WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	S2(3)
Symmetry	D*H
Basis	6-31G(d)
UB3LYP Energy	-796.36286581 Hartree
Dipole Moment	0.0000 Debye
Server	batch (331809)
CPU time	15.9 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	S	0.000000
2	S	0.000000

Molecular Orbitals

Display Range		- / 76
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGU	1	-88.93388 Hartree
2	SGG	1	-88.93387 Hartree
3	SGG	1	-7.99600 Hartree
4	SGU	1	-7.99591 Hartree
5	SGG	1	-5.95825 Hartree
6	SGU	1	-5.95768 Hartree
7	PIU	1	-5.95750 Hartree
8	PIU	1	-5.95750 Hartree
9	PIG	1	-5.95750 Hartree
10	PIG	1	-5.95750 Hartree
11	SGG	1	-0.84501 Hartree
12	SGU	1	-0.63983 Hartree
13	SGG	1	-0.40426 Hartree
14	PIU	1	-0.38041 Hartree
15	PIU	1	-0.38041 Hartree
16	PIG	1	-0.25299 Hartree
17	PIG	1	-0.25299 Hartree
18	SGU	0	-0.01979 Hartree
19	SGG	0	0.21819 Hartree
20	SGG	0	0.27636 Hartree
21	SGU	0	0.32299 Hartree
22	PIU	0	0.32489 Hartree
23	PIU	0	0.32489 Hartree
24	PIG	0	0.37004 Hartree
25	PIG	0	0.37004 Hartree
26	SGU	0	0.47036 Hartree
27	PIU	0	0.56417 Hartree
28	PIU	0	0.56417 Hartree
29	DLTG	0	0.68171 Hartree
30	DLTG	0	0.68173 Hartree
31	DLTU	0	0.73974 Hartree
32	DLTU	0	0.73977 Hartree
33	SGG	0	0.75253 Hartree
34	PIG	0	0.92436 Hartree
35	PIG	0	0.92436 Hartree
36	SGU	0	1.25809 Hartree
37	SGG	0	3.75061 Hartree
38	SGU	0	3.91670 Hartree
39	SGU	1	-88.92778 Hartree
40	SGG	1	-88.92776 Hartree
41	SGG	1	-7.99012 Hartree
42	SGU	1	-7.99001 Hartree
43	SGG	1	-5.95499 Hartree
44	SGU	1	-5.95441 Hartree
45	PIU	1	-5.94575 Hartree
46	PIU	1	-5.94575 Hartree
47	PIG	1	-5.94574 Hartree
48	PIG	1	-5.94574 Hartree
49	SGG	1	-0.81535 Hartree
50	SGU	1	-0.58531 Hartree
51	SGG	1	-0.38130 Hartree
52	PIU	1	-0.32858 Hartree
53	PIU	1	-0.32858 Hartree
54	PIG	0	-0.14576 Hartree
55	PIG	0	-0.14576 Hartree
56	SGU	0	-0.00104 Hartree
57	SGG	0	0.22445 Hartree
58	SGG	0	0.29044 Hartree
59	SGU	0	0.33502 Hartree
60	PIU	0	0.34475 Hartree
61	PIU	0	0.34475 Hartree
62	PIG	0	0.39485 Hartree
63	PIG	0	0.39485 Hartree
64	SGU	0	0.48632 Hartree
65	PIU	0	0.59773 Hartree
66	PIU	0	0.59773 Hartree
67	DLTG	0	0.73861 Hartree
68	DLTG	0	0.73863 Hartree
69	SGG	0	0.77499 Hartree
70	DLTU	0	0.80049 Hartree
71	DLTU	0	0.80051 Hartree
72	PIG	0	0.95658 Hartree
73	PIG	0	0.95658 Hartree
74	SGU	0	1.27943 Hartree
75	SGG	0	3.76930 Hartree
76	SGU	0	3.93513 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	S	-0.50000
2	S	-0.50000

Natural Population Analysis

Atom	Symbol	Charge
1	S	0.50000
2	S	0.50000

Natural Atomic Orbitals

Display Range		- / 38
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1s)	0.999999996	-88.196176937 Hartree
2	S1 Cor(2s)	0.999997151	-8.732920777 Hartree
3	S1 Val(3s)	0.939724991	-0.670059904 Hartree
4	S1 Ryd(4s)	0.004764342	0.374337077 Hartree
5	S1 Ryd(5s)	0.000001725	3.809075318 Hartree
6	S1 Cor(2p)	0.999999047	-5.957494347 Hartree
7	S1 Val(3p)	0.994926471	-0.312695815 Hartree
8	S1 Ryd(4p)	0.002447843	0.350050484 Hartree
9	S1 Cor(2p)	0.999999047	-5.957494347 Hartree
10	S1 Val(3p)	0.994926471	-0.312695815 Hartree
11	S1 Ryd(4p)	0.002447843	0.350050484 Hartree
12	S1 Cor(2p)	0.999993320	-5.958000403 Hartree
13	S1 Val(3p)	0.546566530	-0.246015771 Hartree
14	S1 Ryd(4p)	0.003281520	0.349455839 Hartree
15	S1 Ryd(3d)	0.000000000	0.710725817 Hartree
16	S1 Ryd(3d)	0.002626638	0.737663058 Hartree
17	S1 Ryd(3d)	0.002626638	0.737663058 Hartree
18	S1 Ryd(3d)	0.000000000	0.710748982 Hartree
19	S1 Ryd(3d)	0.005670425	0.910985749 Hartree
20	S2 Cor(1s)	0.999999996	-88.196176938 Hartree
21	S2 Cor(2s)	0.999997151	-8.732920777 Hartree
22	S2 Val(3s)	0.939724991	-0.670059904 Hartree
23	S2 Ryd(4s)	0.004764342	0.374337077 Hartree
24	S2 Ryd(5s)	0.000001725	3.809075318 Hartree
25	S2 Cor(2p)	0.999999047	-5.957494347 Hartree
26	S2 Val(3p)	0.994926471	-0.312695815 Hartree
27	S2 Ryd(4p)	0.002447843	0.350050484 Hartree
28	S2 Cor(2p)	0.999999047	-5.957494347 Hartree
29	S2 Val(3p)	0.994926471	-0.312695815 Hartree
30	S2 Ryd(4p)	0.002447843	0.350050484 Hartree
31	S2 Cor(2p)	0.999993320	-5.958000403 Hartree
32	S2 Val(3p)	0.546566530	-0.246015771 Hartree
33	S2 Ryd(4p)	0.003281520	0.349455839 Hartree
34	S2 Ryd(3d)	0.000000000	0.710725817 Hartree
35	S2 Ryd(3d)	0.002626638	0.737663058 Hartree
36	S2 Ryd(3d)	0.002626638	0.737663058 Hartree
37	S2 Ryd(3d)	0.000000000	0.710748982 Hartree
38	S2 Ryd(3d)	0.005670425	0.910985749 Hartree

Natural Hybrid Orbitals

Display Range		- / 76
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)S1 s(100.00%)	0.999999996	-88.196176937 Hartree
2	CR(2)S1 s(100.00%)	0.999997151	-8.732920777 Hartree
3	CR(3)S1 s(0.00%)p1.00(100.00%)	0.999999047	-5.957494347 Hartree
4	CR(4)S1 s(0.00%)p1.00(100.00%)	0.999999047	-5.957494347 Hartree
5	CR(5)S1 s(0.00%)p1.00(100.00%)	0.999993320	-5.958000403 Hartree
6	CR(1)S2 s(100.00%)	0.999999996	-88.196176938 Hartree
7	CR(2)S2 s(100.00%)	0.999997151	-8.732920777 Hartree
8	CR(3)S2 s(0.00%)p1.00(100.00%)	0.999999047	-5.957494347 Hartree
9	CR(4)S2 s(0.00%)p1.00(100.00%)	0.999999047	-5.957494347 Hartree
10	CR(5)S2 s(0.00%)p1.00(100.00%)	0.999993320	-5.958000403 Hartree
11	LP(1)S1 s(88.07%)p0.13(11.88%)d0.00(0.05%)	0.999927133	-0.644328238 Hartree
12	LP(2)S1 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.995838910	-0.313129755 Hartree
13	LP(3)S1 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.995838910	-0.313129755 Hartree
14	LP(1)S2 s(88.07%)p0.13(11.88%)d0.00(0.05%)	0.999927133	-0.644328238 Hartree
15	LP(2)S2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.995838910	-0.313129755 Hartree
16	LP(3)S2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.995838910	-0.313129755 Hartree
17	BD(1)S1(S2) 1s(12.76%)p6.76(86.21%)d0.08(1.03%)	0.500002423	-0.248096888 Hartree
18	BD(1)S2(S1) 2s(12.76%)p6.76(86.21%)d0.08(1.03%)	0.500002423	-0.248096888 Hartree
19	RY(1)S1 s(0.00%)p1.00(41.02%)d1.44(58.98%)	0.004161802	0.538872507 Hartree
20	RY(2)S1 s(0.00%)p1.00(41.02%)d1.44(58.98%)	0.004161802	0.538872507 Hartree
21	RY(3)S1 s(23.28%)p2.98(69.41%)d0.31(7.31%)	0.000074430	0.537682970 Hartree
22	RY(4)S1 s(12.39%)p0.21(2.55%)d6.86(85.06%)	0.000005152	0.741992155 Hartree
23	RY(5)S1 s(0.00%)p1.00(59.00%)d0.69(41.00%)	0.000000241	0.549274974 Hartree
24	RY(6)S1 s(64.03%)p0.47(29.80%)d0.10(6.17%)	0.000000352	0.402324215 Hartree
25	RY(7)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.710725817 Hartree
26	RY(8)S1 s(99.46%)p0.00(0.16%)d0.00(0.39%)	0.000000044	3.738204094 Hartree
27	RY(9)S1 s(0.00%)p1.00(59.00%)d0.69(41.00%)	0.000000241	0.549274974 Hartree
28	RY(10)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.710748982 Hartree
29	RY(1)S2 s(0.00%)p1.00(41.02%)d1.44(58.98%)	0.004161802	0.538872507 Hartree
30	RY(2)S2 s(0.00%)p1.00(41.02%)d1.44(58.98%)	0.004161802	0.538872507 Hartree
31	RY(3)S2 s(23.28%)p2.98(69.41%)d0.31(7.31%)	0.000074430	0.537682970 Hartree
32	RY(4)S2 s(12.39%)p0.21(2.55%)d6.86(85.06%)	0.000005152	0.741992156 Hartree
33	RY(5)S2 s(0.00%)p1.00(59.00%)d0.69(41.00%)	0.000000241	0.549274974 Hartree
34	RY(6)S2 s(64.03%)p0.47(29.80%)d0.10(6.17%)	0.000000352	0.402324225 Hartree
35	RY(7)S2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.710725817 Hartree
36	RY(8)S2 s(99.46%)p0.00(0.16%)d0.00(0.39%)	0.000000044	3.738204084 Hartree
37	RY(9)S2 s(0.00%)p1.00(59.00%)d0.69(41.00%)	0.000000241	0.549274974 Hartree
38	RY(10)S2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.710748982 Hartree
39	CR(1)S1 s(100.00%)	0.999999996	-88.189652957 Hartree
40	CR(2)S1 s(100.00%)	0.999996336	-8.727381892 Hartree
41	CR(3)S1 s(0.00%)p1.00(100.00%)	0.999998002	-5.945735230 Hartree
42	CR(4)S1 s(0.00%)p1.00(100.00%)	0.999998002	-5.945735230 Hartree
43	CR(5)S1 s(0.00%)p1.00(100.00%)	0.999993653	-5.954738617 Hartree
44	CR(1)S2 s(100.00%)	0.999999996	-88.189652957 Hartree
45	CR(2)S2 s(100.00%)	0.999996336	-8.727381892 Hartree
46	CR(3)S2 s(0.00%)p1.00(100.00%)	0.999998002	-5.945735230 Hartree
47	CR(4)S2 s(0.00%)p1.00(100.00%)	0.999998002	-5.945735230 Hartree
48	CR(5)S2 s(0.00%)p1.00(100.00%)	0.999993653	-5.954738617 Hartree
49	LP(1)S1 s(88.07%)p0.13(11.88%)d0.00(0.05%)	0.999781388	-0.590455853 Hartree
50	LP(2)S1 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.999781388	-0.590455853 Hartree
51	LP(3)S1 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.500000762	-0.228136068 Hartree
52	LP(1)S2 s(88.07%)p0.13(11.88%)d0.00(0.05%)	0.500000762	-0.228136068 Hartree
53	LP(2)S2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.500002141	-0.238253665 Hartree
54	LP(3)S2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.500002141	-0.238253665 Hartree
55	BD(1)S1(S2) 1s(12.76%)p6.76(86.21%)d0.08(1.03%)	0.500000762	-0.228136068 Hartree
56	BD(1)S2(S1) 2s(12.76%)p6.76(86.21%)d0.08(1.03%)	0.500000762	-0.228136068 Hartree
57	RY(1)S1 s(0.00%)p1.00(41.02%)d1.44(58.98%)	0.000220532	0.514685345 Hartree
58	RY(2)S1 s(0.00%)p1.00(41.02%)d1.44(58.98%)	0.000005483	0.824873842 Hartree
59	RY(3)S1 s(23.28%)p2.98(69.41%)d0.31(7.31%)	0.000000025	3.401345043 Hartree
60	RY(4)S1 s(12.39%)p0.21(2.55%)d6.86(85.06%)	0.000000960	0.440500902 Hartree
61	RY(5)S1 s(0.00%)p1.00(59.00%)d0.69(41.00%)	0.000000960	0.440500902 Hartree
62	RY(6)S1 s(64.03%)p0.47(29.80%)d0.10(6.17%)	0.000000446	0.743077391 Hartree
63	RY(7)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.769549825 Hartree
64	RY(8)S1 s(99.46%)p0.00(0.16%)d0.00(0.39%)	0.000000276	0.697404723 Hartree
65	RY(9)S1 s(0.00%)p1.00(59.00%)d0.69(41.00%)	0.000000276	0.697404723 Hartree
66	RY(10)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.769569448 Hartree
67	RY(1)S2 s(0.00%)p1.00(41.02%)d1.44(58.98%)	0.000220532	0.514685345 Hartree
68	RY(2)S2 s(0.00%)p1.00(41.02%)d1.44(58.98%)	0.000005483	0.824873842 Hartree
69	RY(3)S2 s(23.28%)p2.98(69.41%)d0.31(7.31%)	0.000000025	3.401345043 Hartree
70	RY(4)S2 s(12.39%)p0.21(2.55%)d6.86(85.06%)	0.000000960	0.440500902 Hartree
71	RY(5)S2 s(0.00%)p1.00(59.00%)d0.69(41.00%)	0.000000960	0.440500902 Hartree
72	RY(6)S2 s(64.03%)p0.47(29.80%)d0.10(6.17%)	0.000000446	0.743077392 Hartree
73	RY(7)S2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.769549825 Hartree
74	RY(8)S2 s(99.46%)p0.00(0.16%)d0.00(0.39%)	0.000000276	0.697404723 Hartree
75	RY(9)S2 s(0.00%)p1.00(59.00%)d0.69(41.00%)	0.000000276	0.697404723 Hartree
76	RY(10)S2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.769569448 Hartree

Natural Bond Orbitals

Display Range		- / 76
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)S1	109	0.999999996	-88.196176937 Hartree
2	CR(2)S1	110	0.999997151	-8.732920777 Hartree
3	CR(3)S1	111	0.999999047	-5.957494347 Hartree
4	CR(4)S1	112	0.999999047	-5.957494347 Hartree
5	CR(5)S1	113	0.999993320	-5.958000403 Hartree
6	CR(1)S2	114	0.999999996	-88.196176938 Hartree
7	CR(2)S2	115	0.999997151	-8.732920777 Hartree
8	CR(3)S2	116	0.999999047	-5.957494347 Hartree
9	CR(4)S2	117	0.999999047	-5.957494347 Hartree
10	CR(5)S2	118	0.999993320	-5.958000403 Hartree
11	LP(1)S1	119	0.999927133	-0.644328238 Hartree
12	LP(2)S1	120	0.995838910	-0.313129755 Hartree
13	LP(3)S1	121	0.995838910	-0.313129755 Hartree
14	LP(1)S2	122	0.999927133	-0.644328238 Hartree
15	LP(2)S2	123	0.995838910	-0.313129755 Hartree
16	LP(3)S2	124	0.995838910	-0.313129755 Hartree
17	BD(1)S1-S2	125, 126	1.000000000	-0.601519150 Hartree
18	BD*(1)S1-S2		0.000004845	0.105325374 Hartree
19	RY(1)S1	127	0.004161802	0.538872507 Hartree
20	RY(2)S1	128	0.004161802	0.538872507 Hartree
21	RY(3)S1	129	0.000074430	0.537682970 Hartree
22	RY(4)S1	130	0.000005152	0.741992155 Hartree
23	RY(5)S1	131	0.000000241	0.549274974 Hartree
24	RY(6)S1	132	0.000000352	0.402324215 Hartree
25	RY(7)S1	133	0.000000000	0.710725817 Hartree
26	RY(8)S1	134	0.000000044	3.738204094 Hartree
27	RY(9)S1	135	0.000000241	0.549274974 Hartree
28	RY(10)S1	136	0.000000000	0.710748982 Hartree
29	RY(1)S2	137	0.004161802	0.538872507 Hartree
30	RY(2)S2	138	0.004161802	0.538872507 Hartree
31	RY(3)S2	139	0.000074430	0.537682970 Hartree
32	RY(4)S2	140	0.000005152	0.741992156 Hartree
33	RY(5)S2	141	0.000000241	0.549274974 Hartree
34	RY(6)S2	142	0.000000352	0.402324225 Hartree
35	RY(7)S2	143	0.000000000	0.710725817 Hartree
36	RY(8)S2	144	0.000000044	3.738204084 Hartree
37	RY(9)S2	145	0.000000241	0.549274974 Hartree
38	RY(10)S2	146	0.000000000	0.710748982 Hartree
39	CR(1)S1	147	0.999999996	-88.189652957 Hartree
40	CR(2)S1	148	0.999996336	-8.727381892 Hartree
41	CR(3)S1	149	0.999998002	-5.945735230 Hartree
42	CR(4)S1	150	0.999998002	-5.945735230 Hartree
43	CR(5)S1	151	0.999993653	-5.954738617 Hartree
44	CR(1)S2	152	0.999999996	-88.189652957 Hartree
45	CR(2)S2	153	0.999996336	-8.727381892 Hartree
46	CR(3)S2	154	0.999998002	-5.945735230 Hartree
47	CR(4)S2	155	0.999998002	-5.945735230 Hartree
48	CR(5)S2	156	0.999993653	-5.954738617 Hartree
49	LP(1)S1	157	0.999781388	-0.590455853 Hartree
50	LP(2)S1	158	0.999781388	-0.590455853 Hartree
51	LP(3)S1	159	1.000000000	-0.328583456 Hartree
52	LP(1)S2	160	1.000000000	-0.601933123 Hartree
53	LP(2)S2	161	1.000000000	-0.328583456 Hartree
54	LP(3)S2	162	0.000001524	-0.127688680 Hartree
55	BD(1)S1-S2	163, 164	0.000004283	0.125425794 Hartree
56	BD*(1)S1-S2		0.000001524	-0.127688680 Hartree
57	RY(1)S1	165	0.000220532	0.514685345 Hartree
58	RY(2)S1	166	0.000005483	0.824873842 Hartree
59	RY(3)S1	167	0.000000025	3.401345043 Hartree
60	RY(4)S1	168	0.000000960	0.440500902 Hartree
61	RY(5)S1	169	0.000000960	0.440500902 Hartree
62	RY(6)S1	170	0.000000446	0.743077391 Hartree
63	RY(7)S1	171	0.000000000	0.769549825 Hartree
64	RY(8)S1	172	0.000000276	0.697404723 Hartree
65	RY(9)S1	173	0.000000276	0.697404723 Hartree
66	RY(10)S1	174	0.000000000	0.769569448 Hartree
67	RY(1)S2	175	0.000220532	0.514685345 Hartree
68	RY(2)S2	176	0.000005483	0.824873842 Hartree
69	RY(3)S2	177	0.000000025	3.401345043 Hartree
70	RY(4)S2	178	0.000000960	0.440500902 Hartree
71	RY(5)S2	179	0.000000960	0.440500902 Hartree
72	RY(6)S2	180	0.000000446	0.743077392 Hartree
73	RY(7)S2	181	0.000000000	0.769549825 Hartree
74	RY(8)S2	182	0.000000276	0.697404723 Hartree
75	RY(9)S2	183	0.000000276	0.697404723 Hartree
76	RY(10)S2	184	0.000000000	0.769569448 Hartree

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