WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	Se
Symmetry	OH
Basis	6-311+G(2d,p)
RB3LYP Energy	-2401.43226111 Hartree
Dipole Moment	0.0000 Debye
Server	class (34165)
CPU time	2.2 sec

Atom	Symbol	Charge
1	Se	-0.000000

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1G	2	α	-453.91902
2	A1G	2	α	-58.1137
3	T1U	2	α	-52.17312
4	T1U	2	α	-52.16298
5	T1U	2	α	-52.16298
6	A1G	2	α	-7.86043
7	T1U	2	α	-5.82286
8	T1U	2	α	-5.79025
9	T1U	2	α	-5.79025
10	EG	2	α	-2.16696
11	T2G	2	α	-2.15845
12	T2G	2	α	-2.15845
13	T2G	2	α	-2.13239
14	EG	2	α	-2.13239
15	-	2	α	-0.67283
16	T1U	2	α	-0.26355
17	T1U	2	α	-0.26355
18	T1U	0	α	-0.23731
19	-	0	α	0.00015
20	-	0	α	0.03817
21	-	0	α	0.04238
22	-	0	α	0.04238
23	-	0	α	0.20026
24	T2G	0	α	0.20212
25	T2G	0	α	0.20212
26	T2G	0	α	0.22313
27	-	0	α	0.22313
28	-	0	α	0.33913
29	-	0	α	0.3597
30	-	0	α	0.3597
31	-	0	α	0.38706
32	-	0	α	1.17479
33	T2G	0	α	1.18108
34	T2G	0	α	1.18108
35	T2G	0	α	1.21493
36	-	0	α	1.21493
37	T1U	0	α	1.70332
38	T1U	0	α	1.74737
39	T1U	0	α	1.74737
40	T2G	0	α	4.28495
41	T2G	0	α	4.29551
42	T2G	0	α	4.29551
43	T2G	0	α	4.33339
44	T2G	0	α	4.33339
45	T2G	0	α	6.60225
46	T1U	0	α	6.77318
47	T1U	0	α	6.818
48	T1U	0	α	6.818
49	A1G	0	α	51.41147
50	T1U	0	α	260.48136
51	T1U	0	α	260.48749
52	T1U	0	α	260.48749
53	A1G	0	α	960.06055
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	Se	-0.00000

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	Se1 Cor(1S)	2.000000000	-	-453.885367960
2	Se1 Cor(2S)	2.000000000	-	-57.705290709
3	Se1 Cor(3S)	1.999998997	-	-8.302271133
4	Se1 Val(4S)	1.998914338	-	-0.672332271
5	Se1 Ryd(5S)	0.000018703	-	1.005288380
6	Se1 Ryd(6S)	-0.000000000	-	10.588466683
7	Se1 Ryd(8S)	0.000000000	-	392.978942735
8	Se1 Ryd(9S)	0.000000000	-	570.532459646
9	Se1 Ryd(7S)	-0.000000000	-	43.356096959
10	Se1 Cor(2p)	1.999999999	-	-52.141269495
11	Se1 Cor(3p)	1.999996489	-	-5.854690425
12	Se1 Ryd(4p)	0.000000000	-	-0.237291029
13	Se1 Val(5p)	0.000003511	-	2.815841340
14	Se1 Ryd(9p)	-0.000000000	-	101.403620972
15	Se1 Ryd(7p)	-0.000000000	-	58.052090247
16	Se1 Ryd(8p)	0.000000001	-	60.373790874
17	Se1 Ryd(6p)	-0.000000000	-	46.689787670
18	Se1 Cor(2p)	2.000000000	-	-52.130906677
19	Se1 Val(3p)	1.999999122	-	-5.822308135
20	Se1 Cor(4p)	2.000000000	-	-0.263561314
21	Se1 Ryd(5p)	0.000000878	-	2.855212365
22	Se1 Ryd(9p)	0.000000000	-	101.417611460
23	Se1 Ryd(7p)	0.000000000	-	58.072781481
24	Se1 Ryd(8p)	0.000000000	-	60.410233021
25	Se1 Ryd(6p)	-0.000000000	-	46.699109897
26	Se1 Cor(2p)	2.000000000	-	-52.130906677
27	Se1 Val(3p)	1.999999122	-	-5.822308135
28	Se1 Cor(4p)	2.000000000	-	-0.263561314
29	Se1 Ryd(5p)	0.000000878	-	2.855212365
30	Se1 Ryd(9p)	0.000000000	-	101.417611460
31	Se1 Ryd(7p)	0.000000000	-	58.072781481
32	Se1 Ryd(8p)	0.000000000	-	60.410233021
33	Se1 Ryd(6p)	0.000000000	-	46.699109897
34	Se1 Cor(3d)	1.999998728	-	-2.158447581
35	Se1 Ryd(4d)	0.000000613	-	0.558825232
36	Se1 Ryd(6d)	0.000000656	-	3.209969547
37	Se1 Ryd(5d)	0.000000002	-	1.909905608
38	Se1 Cor(3d)	1.999998728	-	-2.158447581
39	Se1 Ryd(4d)	0.000000613	-	0.558825232
40	Se1 Ryd(6d)	0.000000656	-	3.209969547
41	Se1 Ryd(5d)	0.000000002	-	1.909905608
42	Se1 Cor(3d)	1.999995629	-	-2.132383444
43	Se1 Ryd(4d)	0.000001682	-	0.589245328
44	Se1 Ryd(6d)	0.000002684	-	3.245828555
45	Se1 Ryd(5d)	0.000000005	-	1.936377435
46	Se1 Cor(3d)	1.999982028	-	-2.158331239
47	Se1 Ryd(4d)	0.000815424	-	0.562280827
48	Se1 Ryd(6d)	0.000003391	-	3.211615943
49	Se1 Ryd(5d)	0.000000130	-	1.913610558
50	Se1 Cor(3d)	1.999991095	-	-2.141032709
51	Se1 Ryd(4d)	0.000272929	-	0.580257161
52	Se1 Ryd(6d)	0.000002919	-	3.234424351
53	Se1 Ryd(5d)	0.000000047	-	1.928788476

