WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	NO2(1+)
Symmetry	D*H
Basis	6-31G(d)
RB3LYP Energy	-204.711827412 Hartree
Dipole Moment	0.0000 Debye
Server	batch (55051)
CPU time	12.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.0000000	0.00000000000
b	12.3919072	0.41334953129
c	12.3919072	0.41334953129

Atom	Symbol	Charge
1	N	1.191317
2	O	-0.095658
3	O	-0.095658

Display Range		- / 45
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGG	2	-19.69256 Hartree
2	SGU	2	-19.69254 Hartree
3	SGG	2	-15.02661 Hartree
4	SGG	2	-1.71844 Hartree
5	SGU	2	-1.61298 Hartree
6	SGG	2	-1.01523 Hartree
7	PIU	2	-0.98285 Hartree
8	PIU	2	-0.98285 Hartree
9	SGU	2	-0.94598 Hartree
10	PIG	2	-0.76650 Hartree
11	PIG	2	-0.76650 Hartree
12	PIU	0	-0.42296 Hartree
13	PIU	0	-0.42296 Hartree
14	SGG	0	-0.26760 Hartree
15	SGU	0	0.19336 Hartree
16	SGG	0	0.24826 Hartree
17	PIU	0	0.26858 Hartree
18	PIU	0	0.26858 Hartree
19	SGU	0	0.29976 Hartree
20	SGG	0	0.44171 Hartree
21	PIG	0	0.53496 Hartree
22	PIG	0	0.53496 Hartree
23	PIU	0	0.67814 Hartree
24	PIU	0	0.67814 Hartree
25	SGU	0	0.68459 Hartree
26	DLTG	0	0.98489 Hartree
27	DLTG	0	0.98490 Hartree
28	PIG	0	1.03745 Hartree
29	PIG	0	1.03745 Hartree
30	SGG	0	1.08661 Hartree
31	DLTU	0	1.34871 Hartree
32	DLTU	0	1.34871 Hartree
33	DLTG	0	1.67593 Hartree
34	DLTG	0	1.67593 Hartree
35	SGU	0	1.70703 Hartree
36	PIU	0	1.79363 Hartree
37	PIU	0	1.79363 Hartree
38	SGG	0	2.32883 Hartree
39	SGG	0	2.49941 Hartree
40	SGU	0	2.59578 Hartree
41	PIG	0	2.61441 Hartree
42	PIG	0	2.61441 Hartree
43	SGG	0	3.33153 Hartree
44	SGG	0	3.67515 Hartree
45	SGU	0	4.48109 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	N	0.85735
2	O	0.07133
3	O	0.07133

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1S)	1.999799615	-14.897113396 Hartree
2	N1 Val(2S)	0.977340464	-0.883568612 Hartree
3	N1 Ryd(4S)	0.001184427	2.128827082 Hartree
4	N1 Ryd(3S)	0.000037279	1.157305276 Hartree
5	N1 Val(2p)	1.079196153	-0.706414136 Hartree
6	N1 Ryd(3p)	0.000347791	0.294643881 Hartree
7	N1 Val(2p)	1.079196153	-0.706414136 Hartree
8	N1 Ryd(3p)	0.000347791	0.294643881 Hartree
9	N1 Val(2p)	0.977324487	-0.573613513 Hartree
10	N1 Ryd(3p)	0.018727318	0.305149711 Hartree
11	N1 Ryd(3d)	0.000000000	1.320327738 Hartree
12	N1 Ryd(3d)	0.004273024	2.385861955 Hartree
13	N1 Ryd(3d)	0.004273024	2.385861955 Hartree
14	N1 Ryd(3d)	0.000000000	1.320322561 Hartree
15	N1 Ryd(3d)	0.000606401	3.262165486 Hartree
16	O2 Cor(1S)	1.999795603	-19.463818460 Hartree
17	O2 Val(2S)	1.739226051	-1.329061890 Hartree
18	O2 Ryd(3S)	0.001269883	1.543744086 Hartree
19	O2 Ryd(4S)	0.000038802	3.681904372 Hartree
20	O2 Val(2p)	1.447391238	-0.710348993 Hartree
21	O2 Ryd(3p)	0.001844156	0.607695425 Hartree
22	O2 Val(2p)	1.447391238	-0.710348993 Hartree
23	O2 Ryd(3p)	0.001844156	0.607695425 Hartree
24	O2 Val(2p)	1.265969100	-0.696993196 Hartree
25	O2 Ryd(3p)	0.000775876	0.611919480 Hartree
26	O2 Ryd(3d)	0.000000000	1.344605301 Hartree
27	O2 Ryd(3d)	0.008856123	1.493038983 Hartree
28	O2 Ryd(3d)	0.008856123	1.493038983 Hartree
29	O2 Ryd(3d)	0.000000000	1.344604737 Hartree
30	O2 Ryd(3d)	0.005414691	2.203312651 Hartree
31	O3 Cor(1S)	1.999795603	-19.463818460 Hartree
32	O3 Val(2S)	1.739226051	-1.329061890 Hartree
33	O3 Ryd(3S)	0.001269883	1.543744086 Hartree
34	O3 Ryd(4S)	0.000038802	3.681904372 Hartree
35	O3 Val(2p)	1.447391238	-0.710348993 Hartree
36	O3 Ryd(3p)	0.001844156	0.607695425 Hartree
37	O3 Val(2p)	1.447391238	-0.710348993 Hartree
38	O3 Ryd(3p)	0.001844156	0.607695425 Hartree
39	O3 Val(2p)	1.265969100	-0.696993196 Hartree
40	O3 Ryd(3p)	0.000775876	0.611919480 Hartree
41	O3 Ryd(3d)	0.000000000	1.344605301 Hartree
42	O3 Ryd(3d)	0.008856123	1.493038983 Hartree
43	O3 Ryd(3d)	0.008856123	1.493038983 Hartree
44	O3 Ryd(3d)	0.000000000	1.344604737 Hartree
45	O3 Ryd(3d)	0.005414691	2.203312651 Hartree

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)N1(O2) 1s(49.99%)p1.00(50.00%)d0.00(0.01%)	0.978046121	-0.726394366 Hartree
2	BD(1)O2(N1) 2s(24.85%)p3.01(74.69%)d0.02(0.45%)	1.041067434	-0.788212643 Hartree
3	BD(1)N1(O3) 1s(49.99%)p1.00(50.00%)d0.00(0.01%)	0.978046121	-0.726394366 Hartree
4	BD(1)O3(N1) 3s(24.85%)p3.01(74.69%)d0.02(0.45%)	1.041067434	-0.788212643 Hartree
5	BD(2)N1(O3) 1s(0.00%)p1.00(99.82%)d0.00(0.18%)	1.077588782	-0.703241529 Hartree
6	BD(2)O3(N1) 3s(0.00%)p1.00(99.40%)d0.01(0.60%)	1.455953099	-0.712143812 Hartree
7	BD(3)N1(O3) 1s(0.00%)p1.00(99.82%)d0.00(0.18%)	1.077588782	-0.703241529 Hartree
8	BD(3)O3(N1) 3s(0.00%)p1.00(99.40%)d0.01(0.60%)	1.455953099	-0.712143812 Hartree
9	CR(1)N1 s(100.00%)	1.999799612	-14.897195637 Hartree
10	CR(1)O2 s(100.00%)p0.00(0.00%)	1.999793725	-19.465382916 Hartree
11	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999793725	-19.465382916 Hartree
12	LP(1)O2 s(75.17%)p0.33(24.80%)d0.00(0.03%)	1.970828233	-1.227572588 Hartree
13	LP(2)O2 s(0.00%)p1.00(99.39%)d0.01(0.61%)	1.456244943	-0.713275863 Hartree
14	LP(3)O2 s(0.00%)p1.00(99.39%)d0.01(0.61%)	1.456244943	-0.713275863 Hartree
15	LP(1)O3 s(75.17%)p0.33(24.80%)d0.00(0.03%)	1.970828233	-1.227572588 Hartree
16	RY*(1)N1 s(0.00%)p1.00(100.00%)	0.017345777	0.304993746 Hartree
17	RY*(2)N1 s(0.00%)p1.00(0.18%)d99.99(99.82%)	0.006228186	2.380234815 Hartree
18	RY*(3)N1 s(0.00%)p1.00(0.18%)d99.99(99.82%)	0.006228186	2.380234815 Hartree
19	RY*(4)N1 s(68.89%)p0.00(0.00%)d0.45(31.11%)	0.001730866	2.865164573 Hartree
20	RY*(5)N1 s(81.23%)p0.00(0.00%)d0.23(18.77%)	0.000051403	1.665575903 Hartree
21	RY*(6)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.320327738 Hartree
22	RY*(7)N1 s(0.00%)p1.00(100.00%)	0.000000000	0.297098413 Hartree
23	RY*(8)N1 s(0.00%)p1.00(100.00%)	0.000000000	0.297098413 Hartree
24	RY*(9)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.320322561 Hartree
25	RY*(10)N1 s(49.89%)p0.00(0.00%)d1.00(50.11%)	0.000000089	2.013402183 Hartree
26	RY*(1)O2 s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.001846574	0.617778023 Hartree
27	RY*(2)O2 s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.001846574	0.617778023 Hartree
28	RY*(3)O2 s(47.08%)p0.94(44.20%)d0.19(8.73%)	0.000672753	1.626802169 Hartree
29	RY*(4)O2 s(5.79%)p5.60(32.41%)d10.68(61.80%)	0.000104729	1.552050646 Hartree
30	RY*(5)O2 s(98.83%)p0.01(0.51%)d0.01(0.66%)	0.000022215	3.725377364 Hartree
31	RY*(6)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.344605301 Hartree
32	RY*(7)O2 s(0.00%)p1.00(0.76%)d99.99(99.24%)	0.000000000	1.485883255 Hartree
33	RY*(8)O2 s(0.00%)p1.00(0.76%)d99.99(99.24%)	0.000000000	1.485883255 Hartree
34	RY*(9)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.344604737 Hartree
35	RY*(10)O2 s(48.29%)p0.48(23.38%)d0.59(28.33%)	0.000000915	1.127945010 Hartree
36	RY*(1)O3 s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.002138417	0.616645972 Hartree
37	RY*(2)O3 s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.002138417	0.616645972 Hartree
38	RY*(3)O3 s(47.08%)p0.94(44.20%)d0.19(8.73%)	0.000672753	1.626802169 Hartree
39	RY*(4)O3 s(5.79%)p5.60(32.41%)d10.68(61.80%)	0.000104729	1.552050646 Hartree
40	RY*(5)O3 s(98.83%)p0.01(0.51%)d0.01(0.66%)	0.000022215	3.725377364 Hartree
41	RY*(6)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.344605301 Hartree
42	RY*(7)O3 s(0.00%)p1.00(0.76%)d99.99(99.24%)	0.000000000	1.485883255 Hartree
43	RY*(8)O3 s(0.00%)p1.00(0.76%)d99.99(99.24%)	0.000000000	1.485883255 Hartree
44	RY*(9)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.344604737 Hartree
45	RY*(10)O3 s(48.29%)p0.48(23.38%)d0.59(28.33%)	0.000000915	1.127945010 Hartree

Display Range		- / 45
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)N1-O2	1, 2	1.999406218	-1.681029587 Hartree
2	BD(1)N1-O3	3, 4	1.999406218	-1.681029587 Hartree
3	BD(2)N1-O3	5, 6	1.998153426	-0.913249640 Hartree
4	BD(3)N1-O3	7, 8	1.998153426	-0.913249640 Hartree
5	CR(1)N1	9	1.999799612	-14.897195637 Hartree
6	CR(1)O2	10	1.999793725	-19.465382916 Hartree
7	CR(1)O3	11	1.999793724	-19.465382906 Hartree
8	LP(1)O2	12	1.970828233	-1.227572588 Hartree
9	LP(2)O2	13	1.456244943	-0.713275863 Hartree
10	LP(3)O2	14	1.456244943	-0.713275863 Hartree
11	LP(1)O3	15	1.970828232	-1.227572587 Hartree
12	RY*(1)N1	16	0.017345777	0.304993746 Hartree
13	RY*(2)N1	17	0.006228186	2.380234815 Hartree
14	RY*(3)N1	18	0.006228186	2.380234815 Hartree
15	RY*(4)N1	19	0.001730866	2.865164573 Hartree
16	RY*(5)N1	20	0.000051403	1.665575903 Hartree
17	RY*(6)N1	21	0.000000000	1.320327738 Hartree
18	RY*(7)N1	22	0.000000000	0.297098413 Hartree
19	RY*(8)N1	23	0.000000000	0.297098413 Hartree
20	RY*(9)N1	24	0.000000000	1.320322561 Hartree
21	RY*(10)N1	25	0.000000089	2.013402183 Hartree
22	RY*(1)O2	26	0.001846574	0.617778023 Hartree
23	RY*(2)O2	27	0.001846574	0.617778023 Hartree
24	RY*(3)O2	28	0.000672753	1.626802169 Hartree
25	RY*(4)O2	29	0.000104729	1.552050646 Hartree
26	RY*(5)O2	30	0.000022215	3.725377364 Hartree
27	RY*(6)O2	31	0.000000000	1.344605301 Hartree
28	RY*(7)O2	32	0.000000000	1.485883255 Hartree
29	RY*(8)O2	33	0.000000000	1.485883255 Hartree
30	RY*(9)O2	34	0.000000000	1.344604737 Hartree
31	RY*(10)O2	35	0.000000915	1.127945010 Hartree
32	RY*(1)O3	36	0.002138417	0.616645972 Hartree
33	RY*(2)O3	37	0.002138417	0.616645972 Hartree
34	RY*(3)O3	38	0.000672753	1.626802169 Hartree
35	RY*(4)O3	39	0.000104729	1.552050646 Hartree
36	RY*(5)O3	40	0.000022215	3.725377364 Hartree
37	RY*(6)O3	41	0.000000000	1.344605301 Hartree
38	RY*(7)O3	42	0.000000000	1.485883255 Hartree
39	RY*(8)O3	43	0.000000000	1.485883255 Hartree
40	RY*(9)O3	44	0.000000000	1.344604737 Hartree
41	RY*(10)O3	45	0.000000915	1.127945010 Hartree
42	BD*(1)N1-O2		0.019707337	0.166422577 Hartree
43	BD*(1)N1-O3		0.019707337	0.166422577 Hartree
44	BD*(2)N1-O3		0.535388454	-0.502135700 Hartree
45	BD*(3)N1-O3		0.535388454	-0.502135700 Hartree

THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD