WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₆H₆
Symmetry	D6H
Basis	6-311+G(2d,p)
RM062X Energy	-232.206188815 Hartree
Dipole Moment	0.0000 Debye
Server	batch (127131)
CPU time	95.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	5.7470989	0.19170258446
b	5.7470989	0.19170258446
c	2.8735494	0.09585129056

Partial Charges

Atom	Symbol	Charge
1	C	-0.123042
2	C	-0.123042
3	C	-0.123042
4	C	-0.123042
5	C	-0.123042
6	C	-0.123042
7	H	0.123042
8	H	0.123042
9	H	0.123042
10	H	0.123042
11	H	0.123042
12	H	0.123042

Molecular Orbitals

Display Range		- / 198
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1G	2	-10.54290 Hartree
2	E1U	2	-10.54253 Hartree
3	E1U	2	-10.54253 Hartree
4	E2G	2	-10.54170 Hartree
5	E2G	2	-10.54170 Hartree
6	B1U	2	-10.54130 Hartree
7	A1G	2	-0.96303 Hartree
8	E1U	2	-0.84526 Hartree
9	E1U	2	-0.84526 Hartree
10	E2G	2	-0.68795 Hartree
11	E2G	2	-0.68795 Hartree
12	A1G	2	-0.60346 Hartree
13	B1U	2	-0.53425 Hartree
14	B2U	2	-0.51652 Hartree
15	E1U	2	-0.49046 Hartree
16	E1U	2	-0.49046 Hartree
17	A2U	2	-0.44086 Hartree
18	E2G	2	-0.40469 Hartree
19	E2G	2	-0.40469 Hartree
20	E1G	2	-0.30892 Hartree
21	E1G	2	-0.30892 Hartree
22	A1G	0	0.01710 Hartree
23	E2U	0	0.01870 Hartree
24	E2U	0	0.01870 Hartree
25	E1U	0	0.02902 Hartree
26	E1U	0	0.02902 Hartree
27	E2G	0	0.04887 Hartree
28	E2G	0	0.04887 Hartree
29	A2U	0	0.07243 Hartree
30	B1U	0	0.08058 Hartree
31	A1G	0	0.09387 Hartree
32	E1G	0	0.09765 Hartree
33	E1G	0	0.09765 Hartree
34	B2U	0	0.10414 Hartree
35	E2G	0	0.14228 Hartree
36	E2G	0	0.14228 Hartree
37	E2U	0	0.14484 Hartree
38	E2U	0	0.14484 Hartree
39	B2G	0	0.14905 Hartree
40	E1U	0	0.16468 Hartree
41	E1U	0	0.16468 Hartree
42	A1G	0	0.19081 Hartree
43	E1U	0	0.19499 Hartree
44	E1U	0	0.19499 Hartree
45	E2G	0	0.21723 Hartree
46	E2G	0	0.21723 Hartree
47	B2G	0	0.23100 Hartree
48	E1U	0	0.23228 Hartree
49	E1U	0	0.23228 Hartree
50	B1U	0	0.24823 Hartree
51	A2G	0	0.25438 Hartree
52	E2G	0	0.26070 Hartree
53	E2G	0	0.26070 Hartree
54	B1U	0	0.28537 Hartree
55	E2G	0	0.35625 Hartree
56	E2G	0	0.35625 Hartree
57	E1U	0	0.36022 Hartree
58	E1U	0	0.36022 Hartree
59	A1G	0	0.43465 Hartree
60	B2U	0	0.47486 Hartree
61	A2U	0	0.49265 Hartree
62	B1U	0	0.53493 Hartree
63	E1U	0	0.55503 Hartree
64	E1U	0	0.55503 Hartree
65	A2U	0	0.56233 Hartree
66	E2G	0	0.56298 Hartree
67	E2G	0	0.56298 Hartree
68	E1G	0	0.56726 Hartree
69	E1G	0	0.56726 Hartree
70	A1G	0	0.56923 Hartree
71	A2G	0	0.59866 Hartree
72	E2U	0	0.64522 Hartree
73	E2U	0	0.64522 Hartree
74	E1U	0	0.68761 Hartree
75	E1U	0	0.68761 Hartree
76	B1G	0	0.68978 Hartree
77	E2G	0	0.69053 Hartree
78	E2G	0	0.69053 Hartree
79	A1G	0	0.69606 Hartree
80	B2G	0	0.70862 Hartree
81	B1U	0	0.76388 Hartree
82	E1G	0	0.81007 Hartree
83	E1G	0	0.81007 Hartree
84	E1U	0	0.82977 Hartree
85	E1U	0	0.82977 Hartree
86	E1U	0	0.84711 Hartree
87	E1U	0	0.84711 Hartree
88	E2G	0	0.85560 Hartree
89	E2G	0	0.85560 Hartree
90	A2G	0	0.86102 Hartree
91	A1G	0	0.88699 Hartree
92	E2U	0	0.89169 Hartree
93	E2U	0	0.89169 Hartree
94	B1U	0	0.89817 Hartree
95	E2G	0	1.03907 Hartree
96	E2G	0	1.03907 Hartree
97	B2U	0	1.14163 Hartree
98	E2U	0	1.16365 Hartree
99	E2U	0	1.16365 Hartree
100	A1G	0	1.22807 Hartree
101	B1U	0	1.24737 Hartree
102	E1G	0	1.26801 Hartree
103	E1G	0	1.26801 Hartree
104	B2G	0	1.33111 Hartree
105	E2G	0	1.35642 Hartree
106	E2G	0	1.35642 Hartree
107	E1U	0	1.36695 Hartree
108	E1U	0	1.36695 Hartree
109	E1U	0	1.38843 Hartree
110	E1U	0	1.38843 Hartree
111	B1U	0	1.51079 Hartree
112	E2G	0	1.53571 Hartree
113	E2G	0	1.53571 Hartree
114	E1U	0	1.57843 Hartree
115	E1U	0	1.57843 Hartree
116	E2G	0	1.60665 Hartree
117	E2G	0	1.60665 Hartree
118	A2G	0	1.60882 Hartree
119	A1U	0	1.61518 Hartree
120	A2U	0	1.66463 Hartree
121	E1G	0	1.82104 Hartree
122	E1G	0	1.82104 Hartree
123	B1U	0	1.90330 Hartree
124	B2U	0	1.96854 Hartree
125	E2U	0	2.02627 Hartree
126	E2U	0	2.02627 Hartree
127	A1G	0	2.19919 Hartree
128	B2G	0	2.24390 Hartree
129	E2G	0	2.35327 Hartree
130	E2G	0	2.35327 Hartree
131	E1U	0	2.39114 Hartree
132	E1U	0	2.39114 Hartree
133	A1G	0	2.60257 Hartree
134	E1U	0	2.67963 Hartree
135	E1U	0	2.67963 Hartree
136	A2G	0	2.68725 Hartree
137	A2U	0	2.69947 Hartree
138	E1U	0	2.77054 Hartree
139	E1U	0	2.77054 Hartree
140	E2G	0	2.77421 Hartree
141	E2G	0	2.77421 Hartree
142	B1U	0	2.80169 Hartree
143	E2U	0	2.90679 Hartree
144	E2U	0	2.90679 Hartree
145	E1G	0	2.90926 Hartree
146	E1G	0	2.90926 Hartree
147	B2U	0	3.02149 Hartree
148	E2G	0	3.03670 Hartree
149	E2G	0	3.03670 Hartree
150	B1G	0	3.06070 Hartree
151	A1G	0	3.11970 Hartree
152	A2U	0	3.13389 Hartree
153	B2G	0	3.18358 Hartree
154	B2U	0	3.20385 Hartree
155	E1U	0	3.24219 Hartree
156	E1U	0	3.24219 Hartree
157	B1U	0	3.26961 Hartree
158	E2U	0	3.30187 Hartree
159	E2U	0	3.30187 Hartree
160	E1G	0	3.31471 Hartree
161	E1G	0	3.31471 Hartree
162	E2G	0	3.39280 Hartree
163	E2G	0	3.39280 Hartree
164	A1G	0	3.44438 Hartree
165	E2G	0	3.46191 Hartree
166	E2G	0	3.46191 Hartree
167	E2U	0	3.58432 Hartree
168	E2U	0	3.58432 Hartree
169	E1U	0	3.60453 Hartree
170	E1U	0	3.60453 Hartree
171	E1G	0	3.60675 Hartree
172	E1G	0	3.60675 Hartree
173	B2G	0	3.65844 Hartree
174	A1U	0	3.74585 Hartree
175	E1U	0	3.75716 Hartree
176	E1U	0	3.75716 Hartree
177	E2G	0	3.80819 Hartree
178	E2G	0	3.80819 Hartree
179	A1G	0	3.85738 Hartree
180	A2G	0	3.90126 Hartree
181	B1U	0	3.91088 Hartree
182	E2G	0	3.94074 Hartree
183	E2G	0	3.94074 Hartree
184	B1U	0	3.95921 Hartree
185	E1U	0	4.00098 Hartree
186	E1U	0	4.00098 Hartree
187	E2G	0	4.52329 Hartree
188	E2G	0	4.52329 Hartree
189	B1U	0	4.63025 Hartree
190	E1U	0	4.83031 Hartree
191	E1U	0	4.83031 Hartree
192	A2G	0	5.29293 Hartree
193	A1G	0	23.69854 Hartree
194	E2G	0	24.07706 Hartree
195	E2G	0	24.07706 Hartree
196	E1U	0	24.14548 Hartree
197	E1U	0	24.14548 Hartree
198	B1U	0	24.21069 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.21222
2	C	-0.21129
3	C	-0.21129
4	C	-0.21222
5	C	-0.21129
6	C	-0.21129
7	H	0.21184
8	H	0.21184
9	H	0.21113
10	H	0.21184
11	H	0.21184
12	H	0.21113

Natural Atomic Orbitals

Display Range		- / 198
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999993760	-10.542065937 Hartree
2	C1 Val(2s)	0.951918250	-0.098269472 Hartree
3	C1 Ryd(3s)	0.000988750	1.095599164 Hartree
4	C1 Ryd(4s)	0.000018095	9.454567599 Hartree
5	C1 Ryd(5s)	0.000004269	12.033174483 Hartree
6	C1 Val(2p)	1.067540584	-0.022447189 Hartree
7	C1 Ryd(3p)	0.003432965	0.800462528 Hartree
8	C1 Ryd(4p)	0.000238066	1.065655294 Hartree
9	C1 Ryd(5p)	0.000129321	3.355536824 Hartree
10	C1 Val(2p)	1.177264910	-0.057792430 Hartree
11	C1 Ryd(3p)	0.006431248	1.203880359 Hartree
12	C1 Ryd(4p)	0.000179772	0.305255259 Hartree
13	C1 Ryd(5p)	0.000054623	3.707195188 Hartree
14	C1 Val(2p)	0.997551058	-0.111400833 Hartree
15	C1 Ryd(3p)	0.001220312	0.606583216 Hartree
16	C1 Ryd(4p)	0.000341487	0.288040979 Hartree
17	C1 Ryd(5p)	0.000018263	2.780469862 Hartree
18	C1 Ryd(3d)	0.000883666	2.216502257 Hartree
19	C1 Ryd(4d)	0.000308734	3.754398712 Hartree
20	C1 Ryd(3d)	0.000242630	1.314293164 Hartree
21	C1 Ryd(4d)	0.000117716	3.223631370 Hartree
22	C1 Ryd(3d)	0.000415790	1.341443659 Hartree
23	C1 Ryd(4d)	0.000014058	3.122223698 Hartree
24	C1 Ryd(3d)	0.000843323	2.248536251 Hartree
25	C1 Ryd(4d)	0.000668099	3.823158949 Hartree
26	C1 Ryd(3d)	0.001374844	1.888327245 Hartree
27	C1 Ryd(4d)	0.000026759	3.502024334 Hartree
28	C2 Cor(1s)	1.999993763	-10.542065973 Hartree
29	C2 Val(2s)	0.951243992	-0.097716792 Hartree
30	C2 Ryd(3s)	0.000962178	1.109177979 Hartree
31	C2 Ryd(4s)	0.000017479	9.612238042 Hartree
32	C2 Ryd(5s)	0.000004280	11.788963266 Hartree
33	C2 Val(2p)	1.149662989	-0.049234496 Hartree
34	C2 Ryd(3p)	0.005739480	1.097434257 Hartree
35	C2 Ryd(4p)	0.000201720	0.463721170 Hartree
36	C2 Ryd(5p)	0.000080264	3.645122259 Hartree
37	C2 Val(2p)	1.094501260	-0.031235680 Hartree
38	C2 Ryd(3p)	0.004295995	0.897358047 Hartree
39	C2 Ryd(4p)	0.000215140	0.848172720 Hartree
40	C2 Ryd(5p)	0.000112251	3.476025008 Hartree
41	C2 Val(2p)	0.997530368	-0.111388370 Hartree
42	C2 Ryd(3p)	0.001248095	0.604761288 Hartree
43	C2 Ryd(4p)	0.000324980	0.287834050 Hartree
44	C2 Ryd(5p)	0.000017165	2.782149975 Hartree
45	C2 Ryd(3d)	0.000919661	2.232793272 Hartree
46	C2 Ryd(4d)	0.000575879	3.811890391 Hartree
47	C2 Ryd(3d)	0.000388526	1.284517056 Hartree
48	C2 Ryd(4d)	0.000035966	3.171935419 Hartree
49	C2 Ryd(3d)	0.000287895	1.286496196 Hartree
50	C2 Ryd(4d)	0.000092523	3.225845425 Hartree
51	C2 Ryd(3d)	0.000939846	2.215123416 Hartree
52	C2 Ryd(4d)	0.000394798	3.769429118 Hartree
53	C2 Ryd(3d)	0.001480898	1.826468392 Hartree
54	C2 Ryd(4d)	0.000026200	3.507658754 Hartree
55	C3 Cor(1s)	1.999993763	-10.542065973 Hartree
56	C3 Val(2s)	0.951243992	-0.097716792 Hartree
57	C3 Ryd(3s)	0.000962178	1.109177953 Hartree
58	C3 Ryd(4s)	0.000017479	9.612254666 Hartree
59	C3 Ryd(5s)	0.000004280	11.788946102 Hartree
60	C3 Val(2p)	1.149662989	-0.049234496 Hartree
61	C3 Ryd(3p)	0.005739480	1.097434248 Hartree
62	C3 Ryd(4p)	0.000201720	0.463721266 Hartree
63	C3 Ryd(5p)	0.000080264	3.645122257 Hartree
64	C3 Val(2p)	1.094501260	-0.031235680 Hartree
65	C3 Ryd(3p)	0.004295995	0.897358039 Hartree
66	C3 Ryd(4p)	0.000215140	0.848172936 Hartree
67	C3 Ryd(5p)	0.000112251	3.476025001 Hartree
68	C3 Val(2p)	0.997530368	-0.111388370 Hartree
69	C3 Ryd(3p)	0.001248095	0.604761287 Hartree
70	C3 Ryd(4p)	0.000324980	0.287834051 Hartree
71	C3 Ryd(5p)	0.000017165	2.782149974 Hartree
72	C3 Ryd(3d)	0.000919661	2.232793272 Hartree
73	C3 Ryd(4d)	0.000575879	3.811890392 Hartree
74	C3 Ryd(3d)	0.000388526	1.284517056 Hartree
75	C3 Ryd(4d)	0.000035966	3.171935419 Hartree
76	C3 Ryd(3d)	0.000287895	1.286496196 Hartree
77	C3 Ryd(4d)	0.000092523	3.225845426 Hartree
78	C3 Ryd(3d)	0.000939846	2.215123417 Hartree
79	C3 Ryd(4d)	0.000394798	3.769429118 Hartree
80	C3 Ryd(3d)	0.001480898	1.826468393 Hartree
81	C3 Ryd(4d)	0.000026200	3.507658753 Hartree
82	C4 Cor(1s)	1.999993760	-10.542065937 Hartree
83	C4 Val(2s)	0.951918250	-0.098269472 Hartree
84	C4 Ryd(3s)	0.000988750	1.095599146 Hartree
85	C4 Ryd(4s)	0.000018095	9.454563130 Hartree
86	C4 Ryd(5s)	0.000004269	12.033177858 Hartree
87	C4 Val(2p)	1.067540584	-0.022447189 Hartree
88	C4 Ryd(3p)	0.003432965	0.800462528 Hartree
89	C4 Ryd(4p)	0.000238066	1.065655295 Hartree
90	C4 Ryd(5p)	0.000129321	3.355536823 Hartree
91	C4 Val(2p)	1.177264910	-0.057792430 Hartree
92	C4 Ryd(3p)	0.006431248	1.203880357 Hartree
93	C4 Ryd(4p)	0.000179772	0.305255261 Hartree
94	C4 Ryd(5p)	0.000054623	3.707195185 Hartree
95	C4 Val(2p)	0.997551058	-0.111400833 Hartree
96	C4 Ryd(3p)	0.001220312	0.606583215 Hartree
97	C4 Ryd(4p)	0.000341487	0.288040980 Hartree
98	C4 Ryd(5p)	0.000018263	2.780469861 Hartree
99	C4 Ryd(3d)	0.000883666	2.216502258 Hartree
100	C4 Ryd(4d)	0.000308734	3.754398712 Hartree
101	C4 Ryd(3d)	0.000242630	1.314293164 Hartree
102	C4 Ryd(4d)	0.000117716	3.223631370 Hartree
103	C4 Ryd(3d)	0.000415790	1.341443659 Hartree
104	C4 Ryd(4d)	0.000014058	3.122223697 Hartree
105	C4 Ryd(3d)	0.000843323	2.248536250 Hartree
106	C4 Ryd(4d)	0.000668099	3.823158945 Hartree
107	C4 Ryd(3d)	0.001374844	1.888327246 Hartree
108	C4 Ryd(4d)	0.000026759	3.502024334 Hartree
109	C5 Cor(1s)	1.999993763	-10.542065973 Hartree
110	C5 Val(2s)	0.951243992	-0.097716792 Hartree
111	C5 Ryd(3s)	0.000962178	1.109177971 Hartree
112	C5 Ryd(4s)	0.000017479	9.612247575 Hartree
113	C5 Ryd(5s)	0.000004280	11.788953287 Hartree
114	C5 Val(2p)	1.149662989	-0.049234496 Hartree
115	C5 Ryd(3p)	0.005739480	1.097434255 Hartree
116	C5 Ryd(4p)	0.000201720	0.463721176 Hartree
117	C5 Ryd(5p)	0.000080264	3.645122260 Hartree
118	C5 Val(2p)	1.094501260	-0.031235680 Hartree
119	C5 Ryd(3p)	0.004295995	0.897358047 Hartree
120	C5 Ryd(4p)	0.000215140	0.848172716 Hartree
121	C5 Ryd(5p)	0.000112251	3.476025006 Hartree
122	C5 Val(2p)	0.997530368	-0.111388370 Hartree
123	C5 Ryd(3p)	0.001248095	0.604761288 Hartree
124	C5 Ryd(4p)	0.000324980	0.287834050 Hartree
125	C5 Ryd(5p)	0.000017165	2.782149975 Hartree
126	C5 Ryd(3d)	0.000919661	2.232793272 Hartree
127	C5 Ryd(4d)	0.000575879	3.811890393 Hartree
128	C5 Ryd(3d)	0.000388526	1.284517056 Hartree
129	C5 Ryd(4d)	0.000035966	3.171935419 Hartree
130	C5 Ryd(3d)	0.000287895	1.286496196 Hartree
131	C5 Ryd(4d)	0.000092523	3.225845425 Hartree
132	C5 Ryd(3d)	0.000939846	2.215123416 Hartree
133	C5 Ryd(4d)	0.000394798	3.769429117 Hartree
134	C5 Ryd(3d)	0.001480898	1.826468393 Hartree
135	C5 Ryd(4d)	0.000026200	3.507658754 Hartree
136	C6 Cor(1s)	1.999993763	-10.542065973 Hartree
137	C6 Val(2s)	0.951243992	-0.097716793 Hartree
138	C6 Ryd(3s)	0.000962178	1.109177963 Hartree
139	C6 Ryd(4s)	0.000017479	9.612242898 Hartree
140	C6 Ryd(5s)	0.000004280	11.788958545 Hartree
141	C6 Val(2p)	1.149662989	-0.049234496 Hartree
142	C6 Ryd(3p)	0.005739480	1.097434249 Hartree
143	C6 Ryd(4p)	0.000201720	0.463721261 Hartree
144	C6 Ryd(5p)	0.000080264	3.645122256 Hartree
145	C6 Val(2p)	1.094501260	-0.031235680 Hartree
146	C6 Ryd(3p)	0.004295995	0.897358038 Hartree
147	C6 Ryd(4p)	0.000215140	0.848172942 Hartree
148	C6 Ryd(5p)	0.000112251	3.476025000 Hartree
149	C6 Val(2p)	0.997530368	-0.111388370 Hartree
150	C6 Ryd(3p)	0.001248095	0.604761287 Hartree
151	C6 Ryd(4p)	0.000324980	0.287834051 Hartree
152	C6 Ryd(5p)	0.000017165	2.782149974 Hartree
153	C6 Ryd(3d)	0.000919661	2.232793273 Hartree
154	C6 Ryd(4d)	0.000575879	3.811890393 Hartree
155	C6 Ryd(3d)	0.000388526	1.284517056 Hartree
156	C6 Ryd(4d)	0.000035966	3.171935419 Hartree
157	C6 Ryd(3d)	0.000287895	1.286496196 Hartree
158	C6 Ryd(4d)	0.000092523	3.225845425 Hartree
159	C6 Ryd(3d)	0.000939846	2.215123417 Hartree
160	C6 Ryd(4d)	0.000394798	3.769429117 Hartree
161	C6 Ryd(3d)	0.001480898	1.826468392 Hartree
162	C6 Ryd(4d)	0.000026200	3.507658754 Hartree
163	H7 Val(1s)	0.786642072	0.079613446 Hartree
164	H7 Ryd(2s)	0.000618589	0.892527006 Hartree
165	H7 Ryd(3s)	0.000081685	2.357601753 Hartree
166	H7 Ryd(2p)	0.000523963	2.518541715 Hartree
167	H7 Ryd(2p)	0.000218180	2.393348508 Hartree
168	H7 Ryd(2p)	0.000077160	1.851300958 Hartree
169	H8 Val(1s)	0.786642072	0.079613446 Hartree
170	H8 Ryd(2s)	0.000618589	0.892527006 Hartree
171	H8 Ryd(3s)	0.000081685	2.357601753 Hartree
172	H8 Ryd(2p)	0.000523963	2.518541715 Hartree
173	H8 Ryd(2p)	0.000218180	2.393348508 Hartree
174	H8 Ryd(2p)	0.000077160	1.851300958 Hartree
175	H9 Val(1s)	0.787267228	0.079258925 Hartree
176	H9 Ryd(2s)	0.000655203	0.852916213 Hartree
177	H9 Ryd(3s)	0.000082499	2.365160953 Hartree
178	H9 Ryd(2p)	0.000068747	2.288460132 Hartree
179	H9 Ryd(2p)	0.000721161	2.574348468 Hartree
180	H9 Ryd(2p)	0.000073329	1.837860008 Hartree
181	H10 Val(1s)	0.786642072	0.079613446 Hartree
182	H10 Ryd(2s)	0.000618589	0.892527006 Hartree
183	H10 Ryd(3s)	0.000081685	2.357601753 Hartree
184	H10 Ryd(2p)	0.000523963	2.518541715 Hartree
185	H10 Ryd(2p)	0.000218180	2.393348508 Hartree
186	H10 Ryd(2p)	0.000077160	1.851300958 Hartree
187	H11 Val(1s)	0.786642072	0.079613446 Hartree
188	H11 Ryd(2s)	0.000618589	0.892527006 Hartree
189	H11 Ryd(3s)	0.000081685	2.357601753 Hartree
190	H11 Ryd(2p)	0.000523963	2.518541715 Hartree
191	H11 Ryd(2p)	0.000218180	2.393348508 Hartree
192	H11 Ryd(2p)	0.000077160	1.851300958 Hartree
193	H12 Val(1s)	0.787267228	0.079258925 Hartree
194	H12 Ryd(2s)	0.000655203	0.852916212 Hartree
195	H12 Ryd(3s)	0.000082499	2.365160953 Hartree
196	H12 Ryd(2p)	0.000068747	2.288460132 Hartree
197	H12 Ryd(2p)	0.000721161	2.574348468 Hartree
198	H12 Ryd(2p)	0.000073329	1.837860008 Hartree

Natural Hybrid Orbitals

Display Range		- / 198
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993760	-10.542065937 Hartree
2	CR(1)C2 s(100.00%)	1.999993763	-10.542065973 Hartree
3	CR(1)C3 s(100.00%)	1.999993763	-10.542065973 Hartree
4	CR(1)C4 s(100.00%)	1.999993760	-10.542065937 Hartree
5	CR(1)C5 s(100.00%)	1.999993763	-10.542065973 Hartree
6	CR(1)C6 s(100.00%)	1.999993763	-10.542065973 Hartree
7	BD(1)C1(C2) 1s(35.98%)p1.78(63.91%)d0.00(0.11%)	0.998084597	-0.015451805 Hartree
8	BD(1)C2(C1) 2s(35.98%)p1.78(63.90%)d0.00(0.12%)	0.996827610	-0.014908911 Hartree
9	BD(1)C1(C6) 1s(35.98%)p1.78(63.91%)d0.00(0.11%)	0.998084597	-0.015451805 Hartree
10	BD(1)C6(C1) 6s(35.98%)p1.78(63.90%)d0.00(0.12%)	0.996827610	-0.014908911 Hartree
11	BD(2)C1(C6) 1s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998466413	-0.112964034 Hartree
12	BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998473306	-0.112955467 Hartree
13	BD(1)C1(H12) 1s(27.90%)p2.58(72.07%)d0.00(0.03%)	1.207431021	-0.128566674 Hartree
14	BD(1)H12(C1) 12s(99.93%)p0.00(0.07%)	0.787826071	0.080073587 Hartree
15	BD(1)C2(C3) 2s(35.98%)p1.78(63.90%)d0.00(0.12%)	0.997500928	-0.015057205 Hartree
16	BD(1)C3(C2) 3s(35.98%)p1.78(63.90%)d0.00(0.12%)	0.997500928	-0.015057205 Hartree
17	BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998473302	-0.112944000 Hartree
18	BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998473302	-0.112944000 Hartree
19	BD(1)C2(H11) 2s(27.89%)p2.58(72.07%)d0.00(0.03%)	1.208199070	-0.128959222 Hartree
20	BD(1)H11(C2) 11s(99.94%)p0.00(0.06%)	0.787156392	0.080501274 Hartree
21	BD(1)C3(C4) 3s(35.98%)p1.78(63.90%)d0.00(0.12%)	0.996827610	-0.014908911 Hartree
22	BD(1)C4(C3) 4s(35.98%)p1.78(63.91%)d0.00(0.11%)	0.998084597	-0.015451804 Hartree
23	BD(1)C3(H10) 3s(27.89%)p2.58(72.07%)d0.00(0.03%)	1.208199070	-0.128959222 Hartree
24	BD(1)H10(C3) 10s(99.94%)p0.00(0.06%)	0.787156392	0.080501274 Hartree
25	BD(1)C4(C5) 4s(35.98%)p1.78(63.91%)d0.00(0.11%)	0.998084597	-0.015451804 Hartree
26	BD(1)C5(C4) 5s(35.98%)p1.78(63.90%)d0.00(0.12%)	0.996827610	-0.014908911 Hartree
27	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998466413	-0.112964034 Hartree
28	BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998473306	-0.112955467 Hartree
29	BD(1)C4(H9) 4s(27.90%)p2.58(72.07%)d0.00(0.03%)	1.207431021	-0.128566674 Hartree
30	BD(1)H9(C4) 9s(99.93%)p0.00(0.07%)	0.787826071	0.080073587 Hartree
31	BD(1)C5(C6) 5s(35.98%)p1.78(63.90%)d0.00(0.12%)	0.997500928	-0.015057204 Hartree
32	BD(1)C6(C5) 6s(35.98%)p1.78(63.90%)d0.00(0.12%)	0.997500928	-0.015057205 Hartree
33	BD(1)C5(H8) 5s(27.89%)p2.58(72.07%)d0.00(0.03%)	1.208199070	-0.128959222 Hartree
34	BD(1)H8(C5) 8s(99.94%)p0.00(0.06%)	0.787156392	0.080501274 Hartree
35	BD(1)C6(H7) 6s(27.89%)p2.58(72.07%)d0.00(0.03%)	1.208199070	-0.128959222 Hartree
36	BD(1)H7(C6) 7s(99.94%)p0.00(0.06%)	0.787156392	0.080501274 Hartree
37	RY(1)C1 s(0.22%)p99.99(86.11%)d63.14(13.68%)	0.006176435	1.387417450 Hartree
38	RY(2)C1 s(0.00%)p1.00(98.84%)d0.01(1.16%)	0.001450217	1.490680475 Hartree
39	RY(3)C1 s(0.00%)p1.00(86.83%)d0.15(13.17%)	0.001031862	0.401976945 Hartree
40	RY(4)C1 s(40.15%)p0.16(6.44%)d1.33(53.42%)	0.000568276	1.802237099 Hartree
41	RY(5)C1 s(0.00%)p1.00(0.31%)d99.99(99.69%)	0.000423040	2.530172236 Hartree
42	RY(6)C1 s(0.00%)p1.00(29.32%)d2.41(70.68%)	0.000332978	2.448311796 Hartree
43	RY(7)C1 s(2.65%)p7.23(19.14%)d29.55(78.22%)	0.000078905	2.191673312 Hartree
44	RY(8)C1 s(37.08%)p0.97(35.95%)d0.73(26.97%)	0.000038215	5.317436497 Hartree
45	RY(9)C1 s(0.00%)p1.00(95.02%)d0.05(4.98%)	0.000038019	1.766503543 Hartree
46	RY(10)C1 s(14.98%)p1.66(24.93%)d4.01(60.10%)	0.000013936	3.134091299 Hartree
47	RY(11)C1 s(0.00%)p1.00(4.29%)d22.31(95.71%)	0.000008026	2.701772488 Hartree
48	RY(12)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.541433481 Hartree
49	RY(13)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.812039922 Hartree
50	RY(14)C1 s(0.00%)p1.00(72.63%)d0.38(27.37%)	0.000000044	2.769668049 Hartree
51	RY(15)C1 s(62.60%)p0.19(12.02%)d0.41(25.38%)	0.000000322	5.140075496 Hartree
52	RY(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.000041170 Hartree
53	RY(17)C1 s(0.00%)p1.00(12.32%)d7.11(87.68%)	0.000000000	1.244660098 Hartree
54	RY(18)C1 s(0.00%)p1.00(0.58%)d99.99(99.42%)	0.000000000	3.147925297 Hartree
55	RY(19)C1 s(0.51%)p99.99(58.91%)d78.88(40.57%)	0.000000003	1.530892633 Hartree
56	RY(20)C1 s(44.00%)p0.62(27.38%)d0.65(28.61%)	0.000000000	7.604385231 Hartree
57	RY(21)C1 s(86.07%)p0.01(1.17%)d0.15(12.76%)	0.000000062	8.416968035 Hartree
58	RY(22)C1 s(11.89%)p2.35(27.99%)d5.06(60.12%)	0.000000624	2.733122234 Hartree
59	RY(1)C2 s(0.26%)p99.99(86.46%)d51.91(13.29%)	0.006250412	1.372839080 Hartree
60	RY(2)C2 s(0.01%)p1.00(98.11%)d0.02(1.89%)	0.001501738	1.435095742 Hartree
61	RY(3)C2 s(0.00%)p1.00(86.28%)d0.16(13.72%)	0.001035725	0.397108585 Hartree
62	RY(4)C2 s(39.87%)p0.15(5.85%)d1.36(54.28%)	0.000572930	1.807236752 Hartree
63	RY(5)C2 s(0.00%)p1.00(0.26%)d99.99(99.74%)	0.000416492	2.509447429 Hartree
64	RY(6)C2 s(0.02%)p99.99(29.13%)d99.99(70.85%)	0.000347821	2.491246284 Hartree
65	RY(7)C2 s(2.17%)p8.18(17.75%)d36.89(80.08%)	0.000079154	2.361889998 Hartree
66	RY(8)C2 s(35.81%)p1.06(37.83%)d0.74(26.36%)	0.000038912	4.880085735 Hartree
67	RY(9)C2 s(0.81%)p99.99(92.89%)d7.79(6.30%)	0.000031809	1.886931626 Hartree
68	RY(10)C2 s(14.01%)p1.90(26.57%)d4.24(59.41%)	0.000014776	3.164925519 Hartree
69	RY(11)C2 s(0.16%)p32.11(5.22%)d99.99(94.62%)	0.000008092	2.777051639 Hartree
70	RY(12)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.527303319 Hartree
71	RY(13)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.826388463 Hartree
72	RY(14)C2 s(63.31%)p0.21(13.57%)d0.37(23.12%)	0.000000316	5.352705732 Hartree
73	RY(15)C2 s(85.56%)p0.01(1.13%)d0.16(13.31%)	0.000000062	8.261320225 Hartree
74	RY(16)C2 s(0.00%)p1.00(8.06%)d11.40(91.94%)	0.000000000	2.056110324 Hartree
75	RY(17)C2 s(0.00%)p1.00(5.32%)d17.78(94.68%)	0.000000000	1.924370568 Hartree
76	RY(18)C2 s(43.41%)p0.62(26.70%)d0.69(29.89%)	0.000000000	7.403887431 Hartree
77	RY(19)C2 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000000000	2.404366352 Hartree
78	RY(20)C2 s(1.20%)p59.69(71.90%)d22.33(26.89%)	0.000000037	2.736934813 Hartree
79	RY(21)C2 s(0.92%)p63.85(58.88%)d43.59(40.20%)	0.000000002	1.623130174 Hartree
80	RY(22)C2 s(12.63%)p2.23(28.15%)d4.69(59.22%)	0.000000643	2.727033709 Hartree
81	RY(1)C3 s(0.26%)p99.99(86.46%)d51.91(13.29%)	0.006250412	1.372839079 Hartree
82	RY(2)C3 s(0.01%)p1.00(98.11%)d0.02(1.89%)	0.001501738	1.435095758 Hartree
83	RY(3)C3 s(0.00%)p1.00(86.28%)d0.16(13.72%)	0.001035725	0.397108585 Hartree
84	RY(4)C3 s(39.87%)p0.15(5.85%)d1.36(54.28%)	0.000572930	1.807236802 Hartree
85	RY(5)C3 s(0.00%)p1.00(0.26%)d99.99(99.74%)	0.000416492	2.509447429 Hartree
86	RY(6)C3 s(0.02%)p99.99(29.13%)d99.99(70.85%)	0.000347821	2.491246255 Hartree
87	RY(7)C3 s(2.17%)p8.18(17.75%)d36.89(80.08%)	0.000079154	2.361890002 Hartree
88	RY(8)C3 s(35.81%)p1.06(37.83%)d0.74(26.36%)	0.000038912	4.880085109 Hartree
89	RY(9)C3 s(0.81%)p99.99(92.89%)d7.79(6.30%)	0.000031809	1.886931852 Hartree
90	RY(10)C3 s(14.01%)p1.90(26.57%)d4.24(59.41%)	0.000014776	3.164925431 Hartree
91	RY(11)C3 s(0.16%)p32.11(5.22%)d99.99(94.62%)	0.000008092	2.777051586 Hartree
92	RY(12)C3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.527303320 Hartree
93	RY(13)C3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.826388461 Hartree
94	RY(14)C3 s(63.31%)p0.21(13.57%)d0.37(23.12%)	0.000000316	5.352933466 Hartree
95	RY(15)C3 s(85.56%)p0.01(1.12%)d0.16(13.31%)	0.000000061	8.260525618 Hartree
96	RY(16)C3 s(0.00%)p1.00(8.06%)d11.40(91.94%)	0.000000000	2.056110324 Hartree
97	RY(17)C3 s(0.00%)p1.00(5.32%)d17.78(94.68%)	0.000000000	1.924370569 Hartree
98	RY(18)C3 s(43.41%)p0.62(26.71%)d0.69(29.89%)	0.000000000	7.404298231 Hartree
99	RY(19)C3 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000000000	2.404366352 Hartree
100	RY(20)C3 s(1.20%)p59.74(71.90%)d22.34(26.89%)	0.000000037	2.736838292 Hartree
101	RY(21)C3 s(0.92%)p63.72(58.88%)d43.51(40.20%)	0.000000002	1.623396372 Hartree
102	RY(22)C3 s(12.63%)p2.23(28.15%)d4.69(59.22%)	0.000000643	2.727020327 Hartree
103	RY(1)C4 s(0.22%)p99.99(86.11%)d63.14(13.68%)	0.006176435	1.387417448 Hartree
104	RY(2)C4 s(0.00%)p1.00(98.84%)d0.01(1.16%)	0.001450217	1.490680475 Hartree
105	RY(3)C4 s(0.00%)p1.00(86.83%)d0.15(13.17%)	0.001031862	0.401976945 Hartree
106	RY(4)C4 s(40.15%)p0.16(6.44%)d1.33(53.42%)	0.000568276	1.802237043 Hartree
107	RY(5)C4 s(0.00%)p1.00(0.31%)d99.99(99.69%)	0.000423040	2.530172236 Hartree
108	RY(6)C4 s(0.00%)p1.00(29.32%)d2.41(70.68%)	0.000332978	2.448311799 Hartree
109	RY(7)C4 s(2.65%)p7.23(19.14%)d29.55(78.22%)	0.000078905	2.191673164 Hartree
110	RY(8)C4 s(37.08%)p0.97(35.95%)d0.73(26.97%)	0.000038215	5.317436227 Hartree
111	RY(9)C4 s(0.00%)p1.00(95.02%)d0.05(4.98%)	0.000038019	1.766503550 Hartree
112	RY(10)C4 s(14.98%)p1.66(24.93%)d4.01(60.10%)	0.000013936	3.134091253 Hartree
113	RY(11)C4 s(0.00%)p1.00(4.29%)d22.31(95.71%)	0.000008026	2.701772496 Hartree
114	RY(12)C4 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.541433482 Hartree
115	RY(13)C4 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.812039921 Hartree
116	RY(14)C4 s(0.00%)p1.00(72.63%)d0.38(27.37%)	0.000000044	2.769668058 Hartree
117	RY(15)C4 s(62.60%)p0.19(12.02%)d0.41(25.38%)	0.000000322	5.139903619 Hartree
118	RY(16)C4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.000041170 Hartree
119	RY(17)C4 s(0.00%)p1.00(12.32%)d7.11(87.68%)	0.000000000	1.244660098 Hartree
120	RY(18)C4 s(0.00%)p1.00(0.58%)d99.99(99.42%)	0.000000000	3.147925296 Hartree
121	RY(19)C4 s(0.51%)p99.99(58.91%)d78.89(40.57%)	0.000000003	1.530812168 Hartree
122	RY(20)C4 s(44.00%)p0.62(27.39%)d0.65(28.61%)	0.000000000	7.604970273 Hartree
123	RY(21)C4 s(86.07%)p0.01(1.17%)d0.15(12.77%)	0.000000062	8.416630404 Hartree
124	RY(22)C4 s(11.89%)p2.35(27.99%)d5.06(60.12%)	0.000000624	2.733126542 Hartree
125	RY(1)C5 s(0.26%)p99.99(86.46%)d51.91(13.29%)	0.006250412	1.372839079 Hartree
126	RY(2)C5 s(0.01%)p1.00(98.11%)d0.02(1.89%)	0.001501738	1.435095744 Hartree
127	RY(3)C5 s(0.00%)p1.00(86.19%)d0.16(13.81%)	0.001035727	0.398186991 Hartree
128	RY(4)C5 s(39.87%)p0.15(5.85%)d1.36(54.28%)	0.000572930	1.807236723 Hartree
129	RY(5)C5 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000416485	2.508380489 Hartree
130	RY(6)C5 s(0.02%)p99.99(29.13%)d99.99(70.85%)	0.000347821	2.491246288 Hartree
131	RY(7)C5 s(2.17%)p8.18(17.75%)d36.89(80.08%)	0.000079154	2.361889978 Hartree
132	RY(8)C5 s(35.81%)p1.06(37.83%)d0.74(26.36%)	0.000038912	4.880085403 Hartree
133	RY(9)C5 s(0.81%)p99.99(92.89%)d7.79(6.30%)	0.000031809	1.886931677 Hartree
134	RY(10)C5 s(14.01%)p1.90(26.57%)d4.24(59.41%)	0.000014776	3.164925424 Hartree
135	RY(11)C5 s(0.16%)p32.11(5.22%)d99.99(94.62%)	0.000008092	2.777051679 Hartree
136	RY(12)C5 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.527153434 Hartree
137	RY(13)C5 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.826415400 Hartree
138	RY(14)C5 s(43.41%)p0.62(26.70%)d0.69(29.89%)	0.000000000	7.404562725 Hartree
139	RY(15)C5 s(85.56%)p0.01(1.13%)d0.16(13.31%)	0.000000062	8.260631329 Hartree
140	RY(16)C5 s(0.00%)p1.00(8.06%)d11.40(91.94%)	0.000000000	2.055793573 Hartree
141	RY(17)C5 s(0.00%)p1.00(5.33%)d17.78(94.67%)	0.000000000	1.924091823 Hartree
142	RY(18)C5 s(63.31%)p0.21(13.57%)d0.37(23.12%)	0.000000316	5.352771294 Hartree
143	RY(19)C5 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000000000	2.405084794 Hartree
144	RY(20)C5 s(1.20%)p59.71(71.90%)d22.33(26.89%)	0.000000037	2.736902855 Hartree
145	RY(21)C5 s(0.92%)p63.87(58.88%)d43.60(40.20%)	0.000000002	1.623114374 Hartree
146	RY(22)C5 s(12.63%)p2.23(28.15%)d4.69(59.22%)	0.000000643	2.727029436 Hartree
147	RY(1)C6 s(0.26%)p99.99(86.46%)d51.91(13.29%)	0.006250412	1.372839081 Hartree
148	RY(2)C6 s(0.01%)p1.00(98.11%)d0.02(1.89%)	0.001501738	1.435095761 Hartree
149	RY(3)C6 s(0.00%)p1.00(86.19%)d0.16(13.81%)	0.001035727	0.398186991 Hartree
150	RY(4)C6 s(39.87%)p0.15(5.85%)d1.36(54.28%)	0.000572930	1.807236759 Hartree
151	RY(5)C6 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000416485	2.508380489 Hartree
152	RY(6)C6 s(0.02%)p99.99(29.13%)d99.99(70.85%)	0.000347821	2.491246258 Hartree
153	RY(7)C6 s(2.17%)p8.18(17.75%)d36.89(80.08%)	0.000079154	2.361890026 Hartree
154	RY(8)C6 s(35.81%)p1.06(37.83%)d0.74(26.36%)	0.000038912	4.880085027 Hartree
155	RY(9)C6 s(0.81%)p99.99(92.89%)d7.79(6.30%)	0.000031809	1.886931664 Hartree
156	RY(10)C6 s(14.01%)p1.90(26.57%)d4.24(59.41%)	0.000014776	3.164925415 Hartree
157	RY(11)C6 s(0.16%)p32.11(5.22%)d99.99(94.62%)	0.000008092	2.777051686 Hartree
158	RY(12)C6 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.527153436 Hartree
159	RY(13)C6 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.826415398 Hartree
160	RY(14)C6 s(43.41%)p0.62(26.70%)d0.69(29.89%)	0.000000000	7.404943400 Hartree
161	RY(15)C6 s(85.56%)p0.01(1.13%)d0.16(13.31%)	0.000000062	8.260449888 Hartree
162	RY(16)C6 s(0.00%)p1.00(8.06%)d11.40(91.94%)	0.000000000	2.055793574 Hartree
163	RY(17)C6 s(0.00%)p1.00(5.33%)d17.78(94.67%)	0.000000000	1.924091823 Hartree
164	RY(18)C6 s(63.31%)p0.21(13.57%)d0.37(23.12%)	0.000000316	5.352648046 Hartree
165	RY(19)C6 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000000000	2.405084794 Hartree
166	RY(20)C6 s(1.21%)p59.66(71.90%)d22.31(26.89%)	0.000000037	2.736999279 Hartree
167	RY(21)C6 s(0.92%)p63.96(58.88%)d43.67(40.20%)	0.000000002	1.622937548 Hartree
168	RY(22)C6 s(12.63%)p2.23(28.15%)d4.69(59.22%)	0.000000643	2.727035029 Hartree
169	RY(1)H7 s(87.02%)p0.15(12.98%)	0.000700461	1.268724926 Hartree
170	RY(2)H7 s(63.61%)p0.57(36.39%)	0.000131494	2.400132691 Hartree
171	RY(3)H7 s(0.05%)p99.99(99.95%)	0.000079966	2.309869893 Hartree
172	RY(4)H7 s(0.00%)p1.00(100.00%)	0.000077160	1.851300958 Hartree
173	RY(5)H7 s(49.39%)p1.02(50.61%)	0.000016175	2.182403644 Hartree
174	RY(1)H8 s(87.02%)p0.15(12.98%)	0.000700461	1.268724925 Hartree
175	RY(2)H8 s(63.61%)p0.57(36.39%)	0.000131494	2.400132691 Hartree
176	RY(3)H8 s(0.05%)p99.99(99.95%)	0.000079966	2.309869893 Hartree
177	RY(4)H8 s(0.00%)p1.00(100.00%)	0.000077160	1.851300958 Hartree
178	RY(5)H8 s(49.39%)p1.02(50.61%)	0.000016175	2.182403644 Hartree
179	RY(1)H9 s(85.67%)p0.17(14.33%)	0.000753429	1.255804686 Hartree
180	RY(2)H9 s(65.03%)p0.54(34.97%)	0.000132592	2.391010683 Hartree
181	RY(3)H9 s(0.00%)p1.00(100.00%)	0.000073329	1.837860008 Hartree
182	RY(4)H9 s(0.00%)p1.00(100.00%)	0.000068747	2.288460132 Hartree
183	RY(5)H9 s(49.36%)p1.03(50.64%)	0.000013998	2.144795602 Hartree
184	RY(1)H10 s(87.02%)p0.15(12.98%)	0.000700461	1.268724926 Hartree
185	RY(2)H10 s(63.61%)p0.57(36.39%)	0.000131494	2.400132692 Hartree
186	RY(3)H10 s(0.05%)p99.99(99.95%)	0.000079966	2.309869893 Hartree
187	RY(4)H10 s(0.00%)p1.00(100.00%)	0.000077160	1.851300958 Hartree
188	RY(5)H10 s(49.39%)p1.02(50.61%)	0.000016175	2.182403644 Hartree
189	RY(1)H11 s(87.02%)p0.15(12.98%)	0.000700461	1.268724926 Hartree
190	RY(2)H11 s(63.61%)p0.57(36.39%)	0.000131494	2.400132691 Hartree
191	RY(3)H11 s(0.05%)p99.99(99.95%)	0.000079966	2.309869893 Hartree
192	RY(4)H11 s(0.00%)p1.00(100.00%)	0.000077160	1.851300958 Hartree
193	RY(5)H11 s(49.39%)p1.02(50.61%)	0.000016175	2.182403644 Hartree
194	RY(1)H12 s(85.67%)p0.17(14.33%)	0.000753429	1.255804686 Hartree
195	RY(2)H12 s(65.03%)p0.54(34.97%)	0.000132592	2.391010683 Hartree
196	RY(3)H12 s(0.00%)p1.00(100.00%)	0.000073329	1.837860008 Hartree
197	RY(4)H12 s(0.00%)p1.00(100.00%)	0.000068747	2.288460132 Hartree
198	RY(5)H12 s(49.36%)p1.03(50.64%)	0.000013998	2.144795602 Hartree

Natural Bond Orbitals

Display Range		- / 198
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	298	1.999993760	-10.542065937 Hartree
2	CR(1)C2	299	1.999993763	-10.542065973 Hartree
3	CR(1)C3	300	1.999993763	-10.542065973 Hartree
4	CR(1)C4	301	1.999993760	-10.542065937 Hartree
5	CR(1)C5	302	1.999993763	-10.542065973 Hartree
6	CR(1)C6	303	1.999993763	-10.542065973 Hartree
7	BD(1)C1-C2	304, 305	1.978853576	-0.667538260 Hartree
8	BD(1)C1-C6	306, 307	1.978853576	-0.667538260 Hartree
9	BD(2)C1-C6	308, 309	1.664296952	-0.290767093 Hartree
10	BD(1)C1-H12	310, 311	1.981232022	-0.551478669 Hartree
11	BD(1)C2-C3	312, 313	1.978909929	-0.667626204 Hartree
12	BD(2)C2-C3	314, 315	1.664284446	-0.290748623 Hartree
13	BD(1)C2-H11	316, 317	1.981226052	-0.551461563 Hartree
14	BD(1)C3-C4	318, 319	1.978853576	-0.667538260 Hartree
15	BD(1)C3-H10	320, 321	1.981226052	-0.551461563 Hartree
16	BD(1)C4-C5	322, 323	1.978853576	-0.667538260 Hartree
17	BD(2)C4-C5	324, 325	1.664296952	-0.290767093 Hartree
18	BD(1)C4-H9	326, 327	1.981232022	-0.551478669 Hartree
19	BD(1)C5-C6	328, 329	1.978909929	-0.667626204 Hartree
20	BD(1)C5-H8	330, 331	1.981226052	-0.551461563 Hartree
21	BD(1)C6-H7	332, 333	1.981226052	-0.551461563 Hartree
22	BD*(1)C1-C2		0.016058630	0.637177545 Hartree
23	BD*(1)C1-C6		0.016058630	0.637177545 Hartree
24	BD*(2)C1-C6		0.332642767	0.064847592 Hartree
25	BD*(1)C1-H12		0.014025070	0.502985581 Hartree
26	BD*(1)C2-C3		0.016091927	0.637511794 Hartree
27	BD*(2)C2-C3		0.332662158	0.064860624 Hartree
28	BD*(1)C2-H11		0.014129410	0.503003615 Hartree
29	BD*(1)C3-C4		0.016058630	0.637177545 Hartree
30	BD*(1)C3-H10		0.014129410	0.503003615 Hartree
31	BD*(1)C4-C5		0.016058630	0.637177545 Hartree
32	BD*(2)C4-C5		0.332642767	0.064847592 Hartree
33	BD*(1)C4-H9		0.014025070	0.502985581 Hartree
34	BD*(1)C5-C6		0.016091927	0.637511794 Hartree
35	BD*(1)C5-H8		0.014129410	0.503003615 Hartree
36	BD*(1)C6-H7		0.014129410	0.503003615 Hartree
37	RY(1)C1	334	0.006176435	1.387417450 Hartree
38	RY(2)C1	335	0.001450217	1.490680475 Hartree
39	RY(3)C1	336	0.001031862	0.401976945 Hartree
40	RY(4)C1	337	0.000568276	1.802237099 Hartree
41	RY(5)C1	338	0.000423040	2.530172236 Hartree
42	RY(6)C1	339	0.000332978	2.448311796 Hartree
43	RY(7)C1	340	0.000078905	2.191673312 Hartree
44	RY(8)C1	341	0.000038215	5.317436497 Hartree
45	RY(9)C1	342	0.000038019	1.766503543 Hartree
46	RY(10)C1	343	0.000013936	3.134091299 Hartree
47	RY(11)C1	344	0.000008026	2.701772488 Hartree
48	RY(12)C1	345	0.000000000	0.541433481 Hartree
49	RY(13)C1	346	0.000000000	2.812039922 Hartree
50	RY(14)C1	347	0.000000044	2.769668049 Hartree
51	RY(15)C1	348	0.000000322	5.140075496 Hartree
52	RY(16)C1	349	0.000000000	2.000041170 Hartree
53	RY(17)C1	350	0.000000000	1.244660098 Hartree
54	RY(18)C1	351	0.000000000	3.147925297 Hartree
55	RY(19)C1	352	0.000000003	1.530892633 Hartree
56	RY(20)C1	353	0.000000000	7.604385231 Hartree
57	RY(21)C1	354	0.000000062	8.416968035 Hartree
58	RY(22)C1	355	0.000000624	2.733122234 Hartree
59	RY(1)C2	356	0.006250412	1.372839080 Hartree
60	RY(2)C2	357	0.001501738	1.435095742 Hartree
61	RY(3)C2	358	0.001035725	0.397108585 Hartree
62	RY(4)C2	359	0.000572930	1.807236752 Hartree
63	RY(5)C2	360	0.000416492	2.509447429 Hartree
64	RY(6)C2	361	0.000347821	2.491246284 Hartree
65	RY(7)C2	362	0.000079154	2.361889998 Hartree
66	RY(8)C2	363	0.000038912	4.880085735 Hartree
67	RY(9)C2	364	0.000031809	1.886931626 Hartree
68	RY(10)C2	365	0.000014776	3.164925519 Hartree
69	RY(11)C2	366	0.000008092	2.777051639 Hartree
70	RY(12)C2	367	0.000000000	0.527303319 Hartree
71	RY(13)C2	368	0.000000000	2.826388463 Hartree
72	RY(14)C2	369	0.000000316	5.352705732 Hartree
73	RY(15)C2	370	0.000000062	8.261320225 Hartree
74	RY(16)C2	371	0.000000000	2.056110324 Hartree
75	RY(17)C2	372	0.000000000	1.924370568 Hartree
76	RY(18)C2	373	0.000000000	7.403887431 Hartree
77	RY(19)C2	374	0.000000000	2.404366352 Hartree
78	RY(20)C2	375	0.000000037	2.736934813 Hartree
79	RY(21)C2	376	0.000000002	1.623130174 Hartree
80	RY(22)C2	377	0.000000643	2.727033709 Hartree
81	RY(1)C3	378	0.006250412	1.372839079 Hartree
82	RY(2)C3	379	0.001501738	1.435095758 Hartree
83	RY(3)C3	380	0.001035725	0.397108585 Hartree
84	RY(4)C3	381	0.000572930	1.807236802 Hartree
85	RY(5)C3	382	0.000416492	2.509447429 Hartree
86	RY(6)C3	383	0.000347821	2.491246255 Hartree
87	RY(7)C3	384	0.000079154	2.361890002 Hartree
88	RY(8)C3	385	0.000038912	4.880085109 Hartree
89	RY(9)C3	386	0.000031809	1.886931852 Hartree
90	RY(10)C3	387	0.000014776	3.164925431 Hartree
91	RY(11)C3	388	0.000008092	2.777051586 Hartree
92	RY(12)C3	389	0.000000000	0.527303320 Hartree
93	RY(13)C3	390	0.000000000	2.826388461 Hartree
94	RY(14)C3	391	0.000000316	5.352933466 Hartree
95	RY(15)C3	392	0.000000061	8.260525618 Hartree
96	RY(16)C3	393	0.000000000	2.056110324 Hartree
97	RY(17)C3	394	0.000000000	1.924370569 Hartree
98	RY(18)C3	395	0.000000000	7.404298231 Hartree
99	RY(19)C3	396	0.000000000	2.404366352 Hartree
100	RY(20)C3	397	0.000000037	2.736838292 Hartree
101	RY(21)C3	398	0.000000002	1.623396372 Hartree
102	RY(22)C3	399	0.000000643	2.727020327 Hartree
103	RY(1)C4	400	0.006176435	1.387417448 Hartree
104	RY(2)C4	401	0.001450217	1.490680475 Hartree
105	RY(3)C4	402	0.001031862	0.401976945 Hartree
106	RY(4)C4	403	0.000568276	1.802237043 Hartree
107	RY(5)C4	404	0.000423040	2.530172236 Hartree
108	RY(6)C4	405	0.000332978	2.448311799 Hartree
109	RY(7)C4	406	0.000078905	2.191673164 Hartree
110	RY(8)C4	407	0.000038215	5.317436227 Hartree
111	RY(9)C4	408	0.000038019	1.766503550 Hartree
112	RY(10)C4	409	0.000013936	3.134091253 Hartree
113	RY(11)C4	410	0.000008026	2.701772496 Hartree
114	RY(12)C4	411	0.000000000	0.541433482 Hartree
115	RY(13)C4	412	0.000000000	2.812039921 Hartree
116	RY(14)C4	413	0.000000044	2.769668058 Hartree
117	RY(15)C4	414	0.000000322	5.139903619 Hartree
118	RY(16)C4	415	0.000000000	2.000041170 Hartree
119	RY(17)C4	416	0.000000000	1.244660098 Hartree
120	RY(18)C4	417	0.000000000	3.147925296 Hartree
121	RY(19)C4	418	0.000000003	1.530812168 Hartree
122	RY(20)C4	419	0.000000000	7.604970273 Hartree
123	RY(21)C4	420	0.000000062	8.416630404 Hartree
124	RY(22)C4	421	0.000000624	2.733126542 Hartree
125	RY(1)C5	422	0.006250412	1.372839079 Hartree
126	RY(2)C5	423	0.001501738	1.435095744 Hartree
127	RY(3)C5	424	0.001035727	0.398186991 Hartree
128	RY(4)C5	425	0.000572930	1.807236723 Hartree
129	RY(5)C5	426	0.000416485	2.508380489 Hartree
130	RY(6)C5	427	0.000347821	2.491246288 Hartree
131	RY(7)C5	428	0.000079154	2.361889978 Hartree
132	RY(8)C5	429	0.000038912	4.880085403 Hartree
133	RY(9)C5	430	0.000031809	1.886931677 Hartree
134	RY(10)C5	431	0.000014776	3.164925424 Hartree
135	RY(11)C5	432	0.000008092	2.777051679 Hartree
136	RY(12)C5	433	0.000000000	0.527153434 Hartree
137	RY(13)C5	434	0.000000000	2.826415400 Hartree
138	RY(14)C5	435	0.000000000	7.404562725 Hartree
139	RY(15)C5	436	0.000000062	8.260631329 Hartree
140	RY(16)C5	437	0.000000000	2.055793573 Hartree
141	RY(17)C5	438	0.000000000	1.924091823 Hartree
142	RY(18)C5	439	0.000000316	5.352771294 Hartree
143	RY(19)C5	440	0.000000000	2.405084794 Hartree
144	RY(20)C5	441	0.000000037	2.736902855 Hartree
145	RY(21)C5	442	0.000000002	1.623114374 Hartree
146	RY(22)C5	443	0.000000643	2.727029436 Hartree
147	RY(1)C6	444	0.006250412	1.372839081 Hartree
148	RY(2)C6	445	0.001501738	1.435095761 Hartree
149	RY(3)C6	446	0.001035727	0.398186991 Hartree
150	RY(4)C6	447	0.000572930	1.807236759 Hartree
151	RY(5)C6	448	0.000416485	2.508380489 Hartree
152	RY(6)C6	449	0.000347821	2.491246258 Hartree
153	RY(7)C6	450	0.000079154	2.361890026 Hartree
154	RY(8)C6	451	0.000038912	4.880085027 Hartree
155	RY(9)C6	452	0.000031809	1.886931664 Hartree
156	RY(10)C6	453	0.000014776	3.164925415 Hartree
157	RY(11)C6	454	0.000008092	2.777051686 Hartree
158	RY(12)C6	455	0.000000000	0.527153436 Hartree
159	RY(13)C6	456	0.000000000	2.826415398 Hartree
160	RY(14)C6	457	0.000000000	7.404943400 Hartree
161	RY(15)C6	458	0.000000062	8.260449888 Hartree
162	RY(16)C6	459	0.000000000	2.055793574 Hartree
163	RY(17)C6	460	0.000000000	1.924091823 Hartree
164	RY(18)C6	461	0.000000316	5.352648046 Hartree
165	RY(19)C6	462	0.000000000	2.405084794 Hartree
166	RY(20)C6	463	0.000000037	2.736999279 Hartree
167	RY(21)C6	464	0.000000002	1.622937548 Hartree
168	RY(22)C6	465	0.000000643	2.727035029 Hartree
169	RY(1)H7	466	0.000700461	1.268724926 Hartree
170	RY(2)H7	467	0.000131494	2.400132691 Hartree
171	RY(3)H7	468	0.000079966	2.309869893 Hartree
172	RY(4)H7	469	0.000077160	1.851300958 Hartree
173	RY(5)H7	470	0.000016175	2.182403644 Hartree
174	RY(1)H8	471	0.000700461	1.268724925 Hartree
175	RY(2)H8	472	0.000131494	2.400132691 Hartree
176	RY(3)H8	473	0.000079966	2.309869893 Hartree
177	RY(4)H8	474	0.000077160	1.851300958 Hartree
178	RY(5)H8	475	0.000016175	2.182403644 Hartree
179	RY(1)H9	476	0.000753429	1.255804686 Hartree
180	RY(2)H9	477	0.000132592	2.391010683 Hartree
181	RY(3)H9	478	0.000073329	1.837860008 Hartree
182	RY(4)H9	479	0.000068747	2.288460132 Hartree
183	RY(5)H9	480	0.000013998	2.144795602 Hartree
184	RY(1)H10	481	0.000700461	1.268724926 Hartree
185	RY(2)H10	482	0.000131494	2.400132692 Hartree
186	RY(3)H10	483	0.000079966	2.309869893 Hartree
187	RY(4)H10	484	0.000077160	1.851300958 Hartree
188	RY(5)H10	485	0.000016175	2.182403644 Hartree
189	RY(1)H11	486	0.000700461	1.268724926 Hartree
190	RY(2)H11	487	0.000131494	2.400132691 Hartree
191	RY(3)H11	488	0.000079966	2.309869893 Hartree
192	RY(4)H11	489	0.000077160	1.851300958 Hartree
193	RY(5)H11	490	0.000016175	2.182403644 Hartree
194	RY(1)H12	491	0.000753429	1.255804686 Hartree
195	RY(2)H12	492	0.000132592	2.391010683 Hartree
196	RY(3)H12	493	0.000073329	1.837860008 Hartree
197	RY(4)H12	494	0.000068747	2.288460132 Hartree
198	RY(5)H12	495	0.000013998	2.144795602 Hartree

Quote

ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905