WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₉H₁₁(1+)
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-349.300815902 Hartree
Dipole Moment	2.0879 Debye
Server	default (2753789)
CPU time	43.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.2546827	0.10856452900
b	1.1371040	0.03792970669
c	0.8517595	0.02841163869

Molecular Orbitals

Display Range		- / 157
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-10.47502 Hartree
2	A1	2	-10.40249 Hartree
3	B2	2	-10.38605 Hartree
4	A1	2	-10.38604 Hartree
5	A1	2	-10.38313 Hartree
6	B2	2	-10.37007 Hartree
7	A1	2	-10.37007 Hartree
8	B2	2	-10.36938 Hartree
9	A1	2	-10.36937 Hartree
10	A1	2	-1.03264 Hartree
11	A1	2	-0.98204 Hartree
12	B2	2	-0.91794 Hartree
13	A1	2	-0.91150 Hartree
14	B2	2	-0.88307 Hartree
15	A1	2	-0.79690 Hartree
16	B2	2	-0.77743 Hartree
17	A1	2	-0.72520 Hartree
18	A1	2	-0.68841 Hartree
19	B2	2	-0.63137 Hartree
20	A1	2	-0.62865 Hartree
21	B1	2	-0.62015 Hartree
22	A1	2	-0.61816 Hartree
23	B2	2	-0.60211 Hartree
24	A2	2	-0.57703 Hartree
25	B2	2	-0.57687 Hartree
26	A1	2	-0.55095 Hartree
27	B2	2	-0.55093 Hartree
28	B1	2	-0.53599 Hartree
29	A1	2	-0.52067 Hartree
30	B2	2	-0.51150 Hartree
31	B1	2	-0.44236 Hartree
32	A2	2	-0.42102 Hartree
33	B1	0	-0.29748 Hartree
34	A2	0	-0.17957 Hartree
35	B1	0	-0.15861 Hartree
36	A1	0	-0.07623 Hartree
37	A1	0	-0.04157 Hartree
38	B2	0	-0.03880 Hartree
39	A1	0	-0.02973 Hartree
40	B1	0	-0.02491 Hartree
41	B2	0	-0.01021 Hartree
42	A1	0	-0.00278 Hartree
43	B1	0	0.01372 Hartree
44	A2	0	0.02163 Hartree
45	B2	0	0.02407 Hartree
46	A1	0	0.02704 Hartree
47	A1	0	0.05283 Hartree
48	B2	0	0.06231 Hartree
49	A1	0	0.08770 Hartree
50	B2	0	0.11649 Hartree
51	B2	0	0.13234 Hartree
52	A1	0	0.15571 Hartree
53	B2	0	0.17760 Hartree
54	A1	0	0.20770 Hartree
55	B2	0	0.29899 Hartree
56	A1	0	0.32146 Hartree
57	B1	0	0.33117 Hartree
58	A1	0	0.35287 Hartree
59	A2	0	0.36474 Hartree
60	A1	0	0.36601 Hartree
61	B2	0	0.37746 Hartree
62	A1	0	0.37808 Hartree
63	B1	0	0.38340 Hartree
64	B2	0	0.40077 Hartree
65	A1	0	0.42369 Hartree
66	A1	0	0.44502 Hartree
67	B2	0	0.45052 Hartree
68	A2	0	0.45090 Hartree
69	A1	0	0.45945 Hartree
70	B1	0	0.46901 Hartree
71	B2	0	0.51287 Hartree
72	B1	0	0.52047 Hartree
73	A2	0	0.53145 Hartree
74	B1	0	0.54537 Hartree
75	B2	0	0.58353 Hartree
76	B1	0	0.60371 Hartree
77	A1	0	0.60926 Hartree
78	A1	0	0.66034 Hartree
79	B2	0	0.68105 Hartree
80	A1	0	0.68544 Hartree
81	B1	0	0.70486 Hartree
82	B2	0	0.71136 Hartree
83	A2	0	0.73903 Hartree
84	B2	0	0.75122 Hartree
85	A1	0	0.75188 Hartree
86	B2	0	0.76908 Hartree
87	A1	0	0.77052 Hartree
88	A1	0	0.79011 Hartree
89	A1	0	0.83199 Hartree
90	B2	0	0.83219 Hartree
91	A1	0	0.84820 Hartree
92	B2	0	0.85672 Hartree
93	A1	0	0.91306 Hartree
94	B2	0	0.93860 Hartree
95	B2	0	0.96784 Hartree
96	A1	0	1.00335 Hartree
97	A1	0	1.06227 Hartree
98	A2	0	1.07591 Hartree
99	B1	0	1.11924 Hartree
100	B2	0	1.15471 Hartree
101	A1	0	1.18605 Hartree
102	A2	0	1.23384 Hartree
103	B1	0	1.25961 Hartree
104	B2	0	1.26098 Hartree
105	A1	0	1.28251 Hartree
106	A2	0	1.29430 Hartree
107	B2	0	1.29805 Hartree
108	B1	0	1.30907 Hartree
109	A2	0	1.33057 Hartree
110	A1	0	1.50297 Hartree
111	A1	0	1.57974 Hartree
112	B1	0	1.59044 Hartree
113	B2	0	1.59071 Hartree
114	B2	0	1.63170 Hartree
115	A1	0	1.65869 Hartree
116	A1	0	1.70330 Hartree
117	B2	0	1.73261 Hartree
118	A1	0	1.74318 Hartree
119	B2	0	1.78736 Hartree
120	B1	0	1.82384 Hartree
121	A1	0	1.83771 Hartree
122	A2	0	1.85159 Hartree
123	A1	0	1.88122 Hartree
124	B2	0	1.91424 Hartree
125	A1	0	1.93296 Hartree
126	A2	0	1.94893 Hartree
127	B2	0	1.96534 Hartree
128	B1	0	2.01868 Hartree
129	B1	0	2.04575 Hartree
130	A2	0	2.08768 Hartree
131	B1	0	2.09873 Hartree
132	B2	0	2.11488 Hartree
133	A1	0	2.17333 Hartree
134	B1	0	2.18172 Hartree
135	A2	0	2.18933 Hartree
136	A1	0	2.22896 Hartree
137	A1	0	2.35749 Hartree
138	B2	0	2.36740 Hartree
139	B2	0	2.39051 Hartree
140	A2	0	2.42182 Hartree
141	A1	0	2.42810 Hartree
142	A1	0	2.51106 Hartree
143	B2	0	2.53762 Hartree
144	A1	0	2.56598 Hartree
145	B2	0	2.62380 Hartree
146	A1	0	2.68921 Hartree
147	B2	0	2.87770 Hartree
148	A1	0	3.14894 Hartree
149	A1	0	3.81914 Hartree
150	A1	0	3.89406 Hartree
151	B2	0	3.93269 Hartree
152	A1	0	3.97551 Hartree
153	B2	0	4.11036 Hartree
154	A1	0	4.11397 Hartree
155	B2	0	4.15134 Hartree
156	A1	0	4.25653 Hartree
157	A1	0	4.49661 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.73350
2	C	0.38665
3	C	-0.73350
4	H	0.25561
5	H	0.29799
6	H	0.29799
7	C	-0.14206
8	C	-0.13302
9	C	-0.21970
10	C	-0.11386
11	C	-0.21970
12	C	-0.13302
13	H	0.25496
14	H	0.27649
15	H	0.27565
16	H	0.27649
17	H	0.25496
18	H	0.25561
19	H	0.29799
20	H	0.29799

Natural Atomic Orbitals

Display Range		- / 157
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999308928	-10.237625543 Hartree
2	C1 Val(2S)	1.122839389	-0.455995038 Hartree
3	C1 Ryd(3S)	0.000289932	1.118978197 Hartree
4	C1 Ryd(4S)	0.000009250	4.055950009 Hartree
5	C1 Val(2p)	1.269924747	-0.276890044 Hartree
6	C1 Ryd(3p)	0.000155972	0.462596147 Hartree
7	C1 Val(2p)	1.107199962	-0.265173825 Hartree
8	C1 Ryd(3p)	0.001967708	0.418073371 Hartree
9	C1 Val(2p)	1.226471544	-0.272470467 Hartree
10	C1 Ryd(3p)	0.002240636	0.450161536 Hartree
11	C1 Ryd(3d)	0.000096129	1.576726343 Hartree
12	C1 Ryd(3d)	0.000907274	2.004725752 Hartree
13	C1 Ryd(3d)	0.000962693	2.062639411 Hartree
14	C1 Ryd(3d)	0.000988411	2.051542242 Hartree
15	C1 Ryd(3d)	0.000138746	1.721167364 Hartree
16	C2 Cor(1S)	1.999275768	-10.349649979 Hartree
17	C2 Val(2S)	1.008231294	-0.463583903 Hartree
18	C2 Ryd(3S)	0.000463989	0.879215343 Hartree
19	C2 Ryd(4S)	0.000006648	3.937487703 Hartree
20	C2 Val(2p)	0.530831221	-0.310135133 Hartree
21	C2 Ryd(3p)	0.001029102	0.469937564 Hartree
22	C2 Val(2p)	1.043305069	-0.267378641 Hartree
23	C2 Ryd(3p)	0.004466335	0.865566047 Hartree
24	C2 Val(2p)	1.020763674	-0.257122697 Hartree
25	C2 Ryd(3p)	0.001529914	0.625503333 Hartree
26	C2 Ryd(3d)	0.000402841	1.645986794 Hartree
27	C2 Ryd(3d)	0.000713834	1.633131715 Hartree
28	C2 Ryd(3d)	0.000931219	2.100128895 Hartree
29	C2 Ryd(3d)	0.000566946	1.978186897 Hartree
30	C2 Ryd(3d)	0.000829836	2.080180892 Hartree
31	C3 Cor(1S)	1.999308928	-10.237625543 Hartree
32	C3 Val(2S)	1.122839389	-0.455995038 Hartree
33	C3 Ryd(3S)	0.000289932	1.118978197 Hartree
34	C3 Ryd(4S)	0.000009250	4.055950009 Hartree
35	C3 Val(2p)	1.269924747	-0.276890044 Hartree
36	C3 Ryd(3p)	0.000155972	0.462596147 Hartree
37	C3 Val(2p)	1.107199962	-0.265173825 Hartree
38	C3 Ryd(3p)	0.001967708	0.418073371 Hartree
39	C3 Val(2p)	1.226471544	-0.272470467 Hartree
40	C3 Ryd(3p)	0.002240636	0.450161536 Hartree
41	C3 Ryd(3d)	0.000096129	1.576726343 Hartree
42	C3 Ryd(3d)	0.000907274	2.004725752 Hartree
43	C3 Ryd(3d)	0.000962693	2.062639411 Hartree
44	C3 Ryd(3d)	0.000988411	2.051542242 Hartree
45	C3 Ryd(3d)	0.000138746	1.721167364 Hartree
46	H4 Val(1S)	0.743819323	-0.068467337 Hartree
47	H4 Ryd(2S)	0.000570845	0.596624915 Hartree
48	H5 Val(1S)	0.701442092	-0.065900170 Hartree
49	H5 Ryd(2S)	0.000570627	0.485317977 Hartree
50	H6 Val(1S)	0.701442092	-0.065900170 Hartree
51	H6 Ryd(2S)	0.000570627	0.485317977 Hartree
52	C7 Cor(1S)	1.998954703	-10.258192879 Hartree
53	C7 Val(2S)	0.910528868	-0.358663243 Hartree
54	C7 Ryd(3S)	0.000450181	0.826594801 Hartree
55	C7 Ryd(4S)	0.000051468	4.042051832 Hartree
56	C7 Val(2p)	1.048417696	-0.295861793 Hartree
57	C7 Ryd(3p)	0.000180644	0.513914642 Hartree
58	C7 Val(2p)	1.109622695	-0.250763717 Hartree
59	C7 Ryd(3p)	0.005678238	0.926802509 Hartree
60	C7 Val(2p)	1.060814928	-0.255726845 Hartree
61	C7 Ryd(3p)	0.004574438	0.975260215 Hartree
62	C7 Ryd(3d)	0.000679186	1.724184476 Hartree
63	C7 Ryd(3d)	0.000170995	1.682509930 Hartree
64	C7 Ryd(3d)	0.000746477	2.278785713 Hartree
65	C7 Ryd(3d)	0.000462248	2.172854313 Hartree
66	C7 Ryd(3d)	0.000732218	2.145590655 Hartree
67	C8 Cor(1S)	1.999069989	-10.241791788 Hartree
68	C8 Val(2S)	0.974242456	-0.362364902 Hartree
69	C8 Ryd(3S)	0.000488975	0.992070451 Hartree
70	C8 Ryd(4S)	0.000038154	3.905066027 Hartree
71	C8 Val(2p)	0.898977440	-0.281440210 Hartree
72	C8 Ryd(3p)	0.000450510	0.461732635 Hartree
73	C8 Val(2p)	1.151842485	-0.225372983 Hartree
74	C8 Ryd(3p)	0.004452019	0.866844685 Hartree
75	C8 Val(2p)	1.096916512	-0.226226756 Hartree
76	C8 Ryd(3p)	0.003751796	0.702698231 Hartree
77	C8 Ryd(3d)	0.000301397	1.655000583 Hartree
78	C8 Ryd(3d)	0.000500159	1.704733265 Hartree
79	C8 Ryd(3d)	0.000917971	2.173771327 Hartree
80	C8 Ryd(3d)	0.000574208	2.111825325 Hartree
81	C8 Ryd(3d)	0.000499098	2.227325992 Hartree
82	C9 Cor(1S)	1.999167666	-10.232439548 Hartree
83	C9 Val(2S)	0.992457061	-0.364187392 Hartree
84	C9 Ryd(3S)	0.000605813	0.996595321 Hartree
85	C9 Ryd(4S)	0.000023575	3.887725328 Hartree
86	C9 Val(2p)	0.960068361	-0.270773400 Hartree
87	C9 Ryd(3p)	0.000380009	0.465742816 Hartree
88	C9 Val(2p)	1.175026832	-0.223590166 Hartree
89	C9 Ryd(3p)	0.005517194	0.849671974 Hartree
90	C9 Val(2p)	1.079020616	-0.210049452 Hartree
91	C9 Ryd(3p)	0.004713629	0.640054656 Hartree
92	C9 Ryd(3d)	0.000384360	1.651155738 Hartree
93	C9 Ryd(3d)	0.000348918	1.720775707 Hartree
94	C9 Ryd(3d)	0.000823775	2.173298121 Hartree
95	C9 Ryd(3d)	0.000583350	2.068778685 Hartree
96	C9 Ryd(3d)	0.000573915	2.206454100 Hartree
97	C10 Cor(1S)	1.999148028	-10.243390708 Hartree
98	C10 Val(2S)	1.002910216	-0.373835137 Hartree
99	C10 Ryd(3S)	0.000471439	0.981178074 Hartree
100	C10 Ryd(4S)	0.000029280	3.890249736 Hartree
101	C10 Val(2p)	0.840364787	-0.271065253 Hartree
102	C10 Ryd(3p)	0.000199053	0.462982816 Hartree
103	C10 Val(2p)	1.044549342	-0.207037369 Hartree
104	C10 Ryd(3p)	0.003952146	0.535386788 Hartree
105	C10 Val(2p)	1.213978590	-0.228709413 Hartree
106	C10 Ryd(3p)	0.005295824	0.947413122 Hartree
107	C10 Ryd(3d)	0.000514766	1.746211243 Hartree
108	C10 Ryd(3d)	0.000378639	1.609107148 Hartree
109	C10 Ryd(3d)	0.000681220	2.189514432 Hartree
110	C10 Ryd(3d)	0.000425242	2.181636823 Hartree
111	C10 Ryd(3d)	0.000963862	2.052318205 Hartree
112	C11 Cor(1S)	1.999167666	-10.232439548 Hartree
113	C11 Val(2S)	0.992457061	-0.364187392 Hartree
114	C11 Ryd(3S)	0.000605813	0.996595320 Hartree
115	C11 Ryd(4S)	0.000023575	3.887725328 Hartree
116	C11 Val(2p)	0.960068361	-0.270773400 Hartree
117	C11 Ryd(3p)	0.000380009	0.465742816 Hartree
118	C11 Val(2p)	1.175026832	-0.223590166 Hartree
119	C11 Ryd(3p)	0.005517194	0.849671974 Hartree
120	C11 Val(2p)	1.079020616	-0.210049452 Hartree
121	C11 Ryd(3p)	0.004713629	0.640054656 Hartree
122	C11 Ryd(3d)	0.000384360	1.651155738 Hartree
123	C11 Ryd(3d)	0.000348918	1.720775707 Hartree
124	C11 Ryd(3d)	0.000823775	2.173298121 Hartree
125	C11 Ryd(3d)	0.000583350	2.068778685 Hartree
126	C11 Ryd(3d)	0.000573915	2.206454100 Hartree
127	C12 Cor(1S)	1.999069989	-10.241791788 Hartree
128	C12 Val(2S)	0.974242456	-0.362364902 Hartree
129	C12 Ryd(3S)	0.000488975	0.992070451 Hartree
130	C12 Ryd(4S)	0.000038154	3.905066027 Hartree
131	C12 Val(2p)	0.898977440	-0.281440210 Hartree
132	C12 Ryd(3p)	0.000450510	0.461732635 Hartree
133	C12 Val(2p)	1.151842485	-0.225372983 Hartree
134	C12 Ryd(3p)	0.004452019	0.866844685 Hartree
135	C12 Val(2p)	1.096916512	-0.226226756 Hartree
136	C12 Ryd(3p)	0.003751796	0.702698231 Hartree
137	C12 Ryd(3d)	0.000301397	1.655000583 Hartree
138	C12 Ryd(3d)	0.000500159	1.704733265 Hartree
139	C12 Ryd(3d)	0.000917971	2.173771327 Hartree
140	C12 Ryd(3d)	0.000574208	2.111825325 Hartree
141	C12 Ryd(3d)	0.000499098	2.227325992 Hartree
142	H13 Val(1S)	0.744300950	-0.065160462 Hartree
143	H13 Ryd(2S)	0.000736755	0.505745982 Hartree
144	H14 Val(1S)	0.722922562	-0.038166826 Hartree
145	H14 Ryd(2S)	0.000589897	0.422209943 Hartree
146	H15 Val(1S)	0.723759640	-0.041873455 Hartree
147	H15 Ryd(2S)	0.000594588	0.419200080 Hartree
148	H16 Val(1S)	0.722922562	-0.038166826 Hartree
149	H16 Ryd(2S)	0.000589897	0.422209943 Hartree
150	H17 Val(1S)	0.744300950	-0.065160462 Hartree
151	H17 Ryd(2S)	0.000736755	0.505745982 Hartree
152	H18 Val(1S)	0.743819323	-0.068467337 Hartree
153	H18 Ryd(2S)	0.000570845	0.596624915 Hartree
154	H19 Val(1S)	0.701442092	-0.065900170 Hartree
155	H19 Ryd(2S)	0.000570627	0.485317977 Hartree
156	H20 Val(1S)	0.701442092	-0.065900170 Hartree
157	H20 Ryd(2S)	0.000570627	0.485317977 Hartree

Natural Hybrid Orbitals

Display Range		- / 157
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(24.59%)p3.06(75.35%)d0.00(0.06%)	0.963214942	-0.294524837 Hartree
2	BD(1)C2(C1) 2s(33.41%)p1.99(66.55%)d0.00(0.05%)	1.037559539	-0.336408673 Hartree
3	BD(1)C1(H18) 1s(25.49%)p2.92(74.45%)d0.00(0.06%)	1.250050686	-0.312637259 Hartree
4	BD(1)H18(C1) 18s(100.00%)	0.743819320	-0.068431895 Hartree
5	BD(1)C1(H19) 1s(24.94%)p3.01(75.00%)d0.00(0.06%)	1.258889596	-0.322966940 Hartree
6	BD(1)H19(C1) 19s(100.00%)	0.701441877	-0.065574021 Hartree
7	BD(1)C1(H20) 1s(24.94%)p3.01(75.00%)d0.00(0.06%)	1.258889596	-0.322966940 Hartree
8	BD(1)H20(C1) 20s(100.00%)	0.701441877	-0.065574021 Hartree
9	BD(1)C2(C3) 2s(33.41%)p1.99(66.55%)d0.00(0.05%)	1.037559539	-0.336408673 Hartree
10	BD(1)C3(C2) 3s(24.59%)p3.06(75.35%)d0.00(0.06%)	0.963214942	-0.294524837 Hartree
11	BD(1)C2(C7) 2s(33.15%)p2.02(66.80%)d0.00(0.05%)	0.998727919	-0.309443834 Hartree
12	BD(1)C7(C2) 7s(29.70%)p2.37(70.25%)d0.00(0.04%)	1.015022945	-0.312205770 Hartree
13	BD(1)C3(H4) 3s(25.49%)p2.92(74.45%)d0.00(0.06%)	1.250050686	-0.312637259 Hartree
14	BD(1)H4(C3) 4s(100.00%)	0.743819320	-0.068431895 Hartree
15	BD(1)C3(H5) 3s(24.94%)p3.01(75.00%)d0.00(0.06%)	1.258889596	-0.322966940 Hartree
16	BD(1)H5(C3) 5s(100.00%)	0.701441877	-0.065574021 Hartree
17	BD(1)C3(H6) 3s(24.94%)p3.01(75.00%)d0.00(0.06%)	1.258889596	-0.322966940 Hartree
18	BD(1)H6(C3) 6s(100.00%)	0.701441877	-0.065574021 Hartree
19	BD(1)C7(C8) 7s(35.13%)p1.85(64.83%)d0.00(0.04%)	1.033651991	-0.273650681 Hartree
20	BD(1)C8(C7) 8s(33.77%)p1.96(66.18%)d0.00(0.05%)	0.966080287	-0.232468872 Hartree
21	BD(1)C7(C12) 7s(35.13%)p1.85(64.83%)d0.00(0.04%)	1.033651991	-0.273650681 Hartree
22	BD(1)C12(C7) 12s(33.77%)p1.96(66.18%)d0.00(0.05%)	0.966080287	-0.232468872 Hartree
23	BD(2)C7(C12) 7s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.048284998	-0.295455497 Hartree
24	BD(2)C12(C7) 12s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.898987007	-0.279684539 Hartree
25	BD(1)C8(C9) 8s(35.26%)p1.83(64.70%)d0.00(0.04%)	1.012640907	-0.245851443 Hartree
26	BD(1)C9(C8) 9s(34.18%)p1.92(65.77%)d0.00(0.04%)	0.981655409	-0.230435378 Hartree
27	BD(2)C8(C9) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.899178987	-0.280916033 Hartree
28	BD(2)C9(C8) 9s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.960523834	-0.270856102 Hartree
29	BD(1)C8(H17) 8s(30.91%)p2.23(69.04%)d0.00(0.05%)	1.247980646	-0.320751856 Hartree
30	BD(1)H17(C8) 17s(100.00%)	0.744299392	-0.064400289 Hartree
31	BD(1)C9(C10) 9s(34.30%)p1.91(65.65%)d0.00(0.05%)	0.999262944	-0.238797404 Hartree
32	BD(1)C10(C9) 10s(34.42%)p1.90(65.54%)d0.00(0.04%)	0.998342628	-0.238362306 Hartree
33	BD(1)C9(H16) 9s(31.48%)p2.18(68.47%)d0.00(0.05%)	1.270105618	-0.310961087 Hartree
34	BD(1)H16(C9) 16s(100.00%)	0.722921007	-0.037376749 Hartree
35	BD(1)C10(C11) 10s(34.42%)p1.90(65.54%)d0.00(0.04%)	0.998342628	-0.238362306 Hartree
36	BD(1)C11(C10) 11s(34.30%)p1.91(65.65%)d0.00(0.05%)	0.999262944	-0.238797404 Hartree
37	BD(2)C10(C11) 10s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.840689938	-0.270697935 Hartree
38	BD(2)C11(C10) 11s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.960516431	-0.270915781 Hartree
39	BD(1)C10(H15) 10s(31.12%)p2.21(68.82%)d0.00(0.05%)	1.269148748	-0.315729051 Hartree
40	BD(1)H15(C10) 15s(100.00%)	0.723757901	-0.041038496 Hartree
41	BD(1)C11(C12) 11s(34.18%)p1.92(65.77%)d0.00(0.04%)	0.981655409	-0.230435378 Hartree
42	BD(1)C12(C11) 12s(35.26%)p1.83(64.70%)d0.00(0.04%)	1.012640907	-0.245851443 Hartree
43	BD(1)C11(H14) 11s(31.48%)p2.18(68.47%)d0.00(0.05%)	1.270105618	-0.310961087 Hartree
44	BD(1)H14(C11) 14s(100.00%)	0.722921007	-0.037376749 Hartree
45	BD(1)C12(H13) 12s(30.91%)p2.23(69.04%)d0.00(0.05%)	1.247980646	-0.320751856 Hartree
46	BD(1)H13(C12) 13s(100.00%)	0.744299392	-0.064400289 Hartree
47	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999308702	-10.237669363 Hartree
48	CR(1)C2 s(100.00%)	1.999275993	-10.349780889 Hartree
49	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999308702	-10.237669363 Hartree
50	CR(1)C7 s(100.00%)p0.00(0.00%)	1.998953221	-10.258607173 Hartree
51	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999071947	-10.242182097 Hartree
52	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999169934	-10.232761019 Hartree
53	CR(1)C10 s(100.00%)p0.00(0.00%)	1.999150310	-10.243757170 Hartree
54	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999169934	-10.232761019 Hartree
55	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999071947	-10.242182097 Hartree
56	LP*(1)C2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.531000870	-0.308804532 Hartree
57	RY*(1)C1 s(0.19%)p99.99(92.55%)d37.38(7.25%)	0.002380591	0.608333826 Hartree
58	RY*(2)C1 s(14.21%)p5.97(84.80%)d0.07(0.99%)	0.000438892	0.497519785 Hartree
59	RY*(3)C1 s(0.00%)p1.00(34.26%)d1.92(65.74%)	0.000209088	1.424398758 Hartree
60	RY*(4)C1 s(84.38%)p0.15(12.71%)d0.03(2.91%)	0.000051436	1.352708292 Hartree
61	RY*(5)C1 s(0.00%)p1.00(65.73%)d0.52(34.27%)	0.000029944	0.898440167 Hartree
62	RY*(6)C1 s(1.53%)p1.83(2.79%)d62.65(95.68%)	0.000014884	2.012620371 Hartree
63	RY*(7)C1 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000004063	1.717386523 Hartree
64	RY*(8)C1 s(96.86%)p0.02(2.07%)d0.01(1.07%)	0.000004307	3.696994064 Hartree
65	RY*(9)C1 s(0.35%)p6.32(2.20%)d99.99(97.45%)	0.000008858	1.989135425 Hartree
66	RY*(10)C1 s(2.50%)p1.20(3.01%)d37.73(94.48%)	0.000005733	1.707633582 Hartree
67	RY*(1)C2 s(0.00%)p1.00(95.13%)d0.05(4.87%)	0.004624975	0.964032528 Hartree
68	RY*(2)C2 s(9.09%)p8.78(79.82%)d1.22(11.09%)	0.001672603	0.841250938 Hartree
69	RY*(3)C2 s(0.00%)p1.00(61.31%)d0.63(38.69%)	0.001514531	0.920700944 Hartree
70	RY*(4)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000402841	1.645986794 Hartree
71	RY*(5)C2 s(32.04%)p0.04(1.30%)d2.08(66.66%)	0.000402378	1.658067039 Hartree
72	RY*(6)C2 s(57.04%)p0.33(18.71%)d0.43(24.26%)	0.000318530	1.035356909 Hartree
73	RY*(7)C2 s(0.00%)p1.00(4.92%)d19.32(95.08%)	0.000213617	2.000232695 Hartree
74	RY*(8)C2 s(0.00%)p1.00(38.70%)d1.58(61.30%)	0.000058756	1.181037734 Hartree
75	RY*(9)C2 s(1.93%)p0.10(0.19%)d50.68(97.88%)	0.000009268	2.033573702 Hartree
76	RY*(10)C2 s(99.94%)p0.00(0.04%)d0.00(0.02%)	0.000006332	3.928062148 Hartree
77	RY*(1)C3 s(0.19%)p99.99(92.55%)d37.38(7.25%)	0.002380591	0.608333826 Hartree
78	RY*(2)C3 s(14.21%)p5.97(84.80%)d0.07(0.99%)	0.000438892	0.497519785 Hartree
79	RY*(3)C3 s(0.00%)p1.00(34.26%)d1.92(65.74%)	0.000209088	1.424398758 Hartree
80	RY*(4)C3 s(84.38%)p0.15(12.71%)d0.03(2.91%)	0.000051436	1.352708291 Hartree
81	RY*(5)C3 s(0.00%)p1.00(65.73%)d0.52(34.27%)	0.000029944	0.898440167 Hartree
82	RY*(6)C3 s(1.53%)p1.83(2.79%)d62.65(95.68%)	0.000014884	2.012620370 Hartree
83	RY*(7)C3 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000004063	1.717386523 Hartree
84	RY*(8)C3 s(96.86%)p0.02(2.07%)d0.01(1.07%)	0.000004307	3.696994065 Hartree
85	RY*(9)C3 s(0.35%)p6.32(2.20%)d99.99(97.45%)	0.000008858	1.989135425 Hartree
86	RY*(10)C3 s(2.50%)p1.20(3.01%)d37.73(94.48%)	0.000005733	1.707633582 Hartree
87	RY*(1)H4 s(100.00%)	0.000570848	0.596589473 Hartree
88	RY*(1)H5 s(100.00%)	0.000570842	0.484991828 Hartree
89	RY*(1)H6 s(100.00%)	0.000570842	0.484991828 Hartree
90	RY*(1)C7 s(0.00%)p1.00(96.40%)d0.04(3.60%)	0.005773749	1.005634106 Hartree
91	RY*(2)C7 s(3.31%)p27.07(89.49%)d2.18(7.21%)	0.005007769	1.099534537 Hartree
92	RY*(3)C7 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000806029	1.721528321 Hartree
93	RY*(4)C7 s(0.00%)p1.00(51.69%)d0.93(48.31%)	0.000297203	1.078594271 Hartree
94	RY*(5)C7 s(95.18%)p0.03(2.65%)d0.02(2.17%)	0.000288617	0.822548986 Hartree
95	RY*(6)C7 s(0.00%)p1.00(3.64%)d26.44(96.36%)	0.000125776	2.194951849 Hartree
96	RY*(7)C7 s(4.31%)p1.67(7.22%)d20.52(88.47%)	0.000078782	2.122922037 Hartree
97	RY*(8)C7 s(72.09%)p0.01(0.68%)d0.38(27.23%)	0.000053808	3.552232736 Hartree
98	RY*(9)C7 s(0.00%)p1.00(48.13%)d1.08(51.87%)	0.000060292	1.120080161 Hartree
99	RY*(10)C7 s(25.15%)p0.00(0.00%)d2.98(74.84%)	0.000007811	2.564883408 Hartree
100	RY*(1)C8 s(0.03%)p99.99(92.49%)d99.99(7.49%)	0.004348323	1.097057927 Hartree
101	RY*(2)C8 s(0.54%)p99.99(96.98%)d4.59(2.48%)	0.002296844	0.652541622 Hartree
102	RY*(3)C8 s(0.00%)p1.00(38.06%)d1.63(61.94%)	0.000768093	1.251414575 Hartree
103	RY*(4)C8 s(0.00%)p1.00(51.41%)d0.95(48.59%)	0.000278710	1.037656767 Hartree
104	RY*(5)C8 s(96.37%)p0.01(0.81%)d0.03(2.82%)	0.000215560	0.897416594 Hartree
105	RY*(6)C8 s(1.72%)p1.44(2.47%)d55.84(95.82%)	0.000083205	2.195784881 Hartree
106	RY*(7)C8 s(38.47%)p0.10(4.01%)d1.50(57.52%)	0.000038406	2.680428778 Hartree
107	RY*(8)C8 s(33.71%)p0.10(3.20%)d1.87(63.08%)	0.000029172	2.820121147 Hartree
108	RY*(9)C8 s(29.22%)p0.00(0.13%)d2.42(70.65%)	0.000008368	2.621748930 Hartree
109	RY*(10)C8 s(0.00%)p1.00(10.57%)d8.46(89.43%)	0.000003716	1.531870964 Hartree
110	RY*(1)C9 s(0.39%)p99.99(93.01%)d16.71(6.60%)	0.005100337	1.083091085 Hartree
111	RY*(2)C9 s(0.16%)p99.99(98.37%)d8.99(1.47%)	0.002851089	0.560078119 Hartree
112	RY*(3)C9 s(0.00%)p1.00(3.73%)d25.82(96.27%)	0.000371368	1.706859463 Hartree
113	RY*(4)C9 s(0.00%)p1.00(85.04%)d0.18(14.96%)	0.000286400	0.613495604 Hartree
114	RY*(5)C9 s(94.36%)p0.00(0.10%)d0.06(5.54%)	0.000223330	0.984624011 Hartree
115	RY*(6)C9 s(2.64%)p0.60(1.59%)d36.23(95.77%)	0.000085611	2.135098394 Hartree
116	RY*(7)C9 s(46.27%)p0.02(0.80%)d1.14(52.93%)	0.000041080	3.090454480 Hartree
117	RY*(8)C9 s(5.66%)p1.09(6.15%)d15.58(88.19%)	0.000012139	1.955578642 Hartree
118	RY*(9)C9 s(0.00%)p1.00(11.28%)d7.87(88.72%)	0.000000046	1.517401896 Hartree
119	RY*(10)C9 s(50.54%)p0.00(0.08%)d0.98(49.37%)	0.000005936	2.996341782 Hartree
120	RY*(1)C10 s(0.41%)p99.99(91.64%)d19.40(7.95%)	0.004626199	1.101859724 Hartree
121	RY*(2)C10 s(0.00%)p1.00(98.45%)d0.02(1.55%)	0.002472405	0.556885813 Hartree
122	RY*(3)C10 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000619094	1.744966335 Hartree
123	RY*(4)C10 s(89.99%)p0.00(0.07%)d0.11(9.95%)	0.000164922	0.933761805 Hartree
124	RY*(5)C10 s(0.00%)p1.00(82.98%)d0.21(17.02%)	0.000148209	0.623505644 Hartree
125	RY*(6)C10 s(0.00%)p1.00(1.61%)d61.28(98.39%)	0.000100990	2.154764920 Hartree
126	RY*(7)C10 s(61.99%)p0.00(0.28%)d0.61(37.74%)	0.000041389	3.350470128 Hartree
127	RY*(8)C10 s(3.80%)p1.81(6.88%)d23.49(89.31%)	0.000011916	1.898895503 Hartree
128	RY*(9)C10 s(43.85%)p0.03(1.18%)d1.25(54.96%)	0.000003056	2.764297492 Hartree
129	RY*(10)C10 s(0.00%)p1.00(16.99%)d4.89(83.01%)	0.000000002	1.449461910 Hartree
130	RY*(1)C11 s(0.39%)p99.99(93.01%)d16.71(6.60%)	0.005100337	1.083091085 Hartree
131	RY*(2)C11 s(0.16%)p99.99(98.37%)d8.99(1.47%)	0.002851089	0.560078119 Hartree
132	RY*(3)C11 s(0.00%)p1.00(0.77%)d99.99(99.23%)	0.000379095	1.741625389 Hartree
133	RY*(4)C11 s(0.00%)p1.00(88.00%)d0.14(12.00%)	0.000286075	0.578808657 Hartree
134	RY*(5)C11 s(94.36%)p0.00(0.10%)d0.06(5.54%)	0.000223330	0.984624011 Hartree
135	RY*(6)C11 s(2.64%)p0.60(1.59%)d36.23(95.77%)	0.000085611	2.135098394 Hartree
136	RY*(7)C11 s(46.27%)p0.02(0.80%)d1.14(52.93%)	0.000041080	3.090454480 Hartree
137	RY*(8)C11 s(1.58%)p3.23(5.08%)d59.24(93.34%)	0.000012254	1.926566222 Hartree
138	RY*(9)C11 s(0.00%)p1.00(11.28%)d7.87(88.72%)	0.000000046	1.517382596 Hartree
139	RY*(10)C11 s(54.63%)p0.02(1.15%)d0.81(44.22%)	0.000005821	3.025354202 Hartree
140	RY*(1)C12 s(0.03%)p99.99(92.49%)d99.99(7.49%)	0.004348323	1.097057927 Hartree
141	RY*(2)C12 s(0.54%)p99.99(96.98%)d4.59(2.48%)	0.002296844	0.652541622 Hartree
142	RY*(3)C12 s(0.00%)p1.00(41.02%)d1.44(58.98%)	0.000977102	1.210581592 Hartree
143	RY*(4)C12 s(0.00%)p1.00(48.40%)d1.07(51.60%)	0.000261675	1.077856724 Hartree
144	RY*(5)C12 s(96.37%)p0.01(0.81%)d0.03(2.82%)	0.000215560	0.897416594 Hartree
145	RY*(6)C12 s(1.72%)p1.44(2.47%)d55.84(95.82%)	0.000083205	2.195784881 Hartree
146	RY*(7)C12 s(38.47%)p0.10(4.01%)d1.50(57.52%)	0.000038406	2.680428778 Hartree
147	RY*(8)C12 s(33.71%)p0.10(3.20%)d1.87(63.08%)	0.000029172	2.820121146 Hartree
148	RY*(9)C12 s(29.22%)p0.00(0.13%)d2.42(70.65%)	0.000008368	2.621748930 Hartree
149	RY*(10)C12 s(0.00%)p1.00(10.62%)d8.42(89.38%)	0.000003722	1.531272497 Hartree
150	RY*(1)H13 s(100.00%)	0.000738313	0.504985809 Hartree
151	RY*(1)H14 s(100.00%)	0.000591452	0.421419865 Hartree
152	RY*(1)H15 s(100.00%)	0.000596326	0.418365121 Hartree
153	RY*(1)H16 s(100.00%)	0.000591452	0.421419865 Hartree
154	RY*(1)H17 s(100.00%)	0.000738313	0.504985809 Hartree
155	RY*(1)H18 s(100.00%)	0.000570848	0.596589473 Hartree
156	RY*(1)H19 s(100.00%)	0.000570842	0.484991828 Hartree
157	RY*(1)H20 s(100.00%)	0.000570842	0.484991828 Hartree

Natural Bond Orbitals

Display Range		- / 157
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1941, 1942	1.990645915	-0.811457453 Hartree
2	BD(1)C1-H18	1943, 1944	1.986362125	-0.682518724 Hartree
3	BD(1)C1-H19	1945, 1946	1.955368696	-0.680047889 Hartree
4	BD(1)C1-H20	1947, 1948	1.955368696	-0.680047889 Hartree
5	BD(1)C2-C3	1949, 1950	1.990645915	-0.811457452 Hartree
6	BD(1)C2-C7	1951, 1952	1.982684411	-0.826258816 Hartree
7	BD(1)C3-H4	1953, 1954	1.986362125	-0.682518724 Hartree
8	BD(1)C3-H5	1955, 1956	1.955368696	-0.680047889 Hartree
9	BD(1)C3-H6	1957, 1958	1.955368696	-0.680047889 Hartree
10	BD(1)C7-C8	1959, 1960	1.979677119	-0.865972168 Hartree
11	BD(1)C7-C12	1961, 1962	1.979677119	-0.865972168 Hartree
12	BD(2)C7-C12	1963, 1964	1.517104116	-0.419359785 Hartree
13	BD(1)C8-C9	1965, 1966	1.981957528	-0.846880492 Hartree
14	BD(2)C8-C9	1967, 1968	1.637394793	-0.410427216 Hartree
15	BD(1)C8-H17	1969, 1970	1.979519629	-0.697337533 Hartree
16	BD(1)C9-C10	1971, 1972	1.984898271	-0.846785791 Hartree
17	BD(1)C9-H16	1973, 1974	1.983612256	-0.678218839 Hartree
18	BD(1)C10-C11	1975, 1976	1.984898271	-0.846785791 Hartree
19	BD(2)C10-C11	1977, 1978	1.530544279	-0.403452634 Hartree
20	BD(1)C10-H15	1979, 1980	1.983545239	-0.684893046 Hartree
21	BD(1)C11-C12	1981, 1982	1.981957528	-0.846880492 Hartree
22	BD(1)C11-H14	1983, 1984	1.983612256	-0.678218839 Hartree
23	BD(1)C12-H13	1985, 1986	1.979519629	-0.697337533 Hartree
24	CR(1)C1	1987	1.999308702	-10.237669363 Hartree
25	CR(1)C2	1988	1.999275993	-10.349780889 Hartree
26	CR(1)C3	1989	1.999308702	-10.237669363 Hartree
27	CR(1)C7	1990	1.998953221	-10.258607173 Hartree
28	CR(1)C8	1991	1.999071947	-10.242182097 Hartree
29	CR(1)C9	1992	1.999169934	-10.232761019 Hartree
30	CR(1)C10	1993	1.999150310	-10.243757170 Hartree
31	CR(1)C11	1994	1.999169934	-10.232761019 Hartree
32	CR(1)C12	1995	1.999071947	-10.242182097 Hartree
33	LP*(1)C2	1996	0.531000870	-0.308804532 Hartree
34	RY*(1)C1	1997	0.002380591	0.608333826 Hartree
35	RY*(2)C1	1998	0.000438892	0.497519785 Hartree
36	RY*(3)C1	1999	0.000209088	1.424398758 Hartree
37	RY*(4)C1	2000	0.000051436	1.352708292 Hartree
38	RY*(5)C1	2001	0.000029944	0.898440167 Hartree
39	RY*(6)C1	2002	0.000014884	2.012620371 Hartree
40	RY*(7)C1	2003	0.000004063	1.717386523 Hartree
41	RY*(8)C1	2004	0.000004307	3.696994064 Hartree
42	RY*(9)C1	2005	0.000008858	1.989135425 Hartree
43	RY*(10)C1	2006	0.000005733	1.707633582 Hartree
44	RY*(1)C2	2007	0.004624975	0.964032528 Hartree
45	RY*(2)C2	2008	0.001672603	0.841250938 Hartree
46	RY*(3)C2	2009	0.001514531	0.920700944 Hartree
47	RY*(4)C2	2010	0.000402841	1.645986794 Hartree
48	RY*(5)C2	2011	0.000402378	1.658067039 Hartree
49	RY*(6)C2	2012	0.000318530	1.035356909 Hartree
50	RY*(7)C2	2013	0.000213617	2.000232695 Hartree
51	RY*(8)C2	2014	0.000058756	1.181037734 Hartree
52	RY*(9)C2	2015	0.000009268	2.033573702 Hartree
53	RY*(10)C2	2016	0.000006332	3.928062148 Hartree
54	RY*(1)C3	2017	0.002380591	0.608333826 Hartree
55	RY*(2)C3	2018	0.000438892	0.497519785 Hartree
56	RY*(3)C3	2019	0.000209088	1.424398758 Hartree
57	RY*(4)C3	2020	0.000051436	1.352708291 Hartree
58	RY*(5)C3	2021	0.000029944	0.898440167 Hartree
59	RY*(6)C3	2022	0.000014884	2.012620370 Hartree
60	RY*(7)C3	2023	0.000004063	1.717386523 Hartree
61	RY*(8)C3	2024	0.000004307	3.696994065 Hartree
62	RY*(9)C3	2025	0.000008858	1.989135425 Hartree
63	RY*(10)C3	2026	0.000005733	1.707633582 Hartree
64	RY*(1)H4	2027	0.000570848	0.596589473 Hartree
65	RY*(1)H5	2028	0.000570842	0.484991828 Hartree
66	RY*(1)H6	2029	0.000570842	0.484991828 Hartree
67	RY*(1)C7	2030	0.005773749	1.005634106 Hartree
68	RY*(2)C7	2031	0.005007769	1.099534537 Hartree
69	RY*(3)C7	2032	0.000806029	1.721528321 Hartree
70	RY*(4)C7	2033	0.000297203	1.078594271 Hartree
71	RY*(5)C7	2034	0.000288617	0.822548986 Hartree
72	RY*(6)C7	2035	0.000125776	2.194951849 Hartree
73	RY*(7)C7	2036	0.000078782	2.122922037 Hartree
74	RY*(8)C7	2037	0.000053808	3.552232736 Hartree
75	RY*(9)C7	2038	0.000060292	1.120080161 Hartree
76	RY*(10)C7	2039	0.000007811	2.564883408 Hartree
77	RY*(1)C8	2040	0.004348323	1.097057927 Hartree
78	RY*(2)C8	2041	0.002296844	0.652541622 Hartree
79	RY*(3)C8	2042	0.000768093	1.251414575 Hartree
80	RY*(4)C8	2043	0.000278710	1.037656767 Hartree
81	RY*(5)C8	2044	0.000215560	0.897416594 Hartree
82	RY*(6)C8	2045	0.000083205	2.195784881 Hartree
83	RY*(7)C8	2046	0.000038406	2.680428778 Hartree
84	RY*(8)C8	2047	0.000029172	2.820121147 Hartree
85	RY*(9)C8	2048	0.000008368	2.621748930 Hartree
86	RY*(10)C8	2049	0.000003716	1.531870964 Hartree
87	RY*(1)C9	2050	0.005100337	1.083091085 Hartree
88	RY*(2)C9	2051	0.002851089	0.560078119 Hartree
89	RY*(3)C9	2052	0.000371368	1.706859463 Hartree
90	RY*(4)C9	2053	0.000286400	0.613495604 Hartree
91	RY*(5)C9	2054	0.000223330	0.984624011 Hartree
92	RY*(6)C9	2055	0.000085611	2.135098394 Hartree
93	RY*(7)C9	2056	0.000041080	3.090454480 Hartree
94	RY*(8)C9	2057	0.000012139	1.955578642 Hartree
95	RY*(9)C9	2058	0.000000046	1.517401896 Hartree
96	RY*(10)C9	2059	0.000005936	2.996341782 Hartree
97	RY*(1)C10	2060	0.004626199	1.101859724 Hartree
98	RY*(2)C10	2061	0.002472405	0.556885813 Hartree
99	RY*(3)C10	2062	0.000619094	1.744966335 Hartree
100	RY*(4)C10	2063	0.000164922	0.933761805 Hartree
101	RY*(5)C10	2064	0.000148209	0.623505644 Hartree
102	RY*(6)C10	2065	0.000100990	2.154764920 Hartree
103	RY*(7)C10	2066	0.000041389	3.350470128 Hartree
104	RY*(8)C10	2067	0.000011916	1.898895503 Hartree
105	RY*(9)C10	2068	0.000003056	2.764297492 Hartree
106	RY*(10)C10	2069	0.000000002	1.449461910 Hartree
107	RY*(1)C11	2070	0.005100337	1.083091085 Hartree
108	RY*(2)C11	2071	0.002851089	0.560078119 Hartree
109	RY*(3)C11	2072	0.000379095	1.741625389 Hartree
110	RY*(4)C11	2073	0.000286075	0.578808657 Hartree
111	RY*(5)C11	2074	0.000223330	0.984624011 Hartree
112	RY*(6)C11	2075	0.000085611	2.135098394 Hartree
113	RY*(7)C11	2076	0.000041080	3.090454480 Hartree
114	RY*(8)C11	2077	0.000012254	1.926566222 Hartree
115	RY*(9)C11	2078	0.000000046	1.517382596 Hartree
116	RY*(10)C11	2079	0.000005821	3.025354202 Hartree
117	RY*(1)C12	2080	0.004348323	1.097057927 Hartree
118	RY*(2)C12	2081	0.002296844	0.652541622 Hartree
119	RY*(3)C12	2082	0.000977102	1.210581592 Hartree
120	RY*(4)C12	2083	0.000261675	1.077856724 Hartree
121	RY*(5)C12	2084	0.000215560	0.897416594 Hartree
122	RY*(6)C12	2085	0.000083205	2.195784881 Hartree
123	RY*(7)C12	2086	0.000038406	2.680428778 Hartree
124	RY*(8)C12	2087	0.000029172	2.820121146 Hartree
125	RY*(9)C12	2088	0.000008368	2.621748930 Hartree
126	RY*(10)C12	2089	0.000003722	1.531272497 Hartree
127	RY*(1)H13	2090	0.000738313	0.504985809 Hartree
128	RY*(1)H14	2091	0.000591452	0.421419865 Hartree
129	RY*(1)H15	2092	0.000596326	0.418365121 Hartree
130	RY*(1)H16	2093	0.000591452	0.421419865 Hartree
131	RY*(1)H17	2094	0.000738313	0.504985809 Hartree
132	RY*(1)H18	2095	0.000570848	0.596589473 Hartree
133	RY*(1)H19	2096	0.000570842	0.484991828 Hartree
134	RY*(1)H20	2097	0.000570842	0.484991828 Hartree
135	BD*(1)C1-C2		0.010128565	0.180523943 Hartree
136	BD*(1)C1-H18		0.007507881	0.301449571 Hartree
137	BD*(1)C1-H19		0.004962777	0.291506927 Hartree
138	BD*(1)C1-H20		0.004962777	0.291506927 Hartree
139	BD*(1)C2-C3		0.010128565	0.180523943 Hartree
140	BD*(1)C2-C7		0.031066452	0.204609212 Hartree
141	BD*(1)C3-H4		0.007507881	0.301449571 Hartree
142	BD*(1)C3-H5		0.004962777	0.291506927 Hartree
143	BD*(1)C3-H6		0.004962777	0.291506927 Hartree
144	BD*(1)C7-C8		0.020055159	0.359852615 Hartree
145	BD*(1)C7-C12		0.020055159	0.359852615 Hartree
146	BD*(2)C7-C12		0.430167889	-0.155780250 Hartree
147	BD*(1)C8-C9		0.012338786	0.370593671 Hartree
148	BD*(2)C8-C9		0.222308029	-0.141344919 Hartree
149	BD*(1)C8-H17		0.012760407	0.312185387 Hartree
150	BD*(1)C9-C10		0.012707300	0.369626081 Hartree
151	BD*(1)C9-H16		0.009414369	0.329881003 Hartree
152	BD*(1)C10-C11		0.012707300	0.369626081 Hartree
153	BD*(2)C10-C11		0.270662090	-0.138161081 Hartree
154	BD*(1)C10-H15		0.009361410	0.328125499 Hartree
155	BD*(1)C11-C12		0.012338786	0.370593671 Hartree
156	BD*(1)C11-H14		0.009414369	0.329881003 Hartree
157	BD*(1)C12-H13		0.012760407	0.312185387 Hartree

Quote

ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH

WebMO Job Summary

609257: C9H11(+1), Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote