WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₁₂H₁₀
Symmetry	D2D
Basis	6-311+G(2d,p)
RM062X Energy	-463.227799999 Hartree
Dipole Moment	0.0000 Debye
Server	batch (127464)
CPU time	1280.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.8828948	0.09616301955
b	0.5147012	0.01716858401
c	0.5147012	0.01716858401

Partial Charges

Atom	Symbol	Charge
1	C	-0.290222
2	C	-0.057710
3	C	-0.290222
4	C	-0.280490
5	C	0.555428
6	C	-0.280490
7	H	0.135098
8	C	0.555428
9	C	-0.280490
10	C	-0.290222
11	C	-0.057710
12	C	-0.290222
13	C	-0.280490
14	H	0.135098
15	H	0.125102
16	H	0.123304
17	H	0.125102
18	H	0.135098
19	H	0.135098
20	H	0.125102
21	H	0.123304
22	H	0.125102

Molecular Orbitals

Display Range		- / 384
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-10.55272 Hartree
2	B2	2	-10.55225 Hartree
3	B2	2	-10.54390 Hartree
4	A1	2	-10.54390 Hartree
5	E	2	-10.54374 Hartree
6	E	2	-10.54374 Hartree
7	A1	2	-10.54278 Hartree
8	B2	2	-10.54277 Hartree
9	E	2	-10.54269 Hartree
10	E	2	-10.54269 Hartree
11	A1	2	-10.54218 Hartree
12	B2	2	-10.54218 Hartree
13	A1	2	-0.97983 Hartree
14	B2	2	-0.95674 Hartree
15	A1	2	-0.87927 Hartree
16	E	2	-0.84638 Hartree
17	E	2	-0.84638 Hartree
18	B2	2	-0.81925 Hartree
19	A1	2	-0.71027 Hartree
20	E	2	-0.69215 Hartree
21	E	2	-0.69215 Hartree
22	B2	2	-0.66072 Hartree
23	A1	2	-0.60992 Hartree
24	B2	2	-0.58040 Hartree
25	A1	2	-0.53770 Hartree
26	E	2	-0.52626 Hartree
27	E	2	-0.52626 Hartree
28	B2	2	-0.51604 Hartree
29	E	2	-0.49026 Hartree
30	E	2	-0.49026 Hartree
31	A1	2	-0.48666 Hartree
32	E	2	-0.43988 Hartree
33	E	2	-0.43988 Hartree
34	B2	2	-0.43257 Hartree
35	E	2	-0.40542 Hartree
36	E	2	-0.40542 Hartree
37	A1	2	-0.39082 Hartree
38	B1	2	-0.31396 Hartree
39	A2	2	-0.30680 Hartree
40	E	2	-0.30576 Hartree
41	E	2	-0.30576 Hartree
42	B1	0	0.00400 Hartree
43	A1	0	0.00919 Hartree
44	B2	0	0.01699 Hartree
45	E	0	0.01702 Hartree
46	E	0	0.01702 Hartree
47	E	0	0.03050 Hartree
48	E	0	0.03050 Hartree
49	A2	0	0.03170 Hartree
50	A1	0	0.03407 Hartree
51	B2	0	0.04363 Hartree
52	E	0	0.04856 Hartree
53	E	0	0.04856 Hartree
54	B2	0	0.05914 Hartree
55	A1	0	0.06424 Hartree
56	E	0	0.07941 Hartree
57	E	0	0.07941 Hartree
58	B1	0	0.08737 Hartree
59	B2	0	0.09979 Hartree
60	A1	0	0.10262 Hartree
61	E	0	0.10643 Hartree
62	E	0	0.10643 Hartree
63	A2	0	0.11171 Hartree
64	E	0	0.12934 Hartree
65	E	0	0.12934 Hartree
66	E	0	0.14112 Hartree
67	E	0	0.14112 Hartree
68	A1	0	0.14157 Hartree
69	B2	0	0.14896 Hartree
70	B1	0	0.15560 Hartree
71	E	0	0.15935 Hartree
72	E	0	0.15935 Hartree
73	B2	0	0.17564 Hartree
74	A1	0	0.17584 Hartree
75	E	0	0.18290 Hartree
76	E	0	0.18290 Hartree
77	B2	0	0.18903 Hartree
78	A2	0	0.19548 Hartree
79	A1	0	0.20294 Hartree
80	A1	0	0.21140 Hartree
81	E	0	0.21693 Hartree
82	E	0	0.21693 Hartree
83	B2	0	0.21741 Hartree
84	E	0	0.21760 Hartree
85	E	0	0.21760 Hartree
86	A1	0	0.22387 Hartree
87	E	0	0.22859 Hartree
88	E	0	0.22859 Hartree
89	B2	0	0.23327 Hartree
90	A1	0	0.24320 Hartree
91	E	0	0.24414 Hartree
92	E	0	0.24414 Hartree
93	B2	0	0.25422 Hartree
94	E	0	0.26204 Hartree
95	E	0	0.26204 Hartree
96	B2	0	0.26653 Hartree
97	A1	0	0.26830 Hartree
98	A1	0	0.27965 Hartree
99	E	0	0.28618 Hartree
100	E	0	0.28618 Hartree
101	B2	0	0.28896 Hartree
102	A1	0	0.29255 Hartree
103	E	0	0.30174 Hartree
104	E	0	0.30174 Hartree
105	B2	0	0.30924 Hartree
106	B2	0	0.33891 Hartree
107	E	0	0.35765 Hartree
108	E	0	0.35765 Hartree
109	A1	0	0.36346 Hartree
110	E	0	0.38256 Hartree
111	E	0	0.38256 Hartree
112	B2	0	0.41139 Hartree
113	B2	0	0.41953 Hartree
114	A1	0	0.42776 Hartree
115	A1	0	0.47932 Hartree
116	E	0	0.52325 Hartree
117	E	0	0.52325 Hartree
118	B2	0	0.53050 Hartree
119	A1	0	0.53849 Hartree
120	B1	0	0.54164 Hartree
121	E	0	0.54454 Hartree
122	E	0	0.54454 Hartree
123	B2	0	0.54911 Hartree
124	E	0	0.56197 Hartree
125	E	0	0.56197 Hartree
126	A1	0	0.56261 Hartree
127	B2	0	0.57731 Hartree
128	E	0	0.57948 Hartree
129	E	0	0.57948 Hartree
130	A2	0	0.58248 Hartree
131	E	0	0.60904 Hartree
132	E	0	0.60904 Hartree
133	B1	0	0.61054 Hartree
134	E	0	0.65085 Hartree
135	E	0	0.65085 Hartree
136	B1	0	0.66571 Hartree
137	A1	0	0.66600 Hartree
138	A1	0	0.67212 Hartree
139	A2	0	0.67762 Hartree
140	E	0	0.67944 Hartree
141	E	0	0.67944 Hartree
142	B2	0	0.67978 Hartree
143	E	0	0.68723 Hartree
144	E	0	0.68723 Hartree
145	B2	0	0.70011 Hartree
146	B2	0	0.71367 Hartree
147	E	0	0.72666 Hartree
148	E	0	0.72666 Hartree
149	A1	0	0.73279 Hartree
150	A2	0	0.73874 Hartree
151	E	0	0.74632 Hartree
152	E	0	0.74632 Hartree
153	A1	0	0.75320 Hartree
154	B2	0	0.76828 Hartree
155	A1	0	0.76982 Hartree
156	E	0	0.78118 Hartree
157	E	0	0.78118 Hartree
158	B2	0	0.80447 Hartree
159	A2	0	0.81099 Hartree
160	B1	0	0.81104 Hartree
161	E	0	0.82880 Hartree
162	E	0	0.82880 Hartree
163	B2	0	0.83803 Hartree
164	A1	0	0.84109 Hartree
165	E	0	0.85089 Hartree
166	E	0	0.85089 Hartree
167	A1	0	0.85414 Hartree
168	B1	0	0.85872 Hartree
169	E	0	0.86026 Hartree
170	E	0	0.86026 Hartree
171	B2	0	0.87910 Hartree
172	B2	0	0.88964 Hartree
173	E	0	0.88988 Hartree
174	E	0	0.88988 Hartree
175	A1	0	0.89326 Hartree
176	A1	0	0.91270 Hartree
177	B2	0	0.93682 Hartree
178	A2	0	0.95112 Hartree
179	A1	0	0.99649 Hartree
180	E	0	0.99972 Hartree
181	E	0	0.99972 Hartree
182	B2	0	1.03946 Hartree
183	E	0	1.04148 Hartree
184	E	0	1.04148 Hartree
185	B2	0	1.05365 Hartree
186	E	0	1.07202 Hartree
187	E	0	1.07202 Hartree
188	B1	0	1.13315 Hartree
189	A1	0	1.16203 Hartree
190	A2	0	1.16507 Hartree
191	E	0	1.16719 Hartree
192	E	0	1.16719 Hartree
193	A1	0	1.23116 Hartree
194	E	0	1.24957 Hartree
195	E	0	1.24957 Hartree
196	B1	0	1.25854 Hartree
197	B2	0	1.26658 Hartree
198	E	0	1.30910 Hartree
199	E	0	1.30910 Hartree
200	A1	0	1.31370 Hartree
201	E	0	1.34775 Hartree
202	E	0	1.34775 Hartree
203	B2	0	1.34802 Hartree
204	A2	0	1.37498 Hartree
205	A1	0	1.37682 Hartree
206	B2	0	1.38564 Hartree
207	E	0	1.38842 Hartree
208	E	0	1.38842 Hartree
209	A1	0	1.39241 Hartree
210	B2	0	1.42536 Hartree
211	E	0	1.42835 Hartree
212	E	0	1.42835 Hartree
213	B2	0	1.45067 Hartree
214	E	0	1.48363 Hartree
215	E	0	1.48363 Hartree
216	A1	0	1.50394 Hartree
217	B2	0	1.52428 Hartree
218	A1	0	1.54729 Hartree
219	E	0	1.55957 Hartree
220	E	0	1.55957 Hartree
221	B2	0	1.59243 Hartree
222	E	0	1.60068 Hartree
223	E	0	1.60068 Hartree
224	A1	0	1.63185 Hartree
225	B1	0	1.64576 Hartree
226	A2	0	1.67178 Hartree
227	E	0	1.67212 Hartree
228	E	0	1.67212 Hartree
229	B2	0	1.69395 Hartree
230	E	0	1.71753 Hartree
231	E	0	1.71753 Hartree
232	A1	0	1.72960 Hartree
233	E	0	1.79689 Hartree
234	E	0	1.79689 Hartree
235	B1	0	1.81632 Hartree
236	B2	0	1.82081 Hartree
237	A2	0	1.83260 Hartree
238	A1	0	1.86447 Hartree
239	B2	0	1.90587 Hartree
240	E	0	1.98230 Hartree
241	E	0	1.98230 Hartree
242	B1	0	2.01947 Hartree
243	A2	0	2.04531 Hartree
244	A1	0	2.05168 Hartree
245	E	0	2.15525 Hartree
246	E	0	2.15525 Hartree
247	E	0	2.25227 Hartree
248	E	0	2.25227 Hartree
249	B2	0	2.28139 Hartree
250	A1	0	2.28964 Hartree
251	B2	0	2.37204 Hartree
252	A1	0	2.38404 Hartree
253	E	0	2.39348 Hartree
254	E	0	2.39348 Hartree
255	E	0	2.49993 Hartree
256	E	0	2.49993 Hartree
257	A1	0	2.63017 Hartree
258	B2	0	2.63373 Hartree
259	A1	0	2.68191 Hartree
260	E	0	2.68297 Hartree
261	E	0	2.68297 Hartree
262	B2	0	2.70115 Hartree
263	A1	0	2.76747 Hartree
264	E	0	2.77337 Hartree
265	E	0	2.77337 Hartree
266	B2	0	2.78222 Hartree
267	E	0	2.78711 Hartree
268	E	0	2.78711 Hartree
269	A1	0	2.79297 Hartree
270	E	0	2.80004 Hartree
271	E	0	2.80004 Hartree
272	B2	0	2.81193 Hartree
273	B1	0	2.85421 Hartree
274	A1	0	2.86779 Hartree
275	A2	0	2.90797 Hartree
276	B1	0	2.90925 Hartree
277	E	0	2.91730 Hartree
278	E	0	2.91730 Hartree
279	E	0	2.97456 Hartree
280	E	0	2.97456 Hartree
281	B2	0	2.98109 Hartree
282	A2	0	2.99419 Hartree
283	E	0	3.02045 Hartree
284	E	0	3.02045 Hartree
285	B1	0	3.03577 Hartree
286	E	0	3.12040 Hartree
287	E	0	3.12040 Hartree
288	B2	0	3.12138 Hartree
289	A1	0	3.15523 Hartree
290	E	0	3.18302 Hartree
291	E	0	3.18302 Hartree
292	A2	0	3.18332 Hartree
293	E	0	3.19798 Hartree
294	E	0	3.19798 Hartree
295	A1	0	3.20694 Hartree
296	B2	0	3.24705 Hartree
297	E	0	3.25313 Hartree
298	E	0	3.25313 Hartree
299	A1	0	3.28215 Hartree
300	E	0	3.28361 Hartree
301	E	0	3.28361 Hartree
302	B1	0	3.29987 Hartree
303	A2	0	3.30998 Hartree
304	B2	0	3.31724 Hartree
305	B1	0	3.32542 Hartree
306	A1	0	3.33742 Hartree
307	A2	0	3.36095 Hartree
308	E	0	3.37723 Hartree
309	E	0	3.37723 Hartree
310	B2	0	3.38745 Hartree
311	E	0	3.45288 Hartree
312	E	0	3.45288 Hartree
313	E	0	3.46282 Hartree
314	E	0	3.46282 Hartree
315	B2	0	3.48492 Hartree
316	A1	0	3.49376 Hartree
317	A1	0	3.51605 Hartree
318	B2	0	3.55890 Hartree
319	E	0	3.56050 Hartree
320	E	0	3.56050 Hartree
321	A1	0	3.56818 Hartree
322	B1	0	3.57746 Hartree
323	A2	0	3.57848 Hartree
324	E	0	3.59937 Hartree
325	E	0	3.59937 Hartree
326	B1	0	3.61517 Hartree
327	E	0	3.63228 Hartree
328	E	0	3.63228 Hartree
329	A2	0	3.66374 Hartree
330	E	0	3.68072 Hartree
331	E	0	3.68072 Hartree
332	B2	0	3.69581 Hartree
333	E	0	3.71373 Hartree
334	E	0	3.71373 Hartree
335	A1	0	3.76026 Hartree
336	A2	0	3.76350 Hartree
337	E	0	3.78818 Hartree
338	E	0	3.78818 Hartree
339	B1	0	3.78881 Hartree
340	B2	0	3.79475 Hartree
341	A1	0	3.82387 Hartree
342	B2	0	3.85724 Hartree
343	B2	0	3.89108 Hartree
344	A1	0	3.90808 Hartree
345	E	0	3.91561 Hartree
346	E	0	3.91561 Hartree
347	B2	0	3.92357 Hartree
348	A1	0	3.92934 Hartree
349	E	0	3.95537 Hartree
350	E	0	3.95537 Hartree
351	A1	0	3.96855 Hartree
352	B2	0	3.99416 Hartree
353	E	0	4.01063 Hartree
354	E	0	4.01063 Hartree
355	A1	0	4.01424 Hartree
356	E	0	4.08222 Hartree
357	E	0	4.08222 Hartree
358	B2	0	4.10411 Hartree
359	B2	0	4.16021 Hartree
360	A1	0	4.20716 Hartree
361	A1	0	4.37485 Hartree
362	E	0	4.52590 Hartree
363	E	0	4.52590 Hartree
364	B2	0	4.58954 Hartree
365	A1	0	4.61442 Hartree
366	B2	0	4.73074 Hartree
367	A1	0	4.79791 Hartree
368	E	0	4.83012 Hartree
369	E	0	4.83012 Hartree
370	B2	0	5.01477 Hartree
371	E	0	5.30289 Hartree
372	E	0	5.30289 Hartree
373	A1	0	23.73633 Hartree
374	B2	0	23.82502 Hartree
375	B2	0	24.02829 Hartree
376	E	0	24.08740 Hartree
377	E	0	24.08740 Hartree
378	A1	0	24.13450 Hartree
379	B2	0	24.16536 Hartree
380	E	0	24.17739 Hartree
381	E	0	24.17739 Hartree
382	B2	0	24.19910 Hartree
383	A1	0	24.21813 Hartree
384	A1	0	24.41893 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.20327
2	C	-0.21472
3	C	-0.20327
4	C	-0.20288
5	C	-0.04725
6	C	-0.20288
7	H	0.21820
8	C	-0.04725
9	C	-0.20288
10	C	-0.20327
11	C	-0.21472
12	C	-0.20327
13	C	-0.20288
14	H	0.21820
15	H	0.21292
16	H	0.21203
17	H	0.21292
18	H	0.21820
19	H	0.21820
20	H	0.21292
21	H	0.21203
22	H	0.21292

Natural Atomic Orbitals

Display Range		- / 384
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999993611	-10.543476054 Hartree
2	C1 Val(2s)	0.949097837	-0.096674077 Hartree
3	C1 Ryd(3s)	0.000866818	1.356592040 Hartree
4	C1 Ryd(4s)	0.000029542	11.473837377 Hartree
5	C1 Ryd(5s)	0.000015555	9.142972188 Hartree
6	C1 Val(2p)	0.993546402	-0.111937096 Hartree
7	C1 Ryd(3p)	0.001253082	0.607225260 Hartree
8	C1 Ryd(4p)	0.000255554	0.295336437 Hartree
9	C1 Ryd(5p)	0.000021808	2.802837047 Hartree
10	C1 Val(2p)	1.150566029	-0.050207767 Hartree
11	C1 Ryd(3p)	0.005850078	1.123828318 Hartree
12	C1 Ryd(4p)	0.000145292	0.429630490 Hartree
13	C1 Ryd(5p)	0.000071976	3.674432716 Hartree
14	C1 Val(2p)	1.092137910	-0.030376265 Hartree
15	C1 Ryd(3p)	0.004224019	0.915379188 Hartree
16	C1 Ryd(4p)	0.000221995	0.843751446 Hartree
17	C1 Ryd(5p)	0.000130343	3.549134058 Hartree
18	C1 Ryd(3d)	0.000380880	1.342362527 Hartree
19	C1 Ryd(4d)	0.000028598	3.130799992 Hartree
20	C1 Ryd(3d)	0.000321328	1.342720306 Hartree
21	C1 Ryd(4d)	0.000076947	3.195196454 Hartree
22	C1 Ryd(3d)	0.000745828	2.317230762 Hartree
23	C1 Ryd(4d)	0.000540817	3.818429440 Hartree
24	C1 Ryd(3d)	0.001214625	1.827706298 Hartree
25	C1 Ryd(4d)	0.000119649	3.577806596 Hartree
26	C1 Ryd(3d)	0.001109344	2.274846291 Hartree
27	C1 Ryd(4d)	0.000304903	3.710703615 Hartree
28	C2 Cor(1s)	1.999993706	-10.542434734 Hartree
29	C2 Val(2s)	0.950855508	-0.097006458 Hartree
30	C2 Ryd(3s)	0.000945516	1.147062020 Hartree
31	C2 Ryd(4s)	0.000023046	3.974320978 Hartree
32	C2 Ryd(5s)	0.000003496	19.243410160 Hartree
33	C2 Val(2p)	1.002017969	-0.112480155 Hartree
34	C2 Ryd(3p)	0.001305286	0.606308631 Hartree
35	C2 Ryd(4p)	0.000333732	0.285273908 Hartree
36	C2 Ryd(5p)	0.000020857	2.793993418 Hartree
37	C2 Val(2p)	1.066339259	-0.022534666 Hartree
38	C2 Ryd(3p)	0.003452292	0.809831507 Hartree
39	C2 Ryd(4p)	0.000328449	0.868664986 Hartree
40	C2 Ryd(5p)	0.000117221	3.390250167 Hartree
41	C2 Val(2p)	1.177869495	-0.058797362 Hartree
42	C2 Ryd(3p)	0.006090313	1.202339641 Hartree
43	C2 Ryd(4p)	0.000215782	0.316894598 Hartree
44	C2 Ryd(5p)	0.000046290	3.747232157 Hartree
45	C2 Ryd(3d)	0.000275956	1.388147379 Hartree
46	C2 Ryd(4d)	0.000090924	3.151012031 Hartree
47	C2 Ryd(3d)	0.000414375	1.431085950 Hartree
48	C2 Ryd(4d)	0.000011682	3.041888982 Hartree
49	C2 Ryd(3d)	0.000866630	2.243357734 Hartree
50	C2 Ryd(4d)	0.000289449	3.759065226 Hartree
51	C2 Ryd(3d)	0.001353590	2.356847198 Hartree
52	C2 Ryd(4d)	0.000208227	3.568980679 Hartree
53	C2 Ryd(3d)	0.000751258	1.888128821 Hartree
54	C2 Ryd(4d)	0.000501776	3.758145693 Hartree
55	C3 Cor(1s)	1.999993611	-10.543476054 Hartree
56	C3 Val(2s)	0.949097837	-0.096674077 Hartree
57	C3 Ryd(3s)	0.000866818	1.356592021 Hartree
58	C3 Ryd(4s)	0.000029542	11.473866983 Hartree
59	C3 Ryd(5s)	0.000015555	9.142941083 Hartree
60	C3 Val(2p)	0.993546402	-0.111937096 Hartree
61	C3 Ryd(3p)	0.001253082	0.607225260 Hartree
62	C3 Ryd(4p)	0.000255554	0.295336438 Hartree
63	C3 Ryd(5p)	0.000021808	2.802837047 Hartree
64	C3 Val(2p)	1.150566029	-0.050207767 Hartree
65	C3 Ryd(3p)	0.005850078	1.123828315 Hartree
66	C3 Ryd(4p)	0.000145292	0.429630475 Hartree
67	C3 Ryd(5p)	0.000071976	3.674432715 Hartree
68	C3 Val(2p)	1.092137910	-0.030376265 Hartree
69	C3 Ryd(3p)	0.004224019	0.915379190 Hartree
70	C3 Ryd(4p)	0.000221995	0.843751409 Hartree
71	C3 Ryd(5p)	0.000130343	3.549134057 Hartree
72	C3 Ryd(3d)	0.000380880	1.342362527 Hartree
73	C3 Ryd(4d)	0.000028598	3.130799992 Hartree
74	C3 Ryd(3d)	0.000321328	1.342720306 Hartree
75	C3 Ryd(4d)	0.000076947	3.195196454 Hartree
76	C3 Ryd(3d)	0.000745828	2.317230762 Hartree
77	C3 Ryd(4d)	0.000540817	3.818429440 Hartree
78	C3 Ryd(3d)	0.001214625	1.827706297 Hartree
79	C3 Ryd(4d)	0.000119649	3.577806596 Hartree
80	C3 Ryd(3d)	0.001109344	2.274846290 Hartree
81	C3 Ryd(4d)	0.000304903	3.710703615 Hartree
82	C4 Cor(1s)	1.999993426	-10.542845530 Hartree
83	C4 Val(2s)	0.941914536	-0.086461625 Hartree
84	C4 Ryd(3s)	0.001498446	1.251833462 Hartree
85	C4 Ryd(4s)	0.000054304	13.892326155 Hartree
86	C4 Ryd(5s)	0.000008228	7.796195306 Hartree
87	C4 Val(2p)	0.996255461	-0.111189437 Hartree
88	C4 Ryd(3p)	0.001244587	0.594761729 Hartree
89	C4 Ryd(4p)	0.000353401	0.393340650 Hartree
90	C4 Ryd(5p)	0.000029170	2.802200699 Hartree
91	C4 Val(2p)	1.149846749	-0.051170914 Hartree
92	C4 Ryd(3p)	0.005116356	1.065253661 Hartree
93	C4 Ryd(4p)	0.000283850	0.752669233 Hartree
94	C4 Ryd(5p)	0.000053880	3.580047073 Hartree
95	C4 Val(2p)	1.096597985	-0.032725664 Hartree
96	C4 Ryd(3p)	0.004226026	0.995948980 Hartree
97	C4 Ryd(4p)	0.000183232	0.904872217 Hartree
98	C4 Ryd(5p)	0.000138842	3.585382896 Hartree
99	C4 Ryd(3d)	0.000449003	1.385132439 Hartree
100	C4 Ryd(4d)	0.000015823	3.175721509 Hartree
101	C4 Ryd(3d)	0.000290379	1.355607805 Hartree
102	C4 Ryd(4d)	0.000088714	3.230126496 Hartree
103	C4 Ryd(3d)	0.000841321	2.276012597 Hartree
104	C4 Ryd(4d)	0.000582879	3.860580967 Hartree
105	C4 Ryd(3d)	0.001343572	1.829253041 Hartree
106	C4 Ryd(4d)	0.000125173	3.581640031 Hartree
107	C4 Ryd(3d)	0.001120097	2.327445198 Hartree
108	C4 Ryd(4d)	0.000222255	3.775609799 Hartree
109	C5 Cor(1s)	1.999992612	-10.552398558 Hartree
110	C5 Val(2s)	0.859746140	-0.062228426 Hartree
111	C5 Ryd(3s)	0.000403838	1.686132869 Hartree
112	C5 Ryd(4s)	0.000004493	18.999844272 Hartree
113	C5 Val(2p)	1.002925396	-0.105143357 Hartree
114	C5 Ryd(3p)	0.004963056	0.678351400 Hartree
115	C5 Ryd(5p)	0.000066261	1.091321953 Hartree
116	C5 Ryd(4p)	0.000168483	2.395913197 Hartree
117	C5 Val(2p)	1.096376286	-0.028787095 Hartree
118	C5 Ryd(3p)	0.001634532	1.001985065 Hartree
119	C5 Ryd(4p)	0.000311806	1.870800274 Hartree
120	C5 Ryd(5p)	0.000110766	2.723387137 Hartree
121	C5 Val(2p)	1.067183105	-0.030852184 Hartree
122	C5 Ryd(3p)	0.007192108	1.215391181 Hartree
123	C5 Ryd(4p)	0.000224583	2.054336128 Hartree
124	C5 Ryd(5p)	0.000210809	2.802522680 Hartree
125	C5 Ryd(3d)	0.000268744	1.231486729 Hartree
126	C5 Ryd(4d)	0.000195321	3.448056851 Hartree
127	C5 Ryd(3d)	0.000373181	1.411114011 Hartree
128	C5 Ryd(4d)	0.000143662	3.669654010 Hartree
129	C5 Ryd(4d)	0.000339559	2.530409948 Hartree
130	C5 Ryd(3d)	0.000621888	3.699042773 Hartree
131	C5 Ryd(3d)	0.001813660	2.313056791 Hartree
132	C5 Ryd(4d)	0.000253396	3.695989224 Hartree
133	C5 Ryd(3d)	0.001176780	2.398479623 Hartree
134	C5 Ryd(4d)	0.000554514	3.652818024 Hartree
135	C6 Cor(1s)	1.999993426	-10.542845530 Hartree
136	C6 Val(2s)	0.941914536	-0.086461625 Hartree
137	C6 Ryd(3s)	0.001498446	1.251833576 Hartree
138	C6 Ryd(4s)	0.000054304	13.892309828 Hartree
139	C6 Ryd(5s)	0.000008228	7.796210111 Hartree
140	C6 Val(2p)	0.996255461	-0.111189437 Hartree
141	C6 Ryd(3p)	0.001244587	0.594761729 Hartree
142	C6 Ryd(4p)	0.000353401	0.393340653 Hartree
143	C6 Ryd(5p)	0.000029170	2.802200696 Hartree
144	C6 Val(2p)	1.149846749	-0.051170914 Hartree
145	C6 Ryd(3p)	0.005116356	1.065253663 Hartree
146	C6 Ryd(4p)	0.000283850	0.752669212 Hartree
147	C6 Ryd(5p)	0.000053880	3.580047064 Hartree
148	C6 Val(2p)	1.096597985	-0.032725664 Hartree
149	C6 Ryd(3p)	0.004226026	0.995948980 Hartree
150	C6 Ryd(4p)	0.000183232	0.904872216 Hartree
151	C6 Ryd(5p)	0.000138842	3.585382887 Hartree
152	C6 Ryd(3d)	0.000449003	1.385132439 Hartree
153	C6 Ryd(4d)	0.000015823	3.175721508 Hartree
154	C6 Ryd(3d)	0.000290379	1.355607805 Hartree
155	C6 Ryd(4d)	0.000088714	3.230126496 Hartree
156	C6 Ryd(3d)	0.000841321	2.276012598 Hartree
157	C6 Ryd(4d)	0.000582879	3.860580969 Hartree
158	C6 Ryd(3d)	0.001343572	1.829253041 Hartree
159	C6 Ryd(4d)	0.000125173	3.581640031 Hartree
160	C6 Ryd(3d)	0.001120097	2.327445198 Hartree
161	C6 Ryd(4d)	0.000222255	3.775609799 Hartree
162	H7 Val(1s)	0.780301901	0.084127370 Hartree
163	H7 Ryd(2s)	0.000537926	0.792260001 Hartree
164	H7 Ryd(3s)	0.000129897	2.438955145 Hartree
165	H7 Ryd(2p)	0.000091790	1.871068265 Hartree
166	H7 Ryd(2p)	0.000531863	2.533705765 Hartree
167	H7 Ryd(2p)	0.000207013	2.388276881 Hartree
168	C8 Cor(1s)	1.999992612	-10.552398558 Hartree
169	C8 Val(2s)	0.859746140	-0.062228426 Hartree
170	C8 Ryd(3s)	0.000403838	1.686132881 Hartree
171	C8 Ryd(4s)	0.000004493	18.999844223 Hartree
172	C8 Val(2p)	1.096376286	-0.028787095 Hartree
173	C8 Ryd(3p)	0.001634532	1.001985072 Hartree
174	C8 Ryd(4p)	0.000311806	1.870800183 Hartree
175	C8 Ryd(5p)	0.000110766	2.723387103 Hartree
176	C8 Val(2p)	1.002925396	-0.105143357 Hartree
177	C8 Ryd(3p)	0.004963056	0.678351400 Hartree
178	C8 Ryd(5p)	0.000066261	1.091321938 Hartree
179	C8 Ryd(4p)	0.000168483	2.395913211 Hartree
180	C8 Val(2p)	1.067183105	-0.030852184 Hartree
181	C8 Ryd(3p)	0.007192108	1.215391181 Hartree
182	C8 Ryd(4p)	0.000224583	2.054336111 Hartree
183	C8 Ryd(5p)	0.000210809	2.802522692 Hartree
184	C8 Ryd(3d)	0.000268744	1.231486729 Hartree
185	C8 Ryd(4d)	0.000195321	3.448056851 Hartree
186	C8 Ryd(4d)	0.000339559	2.530409949 Hartree
187	C8 Ryd(3d)	0.000621888	3.699042773 Hartree
188	C8 Ryd(3d)	0.000373181	1.411114011 Hartree
189	C8 Ryd(4d)	0.000143662	3.669654010 Hartree
190	C8 Ryd(3d)	0.001813660	2.313056791 Hartree
191	C8 Ryd(4d)	0.000253396	3.695989224 Hartree
192	C8 Ryd(3d)	0.001176780	2.398479623 Hartree
193	C8 Ryd(4d)	0.000554514	3.652818025 Hartree
194	C9 Cor(1s)	1.999993426	-10.542845530 Hartree
195	C9 Val(2s)	0.941914536	-0.086461625 Hartree
196	C9 Ryd(3s)	0.001498446	1.251833498 Hartree
197	C9 Ryd(4s)	0.000054304	13.892326643 Hartree
198	C9 Ryd(5s)	0.000008228	7.796195184 Hartree
199	C9 Val(2p)	1.149846749	-0.051170914 Hartree
200	C9 Ryd(3p)	0.005116356	1.065253663 Hartree
201	C9 Ryd(4p)	0.000283850	0.752669195 Hartree
202	C9 Ryd(5p)	0.000053880	3.580047067 Hartree
203	C9 Val(2p)	0.996255461	-0.111189437 Hartree
204	C9 Ryd(3p)	0.001244587	0.594761729 Hartree
205	C9 Ryd(4p)	0.000353401	0.393340654 Hartree
206	C9 Ryd(5p)	0.000029170	2.802200695 Hartree
207	C9 Val(2p)	1.096597985	-0.032725664 Hartree
208	C9 Ryd(3p)	0.004226026	0.995948979 Hartree
209	C9 Ryd(4p)	0.000183232	0.904872216 Hartree
210	C9 Ryd(5p)	0.000138842	3.585382882 Hartree
211	C9 Ryd(3d)	0.000449003	1.385132439 Hartree
212	C9 Ryd(4d)	0.000015823	3.175721508 Hartree
213	C9 Ryd(3d)	0.000841321	2.276012598 Hartree
214	C9 Ryd(4d)	0.000582879	3.860580968 Hartree
215	C9 Ryd(3d)	0.000290379	1.355607805 Hartree
216	C9 Ryd(4d)	0.000088714	3.230126495 Hartree
217	C9 Ryd(3d)	0.001343572	1.829253041 Hartree
218	C9 Ryd(4d)	0.000125173	3.581640031 Hartree
219	C9 Ryd(3d)	0.001120097	2.327445198 Hartree
220	C9 Ryd(4d)	0.000222255	3.775609799 Hartree
221	C10 Cor(1s)	1.999993611	-10.543476054 Hartree
222	C10 Val(2s)	0.949097837	-0.096674076 Hartree
223	C10 Ryd(3s)	0.000866818	1.356592030 Hartree
224	C10 Ryd(4s)	0.000029542	11.473959659 Hartree
225	C10 Ryd(5s)	0.000015555	9.142847761 Hartree
226	C10 Val(2p)	1.150566029	-0.050207767 Hartree
227	C10 Ryd(3p)	0.005850078	1.123828317 Hartree
228	C10 Ryd(4p)	0.000145292	0.429630493 Hartree
229	C10 Ryd(5p)	0.000071976	3.674432715 Hartree
230	C10 Val(2p)	0.993546402	-0.111937096 Hartree
231	C10 Ryd(3p)	0.001253082	0.607225260 Hartree
232	C10 Ryd(4p)	0.000255554	0.295336438 Hartree
233	C10 Ryd(5p)	0.000021808	2.802837047 Hartree
234	C10 Val(2p)	1.092137910	-0.030376265 Hartree
235	C10 Ryd(3p)	0.004224019	0.915379187 Hartree
236	C10 Ryd(4p)	0.000221995	0.843751479 Hartree
237	C10 Ryd(5p)	0.000130343	3.549134057 Hartree
238	C10 Ryd(3d)	0.000380880	1.342362527 Hartree
239	C10 Ryd(4d)	0.000028598	3.130799992 Hartree
240	C10 Ryd(3d)	0.000745828	2.317230762 Hartree
241	C10 Ryd(4d)	0.000540817	3.818429440 Hartree
242	C10 Ryd(3d)	0.000321328	1.342720306 Hartree
243	C10 Ryd(4d)	0.000076947	3.195196454 Hartree
244	C10 Ryd(3d)	0.001214625	1.827706297 Hartree
245	C10 Ryd(4d)	0.000119649	3.577806595 Hartree
246	C10 Ryd(3d)	0.001109344	2.274846290 Hartree
247	C10 Ryd(4d)	0.000304903	3.710703615 Hartree
248	C11 Cor(1s)	1.999993706	-10.542434734 Hartree
249	C11 Val(2s)	0.950855508	-0.097006458 Hartree
250	C11 Ryd(3s)	0.000945516	1.147062000 Hartree
251	C11 Ryd(4s)	0.000023046	3.974315520 Hartree
252	C11 Ryd(5s)	0.000003496	19.243415809 Hartree
253	C11 Val(2p)	1.066339259	-0.022534666 Hartree
254	C11 Ryd(3p)	0.003452292	0.809831509 Hartree
255	C11 Ryd(4p)	0.000328449	0.868664931 Hartree
256	C11 Ryd(5p)	0.000117221	3.390250170 Hartree
257	C11 Val(2p)	1.002017969	-0.112480155 Hartree
258	C11 Ryd(3p)	0.001305286	0.606308631 Hartree
259	C11 Ryd(4p)	0.000333732	0.285273908 Hartree
260	C11 Ryd(5p)	0.000020857	2.793993418 Hartree
261	C11 Val(2p)	1.177869495	-0.058797362 Hartree
262	C11 Ryd(3p)	0.006090313	1.202339640 Hartree
263	C11 Ryd(4p)	0.000215782	0.316894598 Hartree
264	C11 Ryd(5p)	0.000046290	3.747232157 Hartree
265	C11 Ryd(3d)	0.000275956	1.388147379 Hartree
266	C11 Ryd(4d)	0.000090924	3.151012031 Hartree
267	C11 Ryd(3d)	0.000866630	2.243357734 Hartree
268	C11 Ryd(4d)	0.000289449	3.759065226 Hartree
269	C11 Ryd(3d)	0.000414375	1.431085950 Hartree
270	C11 Ryd(4d)	0.000011682	3.041888982 Hartree
271	C11 Ryd(3d)	0.001353590	2.356847198 Hartree
272	C11 Ryd(4d)	0.000208227	3.568980679 Hartree
273	C11 Ryd(3d)	0.000751258	1.888128821 Hartree
274	C11 Ryd(4d)	0.000501776	3.758145692 Hartree
275	C12 Cor(1s)	1.999993611	-10.543476054 Hartree
276	C12 Val(2s)	0.949097837	-0.096674076 Hartree
277	C12 Ryd(3s)	0.000866818	1.356592007 Hartree
278	C12 Ryd(4s)	0.000029542	11.473992051 Hartree
279	C12 Ryd(5s)	0.000015555	9.142815658 Hartree
280	C12 Val(2p)	1.150566029	-0.050207767 Hartree
281	C12 Ryd(3p)	0.005850078	1.123828317 Hartree
282	C12 Ryd(4p)	0.000145292	0.429630494 Hartree
283	C12 Ryd(5p)	0.000071976	3.674432714 Hartree
284	C12 Val(2p)	0.993546402	-0.111937096 Hartree
285	C12 Ryd(3p)	0.001253082	0.607225260 Hartree
286	C12 Ryd(4p)	0.000255554	0.295336439 Hartree
287	C12 Ryd(5p)	0.000021808	2.802837046 Hartree
288	C12 Val(2p)	1.092137910	-0.030376265 Hartree
289	C12 Ryd(3p)	0.004224019	0.915379186 Hartree
290	C12 Ryd(4p)	0.000221995	0.843751482 Hartree
291	C12 Ryd(5p)	0.000130343	3.549134055 Hartree
292	C12 Ryd(3d)	0.000380880	1.342362527 Hartree
293	C12 Ryd(4d)	0.000028598	3.130799992 Hartree
294	C12 Ryd(3d)	0.000745828	2.317230762 Hartree
295	C12 Ryd(4d)	0.000540817	3.818429440 Hartree
296	C12 Ryd(3d)	0.000321328	1.342720306 Hartree
297	C12 Ryd(4d)	0.000076947	3.195196454 Hartree
298	C12 Ryd(3d)	0.001214625	1.827706297 Hartree
299	C12 Ryd(4d)	0.000119649	3.577806595 Hartree
300	C12 Ryd(3d)	0.001109344	2.274846290 Hartree
301	C12 Ryd(4d)	0.000304903	3.710703615 Hartree
302	C13 Cor(1s)	1.999993426	-10.542845530 Hartree
303	C13 Val(2s)	0.941914536	-0.086461626 Hartree
304	C13 Ryd(3s)	0.001498446	1.251833475 Hartree
305	C13 Ryd(4s)	0.000054304	13.892312334 Hartree
306	C13 Ryd(5s)	0.000008228	7.796209523 Hartree
307	C13 Val(2p)	1.149846749	-0.051170914 Hartree
308	C13 Ryd(3p)	0.005116356	1.065253663 Hartree
309	C13 Ryd(4p)	0.000283850	0.752669191 Hartree
310	C13 Ryd(5p)	0.000053880	3.580047069 Hartree
311	C13 Val(2p)	0.996255461	-0.111189437 Hartree
312	C13 Ryd(3p)	0.001244587	0.594761729 Hartree
313	C13 Ryd(4p)	0.000353401	0.393340651 Hartree
314	C13 Ryd(5p)	0.000029170	2.802200698 Hartree
315	C13 Val(2p)	1.096597985	-0.032725664 Hartree
316	C13 Ryd(3p)	0.004226026	0.995948979 Hartree
317	C13 Ryd(4p)	0.000183232	0.904872211 Hartree
318	C13 Ryd(5p)	0.000138842	3.585382887 Hartree
319	C13 Ryd(3d)	0.000449003	1.385132439 Hartree
320	C13 Ryd(4d)	0.000015823	3.175721508 Hartree
321	C13 Ryd(3d)	0.000841321	2.276012598 Hartree
322	C13 Ryd(4d)	0.000582879	3.860580968 Hartree
323	C13 Ryd(3d)	0.000290379	1.355607805 Hartree
324	C13 Ryd(4d)	0.000088714	3.230126495 Hartree
325	C13 Ryd(3d)	0.001343572	1.829253041 Hartree
326	C13 Ryd(4d)	0.000125173	3.581640031 Hartree
327	C13 Ryd(3d)	0.001120097	2.327445198 Hartree
328	C13 Ryd(4d)	0.000222255	3.775609799 Hartree
329	H14 Val(1s)	0.780301901	0.084127370 Hartree
330	H14 Ryd(2s)	0.000537926	0.792260001 Hartree
331	H14 Ryd(3s)	0.000129897	2.438955145 Hartree
332	H14 Ryd(2p)	0.000531863	2.533705765 Hartree
333	H14 Ryd(2p)	0.000091790	1.871068265 Hartree
334	H14 Ryd(2p)	0.000207013	2.388276881 Hartree
335	H15 Val(1s)	0.785400513	0.078739604 Hartree
336	H15 Ryd(2s)	0.000771812	0.935944369 Hartree
337	H15 Ryd(3s)	0.000095746	2.383183688 Hartree
338	H15 Ryd(2p)	0.000539628	2.518850123 Hartree
339	H15 Ryd(2p)	0.000083367	1.849343469 Hartree
340	H15 Ryd(2p)	0.000187387	2.373082088 Hartree
341	H16 Val(1s)	0.786367763	0.078976080 Hartree
342	H16 Ryd(2s)	0.000651800	0.836916875 Hartree
343	H16 Ryd(3s)	0.000093419	2.359296894 Hartree
344	H16 Ryd(2p)	0.000057560	2.283871889 Hartree
345	H16 Ryd(2p)	0.000077335	1.835622567 Hartree
346	H16 Ryd(2p)	0.000720449	2.586587006 Hartree
347	H17 Val(1s)	0.785400513	0.078739604 Hartree
348	H17 Ryd(2s)	0.000771812	0.935944369 Hartree
349	H17 Ryd(3s)	0.000095746	2.383183688 Hartree
350	H17 Ryd(2p)	0.000539628	2.518850123 Hartree
351	H17 Ryd(2p)	0.000083367	1.849343469 Hartree
352	H17 Ryd(2p)	0.000187387	2.373082088 Hartree
353	H18 Val(1s)	0.780301901	0.084127370 Hartree
354	H18 Ryd(2s)	0.000537926	0.792260001 Hartree
355	H18 Ryd(3s)	0.000129897	2.438955145 Hartree
356	H18 Ryd(2p)	0.000531863	2.533705765 Hartree
357	H18 Ryd(2p)	0.000091790	1.871068265 Hartree
358	H18 Ryd(2p)	0.000207013	2.388276881 Hartree
359	H19 Val(1s)	0.780301901	0.084127370 Hartree
360	H19 Ryd(2s)	0.000537926	0.792260000 Hartree
361	H19 Ryd(3s)	0.000129897	2.438955145 Hartree
362	H19 Ryd(2p)	0.000091790	1.871068265 Hartree
363	H19 Ryd(2p)	0.000531863	2.533705765 Hartree
364	H19 Ryd(2p)	0.000207013	2.388276881 Hartree
365	H20 Val(1s)	0.785400513	0.078739604 Hartree
366	H20 Ryd(2s)	0.000771812	0.935944368 Hartree
367	H20 Ryd(3s)	0.000095746	2.383183687 Hartree
368	H20 Ryd(2p)	0.000083367	1.849343469 Hartree
369	H20 Ryd(2p)	0.000539628	2.518850124 Hartree
370	H20 Ryd(2p)	0.000187387	2.373082088 Hartree
371	H21 Val(1s)	0.786367763	0.078976080 Hartree
372	H21 Ryd(2s)	0.000651800	0.836916875 Hartree
373	H21 Ryd(3s)	0.000093419	2.359296894 Hartree
374	H21 Ryd(2p)	0.000077335	1.835622567 Hartree
375	H21 Ryd(2p)	0.000057560	2.283871889 Hartree
376	H21 Ryd(2p)	0.000720449	2.586587006 Hartree
377	H22 Val(1s)	0.785400513	0.078739604 Hartree
378	H22 Ryd(2s)	0.000771812	0.935944369 Hartree
379	H22 Ryd(3s)	0.000095746	2.383183687 Hartree
380	H22 Ryd(2p)	0.000083367	1.849343469 Hartree
381	H22 Ryd(2p)	0.000539628	2.518850123 Hartree
382	H22 Ryd(2p)	0.000187387	2.373082088 Hartree
383			********** Hartree
384			********** Hartree

Natural Hybrid Orbitals

Display Range		- / 384
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993611	-10.543476054 Hartree
2	CR(1)C2 s(100.00%)	1.999993706	-10.542434734 Hartree
3	CR(1)C3 s(100.00%)	1.999993611	-10.543476054 Hartree
4	CR(1)C4 s(100.00%)	1.999993426	-10.542845530 Hartree
5	CR(1)C5 s(100.00%)	1.999992612	-10.552398558 Hartree
6	CR(1)C6 s(100.00%)	1.999993426	-10.542845530 Hartree
7	CR(1)C8 s(100.00%)	1.999992612	-10.552398558 Hartree
8	CR(1)C9 s(100.00%)	1.999993426	-10.542845530 Hartree
9	CR(1)C10 s(100.00%)	1.999993611	-10.543476054 Hartree
10	CR(1)C11 s(100.00%)	1.999993706	-10.542434734 Hartree
11	CR(1)C12 s(100.00%)	1.999993611	-10.543476054 Hartree
12	CR(1)C13 s(100.00%)	1.999993426	-10.542845530 Hartree
13	BD(1)C1(C2) 1s(35.99%)p1.78(63.89%)d0.00(0.11%)	0.997640879	-0.015987849 Hartree
14	BD(1)C2(C1) 2s(35.93%)p1.78(63.95%)d0.00(0.12%)	0.996908820	-0.015309989 Hartree
15	BD(1)C1(C6) 1s(36.04%)p1.77(63.84%)d0.00(0.12%)	0.992300725	-0.012973586 Hartree
16	BD(1)C6(C1) 6s(35.91%)p1.78(63.96%)d0.00(0.13%)	1.000252146	-0.016934622 Hartree
17	BD(2)C1(C6) 1s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.994340069	-0.113168965 Hartree
18	BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.997021521	-0.112390926 Hartree
19	BD(1)C1(H22) 1s(27.80%)p2.60(72.17%)d0.00(0.04%)	1.208932010	-0.130315612 Hartree
20	BD(1)H22(C1) 22s(99.94%)p0.00(0.06%)	0.785920875	0.079734400 Hartree
21	BD(1)C2(C3) 2s(35.93%)p1.78(63.95%)d0.00(0.12%)	0.996908820	-0.015309989 Hartree
22	BD(1)C3(C2) 3s(35.99%)p1.78(63.89%)d0.00(0.11%)	0.997640879	-0.015987848 Hartree
23	BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.002943324	-0.114056681 Hartree
24	BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.994359122	-0.113270860 Hartree
25	BD(1)C2(H21) 2s(27.98%)p2.57(71.99%)d0.00(0.04%)	1.208276953	-0.129374831 Hartree
26	BD(1)H21(C2) 21s(99.94%)p0.00(0.06%)	0.786918397	0.079768056 Hartree
27	BD(1)C3(C4) 3s(36.04%)p1.77(63.84%)d0.00(0.12%)	0.992300725	-0.012973586 Hartree
28	BD(1)C4(C3) 4s(35.91%)p1.78(63.96%)d0.00(0.13%)	1.000252146	-0.016934622 Hartree
29	BD(1)C3(H20) 3s(27.80%)p2.60(72.17%)d0.00(0.04%)	1.208932010	-0.130315611 Hartree
30	BD(1)H20(C3) 20s(99.94%)p0.00(0.06%)	0.785920875	0.079734400 Hartree
31	BD(1)C4(C5) 4s(36.10%)p1.77(63.78%)d0.00(0.13%)	0.981013330	-0.005763610 Hartree
32	BD(1)C5(C4) 5s(34.08%)p1.93(65.82%)d0.00(0.11%)	1.013725331	-0.026824082 Hartree
33	BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.996949650	-0.112006635 Hartree
34	BD(2)C5(C4) 5s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.003365403	-0.106532293 Hartree
35	BD(1)C4(H19) 4s(27.84%)p2.59(72.12%)d0.00(0.04%)	1.213834081	-0.129346396 Hartree
36	BD(1)H19(C4) 19s(99.94%)p0.00(0.06%)	0.780832429	0.085335018 Hartree
37	BD(1)C5(C6) 5s(34.08%)p1.93(65.82%)d0.00(0.11%)	1.013725331	-0.026824082 Hartree
38	BD(1)C6(C5) 6s(36.10%)p1.77(63.78%)d0.00(0.13%)	0.981013330	-0.005763610 Hartree
39	BD(1)C5(C8) 5s(31.63%)p2.16(68.29%)d0.00(0.08%)	0.999352545	-0.051966051 Hartree
40	BD(1)C8(C5) 8s(31.63%)p2.16(68.29%)d0.00(0.08%)	0.999352545	-0.051966051 Hartree
41	BD(1)C6(H7) 6s(27.84%)p2.59(72.12%)d0.00(0.04%)	1.213834081	-0.129346397 Hartree
42	BD(1)H7(C6) 7s(99.94%)p0.00(0.06%)	0.780832429	0.085335018 Hartree
43	BD(1)C8(C9) 8s(34.08%)p1.93(65.82%)d0.00(0.11%)	1.013725331	-0.026824082 Hartree
44	BD(1)C9(C8) 9s(36.10%)p1.77(63.78%)d0.00(0.13%)	0.981013330	-0.005763610 Hartree
45	BD(1)C8(C13) 8s(34.08%)p1.93(65.82%)d0.00(0.11%)	1.013725331	-0.026824082 Hartree
46	BD(1)C13(C8) 13s(36.10%)p1.77(63.78%)d0.00(0.13%)	0.981013330	-0.005763610 Hartree
47	BD(2)C8(C13) 8s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.003365403	-0.106532293 Hartree
48	BD(2)C13(C8) 13s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.996949650	-0.112006635 Hartree
49	BD(1)C9(C10) 9s(35.91%)p1.78(63.96%)d0.00(0.13%)	1.000252146	-0.016934623 Hartree
50	BD(1)C10(C9) 10s(36.04%)p1.77(63.84%)d0.00(0.12%)	0.992300725	-0.012973586 Hartree
51	BD(2)C9(C10) 9s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.997021521	-0.112390926 Hartree
52	BD(2)C10(C9) 10s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.994340069	-0.113168965 Hartree
53	BD(1)C9(H18) 9s(27.84%)p2.59(72.12%)d0.00(0.04%)	1.213834081	-0.129346397 Hartree
54	BD(1)H18(C9) 18s(99.94%)p0.00(0.06%)	0.780832429	0.085335018 Hartree
55	BD(1)C10(C11) 10s(35.99%)p1.78(63.89%)d0.00(0.11%)	0.997640879	-0.015987848 Hartree
56	BD(1)C11(C10) 11s(35.93%)p1.78(63.95%)d0.00(0.12%)	0.996908820	-0.015309989 Hartree
57	BD(1)C10(H17) 10s(27.80%)p2.60(72.17%)d0.00(0.04%)	1.208932010	-0.130315611 Hartree
58	BD(1)H17(C10) 17s(99.94%)p0.00(0.06%)	0.785920875	0.079734400 Hartree
59	BD(1)C11(C12) 11s(35.93%)p1.78(63.95%)d0.00(0.12%)	0.996908820	-0.015309989 Hartree
60	BD(1)C12(C11) 12s(35.99%)p1.78(63.89%)d0.00(0.11%)	0.997640879	-0.015987848 Hartree
61	BD(2)C11(C12) 11s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.002943324	-0.114056681 Hartree
62	BD(2)C12(C11) 12s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.994359122	-0.113270860 Hartree
63	BD(1)C11(H16) 11s(27.98%)p2.57(71.99%)d0.00(0.04%)	1.208276953	-0.129374831 Hartree
64	BD(1)H16(C11) 16s(99.94%)p0.00(0.06%)	0.786918397	0.079768056 Hartree
65	BD(1)C12(C13) 12s(36.04%)p1.77(63.84%)d0.00(0.12%)	0.992300725	-0.012973586 Hartree
66	BD(1)C13(C12) 13s(35.91%)p1.78(63.96%)d0.00(0.13%)	1.000252146	-0.016934623 Hartree
67	BD(1)C12(H15) 12s(27.80%)p2.60(72.17%)d0.00(0.04%)	1.208932010	-0.130315611 Hartree
68	BD(1)H15(C12) 15s(99.94%)p0.00(0.06%)	0.785920875	0.079734400 Hartree
69	BD(1)C13(H14) 13s(27.84%)p2.59(72.12%)d0.00(0.04%)	1.213834081	-0.129346397 Hartree
70	BD(1)H14(C13) 14s(99.94%)p0.00(0.06%)	0.780832429	0.085335018 Hartree
71	RY(1)C1 s(0.07%)p99.99(87.58%)d99.99(12.34%)	0.006046215	1.369681068 Hartree
72	RY(2)C1 s(0.11%)p99.99(99.07%)d7.23(0.81%)	0.001490799	1.450097555 Hartree
73	RY(3)C1 s(0.00%)p1.00(86.96%)d0.15(13.04%)	0.001082716	0.467849106 Hartree
74	RY(4)C1 s(42.77%)p0.13(5.36%)d1.21(51.87%)	0.000447018	2.157471346 Hartree
75	RY(5)C1 s(0.00%)p1.00(3.86%)d24.91(96.14%)	0.000443507	2.304271040 Hartree
76	RY(6)C1 s(0.02%)p99.99(25.26%)d99.99(74.72%)	0.000286489	2.953429106 Hartree
77	RY(7)C1 s(3.27%)p4.10(13.40%)d25.52(83.33%)	0.000099461	2.239240883 Hartree
78	RY(8)C1 s(37.62%)p1.28(48.06%)d0.38(14.32%)	0.000060745	6.595296638 Hartree
79	RY(9)C1 s(40.64%)p0.54(22.07%)d0.92(37.29%)	0.000039637	2.048414793 Hartree
80	RY(10)C1 s(55.94%)p0.71(39.52%)d0.08(4.54%)	0.000018980	4.290991345 Hartree
81	RY(11)C1 s(0.00%)p1.00(54.08%)d0.85(45.92%)	0.000016735	0.997834926 Hartree
82	RY(12)C1 s(35.05%)p0.78(27.18%)d1.08(37.78%)	0.000012098	3.979337543 Hartree
83	RY(13)C1 s(33.43%)p0.69(22.91%)d1.31(43.66%)	0.000008871	4.404066052 Hartree
84	RY(14)C1 s(3.98%)p12.86(51.13%)d11.29(44.89%)	0.000005813	2.596587411 Hartree
85	RY(15)C1 s(0.00%)p1.00(36.89%)d1.71(63.11%)	0.000000052	1.474120301 Hartree
86	RY(16)C1 s(13.59%)p1.79(24.40%)d4.56(62.01%)	0.000000612	4.627393928 Hartree
87	RY(17)C1 s(0.00%)p1.00(28.37%)d2.53(71.63%)	0.000000967	1.971959094 Hartree
88	RY(18)C1 s(5.91%)p10.46(61.88%)d5.45(32.21%)	0.000001424	2.492017284 Hartree
89	RY(19)C1 s(13.11%)p2.35(30.86%)d4.27(56.03%)	0.000000746	4.289862308 Hartree
90	RY(20)C1 s(14.66%)p2.82(41.41%)d3.00(43.93%)	0.000000039	4.524412500 Hartree
91	RY(21)C1 s(0.00%)p1.00(85.53%)d0.17(14.47%)	0.000000550	2.180425706 Hartree
92	RY(22)C1 s(0.00%)p1.00(4.36%)d21.95(95.64%)	0.000000001	3.321249718 Hartree
93	RY(1)C2 s(0.29%)p99.99(89.24%)d35.68(10.46%)	0.005560579	1.344967580 Hartree
94	RY(2)C2 s(0.00%)p1.00(98.98%)d0.01(1.02%)	0.001443476	1.465235601 Hartree
95	RY(3)C2 s(0.00%)p1.00(87.90%)d0.14(12.10%)	0.001095660	0.420692711 Hartree
96	RY(4)C2 s(35.24%)p0.10(3.57%)d1.74(61.19%)	0.000569382	2.078872912 Hartree
97	RY(5)C2 s(0.00%)p1.00(0.29%)d99.99(99.71%)	0.000429417	2.453996457 Hartree
98	RY(6)C2 s(0.00%)p1.00(40.73%)d1.46(59.27%)	0.000359633	2.086629608 Hartree
99	RY(7)C2 s(6.05%)p3.14(18.97%)d12.40(74.99%)	0.000081455	2.620715547 Hartree
100	RY(8)C2 s(31.55%)p1.68(53.15%)d0.48(15.30%)	0.000059755	1.785088063 Hartree
101	RY(9)C2 s(0.00%)p1.00(85.69%)d0.17(14.31%)	0.000054149	1.912479323 Hartree
102	RY(10)C2 s(55.83%)p0.18(10.29%)d0.61(33.88%)	0.000016560	2.049339516 Hartree
103	RY(11)C2 s(0.00%)p1.00(1.12%)d88.28(98.88%)	0.000009002	2.572790722 Hartree
104	RY(12)C2 s(20.54%)p0.23(4.69%)d3.64(74.78%)	0.000006196	5.540163949 Hartree
105	RY(13)C2 s(19.40%)p2.80(54.28%)d1.36(26.32%)	0.000001576	3.774030221 Hartree
106	RY(14)C2 s(0.00%)p1.00(88.99%)d0.12(11.01%)	0.000002068	0.613674977 Hartree
107	RY(15)C2 s(0.00%)p1.00(94.42%)d0.06(5.58%)	0.000000033	2.690302094 Hartree
108	RY(16)C2 s(15.44%)p2.93(45.22%)d2.55(39.34%)	0.000000026	2.989482969 Hartree
109	RY(17)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000268	2.078455261 Hartree
110	RY(18)C2 s(0.00%)p1.00(8.98%)d10.13(91.02%)	0.000000010	2.819188553 Hartree
111	RY(19)C2 s(0.00%)p1.00(19.46%)d4.14(80.54%)	0.000000001	1.622976774 Hartree
112	RY(20)C2 s(0.00%)p1.00(73.56%)d0.36(26.44%)	0.000000576	3.018502197 Hartree
113	RY(21)C2 s(31.91%)p0.60(19.11%)d1.54(48.98%)	0.000000472	2.888570591 Hartree
114	RY(22)C2 s(83.93%)p0.02(1.50%)d0.17(14.57%)	0.000000168	16.129319089 Hartree
115	RY(1)C3 s(0.07%)p99.99(87.58%)d99.99(12.34%)	0.006046215	1.369681067 Hartree
116	RY(2)C3 s(0.11%)p99.99(99.07%)d7.23(0.81%)	0.001490799	1.450097562 Hartree
117	RY(3)C3 s(0.00%)p1.00(88.56%)d0.13(11.44%)	0.001047012	0.429027581 Hartree
118	RY(4)C3 s(0.00%)p1.00(2.19%)d44.56(97.81%)	0.000460150	2.344280316 Hartree
119	RY(5)C3 s(42.77%)p0.13(5.36%)d1.21(51.87%)	0.000447018	2.157471287 Hartree
120	RY(6)C3 s(0.02%)p99.99(25.26%)d99.99(74.72%)	0.000286489	2.953429114 Hartree
121	RY(7)C3 s(3.27%)p4.10(13.40%)d25.52(83.33%)	0.000099461	2.239240865 Hartree
122	RY(8)C3 s(37.62%)p1.28(48.06%)d0.38(14.32%)	0.000060745	6.595297689 Hartree
123	RY(9)C3 s(40.64%)p0.54(22.07%)d0.92(37.29%)	0.000039637	2.048411923 Hartree
124	RY(10)C3 s(55.94%)p0.71(39.52%)d0.08(4.54%)	0.000018980	4.291030176 Hartree
125	RY(11)C3 s(0.00%)p1.00(54.13%)d0.85(45.87%)	0.000016744	0.996342314 Hartree
126	RY(12)C3 s(35.05%)p0.78(27.18%)d1.08(37.78%)	0.000012098	3.979285682 Hartree
127	RY(13)C3 s(33.43%)p0.69(22.91%)d1.31(43.66%)	0.000008871	4.404059620 Hartree
128	RY(14)C3 s(3.98%)p12.86(51.13%)d11.29(44.89%)	0.000005813	2.596589680 Hartree
129	RY(15)C3 s(0.00%)p1.00(36.89%)d1.71(63.11%)	0.000000052	1.474049258 Hartree
130	RY(16)C3 s(13.59%)p1.79(24.39%)d4.56(62.01%)	0.000000612	4.627473202 Hartree
131	RY(17)C3 s(0.00%)p1.00(28.38%)d2.52(71.62%)	0.000000966	1.972737712 Hartree
132	RY(18)C3 s(5.91%)p10.46(61.88%)d5.45(32.21%)	0.000001424	2.492014583 Hartree
133	RY(19)C3 s(13.11%)p2.35(30.86%)d4.27(56.03%)	0.000000746	4.289765899 Hartree
134	RY(20)C3 s(14.66%)p2.82(41.41%)d3.00(43.93%)	0.000000039	4.524449835 Hartree
135	RY(21)C3 s(0.00%)p1.00(85.53%)d0.17(14.47%)	0.000000550	2.180127162 Hartree
136	RY(22)C3 s(0.00%)p1.00(4.36%)d21.95(95.64%)	0.000000001	3.321247444 Hartree
137	RY(1)C4 s(0.56%)p99.99(88.84%)d19.01(10.60%)	0.005742164	1.398022924 Hartree
138	RY(2)C4 s(5.48%)p15.79(86.47%)d1.47(8.06%)	0.001854014	1.150544785 Hartree
139	RY(3)C4 s(0.00%)p1.00(84.45%)d0.18(15.55%)	0.001296863	0.560688932 Hartree
140	RY(4)C4 s(63.77%)p0.20(12.63%)d0.37(23.59%)	0.000707160	1.980383902 Hartree
141	RY(5)C4 s(0.00%)p1.00(19.07%)d4.24(80.93%)	0.000454989	2.035787345 Hartree
142	RY(6)C4 s(9.20%)p3.71(34.17%)d6.15(56.63%)	0.000266773	2.590874005 Hartree
143	RY(7)C4 s(10.03%)p6.25(62.68%)d2.72(27.29%)	0.000176486	3.951219690 Hartree
144	RY(8)C4 s(10.91%)p2.30(25.10%)d5.87(63.99%)	0.000156690	2.726846202 Hartree
145	RY(9)C4 s(2.10%)p8.80(18.52%)d37.72(79.38%)	0.000101748	1.776218328 Hartree
146	RY(10)C4 s(0.00%)p1.00(49.07%)d1.04(50.93%)	0.000019532	1.072328632 Hartree
147	RY(11)C4 s(3.13%)p18.44(57.78%)d12.48(39.09%)	0.000018978	3.258989608 Hartree
148	RY(12)C4 s(25.23%)p1.21(30.43%)d1.76(44.34%)	0.000015281	5.094842487 Hartree
149	RY(13)C4 s(18.51%)p2.22(41.14%)d2.18(40.34%)	0.000007534	2.428275122 Hartree
150	RY(14)C4 s(36.76%)p0.50(18.26%)d1.22(44.98%)	0.000006896	5.201160875 Hartree
151	RY(15)C4 s(0.00%)p1.00(14.75%)d5.78(85.25%)	0.000003954	1.261543155 Hartree
152	RY(16)C4 s(32.84%)p1.67(54.96%)d0.37(12.20%)	0.000002590	1.776067136 Hartree
153	RY(17)C4 s(0.00%)p1.00(85.72%)d0.17(14.28%)	0.000001180	2.869691635 Hartree
154	RY(18)C4 s(0.00%)p1.00(9.82%)d9.19(90.18%)	0.000000048	3.268741514 Hartree
155	RY(19)C4 s(0.00%)p1.00(37.16%)d1.69(62.84%)	0.000000322	1.868927311 Hartree
156	RY(20)C4 s(3.60%)p10.48(37.74%)d16.29(58.66%)	0.000000246	3.466862953 Hartree
157	RY(21)C4 s(36.99%)p0.52(19.11%)d1.19(43.89%)	0.000001091	5.330051048 Hartree
158	RY(22)C4 s(41.03%)p0.30(12.30%)d1.14(46.67%)	0.000000519	9.326397977 Hartree
159	RY(1)C5 s(0.62%)p99.99(91.19%)d13.25(8.20%)	0.007820010	1.267474658 Hartree
160	RY(2)C5 s(0.00%)p1.00(97.56%)d0.03(2.44%)	0.004886665	0.736405203 Hartree
161	RY(3)C5 s(0.00%)p1.00(94.49%)d0.06(5.51%)	0.001349061	1.839026253 Hartree
162	RY(4)C5 s(0.26%)p23.13(5.96%)d99.99(93.79%)	0.000612822	2.804150537 Hartree
163	RY(5)C5 s(0.00%)p1.00(0.14%)d99.99(99.86%)	0.000524298	2.360647399 Hartree
164	RY(6)C5 s(47.59%)p0.47(22.58%)d0.63(29.83%)	0.000512584	2.653412429 Hartree
165	RY(7)C5 s(0.00%)p1.00(26.91%)d2.72(73.09%)	0.000482749	3.385178170 Hartree
166	RY(8)C5 s(0.00%)p1.00(28.77%)d2.48(71.23%)	0.000258002	1.105083566 Hartree
167	RY(9)C5 s(31.29%)p1.58(49.46%)d0.62(19.25%)	0.000181895	2.613503504 Hartree
168	RY(10)C5 s(0.00%)p1.00(1.20%)d82.35(98.80%)	0.000172523	2.305158256 Hartree
169	RY(11)C5 s(12.31%)p2.19(26.97%)d4.93(60.72%)	0.000092339	1.955908367 Hartree
170	RY(12)C5 s(0.00%)p1.00(98.47%)d0.02(1.53%)	0.000069562	1.187484913 Hartree
171	RY(13)C5 s(0.00%)p1.00(38.46%)d1.60(61.54%)	0.000042864	2.569041023 Hartree
172	RY(14)C5 s(0.66%)p99.98(65.52%)d51.62(33.83%)	0.000035553	2.835474622 Hartree
173	RY(15)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000019905	2.314486616 Hartree
174	RY(16)C5 s(8.18%)p4.51(36.91%)d6.71(54.91%)	0.000019463	2.665287536 Hartree
175	RY(17)C5 s(0.00%)p1.00(73.26%)d0.36(26.74%)	0.000005430	1.651644194 Hartree
176	RY(18)C5 s(3.31%)p0.15(0.51%)d29.05(96.18%)	0.000004718	3.644762413 Hartree
177	RY(19)C5 s(0.00%)p1.00(61.85%)d0.62(38.15%)	0.000001537	3.189979086 Hartree
178	RY(20)C5 s(96.02%)p0.01(0.95%)d0.03(3.03%)	0.000000462	18.369670261 Hartree
179	RY(21)C5 s(0.00%)p1.00(78.96%)d0.27(21.04%)	0.000001314	3.101450581 Hartree
180	RY(1)C6 s(0.56%)p99.99(88.84%)d19.01(10.60%)	0.005742164	1.398022934 Hartree
181	RY(2)C6 s(5.48%)p15.79(86.47%)d1.47(8.06%)	0.001854014	1.150544966 Hartree
182	RY(3)C6 s(0.00%)p1.00(87.26%)d0.15(12.74%)	0.001188233	0.504472828 Hartree
183	RY(4)C6 s(63.77%)p0.20(12.63%)d0.37(23.59%)	0.000707160	1.980384450 Hartree
184	RY(5)C6 s(0.00%)p1.00(16.30%)d5.13(83.70%)	0.000491744	2.093805650 Hartree
185	RY(6)C6 s(9.20%)p3.71(34.17%)d6.15(56.63%)	0.000266773	2.590874088 Hartree
186	RY(7)C6 s(10.03%)p6.25(62.68%)d2.72(27.29%)	0.000176486	3.951220392 Hartree
187	RY(8)C6 s(10.91%)p2.30(25.10%)d5.87(63.99%)	0.000156690	2.726846167 Hartree
188	RY(9)C6 s(2.10%)p8.80(18.52%)d37.72(79.38%)	0.000101748	1.776218309 Hartree
189	RY(10)C6 s(0.00%)p1.00(49.06%)d1.04(50.94%)	0.000019532	1.072357374 Hartree
190	RY(11)C6 s(3.13%)p18.44(57.78%)d12.48(39.09%)	0.000018978	3.258988603 Hartree
191	RY(12)C6 s(25.23%)p1.21(30.43%)d1.76(44.34%)	0.000015281	5.094840623 Hartree
192	RY(13)C6 s(36.76%)p0.50(18.26%)d1.22(44.98%)	0.000006896	5.201154022 Hartree
193	RY(14)C6 s(18.51%)p2.22(41.14%)d2.18(40.34%)	0.000007534	2.428274266 Hartree
194	RY(15)C6 s(0.00%)p1.00(14.72%)d5.79(85.28%)	0.000003959	1.260498859 Hartree
195	RY(16)C6 s(32.84%)p1.67(54.96%)d0.37(12.20%)	0.000002590	1.776070293 Hartree
196	RY(17)C6 s(0.00%)p1.00(85.72%)d0.17(14.28%)	0.000001179	2.869521771 Hartree
197	RY(18)C6 s(0.00%)p1.00(9.82%)d9.19(90.18%)	0.000000048	3.268751945 Hartree
198	RY(19)C6 s(0.00%)p1.00(37.16%)d1.69(62.84%)	0.000000322	1.868684388 Hartree
199	RY(20)C6 s(41.03%)p0.30(12.30%)d1.14(46.67%)	0.000000519	9.326439734 Hartree
200	RY(21)C6 s(3.60%)p10.48(37.74%)d16.29(58.66%)	0.000000246	3.466871989 Hartree
201	RY(22)C6 s(36.99%)p0.52(19.11%)d1.19(43.89%)	0.000001091	5.330004762 Hartree
202	RY(1)H7 s(92.03%)p0.09(7.97%)	0.000573882	1.037662540 Hartree
203	RY(2)H7 s(59.76%)p0.67(40.24%)	0.000196823	2.624734843 Hartree
204	RY(3)H7 s(0.00%)p1.00(100.00%)	0.000091790	1.871068265 Hartree
205	RY(4)H7 s(10.17%)p8.83(89.83%)	0.000059760	2.234129795 Hartree
206	RY(5)H7 s(38.09%)p1.63(61.91%)	0.000045707	2.255462965 Hartree
207	RY(1)C8 s(0.62%)p99.99(91.19%)d13.25(8.20%)	0.007820010	1.267474658 Hartree
208	RY(2)C8 s(0.00%)p1.00(97.56%)d0.03(2.44%)	0.004886665	0.736405203 Hartree
209	RY(3)C8 s(0.00%)p1.00(94.49%)d0.06(5.51%)	0.001349061	1.839026235 Hartree
210	RY(4)C8 s(0.26%)p23.13(5.96%)d99.99(93.79%)	0.000612822	2.804150544 Hartree
211	RY(5)C8 s(0.00%)p1.00(0.14%)d99.99(99.86%)	0.000524298	2.360647398 Hartree
212	RY(6)C8 s(47.59%)p0.47(22.58%)d0.63(29.83%)	0.000512584	2.653412446 Hartree
213	RY(7)C8 s(0.00%)p1.00(26.91%)d2.72(73.09%)	0.000482749	3.385178168 Hartree
214	RY(8)C8 s(0.00%)p1.00(28.77%)d2.48(71.23%)	0.000258002	1.105083567 Hartree
215	RY(9)C8 s(31.29%)p1.58(49.46%)d0.62(19.25%)	0.000181895	2.613503461 Hartree
216	RY(10)C8 s(0.00%)p1.00(1.20%)d82.35(98.80%)	0.000172523	2.305158255 Hartree
217	RY(11)C8 s(12.31%)p2.19(26.97%)d4.93(60.72%)	0.000092339	1.955908401 Hartree
218	RY(12)C8 s(0.00%)p1.00(98.47%)d0.02(1.53%)	0.000069562	1.187484832 Hartree
219	RY(13)C8 s(0.00%)p1.00(38.46%)d1.60(61.54%)	0.000042864	2.569041024 Hartree
220	RY(14)C8 s(0.66%)p99.98(65.52%)d51.62(33.83%)	0.000035553	2.835474585 Hartree
221	RY(15)C8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000019905	2.314486616 Hartree
222	RY(16)C8 s(8.18%)p4.51(36.91%)d6.71(54.91%)	0.000019463	2.665287316 Hartree
223	RY(17)C8 s(3.31%)p0.15(0.51%)d29.05(96.18%)	0.000004718	3.644761872 Hartree
224	RY(18)C8 s(0.00%)p1.00(73.26%)d0.36(26.74%)	0.000005430	1.651644178 Hartree
225	RY(19)C8 s(0.00%)p1.00(78.96%)d0.27(21.04%)	0.000001314	3.101450566 Hartree
226	RY(20)C8 s(0.00%)p1.00(61.85%)d0.62(38.15%)	0.000001537	3.189979100 Hartree
227	RY(21)C8 s(96.02%)p0.01(0.95%)d0.03(3.03%)	0.000000462	18.369671000 Hartree
228	RY(1)C9 s(0.56%)p99.99(88.84%)d19.01(10.60%)	0.005742164	1.398022923 Hartree
229	RY(2)C9 s(5.48%)p15.79(86.47%)d1.47(8.06%)	0.001854014	1.150544898 Hartree
230	RY(3)C9 s(0.00%)p1.00(87.26%)d0.15(12.74%)	0.001188233	0.504472828 Hartree
231	RY(4)C9 s(63.77%)p0.20(12.63%)d0.37(23.59%)	0.000707160	1.980384248 Hartree
232	RY(5)C9 s(0.00%)p1.00(16.30%)d5.13(83.70%)	0.000491744	2.093805649 Hartree
233	RY(6)C9 s(9.20%)p3.71(34.17%)d6.15(56.63%)	0.000266773	2.590874116 Hartree
234	RY(7)C9 s(10.03%)p6.25(62.68%)d2.72(27.29%)	0.000176486	3.951219368 Hartree
235	RY(8)C9 s(10.91%)p2.30(25.10%)d5.87(63.99%)	0.000156690	2.726846074 Hartree
236	RY(9)C9 s(2.10%)p8.80(18.52%)d37.72(79.38%)	0.000101748	1.776218334 Hartree
237	RY(10)C9 s(3.13%)p18.44(57.78%)d12.48(39.09%)	0.000018978	3.258989512 Hartree
238	RY(11)C9 s(0.00%)p1.00(49.06%)d1.04(50.94%)	0.000019532	1.072357374 Hartree
239	RY(12)C9 s(25.23%)p1.21(30.43%)d1.76(44.34%)	0.000015281	5.094845732 Hartree
240	RY(13)C9 s(18.51%)p2.22(41.14%)d2.18(40.34%)	0.000007534	2.428274672 Hartree
241	RY(14)C9 s(36.76%)p0.50(18.26%)d1.22(44.98%)	0.000006896	5.201144372 Hartree
242	RY(15)C9 s(0.00%)p1.00(14.72%)d5.79(85.28%)	0.000003959	1.260498854 Hartree
243	RY(16)C9 s(32.84%)p1.67(54.96%)d0.37(12.20%)	0.000002590	1.776085068 Hartree
244	RY(17)C9 s(36.99%)p0.52(19.11%)d1.19(43.89%)	0.000001091	5.330176687 Hartree
245	RY(18)C9 s(0.00%)p1.00(9.82%)d9.19(90.18%)	0.000000048	3.268751946 Hartree
246	RY(19)C9 s(3.60%)p10.49(37.74%)d16.30(58.66%)	0.000000246	3.466800740 Hartree
247	RY(20)C9 s(0.00%)p1.00(85.72%)d0.17(14.28%)	0.000001179	2.869521771 Hartree
248	RY(21)C9 s(0.00%)p1.00(37.16%)d1.69(62.84%)	0.000000322	1.868684392 Hartree
249	RY(22)C9 s(41.03%)p0.30(12.30%)d1.14(46.67%)	0.000000519	9.326330643 Hartree
250	RY(1)C10 s(0.07%)p99.99(87.58%)d99.99(12.34%)	0.006046215	1.369681067 Hartree
251	RY(2)C10 s(0.11%)p99.99(99.07%)d7.23(0.81%)	0.001490799	1.450097567 Hartree
252	RY(3)C10 s(0.00%)p1.00(86.96%)d0.15(13.04%)	0.001082716	0.467849106 Hartree
253	RY(4)C10 s(42.77%)p0.13(5.36%)d1.21(51.87%)	0.000447018	2.157471289 Hartree
254	RY(5)C10 s(0.00%)p1.00(3.86%)d24.91(96.14%)	0.000443507	2.304271040 Hartree
255	RY(6)C10 s(0.02%)p99.99(25.26%)d99.99(74.72%)	0.000286489	2.953429090 Hartree
256	RY(7)C10 s(3.27%)p4.10(13.40%)d25.52(83.33%)	0.000099461	2.239240919 Hartree
257	RY(8)C10 s(37.62%)p1.28(48.06%)d0.38(14.32%)	0.000060745	6.595297660 Hartree
258	RY(9)C10 s(40.64%)p0.54(22.07%)d0.92(37.29%)	0.000039637	2.048413980 Hartree
259	RY(10)C10 s(55.94%)p0.71(39.52%)d0.08(4.54%)	0.000018980	4.290991535 Hartree
260	RY(11)C10 s(0.00%)p1.00(54.08%)d0.85(45.92%)	0.000016735	0.997834928 Hartree
261	RY(12)C10 s(35.05%)p0.78(27.18%)d1.08(37.78%)	0.000012098	3.979340084 Hartree
262	RY(13)C10 s(33.43%)p0.69(22.91%)d1.31(43.66%)	0.000008871	4.404067798 Hartree
263	RY(14)C10 s(3.98%)p12.86(51.13%)d11.29(44.89%)	0.000005813	2.596588458 Hartree
264	RY(15)C10 s(0.00%)p1.00(36.89%)d1.71(63.11%)	0.000000052	1.474120371 Hartree
265	RY(16)C10 s(13.11%)p2.35(30.86%)d4.27(56.03%)	0.000000746	4.289844773 Hartree
266	RY(17)C10 s(13.59%)p1.79(24.40%)d4.56(62.01%)	0.000000612	4.627424147 Hartree
267	RY(18)C10 s(0.00%)p1.00(85.53%)d0.17(14.47%)	0.000000550	2.180425696 Hartree
268	RY(19)C10 s(0.00%)p1.00(28.37%)d2.53(71.63%)	0.000000967	1.971959107 Hartree
269	RY(20)C10 s(5.91%)p10.46(61.88%)d5.45(32.21%)	0.000001424	2.492012279 Hartree
270	RY(21)C10 s(14.66%)p2.82(41.41%)d3.00(43.93%)	0.000000039	4.524396987 Hartree
271	RY(22)C10 s(0.00%)p1.00(4.36%)d21.95(95.64%)	0.000000001	3.321249644 Hartree
272	RY(1)C11 s(0.29%)p99.99(89.24%)d35.68(10.46%)	0.005560579	1.344967578 Hartree
273	RY(2)C11 s(0.00%)p1.00(98.98%)d0.01(1.02%)	0.001443476	1.465235595 Hartree
274	RY(3)C11 s(0.00%)p1.00(87.90%)d0.14(12.10%)	0.001095660	0.420692711 Hartree
275	RY(4)C11 s(35.24%)p0.10(3.57%)d1.74(61.19%)	0.000569382	2.078872870 Hartree
276	RY(5)C11 s(0.00%)p1.00(0.29%)d99.99(99.71%)	0.000429417	2.453996457 Hartree
277	RY(6)C11 s(0.00%)p1.00(40.73%)d1.46(59.27%)	0.000359633	2.086629582 Hartree
278	RY(7)C11 s(6.05%)p3.14(18.97%)d12.40(74.99%)	0.000081455	2.620715279 Hartree
279	RY(8)C11 s(31.55%)p1.68(53.15%)d0.48(15.30%)	0.000059755	1.785088181 Hartree
280	RY(9)C11 s(0.00%)p1.00(85.69%)d0.17(14.31%)	0.000054149	1.912479297 Hartree
281	RY(10)C11 s(55.83%)p0.18(10.29%)d0.61(33.88%)	0.000016560	2.049338921 Hartree
282	RY(11)C11 s(0.00%)p1.00(1.12%)d88.28(98.88%)	0.000009002	2.572790707 Hartree
283	RY(12)C11 s(20.54%)p0.23(4.69%)d3.64(74.78%)	0.000006196	5.540165223 Hartree
284	RY(13)C11 s(19.40%)p2.80(54.28%)d1.36(26.32%)	0.000001576	3.774030120 Hartree
285	RY(14)C11 s(0.00%)p1.00(88.99%)d0.12(11.01%)	0.000002068	0.613674975 Hartree
286	RY(15)C11 s(83.93%)p0.02(1.50%)d0.17(14.58%)	0.000000168	16.129292468 Hartree
287	RY(16)C11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000268	2.078455261 Hartree
288	RY(17)C11 s(0.00%)p1.00(73.56%)d0.36(26.44%)	0.000000576	3.018502218 Hartree
289	RY(18)C11 s(0.00%)p1.00(8.98%)d10.13(91.02%)	0.000000010	2.819188606 Hartree
290	RY(19)C11 s(0.00%)p1.00(19.46%)d4.14(80.54%)	0.000000001	1.622976708 Hartree
291	RY(20)C11 s(31.91%)p0.60(19.11%)d1.54(48.98%)	0.000000472	2.888408358 Hartree
292	RY(21)C11 s(0.00%)p1.00(94.42%)d0.06(5.58%)	0.000000033	2.690302108 Hartree
293	RY(22)C11 s(15.44%)p2.93(45.22%)d2.55(39.34%)	0.000000026	2.989671609 Hartree
294	RY(1)C12 s(0.07%)p99.99(87.58%)d99.99(12.34%)	0.006046215	1.369681067 Hartree
295	RY(2)C12 s(0.11%)p99.99(99.07%)d7.23(0.81%)	0.001490799	1.450097566 Hartree
296	RY(3)C12 s(0.00%)p1.00(88.56%)d0.13(11.44%)	0.001047012	0.429027581 Hartree
297	RY(4)C12 s(0.00%)p1.00(2.19%)d44.56(97.81%)	0.000460150	2.344280315 Hartree
298	RY(5)C12 s(42.77%)p0.13(5.36%)d1.21(51.87%)	0.000447018	2.157471276 Hartree
299	RY(6)C12 s(0.02%)p99.99(25.26%)d99.99(74.72%)	0.000286489	2.953429103 Hartree
300	RY(7)C12 s(3.27%)p4.10(13.40%)d25.52(83.33%)	0.000099461	2.239240946 Hartree
301	RY(8)C12 s(37.62%)p1.28(48.06%)d0.38(14.32%)	0.000060745	6.595297704 Hartree
302	RY(9)C12 s(40.64%)p0.54(22.07%)d0.92(37.29%)	0.000039637	2.048415154 Hartree
303	RY(10)C12 s(55.94%)p0.71(39.52%)d0.08(4.54%)	0.000018980	4.290979577 Hartree
304	RY(11)C12 s(0.00%)p1.00(54.13%)d0.85(45.87%)	0.000016744	0.996342313 Hartree
305	RY(12)C12 s(35.05%)p0.78(27.18%)d1.08(37.78%)	0.000012098	3.979360169 Hartree
306	RY(13)C12 s(33.43%)p0.69(22.91%)d1.31(43.66%)	0.000008871	4.404067865 Hartree
307	RY(14)C12 s(3.98%)p12.86(51.13%)d11.29(44.89%)	0.000005813	2.596587969 Hartree
308	RY(15)C12 s(0.00%)p1.00(36.89%)d1.71(63.11%)	0.000000052	1.474049259 Hartree
309	RY(16)C12 s(13.11%)p2.35(30.86%)d4.27(56.03%)	0.000000746	4.289907797 Hartree
310	RY(17)C12 s(13.59%)p1.79(24.40%)d4.56(62.01%)	0.000000612	4.627358241 Hartree
311	RY(18)C12 s(0.00%)p1.00(85.53%)d0.17(14.47%)	0.000000550	2.180127167 Hartree
312	RY(19)C12 s(0.00%)p1.00(28.38%)d2.52(71.62%)	0.000000966	1.972737671 Hartree
313	RY(20)C12 s(5.91%)p10.46(61.88%)d5.45(32.21%)	0.000001424	2.492020762 Hartree
314	RY(21)C12 s(14.66%)p2.82(41.41%)d3.00(43.93%)	0.000000039	4.524382704 Hartree
315	RY(22)C12 s(0.00%)p1.00(4.36%)d21.95(95.64%)	0.000000001	3.321247481 Hartree
316	RY(1)C13 s(0.56%)p99.99(88.84%)d19.01(10.60%)	0.005742164	1.398022920 Hartree
317	RY(2)C13 s(5.48%)p15.79(86.47%)d1.47(8.06%)	0.001854014	1.150544880 Hartree
318	RY(3)C13 s(0.00%)p1.00(84.45%)d0.18(15.55%)	0.001296863	0.560688932 Hartree
319	RY(4)C13 s(63.77%)p0.20(12.63%)d0.37(23.59%)	0.000707160	1.980384170 Hartree
320	RY(5)C13 s(0.00%)p1.00(19.07%)d4.24(80.93%)	0.000454989	2.035787344 Hartree
321	RY(6)C13 s(9.20%)p3.71(34.17%)d6.15(56.63%)	0.000266773	2.590874059 Hartree
322	RY(7)C13 s(10.03%)p6.25(62.68%)d2.72(27.29%)	0.000176486	3.951219273 Hartree
323	RY(8)C13 s(10.91%)p2.30(25.10%)d5.87(63.99%)	0.000156690	2.726846184 Hartree
324	RY(9)C13 s(2.10%)p8.80(18.52%)d37.72(79.38%)	0.000101748	1.776218341 Hartree
325	RY(10)C13 s(3.13%)p18.44(57.78%)d12.48(39.09%)	0.000018978	3.258989912 Hartree
326	RY(11)C13 s(0.00%)p1.00(49.07%)d1.04(50.93%)	0.000019532	1.072328629 Hartree
327	RY(12)C13 s(25.23%)p1.21(30.43%)d1.76(44.34%)	0.000015281	5.094843408 Hartree
328	RY(13)C13 s(36.76%)p0.50(18.26%)d1.22(44.98%)	0.000006896	5.201133181 Hartree
329	RY(14)C13 s(18.51%)p2.22(41.14%)d2.18(40.34%)	0.000007534	2.428270896 Hartree
330	RY(15)C13 s(0.00%)p1.00(14.75%)d5.78(85.25%)	0.000003954	1.261543150 Hartree
331	RY(16)C13 s(32.84%)p1.67(54.96%)d0.37(12.20%)	0.000002590	1.776112122 Hartree
332	RY(17)C13 s(0.00%)p1.00(85.72%)d0.17(14.28%)	0.000001180	2.869691635 Hartree
333	RY(18)C13 s(0.00%)p1.00(9.82%)d9.19(90.18%)	0.000000048	3.268741522 Hartree
334	RY(19)C13 s(3.60%)p10.49(37.74%)d16.30(58.66%)	0.000000246	3.466794921 Hartree
335	RY(20)C13 s(36.99%)p0.52(19.12%)d1.19(43.89%)	0.000001091	5.330311880 Hartree
336	RY(21)C13 s(0.00%)p1.00(37.16%)d1.69(62.84%)	0.000000322	1.868927311 Hartree
337	RY(22)C13 s(41.03%)p0.30(12.30%)d1.14(46.67%)	0.000000519	9.326191247 Hartree
338	RY(1)H14 s(92.03%)p0.09(7.97%)	0.000573882	1.037662540 Hartree
339	RY(2)H14 s(59.76%)p0.67(40.24%)	0.000196823	2.624734843 Hartree
340	RY(3)H14 s(0.00%)p1.00(100.00%)	0.000091790	1.871068265 Hartree
341	RY(4)H14 s(10.17%)p8.83(89.83%)	0.000059760	2.234129795 Hartree
342	RY(5)H14 s(38.09%)p1.63(61.91%)	0.000045707	2.255462965 Hartree
343	RY(1)H15 s(91.58%)p0.09(8.42%)	0.000834689	1.176915806 Hartree
344	RY(2)H15 s(57.24%)p0.75(42.76%)	0.000159700	2.529743948 Hartree
345	RY(3)H15 s(0.00%)p1.00(100.00%)	0.000083367	1.849343469 Hartree
346	RY(4)H15 s(1.60%)p61.40(98.40%)	0.000055819	2.276014065 Hartree
347	RY(5)H15 s(49.64%)p1.01(50.36%)	0.000024004	2.227391652 Hartree
348	RY(1)H16 s(85.54%)p0.17(14.46%)	0.000748852	1.247251780 Hartree
349	RY(2)H16 s(65.37%)p0.53(34.63%)	0.000147932	2.386074499 Hartree
350	RY(3)H16 s(0.00%)p1.00(100.00%)	0.000077335	1.835622567 Hartree
351	RY(4)H16 s(0.00%)p1.00(100.00%)	0.000057560	2.283871889 Hartree
352	RY(5)H16 s(49.15%)p1.03(50.85%)	0.000018251	2.148682520 Hartree
353	RY(1)H17 s(91.58%)p0.09(8.42%)	0.000834689	1.176915806 Hartree
354	RY(2)H17 s(57.24%)p0.75(42.76%)	0.000159700	2.529743948 Hartree
355	RY(3)H17 s(0.00%)p1.00(100.00%)	0.000083367	1.849343469 Hartree
356	RY(4)H17 s(1.60%)p61.40(98.40%)	0.000055819	2.276014065 Hartree
357	RY(5)H17 s(49.64%)p1.01(50.36%)	0.000024004	2.227391652 Hartree
358	RY(1)H18 s(92.03%)p0.09(7.97%)	0.000573882	1.037662540 Hartree
359	RY(2)H18 s(59.76%)p0.67(40.24%)	0.000196823	2.624734843 Hartree
360	RY(3)H18 s(0.00%)p1.00(100.00%)	0.000091790	1.871068265 Hartree
361	RY(4)H18 s(10.17%)p8.83(89.83%)	0.000059760	2.234129795 Hartree
362	RY(5)H18 s(38.09%)p1.63(61.91%)	0.000045707	2.255462965 Hartree
363	RY(1)H19 s(92.03%)p0.09(7.97%)	0.000573882	1.037662540 Hartree
364	RY(2)H19 s(59.76%)p0.67(40.24%)	0.000196823	2.624734843 Hartree
365	RY(3)H19 s(0.00%)p1.00(100.00%)	0.000091790	1.871068265 Hartree
366	RY(4)H19 s(10.17%)p8.83(89.83%)	0.000059760	2.234129795 Hartree
367	RY(5)H19 s(38.09%)p1.63(61.91%)	0.000045707	2.255462964 Hartree
368	RY(1)H20 s(91.58%)p0.09(8.42%)	0.000834689	1.176915806 Hartree
369	RY(2)H20 s(57.24%)p0.75(42.76%)	0.000159700	2.529743948 Hartree
370	RY(3)H20 s(0.00%)p1.00(100.00%)	0.000083367	1.849343469 Hartree
371	RY(4)H20 s(1.60%)p61.40(98.40%)	0.000055819	2.276014065 Hartree
372	RY(5)H20 s(49.64%)p1.01(50.36%)	0.000024004	2.227391652 Hartree
373	RY(1)H21 s(85.54%)p0.17(14.46%)	0.000748852	1.247251780 Hartree
374	RY(2)H21 s(65.37%)p0.53(34.63%)	0.000147932	2.386074499 Hartree
375	RY(3)H21 s(0.00%)p1.00(100.00%)	0.000077335	1.835622567 Hartree
376	RY(4)H21 s(0.00%)p1.00(100.00%)	0.000057560	2.283871889 Hartree
377	RY(5)H21 s(49.15%)p1.03(50.85%)	0.000018251	2.148682520 Hartree
378	RY(1)H22 s(91.58%)p0.09(8.42%)	0.000834689	1.176915807 Hartree
379	RY(2)H22 s(57.24%)p0.75(42.76%)	0.000159700	2.529743948 Hartree
380	RY(3)H22 s(0.00%)p1.00(100.00%)	0.000083367	1.849343469 Hartree
381	RY(4)H22 s(1.60%)p61.40(98.40%)	0.000055819	2.276014065 Hartree
382	RY(5)H22 s(49.64%)p1.01(50.36%)	0.000024004	2.227391652 Hartree
383			********** Hartree
384			********** Hartree

Natural Bond Orbitals

Display Range		- / 384
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	385	1.999993611	-10.543476054 Hartree
2	CR(1)C2	386	1.999993706	-10.542434734 Hartree
3	CR(1)C3	387	1.999993611	-10.543476054 Hartree
4	CR(1)C4	388	1.999993426	-10.542845530 Hartree
5	CR(1)C5	389	1.999992612	-10.552398558 Hartree
6	CR(1)C6	390	1.999993426	-10.542845530 Hartree
7	CR(1)C8	391	1.999992612	-10.552398558 Hartree
8	CR(1)C9	392	1.999993426	-10.542845530 Hartree
9	CR(1)C10	393	1.999993611	-10.543476054 Hartree
10	CR(1)C11	394	1.999993706	-10.542434734 Hartree
11	CR(1)C12	395	1.999993611	-10.543476054 Hartree
12	CR(1)C13	396	1.999993426	-10.542845530 Hartree
13	BD(1)C1-C2	397, 398	1.978578101	-0.668173008 Hartree
14	BD(1)C1-C6	399, 400	1.977103181	-0.666499813 Hartree
15	BD(2)C1-C6	401, 402	1.661989140	-0.290874884 Hartree
16	BD(1)C1-H22	403, 404	1.980942352	-0.552019957 Hartree
17	BD(1)C2-C3	405, 406	1.978578101	-0.668173008 Hartree
18	BD(2)C2-C3	407, 408	1.664121651	-0.291677427 Hartree
19	BD(1)C2-H21	409, 410	1.981221924	-0.552286012 Hartree
20	BD(1)C3-C4	411, 412	1.977103181	-0.666499813 Hartree
21	BD(1)C3-H20	413, 414	1.980942352	-0.552019957 Hartree
22	BD(1)C4-C5	415, 416	1.968207547	-0.661038265 Hartree
23	BD(2)C4-C5	417, 418	1.657609155	-0.288977776 Hartree
24	BD(1)C4-H19	419, 420	1.980530905	-0.548642049 Hartree
25	BD(1)C5-C6	421, 422	1.968207547	-0.661038265 Hartree
26	BD(1)C5-C8	423, 424	1.966085057	-0.616719225 Hartree
27	BD(1)C6-H7	425, 426	1.980530905	-0.548642049 Hartree
28	BD(1)C8-C9	427, 428	1.968207547	-0.661038265 Hartree
29	BD(1)C8-C13	429, 430	1.968207547	-0.661038265 Hartree
30	BD(2)C8-C13	431, 432	1.657609155	-0.288977776 Hartree
31	BD(1)C9-C10	433, 434	1.977103181	-0.666499813 Hartree
32	BD(2)C9-C10	435, 436	1.661989140	-0.290874884 Hartree
33	BD(1)C9-H18	437, 438	1.980530905	-0.548642049 Hartree
34	BD(1)C10-C11	439, 440	1.978578101	-0.668173008 Hartree
35	BD(1)C10-H17	441, 442	1.980942352	-0.552019957 Hartree
36	BD(1)C11-C12	443, 444	1.978578101	-0.668173008 Hartree
37	BD(2)C11-C12	445, 446	1.664121651	-0.291677427 Hartree
38	BD(1)C11-H16	447, 448	1.981221924	-0.552286012 Hartree
39	BD(1)C12-C13	449, 450	1.977103181	-0.666499813 Hartree
40	BD(1)C12-H15	451, 452	1.980942352	-0.552019957 Hartree
41	BD(1)C13-H14	453, 454	1.980530905	-0.548642049 Hartree
42	BD*(1)C1-C2		0.015971597	0.636875170 Hartree
43	BD*(1)C1-C6		0.015449690	0.636591604 Hartree
44	BD*(2)C1-C6		0.329372450	0.065314993 Hartree
45	BD*(1)C1-H22		0.013910533	0.501438746 Hartree
46	BD*(1)C2-C3		0.015971597	0.636875170 Hartree
47	BD*(2)C2-C3		0.333180796	0.064349886 Hartree
48	BD*(1)C2-H21		0.013973425	0.502679238 Hartree
49	BD*(1)C3-C4		0.015449690	0.636591605 Hartree
50	BD*(1)C3-H20		0.013910533	0.501438746 Hartree
51	BD*(1)C4-C5		0.026531114	0.628450573 Hartree
52	BD*(2)C4-C5		0.342705897	0.070438847 Hartree
53	BD*(1)C4-H19		0.014135605	0.504630671 Hartree
54	BD*(1)C5-C6		0.026531114	0.628450574 Hartree
55	BD*(1)C5-C8		0.032620033	0.512787122 Hartree
56	BD*(1)C6-H7		0.014135605	0.504630671 Hartree
57	BD*(1)C8-C9		0.026531114	0.628450573 Hartree
58	BD*(1)C8-C13		0.026531114	0.628450573 Hartree
59	BD*(2)C8-C13		0.342705897	0.070438847 Hartree
60	BD*(1)C9-C10		0.015449690	0.636591605 Hartree
61	BD*(2)C9-C10		0.329372450	0.065314993 Hartree
62	BD*(1)C9-H18		0.014135605	0.504630671 Hartree
63	BD*(1)C10-C11		0.015971597	0.636875171 Hartree
64	BD*(1)C10-H17		0.013910533	0.501438746 Hartree
65	BD*(1)C11-C12		0.015971597	0.636875170 Hartree
66	BD*(2)C11-C12		0.333180796	0.064349886 Hartree
67	BD*(1)C11-H16		0.013973425	0.502679238 Hartree
68	BD*(1)C12-C13		0.015449690	0.636591604 Hartree
69	BD*(1)C12-H15		0.013910533	0.501438746 Hartree
70	BD*(1)C13-H14		0.014135605	0.504630671 Hartree
71	RY(1)C1	455	0.006046215	1.369681068 Hartree
72	RY(2)C1	456	0.001490799	1.450097555 Hartree
73	RY(3)C1	457	0.001082716	0.467849106 Hartree
74	RY(4)C1	458	0.000447018	2.157471346 Hartree
75	RY(5)C1	459	0.000443507	2.304271040 Hartree
76	RY(6)C1	460	0.000286489	2.953429106 Hartree
77	RY(7)C1	461	0.000099461	2.239240883 Hartree
78	RY(8)C1	462	0.000060745	6.595296638 Hartree
79	RY(9)C1	463	0.000039637	2.048414793 Hartree
80	RY(10)C1	464	0.000018980	4.290991345 Hartree
81	RY(11)C1	465	0.000016735	0.997834926 Hartree
82	RY(12)C1	466	0.000012098	3.979337543 Hartree
83	RY(13)C1	467	0.000008871	4.404066052 Hartree
84	RY(14)C1	468	0.000005813	2.596587411 Hartree
85	RY(15)C1	469	0.000000052	1.474120301 Hartree
86	RY(16)C1	470	0.000000612	4.627393928 Hartree
87	RY(17)C1	471	0.000000967	1.971959094 Hartree
88	RY(18)C1	472	0.000001424	2.492017284 Hartree
89	RY(19)C1	473	0.000000746	4.289862308 Hartree
90	RY(20)C1	474	0.000000039	4.524412500 Hartree
91	RY(21)C1	475	0.000000550	2.180425706 Hartree
92	RY(22)C1	476	0.000000001	3.321249718 Hartree
93	RY(1)C2	477	0.005560579	1.344967580 Hartree
94	RY(2)C2	478	0.001443476	1.465235601 Hartree
95	RY(3)C2	479	0.001095660	0.420692711 Hartree
96	RY(4)C2	480	0.000569382	2.078872912 Hartree
97	RY(5)C2	481	0.000429417	2.453996457 Hartree
98	RY(6)C2	482	0.000359633	2.086629608 Hartree
99	RY(7)C2	483	0.000081455	2.620715547 Hartree
100	RY(8)C2	484	0.000059755	1.785088063 Hartree
101	RY(9)C2	485	0.000054149	1.912479323 Hartree
102	RY(10)C2	486	0.000016560	2.049339516 Hartree
103	RY(11)C2	487	0.000009002	2.572790722 Hartree
104	RY(12)C2	488	0.000006196	5.540163949 Hartree
105	RY(13)C2	489	0.000001576	3.774030221 Hartree
106	RY(14)C2	490	0.000002068	0.613674977 Hartree
107	RY(15)C2	491	0.000000033	2.690302094 Hartree
108	RY(16)C2	492	0.000000026	2.989482969 Hartree
109	RY(17)C2	493	0.000000268	2.078455261 Hartree
110	RY(18)C2	494	0.000000010	2.819188553 Hartree
111	RY(19)C2	495	0.000000001	1.622976774 Hartree
112	RY(20)C2	496	0.000000576	3.018502197 Hartree
113	RY(21)C2	497	0.000000472	2.888570591 Hartree
114	RY(22)C2	498	0.000000168	16.129319089 Hartree
115	RY(1)C3	499	0.006046215	1.369681067 Hartree
116	RY(2)C3	500	0.001490799	1.450097562 Hartree
117	RY(3)C3	501	0.001047012	0.429027581 Hartree
118	RY(4)C3	502	0.000460150	2.344280316 Hartree
119	RY(5)C3	503	0.000447018	2.157471287 Hartree
120	RY(6)C3	504	0.000286489	2.953429114 Hartree
121	RY(7)C3	505	0.000099461	2.239240865 Hartree
122	RY(8)C3	506	0.000060745	6.595297689 Hartree
123	RY(9)C3	507	0.000039637	2.048411923 Hartree
124	RY(10)C3	508	0.000018980	4.291030176 Hartree
125	RY(11)C3	509	0.000016744	0.996342314 Hartree
126	RY(12)C3	510	0.000012098	3.979285682 Hartree
127	RY(13)C3	511	0.000008871	4.404059620 Hartree
128	RY(14)C3	512	0.000005813	2.596589680 Hartree
129	RY(15)C3	513	0.000000052	1.474049258 Hartree
130	RY(16)C3	514	0.000000612	4.627473202 Hartree
131	RY(17)C3	515	0.000000966	1.972737712 Hartree
132	RY(18)C3	516	0.000001424	2.492014583 Hartree
133	RY(19)C3	517	0.000000746	4.289765899 Hartree
134	RY(20)C3	518	0.000000039	4.524449835 Hartree
135	RY(21)C3	519	0.000000550	2.180127162 Hartree
136	RY(22)C3	520	0.000000001	3.321247444 Hartree
137	RY(1)C4	521	0.005742164	1.398022924 Hartree
138	RY(2)C4	522	0.001854014	1.150544785 Hartree
139	RY(3)C4	523	0.001296863	0.560688932 Hartree
140	RY(4)C4	524	0.000707160	1.980383902 Hartree
141	RY(5)C4	525	0.000454989	2.035787345 Hartree
142	RY(6)C4	526	0.000266773	2.590874005 Hartree
143	RY(7)C4	527	0.000176486	3.951219690 Hartree
144	RY(8)C4	528	0.000156690	2.726846202 Hartree
145	RY(9)C4	529	0.000101748	1.776218328 Hartree
146	RY(10)C4	530	0.000019532	1.072328632 Hartree
147	RY(11)C4	531	0.000018978	3.258989608 Hartree
148	RY(12)C4	532	0.000015281	5.094842487 Hartree
149	RY(13)C4	533	0.000007534	2.428275122 Hartree
150	RY(14)C4	534	0.000006896	5.201160875 Hartree
151	RY(15)C4	535	0.000003954	1.261543155 Hartree
152	RY(16)C4	536	0.000002590	1.776067136 Hartree
153	RY(17)C4	537	0.000001180	2.869691635 Hartree
154	RY(18)C4	538	0.000000048	3.268741514 Hartree
155	RY(19)C4	539	0.000000322	1.868927311 Hartree
156	RY(20)C4	540	0.000000246	3.466862953 Hartree
157	RY(21)C4	541	0.000001091	5.330051048 Hartree
158	RY(22)C4	542	0.000000519	9.326397977 Hartree
159	RY(1)C5	543	0.007820010	1.267474658 Hartree
160	RY(2)C5	544	0.004886665	0.736405203 Hartree
161	RY(3)C5	545	0.001349061	1.839026253 Hartree
162	RY(4)C5	546	0.000612822	2.804150537 Hartree
163	RY(5)C5	547	0.000524298	2.360647399 Hartree
164	RY(6)C5	548	0.000512584	2.653412429 Hartree
165	RY(7)C5	549	0.000482749	3.385178170 Hartree
166	RY(8)C5	550	0.000258002	1.105083566 Hartree
167	RY(9)C5	551	0.000181895	2.613503504 Hartree
168	RY(10)C5	552	0.000172523	2.305158256 Hartree
169	RY(11)C5	553	0.000092339	1.955908367 Hartree
170	RY(12)C5	554	0.000069562	1.187484913 Hartree
171	RY(13)C5	555	0.000042864	2.569041023 Hartree
172	RY(14)C5	556	0.000035553	2.835474622 Hartree
173	RY(15)C5	557	0.000019905	2.314486616 Hartree
174	RY(16)C5	558	0.000019463	2.665287536 Hartree
175	RY(17)C5	559	0.000005430	1.651644194 Hartree
176	RY(18)C5	560	0.000004718	3.644762413 Hartree
177	RY(19)C5	561	0.000001537	3.189979086 Hartree
178	RY(20)C5	562	0.000000462	18.369670261 Hartree
179	RY(21)C5	563	0.000001314	3.101450581 Hartree
180	RY(1)C6	564	0.005742164	1.398022934 Hartree
181	RY(2)C6	565	0.001854014	1.150544966 Hartree
182	RY(3)C6	566	0.001188233	0.504472828 Hartree
183	RY(4)C6	567	0.000707160	1.980384450 Hartree
184	RY(5)C6	568	0.000491744	2.093805650 Hartree
185	RY(6)C6	569	0.000266773	2.590874088 Hartree
186	RY(7)C6	570	0.000176486	3.951220392 Hartree
187	RY(8)C6	571	0.000156690	2.726846167 Hartree
188	RY(9)C6	572	0.000101748	1.776218309 Hartree
189	RY(10)C6	573	0.000019532	1.072357374 Hartree
190	RY(11)C6	574	0.000018978	3.258988603 Hartree
191	RY(12)C6	575	0.000015281	5.094840623 Hartree
192	RY(13)C6	576	0.000006896	5.201154022 Hartree
193	RY(14)C6	577	0.000007534	2.428274266 Hartree
194	RY(15)C6	578	0.000003959	1.260498859 Hartree
195	RY(16)C6	579	0.000002590	1.776070293 Hartree
196	RY(17)C6	580	0.000001179	2.869521771 Hartree
197	RY(18)C6	581	0.000000048	3.268751945 Hartree
198	RY(19)C6	582	0.000000322	1.868684388 Hartree
199	RY(20)C6	583	0.000000519	9.326439734 Hartree
200	RY(21)C6	584	0.000000246	3.466871989 Hartree
201	RY(22)C6	585	0.000001091	5.330004762 Hartree
202	RY(1)H7	586	0.000573882	1.037662540 Hartree
203	RY(2)H7	587	0.000196823	2.624734843 Hartree
204	RY(3)H7	588	0.000091790	1.871068265 Hartree
205	RY(4)H7	589	0.000059760	2.234129795 Hartree
206	RY(5)H7	590	0.000045707	2.255462965 Hartree
207	RY(1)C8	591	0.007820010	1.267474658 Hartree
208	RY(2)C8	592	0.004886665	0.736405203 Hartree
209	RY(3)C8	593	0.001349061	1.839026235 Hartree
210	RY(4)C8	594	0.000612822	2.804150544 Hartree
211	RY(5)C8	595	0.000524298	2.360647398 Hartree
212	RY(6)C8	596	0.000512584	2.653412446 Hartree
213	RY(7)C8	597	0.000482749	3.385178168 Hartree
214	RY(8)C8	598	0.000258002	1.105083567 Hartree
215	RY(9)C8	599	0.000181895	2.613503461 Hartree
216	RY(10)C8	600	0.000172523	2.305158255 Hartree
217	RY(11)C8	601	0.000092339	1.955908401 Hartree
218	RY(12)C8	602	0.000069562	1.187484832 Hartree
219	RY(13)C8	603	0.000042864	2.569041024 Hartree
220	RY(14)C8	604	0.000035553	2.835474585 Hartree
221	RY(15)C8	605	0.000019905	2.314486616 Hartree
222	RY(16)C8	606	0.000019463	2.665287316 Hartree
223	RY(17)C8	607	0.000004718	3.644761872 Hartree
224	RY(18)C8	608	0.000005430	1.651644178 Hartree
225	RY(19)C8	609	0.000001314	3.101450566 Hartree
226	RY(20)C8	610	0.000001537	3.189979100 Hartree
227	RY(21)C8	611	0.000000462	18.369671000 Hartree
228	RY(1)C9	612	0.005742164	1.398022923 Hartree
229	RY(2)C9	613	0.001854014	1.150544898 Hartree
230	RY(3)C9	614	0.001188233	0.504472828 Hartree
231	RY(4)C9	615	0.000707160	1.980384248 Hartree
232	RY(5)C9	616	0.000491744	2.093805649 Hartree
233	RY(6)C9	617	0.000266773	2.590874116 Hartree
234	RY(7)C9	618	0.000176486	3.951219368 Hartree
235	RY(8)C9	619	0.000156690	2.726846074 Hartree
236	RY(9)C9	620	0.000101748	1.776218334 Hartree
237	RY(10)C9	621	0.000018978	3.258989512 Hartree
238	RY(11)C9	622	0.000019532	1.072357374 Hartree
239	RY(12)C9	623	0.000015281	5.094845732 Hartree
240	RY(13)C9	624	0.000007534	2.428274672 Hartree
241	RY(14)C9	625	0.000006896	5.201144372 Hartree
242	RY(15)C9	626	0.000003959	1.260498854 Hartree
243	RY(16)C9	627	0.000002590	1.776085068 Hartree
244	RY(17)C9	628	0.000001091	5.330176687 Hartree
245	RY(18)C9	629	0.000000048	3.268751946 Hartree
246	RY(19)C9	630	0.000000246	3.466800740 Hartree
247	RY(20)C9	631	0.000001179	2.869521771 Hartree
248	RY(21)C9	632	0.000000322	1.868684392 Hartree
249	RY(22)C9	633	0.000000519	9.326330643 Hartree
250	RY(1)C10	634	0.006046215	1.369681067 Hartree
251	RY(2)C10	635	0.001490799	1.450097567 Hartree
252	RY(3)C10	636	0.001082716	0.467849106 Hartree
253	RY(4)C10	637	0.000447018	2.157471289 Hartree
254	RY(5)C10	638	0.000443507	2.304271040 Hartree
255	RY(6)C10	639	0.000286489	2.953429090 Hartree
256	RY(7)C10	640	0.000099461	2.239240919 Hartree
257	RY(8)C10	641	0.000060745	6.595297660 Hartree
258	RY(9)C10	642	0.000039637	2.048413980 Hartree
259	RY(10)C10	643	0.000018980	4.290991535 Hartree
260	RY(11)C10	644	0.000016735	0.997834928 Hartree
261	RY(12)C10	645	0.000012098	3.979340084 Hartree
262	RY(13)C10	646	0.000008871	4.404067798 Hartree
263	RY(14)C10	647	0.000005813	2.596588458 Hartree
264	RY(15)C10	648	0.000000052	1.474120371 Hartree
265	RY(16)C10	649	0.000000746	4.289844773 Hartree
266	RY(17)C10	650	0.000000612	4.627424147 Hartree
267	RY(18)C10	651	0.000000550	2.180425696 Hartree
268	RY(19)C10	652	0.000000967	1.971959107 Hartree
269	RY(20)C10	653	0.000001424	2.492012279 Hartree
270	RY(21)C10	654	0.000000039	4.524396987 Hartree
271	RY(22)C10	655	0.000000001	3.321249644 Hartree
272	RY(1)C11	656	0.005560579	1.344967578 Hartree
273	RY(2)C11	657	0.001443476	1.465235595 Hartree
274	RY(3)C11	658	0.001095660	0.420692711 Hartree
275	RY(4)C11	659	0.000569382	2.078872870 Hartree
276	RY(5)C11	660	0.000429417	2.453996457 Hartree
277	RY(6)C11	661	0.000359633	2.086629582 Hartree
278	RY(7)C11	662	0.000081455	2.620715279 Hartree
279	RY(8)C11	663	0.000059755	1.785088181 Hartree
280	RY(9)C11	664	0.000054149	1.912479297 Hartree
281	RY(10)C11	665	0.000016560	2.049338921 Hartree
282	RY(11)C11	666	0.000009002	2.572790707 Hartree
283	RY(12)C11	667	0.000006196	5.540165223 Hartree
284	RY(13)C11	668	0.000001576	3.774030120 Hartree
285	RY(14)C11	669	0.000002068	0.613674975 Hartree
286	RY(15)C11	670	0.000000168	16.129292468 Hartree
287	RY(16)C11	671	0.000000268	2.078455261 Hartree
288	RY(17)C11	672	0.000000576	3.018502218 Hartree
289	RY(18)C11	673	0.000000010	2.819188606 Hartree
290	RY(19)C11	674	0.000000001	1.622976708 Hartree
291	RY(20)C11	675	0.000000472	2.888408358 Hartree
292	RY(21)C11	676	0.000000033	2.690302108 Hartree
293	RY(22)C11	677	0.000000026	2.989671609 Hartree
294	RY(1)C12	678	0.006046215	1.369681067 Hartree
295	RY(2)C12	679	0.001490799	1.450097566 Hartree
296	RY(3)C12	680	0.001047012	0.429027581 Hartree
297	RY(4)C12	681	0.000460150	2.344280315 Hartree
298	RY(5)C12	682	0.000447018	2.157471276 Hartree
299	RY(6)C12	683	0.000286489	2.953429103 Hartree
300	RY(7)C12	684	0.000099461	2.239240946 Hartree
301	RY(8)C12	685	0.000060745	6.595297704 Hartree
302	RY(9)C12	686	0.000039637	2.048415154 Hartree
303	RY(10)C12	687	0.000018980	4.290979577 Hartree
304	RY(11)C12	688	0.000016744	0.996342313 Hartree
305	RY(12)C12	689	0.000012098	3.979360169 Hartree
306	RY(13)C12	690	0.000008871	4.404067865 Hartree
307	RY(14)C12	691	0.000005813	2.596587969 Hartree
308	RY(15)C12	692	0.000000052	1.474049259 Hartree
309	RY(16)C12	693	0.000000746	4.289907797 Hartree
310	RY(17)C12	694	0.000000612	4.627358241 Hartree
311	RY(18)C12	695	0.000000550	2.180127167 Hartree
312	RY(19)C12	696	0.000000966	1.972737671 Hartree
313	RY(20)C12	697	0.000001424	2.492020762 Hartree
314	RY(21)C12	698	0.000000039	4.524382704 Hartree
315	RY(22)C12	699	0.000000001	3.321247481 Hartree
316	RY(1)C13	700	0.005742164	1.398022920 Hartree
317	RY(2)C13	701	0.001854014	1.150544880 Hartree
318	RY(3)C13	702	0.001296863	0.560688932 Hartree
319	RY(4)C13	703	0.000707160	1.980384170 Hartree
320	RY(5)C13	704	0.000454989	2.035787344 Hartree
321	RY(6)C13	705	0.000266773	2.590874059 Hartree
322	RY(7)C13	706	0.000176486	3.951219273 Hartree
323	RY(8)C13	707	0.000156690	2.726846184 Hartree
324	RY(9)C13	708	0.000101748	1.776218341 Hartree
325	RY(10)C13	709	0.000018978	3.258989912 Hartree
326	RY(11)C13	710	0.000019532	1.072328629 Hartree
327	RY(12)C13	711	0.000015281	5.094843408 Hartree
328	RY(13)C13	712	0.000006896	5.201133181 Hartree
329	RY(14)C13	713	0.000007534	2.428270896 Hartree
330	RY(15)C13	714	0.000003954	1.261543150 Hartree
331	RY(16)C13	715	0.000002590	1.776112122 Hartree
332	RY(17)C13	716	0.000001180	2.869691635 Hartree
333	RY(18)C13	717	0.000000048	3.268741522 Hartree
334	RY(19)C13	718	0.000000246	3.466794921 Hartree
335	RY(20)C13	719	0.000001091	5.330311880 Hartree
336	RY(21)C13	720	0.000000322	1.868927311 Hartree
337	RY(22)C13	721	0.000000519	9.326191247 Hartree
338	RY(1)H14	722	0.000573882	1.037662540 Hartree
339	RY(2)H14	723	0.000196823	2.624734843 Hartree
340	RY(3)H14	724	0.000091790	1.871068265 Hartree
341	RY(4)H14	725	0.000059760	2.234129795 Hartree
342	RY(5)H14	726	0.000045707	2.255462965 Hartree
343	RY(1)H15	727	0.000834689	1.176915806 Hartree
344	RY(2)H15	728	0.000159700	2.529743948 Hartree
345	RY(3)H15	729	0.000083367	1.849343469 Hartree
346	RY(4)H15	730	0.000055819	2.276014065 Hartree
347	RY(5)H15	731	0.000024004	2.227391652 Hartree
348	RY(1)H16	732	0.000748852	1.247251780 Hartree
349	RY(2)H16	733	0.000147932	2.386074499 Hartree
350	RY(3)H16	734	0.000077335	1.835622567 Hartree
351	RY(4)H16	735	0.000057560	2.283871889 Hartree
352	RY(5)H16	736	0.000018251	2.148682520 Hartree
353	RY(1)H17	737	0.000834689	1.176915806 Hartree
354	RY(2)H17	738	0.000159700	2.529743948 Hartree
355	RY(3)H17	739	0.000083367	1.849343469 Hartree
356	RY(4)H17	740	0.000055819	2.276014065 Hartree
357	RY(5)H17	741	0.000024004	2.227391652 Hartree
358	RY(1)H18	742	0.000573882	1.037662540 Hartree
359	RY(2)H18	743	0.000196823	2.624734843 Hartree
360	RY(3)H18	744	0.000091790	1.871068265 Hartree
361	RY(4)H18	745	0.000059760	2.234129795 Hartree
362	RY(5)H18	746	0.000045707	2.255462965 Hartree
363	RY(1)H19	747	0.000573882	1.037662540 Hartree
364	RY(2)H19	748	0.000196823	2.624734843 Hartree
365	RY(3)H19	749	0.000091790	1.871068265 Hartree
366	RY(4)H19	750	0.000059760	2.234129795 Hartree
367	RY(5)H19	751	0.000045707	2.255462964 Hartree
368	RY(1)H20	752	0.000834689	1.176915806 Hartree
369	RY(2)H20	753	0.000159700	2.529743948 Hartree
370	RY(3)H20	754	0.000083367	1.849343469 Hartree
371	RY(4)H20	755	0.000055819	2.276014065 Hartree
372	RY(5)H20	756	0.000024004	2.227391652 Hartree
373	RY(1)H21	757	0.000748852	1.247251780 Hartree
374	RY(2)H21	758	0.000147932	2.386074499 Hartree
375	RY(3)H21	759	0.000077335	1.835622567 Hartree
376	RY(4)H21	760	0.000057560	2.283871889 Hartree
377	RY(5)H21	761	0.000018251	2.148682520 Hartree
378	RY(1)H22	762	0.000834689	1.176915807 Hartree
379	RY(2)H22	763	0.000159700	2.529743948 Hartree
380	RY(3)H22	764	0.000083367	1.849343469 Hartree
381	RY(4)H22	765	0.000055819	2.276014065 Hartree
382	RY(5)H22	766	0.000024004	2.227391652 Hartree
383		766		********** Hartree
384		766		********** Hartree

Quote

A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW

WebMO Job Summary

125025: Biphenyl (90 ° Dihedral), 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