WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	NO2(1-)
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-205.120386358 Hartree
Dipole Moment	0.2625 Debye
Server	batch (390504)
CPU time	1.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	113.3607333	3.78130704342
b	13.6309325	0.45467896661
c	12.1678261	0.40587499036

Atom	Symbol	Charge
1	N	0.086525
2	O	-0.543262
3	O	-0.543262

Display Range		- / 45
Orbital	Symmetry	Occupancy	Energy	Actions
1	B2	2	-18.86452 Hartree
2	A1	2	-18.86451 Hartree
3	A1	2	-14.18601 Hartree
4	A1	2	-0.85948 Hartree
5	B2	2	-0.69275 Hartree
6	A1	2	-0.32230 Hartree
7	B2	2	-0.18705 Hartree
8	B1	2	-0.17362 Hartree
9	A1	2	-0.16832 Hartree
10	A2	2	-0.00602 Hartree
11	B2	2	0.01860 Hartree
12	A1	2	0.05623 Hartree
13	B1	0	0.24240 Hartree
14	A1	0	0.55486 Hartree
15	B2	0	0.58926 Hartree
16	A1	0	0.90664 Hartree
17	B2	0	0.90860 Hartree
18	A1	0	0.92805 Hartree
19	B1	0	0.94464 Hartree
20	B2	0	1.12140 Hartree
21	A1	0	1.13707 Hartree
22	A1	0	1.17657 Hartree
23	A2	0	1.21276 Hartree
24	B1	0	1.22167 Hartree
25	B2	0	1.30853 Hartree
26	A1	0	1.50178 Hartree
27	B2	0	1.62951 Hartree
28	A2	0	1.71683 Hartree
29	B1	0	1.77013 Hartree
30	A1	0	1.77073 Hartree
31	B2	0	2.09113 Hartree
32	A2	0	2.11289 Hartree
33	B1	0	2.13115 Hartree
34	A1	0	2.13984 Hartree
35	B2	0	2.34652 Hartree
36	A1	0	2.50902 Hartree
37	B1	0	2.71849 Hartree
38	B2	0	2.74322 Hartree
39	A2	0	2.87853 Hartree
40	A1	0	2.94952 Hartree
41	B2	0	3.08659 Hartree
42	A1	0	3.18626 Hartree
43	A1	0	3.63448 Hartree
44	B2	0	3.88222 Hartree
45	A1	0	3.97482 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	N	0.20309
2	O	-0.60155
3	O	-0.60155

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	1.999997569	-14.185948237 Hartree
2	N1 Val(2s)	1.503984932	-0.213435234 Hartree
3	N1 Ryd(3s)	0.031664850	1.259264990 Hartree
4	N1 Ryd(4s)	0.000099078	3.759016720 Hartree
5	N1 Val(2p)	0.962890713	0.054741821 Hartree
6	N1 Ryd(3p)	0.001031263	0.955926162 Hartree
7	N1 Val(2p)	0.853487654	0.182748220 Hartree
8	N1 Ryd(3p)	0.017690638	1.005562061 Hartree
9	N1 Val(2p)	1.405485639	0.075576692 Hartree
10	N1 Ryd(3p)	0.006428423	0.988449808 Hartree
11	N1 Ryd(3d)	0.003046409	2.296037562 Hartree
12	N1 Ryd(3d)	0.001907145	2.159415277 Hartree
13	N1 Ryd(3d)	0.004011710	2.720644773 Hartree
14	N1 Ryd(3d)	0.002420384	2.599127212 Hartree
15	N1 Ryd(3d)	0.002762705	2.341160710 Hartree
16	O2 Cor(1s)	1.999998907	-18.864473912 Hartree
17	O2 Val(2s)	1.779508504	-0.453709152 Hartree
18	O2 Ryd(3s)	0.005289957	1.509001446 Hartree
19	O2 Ryd(4s)	0.000133840	3.486190677 Hartree
20	O2 Val(2p)	1.512251351	0.015579266 Hartree
21	O2 Ryd(3p)	0.000826273	1.220168818 Hartree
22	O2 Val(2p)	1.509485086	0.030818772 Hartree
23	O2 Ryd(3p)	0.002207517	1.373745380 Hartree
24	O2 Val(2p)	1.781583456	0.017028907 Hartree
25	O2 Ryd(3p)	0.001844672	1.309906384 Hartree
26	O2 Ryd(3d)	0.001760012	2.254269573 Hartree
27	O2 Ryd(3d)	0.000724599	2.161846586 Hartree
28	O2 Ryd(3d)	0.002752071	2.604297625 Hartree
29	O2 Ryd(3d)	0.001941354	2.436213453 Hartree
30	O2 Ryd(3d)	0.001237843	2.288142587 Hartree
31	O3 Cor(1s)	1.999998907	-18.864473912 Hartree
32	O3 Val(2s)	1.779508504	-0.453709152 Hartree
33	O3 Ryd(3s)	0.005289957	1.509001446 Hartree
34	O3 Ryd(4s)	0.000133840	3.486190677 Hartree
35	O3 Val(2p)	1.512251351	0.015579266 Hartree
36	O3 Ryd(3p)	0.000826273	1.220168818 Hartree
37	O3 Val(2p)	1.509485086	0.030818772 Hartree
38	O3 Ryd(3p)	0.002207517	1.373745380 Hartree
39	O3 Val(2p)	1.781583456	0.017028907 Hartree
40	O3 Ryd(3p)	0.001844672	1.309906384 Hartree
41	O3 Ryd(3d)	0.001760012	2.254269573 Hartree
42	O3 Ryd(3d)	0.000724599	2.161846586 Hartree
43	O3 Ryd(3d)	0.002752071	2.604297625 Hartree
44	O3 Ryd(3d)	0.001941354	2.436213453 Hartree
45	O3 Ryd(3d)	0.001237843	2.288142587 Hartree

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	1.999997569	-14.185948237 Hartree
2	CR(1)O2 s(100.00%)	1.999998907	-18.864473912 Hartree
3	CR(1)O3 s(100.00%)	1.999998907	-18.864473912 Hartree
4	LP(1)N1 s(54.04%)p0.85(45.91%)d0.00(0.04%)	1.996184954	-0.175382779 Hartree
5	LP(1)O2 s(71.98%)p0.39(28.00%)d0.00(0.02%)	1.995345856	-0.371129887 Hartree
6	LP(2)O2 s(2.90%)p33.50(97.02%)d0.03(0.08%)	1.939441676	-0.009942915 Hartree
7	LP(1)O3 s(71.98%)p0.39(28.00%)d0.00(0.02%)	1.995345856	-0.371129887 Hartree
8	LP(2)O3 s(2.90%)p33.50(97.02%)d0.03(0.08%)	1.939441676	-0.009942915 Hartree
9	LP(3)O3 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.514603071	0.015308136 Hartree
10	BD(1)N1(O2) 1s(0.00%)p1.00(99.64%)d0.00(0.36%)	0.964260409	0.055315557 Hartree
11	BD(1)O2(N1) 2s(0.00%)p1.00(99.82%)d0.00(0.18%)	1.514495215	0.015991757 Hartree
12	BD(2)N1(O2) 1s(23.92%)p3.17(75.84%)d0.01(0.24%)	0.902534837	0.131925538 Hartree
13	BD(2)O2(N1) 2s(25.42%)p2.92(74.25%)d0.01(0.32%)	1.146972509	-0.010305567 Hartree
14	BD(1)N1(O3) 1s(23.92%)p3.17(75.84%)d0.01(0.24%)	0.902534837	0.131925538 Hartree
15	BD(1)O3(N1) 3s(25.42%)p2.92(74.25%)d0.01(0.32%)	1.146972509	-0.010305567 Hartree
16	RY(1)N1 s(71.52%)p0.03(2.34%)d0.37(26.14%)	0.011773004	1.431990230 Hartree
17	RY(2)N1 s(0.00%)p1.00(92.59%)d0.08(7.41%)	0.011691098	1.043009590 Hartree
18	RY(3)N1 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.004615121	2.292380678 Hartree
19	RY(4)N1 s(14.62%)p4.60(67.17%)d1.25(18.21%)	0.002315175	1.527495888 Hartree
20	RY(5)N1 s(0.00%)p1.00(7.77%)d11.87(92.23%)	0.001001157	2.657552848 Hartree
21	RY(6)N1 s(84.43%)p0.00(0.17%)d0.18(15.40%)	0.000000053	3.423609977 Hartree
22	RY(7)N1 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000000000	2.159034053 Hartree
23	RY(8)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.959390533 Hartree
24	RY(9)N1 s(23.75%)p1.33(31.58%)d1.88(44.66%)	0.000000898	2.259473752 Hartree
25	RY(10)N1 s(3.80%)p0.21(0.79%)d25.14(95.42%)	0.000000000	2.286515370 Hartree
26	RY(1)O2 s(24.08%)p2.88(69.25%)d0.28(6.67%)	0.003714389	1.405035113 Hartree
27	RY(2)O2 s(0.00%)p1.00(85.25%)d0.17(14.75%)	0.001067021	1.317610885 Hartree
28	RY(3)O2 s(33.15%)p1.83(60.76%)d0.18(6.09%)	0.000463768	1.746026920 Hartree
29	RY(4)O2 s(1.60%)p3.08(4.94%)d58.37(93.46%)	0.000033543	2.579972164 Hartree
30	RY(5)O2 s(5.38%)p1.19(6.41%)d16.39(88.21%)	0.000012220	2.232930884 Hartree
31	RY(6)O2 s(0.00%)p1.00(14.33%)d5.98(85.67%)	0.000000000	2.160931474 Hartree
32	RY(7)O2 s(0.00%)p1.00(0.60%)d99.99(99.40%)	0.000000000	2.157330126 Hartree
33	RY(8)O2 s(66.49%)p0.24(15.88%)d0.27(17.63%)	0.000000000	3.183398335 Hartree
34	RY(9)O2 s(52.56%)p0.74(39.03%)d0.16(8.41%)	0.000000329	1.472035600 Hartree
35	RY(10)O2 s(16.43%)p0.27(4.46%)d4.81(79.11%)	0.000000011	2.373615432 Hartree
36	RY(1)O3 s(24.08%)p2.88(69.25%)d0.28(6.67%)	0.003714389	1.405035113 Hartree
37	RY(2)O3 s(0.00%)p1.00(85.22%)d0.17(14.78%)	0.000959164	1.318294506 Hartree
38	RY(3)O3 s(33.15%)p1.83(60.76%)d0.18(6.09%)	0.000463768	1.746026920 Hartree
39	RY(4)O3 s(1.60%)p3.08(4.94%)d58.37(93.46%)	0.000033543	2.579972164 Hartree
40	RY(5)O3 s(5.38%)p1.19(6.41%)d16.39(88.21%)	0.000012220	2.232930884 Hartree
41	RY(6)O3 s(0.00%)p1.00(14.33%)d5.98(85.67%)	0.000000000	2.160923208 Hartree
42	RY(7)O3 s(0.00%)p1.00(0.60%)d99.99(99.40%)	0.000000000	2.157338393 Hartree
43	RY(8)O3 s(52.56%)p0.74(39.03%)d0.16(8.41%)	0.000000329	1.472035595 Hartree
44	RY(9)O3 s(66.49%)p0.24(15.88%)d0.27(17.63%)	0.000000000	3.183398346 Hartree
45	RY(10)O3 s(16.43%)p0.27(4.46%)d4.81(79.11%)	0.000000011	2.373615426 Hartree

Display Range		- / 45
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	1	1.999997569	-14.185948237 Hartree
2	CR(1)O2	2	1.999998907	-18.864473912 Hartree
3	CR(1)O3	3	1.999998907	-18.864473912 Hartree
4	LP(1)N1	4	1.996184954	-0.175382779 Hartree
5	LP(1)O2	5	1.995345856	-0.371129887 Hartree
6	LP(2)O2	6	1.939441676	-0.009942915 Hartree
7	LP(1)O3	7	1.995345856	-0.371129887 Hartree
8	LP(2)O3	8	1.939441676	-0.009942915 Hartree
9	LP(3)O3	9	1.514603071	0.015308136 Hartree
10	BD(1)N1-O2	10, 11	1.999040836	-0.115782480 Hartree
11	BD(2)N1-O2	12, 13	1.997570190	-0.581455152 Hartree
12	BD(1)N1-O3	14, 15	1.997570190	-0.581455152 Hartree
13	BD*(1)N1-O2		0.479714787	0.187089794 Hartree
14	BD*(2)N1-O2		0.051937156	0.703075123 Hartree
15	BD*(1)N1-O3		0.051937156	0.703075123 Hartree
16	RY(1)N1	16	0.011773004	1.431990230 Hartree
17	RY(2)N1	17	0.011691098	1.043009590 Hartree
18	RY(3)N1	18	0.004615121	2.292380678 Hartree
19	RY(4)N1	19	0.002315175	1.527495888 Hartree
20	RY(5)N1	20	0.001001157	2.657552848 Hartree
21	RY(6)N1	21	0.000000053	3.423609977 Hartree
22	RY(7)N1	22	0.000000000	2.159034053 Hartree
23	RY(8)N1	23	0.000000000	0.959390533 Hartree
24	RY(9)N1	24	0.000000898	2.259473752 Hartree
25	RY(10)N1	25	0.000000000	2.286515370 Hartree
26	RY(1)O2	26	0.003714389	1.405035113 Hartree
27	RY(2)O2	27	0.001067021	1.317610885 Hartree
28	RY(3)O2	28	0.000463768	1.746026920 Hartree
29	RY(4)O2	29	0.000033543	2.579972164 Hartree
30	RY(5)O2	30	0.000012220	2.232930884 Hartree
31	RY(6)O2	31	0.000000000	2.160931474 Hartree
32	RY(7)O2	32	0.000000000	2.157330126 Hartree
33	RY(8)O2	33	0.000000000	3.183398335 Hartree
34	RY(9)O2	34	0.000000329	1.472035600 Hartree
35	RY(10)O2	35	0.000000011	2.373615432 Hartree
36	RY(1)O3	36	0.003714389	1.405035113 Hartree
37	RY(2)O3	37	0.000959164	1.318294506 Hartree
38	RY(3)O3	38	0.000463768	1.746026920 Hartree
39	RY(4)O3	39	0.000033543	2.579972164 Hartree
40	RY(5)O3	40	0.000012220	2.232930884 Hartree
41	RY(6)O3	41	0.000000000	2.160923208 Hartree
42	RY(7)O3	42	0.000000000	2.157338393 Hartree
43	RY(8)O3	43	0.000000329	1.472035595 Hartree
44	RY(9)O3	44	0.000000000	3.183398346 Hartree
45	RY(10)O3	45	0.000000011	2.373615426 Hartree

THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919