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	CR(1)Se1 s(100.00%)	2.000000000	α	-453.885367960
2	CR(2)Se1 s(100.00%)	2.000000000	α	-57.705290709
3	CR(3)Se1 s(100.00%)	1.999998997	α	-8.302271133
4	CR(4)Se1 s(0.00%)p1.00(100.00%)	1.999999999	α	-52.141269495
5	CR(5)Se1 s(0.00%)p1.00(100.00%)	1.999996489	α	-5.854690425
6	CR(6)Se1 s(0.00%)p1.00(100.00%)	2.000000000	α	-52.130906677
7	CR(7)Se1 s(0.00%)p1.00(100.00%)	2.000000000	α	-0.263561314
8	CR(8)Se1 s(0.00%)p1.00(100.00%)	2.000000000	α	-52.130906677
9	CR(9)Se1 s(0.00%)p1.00(100.00%)	2.000000000	α	-0.263561314
10	CR(10)Se1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998728	α	-2.158447581
11	CR(11)Se1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998728	α	-2.158447581
12	CR(12)Se1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999995629	α	-2.132383444
13	CR(13)Se1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999982028	α	-2.158331239
14	CR(14)Se1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999991095	α	-2.141032709
15	LP(1)Se1 s(99.95%)p0.00(0.00%)d0.00(0.05%)	2.000000000	α	-0.672995578
16	LP(2)Se1 s(0.00%)p1.00(100.00%)	2.000000000	α	-5.822311943
17	LP(3)Se1 s(0.00%)p1.00(100.00%)	2.000000000	α	-5.822311943
18	LP*(4)Se1 s(82.32%)p0.00(0.00%)d0.21(17.68%)	0.000022611	α	1.312816209
19	RY*(1)Se1 s(100.00%)	-0.000000000	α	10.588466683
20	RY*(2)Se1 s(100.00%)	0.000000000	α	392.978942735
21	RY*(3)Se1 s(100.00%)	0.000000000	α	570.532459646
22	RY*(4)Se1 s(100.00%)	-0.000000000	α	43.356096959
23	RY*(5)Se1 s(0.00%)p1.00(100.00%)	0.000000000	α	-0.237291029
24	RY*(6)Se1 s(0.00%)p1.00(100.00%)	0.000003511	α	2.815841340
25	RY*(7)Se1 s(0.00%)p1.00(100.00%)	0.000000000	α	101.403620972
26	RY*(8)Se1 s(0.00%)p1.00(100.00%)	0.000000000	α	58.052090247
27	RY*(9)Se1 s(0.00%)p1.00(100.00%)	0.000000001	α	60.373790874
28	RY*(10)Se1 s(0.00%)p1.00(100.00%)	0.000000000	α	46.689787670
29	RY*(11)Se1 s(0.00%)p1.00(100.00%)	-0.000000000	α	2.855216173
30	RY*(12)Se1 s(0.00%)p1.00(100.00%)	-0.000000000	α	101.417611460
31	RY*(13)Se1 s(0.00%)p1.00(100.00%)	0.000000000	α	58.072781481
32	RY*(14)Se1 s(0.00%)p1.00(100.00%)	0.000000000	α	60.410233021
33	RY*(15)Se1 s(0.00%)p1.00(100.00%)	-0.000000000	α	46.699109897
34	RY*(16)Se1 s(0.00%)p1.00(100.00%)	0.000000000	α	2.855216173
35	RY*(17)Se1 s(0.00%)p1.00(100.00%)	0.000000000	α	101.417611460
36	RY*(18)Se1 s(0.00%)p1.00(100.00%)	0.000000000	α	58.072781481
37	RY*(19)Se1 s(0.00%)p1.00(100.00%)	0.000000000	α	60.410233021
38	RY*(20)Se1 s(0.00%)p1.00(100.00%)	0.000000000	α	46.699109897
39	RY*(21)Se1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000613	α	0.558825232
40	RY*(22)Se1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000656	α	3.209969547
41	RY*(23)Se1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000002	α	1.909905608
42	RY*(24)Se1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000613	α	0.558825232
43	RY*(25)Se1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000656	α	3.209969547
44	RY*(26)Se1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000002	α	1.909905608
45	RY*(27)Se1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000001682	α	0.589245328
46	RY*(28)Se1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000002684	α	3.245828555
47	RY*(29)Se1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000005	α	1.936377435
48	RY*(30)Se1 s(4.13%)p0.00(0.00%)d23.21(95.87%)	0.000000403	α	0.582583762
49	RY*(31)Se1 s(9.81%)p0.00(0.00%)d9.19(90.19%)	0.000001097	α	2.945701074
50	RY*(32)Se1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000130	α	1.915890617
51	RY*(33)Se1 s(1.03%)p0.00(0.00%)d95.99(98.97%)	0.000001337	α	0.587371167
52	RY*(34)Se1 s(2.75%)p0.00(0.00%)d35.31(97.25%)	0.000002257	α	3.163019923
53	RY*(35)Se1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000046	α	1.929546252

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	CR(1)Se1	3943	2.000000000	α	-453.885367960
2	CR(2)Se1	3944	2.000000000	α	-57.705290709
3	CR(3)Se1	3945	1.999998997	α	-8.302271133
4	CR(4)Se1	3946	1.999999999	α	-52.141269495
5	CR(5)Se1	3947	1.999996489	α	-5.854690425
6	CR(6)Se1	3948	2.000000000	α	-52.130906677
7	CR(7)Se1	3949	2.000000000	α	-0.263561314
8	CR(8)Se1	3950	2.000000000	α	-52.130906677
9	CR(9)Se1	3951	2.000000000	α	-0.263561314
10	CR(10)Se1	3952	1.999998728	α	-2.158447581
11	CR(11)Se1	3953	1.999998728	α	-2.158447581
12	CR(12)Se1	3954	1.999995629	α	-2.132383444
13	CR(13)Se1	3955	1.999982028	α	-2.158331239
14	CR(14)Se1	3956	1.999991095	α	-2.141032709
15	LP(1)Se1	3957	2.000000000	α	-0.672995578
16	LP(2)Se1	3958	2.000000000	α	-5.822311943
17	LP(3)Se1	3959	2.000000000	α	-5.822311943
18	LP*(4)Se1	3960	0.000022611	α	1.312816209
19	RY*(1)Se1	3961	-0.000000000	α	10.588466683
20	RY*(2)Se1	3962	0.000000000	α	392.978942735
21	RY*(3)Se1	3963	0.000000000	α	570.532459646
22	RY*(4)Se1	3964	-0.000000000	α	43.356096959
23	RY*(5)Se1	3965	0.000000000	α	-0.237291029
24	RY*(6)Se1	3966	0.000003511	α	2.815841340
25	RY*(7)Se1	3967	0.000000000	α	101.403620972
26	RY*(8)Se1	3968	0.000000000	α	58.052090247
27	RY*(9)Se1	3969	0.000000001	α	60.373790874
28	RY*(10)Se1	3970	0.000000000	α	46.689787670
29	RY*(11)Se1	3971	-0.000000000	α	2.855216173
30	RY*(12)Se1	3972	-0.000000000	α	101.417611460
31	RY*(13)Se1	3973	0.000000000	α	58.072781481
32	RY*(14)Se1	3974	0.000000000	α	60.410233021
33	RY*(15)Se1	3975	-0.000000000	α	46.699109897
34	RY*(16)Se1	3976	0.000000000	α	2.855216173
35	RY*(17)Se1	3977	0.000000000	α	101.417611460
36	RY*(18)Se1	3978	0.000000000	α	58.072781481
37	RY*(19)Se1	3979	0.000000000	α	60.410233021
38	RY*(20)Se1	3980	0.000000000	α	46.699109897
39	RY*(21)Se1	3981	0.000000613	α	0.558825232
40	RY*(22)Se1	3982	0.000000656	α	3.209969547
41	RY*(23)Se1	3983	0.000000002	α	1.909905608
42	RY*(24)Se1	3984	0.000000613	α	0.558825232
43	RY*(25)Se1	3985	0.000000656	α	3.209969547
44	RY*(26)Se1	3986	0.000000002	α	1.909905608
45	RY*(27)Se1	3987	0.000001682	α	0.589245328
46	RY*(28)Se1	3988	0.000002684	α	3.245828555
47	RY*(29)Se1	3989	0.000000005	α	1.936377435
48	RY*(30)Se1	3990	0.000000403	α	0.582583762
49	RY*(31)Se1	3991	0.000001097	α	2.945701074
50	RY*(32)Se1	3992	0.000000130	α	1.915890617
51	RY*(33)Se1	3993	0.000001337	α	0.587371167
52	RY*(34)Se1	3994	0.000002257	α	3.163019923
53	RY*(35)Se1	3995	0.000000046	α	1.929546252

THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929