 Hartree
78	-	0	0.31807 Hartree
79	-	0	0.32176 Hartree
80	-	0	0.34550 Hartree
81	-	0	0.34999 Hartree
82	-	0	0.35833 Hartree
83	-	0	0.36290 Hartree
84	-	0	0.38911 Hartree
85	-	0	0.40002 Hartree
86	-	0	0.43604 Hartree
87	-	0	0.44456 Hartree
88	-	0	0.47443 Hartree
89	-	0	0.49771 Hartree
90	-	0	0.49791 Hartree
91	-	0	0.51764 Hartree
92	-	0	0.53614 Hartree
93	-	0	0.54155 Hartree
94	-	0	0.55162 Hartree
95	-	0	0.55186 Hartree
96	-	0	0.55941 Hartree
97	-	0	0.55966 Hartree
98	-	0	0.57044 Hartree
99	-	0	0.57924 Hartree
100	-	0	0.58738 Hartree
101	-	0	0.59731 Hartree
102	-	0	0.62042 Hartree
103	-	0	0.62801 Hartree
104	-	0	0.63884 Hartree
105	-	0	0.64457 Hartree
106	-	0	0.66083 Hartree
107	-	0	0.66950 Hartree
108	-	0	0.67888 Hartree
109	-	0	0.67987 Hartree
110	-	0	0.69345 Hartree
111	-	0	0.70594 Hartree
112	-	0	0.71933 Hartree
113	-	0	0.72508 Hartree
114	-	0	0.73240 Hartree
115	-	0	0.74411 Hartree
116	-	0	0.76380 Hartree
117	-	0	0.76639 Hartree
118	-	0	0.78692 Hartree
119	-	0	0.78953 Hartree
120	-	0	0.80176 Hartree
121	-	0	0.81784 Hartree
122	-	0	0.83198 Hartree
123	-	0	0.83389 Hartree
124	-	0	0.83990 Hartree
125	-	0	0.85859 Hartree
126	-	0	0.87222 Hartree
127	-	0	0.87556 Hartree
128	-	0	0.88022 Hartree
129	-	0	0.88317 Hartree
130	-	0	0.88993 Hartree
131	-	0	0.90460 Hartree
132	-	0	0.93991 Hartree
133	-	0	0.99902 Hartree
134	-	0	1.02119 Hartree
135	-	0	1.03776 Hartree
136	-	0	1.04175 Hartree
137	-	0	1.07078 Hartree
138	-	0	1.09040 Hartree
139	-	0	1.11123 Hartree
140	-	0	1.14446 Hartree
141	-	0	1.15738 Hartree
142	-	0	1.17483 Hartree
143	-	0	1.18037 Hartree
144	-	0	1.18993 Hartree
145	-	0	1.20877 Hartree
146	-	0	1.20983 Hartree
147	-	0	1.23868 Hartree
148	-	0	1.24321 Hartree
149	-	0	1.27729 Hartree
150	-	0	1.29189 Hartree
151	-	0	1.32452 Hartree
152	-	0	1.34035 Hartree
153	-	0	1.34546 Hartree
154	-	0	1.35401 Hartree
155	-	0	1.36516 Hartree
156	-	0	1.37383 Hartree
157	-	0	1.37415 Hartree
158	-	0	1.38146 Hartree
159	-	0	1.40264 Hartree
160	-	0	1.44632 Hartree
161	-	0	1.49320 Hartree
162	-	0	1.51232 Hartree
163	-	0	1.52288 Hartree
164	-	0	1.54551 Hartree
165	-	0	1.58038 Hartree
166	-	0	1.60418 Hartree
167	-	0	1.60760 Hartree
168	-	0	1.63830 Hartree
169	-	0	1.67204 Hartree
170	-	0	1.68091 Hartree
171	-	0	1.71173 Hartree
172	-	0	1.73394 Hartree
173	-	0	1.75329 Hartree
174	-	0	1.77721 Hartree
175	-	0	1.81248 Hartree
176	-	0	1.83504 Hartree
177	-	0	1.84969 Hartree
178	-	0	1.87411 Hartree
179	-	0	1.96517 Hartree
180	-	0	1.97045 Hartree
181	-	0	2.00733 Hartree
182	-	0	2.01488 Hartree
183	-	0	2.06165 Hartree
184	-	0	2.08532 Hartree
185	-	0	2.19146 Hartree
186	-	0	2.21664 Hartree
187	-	0	2.26574 Hartree
188	-	0	2.26676 Hartree
189	-	0	2.28176 Hartree
190	-	0	2.35689 Hartree
191	-	0	2.38092 Hartree
192	-	0	2.38558 Hartree
193	-	0	2.39385 Hartree
194	-	0	2.43325 Hartree
195	-	0	2.51014 Hartree
196	-	0	2.58841 Hartree
197	-	0	2.62844 Hartree
198	-	0	2.66198 Hartree
199	-	0	2.66329 Hartree
200	-	0	2.67777 Hartree
201	-	0	2.68482 Hartree
202	-	0	2.71027 Hartree
203	-	0	2.74563 Hartree
204	-	0	2.76630 Hartree
205	-	0	2.77657 Hartree
206	-	0	2.78334 Hartree
207	-	0	2.79405 Hartree
208	-	0	2.86289 Hartree
209	-	0	2.87129 Hartree
210	-	0	2.89478 Hartree
211	-	0	2.89740 Hartree
212	-	0	2.93087 Hartree
213	-	0	2.98550 Hartree
214	-	0	2.98812 Hartree
215	-	0	3.02176 Hartree
216	-	0	3.07817 Hartree
217	-	0	3.08257 Hartree
218	-	0	3.12344 Hartree
219	-	0	3.13324 Hartree
220	-	0	3.15930 Hartree
221	-	0	3.17766 Hartree
222	-	0	3.20345 Hartree
223	-	0	3.22064 Hartree
224	-	0	3.23828 Hartree
225	-	0	3.27996 Hartree
226	-	0	3.28906 Hartree
227	-	0	3.29394 Hartree
228	-	0	3.31272 Hartree
229	-	0	3.32043 Hartree
230	-	0	3.35469 Hartree
231	-	0	3.37312 Hartree
232	-	0	3.37938 Hartree
233	-	0	3.38506 Hartree
234	-	0	3.42319 Hartree
235	-	0	3.45529 Hartree
236	-	0	3.48239 Hartree
237	-	0	3.48369 Hartree
238	-	0	3.48757 Hartree
239	-	0	3.51672 Hartree
240	-	0	3.55420 Hartree
241	-	0	3.57092 Hartree
242	-	0	3.57895 Hartree
243	-	0	3.58295 Hartree
244	-	0	3.59958 Hartree
245	-	0	3.61884 Hartree
246	-	0	3.62843 Hartree
247	-	0	3.63846 Hartree
248	-	0	3.67480 Hartree
249	-	0	3.68857 Hartree
250	-	0	3.69824 Hartree
251	-	0	3.74120 Hartree
252	-	0	3.76623 Hartree
253	-	0	3.77281 Hartree
254	-	0	3.77932 Hartree
255	-	0	3.83745 Hartree
256	-	0	3.88880 Hartree
257	-	0	3.90088 Hartree
258	-	0	3.93117 Hartree
259	-	0	3.93720 Hartree
260	-	0	3.94653 Hartree
261	-	0	3.97654 Hartree
262	-	0	4.04584 Hartree
263	-	0	4.07145 Hartree
264	-	0	4.12341 Hartree
265	-	0	4.16281 Hartree
266	-	0	4.21055 Hartree
267	-	0	4.32117 Hartree
268	-	0	4.41235 Hartree
269	-	0	4.52709 Hartree
270	-	0	4.58752 Hartree
271	-	0	4.66648 Hartree
272	-	0	4.82603 Hartree
273	-	0	4.93323 Hartree
274	-	0	5.19466 Hartree
275	-	0	5.29888 Hartree
276	-	0	5.52151 Hartree
277	-	0	6.15722 Hartree
278	-	0	6.83032 Hartree
279	-	0	6.88469 Hartree
280	-	0	7.05211 Hartree
281	-	0	7.23645 Hartree
282	-	0	7.28795 Hartree
283	-	0	23.75112 Hartree
284	-	0	24.02418 Hartree
285	-	0	24.07309 Hartree
286	-	0	24.09277 Hartree
287	-	0	24.16455 Hartree
288	-	0	24.20005 Hartree
289	-	0	24.24268 Hartree
290	-	0	24.27073 Hartree
291	-	0	50.16457 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67775
2	C	0.57821
3	C	-0.16336
4	C	-0.15992
5	C	-0.20983
6	C	-0.18726
7	C	-0.21206
8	C	-0.18473
9	H	0.21473
10	H	0.21570
11	H	0.21410
12	H	0.21579
13	H	0.23904
14	O	-0.56362
15	H	0.23305
16	H	0.22396
17	H	0.22396

Natural Atomic Orbitals

Display Range		- / 291
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999993489	-10.542215299 Hartree
2	C1 Val(2s)	1.114199365	-0.213618507 Hartree
3	C1 Ryd(3s)	0.000242770	1.241903861 Hartree
4	C1 Ryd(4s)	0.000123173	4.818787421 Hartree
5	C1 Ryd(5s)	0.000002945	19.309785881 Hartree
6	C1 Val(2p)	1.113181529	-0.108760292 Hartree
7	C1 Ryd(3p)	0.001236375	0.574970233 Hartree
8	C1 Ryd(4p)	0.000129681	1.890205189 Hartree
9	C1 Ryd(5p)	0.000036655	2.809909559 Hartree
10	C1 Val(2p)	1.229192979	-0.126846507 Hartree
11	C1 Ryd(3p)	0.002159509	0.775746604 Hartree
12	C1 Ryd(4p)	0.000108924	1.217338269 Hartree
13	C1 Ryd(5p)	0.000012841	2.723281447 Hartree
14	C1 Val(2p)	1.211260000	-0.128491289 Hartree
15	C1 Ryd(3p)	0.000218196	0.579272330 Hartree
16	C1 Ryd(4p)	0.000039650	0.952047051 Hartree
17	C1 Ryd(5p)	0.000003538	2.511581077 Hartree
18	C1 Ryd(3d)	0.000935066	1.780822777 Hartree
19	C1 Ryd(4d)	0.000060684	3.334519482 Hartree
20	C1 Ryd(3d)	0.000545254	1.516598095 Hartree
21	C1 Ryd(4d)	0.000058448	3.292677982 Hartree
22	C1 Ryd(3d)	0.001276322	1.601483569 Hartree
23	C1 Ryd(4d)	0.000035752	3.079754269 Hartree
24	C1 Ryd(3d)	0.001385602	1.736350534 Hartree
25	C1 Ryd(4d)	0.000055845	3.538578031 Hartree
26	C1 Ryd(3d)	0.001245075	1.709390378 Hartree
27	C1 Ryd(4d)	0.000010621	3.345763508 Hartree
28	C2 Cor(1s)	1.999993035	-10.634160555 Hartree
29	C2 Val(2s)	0.846528888	-0.096694210 Hartree
30	C2 Ryd(3s)	0.003944415	0.998171881 Hartree
31	C2 Ryd(4s)	0.000166856	12.455359266 Hartree
32	C2 Ryd(5s)	0.000009599	3.130055756 Hartree
33	C2 Val(2p)	0.900426166	-0.002411169 Hartree
34	C2 Ryd(3p)	0.010921160	1.275859425 Hartree
35	C2 Ryd(4p)	0.000188343	2.375149318 Hartree
36	C2 Ryd(5p)	0.000045885	1.887610427 Hartree
37	C2 Val(2p)	0.918322434	0.005207350 Hartree
38	C2 Ryd(3p)	0.008810007	1.203177054 Hartree
39	C2 Ryd(4p)	0.000265560	2.639716758 Hartree
40	C2 Ryd(5p)	0.000166613	1.865508046 Hartree
41	C2 Val(2p)	0.723813222	-0.103015967 Hartree
42	C2 Ryd(3p)	0.000828131	0.915026549 Hartree
43	C2 Ryd(4p)	0.000074767	1.629709291 Hartree
44	C2 Ryd(5p)	0.000051827	1.149651503 Hartree
45	C2 Ryd(3d)	0.000840983	2.694069538 Hartree
46	C2 Ryd(4d)	0.000635580	3.328392717 Hartree
47	C2 Ryd(3d)	0.001131541	2.420881042 Hartree
48	C2 Ryd(4d)	0.000079727	2.289169289 Hartree
49	C2 Ryd(3d)	0.001107241	2.410755726 Hartree
50	C2 Ryd(4d)	0.000153326	2.291787723 Hartree
51	C2 Ryd(3d)	0.002553526	2.629497261 Hartree
52	C2 Ryd(4d)	0.000244826	3.336917639 Hartree
53	C2 Ryd(3d)	0.000343609	2.686509062 Hartree
54	C2 Ryd(4d)	0.000146342	2.731098796 Hartree
55	C3 Cor(1s)	1.999993476	-10.557563741 Hartree
56	C3 Val(2s)	0.907340689	-0.081009905 Hartree
57	C3 Ryd(3s)	0.001192711	1.575837962 Hartree
58	C3 Ryd(4s)	0.000065509	8.257697469 Hartree
59	C3 Ryd(5s)	0.000011010	8.380279306 Hartree
60	C3 Val(2p)	1.106098334	-0.048216150 Hartree
61	C3 Ryd(3p)	0.004348330	1.142979646 Hartree
62	C3 Ryd(4p)	0.000347078	2.042127227 Hartree
63	C3 Ryd(5p)	0.000098464	2.785796181 Hartree
64	C3 Val(2p)	1.090692472	-0.054215200 Hartree
65	C3 Ryd(3p)	0.006484464	1.225692770 Hartree
66	C3 Ryd(5p)	0.000107679	2.471951170 Hartree
67	C3 Ryd(4p)	0.000127787	3.343968513 Hartree
68	C3 Val(2p)	1.040085162	-0.124024986 Hartree
69	C3 Ryd(3p)	0.000944986	0.625946482 Hartree
70	C3 Ryd(5p)	0.000085246	1.155538195 Hartree
71	C3 Ryd(4p)	0.000111151	2.026205414 Hartree
72	C3 Ryd(3d)	0.001010490	2.863626345 Hartree
73	C3 Ryd(4d)	0.000610305	3.661850929 Hartree
74	C3 Ryd(3d)	0.000322702	1.204305390 Hartree
75	C3 Ryd(4d)	0.000201078	3.468767491 Hartree
76	C3 Ryd(3d)	0.000222689	1.186033243 Hartree
77	C3 Ryd(4d)	0.000095814	3.496624627 Hartree
78	C3 Ryd(3d)	0.000907900	2.739764709 Hartree
79	C3 Ryd(4d)	0.000634795	3.607526104 Hartree
80	C3 Ryd(3d)	0.001175721	2.214860673 Hartree
81	C3 Ryd(4d)	0.000047420	3.717721862 Hartree
82	C4 Cor(1s)	1.999993307	-10.551892531 Hartree
83	C4 Val(2s)	0.944969593	-0.095890108 Hartree
84	C4 Ryd(3s)	0.001179730	1.390769950 Hartree
85	C4 Ryd(4s)	0.000041104	17.995931568 Hartree
86	C4 Ryd(5s)	0.000011460	2.066781226 Hartree
87	C4 Val(2p)	1.126658813	-0.046505155 Hartree
88	C4 Ryd(3p)	0.005068182	0.979460236 Hartree
89	C4 Ryd(4p)	0.000220906	1.297091559 Hartree
90	C4 Ryd(5p)	0.000104045	3.582188295 Hartree
91	C4 Val(2p)	1.127054750	-0.045704530 Hartree
92	C4 Ryd(3p)	0.005653424	1.107711997 Hartree
93	C4 Ryd(5p)	0.000101814	0.874811249 Hartree
94	C4 Ryd(4p)	0.000137531	3.687526765 Hartree
95	C4 Val(2p)	0.942419499	-0.113808853 Hartree
96	C4 Ryd(3p)	0.000853920	0.595825289 Hartree
97	C4 Ryd(4p)	0.000280550	0.279909537 Hartree
98	C4 Ryd(5p)	0.000030220	2.853536417 Hartree
99	C4 Ryd(3d)	0.000827630	2.244180799 Hartree
100	C4 Ryd(4d)	0.000618065	3.897670427 Hartree
101	C4 Ryd(3d)	0.000400582	1.283246875 Hartree
102	C4 Ryd(4d)	0.000054168	3.232264633 Hartree
103	C4 Ryd(3d)	0.000419612	1.272567728 Hartree
104	C4 Ryd(4d)	0.000066893	3.219323475 Hartree
105	C4 Ryd(3d)	0.001031415	2.333787511 Hartree
106	C4 Ryd(4d)	0.000320316	3.818107804 Hartree
107	C4 Ryd(3d)	0.001381592	1.868455444 Hartree
108	C4 Ryd(4d)	0.000021608	3.557942018 Hartree
109	C5 Cor(1s)	1.999993607	-10.552640033 Hartree
110	C5 Val(2s)	0.951513609	-0.107169272 Hartree
111	C5 Ryd(3s)	0.000890095	1.304317654 Hartree
112	C5 Ryd(4s)	0.000011568	12.871212185 Hartree
113	C5 Ryd(5s)	0.000007876	7.029347018 Hartree
114	C5 Val(2p)	1.169556626	-0.065626160 Hartree
115	C5 Ryd(3p)	0.006085011	1.203787895 Hartree
116	C5 Ryd(4p)	0.000182167	0.322580881 Hartree
117	C5 Ryd(5p)	0.000056724	3.679849344 Hartree
118	C5 Val(2p)	1.076224764	-0.034424269 Hartree
119	C5 Ryd(3p)	0.003749721	0.862257145 Hartree
120	C5 Ryd(4p)	0.000240795	1.230400496 Hartree
121	C5 Ryd(5p)	0.000126809	3.462206229 Hartree
122	C5 Val(2p)	0.994708255	-0.121523927 Hartree
123	C5 Ryd(3p)	0.001067326	0.602095079 Hartree
124	C5 Ryd(4p)	0.000293201	0.280841950 Hartree
125	C5 Ryd(5p)	0.000017299	2.776482731 Hartree
126	C5 Ryd(3d)	0.000901236	2.247835369 Hartree
127	C5 Ryd(4d)	0.000409241	3.796299780 Hartree
128	C5 Ryd(3d)	0.000457326	1.270450280 Hartree
129	C5 Ryd(4d)	0.000015265	3.164111553 Hartree
130	C5 Ryd(3d)	0.000294442	1.265647729 Hartree
131	C5 Ryd(4d)	0.000096380	3.247725888 Hartree
132	C5 Ryd(3d)	0.000913170	2.278528623 Hartree
133	C5 Ryd(4d)	0.000559787	3.830624906 Hartree
134	C5 Ryd(3d)	0.001437469	1.823239785 Hartree
135	C5 Ryd(4d)	0.000023914	3.513031979 Hartree
136	C6 Cor(1s)	1.999993727	-10.557116662 Hartree
137	C6 Val(2s)	0.954819700	-0.112412553 Hartree
138	C6 Ryd(3s)	0.000949085	1.143333234 Hartree
139	C6 Ryd(4s)	0.000016285	3.543613493 Hartree
140	C6 Ryd(5s)	0.000003668	19.348699275 Hartree
141	C6 Val(2p)	1.070471730	-0.035173318 Hartree
142	C6 Ryd(3p)	0.003560206	0.836809483 Hartree
143	C6 Ryd(4p)	0.000191269	0.765749372 Hartree
144	C6 Ryd(5p)	0.000122636	3.511349715 Hartree
145	C6 Val(2p)	1.172254336	-0.068241446 Hartree
146	C6 Ryd(3p)	0.006192810	1.184503644 Hartree
147	C6 Ryd(4p)	0.000203179	0.294671126 Hartree
148	C6 Ryd(5p)	0.000046482	3.720259879 Hartree
149	C6 Val(2p)	0.971915820	-0.122372315 Hartree
150	C6 Ryd(3p)	0.001075515	0.598915942 Hartree
151	C6 Ryd(4p)	0.000287685	0.265057373 Hartree
152	C6 Ryd(5p)	0.000017834	2.774068722 Hartree
153	C6 Ryd(3d)	0.000955417	2.225232766 Hartree
154	C6 Ryd(4d)	0.000375044	3.773558052 Hartree
155	C6 Ryd(3d)	0.000275751	1.278364903 Hartree
156	C6 Ryd(4d)	0.000112621	3.224066681 Hartree
157	C6 Ryd(3d)	0.000457811	1.292455622 Hartree
158	C6 Ryd(4d)	0.000011661	3.134425098 Hartree
159	C6 Ryd(3d)	0.000890802	2.279176794 Hartree
160	C6 Ryd(4d)	0.000589767	3.809797061 Hartree
161	C6 Ryd(3d)	0.001438424	1.838604601 Hartree
162	C6 Ryd(4d)	0.000027110	3.489084849 Hartree
163	C7 Cor(1s)	1.999993610	-10.554737348 Hartree
164	C7 Val(2s)	0.948941362	-0.108952611 Hartree
165	C7 Ryd(3s)	0.000967260	1.368820782 Hartree
166	C7 Ryd(4s)	0.000014474	9.698344146 Hartree
167	C7 Ryd(5s)	0.000006863	10.869910382 Hartree
168	C7 Val(2p)	1.128841121	-0.055264367 Hartree
169	C7 Ryd(3p)	0.005216508	1.026057891 Hartree
170	C7 Ryd(4p)	0.000163243	0.679786035 Hartree
171	C7 Ryd(5p)	0.000079460	3.658178719 Hartree
172	C7 Val(2p)	1.115346758	-0.050254940 Hartree
173	C7 Ryd(3p)	0.004904335	1.013502594 Hartree
174	C7 Ryd(4p)	0.000219535	0.842161583 Hartree
175	C7 Ryd(5p)	0.000087279	3.532521279 Hartree
176	C7 Val(2p)	1.000918857	-0.124383193 Hartree
177	C7 Ryd(3p)	0.001195513	0.590035808 Hartree
178	C7 Ryd(4p)	0.000280319	0.313107300 Hartree
179	C7 Ryd(5p)	0.000020115	2.783625240 Hartree
180	C7 Ryd(3d)	0.000790220	2.294913398 Hartree
181	C7 Ryd(4d)	0.000650585	3.823138212 Hartree
182	C7 Ryd(3d)	0.000366722	1.319186228 Hartree
183	C7 Ryd(4d)	0.000041053	3.157469788 Hartree
184	C7 Ryd(3d)	0.000323868	1.320093664 Hartree
185	C7 Ryd(4d)	0.000065529	3.167799178 Hartree
186	C7 Ryd(3d)	0.000883849	2.269912336 Hartree
187	C7 Ryd(4d)	0.000309473	3.791543046 Hartree
188	C7 Ryd(3d)	0.001401858	1.872693019 Hartree
189	C7 Ryd(4d)	0.000029935	3.493005308 Hartree
190	C8 Cor(1s)	1.999993247	-10.559494003 Hartree
191	C8 Val(2s)	0.940217939	-0.103200879 Hartree
192	C8 Ryd(3s)	0.000974548	1.382258980 Hartree
193	C8 Ryd(4s)	0.000036019	7.219074261 Hartree
194	C8 Ryd(5s)	0.000005231	19.415111034 Hartree
195	C8 Val(2p)	1.167183574	-0.066123366 Hartree
196	C8 Ryd(3p)	0.005562573	1.216091704 Hartree
197	C8 Ryd(4p)	0.000225430	0.518438506 Hartree
198	C8 Ryd(5p)	0.000067080	3.632065498 Hartree
199	C8 Val(2p)	1.081894342	-0.041941485 Hartree
200	C8 Ryd(3p)	0.002734695	0.964023062 Hartree
201	C8 Ryd(5p)	0.000198266	1.279327424 Hartree
202	C8 Ryd(4p)	0.000204211	3.610560748 Hartree
203	C8 Val(2p)	0.978919874	-0.126050350 Hartree
204	C8 Ryd(3p)	0.001122017	0.621845893 Hartree
205	C8 Ryd(4p)	0.000367778	0.309418183 Hartree
206	C8 Ryd(5p)	0.000033333	2.754423079 Hartree
207	C8 Ryd(3d)	0.000934299	2.310192711 Hartree
208	C8 Ryd(4d)	0.000428302	3.828637146 Hartree
209	C8 Ryd(3d)	0.000425532	1.288892700 Hartree
210	C8 Ryd(4d)	0.000020211	3.175491132 Hartree
211	C8 Ryd(3d)	0.000357407	1.263069232 Hartree
212	C8 Ryd(4d)	0.000106232	3.249022322 Hartree
213	C8 Ryd(3d)	0.000762213	2.280205446 Hartree
214	C8 Ryd(4d)	0.000490143	3.876240328 Hartree
215	C8 Ryd(3d)	0.001433807	1.866104115 Hartree
216	C8 Ryd(4d)	0.000027526	3.546252351 Hartree
217	H9 Val(1s)	0.783685270	0.065668970 Hartree
218	H9 Ryd(2s)	0.000548591	0.834131450 Hartree
219	H9 Ryd(3s)	0.000135483	2.408026614 Hartree
220	H9 Ryd(2p)	0.000700414	2.573950093 Hartree
221	H9 Ryd(2p)	0.000116175	2.337425071 Hartree
222	H9 Ryd(2p)	0.000087872	1.837672321 Hartree
223	H10 Val(1s)	0.782794631	0.068996445 Hartree
224	H10 Ryd(2s)	0.000604240	0.918617186 Hartree
225	H10 Ryd(3s)	0.000093320	2.382557446 Hartree
226	H10 Ryd(2p)	0.000386197	2.450246873 Hartree
227	H10 Ryd(2p)	0.000340398	2.433655832 Hartree
228	H10 Ryd(2p)	0.000082188	1.842489624 Hartree
229	H11 Val(1s)	0.784388833	0.069005759 Hartree
230	H11 Ryd(2s)	0.000577255	0.895623595 Hartree
231	H11 Ryd(3s)	0.000085775	2.345317253 Hartree
232	H11 Ryd(2p)	0.000100475	2.318560460 Hartree
233	H11 Ryd(2p)	0.000673091	2.561659778 Hartree
234	H11 Ryd(2p)	0.000070991	1.832501128 Hartree
235	H12 Val(1s)	0.782606239	0.072689630 Hartree
236	H12 Ryd(2s)	0.000644462	0.915450855 Hartree
237	H12 Ryd(3s)	0.000102424	2.379035210 Hartree
238	H12 Ryd(2p)	0.000654942	2.560969802 Hartree
239	H12 Ryd(2p)	0.000124503	2.343462957 Hartree
240	H12 Ryd(2p)	0.000074355	1.840975366 Hartree
241	H13 Val(1s)	0.759262187	0.093724501 Hartree
242	H13 Ryd(2s)	0.000662516	1.005964866 Hartree
243	H13 Ryd(3s)	0.000197761	2.278228894 Hartree
244	H13 Ryd(2p)	0.000357887	2.469316679 Hartree
245	H13 Ryd(2p)	0.000417565	2.466948655 Hartree
246	H13 Ryd(2p)	0.000063033	1.864678725 Hartree
247	O14 Cor(1s)	1.999997205	-19.616112207 Hartree
248	O14 Val(2s)	1.688885343	-0.752637580 Hartree
249	O14 Ryd(3s)	0.000139913	3.546569702 Hartree
250	O14 Ryd(4s)	0.000016930	1.138672123 Hartree
251	O14 Ryd(5s)	0.000001289	47.382997142 Hartree
252	O14 Val(2p)	1.728900171	-0.339439836 Hartree
253	O14 Ryd(3p)	0.002581713	0.726188398 Hartree
254	O14 Ryd(4p)	0.000160410	1.487873559 Hartree
255	O14 Ryd(5p)	0.000020062	5.629608335 Hartree
256	O14 Val(2p)	1.763636972	-0.340415155 Hartree
257	O14 Ryd(3p)	0.002739648	0.904582963 Hartree
258	O14 Ryd(4p)	0.000155209	1.265997479 Hartree
259	O14 Ryd(5p)	0.000009347	5.567395575 Hartree
260	O14 Val(2p)	1.357064251	-0.275828775 Hartree
261	O14 Ryd(3p)	0.001126516	0.583288287 Hartree
262	O14 Ryd(4p)	0.000043328	1.175514126 Hartree
263	O14 Ryd(5p)	0.000014654	4.921254841 Hartree
264	O14 Ryd(3d)	0.005509811	2.222981530 Hartree
265	O14 Ryd(4d)	0.000016289	7.043807361 Hartree
266	O14 Ryd(3d)	0.003096080	1.806129138 Hartree
267	O14 Ryd(4d)	0.000004046	6.895353851 Hartree
268	O14 Ryd(3d)	0.002492082	1.782073653 Hartree
269	O14 Ryd(4d)	0.000002025	6.867460341 Hartree
270	O14 Ryd(3d)	0.005176448	2.058390711 Hartree
271	O14 Ryd(4d)	0.000058869	7.177844639 Hartree
272	O14 Ryd(3d)	0.001772209	1.938441553 Hartree
273	O14 Ryd(4d)	0.000003418	6.922475210 Hartree
274	H15 Val(1s)	0.765234613	0.071706150 Hartree
275	H15 Ryd(2s)	0.001135346	0.691113040 Hartree
276	H15 Ryd(3s)	0.000071620	2.198124906 Hartree
277	H15 Ryd(2p)	0.000054298	1.976948499 Hartree
278	H15 Ryd(2p)	0.000452556	2.517939094 Hartree
279	H15 Ryd(2p)	0.000005820	1.884156248 Hartree
280	H16 Val(1s)	0.774903690	0.046486310 Hartree
281	H16 Ryd(2s)	0.000612587	0.532464548 Hartree
282	H16 Ryd(3s)	0.000046708	2.373847934 Hartree
283	H16 Ryd(2p)	0.000147791	2.132728566 Hartree
284	H16 Ryd(2p)	0.000071744	2.024681415 Hartree
285	H16 Ryd(2p)	0.000256858	2.348341904 Hartree
286	H17 Val(1s)	0.774903690	0.046486310 Hartree
287	H17 Ryd(2s)	0.000612587	0.532464549 Hartree
288	H17 Ryd(3s)	0.000046708	2.373847934 Hartree
289	H17 Ryd(2p)	0.000147791	2.132728566 Hartree
290	H17 Ryd(2p)	0.000071744	2.024681415 Hartree
291	H17 Ryd(2p)	0.000256858	2.348341904 Hartree

Natural Hybrid Orbitals

Display Range		- / 291
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993489	-10.542215299 Hartree
2	CR(1)C2 s(100.00%)	1.999993035	-10.634160555 Hartree
3	CR(1)C3 s(100.00%)	1.999993476	-10.557563741 Hartree
4	CR(1)C4 s(100.00%)	1.999993307	-10.551892531 Hartree
5	CR(1)C5 s(100.00%)	1.999993607	-10.552640033 Hartree
6	CR(1)C6 s(100.00%)	1.999993727	-10.557116662 Hartree
7	CR(1)C7 s(100.00%)	1.999993610	-10.554737348 Hartree
8	CR(1)C8 s(100.00%)	1.999993247	-10.559494003 Hartree
9	CR(1)O14 s(100.00%)	1.999997205	-19.616112207 Hartree
10	LP(1)O14 s(56.20%)p0.78(43.71%)d0.00(0.09%)	1.980003906	-0.651608456 Hartree
11	LP(2)O14 s(0.03%)p99.99(99.70%)d8.21(0.27%)	1.898677865	-0.347227407 Hartree
12	BD(1)C1(C2) 1s(28.28%)p2.53(71.58%)d0.00(0.14%)	1.037440121	-0.099830640 Hartree
13	BD(1)C2(C1) 2s(34.04%)p1.94(65.92%)d0.00(0.04%)	1.003853305	-0.104609314 Hartree
14	BD(1)C1(H15) 1s(24.58%)p3.06(75.34%)d0.00(0.08%)	1.227620646	-0.152686904 Hartree
15	BD(1)H15(C1) 15s(99.95%)p0.00(0.05%)	0.765648138	0.072115859 Hartree
16	BD(1)C1(H16) 1s(23.54%)p3.24(76.36%)d0.00(0.10%)	1.204505340	-0.155481933 Hartree
17	BD(1)H16(C1) 16s(99.95%)p0.00(0.05%)	0.775265692	0.047035874 Hartree
18	BD(1)C1(H17) 1s(23.54%)p3.24(76.36%)d0.00(0.10%)	1.204505340	-0.155481933 Hartree
19	BD(1)H17(C1) 17s(99.95%)p0.00(0.05%)	0.775265692	0.047035874 Hartree
20	BD(1)C2(C3) 2s(34.58%)p1.89(65.37%)d0.00(0.05%)	0.978776015	-0.070107970 Hartree
21	BD(1)C3(C2) 3s(30.18%)p2.31(69.77%)d0.00(0.05%)	1.068279881	-0.095118148 Hartree
22	BD(1)C2(O14) 2s(31.25%)p2.20(68.63%)d0.00(0.12%)	0.689225650	0.108063099 Hartree
23	BD(1)O14(C2) 14s(43.72%)p1.28(55.87%)d0.01(0.41%)	1.316346841	-0.435622037 Hartree
24	BD(2)C2(O14) 2s(0.00%)p1.00(99.77%)d0.00(0.23%)	0.724866865	-0.101065443 Hartree
25	BD(2)O14(C2) 14s(0.00%)p1.00(99.59%)d0.00(0.41%)	1.362810835	-0.277968124 Hartree
26	BD(1)C3(C4) 3s(34.60%)p1.89(65.33%)d0.00(0.07%)	1.022483974	-0.038316286 Hartree
27	BD(1)C4(C3) 4s(35.39%)p1.82(64.49%)d0.00(0.11%)	0.972140468	-0.008819845 Hartree
28	BD(1)C3(C8) 3s(35.13%)p1.84(64.80%)d0.00(0.07%)	1.016282357	-0.038014216 Hartree
29	BD(1)C8(C3) 8s(35.97%)p1.78(63.92%)d0.00(0.11%)	0.980945320	-0.018444943 Hartree
30	BD(2)C3(C8) 3s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.040200749	-0.124337138 Hartree
31	BD(2)C8(C3) 8s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.979510821	-0.126656519 Hartree
32	BD(1)C4(C5) 4s(36.16%)p1.76(63.73%)d0.00(0.11%)	0.998028119	-0.020956362 Hartree
33	BD(1)C5(C4) 5s(36.13%)p1.76(63.75%)d0.00(0.12%)	0.995021284	-0.020874622 Hartree
34	BD(2)C4(C5) 4s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.943023387	-0.114340234 Hartree
35	BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.995643153	-0.123053096 Hartree
36	BD(1)C4(H13) 4s(28.31%)p2.53(71.66%)d0.00(0.03%)	1.234406010	-0.141160572 Hartree
37	BD(1)H13(C4) 13s(99.93%)p0.00(0.07%)	0.759806196	0.095130906 Hartree
38	BD(1)C5(C6) 5s(35.73%)p1.80(64.15%)d0.00(0.12%)	0.996723181	-0.027569181 Hartree
39	BD(1)C6(C5) 6s(35.94%)p1.78(63.94%)d0.00(0.12%)	0.998492455	-0.028654116 Hartree
40	BD(1)C5(H12) 5s(27.98%)p2.57(71.99%)d0.00(0.03%)	1.212538689	-0.140454241 Hartree
41	BD(1)H12(C5) 12s(99.94%)p0.00(0.06%)	0.783156012	0.073638719 Hartree
42	BD(1)C6(C7) 6s(35.99%)p1.77(63.89%)d0.00(0.12%)	0.996043402	-0.026985895 Hartree
43	BD(1)C7(C6) 7s(35.94%)p1.78(63.95%)d0.00(0.11%)	0.998759247	-0.028729504 Hartree
44	BD(2)C6(C7) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.972789215	-0.123651305 Hartree
45	BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.001775746	-0.125817633 Hartree
46	BD(1)C6(H11) 6s(27.91%)p2.58(72.06%)d0.00(0.03%)	1.210090909	-0.141824412 Hartree
47	BD(1)H11(C6) 11s(99.94%)p0.00(0.06%)	0.784934789	0.069832677 Hartree
48	BD(1)C7(C8) 7s(35.94%)p1.78(63.94%)d0.00(0.11%)	0.989130264	-0.024383881 Hartree
49	BD(1)C8(C7) 8s(36.08%)p1.77(63.81%)d0.00(0.11%)	1.004655898	-0.031843117 Hartree
50	BD(1)C7(H10) 7s(27.97%)p2.57(72.00%)d0.00(0.03%)	1.212132789	-0.143369236 Hartree
51	BD(1)H10(C7) 10s(99.94%)p0.00(0.06%)	0.783311027	0.069962400 Hartree
52	BD(1)C8(H9) 8s(27.80%)p2.60(72.17%)d0.00(0.04%)	1.209535383	-0.143651743 Hartree
53	BD(1)H9(C8) 9s(99.93%)p0.00(0.07%)	0.784301217	0.066751075 Hartree
54	RY(1)C1 s(5.69%)p16.06(91.43%)d0.50(2.87%)	0.001909602	0.893094520 Hartree
55	RY(2)C1 s(23.30%)p2.83(65.97%)d0.46(10.74%)	0.000697420	0.944255940 Hartree
56	RY(3)C1 s(14.74%)p0.85(12.56%)d4.93(72.71%)	0.000359112	1.734501448 Hartree
57	RY(4)C1 s(0.00%)p1.00(67.91%)d0.47(32.09%)	0.000357382	0.887004487 Hartree
58	RY(5)C1 s(7.95%)p5.55(44.13%)d6.03(47.92%)	0.000127048	2.357500762 Hartree
59	RY(6)C1 s(0.00%)p1.00(8.64%)d10.57(91.36%)	0.000112704	1.300269035 Hartree
60	RY(7)C1 s(26.88%)p2.20(59.04%)d0.52(14.08%)	0.000060437	1.964156918 Hartree
61	RY(8)C1 s(8.58%)p2.36(20.25%)d8.29(71.16%)	0.000026174	1.539968311 Hartree
62	RY(9)C1 s(11.59%)p3.35(38.78%)d4.28(49.63%)	0.000011925	0.978482335 Hartree
63	RY(10)C1 s(21.11%)p2.45(51.66%)d1.29(27.23%)	0.000007691	2.800406274 Hartree
64	RY(11)C1 s(0.00%)p1.00(26.61%)d2.76(73.39%)	0.000005254	1.410662587 Hartree
65	RY(12)C1 s(55.78%)p0.49(27.16%)d0.31(17.06%)	0.000006065	4.083257471 Hartree
66	RY(13)C1 s(0.00%)p1.00(90.62%)d0.10(9.38%)	0.000002495	0.625068132 Hartree
67	RY(14)C1 s(7.90%)p10.16(80.20%)d1.51(11.90%)	0.000000376	1.506099970 Hartree
68	RY(15)C1 s(0.00%)p1.00(93.96%)d0.06(6.04%)	0.000000000	2.724315138 Hartree
69	RY(16)C1 s(58.72%)p0.18(10.53%)d0.52(30.75%)	0.000000141	11.983379694 Hartree
70	RY(17)C1 s(23.77%)p0.40(9.47%)d2.81(66.76%)	0.000001123	7.671422328 Hartree
71	RY(18)C1 s(0.00%)p1.00(12.17%)d7.22(87.83%)	0.000000000	3.050560580 Hartree
72	RY(19)C1 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.000000000	3.531364588 Hartree
73	RY(20)C1 s(15.11%)p5.12(77.34%)d0.50(7.55%)	0.000000348	2.335356519 Hartree
74	RY(21)C1 s(13.06%)p0.59(7.65%)d6.07(79.29%)	0.000000042	5.659125080 Hartree
75	RY(22)C1 s(5.88%)p0.69(4.06%)d15.31(90.06%)	0.000000011	4.346280245 Hartree
76	RY(1)C2 s(13.32%)p6.48(86.27%)d0.03(0.41%)	0.015236595	0.985300039 Hartree
77	RY(2)C2 s(1.65%)p33.33(55.11%)d26.15(43.24%)	0.003942058	1.947153465 Hartree
78	RY(3)C2 s(12.02%)p3.77(45.28%)d3.55(42.70%)	0.001909196	2.121014635 Hartree
79	RY(4)C2 s(0.00%)p1.00(25.14%)d2.98(74.86%)	0.001907010	1.442641694 Hartree
80	RY(5)C2 s(13.56%)p1.56(21.19%)d4.81(65.26%)	0.000737332	2.796408976 Hartree
81	RY(6)C2 s(0.00%)p1.00(28.72%)d2.48(71.28%)	0.000384676	1.924301696 Hartree
82	RY(7)C2 s(17.50%)p1.50(26.28%)d3.21(56.22%)	0.000346796	4.429372983 Hartree
83	RY(8)C2 s(9.79%)p1.52(14.93%)d7.69(75.29%)	0.000210476	2.115461258 Hartree
84	RY(9)C2 s(23.36%)p0.54(12.59%)d2.74(64.05%)	0.000184708	1.944810028 Hartree
85	RY(10)C2 s(11.61%)p7.19(83.42%)d0.43(4.97%)	0.000080104	2.720895263 Hartree
86	RY(11)C2 s(0.00%)p1.00(32.02%)d2.12(67.98%)	0.000068767	1.185597621 Hartree
87	RY(12)C2 s(56.47%)p0.48(27.17%)d0.29(16.36%)	0.000035323	9.362269216 Hartree
88	RY(13)C2 s(20.20%)p2.46(49.64%)d1.49(30.16%)	0.000013764	2.238890093 Hartree
89	RY(14)C2 s(0.00%)p1.00(16.00%)d5.25(84.00%)	0.000012465	2.615749940 Hartree
90	RY(15)C2 s(6.81%)p9.47(64.50%)d4.21(28.69%)	0.000005913	2.142625692 Hartree
91	RY(16)C2 s(17.87%)p2.27(40.52%)d2.33(41.61%)	0.000002412	2.850944610 Hartree
92	RY(17)C2 s(8.10%)p7.06(57.19%)d4.28(34.71%)	0.000000545	2.925617897 Hartree
93	RY(18)C2 s(0.00%)p1.00(98.84%)d0.01(1.16%)	0.000000000	1.682801228 Hartree
94	RY(19)C2 s(0.00%)p1.00(98.80%)d0.01(1.20%)	0.000000000	1.460771005 Hartree
95	RY(20)C2 s(0.00%)p1.00(0.70%)d99.99(99.30%)	0.000000000	2.793167416 Hartree
96	RY(21)C2 s(24.08%)p0.30(7.20%)d2.85(68.72%)	0.000000439	3.388845138 Hartree
97	RY(22)C2 s(63.82%)p0.14(8.78%)d0.43(27.40%)	0.000000158	3.240239808 Hartree
98	RY(1)C3 s(1.38%)p64.08(88.45%)d7.37(10.17%)	0.007089631	1.377963554 Hartree
99	RY(2)C3 s(2.12%)p40.19(85.29%)d5.93(12.59%)	0.004519320	1.306701638 Hartree
100	RY(3)C3 s(0.00%)p1.00(92.37%)d0.08(7.63%)	0.001050260	0.576093238 Hartree
101	RY(4)C3 s(64.41%)p0.24(15.61%)d0.31(19.98%)	0.000919516	1.502987162 Hartree
102	RY(5)C3 s(19.75%)p0.40(7.96%)d3.66(72.29%)	0.000660684	2.728678573 Hartree
103	RY(6)C3 s(0.00%)p1.00(1.08%)d91.42(98.92%)	0.000554044	2.152139015 Hartree
104	RY(7)C3 s(5.27%)p6.00(31.63%)d11.96(63.10%)	0.000488254	3.456398660 Hartree
105	RY(8)C3 s(0.00%)p1.00(6.82%)d13.67(93.18%)	0.000228855	1.703024736 Hartree
106	RY(9)C3 s(2.28%)p30.13(68.74%)d12.70(28.98%)	0.000221252	1.714752969 Hartree
107	RY(10)C3 s(8.78%)p2.17(19.02%)d8.22(72.20%)	0.000124839	4.231819375 Hartree
108	RY(11)C3 s(0.85%)p67.68(57.37%)d49.29(41.78%)	0.000112786	3.080929718 Hartree
109	RY(12)C3 s(1.50%)p42.31(63.27%)d23.56(35.23%)	0.000059900	3.180656284 Hartree
110	RY(13)C3 s(15.40%)p3.51(54.04%)d1.98(30.56%)	0.000041335	4.437582936 Hartree
111	RY(14)C3 s(0.00%)p1.00(27.06%)d2.70(72.94%)	0.000034919	1.846166013 Hartree
112	RY(15)C3 s(63.62%)p0.16(10.14%)d0.41(26.24%)	0.000008474	2.974343853 Hartree
113	RY(16)C3 s(2.97%)p16.81(49.97%)d15.83(47.06%)	0.000005247	3.176521419 Hartree
114	RY(17)C3 s(24.07%)p1.66(39.88%)d1.50(36.04%)	0.000002943	4.575562228 Hartree
115	RY(18)C3 s(0.00%)p1.00(73.38%)d0.36(26.62%)	0.000000000	1.595803698 Hartree
116	RY(19)C3 s(0.00%)p1.00(96.23%)d0.04(3.77%)	0.000000000	2.326862063 Hartree
117	RY(20)C3 s(0.00%)p1.00(3.08%)d31.52(96.92%)	0.000000000	2.963644231 Hartree
118	RY(21)C3 s(79.76%)p0.05(3.86%)d0.21(16.38%)	0.000000210	7.658743708 Hartree
119	RY(22)C3 s(7.92%)p0.62(4.89%)d11.01(87.19%)	0.000000557	4.616046184 Hartree
120	RY(1)C4 s(0.32%)p99.99(89.41%)d31.67(10.27%)	0.006909833	1.374571660 Hartree
121	RY(2)C4 s(0.23%)p99.99(91.14%)d38.07(8.64%)	0.002489038	1.059042388 Hartree
122	RY(3)C4 s(0.00%)p1.00(82.40%)d0.21(17.60%)	0.001070535	0.612855055 Hartree
123	RY(4)C4 s(51.98%)p0.11(5.76%)d0.81(42.26%)	0.000602568	2.266919460 Hartree
124	RY(5)C4 s(0.00%)p1.00(8.40%)d10.90(91.60%)	0.000395105	2.033513032 Hartree
125	RY(6)C4 s(1.04%)p25.37(26.29%)d70.14(72.67%)	0.000309356	3.190888988 Hartree
126	RY(7)C4 s(22.86%)p1.67(38.07%)d1.71(39.08%)	0.000227435	2.431356528 Hartree
127	RY(8)C4 s(2.69%)p13.40(36.06%)d22.77(61.25%)	0.000122783	2.402642373 Hartree
128	RY(9)C4 s(0.66%)p99.99(68.14%)d47.48(31.20%)	0.000098195	1.887020207 Hartree
129	RY(10)C4 s(22.85%)p1.69(38.57%)d1.69(38.59%)	0.000035626	4.351205118 Hartree
130	RY(11)C4 s(0.00%)p1.00(46.61%)d1.15(53.39%)	0.000031381	1.209605933 Hartree
131	RY(12)C4 s(9.97%)p2.17(21.64%)d6.86(68.39%)	0.000013521	3.667858968 Hartree
132	RY(13)C4 s(47.92%)p0.53(25.47%)d0.56(26.61%)	0.000007966	1.998131893 Hartree
133	RY(14)C4 s(0.00%)p1.00(6.68%)d13.97(93.32%)	0.000005037	1.386568590 Hartree
134	RY(15)C4 s(47.05%)p0.27(12.82%)d0.85(40.13%)	0.000005548	8.528444289 Hartree
135	RY(16)C4 s(25.84%)p2.05(52.95%)d0.82(21.22%)	0.000003030	5.389618804 Hartree
136	RY(17)C4 s(17.77%)p2.85(50.58%)d1.78(31.64%)	0.000001917	3.973019324 Hartree
137	RY(18)C4 s(46.44%)p0.72(33.61%)d0.43(19.95%)	0.000000159	4.546891265 Hartree
138	RY(19)C4 s(0.00%)p1.00(29.21%)d2.42(70.79%)	0.000000000	2.206620102 Hartree
139	RY(20)C4 s(0.00%)p1.00(29.51%)d2.39(70.49%)	0.000000000	2.373245382 Hartree
140	RY(21)C4 s(0.00%)p1.00(97.25%)d0.03(2.75%)	0.000000000	2.914797243 Hartree
141	RY(22)C4 s(2.54%)p3.79(9.62%)d34.60(87.85%)	0.000000405	3.617642570 Hartree
142	RY(1)C5 s(0.13%)p99.99(85.96%)d99.99(13.91%)	0.005990747	1.374644303 Hartree
143	RY(2)C5 s(0.01%)p1.00(97.78%)d0.02(2.21%)	0.001504168	1.425949384 Hartree
144	RY(3)C5 s(0.00%)p1.00(86.74%)d0.15(13.26%)	0.000874297	0.400042820 Hartree
145	RY(4)C5 s(35.83%)p0.23(8.08%)d1.57(56.09%)	0.000527045	2.094329837 Hartree
146	RY(5)C5 s(0.00%)p1.00(2.15%)d45.58(97.85%)	0.000421921	2.307827707 Hartree
147	RY(6)C5 s(2.55%)p10.74(27.34%)d27.54(70.11%)	0.000367549	2.553644248 Hartree
148	RY(7)C5 s(4.39%)p4.57(20.03%)d17.23(75.58%)	0.000096816	2.532207739 Hartree
149	RY(8)C5 s(9.48%)p8.84(83.87%)d0.70(6.64%)	0.000044002	2.140005787 Hartree
150	RY(9)C5 s(38.47%)p0.49(18.74%)d1.11(42.78%)	0.000038010	2.246255854 Hartree
151	RY(10)C5 s(27.61%)p2.02(55.69%)d0.60(16.70%)	0.000014411	2.765151761 Hartree
152	RY(11)C5 s(12.59%)p1.79(22.50%)d5.16(64.91%)	0.000011718	3.433985336 Hartree
153	RY(12)C5 s(6.51%)p0.91(5.95%)d13.44(87.54%)	0.000007501	2.808056106 Hartree
154	RY(13)C5 s(0.00%)p1.00(32.61%)d2.07(67.39%)	0.000005810	1.057102683 Hartree
155	RY(14)C5 s(0.00%)p1.00(62.96%)d0.59(37.04%)	0.000004314	1.284377638 Hartree
156	RY(15)C5 s(35.11%)p1.27(44.74%)d0.57(20.15%)	0.000002700	3.577169232 Hartree
157	RY(16)C5 s(18.84%)p2.42(45.64%)d1.89(35.52%)	0.000000125	5.321961541 Hartree
158	RY(17)C5 s(0.00%)p1.00(22.38%)d3.47(77.62%)	0.000000000	1.727605603 Hartree
159	RY(18)C5 s(0.00%)p1.00(2.56%)d38.10(97.44%)	0.000000000	3.134691275 Hartree
160	RY(19)C5 s(30.16%)p0.50(15.04%)d1.82(54.80%)	0.000000557	7.430803156 Hartree
161	RY(20)C5 s(30.57%)p1.57(47.93%)d0.70(21.49%)	0.000000633	2.945380215 Hartree
162	RY(21)C5 s(47.90%)p0.43(20.80%)d0.65(31.29%)	0.000001447	6.787653133 Hartree
163	RY(22)C5 s(0.00%)p1.00(90.65%)d0.10(9.35%)	0.000000000	2.697236654 Hartree
164	RY(1)C6 s(0.15%)p99.99(86.51%)d90.83(13.35%)	0.005910179	1.375238147 Hartree
165	RY(2)C6 s(0.04%)p99.99(98.21%)d48.61(1.75%)	0.001422404	1.364716032 Hartree
166	RY(3)C6 s(0.00%)p1.00(85.57%)d0.17(14.43%)	0.000919284	0.423296785 Hartree
167	RY(4)C6 s(40.30%)p0.15(6.21%)d1.33(53.49%)	0.000619775	1.869196389 Hartree
168	RY(5)C6 s(0.00%)p1.00(0.92%)d99.99(99.08%)	0.000444725	2.408940910 Hartree
169	RY(6)C6 s(0.15%)p99.99(30.01%)d99.99(69.84%)	0.000357833	2.459552530 Hartree
170	RY(7)C6 s(7.81%)p2.51(19.61%)d9.29(72.58%)	0.000085939	2.332762483 Hartree
171	RY(8)C6 s(43.10%)p0.61(26.21%)d0.71(30.68%)	0.000032003	1.754190976 Hartree
172	RY(9)C6 s(2.55%)p34.89(89.00%)d3.31(8.45%)	0.000022017	1.986400565 Hartree
173	RY(10)C6 s(15.46%)p2.09(32.39%)d3.37(52.14%)	0.000012838	5.113385437 Hartree
174	RY(11)C6 s(2.02%)p3.51(7.09%)d45.03(90.89%)	0.000009878	2.943777054 Hartree
175	RY(12)C6 s(41.45%)p0.81(33.76%)d0.60(24.78%)	0.000002935	2.972864323 Hartree
176	RY(13)C6 s(20.80%)p2.05(42.54%)d1.76(36.65%)	0.000003753	3.161077496 Hartree
177	RY(14)C6 s(0.00%)p1.00(79.07%)d0.26(20.93%)	0.000000483	1.447096852 Hartree
178	RY(15)C6 s(0.00%)p1.00(95.05%)d0.05(4.95%)	0.000000000	2.167603855 Hartree
179	RY(16)C6 s(23.11%)p2.14(49.51%)d1.18(27.38%)	0.000000839	4.557340142 Hartree
180	RY(17)C6 s(0.00%)p1.00(12.22%)d7.18(87.78%)	0.000000991	1.714044864 Hartree
181	RY(18)C6 s(0.00%)p1.00(23.67%)d3.22(76.33%)	0.000000000	1.266534402 Hartree
182	RY(19)C6 s(0.00%)p1.00(3.55%)d27.17(96.45%)	0.000000000	3.141115661 Hartree
183	RY(20)C6 s(14.67%)p2.21(32.39%)d3.61(52.94%)	0.000000527	3.188140593 Hartree
184	RY(21)C6 s(3.56%)p12.39(44.09%)d14.71(52.35%)	0.000000095	2.522228924 Hartree
185	RY(22)C6 s(84.98%)p0.03(2.58%)d0.15(12.44%)	0.000000168	14.145209360 Hartree
186	RY(1)C7 s(0.12%)p99.99(86.52%)d99.99(13.37%)	0.006243884	1.378306498 Hartree
187	RY(2)C7 s(0.23%)p99.99(98.37%)d6.16(1.40%)	0.001523151	1.389956260 Hartree
188	RY(3)C7 s(0.00%)p1.00(88.52%)d0.13(11.48%)	0.001016273	0.416140577 Hartree
189	RY(4)C7 s(42.39%)p0.14(6.07%)d1.22(51.54%)	0.000569717	2.227980062 Hartree
190	RY(5)C7 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000406879	2.409405569 Hartree
191	RY(6)C7 s(1.42%)p18.33(26.04%)d51.04(72.54%)	0.000284843	2.751570457 Hartree
192	RY(7)C7 s(5.09%)p4.23(21.54%)d14.42(73.37%)	0.000107264	2.699877612 Hartree
193	RY(8)C7 s(29.81%)p0.87(25.81%)d1.49(44.38%)	0.000036905	1.862516998 Hartree
194	RY(9)C7 s(12.91%)p5.79(74.78%)d0.95(12.32%)	0.000026271	2.105459521 Hartree
195	RY(10)C7 s(10.83%)p4.94(53.45%)d3.30(35.72%)	0.000014407	4.286904368 Hartree
196	RY(11)C7 s(18.37%)p1.71(31.41%)d2.73(50.22%)	0.000010426	2.065369217 Hartree
197	RY(12)C7 s(0.00%)p1.00(14.40%)d5.94(85.60%)	0.000010600	1.219960106 Hartree
198	RY(13)C7 s(14.78%)p1.81(26.81%)d3.95(58.41%)	0.000007117	3.294651775 Hartree
199	RY(14)C7 s(0.00%)p1.00(83.59%)d0.20(16.41%)	0.000002479	0.743636536 Hartree
200	RY(15)C7 s(54.12%)p0.24(13.12%)d0.61(32.76%)	0.000002818	1.980051451 Hartree
201	RY(16)C7 s(26.99%)p1.90(51.29%)d0.81(21.73%)	0.000002749	4.618527797 Hartree
202	RY(17)C7 s(46.07%)p0.60(27.86%)d0.57(26.08%)	0.000000733	7.969015505 Hartree
203	RY(18)C7 s(29.70%)p1.80(53.44%)d0.57(16.86%)	0.000001077	6.595525984 Hartree
204	RY(19)C7 s(0.00%)p1.00(12.99%)d6.70(87.01%)	0.000000000	2.380812041 Hartree
205	RY(20)C7 s(0.00%)p1.00(93.37%)d0.07(6.63%)	0.000000000	2.709091949 Hartree
206	RY(21)C7 s(0.00%)p1.00(7.11%)d13.06(92.89%)	0.000000000	2.773704868 Hartree
207	RY(22)C7 s(7.34%)p0.49(3.59%)d12.13(89.07%)	0.000000456	4.990785929 Hartree
208	RY(1)C8 s(0.40%)p99.99(87.07%)d31.57(12.54%)	0.005467792	1.410554162 Hartree
209	RY(2)C8 s(1.25%)p72.58(90.77%)d6.38(7.98%)	0.001393365	1.377816533 Hartree
210	RY(3)C8 s(0.00%)p1.00(85.25%)d0.17(14.75%)	0.001236977	0.504354613 Hartree
211	RY(4)C8 s(33.13%)p0.42(13.76%)d1.60(53.11%)	0.000572315	2.199446237 Hartree
212	RY(5)C8 s(0.00%)p1.00(10.86%)d8.20(89.14%)	0.000565619	1.949361617 Hartree
213	RY(6)C8 s(4.93%)p6.68(32.93%)d12.61(62.14%)	0.000341679	3.040861459 Hartree
214	RY(7)C8 s(15.80%)p2.10(33.19%)d3.23(51.01%)	0.000183741	2.282913655 Hartree
215	RY(8)C8 s(14.20%)p3.04(43.11%)d3.01(42.69%)	0.000117712	1.840418070 Hartree
216	RY(9)C8 s(3.41%)p17.91(61.13%)d10.39(35.46%)	0.000078000	2.226811510 Hartree
217	RY(10)C8 s(10.92%)p4.27(46.63%)d3.89(42.45%)	0.000037596	2.486132303 Hartree
218	RY(11)C8 s(0.00%)p1.00(16.05%)d5.23(83.95%)	0.000032042	1.038551034 Hartree
219	RY(12)C8 s(3.07%)p11.06(34.00%)d20.48(62.93%)	0.000019421	3.130144908 Hartree
220	RY(13)C8 s(17.81%)p1.21(21.54%)d3.40(60.64%)	0.000017640	2.642356478 Hartree
221	RY(14)C8 s(16.03%)p3.54(56.74%)d1.70(27.23%)	0.000010134	2.799005510 Hartree
222	RY(15)C8 s(0.00%)p1.00(18.22%)d4.49(81.78%)	0.000006924	1.847793143 Hartree
223	RY(16)C8 s(44.67%)p0.21(9.16%)d1.03(46.17%)	0.000001522	6.471554622 Hartree
224	RY(17)C8 s(49.02%)p0.48(23.59%)d0.56(27.39%)	0.000002146	5.550347150 Hartree
225	RY(18)C8 s(76.08%)p0.24(18.16%)d0.08(5.76%)	0.000000414	14.636503334 Hartree
226	RY(19)C8 s(0.00%)p1.00(96.43%)d0.04(3.57%)	0.000000000	2.838047619 Hartree
227	RY(20)C8 s(0.00%)p1.00(72.81%)d0.37(27.19%)	0.000000000	1.158945357 Hartree
228	RY(21)C8 s(0.00%)p1.00(0.44%)d99.99(99.56%)	0.000000000	3.325715325 Hartree
229	RY(22)C8 s(9.43%)p3.01(28.33%)d6.60(62.24%)	0.000000121	4.832391455 Hartree
230	RY(1)H9 s(89.21%)p0.12(10.79%)	0.000605450	1.126456404 Hartree
231	RY(2)H9 s(75.41%)p0.33(24.59%)	0.000182124	2.557180463 Hartree
232	RY(3)H9 s(0.00%)p1.00(100.00%)	0.000087872	1.837672321 Hartree
233	RY(4)H9 s(2.09%)p46.75(97.91%)	0.000079024	2.305204887 Hartree
234	RY(5)H9 s(33.36%)p2.00(66.64%)	0.000018119	2.163609370 Hartree
235	RY(1)H10 s(88.55%)p0.13(11.45%)	0.000671964	1.245440020 Hartree
236	RY(2)H10 s(62.87%)p0.59(37.13%)	0.000147991	2.469256863 Hartree
237	RY(3)H10 s(0.00%)p1.00(100.00%)	0.000082188	1.842489624 Hartree
238	RY(4)H10 s(0.34%)p99.99(99.66%)	0.000066434	2.277839703 Hartree
239	RY(5)H10 s(48.30%)p1.07(51.70%)	0.000021371	2.191574796 Hartree
240	RY(1)H11 s(85.37%)p0.17(14.63%)	0.000663059	1.301596442 Hartree
241	RY(2)H11 s(63.49%)p0.58(36.51%)	0.000139335	2.364981065 Hartree
242	RY(3)H11 s(0.00%)p1.00(100.00%)	0.000070991	1.832501128 Hartree
243	RY(4)H11 s(0.13%)p99.99(99.87%)	0.000069923	2.299853006 Hartree
244	RY(5)H11 s(51.08%)p0.96(48.92%)	0.000018322	2.153903655 Hartree
245	RY(1)H12 s(87.72%)p0.14(12.28%)	0.000723762	1.261141164 Hartree
246	RY(2)H12 s(66.11%)p0.51(33.89%)	0.000157791	2.443328645 Hartree
247	RY(3)H12 s(0.65%)p99.99(99.35%)	0.000076641	2.310987747 Hartree
248	RY(4)H12 s(0.00%)p1.00(100.00%)	0.000074355	1.840975366 Hartree
249	RY(5)H12 s(45.58%)p1.19(54.42%)	0.000018365	2.182512179 Hartree
250	RY(1)H13 s(95.51%)p0.05(4.49%)	0.000688863	1.064752068 Hartree
251	RY(2)H13 s(64.73%)p0.54(35.27%)	0.000300160	2.737858189 Hartree
252	RY(3)H13 s(3.79%)p25.39(96.21%)	0.000081886	2.300656590 Hartree
253	RY(4)H13 s(0.00%)p1.00(100.00%)	0.000063033	1.864678725 Hartree
254	RY(5)H13 s(36.04%)p1.77(63.96%)	0.000020810	2.115785841 Hartree
255	RY(1)O14 s(0.73%)p99.99(98.03%)d1.72(1.25%)	0.004045252	0.928205609 Hartree
256	RY(2)O14 s(0.00%)p1.00(98.91%)d0.01(1.09%)	0.000988391	0.494348017 Hartree
257	RY(3)O14 s(11.07%)p7.74(85.67%)d0.29(3.26%)	0.000452664	0.820367021 Hartree
258	RY(4)O14 s(13.08%)p0.88(11.47%)d5.77(75.45%)	0.000139509	2.591055562 Hartree
259	RY(5)O14 s(47.94%)p0.35(16.98%)d0.73(35.09%)	0.000058930	3.410691059 Hartree
260	RY(6)O14 s(0.00%)p1.00(23.19%)d3.31(76.81%)	0.000042105	1.485780715 Hartree
261	RY(7)O14 s(3.18%)p24.34(77.51%)d6.06(19.30%)	0.000028012	1.942228852 Hartree
262	RY(8)O14 s(16.48%)p1.72(28.39%)d3.34(55.13%)	0.000019293	2.167139001 Hartree
263	RY(9)O14 s(35.91%)p0.16(5.59%)d1.63(58.50%)	0.000004147	2.283321012 Hartree
264	RY(10)O14 s(23.90%)p2.13(50.82%)d1.06(25.28%)	0.000003965	1.366777396 Hartree
265	RY(11)O14 s(0.00%)p1.00(73.08%)d0.37(26.92%)	0.000001606	1.431610571 Hartree
266	RY(12)O14 s(6.86%)p11.64(79.90%)d1.93(13.24%)	0.000002020	6.057494034 Hartree
267	RY(13)O14 s(18.17%)p3.79(68.90%)d0.71(12.93%)	0.000000474	6.991777546 Hartree
268	RY(14)O14 s(59.95%)p0.19(11.26%)d0.48(28.79%)	0.000000031	28.371058674 Hartree
269	RY(15)O14 s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.000000000	5.115236942 Hartree
270	RY(16)O14 s(21.91%)p0.19(4.23%)d3.37(73.86%)	0.000000011	15.458170505 Hartree
271	RY(17)O14 s(0.00%)p1.00(0.29%)d99.99(99.71%)	0.000000000	3.666135779 Hartree
272	RY(18)O14 s(0.00%)p1.00(1.13%)d87.50(98.87%)	0.000000000	5.484923985 Hartree
273	RY(19)O14 s(0.00%)p1.00(3.88%)d24.80(96.12%)	0.000000046	6.355177577 Hartree
274	RY(20)O14 s(33.06%)p1.33(43.94%)d0.70(23.00%)	0.000001006	6.529881342 Hartree
275	RY(21)O14 s(2.93%)p4.78(14.01%)d28.31(83.05%)	0.000000106	7.375059070 Hartree
276	RY(22)O14 s(4.86%)p0.83(4.03%)d18.75(91.11%)	0.000000019	8.722564925 Hartree
277	RY(1)H15 s(98.48%)p0.02(1.52%)	0.001152953	0.703866562 Hartree
278	RY(2)H15 s(72.05%)p0.39(27.95%)	0.000089867	2.474236477 Hartree
279	RY(3)H15 s(11.50%)p7.69(88.50%)	0.000045747	2.015650177 Hartree
280	RY(4)H15 s(18.01%)p4.55(81.99%)	0.000011728	2.189962613 Hartree
281	RY(5)H15 s(0.00%)p1.00(100.00%)	0.000005820	1.884156248 Hartree
282	RY(1)H16 s(99.34%)p0.01(0.66%)	0.000616789	0.550293781 Hartree
283	RY(2)H16 s(32.62%)p2.07(67.38%)	0.000070643	2.049690467 Hartree
284	RY(3)H16 s(47.53%)p1.10(52.47%)	0.000046334	2.427353608 Hartree
285	RY(4)H16 s(0.86%)p99.99(99.14%)	0.000031572	2.291410660 Hartree
286	RY(5)H16 s(19.70%)p4.08(80.30%)	0.000008349	2.092766288 Hartree
287	RY(1)H17 s(99.34%)p0.01(0.66%)	0.000616789	0.550293781 Hartree
288	RY(2)H17 s(32.62%)p2.07(67.38%)	0.000070643	2.049690467 Hartree
289	RY(3)H17 s(47.53%)p1.10(52.47%)	0.000046334	2.427353608 Hartree
290	RY(4)H17 s(0.86%)p99.99(99.14%)	0.000031572	2.291410660 Hartree
291	RY(5)H17 s(19.70%)p4.08(80.30%)	0.000008349	2.092766288 Hartree

Natural Bond Orbitals

Display Range		- / 291
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999993489	-10.542215299 Hartree
2	CR(1)C2	2	1.999993035	-10.634160555 Hartree
3	CR(1)C3	3	1.999993476	-10.557563741 Hartree
4	CR(1)C4	4	1.999993307	-10.551892531 Hartree
5	CR(1)C5	5	1.999993607	-10.552640033 Hartree
6	CR(1)C6	6	1.999993727	-10.557116662 Hartree
7	CR(1)C7	7	1.999993610	-10.554737348 Hartree
8	CR(1)C8	8	1.999993247	-10.559494003 Hartree
9	CR(1)O14	9	1.999997205	-19.616112207 Hartree
10	LP(1)O14	10	1.980003906	-0.651608456 Hartree
11	LP(2)O14	11	1.898677865	-0.347227407 Hartree
12	BD(1)C1-C2	12, 13	1.989997539	-0.644287423 Hartree
13	BD(1)C1-H15	14, 15	1.989395451	-0.551211314 Hartree
14	BD(1)C1-H16	16, 17	1.974577830	-0.555950100 Hartree
15	BD(1)C1-H17	18, 19	1.974577830	-0.555950100 Hartree
16	BD(1)C2-C3	20, 21	1.978744498	-0.650274255 Hartree
17	BD(1)C2-O14	22, 23	1.995030618	-1.025528375 Hartree
18	BD(2)C2-O14	24, 25	1.976283277	-0.451489002 Hartree
19	BD(1)C3-C4	26, 27	1.972194386	-0.671030100 Hartree
20	BD(1)C3-C8	28, 29	1.974517550	-0.679750855 Hartree
21	BD(2)C3-C8	30, 31	1.654346250	-0.304210248 Hartree
22	BD(1)C4-C5	32, 33	1.978392275	-0.678419848 Hartree
23	BD(2)C4-C5	34, 35	1.650461707	-0.299236384 Hartree
24	BD(1)C4-H13	36, 37	1.979067559	-0.551529083 Hartree
25	BD(1)C5-C6	38, 39	1.978948984	-0.678746090 Hartree
26	BD(1)C5-H12	40, 41	1.981365205	-0.560357283 Hartree
27	BD(1)C6-C7	42, 43	1.978928398	-0.681399891 Hartree
28	BD(2)C6-C7	44, 45	1.655090788	-0.303133896 Hartree
29	BD(1)C6-H11	46, 47	1.981315608	-0.563872468 Hartree
30	BD(1)C7-C8	48, 49	1.978037778	-0.681047985 Hartree
31	BD(1)C7-H10	50, 51	1.981342818	-0.563265697 Hartree
32	BD(1)C8-H9	52, 53	1.979583485	-0.567482173 Hartree
33	BD*(1)C1-C2		0.051295887	0.439847469 Hartree
34	BD*(1)C1-H15		0.003873332	0.470640269 Hartree
35	BD*(1)C1-H16		0.005193202	0.447504041 Hartree
36	BD*(1)C1-H17		0.005193202	0.447504041 Hartree
37	BD*(1)C2-C3		0.068311398	0.485048137 Hartree
38	BD*(1)C2-O14		0.010541872	0.697969437 Hartree
39	BD*(2)C2-O14		0.111394423	0.072455435 Hartree
40	BD*(1)C3-C4		0.022430056	0.623893970 Hartree
41	BD*(1)C3-C8		0.022710127	0.623291696 Hartree
42	BD*(2)C3-C8		0.365365320	0.053216592 Hartree
43	BD*(1)C4-C5		0.014657127	0.636588863 Hartree
44	BD*(2)C4-C5		0.288204833	0.061843054 Hartree
45	BD*(1)C4-H13		0.015144648	0.505499418 Hartree
46	BD*(1)C5-C6		0.016266652	0.622522793 Hartree
47	BD*(1)C5-H12		0.014329496	0.493541761 Hartree
48	BD*(1)C6-C7		0.015874251	0.625684491 Hartree
49	BD*(2)C6-C7		0.319474172	0.053664957 Hartree
50	BD*(1)C6-H11		0.013710090	0.491880733 Hartree
51	BD*(1)C7-C8		0.015748384	0.624820987 Hartree
52	BD*(1)C7-H10		0.014100998	0.489858861 Hartree
53	BD*(1)C8-H9		0.014253115	0.490581504 Hartree
54	RY(1)C1	54	0.001909602	0.893094520 Hartree
55	RY(2)C1	55	0.000697420	0.944255940 Hartree
56	RY(3)C1	56	0.000359112	1.734501448 Hartree
57	RY(4)C1	57	0.000357382	0.887004487 Hartree
58	RY(5)C1	58	0.000127048	2.357500762 Hartree
59	RY(6)C1	59	0.000112704	1.300269035 Hartree
60	RY(7)C1	60	0.000060437	1.964156918 Hartree
61	RY(8)C1	61	0.000026174	1.539968311 Hartree
62	RY(9)C1	62	0.000011925	0.978482335 Hartree
63	RY(10)C1	63	0.000007691	2.800406274 Hartree
64	RY(11)C1	64	0.000005254	1.410662587 Hartree
65	RY(12)C1	65	0.000006065	4.083257471 Hartree
66	RY(13)C1	66	0.000002495	0.625068132 Hartree
67	RY(14)C1	67	0.000000376	1.506099970 Hartree
68	RY(15)C1	68	0.000000000	2.724315138 Hartree
69	RY(16)C1	69	0.000000141	11.983379694 Hartree
70	RY(17)C1	70	0.000001123	7.671422328 Hartree
71	RY(18)C1	71	0.000000000	3.050560580 Hartree
72	RY(19)C1	72	0.000000000	3.531364588 Hartree
73	RY(20)C1	73	0.000000348	2.335356519 Hartree
74	RY(21)C1	74	0.000000042	5.659125080 Hartree
75	RY(22)C1	75	0.000000011	4.346280245 Hartree
76	RY(1)C2	76	0.015236595	0.985300039 Hartree
77	RY(2)C2	77	0.003942058	1.947153465 Hartree
78	RY(3)C2	78	0.001909196	2.121014635 Hartree
79	RY(4)C2	79	0.001907010	1.442641694 Hartree
80	RY(5)C2	80	0.000737332	2.796408976 Hartree
81	RY(6)C2	81	0.000384676	1.924301696 Hartree
82	RY(7)C2	82	0.000346796	4.429372983 Hartree
83	RY(8)C2	83	0.000210476	2.115461258 Hartree
84	RY(9)C2	84	0.000184708	1.944810028 Hartree
85	RY(10)C2	85	0.000080104	2.720895263 Hartree
86	RY(11)C2	86	0.000068767	1.185597621 Hartree
87	RY(12)C2	87	0.000035323	9.362269216 Hartree
88	RY(13)C2	88	0.000013764	2.238890093 Hartree
89	RY(14)C2	89	0.000012465	2.615749940 Hartree
90	RY(15)C2	90	0.000005913	2.142625692 Hartree
91	RY(16)C2	91	0.000002412	2.850944610 Hartree
92	RY(17)C2	92	0.000000545	2.925617897 Hartree
93	RY(18)C2	93	0.000000000	1.682801228 Hartree
94	RY(19)C2	94	0.000000000	1.460771005 Hartree
95	RY(20)C2	95	0.000000000	2.793167416 Hartree
96	RY(21)C2	96	0.000000439	3.388845138 Hartree
97	RY(22)C2	97	0.000000158	3.240239808 Hartree
98	RY(1)C3	98	0.007089631	1.377963554 Hartree
99	RY(2)C3	99	0.004519320	1.306701638 Hartree
100	RY(3)C3	100	0.001050260	0.576093238 Hartree
101	RY(4)C3	101	0.000919516	1.502987162 Hartree
102	RY(5)C3	102	0.000660684	2.728678573 Hartree
103	RY(6)C3	103	0.000554044	2.152139015 Hartree
104	RY(7)C3	104	0.000488254	3.456398660 Hartree
105	RY(8)C3	105	0.000228855	1.703024736 Hartree
106	RY(9)C3	106	0.000221252	1.714752969 Hartree
107	RY(10)C3	107	0.000124839	4.231819375 Hartree
108	RY(11)C3	108	0.000112786	3.080929718 Hartree
109	RY(12)C3	109	0.000059900	3.180656284 Hartree
110	RY(13)C3	110	0.000041335	4.437582936 Hartree
111	RY(14)C3	111	0.000034919	1.846166013 Hartree
112	RY(15)C3	112	0.000008474	2.974343853 Hartree
113	RY(16)C3	113	0.000005247	3.176521419 Hartree
114	RY(17)C3	114	0.000002943	4.575562228 Hartree
115	RY(18)C3	115	0.000000000	1.595803698 Hartree
116	RY(19)C3	116	0.000000000	2.326862063 Hartree
117	RY(20)C3	117	0.000000000	2.963644231 Hartree
118	RY(21)C3	118	0.000000210	7.658743708 Hartree
119	RY(22)C3	119	0.000000557	4.616046184 Hartree
120	RY(1)C4	120	0.006909833	1.374571660 Hartree
121	RY(2)C4	121	0.002489038	1.059042388 Hartree
122	RY(3)C4	122	0.001070535	0.612855055 Hartree
123	RY(4)C4	123	0.000602568	2.266919460 Hartree
124	RY(5)C4	124	0.000395105	2.033513032 Hartree
125	RY(6)C4	125	0.000309356	3.190888988 Hartree
126	RY(7)C4	126	0.000227435	2.431356528 Hartree
127	RY(8)C4	127	0.000122783	2.402642373 Hartree
128	RY(9)C4	128	0.000098195	1.887020207 Hartree
129	RY(10)C4	129	0.000035626	4.351205118 Hartree
130	RY(11)C4	130	0.000031381	1.209605933 Hartree
131	RY(12)C4	131	0.000013521	3.667858968 Hartree
132	RY(13)C4	132	0.000007966	1.998131893 Hartree
133	RY(14)C4	133	0.000005037	1.386568590 Hartree
134	RY(15)C4	134	0.000005548	8.528444289 Hartree
135	RY(16)C4	135	0.000003030	5.389618804 Hartree
136	RY(17)C4	136	0.000001917	3.973019324 Hartree
137	RY(18)C4	137	0.000000159	4.546891265 Hartree
138	RY(19)C4	138	0.000000000	2.206620102 Hartree
139	RY(20)C4	139	0.000000000	2.373245382 Hartree
140	RY(21)C4	140	0.000000000	2.914797243 Hartree
141	RY(22)C4	141	0.000000405	3.617642570 Hartree
142	RY(1)C5	142	0.005990747	1.374644303 Hartree
143	RY(2)C5	143	0.001504168	1.425949384 Hartree
144	RY(3)C5	144	0.000874297	0.400042820 Hartree
145	RY(4)C5	145	0.000527045	2.094329837 Hartree
146	RY(5)C5	146	0.000421921	2.307827707 Hartree
147	RY(6)C5	147	0.000367549	2.553644248 Hartree
148	RY(7)C5	148	0.000096816	2.532207739 Hartree
149	RY(8)C5	149	0.000044002	2.140005787 Hartree
150	RY(9)C5	150	0.000038010	2.246255854 Hartree
151	RY(10)C5	151	0.000014411	2.765151761 Hartree
152	RY(11)C5	152	0.000011718	3.433985336 Hartree
153	RY(12)C5	153	0.000007501	2.808056106 Hartree
154	RY(13)C5	154	0.000005810	1.057102683 Hartree
155	RY(14)C5	155	0.000004314	1.284377638 Hartree
156	RY(15)C5	156	0.000002700	3.577169232 Hartree
157	RY(16)C5	157	0.000000125	5.321961541 Hartree
158	RY(17)C5	158	0.000000000	1.727605603 Hartree
159	RY(18)C5	159	0.000000000	3.134691275 Hartree
160	RY(19)C5	160	0.000000557	7.430803156 Hartree
161	RY(20)C5	161	0.000000633	2.945380215 Hartree
162	RY(21)C5	162	0.000001447	6.787653133 Hartree
163	RY(22)C5	163	0.000000000	2.697236654 Hartree
164	RY(1)C6	164	0.005910179	1.375238147 Hartree
165	RY(2)C6	165	0.001422404	1.364716032 Hartree
166	RY(3)C6	166	0.000919284	0.423296785 Hartree
167	RY(4)C6	167	0.000619775	1.869196389 Hartree
168	RY(5)C6	168	0.000444725	2.408940910 Hartree
169	RY(6)C6	169	0.000357833	2.459552530 Hartree
170	RY(7)C6	170	0.000085939	2.332762483 Hartree
171	RY(8)C6	171	0.000032003	1.754190976 Hartree
172	RY(9)C6	172	0.000022017	1.986400565 Hartree
173	RY(10)C6	173	0.000012838	5.113385437 Hartree
174	RY(11)C6	174	0.000009878	2.943777054 Hartree
175	RY(12)C6	175	0.000002935	2.972864323 Hartree
176	RY(13)C6	176	0.000003753	3.161077496 Hartree
177	RY(14)C6	177	0.000000483	1.447096852 Hartree
178	RY(15)C6	178	0.000000000	2.167603855 Hartree
179	RY(16)C6	179	0.000000839	4.557340142 Hartree
180	RY(17)C6	180	0.000000991	1.714044864 Hartree
181	RY(18)C6	181	0.000000000	1.266534402 Hartree
182	RY(19)C6	182	0.000000000	3.141115661 Hartree
183	RY(20)C6	183	0.000000527	3.188140593 Hartree
184	RY(21)C6	184	0.000000095	2.522228924 Hartree
185	RY(22)C6	185	0.000000168	14.145209360 Hartree
186	RY(1)C7	186	0.006243884	1.378306498 Hartree
187	RY(2)C7	187	0.001523151	1.389956260 Hartree
188	RY(3)C7	188	0.001016273	0.416140577 Hartree
189	RY(4)C7	189	0.000569717	2.227980062 Hartree
190	RY(5)C7	190	0.000406879	2.409405569 Hartree
191	RY(6)C7	191	0.000284843	2.751570457 Hartree
192	RY(7)C7	192	0.000107264	2.699877612 Hartree
193	RY(8)C7	193	0.000036905	1.862516998 Hartree
194	RY(9)C7	194	0.000026271	2.105459521 Hartree
195	RY(10)C7	195	0.000014407	4.286904368 Hartree
196	RY(11)C7	196	0.000010426	2.065369217 Hartree
197	RY(12)C7	197	0.000010600	1.219960106 Hartree
198	RY(13)C7	198	0.000007117	3.294651775 Hartree
199	RY(14)C7	199	0.000002479	0.743636536 Hartree
200	RY(15)C7	200	0.000002818	1.980051451 Hartree
201	RY(16)C7	201	0.000002749	4.618527797 Hartree
202	RY(17)C7	202	0.000000733	7.969015505 Hartree
203	RY(18)C7	203	0.000001077	6.595525984 Hartree
204	RY(19)C7	204	0.000000000	2.380812041 Hartree
205	RY(20)C7	205	0.000000000	2.709091949 Hartree
206	RY(21)C7	206	0.000000000	2.773704868 Hartree
207	RY(22)C7	207	0.000000456	4.990785929 Hartree
208	RY(1)C8	208	0.005467792	1.410554162 Hartree
209	RY(2)C8	209	0.001393365	1.377816533 Hartree
210	RY(3)C8	210	0.001236977	0.504354613 Hartree
211	RY(4)C8	211	0.000572315	2.199446237 Hartree
212	RY(5)C8	212	0.000565619	1.949361617 Hartree
213	RY(6)C8	213	0.000341679	3.040861459 Hartree
214	RY(7)C8	214	0.000183741	2.282913655 Hartree
215	RY(8)C8	215	0.000117712	1.840418070 Hartree
216	RY(9)C8	216	0.000078000	2.226811510 Hartree
217	RY(10)C8	217	0.000037596	2.486132303 Hartree
218	RY(11)C8	218	0.000032042	1.038551034 Hartree
219	RY(12)C8	219	0.000019421	3.130144908 Hartree
220	RY(13)C8	220	0.000017640	2.642356478 Hartree
221	RY(14)C8	221	0.000010134	2.799005510 Hartree
222	RY(15)C8	222	0.000006924	1.847793143 Hartree
223	RY(16)C8	223	0.000001522	6.471554622 Hartree
224	RY(17)C8	224	0.000002146	5.550347150 Hartree
225	RY(18)C8	225	0.000000414	14.636503334 Hartree
226	RY(19)C8	226	0.000000000	2.838047619 Hartree
227	RY(20)C8	227	0.000000000	1.158945357 Hartree
228	RY(21)C8	228	0.000000000	3.325715325 Hartree
229	RY(22)C8	229	0.000000121	4.832391455 Hartree
230	RY(1)H9	230	0.000605450	1.126456404 Hartree
231	RY(2)H9	231	0.000182124	2.557180463 Hartree
232	RY(3)H9	232	0.000087872	1.837672321 Hartree
233	RY(4)H9	233	0.000079024	2.305204887 Hartree
234	RY(5)H9	234	0.000018119	2.163609370 Hartree
235	RY(1)H10	235	0.000671964	1.245440020 Hartree
236	RY(2)H10	236	0.000147991	2.469256863 Hartree
237	RY(3)H10	237	0.000082188	1.842489624 Hartree
238	RY(4)H10	238	0.000066434	2.277839703 Hartree
239	RY(5)H10	239	0.000021371	2.191574796 Hartree
240	RY(1)H11	240	0.000663059	1.301596442 Hartree
241	RY(2)H11	241	0.000139335	2.364981065 Hartree
242	RY(3)H11	242	0.000070991	1.832501128 Hartree
243	RY(4)H11	243	0.000069923	2.299853006 Hartree
244	RY(5)H11	244	0.000018322	2.153903655 Hartree
245	RY(1)H12	245	0.000723762	1.261141164 Hartree
246	RY(2)H12	246	0.000157791	2.443328645 Hartree
247	RY(3)H12	247	0.000076641	2.310987747 Hartree
248	RY(4)H12	248	0.000074355	1.840975366 Hartree
249	RY(5)H12	249	0.000018365	2.182512179 Hartree
250	RY(1)H13	250	0.000688863	1.064752068 Hartree
251	RY(2)H13	251	0.000300160	2.737858189 Hartree
252	RY(3)H13	252	0.000081886	2.300656590 Hartree
253	RY(4)H13	253	0.000063033	1.864678725 Hartree
254	RY(5)H13	254	0.000020810	2.115785841 Hartree
255	RY(1)O14	255	0.004045252	0.928205609 Hartree
256	RY(2)O14	256	0.000988391	0.494348017 Hartree
257	RY(3)O14	257	0.000452664	0.820367021 Hartree
258	RY(4)O14	258	0.000139509	2.591055562 Hartree
259	RY(5)O14	259	0.000058930	3.410691059 Hartree
260	RY(6)O14	260	0.000042105	1.485780715 Hartree
261	RY(7)O14	261	0.000028012	1.942228852 Hartree
262	RY(8)O14	262	0.000019293	2.167139001 Hartree
263	RY(9)O14	263	0.000004147	2.283321012 Hartree
264	RY(10)O14	264	0.000003965	1.366777396 Hartree
265	RY(11)O14	265	0.000001606	1.431610571 Hartree
266	RY(12)O14	266	0.000002020	6.057494034 Hartree
267	RY(13)O14	267	0.000000474	6.991777546 Hartree
268	RY(14)O14	268	0.000000031	28.371058674 Hartree
269	RY(15)O14	269	0.000000000	5.115236942 Hartree
270	RY(16)O14	270	0.000000011	15.458170505 Hartree
271	RY(17)O14	271	0.000000000	3.666135779 Hartree
272	RY(18)O14	272	0.000000000	5.484923985 Hartree
273	RY(19)O14	273	0.000000046	6.355177577 Hartree
274	RY(20)O14	274	0.000001006	6.529881342 Hartree
275	RY(21)O14	275	0.000000106	7.375059070 Hartree
276	RY(22)O14	276	0.000000019	8.722564925 Hartree
277	RY(1)H15	277	0.001152953	0.703866562 Hartree
278	RY(2)H15	278	0.000089867	2.474236477 Hartree
279	RY(3)H15	279	0.000045747	2.015650177 Hartree
280	RY(4)H15	280	0.000011728	2.189962613 Hartree
281	RY(5)H15	281	0.000005820	1.884156248 Hartree
282	RY(1)H16	282	0.000616789	0.550293781 Hartree
283	RY(2)H16	283	0.000070643	2.049690467 Hartree
284	RY(3)H16	284	0.000046334	2.427353608 Hartree
285	RY(4)H16	285	0.000031572	2.291410660 Hartree
286	RY(5)H16	286	0.000008349	2.092766288 Hartree
287	RY(1)H17	287	0.000616789	0.550293781 Hartree
288	RY(2)H17	288	0.000070643	2.049690467 Hartree
289	RY(3)H17	289	0.000046334	2.427353608 Hartree
290	RY(4)H17	290	0.000031572	2.291410660 Hartree
291	RY(5)H17	291	0.000008349	2.092766288 Hartree

Quote

NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH

WebMO Job Summary

124515: Acetophenone, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote