WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₄H₂₁NO
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-676.130674132 Hartree
Dipole Moment	3.1700 Debye
Server	batch (203343)
CPU time	253.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.8284671	0.02763468786
b	0.2874435	0.00958808310
c	0.2398700	0.00800120195

Partial Charges

Atom	Symbol	Charge
1	C	-0.180097
2	C	-0.454495
3	H	0.148725
4	H	0.145398
5	H	0.148334
6	C	-0.048511
7	C	-0.473066
8	H	0.173702
9	H	0.139297
10	H	0.138473
11	C	-0.392305
12	C	0.605638
13	N	-0.411855
14	C	-0.320983
15	H	0.206010
16	H	0.148138
17	H	0.148506
18	C	-0.316884
19	H	0.176831
20	H	0.157773
21	H	0.155301
22	O	-0.523485
23	H	0.152480
24	H	0.166316
25	H	0.150088
26	C	0.179434
27	C	-0.183912
28	C	-0.131566
29	C	-0.132439
30	C	-0.126678
31	C	-0.197651
32	H	0.118945
33	H	0.125709
34	H	0.126894
35	H	0.128142
36	H	0.130476
37	H	0.123317

Molecular Orbitals

Display Range		- / 282
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.10241 Hartree
2	-	2	-14.36079 Hartree
3	-	2	-10.27883 Hartree
4	-	2	-10.22458 Hartree
5	-	2	-10.20861 Hartree
6	-	2	-10.19099 Hartree
7	-	2	-10.19014 Hartree
8	-	2	-10.18755 Hartree
9	-	2	-10.18754 Hartree
10	-	2	-10.18706 Hartree
11	-	2	-10.18592 Hartree
12	-	2	-10.18505 Hartree
13	-	2	-10.18382 Hartree
14	-	2	-10.18359 Hartree
15	-	2	-10.17174 Hartree
16	-	2	-10.16009 Hartree
17	-	2	-1.02304 Hartree
18	-	2	-0.92676 Hartree
19	-	2	-0.85325 Hartree
20	-	2	-0.81138 Hartree
21	-	2	-0.75993 Hartree
22	-	2	-0.74000 Hartree
23	-	2	-0.72717 Hartree
24	-	2	-0.71784 Hartree
25	-	2	-0.70422 Hartree
26	-	2	-0.66992 Hartree
27	-	2	-0.63364 Hartree
28	-	2	-0.59908 Hartree
29	-	2	-0.59198 Hartree
30	-	2	-0.55064 Hartree
31	-	2	-0.53238 Hartree
32	-	2	-0.50075 Hartree
33	-	2	-0.49549 Hartree
34	-	2	-0.47858 Hartree
35	-	2	-0.46855 Hartree
36	-	2	-0.46476 Hartree
37	-	2	-0.45039 Hartree
38	-	2	-0.44093 Hartree
39	-	2	-0.43132 Hartree
40	-	2	-0.42010 Hartree
41	-	2	-0.41402 Hartree
42	-	2	-0.41214 Hartree
43	-	2	-0.40346 Hartree
44	-	2	-0.40134 Hartree
45	-	2	-0.38920 Hartree
46	-	2	-0.38133 Hartree
47	-	2	-0.37534 Hartree
48	-	2	-0.37101 Hartree
49	-	2	-0.36410 Hartree
50	-	2	-0.35867 Hartree
51	-	2	-0.34712 Hartree
52	-	2	-0.34173 Hartree
53	-	2	-0.33260 Hartree
54	-	2	-0.31829 Hartree
55	-	2	-0.31400 Hartree
56	-	2	-0.30549 Hartree
57	-	2	-0.24664 Hartree
58	-	2	-0.24231 Hartree
59	-	2	-0.23670 Hartree
60	-	2	-0.23388 Hartree
61	-	0	0.00132 Hartree
62	-	0	0.00317 Hartree
63	-	0	0.03264 Hartree
64	-	0	0.07900 Hartree
65	-	0	0.09040 Hartree
66	-	0	0.10612 Hartree
67	-	0	0.10842 Hartree
68	-	0	0.12312 Hartree
69	-	0	0.14041 Hartree
70	-	0	0.14633 Hartree
71	-	0	0.14808 Hartree
72	-	0	0.15317 Hartree
73	-	0	0.15567 Hartree
74	-	0	0.15817 Hartree
75	-	0	0.16030 Hartree
76	-	0	0.16459 Hartree
77	-	0	0.16795 Hartree
78	-	0	0.17310 Hartree
79	-	0	0.17641 Hartree
80	-	0	0.18205 Hartree
81	-	0	0.18873 Hartree
82	-	0	0.19706 Hartree
83	-	0	0.20228 Hartree
84	-	0	0.21219 Hartree
85	-	0	0.21797 Hartree
86	-	0	0.22699 Hartree
87	-	0	0.23291 Hartree
88	-	0	0.23822 Hartree
89	-	0	0.25228 Hartree
90	-	0	0.25966 Hartree
91	-	0	0.26807 Hartree
92	-	0	0.29513 Hartree
93	-	0	0.30404 Hartree
94	-	0	0.31009 Hartree
95	-	0	0.33740 Hartree
96	-	0	0.34175 Hartree
97	-	0	0.35526 Hartree
98	-	0	0.36209 Hartree
99	-	0	0.40459 Hartree
100	-	0	0.46056 Hartree
101	-	0	0.48752 Hartree
102	-	0	0.49969 Hartree
103	-	0	0.50272 Hartree
104	-	0	0.51355 Hartree
105	-	0	0.53033 Hartree
106	-	0	0.53495 Hartree
107	-	0	0.54076 Hartree
108	-	0	0.55016 Hartree
109	-	0	0.55543 Hartree
110	-	0	0.56093 Hartree
111	-	0	0.56473 Hartree
112	-	0	0.57821 Hartree
113	-	0	0.58466 Hartree
114	-	0	0.59653 Hartree
115	-	0	0.60045 Hartree
116	-	0	0.60189 Hartree
117	-	0	0.61097 Hartree
118	-	0	0.61607 Hartree
119	-	0	0.62428 Hartree
120	-	0	0.63342 Hartree
121	-	0	0.64453 Hartree
122	-	0	0.66872 Hartree
123	-	0	0.66938 Hartree
124	-	0	0.68784 Hartree
125	-	0	0.69827 Hartree
126	-	0	0.70796 Hartree
127	-	0	0.72446 Hartree
128	-	0	0.73464 Hartree
129	-	0	0.74805 Hartree
130	-	0	0.76756 Hartree
131	-	0	0.77308 Hartree
132	-	0	0.79600 Hartree
133	-	0	0.79660 Hartree
134	-	0	0.80313 Hartree
135	-	0	0.81986 Hartree
136	-	0	0.82693 Hartree
137	-	0	0.83753 Hartree
138	-	0	0.84220 Hartree
139	-	0	0.85135 Hartree
140	-	0	0.85626 Hartree
141	-	0	0.85926 Hartree
142	-	0	0.87004 Hartree
143	-	0	0.87437 Hartree
144	-	0	0.87851 Hartree
145	-	0	0.88409 Hartree
146	-	0	0.89524 Hartree
147	-	0	0.90616 Hartree
148	-	0	0.90791 Hartree
149	-	0	0.91627 Hartree
150	-	0	0.91999 Hartree
151	-	0	0.92555 Hartree
152	-	0	0.93515 Hartree
153	-	0	0.94441 Hartree
154	-	0	0.95101 Hartree
155	-	0	0.95488 Hartree
156	-	0	0.96828 Hartree
157	-	0	0.98269 Hartree
158	-	0	0.98551 Hartree
159	-	0	0.99214 Hartree
160	-	0	0.99534 Hartree
161	-	0	1.01275 Hartree
162	-	0	1.02509 Hartree
163	-	0	1.03079 Hartree
164	-	0	1.04397 Hartree
165	-	0	1.06274 Hartree
166	-	0	1.07893 Hartree
167	-	0	1.09748 Hartree
168	-	0	1.12454 Hartree
169	-	0	1.14621 Hartree
170	-	0	1.16359 Hartree
171	-	0	1.18007 Hartree
172	-	0	1.21444 Hartree
173	-	0	1.22525 Hartree
174	-	0	1.25020 Hartree
175	-	0	1.26549 Hartree
176	-	0	1.30192 Hartree
177	-	0	1.34493 Hartree
178	-	0	1.35420 Hartree
179	-	0	1.36812 Hartree
180	-	0	1.40218 Hartree
181	-	0	1.41603 Hartree
182	-	0	1.43472 Hartree
183	-	0	1.44052 Hartree
184	-	0	1.44703 Hartree
185	-	0	1.46263 Hartree
186	-	0	1.48125 Hartree
187	-	0	1.49605 Hartree
188	-	0	1.49829 Hartree
189	-	0	1.52038 Hartree
190	-	0	1.56254 Hartree
191	-	0	1.57517 Hartree
192	-	0	1.60841 Hartree
193	-	0	1.63700 Hartree
194	-	0	1.69230 Hartree
195	-	0	1.72292 Hartree
196	-	0	1.73286 Hartree
197	-	0	1.79371 Hartree
198	-	0	1.79745 Hartree
199	-	0	1.80600 Hartree
200	-	0	1.81672 Hartree
201	-	0	1.83086 Hartree
202	-	0	1.84678 Hartree
203	-	0	1.87221 Hartree
204	-	0	1.87720 Hartree
205	-	0	1.89114 Hartree
206	-	0	1.89983 Hartree
207	-	0	1.91241 Hartree
208	-	0	1.92009 Hartree
209	-	0	1.93127 Hartree
210	-	0	1.94577 Hartree
211	-	0	1.95479 Hartree
212	-	0	1.96718 Hartree
213	-	0	1.98468 Hartree
214	-	0	2.00193 Hartree
215	-	0	2.01907 Hartree
216	-	0	2.02128 Hartree
217	-	0	2.04092 Hartree
218	-	0	2.05494 Hartree
219	-	0	2.06678 Hartree
220	-	0	2.06972 Hartree
221	-	0	2.09662 Hartree
222	-	0	2.11440 Hartree
223	-	0	2.13047 Hartree
224	-	0	2.13424 Hartree
225	-	0	2.15005 Hartree
226	-	0	2.16353 Hartree
227	-	0	2.17801 Hartree
228	-	0	2.19019 Hartree
229	-	0	2.19296 Hartree
230	-	0	2.21211 Hartree
231	-	0	2.23857 Hartree
232	-	0	2.26447 Hartree
233	-	0	2.28048 Hartree
234	-	0	2.29312 Hartree
235	-	0	2.31302 Hartree
236	-	0	2.31592 Hartree
237	-	0	2.31852 Hartree
238	-	0	2.34665 Hartree
239	-	0	2.36373 Hartree
240	-	0	2.37560 Hartree
241	-	0	2.38604 Hartree
242	-	0	2.43070 Hartree
243	-	0	2.45319 Hartree
244	-	0	2.48803 Hartree
245	-	0	2.51326 Hartree
246	-	0	2.53027 Hartree
247	-	0	2.57288 Hartree
248	-	0	2.59178 Hartree
249	-	0	2.60069 Hartree
250	-	0	2.62966 Hartree
251	-	0	2.63751 Hartree
252	-	0	2.66044 Hartree
253	-	0	2.66835 Hartree
254	-	0	2.72351 Hartree
255	-	0	2.72709 Hartree
256	-	0	2.75224 Hartree
257	-	0	2.76113 Hartree
258	-	0	2.77631 Hartree
259	-	0	2.79706 Hartree
260	-	0	2.82858 Hartree
261	-	0	2.92451 Hartree
262	-	0	2.95449 Hartree
263	-	0	3.03931 Hartree
264	-	0	3.07088 Hartree
265	-	0	3.18947 Hartree
266	-	0	3.41080 Hartree
267	-	0	3.99530 Hartree
268	-	0	4.08447 Hartree
269	-	0	4.09492 Hartree
270	-	0	4.12660 Hartree
271	-	0	4.14374 Hartree
272	-	0	4.18962 Hartree
273	-	0	4.23549 Hartree
274	-	0	4.27798 Hartree
275	-	0	4.33799 Hartree
276	-	0	4.34121 Hartree
277	-	0	4.36360 Hartree
278	-	0	4.39761 Hartree
279	-	0	4.51468 Hartree
280	-	0	4.55935 Hartree
281	-	0	4.67789 Hartree
282	-	0	4.72245 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.25837
2	C	-0.66618
3	H	0.23757
4	H	0.23388
5	H	0.22439
6	C	-0.23972
7	C	-0.68331
8	H	0.25250
9	H	0.22148
10	H	0.22724
11	C	-0.54612
12	C	0.70685
13	N	-0.47327
14	C	-0.47388
15	H	0.26404
16	H	0.21581
17	H	0.21745
18	C	-0.46732
19	H	0.23755
20	H	0.22346
21	H	0.22086
22	O	-0.64166
23	H	0.24646
24	H	0.24868
25	H	0.26055
26	C	-0.03458
27	C	-0.23388
28	C	-0.22707
29	C	-0.24056
30	C	-0.23001
31	C	-0.23302
32	H	0.22908
33	H	0.23439
34	H	0.23488
35	H	0.23545
36	H	0.23550
37	H	0.24087

Natural Atomic Orbitals

Display Range		- / 282
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999156135	-10.046528695 Hartree
2	C1 Val(2S)	0.959766919	-0.200174959 Hartree
3	C1 Ryd(3S)	0.001009672	1.582296075 Hartree
4	C1 Ryd(4S)	0.000020231	4.376593082 Hartree
5	C1 Val(2p)	1.051920112	-0.064224615 Hartree
6	C1 Ryd(3p)	0.001570838	0.748788958 Hartree
7	C1 Val(2p)	1.053910204	-0.068135429 Hartree
8	C1 Ryd(3p)	0.003605696	0.853067565 Hartree
9	C1 Val(2p)	1.178875124	-0.077497809 Hartree
10	C1 Ryd(3p)	0.004780331	0.936597298 Hartree
11	C1 Ryd(3d)	0.000899991	2.287576930 Hartree
12	C1 Ryd(3d)	0.000643649	2.178810942 Hartree
13	C1 Ryd(3d)	0.000561647	2.053983463 Hartree
14	C1 Ryd(3d)	0.000652118	2.184903934 Hartree
15	C1 Ryd(3d)	0.000995818	2.210805802 Hartree
16	C2 Cor(1S)	1.999426843	-10.039588008 Hartree
17	C2 Val(2S)	1.093737957	-0.244274538 Hartree
18	C2 Ryd(3S)	0.000304692	1.323332625 Hartree
19	C2 Ryd(4S)	0.000014372	4.233497504 Hartree
20	C2 Val(2p)	1.212532401	-0.072237609 Hartree
21	C2 Ryd(3p)	0.001957038	0.713440905 Hartree
22	C2 Val(2p)	1.111305181	-0.064868941 Hartree
23	C2 Ryd(3p)	0.001413882	0.614196243 Hartree
24	C2 Val(2p)	1.240799044	-0.076110406 Hartree
25	C2 Ryd(3p)	0.001355943	0.694112361 Hartree
26	C2 Ryd(3d)	0.000778116	2.186476650 Hartree
27	C2 Ryd(3d)	0.000898828	2.148863820 Hartree
28	C2 Ryd(3d)	0.000576049	2.008840979 Hartree
29	C2 Ryd(3d)	0.000523080	2.026299367 Hartree
30	C2 Ryd(3d)	0.000553331	2.080345496 Hartree
31	H3 Val(1S)	0.761506267	0.097790257 Hartree
32	H3 Ryd(2S)	0.000920883	0.657610073 Hartree
33	H4 Val(1S)	0.765200940	0.094123483 Hartree
34	H4 Ryd(2S)	0.000924036	0.672358337 Hartree
35	H5 Val(1S)	0.774818639	0.090976528 Hartree
36	H5 Ryd(2S)	0.000792614	0.739601997 Hartree
37	C6 Cor(1S)	1.999206874	-10.042639770 Hartree
38	C6 Val(2S)	0.965040317	-0.200397263 Hartree
39	C6 Ryd(3S)	0.001133866	1.603418366 Hartree
40	C6 Ryd(4S)	0.000022663	4.376750352 Hartree
41	C6 Val(2p)	1.059919026	-0.059984235 Hartree
42	C6 Ryd(3p)	0.004295647	0.900018759 Hartree
43	C6 Val(2p)	1.113688604	-0.064841505 Hartree
44	C6 Ryd(3p)	0.003640082	0.868890850 Hartree
45	C6 Val(2p)	1.085787016	-0.063450823 Hartree
46	C6 Ryd(3p)	0.003358994	0.836457591 Hartree
47	C6 Ryd(3d)	0.000923876	2.242018995 Hartree
48	C6 Ryd(3d)	0.000721654	2.146726851 Hartree
49	C6 Ryd(3d)	0.000744869	2.104063968 Hartree
50	C6 Ryd(3d)	0.000503412	2.146091898 Hartree
51	C6 Ryd(3d)	0.000729210	2.255440745 Hartree
52	C7 Cor(1S)	1.999411225	-10.026509063 Hartree
53	C7 Val(2S)	1.092773619	-0.234291038 Hartree
54	C7 Ryd(3S)	0.000448922	1.365022875 Hartree
55	C7 Ryd(4S)	0.000016098	4.228878954 Hartree
56	C7 Val(2p)	1.257417389	-0.066908439 Hartree
57	C7 Ryd(3p)	0.002000010	0.758010725 Hartree
58	C7 Val(2p)	1.227772736	-0.064693657 Hartree
59	C7 Ryd(3p)	0.001971799	0.723676575 Hartree
60	C7 Val(2p)	1.096936521	-0.054254894 Hartree
61	C7 Ryd(3p)	0.001253183	0.588222367 Hartree
62	C7 Ryd(3d)	0.000757907	2.107073237 Hartree
63	C7 Ryd(3d)	0.000666837	2.044140631 Hartree
64	C7 Ryd(3d)	0.000649806	2.072651953 Hartree
65	C7 Ryd(3d)	0.000577533	2.079936090 Hartree
66	C7 Ryd(3d)	0.000659498	2.198086892 Hartree
67	H8 Val(1S)	0.746048723	0.122324836 Hartree
68	H8 Ryd(2S)	0.001446927	0.717194230 Hartree
69	H9 Val(1S)	0.777247264	0.094656450 Hartree
70	H9 Ryd(2S)	0.001268688	0.753194373 Hartree
71	H10 Val(1S)	0.772041385	0.098695268 Hartree
72	H10 Ryd(2S)	0.000719934	0.713597764 Hartree
73	C11 Cor(1S)	1.999207524	-10.048941682 Hartree
74	C11 Val(2S)	1.047919864	-0.239834187 Hartree
75	C11 Ryd(3S)	0.000738503	1.531668800 Hartree
76	C11 Ryd(4S)	0.000025955	4.308040595 Hartree
77	C11 Val(2p)	1.090623825	-0.086953507 Hartree
78	C11 Ryd(3p)	0.002175667	0.792139709 Hartree
79	C11 Val(2p)	1.157038818	-0.083692410 Hartree
80	C11 Ryd(3p)	0.001646790	0.768975143 Hartree
81	C11 Val(2p)	1.240745756	-0.092721370 Hartree
82	C11 Ryd(3p)	0.002440559	0.881104527 Hartree
83	C11 Ryd(3d)	0.000536827	2.275025823 Hartree
84	C11 Ryd(3d)	0.000322930	1.974384033 Hartree
85	C11 Ryd(3d)	0.001063380	2.138362465 Hartree
86	C11 Ryd(3d)	0.000909845	2.253353047 Hartree
87	C11 Ryd(3d)	0.000718919	2.219504995 Hartree
88	C12 Cor(1S)	1.999352263	-10.151645080 Hartree
89	C12 Val(2S)	0.774484529	-0.119697598 Hartree
90	C12 Ryd(3S)	0.004506233	1.264658855 Hartree
91	C12 Ryd(4S)	0.000312612	3.602380316 Hartree
92	C12 Val(2p)	0.924431506	-0.013045148 Hartree
93	C12 Ryd(3p)	0.009183310	0.892694420 Hartree
94	C12 Val(2p)	0.757352654	0.036440416 Hartree
95	C12 Ryd(3p)	0.015130962	0.844422002 Hartree
96	C12 Val(2p)	0.797828250	-0.097584573 Hartree
97	C12 Ryd(3p)	0.002446242	0.644385229 Hartree
98	C12 Ryd(3d)	0.002380809	2.569925746 Hartree
99	C12 Ryd(3d)	0.000780449	2.035688795 Hartree
100	C12 Ryd(3d)	0.002445518	2.231069378 Hartree
101	C12 Ryd(3d)	0.002129500	2.624987509 Hartree
102	C12 Ryd(3d)	0.000381580	2.342079346 Hartree
103	N13 Cor(1S)	1.999328708	-14.193515536 Hartree
104	N13 Val(2S)	1.206878682	-0.505169149 Hartree
105	N13 Ryd(3S)	0.001289439	1.475780415 Hartree
106	N13 Ryd(4S)	0.000039125	3.966078454 Hartree
107	N13 Val(2p)	1.298546277	-0.224855291 Hartree
108	N13 Ryd(3p)	0.001247638	1.246504699 Hartree
109	N13 Val(2p)	1.293595621	-0.230048386 Hartree
110	N13 Ryd(3p)	0.001035872	1.266264532 Hartree
111	N13 Val(2p)	1.664452007	-0.234443067 Hartree
112	N13 Ryd(3p)	0.004112097	0.908047536 Hartree
113	N13 Ryd(3d)	0.000713053	2.456826989 Hartree
114	N13 Ryd(3d)	0.000417764	1.949676474 Hartree
115	N13 Ryd(3d)	0.000514731	1.980701042 Hartree
116	N13 Ryd(3d)	0.000614779	2.505795097 Hartree
117	N13 Ryd(3d)	0.000485625	2.277037830 Hartree
118	C14 Cor(1S)	1.999467867	-10.085542334 Hartree
119	C14 Val(2S)	1.084959441	-0.251360980 Hartree
120	C14 Ryd(3S)	0.000999660	1.216433019 Hartree
121	C14 Ryd(4S)	0.000021693	4.229287296 Hartree
122	C14 Val(2p)	0.880391850	-0.056472207 Hartree
123	C14 Ryd(3p)	0.002291071	0.541086611 Hartree
124	C14 Val(2p)	1.276233214	-0.094414757 Hartree
125	C14 Ryd(3p)	0.003335959	0.678726512 Hartree
126	C14 Val(2p)	1.220437757	-0.088396319 Hartree
127	C14 Ryd(3p)	0.001110065	0.623072474 Hartree
128	C14 Ryd(3d)	0.000485727	2.044071609 Hartree
129	C14 Ryd(3d)	0.001301670	2.025300925 Hartree
130	C14 Ryd(3d)	0.000762169	2.016504408 Hartree
131	C14 Ryd(3d)	0.001342961	2.239245197 Hartree
132	C14 Ryd(3d)	0.000743034	2.088595421 Hartree
133	H15 Val(1S)	0.733853387	0.112014024 Hartree
134	H15 Ryd(2S)	0.002110908	0.679593593 Hartree
135	H16 Val(1S)	0.782828444	0.069292823 Hartree
136	H16 Ryd(2S)	0.001362945	0.643343894 Hartree
137	H17 Val(1S)	0.781310637	0.069958120 Hartree
138	H17 Ryd(2S)	0.001241652	0.642832494 Hartree
139	C18 Cor(1S)	1.999463884	-10.101271593 Hartree
140	C18 Val(2S)	1.079179460	-0.263386998 Hartree
141	C18 Ryd(3S)	0.000969229	1.193801624 Hartree
142	C18 Ryd(4S)	0.000018771	4.214126605 Hartree
143	C18 Val(2p)	1.221204512	-0.102412938 Hartree
144	C18 Ryd(3p)	0.002847159	0.669952898 Hartree
145	C18 Val(2p)	0.927007943	-0.073941465 Hartree
146	C18 Ryd(3p)	0.001627310	0.533312701 Hartree
147	C18 Val(2p)	1.229643730	-0.103818798 Hartree
148	C18 Ryd(3p)	0.000613726	0.618493081 Hartree
149	C18 Ryd(3d)	0.000548862	2.015790457 Hartree
150	C18 Ryd(3d)	0.000521580	1.935484223 Hartree
151	C18 Ryd(3d)	0.001616731	2.084944704 Hartree
152	C18 Ryd(3d)	0.001276012	2.230793170 Hartree
153	C18 Ryd(3d)	0.000783117	2.065237100 Hartree
154	H19 Val(1S)	0.761808530	0.073981957 Hartree
155	H19 Ryd(2S)	0.000639258	0.703293148 Hartree
156	H20 Val(1S)	0.774901698	0.063721195 Hartree
157	H20 Ryd(2S)	0.001636978	0.632366812 Hartree
158	H21 Val(1S)	0.777394315	0.061620340 Hartree
159	H21 Ryd(2S)	0.001746576	0.633270134 Hartree
160	O22 Cor(1S)	1.999787364	-18.837838685 Hartree
161	O22 Val(2S)	1.697985393	-0.856958527 Hartree
162	O22 Ryd(3S)	0.000417336	1.989210288 Hartree
163	O22 Ryd(4S)	0.000087448	3.499686987 Hartree
164	O22 Val(2p)	1.810245154	-0.231313988 Hartree
165	O22 Ryd(3p)	0.001451001	1.280576256 Hartree
166	O22 Val(2p)	1.619893257	-0.263696805 Hartree
167	O22 Ryd(3p)	0.000598812	1.355361021 Hartree
168	O22 Val(2p)	1.496286227	-0.215833500 Hartree
169	O22 Ryd(3p)	0.000738519	1.096205800 Hartree
170	O22 Ryd(3d)	0.004103308	2.214713746 Hartree
171	O22 Ryd(3d)	0.000802161	1.869293261 Hartree
172	O22 Ryd(3d)	0.003737058	1.925486744 Hartree
173	O22 Ryd(3d)	0.004145984	2.211776078 Hartree
174	O22 Ryd(3d)	0.001376686	2.060908207 Hartree
175	H23 Val(1S)	0.752224886	0.074439027 Hartree
176	H23 Ryd(2S)	0.001317894	0.725716187 Hartree
177	H24 Val(1S)	0.749843738	0.082495323 Hartree
178	H24 Ryd(2S)	0.001475464	0.749180437 Hartree
179	H25 Val(1S)	0.736926783	0.121658513 Hartree
180	H25 Ryd(2S)	0.002523225	0.720771819 Hartree
181	C26 Cor(1S)	1.999017432	-10.037068353 Hartree
182	C26 Val(2S)	0.879219547	-0.130334712 Hartree
183	C26 Ryd(3S)	0.001487162	1.098819489 Hartree
184	C26 Ryd(4S)	0.000051617	4.343190935 Hartree
185	C26 Val(2p)	1.021672731	-0.065189392 Hartree
186	C26 Ryd(3p)	0.003997112	0.955135530 Hartree
187	C26 Val(2p)	1.062660583	-0.044227020 Hartree
188	C26 Ryd(3p)	0.005145379	1.089255170 Hartree
189	C26 Val(2p)	1.054464458	-0.052548420 Hartree
190	C26 Ryd(3p)	0.003894033	0.960612127 Hartree
191	C26 Ryd(3d)	0.000584353	2.188228451 Hartree
192	C26 Ryd(3d)	0.000534228	2.310946198 Hartree
193	C26 Ryd(3d)	0.000583283	2.319995877 Hartree
194	C26 Ryd(3d)	0.000628698	2.226630762 Hartree
195	C26 Ryd(3d)	0.000636993	2.140020996 Hartree
196	C27 Cor(1S)	1.999024587	-10.032807761 Hartree
197	C27 Val(2S)	0.948651856	-0.152003659 Hartree
198	C27 Ryd(3S)	0.000651202	1.195095227 Hartree
199	C27 Ryd(4S)	0.000048727	4.093018462 Hartree
200	C27 Val(2p)	1.033076385	-0.066929346 Hartree
201	C27 Ryd(3p)	0.001914667	0.728601464 Hartree
202	C27 Val(2p)	1.158356928	-0.054478318 Hartree
203	C27 Ryd(3p)	0.003981777	1.061619516 Hartree
204	C27 Val(2p)	1.081995276	-0.051970357 Hartree
205	C27 Ryd(3p)	0.003416801	0.822353219 Hartree
206	C27 Ryd(3d)	0.000422798	2.184597862 Hartree
207	C27 Ryd(3d)	0.000413368	2.327764687 Hartree
208	C27 Ryd(3d)	0.000764519	2.233046949 Hartree
209	C27 Ryd(3d)	0.000662339	2.094821992 Hartree
210	C27 Ryd(3d)	0.000496886	2.110950914 Hartree
211	C28 Cor(1S)	1.999095005	-10.039237499 Hartree
212	C28 Val(2S)	0.959393742	-0.162045783 Hartree
213	C28 Ryd(3S)	0.000608508	1.265558653 Hartree
214	C28 Ryd(4S)	0.000033859	3.962598216 Hartree
215	C28 Val(2p)	1.062359704	-0.072141797 Hartree
216	C28 Ryd(3p)	0.002533685	0.784290194 Hartree
217	C28 Val(2p)	1.056874767	-0.037168489 Hartree
218	C28 Ryd(3p)	0.004086214	0.699793833 Hartree
219	C28 Val(2p)	1.135346282	-0.062488735 Hartree
220	C28 Ryd(3p)	0.003941596	0.979029265 Hartree
221	C28 Ryd(3d)	0.000504127	2.225063494 Hartree
222	C28 Ryd(3d)	0.000663898	2.158907750 Hartree
223	C28 Ryd(3d)	0.000562554	2.257197721 Hartree
224	C28 Ryd(3d)	0.000528656	2.176716788 Hartree
225	C28 Ryd(3d)	0.000535295	2.012742439 Hartree
226	C29 Cor(1S)	1.999089276	-10.038852943 Hartree
227	C29 Val(2S)	0.961639093	-0.163467824 Hartree
228	C29 Ryd(3S)	0.000531054	1.258062016 Hartree
229	C29 Ryd(4S)	0.000033247	3.960440021 Hartree
230	C29 Val(2p)	1.077286471	-0.074399990 Hartree
231	C29 Ryd(3p)	0.002549360	0.808790377 Hartree
232	C29 Val(2p)	1.128483112	-0.048574458 Hartree
233	C29 Ryd(3p)	0.004294517	0.920481948 Hartree
234	C29 Val(2p)	1.060496342	-0.051101060 Hartree
235	C29 Ryd(3p)	0.003401457	0.719930400 Hartree
236	C29 Ryd(3d)	0.000705456	2.107300082 Hartree
237	C29 Ryd(3d)	0.000492394	2.257524929 Hartree
238	C29 Ryd(3d)	0.000558970	2.261652157 Hartree
239	C29 Ryd(3d)	0.000431660	2.081690144 Hartree
240	C29 Ryd(3d)	0.000571893	2.109932849 Hartree
241	C30 Cor(1S)	1.999090830	-10.039590656 Hartree
242	C30 Val(2S)	0.959198350	-0.162700541 Hartree
243	C30 Ryd(3S)	0.000589256	1.261211617 Hartree
244	C30 Ryd(4S)	0.000034961	3.962193668 Hartree
245	C30 Val(2p)	1.026614575	-0.068083092 Hartree
246	C30 Ryd(3p)	0.002280672	0.657611142 Hartree
247	C30 Val(2p)	1.150656136	-0.052113792 Hartree
248	C30 Ryd(3p)	0.004527758	1.001101030 Hartree
249	C30 Val(2p)	1.080544090	-0.054661847 Hartree
250	C30 Ryd(3p)	0.003696981	0.797565910 Hartree
251	C30 Ryd(3d)	0.000426618	2.156436679 Hartree
252	C30 Ryd(3d)	0.000407827	2.296666381 Hartree
253	C30 Ryd(3d)	0.000770958	2.196840643 Hartree
254	C30 Ryd(3d)	0.000654846	2.086520069 Hartree
255	C30 Ryd(3d)	0.000520214	2.088167433 Hartree
256	C31 Cor(1S)	1.999024633	-10.034176367 Hartree
257	C31 Val(2S)	0.950026000	-0.154671299 Hartree
258	C31 Ryd(3S)	0.000595971	1.219883035 Hartree
259	C31 Ryd(4S)	0.000048867	4.052961968 Hartree
260	C31 Val(2p)	1.071682153	-0.076563178 Hartree
261	C31 Ryd(3p)	0.002311405	0.824889721 Hartree
262	C31 Val(2p)	1.058757207	-0.037536300 Hartree
263	C31 Ryd(3p)	0.003192191	0.733589273 Hartree
264	C31 Val(2p)	1.140665030	-0.063572932 Hartree
265	C31 Ryd(3p)	0.003941997	0.993240381 Hartree
266	C31 Ryd(3d)	0.000497874	2.251921270 Hartree
267	C31 Ryd(3d)	0.000660798	2.161615837 Hartree
268	C31 Ryd(3d)	0.000554165	2.278101926 Hartree
269	C31 Ryd(3d)	0.000514665	2.181039555 Hartree
270	C31 Ryd(3d)	0.000546749	2.048152845 Hartree
271	H32 Val(1S)	0.769848721	0.090837442 Hartree
272	H32 Ryd(2S)	0.001072505	0.602868450 Hartree
273	H33 Val(1S)	0.764719534	0.095363271 Hartree
274	H33 Ryd(2S)	0.000892721	0.566635643 Hartree
275	H34 Val(1S)	0.764282555	0.097392013 Hartree
276	H34 Ryd(2S)	0.000839721	0.567050223 Hartree
277	H35 Val(1S)	0.763665548	0.097704840 Hartree
278	H35 Ryd(2S)	0.000880663	0.568686644 Hartree
279	H36 Val(1S)	0.763572540	0.100012777 Hartree
280	H36 Ryd(2S)	0.000924054	0.652234679 Hartree
281	H37 Val(1S)	0.757124340	0.092837566 Hartree
282	H37 Ryd(2S)	0.002002487	0.709143124 Hartree

Natural Hybrid Orbitals

Display Range		- / 282
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(25.99%)p2.85(73.97%)d0.00(0.04%)	1.018407361	-0.102027665 Hartree
2	BD(1)C2(C1) 2s(28.18%)p2.55(71.78%)d0.00(0.04%)	0.975366439	-0.086041296 Hartree
3	BD(1)C1(C6) 1s(26.36%)p2.79(73.60%)d0.00(0.04%)	1.010999111	-0.096011306 Hartree
4	BD(1)C6(C1) 6s(26.25%)p2.81(73.70%)d0.00(0.04%)	0.985736560	-0.086656286 Hartree
5	BD(1)C1(C26) 1s(26.27%)p2.81(73.68%)d0.00(0.05%)	0.988614257	-0.081654385 Hartree
6	BD(1)C26(C1) 26s(32.16%)p2.11(67.81%)d0.00(0.03%)	1.014677239	-0.090282582 Hartree
7	BD(1)C1(H37) 1s(21.39%)p3.67(78.54%)d0.00(0.07%)	1.230015135	-0.115589658 Hartree
8	BD(1)H37(C1) 37s(100.00%)	0.757117968	0.094507815 Hartree
9	BD(1)C2(H3) 2s(24.01%)p3.16(75.93%)d0.00(0.06%)	1.233220912	-0.118902515 Hartree
10	BD(1)H3(C2) 3s(100.00%)	0.761506082	0.098076294 Hartree
11	BD(1)C2(H4) 2s(23.78%)p3.20(76.15%)d0.00(0.06%)	1.229855305	-0.118726740 Hartree
12	BD(1)H4(C2) 4s(100.00%)	0.765200451	0.094587275 Hartree
13	BD(1)C2(H5) 2s(23.98%)p3.17(75.95%)d0.00(0.06%)	1.223810545	-0.119666682 Hartree
14	BD(1)H5(C2) 5s(100.00%)	0.774818022	0.091497313 Hartree
15	BD(1)C6(C7) 6s(26.15%)p2.82(73.81%)d0.00(0.04%)	1.015960854	-0.094966193 Hartree
16	BD(1)C7(C6) 7s(27.93%)p2.58(72.03%)d0.00(0.04%)	0.983532449	-0.077643818 Hartree
17	BD(1)C6(C11) 6s(25.40%)p2.93(74.55%)d0.00(0.05%)	0.975048440	-0.083435255 Hartree
18	BD(1)C11(C6) 11s(28.72%)p2.48(71.25%)d0.00(0.03%)	1.019969521	-0.098270166 Hartree
19	BD(1)C6(H25) 6s(22.22%)p3.50(77.71%)d0.00(0.07%)	1.250978275	-0.109635709 Hartree
20	BD(1)H25(C6) 25s(100.00%)	0.736910049	0.124500456 Hartree
21	BD(1)C7(H8) 7s(24.43%)p3.09(75.51%)d0.00(0.06%)	1.249278192	-0.108155860 Hartree
22	BD(1)H8(C7) 8s(100.00%)	0.746045954	0.123453718 Hartree
23	BD(1)C7(H9) 7s(23.71%)p3.22(76.23%)d0.00(0.06%)	1.222451167	-0.110999775 Hartree
24	BD(1)H9(C7) 9s(100.00%)	0.777245155	0.095616852 Hartree
25	BD(1)C7(H10) 7s(23.88%)p3.18(76.05%)d0.00(0.06%)	1.223512099	-0.109104754 Hartree
26	BD(1)H10(C7) 10s(100.00%)	0.772041328	0.098852876 Hartree
27	BD(1)C11(C12) 11s(25.48%)p2.92(74.46%)d0.00(0.06%)	1.052465880	-0.121061221 Hartree
28	BD(1)C12(C11) 12s(36.54%)p1.74(63.41%)d0.00(0.05%)	0.989508351	-0.101372358 Hartree
29	BD(1)C11(H23) 11s(22.59%)p3.42(77.34%)d0.00(0.07%)	1.229044704	-0.134808658 Hartree
30	BD(1)H23(C11) 23s(100.00%)	0.752222142	0.075557974 Hartree
31	BD(1)C11(H24) 11s(23.22%)p3.30(76.72%)d0.00(0.06%)	1.237701259	-0.136208367 Hartree
32	BD(1)H24(C11) 24s(100.00%)	0.749838890	0.083995748 Hartree
33	BD(1)C12(N13) 12s(31.67%)p2.15(68.21%)d0.00(0.12%)	0.776707094	0.000459006 Hartree
34	BD(1)N13(C12) 13s(36.92%)p1.71(63.05%)d0.00(0.03%)	1.293024067	-0.324652234 Hartree
35	BD(1)C12(O22) 12s(31.70%)p2.15(68.19%)d0.00(0.11%)	0.698945563	0.035999932 Hartree
36	BD(1)O22(C12) 22s(41.35%)p1.41(58.31%)d0.01(0.35%)	1.306393649	-0.466536100 Hartree
37	BD(2)C12(O22) 12s(0.04%)p99.99(99.75%)d4.85(0.20%)	0.794527618	-0.097595196 Hartree
38	BD(2)O22(C12) 22s(0.07%)p99.99(99.63%)d4.54(0.30%)	1.495177440	-0.216716376 Hartree
39	BD(1)N13(C14) 13s(30.83%)p2.24(69.15%)d0.00(0.03%)	1.250370808	-0.310580842 Hartree
40	BD(1)C14(N13) 14s(23.23%)p3.30(76.64%)d0.01(0.13%)	0.753633719	-0.048093184 Hartree
41	BD(1)N13(C18) 13s(32.13%)p2.11(67.84%)d0.00(0.03%)	1.241022750	-0.317975827 Hartree
42	BD(1)C18(N13) 18s(23.95%)p3.17(75.92%)d0.01(0.13%)	0.765546298	-0.060966291 Hartree
43	BD(1)C14(H15) 14s(26.52%)p2.77(73.42%)d0.00(0.06%)	1.268440615	-0.138273208 Hartree
44	BD(1)H15(C14) 15s(100.00%)	0.733839448	0.114558669 Hartree
45	BD(1)C14(H16) 14s(25.16%)p2.97(74.77%)d0.00(0.07%)	1.222624575	-0.138317068 Hartree
46	BD(1)H16(C14) 16s(100.00%)	0.782820620	0.071102583 Hartree
47	BD(1)C14(H17) 14s(25.16%)p2.97(74.77%)d0.00(0.07%)	1.222644411	-0.137990515 Hartree
48	BD(1)H17(C14) 17s(100.00%)	0.781304688	0.071540154 Hartree
49	BD(1)C18(H19) 18s(25.88%)p2.86(74.05%)d0.00(0.06%)	1.234018336	-0.150248340 Hartree
50	BD(1)H19(C18) 19s(100.00%)	0.761808522	0.073922538 Hartree
51	BD(1)C18(H20) 18s(25.15%)p2.97(74.78%)d0.00(0.07%)	1.232390414	-0.152137844 Hartree
52	BD(1)H20(C18) 20s(100.00%)	0.774889522	0.065995018 Hartree
53	BD(1)C18(H21) 18s(25.10%)p2.98(74.84%)d0.00(0.07%)	1.230671226	-0.152224122 Hartree
54	BD(1)H21(C18) 21s(100.00%)	0.777379952	0.064079750 Hartree
55	BD(1)C26(C27) 26s(33.82%)p1.96(66.14%)d0.00(0.04%)	1.012438158	-0.054700015 Hartree
56	BD(1)C27(C26) 27s(35.22%)p1.84(64.74%)d0.00(0.04%)	0.986364823	-0.037183834 Hartree
57	BD(1)C26(C31) 26s(34.00%)p1.94(65.96%)d0.00(0.04%)	1.011988069	-0.052675401 Hartree
58	BD(1)C31(C26) 31s(35.54%)p1.81(64.42%)d0.00(0.04%)	0.984709402	-0.038138819 Hartree
59	BD(2)C26(C31) 26s(0.01%)p1.00(99.95%)d0.00(0.04%)	0.981537364	-0.087708437 Hartree
60	BD(2)C31(C26) 31s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.012456297	-0.098511483 Hartree
61	BD(1)C27(C28) 27s(35.45%)p1.82(64.51%)d0.00(0.04%)	1.001902830	-0.046334535 Hartree
62	BD(1)C28(C27) 28s(35.33%)p1.83(64.63%)d0.00(0.04%)	0.992840985	-0.041299011 Hartree
63	BD(2)C27(C28) 27s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.006226645	-0.096494241 Hartree
64	BD(2)C28(C27) 28s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.995410150	-0.096588576 Hartree
65	BD(1)C27(H36) 27s(29.29%)p2.41(70.66%)d0.00(0.05%)	1.231289074	-0.128739331 Hartree
66	BD(1)H36(C27) 36s(100.00%)	0.763570502	0.100903270 Hartree
67	BD(1)C28(C29) 28s(35.21%)p1.84(64.75%)d0.00(0.04%)	0.998873647	-0.046948975 Hartree
68	BD(1)C29(C28) 29s(35.13%)p1.85(64.83%)d0.00(0.04%)	0.997668735	-0.045257704 Hartree
69	BD(1)C28(H35) 28s(29.42%)p2.40(70.52%)d0.00(0.05%)	1.231402432	-0.130957263 Hartree
70	BD(1)H35(C28) 35s(100.00%)	0.763664072	0.098449705 Hartree
71	BD(1)C29(C30) 29s(35.12%)p1.85(64.84%)d0.00(0.04%)	0.996707327	-0.045011362 Hartree
72	BD(1)C30(C29) 30s(35.24%)p1.84(64.72%)d0.00(0.04%)	0.999605210	-0.047298186 Hartree
73	BD(2)C29(C30) 29s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.006989708	-0.097467084 Hartree
74	BD(2)C30(C29) 30s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998216448	-0.097749798 Hartree
75	BD(1)C29(H34) 29s(29.71%)p2.36(70.23%)d0.00(0.05%)	1.231214840	-0.131769136 Hartree
76	BD(1)H34(C29) 34s(100.00%)	0.764281144	0.098120696 Hartree
77	BD(1)C30(C31) 30s(35.29%)p1.83(64.67%)d0.00(0.04%)	0.993350676	-0.042370292 Hartree
78	BD(1)C31(C30) 31s(35.48%)p1.82(64.48%)d0.00(0.04%)	1.001610536	-0.048509026 Hartree
79	BD(1)C30(H33) 30s(29.43%)p2.40(70.51%)d0.00(0.05%)	1.230409968	-0.132196169 Hartree
80	BD(1)H33(C30) 33s(100.00%)	0.764718058	0.096107507 Hartree
81	BD(1)C31(H32) 31s(28.93%)p2.45(71.01%)d0.00(0.05%)	1.226104104	-0.130680974 Hartree
82	BD(1)H32(C31) 32s(100.00%)	0.769845781	0.091882701 Hartree
83	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999155139	-10.046398553 Hartree
84	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999427250	-10.039308605 Hartree
85	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999205528	-10.042383591 Hartree
86	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999411803	-10.026321049 Hartree
87	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999206399	-10.048944641 Hartree
88	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999352998	-10.151934232 Hartree
89	CR(1)N13 s(100.00%)	1.999328892	-14.194017791 Hartree
90	CR(1)C14 s(100.00%)p0.00(0.00%)	1.999465277	-10.085428801 Hartree
91	CR(1)C18 s(100.00%)p0.00(0.00%)	1.999461587	-10.101158320 Hartree
92	CR(1)O22 s(100.00%)p0.00(0.00%)	1.999786056	-18.839045931 Hartree
93	CR(1)C26 s(100.00%)	1.999016099	-10.037361363 Hartree
94	CR(1)C27 s(100.00%)p0.00(0.00%)	1.999028252	-10.033207077 Hartree
95	CR(1)C28 s(100.00%)p0.00(0.00%)	1.999098266	-10.039596439 Hartree
96	CR(1)C29 s(100.00%)p0.00(0.00%)	1.999092484	-10.039231295 Hartree
97	CR(1)C30 s(100.00%)p0.00(0.00%)	1.999094095	-10.039954584 Hartree
98	CR(1)C31 s(100.00%)p0.00(0.00%)	1.999028772	-10.034576462 Hartree
99	LP(1)N13 s(0.08%)p99.99(99.91%)d0.12(0.01%)	1.680313258	-0.235346965 Hartree
100	LP(1)O22 s(58.55%)p0.71(41.41%)d0.00(0.05%)	1.974994470	-0.657158619 Hartree
101	LP(2)O22 s(0.01%)p1.00(99.77%)d0.00(0.22%)	1.862397723	-0.226863163 Hartree
102	RY*(1)C1 s(1.12%)p84.98(94.93%)d3.54(3.96%)	0.006220399	1.142637842 Hartree
103	RY*(2)C1 s(0.51%)p99.99(91.08%)d16.35(8.40%)	0.002068710	0.947820297 Hartree
104	RY*(3)C1 s(0.43%)p99.99(92.79%)d15.89(6.78%)	0.001143737	0.852728166 Hartree
105	RY*(4)C1 s(70.33%)p0.03(1.99%)d0.39(27.68%)	0.000588325	1.734084468 Hartree
106	RY*(5)C1 s(10.36%)p0.04(0.40%)d8.61(89.24%)	0.000467087	2.058430852 Hartree
107	RY*(6)C1 s(5.20%)p0.39(2.03%)d17.83(92.77%)	0.000406849	2.025396164 Hartree
108	RY*(7)C1 s(0.58%)p9.72(5.61%)d99.99(93.81%)	0.000173824	2.030156623 Hartree
109	RY*(8)C1 s(10.73%)p0.67(7.19%)d7.65(82.08%)	0.000082740	2.069906712 Hartree
110	RY*(9)C1 s(99.76%)p0.00(0.11%)d0.00(0.13%)	0.000015990	4.347315180 Hartree
111	RY*(10)C1 s(0.98%)p4.13(4.07%)d96.46(94.95%)	0.000009819	2.190067805 Hartree
112	RY*(1)C2 s(0.00%)p1.00(89.80%)d0.11(10.20%)	0.002352129	0.919545457 Hartree
113	RY*(2)C2 s(1.52%)p52.94(80.32%)d11.97(18.16%)	0.001442170	0.999928152 Hartree
114	RY*(3)C2 s(39.13%)p1.45(56.69%)d0.11(4.18%)	0.000475171	0.942515600 Hartree
115	RY*(4)C2 s(52.12%)p0.79(40.95%)d0.13(6.93%)	0.000123527	1.246474170 Hartree
116	RY*(5)C2 s(3.37%)p4.23(14.25%)d24.44(82.38%)	0.000062841	1.877790377 Hartree
117	RY*(6)C2 s(4.70%)p1.27(5.98%)d19.00(89.32%)	0.000013123	1.952853491 Hartree
118	RY*(7)C2 s(2.08%)p2.53(5.27%)d44.56(92.66%)	0.000007814	2.038186204 Hartree
119	RY*(8)C2 s(1.04%)p4.07(4.22%)d91.36(94.75%)	0.000012092	2.077327304 Hartree
120	RY*(9)C2 s(96.01%)p0.02(2.17%)d0.02(1.82%)	0.000000699	3.940172278 Hartree
121	RY*(10)C2 s(0.08%)p6.71(0.55%)d99.99(99.37%)	0.000006736	2.020179251 Hartree
122	RY*(1)H3 s(100.00%)	0.000921068	0.657324036 Hartree
123	RY*(1)H4 s(100.00%)	0.000924526	0.671894545 Hartree
124	RY*(1)H5 s(100.00%)	0.000793231	0.739081212 Hartree
125	RY*(1)C6 s(3.49%)p26.15(91.33%)d1.48(5.17%)	0.004725026	1.102610203 Hartree
126	RY*(2)C6 s(0.10%)p99.99(96.29%)d34.58(3.61%)	0.003715884	0.951064467 Hartree
127	RY*(3)C6 s(0.72%)p99.99(93.18%)d8.49(6.10%)	0.002722152	0.907875958 Hartree
128	RY*(4)C6 s(83.32%)p0.05(3.83%)d0.15(12.85%)	0.000548869	1.671112082 Hartree
129	RY*(5)C6 s(3.31%)p0.52(1.71%)d28.71(94.98%)	0.000368544	2.048896444 Hartree
130	RY*(6)C6 s(8.32%)p0.30(2.46%)d10.73(89.23%)	0.000306607	1.991137713 Hartree
131	RY*(7)C6 s(0.24%)p6.70(1.61%)d99.99(98.15%)	0.000210347	2.222196295 Hartree
132	RY*(8)C6 s(0.18%)p21.99(4.03%)d99.99(95.78%)	0.000106017	2.143250324 Hartree
133	RY*(9)C6 s(0.90%)p6.44(5.76%)d99.99(93.34%)	0.000067529	2.136869284 Hartree
134	RY*(10)C6 s(99.39%)p0.00(0.02%)d0.01(0.59%)	0.000015478	4.290629040 Hartree
135	RY*(1)C7 s(1.69%)p51.49(87.01%)d6.68(11.30%)	0.002231062	0.950016375 Hartree
136	RY*(2)C7 s(4.08%)p20.69(84.33%)d2.84(11.59%)	0.001987946	0.948865154 Hartree
137	RY*(3)C7 s(29.67%)p2.25(66.78%)d0.12(3.55%)	0.000579608	0.878646110 Hartree
138	RY*(4)C7 s(55.90%)p0.60(33.35%)d0.19(10.75%)	0.000215856	1.267704217 Hartree
139	RY*(5)C7 s(3.23%)p3.28(10.59%)d26.67(86.18%)	0.000052993	1.892811013 Hartree
140	RY*(6)C7 s(3.18%)p2.90(9.21%)d27.56(87.61%)	0.000028875	2.007025052 Hartree
141	RY*(7)C7 s(4.89%)p1.44(7.04%)d18.01(88.06%)	0.000013513	2.051112158 Hartree
142	RY*(8)C7 s(0.07%)p10.81(0.81%)d99.99(99.11%)	0.000004774	2.016612521 Hartree
143	RY*(9)C7 s(0.15%)p2.80(0.43%)d99.99(99.41%)	0.000009278	2.050862782 Hartree
144	RY*(10)C7 s(97.17%)p0.01(0.62%)d0.02(2.21%)	0.000003469	4.087613081 Hartree
145	RY*(1)H8 s(100.00%)	0.001449695	0.716065349 Hartree
146	RY*(1)H9 s(100.00%)	0.001270797	0.752233971 Hartree
147	RY*(1)H10 s(100.00%)	0.000719991	0.713440156 Hartree
148	RY*(1)C11 s(0.96%)p92.16(88.62%)d10.84(10.42%)	0.002820783	1.062560922 Hartree
149	RY*(2)C11 s(0.98%)p90.83(89.37%)d9.81(9.65%)	0.002197280	0.994284590 Hartree
150	RY*(3)C11 s(1.30%)p69.73(90.39%)d6.42(8.32%)	0.001688158	0.896136855 Hartree
151	RY*(4)C11 s(95.21%)p0.02(1.66%)d0.03(3.13%)	0.000538916	1.562109237 Hartree
152	RY*(5)C11 s(0.15%)p1.36(0.20%)d99.99(99.65%)	0.000200285	1.969889017 Hartree
153	RY*(6)C11 s(0.55%)p25.13(13.93%)d99.99(85.51%)	0.000141944	2.020920754 Hartree
154	RY*(7)C11 s(2.15%)p1.28(2.74%)d44.34(95.12%)	0.000074830	2.322972293 Hartree
155	RY*(8)C11 s(8.35%)p0.44(3.71%)d10.54(87.95%)	0.000036969	2.210839213 Hartree
156	RY*(9)C11 s(89.60%)p0.00(0.41%)d0.11(10.00%)	0.000015343	4.065051067 Hartree
157	RY*(10)C11 s(0.75%)p12.23(9.20%)d99.99(90.04%)	0.000012891	2.024945085 Hartree
158	RY*(1)C12 s(12.23%)p7.12(87.08%)d0.06(0.69%)	0.017588631	0.831286070 Hartree
159	RY*(2)C12 s(0.32%)p99.99(75.71%)d73.83(23.97%)	0.007085974	1.285685319 Hartree
160	RY*(3)C12 s(0.01%)p1.00(26.61%)d2.76(73.38%)	0.004136115	1.786304041 Hartree
161	RY*(4)C12 s(15.54%)p1.45(22.56%)d3.98(61.91%)	0.002208794	2.068756497 Hartree
162	RY*(5)C12 s(0.36%)p99.99(55.80%)d99.99(43.84%)	0.001465249	1.238177151 Hartree
163	RY*(6)C12 s(51.53%)p0.17(8.69%)d0.77(39.78%)	0.000915467	1.713199544 Hartree
164	RY*(7)C12 s(49.06%)p0.04(1.94%)d1.00(49.01%)	0.000375411	2.331417857 Hartree
165	RY*(8)C12 s(65.92%)p0.07(4.49%)d0.45(29.59%)	0.000156555	3.605613045 Hartree
166	RY*(9)C12 s(0.07%)p99.99(17.52%)d99.99(82.41%)	0.000163365	1.831270805 Hartree
167	RY*(10)C12 s(5.01%)p0.01(0.04%)d18.96(94.96%)	0.000009233	2.329492132 Hartree
168	RY*(1)N13 s(0.19%)p99.99(95.90%)d20.16(3.90%)	0.004341317	0.935290245 Hartree
169	RY*(2)N13 s(34.86%)p1.77(61.65%)d0.10(3.49%)	0.002177490	1.436210511 Hartree
170	RY*(3)N13 s(31.99%)p1.26(40.42%)d0.86(27.59%)	0.001098996	1.826672024 Hartree
171	RY*(4)N13 s(22.50%)p1.64(36.82%)d1.81(40.68%)	0.000607861	1.815919841 Hartree
172	RY*(5)N13 s(0.00%)p1.00(1.61%)d61.25(98.39%)	0.000312908	1.925691823 Hartree
173	RY*(6)N13 s(0.82%)p4.50(3.68%)d99.99(95.50%)	0.000250233	1.915572377 Hartree
174	RY*(7)N13 s(0.40%)p99.99(42.06%)d99.99(57.53%)	0.000208062	1.756293014 Hartree
175	RY*(8)N13 s(15.28%)p1.05(16.07%)d4.49(68.65%)	0.000172221	2.197102831 Hartree
176	RY*(9)N13 s(93.47%)p0.02(1.66%)d0.05(4.87%)	0.000025760	3.823766225 Hartree
177	RY*(10)N13 s(0.53%)p0.34(0.18%)d99.99(99.29%)	0.000016796	2.394736409 Hartree
178	RY*(1)C14 s(0.06%)p99.99(91.47%)d99.99(8.47%)	0.003147752	0.813904647 Hartree
179	RY*(2)C14 s(2.70%)p20.37(55.11%)d15.60(42.19%)	0.002033658	1.254033563 Hartree
180	RY*(3)C14 s(18.92%)p3.90(73.78%)d0.39(7.30%)	0.001623266	0.776658187 Hartree
181	RY*(4)C14 s(53.91%)p0.20(10.96%)d0.65(35.13%)	0.000183889	1.542063679 Hartree
182	RY*(5)C14 s(18.47%)p1.04(19.16%)d3.38(62.38%)	0.000040576	2.122095850 Hartree
183	RY*(6)C14 s(14.47%)p0.28(4.09%)d5.63(81.44%)	0.000019415	2.382498564 Hartree
184	RY*(7)C14 s(6.99%)p5.01(35.05%)d8.29(57.96%)	0.000011968	1.629412054 Hartree
185	RY*(8)C14 s(3.16%)p0.22(0.68%)d30.47(96.16%)	0.000011225	1.997956679 Hartree
186	RY*(9)C14 s(78.41%)p0.10(7.52%)d0.18(14.07%)	0.000002218	3.099999401 Hartree
187	RY*(10)C14 s(2.85%)p0.91(2.59%)d33.23(94.57%)	0.000001575	2.055617029 Hartree
188	RY*(1)H15 s(100.00%)	0.002124847	0.677048948 Hartree
189	RY*(1)H16 s(100.00%)	0.001370769	0.641534135 Hartree
190	RY*(1)H17 s(100.00%)	0.001247601	0.641250460 Hartree
191	RY*(1)C18 s(2.17%)p40.09(87.14%)d4.91(10.68%)	0.002789528	0.873555471 Hartree
192	RY*(2)C18 s(0.08%)p99.99(28.14%)d99.99(71.77%)	0.001486267	1.647625537 Hartree
193	RY*(3)C18 s(28.58%)p2.44(69.79%)d0.06(1.63%)	0.000655322	0.698576601 Hartree
194	RY*(4)C18 s(24.47%)p2.00(48.99%)d1.09(26.55%)	0.000125191	1.284900221 Hartree
195	RY*(5)C18 s(30.02%)p1.55(46.64%)d0.78(23.34%)	0.000093134	1.252856791 Hartree
196	RY*(6)C18 s(5.73%)p2.13(12.23%)d14.32(82.04%)	0.000049425	1.878179610 Hartree
197	RY*(7)C18 s(0.17%)p1.81(0.31%)d99.99(99.51%)	0.000011945	1.941090436 Hartree
198	RY*(8)C18 s(94.08%)p0.04(3.87%)d0.02(2.05%)	0.000005265	3.911232908 Hartree
199	RY*(9)C18 s(14.17%)p0.22(3.16%)d5.83(82.67%)	0.000012783	1.975890140 Hartree
200	RY*(10)C18 s(0.44%)p0.30(0.13%)d99.99(99.43%)	0.000005305	2.069931976 Hartree
201	RY*(1)H19 s(100.00%)	0.000639266	0.703352568 Hartree
202	RY*(1)H20 s(100.00%)	0.001649153	0.630092989 Hartree
203	RY*(1)H21 s(100.00%)	0.001760939	0.630810724 Hartree
204	RY*(1)O22 s(1.25%)p78.80(98.18%)d0.46(0.57%)	0.001593670	1.309830523 Hartree
205	RY*(2)O22 s(0.07%)p99.99(97.22%)d36.13(2.71%)	0.000775080	1.102888474 Hartree
206	RY*(3)O22 s(49.77%)p0.65(32.48%)d0.36(17.75%)	0.000235783	2.239641084 Hartree
207	RY*(4)O22 s(41.48%)p1.15(47.71%)d0.26(10.81%)	0.000158868	1.291312849 Hartree
208	RY*(5)O22 s(65.75%)p0.02(1.34%)d0.50(32.91%)	0.000070441	2.694240755 Hartree
209	RY*(6)O22 s(5.27%)p1.05(5.55%)d16.92(89.18%)	0.000042749	1.991629208 Hartree
210	RY*(7)O22 s(0.23%)p6.65(1.54%)d99.99(98.23%)	0.000008976	1.840986732 Hartree
211	RY*(8)O22 s(1.37%)p1.11(1.52%)d70.77(97.11%)	0.000004774	1.955987462 Hartree
212	RY*(9)O22 s(28.60%)p0.53(15.08%)d1.97(56.32%)	0.000009654	2.973532910 Hartree
213	RY*(10)O22 s(6.24%)p0.04(0.24%)d14.98(93.51%)	0.000006373	2.103847072 Hartree
214	RY*(1)H23 s(100.00%)	0.001320638	0.724597239 Hartree
215	RY*(1)H24 s(100.00%)	0.001480312	0.747680012 Hartree
216	RY*(1)H25 s(100.00%)	0.002539959	0.717929876 Hartree
217	RY*(1)C26 s(0.35%)p99.99(94.06%)d16.10(5.59%)	0.005591846	1.297060670 Hartree
218	RY*(2)C26 s(1.50%)p62.52(93.88%)d3.07(4.62%)	0.004221272	1.123202627 Hartree
219	RY*(3)C26 s(2.24%)p40.35(90.21%)d3.38(7.56%)	0.002871375	0.869341112 Hartree
220	RY*(4)C26 s(93.97%)p0.03(2.92%)d0.03(3.11%)	0.001097271	1.133931412 Hartree
221	RY*(5)C26 s(0.00%)p1.00(0.28%)d99.99(99.72%)	0.000632655	1.946806245 Hartree
222	RY*(6)C26 s(1.05%)p4.51(4.72%)d90.03(94.23%)	0.000231135	2.416395576 Hartree
223	RY*(7)C26 s(1.26%)p6.54(8.22%)d72.11(90.53%)	0.000129665	1.865828385 Hartree
224	RY*(8)C26 s(20.13%)p0.17(3.45%)d3.80(76.43%)	0.000070762	2.804974536 Hartree
225	RY*(9)C26 s(47.42%)p0.05(2.23%)d1.06(50.35%)	0.000056829	3.265146769 Hartree
226	RY*(10)C26 s(32.11%)p0.01(0.17%)d2.11(67.72%)	0.000017871	2.903508105 Hartree
227	RY*(1)C27 s(0.21%)p99.99(92.38%)d35.67(7.41%)	0.004829838	1.300051770 Hartree
228	RY*(2)C27 s(0.18%)p99.99(97.37%)d14.00(2.45%)	0.002533280	0.822410877 Hartree
229	RY*(3)C27 s(0.12%)p34.55(4.15%)d99.99(95.73%)	0.000605609	1.912512781 Hartree
230	RY*(4)C27 s(0.12%)p99.99(92.69%)d58.71(7.19%)	0.000576956	0.747780060 Hartree
231	RY*(5)C27 s(99.25%)p0.00(0.36%)d0.00(0.39%)	0.000299416	1.079565334 Hartree
232	RY*(6)C27 s(3.00%)p0.75(2.24%)d31.55(94.75%)	0.000096223	2.443635854 Hartree
233	RY*(7)C27 s(8.12%)p0.43(3.53%)d10.88(88.34%)	0.000035163	2.445411761 Hartree
234	RY*(8)C27 s(48.99%)p0.06(3.17%)d0.98(47.84%)	0.000043694	3.125941355 Hartree
235	RY*(9)C27 s(3.91%)p0.85(3.33%)d23.71(92.76%)	0.000037803	2.035833564 Hartree
236	RY*(10)C27 s(36.13%)p0.02(0.90%)d1.74(62.97%)	0.000008509	2.922496515 Hartree
237	RY*(1)C28 s(0.29%)p99.99(92.51%)d24.59(7.20%)	0.004949060	1.275625815 Hartree
238	RY*(2)C28 s(0.37%)p99.99(98.17%)d3.91(1.45%)	0.002959769	0.718182616 Hartree
239	RY*(3)C28 s(0.00%)p1.00(4.35%)d21.97(95.65%)	0.000659907	1.897776412 Hartree
240	RY*(4)C28 s(0.00%)p1.00(85.33%)d0.17(14.66%)	0.000424519	0.783449207 Hartree
241	RY*(5)C28 s(97.66%)p0.00(0.39%)d0.02(1.94%)	0.000277399	1.140636315 Hartree
242	RY*(6)C28 s(0.12%)p12.57(1.50%)d99.99(98.38%)	0.000104717	2.370877254 Hartree
243	RY*(7)C28 s(54.05%)p0.01(0.29%)d0.84(45.66%)	0.000046593	3.415510369 Hartree
244	RY*(8)C28 s(37.42%)p0.08(3.09%)d1.59(59.49%)	0.000007049	2.809229109 Hartree
245	RY*(9)C28 s(7.68%)p0.66(5.10%)d11.36(87.23%)	0.000008786	2.233041278 Hartree
246	RY*(10)C28 s(2.44%)p3.85(9.40%)d36.11(88.16%)	0.000004613	1.859877938 Hartree
247	RY*(1)C29 s(0.43%)p99.99(91.77%)d17.98(7.80%)	0.004694391	1.282124658 Hartree
248	RY*(2)C29 s(0.00%)p1.00(98.52%)d0.01(1.48%)	0.002709059	0.709067337 Hartree
249	RY*(3)C29 s(0.00%)p1.00(7.38%)d12.55(92.62%)	0.000610220	1.850804818 Hartree
250	RY*(4)C29 s(0.01%)p99.99(83.17%)d99.99(16.82%)	0.000486159	0.814190525 Hartree
251	RY*(5)C29 s(96.52%)p0.00(0.07%)d0.04(3.42%)	0.000224420	1.133237095 Hartree
252	RY*(6)C29 s(0.03%)p48.22(1.52%)d99.99(98.45%)	0.000101165	2.372450438 Hartree
253	RY*(7)C29 s(54.52%)p0.00(0.15%)d0.83(45.32%)	0.000046814	3.424016799 Hartree
254	RY*(8)C29 s(12.31%)p0.63(7.70%)d6.50(79.99%)	0.000007674	2.169689238 Hartree
255	RY*(9)C29 s(1.50%)p5.91(8.85%)d59.83(89.65%)	0.000005040	1.875099098 Hartree
256	RY*(10)C29 s(34.71%)p0.03(1.01%)d1.85(64.28%)	0.000006265	2.837465223 Hartree
257	RY*(1)C30 s(0.28%)p99.99(92.40%)d26.26(7.32%)	0.004861469	1.275611655 Hartree
258	RY*(2)C30 s(0.34%)p99.99(98.21%)d4.32(1.46%)	0.002960367	0.714349120 Hartree
259	RY*(3)C30 s(0.02%)p7.19(0.18%)d99.99(99.80%)	0.000644045	1.951959026 Hartree
260	RY*(4)C30 s(0.40%)p99.99(89.22%)d25.86(10.38%)	0.000437131	0.725130974 Hartree
261	RY*(5)C30 s(97.27%)p0.01(0.71%)d0.02(2.02%)	0.000263568	1.135089242 Hartree
262	RY*(6)C30 s(0.13%)p11.77(1.49%)d99.99(98.38%)	0.000102567	2.372003522 Hartree
263	RY*(7)C30 s(54.76%)p0.01(0.29%)d0.82(44.95%)	0.000046487	3.422985060 Hartree
264	RY*(8)C30 s(1.47%)p4.50(6.62%)d62.44(91.91%)	0.000012674	2.118566194 Hartree
265	RY*(9)C30 s(4.63%)p2.00(9.25%)d18.58(86.12%)	0.000001729	1.853873428 Hartree
266	RY*(10)C30 s(40.73%)p0.04(1.77%)d1.41(57.50%)	0.000007638	2.917165452 Hartree
267	RY*(1)C31 s(0.26%)p99.99(92.55%)d27.52(7.19%)	0.005073786	1.288813076 Hartree
268	RY*(2)C31 s(0.02%)p99.99(97.42%)d99.99(2.56%)	0.002387794	0.791993907 Hartree
269	RY*(3)C31 s(0.04%)p99.99(13.32%)d99.99(86.64%)	0.000636808	1.784314355 Hartree
270	RY*(4)C31 s(1.72%)p46.71(80.18%)d10.55(18.10%)	0.000543569	0.879173474 Hartree
271	RY*(5)C31 s(94.22%)p0.01(1.06%)d0.05(4.72%)	0.000274216	1.123922081 Hartree
272	RY*(6)C31 s(2.14%)p1.12(2.41%)d44.62(95.45%)	0.000098756	2.354856478 Hartree
273	RY*(7)C31 s(61.33%)p0.01(0.44%)d0.62(38.23%)	0.000048502	3.470661919 Hartree
274	RY*(8)C31 s(1.19%)p4.83(5.75%)d78.17(93.06%)	0.000023233	2.147501673 Hartree
275	RY*(9)C31 s(35.52%)p0.01(0.49%)d1.80(63.99%)	0.000008273	2.897956894 Hartree
276	RY*(10)C31 s(3.60%)p1.81(6.51%)d24.95(89.89%)	0.000015654	1.990098642 Hartree
277	RY*(1)H32 s(100.00%)	0.001075445	0.601823191 Hartree
278	RY*(1)H33 s(100.00%)	0.000894197	0.565891408 Hartree
279	RY*(1)H34 s(100.00%)	0.000841132	0.566321540 Hartree
280	RY*(1)H35 s(100.00%)	0.000882138	0.567941779 Hartree
281	RY*(1)H36 s(100.00%)	0.000926092	0.651344187 Hartree
282	RY*(1)H37 s(100.00%)	0.002008859	0.707472875 Hartree

Natural Bond Orbitals

Display Range		- / 282
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	578, 579	1.980020863	-0.575991857 Hartree
2	BD(1)C1-C6	580, 581	1.964963808	-0.559957161 Hartree
3	BD(1)C1-C26	582, 583	1.972987732	-0.595729192 Hartree
4	BD(1)C1-H37	584, 585	1.971037119	-0.471479572 Hartree
5	BD(1)C2-H3	586, 587	1.989750673	-0.484358874 Hartree
6	BD(1)C2-H4	588, 589	1.988922957	-0.484413932 Hartree
7	BD(1)C2-H5	590, 591	1.990023732	-0.488690796 Hartree
8	BD(1)C6-C7	592, 593	1.984069501	-0.569932764 Hartree
9	BD(1)C6-C11	594, 595	1.977028534	-0.577888930 Hartree
10	BD(1)C6-H25	596, 597	1.968396293	-0.462208154 Hartree
11	BD(1)C7-H8	598, 599	1.987404248	-0.472305205 Hartree
12	BD(1)C7-H9	600, 601	1.990318739	-0.478039909 Hartree
13	BD(1)C7-H10	602, 603	1.989454953	-0.478697132 Hartree
14	BD(1)C11-C12	604, 605	1.980894443	-0.614384521 Hartree
15	BD(1)C11-H23	606, 607	1.968824529	-0.494397761 Hartree
16	BD(1)C11-H24	608, 609	1.973166965	-0.495234407 Hartree
17	BD(1)C12-N13	610, 611	1.989354899	-0.807207337 Hartree
18	BD(1)C12-O22	612, 613	1.994032143	-1.030028016 Hartree
19	BD(2)C12-O22	614, 615	1.989771578	-0.344315333 Hartree
20	BD(1)N13-C14	616, 617	1.986740051	-0.715410991 Hartree
21	BD(1)N13-C18	618, 619	1.989508708	-0.734004283 Hartree
22	BD(1)C14-H15	620, 621	1.989821332	-0.504959003 Hartree
23	BD(1)C14-H16	622, 623	1.990693648	-0.507413335 Hartree
24	BD(1)C14-H17	624, 625	1.990436797	-0.507935824 Hartree
25	BD(1)C18-H19	626, 627	1.989940396	-0.528746191 Hartree
26	BD(1)C18-H20	628, 629	1.990641917	-0.517933834 Hartree
27	BD(1)C18-H21	630, 631	1.990409060	-0.517937097 Hartree
28	BD(1)C26-C27	632, 633	1.974562435	-0.675627620 Hartree
29	BD(1)C26-C31	634, 635	1.975244099	-0.676453934 Hartree
30	BD(2)C26-C31	636, 637	1.652301030	-0.233894743 Hartree
31	BD(1)C27-C28	638, 639	1.979801851	-0.680822131 Hartree
32	BD(2)C27-C28	640, 641	1.672577216	-0.237670502 Hartree
33	BD(1)C27-H36	642, 643	1.981427955	-0.509943048 Hartree
34	BD(1)C28-C29	644, 645	1.980754377	-0.680880637 Hartree
35	BD(1)C28-H35	646, 647	1.982950127	-0.512237930 Hartree
36	BD(1)C29-C30	648, 649	1.980545934	-0.681590708 Hartree
37	BD(2)C29-C30	650, 651	1.668548815	-0.238213245 Hartree
38	BD(1)C29-H34	652, 653	1.983190655	-0.513830808 Hartree
39	BD(1)C30-C31	654, 655	1.979978468	-0.681837896 Hartree
40	BD(1)C30-H33	656, 657	1.982938277	-0.513812227 Hartree
41	BD(1)C31-H32	658, 659	1.982141606	-0.510984883 Hartree
42	CR(1)C1	660	1.999155139	-10.046398553 Hartree
43	CR(1)C2	661	1.999427250	-10.039308605 Hartree
44	CR(1)C6	662	1.999205528	-10.042383591 Hartree
45	CR(1)C7	663	1.999411803	-10.026321049 Hartree
46	CR(1)C11	664	1.999206399	-10.048944641 Hartree
47	CR(1)C12	665	1.999352998	-10.151934232 Hartree
48	CR(1)N13	666	1.999328892	-14.194017791 Hartree
49	CR(1)C14	667	1.999465277	-10.085428801 Hartree
50	CR(1)C18	668	1.999461587	-10.101158320 Hartree
51	CR(1)O22	669	1.999786056	-18.839045931 Hartree
52	CR(1)C26	670	1.999016099	-10.037361363 Hartree
53	CR(1)C27	671	1.999028252	-10.033207077 Hartree
54	CR(1)C28	672	1.999098266	-10.039596439 Hartree
55	CR(1)C29	673	1.999092484	-10.039231295 Hartree
56	CR(1)C30	674	1.999094095	-10.039954584 Hartree
57	CR(1)C31	675	1.999028772	-10.034576462 Hartree
58	LP(1)N13	676	1.680313258	-0.235346965 Hartree
59	LP(1)O22	677	1.974994468	-0.657158618 Hartree
60	LP(2)O22	678	1.862397723	-0.226863163 Hartree
61	RY*(1)C1	679	0.006220399	1.142637842 Hartree
62	RY*(2)C1	680	0.002068710	0.947820297 Hartree
63	RY*(3)C1	681	0.001143737	0.852728166 Hartree
64	RY*(4)C1	682	0.000588325	1.734084468 Hartree
65	RY*(5)C1	683	0.000467087	2.058430852 Hartree
66	RY*(6)C1	684	0.000406849	2.025396164 Hartree
67	RY*(7)C1	685	0.000173824	2.030156623 Hartree
68	RY*(8)C1	686	0.000082740	2.069906712 Hartree
69	RY*(9)C1	687	0.000015990	4.347315180 Hartree
70	RY*(10)C1	688	0.000009819	2.190067805 Hartree
71	RY*(1)C2	689	0.002352129	0.919545457 Hartree
72	RY*(2)C2	690	0.001442170	0.999928152 Hartree
73	RY*(3)C2	691	0.000475171	0.942515600 Hartree
74	RY*(4)C2	692	0.000123527	1.246474170 Hartree
75	RY*(5)C2	693	0.000062841	1.877790377 Hartree
76	RY*(6)C2	694	0.000013123	1.952853491 Hartree
77	RY*(7)C2	695	0.000007814	2.038186204 Hartree
78	RY*(8)C2	696	0.000012092	2.077327304 Hartree
79	RY*(9)C2	697	0.000000699	3.940172278 Hartree
80	RY*(10)C2	698	0.000006736	2.020179251 Hartree
81	RY*(1)H3	699	0.000921068	0.657324036 Hartree
82	RY*(1)H4	700	0.000924526	0.671894545 Hartree
83	RY*(1)H5	701	0.000793231	0.739081212 Hartree
84	RY*(1)C6	702	0.004725026	1.102610203 Hartree
85	RY*(2)C6	703	0.003715884	0.951064467 Hartree
86	RY*(3)C6	704	0.002722152	0.907875958 Hartree
87	RY*(4)C6	705	0.000548869	1.671112082 Hartree
88	RY*(5)C6	706	0.000368544	2.048896444 Hartree
89	RY*(6)C6	707	0.000306607	1.991137713 Hartree
90	RY*(7)C6	708	0.000210347	2.222196295 Hartree
91	RY*(8)C6	709	0.000106017	2.143250324 Hartree
92	RY*(9)C6	710	0.000067529	2.136869284 Hartree
93	RY*(10)C6	711	0.000015478	4.290629040 Hartree
94	RY*(1)C7	712	0.002231062	0.950016375 Hartree
95	RY*(2)C7	713	0.001987946	0.948865154 Hartree
96	RY*(3)C7	714	0.000579608	0.878646110 Hartree
97	RY*(4)C7	715	0.000215856	1.267704217 Hartree
98	RY*(5)C7	716	0.000052993	1.892811013 Hartree
99	RY*(6)C7	717	0.000028875	2.007025052 Hartree
100	RY*(7)C7	718	0.000013513	2.051112158 Hartree
101	RY*(8)C7	719	0.000004774	2.016612521 Hartree
102	RY*(9)C7	720	0.000009278	2.050862782 Hartree
103	RY*(10)C7	721	0.000003469	4.087613081 Hartree
104	RY*(1)H8	722	0.001449695	0.716065349 Hartree
105	RY*(1)H9	723	0.001270797	0.752233971 Hartree
106	RY*(1)H10	724	0.000719991	0.713440156 Hartree
107	RY*(1)C11	725	0.002820783	1.062560922 Hartree
108	RY*(2)C11	726	0.002197280	0.994284590 Hartree
109	RY*(3)C11	727	0.001688158	0.896136855 Hartree
110	RY*(4)C11	728	0.000538916	1.562109237 Hartree
111	RY*(5)C11	729	0.000200285	1.969889017 Hartree
112	RY*(6)C11	730	0.000141944	2.020920754 Hartree
113	RY*(7)C11	731	0.000074830	2.322972293 Hartree
114	RY*(8)C11	732	0.000036969	2.210839213 Hartree
115	RY*(9)C11	733	0.000015343	4.065051067 Hartree
116	RY*(10)C11	734	0.000012891	2.024945085 Hartree
117	RY*(1)C12	735	0.017588631	0.831286070 Hartree
118	RY*(2)C12	736	0.007085974	1.285685319 Hartree
119	RY*(3)C12	737	0.004136115	1.786304041 Hartree
120	RY*(4)C12	738	0.002208794	2.068756497 Hartree
121	RY*(5)C12	739	0.001465249	1.238177151 Hartree
122	RY*(6)C12	740	0.000915467	1.713199544 Hartree
123	RY*(7)C12	741	0.000375411	2.331417857 Hartree
124	RY*(8)C12	742	0.000156555	3.605613045 Hartree
125	RY*(9)C12	743	0.000163365	1.831270805 Hartree
126	RY*(10)C12	744	0.000009233	2.329492132 Hartree
127	RY*(1)N13	745	0.004341317	0.935290245 Hartree
128	RY*(2)N13	746	0.002177490	1.436210511 Hartree
129	RY*(3)N13	747	0.001098996	1.826672024 Hartree
130	RY*(4)N13	748	0.000607861	1.815919841 Hartree
131	RY*(5)N13	749	0.000312908	1.925691823 Hartree
132	RY*(6)N13	750	0.000250233	1.915572377 Hartree
133	RY*(7)N13	751	0.000208062	1.756293014 Hartree
134	RY*(8)N13	752	0.000172221	2.197102831 Hartree
135	RY*(9)N13	753	0.000025760	3.823766225 Hartree
136	RY*(10)N13	754	0.000016796	2.394736409 Hartree
137	RY*(1)C14	755	0.003147752	0.813904647 Hartree
138	RY*(2)C14	756	0.002033658	1.254033563 Hartree
139	RY*(3)C14	757	0.001623266	0.776658187 Hartree
140	RY*(4)C14	758	0.000183889	1.542063679 Hartree
141	RY*(5)C14	759	0.000040576	2.122095850 Hartree
142	RY*(6)C14	760	0.000019415	2.382498564 Hartree
143	RY*(7)C14	761	0.000011968	1.629412054 Hartree
144	RY*(8)C14	762	0.000011225	1.997956679 Hartree
145	RY*(9)C14	763	0.000002218	3.099999401 Hartree
146	RY*(10)C14	764	0.000001575	2.055617029 Hartree
147	RY*(1)H15	765	0.002124847	0.677048948 Hartree
148	RY*(1)H16	766	0.001370769	0.641534135 Hartree
149	RY*(1)H17	767	0.001247601	0.641250460 Hartree
150	RY*(1)C18	768	0.002789528	0.873555471 Hartree
151	RY*(2)C18	769	0.001486267	1.647625537 Hartree
152	RY*(3)C18	770	0.000655322	0.698576601 Hartree
153	RY*(4)C18	771	0.000125191	1.284900221 Hartree
154	RY*(5)C18	772	0.000093134	1.252856791 Hartree
155	RY*(6)C18	773	0.000049425	1.878179610 Hartree
156	RY*(7)C18	774	0.000011945	1.941090436 Hartree
157	RY*(8)C18	775	0.000005265	3.911232908 Hartree
158	RY*(9)C18	776	0.000012783	1.975890140 Hartree
159	RY*(10)C18	777	0.000005305	2.069931976 Hartree
160	RY*(1)H19	778	0.000639266	0.703352568 Hartree
161	RY*(1)H20	779	0.001649153	0.630092989 Hartree
162	RY*(1)H21	780	0.001760939	0.630810724 Hartree
163	RY*(1)O22	781	0.001593670	1.309830523 Hartree
164	RY*(2)O22	782	0.000775080	1.102888474 Hartree
165	RY*(3)O22	783	0.000235783	2.239641084 Hartree
166	RY*(4)O22	784	0.000158868	1.291312849 Hartree
167	RY*(5)O22	785	0.000070441	2.694240755 Hartree
168	RY*(6)O22	786	0.000042749	1.991629208 Hartree
169	RY*(7)O22	787	0.000008976	1.840986732 Hartree
170	RY*(8)O22	788	0.000004774	1.955987462 Hartree
171	RY*(9)O22	789	0.000009654	2.973532910 Hartree
172	RY*(10)O22	790	0.000006373	2.103847072 Hartree
173	RY*(1)H23	791	0.001320638	0.724597239 Hartree
174	RY*(1)H24	792	0.001480312	0.747680012 Hartree
175	RY*(1)H25	793	0.002539959	0.717929876 Hartree
176	RY*(1)C26	794	0.005591846	1.297060670 Hartree
177	RY*(2)C26	795	0.004221272	1.123202627 Hartree
178	RY*(3)C26	796	0.002871375	0.869341112 Hartree
179	RY*(4)C26	797	0.001097271	1.133931412 Hartree
180	RY*(5)C26	798	0.000632655	1.946806245 Hartree
181	RY*(6)C26	799	0.000231135	2.416395576 Hartree
182	RY*(7)C26	800	0.000129665	1.865828385 Hartree
183	RY*(8)C26	801	0.000070762	2.804974536 Hartree
184	RY*(9)C26	802	0.000056829	3.265146769 Hartree
185	RY*(10)C26	803	0.000017871	2.903508105 Hartree
186	RY*(1)C27	804	0.004829838	1.300051770 Hartree
187	RY*(2)C27	805	0.002533280	0.822410877 Hartree
188	RY*(3)C27	806	0.000605609	1.912512781 Hartree
189	RY*(4)C27	807	0.000576956	0.747780060 Hartree
190	RY*(5)C27	808	0.000299416	1.079565334 Hartree
191	RY*(6)C27	809	0.000096223	2.443635854 Hartree
192	RY*(7)C27	810	0.000035163	2.445411761 Hartree
193	RY*(8)C27	811	0.000043694	3.125941355 Hartree
194	RY*(9)C27	812	0.000037803	2.035833564 Hartree
195	RY*(10)C27	813	0.000008509	2.922496515 Hartree
196	RY*(1)C28	814	0.004949060	1.275625815 Hartree
197	RY*(2)C28	815	0.002959769	0.718182616 Hartree
198	RY*(3)C28	816	0.000659907	1.897776412 Hartree
199	RY*(4)C28	817	0.000424519	0.783449207 Hartree
200	RY*(5)C28	818	0.000277399	1.140636315 Hartree
201	RY*(6)C28	819	0.000104717	2.370877254 Hartree
202	RY*(7)C28	820	0.000046593	3.415510369 Hartree
203	RY*(8)C28	821	0.000007049	2.809229109 Hartree
204	RY*(9)C28	822	0.000008786	2.233041278 Hartree
205	RY*(10)C28	823	0.000004613	1.859877938 Hartree
206	RY*(1)C29	824	0.004694391	1.282124658 Hartree
207	RY*(2)C29	825	0.002709059	0.709067337 Hartree
208	RY*(3)C29	826	0.000610220	1.850804818 Hartree
209	RY*(4)C29	827	0.000486159	0.814190525 Hartree
210	RY*(5)C29	828	0.000224420	1.133237095 Hartree
211	RY*(6)C29	829	0.000101165	2.372450438 Hartree
212	RY*(7)C29	830	0.000046814	3.424016799 Hartree
213	RY*(8)C29	831	0.000007674	2.169689238 Hartree
214	RY*(9)C29	832	0.000005040	1.875099098 Hartree
215	RY*(10)C29	833	0.000006265	2.837465223 Hartree
216	RY*(1)C30	834	0.004861469	1.275611655 Hartree
217	RY*(2)C30	835	0.002960367	0.714349120 Hartree
218	RY*(3)C30	836	0.000644045	1.951959026 Hartree
219	RY*(4)C30	837	0.000437131	0.725130974 Hartree
220	RY*(5)C30	838	0.000263568	1.135089242 Hartree
221	RY*(6)C30	839	0.000102567	2.372003522 Hartree
222	RY*(7)C30	840	0.000046487	3.422985060 Hartree
223	RY*(8)C30	841	0.000012674	2.118566194 Hartree
224	RY*(9)C30	842	0.000001729	1.853873428 Hartree
225	RY*(10)C30	843	0.000007638	2.917165452 Hartree
226	RY*(1)C31	844	0.005073786	1.288813076 Hartree
227	RY*(2)C31	845	0.002387794	0.791993907 Hartree
228	RY*(3)C31	846	0.000636808	1.784314355 Hartree
229	RY*(4)C31	847	0.000543569	0.879173474 Hartree
230	RY*(5)C31	848	0.000274216	1.123922081 Hartree
231	RY*(6)C31	849	0.000098756	2.354856478 Hartree
232	RY*(7)C31	850	0.000048502	3.470661919 Hartree
233	RY*(8)C31	851	0.000023233	2.147501673 Hartree
234	RY*(9)C31	852	0.000008273	2.897956894 Hartree
235	RY*(10)C31	853	0.000015654	1.990098642 Hartree
236	RY*(1)H32	854	0.001075445	0.601823191 Hartree
237	RY*(1)H33	855	0.000894197	0.565891408 Hartree
238	RY*(1)H34	856	0.000841132	0.566321540 Hartree
239	RY*(1)H35	857	0.000882138	0.567941779 Hartree
240	RY*(1)H36	858	0.000926092	0.651344187 Hartree
241	RY*(1)H37	859	0.002008859	0.707472875 Hartree
242	BD*(1)C1-C2		0.013752936	0.387922896 Hartree
243	BD*(1)C1-C6		0.031771862	0.377289570 Hartree
244	BD*(1)C1-C26		0.030303765	0.423792224 Hartree
245	BD*(1)C1-H37		0.016095985	0.450397729 Hartree
246	BD*(1)C2-H3		0.004976321	0.463532652 Hartree
247	BD*(1)C2-H4		0.006132799	0.460274467 Hartree
248	BD*(1)C2-H5		0.008604835	0.460521427 Hartree
249	BD*(1)C6-C7		0.015423802	0.397322753 Hartree
250	BD*(1)C6-C11		0.017989426	0.396183509 Hartree
251	BD*(1)C6-H25		0.019492031	0.477072901 Hartree
252	BD*(1)C7-H8		0.007919899	0.487603063 Hartree
253	BD*(1)C7-H9		0.009377583	0.462656986 Hartree
254	BD*(1)C7-H10		0.006098473	0.468445255 Hartree
255	BD*(1)C11-C12		0.061079787	0.391950943 Hartree
256	BD*(1)C11-H23		0.012442317	0.435147077 Hartree
257	BD*(1)C11-H24		0.014373185	0.443021787 Hartree
258	BD*(1)C12-N13		0.080376261	0.483014110 Hartree
259	BD*(1)C12-O22		0.011307068	0.599491848 Hartree
260	BD*(2)C12-O22		0.299933480	0.030003761 Hartree
261	BD*(1)N13-C14		0.017264475	0.356736964 Hartree
262	BD*(1)N13-C18		0.017060339	0.355062165 Hartree
263	BD*(1)C14-H15		0.012458729	0.481244465 Hartree
264	BD*(1)C14-H16		0.014751547	0.440198850 Hartree
265	BD*(1)C14-H17		0.013512302	0.441485463 Hartree
266	BD*(1)C18-H19		0.005886462	0.452420389 Hartree
267	BD*(1)C18-H20		0.016638020	0.431791008 Hartree
268	BD*(1)C18-H21		0.017642117	0.429792724 Hartree
269	BD*(1)C26-C27		0.024240545	0.583743771 Hartree
270	BD*(1)C26-C31		0.021453372	0.585639713 Hartree
271	BD*(2)C26-C31		0.341692632	0.047674822 Hartree
272	BD*(1)C27-C28		0.014941964	0.593188585 Hartree
273	BD*(2)C27-C28		0.329059579	0.044587685 Hartree
274	BD*(1)C27-H36		0.013431620	0.482106986 Hartree
275	BD*(1)C28-C29		0.015788004	0.588673958 Hartree
276	BD*(1)C28-H35		0.012116377	0.479730372 Hartree
277	BD*(1)C29-C30		0.015766603	0.589281160 Hartree
278	BD*(2)C29-C30		0.336657341	0.042996362 Hartree
279	BD*(1)C29-H34		0.012305329	0.480182367 Hartree
280	BD*(1)C30-C31		0.014982744	0.590958579 Hartree
281	BD*(1)C30-H33		0.012189749	0.477723565 Hartree
282	BD*(1)C31-H32		0.013808278	0.472186610 Hartree

Quote

WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857.