WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C7H6O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-345.573455666 Hartree
Dipole Moment	3.3038 Debye
Server	batch (203352)
CPU time	84.2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.2299927	0.17445377829
b	1.5599808	0.05203535841
c	1.2015788	0.04008035452

Atom	Symbol	Charge
1	C	-0.118546
2	C	-0.130484
3	C	-0.155941
4	C	0.095588
5	C	-0.177194
6	C	-0.132114
7	H	0.140362
8	H	0.141000
9	C	0.193608
10	O	-0.406142
11	H	0.102123
12	H	0.164310
13	H	0.142032
14	H	0.141399

Display Range		- / 132
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.14517 Hartree
2	-	2	-10.27474 Hartree
3	-	2	-10.21061 Hartree
4	-	2	-10.20992 Hartree
5	-	2	-10.20618 Hartree
6	-	2	-10.20560 Hartree
7	-	2	-10.20496 Hartree
8	-	2	-10.20438 Hartree
9	-	2	-1.03980 Hartree
10	-	2	-0.86892 Hartree
11	-	2	-0.77269 Hartree
12	-	2	-0.75997 Hartree
13	-	2	-0.65369 Hartree
14	-	2	-0.62008 Hartree
15	-	2	-0.57532 Hartree
16	-	2	-0.52527 Hartree
17	-	2	-0.48546 Hartree
18	-	2	-0.46287 Hartree
19	-	2	-0.44166 Hartree
20	-	2	-0.43507 Hartree
21	-	2	-0.42462 Hartree
22	-	2	-0.40543 Hartree
23	-	2	-0.36970 Hartree
24	-	2	-0.36393 Hartree
25	-	2	-0.35613 Hartree
26	-	2	-0.26695 Hartree
27	-	2	-0.26383 Hartree
28	-	2	-0.25518 Hartree
29	-	0	-0.06296 Hartree
30	-	0	-0.01424 Hartree
31	-	0	0.03978 Hartree
32	-	0	0.08704 Hartree
33	-	0	0.11526 Hartree
34	-	0	0.14876 Hartree
35	-	0	0.15274 Hartree
36	-	0	0.16013 Hartree
37	-	0	0.17517 Hartree
38	-	0	0.17955 Hartree
39	-	0	0.25483 Hartree
40	-	0	0.26205 Hartree
41	-	0	0.29395 Hartree
42	-	0	0.31301 Hartree
43	-	0	0.33127 Hartree
44	-	0	0.36561 Hartree
45	-	0	0.49569 Hartree
46	-	0	0.49904 Hartree
47	-	0	0.52609 Hartree
48	-	0	0.53361 Hartree
49	-	0	0.53621 Hartree
50	-	0	0.55058 Hartree
51	-	0	0.55548 Hartree
52	-	0	0.57904 Hartree
53	-	0	0.58422 Hartree
54	-	0	0.59872 Hartree
55	-	0	0.60349 Hartree
56	-	0	0.62639 Hartree
57	-	0	0.62877 Hartree
58	-	0	0.64863 Hartree
59	-	0	0.68992 Hartree
60	-	0	0.69709 Hartree
61	-	0	0.75899 Hartree
62	-	0	0.80458 Hartree
63	-	0	0.81377 Hartree
64	-	0	0.81971 Hartree
65	-	0	0.82436 Hartree
66	-	0	0.83926 Hartree
67	-	0	0.86875 Hartree
68	-	0	0.88561 Hartree
69	-	0	0.92516 Hartree
70	-	0	0.93150 Hartree
71	-	0	0.96748 Hartree
72	-	0	0.98221 Hartree
73	-	0	0.99542 Hartree
74	-	0	1.04868 Hartree
75	-	0	1.08088 Hartree
76	-	0	1.11808 Hartree
77	-	0	1.13993 Hartree
78	-	0	1.16462 Hartree
79	-	0	1.23850 Hartree
80	-	0	1.24686 Hartree
81	-	0	1.30651 Hartree
82	-	0	1.31741 Hartree
83	-	0	1.41906 Hartree
84	-	0	1.42537 Hartree
85	-	0	1.43990 Hartree
86	-	0	1.45418 Hartree
87	-	0	1.47766 Hartree
88	-	0	1.49304 Hartree
89	-	0	1.53733 Hartree
90	-	0	1.59154 Hartree
91	-	0	1.71660 Hartree
92	-	0	1.75545 Hartree
93	-	0	1.75675 Hartree
94	-	0	1.79735 Hartree
95	-	0	1.84753 Hartree
96	-	0	1.88272 Hartree
97	-	0	1.90352 Hartree
98	-	0	1.95773 Hartree
99	-	0	1.97881 Hartree
100	-	0	2.00600 Hartree
101	-	0	2.03633 Hartree
102	-	0	2.05231 Hartree
103	-	0	2.13295 Hartree
104	-	0	2.13540 Hartree
105	-	0	2.14125 Hartree
106	-	0	2.19916 Hartree
107	-	0	2.27536 Hartree
108	-	0	2.29318 Hartree
109	-	0	2.31547 Hartree
110	-	0	2.34997 Hartree
111	-	0	2.35558 Hartree
112	-	0	2.52537 Hartree
113	-	0	2.57494 Hartree
114	-	0	2.58506 Hartree
115	-	0	2.60141 Hartree
116	-	0	2.66485 Hartree
117	-	0	2.71749 Hartree
118	-	0	2.72321 Hartree
119	-	0	2.73174 Hartree
120	-	0	2.82905 Hartree
121	-	0	2.91754 Hartree
122	-	0	2.97310 Hartree
123	-	0	3.12206 Hartree
124	-	0	3.40354 Hartree
125	-	0	3.90190 Hartree
126	-	0	4.06855 Hartree
127	-	0	4.09346 Hartree
128	-	0	4.10556 Hartree
129	-	0	4.21211 Hartree
130	-	0	4.31253 Hartree
131	-	0	4.39074 Hartree
132	-	0	4.68919 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.20827
2	C	-0.23644
3	C	-0.18228
4	C	-0.17073
5	C	-0.19713
6	C	-0.23843
7	H	0.24331
8	H	0.23959
9	C	0.39164
10	O	-0.52864
11	H	0.14370
12	H	0.25739
13	H	0.24398
14	H	0.24232

Display Range		- / 132
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996382	-10.209856132 Hartree
2	C1 Val(2s)	0.974426118	-0.112107124 Hartree
3	C1 Ryd(3s)	0.000448756	1.250011491 Hartree
4	C1 Ryd(4s)	0.000051314	3.989076427 Hartree
5	C1 Val(2p)	1.064462459	-0.010874158 Hartree
6	C1 Ryd(3p)	0.003870541	0.704549502 Hartree
7	C1 Val(2p)	1.191551729	-0.054106626 Hartree
8	C1 Ryd(3p)	0.005030151	1.091531694 Hartree
9	C1 Val(2p)	0.964377798	-0.115858144 Hartree
10	C1 Ryd(3p)	0.000551637	0.609946309 Hartree
11	C1 Ryd(3d)	0.000846063	2.360680183 Hartree
12	C1 Ryd(3d)	0.000533151	1.921706415 Hartree
13	C1 Ryd(3d)	0.000352220	1.785790664 Hartree
14	C1 Ryd(3d)	0.001039856	2.342619205 Hartree
15	C1 Ryd(3d)	0.000735338	2.221554986 Hartree
16	C2 Cor(1s)	1.999996342	-10.204756303 Hartree
17	C2 Val(2s)	0.970531235	-0.106031707 Hartree
18	C2 Ryd(3s)	0.000502469	1.269040881 Hartree
19	C2 Ryd(4s)	0.000055722	3.977567450 Hartree
20	C2 Val(2p)	1.134111278	-0.033398124 Hartree
21	C2 Ryd(3p)	0.004598519	0.927626747 Hartree
22	C2 Val(2p)	1.124066637	-0.026919008 Hartree
23	C2 Ryd(3p)	0.004543614	0.878549473 Hartree
24	C2 Val(2p)	0.994031893	-0.114087670 Hartree
25	C2 Ryd(3p)	0.000538490	0.611681094 Hartree
26	C2 Ryd(3d)	0.001060649	2.343298618 Hartree
27	C2 Ryd(3d)	0.000411731	1.850699189 Hartree
28	C2 Ryd(3d)	0.000450561	1.869217126 Hartree
29	C2 Ryd(3d)	0.000812990	2.374128492 Hartree
30	C2 Ryd(3d)	0.000729240	2.234159107 Hartree
31	C3 Cor(1s)	1.999996324	-10.204615116 Hartree
32	C3 Val(2s)	0.965433070	-0.095292857 Hartree
33	C3 Ryd(3s)	0.000537988	1.257978764 Hartree
34	C3 Ryd(4s)	0.000057368	4.019410134 Hartree
35	C3 Val(2p)	1.192604731	-0.046612319 Hartree
36	C3 Ryd(3p)	0.005132478	1.074091216 Hartree
37	C3 Val(2p)	1.069021150	-0.006390348 Hartree
38	C3 Ryd(3p)	0.004923610	0.793966804 Hartree
39	C3 Val(2p)	0.940729625	-0.109907950 Hartree
40	C3 Ryd(3p)	0.000420904	0.617896857 Hartree
41	C3 Ryd(3d)	0.000946962	2.367734936 Hartree
42	C3 Ryd(3d)	0.000350814	1.807008621 Hartree
43	C3 Ryd(3d)	0.000509545	1.917649057 Hartree
44	C3 Ryd(3d)	0.000898313	2.381836609 Hartree
45	C3 Ryd(3d)	0.000717668	2.250052450 Hartree
46	C4 Cor(1s)	1.999996657	-10.205507785 Hartree
47	C4 Val(2s)	0.923545375	-0.085545953 Hartree
48	C4 Ryd(3s)	0.000826331	1.059342186 Hartree
49	C4 Ryd(4s)	0.000086486	4.219719840 Hartree
50	C4 Val(2p)	1.095270542	-0.018439232 Hartree
51	C4 Ryd(3p)	0.004962351	1.089064026 Hartree
52	C4 Val(2p)	1.098328251	-0.038903160 Hartree
53	C4 Ryd(3p)	0.004858797	1.193043923 Hartree
54	C4 Val(2p)	1.039380500	-0.113233471 Hartree
55	C4 Ryd(3p)	0.000485918	0.683679450 Hartree
56	C4 Ryd(3d)	0.000711269	2.480923048 Hartree
57	C4 Ryd(3d)	0.000578509	1.928768804 Hartree
58	C4 Ryd(3d)	0.000285845	1.884989487 Hartree
59	C4 Ryd(3d)	0.000896378	2.449894806 Hartree
60	C4 Ryd(3d)	0.000515687	2.284814030 Hartree
61	C5 Cor(1s)	1.999996409	-10.210551699 Hartree
62	C5 Val(2s)	0.961638115	-0.101944506 Hartree
63	C5 Ryd(3s)	0.000444223	1.340167429 Hartree
64	C5 Ryd(4s)	0.000056645	3.925138350 Hartree
65	C5 Val(2p)	1.129586437	-0.033719062 Hartree
66	C5 Ryd(3p)	0.004120788	0.919211692 Hartree
67	C5 Val(2p)	1.127559095	-0.034261705 Hartree
68	C5 Ryd(3p)	0.004079404	0.934340221 Hartree
69	C5 Val(2p)	0.965733234	-0.117695617 Hartree
70	C5 Ryd(3p)	0.000483520	0.609266519 Hartree
71	C5 Ryd(3d)	0.001060279	2.354244971 Hartree
72	C5 Ryd(3d)	0.000396252	1.854251993 Hartree
73	C5 Ryd(3d)	0.000470067	1.859811819 Hartree
74	C5 Ryd(3d)	0.000777749	2.384976155 Hartree
75	C5 Ryd(3d)	0.000731128	2.245217858 Hartree
76	C6 Cor(1s)	1.999996344	-10.206193107 Hartree
77	C6 Val(2s)	0.968745802	-0.107200503 Hartree
78	C6 Ryd(3s)	0.000514959	1.276630071 Hartree
79	C6 Ryd(4s)	0.000050536	3.963513782 Hartree
80	C6 Val(2p)	1.187233853	-0.051712679 Hartree
81	C6 Ryd(3p)	0.005155835	1.076520330 Hartree
82	C6 Val(2p)	1.069538139	-0.012720984 Hartree
83	C6 Ryd(3p)	0.004218735	0.722410771 Hartree
84	C6 Val(2p)	0.998928252	-0.115759278 Hartree
85	C6 Ryd(3p)	0.000617887	0.609176740 Hartree
86	C6 Ryd(3d)	0.000884230	2.359936838 Hartree
87	C6 Ryd(3d)	0.000371117	1.797227844 Hartree
88	C6 Ryd(3d)	0.000469266	1.918308302 Hartree
89	C6 Ryd(3d)	0.000976564	2.351540849 Hartree
90	C6 Ryd(3d)	0.000732047	2.233811328 Hartree
91	H7 Val(1s)	0.755888532	0.098403308 Hartree
92	H7 Ryd(2s)	0.000801245	0.563706966 Hartree
93	H8 Val(1s)	0.759023899	0.090307969 Hartree
94	H8 Ryd(2s)	0.001383955	0.579600124 Hartree
95	C9 Cor(1s)	1.999996048	-10.274709779 Hartree
96	C9 Val(2s)	0.931235421	-0.140896469 Hartree
97	C9 Ryd(3s)	0.006780010	1.152897154 Hartree
98	C9 Ryd(4s)	0.000182400	3.688876049 Hartree
99	C9 Val(2p)	0.898536293	0.009639469 Hartree
100	C9 Ryd(3p)	0.013596361	0.895826394 Hartree
101	C9 Val(2p)	1.002768636	-0.014501216 Hartree
102	C9 Ryd(3p)	0.004392215	0.663368869 Hartree
103	C9 Val(2p)	0.742411186	-0.121790780 Hartree
104	C9 Ryd(3p)	0.000612824	0.556583752 Hartree
105	C9 Ryd(3d)	0.002760085	2.454313957 Hartree
106	C9 Ryd(3d)	0.001453940	2.006229342 Hartree
107	C9 Ryd(3d)	0.000607292	1.863751613 Hartree
108	C9 Ryd(3d)	0.002495220	2.365070932 Hartree
109	C9 Ryd(3d)	0.000527210	2.206723707 Hartree
110	O10 Cor(1s)	1.999997929	-19.145066818 Hartree
111	O10 Val(2s)	1.707585314	-0.673708372 Hartree
112	O10 Ryd(3s)	0.000941915	1.823341644 Hartree
113	O10 Ryd(4s)	0.000029172	3.529360469 Hartree
114	O10 Val(2p)	1.628509189	-0.272871830 Hartree
115	O10 Ryd(3p)	0.000789273	1.188391078 Hartree
116	O10 Val(2p)	1.835870098	-0.260703305 Hartree
117	O10 Ryd(3p)	0.002692221	1.171021263 Hartree
118	O10 Val(2p)	1.339286276	-0.241905011 Hartree
119	O10 Ryd(3p)	0.000480618	0.995028470 Hartree
120	O10 Ryd(3d)	0.003709333	2.288162114 Hartree
121	O10 Ryd(3d)	0.003108914	1.977464504 Hartree
122	O10 Ryd(3d)	0.000580214	1.842206267 Hartree
123	O10 Ryd(3d)	0.003802859	2.257950727 Hartree
124	O10 Ryd(3d)	0.001260025	2.054773352 Hartree
125	H11 Val(1s)	0.852984290	0.034430880 Hartree
126	H11 Ryd(2s)	0.003318134	0.639634423 Hartree
127	H12 Val(1s)	0.740564425	0.115954124 Hartree
128	H12 Ryd(2s)	0.002046115	0.592876080 Hartree
129	H13 Val(1s)	0.755222164	0.101247524 Hartree
130	H13 Ryd(2s)	0.000799888	0.566660185 Hartree
131	H14 Val(1s)	0.756896888	0.097202842 Hartree
132	H14 Ryd(2s)	0.000780734	0.564357898 Hartree

Display Range		- / 132
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996382	-10.209856132 Hartree
2	CR(1)C2 s(100.00%)	1.999996342	-10.204756303 Hartree
3	CR(1)C3 s(100.00%)	1.999996324	-10.204615116 Hartree
4	CR(1)C4 s(100.00%)	1.999996657	-10.205507785 Hartree
5	CR(1)C5 s(100.00%)	1.999996409	-10.210551699 Hartree
6	CR(1)C6 s(100.00%)	1.999996344	-10.206193107 Hartree
7	CR(1)C9 s(100.00%)	1.999996048	-10.274709779 Hartree
8	CR(1)O10 s(100.00%)	1.999997929	-19.145066818 Hartree
9	LP(1)O10 s(58.74%)p0.70(41.21%)d0.00(0.05%)	1.983847054	-0.556522043 Hartree
10	LP(2)O10 s(0.02%)p99.99(99.81%)d11.12(0.18%)	1.882117310	-0.259932272 Hartree
11	BD(1)C1(C2) 1s(35.38%)p1.82(64.56%)d0.00(0.06%)	0.999489258	-0.016079799 Hartree
12	BD(1)C2(C1) 2s(35.10%)p1.85(64.83%)d0.00(0.06%)	0.997359166	-0.014699119 Hartree
13	BD(1)C1(C6) 1s(35.45%)p1.82(64.49%)d0.00(0.06%)	0.997323305	-0.014446355 Hartree
14	BD(1)C6(C1) 6s(35.27%)p1.83(64.67%)d0.00(0.06%)	0.998957679	-0.014769610 Hartree
15	BD(2)C1(C6) 1s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.964794102	-0.116323130 Hartree
16	BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.999405646	-0.116452115 Hartree
17	BD(1)C1(H14) 1s(29.11%)p2.43(70.82%)d0.00(0.08%)	1.238581107	-0.128323402 Hartree
18	BD(1)H14(C1) 14s(100.00%)	0.756895206	0.098010903 Hartree
19	BD(1)C2(C3) 2s(35.53%)p1.81(64.41%)d0.00(0.07%)	0.995708723	-0.007085388 Hartree
20	BD(1)C3(C2) 3s(35.79%)p1.79(64.14%)d0.00(0.06%)	0.998535872	-0.006396797 Hartree
21	BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.994520572	-0.114770742 Hartree
22	BD(2)C3(C2) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.941016519	-0.109573056 Hartree
23	BD(1)C2(H13) 2s(29.30%)p2.41(70.62%)d0.00(0.07%)	1.240645951	-0.126084418 Hartree
24	BD(1)H13(C2) 13s(100.00%)	0.755220181	0.102125196 Hartree
25	BD(1)C3(C4) 3s(34.55%)p1.89(65.38%)d0.00(0.07%)	0.976601582	-0.000692661 Hartree
26	BD(1)C4(C3) 4s(34.66%)p1.88(65.29%)d0.00(0.05%)	1.021341619	-0.025414191 Hartree
27	BD(1)C3(H12) 3s(29.59%)p2.38(70.34%)d0.00(0.07%)	1.256239978	-0.124230053 Hartree
28	BD(1)H12(C3) 12s(100.00%)	0.740552386	0.118142923 Hartree
29	BD(1)C4(C5) 4s(34.69%)p1.88(65.26%)d0.00(0.05%)	1.015845719	-0.023225900 Hartree
30	BD(1)C5(C4) 5s(35.18%)p1.84(64.75%)d0.00(0.07%)	0.982546315	-0.007028589 Hartree
31	BD(2)C4(C5) 4s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.039359281	-0.113410024 Hartree
32	BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.965959592	-0.117387242 Hartree
33	BD(1)C4(C9) 4s(30.60%)p2.27(69.35%)d0.00(0.05%)	1.081941565	-0.085574014 Hartree
34	BD(1)C9(C4) 9s(36.81%)p1.72(63.13%)d0.00(0.07%)	0.962047876	-0.047046501 Hartree
35	BD(1)C5(C6) 5s(35.81%)p1.79(64.12%)d0.00(0.06%)	1.002678676	-0.014693193 Hartree
36	BD(1)C6(C5) 6s(35.31%)p1.83(64.62%)d0.00(0.07%)	0.991684800	-0.010181332 Hartree
37	BD(1)C5(H8) 5s(28.93%)p2.45(71.00%)d0.00(0.07%)	1.237740475	-0.131529002 Hartree
38	BD(1)H8(C5) 8s(100.00%)	0.759017575	0.091860414 Hartree
39	BD(1)C6(H7) 6s(29.35%)p2.40(70.58%)d0.00(0.07%)	1.239960489	-0.128066729 Hartree
40	BD(1)H7(C6) 7s(100.00%)	0.755886707	0.099244162 Hartree
41	BD(1)C9(O10) 9s(31.76%)p2.14(68.07%)d0.01(0.17%)	0.683879298	0.090153703 Hartree
42	BD(1)O10(C9) 10s(41.25%)p1.42(58.41%)d0.01(0.34%)	1.315976622	-0.385987712 Hartree
43	BD(2)C9(O10) 9s(0.00%)p1.00(99.78%)d0.00(0.22%)	0.743755155	-0.119795938 Hartree
44	BD(2)O10(C9) 10s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.343065215	-0.241780578 Hartree
45	BD(1)C9(H11) 9s(31.52%)p2.17(68.38%)d0.00(0.10%)	1.198023969	-0.145424950 Hartree
46	BD(1)H11(C9) 11s(100.00%)	0.852855788	0.040658226 Hartree
47	RY(1)C1 s(0.21%)p99.99(92.25%)d36.07(7.54%)	0.004616213	1.258141652 Hartree
48	RY(2)C1 s(0.00%)p1.00(98.85%)d0.01(1.15%)	0.002168143	0.705250838 Hartree
49	RY(3)C1 s(0.00%)p1.00(0.77%)d99.99(99.23%)	0.000645675	1.918060647 Hartree
50	RY(4)C1 s(0.00%)p1.00(88.48%)d0.13(11.52%)	0.000374940	0.713817061 Hartree
51	RY(5)C1 s(56.40%)p0.01(0.65%)d0.76(42.95%)	0.000125980	1.567394778 Hartree
52	RY(6)C1 s(41.80%)p0.02(0.71%)d1.38(57.49%)	0.000117062	1.766473282 Hartree
53	RY(7)C1 s(98.50%)p0.00(0.02%)d0.01(1.47%)	0.000037852	4.182507123 Hartree
54	RY(8)C1 s(0.05%)p99.99(6.97%)d99.99(92.98%)	0.000003061	2.128759086 Hartree
55	RY(9)C1 s(0.00%)p1.00(10.79%)d8.26(89.21%)	0.000000090	1.686030665 Hartree
56	RY(10)C1 s(3.11%)p0.22(0.69%)d30.91(96.20%)	0.000000344	2.333258377 Hartree
57	RY(1)C2 s(0.09%)p99.99(92.42%)d85.77(7.49%)	0.004633355	1.260045164 Hartree
58	RY(2)C2 s(0.09%)p99.99(98.76%)d13.10(1.15%)	0.002335710	0.709765963 Hartree
59	RY(3)C2 s(0.00%)p1.00(1.97%)d49.74(98.03%)	0.000569199	1.908701568 Hartree
60	RY(4)C2 s(0.00%)p1.00(86.52%)d0.16(13.48%)	0.000341907	0.740085150 Hartree
61	RY(5)C2 s(96.64%)p0.00(0.20%)d0.03(3.16%)	0.000156615	1.041096142 Hartree
62	RY(6)C2 s(2.44%)p0.45(1.11%)d39.49(96.45%)	0.000122157	2.321858149 Hartree
63	RY(7)C2 s(98.40%)p0.00(0.07%)d0.02(1.52%)	0.000045428	4.209196876 Hartree
64	RY(8)C2 s(0.29%)p19.10(5.46%)d99.99(94.25%)	0.000004437	2.103199651 Hartree
65	RY(9)C2 s(0.00%)p1.00(11.56%)d7.65(88.44%)	0.000000997	1.683493762 Hartree
66	RY(10)C2 s(2.12%)p0.99(2.10%)d45.20(95.78%)	0.000000811	2.340728908 Hartree
67	RY(1)C3 s(0.08%)p99.99(95.23%)d57.15(4.69%)	0.005445190	1.191545991 Hartree
68	RY(2)C3 s(0.19%)p99.99(96.71%)d15.97(3.10%)	0.003140848	0.816402564 Hartree
69	RY(3)C3 s(0.00%)p1.00(23.17%)d3.32(76.83%)	0.000648372	1.622455904 Hartree
70	RY(4)C3 s(0.00%)p1.00(66.65%)d0.50(33.35%)	0.000343910	1.009473546 Hartree
71	RY(5)C3 s(82.08%)p0.01(0.82%)d0.21(17.10%)	0.000165363	1.230964600 Hartree
72	RY(6)C3 s(18.09%)p0.05(0.85%)d4.48(81.06%)	0.000085468	2.221484640 Hartree
73	RY(7)C3 s(89.10%)p0.01(0.70%)d0.11(10.21%)	0.000035802	3.960868022 Hartree
74	RY(8)C3 s(5.87%)p0.99(5.82%)d15.04(88.31%)	0.000021633	2.361348656 Hartree
75	RY(9)C3 s(0.00%)p1.00(10.24%)d8.77(89.76%)	0.000002087	1.710290192 Hartree
76	RY(10)C3 s(4.65%)p0.00(0.01%)d20.50(95.34%)	0.000001601	2.345480428 Hartree
77	RY(1)C4 s(2.95%)p31.56(93.01%)d1.37(4.05%)	0.005646579	1.284936001 Hartree
78	RY(2)C4 s(0.16%)p99.99(94.88%)d31.15(4.96%)	0.004320535	1.191134838 Hartree
79	RY(3)C4 s(0.00%)p1.00(0.22%)d99.99(99.78%)	0.000684592	1.927484432 Hartree
80	RY(4)C4 s(84.44%)p0.01(1.05%)d0.17(14.51%)	0.000659970	1.308336958 Hartree
81	RY(5)C4 s(0.00%)p1.00(93.96%)d0.06(6.04%)	0.000448201	0.758008683 Hartree
82	RY(6)C4 s(0.00%)p1.00(5.84%)d16.11(94.16%)	0.000238698	1.812121180 Hartree
83	RY(7)C4 s(21.17%)p0.16(3.30%)d3.57(75.53%)	0.000139700	2.724413985 Hartree
84	RY(8)C4 s(67.68%)p0.03(1.99%)d0.45(30.33%)	0.000076544	3.308671913 Hartree
85	RY(9)C4 s(19.71%)p0.29(5.81%)d3.78(74.48%)	0.000027095	2.622534564 Hartree
86	RY(10)C4 s(3.94%)p0.01(0.04%)d24.34(96.01%)	0.000002141	2.328099361 Hartree
87	RY(1)C5 s(0.02%)p99.99(93.20%)d99.99(6.79%)	0.004697765	1.260599950 Hartree
88	RY(2)C5 s(0.24%)p99.99(97.00%)d11.46(2.76%)	0.002127601	0.770774284 Hartree
89	RY(3)C5 s(0.00%)p1.00(6.14%)d15.28(93.86%)	0.000690875	1.845267775 Hartree
90	RY(4)C5 s(0.00%)p1.00(85.61%)d0.17(14.39%)	0.000424551	0.757698402 Hartree
91	RY(5)C5 s(88.13%)p0.01(1.02%)d0.12(10.85%)	0.000129145	1.133818570 Hartree
92	RY(6)C5 s(13.26%)p0.16(2.16%)d6.38(84.59%)	0.000079719	2.259742666 Hartree
93	RY(7)C5 s(85.32%)p0.01(0.98%)d0.16(13.70%)	0.000039684	3.886598755 Hartree
94	RY(8)C5 s(7.49%)p0.76(5.71%)d11.59(86.80%)	0.000010614	2.434230194 Hartree
95	RY(9)C5 s(0.00%)p1.00(8.29%)d11.06(91.71%)	0.000008055	1.720055780 Hartree
96	RY(10)C5 s(5.62%)p0.01(0.08%)d16.79(94.31%)	0.000003871	2.340857768 Hartree
97	RY(1)C6 s(0.07%)p99.99(92.64%)d99.99(7.29%)	0.004722763	1.252909358 Hartree
98	RY(2)C6 s(0.15%)p99.99(98.75%)d7.37(1.10%)	0.002418956	0.703949832 Hartree
99	RY(3)C6 s(0.00%)p1.00(1.38%)d71.27(98.62%)	0.000563722	1.913729952 Hartree
100	RY(4)C6 s(0.00%)p1.00(88.72%)d0.13(11.28%)	0.000417058	0.712380305 Hartree
101	RY(5)C6 s(89.08%)p0.00(0.05%)d0.12(10.87%)	0.000143821	1.140916783 Hartree
102	RY(6)C6 s(10.10%)p0.13(1.27%)d8.77(88.63%)	0.000112300	2.200543483 Hartree
103	RY(7)C6 s(98.77%)p0.00(0.02%)d0.01(1.21%)	0.000043623	4.210796057 Hartree
104	RY(8)C6 s(0.13%)p49.22(6.62%)d99.99(93.24%)	0.000004508	2.129692774 Hartree
105	RY(9)C6 s(1.76%)p0.44(0.78%)d55.37(97.46%)	0.000001762	2.326939187 Hartree
106	RY(10)C6 s(0.00%)p1.00(9.94%)d9.06(90.06%)	0.000000096	1.699295468 Hartree
107	RY(1)H7 s(100.00%)	0.000803070	0.562866112 Hartree
108	RY(1)H8 s(100.00%)	0.001390279	0.578047678 Hartree
109	RY(1)C9 s(13.15%)p6.49(85.31%)d0.12(1.55%)	0.012406179	0.801645308 Hartree
110	RY(2)C9 s(24.29%)p0.23(5.54%)d2.89(70.17%)	0.004591459	2.012290562 Hartree
111	RY(3)C9 s(15.02%)p4.98(74.80%)d0.68(10.18%)	0.002023399	1.042760265 Hartree
112	RY(4)C9 s(0.00%)p1.00(6.59%)d14.17(93.41%)	0.001247674	1.958446218 Hartree
113	RY(5)C9 s(46.19%)p0.52(24.02%)d0.64(29.79%)	0.000221131	1.279148426 Hartree
114	RY(6)C9 s(88.86%)p0.05(4.23%)d0.08(6.91%)	0.000076806	3.822563558 Hartree
115	RY(7)C9 s(0.00%)p1.00(89.89%)d0.11(10.11%)	0.000075337	0.699039561 Hartree
116	RY(8)C9 s(0.00%)p1.00(3.73%)d25.78(96.27%)	0.000007075	1.767084086 Hartree
117	RY(9)C9 s(6.31%)p1.02(6.44%)d13.83(87.25%)	0.000002426	2.183614158 Hartree
118	RY(10)C9 s(6.11%)p0.01(0.08%)d15.36(93.81%)	0.000001306	2.241614318 Hartree
119	RY(1)O10 s(0.59%)p99.99(99.01%)d0.69(0.40%)	0.002916211	1.145148946 Hartree
120	RY(2)O10 s(0.00%)p1.00(96.18%)d0.04(3.82%)	0.000388200	1.006940305 Hartree
121	RY(3)O10 s(55.22%)p0.58(32.02%)d0.23(12.76%)	0.000271734	1.722221941 Hartree
122	RY(4)O10 s(73.18%)p0.03(2.47%)d0.33(24.35%)	0.000038878	3.001084158 Hartree
123	RY(5)O10 s(37.83%)p1.01(38.13%)d0.64(24.04%)	0.000016527	1.453868363 Hartree
124	RY(6)O10 s(15.64%)p0.40(6.22%)d5.00(78.14%)	0.000004063	2.165619750 Hartree
125	RY(7)O10 s(0.00%)p1.00(3.71%)d25.95(96.29%)	0.000002573	1.858120967 Hartree
126	RY(8)O10 s(8.54%)p2.42(20.67%)d8.28(70.79%)	0.000000361	2.812066288 Hartree
127	RY(9)O10 s(0.00%)p1.00(0.39%)d99.99(99.61%)	0.000000035	1.949513535 Hartree
128	RY(10)O10 s(9.00%)p0.23(2.04%)d9.88(88.95%)	0.000000640	2.008149720 Hartree
129	RY(1)H11 s(100.00%)	0.003446636	0.633407077 Hartree
130	RY(1)H12 s(100.00%)	0.002058155	0.590687281 Hartree
131	RY(1)H13 s(100.00%)	0.000801871	0.565782513 Hartree
132	RY(1)H14 s(100.00%)	0.000782417	0.563549838 Hartree

Display Range		- / 132
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	120	1.999996382	-10.209856132 Hartree
2	CR(1)C2	121	1.999996342	-10.204756303 Hartree
3	CR(1)C3	122	1.999996324	-10.204615116 Hartree
4	CR(1)C4	123	1.999996657	-10.205507785 Hartree
5	CR(1)C5	124	1.999996409	-10.210551699 Hartree
6	CR(1)C6	125	1.999996344	-10.206193107 Hartree
7	CR(1)C9	126	1.999996048	-10.274709779 Hartree
8	CR(1)O10	127	1.999997929	-19.145066818 Hartree
9	LP(1)O10	128	1.983847054	-0.556522043 Hartree
10	LP(2)O10	129	1.882117310	-0.259932272 Hartree
11	BD(1)C1-C2	130, 131	1.982044530	-0.595320393 Hartree
12	BD(1)C1-C6	132, 133	1.981810324	-0.597116827 Hartree
13	BD(2)C1-C6	134, 135	1.647742334	-0.256555077 Hartree
14	BD(1)C1-H14	136, 137	1.983749824	-0.498138769 Hartree
15	BD(1)C2-C3	138, 139	1.981305844	-0.596354761 Hartree
16	BD(2)C2-C3	140, 141	1.654531339	-0.254644627 Hartree
17	BD(1)C2-H13	142, 143	1.983485836	-0.494662703 Hartree
18	BD(1)C3-C4	144, 145	1.975494586	-0.591187565 Hartree
19	BD(1)C3-H12	146, 147	1.981897668	-0.488146880 Hartree
20	BD(1)C4-C5	148, 149	1.977713133	-0.597513457 Hartree
21	BD(2)C4-C5	150, 151	1.634226224	-0.255624935 Hartree
22	BD(1)C4-C9	152, 153	1.983971656	-0.583861007 Hartree
23	BD(1)C5-C6	154, 155	1.981165622	-0.598130124 Hartree
24	BD(1)C5-H8	156, 157	1.982338795	-0.499660029 Hartree
25	BD(1)C6-H7	158, 159	1.983661781	-0.497071318 Hartree
26	BD(1)C9-O10	160, 161	1.996940280	-0.901420105 Hartree
27	BD(2)C9-O10	162, 163	1.978972794	-0.374429234 Hartree
28	BD(1)C9-H11	164, 165	1.988453977	-0.509700545 Hartree
29	BD*(1)C1-C2		0.014803895	0.564541476 Hartree
30	BD*(1)C1-C6		0.014470660	0.567900861 Hartree
31	BD*(2)C1-C6		0.316457413	0.023779833 Hartree
32	BD*(1)C1-H14		0.011726489	0.467826271 Hartree
33	BD*(1)C2-C3		0.012938751	0.582872576 Hartree
34	BD*(2)C2-C3		0.281005753	0.030300829 Hartree
35	BD*(1)C2-H13		0.012380296	0.470703481 Hartree
36	BD*(1)C3-C4		0.022448615	0.565080713 Hartree
37	BD*(1)C3-H12		0.014894695	0.482059750 Hartree
38	BD*(1)C4-C5		0.020678901	0.567258969 Hartree
39	BD*(2)C4-C5		0.371092650	0.024827669 Hartree
40	BD*(1)C4-C9		0.060017786	0.451240492 Hartree
41	BD*(1)C5-C6		0.013197854	0.573255599 Hartree
42	BD*(1)C5-H8		0.014419255	0.459991441 Hartree
43	BD*(1)C6-H7		0.012185415	0.468248752 Hartree
44	BD*(1)C9-O10		0.002915639	0.605586096 Hartree
45	BD*(2)C9-O10		0.107847576	0.012852718 Hartree
46	BD*(1)C9-H11		0.062425780	0.404933821 Hartree
47	RY(1)C1	166	0.004616213	1.258141652 Hartree
48	RY(2)C1	167	0.002168143	0.705250838 Hartree
49	RY(3)C1	168	0.000645675	1.918060647 Hartree
50	RY(4)C1	169	0.000374940	0.713817061 Hartree
51	RY(5)C1	170	0.000125980	1.567394778 Hartree
52	RY(6)C1	171	0.000117062	1.766473282 Hartree
53	RY(7)C1	172	0.000037852	4.182507123 Hartree
54	RY(8)C1	173	0.000003061	2.128759086 Hartree
55	RY(9)C1	174	0.000000090	1.686030665 Hartree
56	RY(10)C1	175	0.000000344	2.333258377 Hartree
57	RY(1)C2	176	0.004633355	1.260045164 Hartree
58	RY(2)C2	177	0.002335710	0.709765963 Hartree
59	RY(3)C2	178	0.000569199	1.908701568 Hartree
60	RY(4)C2	179	0.000341907	0.740085150 Hartree
61	RY(5)C2	180	0.000156615	1.041096142 Hartree
62	RY(6)C2	181	0.000122157	2.321858149 Hartree
63	RY(7)C2	182	0.000045428	4.209196876 Hartree
64	RY(8)C2	183	0.000004437	2.103199651 Hartree
65	RY(9)C2	184	0.000000997	1.683493762 Hartree
66	RY(10)C2	185	0.000000811	2.340728908 Hartree
67	RY(1)C3	186	0.005445190	1.191545991 Hartree
68	RY(2)C3	187	0.003140848	0.816402564 Hartree
69	RY(3)C3	188	0.000648372	1.622455904 Hartree
70	RY(4)C3	189	0.000343910	1.009473546 Hartree
71	RY(5)C3	190	0.000165363	1.230964600 Hartree
72	RY(6)C3	191	0.000085468	2.221484640 Hartree
73	RY(7)C3	192	0.000035802	3.960868022 Hartree
74	RY(8)C3	193	0.000021633	2.361348656 Hartree
75	RY(9)C3	194	0.000002087	1.710290192 Hartree
76	RY(10)C3	195	0.000001601	2.345480428 Hartree
77	RY(1)C4	196	0.005646579	1.284936001 Hartree
78	RY(2)C4	197	0.004320535	1.191134838 Hartree
79	RY(3)C4	198	0.000684592	1.927484432 Hartree
80	RY(4)C4	199	0.000659970	1.308336958 Hartree
81	RY(5)C4	200	0.000448201	0.758008683 Hartree
82	RY(6)C4	201	0.000238698	1.812121180 Hartree
83	RY(7)C4	202	0.000139700	2.724413985 Hartree
84	RY(8)C4	203	0.000076544	3.308671913 Hartree
85	RY(9)C4	204	0.000027095	2.622534564 Hartree
86	RY(10)C4	205	0.000002141	2.328099361 Hartree
87	RY(1)C5	206	0.004697765	1.260599950 Hartree
88	RY(2)C5	207	0.002127601	0.770774284 Hartree
89	RY(3)C5	208	0.000690875	1.845267775 Hartree
90	RY(4)C5	209	0.000424551	0.757698402 Hartree
91	RY(5)C5	210	0.000129145	1.133818570 Hartree
92	RY(6)C5	211	0.000079719	2.259742666 Hartree
93	RY(7)C5	212	0.000039684	3.886598755 Hartree
94	RY(8)C5	213	0.000010614	2.434230194 Hartree
95	RY(9)C5	214	0.000008055	1.720055780 Hartree
96	RY(10)C5	215	0.000003871	2.340857768 Hartree
97	RY(1)C6	216	0.004722763	1.252909358 Hartree
98	RY(2)C6	217	0.002418956	0.703949832 Hartree
99	RY(3)C6	218	0.000563722	1.913729952 Hartree
100	RY(4)C6	219	0.000417058	0.712380305 Hartree
101	RY(5)C6	220	0.000143821	1.140916783 Hartree
102	RY(6)C6	221	0.000112300	2.200543483 Hartree
103	RY(7)C6	222	0.000043623	4.210796057 Hartree
104	RY(8)C6	223	0.000004508	2.129692774 Hartree
105	RY(9)C6	224	0.000001762	2.326939187 Hartree
106	RY(10)C6	225	0.000000096	1.699295468 Hartree
107	RY(1)H7	226	0.000803070	0.562866112 Hartree
108	RY(1)H8	227	0.001390279	0.578047678 Hartree
109	RY(1)C9	228	0.012406179	0.801645308 Hartree
110	RY(2)C9	229	0.004591459	2.012290562 Hartree
111	RY(3)C9	230	0.002023399	1.042760265 Hartree
112	RY(4)C9	231	0.001247674	1.958446218 Hartree
113	RY(5)C9	232	0.000221131	1.279148426 Hartree
114	RY(6)C9	233	0.000076806	3.822563558 Hartree
115	RY(7)C9	234	0.000075337	0.699039561 Hartree
116	RY(8)C9	235	0.000007075	1.767084086 Hartree
117	RY(9)C9	236	0.000002426	2.183614158 Hartree
118	RY(10)C9	237	0.000001306	2.241614318 Hartree
119	RY(1)O10	238	0.002916211	1.145148946 Hartree
120	RY(2)O10	239	0.000388200	1.006940305 Hartree
121	RY(3)O10	240	0.000271734	1.722221941 Hartree
122	RY(4)O10	241	0.000038878	3.001084158 Hartree
123	RY(5)O10	242	0.000016527	1.453868363 Hartree
124	RY(6)O10	243	0.000004063	2.165619750 Hartree
125	RY(7)O10	244	0.000002573	1.858120967 Hartree
126	RY(8)O10	245	0.000000361	2.812066288 Hartree
127	RY(9)O10	246	0.000000035	1.949513535 Hartree
128	RY(10)O10	247	0.000000640	2.008149720 Hartree
129	RY(1)H11	248	0.003446636	0.633407077 Hartree
130	RY(1)H12	249	0.002058155	0.590687281 Hartree
131	RY(1)H13	250	0.000801871	0.565782513 Hartree
132	RY(1)H14	251	0.000782417	0.563549838 Hartree

IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES