WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	F₆S
Symmetry	OH
Basis	6-31G(d)
RB3LYP Energy	-997.106743975 Hartree
Dipole Moment	0.0000 Debye
Server	batch (413490)
CPU time	37.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.5975686	0.08664556198
b	2.5975686	0.08664556198
c	2.5975686	0.08664556198

Partial Charges

Atom	Symbol	Charge
1	S	1.634479
2	F	-0.272413
3	F	-0.272413
4	F	-0.272413
5	F	-0.272413
6	F	-0.272413
7	F	-0.272413

Molecular Orbitals

Display Range		- / 109
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1G	2	-89.34515 Hartree
2	A1G	2	-24.76764 Hartree
3	EG	2	-24.76764 Hartree
4	EG	2	-24.76764 Hartree
5	T1U	2	-24.76764 Hartree
6	T1U	2	-24.76764 Hartree
7	T1U	2	-24.76764 Hartree
8	A1G	2	-8.33809 Hartree
9	T1U	2	-6.30503 Hartree
10	T1U	2	-6.30503 Hartree
11	T1U	2	-6.30503 Hartree
12	A1G	2	-1.39008 Hartree
13	T1U	2	-1.27470 Hartree
14	T1U	2	-1.27470 Hartree
15	T1U	2	-1.27470 Hartree
16	EG	2	-1.22856 Hartree
17	EG	2	-1.22856 Hartree
18	A1G	2	-0.82140 Hartree
19	T1U	2	-0.66198 Hartree
20	T1U	2	-0.66198 Hartree
21	T1U	2	-0.66198 Hartree
22	T2G	2	-0.54797 Hartree
23	T2G	2	-0.54797 Hartree
24	T2G	2	-0.54797 Hartree
25	EG	2	-0.52117 Hartree
26	EG	2	-0.52117 Hartree
27	T1U	2	-0.46872 Hartree
28	T1U	2	-0.46872 Hartree
29	T1U	2	-0.46872 Hartree
30	T2U	2	-0.46453 Hartree
31	T2U	2	-0.46453 Hartree
32	T2U	2	-0.46453 Hartree
33	T1G	2	-0.42741 Hartree
34	T1G	2	-0.42741 Hartree
35	T1G	2	-0.42741 Hartree
36	A1G	0	-0.08862 Hartree
37	T1U	0	0.09425 Hartree
38	T1U	0	0.09425 Hartree
39	T1U	0	0.09425 Hartree
40	A1G	0	0.27832 Hartree
41	T1U	0	0.32622 Hartree
42	T1U	0	0.32622 Hartree
43	T1U	0	0.32622 Hartree
44	T2G	0	0.48235 Hartree
45	T2G	0	0.48235 Hartree
46	T2G	0	0.48235 Hartree
47	EG	0	0.87369 Hartree
48	EG	0	0.87369 Hartree
49	EG	0	1.05609 Hartree
50	EG	0	1.05609 Hartree
51	T2G	0	1.05649 Hartree
52	T2G	0	1.05649 Hartree
53	T2G	0	1.05649 Hartree
54	T1U	0	1.10759 Hartree
55	T1U	0	1.10759 Hartree
56	T1U	0	1.10759 Hartree
57	A1G	0	1.12166 Hartree
58	T2U	0	1.15045 Hartree
59	T2U	0	1.15045 Hartree
60	T2U	0	1.15045 Hartree
61	T1G	0	1.36745 Hartree
62	T1G	0	1.36745 Hartree
63	T1G	0	1.36745 Hartree
64	EG	0	1.38144 Hartree
65	EG	0	1.38144 Hartree
66	T1U	0	1.47443 Hartree
67	T1U	0	1.47443 Hartree
68	T1U	0	1.47443 Hartree
69	T2U	0	1.64275 Hartree
70	T2U	0	1.64275 Hartree
71	T2U	0	1.64275 Hartree
72	A2U	0	1.67857 Hartree
73	T2G	0	1.78344 Hartree
74	T2G	0	1.78344 Hartree
75	T2G	0	1.78344 Hartree
76	EU	0	1.81323 Hartree
77	EU	0	1.81323 Hartree
78	EG	0	1.89963 Hartree
79	EG	0	1.89963 Hartree
80	A2G	0	1.91647 Hartree
81	T2U	0	1.95883 Hartree
82	T2U	0	1.95883 Hartree
83	T2U	0	1.95883 Hartree
84	T1U	0	1.96522 Hartree
85	T1U	0	1.96522 Hartree
86	T1U	0	1.96522 Hartree
87	T1G	0	2.01341 Hartree
88	T1G	0	2.01341 Hartree
89	T1G	0	2.01341 Hartree
90	T2G	0	2.04306 Hartree
91	T2G	0	2.04306 Hartree
92	T2G	0	2.04306 Hartree
93	T1U	0	2.05097 Hartree
