WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₈H₈O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-384.895990917 Hartree
Dipole Moment	2.9968 Debye
Server	batch (301841)
CPU time	38.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.6806827	0.12277435945
b	1.2105322	0.04037900780
c	0.9161293	0.03055878410

Partial Charges

Atom	Symbol	Charge
1	C	-0.543375
2	C	0.407865
3	C	0.076559
4	C	-0.182367
5	C	-0.132182
6	C	-0.120043
7	C	-0.130783
8	C	-0.158644
9	H	0.164966
10	H	0.138506
11	H	0.137783
12	H	0.135916
13	H	0.134814
14	O	-0.452178
15	H	0.181751
16	H	0.170706
17	H	0.170706

Molecular Orbitals

Display Range		- / 151
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.13401 Hartree
2	-	2	-10.27536 Hartree
3	-	2	-10.20451 Hartree
4	-	2	-10.20358 Hartree
5	-	2	-10.20129 Hartree
6	-	2	-10.20062 Hartree
7	-	2	-10.19854 Hartree
8	-	2	-10.19661 Hartree
9	-	2	-10.18930 Hartree
10	-	2	-1.03343 Hartree
11	-	2	-0.86250 Hartree
12	-	2	-0.77333 Hartree
13	-	2	-0.75390 Hartree
14	-	2	-0.73064 Hartree
15	-	2	-0.63030 Hartree
16	-	2	-0.61068 Hartree
17	-	2	-0.55346 Hartree
18	-	2	-0.51269 Hartree
19	-	2	-0.46679 Hartree
20	-	2	-0.45866 Hartree
21	-	2	-0.44933 Hartree
22	-	2	-0.44244 Hartree
23	-	2	-0.42938 Hartree
24	-	2	-0.41230 Hartree
25	-	2	-0.39240 Hartree
26	-	2	-0.37922 Hartree
27	-	2	-0.36073 Hartree
28	-	2	-0.35080 Hartree
29	-	2	-0.34879 Hartree
30	-	2	-0.26110 Hartree
31	-	2	-0.25754 Hartree
32	-	2	-0.24708 Hartree
33	-	0	-0.05416 Hartree
34	-	0	-0.00858 Hartree
35	-	0	0.04081 Hartree
36	-	0	0.08534 Hartree
37	-	0	0.11207 Hartree
38	-	0	0.14223 Hartree
39	-	0	0.15319 Hartree
40	-	0	0.15849 Hartree
41	-	0	0.16029 Hartree
42	-	0	0.17881 Hartree
43	-	0	0.18486 Hartree
44	-	0	0.19364 Hartree
45	-	0	0.22180 Hartree
46	-	0	0.26775 Hartree
47	-	0	0.28967 Hartree
48	-	0	0.30045 Hartree
49	-	0	0.31842 Hartree
50	-	0	0.34906 Hartree
51	-	0	0.36723 Hartree
52	-	0	0.47880 Hartree
53	-	0	0.50888 Hartree
54	-	0	0.52036 Hartree
55	-	0	0.53117 Hartree
56	-	0	0.53960 Hartree
57	-	0	0.55453 Hartree
58	-	0	0.56540 Hartree
59	-	0	0.58392 Hartree
60	-	0	0.58400 Hartree
61	-	0	0.59837 Hartree
62	-	0	0.59972 Hartree
63	-	0	0.60779 Hartree
64	-	0	0.61410 Hartree
65	-	0	0.64671 Hartree
66	-	0	0.66639 Hartree
67	-	0	0.67221 Hartree
68	-	0	0.69747 Hartree
69	-	0	0.72838 Hartree
70	-	0	0.74502 Hartree
71	-	0	0.77014 Hartree
72	-	0	0.81912 Hartree
73	-	0	0.82284 Hartree
74	-	0	0.82824 Hartree
75	-	0	0.84380 Hartree
76	-	0	0.85948 Hartree
77	-	0	0.87028 Hartree
78	-	0	0.89565 Hartree
79	-	0	0.90646 Hartree
80	-	0	0.92950 Hartree
81	-	0	0.93955 Hartree
82	-	0	0.96150 Hartree
83	-	0	0.98578 Hartree
84	-	0	1.02722 Hartree
85	-	0	1.02826 Hartree
86	-	0	1.05900 Hartree
87	-	0	1.08580 Hartree
88	-	0	1.13101 Hartree
89	-	0	1.15889 Hartree
90	-	0	1.18216 Hartree
91	-	0	1.24532 Hartree
92	-	0	1.28292 Hartree
93	-	0	1.31166 Hartree
94	-	0	1.32313 Hartree
95	-	0	1.42284 Hartree
96	-	0	1.42414 Hartree
97	-	0	1.42696 Hartree
98	-	0	1.44789 Hartree
99	-	0	1.45991 Hartree
100	-	0	1.47916 Hartree
101	-	0	1.48322 Hartree
102	-	0	1.50281 Hartree
103	-	0	1.66852 Hartree
104	-	0	1.68402 Hartree
105	-	0	1.75843 Hartree
106	-	0	1.76382 Hartree
107	-	0	1.80050 Hartree
108	-	0	1.83013 Hartree
109	-	0	1.86020 Hartree
110	-	0	1.88599 Hartree
111	-	0	1.90387 Hartree
112	-	0	1.93562 Hartree
113	-	0	1.97235 Hartree
114	-	0	1.99222 Hartree
115	-	0	2.02733 Hartree
116	-	0	2.04793 Hartree
117	-	0	2.06186 Hartree
118	-	0	2.13660 Hartree
119	-	0	2.13843 Hartree
120	-	0	2.14878 Hartree
121	-	0	2.17773 Hartree
122	-	0	2.24119 Hartree
123	-	0	2.26918 Hartree
124	-	0	2.27659 Hartree
125	-	0	2.28564 Hartree
126	-	0	2.30018 Hartree
127	-	0	2.38914 Hartree
128	-	0	2.43312 Hartree
129	-	0	2.50817 Hartree
130	-	0	2.58728 Hartree
131	-	0	2.58821 Hartree
132	-	0	2.59831 Hartree
133	-	0	2.64779 Hartree
134	-	0	2.66673 Hartree
135	-	0	2.74368 Hartree
136	-	0	2.74554 Hartree
137	-	0	2.76962 Hartree
138	-	0	2.86460 Hartree
139	-	0	2.97433 Hartree
140	-	0	2.97947 Hartree
141	-	0	3.14761 Hartree
142	-	0	3.41314 Hartree
143	-	0	3.96488 Hartree
144	-	0	4.07582 Hartree
145	-	0	4.10318 Hartree
146	-	0	4.12625 Hartree
147	-	0	4.22120 Hartree
148	-	0	4.31084 Hartree
149	-	0	4.33707 Hartree
150	-	0	4.49416 Hartree
151	-	0	4.70704 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.76797
2	C	0.56964
3	C	-0.15642
4	C	-0.20465
5	C	-0.23670
6	C	-0.21138
7	C	-0.23547
8	C	-0.18024
9	H	0.25818
10	H	0.24065
11	H	0.23910
12	H	0.23952
13	H	0.23646
14	O	-0.54673
15	H	0.25994
16	H	0.24804
17	H	0.24804

Natural Atomic Orbitals

Display Range		- / 151
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999374144	-10.060718677 Hartree
2	C1 Val(2S)	1.131126356	-0.279057070 Hartree
3	C1 Ryd(3S)	0.000313356	1.296510047 Hartree
4	C1 Ryd(4S)	0.000010212	4.225613136 Hartree
5	C1 Val(2p)	1.132167308	-0.095551811 Hartree
6	C1 Ryd(3p)	0.001271075	0.528888034 Hartree
7	C1 Val(2p)	1.255212556	-0.099535366 Hartree
8	C1 Ryd(3p)	0.002118593	0.743658210 Hartree
9	C1 Val(2p)	1.243139864	-0.100143911 Hartree
10	C1 Ryd(3p)	0.000111746	0.626477466 Hartree
11	C1 Ryd(3d)	0.000537947	2.090310585 Hartree
12	C1 Ryd(3d)	0.000687098	2.061299495 Hartree
13	C1 Ryd(3d)	0.000459439	1.873799775 Hartree
14	C1 Ryd(3d)	0.000805625	2.262609453 Hartree
15	C1 Ryd(3d)	0.000630195	2.131956364 Hartree
16	C2 Cor(1S)	1.999301802	-10.147464060 Hartree
17	C2 Val(2S)	0.846265754	-0.165956549 Hartree
18	C2 Ryd(3S)	0.004471571	1.307605509 Hartree
19	C2 Ryd(4S)	0.000190795	3.626897694 Hartree
20	C2 Val(2p)	0.885882341	-0.018487835 Hartree
21	C2 Ryd(3p)	0.013137114	0.967765714 Hartree
22	C2 Val(2p)	0.918414692	-0.013551943 Hartree
23	C2 Ryd(3p)	0.009897128	0.745686065 Hartree
24	C2 Val(2p)	0.745163335	-0.109482950 Hartree
25	C2 Ryd(3p)	0.001332891	0.623199247 Hartree
26	C2 Ryd(3d)	0.001318486	2.517915963 Hartree
27	C2 Ryd(3d)	0.001029762	2.089487102 Hartree
28	C2 Ryd(3d)	0.000869628	2.025310258 Hartree
29	C2 Ryd(3d)	0.002829270	2.575881171 Hartree
30	C2 Ryd(3d)	0.000253888	2.337423478 Hartree
31	C3 Cor(1S)	1.998942309	-10.050912326 Hartree
32	C3 Val(2S)	0.910074674	-0.152084877 Hartree
33	C3 Ryd(3S)	0.001147185	1.032152563 Hartree
34	C3 Ryd(4S)	0.000056709	4.196884045 Hartree
35	C3 Val(2p)	1.101475783	-0.055418577 Hartree
36	C3 Ryd(3p)	0.005635995	1.100291077 Hartree
37	C3 Val(2p)	1.094882449	-0.065278303 Hartree
38	C3 Ryd(3p)	0.005122424	1.235996881 Hartree
39	C3 Val(2p)	1.035950096	-0.107697143 Hartree
40	C3 Ryd(3p)	0.000489883	0.699330447 Hartree
41	C3 Ryd(3d)	0.000701967	2.488066798 Hartree
42	C3 Ryd(3d)	0.000534472	1.921327378 Hartree
43	C3 Ryd(3d)	0.000325373	1.899886996 Hartree
44	C3 Ryd(3d)	0.000754405	2.474908585 Hartree
45	C3 Ryd(3d)	0.000330303	2.340678514 Hartree
46	C4 Cor(1S)	1.999058920	-10.054454297 Hartree
47	C4 Val(2S)	0.952788642	-0.171062324 Hartree
48	C4 Ryd(3S)	0.000537414	1.270638155 Hartree
49	C4 Ryd(4S)	0.000045742	3.953667290 Hartree
50	C4 Val(2p)	1.182725458	-0.060389623 Hartree
51	C4 Ryd(3p)	0.004807691	1.090305992 Hartree
52	C4 Val(2p)	1.081321249	-0.048077231 Hartree
53	C4 Ryd(3p)	0.003339590	0.829167466 Hartree
54	C4 Val(2p)	0.976753359	-0.113215514 Hartree
55	C4 Ryd(3p)	0.000495353	0.619842711 Hartree
56	C4 Ryd(3d)	0.000741739	2.393870729 Hartree
57	C4 Ryd(3d)	0.000301895	1.816147061 Hartree
58	C4 Ryd(3d)	0.000532073	1.920026904 Hartree
59	C4 Ryd(3d)	0.000774760	2.424523085 Hartree
60	C4 Ryd(3d)	0.000425556	2.301482949 Hartree
61	C5 Cor(1S)	1.999101624	-10.053606258 Hartree
62	C5 Val(2S)	0.961636847	-0.177518743 Hartree
63	C5 Ryd(3S)	0.000656816	1.235657932 Hartree
64	C5 Ryd(4S)	0.000033981	3.965173936 Hartree
65	C5 Val(2p)	1.141323330	-0.055203638 Hartree
66	C5 Ryd(3p)	0.005170474	0.935672564 Hartree
67	C5 Val(2p)	1.119399476	-0.050076622 Hartree
68	C5 Ryd(3p)	0.004875192	0.872928957 Hartree
69	C5 Val(2p)	1.001141328	-0.110597925 Hartree
70	C5 Ryd(3p)	0.000616536	0.613902675 Hartree
71	C5 Ryd(3d)	0.000876073	2.364709739 Hartree
72	C5 Ryd(3d)	0.000398899	1.853382808 Hartree
73	C5 Ryd(3d)	0.000414145	1.874330123 Hartree
74	C5 Ryd(3d)	0.000630923	2.387470428 Hartree
75	C5 Ryd(3d)	0.000426207	2.276863771 Hartree
76	C6 Cor(1S)	1.999100143	-10.056759879 Hartree
77	C6 Val(2S)	0.967013954	-0.181456134 Hartree
78	C6 Ryd(3S)	0.000534757	1.232489130 Hartree
79	C6 Ryd(4S)	0.000034203	3.960812876 Hartree
80	C6 Val(2p)	1.068042546	-0.043332040 Hartree
81	C6 Ryd(3p)	0.004348252	0.701444982 Hartree
82	C6 Val(2p)	1.193544215	-0.061815728 Hartree
83	C6 Ryd(3p)	0.005164716	1.100598568 Hartree
84	C6 Val(2p)	0.970224081	-0.110244150 Hartree
85	C6 Ryd(3p)	0.000563428	0.614357497 Hartree
86	C6 Ryd(3d)	0.000660246	2.380335300 Hartree
87	C6 Ryd(3d)	0.000524246	1.929590833 Hartree
88	C6 Ryd(3d)	0.000331132	1.792440054 Hartree
89	C6 Ryd(3d)	0.000870410	2.365269969 Hartree
90	C6 Ryd(3d)	0.000427799	2.266521251 Hartree
91	C7 Cor(1S)	1.999097659	-10.051560296 Hartree
92	C7 Val(2S)	0.963485723	-0.175424251 Hartree
93	C7 Ryd(3S)	0.000596359	1.251839722 Hartree
94	C7 Ryd(4S)	0.000038399	3.954722060 Hartree
95	C7 Val(2p)	1.185452815	-0.058447992 Hartree
96	C7 Ryd(3p)	0.005106265	1.083804568 Hartree
97	C7 Val(2p)	1.077665457	-0.041382008 Hartree
98	C7 Ryd(3p)	0.004578457	0.732628440 Hartree
99	C7 Val(2p)	0.996130332	-0.108197132 Hartree
100	C7 Ryd(3p)	0.000537122	0.616795564 Hartree
101	C7 Ryd(3d)	0.000735041	2.380249497 Hartree
102	C7 Ryd(3d)	0.000352605	1.805369305 Hartree
103	C7 Ryd(3d)	0.000479566	1.926852063 Hartree
104	C7 Ryd(3d)	0.000785276	2.377670833 Hartree
105	C7 Ryd(3d)	0.000424103	2.280671352 Hartree
106	C8 Cor(1S)	1.999061623	-10.046347235 Hartree
107	C8 Val(2S)	0.958121538	-0.164246834 Hartree
108	C8 Ryd(3S)	0.000686979	1.186746490 Hartree
109	C8 Ryd(4S)	0.000052345	4.052994056 Hartree
110	C8 Val(2p)	1.139615344	-0.045579487 Hartree
111	C8 Ryd(3p)	0.004997448	0.924388871 Hartree
112	C8 Val(2p)	1.128909835	-0.044920108 Hartree
113	C8 Ryd(3p)	0.005587084	0.985574995 Hartree
114	C8 Val(2p)	0.940059602	-0.103168504 Hartree
115	C8 Ryd(3p)	0.000393700	0.623877862 Hartree
116	C8 Ryd(3d)	0.000867294	2.400335408 Hartree
117	C8 Ryd(3d)	0.000372742	1.873652300 Hartree
118	C8 Ryd(3d)	0.000467741	1.877716454 Hartree
119	C8 Ryd(3d)	0.000632521	2.428684506 Hartree
120	C8 Ryd(3d)	0.000416400	2.304299778 Hartree
121	H9 Val(1S)	0.739852356	0.111666507 Hartree
122	H9 Ryd(2S)	0.001968247	0.599215726 Hartree
123	H10 Val(1S)	0.758513109	0.092232836 Hartree
124	H10 Ryd(2S)	0.000834595	0.560621383 Hartree
125	H11 Val(1S)	0.760087984	0.087835757 Hartree
126	H11 Ryd(2S)	0.000812737	0.557344247 Hartree
127	H12 Val(1S)	0.759642188	0.088071905 Hartree
128	H12 Ryd(2S)	0.000837809	0.556981364 Hartree
129	H13 Val(1S)	0.762593206	0.082171658 Hartree
130	H13 Ryd(2S)	0.000945535	0.621374430 Hartree
131	O14 Cor(1S)	1.999800066	-18.865006236 Hartree
132	O14 Val(2S)	1.695717130	-0.883144765 Hartree
133	O14 Ryd(3S)	0.000393512	1.906403203 Hartree
134	O14 Ryd(4S)	0.000062490	3.525261193 Hartree
135	O14 Val(2p)	1.715336382	-0.277849595 Hartree
136	O14 Ryd(3p)	0.001363851	1.238792989 Hartree
137	O14 Val(2p)	1.767791635	-0.269343154 Hartree
138	O14 Ryd(3p)	0.001719902	1.242581382 Hartree
139	O14 Val(2p)	1.350196076	-0.233315261 Hartree
140	O14 Ryd(3p)	0.000444807	1.021022262 Hartree
141	O14 Ryd(3d)	0.004277587	2.364580588 Hartree
142	O14 Ryd(3d)	0.002568677	1.845028286 Hartree
143	O14 Ryd(3d)	0.001807021	1.836911111 Hartree
144	O14 Ryd(3d)	0.003997143	2.055539837 Hartree
145	O14 Ryd(3d)	0.001258344	2.048764073 Hartree
146	H15 Val(1S)	0.738412602	0.096729727 Hartree
147	H15 Ryd(2S)	0.001648645	0.641018931 Hartree
148	H16 Val(1S)	0.751147485	0.067660736 Hartree
149	H16 Ryd(2S)	0.000815301	0.661540538 Hartree
150	H17 Val(1S)	0.751147485	0.067660736 Hartree
151	H17 Ryd(2S)	0.000815301	0.661540538 Hartree

Natural Hybrid Orbitals

Display Range		- / 151
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.91%)p2.71(73.04%)d0.00(0.05%)	1.048528260	-0.125570131 Hartree
2	BD(1)C2(C1) 2s(34.57%)p1.89(65.38%)d0.00(0.05%)	0.995110085	-0.116215651 Hartree
3	BD(1)C1(H15) 1s(25.08%)p2.99(74.87%)d0.00(0.05%)	1.255287607	-0.140821698 Hartree
4	BD(1)H15(C1) 15s(100.00%)	0.738411335	0.097500249 Hartree
5	BD(1)C1(H16) 1s(23.99%)p3.17(75.95%)d0.00(0.06%)	1.230824407	-0.146383601 Hartree
6	BD(1)H16(C1) 16s(100.00%)	0.751147106	0.068074234 Hartree
7	BD(1)C1(H17) 1s(23.99%)p3.17(75.95%)d0.00(0.06%)	1.230824407	-0.146383601 Hartree
8	BD(1)H17(C1) 17s(100.00%)	0.751147106	0.068074234 Hartree
9	BD(1)C2(C3) 2s(35.10%)p1.85(64.85%)d0.00(0.06%)	0.976154614	-0.089150300 Hartree
10	BD(1)C3(C2) 3s(30.93%)p2.23(69.04%)d0.00(0.04%)	1.071929287	-0.123087858 Hartree
11	BD(1)C2(O14) 2s(30.22%)p2.30(69.66%)d0.00(0.12%)	0.686235958	0.032913013 Hartree
12	BD(1)O14(C2) 14s(42.80%)p1.33(56.86%)d0.01(0.34%)	1.319878610	-0.499840736 Hartree
13	BD(2)C2(O14) 2s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.745822446	-0.107633286 Hartree
14	BD(2)O14(C2) 14s(0.00%)p1.00(99.68%)d0.00(0.32%)	1.354659545	-0.234150258 Hartree
15	BD(1)C3(C4) 3s(34.83%)p1.87(65.14%)d0.00(0.03%)	1.015115000	-0.070824826 Hartree
16	BD(1)C4(C3) 4s(34.92%)p1.86(65.03%)d0.00(0.04%)	0.984407491	-0.053158660 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.035903663	-0.107185732 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.976939801	-0.112786396 Hartree
19	BD(1)C3(C8) 3s(34.23%)p1.92(65.74%)d0.00(0.03%)	1.021151402	-0.070438608 Hartree
20	BD(1)C8(C3) 8s(34.23%)p1.92(65.73%)d0.00(0.04%)	0.975083629	-0.044372069 Hartree
21	BD(1)C4(C5) 4s(35.61%)p1.81(64.35%)d0.00(0.04%)	1.003732743	-0.062316221 Hartree
22	BD(1)C5(C4) 5s(35.11%)p1.85(64.85%)d0.00(0.04%)	0.991649396	-0.056586646 Hartree
23	BD(1)C4(H13) 4s(29.42%)p2.40(70.52%)d0.00(0.05%)	1.232005727	-0.147564504 Hartree
24	BD(1)H13(C4) 13s(100.00%)	0.762591957	0.082867215 Hartree
25	BD(1)C5(C6) 5s(35.13%)p1.85(64.83%)d0.00(0.04%)	0.999493640	-0.061842516 Hartree
26	BD(1)C6(C5) 6s(35.18%)p1.84(64.78%)d0.00(0.04%)	0.997430086	-0.060631534 Hartree
27	BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.001570077	-0.111234028 Hartree
28	BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.970620119	-0.110681105 Hartree
29	BD(1)C5(H12) 5s(29.73%)p2.36(70.22%)d0.00(0.05%)	1.235492114	-0.145522429 Hartree
30	BD(1)H12(C5) 12s(100.00%)	0.759640690	0.088825326 Hartree
31	BD(1)C6(C7) 6s(35.18%)p1.84(64.78%)d0.00(0.04%)	1.000197750	-0.061672783 Hartree
32	BD(1)C7(C6) 7s(34.92%)p1.86(65.04%)d0.00(0.04%)	0.997322888	-0.060200790 Hartree
33	BD(1)C6(H11) 6s(29.61%)p2.38(70.34%)d0.00(0.05%)	1.235161602	-0.145878378 Hartree
34	BD(1)H11(C6) 11s(100.00%)	0.760086523	0.088580248 Hartree
35	BD(1)C7(C8) 7s(35.30%)p1.83(64.66%)d0.00(0.04%)	0.996562174	-0.053434800 Hartree
36	BD(1)C8(C7) 8s(35.58%)p1.81(64.38%)d0.00(0.04%)	0.998601072	-0.053499681 Hartree
37	BD(2)C7(C8) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.996584239	-0.108846338 Hartree
38	BD(2)C8(C7) 8s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.940299292	-0.102630394 Hartree
39	BD(1)C7(H10) 7s(29.74%)p2.36(70.21%)d0.00(0.05%)	1.236912349	-0.143034920 Hartree
40	BD(1)H10(C7) 10s(100.00%)	0.758511375	0.093044544 Hartree
41	BD(1)C8(H9) 8s(30.15%)p2.31(69.80%)d0.00(0.05%)	1.256435650	-0.140266999 Hartree
42	BD(1)H9(C8) 9s(100.00%)	0.739840206	0.113859471 Hartree
43	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999373567	-10.060709562 Hartree
44	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999303258	-10.147568015 Hartree
45	CR(1)C3 s(100.00%)	1.998941310	-10.051387829 Hartree
46	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999062097	-10.054826192 Hartree
47	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999104883	-10.053962664 Hartree
48	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999103142	-10.057132997 Hartree
49	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999100803	-10.051920805 Hartree
50	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999065166	-10.046694107 Hartree
51	CR(1)O14 s(100.00%)p0.00(0.00%)	1.999798612	-18.866272971 Hartree
52	LP(1)O14 s(57.14%)p0.75(42.81%)d0.00(0.05%)	1.977880042	-0.676195578 Hartree
53	LP(2)O14 s(0.02%)p99.99(99.77%)d10.73(0.21%)	1.891164498	-0.252247184 Hartree
54	RY*(1)C1 s(0.03%)p99.99(94.04%)d99.99(5.93%)	0.001765918	0.843302999 Hartree
55	RY*(2)C1 s(28.98%)p2.26(65.59%)d0.19(5.42%)	0.000909463	0.874680632 Hartree
56	RY*(3)C1 s(0.00%)p1.00(35.70%)d1.80(64.30%)	0.000277027	1.577387412 Hartree
57	RY*(4)C1 s(30.63%)p1.01(31.06%)d1.25(38.31%)	0.000117650	1.364207064 Hartree
58	RY*(5)C1 s(0.00%)p1.00(64.29%)d0.56(35.71%)	0.000009016	1.091715657 Hartree
59	RY*(6)C1 s(39.58%)p0.15(5.83%)d1.38(54.60%)	0.000009109	1.676880729 Hartree
60	RY*(7)C1 s(99.18%)p0.00(0.45%)d0.00(0.38%)	0.000006366	4.192684244 Hartree
61	RY*(8)C1 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000011612	1.887553466 Hartree
62	RY*(9)C1 s(1.59%)p1.88(2.99%)d60.00(95.42%)	0.000013642	2.194780437 Hartree
63	RY*(10)C1 s(0.04%)p3.81(0.16%)d99.99(99.80%)	0.000007464	2.122791684 Hartree
64	RY*(1)C2 s(13.34%)p6.46(86.25%)d0.03(0.40%)	0.017007258	0.809057320 Hartree
65	RY*(2)C2 s(0.23%)p99.99(70.21%)d99.99(29.56%)	0.005232404	1.368009816 Hartree
66	RY*(3)C2 s(0.00%)p1.00(55.81%)d0.79(44.19%)	0.001924766	1.316003651 Hartree
67	RY*(4)C2 s(5.00%)p5.75(28.72%)d13.27(66.28%)	0.001794845	2.068953833 Hartree
68	RY*(5)C2 s(52.47%)p0.14(7.29%)d0.77(40.24%)	0.000760083	1.764418798 Hartree
69	RY*(6)C2 s(0.00%)p1.00(13.01%)d6.69(86.99%)	0.000620219	1.812423988 Hartree
70	RY*(7)C2 s(46.72%)p0.08(3.90%)d1.06(49.39%)	0.000245004	1.906520210 Hartree
71	RY*(8)C2 s(72.18%)p0.05(3.70%)d0.33(24.13%)	0.000110642	3.779960045 Hartree
72	RY*(9)C2 s(0.00%)p1.00(31.35%)d2.19(68.65%)	0.000028183	1.607719305 Hartree
73	RY*(10)C2 s(10.17%)p0.00(0.05%)d8.82(89.78%)	0.000008689	2.356816139 Hartree
74	RY*(1)C3 s(2.48%)p38.76(95.94%)d0.64(1.59%)	0.005505372	1.136953224 Hartree
75	RY*(2)C3 s(1.84%)p50.20(92.23%)d3.23(5.93%)	0.005331181	1.349349594 Hartree
76	RY*(3)C3 s(85.21%)p0.03(2.27%)d0.15(12.52%)	0.000851793	1.221797555 Hartree
77	RY*(4)C3 s(0.00%)p1.00(1.10%)d90.18(98.90%)	0.000667864	1.911793950 Hartree
78	RY*(5)C3 s(0.00%)p1.00(92.50%)d0.08(7.50%)	0.000508536	0.787080896 Hartree
79	RY*(6)C3 s(0.00%)p1.00(6.42%)d14.57(93.58%)	0.000219762	1.821158564 Hartree
80	RY*(7)C3 s(10.72%)p0.36(3.89%)d7.96(85.39%)	0.000141243	2.261001610 Hartree
81	RY*(8)C3 s(10.43%)p0.49(5.06%)d8.10(84.50%)	0.000082992	2.564592804 Hartree
82	RY*(9)C3 s(61.97%)p0.01(0.63%)d0.60(37.40%)	0.000063077	3.563101387 Hartree
83	RY*(10)C3 s(27.37%)p0.00(0.07%)d2.65(72.56%)	0.000011547	2.764227327 Hartree
84	RY*(1)C4 s(0.20%)p99.99(92.38%)d36.58(7.42%)	0.004510484	1.277884980 Hartree
85	RY*(2)C4 s(0.06%)p99.99(97.79%)d34.21(2.15%)	0.002413167	0.821173350 Hartree
86	RY*(3)C4 s(0.00%)p1.00(7.32%)d12.65(92.68%)	0.000680608	1.840577544 Hartree
87	RY*(4)C4 s(0.00%)p1.00(84.78%)d0.18(15.22%)	0.000450308	0.785245116 Hartree
88	RY*(5)C4 s(97.24%)p0.00(0.20%)d0.03(2.56%)	0.000242614	1.159539750 Hartree
89	RY*(6)C4 s(3.55%)p0.51(1.81%)d26.69(94.64%)	0.000098419	2.403305090 Hartree
90	RY*(7)C4 s(59.89%)p0.01(0.36%)d0.66(39.75%)	0.000039170	3.509529706 Hartree
91	RY*(8)C4 s(4.82%)p1.55(7.48%)d18.20(87.71%)	0.000044824	2.209779871 Hartree
92	RY*(9)C4 s(0.00%)p1.00(7.93%)d11.61(92.07%)	0.000011962	1.729764899 Hartree
93	RY*(10)C4 s(34.29%)p0.00(0.07%)d1.91(65.64%)	0.000010024	2.866325019 Hartree
94	RY*(1)C5 s(0.32%)p99.99(92.58%)d22.20(7.10%)	0.004989461	1.260359204 Hartree
95	RY*(2)C5 s(0.30%)p99.99(98.30%)d4.71(1.40%)	0.002932345	0.705822082 Hartree
96	RY*(3)C5 s(0.00%)p1.00(1.62%)d60.66(98.38%)	0.000569960	1.917190111 Hartree
97	RY*(4)C5 s(0.00%)p1.00(87.97%)d0.14(12.03%)	0.000430743	0.730793036 Hartree
98	RY*(5)C5 s(97.58%)p0.00(0.28%)d0.02(2.14%)	0.000299853	1.122957691 Hartree
99	RY*(6)C5 s(0.52%)p2.93(1.51%)d99.99(97.97%)	0.000101799	2.349580276 Hartree
100	RY*(7)C5 s(54.76%)p0.01(0.32%)d0.82(44.93%)	0.000045954	3.411676794 Hartree
101	RY*(8)C5 s(16.93%)p0.37(6.27%)d4.54(76.80%)	0.000012873	2.417279200 Hartree
102	RY*(9)C5 s(0.00%)p1.00(10.45%)d8.57(89.55%)	0.000000128	1.694268561 Hartree
103	RY*(10)C5 s(29.63%)p0.03(0.85%)d2.35(69.52%)	0.000008624	2.752311074 Hartree
104	RY*(1)C6 s(0.48%)p99.99(91.78%)d16.12(7.74%)	0.004774207	1.270324964 Hartree
105	RY*(2)C6 s(0.00%)p1.00(98.55%)d0.01(1.45%)	0.002680236	0.701051549 Hartree
106	RY*(3)C6 s(0.00%)p1.00(1.34%)d73.38(98.66%)	0.000633413	1.916615908 Hartree
107	RY*(4)C6 s(0.00%)p1.00(87.83%)d0.14(12.17%)	0.000389204	0.732370791 Hartree
108	RY*(5)C6 s(96.68%)p0.00(0.08%)d0.03(3.24%)	0.000222846	1.092652691 Hartree
109	RY*(6)C6 s(0.08%)p17.58(1.49%)d99.99(98.42%)	0.000104595	2.352766278 Hartree
110	RY*(7)C6 s(54.74%)p0.00(0.16%)d0.82(45.10%)	0.000047324	3.428615558 Hartree
111	RY*(8)C6 s(5.06%)p1.58(8.00%)d17.17(86.93%)	0.000013842	2.142658844 Hartree
112	RY*(9)C6 s(0.00%)p1.00(10.87%)d8.20(89.13%)	0.000000151	1.687838640 Hartree
113	RY*(10)C6 s(42.99%)p0.00(0.02%)d1.33(56.98%)	0.000005612	3.001354101 Hartree
114	RY*(1)C7 s(0.29%)p99.99(92.17%)d26.30(7.55%)	0.004801987	1.271500157 Hartree
115	RY*(2)C7 s(0.11%)p99.99(98.50%)d12.29(1.39%)	0.002814210	0.708015666 Hartree
116	RY*(3)C7 s(0.00%)p1.00(3.16%)d30.60(96.84%)	0.000564668	1.898587945 Hartree
117	RY*(4)C7 s(0.00%)p1.00(84.94%)d0.18(15.06%)	0.000349213	0.770751994 Hartree
118	RY*(5)C7 s(96.89%)p0.00(0.18%)d0.03(2.92%)	0.000273373	1.127423228 Hartree
119	RY*(6)C7 s(1.09%)p1.29(1.40%)d89.82(97.52%)	0.000109274	2.380252392 Hartree
120	RY*(7)C7 s(60.66%)p0.01(0.39%)d0.64(38.95%)	0.000047052	3.537318292 Hartree
121	RY*(8)C7 s(8.25%)p0.90(7.40%)d10.22(84.35%)	0.000012425	2.185971318 Hartree
122	RY*(9)C7 s(0.00%)p1.00(11.93%)d7.38(88.07%)	0.000001506	1.680326200 Hartree
123	RY*(10)C7 s(32.75%)p0.00(0.06%)d2.05(67.19%)	0.000009017	2.832882187 Hartree
124	RY*(1)C8 s(0.05%)p99.99(95.26%)d85.29(4.69%)	0.005677099	1.230247556 Hartree
125	RY*(2)C8 s(0.25%)p99.99(97.22%)d10.12(2.53%)	0.003567420	0.814335872 Hartree
126	RY*(3)C8 s(0.00%)p1.00(19.91%)d4.02(80.09%)	0.000644374	1.680353557 Hartree
127	RY*(4)C8 s(0.00%)p1.00(69.24%)d0.44(30.76%)	0.000347502	0.985154760 Hartree
128	RY*(5)C8 s(97.01%)p0.00(0.29%)d0.03(2.71%)	0.000307804	1.082372505 Hartree
129	RY*(6)C8 s(2.14%)p0.42(0.90%)d45.31(96.96%)	0.000110075	2.377779802 Hartree
130	RY*(7)C8 s(68.13%)p0.00(0.08%)d0.47(31.79%)	0.000049986	3.649573740 Hartree
131	RY*(8)C8 s(0.65%)p9.57(6.25%)d99.99(93.10%)	0.000040848	2.277080405 Hartree
132	RY*(9)C8 s(0.00%)p1.00(10.89%)d8.18(89.11%)	0.000002618	1.709200190 Hartree
133	RY*(10)C8 s(31.80%)p0.00(0.11%)d2.14(68.10%)	0.000009663	2.835373414 Hartree
134	RY*(1)H9 s(100.00%)	0.001980398	0.597022762 Hartree
135	RY*(1)H10 s(100.00%)	0.000836329	0.559809675 Hartree
136	RY*(1)H11 s(100.00%)	0.000814197	0.556599756 Hartree
137	RY*(1)H12 s(100.00%)	0.000839307	0.556227942 Hartree
138	RY*(1)H13 s(100.00%)	0.000946784	0.620678873 Hartree
139	RY*(1)O14 s(0.11%)p99.99(99.83%)d0.64(0.07%)	0.002558085	1.202191037 Hartree
140	RY*(2)O14 s(0.00%)p1.00(97.32%)d0.03(2.68%)	0.000342701	1.030304301 Hartree
141	RY*(3)O14 s(29.12%)p1.48(43.00%)d0.96(27.87%)	0.000244332	1.819059274 Hartree
142	RY*(4)O14 s(73.55%)p0.01(0.97%)d0.35(25.48%)	0.000085580	2.613381784 Hartree
143	RY*(5)O14 s(59.35%)p0.40(23.99%)d0.28(16.65%)	0.000056507	1.723016100 Hartree
144	RY*(6)O14 s(16.29%)p0.80(13.08%)d4.33(70.63%)	0.000039412	1.999280181 Hartree
145	RY*(7)O14 s(0.00%)p1.00(0.33%)d99.99(99.67%)	0.000004013	1.840758183 Hartree
146	RY*(8)O14 s(0.00%)p1.00(2.67%)d36.39(97.33%)	0.000010323	1.832734172 Hartree
147	RY*(9)O14 s(18.04%)p1.07(19.32%)d3.47(62.64%)	0.000007993	3.007988823 Hartree
148	RY*(10)O14 s(3.58%)p0.10(0.37%)d26.86(96.06%)	0.000004373	2.016218786 Hartree
149	RY*(1)H15 s(100.00%)	0.001649912	0.640248409 Hartree
150	RY*(1)H16 s(100.00%)	0.000815679	0.661127040 Hartree
151	RY*(1)H17 s(100.00%)	0.000815679	0.661127040 Hartree

Natural Bond Orbitals

Display Range		- / 151
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.990971007	-0.630026831 Hartree
2	BD(1)C1-H15	3, 4	1.989125630	-0.504517974 Hartree
3	BD(1)C1-H16	5, 6	1.975705683	-0.511272636 Hartree
4	BD(1)C1-H17	7, 8	1.975705683	-0.511272636 Hartree
5	BD(1)C2-C3	9, 10	1.981031052	-0.650497616 Hartree
6	BD(1)C2-O14	11, 12	1.996102204	-1.063705294 Hartree
7	BD(2)C2-O14	13, 14	1.972487260	-0.364871504 Hartree
8	BD(1)C3-C4	15, 16	1.976837627	-0.695248146 Hartree
9	BD(2)C3-C4	17, 18	1.642365647	-0.250376530 Hartree
10	BD(1)C3-C8	19, 20	1.974671946	-0.685175208 Hartree
11	BD(1)C4-C5	21, 22	1.980264037	-0.697360971 Hartree
12	BD(1)C4-H13	23, 24	1.981722773	-0.529948753 Hartree
13	BD(1)C5-C6	25, 26	1.981282192	-0.696280024 Hartree
14	BD(2)C5-C6	27, 28	1.650330439	-0.251400615 Hartree
15	BD(1)C5-H12	29, 30	1.982973539	-0.525960808 Hartree
16	BD(1)C6-C7	31, 32	1.981437790	-0.693777253 Hartree
17	BD(1)C6-H11	33, 34	1.983246422	-0.526929317 Hartree
18	BD(1)C7-C8	35, 36	1.980700534	-0.695731368 Hartree
19	BD(2)C7-C8	37, 38	1.650947126	-0.248179009 Hartree
20	BD(1)C7-H10	39, 40	1.982897212	-0.522838267 Hartree
21	BD(1)C8-H9	41, 42	1.980611182	-0.514307831 Hartree
22	CR(1)C1	43	1.999373567	-10.060709562 Hartree
23	CR(1)C2	44	1.999303258	-10.147568015 Hartree
24	CR(1)C3	45	1.998941310	-10.051387829 Hartree
25	CR(1)C4	46	1.999062097	-10.054826192 Hartree
26	CR(1)C5	47	1.999104883	-10.053962664 Hartree
27	CR(1)C6	48	1.999103142	-10.057132997 Hartree
28	CR(1)C7	49	1.999100803	-10.051920805 Hartree
29	CR(1)C8	50	1.999065166	-10.046694107 Hartree
30	CR(1)O14	51	1.999798612	-18.866272971 Hartree
31	LP(1)O14	52	1.977880042	-0.676195578 Hartree
32	LP(2)O14	53	1.891164498	-0.252247184 Hartree
33	RY*(1)C1	54	0.001765918	0.843302999 Hartree
34	RY*(2)C1	55	0.000909463	0.874680632 Hartree
35	RY*(3)C1	56	0.000277027	1.577387412 Hartree
36	RY*(4)C1	57	0.000117650	1.364207064 Hartree
37	RY*(5)C1	58	0.000009016	1.091715657 Hartree
38	RY*(6)C1	59	0.000009109	1.676880729 Hartree
39	RY*(7)C1	60	0.000006366	4.192684244 Hartree
40	RY*(8)C1	61	0.000011612	1.887553466 Hartree
41	RY*(9)C1	62	0.000013642	2.194780437 Hartree
42	RY*(10)C1	63	0.000007464	2.122791684 Hartree
43	RY*(1)C2	64	0.017007258	0.809057320 Hartree
44	RY*(2)C2	65	0.005232404	1.368009816 Hartree
45	RY*(3)C2	66	0.001924766	1.316003651 Hartree
46	RY*(4)C2	67	0.001794845	2.068953833 Hartree
47	RY*(5)C2	68	0.000760083	1.764418798 Hartree
48	RY*(6)C2	69	0.000620219	1.812423988 Hartree
49	RY*(7)C2	70	0.000245004	1.906520210 Hartree
50	RY*(8)C2	71	0.000110642	3.779960045 Hartree
51	RY*(9)C2	72	0.000028183	1.607719305 Hartree
52	RY*(10)C2	73	0.000008689	2.356816139 Hartree
53	RY*(1)C3	74	0.005505372	1.136953224 Hartree
54	RY*(2)C3	75	0.005331181	1.349349594 Hartree
55	RY*(3)C3	76	0.000851793	1.221797555 Hartree
56	RY*(4)C3	77	0.000667864	1.911793950 Hartree
57	RY*(5)C3	78	0.000508536	0.787080896 Hartree
58	RY*(6)C3	79	0.000219762	1.821158564 Hartree
59	RY*(7)C3	80	0.000141243	2.261001610 Hartree
60	RY*(8)C3	81	0.000082992	2.564592804 Hartree
61	RY*(9)C3	82	0.000063077	3.563101387 Hartree
62	RY*(10)C3	83	0.000011547	2.764227327 Hartree
63	RY*(1)C4	84	0.004510484	1.277884980 Hartree
64	RY*(2)C4	85	0.002413167	0.821173350 Hartree
65	RY*(3)C4	86	0.000680608	1.840577544 Hartree
66	RY*(4)C4	87	0.000450308	0.785245116 Hartree
67	RY*(5)C4	88	0.000242614	1.159539750 Hartree
68	RY*(6)C4	89	0.000098419	2.403305090 Hartree
69	RY*(7)C4	90	0.000039170	3.509529706 Hartree
70	RY*(8)C4	91	0.000044824	2.209779871 Hartree
71	RY*(9)C4	92	0.000011962	1.729764899 Hartree
72	RY*(10)C4	93	0.000010024	2.866325019 Hartree
73	RY*(1)C5	94	0.004989461	1.260359204 Hartree
74	RY*(2)C5	95	0.002932345	0.705822082 Hartree
75	RY*(3)C5	96	0.000569960	1.917190111 Hartree
76	RY*(4)C5	97	0.000430743	0.730793036 Hartree
77	RY*(5)C5	98	0.000299853	1.122957691 Hartree
78	RY*(6)C5	99	0.000101799	2.349580276 Hartree
79	RY*(7)C5	100	0.000045954	3.411676794 Hartree
80	RY*(8)C5	101	0.000012873	2.417279200 Hartree
81	RY*(9)C5	102	0.000000128	1.694268561 Hartree
82	RY*(10)C5	103	0.000008624	2.752311074 Hartree
83	RY*(1)C6	104	0.004774207	1.270324964 Hartree
84	RY*(2)C6	105	0.002680236	0.701051549 Hartree
85	RY*(3)C6	106	0.000633413	1.916615908 Hartree
86	RY*(4)C6	107	0.000389204	0.732370791 Hartree
87	RY*(5)C6	108	0.000222846	1.092652691 Hartree
88	RY*(6)C6	109	0.000104595	2.352766278 Hartree
89	RY*(7)C6	110	0.000047324	3.428615558 Hartree
90	RY*(8)C6	111	0.000013842	2.142658844 Hartree
91	RY*(9)C6	112	0.000000151	1.687838640 Hartree
92	RY*(10)C6	113	0.000005612	3.001354101 Hartree
93	RY*(1)C7	114	0.004801987	1.271500157 Hartree
94	RY*(2)C7	115	0.002814210	0.708015666 Hartree
95	RY*(3)C7	116	0.000564668	1.898587945 Hartree
96	RY*(4)C7	117	0.000349213	0.770751994 Hartree
97	RY*(5)C7	118	0.000273373	1.127423228 Hartree
98	RY*(6)C7	119	0.000109274	2.380252392 Hartree
99	RY*(7)C7	120	0.000047052	3.537318292 Hartree
100	RY*(8)C7	121	0.000012425	2.185971318 Hartree
101	RY*(9)C7	122	0.000001506	1.680326200 Hartree
102	RY*(10)C7	123	0.000009017	2.832882187 Hartree
103	RY*(1)C8	124	0.005677099	1.230247556 Hartree
104	RY*(2)C8	125	0.003567420	0.814335872 Hartree
105	RY*(3)C8	126	0.000644374	1.680353557 Hartree
106	RY*(4)C8	127	0.000347502	0.985154760 Hartree
107	RY*(5)C8	128	0.000307804	1.082372505 Hartree
108	RY*(6)C8	129	0.000110075	2.377779802 Hartree
109	RY*(7)C8	130	0.000049986	3.649573740 Hartree
110	RY*(8)C8	131	0.000040848	2.277080405 Hartree
111	RY*(9)C8	132	0.000002618	1.709200190 Hartree
112	RY*(10)C8	133	0.000009663	2.835373414 Hartree
113	RY*(1)H9	134	0.001980398	0.597022762 Hartree
114	RY*(1)H10	135	0.000836329	0.559809675 Hartree
115	RY*(1)H11	136	0.000814197	0.556599756 Hartree
116	RY*(1)H12	137	0.000839307	0.556227942 Hartree
117	RY*(1)H13	138	0.000946784	0.620678873 Hartree
118	RY*(1)O14	139	0.002558085	1.202191037 Hartree
119	RY*(2)O14	140	0.000342701	1.030304301 Hartree
120	RY*(3)O14	141	0.000244332	1.819059274 Hartree
121	RY*(4)O14	142	0.000085580	2.613381784 Hartree
122	RY*(5)O14	143	0.000056507	1.723016100 Hartree
123	RY*(6)O14	144	0.000039412	1.999280181 Hartree
124	RY*(7)O14	145	0.000004013	1.840758183 Hartree
125	RY*(8)O14	146	0.000010323	1.832734172 Hartree
126	RY*(9)O14	147	0.000007993	3.007988823 Hartree
127	RY*(10)O14	148	0.000004373	2.016218786 Hartree
128	RY*(1)H15	149	0.001649912	0.640248409 Hartree
129	RY*(1)H16	150	0.000815679	0.661127040 Hartree
130	RY*(1)H17	151	0.000815679	0.661127040 Hartree
131	BD*(1)C1-C2		0.052667338	0.388241049 Hartree
132	BD*(1)C1-H15		0.004573310	0.461196526 Hartree
133	BD*(1)C1-H16		0.006265830	0.432963269 Hartree
134	BD*(1)C1-H17		0.006265830	0.432963269 Hartree
135	BD*(1)C2-C3		0.067052848	0.438259459 Hartree
136	BD*(1)C2-O14		0.010012364	0.596777571 Hartree
137	BD*(2)C2-O14		0.127994731	0.023087960 Hartree
138	BD*(1)C3-C4		0.022684863	0.571264660 Hartree
139	BD*(2)C3-C4		0.370477817	0.030404402 Hartree
140	BD*(1)C3-C8		0.021563086	0.570364532 Hartree
141	BD*(1)C4-C5		0.015118101	0.578458104 Hartree
142	BD*(1)C4-H13		0.012874911	0.465251464 Hartree
143	BD*(1)C5-C6		0.015641533	0.573805974 Hartree
144	BD*(2)C5-C6		0.321859757	0.029485482 Hartree
145	BD*(1)C5-H12		0.012159265	0.469263706 Hartree
146	BD*(1)C6-C7		0.016082847	0.571903680 Hartree
147	BD*(1)C6-H11		0.012001703	0.469631187 Hartree
148	BD*(1)C7-C8		0.014462712	0.588796887 Hartree
149	BD*(2)C7-C8		0.285936405	0.036702277 Hartree
150	BD*(1)C7-H10		0.012526513	0.472847891 Hartree
151	BD*(1)C8-H9		0.015664673	0.487900303 Hartree

Quote

WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C.