WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	O2(1+,2)
Symmetry	D*H
Basis	6-311+G(2d,p)
UB3LYP Energy	-149.911156493 Hartree
Dipole Moment	0.0000 Debye
Server	batch (331941)
CPU time	1.3 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	O	0.500000
2	O	0.500000

Molecular Orbitals

Display Range		- / 108
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGG	1	-19.81435 Hartree
2	SGU	1	-19.81384 Hartree
3	SGG	1	-1.87768 Hartree
4	SGU	1	-1.25337 Hartree
5	PIU	1	-1.06601 Hartree
6	PIU	1	-1.02992 Hartree
7	SGG	1	-1.02421 Hartree
8	PIG	1	-0.73732 Hartree
9	PIG	0	-0.61100 Hartree
10	SGG	0	-0.18147 Hartree
11	SGU	0	-0.15214 Hartree
12	PIU	0	-0.11667 Hartree
13	PIU	0	-0.11598 Hartree
14	SGG	0	-0.04452 Hartree
15	SGU	0	-0.03133 Hartree
16	PIG	0	-0.01120 Hartree
17	PIG	0	-0.00812 Hartree
18	SGU	0	0.12051 Hartree
19	PIU	0	0.56356 Hartree
20	SGG	0	0.56582 Hartree
21	PIU	0	0.56725 Hartree
22	SGU	0	0.58221 Hartree
23	PIG	0	0.65997 Hartree
24	PIG	0	0.66875 Hartree
25	-	0	0.75691 Hartree
26	-	0	0.76235 Hartree
27	-	0	0.76862 Hartree
28	PIU	0	0.91883 Hartree
29	PIU	0	0.92033 Hartree
30	SGU	0	1.11995 Hartree
31	DLTU	0	1.23603 Hartree
32	DLTU	0	1.23772 Hartree
33	PIG	0	1.89891 Hartree
34	PIG	0	1.89912 Hartree
35	SGG	0	1.91105 Hartree
36	SGU	0	2.10826 Hartree
37	PIU	0	4.21430 Hartree
38	PIU	0	4.22934 Hartree
39	SGG	0	4.43819 Hartree
40	PIG	0	4.52194 Hartree
41	PIG	0	4.53560 Hartree
42	SGU	0	5.74285 Hartree
43	-	0	6.01714 Hartree
44	-	0	6.01992 Hartree
45	-	0	6.04265 Hartree
46	DLTU	0	6.14342 Hartree
47	DLTU	0	6.14785 Hartree
48	PIU	0	6.15149 Hartree
49	PIU	0	6.15965 Hartree
50	PIG	0	6.34941 Hartree
51	PIG	0	6.36060 Hartree
52	SGU	0	7.03486 Hartree
53	SGG	0	49.12080 Hartree
54	SGU	0	49.35879 Hartree
55	SGG	1	-19.79773 Hartree
56	SGU	1	-19.79712 Hartree
57	SGG	1	-1.85038 Hartree
58	SGU	1	-1.20679 Hartree
59	PIU	1	-1.01567 Hartree
60	SGG	1	-1.00068 Hartree
61	PIU	1	-0.97031 Hartree
62	PIG	0	-0.59278 Hartree
63	PIG	0	-0.54405 Hartree
64	SGG	0	-0.17828 Hartree
65	SGU	0	-0.14107 Hartree
66	PIU	0	-0.11566 Hartree
67	PIU	0	-0.10852 Hartree
68	SGG	0	-0.04433 Hartree
69	SGU	0	-0.01519 Hartree
70	PIG	0	-0.00688 Hartree
71	PIG	0	-0.00190 Hartree
72	SGU	0	0.12369 Hartree
73	-	0	0.56932 Hartree
74	PIU	0	0.57216 Hartree
75	SGU	0	0.58736 Hartree
76	PIU	0	0.59441 Hartree
77	PIG	0	0.67484 Hartree
78	PIG	0	0.69660 Hartree
79	-	0	0.77125 Hartree
80	-	0	0.78410 Hartree
81	-	0	0.78848 Hartree
82	PIU	0	0.92190 Hartree
83	PIU	0	0.95119 Hartree
84	-	0	1.13765 Hartree
85	-	0	1.26831 Hartree
86	-	0	1.26884 Hartree
87	PIG	0	1.90328 Hartree
88	SGG	0	1.92765 Hartree
89	PIG	0	1.92988 Hartree
90	SGU	0	2.11836 Hartree
91	PIU	0	4.24093 Hartree
92	PIU	0	4.28148 Hartree
93	SGG	0	4.44949 Hartree
94	PIG	0	4.54839 Hartree
95	PIG	0	4.59103 Hartree
96	SGU	0	5.76088 Hartree
97	-	0	6.04911 Hartree
98	-	0	6.08041 Hartree
99	-	0	6.09422 Hartree
100	PIU	0	6.16716 Hartree
101	PIU	0	6.20618 Hartree
102	DLTU	0	6.20673 Hartree
103	DLTU	0	6.20692 Hartree
104	PIG	0	6.36888 Hartree
105	PIG	0	6.40852 Hartree
106	SGU	0	7.05764 Hartree
107	SGG	0	49.13704 Hartree
108	SGU	0	49.37507 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	O	0.00000
2	O	0.00000

Natural Population Analysis

Atom	Symbol	Charge
1	O	0.50000
2	O	0.50000

Natural Atomic Orbitals

Display Range		- / 54
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1s)	0.999997333	-19.813201332 Hartree
2	O1 Val(2s)	0.888998563	-1.314120357 Hartree
3	O1 Ryd(3s)	0.006289622	1.793411746 Hartree
4	O1 Ryd(4s)	0.000091198	9.778640632 Hartree
5	O1 Ryd(5s)	0.000000099	33.958606589 Hartree
6	O1 Val(2p)	0.995321612	-0.894213387 Hartree
7	O1 Ryd(3p)	0.002586141	0.354288887 Hartree
8	O1 Ryd(4p)	0.000033969	2.924787765 Hartree
9	O1 Ryd(5p)	0.000003784	1.653621911 Hartree
10	O1 Val(2p)	0.497210774	-0.809484392 Hartree
11	O1 Ryd(4p)	0.000002458	0.362841753 Hartree
12	O1 Ryd(3p)	0.000008487	2.929075669 Hartree
13	O1 Ryd(5p)	0.000000004	1.660795584 Hartree
14	O1 Val(2p)	0.599358969	-0.751160630 Hartree
15	O1 Ryd(3p)	0.001693367	0.619039127 Hartree
16	O1 Ryd(5p)	0.000014917	4.920283748 Hartree
17	O1 Ryd(4p)	0.000019981	4.810558821 Hartree
18	O1 Ryd(3d)	0.000000000	1.248865975 Hartree
19	O1 Ryd(4d)	0.000000000	5.830605919 Hartree
20	O1 Ryd(3d)	0.002047237	1.618872036 Hartree
21	O1 Ryd(4d)	0.000007257	6.017445733 Hartree
22	O1 Ryd(3d)	0.002775261	1.619856720 Hartree
23	O1 Ryd(4d)	0.000003016	6.023526725 Hartree
24	O1 Ryd(3d)	0.000008227	1.250850315 Hartree
25	O1 Ryd(4d)	0.000001622	5.834403802 Hartree
26	O1 Ryd(3d)	0.003517884	2.098631504 Hartree
27	O1 Ryd(4d)	0.000008216	6.256068373 Hartree
28	O2 Cor(1s)	0.999997333	-19.813201332 Hartree
29	O2 Val(2s)	0.888998563	-1.314120357 Hartree
30	O2 Ryd(3s)	0.006289622	1.793411746 Hartree
31	O2 Ryd(4s)	0.000091198	9.778640632 Hartree
32	O2 Ryd(5s)	0.000000099	33.958606589 Hartree
33	O2 Val(2p)	0.995321612	-0.894213387 Hartree
34	O2 Ryd(3p)	0.002586141	0.354288887 Hartree
35	O2 Ryd(4p)	0.000033969	2.924787765 Hartree
36	O2 Ryd(5p)	0.000003784	1.653621911 Hartree
37	O2 Val(2p)	0.497210774	-0.809484392 Hartree
38	O2 Ryd(4p)	0.000002458	0.362841753 Hartree
39	O2 Ryd(3p)	0.000008487	2.929075669 Hartree
40	O2 Ryd(5p)	0.000000004	1.660795585 Hartree
41	O2 Val(2p)	0.599358969	-0.751160630 Hartree
42	O2 Ryd(3p)	0.001693367	0.619039127 Hartree
43	O2 Ryd(5p)	0.000014917	4.920283748 Hartree
44	O2 Ryd(4p)	0.000019981	4.810558822 Hartree
45	O2 Ryd(3d)	0.000000000	1.248865975 Hartree
46	O2 Ryd(4d)	0.000000000	5.830605919 Hartree
47	O2 Ryd(3d)	0.002047237	1.618872036 Hartree
48	O2 Ryd(4d)	0.000007257	6.017445733 Hartree
49	O2 Ryd(3d)	0.002775261	1.619856720 Hartree
50	O2 Ryd(4d)	0.000003016	6.023526725 Hartree
51	O2 Ryd(3d)	0.000008227	1.250850315 Hartree
52	O2 Ryd(4d)	0.000001622	5.834403802 Hartree
53	O2 Ryd(3d)	0.003517884	2.098631504 Hartree
54	O2 Ryd(4d)	0.000008216	6.256068373 Hartree

Natural Hybrid Orbitals

Display Range		- / 108
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)O1 s(100.00%)	0.999997333	-19.813201332 Hartree
2	CR(1)O2 s(100.00%)	0.999997333	-19.813201332 Hartree
3	LP(1)O1 s(78.13%)p0.28(21.81%)d0.00(0.06%)	0.999304551	-1.251474848 Hartree
4	LP(2)O1 s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.997146675	-0.896950749 Hartree
5	LP(1)O2 s(78.13%)p0.28(21.81%)d0.00(0.06%)	0.999304551	-1.251474848 Hartree
6	LP(2)O2 s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.997146675	-0.896950749 Hartree
7	BD(1)O1(O2) 1s(22.85%)p3.35(76.56%)d0.03(0.59%)	0.500000078	-0.767062671 Hartree
8	BD(1)O2(O1) 2s(22.85%)p3.35(76.56%)d0.03(0.59%)	0.500000078	-0.767062671 Hartree
9	BD(2)O1(O2) 1s(0.00%)p1.00(99.44%)d0.01(0.56%)	0.500000000	-0.808540791 Hartree
10	BD(2)O2(O1) 2s(0.00%)p1.00(99.44%)d0.01(0.56%)	0.500000000	-0.808540791 Hartree
11	RY(1)O1 s(0.00%)p1.00(67.35%)d0.48(32.65%)	0.002853325	0.746917862 Hartree
12	RY(2)O1 s(55.26%)p0.81(44.62%)d0.00(0.12%)	0.000696218	3.828024974 Hartree
13	RY(3)O1 s(95.71%)p0.04(3.35%)d0.01(0.94%)	0.000000000	13.932225141 Hartree
14	RY(4)O1 s(78.81%)p0.11(9.04%)d0.15(12.15%)	0.000000000	17.902814949 Hartree
15	RY(5)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.910758964 Hartree
16	RY(6)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.630217846 Hartree
17	RY(7)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.363055501 Hartree
18	RY(8)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.929066388 Hartree
19	RY(9)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.660793953 Hartree
20	RY(10)O1 s(10.74%)p3.72(39.92%)d4.59(49.34%)	0.000000000	9.146065546 Hartree
21	RY(11)O1 s(0.79%)p67.65(53.12%)d58.71(46.10%)	0.000000000	5.551945625 Hartree
22	RY(12)O1 s(35.53%)p1.42(50.41%)d0.40(14.06%)	0.000000746	7.613272080 Hartree
23	RY(13)O1 s(5.85%)p4.44(25.94%)d11.66(68.21%)	0.000001073	3.261606701 Hartree
24	RY(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.248865975 Hartree
25	RY(15)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	5.830605919 Hartree
26	RY(16)O1 s(0.00%)p1.00(32.69%)d2.06(67.31%)	0.000000000	1.305373744 Hartree
27	RY(17)O1 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000000000	5.978485279 Hartree
28	RY(18)O1 s(0.00%)p1.00(0.56%)d99.99(99.44%)	0.000000000	1.618480801 Hartree
29	RY(19)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.023756206 Hartree
30	RY(20)O1 s(2.16%)p1.70(3.68%)d43.52(94.16%)	0.000000000	1.461895918 Hartree
31	RY(21)O1 s(4.29%)p1.29(5.53%)d21.00(90.17%)	0.000000000	5.288251578 Hartree
32	RY(22)O1 s(9.88%)p6.68(66.02%)d2.44(24.10%)	0.000000000	3.287648678 Hartree
33	RY(1)O2 s(0.00%)p1.00(67.35%)d0.48(32.65%)	0.002853325	0.746917862 Hartree
34	RY(2)O2 s(55.26%)p0.81(44.62%)d0.00(0.12%)	0.000696218	3.828024974 Hartree
35	RY(3)O2 s(89.70%)p0.05(4.05%)d0.07(6.25%)	0.000000000	28.610304738 Hartree
36	RY(4)O2 s(84.84%)p0.18(15.14%)d0.00(0.02%)	0.000000000	3.578678961 Hartree
37	RY(5)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.910758964 Hartree
38	RY(6)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.630217847 Hartree
39	RY(7)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.363055501 Hartree
40	RY(8)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.929066387 Hartree
41	RY(9)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.660793953 Hartree
42	RY(10)O2 s(4.45%)p9.90(44.12%)d11.55(51.43%)	0.000000000	8.888037768 Hartree
43	RY(11)O2 s(2.81%)p18.79(52.81%)d15.79(44.38%)	0.000000000	6.237067248 Hartree
44	RY(12)O2 s(35.53%)p1.42(50.41%)d0.40(14.06%)	0.000000746	7.613272346 Hartree
45	RY(13)O2 s(5.85%)p4.44(25.94%)d11.66(68.21%)	0.000001073	3.261606812 Hartree
46	RY(14)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.248865975 Hartree
47	RY(15)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	5.830605919 Hartree
48	RY(16)O2 s(0.00%)p1.00(32.69%)d2.06(67.31%)	0.000000000	1.305373744 Hartree
49	RY(17)O2 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000000000	5.978485279 Hartree
50	RY(18)O2 s(0.00%)p1.00(0.56%)d99.99(99.44%)	0.000000000	1.618480801 Hartree
51	RY(19)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.023756206 Hartree
52	RY(20)O2 s(2.81%)p0.89(2.51%)d33.65(94.67%)	0.000000000	1.555580820 Hartree
53	RY(21)O2 s(0.38%)p38.31(14.74%)d99.99(84.87%)	0.000000000	5.737389383 Hartree
54	RY(22)O2 s(17.38%)p2.72(47.28%)d2.03(35.34%)	0.000000000	1.963788140 Hartree
55	CR(1)O1 s(100.00%)	0.999997229	-19.796397997 Hartree
56	CR(1)O2 s(100.00%)	0.999997229	-19.796397997 Hartree
57	LP(1)O1 s(78.13%)p0.28(21.81%)d0.00(0.06%)	0.999066351	-1.203429693 Hartree
58	LP(2)O1 s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.999066351	-1.203429693 Hartree
59	LP(1)O2 s(78.13%)p0.28(21.81%)d0.00(0.06%)	0.500000000	-0.744124080 Hartree
60	LP(2)O2 s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.500000000	-0.744124080 Hartree
61	BD(1)O1(O2) 1s(22.85%)p3.35(76.56%)d0.03(0.59%)	0.500000000	-0.750682297 Hartree
62	BD(1)O2(O1) 2s(22.85%)p3.35(76.56%)d0.03(0.59%)	0.500000000	-0.750682297 Hartree
63	BD(2)O1(O2) 1s(0.00%)p1.00(99.44%)d0.01(0.56%)	0.500000000	-0.791812854 Hartree
64	BD(2)O2(O1) 2s(0.00%)p1.00(99.44%)d0.01(0.56%)	0.500000000	-0.791812854 Hartree
65	RY(1)O1 s(0.00%)p1.00(67.35%)d0.48(32.65%)	0.000934176	3.732457109 Hartree
66	RY(2)O1 s(55.26%)p0.81(44.62%)d0.00(0.12%)	0.000001385	5.267410983 Hartree
67	RY(3)O1 s(95.71%)p0.04(3.35%)d0.01(0.94%)	0.000000000	13.930625195 Hartree
68	RY(4)O1 s(78.81%)p0.11(9.04%)d0.15(12.15%)	0.000000000	22.289423618 Hartree
69	RY(5)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.394991199 Hartree
70	RY(6)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.958380915 Hartree
71	RY(7)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.688084905 Hartree
72	RY(8)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.369724170 Hartree
73	RY(9)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.935170969 Hartree
74	RY(10)O1 s(10.74%)p3.72(39.92%)d4.59(49.34%)	0.000000000	1.666836718 Hartree
75	RY(11)O1 s(0.79%)p67.65(53.12%)d58.71(46.10%)	0.000000000	4.252750319 Hartree
76	RY(12)O1 s(35.53%)p1.42(50.41%)d0.40(14.06%)	0.000000000	3.961232129 Hartree
77	RY(13)O1 s(5.85%)p4.44(25.94%)d11.66(68.21%)	0.000000000	7.767411020 Hartree
78	RY(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.285745431 Hartree
79	RY(15)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	5.884125359 Hartree
80	RY(16)O1 s(0.00%)p1.00(32.69%)d2.06(67.31%)	0.000000000	1.654127103 Hartree
81	RY(17)O1 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000000000	6.065799931 Hartree
82	RY(18)O1 s(0.00%)p1.00(0.56%)d99.99(99.44%)	0.000000000	1.623082500 Hartree
83	RY(19)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.030278707 Hartree
84	RY(20)O1 s(2.16%)p1.70(3.68%)d43.52(94.16%)	0.000000000	1.373291614 Hartree
85	RY(21)O1 s(4.29%)p1.29(5.53%)d21.00(90.17%)	0.000000000	5.555398045 Hartree
86	RY(22)O1 s(9.88%)p6.68(66.02%)d2.44(24.10%)	0.000000859	3.316109655 Hartree
87	RY(1)O2 s(0.00%)p1.00(67.35%)d0.48(32.65%)	0.000934176	3.732457109 Hartree
88	RY(2)O2 s(55.26%)p0.81(44.62%)d0.00(0.12%)	0.000001385	5.267410946 Hartree
89	RY(3)O2 s(89.70%)p0.05(4.05%)d0.07(6.25%)	0.000000000	14.707849933 Hartree
90	RY(4)O2 s(84.84%)p0.18(15.14%)d0.00(0.02%)	0.000000000	12.419713077 Hartree
91	RY(5)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.394991199 Hartree
92	RY(6)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.958380915 Hartree
93	RY(7)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.688084906 Hartree
94	RY(8)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.369724170 Hartree
95	RY(9)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.935170969 Hartree
96	RY(10)O2 s(4.45%)p9.90(44.12%)d11.55(51.43%)	0.000000000	1.666836719 Hartree
97	RY(11)O2 s(2.81%)p18.79(52.81%)d15.79(44.38%)	0.000000000	4.158627129 Hartree
98	RY(12)O2 s(35.53%)p1.42(50.41%)d0.40(14.06%)	0.000000000	7.533086440 Hartree
99	RY(13)O2 s(5.85%)p4.44(25.94%)d11.66(68.21%)	0.000000000	13.377637481 Hartree
100	RY(14)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.285745431 Hartree
101	RY(15)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	5.884125359 Hartree
102	RY(16)O2 s(0.00%)p1.00(32.69%)d2.06(67.31%)	0.000000000	1.654127103 Hartree
103	RY(17)O2 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000000000	6.065799931 Hartree
104	RY(18)O2 s(0.00%)p1.00(0.56%)d99.99(99.44%)	0.000000000	1.623082500 Hartree
105	RY(19)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.030278707 Hartree
106	RY(20)O2 s(2.81%)p0.89(2.51%)d33.65(94.67%)	0.000000000	1.375008109 Hartree
107	RY(21)O2 s(0.38%)p38.31(14.74%)d99.99(84.87%)	0.000000000	5.558209888 Hartree
108	RY(22)O2 s(17.38%)p2.72(47.28%)d2.03(35.34%)	0.000000859	3.316109575 Hartree

Natural Bond Orbitals

Display Range		- / 108
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)O1	1	0.999997333	-19.813201332 Hartree
2	CR(1)O2	2	0.999997333	-19.813201332 Hartree
3	LP(1)O1	3	0.999304551	-1.251474848 Hartree
4	LP(2)O1	4	0.997146675	-0.896950749 Hartree
5	LP(1)O2	5	0.999304551	-1.251474848 Hartree
6	LP(2)O2	6	0.997146675	-0.896950749 Hartree
7	BD(1)O1-O2	7, 8	1.000000000	-1.646894766 Hartree
8	BD(2)O1-O2	9, 10	1.000000000	-1.029920763 Hartree
9	BD*(1)O1-O2		0.000000156	0.112769424 Hartree
10	BD*(2)O1-O2		0.000000000	-0.587160820 Hartree
11	RY(1)O1	11	0.002853325	0.746917862 Hartree
12	RY(2)O1	12	0.000696218	3.828024974 Hartree
13	RY(3)O1	13	0.000000000	13.932225141 Hartree
14	RY(4)O1	14	0.000000000	17.902814949 Hartree
15	RY(5)O1	15	0.000000000	2.910758964 Hartree
16	RY(6)O1	16	0.000000000	1.630217846 Hartree
17	RY(7)O1	17	0.000000000	0.363055501 Hartree
18	RY(8)O1	18	0.000000000	2.929066388 Hartree
19	RY(9)O1	19	0.000000000	1.660793953 Hartree
20	RY(10)O1	20	0.000000000	9.146065546 Hartree
21	RY(11)O1	21	0.000000000	5.551945625 Hartree
22	RY(12)O1	22	0.000000746	7.613272080 Hartree
23	RY(13)O1	23	0.000001073	3.261606701 Hartree
24	RY(14)O1	24	0.000000000	1.248865975 Hartree
25	RY(15)O1	25	0.000000000	5.830605919 Hartree
26	RY(16)O1	26	0.000000000	1.305373744 Hartree
27	RY(17)O1	27	0.000000000	5.978485279 Hartree
28	RY(18)O1	28	0.000000000	1.618480801 Hartree
29	RY(19)O1	29	0.000000000	6.023756206 Hartree
30	RY(20)O1	30	0.000000000	1.461895918 Hartree
31	RY(21)O1	31	0.000000000	5.288251578 Hartree
32	RY(22)O1	32	0.000000000	3.287648678 Hartree
33	RY(1)O2	33	0.002853325	0.746917862 Hartree
34	RY(2)O2	34	0.000696218	3.828024974 Hartree
35	RY(3)O2	35	0.000000000	28.610304738 Hartree
36	RY(4)O2	36	0.000000000	3.578678961 Hartree
37	RY(5)O2	37	0.000000000	2.910758964 Hartree
38	RY(6)O2	38	0.000000000	1.630217847 Hartree
39	RY(7)O2	39	0.000000000	0.363055501 Hartree
40	RY(8)O2	40	0.000000000	2.929066387 Hartree
41	RY(9)O2	41	0.000000000	1.660793953 Hartree
42	RY(10)O2	42	0.000000000	8.888037768 Hartree
43	RY(11)O2	43	0.000000000	6.237067248 Hartree
44	RY(12)O2	44	0.000000746	7.613272346 Hartree
45	RY(13)O2	45	0.000001073	3.261606812 Hartree
46	RY(14)O2	46	0.000000000	1.248865975 Hartree
47	RY(15)O2	47	0.000000000	5.830605919 Hartree
48	RY(16)O2	48	0.000000000	1.305373744 Hartree
49	RY(17)O2	49	0.000000000	5.978485279 Hartree
50	RY(18)O2	50	0.000000000	1.618480801 Hartree
51	RY(19)O2	51	0.000000000	6.023756206 Hartree
52	RY(20)O2	52	0.000000000	1.555580820 Hartree
53	RY(21)O2	53	0.000000000	5.737389383 Hartree
54	RY(22)O2	54	0.000000000	1.963788140 Hartree
55	CR(1)O1	55	0.999997229	-19.796397997 Hartree
56	CR(1)O2	56	0.999997229	-19.796397997 Hartree
57	LP(1)O1	57	0.999066351	-1.203429693 Hartree
58	LP(2)O1	58	0.999066351	-1.203429693 Hartree
59	LP(1)O2	59	1.000000000	-0.970314029 Hartree
60	LP(2)O2	60	1.000000000	-1.643685733 Hartree
61	BD(1)O1-O2	61, 62	1.000000000	-1.015666118 Hartree
62	BD(2)O1-O2	63, 64	0.000000000	-0.517934130 Hartree
63	BD*(1)O1-O2		0.000000000	0.142321138 Hartree
64	BD*(2)O1-O2		0.000000000	-0.567959590 Hartree
65	RY(1)O1	65	0.000934176	3.732457109 Hartree
66	RY(2)O1	66	0.000001385	5.267410983 Hartree
67	RY(3)O1	67	0.000000000	13.930625195 Hartree
68	RY(4)O1	68	0.000000000	22.289423618 Hartree
69	RY(5)O1	69	0.000000000	0.394991199 Hartree
70	RY(6)O1	70	0.000000000	2.958380915 Hartree
71	RY(7)O1	71	0.000000000	1.688084905 Hartree
72	RY(8)O1	72	0.000000000	0.369724170 Hartree
73	RY(9)O1	73	0.000000000	2.935170969 Hartree
74	RY(10)O1	74	0.000000000	1.666836718 Hartree
75	RY(11)O1	75	0.000000000	4.252750319 Hartree
76	RY(12)O1	76	0.000000000	3.961232129 Hartree
77	RY(13)O1	77	0.000000000	7.767411020 Hartree
78	RY(14)O1	78	0.000000000	1.285745431 Hartree
79	RY(15)O1	79	0.000000000	5.884125359 Hartree
80	RY(16)O1	80	0.000000000	1.654127103 Hartree
81	RY(17)O1	81	0.000000000	6.065799931 Hartree
82	RY(18)O1	82	0.000000000	1.623082500 Hartree
83	RY(19)O1	83	0.000000000	6.030278707 Hartree
84	RY(20)O1	84	0.000000000	1.373291614 Hartree
85	RY(21)O1	85	0.000000000	5.555398045 Hartree
86	RY(22)O1	86	0.000000859	3.316109655 Hartree
87	RY(1)O2	87	0.000934176	3.732457109 Hartree
88	RY(2)O2	88	0.000001385	5.267410946 Hartree
89	RY(3)O2	89	0.000000000	14.707849933 Hartree
90	RY(4)O2	90	0.000000000	12.419713077 Hartree
91	RY(5)O2	91	0.000000000	0.394991199 Hartree
92	RY(6)O2	92	0.000000000	2.958380915 Hartree
93	RY(7)O2	93	0.000000000	1.688084906 Hartree
94	RY(8)O2	94	0.000000000	0.369724170 Hartree
95	RY(9)O2	95	0.000000000	2.935170969 Hartree
96	RY(10)O2	96	0.000000000	1.666836719 Hartree
97	RY(11)O2	97	0.000000000	4.158627129 Hartree
98	RY(12)O2	98	0.000000000	7.533086440 Hartree
99	RY(13)O2	99	0.000000000	13.377637481 Hartree
100	RY(14)O2	100	0.000000000	1.285745431 Hartree
101	RY(15)O2	101	0.000000000	5.884125359 Hartree
102	RY(16)O2	102	0.000000000	1.654127103 Hartree
103	RY(17)O2	103	0.000000000	6.065799931 Hartree
104	RY(18)O2	104	0.000000000	1.623082500 Hartree
105	RY(19)O2	105	0.000000000	6.030278707 Hartree
106	RY(20)O2	106	0.000000000	1.375008109 Hartree
107	RY(21)O2	107	0.000000000	5.558209888 Hartree
108	RY(22)O2	108	0.000000859	3.316109575 Hartree

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