WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	O2
Symmetry	D*H
Basis	6-31G(d)
RB3LYP Energy	-150.257426611 Hartree
Dipole Moment	0.0000 Debye
Server	batch (259625)
CPU time	10.2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.0000000	0.00000000000
b	42.7307950	1.42534589713
c	42.7307950	1.42534589713

Atom	Symbol	Charge
1	O	0.000000
2	O	0.000000

Display Range		- / 30
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGG	2	-19.30736 Hartree
2	SGU	2	-19.30713 Hartree
3	SGG	2	-1.27659 Hartree
4	SGU	2	-0.79823 Hartree
5	SGG	2	-0.53150 Hartree
6	PIU	2	-0.51524 Hartree
7	PIU	2	-0.50752 Hartree
8	PIG	2	-0.25020 Hartree
9	PIG	0	-0.17931 Hartree
10	SGU	0	0.21192 Hartree
11	SGG	0	0.67696 Hartree
12	SGU	0	0.71502 Hartree
13	PIU	0	0.79235 Hartree
14	PIU	0	0.80968 Hartree
15	SGG	0	0.86027 Hartree
16	PIG	0	0.91524 Hartree
17	PIG	0	0.92699 Hartree
18	SGU	0	1.28454 Hartree
19	PIU	0	1.48355 Hartree
20	PIU	0	1.51440 Hartree
21	DLTG	0	1.53782 Hartree
22	DLTG	0	1.53956 Hartree
23	DLTU	0	1.92365 Hartree
24	DLTU	0	1.92554 Hartree
25	SGG	0	2.40993 Hartree
26	PIG	0	2.53672 Hartree
27	PIG	0	2.56695 Hartree
28	SGU	0	2.80554 Hartree
29	SGG	0	3.17183 Hartree
30	SGU	0	3.50547 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	O	0.00000
2	O	0.00000

Display Range		- / 30
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1S)	1.999935525	-19.163485193 Hartree
2	O1 Val(2S)	1.808260774	-0.981341350 Hartree
3	O1 Ryd(3S)	0.012443087	0.972595940 Hartree
4	O1 Ryd(4S)	0.000003477	3.217822795 Hartree
5	O1 Val(2p)	0.996465993	-0.340181358 Hartree
6	O1 Ryd(3p)	0.000003183	0.854988254 Hartree
7	O1 Val(2p)	1.993032090	-0.373630911 Hartree
8	O1 Ryd(3p)	0.004231701	0.870486099 Hartree
9	O1 Val(2p)	1.172766376	-0.310735529 Hartree
10	O1 Ryd(3p)	0.004276448	0.910869530 Hartree
11	O1 Ryd(3d)	0.000000000	1.730734831 Hartree
12	O1 Ryd(3d)	0.003530823	2.001852876 Hartree
13	O1 Ryd(3d)	0.002736209	2.033300200 Hartree
14	O1 Ryd(3d)	0.000105099	1.732461978 Hartree
15	O1 Ryd(3d)	0.002209214	2.564695532 Hartree
16	O2 Cor(1S)	1.999935525	-19.163485193 Hartree
17	O2 Val(2S)	1.808260774	-0.981341350 Hartree
18	O2 Ryd(3S)	0.012443087	0.972595940 Hartree
19	O2 Ryd(4S)	0.000003477	3.217822795 Hartree
20	O2 Val(2p)	0.996465993	-0.340181358 Hartree
21	O2 Ryd(3p)	0.000003183	0.854988254 Hartree
22	O2 Val(2p)	1.993032090	-0.373630911 Hartree
23	O2 Ryd(3p)	0.004231701	0.870486099 Hartree
24	O2 Val(2p)	1.172766376	-0.310735529 Hartree
25	O2 Ryd(3p)	0.004276448	0.910869530 Hartree
26	O2 Ryd(3d)	0.000000000	1.730734831 Hartree
27	O2 Ryd(3d)	0.003530823	2.001852876 Hartree
28	O2 Ryd(3d)	0.002736209	2.033300200 Hartree
29	O2 Ryd(3d)	0.000105099	1.732461978 Hartree
30	O2 Ryd(3d)	0.002209214	2.564695532 Hartree

Display Range		- / 30
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)O1(O2) 1s(19.93%)p4.01(79.86%)d0.01(0.21%)	1.000000016	-0.363936460 Hartree
2	BD(1)O2(O1) 2s(19.93%)p4.01(79.86%)d0.01(0.21%)	1.000000016	-0.363936460 Hartree
3	BD(2)O1(O2) 1s(0.00%)p1.00(99.65%)d0.00(0.35%)	1.000000000	-0.338107657 Hartree
4	BD(2)O2(O1) 2s(0.00%)p1.00(99.65%)d0.00(0.35%)	1.000000000	-0.338107657 Hartree
5	CR(1)O1 s(100.00%)	1.999935512	-19.163594999 Hartree
6	CR(1)O2 s(100.00%)	1.999935512	-19.163594999 Hartree
7	LP(1)O1 s(81.08%)p0.23(18.91%)d0.00(0.01%)	1.999458290	-0.901925131 Hartree
8	LP(2)O1 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.995592128	-0.375202838 Hartree
9	LP(1)O2 s(81.08%)p0.23(18.91%)d0.00(0.01%)	1.999458290	-0.901925131 Hartree
10	LP(2)O2 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.995592128	-0.375202838 Hartree
11	RY*(1)O1 s(0.00%)p1.00(61.69%)d0.62(38.31%)	0.004407872	1.275851799 Hartree
12	RY*(2)O1 s(41.08%)p1.43(58.91%)d0.00(0.01%)	0.000591230	1.065676979 Hartree
13	RY*(3)O1 s(0.02%)p9.68(0.20%)d99.99(99.78%)	0.000010311	2.560189533 Hartree
14	RY*(4)O1 s(58.15%)p0.72(41.85%)d0.00(0.00%)	0.000002829	0.824928676 Hartree
15	RY*(5)O1 s(99.74%)p0.00(0.26%)d0.00(0.00%)	0.000000814	3.188877641 Hartree
16	RY*(6)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.730734831 Hartree
17	RY*(7)O1 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000000000	1.999623074 Hartree
18	RY*(8)O1 s(0.00%)p1.00(38.36%)d1.61(61.64%)	0.000000000	1.629506428 Hartree
19	RY*(9)O1 s(0.01%)p0.00(0.00%)d1.00(99.99%)	0.000000998	1.732667464 Hartree
20	RY*(10)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.855144355 Hartree
21	RY*(1)O2 s(0.00%)p1.00(61.69%)d0.62(38.31%)	0.004407872	1.275851799 Hartree
22	RY*(2)O2 s(41.08%)p1.43(58.91%)d0.00(0.01%)	0.000591230	1.065676979 Hartree
23	RY*(3)O2 s(0.02%)p9.68(0.20%)d99.99(99.78%)	0.000010311	2.560189533 Hartree
24	RY*(4)O2 s(58.15%)p0.72(41.85%)d0.00(0.00%)	0.000002829	0.824928676 Hartree
25	RY*(5)O2 s(99.74%)p0.00(0.26%)d0.00(0.00%)	0.000000814	3.188877641 Hartree
26	RY*(6)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.730734831 Hartree
27	RY*(7)O2 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000000000	1.999623074 Hartree
28	RY*(8)O2 s(0.00%)p1.00(38.36%)d1.61(61.64%)	0.000000000	1.629506428 Hartree
29	RY*(9)O2 s(0.01%)p0.00(0.00%)d1.00(99.99%)	0.000000998	1.732667464 Hartree
30	RY*(10)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.855144355 Hartree

Display Range		- / 30
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)O1-O2	112, 113	1.999999999	-1.086951061 Hartree
2	BD(2)O1-O2	114, 115	1.999999999	-0.515236380 Hartree
3	CR(1)O1	116	1.999935512	-19.163594999 Hartree
4	CR(1)O2	117	1.999935512	-19.163594999 Hartree
5	LP(1)O1	118	1.999458290	-0.901925131 Hartree
6	LP(2)O1	119	1.995592128	-0.375202838 Hartree
7	LP(1)O2	120	1.999458290	-0.901925131 Hartree
8	LP(2)O2	121	1.995592128	-0.375202838 Hartree
9	RY*(1)O1	122	0.004407872	1.275851799 Hartree
10	RY*(2)O1	123	0.000591230	1.065676979 Hartree
11	RY*(3)O1	124	0.000010311	2.560189533 Hartree
12	RY*(4)O1	125	0.000002829	0.824928676 Hartree
13	RY*(5)O1	126	0.000000814	3.188877641 Hartree
14	RY*(6)O1	127	0.000000000	1.730734831 Hartree
15	RY*(7)O1	128	0.000000000	1.999623074 Hartree
16	RY*(8)O1	129	0.000000000	1.629506428 Hartree
17	RY*(9)O1	130	0.000000998	1.732667464 Hartree
18	RY*(10)O1	131	0.000000000	0.855144355 Hartree
19	RY*(1)O2	132	0.004407872	1.275851799 Hartree
20	RY*(2)O2	133	0.000591230	1.065676979 Hartree
21	RY*(3)O2	134	0.000010311	2.560189533 Hartree
22	RY*(4)O2	135	0.000002829	0.824928676 Hartree
23	RY*(5)O2	136	0.000000814	3.188877641 Hartree
24	RY*(6)O2	137	0.000000000	1.730734831 Hartree
25	RY*(7)O2	138	0.000000000	1.999623074 Hartree
26	RY*(8)O2	139	0.000000000	1.629506428 Hartree
27	RY*(9)O2	140	0.000000998	1.732667464 Hartree
28	RY*(10)O2	141	0.000000000	0.855144355 Hartree
29	BD*(1)O1-O2		0.000000031	0.359078142 Hartree
30	BD*(2)O1-O2		0.000000000	-0.160978934 Hartree

In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams