WebMO Job Summary

495805: C14H15O5N3 Biginelli product B conformer 1, Natural Bond Orbitals - Gaussian

Raw Output

Save Notes

Calculated Quantities

Expand all

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C14H15N3O5
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-1082.84000827 Hartree
Dipole Moment	6.2704 Debye
Server	batch (508834)
CPU time	854.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.3670842	0.01224461090
b	0.1902709	0.00634675406
c	0.1557186	0.00519421339

Molecular Orbitals

Display Range		- / 360
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.19549 Hartree
2	-	2	-19.17783 Hartree
3	-	2	-19.17777 Hartree
4	-	2	-19.13550 Hartree
5	-	2	-19.12187 Hartree
6	-	2	-14.56884 Hartree
7	-	2	-14.39297 Hartree
8	-	2	-14.37355 Hartree
9	-	2	-10.32821 Hartree
10	-	2	-10.32064 Hartree
11	-	2	-10.27543 Hartree
12	-	2	-10.25702 Hartree
13	-	2	-10.25117 Hartree
14	-	2	-10.25113 Hartree
15	-	2	-10.21924 Hartree
16	-	2	-10.21707 Hartree
17	-	2	-10.21692 Hartree
18	-	2	-10.21310 Hartree
19	-	2	-10.21243 Hartree
20	-	2	-10.21227 Hartree
21	-	2	-10.21009 Hartree
22	-	2	-10.19534 Hartree
23	-	2	-1.22071 Hartree
24	-	2	-1.10377 Hartree
25	-	2	-1.06302 Hartree
26	-	2	-1.04775 Hartree
27	-	2	-1.01352 Hartree
28	-	2	-0.97379 Hartree
29	-	2	-0.93344 Hartree
30	-	2	-0.88810 Hartree
31	-	2	-0.82764 Hartree
32	-	2	-0.80520 Hartree
33	-	2	-0.78278 Hartree
34	-	2	-0.77638 Hartree
35	-	2	-0.74993 Hartree
36	-	2	-0.70530 Hartree
37	-	2	-0.69420 Hartree
38	-	2	-0.66751 Hartree
39	-	2	-0.64717 Hartree
40	-	2	-0.62331 Hartree
41	-	2	-0.61020 Hartree
42	-	2	-0.59018 Hartree
43	-	2	-0.56292 Hartree
44	-	2	-0.55821 Hartree
45	-	2	-0.54969 Hartree
46	-	2	-0.52821 Hartree
47	-	2	-0.51607 Hartree
48	-	2	-0.50728 Hartree
49	-	2	-0.50246 Hartree
50	-	2	-0.49942 Hartree
51	-	2	-0.49081 Hartree
52	-	2	-0.48100 Hartree
53	-	2	-0.47510 Hartree
54	-	2	-0.46637 Hartree
55	-	2	-0.46299 Hartree
56	-	2	-0.45263 Hartree
57	-	2	-0.44303 Hartree
58	-	2	-0.43212 Hartree
59	-	2	-0.42936 Hartree
60	-	2	-0.42108 Hartree
61	-	2	-0.41674 Hartree
62	-	2	-0.40965 Hartree
63	-	2	-0.40327 Hartree
64	-	2	-0.39619 Hartree
65	-	2	-0.38500 Hartree
66	-	2	-0.37808 Hartree
67	-	2	-0.37044 Hartree
68	-	2	-0.36923 Hartree
69	-	2	-0.35434 Hartree
70	-	2	-0.34236 Hartree
71	-	2	-0.30675 Hartree
72	-	2	-0.30569 Hartree
73	-	2	-0.30439 Hartree
74	-	2	-0.28784 Hartree
75	-	2	-0.28445 Hartree
76	-	2	-0.28051 Hartree
77	-	2	-0.27537 Hartree
78	-	2	-0.27449 Hartree
79	-	2	-0.25868 Hartree
80	-	2	-0.23504 Hartree
81	-	0	-0.08545 Hartree
82	-	0	-0.05040 Hartree
83	-	0	-0.02333 Hartree
84	-	0	0.00533 Hartree
85	-	0	0.04954 Hartree
86	-	0	0.06213 Hartree
87	-	0	0.07425 Hartree
88	-	0	0.08503 Hartree
89	-	0	0.08864 Hartree
90	-	0	0.09445 Hartree
91	-	0	0.11368 Hartree
92	-	0	0.11901 Hartree
93	-	0	0.12878 Hartree
94	-	0	0.12926 Hartree
95	-	0	0.13384 Hartree
96	-	0	0.14166 Hartree
97	-	0	0.15070 Hartree
98	-	0	0.15342 Hartree
99	-	0	0.16010 Hartree
100	-	0	0.16469 Hartree
101	-	0	0.17311 Hartree
102	-	0	0.17657 Hartree
103	-	0	0.18906 Hartree
104	-	0	0.19234 Hartree
105	-	0	0.20307 Hartree
106	-	0	0.21413 Hartree
107	-	0	0.22085 Hartree
108	-	0	0.22776 Hartree
109	-	0	0.24042 Hartree
110	-	0	0.24582 Hartree
111	-	0	0.26733 Hartree
112	-	0	0.27354 Hartree
113	-	0	0.28096 Hartree
114	-	0	0.29072 Hartree
115	-	0	0.30224 Hartree
116	-	0	0.31005 Hartree
117	-	0	0.32457 Hartree
118	-	0	0.34641 Hartree
119	-	0	0.34702 Hartree
120	-	0	0.39027 Hartree
121	-	0	0.40140 Hartree
122	-	0	0.43479 Hartree
123	-	0	0.44618 Hartree
124	-	0	0.45321 Hartree
125	-	0	0.47190 Hartree
126	-	0	0.48634 Hartree
127	-	0	0.49767 Hartree
128	-	0	0.50680 Hartree
129	-	0	0.51459 Hartree
130	-	0	0.51960 Hartree
131	-	0	0.52077 Hartree
132	-	0	0.52990 Hartree
133	-	0	0.53142 Hartree
134	-	0	0.54294 Hartree
135	-	0	0.54513 Hartree
136	-	0	0.55023 Hartree
137	-	0	0.55346 Hartree
138	-	0	0.56595 Hartree
139	-	0	0.57356 Hartree
140	-	0	0.58080 Hartree
141	-	0	0.58713 Hartree
142	-	0	0.58762 Hartree
143	-	0	0.59037 Hartree
144	-	0	0.60524 Hartree
145	-	0	0.62173 Hartree
146	-	0	0.62519 Hartree
147	-	0	0.63102 Hartree
148	-	0	0.64000 Hartree
149	-	0	0.65373 Hartree
150	-	0	0.65952 Hartree
151	-	0	0.66325 Hartree
152	-	0	0.67100 Hartree
153	-	0	0.68146 Hartree
154	-	0	0.70004 Hartree
155	-	0	0.71060 Hartree
156	-	0	0.71424 Hartree
157	-	0	0.71705 Hartree
158	-	0	0.73933 Hartree
159	-	0	0.74477 Hartree
160	-	0	0.75729 Hartree
161	-	0	0.76995 Hartree
162	-	0	0.77276 Hartree
163	-	0	0.78356 Hartree
164	-	0	0.80205 Hartree
165	-	0	0.80846 Hartree
166	-	0	0.81555 Hartree
167	-	0	0.82311 Hartree
168	-	0	0.83025 Hartree
169	-	0	0.83373 Hartree
170	-	0	0.84011 Hartree
171	-	0	0.84512 Hartree
172	-	0	0.85178 Hartree
173	-	0	0.85751 Hartree
174	-	0	0.86720 Hartree
175	-	0	0.87033 Hartree
176	-	0	0.87171 Hartree
177	-	0	0.87991 Hartree
178	-	0	0.89465 Hartree
179	-	0	0.90566 Hartree
180	-	0	0.90869 Hartree
181	-	0	0.91787 Hartree
182	-	0	0.93101 Hartree
183	-	0	0.93447 Hartree
184	-	0	0.93945 Hartree
185	-	0	0.94660 Hartree
186	-	0	0.95307 Hartree
187	-	0	0.96907 Hartree
188	-	0	0.97527 Hartree
189	-	0	0.98041 Hartree
190	-	0	0.98677 Hartree
191	-	0	0.99776 Hartree
192	-	0	1.00626 Hartree
193	-	0	1.01112 Hartree
194	-	0	1.02035 Hartree
195	-	0	1.02640 Hartree
196	-	0	1.05584 Hartree
197	-	0	1.05967 Hartree
198	-	0	1.07895 Hartree
199	-	0	1.09081 Hartree
200	-	0	1.09756 Hartree
201	-	0	1.11498 Hartree
202	-	0	1.13526 Hartree
203	-	0	1.14873 Hartree
204	-	0	1.15839 Hartree
205	-	0	1.17818 Hartree
206	-	0	1.19938 Hartree
207	-	0	1.21410 Hartree
208	-	0	1.22742 Hartree
209	-	0	1.24472 Hartree
210	-	0	1.26833 Hartree
211	-	0	1.28096 Hartree
212	-	0	1.28503 Hartree
213	-	0	1.29291 Hartree
214	-	0	1.30783 Hartree
215	-	0	1.32359 Hartree
216	-	0	1.33512 Hartree
217	-	0	1.35969 Hartree
218	-	0	1.36581 Hartree
219	-	0	1.37891 Hartree
220	-	0	1.38413 Hartree
221	-	0	1.40394 Hartree
222	-	0	1.41313 Hartree
223	-	0	1.43103 Hartree
224	-	0	1.44021 Hartree
225	-	0	1.44590 Hartree
226	-	0	1.46745 Hartree
227	-	0	1.47279 Hartree
228	-	0	1.47476 Hartree
229	-	0	1.48113 Hartree
230	-	0	1.48557 Hartree
231	-	0	1.50041 Hartree
232	-	0	1.52255 Hartree
233	-	0	1.54779 Hartree
234	-	0	1.56551 Hartree
235	-	0	1.59735 Hartree
236	-	0	1.62399 Hartree
237	-	0	1.64141 Hartree
238	-	0	1.68219 Hartree
239	-	0	1.69143 Hartree
240	-	0	1.69373 Hartree
241	-	0	1.71547 Hartree
242	-	0	1.72974 Hartree
243	-	0	1.74111 Hartree
244	-	0	1.74549 Hartree
245	-	0	1.75631 Hartree
246	-	0	1.77207 Hartree
247	-	0	1.78407 Hartree
248	-	0	1.78594 Hartree
249	-	0	1.79537 Hartree
250	-	0	1.79984 Hartree
251	-	0	1.80882 Hartree
252	-	0	1.81236 Hartree
253	-	0	1.82713 Hartree
254	-	0	1.84452 Hartree
255	-	0	1.85075 Hartree
256	-	0	1.86014 Hartree
257	-	0	1.87828 Hartree
258	-	0	1.88466 Hartree
259	-	0	1.88723 Hartree
260	-	0	1.89760 Hartree
261	-	0	1.90621 Hartree
262	-	0	1.92046 Hartree
263	-	0	1.92477 Hartree
264	-	0	1.93458 Hartree
265	-	0	1.95013 Hartree
266	-	0	1.95337 Hartree
267	-	0	1.97650 Hartree
268	-	0	1.99518 Hartree
269	-	0	2.00153 Hartree
270	-	0	2.02167 Hartree
271	-	0	2.02928 Hartree
272	-	0	2.05065 Hartree
273	-	0	2.05667 Hartree
274	-	0	2.06852 Hartree
275	-	0	2.08540 Hartree
276	-	0	2.10279 Hartree
277	-	0	2.12343 Hartree
278	-	0	2.12741 Hartree
279	-	0	2.12851 Hartree
280	-	0	2.13593 Hartree
281	-	0	2.14418 Hartree
282	-	0	2.14751 Hartree
283	-	0	2.16839 Hartree
284	-	0	2.18120 Hartree
285	-	0	2.18247 Hartree
286	-	0	2.19102 Hartree
287	-	0	2.21193 Hartree
288	-	0	2.23408 Hartree
289	-	0	2.25116 Hartree
290	-	0	2.27100 Hartree
291	-	0	2.27489 Hartree
292	-	0	2.28219 Hartree
293	-	0	2.28984 Hartree
294	-	0	2.30845 Hartree
295	-	0	2.32142 Hartree
296	-	0	2.34008 Hartree
297	-	0	2.35600 Hartree
298	-	0	2.36002 Hartree
299	-	0	2.37850 Hartree
300	-	0	2.40793 Hartree
301	-	0	2.43585 Hartree
302	-	0	2.44621 Hartree
303	-	0	2.49731 Hartree
304	-	0	2.51591 Hartree
305	-	0	2.52310 Hartree
306	-	0	2.54347 Hartree
307	-	0	2.56936 Hartree
308	-	0	2.59451 Hartree
309	-	0	2.59794 Hartree
310	-	0	2.62146 Hartree
311	-	0	2.62834 Hartree
312	-	0	2.63309 Hartree
313	-	0	2.64698 Hartree
314	-	0	2.65985 Hartree
315	-	0	2.67855 Hartree
316	-	0	2.68616 Hartree
317	-	0	2.70614 Hartree
318	-	0	2.71375 Hartree
319	-	0	2.72257 Hartree
320	-	0	2.72958 Hartree
321	-	0	2.77014 Hartree
322	-	0	2.78703 Hartree
323	-	0	2.80873 Hartree
324	-	0	2.84442 Hartree
325	-	0	2.86522 Hartree
326	-	0	2.89102 Hartree
327	-	0	2.90017 Hartree
328	-	0	2.92865 Hartree
329	-	0	2.96441 Hartree
330	-	0	2.98329 Hartree
331	-	0	2.99954 Hartree
332	-	0	3.06795 Hartree
333	-	0	3.12004 Hartree
334	-	0	3.14903 Hartree
335	-	0	3.18281 Hartree
336	-	0	3.22389 Hartree
337	-	0	3.33465 Hartree
338	-	0	3.40996 Hartree
339	-	0	3.72930 Hartree
340	-	0	3.90104 Hartree
341	-	0	3.93866 Hartree
342	-	0	3.98366 Hartree
343	-	0	3.98755 Hartree
344	-	0	4.02275 Hartree
345	-	0	4.07728 Hartree
346	-	0	4.08256 Hartree
347	-	0	4.12195 Hartree
348	-	0	4.14060 Hartree
349	-	0	4.17246 Hartree
350	-	0	4.18192 Hartree
351	-	0	4.24716 Hartree
352	-	0	4.32310 Hartree
353	-	0	4.37365 Hartree
354	-	0	4.38877 Hartree
355	-	0	4.41656 Hartree
356	-	0	4.51177 Hartree
357	-	0	4.55451 Hartree
358	-	0	4.61479 Hartree
359	-	0	4.68992 Hartree
360	-	0	4.74180 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.07202
2	N	-0.66806
3	C	0.82506
4	N	-0.64586
5	C	0.27143
6	C	-0.23093
7	C	0.80481
8	O	-0.63178
9	O	-0.56703
10	C	-0.11279
11	C	-0.70022
12	H	0.24177
13	H	0.23555
14	H	0.23526
15	H	0.22655
16	H	0.22681
17	C	-0.70627
18	H	0.26833
19	H	0.27153
20	H	0.23366
21	H	0.43940
22	O	-0.62799
23	H	0.43507
24	H	0.27601
25	C	-0.04793
26	C	-0.20490
27	C	0.05858
28	C	-0.21264
29	C	-0.22479
30	C	-0.19074
31	H	0.25950
32	H	0.24779
33	H	0.27063
34	N	0.51393
35	O	-0.38452
36	O	-0.38403
37	H	0.27086

Natural Atomic Orbitals

Display Range		- / 360
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999099919	-10.119534667 Hartree
2	C1 Val(2S)	0.936703036	-0.216821162 Hartree
3	C1 Ryd(3S)	0.001297197	1.535624669 Hartree
4	C1 Ryd(4S)	0.000034815	4.398564577 Hartree
5	C1 Val(2p)	1.040213883	-0.101174855 Hartree
6	C1 Ryd(3p)	0.002000611	0.712215930 Hartree
7	C1 Val(2p)	0.885111992	-0.084863376 Hartree
8	C1 Ryd(3p)	0.006716826	0.872613563 Hartree
9	C1 Val(2p)	1.188994334	-0.120080367 Hartree
10	C1 Ryd(3p)	0.006626497	0.885531765 Hartree
11	C1 Ryd(3d)	0.001321812	2.272536259 Hartree
12	C1 Ryd(3d)	0.000870402	2.273048072 Hartree
13	C1 Ryd(3d)	0.000832641	2.070877193 Hartree
14	C1 Ryd(3d)	0.001171187	2.224791059 Hartree
15	C1 Ryd(3d)	0.001029648	2.161588780 Hartree
16	N2 Cor(1S)	1.999370245	-14.209993540 Hartree
17	N2 Val(2S)	1.266947358	-0.544191721 Hartree
18	N2 Ryd(3S)	0.001281710	1.480534621 Hartree
19	N2 Ryd(4S)	0.000038023	3.874414020 Hartree
20	N2 Val(2p)	1.624547650	-0.255228265 Hartree
21	N2 Ryd(3p)	0.003599974	1.064441602 Hartree
22	N2 Val(2p)	1.308069459	-0.238962138 Hartree
23	N2 Ryd(3p)	0.001423472	1.120246997 Hartree
24	N2 Val(2p)	1.457693053	-0.253774821 Hartree
25	N2 Ryd(3p)	0.002133415	1.068843775 Hartree
26	N2 Ryd(3d)	0.000393547	2.093095186 Hartree
27	N2 Ryd(3d)	0.001014553	2.164624187 Hartree
28	N2 Ryd(3d)	0.000644311	2.391464064 Hartree
29	N2 Ryd(3d)	0.000610700	2.310527285 Hartree
30	N2 Ryd(3d)	0.000296441	2.077776369 Hartree
31	C3 Cor(1S)	1.999409159	-10.204532180 Hartree
32	C3 Val(2S)	0.708653654	-0.111184231 Hartree
33	C3 Ryd(3S)	0.003204835	1.704483922 Hartree
34	C3 Ryd(4S)	0.000379619	2.798066749 Hartree
35	C3 Val(2p)	0.815134086	-0.084028935 Hartree
36	C3 Ryd(3p)	0.005784165	0.639462824 Hartree
37	C3 Val(2p)	0.790425793	-0.013396855 Hartree
38	C3 Ryd(3p)	0.014917556	0.752748009 Hartree
39	C3 Val(2p)	0.818611352	-0.039217562 Hartree
40	C3 Ryd(3p)	0.008414683	0.649558755 Hartree
41	C3 Ryd(3d)	0.001753100	2.459186274 Hartree
42	C3 Ryd(3d)	0.001742188	2.260383633 Hartree
43	C3 Ryd(3d)	0.002793070	2.499402252 Hartree
44	C3 Ryd(3d)	0.002234790	2.414133908 Hartree
45	C3 Ryd(3d)	0.001485576	2.218680269 Hartree
46	N4 Cor(1S)	1.999302026	-14.224335725 Hartree
47	N4 Val(2S)	1.265147109	-0.555419244 Hartree
48	N4 Ryd(3S)	0.001046260	1.507556457 Hartree
49	N4 Ryd(4S)	0.000023069	3.939436493 Hartree
50	N4 Val(2p)	1.502653158	-0.271013017 Hartree
51	N4 Ryd(3p)	0.001880382	0.977613518 Hartree
52	N4 Val(2p)	1.423294769	-0.264334102 Hartree
53	N4 Ryd(3p)	0.002213150	1.225048577 Hartree
54	N4 Val(2p)	1.445517871	-0.271107882 Hartree
55	N4 Ryd(3p)	0.002024372	1.160279216 Hartree
56	N4 Ryd(3d)	0.000458426	2.332496900 Hartree
57	N4 Ryd(3d)	0.000588881	2.231502290 Hartree
58	N4 Ryd(3d)	0.000714828	2.233857126 Hartree
59	N4 Ryd(3d)	0.000617645	2.062578418 Hartree
60	N4 Ryd(3d)	0.000380797	2.104543511 Hartree
61	C5 Cor(1S)	1.998962920	-10.129467158 Hartree
62	C5 Val(2S)	0.842799525	-0.163423536 Hartree
63	C5 Ryd(3S)	0.000823439	0.953700637 Hartree
64	C5 Ryd(4S)	0.000127152	4.070366170 Hartree
65	C5 Val(2p)	0.915115364	-0.090131935 Hartree
66	C5 Ryd(3p)	0.003918168	0.878815606 Hartree
67	C5 Val(2p)	0.932789387	-0.067332424 Hartree
68	C5 Ryd(3p)	0.003734681	0.752295888 Hartree
69	C5 Val(2p)	1.021002524	-0.101619639 Hartree
70	C5 Ryd(3p)	0.004447078	0.931819014 Hartree
71	C5 Ryd(3d)	0.001165977	2.234011085 Hartree
72	C5 Ryd(3d)	0.000617225	2.251202057 Hartree
73	C5 Ryd(3d)	0.000819402	2.291948209 Hartree
74	C5 Ryd(3d)	0.001258369	2.119082643 Hartree
75	C5 Ryd(3d)	0.000988760	2.063626347 Hartree
76	C6 Cor(1S)	1.998783468	-10.062785510 Hartree
77	C6 Val(2S)	0.888377121	-0.166261100 Hartree
78	C6 Ryd(3S)	0.001393893	1.127509235 Hartree
79	C6 Ryd(4S)	0.000044786	4.263893929 Hartree
80	C6 Val(2p)	1.095387615	-0.097390743 Hartree
81	C6 Ryd(3p)	0.004354469	1.040183613 Hartree
82	C6 Val(2p)	1.121536220	-0.095446139 Hartree
83	C6 Ryd(3p)	0.003576860	1.125821422 Hartree
84	C6 Val(2p)	1.110605543	-0.092211946 Hartree
85	C6 Ryd(3p)	0.004227751	0.983077866 Hartree
86	C6 Ryd(3d)	0.000706599	2.337004917 Hartree
87	C6 Ryd(3d)	0.000447502	2.222040901 Hartree
88	C6 Ryd(3d)	0.000416412	2.364717157 Hartree
89	C6 Ryd(3d)	0.000371527	2.168863229 Hartree
90	C6 Ryd(3d)	0.000700546	2.111170292 Hartree
91	C7 Cor(1S)	1.999282370	-10.198904212 Hartree
92	C7 Val(2S)	0.758450066	-0.143004761 Hartree
93	C7 Ryd(3S)	0.003374029	1.619467697 Hartree
94	C7 Ryd(4S)	0.000320212	2.931027594 Hartree
95	C7 Val(2p)	0.800616673	-0.059474211 Hartree
96	C7 Ryd(3p)	0.005156900	0.824565334 Hartree
97	C7 Val(2p)	0.860320556	-0.048210492 Hartree
98	C7 Ryd(3p)	0.010192257	0.834160602 Hartree
99	C7 Val(2p)	0.734377657	-0.040689608 Hartree
100	C7 Ryd(3p)	0.013123787	0.777301548 Hartree
101	C7 Ryd(3d)	0.001664192	2.444221860 Hartree
102	C7 Ryd(3d)	0.002470389	2.409536581 Hartree
103	C7 Ryd(3d)	0.001309138	2.449912415 Hartree
104	C7 Ryd(3d)	0.001893945	2.211379832 Hartree
105	C7 Ryd(3d)	0.002634190	2.347748406 Hartree
106	O8 Cor(1S)	1.999785322	-18.873386807 Hartree
107	O8 Val(2S)	1.702642008	-0.889003573 Hartree
108	O8 Ryd(3S)	0.000429912	2.186577981 Hartree
109	O8 Ryd(4S)	0.000131211	3.419649987 Hartree
110	O8 Val(2p)	1.714343431	-0.253296979 Hartree
111	O8 Ryd(3p)	0.001276431	1.213257837 Hartree
112	O8 Val(2p)	1.618067084	-0.275888187 Hartree
113	O8 Ryd(3p)	0.000563908	1.318516637 Hartree
114	O8 Val(2p)	1.578671612	-0.276802911 Hartree
115	O8 Ryd(3p)	0.000771582	1.270594426 Hartree
116	O8 Ryd(3d)	0.002358790	1.932048098 Hartree
117	O8 Ryd(3d)	0.002328637	1.943903485 Hartree
118	O8 Ryd(3d)	0.004260639	2.357764026 Hartree
119	O8 Ryd(3d)	0.002300788	1.984229075 Hartree
120	O8 Ryd(3d)	0.003847103	1.944297358 Hartree
121	O9 Cor(1S)	1.999736984	-18.986376836 Hartree
122	O9 Val(2S)	1.621549283	-0.892754656 Hartree
123	O9 Ryd(3S)	0.001532952	2.039288230 Hartree
124	O9 Ryd(4S)	0.000143712	3.601429849 Hartree
125	O9 Val(2p)	1.545438312	-0.323155053 Hartree
126	O9 Ryd(3p)	0.001288641	1.310475712 Hartree
127	O9 Val(2p)	1.662466471	-0.328333620 Hartree
128	O9 Ryd(3p)	0.001552332	1.367225764 Hartree
129	O9 Val(2p)	1.726259824	-0.336321888 Hartree
130	O9 Ryd(3p)	0.001929452	1.245973884 Hartree
131	O9 Ryd(3d)	0.000941972	2.327028367 Hartree
132	O9 Ryd(3d)	0.000904310	2.501465472 Hartree
133	O9 Ryd(3d)	0.001151012	2.062239795 Hartree
134	O9 Ryd(3d)	0.000678987	2.156945623 Hartree
135	O9 Ryd(3d)	0.001455603	2.106548893 Hartree
136	C10 Cor(1S)	1.999271545	-10.133922620 Hartree
137	C10 Val(2S)	1.038176960	-0.265884075 Hartree
138	C10 Ryd(3S)	0.002526279	1.240951824 Hartree
139	C10 Ryd(4S)	0.000040015	4.241519033 Hartree
140	C10 Val(2p)	0.977882385	-0.087401101 Hartree
141	C10 Ryd(3p)	0.002693055	0.710724728 Hartree
142	C10 Val(2p)	0.919286818	-0.081648577 Hartree
143	C10 Ryd(3p)	0.002058569	0.613274372 Hartree
144	C10 Val(2p)	1.161771413	-0.098603346 Hartree
145	C10 Ryd(3p)	0.002824667	0.687315173 Hartree
146	C10 Ryd(3d)	0.002023317	2.227096858 Hartree
147	C10 Ryd(3d)	0.001106721	2.235588614 Hartree
148	C10 Ryd(3d)	0.000590803	1.922737964 Hartree
149	C10 Ryd(3d)	0.001114618	1.984253145 Hartree
150	C10 Ryd(3d)	0.001423173	2.142878505 Hartree
151	C11 Cor(1S)	1.999445793	-10.066887746 Hartree
152	C11 Val(2S)	1.112064421	-0.279361606 Hartree
153	C11 Ryd(3S)	0.000449808	1.228871993 Hartree
154	C11 Ryd(4S)	0.000011701	4.218591937 Hartree
155	C11 Val(2p)	1.172293194	-0.096124766 Hartree
156	C11 Ryd(3p)	0.001479335	0.586252729 Hartree
157	C11 Val(2p)	1.247736897	-0.098350011 Hartree
158	C11 Ryd(3p)	0.001684106	0.639608038 Hartree
159	C11 Val(2p)	1.160792090	-0.094720629 Hartree
160	C11 Ryd(3p)	0.001081455	0.564116139 Hartree
161	C11 Ryd(3d)	0.001090917	2.179388756 Hartree
162	C11 Ryd(3d)	0.000771728	2.197217975 Hartree
163	C11 Ryd(3d)	0.000089488	1.786284245 Hartree
164	C11 Ryd(3d)	0.000277238	1.895291454 Hartree
165	C11 Ryd(3d)	0.000956357	2.113442615 Hartree
166	H12 Val(1S)	0.757548891	0.070216858 Hartree
167	H12 Ryd(2S)	0.000684910	0.633017785 Hartree
168	H13 Val(1S)	0.763151191	0.073681567 Hartree
169	H13 Ryd(2S)	0.001299134	0.640237183 Hartree
170	H14 Val(1S)	0.763437892	0.073356551 Hartree
171	H14 Ryd(2S)	0.001306939	0.638592576 Hartree
172	H15 Val(1S)	0.771458808	0.074034722 Hartree
173	H15 Ryd(2S)	0.001994257	0.630848534 Hartree
174	H16 Val(1S)	0.771191636	0.074302282 Hartree
175	H16 Ryd(2S)	0.001993881	0.631451695 Hartree
176	C17 Cor(1S)	1.999363546	-10.079893575 Hartree
177	C17 Val(2S)	1.103689001	-0.286393740 Hartree
178	C17 Ryd(3S)	0.000449431	1.318884228 Hartree
179	C17 Ryd(4S)	0.000016417	4.226148070 Hartree
180	C17 Val(2p)	1.185839052	-0.112645350 Hartree
181	C17 Ryd(3p)	0.001218902	0.566258858 Hartree
182	C17 Val(2p)	1.262388771	-0.117585521 Hartree
183	C17 Ryd(3p)	0.002041430	0.689862803 Hartree
184	C17 Val(2p)	1.147045506	-0.107454714 Hartree
185	C17 Ryd(3p)	0.001011766	0.587702211 Hartree
186	C17 Ryd(3d)	0.000246542	1.946705176 Hartree
187	C17 Ryd(3d)	0.000749627	2.160080520 Hartree
188	C17 Ryd(3d)	0.001002881	2.225274094 Hartree
189	C17 Ryd(3d)	0.000907468	2.176606126 Hartree
190	C17 Ryd(3d)	0.000302781	1.863067365 Hartree
191	H18 Val(1S)	0.730792930	0.071022137 Hartree
192	H18 Ryd(2S)	0.000877252	0.647802992 Hartree
193	H19 Val(1S)	0.727597832	0.079848648 Hartree
194	H19 Ryd(2S)	0.000876280	0.666149651 Hartree
195	H20 Val(1S)	0.765460308	0.051491288 Hartree
196	H20 Ryd(2S)	0.000884332	0.645934967 Hartree
197	H21 Val(1S)	0.558132254	0.118735366 Hartree
198	H21 Ryd(2S)	0.002465011	0.601035454 Hartree
199	O22 Cor(1S)	1.999802014	-18.859392734 Hartree
200	O22 Val(2S)	1.699668962	-0.870711164 Hartree
201	O22 Ryd(3S)	0.000504849	2.278676674 Hartree
202	O22 Ryd(4S)	0.000062823	3.444310914 Hartree
203	O22 Val(2p)	1.572444057	-0.245046447 Hartree
204	O22 Ryd(3p)	0.000947059	1.140353414 Hartree
205	O22 Val(2p)	1.577181079	-0.274596255 Hartree
206	O22 Ryd(3p)	0.000531232	1.320167683 Hartree
207	O22 Val(2p)	1.760354067	-0.239288940 Hartree
208	O22 Ryd(3p)	0.001105994	1.166815435 Hartree
209	O22 Ryd(3d)	0.004300030	2.229357741 Hartree
210	O22 Ryd(3d)	0.001111032	1.885381251 Hartree
211	O22 Ryd(3d)	0.003809162	1.989746635 Hartree
212	O22 Ryd(3d)	0.004638659	2.066974945 Hartree
213	O22 Ryd(3d)	0.001529025	2.011122988 Hartree
214	H23 Val(1S)	0.562550472	0.131420564 Hartree
215	H23 Ryd(2S)	0.002382472	0.593472876 Hartree
216	H24 Val(1S)	0.721664630	0.089994816 Hartree
217	H24 Ryd(2S)	0.002322553	0.653572937 Hartree
218	C25 Cor(1S)	1.998993814	-10.068607092 Hartree
219	C25 Val(2S)	0.888628363	-0.162931807 Hartree
220	C25 Ryd(3S)	0.001293077	1.088268628 Hartree
221	C25 Ryd(4S)	0.000056380	4.295529388 Hartree
222	C25 Val(2p)	1.037482122	-0.080050771 Hartree
223	C25 Ryd(3p)	0.004362032	1.033678317 Hartree
224	C25 Val(2p)	1.070926087	-0.075620963 Hartree
225	C25 Ryd(3p)	0.004773606	1.040511173 Hartree
226	C25 Val(2p)	1.034911331	-0.093103041 Hartree
227	C25 Ryd(3p)	0.003586411	0.874289284 Hartree
228	C25 Ryd(3d)	0.000612337	2.237636095 Hartree
229	C25 Ryd(3d)	0.000588661	2.306652498 Hartree
230	C25 Ryd(3d)	0.000519201	2.229197817 Hartree
231	C25 Ryd(3d)	0.000649449	2.281434015 Hartree
232	C25 Ryd(3d)	0.000544777	2.042039199 Hartree
233	C26 Cor(1S)	1.998937708	-10.062417210 Hartree
234	C26 Val(2S)	0.951265554	-0.177401358 Hartree
235	C26 Ryd(3S)	0.000750598	1.278384153 Hartree
236	C26 Ryd(4S)	0.000051915	3.997358836 Hartree
237	C26 Val(2p)	1.029502393	-0.080142214 Hartree
238	C26 Ryd(3p)	0.003237505	0.748504830 Hartree
239	C26 Val(2p)	1.178618323	-0.088447443 Hartree
240	C26 Ryd(3p)	0.004290364	1.077986713 Hartree
241	C26 Val(2p)	1.032758769	-0.097822035 Hartree
242	C26 Ryd(3p)	0.002735755	0.783841376 Hartree
243	C26 Ryd(3d)	0.000553426	2.285061005 Hartree
244	C26 Ryd(3d)	0.000388703	2.377840920 Hartree
245	C26 Ryd(3d)	0.000665238	2.142186551 Hartree
246	C26 Ryd(3d)	0.000644503	2.160115620 Hartree
247	C26 Ryd(3d)	0.000494486	2.018909581 Hartree
248	C27 Cor(1S)	1.998746641	-10.110645331 Hartree
249	C27 Val(2S)	0.879244241	-0.176116655 Hartree
250	C27 Ryd(3S)	0.001103928	1.019437555 Hartree
251	C27 Ryd(4S)	0.000067855	4.055856064 Hartree
252	C27 Val(2p)	0.982095610	-0.094013497 Hartree
253	C27 Ryd(3p)	0.004758657	0.918019221 Hartree
254	C27 Val(2p)	1.083841779	-0.087256680 Hartree
255	C27 Ryd(3p)	0.007049211	1.035000562 Hartree
256	C27 Val(2p)	0.977647402	-0.108885191 Hartree
257	C27 Ryd(3p)	0.003159398	0.816812694 Hartree
258	C27 Ryd(3d)	0.000748392	2.299690107 Hartree
259	C27 Ryd(3d)	0.001023649	2.267690012 Hartree
260	C27 Ryd(3d)	0.000661785	2.233053944 Hartree
261	C27 Ryd(3d)	0.000786607	2.225882477 Hartree
262	C27 Ryd(3d)	0.000487305	2.020123857 Hartree
263	C28 Cor(1S)	1.999010628	-10.066468601 Hartree
264	C28 Val(2S)	0.964686879	-0.188320332 Hartree
265	C28 Ryd(3S)	0.000710494	1.228727934 Hartree
266	C28 Ryd(4S)	0.000046092	3.975016747 Hartree
267	C28 Val(2p)	1.121646224	-0.091957140 Hartree
268	C28 Ryd(3p)	0.003773367	0.937830038 Hartree
269	C28 Val(2p)	1.095840943	-0.074882174 Hartree
270	C28 Ryd(3p)	0.004164437	0.826585424 Hartree
271	C28 Val(2p)	1.017239689	-0.095087950 Hartree
272	C28 Ryd(3p)	0.002767366	0.702898802 Hartree
273	C28 Ryd(3d)	0.000657641	2.196652450 Hartree
274	C28 Ryd(3d)	0.000478102	2.259610952 Hartree
275	C28 Ryd(3d)	0.000493192	2.218202574 Hartree
276	C28 Ryd(3d)	0.000584245	2.154745726 Hartree
277	C28 Ryd(3d)	0.000540392	2.002022572 Hartree
278	C29 Cor(1S)	1.999105777	-10.066528505 Hartree
279	C29 Val(2S)	0.962104685	-0.188017850 Hartree
280	C29 Ryd(3S)	0.000624471	1.255180752 Hartree
281	C29 Ryd(4S)	0.000041382	3.939877208 Hartree
282	C29 Val(2p)	1.035833735	-0.074114383 Hartree
283	C29 Ryd(3p)	0.003264975	0.662849123 Hartree
284	C29 Val(2p)	1.167763162	-0.079288391 Hartree
285	C29 Ryd(3p)	0.004667149	1.035445614 Hartree
286	C29 Val(2p)	1.046051176	-0.093200158 Hartree
287	C29 Ryd(3p)	0.002531872	0.720538366 Hartree
288	C29 Ryd(3d)	0.000531663	2.209884598 Hartree
289	C29 Ryd(3d)	0.000432342	2.311620286 Hartree
290	C29 Ryd(3d)	0.000638842	2.090388232 Hartree
291	C29 Ryd(3d)	0.000707981	2.128174663 Hartree
292	C29 Ryd(3d)	0.000489479	1.983892250 Hartree
293	C30 Cor(1S)	1.999030360	-10.061430907 Hartree
294	C30 Val(2S)	0.959210630	-0.182234336 Hartree
295	C30 Ryd(3S)	0.000626591	1.220951331 Hartree
296	C30 Ryd(4S)	0.000043154	4.012178583 Hartree
297	C30 Val(2p)	1.095810109	-0.083216678 Hartree
298	C30 Ryd(3p)	0.003481128	0.939282560 Hartree
299	C30 Val(2p)	1.053590748	-0.059577775 Hartree
300	C30 Ryd(3p)	0.003448864	0.732810253 Hartree
301	C30 Val(2p)	1.069782579	-0.099422117 Hartree
302	C30 Ryd(3p)	0.002885641	0.838377377 Hartree
303	C30 Ryd(3d)	0.000553360	2.297075597 Hartree
304	C30 Ryd(3d)	0.000699444	2.165652463 Hartree
305	C30 Ryd(3d)	0.000550204	2.201213225 Hartree
306	C30 Ryd(3d)	0.000616901	2.194320055 Hartree
307	C30 Ryd(3d)	0.000407390	1.972046270 Hartree
308	H31 Val(1S)	0.739280617	0.098051892 Hartree
309	H31 Ryd(2S)	0.001223379	0.611087856 Hartree
310	H32 Val(1S)	0.751452289	0.085129708 Hartree
311	H32 Ryd(2S)	0.000761053	0.550674207 Hartree
312	H33 Val(1S)	0.728013908	0.097341416 Hartree
313	H33 Ryd(2S)	0.001353939	0.582138576 Hartree
314	N34 Cor(1S)	1.999545992	-14.422240673 Hartree
315	N34 Val(2S)	1.092157360	-0.531470307 Hartree
316	N34 Ryd(3S)	0.004994093	1.521417894 Hartree
317	N34 Ryd(4S)	0.000492083	3.467819895 Hartree
318	N34 Val(2p)	1.136434198	-0.282358268 Hartree
319	N34 Ryd(3p)	0.009117101	0.916299761 Hartree
320	N34 Val(2p)	1.031018894	-0.260009616 Hartree
321	N34 Ryd(3p)	0.014302392	1.075335561 Hartree
322	N34 Val(2p)	1.175590351	-0.295824064 Hartree
323	N34 Ryd(3p)	0.005629756	0.828615491 Hartree
324	N34 Ryd(3d)	0.003771154	2.339947548 Hartree
325	N34 Ryd(3d)	0.002522493	2.268718398 Hartree
326	N34 Ryd(3d)	0.003683533	2.266129172 Hartree
327	N34 Ryd(3d)	0.004728309	2.265687029 Hartree
328	N34 Ryd(3d)	0.002083790	2.019428822 Hartree
329	O35 Cor(1S)	1.999827080	-18.966915193 Hartree
330	O35 Val(2S)	1.749304694	-0.894151767 Hartree
331	O35 Ryd(3S)	0.002440410	1.547710227 Hartree
332	O35 Ryd(4S)	0.000099949	3.274341136 Hartree
333	O35 Val(2p)	1.424159651	-0.266085179 Hartree
334	O35 Ryd(3p)	0.001090353	1.075436295 Hartree
335	O35 Val(2p)	1.567478100	-0.271202988 Hartree
336	O35 Ryd(3p)	0.001935542	1.076452041 Hartree
337	O35 Val(2p)	1.629251335	-0.276427812 Hartree
338	O35 Ryd(3p)	0.001929084	1.028713467 Hartree
339	O35 Ryd(3d)	0.001316307	2.553887960 Hartree
340	O35 Ryd(3d)	0.001341570	2.174864645 Hartree
341	O35 Ryd(3d)	0.001193865	2.038520276 Hartree
342	O35 Ryd(3d)	0.002334041	2.243088863 Hartree
343	O35 Ryd(3d)	0.000814904	2.053729833 Hartree
344	O36 Cor(1S)	1.999826798	-18.966931216 Hartree
345	O36 Val(2S)	1.749210407	-0.894089280 Hartree
346	O36 Ryd(3S)	0.002439623	1.557487891 Hartree
347	O36 Ryd(4S)	0.000104252	3.277985567 Hartree
348	O36 Val(2p)	1.746109539	-0.280353157 Hartree
349	O36 Ryd(3p)	0.002299117	1.055785976 Hartree
350	O36 Val(2p)	1.321095746	-0.260148525 Hartree
351	O36 Ryd(3p)	0.001029933	1.098814938 Hartree
352	O36 Val(2p)	1.553265053	-0.273108831 Hartree
353	O36 Ryd(3p)	0.001643592	1.040269590 Hartree
354	O36 Ryd(3d)	0.001845284	2.218543685 Hartree
355	O36 Ryd(3d)	0.000572359	1.942409060 Hartree
356	O36 Ryd(3d)	0.001760608	2.486058752 Hartree
357	O36 Ryd(3d)	0.001395292	2.398669553 Hartree
358	O36 Ryd(3d)	0.001433237	2.028268670 Hartree
359	H37 Val(1S)	0.727530184	0.095287372 Hartree
360	H37 Ryd(2S)	0.001612649	0.686000692 Hartree

Natural Hybrid Orbitals

Display Range		- / 360
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(N2) 1s(21.77%)p3.59(78.10%)d0.01(0.13%)	0.783810911	-0.086869267 Hartree
2	BD(1)N2(C1) 2s(35.34%)p1.83(64.63%)d0.00(0.03%)	1.227670958	-0.329223244 Hartree
3	BD(1)C1(C6) 1s(26.71%)p2.74(73.24%)d0.00(0.05%)	1.000901716	-0.127326304 Hartree
4	BD(1)C6(C1) 6s(30.06%)p2.33(69.90%)d0.00(0.03%)	0.984252951	-0.112329163 Hartree
5	BD(1)C1(H24) 1s(24.11%)p3.15(75.83%)d0.00(0.06%)	1.272001971	-0.164411904 Hartree
6	BD(1)H24(C1) 24s(100.00%)	0.721640681	0.093352122 Hartree
7	BD(1)C1(C25) 1s(27.37%)p2.65(72.58%)d0.00(0.05%)	1.000277061	-0.123977598 Hartree
8	BD(1)C25(C1) 25s(31.17%)p2.21(68.80%)d0.00(0.03%)	1.017237634	-0.125861541 Hartree
9	BD(1)N2(C3) 2s(35.57%)p1.81(64.39%)d0.00(0.04%)	1.262825756	-0.338298389 Hartree
10	BD(1)C3(N2) 3s(33.77%)p1.96(66.11%)d0.00(0.12%)	0.800367749	-0.040461765 Hartree
11	BD(1)N2(H23) 2s(26.98%)p2.70(72.97%)d0.00(0.05%)	1.432948777	-0.348028698 Hartree
12	BD(1)H23(N2) 23s(100.00%)	0.562525335	0.135823415 Hartree
13	BD(1)C3(N4) 3s(30.92%)p2.23(68.95%)d0.00(0.13%)	0.785276871	-0.055875668 Hartree
14	BD(1)N4(C3) 4s(33.84%)p1.95(66.13%)d0.00(0.03%)	1.289997739	-0.358909706 Hartree
15	BD(1)C3(O22) 3s(33.28%)p2.00(66.63%)d0.00(0.09%)	0.722818905	0.003920116 Hartree
16	BD(1)O22(C3) 22s(37.98%)p1.62(61.67%)d0.01(0.36%)	1.302553550	-0.461136362 Hartree
17	BD(2)C3(O22) 3s(1.83%)p53.43(97.97%)d0.11(0.20%)	0.827377962	-0.118560946 Hartree
18	BD(2)O22(C3) 22s(2.16%)p45.07(97.51%)d0.15(0.32%)	1.504067110	-0.246080499 Hartree
19	BD(1)N4(C5) 4s(37.62%)p1.66(62.35%)d0.00(0.03%)	1.231873276	-0.343063058 Hartree
20	BD(1)C5(N4) 5s(26.95%)p2.71(72.94%)d0.00(0.12%)	0.781003952	-0.055139310 Hartree
21	BD(1)N4(H21) 4s(27.39%)p2.65(72.57%)d0.00(0.04%)	1.440362552	-0.370340167 Hartree
22	BD(1)H21(N4) 21s(100.00%)	0.558103090	0.123440763 Hartree
23	BD(1)C5(C6) 5s(39.44%)p1.53(60.53%)d0.00(0.04%)	1.002218697	-0.073999536 Hartree
24	BD(1)C6(C5) 6s(37.48%)p1.67(62.48%)d0.00(0.04%)	0.997074961	-0.068563113 Hartree
25	BD(2)C5(C6) 5s(0.01%)p1.00(99.91%)d0.00(0.08%)	0.901851596	-0.133373674 Hartree
26	BD(2)C6(C5) 6s(0.01%)p1.00(99.96%)d0.00(0.04%)	1.177628333	-0.126209841 Hartree
27	BD(1)C5(C17) 5s(33.56%)p1.98(66.41%)d0.00(0.03%)	1.030038616	-0.149244899 Hartree
28	BD(1)C17(C5) 17s(27.21%)p2.67(72.73%)d0.00(0.05%)	0.966409205	-0.120386576 Hartree
29	BD(1)C6(C7) 6s(32.40%)p2.08(67.55%)d0.00(0.04%)	1.059155551	-0.135938133 Hartree
30	BD(1)C7(C6) 7s(39.38%)p1.54(60.57%)d0.00(0.05%)	0.969153057	-0.096634013 Hartree
31	BD(1)C7(O8) 7s(33.06%)p2.02(66.83%)d0.00(0.11%)	0.698925789	0.012063650 Hartree
32	BD(1)O8(C7) 8s(41.24%)p1.42(58.40%)d0.01(0.36%)	1.315156495	-0.499387196 Hartree
33	BD(2)C7(O8) 7s(0.02%)p99.99(99.79%)d12.45(0.20%)	0.803706629	-0.125828843 Hartree
34	BD(2)O8(C7) 8s(0.02%)p99.99(99.67%)d15.84(0.31%)	1.487118069	-0.247584225 Hartree
35	BD(1)C7(O9) 7s(27.52%)p2.63(72.23%)d0.01(0.25%)	0.687213804	-0.044509297 Hartree
36	BD(1)O9(C7) 9s(32.62%)p2.06(67.31%)d0.00(0.06%)	1.403101351	-0.503155346 Hartree
37	BD(1)O9(C10) 9s(28.46%)p2.51(71.48%)d0.00(0.06%)	1.390784886	-0.476956269 Hartree
38	BD(1)C10(O9) 10s(18.79%)p4.31(80.94%)d0.01(0.27%)	0.628958089	-0.077536730 Hartree
39	BD(1)C10(C11) 10s(29.38%)p2.40(70.57%)d0.00(0.05%)	1.002401000	-0.120103747 Hartree
40	BD(1)C11(C10) 11s(27.79%)p2.60(72.16%)d0.00(0.04%)	0.998396920	-0.119369888 Hartree
41	BD(1)C10(H15) 10s(25.98%)p2.85(73.95%)d0.00(0.07%)	1.235682637	-0.153165047 Hartree
42	BD(1)H15(C10) 15s(100.00%)	0.771442778	0.076684946 Hartree
43	BD(1)C10(H16) 10s(26.00%)p2.84(73.92%)d0.00(0.07%)	1.236055361	-0.153235997 Hartree
44	BD(1)H16(C10) 16s(100.00%)	0.771175591	0.076954777 Hartree
45	BD(1)C11(H12) 11s(23.81%)p3.20(76.13%)d0.00(0.06%)	1.229833230	-0.143048143 Hartree
46	BD(1)H12(C11) 12s(100.00%)	0.757548882	0.070151797 Hartree
47	BD(1)C11(H13) 11s(24.21%)p3.13(75.73%)d0.00(0.06%)	1.234382081	-0.144047660 Hartree
48	BD(1)H13(C11) 13s(100.00%)	0.763149492	0.074552667 Hartree
49	BD(1)C11(H14) 11s(24.20%)p3.13(75.74%)d0.00(0.06%)	1.234106581	-0.144021943 Hartree
50	BD(1)H14(C11) 14s(100.00%)	0.763436175	0.074231409 Hartree
51	BD(1)C17(H18) 17s(24.05%)p3.16(75.90%)d0.00(0.06%)	1.250052174	-0.163369312 Hartree
52	BD(1)H18(C17) 18s(100.00%)	0.730792207	0.071609951 Hartree
53	BD(1)C17(H19) 17s(24.65%)p3.05(75.30%)d0.00(0.05%)	1.257980887	-0.162556338 Hartree
54	BD(1)H19(C17) 19s(100.00%)	0.727596889	0.080529026 Hartree
55	BD(1)C17(H20) 17s(24.08%)p3.15(75.86%)d0.00(0.06%)	1.228469053	-0.159897679 Hartree
56	BD(1)H20(C17) 20s(100.00%)	0.765459964	0.051874215 Hartree
57	BD(1)C25(C26) 25s(34.00%)p1.94(65.96%)d0.00(0.04%)	1.001017332	-0.077213151 Hartree
58	BD(1)C26(C25) 26s(35.59%)p1.81(64.37%)d0.00(0.04%)	0.993319537	-0.065890384 Hartree
59	BD(2)C25(C26) 25s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.999035074	-0.117969664 Hartree
60	BD(2)C26(C25) 26s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.954531774	-0.123481460 Hartree
61	BD(1)C25(C30) 25s(34.81%)p1.87(65.15%)d0.00(0.04%)	1.017180596	-0.083142007 Hartree
62	BD(1)C30(C25) 30s(34.86%)p1.87(65.10%)d0.00(0.04%)	0.979910706	-0.061531540 Hartree
63	BD(1)C26(C27) 26s(33.90%)p1.95(66.06%)d0.00(0.05%)	0.982525662	-0.072325038 Hartree
64	BD(1)C27(C26) 27s(37.89%)p1.64(62.07%)d0.00(0.03%)	1.013639044	-0.091911688 Hartree
65	BD(1)C26(H37) 26s(30.49%)p2.28(69.47%)d0.00(0.05%)	1.264744118	-0.165720762 Hartree
66	BD(1)H37(C26) 37s(100.00%)	0.727520538	0.097324385 Hartree
67	BD(1)C27(C28) 27s(37.83%)p1.64(62.13%)d0.00(0.03%)	1.022090546	-0.098640861 Hartree
68	BD(1)C28(C27) 28s(33.53%)p1.98(66.43%)d0.00(0.05%)	0.976432256	-0.070826027 Hartree
69	BD(2)C27(C28) 27s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.073949453	-0.141793357 Hartree
70	BD(2)C28(C27) 28s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.957152344	-0.121977249 Hartree
71	BD(1)C27(N34) 27s(24.20%)p3.13(75.66%)d0.01(0.14%)	0.814993192	-0.122368367 Hartree
72	BD(1)N34(C27) 34s(36.30%)p1.75(63.67%)d0.00(0.03%)	1.279180328	-0.406282758 Hartree
73	BD(1)C28(C29) 28s(35.55%)p1.81(64.42%)d0.00(0.04%)	1.005016000	-0.073190959 Hartree
74	BD(1)C29(C28) 29s(34.89%)p1.86(65.06%)d0.00(0.04%)	0.986954854	-0.068811482 Hartree
75	BD(1)C28(H33) 28s(30.89%)p2.24(69.06%)d0.00(0.05%)	1.264648253	-0.165734036 Hartree
76	BD(1)H33(C28) 33s(100.00%)	0.728007587	0.098952572 Hartree
77	BD(1)C29(C30) 29s(35.19%)p1.84(64.77%)d0.00(0.04%)	0.995155495	-0.069543189 Hartree
78	BD(1)C30(C29) 30s(35.16%)p1.84(64.80%)d0.00(0.04%)	0.999817337	-0.072275552 Hartree
79	BD(2)C29(C30) 29s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.991740991	-0.121790498 Hartree
80	BD(2)C30(C29) 30s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.947408061	-0.117782391 Hartree
81	BD(1)C29(H32) 29s(29.87%)p2.35(70.08%)d0.00(0.05%)	1.242564856	-0.156511028 Hartree
82	BD(1)H32(C29) 32s(100.00%)	0.751450658	0.085922211 Hartree
83	BD(1)C30(H31) 30s(29.94%)p2.34(70.01%)d0.00(0.05%)	1.255170480	-0.155689683 Hartree
84	BD(1)H31(C30) 31s(100.00%)	0.739275343	0.099507618 Hartree
85	BD(1)N34(O35) 34s(31.79%)p2.14(68.11%)d0.00(0.10%)	0.998468506	-0.319018422 Hartree
86	BD(1)O35(N34) 35s(25.12%)p2.97(74.74%)d0.01(0.14%)	1.053842012	-0.342489508 Hartree
87	BD(1)N34(O36) 34s(31.80%)p2.14(68.09%)d0.00(0.10%)	0.998475879	-0.319037055 Hartree
88	BD(1)O36(N34) 36s(25.13%)p2.97(74.73%)d0.01(0.14%)	1.053983141	-0.342538222 Hartree
89	BD(2)N34(O36) 34s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.167557674	-0.306455991 Hartree
90	BD(2)O36(N34) 36s(0.00%)p1.00(99.75%)d0.00(0.25%)	1.444617887	-0.269163509 Hartree
91	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999100380	-10.119478975 Hartree
92	CR(1)N2 s(100.00%)p0.00(0.00%)	1.999370336	-14.210446375 Hartree
93	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999409430	-10.204929729 Hartree
94	CR(1)N4 s(100.00%)p0.00(0.00%)	1.999301871	-14.224913975 Hartree
95	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998964617	-10.129899219 Hartree
96	CR(1)C6 s(100.00%)p0.00(0.00%)	1.998784160	-10.063134646 Hartree
97	CR(1)C7 s(100.00%)	1.999284203	-10.199102261 Hartree
98	CR(1)O8 s(100.00%)p0.00(0.00%)	1.999784042	-18.874593822 Hartree
99	CR(1)O9 s(100.00%)	1.999736827	-18.986981810 Hartree
100	CR(1)C10 s(100.00%)	1.999269446	-10.133889812 Hartree
101	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999445561	-10.066655417 Hartree
102	CR(1)C17 s(100.00%)p0.00(0.00%)	1.999363326	-10.079746408 Hartree
103	CR(1)O22 s(100.00%)p0.00(0.00%)	1.999800278	-18.860721116 Hartree
104	CR(1)C25 s(100.00%)p0.00(0.00%)	1.998991758	-10.068754540 Hartree
105	CR(1)C26 s(100.00%)p0.00(0.00%)	1.998940006	-10.062863917 Hartree
106	CR(1)C27 s(100.00%)	1.998744590	-10.111112894 Hartree
107	CR(1)C28 s(100.00%)p0.00(0.00%)	1.999012752	-10.066891242 Hartree
108	CR(1)C29 s(100.00%)p0.00(0.00%)	1.999109447	-10.066807537 Hartree
109	CR(1)C30 s(100.00%)p0.00(0.00%)	1.999033903	-10.061838384 Hartree
110	CR(1)N34 s(100.00%)	1.999546765	-14.422211674 Hartree
111	CR(1)O35 s(100.00%)p0.00(0.00%)	1.999825937	-18.967968626 Hartree
112	CR(1)O36 s(100.00%)p0.00(0.00%)	1.999825668	-18.967982759 Hartree
113	LP(1)N2 s(2.03%)p48.23(97.94%)d0.01(0.02%)	1.737272473	-0.269724419 Hartree
114	LP(1)N4 s(1.07%)p92.69(98.92%)d0.01(0.01%)	1.676947357	-0.282299745 Hartree
115	LP(1)O8 s(58.67%)p0.70(41.28%)d0.00(0.05%)	1.975643300	-0.688390947 Hartree
116	LP(2)O8 s(0.02%)p99.99(99.74%)d10.43(0.24%)	1.851114464	-0.259346315 Hartree
117	LP(1)O9 s(38.89%)p1.57(61.05%)d0.00(0.05%)	1.961994922	-0.571562248 Hartree
118	LP(2)O9 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.804616442	-0.324807447 Hartree
119	LP(1)O22 s(59.82%)p0.67(40.13%)d0.00(0.04%)	1.975609722	-0.678024278 Hartree
120	LP(2)O22 s(0.00%)p1.00(99.74%)d0.00(0.26%)	1.843054927	-0.244205319 Hartree
121	LP(1)O35 s(74.85%)p0.34(25.14%)d0.00(0.00%)	1.981293702	-0.793359127 Hartree
122	LP(2)O35 s(0.14%)p99.99(99.76%)d0.69(0.10%)	1.898683349	-0.287684990 Hartree
123	LP(3)O35 s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.444936709	-0.270765905 Hartree
124	LP(1)O36 s(74.83%)p0.34(25.16%)d0.00(0.00%)	1.981224008	-0.793098459 Hartree
125	LP(2)O36 s(0.15%)p99.99(99.75%)d0.63(0.10%)	1.898039194	-0.287717111 Hartree
126	RY*(1)C1 s(0.40%)p99.99(96.96%)d6.55(2.64%)	0.008290084	1.162013549 Hartree
127	RY*(2)C1 s(0.10%)p99.99(98.36%)d14.66(1.54%)	0.003405910	0.733277259 Hartree
128	RY*(3)C1 s(9.75%)p2.14(20.82%)d7.12(69.44%)	0.001250254	1.728821530 Hartree
129	RY*(4)C1 s(2.15%)p31.90(68.60%)d13.60(29.25%)	0.001208694	1.179113774 Hartree
130	RY*(5)C1 s(9.72%)p0.63(6.14%)d8.66(84.14%)	0.000824302	1.939747717 Hartree
131	RY*(6)C1 s(69.63%)p0.01(0.44%)d0.43(29.93%)	0.000386727	1.784243255 Hartree
132	RY*(7)C1 s(5.38%)p0.86(4.61%)d16.71(90.00%)	0.000280843	2.047873880 Hartree
133	RY*(8)C1 s(1.38%)p1.13(1.56%)d70.50(97.06%)	0.000215682	2.161793806 Hartree
134	RY*(9)C1 s(25.40%)p0.07(1.83%)d2.86(72.77%)	0.000050772	2.744041110 Hartree
135	RY*(10)C1 s(76.12%)p0.01(0.93%)d0.30(22.95%)	0.000019493	3.906055608 Hartree
136	RY*(1)N2 s(1.06%)p90.30(96.12%)d2.65(2.82%)	0.003638440	0.937400560 Hartree
137	RY*(2)N2 s(15.49%)p4.78(74.05%)d0.68(10.46%)	0.001748154	1.472848291 Hartree
138	RY*(3)N2 s(64.75%)p0.35(22.95%)d0.19(12.29%)	0.001386796	1.452529993 Hartree
139	RY*(4)N2 s(9.96%)p7.56(75.35%)d1.47(14.68%)	0.000688546	1.482930382 Hartree
140	RY*(5)N2 s(0.12%)p19.38(2.24%)d99.99(97.65%)	0.000275130	1.975330080 Hartree
141	RY*(6)N2 s(2.38%)p7.01(16.70%)d33.96(80.92%)	0.000104697	2.127426327 Hartree
142	RY*(7)N2 s(9.40%)p0.61(5.78%)d9.02(84.82%)	0.000054168	2.391635207 Hartree
143	RY*(8)N2 s(41.18%)p0.02(0.77%)d1.41(58.05%)	0.000040973	2.712904719 Hartree
144	RY*(9)N2 s(46.07%)p0.03(1.25%)d1.14(52.68%)	0.000016558	3.022087474 Hartree
145	RY*(10)N2 s(9.67%)p0.50(4.84%)d8.84(85.49%)	0.000022148	2.064445713 Hartree
146	RY*(1)C3 s(9.90%)p8.97(88.79%)d0.13(1.31%)	0.017693294	0.783779977 Hartree
147	RY*(2)C3 s(0.48%)p99.99(78.54%)d43.42(20.98%)	0.011709618	1.106239896 Hartree
148	RY*(3)C3 s(0.21%)p56.87(11.73%)d99.99(88.07%)	0.004428937	2.043533812 Hartree
149	RY*(4)C3 s(6.01%)p1.52(9.15%)d14.11(84.83%)	0.001888527	1.805416093 Hartree
150	RY*(5)C3 s(0.49%)p42.99(21.01%)d99.99(78.50%)	0.001814961	2.168217308 Hartree
151	RY*(6)C3 s(62.90%)p0.10(6.38%)d0.49(30.72%)	0.001202219	1.820720594 Hartree
152	RY*(7)C3 s(61.12%)p0.04(2.73%)d0.59(36.15%)	0.000449535	2.020641428 Hartree
153	RY*(8)C3 s(8.12%)p8.61(69.92%)d2.71(21.97%)	0.000280817	1.225233856 Hartree
154	RY*(9)C3 s(45.98%)p0.26(12.09%)d0.91(41.92%)	0.000212862	3.057199590 Hartree
155	RY*(10)C3 s(4.99%)p0.00(0.00%)d19.05(95.01%)	0.000011941	2.328672269 Hartree
156	RY*(1)N4 s(1.05%)p85.81(89.80%)d8.74(9.15%)	0.002757265	1.513362662 Hartree
157	RY*(2)N4 s(0.33%)p99.99(89.60%)d30.97(10.08%)	0.001911028	0.940875239 Hartree
158	RY*(3)N4 s(55.95%)p0.72(40.44%)d0.06(3.60%)	0.001284243	1.350629978 Hartree
159	RY*(4)N4 s(28.74%)p1.86(53.44%)d0.62(17.82%)	0.000844469	1.539954080 Hartree
160	RY*(5)N4 s(0.20%)p24.67(4.99%)d99.99(94.81%)	0.000355158	1.923027836 Hartree
161	RY*(6)N4 s(2.00%)p3.63(7.27%)d45.35(90.73%)	0.000106794	2.251041846 Hartree
162	RY*(7)N4 s(0.34%)p9.09(3.13%)d99.99(96.53%)	0.000057459	1.808632009 Hartree
163	RY*(8)N4 s(19.66%)p0.24(4.66%)d3.85(75.67%)	0.000024307	2.536992551 Hartree
164	RY*(9)N4 s(8.16%)p0.82(6.67%)d10.44(85.17%)	0.000030223	2.099989605 Hartree
165	RY*(10)N4 s(83.64%)p0.00(0.05%)d0.20(16.32%)	0.000009002	3.803723383 Hartree
166	RY*(1)C5 s(1.02%)p91.00(92.91%)d5.94(6.07%)	0.005425094	1.239503724 Hartree
167	RY*(2)C5 s(0.09%)p99.99(95.40%)d49.50(4.51%)	0.003817444	0.837741860 Hartree
168	RY*(3)C5 s(0.19%)p99.99(52.66%)d99.99(47.15%)	0.002612062	1.270204206 Hartree
169	RY*(4)C5 s(1.59%)p18.86(29.95%)d43.12(68.47%)	0.001372787	1.530644532 Hartree
170	RY*(5)C5 s(90.76%)p0.01(0.70%)d0.09(8.54%)	0.000432913	1.073640075 Hartree
171	RY*(6)C5 s(2.39%)p1.53(3.65%)d39.31(93.96%)	0.000412115	2.345001655 Hartree
172	RY*(7)C5 s(7.18%)p1.04(7.51%)d11.88(85.31%)	0.000150179	2.138108196 Hartree
173	RY*(8)C5 s(9.65%)p1.59(15.37%)d7.77(74.99%)	0.000157091	1.964898856 Hartree
174	RY*(9)C5 s(86.76%)p0.02(1.85%)d0.13(11.38%)	0.000097168	3.809716824 Hartree
175	RY*(10)C5 s(0.42%)p0.53(0.22%)d99.99(99.36%)	0.000015638	2.327089673 Hartree
176	RY*(1)C6 s(0.62%)p99.99(97.39%)d3.21(1.99%)	0.005287995	1.221525692 Hartree
177	RY*(2)C6 s(0.31%)p99.99(95.93%)d12.20(3.77%)	0.003644859	1.088694608 Hartree
178	RY*(3)C6 s(4.03%)p22.29(89.88%)d1.51(6.08%)	0.003261830	1.035143862 Hartree
179	RY*(4)C6 s(86.41%)p0.03(2.98%)d0.12(10.61%)	0.001089716	1.317352657 Hartree
180	RY*(5)C6 s(0.15%)p6.49(0.99%)d99.99(98.86%)	0.000274869	1.954489990 Hartree
181	RY*(6)C6 s(0.54%)p7.18(3.89%)d99.99(95.56%)	0.000163584	2.085163025 Hartree
182	RY*(7)C6 s(7.85%)p0.32(2.52%)d11.41(89.63%)	0.000122151	2.232374945 Hartree
183	RY*(8)C6 s(1.99%)p3.07(6.10%)d46.25(91.92%)	0.000122582	2.257294835 Hartree
184	RY*(9)C6 s(59.70%)p0.00(0.17%)d0.67(40.14%)	0.000044394	3.552710286 Hartree
185	RY*(10)C6 s(38.43%)p0.01(0.27%)d1.59(61.29%)	0.000022377	2.991612118 Hartree
186	RY*(1)C7 s(4.09%)p23.36(95.60%)d0.08(0.31%)	0.019946887	0.880092558 Hartree
187	RY*(2)C7 s(9.78%)p6.57(64.24%)d2.66(25.98%)	0.006688692	1.291431175 Hartree
188	RY*(3)C7 s(0.01%)p99.99(2.03%)d99.99(97.96%)	0.003349623	2.185820895 Hartree
189	RY*(4)C7 s(6.45%)p1.99(12.83%)d12.51(80.72%)	0.003142187	2.372401070 Hartree
190	RY*(5)C7 s(0.46%)p36.16(16.74%)d99.99(82.80%)	0.001394372	1.714447401 Hartree
191	RY*(6)C7 s(36.22%)p0.70(25.39%)d1.06(38.39%)	0.001055230	2.126175983 Hartree
192	RY*(7)C7 s(45.74%)p0.05(2.43%)d1.13(51.83%)	0.000724656	2.727779567 Hartree
193	RY*(8)C7 s(0.24%)p99.99(80.57%)d79.68(19.19%)	0.000408003	0.898494562 Hartree
194	RY*(9)C7 s(89.25%)p0.01(0.63%)d0.11(10.12%)	0.000168670	2.281892868 Hartree
195	RY*(10)C7 s(7.79%)p0.01(0.12%)d11.82(92.10%)	0.000024560	2.334513266 Hartree
196	RY*(1)O8 s(7.23%)p12.66(91.61%)d0.16(1.16%)	0.001427358	1.449513928 Hartree
197	RY*(2)O8 s(0.14%)p99.99(99.75%)d0.84(0.12%)	0.000846287	1.055751288 Hartree
198	RY*(3)O8 s(73.40%)p0.12(8.49%)d0.25(18.11%)	0.000234942	2.276251341 Hartree
199	RY*(4)O8 s(10.27%)p6.00(61.66%)d2.73(28.06%)	0.000184686	1.697397767 Hartree
200	RY*(5)O8 s(60.67%)p0.18(11.10%)d0.47(28.23%)	0.000113455	2.333966071 Hartree
201	RY*(6)O8 s(31.88%)p0.20(6.39%)d1.94(61.74%)	0.000086757	2.110302808 Hartree
202	RY*(7)O8 s(0.71%)p0.30(0.21%)d99.99(99.08%)	0.000045440	1.831631164 Hartree
203	RY*(8)O8 s(13.44%)p1.44(19.39%)d5.00(67.17%)	0.000011708	2.956565270 Hartree
204	RY*(9)O8 s(0.53%)p0.14(0.07%)d99.99(99.39%)	0.000008365	1.881241698 Hartree
205	RY*(10)O8 s(1.76%)p1.28(2.26%)d54.49(95.98%)	0.000003089	1.979141625 Hartree
206	RY*(1)O9 s(40.70%)p1.33(54.22%)d0.12(5.08%)	0.003094884	1.286602824 Hartree
207	RY*(2)O9 s(0.03%)p99.99(93.20%)d99.99(6.77%)	0.001969541	1.100396782 Hartree
208	RY*(3)O9 s(5.57%)p14.73(82.03%)d2.23(12.40%)	0.000881628	1.780475210 Hartree
209	RY*(4)O9 s(63.92%)p0.51(32.57%)d0.05(3.51%)	0.000404907	1.938905674 Hartree
210	RY*(5)O9 s(0.15%)p15.35(2.37%)d99.99(97.48%)	0.000150879	1.974136625 Hartree
211	RY*(6)O9 s(4.07%)p1.43(5.82%)d22.15(90.11%)	0.000122769	2.317955614 Hartree
212	RY*(7)O9 s(3.30%)p2.79(9.23%)d26.47(87.47%)	0.000090097	2.569652169 Hartree
213	RY*(8)O9 s(82.12%)p0.19(15.78%)d0.03(2.11%)	0.000048253	3.640544327 Hartree
214	RY*(9)O9 s(0.00%)p1.00(4.56%)d20.93(95.44%)	0.000023501	1.902436007 Hartree
215	RY*(10)O9 s(0.16%)p2.99(0.47%)d99.99(99.37%)	0.000008962	2.204037425 Hartree
216	RY*(1)C10 s(13.63%)p5.88(80.20%)d0.45(6.17%)	0.004181138	0.921239351 Hartree
217	RY*(2)C10 s(22.53%)p2.96(66.76%)d0.48(10.71%)	0.001907983	0.872402554 Hartree
218	RY*(3)C10 s(0.03%)p99.99(70.25%)d99.99(29.73%)	0.001727288	1.245622372 Hartree
219	RY*(4)C10 s(0.26%)p38.08(9.99%)d99.99(89.75%)	0.001018654	1.739389316 Hartree
220	RY*(5)C10 s(10.36%)p3.71(38.50%)d4.93(51.14%)	0.000993234	1.426194497 Hartree
221	RY*(6)C10 s(5.75%)p1.45(8.32%)d14.96(85.94%)	0.000403488	2.118445145 Hartree
222	RY*(7)C10 s(45.41%)p0.07(2.99%)d1.14(51.60%)	0.000120267	1.768542329 Hartree
223	RY*(8)C10 s(0.00%)p1.00(20.63%)d3.85(79.37%)	0.000057902	1.717716161 Hartree
224	RY*(9)C10 s(5.89%)p0.16(0.95%)d15.82(93.16%)	0.000003261	2.085718009 Hartree
225	RY*(10)C10 s(95.99%)p0.02(2.03%)d0.02(1.98%)	0.000010588	4.081542099 Hartree
226	RY*(1)C11 s(1.52%)p61.89(93.97%)d2.97(4.51%)	0.002018131	0.734646672 Hartree
227	RY*(2)C11 s(0.00%)p1.00(79.51%)d0.26(20.49%)	0.001384593	0.942588062 Hartree
228	RY*(3)C11 s(12.22%)p7.06(86.22%)d0.13(1.56%)	0.000392048	0.649344710 Hartree
229	RY*(4)C11 s(82.55%)p0.13(10.50%)d0.08(6.94%)	0.000152773	1.316018094 Hartree
230	RY*(5)C11 s(1.98%)p2.82(5.60%)d46.56(92.41%)	0.000074360	2.021606215 Hartree
231	RY*(6)C11 s(0.00%)p1.00(16.64%)d5.01(83.36%)	0.000025170	1.851241471 Hartree
232	RY*(7)C11 s(2.63%)p0.66(1.73%)d36.40(95.64%)	0.000007066	2.109221192 Hartree
233	RY*(8)C11 s(0.56%)p2.07(1.16%)d99.99(98.28%)	0.000001053	1.859263258 Hartree
234	RY*(9)C11 s(1.60%)p1.82(2.90%)d59.79(95.50%)	0.000003288	1.851266669 Hartree
235	RY*(10)C11 s(96.92%)p0.02(2.00%)d0.01(1.08%)	0.000001673	4.055567830 Hartree
236	RY*(1)H12 s(100.00%)	0.000684919	0.633082847 Hartree
237	RY*(1)H13 s(100.00%)	0.001300834	0.639366083 Hartree
238	RY*(1)H14 s(100.00%)	0.001308656	0.637717718 Hartree
239	RY*(1)H15 s(100.00%)	0.002010286	0.628198309 Hartree
240	RY*(1)H16 s(100.00%)	0.002009926	0.628799201 Hartree
241	RY*(1)C17 s(0.33%)p99.99(95.07%)d13.89(4.60%)	0.002283468	0.793112483 Hartree
242	RY*(2)C17 s(1.21%)p53.59(64.69%)d28.24(34.10%)	0.000745663	1.075654516 Hartree
243	RY*(3)C17 s(27.40%)p2.56(70.23%)d0.09(2.37%)	0.000630043	0.812009664 Hartree
244	RY*(4)C17 s(42.65%)p0.42(17.85%)d0.93(39.49%)	0.000183898	1.645559246 Hartree
245	RY*(5)C17 s(5.81%)p1.98(11.51%)d14.24(82.69%)	0.000058715	1.919998146 Hartree
246	RY*(6)C17 s(1.75%)p14.74(25.74%)d41.52(72.51%)	0.000057978	1.676443097 Hartree
247	RY*(7)C17 s(0.31%)p3.58(1.12%)d99.99(98.57%)	0.000009769	2.129406562 Hartree
248	RY*(8)C17 s(97.20%)p0.01(1.25%)d0.02(1.55%)	0.000005417	4.089686152 Hartree
249	RY*(9)C17 s(16.85%)p0.32(5.35%)d4.62(77.80%)	0.000012529	1.787321984 Hartree
250	RY*(10)C17 s(6.50%)p1.14(7.40%)d13.25(86.10%)	0.000010999	1.813381016 Hartree
251	RY*(1)H18 s(100.00%)	0.000877974	0.647215178 Hartree
252	RY*(1)H19 s(100.00%)	0.000877223	0.665469273 Hartree
253	RY*(1)H20 s(100.00%)	0.000884676	0.645552040 Hartree
254	RY*(1)H21 s(100.00%)	0.002494175	0.596330058 Hartree
255	RY*(1)O22 s(0.08%)p99.99(97.53%)d30.48(2.40%)	0.001363658	1.265794265 Hartree
256	RY*(2)O22 s(0.26%)p99.99(98.12%)d6.13(1.62%)	0.000878384	1.117317498 Hartree
257	RY*(3)O22 s(55.29%)p0.65(35.78%)d0.16(8.93%)	0.000373111	2.495633858 Hartree
258	RY*(4)O22 s(37.89%)p1.28(48.50%)d0.36(13.62%)	0.000126362	1.661694422 Hartree
259	RY*(5)O22 s(18.02%)p0.37(6.62%)d4.18(75.36%)	0.000047342	2.040525922 Hartree
260	RY*(6)O22 s(14.99%)p0.37(5.55%)d5.30(79.46%)	0.000045059	1.958773962 Hartree
261	RY*(7)O22 s(7.83%)p0.13(1.01%)d11.65(91.16%)	0.000050605	2.029308114 Hartree
262	RY*(8)O22 s(63.02%)p0.11(6.78%)d0.48(30.19%)	0.000011418	3.205632963 Hartree
263	RY*(9)O22 s(0.60%)p0.94(0.56%)d99.99(98.84%)	0.000004904	1.895613316 Hartree
264	RY*(10)O22 s(2.06%)p0.24(0.50%)d47.40(97.44%)	0.000003612	1.863745393 Hartree
265	RY*(1)H23 s(100.00%)	0.002407610	0.589070025 Hartree
266	RY*(1)H24 s(100.00%)	0.002346502	0.650215631 Hartree
267	RY*(1)C25 s(0.97%)p95.59(92.89%)d6.31(6.14%)	0.005463710	1.279172709 Hartree
268	RY*(2)C25 s(0.81%)p99.99(95.78%)d4.18(3.40%)	0.004649968	1.121734971 Hartree
269	RY*(3)C25 s(3.29%)p27.42(90.18%)d1.98(6.53%)	0.002238369	0.818652262 Hartree
270	RY*(4)C25 s(93.94%)p0.04(3.94%)d0.02(2.13%)	0.000976600	1.104922292 Hartree
271	RY*(5)C25 s(0.01%)p1.00(0.11%)d99.99(99.88%)	0.000587352	1.932742778 Hartree
272	RY*(6)C25 s(0.59%)p5.19(3.08%)d99.99(96.32%)	0.000213584	2.286368533 Hartree
273	RY*(7)C25 s(0.83%)p9.32(7.69%)d99.99(91.49%)	0.000192769	2.015622881 Hartree
274	RY*(8)C25 s(27.68%)p0.14(3.79%)d2.48(68.53%)	0.000071888	2.930379899 Hartree
275	RY*(9)C25 s(49.40%)p0.05(2.51%)d0.97(48.09%)	0.000049062	3.262517064 Hartree
276	RY*(10)C25 s(22.50%)p0.01(0.16%)d3.44(77.34%)	0.000021953	2.669750252 Hartree
277	RY*(1)C26 s(0.11%)p99.99(96.09%)d35.29(3.80%)	0.004949269	1.214280803 Hartree
278	RY*(2)C26 s(0.17%)p99.99(97.23%)d15.39(2.60%)	0.003872492	0.889181984 Hartree
279	RY*(3)C26 s(0.01%)p99.99(82.73%)d99.99(17.26%)	0.000801260	0.833212237 Hartree
280	RY*(4)C26 s(0.00%)p1.00(13.83%)d6.23(86.16%)	0.000595352	1.746853452 Hartree
281	RY*(5)C26 s(97.40%)p0.00(0.41%)d0.02(2.19%)	0.000374411	1.184098333 Hartree
282	RY*(6)C26 s(0.97%)p0.69(0.67%)d99.99(98.36%)	0.000104712	2.423961849 Hartree
283	RY*(7)C26 s(32.70%)p0.11(3.60%)d1.95(63.70%)	0.000062118	2.742690103 Hartree
284	RY*(8)C26 s(2.31%)p1.17(2.71%)d41.13(94.98%)	0.000025399	1.962334829 Hartree
285	RY*(9)C26 s(65.94%)p0.02(1.62%)d0.49(32.44%)	0.000026964	3.516887696 Hartree
286	RY*(10)C26 s(0.41%)p3.05(1.26%)d99.99(98.33%)	0.000022164	2.340739603 Hartree
287	RY*(1)C27 s(0.02%)p99.99(99.50%)d28.17(0.49%)	0.008294894	1.122578544 Hartree
288	RY*(2)C27 s(2.02%)p44.80(90.36%)d3.78(7.62%)	0.005990767	1.179941987 Hartree
289	RY*(3)C27 s(96.81%)p0.02(2.41%)d0.01(0.78%)	0.001060514	0.965125795 Hartree
290	RY*(4)C27 s(0.87%)p85.38(74.57%)d28.12(24.56%)	0.000984478	0.956192630 Hartree
291	RY*(5)C27 s(0.26%)p37.15(9.63%)d99.99(90.12%)	0.000848655	1.782658376 Hartree
292	RY*(6)C27 s(0.01%)p45.56(0.51%)d99.99(99.47%)	0.000292072	2.486374860 Hartree
293	RY*(7)C27 s(0.02%)p99.99(15.37%)d99.99(84.62%)	0.000256197	1.695932668 Hartree
294	RY*(8)C27 s(1.20%)p6.37(7.64%)d76.02(91.16%)	0.000199771	2.277243082 Hartree
295	RY*(9)C27 s(78.15%)p0.00(0.01%)d0.28(21.84%)	0.000060101	3.842353793 Hartree
296	RY*(10)C27 s(20.72%)p0.01(0.15%)d3.82(79.13%)	0.000018187	2.572074573 Hartree
297	RY*(1)C28 s(0.13%)p99.99(96.76%)d24.24(3.11%)	0.004812379	1.141096114 Hartree
298	RY*(2)C28 s(0.08%)p99.99(96.36%)d43.66(3.56%)	0.003582862	0.842058211 Hartree
299	RY*(3)C28 s(0.01%)p1.00(61.97%)d0.61(38.02%)	0.000944008	1.093264081 Hartree
300	RY*(4)C28 s(0.00%)p1.00(32.61%)d2.07(67.39%)	0.000481697	1.477408094 Hartree
301	RY*(5)C28 s(95.46%)p0.00(0.06%)d0.05(4.48%)	0.000343226	1.167831188 Hartree
302	RY*(6)C28 s(2.71%)p0.34(0.92%)d35.53(96.37%)	0.000094540	2.387741106 Hartree
303	RY*(7)C28 s(2.95%)p1.92(5.68%)d30.92(91.36%)	0.000057452	2.250058806 Hartree
304	RY*(8)C28 s(64.12%)p0.00(0.30%)d0.55(35.58%)	0.000043602	3.491955711 Hartree
305	RY*(9)C28 s(0.77%)p6.89(5.31%)d99.99(93.92%)	0.000006599	1.782448078 Hartree
306	RY*(10)C28 s(33.80%)p0.01(0.18%)d1.95(66.03%)	0.000011723	2.850335146 Hartree
307	RY*(1)C29 s(0.38%)p99.99(92.26%)d19.55(7.37%)	0.004848558	1.271534249 Hartree
308	RY*(2)C29 s(0.06%)p99.99(98.80%)d19.47(1.14%)	0.002953632	0.696917581 Hartree
309	RY*(3)C29 s(0.06%)p29.44(1.84%)d99.99(98.10%)	0.000573753	1.905658880 Hartree
310	RY*(4)C29 s(3.14%)p27.18(85.30%)d3.68(11.56%)	0.000393665	0.734444966 Hartree
311	RY*(5)C29 s(95.16%)p0.03(2.73%)d0.02(2.11%)	0.000307624	1.107897526 Hartree
312	RY*(6)C29 s(0.21%)p5.43(1.16%)d99.99(98.63%)	0.000106653	2.351041761 Hartree
313	RY*(7)C29 s(61.27%)p0.01(0.66%)d0.62(38.07%)	0.000047880	3.528078682 Hartree
314	RY*(8)C29 s(1.40%)p5.54(7.74%)d65.00(90.86%)	0.000010034	1.903921852 Hartree
315	RY*(9)C29 s(0.79%)p9.97(7.88%)d99.99(91.33%)	0.000009545	1.922601844 Hartree
316	RY*(10)C29 s(37.56%)p0.05(1.76%)d1.62(60.67%)	0.000011702	2.898068199 Hartree
317	RY*(1)C30 s(0.12%)p99.99(92.93%)d57.96(6.95%)	0.004990347	1.278310803 Hartree
318	RY*(2)C30 s(0.24%)p99.99(97.92%)d7.82(1.84%)	0.002674011	0.765937890 Hartree
319	RY*(3)C30 s(4.21%)p20.54(86.42%)d2.23(9.37%)	0.000678596	0.750562512 Hartree
320	RY*(4)C30 s(0.11%)p28.05(3.23%)d99.99(96.66%)	0.000606963	1.893325854 Hartree
321	RY*(5)C30 s(94.91%)p0.04(4.00%)d0.01(1.09%)	0.000248009	1.067355685 Hartree
322	RY*(6)C30 s(1.36%)p1.74(2.37%)d70.64(96.27%)	0.000097825	2.382120054 Hartree
323	RY*(7)C30 s(58.59%)p0.01(0.77%)d0.69(40.64%)	0.000046438	3.365016149 Hartree
324	RY*(8)C30 s(1.59%)p3.61(5.73%)d58.32(92.68%)	0.000030836	2.308380703 Hartree
325	RY*(9)C30 s(37.94%)p0.01(0.56%)d1.62(61.50%)	0.000010983	2.912211823 Hartree
326	RY*(10)C30 s(0.97%)p6.39(6.20%)d95.72(92.83%)	0.000012608	1.833921975 Hartree
327	RY*(1)H31 s(100.00%)	0.001228652	0.609632130 Hartree
328	RY*(1)H32 s(100.00%)	0.000762684	0.549881703 Hartree
329	RY*(1)H33 s(100.00%)	0.001360260	0.580527421 Hartree
330	RY*(1)N34 s(0.00%)p1.00(97.42%)d0.03(2.58%)	0.016568344	1.144597301 Hartree
331	RY*(2)N34 s(8.98%)p6.47(58.09%)d3.67(32.93%)	0.009697116	1.355170763 Hartree
332	RY*(3)N34 s(0.00%)p1.00(0.28%)d99.99(99.72%)	0.008557628	1.994613091 Hartree
333	RY*(4)N34 s(18.74%)p0.97(18.25%)d3.36(63.01%)	0.003270905	2.272133389 Hartree
334	RY*(5)N34 s(0.00%)p1.00(2.71%)d35.85(97.28%)	0.002959162	2.481100573 Hartree
335	RY*(6)N34 s(0.01%)p1.00(18.79%)d4.32(81.20%)	0.001315932	1.643779625 Hartree
336	RY*(7)N34 s(75.42%)p0.06(4.74%)d0.26(19.83%)	0.000267264	3.048938182 Hartree
337	RY*(8)N34 s(78.21%)p0.24(18.89%)d0.04(2.90%)	0.000159516	1.497829446 Hartree
338	RY*(9)N34 s(0.00%)p1.00(81.20%)d0.23(18.80%)	0.000033062	0.948083439 Hartree
339	RY*(10)N34 s(18.75%)p0.00(0.03%)d4.33(81.22%)	0.000013421	2.564256732 Hartree
340	RY*(1)O35 s(5.67%)p15.90(90.23%)d0.72(4.09%)	0.002445615	1.142354157 Hartree
341	RY*(2)O35 s(0.00%)p1.00(96.36%)d0.04(3.64%)	0.001894719	0.988437221 Hartree
342	RY*(3)O35 s(72.09%)p0.29(20.65%)d0.10(7.26%)	0.001406839	1.763133737 Hartree
343	RY*(4)O35 s(15.27%)p4.31(65.76%)d1.24(18.97%)	0.000091671	1.178684372 Hartree
344	RY*(5)O35 s(73.77%)p0.08(5.78%)d0.28(20.45%)	0.000039083	2.958912330 Hartree
345	RY*(6)O35 s(3.15%)p0.12(0.37%)d30.61(96.48%)	0.000035914	1.880124391 Hartree
346	RY*(7)O35 s(0.83%)p4.46(3.69%)d99.99(95.48%)	0.000003971	2.187791505 Hartree
347	RY*(8)O35 s(7.31%)p0.96(7.03%)d11.71(85.66%)	0.000002293	1.879870979 Hartree
348	RY*(9)O35 s(3.00%)p3.13(9.40%)d29.19(87.60%)	0.000005553	2.081199883 Hartree
349	RY*(10)O35 s(18.79%)p0.07(1.29%)d4.25(79.92%)	0.000009518	2.993721386 Hartree
350	RY*(1)O36 s(5.18%)p17.53(90.74%)d0.79(4.08%)	0.002443356	1.145790402 Hartree
351	RY*(2)O36 s(0.01%)p99.99(96.36%)d99.99(3.63%)	0.002288592	0.987807994 Hartree
352	RY*(3)O36 s(72.52%)p0.28(20.22%)d0.10(7.27%)	0.001411993	1.779319189 Hartree
353	RY*(4)O36 s(17.21%)p3.76(64.74%)d1.05(18.04%)	0.000097326	1.170962884 Hartree
354	RY*(5)O36 s(74.73%)p0.09(7.05%)d0.24(18.22%)	0.000041831	3.001274836 Hartree
355	RY*(6)O36 s(0.80%)p0.31(0.24%)d99.99(98.96%)	0.000035882	1.844647214 Hartree
356	RY*(7)O36 s(3.33%)p0.70(2.33%)d28.33(94.34%)	0.000002270	1.948485348 Hartree
357	RY*(8)O36 s(10.23%)p0.59(6.07%)d8.19(83.71%)	0.000005363	2.619536221 Hartree
358	RY*(9)O36 s(10.64%)p0.24(2.51%)d8.16(86.85%)	0.000005822	2.549050454 Hartree
359	RY*(10)O36 s(5.24%)p1.97(10.35%)d16.11(84.41%)	0.000008508	2.043288190 Hartree
360	RY*(1)H37 s(100.00%)	0.001622296	0.683963679 Hartree

Natural Bond Orbitals

Display Range		- / 360
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-N2	1, 2	1.982876220	-0.755069590 Hartree
2	BD(1)C1-C6	3, 4	1.957857822	-0.623053671 Hartree
3	BD(1)C1-H24	5, 6	1.971318581	-0.515929896 Hartree
4	BD(1)C1-C25	7, 8	1.970329607	-0.626423761 Hartree
5	BD(1)N2-C3	9, 10	1.988616487	-0.840599621 Hartree
6	BD(1)N2-H23	11, 12	1.981555757	-0.658256724 Hartree
7	BD(1)C3-N4	13, 14	1.985737181	-0.814324752 Hartree
8	BD(1)C3-O22	15, 16	1.993863288	-1.021824924 Hartree
9	BD(2)C3-O22	17, 18	1.988425427	-0.404201185 Hartree
10	BD(1)N4-C5	19, 20	1.985039825	-0.836364737 Hartree
11	BD(1)N4-H21	21, 22	1.984003829	-0.677534877 Hartree
12	BD(1)C5-C6	23, 24	1.973948762	-0.756482691 Hartree
13	BD(2)C5-C6	25, 26	1.844550993	-0.284958272 Hartree
14	BD(1)C5-C17	27, 28	1.979845603	-0.656867029 Hartree
15	BD(1)C6-C7	29, 30	1.971229323	-0.687365643 Hartree
16	BD(1)C7-O8	31, 32	1.996042560	-1.067731534 Hartree
17	BD(2)C7-O8	33, 34	1.980983542	-0.376203105 Hartree
18	BD(1)C7-O9	35, 36	1.991658402	-0.915464893 Hartree
19	BD(1)O9-C10	37, 38	1.988534404	-0.808834438 Hartree
20	BD(1)C10-C11	39, 40	1.991846739	-0.627043347 Hartree
21	BD(1)C10-H15	41, 42	1.987093383	-0.523423679 Hartree
22	BD(1)C10-H16	43, 44	1.987200229	-0.523434233 Hartree
23	BD(1)C11-H12	45, 46	1.983100854	-0.510589215 Hartree
24	BD(1)C11-H13	47, 48	1.989731335	-0.509941829 Hartree
25	BD(1)C11-H14	49, 50	1.989731496	-0.510008148 Hartree
26	BD(1)C17-H18	51, 52	1.973557212	-0.521603441 Hartree
27	BD(1)C17-H19	53, 54	1.978457972	-0.522000569 Hartree
28	BD(1)C17-H20	55, 56	1.987591170	-0.530154794 Hartree
29	BD(1)C25-C26	57, 58	1.971341769	-0.709833610 Hartree
30	BD(2)C25-C26	59, 60	1.635193717	-0.262887842 Hartree
31	BD(1)C25-C30	61, 62	1.975945761	-0.705901613 Hartree
32	BD(1)C26-C27	63, 64	1.975011903	-0.725161820 Hartree
33	BD(1)C26-H37	65, 66	1.976768287	-0.537578437 Hartree
34	BD(1)C27-C28	67, 68	1.976431383	-0.723984566 Hartree
35	BD(2)C27-C28	69, 70	1.643660045	-0.274554514 Hartree
36	BD(1)C27-N34	71, 72	1.989792355	-0.810051393 Hartree
37	BD(1)C28-C29	73, 74	1.976459000	-0.710659431 Hartree
38	BD(1)C28-H33	75, 76	1.978846314	-0.538299416 Hartree
39	BD(1)C29-C30	77, 78	1.980174383	-0.706444146 Hartree
40	BD(2)C29-C30	79, 80	1.628430621	-0.260507639 Hartree
41	BD(1)C29-H32	81, 82	1.982020169	-0.534631360 Hartree
42	BD(1)C30-H31	83, 84	1.980671589	-0.529367627 Hartree
43	BD(1)N34-O35	85, 86	1.995749045	-1.080230305 Hartree
44	BD(1)N34-O36	87, 88	1.995789833	-1.080557057 Hartree
45	BD(2)N34-O36	89, 90	1.986326005	-0.447359183 Hartree
46	CR(1)C1	91	1.999100380	-10.119478975 Hartree
47	CR(1)N2	92	1.999370336	-14.210446375 Hartree
48	CR(1)C3	93	1.999409430	-10.204929729 Hartree
49	CR(1)N4	94	1.999301871	-14.224913975 Hartree
50	CR(1)C5	95	1.998964617	-10.129899219 Hartree
51	CR(1)C6	96	1.998784160	-10.063134646 Hartree
52	CR(1)C7	97	1.999284203	-10.199102261 Hartree
53	CR(1)O8	98	1.999784041	-18.874593812 Hartree
54	CR(1)O9	99	1.999736827	-18.986981810 Hartree
55	CR(1)C10	100	1.999269446	-10.133889812 Hartree
56	CR(1)C11	101	1.999445561	-10.066655417 Hartree
57	CR(1)C17	102	1.999363326	-10.079746408 Hartree
58	CR(1)O22	103	1.999800277	-18.860721106 Hartree
59	CR(1)C25	104	1.998991758	-10.068754540 Hartree
60	CR(1)C26	105	1.998940006	-10.062863917 Hartree
61	CR(1)C27	106	1.998744590	-10.111112894 Hartree
62	CR(1)C28	107	1.999012752	-10.066891242 Hartree
63	CR(1)C29	108	1.999109447	-10.066807537 Hartree
64	CR(1)C30	109	1.999033903	-10.061838384 Hartree
65	CR(1)N34	110	1.999546765	-14.422211674 Hartree
66	CR(1)O35	111	1.999825936	-18.967968616 Hartree
67	CR(1)O36	112	1.999825668	-18.967982759 Hartree
68	LP(1)N2	113	1.737272473	-0.269724419 Hartree
69	LP(1)N4	114	1.676947357	-0.282299745 Hartree
70	LP(1)O8	115	1.975643299	-0.688390947 Hartree
71	LP(2)O8	116	1.851114464	-0.259346315 Hartree
72	LP(1)O9	117	1.961994922	-0.571562248 Hartree
73	LP(2)O9	118	1.804616442	-0.324807447 Hartree
74	LP(1)O22	119	1.975609721	-0.678024278 Hartree
75	LP(2)O22	120	1.843054927	-0.244205319 Hartree
76	LP(1)O35	121	1.981293701	-0.793359126 Hartree
77	LP(2)O35	122	1.898683349	-0.287684990 Hartree
78	LP(3)O35	123	1.444936709	-0.270765905 Hartree
79	LP(1)O36	124	1.981224008	-0.793098459 Hartree
80	LP(2)O36	125	1.898039194	-0.287717111 Hartree
81	RY*(1)C1	126	0.008290084	1.162013549 Hartree
82	RY*(2)C1	127	0.003405910	0.733277259 Hartree
83	RY*(3)C1	128	0.001250254	1.728821530 Hartree
84	RY*(4)C1	129	0.001208694	1.179113774 Hartree
85	RY*(5)C1	130	0.000824302	1.939747717 Hartree
86	RY*(6)C1	131	0.000386727	1.784243255 Hartree
87	RY*(7)C1	132	0.000280843	2.047873880 Hartree
88	RY*(8)C1	133	0.000215682	2.161793806 Hartree
89	RY*(9)C1	134	0.000050772	2.744041110 Hartree
90	RY*(10)C1	135	0.000019493	3.906055608 Hartree
91	RY*(1)N2	136	0.003638440	0.937400560 Hartree
92	RY*(2)N2	137	0.001748154	1.472848291 Hartree
93	RY*(3)N2	138	0.001386796	1.452529993 Hartree
94	RY*(4)N2	139	0.000688546	1.482930382 Hartree
95	RY*(5)N2	140	0.000275130	1.975330080 Hartree
96	RY*(6)N2	141	0.000104697	2.127426327 Hartree
97	RY*(7)N2	142	0.000054168	2.391635207 Hartree
98	RY*(8)N2	143	0.000040973	2.712904719 Hartree
99	RY*(9)N2	144	0.000016558	3.022087474 Hartree
100	RY*(10)N2	145	0.000022148	2.064445713 Hartree
101	RY*(1)C3	146	0.017693294	0.783779977 Hartree
102	RY*(2)C3	147	0.011709618	1.106239896 Hartree
103	RY*(3)C3	148	0.004428937	2.043533812 Hartree
104	RY*(4)C3	149	0.001888527	1.805416093 Hartree
105	RY*(5)C3	150	0.001814961	2.168217308 Hartree
106	RY*(6)C3	151	0.001202219	1.820720594 Hartree
107	RY*(7)C3	152	0.000449535	2.020641428 Hartree
108	RY*(8)C3	153	0.000280817	1.225233856 Hartree
109	RY*(9)C3	154	0.000212862	3.057199590 Hartree
110	RY*(10)C3	155	0.000011941	2.328672269 Hartree
111	RY*(1)N4	156	0.002757265	1.513362662 Hartree
112	RY*(2)N4	157	0.001911028	0.940875239 Hartree
113	RY*(3)N4	158	0.001284243	1.350629978 Hartree
114	RY*(4)N4	159	0.000844469	1.539954080 Hartree
115	RY*(5)N4	160	0.000355158	1.923027836 Hartree
116	RY*(6)N4	161	0.000106794	2.251041846 Hartree
117	RY*(7)N4	162	0.000057459	1.808632009 Hartree
118	RY*(8)N4	163	0.000024307	2.536992551 Hartree
119	RY*(9)N4	164	0.000030223	2.099989605 Hartree
120	RY*(10)N4	165	0.000009002	3.803723383 Hartree
121	RY*(1)C5	166	0.005425094	1.239503724 Hartree
122	RY*(2)C5	167	0.003817444	0.837741860 Hartree
123	RY*(3)C5	168	0.002612062	1.270204206 Hartree
124	RY*(4)C5	169	0.001372787	1.530644532 Hartree
125	RY*(5)C5	170	0.000432913	1.073640075 Hartree
126	RY*(6)C5	171	0.000412115	2.345001655 Hartree
127	RY*(7)C5	172	0.000150179	2.138108196 Hartree
128	RY*(8)C5	173	0.000157091	1.964898856 Hartree
129	RY*(9)C5	174	0.000097168	3.809716824 Hartree
130	RY*(10)C5	175	0.000015638	2.327089673 Hartree
131	RY*(1)C6	176	0.005287995	1.221525692 Hartree
132	RY*(2)C6	177	0.003644859	1.088694608 Hartree
133	RY*(3)C6	178	0.003261830	1.035143862 Hartree
134	RY*(4)C6	179	0.001089716	1.317352657 Hartree
135	RY*(5)C6	180	0.000274869	1.954489990 Hartree
136	RY*(6)C6	181	0.000163584	2.085163025 Hartree
137	RY*(7)C6	182	0.000122151	2.232374945 Hartree
138	RY*(8)C6	183	0.000122582	2.257294835 Hartree
139	RY*(9)C6	184	0.000044394	3.552710286 Hartree
140	RY*(10)C6	185	0.000022377	2.991612118 Hartree
141	RY*(1)C7	186	0.019946887	0.880092558 Hartree
142	RY*(2)C7	187	0.006688692	1.291431175 Hartree
143	RY*(3)C7	188	0.003349623	2.185820895 Hartree
144	RY*(4)C7	189	0.003142187	2.372401070 Hartree
145	RY*(5)C7	190	0.001394372	1.714447401 Hartree
146	RY*(6)C7	191	0.001055230	2.126175983 Hartree
147	RY*(7)C7	192	0.000724656	2.727779567 Hartree
148	RY*(8)C7	193	0.000408003	0.898494562 Hartree
149	RY*(9)C7	194	0.000168670	2.281892868 Hartree
150	RY*(10)C7	195	0.000024560	2.334513266 Hartree
151	RY*(1)O8	196	0.001427358	1.449513928 Hartree
152	RY*(2)O8	197	0.000846287	1.055751288 Hartree
153	RY*(3)O8	198	0.000234942	2.276251341 Hartree
154	RY*(4)O8	199	0.000184686	1.697397767 Hartree
155	RY*(5)O8	200	0.000113455	2.333966071 Hartree
156	RY*(6)O8	201	0.000086757	2.110302808 Hartree
157	RY*(7)O8	202	0.000045440	1.831631164 Hartree
158	RY*(8)O8	203	0.000011708	2.956565270 Hartree
159	RY*(9)O8	204	0.000008365	1.881241698 Hartree
160	RY*(10)O8	205	0.000003089	1.979141625 Hartree
161	RY*(1)O9	206	0.003094884	1.286602824 Hartree
162	RY*(2)O9	207	0.001969541	1.100396782 Hartree
163	RY*(3)O9	208	0.000881628	1.780475210 Hartree
164	RY*(4)O9	209	0.000404907	1.938905674 Hartree
165	RY*(5)O9	210	0.000150879	1.974136625 Hartree
166	RY*(6)O9	211	0.000122769	2.317955614 Hartree
167	RY*(7)O9	212	0.000090097	2.569652169 Hartree
168	RY*(8)O9	213	0.000048253	3.640544327 Hartree
169	RY*(9)O9	214	0.000023501	1.902436007 Hartree
170	RY*(10)O9	215	0.000008962	2.204037425 Hartree
171	RY*(1)C10	216	0.004181138	0.921239351 Hartree
172	RY*(2)C10	217	0.001907983	0.872402554 Hartree
173	RY*(3)C10	218	0.001727288	1.245622372 Hartree
174	RY*(4)C10	219	0.001018654	1.739389316 Hartree
175	RY*(5)C10	220	0.000993234	1.426194497 Hartree
176	RY*(6)C10	221	0.000403488	2.118445145 Hartree
177	RY*(7)C10	222	0.000120267	1.768542329 Hartree
178	RY*(8)C10	223	0.000057902	1.717716161 Hartree
179	RY*(9)C10	224	0.000003261	2.085718009 Hartree
180	RY*(10)C10	225	0.000010588	4.081542099 Hartree
181	RY*(1)C11	226	0.002018131	0.734646672 Hartree
182	RY*(2)C11	227	0.001384593	0.942588062 Hartree
183	RY*(3)C11	228	0.000392048	0.649344710 Hartree
184	RY*(4)C11	229	0.000152773	1.316018094 Hartree
185	RY*(5)C11	230	0.000074360	2.021606215 Hartree
186	RY*(6)C11	231	0.000025170	1.851241471 Hartree
187	RY*(7)C11	232	0.000007066	2.109221192 Hartree
188	RY*(8)C11	233	0.000001053	1.859263258 Hartree
189	RY*(9)C11	234	0.000003288	1.851266669 Hartree
190	RY*(10)C11	235	0.000001673	4.055567830 Hartree
191	RY*(1)H12	236	0.000684919	0.633082847 Hartree
192	RY*(1)H13	237	0.001300834	0.639366083 Hartree
193	RY*(1)H14	238	0.001308656	0.637717718 Hartree
194	RY*(1)H15	239	0.002010286	0.628198309 Hartree
195	RY*(1)H16	240	0.002009926	0.628799201 Hartree
196	RY*(1)C17	241	0.002283468	0.793112483 Hartree
197	RY*(2)C17	242	0.000745663	1.075654516 Hartree
198	RY*(3)C17	243	0.000630043	0.812009664 Hartree
199	RY*(4)C17	244	0.000183898	1.645559246 Hartree
200	RY*(5)C17	245	0.000058715	1.919998146 Hartree
201	RY*(6)C17	246	0.000057978	1.676443097 Hartree
202	RY*(7)C17	247	0.000009769	2.129406562 Hartree
203	RY*(8)C17	248	0.000005417	4.089686152 Hartree
204	RY*(9)C17	249	0.000012529	1.787321984 Hartree
205	RY*(10)C17	250	0.000010999	1.813381016 Hartree
206	RY*(1)H18	251	0.000877974	0.647215178 Hartree
207	RY*(1)H19	252	0.000877223	0.665469273 Hartree
208	RY*(1)H20	253	0.000884676	0.645552040 Hartree
209	RY*(1)H21	254	0.002494175	0.596330058 Hartree
210	RY*(1)O22	255	0.001363658	1.265794265 Hartree
211	RY*(2)O22	256	0.000878384	1.117317498 Hartree
212	RY*(3)O22	257	0.000373111	2.495633858 Hartree
213	RY*(4)O22	258	0.000126362	1.661694422 Hartree
214	RY*(5)O22	259	0.000047342	2.040525922 Hartree
215	RY*(6)O22	260	0.000045059	1.958773962 Hartree
216	RY*(7)O22	261	0.000050605	2.029308114 Hartree
217	RY*(8)O22	262	0.000011418	3.205632963 Hartree
218	RY*(9)O22	263	0.000004904	1.895613316 Hartree
219	RY*(10)O22	264	0.000003612	1.863745393 Hartree
220	RY*(1)H23	265	0.002407610	0.589070025 Hartree
221	RY*(1)H24	266	0.002346502	0.650215631 Hartree
222	RY*(1)C25	267	0.005463710	1.279172709 Hartree
223	RY*(2)C25	268	0.004649968	1.121734971 Hartree
224	RY*(3)C25	269	0.002238369	0.818652262 Hartree
225	RY*(4)C25	270	0.000976600	1.104922292 Hartree
226	RY*(5)C25	271	0.000587352	1.932742778 Hartree
227	RY*(6)C25	272	0.000213584	2.286368533 Hartree
228	RY*(7)C25	273	0.000192769	2.015622881 Hartree
229	RY*(8)C25	274	0.000071888	2.930379899 Hartree
230	RY*(9)C25	275	0.000049062	3.262517064 Hartree
231	RY*(10)C25	276	0.000021953	2.669750252 Hartree
232	RY*(1)C26	277	0.004949269	1.214280803 Hartree
233	RY*(2)C26	278	0.003872492	0.889181984 Hartree
234	RY*(3)C26	279	0.000801260	0.833212237 Hartree
235	RY*(4)C26	280	0.000595352	1.746853452 Hartree
236	RY*(5)C26	281	0.000374411	1.184098333 Hartree
237	RY*(6)C26	282	0.000104712	2.423961849 Hartree
238	RY*(7)C26	283	0.000062118	2.742690103 Hartree
239	RY*(8)C26	284	0.000025399	1.962334829 Hartree
240	RY*(9)C26	285	0.000026964	3.516887696 Hartree
241	RY*(10)C26	286	0.000022164	2.340739603 Hartree
242	RY*(1)C27	287	0.008294894	1.122578544 Hartree
243	RY*(2)C27	288	0.005990767	1.179941987 Hartree
244	RY*(3)C27	289	0.001060514	0.965125795 Hartree
245	RY*(4)C27	290	0.000984478	0.956192630 Hartree
246	RY*(5)C27	291	0.000848655	1.782658376 Hartree
247	RY*(6)C27	292	0.000292072	2.486374860 Hartree
248	RY*(7)C27	293	0.000256197	1.695932668 Hartree
249	RY*(8)C27	294	0.000199771	2.277243082 Hartree
250	RY*(9)C27	295	0.000060101	3.842353793 Hartree
251	RY*(10)C27	296	0.000018187	2.572074573 Hartree
252	RY*(1)C28	297	0.004812379	1.141096114 Hartree
253	RY*(2)C28	298	0.003582862	0.842058211 Hartree
254	RY*(3)C28	299	0.000944008	1.093264081 Hartree
255	RY*(4)C28	300	0.000481697	1.477408094 Hartree
256	RY*(5)C28	301	0.000343226	1.167831188 Hartree
257	RY*(6)C28	302	0.000094540	2.387741106 Hartree
258	RY*(7)C28	303	0.000057452	2.250058806 Hartree
259	RY*(8)C28	304	0.000043602	3.491955711 Hartree
260	RY*(9)C28	305	0.000006599	1.782448078 Hartree
261	RY*(10)C28	306	0.000011723	2.850335146 Hartree
262	RY*(1)C29	307	0.004848558	1.271534249 Hartree
263	RY*(2)C29	308	0.002953632	0.696917581 Hartree
264	RY*(3)C29	309	0.000573753	1.905658880 Hartree
265	RY*(4)C29	310	0.000393665	0.734444966 Hartree
266	RY*(5)C29	311	0.000307624	1.107897526 Hartree
267	RY*(6)C29	312	0.000106653	2.351041761 Hartree
268	RY*(7)C29	313	0.000047880	3.528078682 Hartree
269	RY*(8)C29	314	0.000010034	1.903921852 Hartree
270	RY*(9)C29	315	0.000009545	1.922601844 Hartree
271	RY*(10)C29	316	0.000011702	2.898068199 Hartree
272	RY*(1)C30	317	0.004990347	1.278310803 Hartree
273	RY*(2)C30	318	0.002674011	0.765937890 Hartree
274	RY*(3)C30	319	0.000678596	0.750562512 Hartree
275	RY*(4)C30	320	0.000606963	1.893325854 Hartree
276	RY*(5)C30	321	0.000248009	1.067355685 Hartree
277	RY*(6)C30	322	0.000097825	2.382120054 Hartree
278	RY*(7)C30	323	0.000046438	3.365016149 Hartree
279	RY*(8)C30	324	0.000030836	2.308380703 Hartree
280	RY*(9)C30	325	0.000010983	2.912211823 Hartree
281	RY*(10)C30	326	0.000012608	1.833921975 Hartree
282	RY*(1)H31	327	0.001228652	0.609632130 Hartree
283	RY*(1)H32	328	0.000762684	0.549881703 Hartree
284	RY*(1)H33	329	0.001360260	0.580527421 Hartree
285	RY*(1)N34	330	0.016568344	1.144597301 Hartree
286	RY*(2)N34	331	0.009697116	1.355170763 Hartree
287	RY*(3)N34	332	0.008557628	1.994613091 Hartree
288	RY*(4)N34	333	0.003270905	2.272133389 Hartree
289	RY*(5)N34	334	0.002959162	2.481100573 Hartree
290	RY*(6)N34	335	0.001315932	1.643779625 Hartree
291	RY*(7)N34	336	0.000267264	3.048938182 Hartree
292	RY*(8)N34	337	0.000159516	1.497829446 Hartree
293	RY*(9)N34	338	0.000033062	0.948083439 Hartree
294	RY*(10)N34	339	0.000013421	2.564256732 Hartree
295	RY*(1)O35	340	0.002445615	1.142354157 Hartree
296	RY*(2)O35	341	0.001894719	0.988437221 Hartree
297	RY*(3)O35	342	0.001406839	1.763133737 Hartree
298	RY*(4)O35	343	0.000091671	1.178684372 Hartree
299	RY*(5)O35	344	0.000039083	2.958912330 Hartree
300	RY*(6)O35	345	0.000035914	1.880124391 Hartree
301	RY*(7)O35	346	0.000003971	2.187791505 Hartree
302	RY*(8)O35	347	0.000002293	1.879870979 Hartree
303	RY*(9)O35	348	0.000005553	2.081199883 Hartree
304	RY*(10)O35	349	0.000009518	2.993721386 Hartree
305	RY*(1)O36	350	0.002443356	1.145790402 Hartree
306	RY*(2)O36	351	0.002288592	0.987807994 Hartree
307	RY*(3)O36	352	0.001411993	1.779319189 Hartree
308	RY*(4)O36	353	0.000097326	1.170962884 Hartree
309	RY*(5)O36	354	0.000041831	3.001274836 Hartree
310	RY*(6)O36	355	0.000035882	1.844647214 Hartree
311	RY*(7)O36	356	0.000002270	1.948485348 Hartree
312	RY*(8)O36	357	0.000005363	2.619536221 Hartree
313	RY*(9)O36	358	0.000005822	2.549050454 Hartree
314	RY*(10)O36	359	0.000008508	2.043288190 Hartree
315	RY*(1)H37	360	0.001622296	0.683963679 Hartree
316	BD*(1)C1-N2		0.028605649	0.338977079 Hartree
317	BD*(1)C1-C6		0.027296845	0.383398204 Hartree
318	BD*(1)C1-H24		0.022324071	0.444870114 Hartree
319	BD*(1)C1-C25		0.047185087	0.376584622 Hartree
320	BD*(1)N2-C3		0.074577017	0.461839468 Hartree
321	BD*(1)N2-H23		0.013918354	0.446051441 Hartree
322	BD*(1)C3-N4		0.089537428	0.399539377 Hartree
323	BD*(1)C3-O22		0.031509166	0.564608678 Hartree
324	BD*(2)C3-O22		0.343019644	0.039559740 Hartree
325	BD*(1)N4-C5		0.027837403	0.438162368 Hartree
326	BD*(1)N4-H21		0.014461812	0.430635474 Hartree
327	BD*(1)C5-C6		0.025344894	0.613920043 Hartree
328	BD*(2)C5-C6		0.234928936	0.025374756 Hartree
329	BD*(1)C5-C17		0.016602217	0.387235555 Hartree
330	BD*(1)C6-C7		0.057079284	0.454793497 Hartree
331	BD*(1)C7-O8		0.018039725	0.580407988 Hartree
332	BD*(2)C7-O8		0.309841156	0.002790036 Hartree
333	BD*(1)C7-O9		0.098656753	0.367800250 Hartree
334	BD*(1)O9-C10		0.031208571	0.254341438 Hartree
335	BD*(1)C10-C11		0.008951180	0.387569712 Hartree
336	BD*(1)C10-H15		0.020032032	0.446943578 Hartree
337	BD*(1)C10-H16		0.020030724	0.447153013 Hartree
338	BD*(1)C11-H12		0.004281258	0.437692869 Hartree
339	BD*(1)C11-H13		0.007800238	0.440446836 Hartree
340	BD*(1)C11-H14		0.007811260	0.440217614 Hartree
341	BD*(1)C17-H18		0.007287169	0.429844080 Hartree
342	BD*(1)C17-H19		0.007119803	0.439973257 Hartree
343	BD*(1)C17-H20		0.006337847	0.422131331 Hartree
344	BD*(1)C25-C26		0.022995099	0.566730075 Hartree
345	BD*(2)C25-C26		0.318373131	0.021436718 Hartree
346	BD*(1)C25-C30		0.021145540	0.561228067 Hartree
347	BD*(1)C26-C27		0.021152802	0.560925094 Hartree
348	BD*(1)C26-H37		0.015496369	0.469182060 Hartree
349	BD*(1)C27-C28		0.022091418	0.554517679 Hartree
350	BD*(2)C27-C28		0.387441752	0.010783908 Hartree
351	BD*(1)C27-N34		0.104381165	0.281400268 Hartree
352	BD*(1)C28-C29		0.015511853	0.568656990 Hartree
353	BD*(1)C28-H33		0.013809526	0.471517952 Hartree
354	BD*(1)C29-C30		0.014798449	0.564625405 Hartree
355	BD*(2)C29-C30		0.310718431	0.020934751 Hartree
356	BD*(1)C29-H32		0.011995345	0.464042543 Hartree
357	BD*(1)C30-H31		0.013774233	0.473185562 Hartree
358	BD*(1)N34-O35		0.056561473	0.418722375 Hartree
359	BD*(1)N34-O36		0.056669186	0.418981781 Hartree
360	BD*(2)N34-O36		0.625849556	-0.128260316 Hartree

Quote

A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774