94	T1U	0	2.05097 Hartree
95	T1U	0	2.05097 Hartree
96	A1G	0	2.30125 Hartree
97	A1G	0	2.46925 Hartree
98	T1U	0	2.49483 Hartree
99	T1U	0	2.49483 Hartree
100	T1U	0	2.49483 Hartree
101	EG	0	3.00932 Hartree
102	EG	0	3.00932 Hartree
103	EG	0	3.93686 Hartree
104	EG	0	3.93686 Hartree
105	A1G	0	4.26783 Hartree
106	T1U	0	4.86544 Hartree
107	T1U	0	4.86544 Hartree
108	T1U	0	4.86544 Hartree
109	A1G	0	6.02449 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	S	2.80914
2	F	-0.46819
3	F	-0.46819
4	F	-0.46819
5	F	-0.46819
6	F	-0.46819
7	F	-0.46819

Natural Atomic Orbitals

Display Range		- / 109
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1s)	1.999999617	-88.370554755 Hartree
2	S1 Cor(2s)	1.999985046	-9.312342251 Hartree
3	S1 Val(3s)	1.066396109	-0.618666363 Hartree
4	S1 Ryd(4s)	0.001978365	1.155891108 Hartree
5	S1 Ryd(5s)	0.000000695	4.062539455 Hartree
6	S1 Cor(2p)	1.999983132	-6.304905880 Hartree
7	S1 Val(3p)	0.639767164	-0.221455313 Hartree
8	S1 Ryd(4p)	0.015488878	0.409452947 Hartree
9	S1 Cor(2p)	1.999983132	-6.304905880 Hartree
10	S1 Val(3p)	0.639767164	-0.221455313 Hartree
11	S1 Ryd(4p)	0.015488878	0.409452947 Hartree
12	S1 Cor(2p)	1.999983132	-6.304905880 Hartree
13	S1 Val(3p)	0.639767164	-0.221455313 Hartree
14	S1 Ryd(4p)	0.015488878	0.409452947 Hartree
15	S1 Ryd(3d)	0.026287782	0.667603279 Hartree
16	S1 Ryd(3d)	0.026287782	0.667603279 Hartree
17	S1 Ryd(3d)	0.026287782	0.667603279 Hartree
18	S1 Ryd(3d)	0.038958620	1.013632965 Hartree
19	S1 Ryd(3d)	0.038958620	1.013632965 Hartree
20	F2 Cor(1s)	1.999998899	-24.767600051 Hartree
21	F2 Val(2s)	1.918760286	-1.152494378 Hartree
22	F2 Ryd(3s)	0.000485586	2.902561840 Hartree
23	F2 Ryd(4s)	0.000277411	2.987689526 Hartree
24	F2 Val(2p)	1.960334792	-0.469587508 Hartree
25	F2 Ryd(3p)	0.000389078	1.341166392 Hartree
26	F2 Val(2p)	1.960334792	-0.469587508 Hartree
27	F2 Ryd(3p)	0.000389078	1.341166392 Hartree
28	F2 Val(2p)	1.617595147	-0.491554430 Hartree
29	F2 Ryd(3p)	0.000207140	1.917673179 Hartree
30	F2 Ryd(3d)	0.000072047	1.773693460 Hartree
31	F2 Ryd(3d)	0.002598975	1.859734592 Hartree
32	F2 Ryd(3d)	0.002598975	1.859734592 Hartree
33	F2 Ryd(3d)	0.000075284	1.826705684 Hartree
34	F2 Ryd(3d)	0.004072853	2.289705057 Hartree
35	F3 Cor(1s)	1.999998899	-24.767600051 Hartree
36	F3 Val(2s)	1.918760286	-1.152494378 Hartree
37	F3 Ryd(3s)	0.000485586	2.902561840 Hartree
38	F3 Ryd(4s)	0.000277411	2.987689526 Hartree
39	F3 Val(2p)	1.960334792	-0.469587508 Hartree
40	F3 Ryd(3p)	0.000389078	1.341166392 Hartree
41	F3 Val(2p)	1.617595147	-0.491554430 Hartree
42	F3 Ryd(3p)	0.000207140	1.917673179 Hartree
43	F3 Val(2p)	1.960334792	-0.469587508 Hartree
44	F3 Ryd(3p)	0.000389078	1.341166392 Hartree
45	F3 Ryd(3d)	0.002598975	1.859734592 Hartree
46	F3 Ryd(3d)	0.000072047	1.773693460 Hartree
47	F3 Ryd(3d)	0.002598975	1.859734592 Hartree
48	F3 Ryd(3d)	0.003073461	2.173955214 Hartree
49	F3 Ryd(3d)	0.001074677	1.942455527 Hartree
50	F4 Cor(1s)	1.999998899	-24.767600051 Hartree
51	F4 Val(2s)	1.918760286	-1.152494378 Hartree
52	F4 Ryd(3s)	0.000485586	2.902561840 Hartree
53	F4 Ryd(4s)	0.000277411	2.987689526 Hartree
54	F4 Val(2p)	1.617595147	-0.491554430 Hartree
55	F4 Ryd(3p)	0.000207140	1.917673179 Hartree
56	F4 Val(2p)	1.960334792	-0.469587508 Hartree
57	F4 Ryd(3p)	0.000389078	1.341166392 Hartree
58	F4 Val(2p)	1.960334792	-0.469587508 Hartree
59	F4 Ryd(3p)	0.000389078	1.341166392 Hartree
60	F4 Ryd(3d)	0.002598975	1.859734592 Hartree
61	F4 Ryd(3d)	0.002598975	1.859734592 Hartree
62	F4 Ryd(3d)	0.000072047	1.773693460 Hartree
63	F4 Ryd(3d)	0.003073461	2.173955214 Hartree
64	F4 Ryd(3d)	0.001074677	1.942455527 Hartree
65	F5 Cor(1s)	1.999998899	-24.767600051 Hartree
66	F5 Val(2s)	1.918760286	-1.152494378 Hartree
67	F5 Ryd(3s)	0.000485586	2.902561840 Hartree
68	F5 Ryd(4s)	0.000277411	2.987689526 Hartree
69	F5 Val(2p)	1.960334792	-0.469587508 Hartree
70	F5 Ryd(3p)	0.000389078	1.341166392 Hartree
71	F5 Val(2p)	1.960334792	-0.469587508 Hartree
72	F5 Ryd(3p)	0.000389078	1.341166392 Hartree
73	F5 Val(2p)	1.617595147	-0.491554430 Hartree
74	F5 Ryd(3p)	0.000207140	1.917673179 Hartree
75	F5 Ryd(3d)	0.000072047	1.773693460 Hartree
76	F5 Ryd(3d)	0.002598975	1.859734592 Hartree
77	F5 Ryd(3d)	0.002598975	1.859734592 Hartree
78	F5 Ryd(3d)	0.000075284	1.826705684 Hartree
79	F5 Ryd(3d)	0.004072853	2.289705057 Hartree
80	F6 Cor(1s)	1.999998899	-24.767600051 Hartree
81	F6 Val(2s)	1.918760286	-1.152494378 Hartree
82	F6 Ryd(3s)	0.000485586	2.902561840 Hartree
83	F6 Ryd(4s)	0.000277411	2.987689526 Hartree
84	F6 Val(2p)	1.617595147	-0.491554430 Hartree
85	F6 Ryd(3p)	0.000207140	1.917673179 Hartree
86	F6 Val(2p)	1.960334792	-0.469587508 Hartree
87	F6 Ryd(3p)	0.000389078	1.341166392 Hartree
88	F6 Val(2p)	1.960334792	-0.469587508 Hartree
89	F6 Ryd(3p)	0.000389078	1.341166392 Hartree
90	F6 Ryd(3d)	0.002598975	1.859734592 Hartree
91	F6 Ryd(3d)	0.002598975	1.859734592 Hartree
92	F6 Ryd(3d)	0.000072047	1.773693460 Hartree
93	F6 Ryd(3d)	0.003073461	2.173955214 Hartree
94	F6 Ryd(3d)	0.001074677	1.942455527 Hartree
95	F7 Cor(1s)	1.999998899	-24.767600051 Hartree
96	F7 Val(2s)	1.918760286	-1.152494378 Hartree
97	F7 Ryd(3s)	0.000485586	2.902561840 Hartree
98	F7 Ryd(4s)	0.000277411	2.987689526 Hartree
99	F7 Val(2p)	1.960334792	-0.469587508 Hartree
100	F7 Ryd(3p)	0.000389078	1.341166392 Hartree
101	F7 Val(2p)	1.617595147	-0.491554430 Hartree
102	F7 Ryd(3p)	0.000207140	1.917673179 Hartree
103	F7 Val(2p)	1.960334792	-0.469587508 Hartree
104	F7 Ryd(3p)	0.000389078	1.341166392 Hartree
105	F7 Ryd(3d)	0.002598975	1.859734592 Hartree
106	F7 Ryd(3d)	0.000072047	1.773693460 Hartree
107	F7 Ryd(3d)	0.002598975	1.859734592 Hartree
108	F7 Ryd(3d)	0.003073461	2.173955214 Hartree
109	F7 Ryd(3d)	0.001074677	1.942455527 Hartree

Natural Hybrid Orbitals

Display Range		- / 109
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)S1 s(100.00%)	1.999999617	-88.370554755 Hartree
2	CR(2)S1 s(100.00%)	1.999985046	-9.312342251 Hartree
3	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999983132	-6.304905880 Hartree
4	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999983132	-6.304905880 Hartree
5	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999983132	-6.304905880 Hartree
6	CR(1)F2 s(100.00%)	1.999998899	-24.767600051 Hartree
7	CR(1)F3 s(100.00%)	1.999998899	-24.767600051 Hartree
8	CR(1)F4 s(100.00%)	1.999998899	-24.767600051 Hartree
9	CR(1)F5 s(100.00%)	1.999998899	-24.767600051 Hartree
10	CR(1)F6 s(100.00%)	1.999998899	-24.767600051 Hartree
11	CR(1)F7 s(100.00%)	1.999998899	-24.767600051 Hartree
12	LP(1)F2 s(84.12%)p0.19(15.88%)d0.00(0.00%)	1.988438062	-1.025540348 Hartree
13	LP(2)F2 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.962792551	-0.471216510 Hartree
14	LP(3)F2 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.962792551	-0.471216510 Hartree
15	LP(1)F3 s(84.12%)p0.19(15.88%)d0.00(0.00%)	1.988438062	-1.025540348 Hartree
16	LP(2)F3 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.962792551	-0.471216510 Hartree
17	LP(3)F3 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.962792551	-0.471216510 Hartree
18	LP(1)F4 s(84.12%)p0.19(15.88%)d0.00(0.00%)	1.988438062	-1.025540348 Hartree
19	LP(2)F4 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.962792551	-0.471216510 Hartree
20	LP(3)F4 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.962792551	-0.471216510 Hartree
21	LP(4)F4 s(15.86%)p5.29(83.89%)d0.02(0.25%)	1.551979537	-0.621690438 Hartree
22	LP(1)F5 s(84.12%)p0.19(15.88%)d0.00(0.00%)	1.988438062	-1.025540348 Hartree
23	LP(2)F5 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.962792551	-0.471216510 Hartree
24	LP(3)F5 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.962792551	-0.471216510 Hartree
25	LP(1)F6 s(84.12%)p0.19(15.88%)d0.00(0.00%)	1.988438062	-1.025540348 Hartree
26	LP(2)F6 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.962792551	-0.471216510 Hartree
27	LP(3)F6 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.962792551	-0.471216510 Hartree
28	LP(1)F7 s(84.12%)p0.19(15.88%)d0.00(0.00%)	1.988438062	-1.025540348 Hartree
29	LP(2)F7 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.962792551	-0.471216510 Hartree
30	LP(3)F7 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.962792551	-0.471216510 Hartree
31	BD(1)S1(F2) 1s(22.13%)p2.36(52.15%)d1.16(25.72%)	0.578794616	0.009363028 Hartree
32	BD(1)F2(S1) 2s(15.85%)p5.29(83.89%)d0.02(0.25%)	1.551944276	-0.621252034 Hartree
33	BD(1)S1(F3) 1s(22.13%)p2.36(52.15%)d1.16(25.72%)	0.578794616	0.009363028 Hartree
34	BD(1)F3(S1) 3s(15.85%)p5.29(83.89%)d0.02(0.25%)	1.551944276	-0.621252034 Hartree
35	BD(1)S1(F5) 1s(22.13%)p2.36(52.15%)d1.16(25.72%)	0.578794616	0.009363028 Hartree
36	BD(1)F5(S1) 5s(15.85%)p5.29(83.89%)d0.02(0.25%)	1.551944276	-0.621252034 Hartree
