WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	Cl4F2S
Symmetry	D4H
Basis	6-31G(d)
RB3LYP Energy	-2438.4729778 Hartree
Dipole Moment	0.0000 Debye
Server	batch (413494)
CPU time	436.3 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	S	0.690100
2	F	-0.299333
3	Cl	-0.022858
4	Cl	-0.022858
5	F	-0.299333
6	Cl	-0.022858
7	Cl	-0.022858

Molecular Orbitals

Display Range		- / 125
Orbital	Symmetry	Occupancy	Energy	Actions
1	B1G	2	-101.58705 Hartree
2	EU	2	-101.58705 Hartree
3	EU	2	-101.58705 Hartree
4	A1G	2	-101.58705 Hartree
5	A1G	2	-89.24066 Hartree
6	A1G	2	-24.76439 Hartree
7	A2U	2	-24.76439 Hartree
8	B1G	2	-9.50519 Hartree
9	EU	2	-9.50518 Hartree
10	EU	2	-9.50518 Hartree
11	A1G	2	-9.50516 Hartree
12	A1G	2	-8.26060 Hartree
13	A1G	2	-7.27083 Hartree
14	EU	2	-7.27079 Hartree
15	EU	2	-7.27079 Hartree
16	B1G	2	-7.27079 Hartree
17	B2U	2	-7.25813 Hartree
18	EG	2	-7.25813 Hartree
19	EG	2	-7.25813 Hartree
20	A2U	2	-7.25812 Hartree
21	A2G	2	-7.25805 Hartree
22	EU	2	-7.25805 Hartree
23	EU	2	-7.25805 Hartree
24	B2G	2	-7.25804 Hartree
25	A2U	2	-6.22710 Hartree
26	EU	2	-6.22365 Hartree
27	EU	2	-6.22365 Hartree
28	A1G	2	-1.28578 Hartree
29	A2U	2	-1.26062 Hartree
30	A1G	2	-0.95468 Hartree
31	EU	2	-0.87709 Hartree
32	EU	2	-0.87709 Hartree
33	B1G	2	-0.83718 Hartree
34	A1G	2	-0.76059 Hartree
35	A2U	2	-0.62887 Hartree
36	EU	2	-0.58015 Hartree
37	EU	2	-0.58015 Hartree
38	EG	2	-0.50034 Hartree
39	EG	2	-0.50034 Hartree
40	A1G	2	-0.46925 Hartree
41	EU	2	-0.43212 Hartree
42	EU	2	-0.43212 Hartree
43	B2G	2	-0.40960 Hartree
44	B1G	2	-0.38490 Hartree
45	A2U	2	-0.37265 Hartree
46	EU	2	-0.35290 Hartree
47	EU	2	-0.35290 Hartree
48	B2U	2	-0.34952 Hartree
49	EG	2	-0.34874 Hartree
50	EG	2	-0.34874 Hartree
51	A2G	2	-0.32008 Hartree
52	A1G	0	-0.21692 Hartree
53	EU	0	-0.11121 Hartree
54	EU	0	-0.11121 Hartree
55	A2U	0	0.02196 Hartree
56	A1G	0	0.28192 Hartree
57	EU	0	0.31679 Hartree
58	EU	0	0.31679 Hartree
59	A2U	0	0.32463 Hartree
60	B1G	0	0.34543 Hartree
61	B2G	0	0.34926 Hartree
62	A1G	0	0.35535 Hartree
63	EU	0	0.38348 Hartree
64	EU	0	0.38348 Hartree
65	EG	0	0.40714 Hartree
66	EG	0	0.40714 Hartree
67	A2U	0	0.41157 Hartree
68	B2U	0	0.49036 Hartree
69	B1G	0	0.49162 Hartree
70	EU	0	0.49782 Hartree
71	EU	0	0.49782 Hartree
72	EG	0	0.52425 Hartree
73	EG	0	0.52425 Hartree
74	A2G	0	0.52907 Hartree
75	B2G	0	0.55292 Hartree
76	A1G	0	0.57614 Hartree
77	B1G	0	0.60907 Hartree
78	EU	0	0.62991 Hartree
79	EU	0	0.62991 Hartree
80	A1G	0	0.74089 Hartree
81	B2U	0	0.80728 Hartree
82	B1U	0	0.83071 Hartree
83	A1U	0	0.83215 Hartree
84	EU	0	0.83539 Hartree
85	EU	0	0.83539 Hartree
86	EG	0	0.83566 Hartree
87	EG	0	0.83566 Hartree
88	EG	0	0.84368 Hartree
89	EG	0	0.84368 Hartree
90	B1G	0	0.86136 Hartree
91	A1G	0	0.87072 Hartree
92	B2G	0	0.87799 Hartree
93	A2G	0	0.88520 Hartree
94	EU	0	0.92513 Hartree
95	EU	0	0.92513 Hartree
96	A2U	0	0.95261 Hartree
97	A1G	0	1.10055 Hartree
98	EU	0	1.13847 Hartree
99	EU	0	1.13847 Hartree
100	B1G	0	1.19724 Hartree
101	A1G	0	1.23267 Hartree
102	A2U	0	1.23600 Hartree
103	EG	0	1.26719 Hartree
104	EG	0	1.26719 Hartree
105	EU	0	1.43652 Hartree
106	EU	0	1.43652 Hartree
107	B1U	0	1.76913 Hartree
108	B2G	0	1.78821 Hartree
109	B2U	0	1.80628 Hartree
110	EU	0	1.85350 Hartree
111	EU	0	1.85350 Hartree
112	A1G	0	1.87669 Hartree
113	B1G	0	1.87690 Hartree
114	EG	0	1.97616 Hartree
115	EG	0	1.97616 Hartree
116	A2U	0	2.05675 Hartree
117	A2U	0	2.42087 Hartree
118	A1G	0	2.80487 Hartree
119	A1G	0	3.85479 Hartree
120	A1G	0	4.04388 Hartree
121	EU	0	4.22154 Hartree
122	EU	0	4.22154 Hartree
123	B1G	0	4.25488 Hartree
124	A1G	0	4.27397 Hartree
125	A2U	0	5.12074 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	S	1.42180
2	F	-0.46511
3	Cl	-0.12289
4	Cl	-0.12289
5	F	-0.46511
6	Cl	-0.12289
7	Cl	-0.12289

Natural Atomic Orbitals

Display Range		- / 125
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1s)	1.999999857	-88.722300564 Hartree
2	S1 Cor(2s)	1.999982468	-8.778623973 Hartree
3	S1 Val(3s)	1.466846110	-0.749462701 Hartree
4	S1 Ryd(4s)	0.003175005	0.801161930 Hartree
5	S1 Ryd(5s)	0.000090125	3.646252423 Hartree
6	S1 Cor(2p)	1.999983556	-6.223559339 Hartree
7	S1 Val(3p)	1.129485894	-0.411806512 Hartree
8	S1 Ryd(4p)	0.009414997	0.510388044 Hartree
9	S1 Cor(2p)	1.999983556	-6.223559339 Hartree
10	S1 Val(3p)	1.129485894	-0.411806512 Hartree
11	S1 Ryd(4p)	0.009414997	0.510388044 Hartree
12	S1 Cor(2p)	1.999984022	-6.226999909 Hartree
13	S1 Val(3p)	0.671980896	-0.262417682 Hartree
14	S1 Ryd(4p)	0.021089863	0.413974769 Hartree
15	S1 Ryd(3d)	0.010609523	0.557749497 Hartree
16	S1 Ryd(3d)	0.017609669	0.626764380 Hartree
17	S1 Ryd(3d)	0.017609669	0.626764380 Hartree
18	S1 Ryd(3d)	0.049044019	0.647546223 Hartree
19	S1 Ryd(3d)	0.042413844	0.957450646 Hartree
20	F2 Cor(1s)	1.999999075	-24.764361087 Hartree
21	F2 Val(2s)	1.914891059	-1.137595946 Hartree
22	F2 Ryd(3s)	0.004018555	1.806401781 Hartree
23	F2 Ryd(4s)	0.000109202	3.930598502 Hartree
24	F2 Val(2p)	1.960529047	-0.466122572 Hartree
25	F2 Ryd(3p)	0.000470137	1.289757489 Hartree
26	F2 Val(2p)	1.960529047	-0.466122572 Hartree
27	F2 Ryd(3p)	0.000470137	1.289757489 Hartree
28	F2 Val(2p)	1.615493172	-0.487568014 Hartree
29	F2 Ryd(3p)	0.000612744	1.878804149 Hartree
30	F2 Ryd(3d)	0.000022892	1.775687625 Hartree
31	F2 Ryd(3d)	0.002292867	1.840084221 Hartree
32	F2 Ryd(3d)	0.002292867	1.840084221 Hartree
33	F2 Ryd(3d)	0.000074652	1.814282731 Hartree
34	F2 Ryd(3d)	0.003308934	2.232364887 Hartree
35	Cl3 Cor(1s)	1.999999992	-101.488274783 Hartree
36	Cl3 Cor(2s)	1.999994587	-9.603674238 Hartree
37	Cl3 Val(3s)	1.939075772	-0.802879543 Hartree
38	Cl3 Ryd(4s)	0.002747558	0.572967524 Hartree
39	Cl3 Ryd(5s)	0.000016891	4.209268787 Hartree
40	Cl3 Cor(2p)	1.999996038	-7.258013347 Hartree
41	Cl3 Val(3p)	1.982686165	-0.358213446 Hartree
42	Cl3 Ryd(4p)	0.000981339	0.489438821 Hartree
43	Cl3 Cor(2p)	1.999991431	-7.270782650 Hartree
44	Cl3 Val(3p)	1.215638922	-0.342366606 Hartree
45	Cl3 Ryd(4p)	0.002176946	0.516060007 Hartree
46	Cl3 Cor(2p)	1.999997520	-7.258103801 Hartree
47	Cl3 Val(3p)	1.970597162	-0.356481387 Hartree
48	Cl3 Ryd(4p)	0.000774417	0.479427251 Hartree
49	Cl3 Ryd(3d)	0.001140865	0.876736047 Hartree
50	Cl3 Ryd(3d)	0.000035033	0.832245975 Hartree
51	Cl3 Ryd(3d)	0.001258394	0.907311797 Hartree
52	Cl3 Ryd(3d)	0.004294049	0.970170778 Hartree
53	Cl3 Ryd(3d)	0.001488734	0.880381761 Hartree
54	Cl4 Cor(1s)	1.999999992	-101.488274783 Hartree
55	Cl4 Cor(2s)	1.999994587	-9.603674237 Hartree
56	Cl4 Val(3s)	1.939075772	-0.802879543 Hartree
57	Cl4 Ryd(4s)	0.002747558	0.572967524 Hartree
58	Cl4 Ryd(5s)	0.000016891	4.209268786 Hartree
59	Cl4 Cor(2p)	1.999991431	-7.270782650 Hartree
60	Cl4 Val(3p)	1.215638922	-0.342366606 Hartree
61	Cl4 Ryd(4p)	0.002176946	0.516060007 Hartree
62	Cl4 Cor(2p)	1.999996038	-7.258013347 Hartree
63	Cl4 Val(3p)	1.982686165	-0.358213446 Hartree
64	Cl4 Ryd(4p)	0.000981339	0.489438821 Hartree
65	Cl4 Cor(2p)	1.999997520	-7.258103801 Hartree
66	Cl4 Val(3p)	1.970597162	-0.356481387 Hartree
67	Cl4 Ryd(4p)	0.000774417	0.479427251 Hartree
68	Cl4 Ryd(3d)	0.001140865	0.876736047 Hartree
69	Cl4 Ryd(3d)	0.001258394	0.907311797 Hartree
70	Cl4 Ryd(3d)	0.000035033	0.832245975 Hartree
71	Cl4 Ryd(3d)	0.004294049	0.970170778 Hartree
72	Cl4 Ryd(3d)	0.001488734	0.880381761 Hartree
73	F5 Cor(1s)	1.999999075	-24.764361087 Hartree
74	F5 Val(2s)	1.914891059	-1.137595946 Hartree
75	F5 Ryd(3s)	0.004018555	1.806401781 Hartree
76	F5 Ryd(4s)	0.000109202	3.930598502 Hartree
77	F5 Val(2p)	1.960529047	-0.466122572 Hartree
78	F5 Ryd(3p)	0.000470137	1.289757489 Hartree
79	F5 Val(2p)	1.960529047	-0.466122572 Hartree
80	F5 Ryd(3p)	0.000470137	1.289757489 Hartree
81	F5 Val(2p)	1.615493172	-0.487568014 Hartree
82	F5 Ryd(3p)	0.000612744	1.878804149 Hartree
83	F5 Ryd(3d)	0.000022892	1.775687625 Hartree
84	F5 Ryd(3d)	0.002292867	1.840084221 Hartree
85	F5 Ryd(3d)	0.002292867	1.840084221 Hartree
86	F5 Ryd(3d)	0.000074652	1.814282731 Hartree
87	F5 Ryd(3d)	0.003308934	2.232364887 Hartree
88	Cl6 Cor(1s)	1.999999992	-101.488274783 Hartree
89	Cl6 Cor(2s)	1.999994587	-9.603674238 Hartree
90	Cl6 Val(3s)	1.939075772	-0.802879543 Hartree
91	Cl6 Ryd(4s)	0.002747558	0.572967524 Hartree
92	Cl6 Ryd(5s)	0.000016891	4.209268786 Hartree
93	Cl6 Cor(2p)	1.999991431	-7.270782650 Hartree
94	Cl6 Val(3p)	1.215638922	-0.342366606 Hartree
95	Cl6 Ryd(4p)	0.002176946	0.516060007 Hartree
96	Cl6 Cor(2p)	1.999996038	-7.258013347 Hartree
97	Cl6 Val(3p)	1.982686165	-0.358213446 Hartree
98	Cl6 Ryd(4p)	0.000981339	0.489438821 Hartree
99	Cl6 Cor(2p)	1.999997520	-7.258103801 Hartree
100	Cl6 Val(3p)	1.970597162	-0.356481387 Hartree
101	Cl6 Ryd(4p)	0.000774417	0.479427251 Hartree
102	Cl6 Ryd(3d)	0.001140865	0.876736047 Hartree
103	Cl6 Ryd(3d)	0.001258394	0.907311797 Hartree
104	Cl6 Ryd(3d)	0.000035033	0.832245975 Hartree
105	Cl6 Ryd(3d)	0.004294049	0.970170778 Hartree
106	Cl6 Ryd(3d)	0.001488734	0.880381761 Hartree
107	Cl7 Cor(1s)	1.999999992	-101.488274783 Hartree
108	Cl7 Cor(2s)	1.999994587	-9.603674238 Hartree
109	Cl7 Val(3s)	1.939075772	-0.802879543 Hartree
110	Cl7 Ryd(4s)	0.002747558	0.572967524 Hartree
111	Cl7 Ryd(5s)	0.000016891	4.209268787 Hartree
112	Cl7 Cor(2p)	1.999996038	-7.258013347 Hartree
113	Cl7 Val(3p)	1.982686165	-0.358213446 Hartree
114	Cl7 Ryd(4p)	0.000981339	0.489438821 Hartree
115	Cl7 Cor(2p)	1.999991431	-7.270782650 Hartree
116	Cl7 Val(3p)	1.215638922	-0.342366606 Hartree
117	Cl7 Ryd(4p)	0.002176946	0.516060007 Hartree
118	Cl7 Cor(2p)	1.999997520	-7.258103801 Hartree
119	Cl7 Val(3p)	1.970597162	-0.356481387 Hartree
120	Cl7 Ryd(4p)	0.000774417	0.479427251 Hartree
121	Cl7 Ryd(3d)	0.001140865	0.876736047 Hartree
122	Cl7 Ryd(3d)	0.000035033	0.832245975 Hartree
123	Cl7 Ryd(3d)	0.001258394	0.907311797 Hartree
124	Cl7 Ryd(3d)	0.004294049	0.970170778 Hartree
125	Cl7 Ryd(3d)	0.001488734	0.880381761 Hartree

Natural Hybrid Orbitals

Display Range		- / 125
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)S1 s(100.00%)	1.999999857	-88.722300564 Hartree
2	CR(2)S1 s(100.00%)	1.999982468	-8.778623973 Hartree
3	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999983556	-6.223559339 Hartree
4	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999983556	-6.223559339 Hartree
5	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999984022	-6.226999909 Hartree
6	CR(1)F2 s(100.00%)	1.999999075	-24.764361087 Hartree
7	CR(1)Cl3 s(100.00%)	1.999999992	-101.488274783 Hartree
8	CR(2)Cl3 s(100.00%)	1.999994587	-9.603674238 Hartree
9	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999996038	-7.258013347 Hartree
10	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999991431	-7.270782650 Hartree
11	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999997520	-7.258103801 Hartree
12	CR(1)Cl4 s(100.00%)	1.999999992	-101.488274783 Hartree
13	CR(2)Cl4 s(100.00%)	1.999994587	-9.603674237 Hartree
14	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999991431	-7.270782650 Hartree
15	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999996038	-7.258013347 Hartree
16	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999997520	-7.258103801 Hartree
17	CR(1)F5 s(100.00%)	1.999999075	-24.764361087 Hartree
18	CR(1)Cl6 s(100.00%)	1.999999992	-101.488274783 Hartree
19	CR(2)Cl6 s(100.00%)	1.999994587	-9.603674238 Hartree
20	CR(3)Cl6 s(0.00%)p1.00(100.00%)	1.999991431	-7.270782650 Hartree
21	CR(4)Cl6 s(0.00%)p1.00(100.00%)	1.999996038	-7.258013347 Hartree
22	CR(5)Cl6 s(0.00%)p1.00(100.00%)	1.999997520	-7.258103801 Hartree
23	CR(1)Cl7 s(100.00%)	1.999999992	-101.488274783 Hartree
24	CR(2)Cl7 s(100.00%)	1.999994587	-9.603674238 Hartree
25	CR(3)Cl7 s(0.00%)p1.00(100.00%)	1.999996038	-7.258013347 Hartree
26	CR(4)Cl7 s(0.00%)p1.00(100.00%)	1.999991431	-7.270782650 Hartree
27	CR(5)Cl7 s(0.00%)p1.00(100.00%)	1.999997520	-7.258103801 Hartree
28	LP(1)F2 s(85.30%)p0.17(14.70%)d0.00(0.00%)	1.976991135	-1.025972457 Hartree
29	LP(2)F2 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.962723677	-0.467667255 Hartree
30	LP(3)F2 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.962723677	-0.467667255 Hartree
31	LP(1)Cl3 s(93.99%)p0.06(6.01%)d0.00(0.00%)	1.988500082	-0.781278272 Hartree
32	LP(2)Cl3 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.983533659	-0.358410012 Hartree
33	LP(3)Cl3 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.971290127	-0.356680582 Hartree
34	LP(1)Cl4 s(93.99%)p0.06(6.01%)d0.00(0.00%)	1.988500082	-0.781278272 Hartree
35	LP(2)Cl4 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.983533659	-0.358410012 Hartree
36	LP(3)Cl4 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.971290127	-0.356680582 Hartree
37	LP(1)F5 s(85.30%)p0.17(14.70%)d0.00(0.00%)	1.976991135	-1.025972457 Hartree
38	LP(2)F5 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.962723677	-0.467667255 Hartree
39	LP(3)F5 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.962723677	-0.467667255 Hartree
40	LP(1)Cl6 s(93.99%)p0.06(6.01%)d0.00(0.00%)	1.988500082	-0.781278272 Hartree
41	LP(2)Cl6 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.983533659	-0.358410012 Hartree
42	LP(3)Cl6 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.971290127	-0.356680582 Hartree
43	LP(1)Cl7 s(93.99%)p0.06(6.01%)d0.00(0.00%)	1.988500082	-0.781278272 Hartree
44	LP(2)Cl7 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.983533659	-0.358410012 Hartree
45	LP(3)Cl7 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.971290127	-0.356680582 Hartree
46	LP(4)Cl7 s(5.99%)p15.63(93.56%)d0.08(0.45%)	1.172338141	-0.359188050 Hartree
47	BD(1)S1(F2) 1s(22.56%)p2.30(51.97%)d1.13(25.47%)	0.657243410	-0.057628830 Hartree
48	BD(1)F2(S1) 2s(14.68%)p5.79(85.09%)d0.02(0.22%)	1.556314554	-0.599936462 Hartree
49	BD(1)S1(Cl3) 1s(10.32%)p8.47(87.37%)d0.22(2.31%)	1.141958659	-0.422298678 Hartree
50	BD(1)Cl3(S1) 3s(6.06%)p15.42(93.40%)d0.09(0.54%)	1.171478382	-0.355844717 Hartree
51	BD(1)S1(Cl4) 1s(24.01%)p2.20(52.74%)d0.97(23.25%)	0.971251028	-0.213078477 Hartree
52	BD(1)Cl4(S1) 4s(6.06%)p15.42(93.40%)d0.09(0.54%)	1.171478382	-0.355844717 Hartree
53	BD(1)S1(F5) 1s(22.56%)p2.30(51.97%)d1.13(25.47%)	0.657243410	-0.057628830 Hartree
54	BD(1)F5(S1) 5s(14.68%)p5.79(85.09%)d0.02(0.22%)	1.556314554	-0.599936462 Hartree
55	BD(1)S1(Cl6) 1s(24.01%)p2.20(52.74%)d0.97(23.25%)	0.971251028	-0.213078477 Hartree
56	BD(1)Cl6(S1) 6s(6.06%)p15.42(93.40%)d0.09(0.54%)	1.171478382	-0.355844717 Hartree
57	RY(1)S1 s(1.16%)p2.86(3.31%)d82.65(95.54%)	0.090575829	0.648513855 Hartree
58	RY(2)S1 s(0.00%)p1.00(100.00%)	0.022596498	0.412234480 Hartree
59	RY(3)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.017609669	0.626764380 Hartree
60	RY(4)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.017609669	0.626764380 Hartree
61	RY(5)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.010609523	0.557749497 Hartree
62	RY(6)S1 s(0.00%)p1.00(100.00%)	0.009563026	0.510452663 Hartree
63	RY(7)S1 s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.009484139	0.510580233 Hartree
64	RY(8)S1 s(95.91%)p0.00(0.00%)d0.04(4.09%)	0.001273122	1.008165106 Hartree
65	RY(9)S1 s(99.47%)p0.00(0.00%)d0.01(0.53%)	0.000001496	3.525435629 Hartree
66	RY(1)F2 s(87.30%)p0.14(11.84%)d0.01(0.86%)	0.004962103	2.184450290 Hartree
67	RY(2)F2 s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.000469865	1.285563562 Hartree
68	RY(3)F2 s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.000469865	1.285563562 Hartree
69	RY(4)F2 s(73.10%)p0.08(5.94%)d0.29(20.96%)	0.000147115	3.147727033 Hartree
70	RY(5)F2 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000098509	1.845822831 Hartree
71	RY(6)F2 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000098509	1.845822831 Hartree
72	RY(7)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000074652	1.814282731 Hartree
73	RY(8)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000022892	1.775687625 Hartree
74	RY(9)F2 s(13.65%)p5.67(77.36%)d0.66(8.98%)	0.000012773	1.424751884 Hartree
75	RY(10)F2 s(25.96%)p0.20(5.07%)d2.66(68.97%)	0.000005986	3.091985071 Hartree
76	RY(1)Cl3 s(60.92%)p0.56(33.82%)d0.09(5.26%)	0.005146747	0.593186919 Hartree
77	RY(2)Cl3 s(0.00%)p1.00(65.94%)d0.52(34.06%)	0.001001848	0.557652250 Hartree
78	RY(3)Cl3 s(0.00%)p1.00(61.13%)d0.64(38.87%)	0.001002163	0.724461185 Hartree
79	RY(4)Cl3 s(0.00%)p1.00(38.90%)d1.57(61.10%)	0.000337683	0.662477058 Hartree
80	RY(5)Cl3 s(0.00%)p1.00(34.09%)d1.93(65.91%)	0.000272862	0.808719184 Hartree
81	RY(6)Cl3 s(1.33%)p0.14(0.19%)d73.83(98.48%)	0.000217041	0.939067014 Hartree
82	RY(7)Cl3 s(38.71%)p1.36(52.56%)d0.23(8.73%)	0.000068844	0.467857840 Hartree
83	RY(8)Cl3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000035033	0.832245975 Hartree
84	RY(9)Cl3 s(1.80%)p6.78(12.22%)d47.72(85.98%)	0.000027280	1.024386439 Hartree
85	RY(10)Cl3 s(97.19%)p0.02(1.79%)d0.01(1.02%)	0.000000495	4.116227484 Hartree
86	RY(1)Cl4 s(60.92%)p0.56(33.82%)d0.09(5.26%)	0.005146747	0.593186919 Hartree
87	RY(2)Cl4 s(0.00%)p1.00(65.94%)d0.52(34.06%)	0.001001848	0.557652250 Hartree
88	RY(3)Cl4 s(0.00%)p1.00(61.13%)d0.64(38.87%)	0.001002163	0.724461185 Hartree
89	RY(4)Cl4 s(0.00%)p1.00(38.90%)d1.57(61.10%)	0.000337683	0.662477058 Hartree
90	RY(5)Cl4 s(0.00%)p1.00(34.09%)d1.93(65.91%)	0.000272862	0.808719184 Hartree
91	RY(6)Cl4 s(1.33%)p0.14(0.19%)d73.83(98.48%)	0.000217041	0.939067013 Hartree
92	RY(7)Cl4 s(38.71%)p1.36(52.56%)d0.23(8.73%)	0.000068844	0.467857839 Hartree
93	RY(8)Cl4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000035033	0.832245975 Hartree
94	RY(9)Cl4 s(1.80%)p6.78(12.22%)d47.72(85.98%)	0.000027280	1.024386434 Hartree
95	RY(10)Cl4 s(97.19%)p0.02(1.79%)d0.01(1.02%)	0.000000495	4.116227490 Hartree
96	RY(1)F5 s(87.30%)p0.14(11.84%)d0.01(0.86%)	0.004962103	2.184450290 Hartree
97	RY(2)F5 s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.000469865	1.285563562 Hartree
98	RY(3)F5 s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.000469865	1.285563562 Hartree
99	RY(4)F5 s(73.10%)p0.08(5.94%)d0.29(20.96%)	0.000147115	3.147727033 Hartree
100	RY(5)F5 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000098509	1.845822831 Hartree
101	RY(6)F5 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000098509	1.845822831 Hartree
102	RY(7)F5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000074652	1.814282731 Hartree
103	RY(8)F5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000022892	1.775687625 Hartree
104	RY(9)F5 s(13.65%)p5.67(77.36%)d0.66(8.98%)	0.000012773	1.424751884 Hartree
105	RY(10)F5 s(25.96%)p0.20(5.07%)d2.66(68.97%)	0.000005986	3.091985071 Hartree
106	RY(1)Cl6 s(60.92%)p0.56(33.82%)d0.09(5.26%)	0.005146747	0.593186919 Hartree
107	RY(2)Cl6 s(0.00%)p1.00(65.94%)d0.52(34.06%)	0.001001848	0.557652250 Hartree
108	RY(3)Cl6 s(0.00%)p1.00(61.13%)d0.64(38.87%)	0.001002163	0.724461185 Hartree
109	RY(4)Cl6 s(0.00%)p1.00(38.90%)d1.57(61.10%)	0.000337683	0.662477058 Hartree
110	RY(5)Cl6 s(0.00%)p1.00(34.09%)d1.93(65.91%)	0.000272862	0.808719184 Hartree
111	RY(6)Cl6 s(1.33%)p0.14(0.19%)d73.83(98.48%)	0.000217041	0.939067013 Hartree
112	RY(7)Cl6 s(38.71%)p1.36(52.56%)d0.23(8.73%)	0.000068844	0.467857839 Hartree
113	RY(8)Cl6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000035033	0.832245975 Hartree
114	RY(9)Cl6 s(1.80%)p6.78(12.22%)d47.72(85.98%)	0.000027280	1.024386435 Hartree
115	RY(10)Cl6 s(97.19%)p0.02(1.79%)d0.01(1.02%)	0.000000495	4.116227490 Hartree
116	RY(1)Cl7 s(60.99%)p0.55(33.68%)d0.09(5.33%)	0.004288669	0.597566031 Hartree
117	RY(2)Cl7 s(0.00%)p1.00(65.94%)d0.52(34.06%)	0.001001848	0.557652250 Hartree
118	RY(3)Cl7 s(0.00%)p1.00(61.13%)d0.64(38.87%)	0.001002163	0.724461185 Hartree
119	RY(4)Cl7 s(0.00%)p1.00(38.90%)d1.57(61.10%)	0.000337683	0.662477058 Hartree
120	RY(5)Cl7 s(0.00%)p1.00(34.09%)d1.93(65.91%)	0.000272862	0.808719184 Hartree
121	RY(6)Cl7 s(1.23%)p0.14(0.17%)d80.42(98.60%)	0.000215607	0.937999579 Hartree
122	RY(7)Cl7 s(38.83%)p1.35(52.57%)d0.22(8.61%)	0.000068796	0.467554498 Hartree
123	RY(8)Cl7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000035033	0.832245975 Hartree
124	RY(9)Cl7 s(1.80%)p6.78(12.21%)d47.76(85.99%)	0.000027082	1.024958588 Hartree
125	RY(10)Cl7 s(97.18%)p0.02(1.80%)d0.01(1.02%)	0.000000494	4.115990334 Hartree

Natural Bond Orbitals

Display Range		- / 125
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)S1	1620	1.999999857	-88.722300564 Hartree
2	CR(2)S1	1621	1.999982468	-8.778623973 Hartree
3	CR(3)S1	1622	1.999983556	-6.223559339 Hartree
4	CR(4)S1	1623	1.999983556	-6.223559339 Hartree
5	CR(5)S1	1624	1.999984022	-6.226999909 Hartree
6	CR(1)F2	1625	1.999999075	-24.764361087 Hartree
7	CR(1)Cl3	1626	1.999999992	-101.488274783 Hartree
8	CR(2)Cl3	1627	1.999994587	-9.603674238 Hartree
9	CR(3)Cl3	1628	1.999996038	-7.258013347 Hartree
10	CR(4)Cl3	1629	1.999991431	-7.270782650 Hartree
11	CR(5)Cl3	1630	1.999997520	-7.258103801 Hartree
12	CR(1)Cl4	1631	1.999999992	-101.488274783 Hartree
13	CR(2)Cl4	1632	1.999994587	-9.603674237 Hartree
14	CR(3)Cl4	1633	1.999991431	-7.270782650 Hartree
15	CR(4)Cl4	1634	1.999996038	-7.258013347 Hartree
16	CR(5)Cl4	1635	1.999997520	-7.258103801 Hartree
17	CR(1)F5	1636	1.999999075	-24.764361087 Hartree
18	CR(1)Cl6	1637	1.999999992	-101.488274783 Hartree
19	CR(2)Cl6	1638	1.999994587	-9.603674238 Hartree
20	CR(3)Cl6	1639	1.999991431	-7.270782650 Hartree
21	CR(4)Cl6	1640	1.999996038	-7.258013347 Hartree
22	CR(5)Cl6	1641	1.999997520	-7.258103801 Hartree
23	CR(1)Cl7	1642	1.999999992	-101.488274783 Hartree
24	CR(2)Cl7	1643	1.999994587	-9.603674238 Hartree
25	CR(3)Cl7	1644	1.999996038	-7.258013347 Hartree
26	CR(4)Cl7	1645	1.999991431	-7.270782650 Hartree
27	CR(5)Cl7	1646	1.999997520	-7.258103801 Hartree
28	LP(1)F2	1647	1.976991135	-1.025972457 Hartree
29	LP(2)F2	1648	1.962723677	-0.467667255 Hartree
30	LP(3)F2	1649	1.962723677	-0.467667255 Hartree
31	LP(1)Cl3	1650	1.988500082	-0.781278272 Hartree
32	LP(2)Cl3	1651	1.983533659	-0.358410012 Hartree
33	LP(3)Cl3	1652	1.971290127	-0.356680582 Hartree
34	LP(1)Cl4	1653	1.988500082	-0.781278272 Hartree
35	LP(2)Cl4	1654	1.983533659	-0.358410012 Hartree
36	LP(3)Cl4	1655	1.971290127	-0.356680582 Hartree
37	LP(1)F5	1656	1.976991135	-1.025972457 Hartree
38	LP(2)F5	1657	1.962723677	-0.467667255 Hartree
39	LP(3)F5	1658	1.962723677	-0.467667255 Hartree
40	LP(1)Cl6	1659	1.988500082	-0.781278272 Hartree
41	LP(2)Cl6	1660	1.983533659	-0.358410012 Hartree
42	LP(3)Cl6	1661	1.971290127	-0.356680582 Hartree
43	LP(1)Cl7	1662	1.988500082	-0.781278272 Hartree
44	LP(2)Cl7	1663	1.983533659	-0.358410012 Hartree
45	LP(3)Cl7	1664	1.971290127	-0.356680582 Hartree
46	LP(4)Cl7	1665	1.172338141	-0.359188050 Hartree
47	BD(1)S1-F2	1666, 1667	1.893171097	-0.783310932 Hartree
48	BD(1)S1-Cl3	1668, 1669	1.934552629	-0.622649252 Hartree
49	BD(1)S1-Cl4	1670, 1671	1.812270991	-0.529200127 Hartree
50	BD(1)S1-F5	1672, 1673	1.893171097	-0.783310932 Hartree
51	BD(1)S1-Cl6	1674, 1675	1.812270991	-0.529200127 Hartree
52	BD*(1)S1-F2		0.320386868	0.125745640 Hartree
53	BD*(1)S1-Cl3		0.378884412	-0.155494143 Hartree
54	BD*(1)S1-Cl4		0.330458419	-0.039723067 Hartree
55	BD*(1)S1-F5		0.320386868	0.125745640 Hartree
56	BD*(1)S1-Cl6		0.330458419	-0.039723067 Hartree
57	RY(1)S1	1676	0.090575829	0.648513855 Hartree
58	RY(2)S1	1677	0.022596498	0.412234480 Hartree
59	RY(3)S1	1678	0.017609669	0.626764380 Hartree
60	RY(4)S1	1679	0.017609669	0.626764380 Hartree
61	RY(5)S1	1680	0.010609523	0.557749497 Hartree
62	RY(6)S1	1681	0.009563026	0.510452663 Hartree
63	RY(7)S1	1682	0.009484139	0.510580233 Hartree
64	RY(8)S1	1683	0.001273122	1.008165106 Hartree
65	RY(9)S1	1684	0.000001496	3.525435629 Hartree
66	RY(1)F2	1685	0.004962103	2.184450290 Hartree
67	RY(2)F2	1686	0.000469865	1.285563562 Hartree
68	RY(3)F2	1687	0.000469865	1.285563562 Hartree
69	RY(4)F2	1688	0.000147115	3.147727033 Hartree
70	RY(5)F2	1689	0.000098509	1.845822831 Hartree
71	RY(6)F2	1690	0.000098509	1.845822831 Hartree
72	RY(7)F2	1691	0.000074652	1.814282731 Hartree
73	RY(8)F2	1692	0.000022892	1.775687625 Hartree
74	RY(9)F2	1693	0.000012773	1.424751884 Hartree
75	RY(10)F2	1694	0.000005986	3.091985071 Hartree
76	RY(1)Cl3	1695	0.005146747	0.593186919 Hartree
77	RY(2)Cl3	1696	0.001001848	0.557652250 Hartree
78	RY(3)Cl3	1697	0.001002163	0.724461185 Hartree
79	RY(4)Cl3	1698	0.000337683	0.662477058 Hartree
80	RY(5)Cl3	1699	0.000272862	0.808719184 Hartree
81	RY(6)Cl3	1700	0.000217041	0.939067014 Hartree
82	RY(7)Cl3	1701	0.000068844	0.467857840 Hartree
83	RY(8)Cl3	1702	0.000035033	0.832245975 Hartree
84	RY(9)Cl3	1703	0.000027280	1.024386439 Hartree
85	RY(10)Cl3	1704	0.000000495	4.116227484 Hartree
86	RY(1)Cl4	1705	0.005146747	0.593186919 Hartree
87	RY(2)Cl4	1706	0.001001848	0.557652250 Hartree
88	RY(3)Cl4	1707	0.001002163	0.724461185 Hartree
89	RY(4)Cl4	1708	0.000337683	0.662477058 Hartree
90	RY(5)Cl4	1709	0.000272862	0.808719184 Hartree
91	RY(6)Cl4	1710	0.000217041	0.939067013 Hartree
92	RY(7)Cl4	1711	0.000068844	0.467857839 Hartree
93	RY(8)Cl4	1712	0.000035033	0.832245975 Hartree
94	RY(9)Cl4	1713	0.000027280	1.024386434 Hartree
95	RY(10)Cl4	1714	0.000000495	4.116227490 Hartree
96	RY(1)F5	1715	0.004962103	2.184450290 Hartree
97	RY(2)F5	1716	0.000469865	1.285563562 Hartree
98	RY(3)F5	1717	0.000469865	1.285563562 Hartree
99	RY(4)F5	1718	0.000147115	3.147727033 Hartree
100	RY(5)F5	1719	0.000098509	1.845822831 Hartree
101	RY(6)F5	1720	0.000098509	1.845822831 Hartree
102	RY(7)F5	1721	0.000074652	1.814282731 Hartree
103	RY(8)F5	1722	0.000022892	1.775687625 Hartree
104	RY(9)F5	1723	0.000012773	1.424751884 Hartree
105	RY(10)F5	1724	0.000005986	3.091985071 Hartree
106	RY(1)Cl6	1725	0.005146747	0.593186919 Hartree
107	RY(2)Cl6	1726	0.001001848	0.557652250 Hartree
108	RY(3)Cl6	1727	0.001002163	0.724461185 Hartree
109	RY(4)Cl6	1728	0.000337683	0.662477058 Hartree
110	RY(5)Cl6	1729	0.000272862	0.808719184 Hartree
111	RY(6)Cl6	1730	0.000217041	0.939067013 Hartree
112	RY(7)Cl6	1731	0.000068844	0.467857839 Hartree
113	RY(8)Cl6	1732	0.000035033	0.832245975 Hartree
114	RY(9)Cl6	1733	0.000027280	1.024386435 Hartree
115	RY(10)Cl6	1734	0.000000495	4.116227490 Hartree
116	RY(1)Cl7	1735	0.004288669	0.597566031 Hartree
117	RY(2)Cl7	1736	0.001001848	0.557652250 Hartree
118	RY(3)Cl7	1737	0.001002163	0.724461185 Hartree
119	RY(4)Cl7	1738	0.000337683	0.662477058 Hartree
120	RY(5)Cl7	1739	0.000272862	0.808719184 Hartree
121	RY(6)Cl7	1740	0.000215607	0.937999579 Hartree
122	RY(7)Cl7	1741	0.000068796	0.467554498 Hartree
123	RY(8)Cl7	1742	0.000035033	0.832245975 Hartree
124	RY(9)Cl7	1743	0.000027082	1.024958588 Hartree
125	RY(10)Cl7	1744	0.000000494	4.115990334 Hartree

Quote