WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	O(3)
Symmetry	OH
Basis	6-311+G(2d,p)
UB3LYP Energy	-75.0900594903 Hartree
Dipole Moment	0.0000 Debye
Server	batch (331943)
CPU time	1.1 sec

Atom	Symbol	Charge
1	O	0.000000

Display Range		- / 54
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1G	1	-19.27823 Hartree
2	-	1	-1.02514 Hartree
3	-	1	-0.46637 Hartree
4	-	1	-0.46637 Hartree
5	-	1	-0.39155 Hartree
6	A1G	0	0.08064 Hartree
7	-	0	0.14013 Hartree
8	-	0	0.14013 Hartree
9	-	0	0.14715 Hartree
10	-	0	0.92387 Hartree
11	-	0	0.92387 Hartree
12	-	0	0.96265 Hartree
13	-	0	1.14903 Hartree
14	-	0	1.35840 Hartree
15	T2G	0	1.35840 Hartree
16	T2G	0	1.39946 Hartree
17	T2G	0	1.39946 Hartree
18	-	0	1.41431 Hartree
19	T1U	0	4.76121 Hartree
20	T1U	0	4.76121 Hartree
21	T1U	0	4.82673 Hartree
22	-	0	6.48970 Hartree
23	T2G	0	6.48970 Hartree
24	T2G	0	6.55266 Hartree
25	T2G	0	6.55266 Hartree
26	-	0	6.57360 Hartree
27	A1G	0	49.57090 Hartree
28	A1G	1	-19.22640 Hartree
29	-	1	-0.86659 Hartree
30	-	1	-0.33946 Hartree
31	-	0	-0.19045 Hartree
32	-	0	-0.19045 Hartree
33	A1G	0	0.09423 Hartree
34	-	0	0.15147 Hartree
35	-	0	0.16608 Hartree
36	-	0	0.16608 Hartree
37	-	0	0.98524 Hartree
38	-	0	1.01140 Hartree
39	-	0	1.01140 Hartree
40	-	0	1.21899 Hartree
41	T2G	0	1.45798 Hartree
42	T2G	0	1.45798 Hartree
43	-	0	1.46263 Hartree
44	T2G	0	1.47075 Hartree
45	-	0	1.47075 Hartree
46	T1U	0	4.86984 Hartree
47	T1U	0	4.90003 Hartree
48	T1U	0	4.90003 Hartree
49	T2G	0	6.66423 Hartree
50	T2G	0	6.66423 Hartree
51	EG	0	6.67369 Hartree
52	T2G	0	6.70554 Hartree
53	EG	0	6.70561 Hartree
54	A1G	0	49.62347 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	O	-1.00000

Atom	Symbol	Charge
1	O	1.00000

Display Range		- / 27
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1s)		********** Hartree
2	O1 Val(2s)		********** Hartree
3	O1 Ryd(3s)		********** Hartree
4	O1 Ryd(4s)		********** Hartree
5	O1 Ryd(5s)		********** Hartree
6	O1 Val(2p)		********** Hartree
7	O1 Ryd(3p)		********** Hartree
8	O1 Ryd(4p)		********** Hartree
9	O1 Ryd(5p)		********** Hartree
10	O1 Val(2p)		********** Hartree
11	O1 Ryd(3p)		********** Hartree
12	O1 Ryd(4p)		********** Hartree
13	O1 Ryd(5p)		********** Hartree
14	O1 Val(2p)		********** Hartree
15	O1 Ryd(3p)		********** Hartree
16	O1 Ryd(4p)		********** Hartree
17	O1 Ryd(5p)		********** Hartree
18	O1 Ryd(3d)		********** Hartree
19	O1 Ryd(4d)		********** Hartree
20	O1 Ryd(3d)		********** Hartree
21	O1 Ryd(4d)		********** Hartree
22	O1 Ryd(3d)		********** Hartree
23	O1 Ryd(4d)		********** Hartree
24	O1 Ryd(3d)		********** Hartree
25	O1 Ryd(4d)		********** Hartree
26	O1 Ryd(3d)		********** Hartree
27	O1 Ryd(4d)		********** Hartree

Display Range		- / 54
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)O1 s(100.00%)		********** Hartree
2	LP(1)O1 s(99.96%)p0.00(0.00%)d0.00(0.04%)		********** Hartree
3	LP(2)O1 s(0.00%)p1.00(100.00%)		********** Hartree
4	LP(3)O1 s(0.00%)p1.00(100.00%)		********** Hartree
5	LP(4)O1 s(0.00%)p1.00(100.00%)		********** Hartree
6	RY(1)O1 s(100.00%)p0.00(0.00%)d0.00(0.00%)		********** Hartree
7	RY(2)O1 s(45.53%)p0.00(0.00%)d1.20(54.47%)		********** Hartree
8	RY(3)O1 s(100.00%)		********** Hartree
9	RY(4)O1 s(0.00%)p1.00(100.00%)		********** Hartree
10	RY(5)O1 s(0.00%)p1.00(100.00%)		********** Hartree
11	RY(6)O1 s(0.00%)p1.00(100.00%)		********** Hartree
12	RY(7)O1 s(0.00%)p1.00(100.00%)		********** Hartree
13	RY(8)O1 s(0.00%)p1.00(100.00%)		********** Hartree
14	RY(9)O1 s(0.00%)p1.00(100.00%)		********** Hartree
15	RY(10)O1 s(0.00%)p1.00(100.00%)		********** Hartree
16	RY(11)O1 s(0.00%)p1.00(100.00%)		********** Hartree
17	RY(12)O1 s(0.00%)p1.00(100.00%)		********** Hartree
18	RY(13)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)		********** Hartree
19	RY(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)		********** Hartree
20	RY(15)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)		********** Hartree
21	RY(16)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)		********** Hartree
22	RY(17)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)		********** Hartree
23	RY(18)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)		********** Hartree
24	RY(19)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)		********** Hartree
25	RY(20)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)		********** Hartree
26	RY(21)O1 s(17.52%)p0.00(0.00%)d4.71(82.48%)		********** Hartree
27	RY(22)O1 s(36.99%)p0.00(0.00%)d1.70(63.01%)		********** Hartree
28	CR(1)O1 s(100.00%)		********** Hartree
29	LP(1)O1 s(99.96%)p0.00(0.00%)d0.00(0.04%)		********** Hartree
30	LP(2)O1 s(0.00%)p1.00(100.00%)		********** Hartree
31	LP(3)O1 s(0.00%)p1.00(100.00%)		********** Hartree
32	LP(4)O1 s(0.00%)p1.00(100.00%)		********** Hartree
33	RY(1)O1 s(100.00%)p0.00(0.00%)d0.00(0.00%)		********** Hartree
34	RY(2)O1 s(45.53%)p0.00(0.00%)d1.20(54.47%)		********** Hartree
35	RY(3)O1 s(100.00%)		********** Hartree
36	RY(4)O1 s(0.00%)p1.00(100.00%)		********** Hartree
37	RY(5)O1 s(0.00%)p1.00(100.00%)		********** Hartree
38	RY(6)O1 s(0.00%)p1.00(100.00%)		********** Hartree
39	RY(7)O1 s(0.00%)p1.00(100.00%)		********** Hartree
40	RY(8)O1 s(0.00%)p1.00(100.00%)		********** Hartree
41	RY(9)O1 s(0.00%)p1.00(100.00%)		********** Hartree
42	RY(10)O1 s(0.00%)p1.00(100.00%)		********** Hartree
43	RY(11)O1 s(0.00%)p1.00(100.00%)		********** Hartree
44	RY(12)O1 s(0.00%)p1.00(100.00%)		********** Hartree
45	RY(13)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)		********** Hartree
46	RY(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)		********** Hartree
47	RY(15)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)		********** Hartree
48	RY(16)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)		********** Hartree
49	RY(17)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)		********** Hartree
50	RY(18)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)		********** Hartree
51	RY(19)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)		********** Hartree
52	RY(20)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)		********** Hartree
53	RY(21)O1 s(17.52%)p0.00(0.00%)d4.71(82.48%)		********** Hartree
54	RY(22)O1 s(36.99%)p0.00(0.00%)d1.70(63.01%)		********** Hartree

Display Range		- / 54
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)O1	109		********** Hartree
2	LP(1)O1	110		********** Hartree
3	LP(2)O1	111		********** Hartree
4	LP(3)O1	112		********** Hartree
5	LP(4)O1	113		********** Hartree
6	RY(1)O1	114		********** Hartree
7	RY(2)O1	115		********** Hartree
8	RY(3)O1	116		********** Hartree
9	RY(4)O1	117		********** Hartree
10	RY(5)O1	118		********** Hartree
11	RY(6)O1	119		********** Hartree
12	RY(7)O1	120		********** Hartree
13	RY(8)O1	121		********** Hartree
14	RY(9)O1	122		********** Hartree
15	RY(10)O1	123		********** Hartree
16	RY(11)O1	124		********** Hartree
17	RY(12)O1	125		********** Hartree
18	RY(13)O1	126		********** Hartree
19	RY(14)O1	127		********** Hartree
20	RY(15)O1	128		********** Hartree
21	RY(16)O1	129		********** Hartree
22	RY(17)O1	130		********** Hartree
23	RY(18)O1	131		********** Hartree
24	RY(19)O1	132		********** Hartree
25	RY(20)O1	133		********** Hartree
26	RY(21)O1	134		********** Hartree
27	RY(22)O1	135		********** Hartree
28	CR(1)O1	136		********** Hartree
29	LP(1)O1	137		********** Hartree
30	LP(2)O1	138		********** Hartree
31	LP(3)O1	139		********** Hartree
32	LP(4)O1	140		********** Hartree
33	RY(1)O1	141		********** Hartree
34	RY(2)O1	142		********** Hartree
35	RY(3)O1	143		********** Hartree
36	RY(4)O1	144		********** Hartree
37	RY(5)O1	145		********** Hartree
38	RY(6)O1	146		********** Hartree
39	RY(7)O1	147		********** Hartree
40	RY(8)O1	148		********** Hartree
41	RY(9)O1	149		********** Hartree
42	RY(10)O1	150		********** Hartree
43	RY(11)O1	151		********** Hartree
44	RY(12)O1	152		********** Hartree
45	RY(13)O1	153		********** Hartree
46	RY(14)O1	154		********** Hartree
47	RY(15)O1	155		********** Hartree
48	RY(16)O1	156		********** Hartree
49	RY(17)O1	157		********** Hartree
50	RY(18)O1	158		********** Hartree
51	RY(19)O1	159		********** Hartree
52	RY(20)O1	160		********** Hartree
53	RY(21)O1	161		********** Hartree
54	RY(22)O1	162		********** Hartree

THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886)