37	BD(1)S1(F6) 1s(10.68%)p7.89(84.26%)d0.47(5.05%)	0.653678607	-0.199697617 Hartree
38	BD(1)F6(S1) 6s(15.85%)p5.29(83.89%)d0.02(0.25%)	1.551944276	-0.621252034 Hartree
39	BD(1)S1(F7) 1s(22.13%)p2.36(52.15%)d1.16(25.72%)	0.578794616	0.009363028 Hartree
40	BD(1)F7(S1) 7s(15.85%)p5.29(83.89%)d0.02(0.25%)	1.551944276	-0.621252034 Hartree
41	RY(1)S1 s(0.81%)p10.29(8.29%)d99.99(90.90%)	0.091002383	0.903915498 Hartree
42	RY(2)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.026287782	0.667603279 Hartree
43	RY(3)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.026287782	0.667603279 Hartree
44	RY(4)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.026287782	0.667603279 Hartree
45	RY(5)S1 s(0.00%)p1.00(100.00%)	0.017046600	0.407231706 Hartree
46	RY(6)S1 s(0.00%)p1.00(100.00%)	0.017046600	0.407231706 Hartree
47	RY(7)S1 s(0.01%)p99.99(98.84%)d99.99(1.15%)	0.016111184	0.415803745 Hartree
48	RY(8)S1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.001995997	1.156550849 Hartree
49	RY(9)S1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000695	4.062535034 Hartree
50	RY(1)F2 s(78.26%)p0.28(21.58%)d0.00(0.16%)	0.000561190	3.053154612 Hartree
51	RY(2)F2 s(0.00%)p1.00(75.68%)d0.32(24.32%)	0.000501572	1.552820608 Hartree
52	RY(3)F2 s(0.00%)p1.00(75.68%)d0.32(24.32%)	0.000501572	1.552820608 Hartree
53	RY(4)F2 s(70.37%)p0.18(12.93%)d0.24(16.71%)	0.000433117	2.789106365 Hartree
54	RY(5)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000075284	1.826705684 Hartree
55	RY(6)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000072047	1.773693460 Hartree
56	RY(7)F2 s(0.00%)p1.00(24.44%)d3.09(75.56%)	0.000028722	1.649709378 Hartree
57	RY(8)F2 s(0.00%)p1.00(24.44%)d3.09(75.56%)	0.000028722	1.649709378 Hartree
58	RY(9)F2 s(10.71%)p2.63(28.12%)d5.71(61.17%)	0.000016298	1.636112979 Hartree
59	RY(10)F2 s(40.69%)p0.92(37.60%)d0.53(21.71%)	0.000005480	2.621999220 Hartree
60	RY(1)F3 s(78.26%)p0.28(21.58%)d0.00(0.16%)	0.000561190	3.053154612 Hartree
61	RY(2)F3 s(0.00%)p1.00(75.68%)d0.32(24.32%)	0.000501572	1.552820608 Hartree
62	RY(3)F3 s(0.00%)p1.00(75.68%)d0.32(24.32%)	0.000501572	1.552820608 Hartree
63	RY(4)F3 s(70.37%)p0.18(12.93%)d0.24(16.71%)	0.000433117	2.789106365 Hartree
64	RY(5)F3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000075284	1.826705684 Hartree
65	RY(6)F3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000072047	1.773693460 Hartree
66	RY(7)F3 s(0.00%)p1.00(24.44%)d3.09(75.56%)	0.000028722	1.649709378 Hartree
67	RY(8)F3 s(0.00%)p1.00(24.44%)d3.09(75.56%)	0.000028722	1.649709378 Hartree
68	RY(9)F3 s(10.71%)p2.63(28.12%)d5.71(61.17%)	0.000016298	1.636112980 Hartree
69	RY(10)F3 s(40.69%)p0.92(37.60%)d0.53(21.71%)	0.000005480	2.621999220 Hartree
70	RY(1)F4 s(80.04%)p0.24(19.49%)d0.01(0.47%)	0.000527459	3.094933523 Hartree
71	RY(2)F4 s(0.00%)p1.00(75.68%)d0.32(24.32%)	0.000501572	1.552820608 Hartree
72	RY(3)F4 s(0.00%)p1.00(75.68%)d0.32(24.32%)	0.000501572	1.552820608 Hartree
73	RY(4)F4 s(68.52%)p0.22(15.11%)d0.24(16.38%)	0.000431637	2.744863504 Hartree
74	RY(5)F4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000075284	1.826705684 Hartree
75	RY(6)F4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000072047	1.773693460 Hartree
76	RY(7)F4 s(0.00%)p1.00(24.44%)d3.09(75.56%)	0.000028722	1.649709378 Hartree
77	RY(8)F4 s(0.00%)p1.00(24.44%)d3.09(75.56%)	0.000028722	1.649709378 Hartree
78	RY(9)F4 s(10.84%)p2.59(28.07%)d5.64(61.10%)	0.000016251	1.636534092 Hartree
79	RY(10)F4 s(40.63%)p0.92(37.57%)d0.54(21.80%)	0.000005476	2.624480461 Hartree
80	RY(1)F5 s(78.26%)p0.28(21.58%)d0.00(0.16%)	0.000561190	3.053154612 Hartree
81	RY(2)F5 s(0.00%)p1.00(75.68%)d0.32(24.32%)	0.000501572	1.552820608 Hartree
82	RY(3)F5 s(0.00%)p1.00(75.68%)d0.32(24.32%)	0.000501572	1.552820608 Hartree
83	RY(4)F5 s(70.37%)p0.18(12.93%)d0.24(16.71%)	0.000433117	2.789106365 Hartree
84	RY(5)F5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000075284	1.826705684 Hartree
85	RY(6)F5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000072047	1.773693460 Hartree
86	RY(7)F5 s(0.00%)p1.00(24.44%)d3.09(75.56%)	0.000028722	1.649709378 Hartree
87	RY(8)F5 s(0.00%)p1.00(24.44%)d3.09(75.56%)	0.000028722	1.649709378 Hartree
88	RY(9)F5 s(10.71%)p2.63(28.12%)d5.71(61.17%)	0.000016298	1.636112979 Hartree
89	RY(10)F5 s(40.69%)p0.92(37.60%)d0.53(21.71%)	0.000005480	2.621999220 Hartree
90	RY(1)F6 s(78.26%)p0.28(21.58%)d0.00(0.16%)	0.000561190	3.053154612 Hartree
91	RY(2)F6 s(0.00%)p1.00(75.68%)d0.32(24.32%)	0.000501572	1.552820608 Hartree
92	RY(3)F6 s(0.00%)p1.00(75.68%)d0.32(24.32%)	0.000501572	1.552820608 Hartree
93	RY(4)F6 s(70.37%)p0.18(12.93%)d0.24(16.71%)	0.000433117	2.789106365 Hartree
94	RY(5)F6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000075284	1.826705684 Hartree
95	RY(6)F6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000072047	1.773693460 Hartree
96	RY(7)F6 s(0.00%)p1.00(24.44%)d3.09(75.56%)	0.000028722	1.649709378 Hartree
97	RY(8)F6 s(0.00%)p1.00(24.44%)d3.09(75.56%)	0.000028722	1.649709378 Hartree
98	RY(9)F6 s(10.71%)p2.63(28.12%)d5.71(61.17%)	0.000016298	1.636112980 Hartree
99	RY(10)F6 s(40.69%)p0.92(37.60%)d0.53(21.71%)	0.000005480	2.621999220 Hartree
100	RY(1)F7 s(78.26%)p0.28(21.58%)d0.00(0.16%)	0.000561190	3.053154612 Hartree
101	RY(2)F7 s(0.00%)p1.00(75.68%)d0.32(24.32%)	0.000501572	1.552820608 Hartree
102	RY(3)F7 s(0.00%)p1.00(75.68%)d0.32(24.32%)	0.000501572	1.552820608 Hartree
103	RY(4)F7 s(70.37%)p0.18(12.93%)d0.24(16.71%)	0.000433117	2.789106365 Hartree
104	RY(5)F7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000075284	1.826705684 Hartree
105	RY(6)F7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000072047	1.773693460 Hartree
106	RY(7)F7 s(0.00%)p1.00(24.44%)d3.09(75.56%)	0.000028722	1.649709378 Hartree
107	RY(8)F7 s(0.00%)p1.00(24.44%)d3.09(75.56%)	0.000028722	1.649709378 Hartree
108	RY(9)F7 s(10.71%)p2.63(28.12%)d5.71(61.17%)	0.000016298	1.636112979 Hartree
109	RY(10)F7 s(40.69%)p0.92(37.60%)d0.53(21.71%)	0.000005480	2.621999221 Hartree

Natural Bond Orbitals

Display Range		- / 109
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)S1	1249	1.999999617	-88.370554755 Hartree
2	CR(2)S1	1250	1.999985046	-9.312342251 Hartree
3	CR(3)S1	1251	1.999983132	-6.304905880 Hartree
4	CR(4)S1	1252	1.999983132	-6.304905880 Hartree
5	CR(5)S1	1253	1.999983132	-6.304905880 Hartree
6	CR(1)F2	1254	1.999998899	-24.767600051 Hartree
7	CR(1)F3	1255	1.999998899	-24.767600051 Hartree
8	CR(1)F4	1256	1.999998899	-24.767600051 Hartree
9	CR(1)F5	1257	1.999998899	-24.767600051 Hartree
10	CR(1)F6	1258	1.999998899	-24.767600051 Hartree
11	CR(1)F7	1259	1.999998899	-24.767600051 Hartree
12	LP(1)F2	1260	1.988438062	-1.025540348 Hartree
13	LP(2)F2	1261	1.962792551	-0.471216510 Hartree
14	LP(3)F2	1262	1.962792551	-0.471216510 Hartree
15	LP(1)F3	1263	1.988438062	-1.025540348 Hartree
16	LP(2)F3	1264	1.962792551	-0.471216510 Hartree
17	LP(3)F3	1265	1.962792551	-0.471216510 Hartree
18	LP(1)F4	1266	1.988438062	-1.025540348 Hartree
19	LP(2)F4	1267	1.962792551	-0.471216510 Hartree
20	LP(3)F4	1268	1.962792551	-0.471216510 Hartree
21	LP(4)F4	1269	1.551979537	-0.621690438 Hartree
22	LP(1)F5	1270	1.988438062	-1.025540348 Hartree
23	LP(2)F5	1271	1.962792551	-0.471216510 Hartree
24	LP(3)F5	1272	1.962792551	-0.471216510 Hartree
25	LP(1)F6	1273	1.988438062	-1.025540348 Hartree
26	LP(2)F6	1274	1.962792551	-0.471216510 Hartree
27	LP(3)F6	1275	1.962792551	-0.471216510 Hartree
28	LP(1)F7	1276	1.988438062	-1.025540348 Hartree
29	LP(2)F7	1277	1.962792551	-0.471216510 Hartree
30	LP(3)F7	1278	1.962792551	-0.471216510 Hartree
31	BD(1)S1-F2	1279, 1280	1.906707057	-0.809275517 Hartree
32	BD(1)S1-F3	1281, 1282	1.906707057	-0.809275517 Hartree
33	BD(1)S1-F5	1283, 1284	1.906707057	-0.809275517 Hartree
34	BD(1)S1-F6	1285, 1286	1.946509332	-0.857033931 Hartree
35	BD(1)S1-F7	1287, 1288	1.906707057	-0.809275517 Hartree
36	BD*(1)S1-F2		0.224031835	0.197386511 Hartree
37	BD*(1)S1-F3		0.224031835	0.197386511 Hartree
38	BD*(1)S1-F5		0.224031835	0.197386511 Hartree
39	BD*(1)S1-F6		0.259113551	0.036084279 Hartree
40	BD*(1)S1-F7		0.224031835	0.197386511 Hartree
41	RY(1)S1	1289	0.091002383	0.903915498 Hartree
42	RY(2)S1	1290	0.026287782	0.667603279 Hartree
43	RY(3)S1	1291	0.026287782	0.667603279 Hartree
44	RY(4)S1	1292	0.026287782	0.667603279 Hartree
45	RY(5)S1	1293	0.017046600	0.407231706 Hartree
46	RY(6)S1	1294	0.017046600	0.407231706 Hartree
47	RY(7)S1	1295	0.016111184	0.415803745 Hartree
48	RY(8)S1	1296	0.001995997	1.156550849 Hartree
49	RY(9)S1	1297	0.000000695	4.062535034 Hartree
50	RY(1)F2	1298	0.000561190	3.053154612 Hartree
51	RY(2)F2	1299	0.000501572	1.552820608 Hartree
52	RY(3)F2	1300	0.000501572	1.552820608 Hartree
53	RY(4)F2	1301	0.000433117	2.789106365 Hartree
54	RY(5)F2	1302	0.000075284	1.826705684 Hartree
55	RY(6)F2	1303	0.000072047	1.773693460 Hartree
56	RY(7)F2	1304	0.000028722	1.649709378 Hartree
57	RY(8)F2	1305	0.000028722	1.649709378 Hartree
58	RY(9)F2	1306	0.000016298	1.636112979 Hartree
59	RY(10)F2	1307	0.000005480	2.621999220 Hartree
60	RY(1)F3	1308	0.000561190	3.053154612 Hartree
61	RY(2)F3	1309	0.000501572	1.552820608 Hartree
62	RY(3)F3	1310	0.000501572	1.552820608 Hartree
63	RY(4)F3	1311	0.000433117	2.789106365 Hartree
64	RY(5)F3	1312	0.000075284	1.826705684 Hartree
65	RY(6)F3	1313	0.000072047	1.773693460 Hartree
66	RY(7)F3	1314	0.000028722	1.649709378 Hartree
67	RY(8)F3	1315	0.000028722	1.649709378 Hartree
68	RY(9)F3	1316	0.000016298	1.636112980 Hartree
69	RY(10)F3	1317	0.000005480	2.621999220 Hartree
70	RY(1)F4	1318	0.000527459	3.094933523 Hartree
71	RY(2)F4	1319	0.000501572	1.552820608 Hartree
72	RY(3)F4	1320	0.000501572	1.552820608 Hartree
73	RY(4)F4	1321	0.000431637	2.744863504 Hartree
74	RY(5)F4	1322	0.000075284	1.826705684 Hartree
75	RY(6)F4	1323	0.000072047	1.773693460 Hartree
76	RY(7)F4	1324	0.000028722	1.649709378 Hartree
77	RY(8)F4	1325	0.000028722	1.649709378 Hartree
78	RY(9)F4	1326	0.000016251	1.636534092 Hartree
79	RY(10)F4	1327	0.000005476	2.624480461 Hartree
80	RY(1)F5	1328	0.000561190	3.053154612 Hartree
81	RY(2)F5	1329	0.000501572	1.552820608 Hartree
82	RY(3)F5	1330	0.000501572	1.552820608 Hartree
83	RY(4)F5	1331	0.000433117	2.789106365 Hartree
84	RY(5)F5	1332	0.000075284	1.826705684 Hartree
85	RY(6)F5	1333	0.000072047	1.773693460 Hartree
86	RY(7)F5	1334	0.000028722	1.649709378 Hartree
87	RY(8)F5	1335	0.000028722	1.649709378 Hartree
88	RY(9)F5	1336	0.000016298	1.636112979 Hartree
89	RY(10)F5	1337	0.000005480	2.621999220 Hartree
90	RY(1)F6	1338	0.000561190	3.053154612 Hartree
91	RY(2)F6	1339	0.000501572	1.552820608 Hartree
92	RY(3)F6	1340	0.000501572	1.552820608 Hartree
93	RY(4)F6	1341	0.000433117	2.789106365 Hartree
94	RY(5)F6	1342	0.000075284	1.826705684 Hartree
95	RY(6)F6	1343	0.000072047	1.773693460 Hartree
96	RY(7)F6	1344	0.000028722	1.649709378 Hartree
97	RY(8)F6	1345	0.000028722	1.649709378 Hartree
98	RY(9)F6	1346	0.000016298	1.636112980 Hartree
99	RY(10)F6	1347	0.000005480	2.621999220 Hartree
100	RY(1)F7	1348	0.000561190	3.053154612 Hartree
101	RY(2)F7	1349	0.000501572	1.552820608 Hartree
102	RY(3)F7	1350	0.000501572	1.552820608 Hartree
103	RY(4)F7	1351	0.000433117	2.789106365 Hartree
104	RY(5)F7	1352	0.000075284	1.826705684 Hartree
105	RY(6)F7	1353	0.000072047	1.773693460 Hartree
106	RY(7)F7	1354	0.000028722	1.649709378 Hartree
107	RY(8)F7	1355	0.000028722	1.649709378 Hartree
108	RY(9)F7	1356	0.000016298	1.636112979 Hartree
109	RY(10)F7	1357	0.000005480	2.621999221 Hartree

Quote

THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN

WebMO Job Summary

402320: SF6, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote