WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₁₅H₁₀O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-652.845693159 Hartree
Dipole Moment	3.5574 Debye
Server	batch (498160)
CPU time	1167.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.9706570	0.03237763240
b	0.4417618	0.01473558751
c	0.3037572	0.01013224956

Molecular Orbitals

Display Range		- / 260
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.13705 Hartree
2	-	2	-10.26795 Hartree
3	-	2	-10.21971 Hartree
4	-	2	-10.21329 Hartree
5	-	2	-10.21105 Hartree
6	-	2	-10.21009 Hartree
7	-	2	-10.20854 Hartree
8	-	2	-10.20734 Hartree
9	-	2	-10.20399 Hartree
10	-	2	-10.20331 Hartree
11	-	2	-10.20112 Hartree
12	-	2	-10.20105 Hartree
13	-	2	-10.19886 Hartree
14	-	2	-10.19708 Hartree
15	-	2	-10.19597 Hartree
16	-	2	-10.18515 Hartree
17	-	2	-1.03143 Hartree
18	-	2	-0.89007 Hartree
19	-	2	-0.85686 Hartree
20	-	2	-0.80978 Hartree
21	-	2	-0.79825 Hartree
22	-	2	-0.75797 Hartree
23	-	2	-0.74737 Hartree
24	-	2	-0.71830 Hartree
25	-	2	-0.66209 Hartree
26	-	2	-0.63901 Hartree
27	-	2	-0.62411 Hartree
28	-	2	-0.59803 Hartree
29	-	2	-0.56925 Hartree
30	-	2	-0.54553 Hartree
31	-	2	-0.53082 Hartree
32	-	2	-0.50503 Hartree
33	-	2	-0.47514 Hartree
34	-	2	-0.47144 Hartree
35	-	2	-0.46776 Hartree
36	-	2	-0.45459 Hartree
37	-	2	-0.44300 Hartree
38	-	2	-0.42323 Hartree
39	-	2	-0.41898 Hartree
40	-	2	-0.41439 Hartree
41	-	2	-0.40801 Hartree
42	-	2	-0.39916 Hartree
43	-	2	-0.38585 Hartree
44	-	2	-0.37808 Hartree
45	-	2	-0.36800 Hartree
46	-	2	-0.35361 Hartree
47	-	2	-0.34669 Hartree
48	-	2	-0.34250 Hartree
49	-	2	-0.31028 Hartree
50	-	2	-0.30105 Hartree
51	-	2	-0.26262 Hartree
52	-	2	-0.24936 Hartree
53	-	2	-0.24181 Hartree
54	-	2	-0.20642 Hartree
55	-	0	-0.08760 Hartree
56	-	0	-0.02227 Hartree
57	-	0	-0.02031 Hartree
58	-	0	0.00020 Hartree
59	-	0	0.05217 Hartree
60	-	0	0.07366 Hartree
61	-	0	0.08803 Hartree
62	-	0	0.09689 Hartree
63	-	0	0.10943 Hartree
64	-	0	0.12901 Hartree
65	-	0	0.14691 Hartree
66	-	0	0.15196 Hartree
67	-	0	0.15890 Hartree
68	-	0	0.16833 Hartree
69	-	0	0.18052 Hartree
70	-	0	0.19741 Hartree
71	-	0	0.21495 Hartree
72	-	0	0.22419 Hartree
73	-	0	0.22896 Hartree
74	-	0	0.24206 Hartree
75	-	0	0.26183 Hartree
76	-	0	0.27328 Hartree
77	-	0	0.29246 Hartree
78	-	0	0.30391 Hartree
79	-	0	0.31232 Hartree
80	-	0	0.31772 Hartree
81	-	0	0.33442 Hartree
82	-	0	0.35957 Hartree
83	-	0	0.38686 Hartree
84	-	0	0.41161 Hartree
85	-	0	0.45136 Hartree
86	-	0	0.47018 Hartree
87	-	0	0.48501 Hartree
88	-	0	0.49269 Hartree
89	-	0	0.49529 Hartree
90	-	0	0.51968 Hartree
91	-	0	0.52236 Hartree
92	-	0	0.53192 Hartree
93	-	0	0.54083 Hartree
94	-	0	0.54189 Hartree
95	-	0	0.55164 Hartree
96	-	0	0.55525 Hartree
97	-	0	0.56342 Hartree
98	-	0	0.57096 Hartree
99	-	0	0.57615 Hartree
100	-	0	0.58334 Hartree
101	-	0	0.59084 Hartree
102	-	0	0.59336 Hartree
103	-	0	0.59605 Hartree
104	-	0	0.60484 Hartree
105	-	0	0.60906 Hartree
106	-	0	0.61754 Hartree
107	-	0	0.62080 Hartree
108	-	0	0.62219 Hartree
109	-	0	0.62671 Hartree
110	-	0	0.63202 Hartree
111	-	0	0.64488 Hartree
112	-	0	0.67108 Hartree
113	-	0	0.67576 Hartree
114	-	0	0.68843 Hartree
115	-	0	0.72571 Hartree
116	-	0	0.72600 Hartree
117	-	0	0.74314 Hartree
118	-	0	0.79714 Hartree
119	-	0	0.80955 Hartree
120	-	0	0.82036 Hartree
121	-	0	0.82238 Hartree
122	-	0	0.82973 Hartree
123	-	0	0.83190 Hartree
124	-	0	0.83354 Hartree
125	-	0	0.84956 Hartree
126	-	0	0.86558 Hartree
127	-	0	0.88278 Hartree
128	-	0	0.88420 Hartree
129	-	0	0.88907 Hartree
130	-	0	0.91316 Hartree
131	-	0	0.91887 Hartree
132	-	0	0.92451 Hartree
133	-	0	0.93584 Hartree
134	-	0	0.95252 Hartree
135	-	0	0.96423 Hartree
136	-	0	0.97695 Hartree
137	-	0	0.99177 Hartree
138	-	0	1.01892 Hartree
139	-	0	1.02188 Hartree
140	-	0	1.03326 Hartree
141	-	0	1.05527 Hartree
142	-	0	1.05761 Hartree
143	-	0	1.09079 Hartree
144	-	0	1.10855 Hartree
145	-	0	1.13323 Hartree
146	-	0	1.15261 Hartree
147	-	0	1.16925 Hartree
148	-	0	1.18397 Hartree
149	-	0	1.19945 Hartree
150	-	0	1.22096 Hartree
151	-	0	1.23297 Hartree
152	-	0	1.24473 Hartree
153	-	0	1.25827 Hartree
154	-	0	1.30676 Hartree
155	-	0	1.31723 Hartree
156	-	0	1.33221 Hartree
157	-	0	1.35721 Hartree
158	-	0	1.38373 Hartree
159	-	0	1.39670 Hartree
160	-	0	1.43104 Hartree
161	-	0	1.43220 Hartree
162	-	0	1.45340 Hartree
163	-	0	1.45627 Hartree
164	-	0	1.46643 Hartree
165	-	0	1.47945 Hartree
166	-	0	1.48140 Hartree
167	-	0	1.48440 Hartree
168	-	0	1.49378 Hartree
169	-	0	1.49834 Hartree
170	-	0	1.51617 Hartree
171	-	0	1.53231 Hartree
172	-	0	1.57058 Hartree
173	-	0	1.60405 Hartree
174	-	0	1.66773 Hartree
175	-	0	1.71223 Hartree
176	-	0	1.71975 Hartree
177	-	0	1.73593 Hartree
178	-	0	1.73928 Hartree
179	-	0	1.77724 Hartree
180	-	0	1.80094 Hartree
181	-	0	1.81759 Hartree
182	-	0	1.82355 Hartree
183	-	0	1.84836 Hartree
184	-	0	1.87182 Hartree
185	-	0	1.89793 Hartree
186	-	0	1.90052 Hartree
187	-	0	1.90667 Hartree
188	-	0	1.91282 Hartree
189	-	0	1.92364 Hartree
190	-	0	1.92606 Hartree
191	-	0	1.94257 Hartree
192	-	0	1.95851 Hartree
193	-	0	1.96499 Hartree
194	-	0	1.99594 Hartree
195	-	0	2.00978 Hartree
196	-	0	2.05021 Hartree
197	-	0	2.05813 Hartree
198	-	0	2.08068 Hartree
199	-	0	2.09986 Hartree
200	-	0	2.12050 Hartree
201	-	0	2.13409 Hartree
202	-	0	2.14743 Hartree
203	-	0	2.17387 Hartree
204	-	0	2.20782 Hartree
205	-	0	2.21187 Hartree
206	-	0	2.23398 Hartree
207	-	0	2.23474 Hartree
208	-	0	2.26114 Hartree
209	-	0	2.26472 Hartree
210	-	0	2.30192 Hartree
211	-	0	2.31210 Hartree
212	-	0	2.32221 Hartree
213	-	0	2.35517 Hartree
214	-	0	2.35826 Hartree
215	-	0	2.38035 Hartree
216	-	0	2.40420 Hartree
217	-	0	2.42974 Hartree
218	-	0	2.46509 Hartree
219	-	0	2.50098 Hartree
220	-	0	2.55665 Hartree
221	-	0	2.59308 Hartree
222	-	0	2.60223 Hartree
223	-	0	2.64615 Hartree
224	-	0	2.65250 Hartree
225	-	0	2.65772 Hartree
226	-	0	2.65890 Hartree
227	-	0	2.66935 Hartree
228	-	0	2.67881 Hartree
229	-	0	2.72772 Hartree
230	-	0	2.73298 Hartree
231	-	0	2.75259 Hartree
232	-	0	2.81006 Hartree
233	-	0	2.82377 Hartree
234	-	0	2.83939 Hartree
235	-	0	2.87897 Hartree
236	-	0	2.92649 Hartree
237	-	0	2.93686 Hartree
238	-	0	2.98074 Hartree
239	-	0	3.01136 Hartree
240	-	0	3.11081 Hartree
241	-	0	3.19209 Hartree
242	-	0	3.29199 Hartree
243	-	0	3.44786 Hartree
244	-	0	3.47856 Hartree
245	-	0	3.97699 Hartree
246	-	0	4.05521 Hartree
247	-	0	4.07649 Hartree
248	-	0	4.09335 Hartree
249	-	0	4.10075 Hartree
250	-	0	4.11484 Hartree
251	-	0	4.12597 Hartree
252	-	0	4.16583 Hartree
253	-	0	4.23669 Hartree
254	-	0	4.29448 Hartree
255	-	0	4.32718 Hartree
256	-	0	4.34386 Hartree
257	-	0	4.43689 Hartree
258	-	0	4.48954 Hartree
259	-	0	4.64911 Hartree
260	-	0	4.86503 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.06394
2	C	-0.20409
3	C	-0.23287
4	C	-0.21706
5	C	-0.21320
6	C	-0.01376
7	C	-0.12930
8	C	-0.01486
9	C	-0.06769
10	C	-0.13771
11	H	0.23598
12	C	-0.19732
13	C	-0.23796
14	C	-0.21651
15	C	-0.22243
16	H	0.23761
17	H	0.24242
18	H	0.24272
19	H	0.23791
20	C	0.37911
21	O	-0.54766
22	H	0.14763
23	H	0.27338
24	H	0.24191
25	H	0.24131
26	H	0.23639

Natural Atomic Orbitals

Display Range		- / 260
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996615	-10.208563760 Hartree
2	C1 Val(2s)	0.873247589	-0.051512146 Hartree
3	C1 Ryd(3s)	0.000360292	1.120309726 Hartree
4	C1 Ryd(4s)	0.000078703	4.219517017 Hartree
5	C1 Val(2p)	1.091503205	-0.015062697 Hartree
6	C1 Ryd(3p)	0.004495295	1.260295568 Hartree
7	C1 Val(2p)	1.081968001	-0.013556880 Hartree
8	C1 Ryd(3p)	0.004761477	1.186651052 Hartree
9	C1 Val(2p)	1.004003204	-0.106629313 Hartree
10	C1 Ryd(3p)	0.000376367	0.702958176 Hartree
11	C1 Ryd(3d)	0.000747188	2.490286828 Hartree
12	C1 Ryd(3d)	0.000618014	1.921049768 Hartree
13	C1 Ryd(3d)	0.000478973	1.910580643 Hartree
14	C1 Ryd(3d)	0.000801795	2.516222490 Hartree
15	C1 Ryd(3d)	0.000503493	2.348520922 Hartree
16	C2 Cor(1s)	1.999996378	-10.198774297 Hartree
17	C2 Val(2s)	0.955478468	-0.089009328 Hartree
18	C2 Ryd(3s)	0.000603426	1.271926927 Hartree
19	C2 Ryd(4s)	0.000063035	4.010747965 Hartree
20	C2 Val(2p)	1.054370143	0.001852763 Hartree
21	C2 Ryd(3p)	0.003572345	0.746429109 Hartree
22	C2 Val(2p)	1.187741267	-0.048327729 Hartree
23	C2 Ryd(3p)	0.004835992	1.138825490 Hartree
24	C2 Val(2p)	0.993342218	-0.109245586 Hartree
25	C2 Ryd(3p)	0.000629673	0.619191234 Hartree
26	C2 Ryd(3d)	0.000834896	2.391531477 Hartree
27	C2 Ryd(3d)	0.000592251	1.944418486 Hartree
28	C2 Ryd(3d)	0.000298206	1.797191054 Hartree
29	C2 Ryd(3d)	0.001011940	2.395072333 Hartree
30	C2 Ryd(3d)	0.000716830	2.266625946 Hartree
31	C3 Cor(1s)	1.999996309	-10.197071138 Hartree
32	C3 Val(2s)	0.968197201	-0.095856385 Hartree
33	C3 Ryd(3s)	0.000491732	1.367164175 Hartree
34	C3 Ryd(4s)	0.000046875	3.906619908 Hartree
35	C3 Val(2p)	1.159280164	-0.028677068 Hartree
36	C3 Ryd(3p)	0.004702958	0.978900753 Hartree
37	C3 Val(2p)	1.099345931	-0.016178912 Hartree
38	C3 Ryd(3p)	0.004456474	0.842271150 Hartree
39	C3 Val(2p)	0.992075542	-0.106471429 Hartree
40	C3 Ryd(3p)	0.000751360	0.618629160 Hartree
41	C3 Ryd(3d)	0.001029925	2.356925362 Hartree
42	C3 Ryd(3d)	0.000488047	1.853160784 Hartree
43	C3 Ryd(3d)	0.000434727	1.881944625 Hartree
44	C3 Ryd(3d)	0.000839925	2.376406426 Hartree
45	C3 Ryd(3d)	0.000733402	2.250689971 Hartree
46	C4 Cor(1s)	1.999996321	-10.195978853 Hartree
47	C4 Val(2s)	0.970795569	-0.095910398 Hartree
48	C4 Ryd(3s)	0.000504165	1.328019249 Hartree
49	C4 Ryd(4s)	0.000053722	3.960005186 Hartree
50	C4 Val(2p)	1.180895212	-0.034004752 Hartree
51	C4 Ryd(3p)	0.005018480	1.048721007 Hartree
52	C4 Val(2p)	1.074267349	-0.003110364 Hartree
53	C4 Ryd(3p)	0.004017778	0.796730492 Hartree
54	C4 Val(2p)	0.977322296	-0.104015520 Hartree
55	C4 Ryd(3p)	0.000661308	0.623635731 Hartree
56	C4 Ryd(3d)	0.000939992	2.380659131 Hartree
57	C4 Ryd(3d)	0.000421483	1.827962604 Hartree
58	C4 Ryd(3d)	0.000489742	1.912355925 Hartree
59	C4 Ryd(3d)	0.000950098	2.368575276 Hartree
60	C4 Ryd(3d)	0.000723481	2.250121469 Hartree
61	C5 Cor(1s)	1.999996228	-10.185134476 Hartree
62	C5 Val(2s)	0.962216668	-0.078980427 Hartree
63	C5 Ryd(3s)	0.000673697	1.279173568 Hartree
64	C5 Ryd(4s)	0.000055746	4.033135254 Hartree
65	C5 Val(2p)	1.040401975	0.015466931 Hartree
66	C5 Ryd(3p)	0.004458798	0.813508660 Hartree
67	C5 Val(2p)	1.227542891	-0.038931569 Hartree
68	C5 Ryd(3p)	0.004945991	1.180316500 Hartree
69	C5 Val(2p)	0.968783266	-0.097132880 Hartree
70	C5 Ryd(3p)	0.000654858	0.637026061 Hartree
71	C5 Ryd(3d)	0.000844982	2.440853637 Hartree
72	C5 Ryd(3d)	0.000461846	1.946003399 Hartree
73	C5 Ryd(3d)	0.000417106	1.808648448 Hartree
74	C5 Ryd(3d)	0.001034302	2.391713511 Hartree
75	C5 Ryd(3d)	0.000713052	2.276169692 Hartree
76	C6 Cor(1s)	1.999996579	-10.213239898 Hartree
77	C6 Val(2s)	0.872165114	-0.050124036 Hartree
78	C6 Ryd(3s)	0.000267339	1.176277373 Hartree
79	C6 Ryd(4s)	0.000062290	4.202532610 Hartree
80	C6 Val(2p)	1.091528152	-0.010294463 Hartree
81	C6 Ryd(3p)	0.004309774	1.303620602 Hartree
82	C6 Val(2p)	1.065927849	-0.007350882 Hartree
83	C6 Ryd(3p)	0.005486179	1.237704148 Hartree
84	C6 Val(2p)	0.970484421	-0.103712314 Hartree
85	C6 Ryd(3p)	0.000440057	0.716150408 Hartree
86	C6 Ryd(3d)	0.000726100	2.475088449 Hartree
87	C6 Ryd(3d)	0.000634212	1.923392457 Hartree
88	C6 Ryd(3d)	0.000435746	1.908611469 Hartree
89	C6 Ryd(3d)	0.000809810	2.538917346 Hartree
90	C6 Ryd(3d)	0.000483762	2.372712447 Hartree
91	C7 Cor(1s)	1.999996580	-10.207324954 Hartree
92	C7 Val(2s)	0.898109828	-0.071952968 Hartree
93	C7 Ryd(3s)	0.000579459	1.146010611 Hartree
94	C7 Ryd(4s)	0.000096513	4.182365200 Hartree
95	C7 Val(2p)	1.068364624	-0.005089202 Hartree
96	C7 Ryd(3p)	0.004042266	1.175077976 Hartree
97	C7 Val(2p)	1.093670753	-0.033702223 Hartree
98	C7 Ryd(3p)	0.004804649	1.316869958 Hartree
99	C7 Val(2p)	1.055858036	-0.111332916 Hartree
100	C7 Ryd(3p)	0.000904516	0.711905659 Hartree
101	C7 Ryd(3d)	0.000709382	2.505252492 Hartree
102	C7 Ryd(3d)	0.000573744	1.929950300 Hartree
103	C7 Ryd(3d)	0.000261734	1.903315653 Hartree
104	C7 Ryd(3d)	0.000864870	2.472968006 Hartree
105	C7 Ryd(3d)	0.000463587	2.377016752 Hartree
106	C8 Cor(1s)	1.999996605	-10.219669184 Hartree
107	C8 Val(2s)	0.871302904	-0.057393558 Hartree
108	C8 Ryd(3s)	0.000244904	1.188312854 Hartree
109	C8 Ryd(4s)	0.000064270	4.178287286 Hartree
110	C8 Val(2p)	1.087278125	-0.015465753 Hartree
111	C8 Ryd(3p)	0.004004364	1.302248847 Hartree
112	C8 Val(2p)	1.070834722	-0.017421101 Hartree
113	C8 Ryd(3p)	0.004779184	1.218079228 Hartree
114	C8 Val(2p)	0.972738192	-0.110013130 Hartree
115	C8 Ryd(3p)	0.000468663	0.708405835 Hartree
116	C8 Ryd(3d)	0.000706695	2.459165520 Hartree
117	C8 Ryd(3d)	0.000668954	1.919162429 Hartree
118	C8 Ryd(3d)	0.000459481	1.899930602 Hartree
119	C8 Ryd(3d)	0.000816137	2.529001427 Hartree
120	C8 Ryd(3d)	0.000497796	2.358156431 Hartree
121	C9 Cor(1s)	1.999996615	-10.210931440 Hartree
122	C9 Val(2s)	0.872252785	-0.053959657 Hartree
123	C9 Ryd(3s)	0.000338994	1.107181229 Hartree
124	C9 Ryd(4s)	0.000078407	4.225029190 Hartree
125	C9 Val(2p)	1.092910370	-0.018340883 Hartree
126	C9 Ryd(3p)	0.004546125	1.256755301 Hartree
127	C9 Val(2p)	1.079346767	-0.016195404 Hartree
128	C9 Ryd(3p)	0.004800972	1.180031564 Hartree
129	C9 Val(2p)	1.009856537	-0.109425491 Hartree
130	C9 Ryd(3p)	0.000443696	0.699834857 Hartree
131	C9 Ryd(3d)	0.000755093	2.495498992 Hartree
132	C9 Ryd(3d)	0.000619909	1.917177508 Hartree
133	C9 Ryd(3d)	0.000449044	1.909017882 Hartree
134	C9 Ryd(3d)	0.000787798	2.507118985 Hartree
135	C9 Ryd(3d)	0.000505059	2.344032543 Hartree
136	C10 Cor(1s)	1.999996404	-10.210097691 Hartree
137	C10 Val(2s)	0.943942189	-0.084846923 Hartree
138	C10 Ryd(3s)	0.000563190	1.469312037 Hartree
139	C10 Ryd(4s)	0.000083732	3.865693115 Hartree
140	C10 Val(2p)	1.048388109	0.000697980 Hartree
141	C10 Ryd(3p)	0.002726179	0.784532396 Hartree
142	C10 Val(2p)	1.192236232	-0.058901114 Hartree
143	C10 Ryd(3p)	0.004892938	1.187562627 Hartree
144	C10 Val(2p)	0.940810890	-0.117015771 Hartree
145	C10 Ryd(3p)	0.000575755	0.615900227 Hartree
146	C10 Ryd(3d)	0.000817704	2.410700997 Hartree
147	C10 Ryd(3d)	0.000630078	1.939113379 Hartree
148	C10 Ryd(3d)	0.000306419	1.791619148 Hartree
149	C10 Ryd(3d)	0.001052874	2.413586917 Hartree
150	C10 Ryd(3d)	0.000690751	2.296996446 Hartree
151	H11 Val(1s)	0.762707099	0.085126230 Hartree
152	H11 Ryd(2s)	0.001313351	0.585960887 Hartree
153	C12 Cor(1s)	1.999996375	-10.203232037 Hartree
154	C12 Val(2s)	0.955936862	-0.092913096 Hartree
155	C12 Ryd(3s)	0.000599956	1.267543424 Hartree
156	C12 Ryd(4s)	0.000062993	4.007889789 Hartree
157	C12 Val(2p)	1.048712424	-0.000341637 Hartree
158	C12 Ryd(3p)	0.003516712	0.731485559 Hartree
159	C12 Val(2p)	1.194321797	-0.053416017 Hartree
160	C12 Ryd(3p)	0.004893256	1.147611410 Hartree
161	C12 Val(2p)	0.985196588	-0.112666460 Hartree
162	C12 Ryd(3p)	0.000596795	0.615995258 Hartree
163	C12 Ryd(3d)	0.000801300	2.399473010 Hartree
164	C12 Ryd(3d)	0.000584057	1.940574135 Hartree
165	C12 Ryd(3d)	0.000328903	1.793746083 Hartree
166	C12 Ryd(3d)	0.001048949	2.379307063 Hartree
167	C12 Ryd(3d)	0.000718275	2.261577570 Hartree
168	C13 Cor(1s)	1.999996301	-10.201104848 Hartree
169	C13 Val(2s)	0.967080307	-0.099884867 Hartree
170	C13 Ryd(3s)	0.000487368	1.378434915 Hartree
171	C13 Ryd(4s)	0.000044402	3.884273449 Hartree
172	C13 Val(2p)	1.174879153	-0.038481365 Hartree
173	C13 Ryd(3p)	0.004809981	1.021057674 Hartree
174	C13 Val(2p)	1.082302481	-0.015580435 Hartree
175	C13 Ryd(3p)	0.004364161	0.789643211 Hartree
176	C13 Val(2p)	0.999662741	-0.111001280 Hartree
177	C13 Ryd(3p)	0.000827553	0.614258195 Hartree
178	C13 Ryd(3d)	0.000971188	2.359986499 Hartree
179	C13 Ryd(3d)	0.000463737	1.833289862 Hartree
180	C13 Ryd(3d)	0.000453381	1.896080776 Hartree
181	C13 Ryd(3d)	0.000886360	2.363792747 Hartree
182	C13 Ryd(3d)	0.000734346	2.244788280 Hartree
183	C14 Cor(1s)	1.999996327	-10.203909211 Hartree
184	C14 Val(2s)	0.968114249	-0.102442213 Hartree
185	C14 Ryd(3s)	0.000556847	1.297473723 Hartree
186	C14 Ryd(4s)	0.000049321	3.967887728 Hartree
187	C14 Val(2p)	1.164996172	-0.036969668 Hartree
188	C14 Ryd(3p)	0.004885590	0.992768786 Hartree
189	C14 Val(2p)	1.089256663	-0.017286244 Hartree
190	C14 Ryd(3p)	0.004355505	0.827855708 Hartree
191	C14 Val(2p)	0.980017498	-0.111314503 Hartree
192	C14 Ryd(3p)	0.000735990	0.616948072 Hartree
193	C14 Ryd(3d)	0.001010729	2.363156759 Hartree
194	C14 Ryd(3d)	0.000459491	1.839501382 Hartree
195	C14 Ryd(3d)	0.000482697	1.888079074 Hartree
196	C14 Ryd(3d)	0.000859708	2.362409193 Hartree
197	C14 Ryd(3d)	0.000728394	2.238444387 Hartree
198	C15 Cor(1s)	1.999996398	-10.201125581 Hartree
199	C15 Val(2s)	0.951662281	-0.092055545 Hartree
200	C15 Ryd(3s)	0.000550023	1.275409809 Hartree
201	C15 Ryd(4s)	0.000059311	4.005177785 Hartree
202	C15 Val(2p)	1.054623635	-0.002350506 Hartree
203	C15 Ryd(3p)	0.003421398	0.792401651 Hartree
204	C15 Val(2p)	1.196057537	-0.053380878 Hartree
205	C15 Ryd(3p)	0.004503387	1.146429061 Hartree
206	C15 Val(2p)	1.007577244	-0.113571934 Hartree
207	C15 Ryd(3p)	0.000558555	0.631068438 Hartree
208	C15 Ryd(3d)	0.000773414	2.411009199 Hartree
209	C15 Ryd(3d)	0.000546756	1.942006542 Hartree
210	C15 Ryd(3d)	0.000325503	1.795785273 Hartree
211	C15 Ryd(3d)	0.001060011	2.388349865 Hartree
212	C15 Ryd(3d)	0.000718497	2.259361295 Hartree
213	H16 Val(1s)	0.761194243	0.102848466 Hartree
214	H16 Ryd(2s)	0.001195096	0.642110348 Hartree
215	H17 Val(1s)	0.756805372	0.100665335 Hartree
216	H17 Ryd(2s)	0.000772287	0.567505767 Hartree
217	H18 Val(1s)	0.756521579	0.101098429 Hartree
218	H18 Ryd(2s)	0.000763040	0.565003414 Hartree
219	H19 Val(1s)	0.761041110	0.093643068 Hartree
220	H19 Ryd(2s)	0.001052663	0.578141814 Hartree
221	C20 Cor(1s)	1.999995915	-10.267921649 Hartree
222	C20 Val(2s)	0.922796783	-0.131484926 Hartree
223	C20 Ryd(3s)	0.006701710	1.145127556 Hartree
224	C20 Ryd(4s)	0.000199339	3.727602263 Hartree
225	C20 Val(2p)	0.943696623	-0.014353330 Hartree
226	C20 Ryd(3p)	0.010093614	0.956737171 Hartree
227	C20 Val(2p)	0.947758056	0.015475350 Hartree
228	C20 Ryd(3p)	0.007418997	0.659657884 Hartree
229	C20 Val(2p)	0.773676379	-0.113818528 Hartree
230	C20 Ryd(3p)	0.000640141	0.596165850 Hartree
231	C20 Ryd(3d)	0.001735458	2.455730620 Hartree
232	C20 Ryd(3d)	0.001249633	1.988408019 Hartree
233	C20 Ryd(3d)	0.001078815	1.962104055 Hartree
234	C20 Ryd(3d)	0.003329253	2.386592245 Hartree
235	C20 Ryd(3d)	0.000524078	2.173288762 Hartree
236	O21 Cor(1s)	1.999997806	-19.136952995 Hartree
237	O21 Val(2s)	1.707222670	-0.669589095 Hartree
238	O21 Ryd(3s)	0.001062998	1.904039549 Hartree
239	O21 Ryd(4s)	0.000035721	3.544960090 Hartree
240	O21 Val(2p)	1.669787054	-0.260763050 Hartree
241	O21 Ryd(3p)	0.001311874	1.299599188 Hartree
242	O21 Val(2p)	1.773116375	-0.259818074 Hartree
243	O21 Ryd(3p)	0.002083273	1.228933147 Hartree
244	O21 Val(2p)	1.380529412	-0.238795621 Hartree
245	O21 Ryd(3p)	0.000735647	1.018850594 Hartree
246	O21 Ryd(3d)	0.003787106	2.430683389 Hartree
247	O21 Ryd(3d)	0.002183763	1.977411994 Hartree
248	O21 Ryd(3d)	0.001381397	1.898866603 Hartree
249	O21 Ryd(3d)	0.003182249	2.141815525 Hartree
250	O21 Ryd(3d)	0.001244999	2.069797551 Hartree
251	H22 Val(1s)	0.849858713	0.052650741 Hartree
252	H22 Ryd(2s)	0.002512830	0.719163181 Hartree
253	H23 Val(1s)	0.724564111	0.152817544 Hartree
254	H23 Ryd(2s)	0.002057888	0.688595411 Hartree
255	H24 Val(1s)	0.757314146	0.109146681 Hartree
256	H24 Ryd(2s)	0.000771065	0.575841080 Hartree
257	H25 Val(1s)	0.757914154	0.104461680 Hartree
258	H25 Ryd(2s)	0.000778956	0.569259193 Hartree
259	H26 Val(1s)	0.762546493	0.096029766 Hartree
260	H26 Ryd(2s)	0.001064039	0.580602444 Hartree

Natural Hybrid Orbitals

Display Range		- / 260
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996615	-10.208563760 Hartree
2	CR(1)C2 s(100.00%)	1.999996378	-10.198774297 Hartree
3	CR(1)C3 s(100.00%)	1.999996309	-10.197071138 Hartree
4	CR(1)C4 s(100.00%)	1.999996321	-10.195978853 Hartree
5	CR(1)C5 s(100.00%)	1.999996228	-10.185134476 Hartree
6	CR(1)C6 s(100.00%)	1.999996579	-10.213239898 Hartree
7	CR(1)C7 s(100.00%)	1.999996580	-10.207324954 Hartree
8	CR(1)C8 s(100.00%)	1.999996605	-10.219669184 Hartree
9	CR(1)C9 s(100.00%)	1.999996615	-10.210931440 Hartree
10	CR(1)C10 s(100.00%)	1.999996404	-10.210097691 Hartree
11	CR(1)C12 s(100.00%)	1.999996375	-10.203232037 Hartree
12	CR(1)C13 s(100.00%)	1.999996301	-10.201104848 Hartree
13	CR(1)C14 s(100.00%)	1.999996327	-10.203909211 Hartree
14	CR(1)C15 s(100.00%)	1.999996398	-10.201125581 Hartree
15	CR(1)C20 s(100.00%)	1.999995915	-10.267921649 Hartree
16	CR(1)O21 s(100.00%)	1.999997806	-19.136952995 Hartree
17	LP(1)O21 s(59.11%)p0.69(40.85%)d0.00(0.05%)	1.979346976	-0.552691868 Hartree
18	LP(2)O21 s(0.07%)p99.99(99.77%)d2.29(0.16%)	1.888245277	-0.255017151 Hartree
19	BD(1)C1(C2) 1s(33.42%)p1.99(66.53%)d0.00(0.05%)	1.029233893	-0.034218348 Hartree
20	BD(1)C2(C1) 2s(34.05%)p1.94(65.89%)d0.00(0.07%)	0.966904563	-0.004558062 Hartree
21	BD(1)C1(C6) 1s(32.52%)p2.07(67.43%)d0.00(0.05%)	1.003579850	-0.025369134 Hartree
22	BD(1)C6(C1) 6s(31.88%)p2.13(68.06%)d0.00(0.05%)	0.994867865	-0.017898910 Hartree
23	BD(1)C1(C10) 1s(33.97%)p1.94(65.98%)d0.00(0.05%)	1.015855576	-0.016442443 Hartree
24	BD(1)C10(C1) 10s(35.83%)p1.79(64.10%)d0.00(0.06%)	0.978932490	0.001329390 Hartree
25	BD(2)C1(C10) 1s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.003908213	-0.105558673 Hartree
26	BD(2)C10(C1) 10s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.940852351	-0.115619498 Hartree
27	BD(1)C2(C3) 2s(36.88%)p1.71(63.06%)d0.00(0.06%)	1.002499116	0.007679804 Hartree
28	BD(1)C3(C2) 3s(36.33%)p1.75(63.60%)d0.00(0.07%)	0.991748027	0.013280868 Hartree
29	BD(2)C2(C3) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.993683574	-0.109111080 Hartree
30	BD(2)C3(C2) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.992632015	-0.107123526 Hartree
31	BD(1)C2(H26) 2s(29.00%)p2.45(70.93%)d0.00(0.07%)	1.232520666	-0.121353489 Hartree
32	BD(1)H26(C2) 26s(100.00%)	0.762543512	0.097085813 Hartree
33	BD(1)C3(C4) 3s(34.27%)p1.92(65.67%)d0.00(0.06%)	1.002444184	-0.015800131 Hartree
34	BD(1)C4(C3) 4s(34.31%)p1.91(65.62%)d0.00(0.06%)	0.995355597	-0.013812986 Hartree
35	BD(1)C3(H25) 3s(29.33%)p2.41(70.60%)d0.00(0.07%)	1.237720407	-0.119521280 Hartree
36	BD(1)H25(C3) 25s(100.00%)	0.757912415	0.105279421 Hartree
37	BD(1)C4(C5) 4s(36.65%)p1.73(63.28%)d0.00(0.07%)	0.998001117	0.013970743 Hartree
38	BD(1)C5(C4) 5s(36.30%)p1.75(63.63%)d0.00(0.06%)	0.996959167	0.017128543 Hartree
39	BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.977769838	-0.104715688 Hartree
40	BD(2)C5(C4) 5s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.969102033	-0.096759981 Hartree
41	BD(1)C4(H24) 4s(28.96%)p2.45(70.96%)d0.00(0.08%)	1.237519079	-0.114912081 Hartree
42	BD(1)H24(C4) 24s(100.00%)	0.757312389	0.109970921 Hartree
43	BD(1)C5(C6) 5s(33.32%)p2.00(66.61%)d0.00(0.07%)	0.961577870	0.004350917 Hartree
44	BD(1)C6(C5) 6s(33.67%)p1.97(66.28%)d0.00(0.04%)	1.034724632	-0.030363032 Hartree
45	BD(1)C5(H23) 5s(30.32%)p2.30(69.61%)d0.00(0.07%)	1.276164554	-0.106686081 Hartree
46	BD(1)H23(C5) 23s(100.00%)	0.724544030	0.155737983 Hartree
47	BD(1)C6(C7) 6s(34.37%)p1.91(65.58%)d0.00(0.05%)	1.001814553	-0.016291286 Hartree
48	BD(1)C7(C6) 7s(35.00%)p1.86(64.95%)d0.00(0.05%)	0.995544480	-0.012546746 Hartree
49	BD(2)C6(C7) 6s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.970387099	-0.101765389 Hartree
50	BD(2)C7(C6) 7s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.055825369	-0.110784967 Hartree
51	BD(1)C7(C8) 7s(34.25%)p1.92(65.70%)d0.00(0.05%)	0.988496229	-0.012032395 Hartree
52	BD(1)C8(C7) 8s(34.68%)p1.88(65.27%)d0.00(0.05%)	1.007262820	-0.025243419 Hartree
53	BD(1)C7(C20) 7s(30.70%)p2.26(69.25%)d0.00(0.05%)	1.077640891	-0.079245872 Hartree
54	BD(1)C20(C7) 20s(37.00%)p1.70(62.93%)d0.00(0.07%)	0.961997606	-0.043788750 Hartree
55	BD(1)C8(C9) 8s(31.96%)p2.13(67.98%)d0.00(0.05%)	0.998114954	-0.024355551 Hartree
56	BD(1)C9(C8) 9s(32.44%)p2.08(67.51%)d0.00(0.05%)	0.999965323	-0.028338321 Hartree
57	BD(1)C8(C15) 8s(33.28%)p2.00(66.67%)d0.00(0.05%)	1.025919966	-0.037191652 Hartree
58	BD(1)C15(C8) 15s(34.15%)p1.93(65.78%)d0.00(0.07%)	0.971437058	-0.013803212 Hartree
59	BD(2)C8(C15) 8s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.972464128	-0.108543976 Hartree
60	BD(2)C15(C8) 15s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.007071795	-0.113310536 Hartree
61	BD(1)C9(C10) 9s(34.07%)p1.93(65.88%)d0.00(0.05%)	1.018001569	-0.018546155 Hartree
62	BD(1)C10(C9) 10s(35.76%)p1.79(64.17%)d0.00(0.06%)	0.976529527	0.001492919 Hartree
63	BD(1)C9(C12) 9s(33.39%)p1.99(66.56%)d0.00(0.05%)	1.028434017	-0.037436633 Hartree
64	BD(1)C12(C9) 12s(34.07%)p1.93(65.86%)d0.00(0.07%)	0.967922059	-0.008616831 Hartree
65	BD(2)C9(C12) 9s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.009723730	-0.108345663 Hartree
66	BD(2)C12(C9) 12s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.985293411	-0.112104411 Hartree
67	BD(1)C10(H11) 10s(28.35%)p2.52(71.57%)d0.00(0.07%)	1.232430641	-0.130096449 Hartree
68	BD(1)H11(C10) 11s(100.00%)	0.762701191	0.086592602 Hartree
69	BD(1)C12(C13) 12s(36.89%)p1.71(63.05%)d0.00(0.06%)	1.001690381	0.004180252 Hartree
70	BD(1)C13(C12) 13s(36.38%)p1.75(63.56%)d0.00(0.07%)	0.992426411	0.009121248 Hartree
71	BD(1)C12(H19) 12s(28.96%)p2.45(70.96%)d0.00(0.07%)	1.233758955	-0.125051858 Hartree
72	BD(1)H19(C12) 19s(100.00%)	0.761038147	0.094697765 Hartree
73	BD(1)C13(C14) 13s(34.12%)p1.93(65.82%)d0.00(0.06%)	0.998212760	-0.020107584 Hartree
74	BD(1)C14(C13) 14s(34.41%)p1.90(65.53%)d0.00(0.06%)	0.998554765	-0.021745024 Hartree
75	BD(2)C13(C14) 13s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.000064174	-0.111352038 Hartree
76	BD(2)C14(C13) 14s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.979957747	-0.111516709 Hartree
77	BD(1)C13(H18) 13s(29.43%)p2.39(70.49%)d0.00(0.07%)	1.238773512	-0.124111107 Hartree
78	BD(1)H18(C13) 18s(100.00%)	0.756519908	0.101901010 Hartree
79	BD(1)C14(C15) 14s(36.56%)p1.73(63.37%)d0.00(0.07%)	0.991597277	0.006822794 Hartree
80	BD(1)C15(C14) 15s(36.74%)p1.72(63.20%)d0.00(0.06%)	1.002743909	0.003172272 Hartree
81	BD(1)C14(H17) 14s(28.97%)p2.45(70.96%)d0.00(0.08%)	1.237569067	-0.123196505 Hartree
82	BD(1)H17(C14) 17s(100.00%)	0.756803827	0.101438028 Hartree
83	BD(1)C15(H16) 15s(29.03%)p2.44(70.90%)d0.00(0.08%)	1.232981169	-0.120935638 Hartree
84	BD(1)H16(C15) 16s(100.00%)	0.761191090	0.103946524 Hartree
85	BD(1)C20(O21) 20s(31.64%)p2.15(68.19%)d0.01(0.17%)	0.685893049	0.089726748 Hartree
86	BD(1)O21(C20) 21s(40.77%)p1.44(58.91%)d0.01(0.32%)	1.314601452	-0.378300093 Hartree
87	BD(2)C20(O21) 20s(0.05%)p99.99(99.73%)d3.95(0.21%)	0.759162889	-0.115343956 Hartree
88	BD(2)O21(C20) 21s(0.06%)p99.99(99.67%)d4.24(0.26%)	1.361685506	-0.237798823 Hartree
89	BD(1)C20(H22) 20s(31.34%)p2.19(68.56%)d0.00(0.10%)	1.193652687	-0.131505330 Hartree
90	BD(1)H22(C20) 22s(100.00%)	0.849783668	0.057507402 Hartree
91	RY(1)C1 s(0.66%)p99.99(94.29%)d7.61(5.05%)	0.004882177	1.330861339 Hartree
92	RY(2)C1 s(0.15%)p99.99(93.69%)d40.59(6.16%)	0.004446252	1.362911474 Hartree
93	RY(3)C1 s(0.07%)p14.48(1.05%)d99.99(98.88%)	0.000688456	1.907152691 Hartree
94	RY(4)C1 s(0.19%)p46.09(8.94%)d99.99(90.86%)	0.000498144	1.797264257 Hartree
95	RY(5)C1 s(0.05%)p99.99(89.86%)d99.99(10.09%)	0.000339959	0.828003714 Hartree
96	RY(6)C1 s(89.03%)p0.03(2.42%)d0.10(8.55%)	0.000294755	1.179531977 Hartree
97	RY(7)C1 s(44.63%)p0.04(1.87%)d1.20(53.50%)	0.000144874	3.014432676 Hartree
98	RY(8)C1 s(62.02%)p0.03(1.97%)d0.58(36.01%)	0.000035667	3.496615171 Hartree
99	RY(9)C1 s(0.66%)p9.05(5.95%)d99.99(93.39%)	0.000032651	2.365025128 Hartree
100	RY(10)C1 s(2.63%)p0.01(0.03%)d37.05(97.34%)	0.000003132	2.389421325 Hartree
101	RY(1)C2 s(0.21%)p99.99(92.86%)d33.44(6.93%)	0.004674375	1.269603116 Hartree
102	RY(2)C2 s(0.86%)p99.99(96.37%)d3.22(2.77%)	0.002325564	0.790749132 Hartree
103	RY(3)C2 s(0.00%)p1.00(43.47%)d1.30(56.53%)	0.000730399	1.358789054 Hartree
104	RY(4)C2 s(0.00%)p1.00(50.27%)d0.99(49.73%)	0.000408339	1.250955143 Hartree
105	RY(5)C2 s(91.59%)p0.02(1.86%)d0.07(6.56%)	0.000210102	1.157516092 Hartree
106	RY(6)C2 s(10.63%)p0.20(2.12%)d8.21(87.25%)	0.000076305	2.333501168 Hartree
107	RY(7)C2 s(88.90%)p0.01(0.76%)d0.12(10.34%)	0.000044093	3.970764529 Hartree
108	RY(8)C2 s(0.00%)p1.00(6.31%)d14.85(93.69%)	0.000008970	1.750499573 Hartree
109	RY(9)C2 s(6.05%)p0.88(5.33%)d14.65(88.62%)	0.000003488	2.304231305 Hartree
110	RY(10)C2 s(1.85%)p0.44(0.82%)d52.69(97.33%)	0.000001133	2.377963857 Hartree
111	RY(1)C3 s(0.05%)p99.99(92.41%)d99.99(7.54%)	0.004560571	1.273550943 Hartree
112	RY(2)C3 s(0.43%)p99.99(98.66%)d2.10(0.91%)	0.002366467	0.706432629 Hartree
113	RY(3)C3 s(0.00%)p1.00(38.38%)d1.61(61.62%)	0.000692635	1.413652273 Hartree
114	RY(4)C3 s(0.00%)p1.00(54.82%)d0.82(45.17%)	0.000408027	1.199004152 Hartree
115	RY(5)C3 s(64.46%)p0.00(0.06%)d0.55(35.48%)	0.000156870	1.570768946 Hartree
116	RY(6)C3 s(34.56%)p0.04(1.36%)d1.85(64.09%)	0.000093522	1.872427768 Hartree
117	RY(7)C3 s(97.16%)p0.00(0.04%)d0.03(2.80%)	0.000044404	4.131837623 Hartree
118	RY(8)C3 s(0.57%)p13.33(7.55%)d99.99(91.89%)	0.000004137	2.171036080 Hartree
119	RY(9)C3 s(0.00%)p1.00(6.86%)d13.57(93.13%)	0.000002523	1.745841159 Hartree
120	RY(10)C3 s(2.84%)p0.02(0.04%)d34.15(97.11%)	0.000000475	2.330141018 Hartree
121	RY(1)C4 s(0.15%)p99.99(92.69%)d47.80(7.16%)	0.004724607	1.278069547 Hartree
122	RY(2)C4 s(0.90%)p99.99(98.13%)d1.07(0.96%)	0.002270402	0.731594941 Hartree
123	RY(3)C4 s(0.02%)p99.99(32.82%)d99.99(67.17%)	0.000744799	1.499301981 Hartree
124	RY(4)C4 s(0.03%)p99.99(58.29%)d99.99(41.68%)	0.000309820	1.148690121 Hartree
125	RY(5)C4 s(97.57%)p0.01(0.98%)d0.01(1.46%)	0.000175932	1.050305260 Hartree
126	RY(6)C4 s(2.47%)p0.41(1.00%)d39.15(96.53%)	0.000136477	2.395570054 Hartree
127	RY(7)C4 s(93.05%)p0.00(0.25%)d0.07(6.70%)	0.000044323	4.128681790 Hartree
128	RY(8)C4 s(1.85%)p3.62(6.72%)d49.31(91.43%)	0.000006197	2.150651784 Hartree
129	RY(9)C4 s(0.01%)p1.00(8.90%)d10.24(91.09%)	0.000001971	1.718723994 Hartree
130	RY(10)C4 s(4.02%)p0.10(0.42%)d23.76(95.56%)	0.000000517	2.377625575 Hartree
131	RY(1)C5 s(0.09%)p99.99(94.30%)d63.45(5.61%)	0.004670188	1.271110020 Hartree
132	RY(2)C5 s(0.18%)p99.99(98.43%)d7.91(1.39%)	0.003209249	0.846512827 Hartree
133	RY(3)C5 s(0.01%)p1.00(64.76%)d0.54(35.23%)	0.000749590	1.079458109 Hartree
134	RY(4)C5 s(0.01%)p1.00(30.07%)d2.33(69.92%)	0.000368729	1.540349481 Hartree
135	RY(5)C5 s(98.06%)p0.00(0.36%)d0.02(1.57%)	0.000178913	1.110916870 Hartree
136	RY(6)C5 s(1.13%)p0.45(0.51%)d87.34(98.36%)	0.000134861	2.404350991 Hartree
137	RY(7)C5 s(96.28%)p0.00(0.06%)d0.04(3.66%)	0.000047545	4.132957005 Hartree
138	RY(8)C5 s(0.62%)p10.44(6.47%)d99.99(92.91%)	0.000029295	2.272477961 Hartree
139	RY(9)C5 s(0.01%)p99.99(5.20%)d99.99(94.79%)	0.000011041	1.773294459 Hartree
140	RY(10)C5 s(3.68%)p0.01(0.02%)d26.15(96.30%)	0.000002140	2.357509666 Hartree
141	RY(1)C6 s(0.46%)p99.99(95.00%)d9.96(4.55%)	0.005583146	1.348562044 Hartree
142	RY(2)C6 s(0.13%)p99.99(93.28%)d52.51(6.60%)	0.004382960	1.429414739 Hartree
143	RY(3)C6 s(0.42%)p25.31(10.65%)d99.99(88.93%)	0.000847796	1.788206260 Hartree
144	RY(4)C6 s(0.06%)p99.99(17.62%)d99.99(82.32%)	0.000497493	1.693737587 Hartree
145	RY(5)C6 s(0.37%)p99.99(71.21%)d76.97(28.42%)	0.000264336	1.069450354 Hartree
146	RY(6)C6 s(97.59%)p0.01(1.10%)d0.01(1.31%)	0.000226154	1.124374229 Hartree
147	RY(7)C6 s(46.96%)p0.05(2.43%)d1.08(50.61%)	0.000091190	3.271094990 Hartree
148	RY(8)C6 s(31.66%)p0.11(3.34%)d2.05(65.00%)	0.000040642	3.012806233 Hartree
149	RY(9)C6 s(17.44%)p0.31(5.46%)d4.42(77.10%)	0.000030750	2.666165246 Hartree
150	RY(10)C6 s(4.99%)p0.00(0.02%)d19.03(94.99%)	0.000002191	2.446032547 Hartree
151	RY(1)C7 s(0.46%)p99.99(95.22%)d9.36(4.32%)	0.005260648	1.400910983 Hartree
152	RY(2)C7 s(0.67%)p99.99(93.61%)d8.47(5.72%)	0.004012793	1.303446212 Hartree
153	RY(3)C7 s(0.29%)p99.99(91.55%)d28.10(8.16%)	0.000887439	0.822852659 Hartree
154	RY(4)C7 s(5.93%)p1.00(5.95%)d14.85(88.12%)	0.000661921	1.817951618 Hartree
155	RY(5)C7 s(82.36%)p0.03(2.42%)d0.18(15.23%)	0.000538868	1.303759045 Hartree
156	RY(6)C7 s(0.28%)p0.18(0.05%)d99.99(99.67%)	0.000247173	1.905974289 Hartree
157	RY(7)C7 s(83.08%)p0.01(1.03%)d0.19(15.89%)	0.000096570	3.916058429 Hartree
158	RY(8)C7 s(13.42%)p0.39(5.25%)d6.06(81.33%)	0.000063682	2.584146812 Hartree
159	RY(9)C7 s(9.94%)p0.49(4.89%)d8.57(85.17%)	0.000024411	2.222345972 Hartree
160	RY(10)C7 s(3.62%)p0.04(0.14%)d26.59(96.24%)	0.000003487	2.435819258 Hartree
161	RY(1)C8 s(0.27%)p99.99(94.49%)d19.72(5.24%)	0.004889864	1.339178506 Hartree
162	RY(2)C8 s(0.12%)p99.99(93.20%)d53.82(6.67%)	0.004143407	1.427217318 Hartree
163	RY(3)C8 s(0.07%)p52.44(3.56%)d99.99(96.37%)	0.000847272	1.878223089 Hartree
164	RY(4)C8 s(0.27%)p99.46(27.05%)d99.99(72.68%)	0.000550950	1.570266209 Hartree
165	RY(5)C8 s(0.18%)p99.99(68.86%)d99.99(30.96%)	0.000304423	1.086703811 Hartree
166	RY(6)C8 s(98.38%)p0.01(0.75%)d0.01(0.87%)	0.000209501	1.139471568 Hartree
167	RY(7)C8 s(58.21%)p0.04(2.24%)d0.68(39.55%)	0.000085703	3.436185886 Hartree
168	RY(8)C8 s(25.93%)p0.15(4.00%)d2.70(70.07%)	0.000037346	2.872171966 Hartree
169	RY(9)C8 s(12.58%)p0.47(5.93%)d6.48(81.49%)	0.000031103	2.588231117 Hartree
170	RY(10)C8 s(4.07%)p0.00(0.01%)d23.57(95.92%)	0.000002955	2.418142045 Hartree
171	RY(1)C9 s(0.63%)p99.99(94.41%)d7.85(4.96%)	0.005000624	1.328582663 Hartree
172	RY(2)C9 s(0.16%)p99.99(93.68%)d38.11(6.16%)	0.004420016	1.352187929 Hartree
173	RY(3)C9 s(0.08%)p91.59(7.42%)d99.99(92.50%)	0.000793822	1.825856947 Hartree
174	RY(4)C9 s(0.02%)p99.99(36.41%)d99.99(63.57%)	0.000538560	1.462453523 Hartree
175	RY(5)C9 s(1.16%)p47.72(55.42%)d37.39(43.42%)	0.000314848	1.236753944 Hartree
176	RY(6)C9 s(88.17%)p0.03(2.92%)d0.10(8.91%)	0.000286342	1.184556707 Hartree
177	RY(7)C9 s(43.74%)p0.04(1.95%)d1.24(54.30%)	0.000143868	2.960233697 Hartree
178	RY(8)C9 s(61.79%)p0.04(2.22%)d0.58(35.99%)	0.000037325	3.518476298 Hartree
179	RY(9)C9 s(1.54%)p3.63(5.61%)d60.10(92.85%)	0.000028276	2.381634984 Hartree
180	RY(10)C9 s(2.78%)p0.01(0.03%)d34.91(97.19%)	0.000003236	2.385686698 Hartree
181	RY(1)C10 s(0.88%)p99.99(92.35%)d7.69(6.77%)	0.004848813	1.288062732 Hartree
182	RY(2)C10 s(0.00%)p1.00(95.83%)d0.04(4.17%)	0.002378747	0.863570260 Hartree
183	RY(3)C10 s(0.04%)p99.99(6.04%)d99.99(93.92%)	0.000769661	1.857392717 Hartree
184	RY(4)C10 s(0.06%)p99.99(91.88%)d99.99(8.06%)	0.000593146	0.704457575 Hartree
185	RY(5)C10 s(97.85%)p0.01(1.40%)d0.01(0.76%)	0.000243782	1.204353272 Hartree
186	RY(6)C10 s(89.06%)p0.01(0.45%)d0.12(10.48%)	0.000067714	3.902459488 Hartree
187	RY(7)C10 s(0.00%)p1.00(4.22%)d22.70(95.78%)	0.000041594	2.319266550 Hartree
188	RY(8)C10 s(0.02%)p99.99(2.04%)d99.99(97.94%)	0.000021261	1.784507635 Hartree
189	RY(9)C10 s(11.10%)p0.36(3.96%)d7.65(84.94%)	0.000005160	2.381876732 Hartree
190	RY(10)C10 s(1.04%)p1.95(2.02%)d93.52(96.95%)	0.000002154	2.451898138 Hartree
191	RY(1)H11 s(100.00%)	0.001319258	0.584494516 Hartree
192	RY(1)C12 s(0.15%)p99.99(92.92%)d47.51(6.93%)	0.004686809	1.268556594 Hartree
193	RY(2)C12 s(0.85%)p99.99(96.39%)d3.23(2.76%)	0.002318595	0.787467076 Hartree
194	RY(3)C12 s(0.00%)p1.00(37.47%)d1.67(62.53%)	0.000930063	1.435164429 Hartree
195	RY(4)C12 s(0.16%)p99.99(56.53%)d99.99(43.30%)	0.000376508	1.163860267 Hartree
196	RY(5)C12 s(90.45%)p0.02(1.93%)d0.08(7.61%)	0.000207434	1.161553522 Hartree
197	RY(6)C12 s(11.73%)p0.17(2.02%)d7.36(86.25%)	0.000076447	2.321832680 Hartree
198	RY(7)C12 s(88.98%)p0.01(0.74%)d0.12(10.28%)	0.000043197	3.974413440 Hartree
199	RY(8)C12 s(0.00%)p1.00(5.95%)d15.81(94.05%)	0.000010240	1.749593257 Hartree
200	RY(9)C12 s(5.58%)p0.99(5.52%)d15.94(88.90%)	0.000003750	2.291557569 Hartree
201	RY(10)C12 s(2.17%)p0.32(0.69%)d44.78(97.14%)	0.000001017	2.373460103 Hartree
202	RY(1)C13 s(0.05%)p99.99(92.48%)d99.99(7.47%)	0.004563757	1.267649617 Hartree
203	RY(2)C13 s(0.57%)p99.99(98.51%)d1.64(0.93%)	0.002360346	0.701788187 Hartree
204	RY(3)C13 s(0.00%)p1.00(45.43%)d1.20(54.57%)	0.000894228	1.313648819 Hartree
205	RY(4)C13 s(0.00%)p1.00(48.05%)d1.08(51.95%)	0.000384311	1.287674514 Hartree
206	RY(5)C13 s(59.00%)p0.00(0.06%)d0.69(40.93%)	0.000144307	1.666716342 Hartree
207	RY(6)C13 s(39.99%)p0.04(1.50%)d1.46(58.52%)	0.000093721	1.802303162 Hartree
208	RY(7)C13 s(96.59%)p0.00(0.05%)d0.03(3.36%)	0.000043152	4.088327520 Hartree
209	RY(8)C13 s(0.66%)p11.38(7.46%)d99.99(91.88%)	0.000003196	2.151060893 Hartree
210	RY(9)C13 s(0.01%)p99.99(6.53%)d99.99(93.46%)	0.000002787	1.753552583 Hartree
211	RY(10)C13 s(3.20%)p0.03(0.11%)d30.19(96.69%)	0.000000496	2.334385506 Hartree
212	RY(1)C14 s(0.08%)p99.99(93.00%)d88.86(6.92%)	0.004806009	1.262356495 Hartree
213	RY(2)C14 s(1.46%)p66.92(97.58%)d0.66(0.97%)	0.002360435	0.718252103 Hartree
214	RY(3)C14 s(0.00%)p1.00(33.55%)d1.98(66.45%)	0.000933646	1.478365237 Hartree
215	RY(4)C14 s(0.01%)p99.99(59.51%)d99.99(40.48%)	0.000375735	1.131950164 Hartree
216	RY(5)C14 s(91.89%)p0.01(0.89%)d0.08(7.22%)	0.000175973	1.145825079 Hartree
217	RY(6)C14 s(6.90%)p0.23(1.56%)d13.26(91.53%)	0.000125693	2.252406099 Hartree
218	RY(7)C14 s(94.58%)p0.00(0.16%)d0.06(5.26%)	0.000042739	4.140725710 Hartree
219	RY(8)C14 s(0.67%)p9.49(6.37%)d99.99(92.96%)	0.000004742	2.083100971 Hartree
220	RY(9)C14 s(0.04%)p99.99(6.57%)d99.99(93.39%)	0.000003501	1.789382039 Hartree
221	RY(10)C14 s(4.44%)p0.22(0.98%)d21.31(94.58%)	0.000001526	2.373783731 Hartree
222	RY(1)C15 s(0.01%)p99.99(92.80%)d99.99(7.19%)	0.004316780	1.276203947 Hartree
223	RY(2)C15 s(0.12%)p99.99(98.51%)d11.31(1.37%)	0.002349668	0.826238892 Hartree
224	RY(3)C15 s(0.35%)p99.99(35.46%)d99.99(64.19%)	0.000776628	1.458906047 Hartree
225	RY(4)C15 s(1.01%)p57.10(57.72%)d40.83(41.27%)	0.000386391	1.154054976 Hartree
226	RY(5)C15 s(98.02%)p0.00(0.29%)d0.02(1.69%)	0.000195823	1.068424747 Hartree
227	RY(6)C15 s(6.23%)p0.26(1.60%)d14.80(92.18%)	0.000104111	2.469883446 Hartree
228	RY(7)C15 s(77.74%)p0.02(1.53%)d0.27(20.73%)	0.000043346	3.722649806 Hartree
229	RY(8)C15 s(12.54%)p0.44(5.53%)d6.53(81.92%)	0.000017855	2.511722334 Hartree
230	RY(9)C15 s(1.89%)p3.54(6.69%)d48.37(91.42%)	0.000011064	1.814829677 Hartree
231	RY(10)C15 s(2.18%)p0.01(0.03%)d44.88(97.80%)	0.000001956	2.327603298 Hartree
232	RY(1)H16 s(100.00%)	0.001198249	0.641012289 Hartree
233	RY(1)H17 s(100.00%)	0.000773832	0.566733075 Hartree
234	RY(1)H18 s(100.00%)	0.000764711	0.564200832 Hartree
235	RY(1)H19 s(100.00%)	0.001055626	0.577087117 Hartree
236	RY(1)C20 s(14.22%)p5.95(84.56%)d0.09(1.23%)	0.011657813	0.817279146 Hartree
237	RY(2)C20 s(23.90%)p0.26(6.30%)d2.92(69.80%)	0.004517231	1.998142261 Hartree
238	RY(3)C20 s(11.22%)p7.02(78.71%)d0.90(10.07%)	0.001872345	1.045713649 Hartree
239	RY(4)C20 s(0.13%)p36.49(4.71%)d99.99(95.16%)	0.001479281	2.003502115 Hartree
240	RY(5)C20 s(44.75%)p0.57(25.54%)d0.66(29.71%)	0.000447758	1.337765302 Hartree
241	RY(6)C20 s(41.58%)p1.24(51.41%)d0.17(7.01%)	0.000105903	1.987316493 Hartree
242	RY(7)C20 s(49.74%)p0.67(33.18%)d0.34(17.08%)	0.000075326	2.578475302 Hartree
243	RY(8)C20 s(5.43%)p1.33(7.21%)d16.10(87.36%)	0.000024025	2.247729967 Hartree
244	RY(9)C20 s(3.86%)p2.31(8.94%)d22.58(87.20%)	0.000010836	1.790726872 Hartree
245	RY(10)C20 s(5.15%)p0.01(0.03%)d18.42(94.82%)	0.000002130	2.201493172 Hartree
246	RY(1)O21 s(0.45%)p99.99(99.24%)d0.68(0.31%)	0.002777254	1.246705099 Hartree
247	RY(2)O21 s(2.31%)p40.79(94.18%)d1.52(3.51%)	0.000567861	1.036364023 Hartree
248	RY(3)O21 s(58.47%)p0.52(30.39%)d0.19(11.14%)	0.000284649	1.954126102 Hartree
249	RY(4)O21 s(34.26%)p1.56(53.48%)d0.36(12.26%)	0.000111543	1.253794492 Hartree
250	RY(5)O21 s(79.92%)p0.01(0.60%)d0.24(19.48%)	0.000025795	3.031591110 Hartree
251	RY(6)O21 s(6.54%)p0.61(3.97%)d13.69(89.49%)	0.000008360	2.108609838 Hartree
252	RY(7)O21 s(2.71%)p0.40(1.08%)d35.49(96.21%)	0.000005089	1.880904936 Hartree
253	RY(8)O21 s(1.88%)p1.81(3.41%)d50.41(94.71%)	0.000002430	2.061707711 Hartree
254	RY(9)O21 s(1.35%)p2.75(3.72%)d70.15(94.92%)	0.000001824	1.858493006 Hartree
255	RY(10)O21 s(12.10%)p0.89(10.73%)d6.38(77.17%)	0.000000523	3.077503409 Hartree
256	RY(1)H22 s(100.00%)	0.002587875	0.714306519 Hartree
257	RY(1)H23 s(100.00%)	0.002077968	0.685674972 Hartree
258	RY(1)H24 s(100.00%)	0.000772822	0.575016840 Hartree
259	RY(1)H25 s(100.00%)	0.000780695	0.568441452 Hartree
260	RY(1)H26 s(100.00%)	0.001067020	0.579546397 Hartree

Natural Bond Orbitals

Display Range		- / 260
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	439	1.999996615	-10.208563760 Hartree
2	CR(1)C2	440	1.999996378	-10.198774297 Hartree
3	CR(1)C3	441	1.999996309	-10.197071138 Hartree
4	CR(1)C4	442	1.999996321	-10.195978853 Hartree
5	CR(1)C5	443	1.999996228	-10.185134476 Hartree
6	CR(1)C6	444	1.999996579	-10.213239898 Hartree
7	CR(1)C7	445	1.999996580	-10.207324954 Hartree
8	CR(1)C8	446	1.999996605	-10.219669184 Hartree
9	CR(1)C9	447	1.999996615	-10.210931440 Hartree
10	CR(1)C10	448	1.999996404	-10.210097691 Hartree
11	CR(1)C12	449	1.999996375	-10.203232037 Hartree
12	CR(1)C13	450	1.999996301	-10.201104848 Hartree
13	CR(1)C14	451	1.999996327	-10.203909211 Hartree
14	CR(1)C15	452	1.999996398	-10.201125581 Hartree
15	CR(1)C20	453	1.999995915	-10.267921649 Hartree
16	CR(1)O21	454	1.999997806	-19.136952995 Hartree
17	LP(1)O21	455	1.979346976	-0.552691868 Hartree
18	LP(2)O21	456	1.888245277	-0.255017151 Hartree
19	BD(1)C1-C2	457, 458	1.975507032	-0.575381991 Hartree
20	BD(1)C1-C6	459, 460	1.968631583	-0.567904897 Hartree
21	BD(1)C1-C10	461, 462	1.977080457	-0.594509308 Hartree
22	BD(2)C1-C10	463, 464	1.589569296	-0.251730248 Hartree
23	BD(1)C2-C3	465, 466	1.982236831	-0.599795475 Hartree
24	BD(2)C2-C3	467, 468	1.762437892	-0.257579864 Hartree
25	BD(1)C2-H26	469, 470	1.982126714	-0.490181547 Hartree
26	BD(1)C3-C4	471, 472	1.981197567	-0.575749003 Hartree
27	BD(1)C3-H25	473, 474	1.983369835	-0.489133193 Hartree
28	BD(1)C4-C5	475, 476	1.981815089	-0.591464140 Hartree
29	BD(2)C4-C5	477, 478	1.734280936	-0.249219576 Hartree
30	BD(1)C4-H24	479, 480	1.982888258	-0.483982420 Hartree
31	BD(1)C5-C6	481, 482	1.975726773	-0.567920819 Hartree
32	BD(1)C5-H23	483, 484	1.979659441	-0.469784344 Hartree
33	BD(1)C6-C7	485, 486	1.973421996	-0.581118000 Hartree
34	BD(2)C6-C7	487, 488	1.581537483	-0.241702541 Hartree
35	BD(1)C7-C8	489, 490	1.973834292	-0.584235787 Hartree
36	BD(1)C7-C20	491, 492	1.983690707	-0.577973251 Hartree
37	BD(1)C8-C9	493, 494	1.967970500	-0.571698105 Hartree
38	BD(1)C8-C15	495, 496	1.976210167	-0.578873069 Hartree
39	BD(2)C8-C15	497, 498	1.514008892	-0.241864078 Hartree
40	BD(1)C9-C10	499, 500	1.976920803	-0.595706173 Hartree
41	BD(1)C9-C12	501, 502	1.975736202	-0.578701833 Hartree
42	BD(2)C9-C12	503, 504	1.504103066	-0.241159074 Hartree
43	BD(1)C10-H11	505, 506	1.981107589	-0.496359911 Hartree
44	BD(1)C12-C13	507, 508	1.982235347	-0.604354673 Hartree
45	BD(1)C12-H19	509, 510	1.981922234	-0.493527273 Hartree
46	BD(1)C13-C14	511, 512	1.980495855	-0.581328889 Hartree
47	BD(2)C13-C14	513, 514	1.522231325	-0.243087666 Hartree
48	BD(1)C13-H18	515, 516	1.983178142	-0.493514885 Hartree
49	BD(1)C14-C15	517, 518	1.981774179	-0.602732311 Hartree
50	BD(1)C14-H17	519, 520	1.982778523	-0.492521187 Hartree
51	BD(1)C15-H16	521, 522	1.979841961	-0.493718180 Hartree
52	BD(1)C20-O21	523, 524	1.996772637	-0.888902359 Hartree
53	BD(2)C20-O21	525, 526	1.978419685	-0.368345629 Hartree
54	BD(1)C20-H22	527, 528	1.986668616	-0.505651132 Hartree
55	BD*(1)C1-C2		0.020631424	0.536605581 Hartree
56	BD*(1)C1-C6		0.029816132	0.524636853 Hartree
57	BD*(1)C1-C10		0.017707609	0.579396255 Hartree
58	BD*(2)C1-C10		0.355191268	0.030552077 Hartree
59	BD*(1)C2-C3		0.012010312	0.620756147 Hartree
60	BD*(2)C2-C3		0.223877697	0.041345258 Hartree
61	BD*(1)C2-H26		0.012937465	0.465913870 Hartree
62	BD*(1)C3-C4		0.016602214	0.546135886 Hartree
63	BD*(1)C3-H25		0.012262987	0.474891334 Hartree
64	BD*(1)C4-C5		0.013145196	0.622563426 Hartree
65	BD*(2)C4-C5		0.212590936	0.047743907 Hartree
66	BD*(1)C4-H24		0.011943210	0.479041261 Hartree
67	BD*(1)C5-C6		0.020575730	0.541908704 Hartree
68	BD*(1)C5-H23		0.021049144	0.518836246 Hartree
69	BD*(1)C6-C7		0.023937037	0.552279969 Hartree
70	BD*(2)C6-C7		0.444674985	0.029152186 Hartree
71	BD*(1)C7-C8		0.021924757	0.546959973 Hartree
72	BD*(1)C7-C20		0.055947791	0.454938628 Hartree
73	BD*(1)C8-C9		0.030109777	0.519004233 Hartree
74	BD*(1)C8-C15		0.021146856	0.527878205 Hartree
75	BD*(2)C8-C15		0.465527031	0.020009565 Hartree
76	BD*(1)C9-C10		0.017610293	0.578652936 Hartree
77	BD*(1)C9-C12		0.020619874	0.532648369 Hartree
78	BD*(2)C9-C12		0.490914075	0.020709001 Hartree
79	BD*(1)C10-H11		0.014024243	0.452856065 Hartree
80	BD*(1)C12-C13		0.011881445	0.617656173 Hartree
81	BD*(1)C12-H19		0.012874868	0.463173180 Hartree
82	BD*(1)C13-C14		0.016271669	0.539476281 Hartree
83	BD*(2)C13-C14		0.457790596	0.020218919 Hartree
84	BD*(1)C13-H18		0.012115278	0.471304788 Hartree
85	BD*(1)C14-C15		0.012567007	0.612727377 Hartree
86	BD*(1)C14-H17		0.011594371	0.470762710 Hartree
87	BD*(1)C15-H16		0.014330299	0.476729067 Hartree
88	BD*(1)C20-O21		0.003721865	0.600329014 Hartree
89	BD*(2)C20-O21		0.142428711	0.015202850 Hartree
90	BD*(1)C20-H22		0.056767739	0.431653205 Hartree
91	RY(1)C1	529	0.004882177	1.330861339 Hartree
92	RY(2)C1	530	0.004446252	1.362911474 Hartree
93	RY(3)C1	531	0.000688456	1.907152691 Hartree
94	RY(4)C1	532	0.000498144	1.797264257 Hartree
95	RY(5)C1	533	0.000339959	0.828003714 Hartree
96	RY(6)C1	534	0.000294755	1.179531977 Hartree
97	RY(7)C1	535	0.000144874	3.014432676 Hartree
98	RY(8)C1	536	0.000035667	3.496615171 Hartree
99	RY(9)C1	537	0.000032651	2.365025128 Hartree
100	RY(10)C1	538	0.000003132	2.389421325 Hartree
101	RY(1)C2	539	0.004674375	1.269603116 Hartree
102	RY(2)C2	540	0.002325564	0.790749132 Hartree
103	RY(3)C2	541	0.000730399	1.358789054 Hartree
104	RY(4)C2	542	0.000408339	1.250955143 Hartree
105	RY(5)C2	543	0.000210102	1.157516092 Hartree
106	RY(6)C2	544	0.000076305	2.333501168 Hartree
107	RY(7)C2	545	0.000044093	3.970764529 Hartree
108	RY(8)C2	546	0.000008970	1.750499573 Hartree
109	RY(9)C2	547	0.000003488	2.304231305 Hartree
110	RY(10)C2	548	0.000001133	2.377963857 Hartree
111	RY(1)C3	549	0.004560571	1.273550943 Hartree
112	RY(2)C3	550	0.002366467	0.706432629 Hartree
113	RY(3)C3	551	0.000692635	1.413652273 Hartree
114	RY(4)C3	552	0.000408027	1.199004152 Hartree
115	RY(5)C3	553	0.000156870	1.570768946 Hartree
116	RY(6)C3	554	0.000093522	1.872427768 Hartree
117	RY(7)C3	555	0.000044404	4.131837623 Hartree
118	RY(8)C3	556	0.000004137	2.171036080 Hartree
119	RY(9)C3	557	0.000002523	1.745841159 Hartree
120	RY(10)C3	558	0.000000475	2.330141018 Hartree
121	RY(1)C4	559	0.004724607	1.278069547 Hartree
122	RY(2)C4	560	0.002270402	0.731594941 Hartree
123	RY(3)C4	561	0.000744799	1.499301981 Hartree
124	RY(4)C4	562	0.000309820	1.148690121 Hartree
125	RY(5)C4	563	0.000175932	1.050305260 Hartree
126	RY(6)C4	564	0.000136477	2.395570054 Hartree
127	RY(7)C4	565	0.000044323	4.128681790 Hartree
128	RY(8)C4	566	0.000006197	2.150651784 Hartree
129	RY(9)C4	567	0.000001971	1.718723994 Hartree
130	RY(10)C4	568	0.000000517	2.377625575 Hartree
131	RY(1)C5	569	0.004670188	1.271110020 Hartree
132	RY(2)C5	570	0.003209249	0.846512827 Hartree
133	RY(3)C5	571	0.000749590	1.079458109 Hartree
134	RY(4)C5	572	0.000368729	1.540349481 Hartree
135	RY(5)C5	573	0.000178913	1.110916870 Hartree
136	RY(6)C5	574	0.000134861	2.404350991 Hartree
137	RY(7)C5	575	0.000047545	4.132957005 Hartree
138	RY(8)C5	576	0.000029295	2.272477961 Hartree
139	RY(9)C5	577	0.000011041	1.773294459 Hartree
140	RY(10)C5	578	0.000002140	2.357509666 Hartree
141	RY(1)C6	579	0.005583146	1.348562044 Hartree
142	RY(2)C6	580	0.004382960	1.429414739 Hartree
143	RY(3)C6	581	0.000847796	1.788206260 Hartree
144	RY(4)C6	582	0.000497493	1.693737587 Hartree
145	RY(5)C6	583	0.000264336	1.069450354 Hartree
146	RY(6)C6	584	0.000226154	1.124374229 Hartree
147	RY(7)C6	585	0.000091190	3.271094990 Hartree
148	RY(8)C6	586	0.000040642	3.012806233 Hartree
149	RY(9)C6	587	0.000030750	2.666165246 Hartree
150	RY(10)C6	588	0.000002191	2.446032547 Hartree
151	RY(1)C7	589	0.005260648	1.400910983 Hartree
152	RY(2)C7	590	0.004012793	1.303446212 Hartree
153	RY(3)C7	591	0.000887439	0.822852659 Hartree
154	RY(4)C7	592	0.000661921	1.817951618 Hartree
155	RY(5)C7	593	0.000538868	1.303759045 Hartree
156	RY(6)C7	594	0.000247173	1.905974289 Hartree
157	RY(7)C7	595	0.000096570	3.916058429 Hartree
158	RY(8)C7	596	0.000063682	2.584146812 Hartree
159	RY(9)C7	597	0.000024411	2.222345972 Hartree
160	RY(10)C7	598	0.000003487	2.435819258 Hartree
161	RY(1)C8	599	0.004889864	1.339178506 Hartree
162	RY(2)C8	600	0.004143407	1.427217318 Hartree
163	RY(3)C8	601	0.000847272	1.878223089 Hartree
164	RY(4)C8	602	0.000550950	1.570266209 Hartree
165	RY(5)C8	603	0.000304423	1.086703811 Hartree
166	RY(6)C8	604	0.000209501	1.139471568 Hartree
167	RY(7)C8	605	0.000085703	3.436185886 Hartree
168	RY(8)C8	606	0.000037346	2.872171966 Hartree
169	RY(9)C8	607	0.000031103	2.588231117 Hartree
170	RY(10)C8	608	0.000002955	2.418142045 Hartree
171	RY(1)C9	609	0.005000624	1.328582663 Hartree
172	RY(2)C9	610	0.004420016	1.352187929 Hartree
173	RY(3)C9	611	0.000793822	1.825856947 Hartree
174	RY(4)C9	612	0.000538560	1.462453523 Hartree
175	RY(5)C9	613	0.000314848	1.236753944 Hartree
176	RY(6)C9	614	0.000286342	1.184556707 Hartree
177	RY(7)C9	615	0.000143868	2.960233697 Hartree
178	RY(8)C9	616	0.000037325	3.518476298 Hartree
179	RY(9)C9	617	0.000028276	2.381634984 Hartree
180	RY(10)C9	618	0.000003236	2.385686698 Hartree
181	RY(1)C10	619	0.004848813	1.288062732 Hartree
182	RY(2)C10	620	0.002378747	0.863570260 Hartree
183	RY(3)C10	621	0.000769661	1.857392717 Hartree
184	RY(4)C10	622	0.000593146	0.704457575 Hartree
185	RY(5)C10	623	0.000243782	1.204353272 Hartree
186	RY(6)C10	624	0.000067714	3.902459488 Hartree
187	RY(7)C10	625	0.000041594	2.319266550 Hartree
188	RY(8)C10	626	0.000021261	1.784507635 Hartree
189	RY(9)C10	627	0.000005160	2.381876732 Hartree
190	RY(10)C10	628	0.000002154	2.451898138 Hartree
191	RY(1)H11	629	0.001319258	0.584494516 Hartree
192	RY(1)C12	630	0.004686809	1.268556594 Hartree
193	RY(2)C12	631	0.002318595	0.787467076 Hartree
194	RY(3)C12	632	0.000930063	1.435164429 Hartree
195	RY(4)C12	633	0.000376508	1.163860267 Hartree
196	RY(5)C12	634	0.000207434	1.161553522 Hartree
197	RY(6)C12	635	0.000076447	2.321832680 Hartree
198	RY(7)C12	636	0.000043197	3.974413440 Hartree
199	RY(8)C12	637	0.000010240	1.749593257 Hartree
200	RY(9)C12	638	0.000003750	2.291557569 Hartree
201	RY(10)C12	639	0.000001017	2.373460103 Hartree
202	RY(1)C13	640	0.004563757	1.267649617 Hartree
203	RY(2)C13	641	0.002360346	0.701788187 Hartree
204	RY(3)C13	642	0.000894228	1.313648819 Hartree
205	RY(4)C13	643	0.000384311	1.287674514 Hartree
206	RY(5)C13	644	0.000144307	1.666716342 Hartree
207	RY(6)C13	645	0.000093721	1.802303162 Hartree
208	RY(7)C13	646	0.000043152	4.088327520 Hartree
209	RY(8)C13	647	0.000003196	2.151060893 Hartree
210	RY(9)C13	648	0.000002787	1.753552583 Hartree
211	RY(10)C13	649	0.000000496	2.334385506 Hartree
212	RY(1)C14	650	0.004806009	1.262356495 Hartree
213	RY(2)C14	651	0.002360435	0.718252103 Hartree
214	RY(3)C14	652	0.000933646	1.478365237 Hartree
215	RY(4)C14	653	0.000375735	1.131950164 Hartree
216	RY(5)C14	654	0.000175973	1.145825079 Hartree
217	RY(6)C14	655	0.000125693	2.252406099 Hartree
218	RY(7)C14	656	0.000042739	4.140725710 Hartree
219	RY(8)C14	657	0.000004742	2.083100971 Hartree
220	RY(9)C14	658	0.000003501	1.789382039 Hartree
221	RY(10)C14	659	0.000001526	2.373783731 Hartree
222	RY(1)C15	660	0.004316780	1.276203947 Hartree
223	RY(2)C15	661	0.002349668	0.826238892 Hartree
224	RY(3)C15	662	0.000776628	1.458906047 Hartree
225	RY(4)C15	663	0.000386391	1.154054976 Hartree
226	RY(5)C15	664	0.000195823	1.068424747 Hartree
227	RY(6)C15	665	0.000104111	2.469883446 Hartree
228	RY(7)C15	666	0.000043346	3.722649806 Hartree
229	RY(8)C15	667	0.000017855	2.511722334 Hartree
230	RY(9)C15	668	0.000011064	1.814829677 Hartree
231	RY(10)C15	669	0.000001956	2.327603298 Hartree
232	RY(1)H16	670	0.001198249	0.641012289 Hartree
233	RY(1)H17	671	0.000773832	0.566733075 Hartree
234	RY(1)H18	672	0.000764711	0.564200832 Hartree
235	RY(1)H19	673	0.001055626	0.577087117 Hartree
236	RY(1)C20	674	0.011657813	0.817279146 Hartree
237	RY(2)C20	675	0.004517231	1.998142261 Hartree
238	RY(3)C20	676	0.001872345	1.045713649 Hartree
239	RY(4)C20	677	0.001479281	2.003502115 Hartree
240	RY(5)C20	678	0.000447758	1.337765302 Hartree
241	RY(6)C20	679	0.000105903	1.987316493 Hartree
242	RY(7)C20	680	0.000075326	2.578475302 Hartree
243	RY(8)C20	681	0.000024025	2.247729967 Hartree
244	RY(9)C20	682	0.000010836	1.790726872 Hartree
245	RY(10)C20	683	0.000002130	2.201493172 Hartree
246	RY(1)O21	684	0.002777254	1.246705099 Hartree
247	RY(2)O21	685	0.000567861	1.036364023 Hartree
248	RY(3)O21	686	0.000284649	1.954126102 Hartree
249	RY(4)O21	687	0.000111543	1.253794492 Hartree
250	RY(5)O21	688	0.000025795	3.031591110 Hartree
251	RY(6)O21	689	0.000008360	2.108609838 Hartree
252	RY(7)O21	690	0.000005089	1.880904936 Hartree
253	RY(8)O21	691	0.000002430	2.061707711 Hartree
254	RY(9)O21	692	0.000001824	1.858493006 Hartree
255	RY(10)O21	693	0.000000523	3.077503409 Hartree
256	RY(1)H22	694	0.002587875	0.714306519 Hartree
257	RY(1)H23	695	0.002077968	0.685674972 Hartree
258	RY(1)H24	696	0.000772822	0.575016840 Hartree
259	RY(1)H25	697	0.000780695	0.568441452 Hartree
260	RY(1)H26	698	0.001067020	0.579546397 Hartree

Quote

HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT