WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H2O3
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-379.289544544 Hartree
Dipole Moment	4.0718 Debye
Server	batch (377319)
CPU time	5.2 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.160762
2	C	-0.160762
3	C	0.611997
4	O	-0.459565
5	C	0.611997
6	O	-0.414369
7	O	-0.414369
8	H	0.192917
9	H	0.192917

Molecular Orbitals

Display Range		- / 109
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-19.22791 Hartree
2	B2	2	-19.18059 Hartree
3	A1	2	-19.18059 Hartree
4	B2	2	-10.35456 Hartree
5	A1	2	-10.35454 Hartree
6	A1	2	-10.25823 Hartree
7	B2	2	-10.25735 Hartree
8	A1	2	-1.15244 Hartree
9	B2	2	-1.08985 Hartree
10	A1	2	-1.05184 Hartree
11	A1	2	-0.85820 Hartree
12	B2	2	-0.70966 Hartree
13	B2	2	-0.64282 Hartree
14	A1	2	-0.60602 Hartree
15	A1	2	-0.52414 Hartree
16	B1	2	-0.50820 Hartree
17	B2	2	-0.48820 Hartree
18	A1	2	-0.47201 Hartree
19	B2	2	-0.45191 Hartree
20	A2	2	-0.42645 Hartree
21	A1	2	-0.42009 Hartree
22	B1	2	-0.34700 Hartree
23	B1	2	-0.33141 Hartree
24	A1	2	-0.32676 Hartree
25	B2	2	-0.29928 Hartree
26	A2	0	-0.11708 Hartree
27	B1	0	0.02373 Hartree
28	A2	0	0.05104 Hartree
29	A1	0	0.08976 Hartree
30	B2	0	0.12215 Hartree
31	A1	0	0.14139 Hartree
32	B2	0	0.18412 Hartree
33	A1	0	0.21121 Hartree
34	B2	0	0.27816 Hartree
35	A1	0	0.29611 Hartree
36	B2	0	0.38960 Hartree
37	B2	0	0.39421 Hartree
38	B1	0	0.46756 Hartree
39	A1	0	0.48047 Hartree
40	A1	0	0.49208 Hartree
41	B1	0	0.55423 Hartree
42	A2	0	0.55907 Hartree
43	B2	0	0.58274 Hartree
44	A1	0	0.59879 Hartree
45	B2	0	0.62344 Hartree
46	A2	0	0.63887 Hartree
47	A1	0	0.64856 Hartree
48	B2	0	0.74311 Hartree
49	A1	0	0.75740 Hartree
50	B2	0	0.79813 Hartree
51	A1	0	0.80601 Hartree
52	B2	0	0.84901 Hartree
53	A1	0	0.89711 Hartree
54	B1	0	0.92558 Hartree
55	A1	0	0.95136 Hartree
56	B2	0	0.96293 Hartree
57	B1	0	0.99204 Hartree
58	A2	0	1.01923 Hartree
59	B2	0	1.02252 Hartree
60	A1	0	1.07473 Hartree
61	B2	0	1.12101 Hartree
62	A1	0	1.12772 Hartree
63	A2	0	1.29049 Hartree
64	B1	0	1.31575 Hartree
65	B1	0	1.34277 Hartree
66	B2	0	1.35576 Hartree
67	A2	0	1.41025 Hartree
68	B1	0	1.46618 Hartree
69	B2	0	1.49171 Hartree
70	A1	0	1.50480 Hartree
71	A1	0	1.59357 Hartree
72	A1	0	1.70036 Hartree
73	B1	0	1.73198 Hartree
74	B2	0	1.73920 Hartree
75	B2	0	1.76519 Hartree
76	A1	0	1.76955 Hartree
77	A2	0	1.77833 Hartree
78	B2	0	1.78246 Hartree
79	A1	0	1.79947 Hartree
80	A1	0	1.90513 Hartree
81	A1	0	1.92705 Hartree
82	B1	0	1.97052 Hartree
83	A2	0	2.03892 Hartree
84	B2	0	2.05346 Hartree
85	A1	0	2.10208 Hartree
86	B1	0	2.22301 Hartree
87	A2	0	2.24755 Hartree
88	B2	0	2.27966 Hartree
89	A1	0	2.30504 Hartree
90	A2	0	2.49413 Hartree
91	B2	0	2.50500 Hartree
92	A2	0	2.59191 Hartree
93	B2	0	2.61037 Hartree
94	A1	0	2.61883 Hartree
95	B1	0	2.66433 Hartree
96	B2	0	2.73555 Hartree
97	A1	0	2.79869 Hartree
98	B2	0	2.90846 Hartree
99	A1	0	2.95314 Hartree
100	B2	0	3.00328 Hartree
101	A1	0	3.12272 Hartree
102	B2	0	3.20093 Hartree
103	A1	0	3.93492 Hartree
104	B2	0	3.97143 Hartree
105	A1	0	4.07766 Hartree
106	A1	0	4.31351 Hartree
107	B2	0	4.33410 Hartree
108	A1	0	4.42564 Hartree
109	B2	0	4.78282 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.27732
2	C	-0.27732
3	C	0.78289
4	O	-0.54978
5	C	0.78289
6	O	-0.49909
7	O	-0.49909
8	H	0.26841
9	H	0.26841

Natural Atomic Orbitals

Display Range		- / 109
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996096	-10.257761764 Hartree
2	C1 Val(2s)	1.033387325	-0.186660402 Hartree
3	C1 Ryd(3s)	0.001216764	0.995980662 Hartree
4	C1 Ryd(4s)	0.000081671	4.159442538 Hartree
5	C1 Val(2p)	0.951436432	-0.168048085 Hartree
6	C1 Ryd(3p)	0.000429461	0.560409202 Hartree
7	C1 Val(2p)	1.133296233	-0.079578227 Hartree
8	C1 Ryd(3p)	0.003238758	0.773959726 Hartree
9	C1 Val(2p)	1.145804312	-0.107165476 Hartree
10	C1 Ryd(3p)	0.004283236	0.907966789 Hartree
11	C1 Ryd(3d)	0.000841162	1.848096487 Hartree
12	C1 Ryd(3d)	0.000306768	1.756274398 Hartree
13	C1 Ryd(3d)	0.001074978	2.243381540 Hartree
14	C1 Ryd(3d)	0.000808681	2.289326850 Hartree
15	C1 Ryd(3d)	0.001119641	2.223460544 Hartree
16	C2 Cor(1s)	1.999996096	-10.257761764 Hartree
17	C2 Val(2s)	1.033387325	-0.186660402 Hartree
18	C2 Ryd(3s)	0.001216764	0.995980662 Hartree
19	C2 Ryd(4s)	0.000081671	4.159442538 Hartree
20	C2 Val(2p)	0.951436432	-0.168048085 Hartree
21	C2 Ryd(3p)	0.000429461	0.560409202 Hartree
22	C2 Val(2p)	1.133296233	-0.079578227 Hartree
23	C2 Ryd(3p)	0.003238758	0.773959726 Hartree
24	C2 Val(2p)	1.145804312	-0.107165476 Hartree
25	C2 Ryd(3p)	0.004283236	0.907966789 Hartree
26	C2 Ryd(3d)	0.000841162	1.848096487 Hartree
27	C2 Ryd(3d)	0.000306768	1.756274398 Hartree
28	C2 Ryd(3d)	0.001074978	2.243381540 Hartree
29	C2 Ryd(3d)	0.000808681	2.289326850 Hartree
30	C2 Ryd(3d)	0.001119641	2.223460544 Hartree
31	C3 Cor(1s)	1.999995046	-10.354514950 Hartree
32	C3 Val(2s)	0.798148110	-0.148770484 Hartree
33	C3 Ryd(3s)	0.006177195	1.248572038 Hartree
34	C3 Ryd(4s)	0.000353534	3.428022004 Hartree
35	C3 Val(2p)	0.793731418	-0.163936909 Hartree
36	C3 Ryd(3p)	0.000963851	0.549739071 Hartree
37	C3 Val(2p)	0.707691989	0.028344794 Hartree
38	C3 Ryd(3p)	0.015764049	0.778999599 Hartree
39	C3 Val(2p)	0.874145752	-0.048383738 Hartree
40	C3 Ryd(3p)	0.009373615	0.673239514 Hartree
41	C3 Ryd(3d)	0.002733912	2.111471769 Hartree
42	C3 Ryd(3d)	0.000908327	1.892616105 Hartree
43	C3 Ryd(3d)	0.003664544	2.516734231 Hartree
44	C3 Ryd(3d)	0.001501041	2.466905899 Hartree
45	C3 Ryd(3d)	0.001953317	2.344496771 Hartree
46	O4 Cor(1s)	1.999997959	-19.227855296 Hartree
47	O4 Val(2s)	1.659308239	-0.767701954 Hartree
48	O4 Ryd(3s)	0.001208616	1.951717412 Hartree
49	O4 Ryd(4s)	0.000027262	3.949152562 Hartree
50	O4 Val(2p)	1.751696703	-0.350031936 Hartree
51	O4 Ryd(3p)	0.000725381	0.997611971 Hartree
52	O4 Val(2p)	1.395303912	-0.326196328 Hartree
53	O4 Ryd(3p)	0.000490379	1.464836430 Hartree
54	O4 Val(2p)	1.728049325	-0.364775974 Hartree
55	O4 Ryd(3p)	0.001354917	1.160207586 Hartree
56	O4 Ryd(3d)	0.000156105	1.877601427 Hartree
57	O4 Ryd(3d)	0.003497418	1.817393560 Hartree
58	O4 Ryd(3d)	0.003938221	2.527441672 Hartree
59	O4 Ryd(3d)	0.000795130	2.178108263 Hartree
60	O4 Ryd(3d)	0.003234314	2.007676095 Hartree
61	C5 Cor(1s)	1.999995046	-10.354514950 Hartree
62	C5 Val(2s)	0.798148110	-0.148770484 Hartree
63	C5 Ryd(3s)	0.006177195	1.248572038 Hartree
64	C5 Ryd(4s)	0.000353534	3.428022004 Hartree
65	C5 Val(2p)	0.793731418	-0.163936909 Hartree
66	C5 Ryd(3p)	0.000963851	0.549739071 Hartree
67	C5 Val(2p)	0.707691989	0.028344794 Hartree
68	C5 Ryd(3p)	0.015764049	0.778999599 Hartree
69	C5 Val(2p)	0.874145752	-0.048383738 Hartree
70	C5 Ryd(3p)	0.009373615	0.673239514 Hartree
71	C5 Ryd(3d)	0.002733912	2.111471769 Hartree
72	C5 Ryd(3d)	0.000908327	1.892616105 Hartree
73	C5 Ryd(3d)	0.003664544	2.516734231 Hartree
74	C5 Ryd(3d)	0.001501041	2.466905899 Hartree
75	C5 Ryd(3d)	0.001953317	2.344496771 Hartree
76	O6 Cor(1s)	1.999997484	-19.180474101 Hartree
77	O6 Val(2s)	1.698459194	-0.695630147 Hartree
78	O6 Ryd(3s)	0.000991815	2.240820752 Hartree
79	O6 Ryd(4s)	0.000038930	3.547236455 Hartree
80	O6 Val(2p)	1.365551022	-0.273455275 Hartree
81	O6 Ryd(3p)	0.000691830	0.994712344 Hartree
82	O6 Val(2p)	1.618753078	-0.311478431 Hartree
83	O6 Ryd(3p)	0.000614597	1.274061764 Hartree
84	O6 Val(2p)	1.797758720	-0.289078165 Hartree
85	O6 Ryd(3p)	0.001307008	1.162988636 Hartree
86	O6 Ryd(3d)	0.003692947	1.946144786 Hartree
87	O6 Ryd(3d)	0.000675067	1.808365694 Hartree
88	O6 Ryd(3d)	0.004466464	2.256293713 Hartree
89	O6 Ryd(3d)	0.003814683	2.300782824 Hartree
90	O6 Ryd(3d)	0.002278986	1.983064980 Hartree
91	O7 Cor(1s)	1.999997484	-19.180474101 Hartree
92	O7 Val(2s)	1.698459194	-0.695630147 Hartree
93	O7 Ryd(3s)	0.000991815	2.240820752 Hartree
94	O7 Ryd(4s)	0.000038930	3.547236455 Hartree
95	O7 Val(2p)	1.365551022	-0.273455275 Hartree
96	O7 Ryd(3p)	0.000691830	0.994712344 Hartree
97	O7 Val(2p)	1.618753078	-0.311478431 Hartree
98	O7 Ryd(3p)	0.000614597	1.274061764 Hartree
99	O7 Val(2p)	1.797758720	-0.289078165 Hartree
100	O7 Ryd(3p)	0.001307008	1.162988636 Hartree
101	O7 Ryd(3d)	0.003692947	1.946144786 Hartree
102	O7 Ryd(3d)	0.000675067	1.808365694 Hartree
103	O7 Ryd(3d)	0.004466464	2.256293713 Hartree
104	O7 Ryd(3d)	0.003814683	2.300782824 Hartree
105	O7 Ryd(3d)	0.002278986	1.983064980 Hartree
106	H8 Val(1s)	0.731007693	0.076071040 Hartree
107	H8 Ryd(2s)	0.000581323	0.517239927 Hartree
108	H9 Val(1s)	0.731007693	0.076071040 Hartree
109	H9 Ryd(2s)	0.000581323	0.517239927 Hartree

Natural Hybrid Orbitals

Display Range		- / 109
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996096	-10.257761764 Hartree
2	CR(1)C2 s(100.00%)	1.999996096	-10.257761764 Hartree
3	CR(1)C3 s(100.00%)	1.999995046	-10.354514950 Hartree
4	CR(1)O4 s(100.00%)	1.999997959	-19.227855296 Hartree
5	CR(1)C5 s(100.00%)	1.999995046	-10.354514950 Hartree
6	CR(1)O6 s(100.00%)	1.999997484	-19.180474101 Hartree
7	CR(1)O7 s(100.00%)	1.999997484	-19.180474101 Hartree
8	LP(1)O4 s(43.35%)p1.30(56.55%)d0.00(0.10%)	1.964011537	-0.543312897 Hartree
9	LP(2)O4 s(0.00%)p1.00(99.81%)d0.00(0.19%)	1.755110098	-0.351712951 Hartree
10	LP(1)O6 s(57.64%)p0.73(42.30%)d0.00(0.06%)	1.977946049	-0.576629650 Hartree
11	LP(2)O6 s(0.08%)p99.99(99.68%)d3.04(0.24%)	1.829236823	-0.288033201 Hartree
12	LP(1)O7 s(57.64%)p0.73(42.30%)d0.00(0.06%)	1.977946049	-0.576629650 Hartree
13	LP(2)O7 s(0.08%)p99.99(99.68%)d3.04(0.24%)	1.829236823	-0.288033201 Hartree
14	BD(1)C1(C2) 1s(37.38%)p1.67(62.54%)d0.00(0.08%)	0.995986245	-0.036475066 Hartree
15	BD(1)C2(C1) 2s(37.38%)p1.67(62.54%)d0.00(0.08%)	0.995986245	-0.036475066 Hartree
16	BD(2)C1(C2) 1s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.952502268	-0.167603519 Hartree
17	BD(2)C2(C1) 2s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.952502268	-0.167603519 Hartree
18	BD(1)C1(C5) 1s(28.54%)p2.50(71.38%)d0.00(0.09%)	1.055604139	-0.129050092 Hartree
19	BD(1)C5(C1) 5s(38.88%)p1.57(61.05%)d0.00(0.07%)	0.999090264	-0.130646516 Hartree
20	BD(1)C1(H9) 1s(33.99%)p1.94(65.95%)d0.00(0.06%)	1.267066015	-0.188641658 Hartree
21	BD(1)H9(C1) 9s(100.00%)	0.731003479	0.077377960 Hartree
22	BD(1)C2(C3) 2s(28.54%)p2.50(71.38%)d0.00(0.09%)	1.055604139	-0.129050092 Hartree
23	BD(1)C3(C2) 3s(38.88%)p1.57(61.05%)d0.00(0.07%)	0.999090264	-0.130646516 Hartree
24	BD(1)C2(H8) 2s(33.99%)p1.94(65.95%)d0.00(0.06%)	1.267066015	-0.188641658 Hartree
25	BD(1)H8(C2) 8s(100.00%)	0.731003479	0.077377960 Hartree
26	BD(1)C3(O4) 3s(25.71%)p2.88(74.05%)d0.01(0.24%)	0.695960913	-0.064822748 Hartree
27	BD(1)O4(C3) 4s(28.30%)p2.53(71.52%)d0.01(0.19%)	1.413319652	-0.457341617 Hartree
28	BD(1)C3(O7) 3s(35.26%)p1.83(64.59%)d0.00(0.15%)	0.692078296	0.067942378 Hartree
29	BD(1)O7(C3) 7s(42.26%)p1.36(57.37%)d0.01(0.37%)	1.319033406	-0.428139577 Hartree
30	BD(2)C3(O7) 3s(0.00%)p1.00(99.78%)d0.00(0.22%)	0.794475583	-0.160879336 Hartree
31	BD(2)O7(C3) 7s(0.00%)p1.00(99.68%)d0.00(0.32%)	1.369914520	-0.273746314 Hartree
32	BD(1)O4(C5) 4s(28.30%)p2.53(71.52%)d0.01(0.19%)	1.413319652	-0.457341617 Hartree
33	BD(1)C5(O4) 5s(25.71%)p2.88(74.05%)d0.01(0.24%)	0.695960913	-0.064822748 Hartree
34	BD(1)C5(O6) 5s(35.26%)p1.83(64.59%)d0.00(0.15%)	0.692078296	0.067942378 Hartree
35	BD(1)O6(C5) 6s(42.26%)p1.36(57.37%)d0.01(0.37%)	1.319033406	-0.428139577 Hartree
36	BD(2)C5(O6) 5s(0.00%)p1.00(99.78%)d0.00(0.22%)	0.794475583	-0.160879336 Hartree
37	BD(2)O6(C5) 6s(0.00%)p1.00(99.68%)d0.00(0.32%)	1.369914520	-0.273746314 Hartree
38	RY(1)C1 s(3.97%)p21.35(84.71%)d2.85(11.32%)	0.003144977	1.192404461 Hartree
39	RY(2)C1 s(6.91%)p13.28(91.78%)d0.19(1.31%)	0.001814894	0.779841263 Hartree
40	RY(3)C1 s(73.93%)p0.08(5.99%)d0.27(20.08%)	0.000484286	1.256922702 Hartree
41	RY(4)C1 s(0.00%)p1.00(61.94%)d0.61(38.06%)	0.000406217	1.038209352 Hartree
42	RY(5)C1 s(21.81%)p0.41(8.93%)d3.18(69.26%)	0.000162419	2.135621324 Hartree
43	RY(6)C1 s(0.00%)p1.00(25.39%)d2.94(74.61%)	0.000061731	1.492190945 Hartree
44	RY(7)C1 s(0.00%)p1.00(12.77%)d6.83(87.23%)	0.000043606	1.633935224 Hartree
45	RY(8)C1 s(72.06%)p0.03(1.93%)d0.36(26.01%)	0.000027310	3.407462961 Hartree
46	RY(9)C1 s(13.14%)p0.10(1.29%)d6.51(85.56%)	0.000016753	2.535548117 Hartree
47	RY(10)C1 s(8.27%)p0.67(5.50%)d10.43(86.24%)	0.000004560	2.266480532 Hartree
48	RY(1)C2 s(3.97%)p21.35(84.71%)d2.85(11.32%)	0.003144977	1.192404461 Hartree
49	RY(2)C2 s(6.91%)p13.28(91.78%)d0.19(1.31%)	0.001814894	0.779841263 Hartree
50	RY(3)C2 s(73.93%)p0.08(5.99%)d0.27(20.08%)	0.000484286	1.256922702 Hartree
51	RY(4)C2 s(0.00%)p1.00(61.94%)d0.61(38.06%)	0.000406217	1.038209352 Hartree
52	RY(5)C2 s(21.81%)p0.41(8.93%)d3.18(69.26%)	0.000162419	2.135621324 Hartree
53	RY(6)C2 s(0.00%)p1.00(25.39%)d2.94(74.61%)	0.000061731	1.492190945 Hartree
54	RY(7)C2 s(0.00%)p1.00(12.77%)d6.83(87.23%)	0.000043606	1.633935224 Hartree
55	RY(8)C2 s(72.06%)p0.03(1.93%)d0.36(26.01%)	0.000027310	3.407462962 Hartree
56	RY(9)C2 s(13.14%)p0.10(1.29%)d6.51(85.56%)	0.000016753	2.535548116 Hartree
57	RY(10)C2 s(8.27%)p0.67(5.50%)d10.43(86.24%)	0.000004560	2.266480532 Hartree
58	RY(1)C3 s(16.54%)p5.04(83.37%)d0.01(0.08%)	0.016013972	0.757306113 Hartree
59	RY(2)C3 s(2.10%)p30.25(63.49%)d16.40(34.41%)	0.010433247	1.341310821 Hartree
60	RY(3)C3 s(17.47%)p1.08(18.83%)d3.65(63.71%)	0.002969624	1.986698980 Hartree
61	RY(4)C3 s(0.00%)p1.00(0.63%)d99.99(99.37%)	0.002867862	2.101628716 Hartree
62	RY(5)C3 s(32.64%)p0.77(25.02%)d1.30(42.34%)	0.001838936	1.565764336 Hartree
63	RY(6)C3 s(0.00%)p1.00(4.79%)d19.88(95.21%)	0.000838544	1.825004888 Hartree
64	RY(7)C3 s(49.53%)p0.04(2.11%)d0.98(48.36%)	0.000305037	1.881164405 Hartree
65	RY(8)C3 s(0.00%)p1.00(94.79%)d0.05(5.21%)	0.000155519	0.624135769 Hartree
66	RY(9)C3 s(66.83%)p0.11(7.35%)d0.39(25.82%)	0.000079055	3.585678183 Hartree
67	RY(10)C3 s(15.04%)p0.01(0.14%)d5.64(84.82%)	0.000003803	2.297764676 Hartree
68	RY(1)O4 s(89.40%)p0.02(1.82%)d0.10(8.77%)	0.001366442	1.908825496 Hartree
69	RY(2)O4 s(1.36%)p65.66(89.33%)d6.84(9.31%)	0.001030310	1.115447505 Hartree
70	RY(3)O4 s(0.00%)p1.00(99.49%)d0.01(0.51%)	0.000726701	0.990497210 Hartree
71	RY(4)O4 s(0.00%)p1.00(74.93%)d0.33(25.07%)	0.000451701	1.992871082 Hartree
72	RY(5)O4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000156105	1.877601427 Hartree
73	RY(6)O4 s(0.00%)p1.00(25.32%)d2.95(74.68%)	0.000146592	1.996802388 Hartree
74	RY(7)O4 s(0.00%)p1.00(0.70%)d99.99(99.30%)	0.000082703	1.826189336 Hartree
75	RY(8)O4 s(17.66%)p0.39(6.84%)d4.27(75.49%)	0.000057277	2.313149259 Hartree
76	RY(9)O4 s(86.23%)p0.00(0.06%)d0.16(13.71%)	0.000006372	3.642892767 Hartree
77	RY(10)O4 s(5.40%)p0.39(2.11%)d17.14(92.50%)	0.000000778	2.268473399 Hartree
78	RY(1)C5 s(16.54%)p5.04(83.37%)d0.01(0.08%)	0.016013972	0.757306113 Hartree
79	RY(2)C5 s(2.10%)p30.25(63.49%)d16.40(34.41%)	0.010433247	1.341310821 Hartree
80	RY(3)C5 s(17.47%)p1.08(18.83%)d3.65(63.71%)	0.002969624	1.986698980 Hartree
81	RY(4)C5 s(0.00%)p1.00(0.63%)d99.99(99.37%)	0.002867862	2.101628716 Hartree
82	RY(5)C5 s(32.64%)p0.77(25.02%)d1.30(42.34%)	0.001838936	1.565764336 Hartree
83	RY(6)C5 s(0.00%)p1.00(4.79%)d19.88(95.21%)	0.000838544	1.825004888 Hartree
84	RY(7)C5 s(49.53%)p0.04(2.11%)d0.98(48.36%)	0.000305037	1.881164405 Hartree
85	RY(8)C5 s(0.00%)p1.00(94.79%)d0.05(5.21%)	0.000155519	0.624135769 Hartree
86	RY(9)C5 s(66.83%)p0.11(7.35%)d0.39(25.82%)	0.000079055	3.585678183 Hartree
87	RY(10)C5 s(15.04%)p0.01(0.14%)d5.64(84.82%)	0.000003803	2.297764676 Hartree
88	RY(1)O6 s(3.48%)p27.59(95.91%)d0.18(0.61%)	0.001540088	1.189877707 Hartree
89	RY(2)O6 s(0.00%)p1.00(99.59%)d0.00(0.41%)	0.000673414	0.989697627 Hartree
90	RY(3)O6 s(76.85%)p0.27(20.40%)d0.04(2.75%)	0.000596075	2.406827416 Hartree
91	RY(4)O6 s(39.16%)p0.67(26.22%)d0.88(34.63%)	0.000068822	2.246017190 Hartree
92	RY(5)O6 s(11.81%)p3.55(41.95%)d3.92(46.24%)	0.000038138	1.572518910 Hartree
93	RY(6)O6 s(0.00%)p1.00(0.29%)d99.99(99.71%)	0.000022232	1.781930835 Hartree
94	RY(7)O6 s(3.51%)p1.94(6.80%)d25.56(89.69%)	0.000019347	2.054655745 Hartree
95	RY(8)O6 s(50.90%)p0.18(9.19%)d0.78(39.91%)	0.000003635	2.875937855 Hartree
96	RY(9)O6 s(0.00%)p1.00(0.44%)d99.99(99.56%)	0.000000700	1.977885402 Hartree
97	RY(10)O6 s(14.31%)p0.01(0.19%)d5.97(85.50%)	0.000001094	2.416029987 Hartree
98	RY(1)O7 s(3.48%)p27.59(95.91%)d0.18(0.61%)	0.001540088	1.189877707 Hartree
99	RY(2)O7 s(0.00%)p1.00(99.59%)d0.00(0.41%)	0.000673414	0.989697627 Hartree
100	RY(3)O7 s(76.85%)p0.27(20.40%)d0.04(2.75%)	0.000596075	2.406827416 Hartree
101	RY(4)O7 s(39.16%)p0.67(26.22%)d0.88(34.63%)	0.000068822	2.246017190 Hartree
102	RY(5)O7 s(11.81%)p3.55(41.95%)d3.92(46.24%)	0.000038138	1.572518910 Hartree
103	RY(6)O7 s(0.00%)p1.00(0.29%)d99.99(99.71%)	0.000022232	1.781930835 Hartree
104	RY(7)O7 s(3.51%)p1.94(6.80%)d25.56(89.69%)	0.000019347	2.054655745 Hartree
105	RY(8)O7 s(50.90%)p0.18(9.19%)d0.78(39.91%)	0.000003635	2.875937858 Hartree
106	RY(9)O7 s(0.00%)p1.00(0.44%)d99.99(99.56%)	0.000000700	1.977885402 Hartree
107	RY(10)O7 s(14.31%)p0.01(0.19%)d5.97(85.50%)	0.000001094	2.416029985 Hartree
108	RY(1)H8 s(100.00%)	0.000585537	0.515933007 Hartree
109	RY(1)H9 s(100.00%)	0.000585537	0.515933007 Hartree

Natural Bond Orbitals

Display Range		- / 109
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	190	1.999996096	-10.257761764 Hartree
2	CR(1)C2	191	1.999996096	-10.257761764 Hartree
3	CR(1)C3	192	1.999995046	-10.354514950 Hartree
4	CR(1)O4	193	1.999997959	-19.227855296 Hartree
5	CR(1)C5	194	1.999995046	-10.354514950 Hartree
6	CR(1)O6	195	1.999997484	-19.180474101 Hartree
7	CR(1)O7	196	1.999997484	-19.180474101 Hartree
8	LP(1)O4	197	1.964011537	-0.543312897 Hartree
9	LP(2)O4	198	1.755110098	-0.351712951 Hartree
10	LP(1)O6	199	1.977946049	-0.576629650 Hartree
11	LP(2)O6	200	1.829236823	-0.288033201 Hartree
12	LP(1)O7	201	1.977946049	-0.576629650 Hartree
13	LP(2)O7	202	1.829236823	-0.288033201 Hartree
14	BD(1)C1-C2	203, 204	1.982899741	-0.678831936 Hartree
15	BD(2)C1-C2	205, 206	1.860041378	-0.327727901 Hartree
16	BD(1)C1-C5	207, 208	1.982999740	-0.631683776 Hartree
17	BD(1)C1-H9	209, 210	1.983942103	-0.555354658 Hartree
18	BD(1)C2-C3	211, 212	1.982999740	-0.631683776 Hartree
19	BD(1)C2-H8	213, 214	1.983942103	-0.555354658 Hartree
20	BD(1)C3-O4	215, 216	1.987407645	-0.805837311 Hartree
21	BD(1)C3-O7	217, 218	1.997164097	-0.968422167 Hartree
22	BD(2)C3-O7	219, 220	1.967742931	-0.416766398 Hartree
23	BD(1)O4-C5	221, 222	1.987407645	-0.805837311 Hartree
24	BD(1)C5-O6	223, 224	1.997164097	-0.968422167 Hartree
25	BD(2)C5-O6	225, 226	1.967742931	-0.416766398 Hartree
26	BD*(1)C1-C2		0.009072750	0.605881804 Hartree
27	BD*(2)C1-C2		0.044963158	-0.007479136 Hartree
28	BD*(1)C1-C5		0.071694663	0.371987168 Hartree
29	BD*(1)C1-H9		0.014127391	0.444090960 Hartree
30	BD*(1)C2-C3		0.071694663	0.371987168 Hartree
31	BD*(1)C2-H8		0.014127391	0.444090960 Hartree
32	BD*(1)C3-O4		0.121872921	0.283672946 Hartree
33	BD*(1)C3-O7		0.013947606	0.608224968 Hartree
34	BD*(2)C3-O7		0.196647171	-0.017859252 Hartree
35	BD*(1)O4-C5		0.121872921	0.283672946 Hartree
36	BD*(1)C5-O6		0.013947606	0.608224968 Hartree
37	BD*(2)C5-O6		0.196647171	-0.017859252 Hartree
38	RY(1)C1	227	0.003144977	1.192404461 Hartree
39	RY(2)C1	228	0.001814894	0.779841263 Hartree
40	RY(3)C1	229	0.000484286	1.256922702 Hartree
41	RY(4)C1	230	0.000406217	1.038209352 Hartree
42	RY(5)C1	231	0.000162419	2.135621324 Hartree
43	RY(6)C1	232	0.000061731	1.492190945 Hartree
44	RY(7)C1	233	0.000043606	1.633935224 Hartree
45	RY(8)C1	234	0.000027310	3.407462961 Hartree
46	RY(9)C1	235	0.000016753	2.535548117 Hartree
47	RY(10)C1	236	0.000004560	2.266480532 Hartree
48	RY(1)C2	237	0.003144977	1.192404461 Hartree
49	RY(2)C2	238	0.001814894	0.779841263 Hartree
50	RY(3)C2	239	0.000484286	1.256922702 Hartree
51	RY(4)C2	240	0.000406217	1.038209352 Hartree
52	RY(5)C2	241	0.000162419	2.135621324 Hartree
53	RY(6)C2	242	0.000061731	1.492190945 Hartree
54	RY(7)C2	243	0.000043606	1.633935224 Hartree
55	RY(8)C2	244	0.000027310	3.407462962 Hartree
56	RY(9)C2	245	0.000016753	2.535548116 Hartree
57	RY(10)C2	246	0.000004560	2.266480532 Hartree
58	RY(1)C3	247	0.016013972	0.757306113 Hartree
59	RY(2)C3	248	0.010433247	1.341310821 Hartree
60	RY(3)C3	249	0.002969624	1.986698980 Hartree
61	RY(4)C3	250	0.002867862	2.101628716 Hartree
62	RY(5)C3	251	0.001838936	1.565764336 Hartree
63	RY(6)C3	252	0.000838544	1.825004888 Hartree
64	RY(7)C3	253	0.000305037	1.881164405 Hartree
65	RY(8)C3	254	0.000155519	0.624135769 Hartree
66	RY(9)C3	255	0.000079055	3.585678183 Hartree
67	RY(10)C3	256	0.000003803	2.297764676 Hartree
68	RY(1)O4	257	0.001366442	1.908825496 Hartree
69	RY(2)O4	258	0.001030310	1.115447505 Hartree
70	RY(3)O4	259	0.000726701	0.990497210 Hartree
71	RY(4)O4	260	0.000451701	1.992871082 Hartree
72	RY(5)O4	261	0.000156105	1.877601427 Hartree
73	RY(6)O4	262	0.000146592	1.996802388 Hartree
74	RY(7)O4	263	0.000082703	1.826189336 Hartree
75	RY(8)O4	264	0.000057277	2.313149259 Hartree
76	RY(9)O4	265	0.000006372	3.642892767 Hartree
77	RY(10)O4	266	0.000000778	2.268473399 Hartree
78	RY(1)C5	267	0.016013972	0.757306113 Hartree
79	RY(2)C5	268	0.010433247	1.341310821 Hartree
80	RY(3)C5	269	0.002969624	1.986698980 Hartree
81	RY(4)C5	270	0.002867862	2.101628716 Hartree
82	RY(5)C5	271	0.001838936	1.565764336 Hartree
83	RY(6)C5	272	0.000838544	1.825004888 Hartree
84	RY(7)C5	273	0.000305037	1.881164405 Hartree
85	RY(8)C5	274	0.000155519	0.624135769 Hartree
86	RY(9)C5	275	0.000079055	3.585678183 Hartree
87	RY(10)C5	276	0.000003803	2.297764676 Hartree
88	RY(1)O6	277	0.001540088	1.189877707 Hartree
89	RY(2)O6	278	0.000673414	0.989697627 Hartree
90	RY(3)O6	279	0.000596075	2.406827416 Hartree
91	RY(4)O6	280	0.000068822	2.246017190 Hartree
92	RY(5)O6	281	0.000038138	1.572518910 Hartree
93	RY(6)O6	282	0.000022232	1.781930835 Hartree
94	RY(7)O6	283	0.000019347	2.054655745 Hartree
95	RY(8)O6	284	0.000003635	2.875937855 Hartree
96	RY(9)O6	285	0.000000700	1.977885402 Hartree
97	RY(10)O6	286	0.000001094	2.416029987 Hartree
98	RY(1)O7	287	0.001540088	1.189877707 Hartree
99	RY(2)O7	288	0.000673414	0.989697627 Hartree
100	RY(3)O7	289	0.000596075	2.406827416 Hartree
101	RY(4)O7	290	0.000068822	2.246017190 Hartree
102	RY(5)O7	291	0.000038138	1.572518910 Hartree
103	RY(6)O7	292	0.000022232	1.781930835 Hartree
104	RY(7)O7	293	0.000019347	2.054655745 Hartree
105	RY(8)O7	294	0.000003635	2.875937858 Hartree
106	RY(9)O7	295	0.000000700	1.977885402 Hartree
107	RY(10)O7	296	0.000001094	2.416029985 Hartree
108	RY(1)H8	297	0.000585537	0.515933007 Hartree
109	RY(1)H9	298	0.000585537	0.515933007 Hartree

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