WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₈H₉O(1-)
Symmetry	C2V
Basis	6-311+G(2d,p)
RM062X Energy	-385.485852462 Hartree
Dipole Moment	2.9496 Debye
Server	batch (127129)
CPU time	1154.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.3424559	0.07813591828
b	1.7919076	0.05977160373
c	1.0279118	0.03428744695

Partial Charges

Atom	Symbol	Charge
1	C	-0.638421
2	C	1.057555
3	C	-0.483105
4	C	1.057555
5	C	-0.709179
6	C	-0.273366
7	C	-0.709179
8	H	0.076840
9	H	0.069407
10	H	0.076840
11	C	-0.638421
12	H	0.148756
13	H	0.148756
14	H	0.108143
15	O	-0.697837
16	H	0.148756
17	H	0.108143
18	H	0.148756

Molecular Orbitals

Display Range		- / 297
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-19.36927 Hartree
2	A1	2	-10.40031 Hartree
3	A1	2	-10.37322 Hartree
4	B2	2	-10.37322 Hartree
5	A1	2	-10.37006 Hartree
6	B2	2	-10.37005 Hartree
7	A1	2	-10.35787 Hartree
8	B2	2	-10.35711 Hartree
9	A1	2	-10.35709 Hartree
10	A1	2	-0.91309 Hartree
11	A1	2	-0.77221 Hartree
12	B2	2	-0.71074 Hartree
13	A1	2	-0.67013 Hartree
14	B2	2	-0.60514 Hartree
15	A1	2	-0.59211 Hartree
16	A1	2	-0.48606 Hartree
17	B2	2	-0.47944 Hartree
18	A1	2	-0.39352 Hartree
19	B2	2	-0.38007 Hartree
20	A1	2	-0.33445 Hartree
21	B1	2	-0.33398 Hartree
22	A2	2	-0.31710 Hartree
23	A1	2	-0.31337 Hartree
24	B2	2	-0.30107 Hartree
25	A1	2	-0.29003 Hartree
26	B2	2	-0.27580 Hartree
27	B1	2	-0.25250 Hartree
28	A1	2	-0.23423 Hartree
29	B2	2	-0.23410 Hartree
30	B1	2	-0.20643 Hartree
31	A2	2	-0.12519 Hartree
32	B2	2	-0.11326 Hartree
33	B1	2	-0.05229 Hartree
34	A1	0	0.12502 Hartree
35	B2	0	0.13150 Hartree
36	A1	0	0.13666 Hartree
37	B2	0	0.14691 Hartree
38	A1	0	0.16410 Hartree
39	B1	0	0.16568 Hartree
40	A2	0	0.16672 Hartree
41	A1	0	0.18175 Hartree
42	B2	0	0.18346 Hartree
43	A1	0	0.19276 Hartree
44	A2	0	0.20550 Hartree
45	B2	0	0.20558 Hartree
46	B1	0	0.20867 Hartree
47	B1	0	0.22021 Hartree
48	A1	0	0.22105 Hartree
49	A2	0	0.24916 Hartree
50	B2	0	0.24962 Hartree
51	B1	0	0.25154 Hartree
52	A1	0	0.25560 Hartree
53	B2	0	0.26667 Hartree
54	A1	0	0.27590 Hartree
55	B1	0	0.27690 Hartree
56	B1	0	0.28838 Hartree
57	B2	0	0.30002 Hartree
58	A1	0	0.30066 Hartree
59	A2	0	0.31299 Hartree
60	A1	0	0.32527 Hartree
61	B2	0	0.32778 Hartree
62	A1	0	0.34324 Hartree
63	A1	0	0.34914 Hartree
64	B2	0	0.35044 Hartree
65	B1	0	0.35369 Hartree
66	A2	0	0.35970 Hartree
67	B2	0	0.36086 Hartree
68	B2	0	0.36695 Hartree
69	A1	0	0.36920 Hartree
70	A1	0	0.38451 Hartree
71	B2	0	0.39137 Hartree
72	A1	0	0.39675 Hartree
73	A1	0	0.40776 Hartree
74	B2	0	0.41829 Hartree
75	B1	0	0.42123 Hartree
76	A1	0	0.43322 Hartree
77	B2	0	0.45063 Hartree
78	A1	0	0.47605 Hartree
79	A1	0	0.48576 Hartree
80	B2	0	0.48690 Hartree
81	B1	0	0.50149 Hartree
82	A1	0	0.50573 Hartree
83	A1	0	0.51687 Hartree
84	B2	0	0.53510 Hartree
85	B2	0	0.54870 Hartree
86	A1	0	0.55898 Hartree
87	B2	0	0.58062 Hartree
88	A2	0	0.59133 Hartree
89	B1	0	0.59254 Hartree
90	A1	0	0.62226 Hartree
91	A1	0	0.66724 Hartree
92	B2	0	0.69326 Hartree
93	A1	0	0.69411 Hartree
94	A1	0	0.70555 Hartree
95	B1	0	0.70782 Hartree
96	B2	0	0.71920 Hartree
97	A1	0	0.72691 Hartree
98	B1	0	0.73389 Hartree
99	B2	0	0.73538 Hartree
100	A2	0	0.74625 Hartree
101	B2	0	0.76354 Hartree
102	B2	0	0.77634 Hartree
103	A2	0	0.77813 Hartree
104	B1	0	0.77818 Hartree
105	B1	0	0.80292 Hartree
106	A1	0	0.81833 Hartree
107	A2	0	0.81977 Hartree
108	A1	0	0.82238 Hartree
109	B1	0	0.82473 Hartree
110	A1	0	0.83625 Hartree
111	B2	0	0.84910 Hartree
112	A1	0	0.86757 Hartree
113	A2	0	0.86910 Hartree
114	B2	0	0.88248 Hartree
115	B1	0	0.90060 Hartree
116	B2	0	0.90751 Hartree
117	A1	0	0.91068 Hartree
118	A1	0	0.92103 Hartree
119	B2	0	0.93499 Hartree
120	A2	0	0.94043 Hartree
121	B1	0	0.95668 Hartree
122	A1	0	0.97714 Hartree
123	A1	0	0.98489 Hartree
124	B2	0	0.99771 Hartree
125	A1	0	1.01215 Hartree
126	B2	0	1.01217 Hartree
127	A1	0	1.03487 Hartree
128	A2	0	1.05014 Hartree
129	B2	0	1.05629 Hartree
130	A1	0	1.06799 Hartree
131	B1	0	1.08240 Hartree
132	A1	0	1.10235 Hartree
133	B2	0	1.12543 Hartree
134	A1	0	1.14526 Hartree
135	B2	0	1.17291 Hartree
136	A1	0	1.19507 Hartree
137	A2	0	1.19900 Hartree
138	B1	0	1.22642 Hartree
139	B1	0	1.26721 Hartree
140	A1	0	1.27322 Hartree
141	B2	0	1.27437 Hartree
142	B2	0	1.32135 Hartree
143	A2	0	1.33833 Hartree
144	B2	0	1.37012 Hartree
145	A1	0	1.37643 Hartree
146	A1	0	1.38477 Hartree
147	A2	0	1.39259 Hartree
148	B1	0	1.39538 Hartree
149	B2	0	1.39740 Hartree
150	B1	0	1.43283 Hartree
151	A1	0	1.43356 Hartree
152	A1	0	1.46773 Hartree
153	A2	0	1.49466 Hartree
154	B2	0	1.49969 Hartree
155	B2	0	1.51161 Hartree
156	A1	0	1.51778 Hartree
157	B1	0	1.52571 Hartree
158	A1	0	1.54003 Hartree
159	A1	0	1.56070 Hartree
160	B2	0	1.56523 Hartree
161	B1	0	1.62216 Hartree
162	B2	0	1.62436 Hartree
163	B2	0	1.63513 Hartree
164	A1	0	1.66172 Hartree
165	A2	0	1.66686 Hartree
166	B1	0	1.67923 Hartree
167	A2	0	1.70826 Hartree
168	A1	0	1.71592 Hartree
169	A1	0	1.78505 Hartree
170	B2	0	1.79747 Hartree
171	B2	0	1.83668 Hartree
172	A1	0	1.89103 Hartree
173	B1	0	1.89146 Hartree
174	A2	0	1.92480 Hartree
175	A1	0	1.95288 Hartree
176	B2	0	1.96565 Hartree
177	B1	0	1.97848 Hartree
178	B2	0	2.00325 Hartree
179	A1	0	2.02482 Hartree
180	A2	0	2.05789 Hartree
181	B2	0	2.09854 Hartree
182	A2	0	2.15987 Hartree
183	A1	0	2.16290 Hartree
184	A1	0	2.19602 Hartree
185	B2	0	2.19941 Hartree
186	A1	0	2.23490 Hartree
187	B1	0	2.24737 Hartree
188	B1	0	2.34623 Hartree
189	A2	0	2.37551 Hartree
190	B1	0	2.39471 Hartree
191	A1	0	2.39839 Hartree
192	B2	0	2.40090 Hartree
193	A1	0	2.44815 Hartree
194	B2	0	2.46205 Hartree
195	A2	0	2.50458 Hartree
196	A1	0	2.52041 Hartree
197	B1	0	2.52514 Hartree
198	B2	0	2.54867 Hartree
199	A1	0	2.55015 Hartree
200	B2	0	2.62195 Hartree
201	A1	0	2.64432 Hartree
202	B2	0	2.74948 Hartree
203	A1	0	2.75166 Hartree
204	B1	0	2.84036 Hartree
205	A2	0	2.84215 Hartree
206	B2	0	2.85791 Hartree
207	A1	0	2.86562 Hartree
208	B2	0	2.88763 Hartree
209	A1	0	2.89574 Hartree
210	B1	0	2.90869 Hartree
211	A1	0	2.93141 Hartree
212	B2	0	2.93584 Hartree
213	A1	0	2.93623 Hartree
214	B2	0	3.00749 Hartree
215	B1	0	3.08080 Hartree
216	A2	0	3.08235 Hartree
217	A1	0	3.10878 Hartree
218	B2	0	3.11150 Hartree
219	A2	0	3.11662 Hartree
220	B1	0	3.18589 Hartree
221	A2	0	3.28448 Hartree
222	B2	0	3.28661 Hartree
223	A1	0	3.30939 Hartree
224	B1	0	3.32874 Hartree
225	A1	0	3.37310 Hartree
226	B2	0	3.37926 Hartree
227	B1	0	3.38486 Hartree
228	A1	0	3.38742 Hartree
229	B2	0	3.43105 Hartree
230	B1	0	3.45553 Hartree
231	A2	0	3.47693 Hartree
232	A2	0	3.48318 Hartree
233	B2	0	3.48398 Hartree
234	B1	0	3.48914 Hartree
235	A1	0	3.50449 Hartree
236	A1	0	3.54791 Hartree
237	B2	0	3.60236 Hartree
238	B1	0	3.60503 Hartree
239	A2	0	3.62586 Hartree
240	A1	0	3.64515 Hartree
241	B1	0	3.66442 Hartree
242	A1	0	3.66845 Hartree
243	A2	0	3.67223 Hartree
244	A1	0	3.69732 Hartree
245	B2	0	3.70737 Hartree
246	B2	0	3.76232 Hartree
247	B2	0	3.76421 Hartree
248	B1	0	3.77152 Hartree
249	A1	0	3.78191 Hartree
250	A2	0	3.78537 Hartree
251	B2	0	3.81730 Hartree
252	B1	0	3.84974 Hartree
253	A2	0	3.85501 Hartree
254	A1	0	3.85948 Hartree
255	B1	0	3.92321 Hartree
256	A1	0	3.92522 Hartree
257	B2	0	3.96621 Hartree
258	A2	0	3.98186 Hartree
259	A1	0	3.98689 Hartree
260	A1	0	4.02380 Hartree
261	B2	0	4.03567 Hartree
262	A1	0	4.05519 Hartree
263	B2	0	4.10683 Hartree
264	A1	0	4.14797 Hartree
265	A1	0	4.22847 Hartree
266	B2	0	4.24126 Hartree
267	A1	0	4.27595 Hartree
268	B2	0	4.28542 Hartree
269	B2	0	4.34690 Hartree
270	B1	0	4.37991 Hartree
271	A2	0	4.38836 Hartree
272	A1	0	4.41370 Hartree
273	B2	0	4.51410 Hartree
274	A1	0	4.53109 Hartree
275	A1	0	4.66333 Hartree
276	B2	0	4.80148 Hartree
277	A1	0	4.82259 Hartree
278	A1	0	5.02566 Hartree
279	B2	0	5.03680 Hartree
280	B2	0	5.39697 Hartree
281	B1	0	5.44122 Hartree
282	B2	0	5.78482 Hartree
283	A1	0	6.33857 Hartree
284	A2	0	7.07094 Hartree
285	A1	0	7.13649 Hartree
286	B1	0	7.27404 Hartree
287	A1	0	7.49688 Hartree
288	B2	0	7.52478 Hartree
289	A1	0	23.92385 Hartree
290	B2	0	24.19366 Hartree
291	A1	0	24.20676 Hartree
292	A1	0	24.32550 Hartree
293	B2	0	24.35270 Hartree
294	B2	0	24.43199 Hartree
295	A1	0	24.44681 Hartree
296	A1	0	24.48848 Hartree
297	A1	0	50.43523 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.58290
2	C	-0.15816
3	C	0.39682
4	C	-0.15816
5	C	-0.22605
6	C	-0.34062
7	C	-0.22605
8	H	0.17758
9	H	0.18161
10	H	0.17758
11	C	-0.58290
12	H	0.20257
13	H	0.20257
14	H	0.17426
15	O	-0.81754
16	H	0.20257
17	H	0.17426
18	H	0.20257

Natural Atomic Orbitals

Display Range		- / 297
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999993156	-10.373168589 Hartree
2	C1 Val(2s)	1.071295057	-0.014092819 Hartree
3	C1 Ryd(3s)	0.000537643	1.667507795 Hartree
4	C1 Ryd(4s)	0.000018476	1.908181069 Hartree
5	C1 Ryd(5s)	0.000005752	19.632110173 Hartree
6	C1 Val(2p)	1.209769158	0.049787748 Hartree
7	C1 Ryd(3p)	0.001072849	0.664645978 Hartree
8	C1 Ryd(4p)	0.000374068	0.632127836 Hartree
9	C1 Ryd(5p)	0.000014746	3.189252722 Hartree
10	C1 Val(2p)	1.116023361	0.075096273 Hartree
11	C1 Ryd(3p)	0.002211285	0.798104279 Hartree
12	C1 Ryd(4p)	0.000168686	1.600722510 Hartree
13	C1 Ryd(5p)	0.000050980	3.378899655 Hartree
14	C1 Val(2p)	1.172623953	0.064581048 Hartree
15	C1 Ryd(3p)	0.002727385	0.735542497 Hartree
16	C1 Ryd(4p)	0.000124206	1.148136753 Hartree
17	C1 Ryd(5p)	0.000028002	3.461621625 Hartree
18	C1 Ryd(3d)	0.000239245	1.648283698 Hartree
19	C1 Ryd(4d)	0.000013584	3.097557223 Hartree
20	C1 Ryd(3d)	0.001679393	1.706830210 Hartree
21	C1 Ryd(4d)	0.000058518	3.731531766 Hartree
22	C1 Ryd(3d)	0.001690436	1.894450771 Hartree
23	C1 Ryd(4d)	0.000069569	3.786158925 Hartree
24	C1 Ryd(3d)	0.001732868	1.865262427 Hartree
25	C1 Ryd(4d)	0.000067163	3.757981142 Hartree
26	C1 Ryd(3d)	0.000229221	1.838097277 Hartree
27	C1 Ryd(4d)	0.000082765	3.395868203 Hartree
28	C2 Cor(1s)	1.999993713	-10.357071364 Hartree
29	C2 Val(2s)	0.895369603	0.113716370 Hartree
30	C2 Ryd(3s)	0.001362316	1.940093523 Hartree
31	C2 Ryd(4s)	0.000279301	7.349642450 Hartree
32	C2 Ryd(5s)	0.000018775	8.645317463 Hartree
33	C2 Val(2p)	1.097036564	0.069399775 Hartree
34	C2 Ryd(3p)	0.004693146	0.760385212 Hartree
35	C2 Ryd(4p)	0.000336953	0.518236283 Hartree
36	C2 Ryd(5p)	0.000070334	3.067602964 Hartree
37	C2 Val(2p)	1.063779424	0.146412063 Hartree
38	C2 Ryd(3p)	0.004711945	1.182244119 Hartree
39	C2 Ryd(4p)	0.000519467	2.115266391 Hartree
40	C2 Ryd(5p)	0.000094167	3.905414635 Hartree
41	C2 Val(2p)	1.081104107	0.156808941 Hartree
42	C2 Ryd(3p)	0.003846733	1.288804472 Hartree
43	C2 Ryd(4p)	0.000169147	1.414033268 Hartree
44	C2 Ryd(5p)	0.000162190	3.988867805 Hartree
45	C2 Ryd(3d)	0.000326613	1.491986964 Hartree
46	C2 Ryd(4d)	0.000155445	3.595600936 Hartree
47	C2 Ryd(3d)	0.000362870	1.503056597 Hartree
48	C2 Ryd(4d)	0.000167514	3.623678961 Hartree
49	C2 Ryd(4d)	0.000660316	2.763273561 Hartree
50	C2 Ryd(3d)	0.000663151	3.892640661 Hartree
51	C2 Ryd(3d)	0.000946605	2.221956197 Hartree
52	C2 Ryd(4d)	0.000106038	3.888426556 Hartree
53	C2 Ryd(3d)	0.000822966	2.631416870 Hartree
54	C2 Ryd(4d)	0.000405263	3.971238592 Hartree
55	C3 Cor(1s)	1.999993487	-10.400254724 Hartree
56	C3 Val(2s)	0.799978047	0.165376013 Hartree
57	C3 Ryd(3s)	0.002931868	2.092924853 Hartree
58	C3 Ryd(4s)	0.000246954	11.098159011 Hartree
59	C3 Ryd(5s)	0.000009887	1.664081792 Hartree
60	C3 Val(2p)	0.874012014	0.101510393 Hartree
61	C3 Ryd(3p)	0.000840329	1.025688494 Hartree
62	C3 Ryd(4p)	0.000248238	0.793673097 Hartree
63	C3 Ryd(5p)	0.000039239	2.473379497 Hartree
64	C3 Val(2p)	1.053045885	0.166998019 Hartree
65	C3 Ryd(3p)	0.004480303	1.389643727 Hartree
66	C3 Ryd(5p)	0.000207694	2.350442458 Hartree
67	C3 Ryd(4p)	0.000343681	3.186414112 Hartree
68	C3 Val(2p)	0.842086151	0.232857213 Hartree
69	C3 Ryd(3p)	0.015747428	1.448337254 Hartree
70	C3 Ryd(4p)	0.000281752	2.283954631 Hartree
71	C3 Ryd(5p)	0.000111495	3.283972444 Hartree
72	C3 Ryd(3d)	0.000247991	2.200823424 Hartree
73	C3 Ryd(4d)	0.000064276	2.829515830 Hartree
74	C3 Ryd(3d)	0.002933544	2.284787953 Hartree
75	C3 Ryd(4d)	0.000137143	2.879777964 Hartree
76	C3 Ryd(3d)	0.002555155	2.725064365 Hartree
77	C3 Ryd(4d)	0.000353201	3.847429272 Hartree
78	C3 Ryd(3d)	0.000564784	2.798377252 Hartree
79	C3 Ryd(4d)	0.000304957	3.636445465 Hartree
80	C3 Ryd(3d)	0.000727234	2.586130461 Hartree
81	C3 Ryd(4d)	0.000688293	3.749380686 Hartree
82	C4 Cor(1s)	1.999993713	-10.357071364 Hartree
83	C4 Val(2s)	0.895369603	0.113716369 Hartree
84	C4 Ryd(3s)	0.001362316	1.940093504 Hartree
85	C4 Ryd(4s)	0.000279301	7.349642872 Hartree
86	C4 Ryd(5s)	0.000018775	8.645317797 Hartree
87	C4 Val(2p)	1.097036564	0.069399775 Hartree
88	C4 Ryd(3p)	0.004693146	0.760385212 Hartree
89	C4 Ryd(4p)	0.000336953	0.518236288 Hartree
90	C4 Ryd(5p)	0.000070334	3.067602960 Hartree
91	C4 Val(2p)	1.063779424	0.146412063 Hartree
92	C4 Ryd(3p)	0.004711945	1.182244119 Hartree
93	C4 Ryd(4p)	0.000519467	2.115266375 Hartree
94	C4 Ryd(5p)	0.000094167	3.905414638 Hartree
95	C4 Val(2p)	1.081104107	0.156808941 Hartree
96	C4 Ryd(3p)	0.003846733	1.288804472 Hartree
97	C4 Ryd(4p)	0.000169147	1.414033153 Hartree
98	C4 Ryd(5p)	0.000162190	3.988867804 Hartree
99	C4 Ryd(3d)	0.000326613	1.491986964 Hartree
100	C4 Ryd(4d)	0.000155445	3.595600936 Hartree
101	C4 Ryd(3d)	0.000362870	1.503056597 Hartree
102	C4 Ryd(4d)	0.000167514	3.623678961 Hartree
103	C4 Ryd(4d)	0.000660316	2.763273561 Hartree
104	C4 Ryd(3d)	0.000663151	3.892640662 Hartree
105	C4 Ryd(3d)	0.000946605	2.221956197 Hartree
106	C4 Ryd(4d)	0.000106038	3.888426556 Hartree
107	C4 Ryd(3d)	0.000822966	2.631416870 Hartree
108	C4 Ryd(4d)	0.000405263	3.971238591 Hartree
109	C5 Cor(1s)	1.999993437	-10.369985081 Hartree
110	C5 Val(2s)	0.928178405	0.094178190 Hartree
111	C5 Ryd(3s)	0.000994080	2.262091116 Hartree
112	C5 Ryd(4s)	0.000040689	9.984849267 Hartree
113	C5 Ryd(5s)	0.000005625	16.148771549 Hartree
114	C5 Val(2p)	1.042325152	0.055171629 Hartree
115	C5 Ryd(3p)	0.001944601	0.714105126 Hartree
116	C5 Ryd(4p)	0.000668790	0.440388967 Hartree
117	C5 Ryd(5p)	0.000030217	3.010772711 Hartree
118	C5 Val(2p)	1.136099971	0.124522888 Hartree
119	C5 Ryd(3p)	0.005688871	1.437064251 Hartree
120	C5 Ryd(4p)	0.000320463	0.594071001 Hartree
121	C5 Ryd(5p)	0.000057246	3.947983724 Hartree
122	C5 Val(2p)	1.099921237	0.141368967 Hartree
123	C5 Ryd(3p)	0.003958131	1.012918602 Hartree
124	C5 Ryd(4p)	0.000507037	1.613149417 Hartree
125	C5 Ryd(5p)	0.000121413	3.758748955 Hartree
126	C5 Ryd(3d)	0.000206074	1.520598139 Hartree
127	C5 Ryd(4d)	0.000138211	3.281256904 Hartree
128	C5 Ryd(3d)	0.000664594	1.523161413 Hartree
129	C5 Ryd(4d)	0.000077282	3.371296365 Hartree
130	C5 Ryd(3d)	0.000775787	2.502385648 Hartree
131	C5 Ryd(4d)	0.000543118	4.056893805 Hartree
132	C5 Ryd(3d)	0.001251689	2.023200521 Hartree
133	C5 Ryd(4d)	0.000099093	3.744462787 Hartree
134	C5 Ryd(3d)	0.001126116	2.443176156 Hartree
135	C5 Ryd(4d)	0.000311657	3.898395367 Hartree
136	C6 Cor(1s)	1.999993485	-10.357846123 Hartree
137	C6 Val(2s)	0.928278255	0.088931003 Hartree
138	C6 Ryd(3s)	0.000962063	2.627373546 Hartree
139	C6 Ryd(4s)	0.000013023	16.546693104 Hartree
140	C6 Ryd(5s)	0.000005820	4.526181169 Hartree
141	C6 Val(2p)	1.165564775	0.048106306 Hartree
142	C6 Ryd(3p)	0.006526034	0.631250517 Hartree
143	C6 Ryd(4p)	0.000566475	0.594544319 Hartree
144	C6 Ryd(5p)	0.000040682	2.912941887 Hartree
145	C6 Val(2p)	1.062115606	0.146751571 Hartree
146	C6 Ryd(3p)	0.005112096	0.801522541 Hartree
147	C6 Ryd(4p)	0.000458085	1.547400509 Hartree
148	C6 Ryd(5p)	0.000139060	3.489199668 Hartree
149	C6 Val(2p)	1.159989452	0.117850310 Hartree
150	C6 Ryd(3p)	0.005597192	1.532489225 Hartree
151	C6 Ryd(4p)	0.000770508	0.590833933 Hartree
152	C6 Ryd(5p)	0.000034202	3.787300958 Hartree
153	C6 Ryd(3d)	0.000185294	1.540824576 Hartree
154	C6 Ryd(4d)	0.000154871	3.336368575 Hartree
155	C6 Ryd(3d)	0.000277117	1.581952149 Hartree
156	C6 Ryd(4d)	0.000068091	3.237614528 Hartree
157	C6 Ryd(3d)	0.000774026	2.390595119 Hartree
158	C6 Ryd(4d)	0.000255918	3.974746627 Hartree
159	C6 Ryd(3d)	0.001378955	2.545701455 Hartree
160	C6 Ryd(4d)	0.000153014	3.723865452 Hartree
161	C6 Ryd(3d)	0.000706099	2.073442586 Hartree
162	C6 Ryd(4d)	0.000502057	3.930537212 Hartree
163	C7 Cor(1s)	1.999993437	-10.369985081 Hartree
164	C7 Val(2s)	0.928178405	0.094178190 Hartree
165	C7 Ryd(3s)	0.000994080	2.262091043 Hartree
166	C7 Ryd(4s)	0.000040689	9.984818538 Hartree
167	C7 Ryd(5s)	0.000005625	16.148802755 Hartree
168	C7 Val(2p)	1.042325152	0.055171629 Hartree
169	C7 Ryd(3p)	0.001944601	0.714105126 Hartree
170	C7 Ryd(4p)	0.000668790	0.440388967 Hartree
171	C7 Ryd(5p)	0.000030217	3.010772711 Hartree
172	C7 Val(2p)	1.136099971	0.124522888 Hartree
173	C7 Ryd(3p)	0.005688871	1.437064249 Hartree
174	C7 Ryd(4p)	0.000320463	0.594071001 Hartree
175	C7 Ryd(5p)	0.000057246	3.947983723 Hartree
176	C7 Val(2p)	1.099921237	0.141368967 Hartree
177	C7 Ryd(3p)	0.003958131	1.012918604 Hartree
178	C7 Ryd(4p)	0.000507037	1.613149478 Hartree
179	C7 Ryd(5p)	0.000121413	3.758748958 Hartree
180	C7 Ryd(3d)	0.000206074	1.520598139 Hartree
181	C7 Ryd(4d)	0.000138211	3.281256904 Hartree
182	C7 Ryd(3d)	0.000664594	1.523161414 Hartree
183	C7 Ryd(4d)	0.000077282	3.371296365 Hartree
184	C7 Ryd(3d)	0.000775787	2.502385648 Hartree
185	C7 Ryd(4d)	0.000543118	4.056893805 Hartree
186	C7 Ryd(3d)	0.001251689	2.023200521 Hartree
187	C7 Ryd(4d)	0.000099093	3.744462787 Hartree
188	C7 Ryd(3d)	0.001126116	2.443176156 Hartree
189	C7 Ryd(4d)	0.000311657	3.898395367 Hartree
190	H8 Val(1s)	0.820294752	0.218920325 Hartree
191	H8 Ryd(2s)	0.001133481	0.992714034 Hartree
192	H8 Ryd(3s)	0.000147685	2.571836042 Hartree
193	H8 Ryd(2p)	0.000118970	2.003314125 Hartree
194	H8 Ryd(2p)	0.000553624	2.668741265 Hartree
195	H8 Ryd(2p)	0.000174626	2.533971183 Hartree
196	H9 Val(1s)	0.815674371	0.223741583 Hartree
197	H9 Ryd(2s)	0.001658907	0.919371957 Hartree
198	H9 Ryd(3s)	0.000105698	2.572766361 Hartree
199	H9 Ryd(2p)	0.000171914	1.996832130 Hartree
200	H9 Ryd(2p)	0.000044438	2.443719782 Hartree
201	H9 Ryd(2p)	0.000730238	2.740379587 Hartree
202	H10 Val(1s)	0.820294752	0.218920325 Hartree
203	H10 Ryd(2s)	0.001133481	0.992714034 Hartree
204	H10 Ryd(3s)	0.000147685	2.571836042 Hartree
205	H10 Ryd(2p)	0.000118970	2.003314125 Hartree
206	H10 Ryd(2p)	0.000553624	2.668741265 Hartree
207	H10 Ryd(2p)	0.000174626	2.533971183 Hartree
208	C11 Cor(1s)	1.999993156	-10.373168589 Hartree
209	C11 Val(2s)	1.071295057	-0.014092819 Hartree
210	C11 Ryd(3s)	0.000537643	1.667507729 Hartree
211	C11 Ryd(4s)	0.000018476	1.908136513 Hartree
212	C11 Ryd(5s)	0.000005752	19.632154983 Hartree
213	C11 Val(2p)	1.209769158	0.049787748 Hartree
214	C11 Ryd(3p)	0.001072849	0.664645977 Hartree
215	C11 Ryd(4p)	0.000374068	0.632127835 Hartree
216	C11 Ryd(5p)	0.000014746	3.189252723 Hartree
217	C11 Val(2p)	1.116023361	0.075096273 Hartree
218	C11 Ryd(3p)	0.002211285	0.798104278 Hartree
219	C11 Ryd(4p)	0.000168686	1.600722509 Hartree
220	C11 Ryd(5p)	0.000050980	3.378899655 Hartree
221	C11 Val(2p)	1.172623953	0.064581048 Hartree
222	C11 Ryd(3p)	0.002727385	0.735542498 Hartree
223	C11 Ryd(4p)	0.000124206	1.148136754 Hartree
224	C11 Ryd(5p)	0.000028002	3.461621625 Hartree
225	C11 Ryd(3d)	0.000239245	1.648283698 Hartree
226	C11 Ryd(4d)	0.000013584	3.097557223 Hartree
227	C11 Ryd(3d)	0.001679393	1.706830210 Hartree
228	C11 Ryd(4d)	0.000058518	3.731531766 Hartree
229	C11 Ryd(3d)	0.001690436	1.894450771 Hartree
230	C11 Ryd(4d)	0.000069569	3.786158925 Hartree
231	C11 Ryd(3d)	0.001732868	1.865262427 Hartree
232	C11 Ryd(4d)	0.000067163	3.757981143 Hartree
233	C11 Ryd(3d)	0.000229221	1.838097277 Hartree
234	C11 Ryd(4d)	0.000082765	3.395868203 Hartree
235	H12 Val(1s)	0.794914125	0.220604810 Hartree
236	H12 Ryd(2s)	0.001853742	0.665408258 Hartree
237	H12 Ryd(3s)	0.000080822	2.549274764 Hartree
238	H12 Ryd(2p)	0.000301480	2.501975402 Hartree
239	H12 Ryd(2p)	0.000067086	2.159179766 Hartree
240	H12 Ryd(2p)	0.000210443	2.350208815 Hartree
241	H13 Val(1s)	0.794914125	0.220604810 Hartree
242	H13 Ryd(2s)	0.001853742	0.665408258 Hartree
243	H13 Ryd(3s)	0.000080822	2.549274764 Hartree
244	H13 Ryd(2p)	0.000301480	2.501975402 Hartree
245	H13 Ryd(2p)	0.000067086	2.159179766 Hartree
246	H13 Ryd(2p)	0.000210443	2.350208815 Hartree
247	H14 Val(1s)	0.824136125	0.198386942 Hartree
248	H14 Ryd(2s)	0.001005209	0.686139117 Hartree
249	H14 Ryd(3s)	0.000061590	2.494216857 Hartree
250	H14 Ryd(2p)	0.000023760	2.058892142 Hartree
251	H14 Ryd(2p)	0.000312114	2.511266960 Hartree
252	H14 Ryd(2p)	0.000201848	2.346077646 Hartree
253	O15 Cor(1s)	1.999997123	-19.368823194 Hartree
254	O15 Val(2s)	1.703422740	-0.531154591 Hartree
255	O15 Ryd(3s)	0.000319160	3.557541158 Hartree
256	O15 Ryd(4s)	0.000023189	1.428957648 Hartree
257	O15 Ryd(5s)	0.000000129	48.529552279 Hartree
258	O15 Val(2p)	1.635716678	-0.078668939 Hartree
259	O15 Ryd(3p)	0.004454216	0.650287084 Hartree
260	O15 Ryd(4p)	0.000024043	1.383348828 Hartree
261	O15 Ryd(5p)	0.000016384	5.309727266 Hartree
262	O15 Val(2p)	1.908545759	-0.110474494 Hartree
263	O15 Ryd(3p)	0.002770871	0.774305291 Hartree
264	O15 Ryd(4p)	0.000090683	1.524749912 Hartree
265	O15 Ryd(5p)	0.000001857	5.667667474 Hartree
266	O15 Val(2p)	1.547114544	-0.087480824 Hartree
267	O15 Ryd(3p)	0.001299067	0.888797471 Hartree
268	O15 Ryd(4p)	0.000212546	1.497992929 Hartree
269	O15 Ryd(5p)	0.000031627	6.078984540 Hartree
270	O15 Ryd(3d)	0.000015245	1.906938831 Hartree
271	O15 Ryd(4d)	0.000000158	7.012655508 Hartree
272	O15 Ryd(3d)	0.004042681	2.142712894 Hartree
273	O15 Ryd(4d)	0.000023673	7.227831918 Hartree
274	O15 Ryd(3d)	0.003916045	2.343440081 Hartree
275	O15 Ryd(4d)	0.000062057	7.387498436 Hartree
276	O15 Ryd(3d)	0.000014152	1.979566675 Hartree
277	O15 Ryd(4d)	0.000001387	7.075718997 Hartree
278	O15 Ryd(3d)	0.005401589	2.581005963 Hartree
279	O15 Ryd(4d)	0.000024832	7.316031690 Hartree
280	H16 Val(1s)	0.794914125	0.220604810 Hartree
281	H16 Ryd(2s)	0.001853742	0.665408258 Hartree
282	H16 Ryd(3s)	0.000080822	2.549274764 Hartree
283	H16 Ryd(2p)	0.000301480	2.501975402 Hartree
284	H16 Ryd(2p)	0.000067086	2.159179766 Hartree
285	H16 Ryd(2p)	0.000210443	2.350208815 Hartree
286	H17 Val(1s)	0.824136125	0.198386942 Hartree
287	H17 Ryd(2s)	0.001005209	0.686139118 Hartree
288	H17 Ryd(3s)	0.000061590	2.494216857 Hartree
289	H17 Ryd(2p)	0.000023760	2.058892142 Hartree
290	H17 Ryd(2p)	0.000312114	2.511266960 Hartree
291	H17 Ryd(2p)	0.000201848	2.346077646 Hartree
292	H18 Val(1s)	0.794914125	0.220604810 Hartree
293	H18 Ryd(2s)	0.001853742	0.665408258 Hartree
294	H18 Ryd(3s)	0.000080822	2.549274764 Hartree
295	H18 Ryd(2p)	0.000301480	2.501975402 Hartree
296	H18 Ryd(2p)	0.000067086	2.159179766 Hartree
297	H18 Ryd(2p)	0.000210443	2.350208815 Hartree

Natural Hybrid Orbitals

Display Range		- / 297
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993156	-10.373168589 Hartree
2	CR(1)C2 s(100.00%)	1.999993713	-10.357071364 Hartree
3	CR(1)C3 s(100.00%)	1.999993487	-10.400254724 Hartree
4	CR(1)C4 s(100.00%)	1.999993713	-10.357071364 Hartree
5	CR(1)C5 s(100.00%)	1.999993437	-10.369985081 Hartree
6	CR(1)C6 s(100.00%)	1.999993485	-10.357846123 Hartree
7	CR(1)C7 s(100.00%)	1.999993437	-10.369985081 Hartree
8	CR(1)C11 s(100.00%)	1.999993156	-10.373168589 Hartree
9	CR(1)O15 s(100.00%)	1.999997123	-19.368823194 Hartree
10	LP(1)C6 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.168728742	0.043521157 Hartree
11	LP(1)O15 s(60.72%)p0.65(39.23%)d0.00(0.05%)	1.980826700	-0.442918899 Hartree
12	LP(2)O15 s(0.00%)p1.00(99.80%)d0.00(0.20%)	1.912777173	-0.114060939 Hartree
13	BD(1)C1(C2) 1s(31.42%)p2.18(68.46%)d0.00(0.12%)	0.999973154	0.106530101 Hartree
14	BD(1)C2(C1) 2s(30.57%)p2.27(69.37%)d0.00(0.05%)	0.998475884	0.113275384 Hartree
15	BD(1)C1(H16) 1s(22.79%)p3.38(77.11%)d0.00(0.10%)	1.201137164	0.026300307 Hartree
16	BD(1)H16(C1) 16s(99.95%)p0.00(0.05%)	0.795356848	0.222312581 Hartree
17	BD(1)C1(H17) 1s(22.99%)p3.35(76.92%)d0.00(0.10%)	1.173131725	0.031192222 Hartree
18	BD(1)H17(C1) 17s(99.95%)p0.00(0.05%)	0.824573952	0.199163383 Hartree
19	BD(1)C1(H18) 1s(22.79%)p3.38(77.11%)d0.00(0.10%)	1.201137164	0.026300307 Hartree
20	BD(1)H18(C1) 18s(99.95%)p0.00(0.05%)	0.795356848	0.222312581 Hartree
21	BD(1)C2(C3) 2s(32.88%)p2.04(67.05%)d0.00(0.07%)	1.040786193	0.146008033 Hartree
22	BD(1)C3(C2) 3s(34.61%)p1.89(65.34%)d0.00(0.05%)	0.987279881	0.162346286 Hartree
23	BD(1)C2(C7) 2s(36.42%)p1.74(63.50%)d0.00(0.09%)	1.004750497	0.169653196 Hartree
24	BD(1)C7(C2) 7s(37.14%)p1.69(62.74%)d0.00(0.12%)	0.991264442	0.175236572 Hartree
25	BD(2)C2(C7) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.097971571	0.068779914 Hartree
26	BD(2)C7(C2) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.043623538	0.052768379 Hartree
27	BD(1)C3(C4) 3s(34.61%)p1.89(65.34%)d0.00(0.05%)	0.987279881	0.162346286 Hartree
28	BD(1)C4(C3) 4s(32.88%)p2.04(67.05%)d0.00(0.07%)	1.040786193	0.146008033 Hartree
29	BD(1)C3(O15) 3s(30.56%)p2.27(69.34%)d0.00(0.10%)	0.726526191	0.264312833 Hartree
30	BD(1)O15(C3) 15s(39.25%)p1.54(60.41%)d0.01(0.34%)	1.276016338	-0.170623506 Hartree
31	BD(2)C3(O15) 3s(0.00%)p1.00(99.71%)d0.00(0.29%)	0.871834194	0.104315148 Hartree
32	BD(2)O15(C3) 15s(0.00%)p1.00(99.74%)d0.00(0.26%)	1.639445435	-0.080501138 Hartree
33	BD(1)C4(C5) 4s(36.42%)p1.74(63.50%)d0.00(0.09%)	1.004750497	0.169653196 Hartree
34	BD(1)C5(C4) 5s(37.14%)p1.69(62.74%)d0.00(0.12%)	0.991264442	0.175236572 Hartree
35	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.097971571	0.068779914 Hartree
36	BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.043623538	0.052768379 Hartree
37	BD(1)C4(C11) 4s(30.57%)p2.27(69.37%)d0.00(0.05%)	0.998475884	0.113275384 Hartree
38	BD(1)C11(C4) 11s(31.42%)p2.18(68.46%)d0.00(0.12%)	0.999973154	0.106530101 Hartree
39	BD(1)C5(C6) 5s(36.22%)p1.76(63.67%)d0.00(0.11%)	1.001684547	0.154259632 Hartree
40	BD(1)C6(C5) 6s(35.90%)p1.78(63.98%)d0.00(0.12%)	0.988920920	0.162274556 Hartree
41	BD(1)C5(H10) 5s(26.48%)p2.78(73.48%)d0.00(0.04%)	1.177760706	0.049554278 Hartree
42	BD(1)H10(C5) 10s(99.94%)p0.00(0.06%)	0.820836636	0.220867919 Hartree
43	BD(1)C6(C7) 6s(35.90%)p1.78(63.98%)d0.00(0.12%)	0.988920920	0.162274556 Hartree
44	BD(1)C7(C6) 7s(36.22%)p1.76(63.67%)d0.00(0.11%)	1.001684547	0.154259632 Hartree
45	BD(1)C6(H9) 6s(28.02%)p2.57(71.94%)d0.00(0.03%)	1.180910907	0.050074325 Hartree
46	BD(1)H9(C6) 9s(99.93%)p0.00(0.07%)	0.816251102	0.224971470 Hartree
47	BD(1)C7(H8) 7s(26.48%)p2.78(73.48%)d0.00(0.04%)	1.177760706	0.049554278 Hartree
48	BD(1)H8(C7) 8s(99.94%)p0.00(0.06%)	0.820836636	0.220867919 Hartree
49	BD(1)C11(H12) 11s(22.79%)p3.38(77.11%)d0.00(0.10%)	1.201137164	0.026300307 Hartree
50	BD(1)H12(C11) 12s(99.95%)p0.00(0.05%)	0.795356848	0.222312581 Hartree
51	BD(1)C11(H13) 11s(22.79%)p3.38(77.11%)d0.00(0.10%)	1.201137164	0.026300307 Hartree
52	BD(1)H13(C11) 13s(99.95%)p0.00(0.05%)	0.795356848	0.222312581 Hartree
53	BD(1)C11(H14) 11s(22.99%)p3.35(76.92%)d0.00(0.10%)	1.173131725	0.031192222 Hartree
54	BD(1)H14(C11) 14s(99.95%)p0.00(0.05%)	0.824573952	0.199163383 Hartree
55	RY(1)C1 s(0.08%)p99.99(96.67%)d41.44(3.25%)	0.004071610	0.878642246 Hartree
56	RY(2)C1 s(0.00%)p1.00(83.11%)d0.20(16.89%)	0.001558720	0.753313528 Hartree
57	RY(3)C1 s(33.12%)p1.73(57.20%)d0.29(9.68%)	0.000868777	1.372311180 Hartree
58	RY(4)C1 s(25.06%)p1.24(31.01%)d1.75(43.93%)	0.000369423	1.973087633 Hartree
59	RY(5)C1 s(5.35%)p2.67(14.25%)d15.03(80.40%)	0.000207717	1.658404410 Hartree
60	RY(6)C1 s(0.00%)p1.00(32.69%)d2.06(67.31%)	0.000178560	1.024318477 Hartree
61	RY(7)C1 s(5.48%)p5.07(27.77%)d12.19(66.75%)	0.000142159	2.097063428 Hartree
62	RY(8)C1 s(0.00%)p1.00(57.96%)d0.73(42.04%)	0.000040941	1.171368374 Hartree
63	RY(9)C1 s(29.55%)p1.02(30.21%)d1.36(40.24%)	0.000039203	1.756215980 Hartree
64	RY(10)C1 s(0.00%)p1.00(22.20%)d3.50(77.80%)	0.000021090	1.197030752 Hartree
65	RY(11)C1 s(4.71%)p17.16(80.81%)d3.07(14.48%)	0.000014335	2.001157044 Hartree
66	RY(12)C1 s(24.45%)p1.45(35.42%)d1.64(40.13%)	0.000007148	6.054179630 Hartree
67	RY(13)C1 s(21.62%)p1.33(28.82%)d2.29(49.56%)	0.000004674	2.375672742 Hartree
68	RY(14)C1 s(52.47%)p0.53(27.80%)d0.38(19.73%)	0.000002390	7.877835274 Hartree
69	RY(15)C1 s(1.43%)p25.32(36.24%)d43.54(62.33%)	0.000000010	3.369741523 Hartree
70	RY(16)C1 s(26.86%)p2.22(59.56%)d0.51(13.58%)	0.000000886	5.769428871 Hartree
71	RY(17)C1 s(0.00%)p1.00(44.37%)d1.25(55.63%)	0.000000000	3.373961302 Hartree
72	RY(18)C1 s(0.00%)p1.00(39.66%)d1.52(60.34%)	0.000000000	3.428121381 Hartree
73	RY(19)C1 s(0.00%)p1.00(20.15%)d3.96(79.85%)	0.000000082	3.719563828 Hartree
74	RY(20)C1 s(34.06%)p0.34(11.72%)d1.59(54.22%)	0.000000285	4.752621084 Hartree
75	RY(21)C1 s(25.26%)p1.87(47.29%)d1.09(27.45%)	0.000001105	3.639116625 Hartree
76	RY(22)C1 s(10.52%)p1.47(15.49%)d7.03(73.99%)	0.000000046	5.280768534 Hartree
77	RY(1)C2 s(3.09%)p27.48(84.85%)d3.91(12.06%)	0.005418310	1.574473843 Hartree
78	RY(2)C2 s(0.00%)p1.00(98.82%)d0.01(1.18%)	0.004365840	0.685135697 Hartree
79	RY(3)C2 s(2.70%)p33.60(90.61%)d2.48(6.69%)	0.003380559	1.381222298 Hartree
80	RY(4)C2 s(66.07%)p0.16(10.36%)d0.36(23.57%)	0.000882094	2.770813688 Hartree
81	RY(5)C2 s(18.39%)p1.82(33.41%)d2.62(48.20%)	0.000509492	2.043040785 Hartree
82	RY(6)C2 s(0.00%)p1.00(2.05%)d47.80(97.95%)	0.000431262	2.509216552 Hartree
83	RY(7)C2 s(12.64%)p2.87(36.26%)d4.04(51.10%)	0.000293016	3.914390972 Hartree
84	RY(8)C2 s(0.00%)p1.00(33.85%)d1.95(66.15%)	0.000226053	2.512845443 Hartree
85	RY(9)C2 s(14.03%)p2.43(34.17%)d3.69(51.80%)	0.000179576	4.838452950 Hartree
86	RY(10)C2 s(0.00%)p1.00(12.06%)d7.29(87.94%)	0.000153671	1.400786040 Hartree
87	RY(11)C2 s(7.05%)p8.33(58.68%)d4.86(34.28%)	0.000111228	3.001937157 Hartree
88	RY(12)C2 s(50.99%)p0.68(34.77%)d0.28(14.24%)	0.000099336	5.533395047 Hartree
89	RY(13)C2 s(15.28%)p5.07(77.52%)d0.47(7.20%)	0.000076547	3.071185872 Hartree
90	RY(14)C2 s(0.87%)p25.04(21.88%)d88.39(77.24%)	0.000039086	2.422690666 Hartree
91	RY(15)C2 s(75.62%)p0.12(9.18%)d0.20(15.20%)	0.000006553	5.678441084 Hartree
92	RY(16)C2 s(2.87%)p4.04(11.57%)d29.86(85.56%)	0.000006918	3.309112403 Hartree
93	RY(17)C2 s(17.59%)p2.25(39.52%)d2.44(42.90%)	0.000004017	3.177053471 Hartree
94	RY(18)C2 s(2.61%)p21.42(56.00%)d15.83(41.38%)	0.000001554	3.617467786 Hartree
95	RY(19)C2 s(0.00%)p1.00(9.88%)d9.12(90.12%)	0.000000000	2.803183960 Hartree
96	RY(20)C2 s(10.32%)p0.13(1.30%)d8.56(88.37%)	0.000000655	4.852959301 Hartree
97	RY(21)C2 s(0.00%)p1.00(51.44%)d0.94(48.56%)	0.000001042	1.809673690 Hartree
98	RY(22)C2 s(0.00%)p1.00(91.94%)d0.09(8.06%)	0.000000000	2.840326396 Hartree
99	RY(1)C3 s(10.44%)p8.52(88.90%)d0.06(0.66%)	0.013945950	1.261672277 Hartree
100	RY(2)C3 s(0.00%)p1.00(11.09%)d8.02(88.91%)	0.006212499	1.833067733 Hartree
101	RY(3)C3 s(0.00%)p1.00(82.63%)d0.21(17.37%)	0.005115857	1.569147677 Hartree
102	RY(4)C3 s(0.00%)p1.00(23.98%)d3.17(76.02%)	0.002013671	2.806841556 Hartree
103	RY(5)C3 s(20.84%)p0.88(18.38%)d2.92(60.78%)	0.001066235	2.566260480 Hartree
104	RY(6)C3 s(47.87%)p0.11(5.40%)d0.98(46.74%)	0.000600370	5.170335992 Hartree
105	RY(7)C3 s(0.00%)p1.00(58.65%)d0.71(41.35%)	0.000403319	3.496920300 Hartree
106	RY(8)C3 s(15.27%)p0.57(8.64%)d4.98(76.10%)	0.000262650	4.290104880 Hartree
107	RY(9)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000256241	2.659328685 Hartree
108	RY(10)C3 s(0.00%)p1.00(88.75%)d0.13(11.25%)	0.000156734	1.054570685 Hartree
109	RY(11)C3 s(0.00%)p1.00(66.30%)d0.51(33.70%)	0.000089039	3.528611203 Hartree
110	RY(12)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000056026	2.371010570 Hartree
111	RY(13)C3 s(29.62%)p1.83(54.27%)d0.54(16.12%)	0.000047438	3.357441202 Hartree
112	RY(14)C3 s(4.09%)p18.30(74.82%)d5.16(21.09%)	0.000015524	2.842059278 Hartree
113	RY(15)C3 s(37.67%)p0.43(16.01%)d1.23(46.33%)	0.000012176	4.109896941 Hartree
114	RY(16)C3 s(0.00%)p1.00(54.26%)d0.84(45.74%)	0.000007079	2.751769528 Hartree
115	RY(17)C3 s(80.20%)p0.11(8.46%)d0.14(11.33%)	0.000003146	2.473832710 Hartree
116	RY(18)C3 s(0.00%)p1.00(68.51%)d0.46(31.49%)	0.000002554	2.090704170 Hartree
117	RY(19)C3 s(0.00%)p1.00(88.50%)d0.13(11.50%)	0.000000000	2.206659856 Hartree
118	RY(20)C3 s(2.12%)p0.23(0.49%)d45.95(97.39%)	0.000000348	4.005936126 Hartree
119	RY(21)C3 s(0.00%)p1.00(57.69%)d0.73(42.31%)	0.000000000	1.608434448 Hartree
120	RY(22)C3 s(52.13%)p0.47(24.55%)d0.45(23.33%)	0.000000539	4.547218830 Hartree
121	RY(1)C4 s(3.09%)p27.48(84.85%)d3.91(12.06%)	0.005418310	1.574473839 Hartree
122	RY(2)C4 s(0.00%)p1.00(98.82%)d0.01(1.18%)	0.004365840	0.685135697 Hartree
123	RY(3)C4 s(2.70%)p33.60(90.61%)d2.48(6.69%)	0.003380559	1.381222280 Hartree
124	RY(4)C4 s(66.07%)p0.16(10.36%)d0.36(23.57%)	0.000882094	2.770813656 Hartree
125	RY(5)C4 s(18.39%)p1.82(33.41%)d2.62(48.20%)	0.000509492	2.043040864 Hartree
126	RY(6)C4 s(0.00%)p1.00(2.05%)d47.80(97.95%)	0.000431262	2.509216552 Hartree
127	RY(7)C4 s(12.64%)p2.87(36.26%)d4.04(51.10%)	0.000293016	3.914390542 Hartree
128	RY(8)C4 s(0.00%)p1.00(33.85%)d1.95(66.15%)	0.000226053	2.512845444 Hartree
129	RY(9)C4 s(14.03%)p2.43(34.17%)d3.69(51.80%)	0.000179576	4.838451775 Hartree
130	RY(10)C4 s(0.00%)p1.00(12.06%)d7.29(87.94%)	0.000153671	1.400786039 Hartree
131	RY(11)C4 s(7.05%)p8.33(58.68%)d4.86(34.28%)	0.000111228	3.001937209 Hartree
132	RY(12)C4 s(50.99%)p0.68(34.77%)d0.28(14.24%)	0.000099336	5.533395931 Hartree
133	RY(13)C4 s(15.28%)p5.07(77.52%)d0.47(7.20%)	0.000076547	3.071185752 Hartree
134	RY(14)C4 s(0.87%)p25.04(21.88%)d88.39(77.24%)	0.000039086	2.422691186 Hartree
135	RY(15)C4 s(75.62%)p0.12(9.18%)d0.20(15.20%)	0.000006552	5.678309871 Hartree
136	RY(16)C4 s(2.87%)p4.04(11.57%)d29.86(85.56%)	0.000006918	3.309153559 Hartree
137	RY(17)C4 s(17.59%)p2.25(39.52%)d2.44(42.89%)	0.000004017	3.177105139 Hartree
138	RY(18)C4 s(2.61%)p21.42(56.00%)d15.83(41.38%)	0.000001554	3.617465655 Hartree
139	RY(19)C4 s(0.00%)p1.00(9.88%)d9.12(90.12%)	0.000000000	2.803183959 Hartree
140	RY(20)C4 s(10.32%)p0.13(1.30%)d8.56(88.37%)	0.000000656	4.853000674 Hartree
141	RY(21)C4 s(0.00%)p1.00(51.44%)d0.94(48.56%)	0.000001042	1.809673678 Hartree
142	RY(22)C4 s(0.00%)p1.00(91.94%)d0.09(8.06%)	0.000000000	2.840326409 Hartree
143	RY(1)C5 s(1.04%)p84.66(87.97%)d10.58(10.99%)	0.006014617	1.584421753 Hartree
144	RY(2)C5 s(3.75%)p24.19(90.78%)d1.46(5.47%)	0.001919748	1.251179754 Hartree
145	RY(3)C5 s(0.00%)p1.00(79.97%)d0.25(20.03%)	0.001306692	0.619541042 Hartree
146	RY(4)C5 s(0.00%)p1.00(28.31%)d2.53(71.69%)	0.001050942	1.992399241 Hartree
147	RY(5)C5 s(26.87%)p0.63(16.84%)d2.09(56.29%)	0.000476235	2.737759004 Hartree
148	RY(6)C5 s(27.27%)p1.23(33.62%)d1.43(39.12%)	0.000320527	3.809615142 Hartree
149	RY(7)C5 s(21.44%)p1.33(28.49%)d2.34(50.07%)	0.000195645	2.372318470 Hartree
150	RY(8)C5 s(2.49%)p35.63(88.66%)d3.56(8.85%)	0.000156675	1.806056018 Hartree
151	RY(9)C5 s(0.35%)p45.54(16.04%)d99.99(83.60%)	0.000122396	2.357242825 Hartree
152	RY(10)C5 s(0.00%)p1.00(16.12%)d5.20(83.88%)	0.000056199	1.394713974 Hartree
153	RY(11)C5 s(8.01%)p7.17(57.41%)d4.32(34.58%)	0.000049357	1.528765754 Hartree
154	RY(12)C5 s(76.82%)p0.24(18.24%)d0.06(4.94%)	0.000018789	9.371318889 Hartree
155	RY(13)C5 s(0.00%)p1.00(32.50%)d2.08(67.50%)	0.000016703	2.095878812 Hartree
156	RY(14)C5 s(14.31%)p0.86(12.28%)d5.13(73.41%)	0.000006483	3.006344067 Hartree
157	RY(15)C5 s(7.78%)p10.05(78.26%)d1.79(13.96%)	0.000007471	4.076230454 Hartree
158	RY(16)C5 s(21.92%)p1.22(26.78%)d2.34(51.30%)	0.000001873	4.750862252 Hartree
159	RY(17)C5 s(0.00%)p1.00(46.35%)d1.16(53.65%)	0.000000847	1.267772405 Hartree
160	RY(18)C5 s(0.00%)p1.00(1.25%)d79.03(98.75%)	0.000000000	3.445029706 Hartree
161	RY(19)C5 s(36.54%)p0.15(5.50%)d1.59(57.96%)	0.000000365	8.496161552 Hartree
162	RY(20)C5 s(0.00%)p1.00(95.55%)d0.05(4.45%)	0.000000000	3.048647694 Hartree
163	RY(21)C5 s(6.23%)p4.93(30.71%)d10.13(63.06%)	0.000000216	4.163180396 Hartree
164	RY(22)C5 s(45.36%)p0.19(8.52%)d1.02(46.12%)	0.000000536	8.097725397 Hartree
165	RY(1)C6 s(0.50%)p99.99(89.32%)d20.19(10.18%)	0.005947542	1.554059026 Hartree
166	RY(2)C6 s(0.00%)p1.00(93.88%)d0.07(6.12%)	0.004308291	0.518612794 Hartree
167	RY(3)C6 s(0.00%)p1.00(99.28%)d0.01(0.72%)	0.001670292	1.526864647 Hartree
168	RY(4)C6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000339839	3.077189761 Hartree
169	RY(5)C6 s(0.00%)p1.00(42.96%)d1.33(57.04%)	0.000255369	2.576301562 Hartree
170	RY(6)C6 s(42.13%)p0.25(10.45%)d1.13(47.41%)	0.000241731	3.226891292 Hartree
171	RY(7)C6 s(0.00%)p1.00(75.65%)d0.32(24.35%)	0.000136720	2.311756052 Hartree
172	RY(8)C6 s(37.67%)p0.19(7.23%)d1.46(55.11%)	0.000121542	3.097318748 Hartree
173	RY(9)C6 s(12.83%)p1.10(14.07%)d5.70(73.10%)	0.000046608	1.479913586 Hartree
174	RY(10)C6 s(0.00%)p1.00(77.06%)d0.30(22.94%)	0.000031978	2.851950635 Hartree
175	RY(11)C6 s(24.27%)p2.53(61.50%)d0.59(14.23%)	0.000020442	5.138499809 Hartree
176	RY(12)C6 s(0.00%)p1.00(5.12%)d18.52(94.88%)	0.000008706	2.919030677 Hartree
177	RY(13)C6 s(46.03%)p0.52(24.04%)d0.65(29.92%)	0.000007702	10.437601910 Hartree
178	RY(14)C6 s(0.00%)p1.00(57.24%)d0.75(42.76%)	0.000006028	0.991297649 Hartree
179	RY(15)C6 s(50.20%)p0.24(12.30%)d0.75(37.50%)	0.000002639	4.152569428 Hartree
180	RY(16)C6 s(58.34%)p0.10(6.05%)d0.61(35.61%)	0.000000068	6.020243560 Hartree
181	RY(17)C6 s(18.79%)p2.31(43.33%)d2.02(37.89%)	0.000000156	2.977755108 Hartree
182	RY(18)C6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000327	1.800003390 Hartree
183	RY(19)C6 s(9.41%)p3.37(31.74%)d6.26(58.85%)	0.000001190	3.796036511 Hartree
184	RY(20)C6 s(0.00%)p1.00(43.62%)d1.29(56.38%)	0.000000113	1.280775790 Hartree
185	RY(21)C6 s(0.00%)p1.00(7.43%)d12.46(92.57%)	0.000000000	3.103854201 Hartree
186	RY(22)C6 s(0.00%)p1.00(97.84%)d0.02(2.16%)	0.000000000	3.068348116 Hartree
187	RY(1)C7 s(1.04%)p84.66(87.97%)d10.58(10.99%)	0.006014617	1.584421750 Hartree
188	RY(2)C7 s(3.75%)p24.19(90.78%)d1.46(5.47%)	0.001919748	1.251179754 Hartree
189	RY(3)C7 s(0.00%)p1.00(79.97%)d0.25(20.03%)	0.001306692	0.619541042 Hartree
190	RY(4)C7 s(0.00%)p1.00(28.31%)d2.53(71.69%)	0.001050942	1.992399241 Hartree
191	RY(5)C7 s(26.87%)p0.63(16.84%)d2.09(56.29%)	0.000476235	2.737758985 Hartree
192	RY(6)C7 s(27.27%)p1.23(33.62%)d1.43(39.12%)	0.000320527	3.809615430 Hartree
193	RY(7)C7 s(21.44%)p1.33(28.49%)d2.34(50.07%)	0.000195645	2.372318279 Hartree
194	RY(8)C7 s(2.49%)p35.63(88.66%)d3.56(8.85%)	0.000156675	1.806055597 Hartree
195	RY(9)C7 s(0.35%)p45.54(16.04%)d99.99(83.60%)	0.000122396	2.357242421 Hartree
196	RY(10)C7 s(0.00%)p1.00(16.12%)d5.20(83.88%)	0.000056199	1.394713973 Hartree
197	RY(11)C7 s(8.01%)p7.17(57.41%)d4.32(34.58%)	0.000049357	1.528765900 Hartree
198	RY(12)C7 s(76.82%)p0.24(18.24%)d0.06(4.94%)	0.000018789	9.371283325 Hartree
199	RY(13)C7 s(0.00%)p1.00(32.50%)d2.08(67.50%)	0.000016703	2.095878811 Hartree
200	RY(14)C7 s(14.31%)p0.86(12.28%)d5.13(73.41%)	0.000006483	3.006332287 Hartree
201	RY(15)C7 s(7.79%)p10.05(78.26%)d1.79(13.96%)	0.000007471	4.076241222 Hartree
202	RY(16)C7 s(21.92%)p1.22(26.78%)d2.34(51.30%)	0.000001873	4.751009924 Hartree
203	RY(17)C7 s(0.00%)p1.00(46.35%)d1.16(53.65%)	0.000000847	1.267772408 Hartree
204	RY(18)C7 s(0.00%)p1.00(1.25%)d79.03(98.75%)	0.000000000	3.445029706 Hartree
205	RY(19)C7 s(36.53%)p0.15(5.50%)d1.59(57.97%)	0.000000365	8.495106581 Hartree
206	RY(20)C7 s(0.00%)p1.00(95.55%)d0.05(4.45%)	0.000000000	3.048647692 Hartree
207	RY(21)C7 s(6.23%)p4.93(30.71%)d10.12(63.06%)	0.000000216	4.163376821 Hartree
208	RY(22)C7 s(45.37%)p0.19(8.52%)d1.02(46.11%)	0.000000536	8.098473915 Hartree
209	RY(1)H8 s(97.38%)p0.03(2.62%)	0.001163946	1.057330508 Hartree
210	RY(2)H8 s(60.45%)p0.65(39.55%)	0.000230411	2.897517517 Hartree
211	RY(3)H8 s(0.00%)p1.00(100.00%)	0.000118970	2.003314125 Hartree
212	RY(4)H8 s(4.52%)p21.11(95.48%)	0.000047320	2.430668141 Hartree
213	RY(5)H8 s(37.71%)p1.65(62.29%)	0.000025854	2.379798764 Hartree
214	RY(1)H9 s(96.19%)p0.04(3.81%)	0.001721061	1.038558130 Hartree
215	RY(2)H9 s(57.33%)p0.74(42.67%)	0.000173688	2.811160211 Hartree
216	RY(3)H9 s(0.00%)p1.00(100.00%)	0.000171914	1.996832130 Hartree
217	RY(4)H9 s(0.00%)p1.00(100.00%)	0.000044438	2.443719782 Hartree
218	RY(5)H9 s(46.54%)p1.15(53.46%)	0.000023363	2.381569676 Hartree
219	RY(1)H10 s(97.38%)p0.03(2.62%)	0.001163946	1.057330508 Hartree
220	RY(2)H10 s(60.45%)p0.65(39.55%)	0.000230411	2.897517517 Hartree
221	RY(3)H10 s(0.00%)p1.00(100.00%)	0.000118970	2.003314125 Hartree
222	RY(4)H10 s(4.52%)p21.11(95.48%)	0.000047320	2.430668141 Hartree
223	RY(5)H10 s(37.71%)p1.65(62.29%)	0.000025854	2.379798764 Hartree
224	RY(1)C11 s(0.08%)p99.99(96.67%)d41.44(3.25%)	0.004071610	0.878642246 Hartree
225	RY(2)C11 s(0.00%)p1.00(83.11%)d0.20(16.89%)	0.001558720	0.753313528 Hartree
226	RY(3)C11 s(33.12%)p1.73(57.20%)d0.29(9.68%)	0.000868777	1.372311167 Hartree
227	RY(4)C11 s(25.06%)p1.24(31.01%)d1.75(43.93%)	0.000369423	1.973087558 Hartree
228	RY(5)C11 s(5.35%)p2.67(14.25%)d15.03(80.40%)	0.000207717	1.658404457 Hartree
229	RY(6)C11 s(0.00%)p1.00(32.69%)d2.06(67.31%)	0.000178560	1.024318477 Hartree
230	RY(7)C11 s(5.48%)p5.07(27.77%)d12.19(66.75%)	0.000142159	2.097063297 Hartree
231	RY(8)C11 s(0.00%)p1.00(57.96%)d0.73(42.04%)	0.000040941	1.171368374 Hartree
232	RY(9)C11 s(29.55%)p1.02(30.21%)d1.36(40.24%)	0.000039203	1.756215611 Hartree
233	RY(10)C11 s(0.00%)p1.00(22.20%)d3.50(77.80%)	0.000021090	1.197030752 Hartree
234	RY(11)C11 s(4.71%)p17.16(80.81%)d3.07(14.48%)	0.000014335	2.001158095 Hartree
235	RY(12)C11 s(24.45%)p1.45(35.42%)d1.64(40.13%)	0.000007148	6.054173328 Hartree
236	RY(13)C11 s(21.63%)p1.33(28.82%)d2.29(49.56%)	0.000004674	2.375576708 Hartree
237	RY(14)C11 s(52.47%)p0.53(27.80%)d0.38(19.73%)	0.000002390	7.877270726 Hartree
238	RY(15)C11 s(1.43%)p25.33(36.24%)d43.57(62.33%)	0.000000010	3.369675968 Hartree
239	RY(16)C11 s(26.86%)p2.22(59.56%)d0.51(13.58%)	0.000000886	5.771312824 Hartree
240	RY(17)C11 s(0.00%)p1.00(44.37%)d1.25(55.63%)	0.000000000	3.373961254 Hartree
241	RY(18)C11 s(0.00%)p1.00(39.66%)d1.52(60.34%)	0.000000000	3.428121437 Hartree
242	RY(19)C11 s(0.00%)p1.00(20.15%)d3.96(79.85%)	0.000000082	3.719563821 Hartree
243	RY(20)C11 s(34.06%)p0.34(11.72%)d1.59(54.22%)	0.000000285	4.752905512 Hartree
244	RY(21)C11 s(25.26%)p1.87(47.29%)d1.09(27.45%)	0.000001106	3.637870613 Hartree
245	RY(22)C11 s(10.52%)p1.47(15.49%)d7.03(73.99%)	0.000000046	5.280578284 Hartree
246	RY(1)H12 s(99.38%)p0.01(0.62%)	0.001875105	0.669001231 Hartree
247	RY(2)H12 s(73.87%)p0.35(26.13%)	0.000097873	2.497964924 Hartree
248	RY(3)H12 s(11.74%)p7.52(88.26%)	0.000051575	2.190490002 Hartree
249	RY(4)H12 s(2.64%)p36.94(97.36%)	0.000031305	2.709593122 Hartree
250	RY(5)H12 s(12.43%)p7.05(87.57%)	0.000014991	2.157289957 Hartree
251	RY(1)H13 s(99.38%)p0.01(0.62%)	0.001875105	0.669001231 Hartree
252	RY(2)H13 s(73.87%)p0.35(26.13%)	0.000097873	2.497964924 Hartree
253	RY(3)H13 s(11.74%)p7.52(88.26%)	0.000051575	2.190490002 Hartree
254	RY(4)H13 s(2.64%)p36.94(97.36%)	0.000031305	2.709593122 Hartree
255	RY(5)H13 s(12.43%)p7.05(87.57%)	0.000014991	2.157289957 Hartree
256	RY(1)H14 s(97.65%)p0.02(2.35%)	0.001028904	0.728863371 Hartree
257	RY(2)H14 s(84.16%)p0.19(15.84%)	0.000071409	2.622878834 Hartree
258	RY(3)H14 s(2.40%)p40.70(97.60%)	0.000032057	2.365028771 Hartree
259	RY(4)H14 s(0.00%)p1.00(100.00%)	0.000023760	2.058892142 Hartree
260	RY(5)H14 s(15.85%)p5.31(84.15%)	0.000010564	2.320153164 Hartree
261	RY(1)O15 s(0.00%)p1.00(98.93%)d0.01(1.07%)	0.004825847	0.652500405 Hartree
262	RY(2)O15 s(0.00%)p1.00(98.53%)d0.01(1.47%)	0.002500349	0.963595130 Hartree
263	RY(3)O15 s(25.91%)p2.80(72.51%)d0.06(1.58%)	0.000832946	1.003671694 Hartree
264	RY(4)O15 s(48.99%)p1.00(49.22%)d0.04(1.79%)	0.000107601	3.097227233 Hartree
265	RY(5)O15 s(0.00%)p1.00(5.33%)d17.75(94.67%)	0.000082543	2.983822573 Hartree
266	RY(6)O15 s(33.27%)p1.91(63.64%)d0.09(3.10%)	0.000059175	1.968946692 Hartree
267	RY(7)O15 s(0.00%)p1.00(91.44%)d0.09(8.56%)	0.000024111	1.629182729 Hartree
268	RY(8)O15 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000015386	1.863535400 Hartree
269	RY(9)O15 s(1.48%)p9.00(13.31%)d57.62(85.22%)	0.000013868	2.513193439 Hartree
270	RY(10)O15 s(0.00%)p1.00(40.10%)d1.49(59.90%)	0.000005289	2.103797295 Hartree
271	RY(11)O15 s(37.15%)p0.12(4.45%)d1.57(58.41%)	0.000006075	1.957370192 Hartree
272	RY(12)O15 s(0.00%)p1.00(66.37%)d0.51(33.63%)	0.000001103	2.513524192 Hartree
273	RY(13)O15 s(8.44%)p8.90(75.14%)d1.94(16.42%)	0.000001742	5.196304462 Hartree
274	RY(14)O15 s(0.00%)p1.00(26.96%)d2.71(73.04%)	0.000002186	6.348633461 Hartree
275	RY(15)O15 s(0.00%)p1.00(93.93%)d0.06(6.07%)	0.000000000	4.347391126 Hartree
276	RY(16)O15 s(28.15%)p0.33(9.29%)d2.22(62.56%)	0.000000071	16.340227090 Hartree
277	RY(17)O15 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000017	7.056058939 Hartree
278	RY(18)O15 s(0.00%)p1.00(0.93%)d99.99(99.07%)	0.000000000	7.098527171 Hartree
279	RY(19)O15 s(35.72%)p0.26(9.24%)d1.54(55.04%)	0.000000272	4.324087205 Hartree
280	RY(20)O15 s(0.00%)p1.00(77.94%)d0.28(22.06%)	0.000000909	5.776013746 Hartree
281	RY(21)O15 s(44.56%)p0.03(1.35%)d1.21(54.09%)	0.000000157	23.132819942 Hartree
282	RY(22)O15 s(36.38%)p0.06(2.21%)d1.69(61.41%)	0.000000017	21.395208392 Hartree
283	RY(1)H16 s(99.38%)p0.01(0.62%)	0.001875105	0.669001231 Hartree
284	RY(2)H16 s(73.87%)p0.35(26.13%)	0.000097873	2.497964923 Hartree
285	RY(3)H16 s(11.74%)p7.52(88.26%)	0.000051575	2.190490002 Hartree
286	RY(4)H16 s(2.64%)p36.94(97.36%)	0.000031305	2.709593123 Hartree
287	RY(5)H16 s(12.43%)p7.05(87.57%)	0.000014991	2.157289957 Hartree
288	RY(1)H17 s(97.65%)p0.02(2.35%)	0.001028904	0.728863372 Hartree
289	RY(2)H17 s(84.16%)p0.19(15.84%)	0.000071409	2.622878834 Hartree
290	RY(3)H17 s(2.40%)p40.70(97.60%)	0.000032057	2.365028771 Hartree
291	RY(4)H17 s(0.00%)p1.00(100.00%)	0.000023760	2.058892142 Hartree
292	RY(5)H17 s(15.85%)p5.31(84.15%)	0.000010564	2.320153164 Hartree
293	RY(1)H18 s(99.38%)p0.01(0.62%)	0.001875105	0.669001231 Hartree
294	RY(2)H18 s(73.87%)p0.35(26.13%)	0.000097873	2.497964923 Hartree
295	RY(3)H18 s(11.74%)p7.52(88.26%)	0.000051575	2.190490002 Hartree
296	RY(4)H18 s(2.64%)p36.94(97.36%)	0.000031305	2.709593123 Hartree
297	RY(5)H18 s(12.43%)p7.05(87.57%)	0.000014991	2.157289957 Hartree

Natural Bond Orbitals

Display Range		- / 297
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999993156	-10.373168589 Hartree
2	CR(1)C2	2	1.999993713	-10.357071364 Hartree
3	CR(1)C3	3	1.999993487	-10.400254724 Hartree
4	CR(1)C4	4	1.999993713	-10.357071364 Hartree
5	CR(1)C5	5	1.999993437	-10.369985081 Hartree
6	CR(1)C6	6	1.999993485	-10.357846123 Hartree
7	CR(1)C7	7	1.999993437	-10.369985081 Hartree
8	CR(1)C11	8	1.999993156	-10.373168589 Hartree
9	CR(1)O15	9	1.999997123	-19.368823194 Hartree
10	LP(1)C6	10	1.168728742	0.043521157 Hartree
11	LP(1)O15	11	1.980826700	-0.442918899 Hartree
12	LP(2)O15	12	1.912777173	-0.114060939 Hartree
13	BD(1)C1-C2	13, 14	1.981686917	-0.437707048 Hartree
14	BD(1)C1-H16	15, 16	1.982512383	-0.372848961 Hartree
15	BD(1)C1-H17	17, 18	1.991205485	-0.384599381 Hartree
16	BD(1)C1-H18	19, 20	1.982512383	-0.372848961 Hartree
17	BD(1)C2-C3	21, 22	1.971365260	-0.456303128 Hartree
18	BD(1)C2-C7	23, 24	1.974894267	-0.491633910 Hartree
19	BD(2)C2-C7	25, 26	1.768692187	-0.122861189 Hartree
20	BD(1)C3-C4	27, 28	1.971365260	-0.456303128 Hartree
21	BD(1)C3-O15	29, 30	1.991747171	-0.726808114 Hartree
22	BD(2)C3-O15	31, 32	1.987336300	-0.208856437 Hartree
23	BD(1)C4-C5	33, 34	1.974894267	-0.491633911 Hartree
24	BD(2)C4-C5	35, 36	1.768692187	-0.122861189 Hartree
25	BD(1)C4-C11	37, 38	1.981686917	-0.437707048 Hartree
26	BD(1)C5-C6	39, 40	1.974435940	-0.484604435 Hartree
27	BD(1)C5-H10	41, 42	1.981226744	-0.383474470 Hartree
28	BD(1)C6-C7	43, 44	1.974435940	-0.484604435 Hartree
29	BD(1)C6-H9	45, 46	1.982963825	-0.384390273 Hartree
30	BD(1)C7-H8	47, 48	1.981226744	-0.383474470 Hartree
31	BD(1)C11-H12	49, 50	1.982512383	-0.372848961 Hartree
32	BD(1)C11-H13	51, 52	1.982512383	-0.372848961 Hartree
33	BD(1)C11-H14	53, 54	1.991205485	-0.384599381 Hartree
34	BD*(1)C1-C2		0.016762121	0.657512532 Hartree
35	BD*(1)C1-H16		0.013981629	0.621461849 Hartree
36	BD*(1)C1-H17		0.006500192	0.614954986 Hartree
37	BD*(1)C1-H18		0.013981629	0.621461849 Hartree
38	BD*(1)C2-C3		0.056700815	0.764657448 Hartree
39	BD*(1)C2-C7		0.021120673	0.836523678 Hartree
40	BD*(2)C2-C7		0.372902923	0.244409483 Hartree
41	BD*(1)C3-C4		0.056700815	0.764657448 Hartree
42	BD*(1)C3-O15		0.010795357	0.820497441 Hartree
43	BD*(2)C3-O15		0.523943329	0.232670447 Hartree
44	BD*(1)C4-C5		0.021120673	0.836523678 Hartree
45	BD*(2)C4-C5		0.372902923	0.244409483 Hartree
46	BD*(1)C4-C11		0.016762121	0.657512532 Hartree
47	BD*(1)C5-C6		0.016169527	0.801138623 Hartree
48	BD*(1)C5-H10		0.017370598	0.653896668 Hartree
49	BD*(1)C6-C7		0.016169527	0.801138623 Hartree
50	BD*(1)C6-H9		0.014198184	0.659436068 Hartree
51	BD*(1)C7-H8		0.017370598	0.653896668 Hartree
52	BD*(1)C11-H12		0.013981629	0.621461849 Hartree
53	BD*(1)C11-H13		0.013981629	0.621461849 Hartree
54	BD*(1)C11-H14		0.006500192	0.614954986 Hartree
55	RY(1)C1	55	0.004071610	0.878642246 Hartree
56	RY(2)C1	56	0.001558720	0.753313528 Hartree
57	RY(3)C1	57	0.000868777	1.372311180 Hartree
58	RY(4)C1	58	0.000369423	1.973087633 Hartree
59	RY(5)C1	59	0.000207717	1.658404410 Hartree
60	RY(6)C1	60	0.000178560	1.024318477 Hartree
61	RY(7)C1	61	0.000142159	2.097063428 Hartree
62	RY(8)C1	62	0.000040941	1.171368374 Hartree
63	RY(9)C1	63	0.000039203	1.756215980 Hartree
64	RY(10)C1	64	0.000021090	1.197030752 Hartree
65	RY(11)C1	65	0.000014335	2.001157044 Hartree
66	RY(12)C1	66	0.000007148	6.054179630 Hartree
67	RY(13)C1	67	0.000004674	2.375672742 Hartree
68	RY(14)C1	68	0.000002390	7.877835274 Hartree
69	RY(15)C1	69	0.000000010	3.369741523 Hartree
70	RY(16)C1	70	0.000000886	5.769428871 Hartree
71	RY(17)C1	71	0.000000000	3.373961302 Hartree
72	RY(18)C1	72	0.000000000	3.428121381 Hartree
73	RY(19)C1	73	0.000000082	3.719563828 Hartree
74	RY(20)C1	74	0.000000285	4.752621084 Hartree
75	RY(21)C1	75	0.000001105	3.639116625 Hartree
76	RY(22)C1	76	0.000000046	5.280768534 Hartree
77	RY(1)C2	77	0.005418310	1.574473843 Hartree
78	RY(2)C2	78	0.004365840	0.685135697 Hartree
79	RY(3)C2	79	0.003380559	1.381222298 Hartree
80	RY(4)C2	80	0.000882094	2.770813688 Hartree
81	RY(5)C2	81	0.000509492	2.043040785 Hartree
82	RY(6)C2	82	0.000431262	2.509216552 Hartree
83	RY(7)C2	83	0.000293016	3.914390972 Hartree
84	RY(8)C2	84	0.000226053	2.512845443 Hartree
85	RY(9)C2	85	0.000179576	4.838452950 Hartree
86	RY(10)C2	86	0.000153671	1.400786040 Hartree
87	RY(11)C2	87	0.000111228	3.001937157 Hartree
88	RY(12)C2	88	0.000099336	5.533395047 Hartree
89	RY(13)C2	89	0.000076547	3.071185872 Hartree
90	RY(14)C2	90	0.000039086	2.422690666 Hartree
91	RY(15)C2	91	0.000006553	5.678441084 Hartree
92	RY(16)C2	92	0.000006918	3.309112403 Hartree
93	RY(17)C2	93	0.000004017	3.177053471 Hartree
94	RY(18)C2	94	0.000001554	3.617467786 Hartree
95	RY(19)C2	95	0.000000000	2.803183960 Hartree
96	RY(20)C2	96	0.000000655	4.852959301 Hartree
97	RY(21)C2	97	0.000001042	1.809673690 Hartree
98	RY(22)C2	98	0.000000000	2.840326396 Hartree
99	RY(1)C3	99	0.013945950	1.261672277 Hartree
100	RY(2)C3	100	0.006212499	1.833067733 Hartree
101	RY(3)C3	101	0.005115857	1.569147677 Hartree
102	RY(4)C3	102	0.002013671	2.806841556 Hartree
103	RY(5)C3	103	0.001066235	2.566260480 Hartree
104	RY(6)C3	104	0.000600370	5.170335992 Hartree
105	RY(7)C3	105	0.000403319	3.496920300 Hartree
106	RY(8)C3	106	0.000262650	4.290104880 Hartree
107	RY(9)C3	107	0.000256241	2.659328685 Hartree
108	RY(10)C3	108	0.000156734	1.054570685 Hartree
109	RY(11)C3	109	0.000089039	3.528611203 Hartree
110	RY(12)C3	110	0.000056026	2.371010570 Hartree
111	RY(13)C3	111	0.000047438	3.357441202 Hartree
112	RY(14)C3	112	0.000015524	2.842059278 Hartree
113	RY(15)C3	113	0.000012176	4.109896941 Hartree
114	RY(16)C3	114	0.000007079	2.751769528 Hartree
115	RY(17)C3	115	0.000003146	2.473832710 Hartree
116	RY(18)C3	116	0.000002554	2.090704170 Hartree
117	RY(19)C3	117	0.000000000	2.206659856 Hartree
118	RY(20)C3	118	0.000000348	4.005936126 Hartree
119	RY(21)C3	119	0.000000000	1.608434448 Hartree
120	RY(22)C3	120	0.000000539	4.547218830 Hartree
121	RY(1)C4	121	0.005418310	1.574473839 Hartree
122	RY(2)C4	122	0.004365840	0.685135697 Hartree
123	RY(3)C4	123	0.003380559	1.381222280 Hartree
124	RY(4)C4	124	0.000882094	2.770813656 Hartree
125	RY(5)C4	125	0.000509492	2.043040864 Hartree
126	RY(6)C4	126	0.000431262	2.509216552 Hartree
127	RY(7)C4	127	0.000293016	3.914390542 Hartree
128	RY(8)C4	128	0.000226053	2.512845444 Hartree
129	RY(9)C4	129	0.000179576	4.838451775 Hartree
130	RY(10)C4	130	0.000153671	1.400786039 Hartree
131	RY(11)C4	131	0.000111228	3.001937209 Hartree
132	RY(12)C4	132	0.000099336	5.533395931 Hartree
133	RY(13)C4	133	0.000076547	3.071185752 Hartree
134	RY(14)C4	134	0.000039086	2.422691186 Hartree
135	RY(15)C4	135	0.000006552	5.678309871 Hartree
136	RY(16)C4	136	0.000006918	3.309153559 Hartree
137	RY(17)C4	137	0.000004017	3.177105139 Hartree
138	RY(18)C4	138	0.000001554	3.617465655 Hartree
139	RY(19)C4	139	0.000000000	2.803183959 Hartree
140	RY(20)C4	140	0.000000656	4.853000674 Hartree
141	RY(21)C4	141	0.000001042	1.809673678 Hartree
142	RY(22)C4	142	0.000000000	2.840326409 Hartree
143	RY(1)C5	143	0.006014617	1.584421753 Hartree
144	RY(2)C5	144	0.001919748	1.251179754 Hartree
145	RY(3)C5	145	0.001306692	0.619541042 Hartree
146	RY(4)C5	146	0.001050942	1.992399241 Hartree
147	RY(5)C5	147	0.000476235	2.737759004 Hartree
148	RY(6)C5	148	0.000320527	3.809615142 Hartree
149	RY(7)C5	149	0.000195645	2.372318470 Hartree
150	RY(8)C5	150	0.000156675	1.806056018 Hartree
151	RY(9)C5	151	0.000122396	2.357242825 Hartree
152	RY(10)C5	152	0.000056199	1.394713974 Hartree
153	RY(11)C5	153	0.000049357	1.528765754 Hartree
154	RY(12)C5	154	0.000018789	9.371318889 Hartree
155	RY(13)C5	155	0.000016703	2.095878812 Hartree
156	RY(14)C5	156	0.000006483	3.006344067 Hartree
157	RY(15)C5	157	0.000007471	4.076230454 Hartree
158	RY(16)C5	158	0.000001873	4.750862252 Hartree
159	RY(17)C5	159	0.000000847	1.267772405 Hartree
160	RY(18)C5	160	0.000000000	3.445029706 Hartree
161	RY(19)C5	161	0.000000365	8.496161552 Hartree
162	RY(20)C5	162	0.000000000	3.048647694 Hartree
163	RY(21)C5	163	0.000000216	4.163180396 Hartree
164	RY(22)C5	164	0.000000536	8.097725397 Hartree
165	RY(1)C6	165	0.005947542	1.554059026 Hartree
166	RY(2)C6	166	0.004308291	0.518612794 Hartree
167	RY(3)C6	167	0.001670292	1.526864647 Hartree
168	RY(4)C6	168	0.000339839	3.077189761 Hartree
169	RY(5)C6	169	0.000255369	2.576301562 Hartree
170	RY(6)C6	170	0.000241731	3.226891292 Hartree
171	RY(7)C6	171	0.000136720	2.311756052 Hartree
172	RY(8)C6	172	0.000121542	3.097318748 Hartree
173	RY(9)C6	173	0.000046608	1.479913586 Hartree
174	RY(10)C6	174	0.000031978	2.851950635 Hartree
175	RY(11)C6	175	0.000020442	5.138499809 Hartree
176	RY(12)C6	176	0.000008706	2.919030677 Hartree
177	RY(13)C6	177	0.000007702	10.437601910 Hartree
178	RY(14)C6	178	0.000006028	0.991297649 Hartree
179	RY(15)C6	179	0.000002639	4.152569428 Hartree
180	RY(16)C6	180	0.000000068	6.020243560 Hartree
181	RY(17)C6	181	0.000000156	2.977755108 Hartree
182	RY(18)C6	182	0.000000327	1.800003390 Hartree
183	RY(19)C6	183	0.000001190	3.796036511 Hartree
184	RY(20)C6	184	0.000000113	1.280775790 Hartree
185	RY(21)C6	185	0.000000000	3.103854201 Hartree
186	RY(22)C6	186	0.000000000	3.068348116 Hartree
187	RY(1)C7	187	0.006014617	1.584421750 Hartree
188	RY(2)C7	188	0.001919748	1.251179754 Hartree
189	RY(3)C7	189	0.001306692	0.619541042 Hartree
190	RY(4)C7	190	0.001050942	1.992399241 Hartree
191	RY(5)C7	191	0.000476235	2.737758985 Hartree
192	RY(6)C7	192	0.000320527	3.809615430 Hartree
193	RY(7)C7	193	0.000195645	2.372318279 Hartree
194	RY(8)C7	194	0.000156675	1.806055597 Hartree
195	RY(9)C7	195	0.000122396	2.357242421 Hartree
196	RY(10)C7	196	0.000056199	1.394713973 Hartree
197	RY(11)C7	197	0.000049357	1.528765900 Hartree
198	RY(12)C7	198	0.000018789	9.371283325 Hartree
199	RY(13)C7	199	0.000016703	2.095878811 Hartree
200	RY(14)C7	200	0.000006483	3.006332287 Hartree
201	RY(15)C7	201	0.000007471	4.076241222 Hartree
202	RY(16)C7	202	0.000001873	4.751009924 Hartree
203	RY(17)C7	203	0.000000847	1.267772408 Hartree
204	RY(18)C7	204	0.000000000	3.445029706 Hartree
205	RY(19)C7	205	0.000000365	8.495106581 Hartree
206	RY(20)C7	206	0.000000000	3.048647692 Hartree
207	RY(21)C7	207	0.000000216	4.163376821 Hartree
208	RY(22)C7	208	0.000000536	8.098473915 Hartree
209	RY(1)H8	209	0.001163946	1.057330508 Hartree
210	RY(2)H8	210	0.000230411	2.897517517 Hartree
211	RY(3)H8	211	0.000118970	2.003314125 Hartree
212	RY(4)H8	212	0.000047320	2.430668141 Hartree
213	RY(5)H8	213	0.000025854	2.379798764 Hartree
214	RY(1)H9	214	0.001721061	1.038558130 Hartree
215	RY(2)H9	215	0.000173688	2.811160211 Hartree
216	RY(3)H9	216	0.000171914	1.996832130 Hartree
217	RY(4)H9	217	0.000044438	2.443719782 Hartree
218	RY(5)H9	218	0.000023363	2.381569676 Hartree
219	RY(1)H10	219	0.001163946	1.057330508 Hartree
220	RY(2)H10	220	0.000230411	2.897517517 Hartree
221	RY(3)H10	221	0.000118970	2.003314125 Hartree
222	RY(4)H10	222	0.000047320	2.430668141 Hartree
223	RY(5)H10	223	0.000025854	2.379798764 Hartree
224	RY(1)C11	224	0.004071610	0.878642246 Hartree
225	RY(2)C11	225	0.001558720	0.753313528 Hartree
226	RY(3)C11	226	0.000868777	1.372311167 Hartree
227	RY(4)C11	227	0.000369423	1.973087558 Hartree
228	RY(5)C11	228	0.000207717	1.658404457 Hartree
229	RY(6)C11	229	0.000178560	1.024318477 Hartree
230	RY(7)C11	230	0.000142159	2.097063297 Hartree
231	RY(8)C11	231	0.000040941	1.171368374 Hartree
232	RY(9)C11	232	0.000039203	1.756215611 Hartree
233	RY(10)C11	233	0.000021090	1.197030752 Hartree
234	RY(11)C11	234	0.000014335	2.001158095 Hartree
235	RY(12)C11	235	0.000007148	6.054173328 Hartree
236	RY(13)C11	236	0.000004674	2.375576708 Hartree
237	RY(14)C11	237	0.000002390	7.877270726 Hartree
238	RY(15)C11	238	0.000000010	3.369675968 Hartree
239	RY(16)C11	239	0.000000886	5.771312824 Hartree
240	RY(17)C11	240	0.000000000	3.373961254 Hartree
241	RY(18)C11	241	0.000000000	3.428121437 Hartree
242	RY(19)C11	242	0.000000082	3.719563821 Hartree
243	RY(20)C11	243	0.000000285	4.752905512 Hartree
244	RY(21)C11	244	0.000001106	3.637870613 Hartree
245	RY(22)C11	245	0.000000046	5.280578284 Hartree
246	RY(1)H12	246	0.001875105	0.669001231 Hartree
247	RY(2)H12	247	0.000097873	2.497964924 Hartree
248	RY(3)H12	248	0.000051575	2.190490002 Hartree
249	RY(4)H12	249	0.000031305	2.709593122 Hartree
250	RY(5)H12	250	0.000014991	2.157289957 Hartree
251	RY(1)H13	251	0.001875105	0.669001231 Hartree
252	RY(2)H13	252	0.000097873	2.497964924 Hartree
253	RY(3)H13	253	0.000051575	2.190490002 Hartree
254	RY(4)H13	254	0.000031305	2.709593122 Hartree
255	RY(5)H13	255	0.000014991	2.157289957 Hartree
256	RY(1)H14	256	0.001028904	0.728863371 Hartree
257	RY(2)H14	257	0.000071409	2.622878834 Hartree
258	RY(3)H14	258	0.000032057	2.365028771 Hartree
259	RY(4)H14	259	0.000023760	2.058892142 Hartree
260	RY(5)H14	260	0.000010564	2.320153164 Hartree
261	RY(1)O15	261	0.004825847	0.652500405 Hartree
262	RY(2)O15	262	0.002500349	0.963595130 Hartree
263	RY(3)O15	263	0.000832946	1.003671694 Hartree
264	RY(4)O15	264	0.000107601	3.097227233 Hartree
265	RY(5)O15	265	0.000082543	2.983822573 Hartree
266	RY(6)O15	266	0.000059175	1.968946692 Hartree
267	RY(7)O15	267	0.000024111	1.629182729 Hartree
268	RY(8)O15	268	0.000015386	1.863535400 Hartree
269	RY(9)O15	269	0.000013868	2.513193439 Hartree
270	RY(10)O15	270	0.000005289	2.103797295 Hartree
271	RY(11)O15	271	0.000006075	1.957370192 Hartree
272	RY(12)O15	272	0.000001103	2.513524192 Hartree
273	RY(13)O15	273	0.000001742	5.196304462 Hartree
274	RY(14)O15	274	0.000002186	6.348633461 Hartree
275	RY(15)O15	275	0.000000000	4.347391126 Hartree
276	RY(16)O15	276	0.000000071	16.340227090 Hartree
277	RY(17)O15	277	0.000000017	7.056058939 Hartree
278	RY(18)O15	278	0.000000000	7.098527171 Hartree
279	RY(19)O15	279	0.000000272	4.324087205 Hartree
280	RY(20)O15	280	0.000000909	5.776013746 Hartree
281	RY(21)O15	281	0.000000157	23.132819942 Hartree
282	RY(22)O15	282	0.000000017	21.395208392 Hartree
283	RY(1)H16	283	0.001875105	0.669001231 Hartree
284	RY(2)H16	284	0.000097873	2.497964923 Hartree
285	RY(3)H16	285	0.000051575	2.190490002 Hartree
286	RY(4)H16	286	0.000031305	2.709593123 Hartree
287	RY(5)H16	287	0.000014991	2.157289957 Hartree
288	RY(1)H17	288	0.001028904	0.728863372 Hartree
289	RY(2)H17	289	0.000071409	2.622878834 Hartree
290	RY(3)H17	290	0.000032057	2.365028771 Hartree
291	RY(4)H17	291	0.000023760	2.058892142 Hartree
292	RY(5)H17	292	0.000010564	2.320153164 Hartree
293	RY(1)H18	293	0.001875105	0.669001231 Hartree
294	RY(2)H18	294	0.000097873	2.497964923 Hartree
295	RY(3)H18	295	0.000051575	2.190490002 Hartree
296	RY(4)H18	296	0.000031305	2.709593123 Hartree
297	RY(5)H18	297	0.000014991	2.157289957 Hartree

Quote

BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE

WebMO Job Summary

124690: 8. 2,6-dimethylphenoxide, 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