WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H6O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-307.464870465 Hartree
Dipole Moment	1.3547 Debye
Server	batch (114230)
CPU time	64.3 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.135274
2	C	-0.133278
3	C	-0.194546
4	C	0.350047
5	C	-0.158374
6	C	-0.134208
7	H	0.130739
8	H	0.138770
9	O	-0.642614
10	H	0.406350
11	H	0.116540
12	H	0.130051
13	H	0.125795

Molecular Orbitals

Display Range		- / 117
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.17734 Hartree
2	-	2	-10.24764 Hartree
3	-	2	-10.19086 Hartree
4	-	2	-10.18887 Hartree
5	-	2	-10.18833 Hartree
6	-	2	-10.18223 Hartree
7	-	2	-10.18107 Hartree
8	-	2	-1.05714 Hartree
9	-	2	-0.84470 Hartree
10	-	2	-0.74478 Hartree
11	-	2	-0.73339 Hartree
12	-	2	-0.62071 Hartree
13	-	2	-0.59819 Hartree
14	-	2	-0.54050 Hartree
15	-	2	-0.49535 Hartree
16	-	2	-0.46147 Hartree
17	-	2	-0.43480 Hartree
18	-	2	-0.42056 Hartree
19	-	2	-0.40285 Hartree
20	-	2	-0.38571 Hartree
21	-	2	-0.35818 Hartree
22	-	2	-0.33706 Hartree
23	-	2	-0.33065 Hartree
24	-	2	-0.24894 Hartree
25	-	2	-0.21895 Hartree
26	-	0	0.00130 Hartree
27	-	0	0.01705 Hartree
28	-	0	0.06862 Hartree
29	-	0	0.09363 Hartree
30	-	0	0.14477 Hartree
31	-	0	0.15673 Hartree
32	-	0	0.16993 Hartree
33	-	0	0.18890 Hartree
34	-	0	0.18956 Hartree
35	-	0	0.24372 Hartree
36	-	0	0.30005 Hartree
37	-	0	0.30562 Hartree
38	-	0	0.34332 Hartree
39	-	0	0.35415 Hartree
40	-	0	0.48313 Hartree
41	-	0	0.51554 Hartree
42	-	0	0.52447 Hartree
43	-	0	0.54906 Hartree
44	-	0	0.56940 Hartree
45	-	0	0.59606 Hartree
46	-	0	0.59956 Hartree
47	-	0	0.60482 Hartree
48	-	0	0.61415 Hartree
49	-	0	0.61830 Hartree
50	-	0	0.62084 Hartree
51	-	0	0.64312 Hartree
52	-	0	0.66471 Hartree
53	-	0	0.67534 Hartree
54	-	0	0.75440 Hartree
55	-	0	0.75797 Hartree
56	-	0	0.83696 Hartree
57	-	0	0.83762 Hartree
58	-	0	0.85256 Hartree
59	-	0	0.86638 Hartree
60	-	0	0.89524 Hartree
61	-	0	0.92810 Hartree
62	-	0	0.93481 Hartree
63	-	0	0.95623 Hartree
64	-	0	0.95753 Hartree
65	-	0	0.99000 Hartree
66	-	0	1.04041 Hartree
67	-	0	1.10019 Hartree
68	-	0	1.11563 Hartree
69	-	0	1.17389 Hartree
70	-	0	1.20394 Hartree
71	-	0	1.25047 Hartree
72	-	0	1.27006 Hartree
73	-	0	1.35932 Hartree
74	-	0	1.37565 Hartree
75	-	0	1.44518 Hartree
76	-	0	1.44598 Hartree
77	-	0	1.46903 Hartree
78	-	0	1.49381 Hartree
79	-	0	1.51436 Hartree
80	-	0	1.67766 Hartree
81	-	0	1.73429 Hartree
82	-	0	1.77077 Hartree
83	-	0	1.79198 Hartree
84	-	0	1.85133 Hartree
85	-	0	1.89864 Hartree
86	-	0	1.92916 Hartree
87	-	0	1.96842 Hartree
88	-	0	1.97287 Hartree
89	-	0	1.97839 Hartree
90	-	0	2.07161 Hartree
91	-	0	2.11743 Hartree
92	-	0	2.13506 Hartree
93	-	0	2.14917 Hartree
94	-	0	2.24808 Hartree
95	-	0	2.25444 Hartree
96	-	0	2.31030 Hartree
97	-	0	2.31229 Hartree
98	-	0	2.40038 Hartree
99	-	0	2.49570 Hartree
100	-	0	2.53528 Hartree
101	-	0	2.57022 Hartree
102	-	0	2.64767 Hartree
103	-	0	2.65911 Hartree
104	-	0	2.71987 Hartree
105	-	0	2.72501 Hartree
106	-	0	2.74508 Hartree
107	-	0	2.83399 Hartree
108	-	0	2.94985 Hartree
109	-	0	3.09955 Hartree
110	-	0	3.41638 Hartree
111	-	0	3.93456 Hartree
112	-	0	4.08839 Hartree
113	-	0	4.11686 Hartree
114	-	0	4.17797 Hartree
115	-	0	4.32961 Hartree
116	-	0	4.40688 Hartree
117	-	0	4.72663 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.27020
2	C	-0.22057
3	C	-0.32081
4	C	0.32434
5	C	-0.28981
6	C	-0.22117
7	H	0.24075
8	H	0.24970
9	O	-0.68775
10	H	0.48519
11	H	0.23089
12	H	0.24026
13	H	0.23920

Natural Atomic Orbitals

Display Range		- / 117
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997875	-10.181066879 Hartree
2	C1 Val(2s)	0.962370723	-0.082968099 Hartree
3	C1 Ryd(3s)	0.000404997	1.284418065 Hartree
4	C1 Ryd(4s)	0.000052350	4.013242613 Hartree
5	C1 Val(2p)	1.058044252	0.010820875 Hartree
6	C1 Ryd(3p)	0.003662891	0.697723013 Hartree
7	C1 Val(2p)	1.197739103	-0.037485010 Hartree
8	C1 Ryd(3p)	0.005022012	1.116293426 Hartree
9	C1 Val(2p)	1.038506500	-0.094504535 Hartree
10	C1 Ryd(3p)	0.001011759	0.630291402 Hartree
11	C1 Ryd(3d)	0.000786187	2.392688506 Hartree
12	C1 Ryd(3d)	0.000493891	1.951768779 Hartree
13	C1 Ryd(3d)	0.000343762	1.808239330 Hartree
14	C1 Ryd(3d)	0.001018370	2.356505599 Hartree
15	C1 Ryd(3d)	0.000749329	2.250080812 Hartree
16	C2 Cor(1s)	1.999997886	-10.190805996 Hartree
17	C2 Val(2s)	0.962410069	-0.087004905 Hartree
18	C2 Ryd(3s)	0.000463605	1.265571660 Hartree
19	C2 Ryd(4s)	0.000059520	4.013433356 Hartree
20	C2 Val(2p)	1.168022456	-0.030438447 Hartree
21	C2 Ryd(3p)	0.004937553	1.021231114 Hartree
22	C2 Val(2p)	1.088275789	-0.004091539 Hartree
23	C2 Ryd(3p)	0.004133824	0.801476733 Hartree
24	C2 Val(2p)	0.988109195	-0.097174879 Hartree
25	C2 Ryd(3p)	0.000627630	0.624346415 Hartree
26	C2 Ryd(3d)	0.000958678	2.364952296 Hartree
27	C2 Ryd(3d)	0.000398830	1.838430675 Hartree
28	C2 Ryd(3d)	0.000576919	1.914877919 Hartree
29	C2 Ryd(3d)	0.000850580	2.381926681 Hartree
30	C2 Ryd(3d)	0.000752103	2.247237571 Hartree
31	C3 Cor(1s)	1.999997813	-10.188341115 Hartree
32	C3 Val(2s)	0.964912920	-0.094292202 Hartree
33	C3 Ryd(3s)	0.000499199	1.178387112 Hartree
34	C3 Ryd(4s)	0.000084605	4.127341406 Hartree
35	C3 Val(2p)	1.152949044	-0.039311532 Hartree
36	C3 Ryd(3p)	0.003824163	1.028436077 Hartree
37	C3 Val(2p)	1.110103352	-0.018587376 Hartree
38	C3 Ryd(3p)	0.004404227	0.813821590 Hartree
39	C3 Val(2p)	1.079802108	-0.106983201 Hartree
40	C3 Ryd(3p)	0.000792001	0.625697186 Hartree
41	C3 Ryd(3d)	0.001051456	2.362975146 Hartree
42	C3 Ryd(3d)	0.000421446	1.838848707 Hartree
43	C3 Ryd(3d)	0.000455309	1.904790791 Hartree
44	C3 Ryd(3d)	0.000703550	2.378803346 Hartree
45	C3 Ryd(3d)	0.000808804	2.259279852 Hartree
46	C4 Cor(1s)	1.999997432	-10.247614407 Hartree
47	C4 Val(2s)	0.840382855	-0.072930411 Hartree
48	C4 Ryd(3s)	0.001192798	1.195253306 Hartree
49	C4 Ryd(4s)	0.000124863	3.995820031 Hartree
50	C4 Val(2p)	1.087253258	-0.007631279 Hartree
51	C4 Ryd(3p)	0.003964994	0.899059045 Hartree
52	C4 Val(2p)	0.755682222	0.007517939 Hartree
53	C4 Ryd(3p)	0.006884523	0.920485776 Hartree
54	C4 Val(2p)	0.973471781	-0.105859371 Hartree
55	C4 Ryd(3p)	0.000559957	0.649828934 Hartree
56	C4 Ryd(3d)	0.001357224	2.482761024 Hartree
57	C4 Ryd(3d)	0.000666414	1.933536746 Hartree
58	C4 Ryd(3d)	0.001921161	1.972477785 Hartree
59	C4 Ryd(3d)	0.001652537	2.435309526 Hartree
60	C4 Ryd(3d)	0.000550136	2.327066822 Hartree
61	C5 Cor(1s)	1.999997761	-10.182220610 Hartree
62	C5 Val(2s)	0.966603783	-0.086805436 Hartree
63	C5 Ryd(3s)	0.000549973	1.221763988 Hartree
64	C5 Ryd(4s)	0.000065827	4.087370089 Hartree
65	C5 Val(2p)	1.157479322	-0.032527627 Hartree
66	C5 Ryd(3p)	0.004260043	1.008029583 Hartree
67	C5 Val(2p)	1.105395433	-0.006759042 Hartree
68	C5 Ryd(3p)	0.004676360	0.847023345 Hartree
69	C5 Val(2p)	1.046465847	-0.097777165 Hartree
70	C5 Ryd(3p)	0.000912513	0.631508504 Hartree
71	C5 Ryd(3d)	0.001050348	2.371706301 Hartree
72	C5 Ryd(3d)	0.000433880	1.846526694 Hartree
73	C5 Ryd(3d)	0.000451302	1.910494698 Hartree
74	C5 Ryd(3d)	0.000687708	2.384530605 Hartree
75	C5 Ryd(3d)	0.000779436	2.262530421 Hartree
76	C6 Cor(1s)	1.999997886	-10.188834654 Hartree
77	C6 Val(2s)	0.964176660	-0.085710433 Hartree
78	C6 Ryd(3s)	0.000417019	1.279487011 Hartree
79	C6 Ryd(4s)	0.000060974	4.008597282 Hartree
80	C6 Val(2p)	1.167662912	-0.028928981 Hartree
81	C6 Ryd(3p)	0.004794982	1.031857824 Hartree
82	C6 Val(2p)	1.090581973	-0.000988433 Hartree
83	C6 Ryd(3p)	0.004051139	0.798637066 Hartree
84	C6 Val(2p)	0.985308252	-0.095326094 Hartree
85	C6 Ryd(3p)	0.000571044	0.627280410 Hartree
86	C6 Ryd(3d)	0.000967227	2.369098735 Hartree
87	C6 Ryd(3d)	0.000389950	1.836674634 Hartree
88	C6 Ryd(3d)	0.000590977	1.920230558 Hartree
89	C6 Ryd(3d)	0.000851638	2.383990300 Hartree
90	C6 Ryd(3d)	0.000751664	2.249984956 Hartree
91	H7 Val(1s)	0.758460932	0.109291443 Hartree
92	H7 Ryd(2s)	0.000792673	0.589135883 Hartree
93	H8 Val(1s)	0.749209431	0.113233647 Hartree
94	H8 Ryd(2s)	0.001085859	0.599350548 Hartree
95	O9 Cor(1s)	1.999998595	-19.177309925 Hartree
96	O9 Val(2s)	1.662780843	-0.731563053 Hartree
97	O9 Ryd(3s)	0.000361921	2.168324438 Hartree
98	O9 Ryd(4s)	0.000032362	3.503935378 Hartree
99	O9 Val(2p)	1.647023675	-0.308709018 Hartree
100	O9 Ryd(3p)	0.001002042	1.295181496 Hartree
101	O9 Val(2p)	1.491410209	-0.294920955 Hartree
102	O9 Ryd(3p)	0.001817200	1.098892168 Hartree
103	O9 Val(2p)	1.872889100	-0.309625660 Hartree
104	O9 Ryd(3p)	0.001238033	0.959806319 Hartree
105	O9 Ryd(3d)	0.001793178	2.136861359 Hartree
106	O9 Ryd(3d)	0.001468074	1.735897217 Hartree
107	O9 Ryd(3d)	0.001122366	1.935992010 Hartree
108	O9 Ryd(3d)	0.003060640	2.488273936 Hartree
109	O9 Ryd(3d)	0.001752564	2.164775839 Hartree
110	H10 Val(1s)	0.513391882	0.130451723 Hartree
111	H10 Ryd(2s)	0.001422602	0.650566336 Hartree
112	H11 Val(1s)	0.768071641	0.085151533 Hartree
113	H11 Ryd(2s)	0.001041679	0.599973016 Hartree
114	H12 Val(1s)	0.758925800	0.106244603 Hartree
115	H12 Ryd(2s)	0.000813147	0.585870607 Hartree
116	H13 Val(1s)	0.760053116	0.110354238 Hartree
117	H13 Ryd(2s)	0.000745814	0.589329643 Hartree

Natural Hybrid Orbitals

Display Range		- / 117
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997875	-10.181066879 Hartree
2	CR(1)C2 s(100.00%)	1.999997886	-10.190805996 Hartree
3	CR(1)C3 s(100.00%)	1.999997813	-10.188341115 Hartree
4	CR(1)C4 s(100.00%)	1.999997432	-10.247614407 Hartree
5	CR(1)C5 s(100.00%)	1.999997761	-10.182220610 Hartree
6	CR(1)C6 s(100.00%)	1.999997886	-10.188834654 Hartree
7	CR(1)O9 s(100.00%)	1.999998595	-19.177309925 Hartree
8	LP(1)O9 s(45.24%)p1.21(54.69%)d0.00(0.08%)	1.980243622	-0.513096644 Hartree
9	LP(2)O9 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.875471214	-0.311664366 Hartree
10	BD(1)C1(C2) 1s(35.29%)p1.83(64.64%)d0.00(0.06%)	0.992499607	0.009346854 Hartree
11	BD(1)C2(C1) 2s(35.87%)p1.79(64.07%)d0.00(0.06%)	1.002659470	0.004166250 Hartree
12	BD(2)C1(C2) 1s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.039152727	-0.095694468 Hartree
13	BD(2)C2(C1) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.988548618	-0.098043199 Hartree
14	BD(1)C1(C6) 1s(35.25%)p1.83(64.69%)d0.00(0.06%)	0.995000151	0.007850969 Hartree
15	BD(1)C6(C1) 6s(35.69%)p1.80(64.25%)d0.00(0.06%)	1.000758799	0.004634005 Hartree
16	BD(1)C1(H13) 1s(29.37%)p2.40(70.55%)d0.00(0.07%)	1.235505632	-0.109046367 Hartree
17	BD(1)H13(C1) 13s(100.00%)	0.760052461	0.110852212 Hartree
18	BD(1)C2(C3) 2s(35.23%)p1.84(64.71%)d0.00(0.06%)	0.984933557	0.005720130 Hartree
19	BD(1)C3(C2) 3s(36.49%)p1.74(63.45%)d0.00(0.06%)	1.006601690	-0.001413783 Hartree
20	BD(1)C2(H12) 2s(28.82%)p2.47(71.11%)d0.00(0.08%)	1.236132958	-0.113666032 Hartree
21	BD(1)H12(C2) 12s(100.00%)	0.758924937	0.106817608 Hartree
22	BD(1)C3(C4) 3s(34.65%)p1.88(65.28%)d0.00(0.07%)	1.000754649	-0.012443631 Hartree
23	BD(1)C4(C3) 4s(37.84%)p1.64(62.11%)d0.00(0.05%)	1.007068456	-0.021062904 Hartree
24	BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.080363329	-0.107827424 Hartree
25	BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.973681451	-0.106709919 Hartree
26	BD(1)C3(H11) 3s(28.77%)p2.47(71.16%)d0.00(0.08%)	1.225185158	-0.121449758 Hartree
27	BD(1)H11(C3) 11s(100.00%)	0.768070303	0.085861426 Hartree
28	BD(1)C4(C5) 4s(37.00%)p1.70(62.95%)d0.00(0.05%)	1.009278315	-0.018913337 Hartree
29	BD(1)C5(C4) 5s(34.27%)p1.92(65.65%)d0.00(0.07%)	0.990414962	-0.003898549 Hartree
30	BD(1)C4(O9) 4s(24.93%)p3.00(74.89%)d0.01(0.18%)	0.671654883	-0.018468464 Hartree
31	BD(1)O9(C4) 9s(34.41%)p1.90(65.44%)d0.00(0.14%)	1.346203293	-0.415718533 Hartree
32	BD(1)C5(C6) 5s(36.19%)p1.76(63.75%)d0.00(0.06%)	1.000325247	0.007328057 Hartree
33	BD(1)C6(C5) 6s(35.46%)p1.82(64.48%)d0.00(0.06%)	0.990072596	0.008401324 Hartree
34	BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.047102533	-0.098629579 Hartree
35	BD(2)C6(C5) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.985757719	-0.096185556 Hartree
36	BD(1)C5(H8) 5s(29.46%)p2.39(70.47%)d0.00(0.07%)	1.243440421	-0.111992739 Hartree
37	BD(1)H8(C5) 8s(100.00%)	0.749207652	0.114071008 Hartree
38	BD(1)C6(H7) 6s(28.77%)p2.47(71.15%)d0.00(0.08%)	1.236525512	-0.111233222 Hartree
39	BD(1)H7(C6) 7s(100.00%)	0.758460061	0.109868048 Hartree
40	BD(1)O9(H10) 9s(20.30%)p3.92(79.50%)d0.01(0.20%)	1.483344193	-0.406096797 Hartree
41	BD(1)H10(O9) 10s(100.00%)	0.513381492	0.133470305 Hartree
42	RY(1)C1 s(0.09%)p99.99(92.78%)d82.63(7.14%)	0.004677501	1.255982096 Hartree
43	RY(2)C1 s(0.01%)p1.00(98.43%)d0.02(1.56%)	0.001951585	0.725580128 Hartree
44	RY(3)C1 s(0.00%)p1.00(76.02%)d0.32(23.98%)	0.000642557	0.913231005 Hartree
45	RY(4)C1 s(0.00%)p1.00(15.62%)d5.40(84.38%)	0.000560130	1.738438840 Hartree
46	RY(5)C1 s(2.87%)p0.56(1.61%)d33.32(95.52%)	0.000108248	2.322608439 Hartree
47	RY(6)C1 s(92.46%)p0.00(0.04%)d0.08(7.49%)	0.000076630	1.796374501 Hartree
48	RY(7)C1 s(92.69%)p0.01(0.51%)d0.07(6.80%)	0.000027739	3.354109360 Hartree
49	RY(8)C1 s(6.67%)p0.81(5.44%)d13.18(87.89%)	0.000001947	2.382576366 Hartree
50	RY(9)C1 s(0.00%)p1.00(8.40%)d10.90(91.60%)	0.000000499	1.739819599 Hartree
51	RY(10)C1 s(5.30%)p0.25(1.31%)d17.62(93.39%)	0.000001175	2.255937453 Hartree
52	RY(1)C2 s(0.17%)p99.99(92.45%)d43.52(7.38%)	0.004636909	1.267511050 Hartree
53	RY(2)C2 s(0.01%)p99.99(98.69%)d99.99(1.30%)	0.002220824	0.724029786 Hartree
54	RY(3)C2 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000785934	1.952540871 Hartree
55	RY(4)C2 s(0.00%)p1.00(89.29%)d0.12(10.71%)	0.000373120	0.718845472 Hartree
56	RY(5)C2 s(70.53%)p0.01(0.36%)d0.41(29.12%)	0.000140991	1.470735420 Hartree
57	RY(6)C2 s(29.21%)p0.04(1.12%)d2.38(69.67%)	0.000092917	2.024387437 Hartree
58	RY(7)C2 s(94.89%)p0.00(0.33%)d0.05(4.78%)	0.000037204	4.037894228 Hartree
59	RY(8)C2 s(4.68%)p1.50(7.03%)d18.85(88.29%)	0.000006141	2.297297046 Hartree
60	RY(9)C2 s(0.00%)p1.00(10.65%)d8.39(89.35%)	0.000004902	1.707136986 Hartree
61	RY(10)C2 s(0.59%)p0.25(0.15%)d99.99(99.26%)	0.000003204	2.256219205 Hartree
62	RY(1)C3 s(0.14%)p99.99(94.15%)d40.06(5.71%)	0.004084445	1.207978930 Hartree
63	RY(2)C3 s(0.05%)p99.99(97.48%)d49.26(2.47%)	0.002319843	0.789895961 Hartree
64	RY(3)C3 s(0.00%)p1.00(7.28%)d12.73(92.72%)	0.000599605	1.847106024 Hartree
65	RY(4)C3 s(0.00%)p1.00(86.12%)d0.16(13.88%)	0.000492117	0.770798253 Hartree
66	RY(5)C3 s(80.52%)p0.00(0.14%)d0.24(19.34%)	0.000245920	1.406874093 Hartree
67	RY(6)C3 s(19.63%)p0.01(0.25%)d4.08(80.12%)	0.000089995	2.265074147 Hartree
68	RY(7)C3 s(53.93%)p0.06(3.23%)d0.79(42.83%)	0.000045811	3.106272047 Hartree
69	RY(8)C3 s(0.00%)p1.00(6.64%)d14.06(93.36%)	0.000015812	1.752276629 Hartree
70	RY(9)C3 s(44.65%)p0.11(4.86%)d1.13(50.49%)	0.000013352	3.036107649 Hartree
71	RY(10)C3 s(1.17%)p0.00(0.00%)d84.28(98.83%)	0.000000459	2.319957764 Hartree
72	RY(1)C4 s(2.81%)p33.96(95.48%)d0.61(1.71%)	0.006336901	0.933446269 Hartree
73	RY(2)C4 s(2.97%)p26.61(79.13%)d6.02(17.90%)	0.002696918	1.228485323 Hartree
74	RY(3)C4 s(0.00%)p1.00(1.51%)d65.28(98.49%)	0.001986191	1.952734183 Hartree
75	RY(4)C4 s(38.14%)p0.06(2.33%)d1.56(59.53%)	0.001348670	1.961018057 Hartree
76	RY(5)C4 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000798625	1.931026742 Hartree
77	RY(6)C4 s(13.60%)p1.46(19.92%)d4.89(66.49%)	0.000497729	1.941164155 Hartree
78	RY(7)C4 s(0.00%)p1.00(98.47%)d0.02(1.53%)	0.000153046	0.672933088 Hartree
79	RY(8)C4 s(72.82%)p0.01(0.48%)d0.37(26.70%)	0.000135853	2.446121749 Hartree
80	RY(9)C4 s(65.22%)p0.04(2.59%)d0.49(32.19%)	0.000027300	3.389247216 Hartree
81	RY(10)C4 s(4.66%)p0.03(0.13%)d20.41(95.20%)	0.000000385	2.341673714 Hartree
82	RY(1)C5 s(0.15%)p99.99(94.05%)d37.55(5.79%)	0.004594273	1.228486626 Hartree
83	RY(2)C5 s(0.01%)p1.00(97.57%)d0.02(2.42%)	0.002458300	0.787637644 Hartree
84	RY(3)C5 s(0.00%)p1.00(93.44%)d0.07(6.56%)	0.000600599	0.694638082 Hartree
85	RY(4)C5 s(0.00%)p1.00(3.20%)d30.20(96.80%)	0.000534738	1.905493199 Hartree
86	RY(5)C5 s(94.65%)p0.00(0.16%)d0.05(5.20%)	0.000180380	1.173032398 Hartree
87	RY(6)C5 s(7.64%)p0.27(2.04%)d11.82(90.32%)	0.000091617	2.384154257 Hartree
88	RY(7)C5 s(88.87%)p0.00(0.10%)d0.12(11.02%)	0.000033058	3.965518173 Hartree
89	RY(8)C5 s(0.00%)p1.00(3.40%)d28.40(96.60%)	0.000025671	1.789251030 Hartree
90	RY(9)C5 s(4.06%)p1.35(5.48%)d22.29(90.46%)	0.000008378	2.224866589 Hartree
91	RY(10)C5 s(4.70%)p0.15(0.72%)d20.14(94.59%)	0.000001598	2.401729770 Hartree
92	RY(1)C6 s(0.14%)p99.99(92.34%)d55.06(7.52%)	0.004544120	1.274234342 Hartree
93	RY(2)C6 s(0.02%)p99.99(98.60%)d85.91(1.38%)	0.002139742	0.729212768 Hartree
94	RY(3)C6 s(0.00%)p1.00(0.29%)d99.99(99.71%)	0.000781597	1.952843945 Hartree
95	RY(4)C6 s(0.00%)p1.00(87.28%)d0.15(12.72%)	0.000318423	0.742809345 Hartree
96	RY(5)C6 s(89.00%)p0.00(0.08%)d0.12(10.92%)	0.000120874	1.392722945 Hartree
97	RY(6)C6 s(8.79%)p0.16(1.37%)d10.23(89.85%)	0.000113743	2.237592236 Hartree
98	RY(7)C6 s(96.00%)p0.00(0.30%)d0.04(3.70%)	0.000034309	3.918270980 Hartree
99	RY(8)C6 s(1.33%)p2.28(3.04%)d71.65(95.63%)	0.000005546	2.173750286 Hartree
100	RY(9)C6 s(0.00%)p1.00(12.48%)d7.01(87.52%)	0.000002484	1.689391773 Hartree
101	RY(10)C6 s(4.82%)p0.91(4.39%)d18.85(90.79%)	0.000000946	2.378439662 Hartree
102	RY(1)H7 s(100.00%)	0.000793545	0.588559278 Hartree
103	RY(1)H8 s(100.00%)	0.001087639	0.598513187 Hartree
104	RY(1)O9 s(0.00%)p1.00(87.47%)d0.14(12.53%)	0.001227458	1.023396819 Hartree
105	RY(2)O9 s(6.25%)p13.12(82.04%)d1.87(11.71%)	0.001107076	1.231399987 Hartree
106	RY(3)O9 s(74.14%)p0.33(24.41%)d0.02(1.45%)	0.000085392	1.861151715 Hartree
107	RY(4)O9 s(10.51%)p6.08(63.91%)d2.43(25.58%)	0.000031212	1.545688599 Hartree
108	RY(5)O9 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000015004	1.736797940 Hartree
109	RY(6)O9 s(6.50%)p3.33(21.61%)d11.07(71.90%)	0.000013296	1.969713073 Hartree
110	RY(7)O9 s(9.15%)p0.56(5.17%)d9.37(85.69%)	0.000004897	2.424575814 Hartree
111	RY(8)O9 s(0.00%)p1.00(12.41%)d7.06(87.59%)	0.000003896	1.873539495 Hartree
112	RY(9)O9 s(90.71%)p0.03(2.99%)d0.07(6.31%)	0.000000328	3.362087533 Hartree
113	RY(10)O9 s(2.80%)p0.09(0.26%)d34.60(96.94%)	0.000001323	2.461346841 Hartree
114	RY(1)H10 s(100.00%)	0.001432991	0.647547754 Hartree
115	RY(1)H11 s(100.00%)	0.001043017	0.599263122 Hartree
116	RY(1)H12 s(100.00%)	0.000814010	0.585297603 Hartree
117	RY(1)H13 s(100.00%)	0.000746469	0.588831669 Hartree

Natural Bond Orbitals

Display Range		- / 117
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	2772	1.999997875	-10.181066879 Hartree
2	CR(1)C2	2773	1.999997886	-10.190805996 Hartree
3	CR(1)C3	2774	1.999997813	-10.188341115 Hartree
4	CR(1)C4	2775	1.999997432	-10.247614407 Hartree
5	CR(1)C5	2776	1.999997761	-10.182220610 Hartree
6	CR(1)C6	2777	1.999997886	-10.188834654 Hartree
7	CR(1)O9	2778	1.999998595	-19.177309925 Hartree
8	LP(1)O9	2779	1.980243622	-0.513096644 Hartree
9	LP(2)O9	2780	1.875471214	-0.311664366 Hartree
10	BD(1)C1-C2	2781, 2782	1.980633141	-0.575901000 Hartree
11	BD(2)C1-C2	2783, 2784	1.681791134	-0.237205201 Hartree
12	BD(1)C1-C6	2785, 2786	1.980965110	-0.573981476 Hartree
13	BD(1)C1-H13	2787, 2788	1.983460499	-0.476833568 Hartree
14	BD(1)C2-C3	2789, 2790	1.976938545	-0.580516000 Hartree
15	BD(1)C2-H12	2791, 2792	1.982954422	-0.481199479 Hartree
16	BD(1)C3-C4	2793, 2794	1.981524383	-0.600615231 Hartree
17	BD(2)C3-C4	2795, 2796	1.659775576	-0.249178858 Hartree
18	BD(1)C3-H11	2797, 2798	1.980445214	-0.489921173 Hartree
19	BD(1)C4-C5	2799, 2800	1.975121880	-0.591684612 Hartree
20	BD(1)C4-O9	2801, 2802	1.994925262	-0.793372512 Hartree
21	BD(1)C5-C6	2803, 2804	1.977547274	-0.578160005 Hartree
22	BD(2)C5-C6	2805, 2806	1.698368467	-0.238903576 Hartree
23	BD(1)C5-H8	2807, 2808	1.980655403	-0.476745380 Hartree
24	BD(1)C6-H7	2809, 2810	1.982906114	-0.478531148 Hartree
25	BD(1)O9-H10	2811, 2812	1.988835683	-0.685756099 Hartree
26	BD*(1)C1-C2		0.014525937	0.589414104 Hartree
27	BD*(2)C1-C2		0.345910211	0.043467534 Hartree
28	BD*(1)C1-C6		0.014793841	0.586466450 Hartree
29	BD*(1)C1-H13		0.012097593	0.478639412 Hartree
30	BD*(1)C2-C3		0.014596702	0.584822347 Hartree
31	BD*(1)C2-H12		0.012103474	0.474351054 Hartree
32	BD*(1)C3-C4		0.026298722	0.567108696 Hartree
33	BD*(2)C3-C4		0.394269204	0.034641515 Hartree
34	BD*(1)C3-H11		0.012810247	0.454332841 Hartree
35	BD*(1)C4-C5		0.024571397	0.568872726 Hartree
36	BD*(1)C4-O9		0.022932914	0.359185515 Hartree
37	BD*(1)C5-C6		0.012850569	0.593889385 Hartree
38	BD*(2)C5-C6		0.334491785	0.044088441 Hartree
39	BD*(1)C5-H8		0.011992670	0.478823649 Hartree
40	BD*(1)C6-H7		0.012079459	0.477165975 Hartree
41	BD*(1)O9-H10		0.007890002	0.413129607 Hartree
42	RY(1)C1	2813	0.004677501	1.255982096 Hartree
43	RY(2)C1	2814	0.001951585	0.725580128 Hartree
44	RY(3)C1	2815	0.000642557	0.913231005 Hartree
45	RY(4)C1	2816	0.000560130	1.738438840 Hartree
46	RY(5)C1	2817	0.000108248	2.322608439 Hartree
47	RY(6)C1	2818	0.000076630	1.796374501 Hartree
48	RY(7)C1	2819	0.000027739	3.354109360 Hartree
49	RY(8)C1	2820	0.000001947	2.382576366 Hartree
50	RY(9)C1	2821	0.000000499	1.739819599 Hartree
51	RY(10)C1	2822	0.000001175	2.255937453 Hartree
52	RY(1)C2	2823	0.004636909	1.267511050 Hartree
53	RY(2)C2	2824	0.002220824	0.724029786 Hartree
54	RY(3)C2	2825	0.000785934	1.952540871 Hartree
55	RY(4)C2	2826	0.000373120	0.718845472 Hartree
56	RY(5)C2	2827	0.000140991	1.470735420 Hartree
57	RY(6)C2	2828	0.000092917	2.024387437 Hartree
58	RY(7)C2	2829	0.000037204	4.037894228 Hartree
59	RY(8)C2	2830	0.000006141	2.297297046 Hartree
60	RY(9)C2	2831	0.000004902	1.707136986 Hartree
61	RY(10)C2	2832	0.000003204	2.256219205 Hartree
62	RY(1)C3	2833	0.004084445	1.207978930 Hartree
63	RY(2)C3	2834	0.002319843	0.789895961 Hartree
64	RY(3)C3	2835	0.000599605	1.847106024 Hartree
65	RY(4)C3	2836	0.000492117	0.770798253 Hartree
66	RY(5)C3	2837	0.000245920	1.406874093 Hartree
67	RY(6)C3	2838	0.000089995	2.265074147 Hartree
68	RY(7)C3	2839	0.000045811	3.106272047 Hartree
69	RY(8)C3	2840	0.000015812	1.752276629 Hartree
70	RY(9)C3	2841	0.000013352	3.036107649 Hartree
71	RY(10)C3	2842	0.000000459	2.319957764 Hartree
72	RY(1)C4	2843	0.006336901	0.933446269 Hartree
73	RY(2)C4	2844	0.002696918	1.228485323 Hartree
74	RY(3)C4	2845	0.001986191	1.952734183 Hartree
75	RY(4)C4	2846	0.001348670	1.961018057 Hartree
76	RY(5)C4	2847	0.000798625	1.931026742 Hartree
77	RY(6)C4	2848	0.000497729	1.941164155 Hartree
78	RY(7)C4	2849	0.000153046	0.672933088 Hartree
79	RY(8)C4	2850	0.000135853	2.446121749 Hartree
80	RY(9)C4	2851	0.000027300	3.389247216 Hartree
81	RY(10)C4	2852	0.000000385	2.341673714 Hartree
82	RY(1)C5	2853	0.004594273	1.228486626 Hartree
83	RY(2)C5	2854	0.002458300	0.787637644 Hartree
84	RY(3)C5	2855	0.000600599	0.694638082 Hartree
85	RY(4)C5	2856	0.000534738	1.905493199 Hartree
86	RY(5)C5	2857	0.000180380	1.173032398 Hartree
87	RY(6)C5	2858	0.000091617	2.384154257 Hartree
88	RY(7)C5	2859	0.000033058	3.965518173 Hartree
89	RY(8)C5	2860	0.000025671	1.789251030 Hartree
90	RY(9)C5	2861	0.000008378	2.224866589 Hartree
91	RY(10)C5	2862	0.000001598	2.401729770 Hartree
92	RY(1)C6	2863	0.004544120	1.274234342 Hartree
93	RY(2)C6	2864	0.002139742	0.729212768 Hartree
94	RY(3)C6	2865	0.000781597	1.952843945 Hartree
95	RY(4)C6	2866	0.000318423	0.742809345 Hartree
96	RY(5)C6	2867	0.000120874	1.392722945 Hartree
97	RY(6)C6	2868	0.000113743	2.237592236 Hartree
98	RY(7)C6	2869	0.000034309	3.918270980 Hartree
99	RY(8)C6	2870	0.000005546	2.173750286 Hartree
100	RY(9)C6	2871	0.000002484	1.689391773 Hartree
101	RY(10)C6	2872	0.000000946	2.378439662 Hartree
102	RY(1)H7	2873	0.000793545	0.588559278 Hartree
103	RY(1)H8	2874	0.001087639	0.598513187 Hartree
104	RY(1)O9	2875	0.001227458	1.023396819 Hartree
105	RY(2)O9	2876	0.001107076	1.231399987 Hartree
106	RY(3)O9	2877	0.000085392	1.861151715 Hartree
107	RY(4)O9	2878	0.000031212	1.545688599 Hartree
108	RY(5)O9	2879	0.000015004	1.736797940 Hartree
109	RY(6)O9	2880	0.000013296	1.969713073 Hartree
110	RY(7)O9	2881	0.000004897	2.424575814 Hartree
111	RY(8)O9	2882	0.000003896	1.873539495 Hartree
112	RY(9)O9	2883	0.000000328	3.362087533 Hartree
113	RY(10)O9	2884	0.000001323	2.461346841 Hartree
114	RY(1)H10	2885	0.001432991	0.647547754 Hartree
115	RY(1)H11	2886	0.001043017	0.599263122 Hartree
116	RY(1)H12	2887	0.000814010	0.585297603 Hartree
117	RY(1)H13	2888	0.000746469	0.588831669 Hartree

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