WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	Cl5FS
Symmetry	C4V
Basis	6-31G(d)
RB3LYP Energy	-2798.82097928 Hartree
Dipole Moment	0.3314 Debye
Server	batch (413493)
CPU time	209.9 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	S	0.389207
2	Cl	-0.015876
3	Cl	-0.015876
4	Cl	-0.024821
5	Cl	-0.015876
6	F	-0.300879
7	Cl	-0.015876

Molecular Orbitals

Display Range		- / 129
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-101.59279 Hartree
2	B2	2	-101.58843 Hartree
3	E	2	-101.58843 Hartree
4	E	2	-101.58843 Hartree
5	A1	2	-101.58843 Hartree
6	A1	2	-89.22074 Hartree
7	A1	2	-24.76566 Hartree
8	A1	2	-9.51037 Hartree
9	B2	2	-9.50614 Hartree
10	E	2	-9.50613 Hartree
11	E	2	-9.50613 Hartree
12	A1	2	-9.50611 Hartree
13	A1	2	-8.24636 Hartree
14	A1	2	-7.27609 Hartree
15	A1	2	-7.27190 Hartree
16	B2	2	-7.27186 Hartree
17	E	2	-7.27186 Hartree
18	E	2	-7.27186 Hartree
19	E	2	-7.26329 Hartree
20	E	2	-7.26329 Hartree
21	B2	2	-7.25907 Hartree
22	E	2	-7.25906 Hartree
23	E	2	-7.25906 Hartree
24	A1	2	-7.25906 Hartree
25	A2	2	-7.25901 Hartree
26	E	2	-7.25900 Hartree
27	E	2	-7.25900 Hartree
28	B1	2	-7.25899 Hartree
29	A1	2	-6.21121 Hartree
30	E	2	-6.20935 Hartree
31	E	2	-6.20935 Hartree
32	A1	2	-1.27502 Hartree
33	A1	2	-0.98633 Hartree
34	E	2	-0.87344 Hartree
35	E	2	-0.87344 Hartree
36	A1	2	-0.85423 Hartree
37	B2	2	-0.83732 Hartree
38	A1	2	-0.75543 Hartree
39	A1	2	-0.59663 Hartree
40	E	2	-0.56822 Hartree
41	E	2	-0.56822 Hartree
42	E	2	-0.46781 Hartree
43	E	2	-0.46781 Hartree
44	A1	2	-0.42259 Hartree
45	B1	2	-0.40692 Hartree
46	B2	2	-0.38375 Hartree
47	E	2	-0.37914 Hartree
48	E	2	-0.37914 Hartree
49	A1	2	-0.36033 Hartree
50	E	2	-0.35333 Hartree
51	E	2	-0.35333 Hartree
52	B2	2	-0.35085 Hartree
53	E	2	-0.33362 Hartree
54	E	2	-0.33362 Hartree
55	A2	2	-0.32200 Hartree
56	A1	0	-0.24313 Hartree
57	E	0	-0.12588 Hartree
58	E	0	-0.12588 Hartree
59	A1	0	-0.05737 Hartree
60	A1	0	0.24522 Hartree
61	E	0	0.30795 Hartree
62	E	0	0.30795 Hartree
63	A1	0	0.31661 Hartree
64	B1	0	0.34566 Hartree
65	A1	0	0.34792 Hartree
66	B2	0	0.34865 Hartree
67	E	0	0.36396 Hartree
68	E	0	0.36396 Hartree
69	E	0	0.37360 Hartree
70	E	0	0.37360 Hartree
71	A1	0	0.38211 Hartree
72	A1	0	0.40624 Hartree
73	B2	0	0.47759 Hartree
74	E	0	0.48001 Hartree
75	E	0	0.48001 Hartree
76	B2	0	0.49470 Hartree
77	E	0	0.49707 Hartree
78	E	0	0.49707 Hartree
79	A2	0	0.53247 Hartree
80	E	0	0.54631 Hartree
81	E	0	0.54631 Hartree
82	A1	0	0.55682 Hartree
83	B1	0	0.56163 Hartree
84	B2	0	0.59434 Hartree
85	A1	0	0.60878 Hartree
86	E	0	0.65048 Hartree
87	E	0	0.65048 Hartree
88	A1	0	0.68068 Hartree
89	B2	0	0.80531 Hartree
90	E	0	0.80937 Hartree
91	E	0	0.80937 Hartree
92	B1	0	0.82901 Hartree
93	B1	0	0.83111 Hartree
94	A2	0	0.83203 Hartree
95	E	0	0.83564 Hartree
96	E	0	0.83564 Hartree
97	B2	0	0.84032 Hartree
98	E	0	0.85208 Hartree
99	E	0	0.85208 Hartree
100	E	0	0.86540 Hartree
101	E	0	0.86540 Hartree
102	B1	0	0.87074 Hartree
103	A1	0	0.87390 Hartree
104	B2	0	0.87690 Hartree
105	A2	0	0.87954 Hartree
106	E	0	0.96968 Hartree
107	E	0	0.96968 Hartree
108	A1	0	0.97893 Hartree
109	A1	0	1.14583 Hartree
110	E	0	1.17134 Hartree
111	E	0	1.17134 Hartree
112	B2	0	1.18952 Hartree
113	A1	0	1.23773 Hartree
114	A1	0	1.24713 Hartree
115	E	0	1.35129 Hartree
116	E	0	1.35129 Hartree
117	B1	0	1.77864 Hartree
118	B2	0	1.84572 Hartree
119	E	0	1.91048 Hartree
120	E	0	1.91048 Hartree
121	A1	0	2.01689 Hartree
122	A1	0	2.58837 Hartree
123	A1	0	3.79320 Hartree
124	A1	0	4.09994 Hartree
125	E	0	4.22145 Hartree
126	E	0	4.22145 Hartree
127	A1	0	4.22184 Hartree
128	B2	0	4.24644 Hartree
129	A1	0	4.76272 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	S	1.05063
2	Cl	-0.11810
3	Cl	-0.11810
4	Cl	-0.11653
5	Cl	-0.11810
6	F	-0.46172
7	Cl	-0.11810

Natural Atomic Orbitals

Display Range		- / 129
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1s)	1.999999899	-88.652836050 Hartree
2	S1 Cor(2s)	1.999979194	-8.813844616 Hartree
3	S1 Val(3s)	1.548899759	-0.773337445 Hartree
4	S1 Ryd(4s)	0.002542298	0.828940243 Hartree
5	S1 Ryd(5s)	0.000061128	3.553015659 Hartree
6	S1 Cor(2p)	1.999981712	-6.209254926 Hartree
7	S1 Val(3p)	1.164995076	-0.420925645 Hartree
8	S1 Ryd(4p)	0.009802004	0.501877013 Hartree
9	S1 Cor(2p)	1.999981712	-6.209254926 Hartree
10	S1 Val(3p)	1.164995076	-0.420925645 Hartree
11	S1 Ryd(4p)	0.009802004	0.501877013 Hartree
12	S1 Cor(2p)	1.999981803	-6.211130427 Hartree
13	S1 Val(3p)	0.907254536	-0.345535352 Hartree
14	S1 Ryd(4p)	0.016589686	0.445718273 Hartree
15	S1 Ryd(3d)	0.009570178	0.561229097 Hartree
16	S1 Ryd(3d)	0.013531068	0.601487577 Hartree
17	S1 Ryd(3d)	0.013531068	0.601487577 Hartree
18	S1 Ryd(3d)	0.045299565	0.646922279 Hartree
19	S1 Ryd(3d)	0.042574260	0.822336167 Hartree
20	Cl2 Cor(1s)	1.999999992	-101.475460898 Hartree
21	Cl2 Cor(2s)	1.999994485	-9.618827607 Hartree
22	Cl2 Val(3s)	1.941925391	-0.803396486 Hartree
23	Cl2 Ryd(4s)	0.003290651	0.550158761 Hartree
24	Cl2 Ryd(5s)	0.000014982	4.207751057 Hartree
25	Cl2 Cor(2p)	1.999996186	-7.258967340 Hartree
26	Cl2 Val(3p)	1.982173986	-0.358004928 Hartree
27	Cl2 Ryd(4p)	0.001020453	0.486895400 Hartree
28	Cl2 Cor(2p)	1.999992555	-7.271837037 Hartree
29	Cl2 Val(3p)	1.204961867	-0.341832481 Hartree
30	Cl2 Ryd(4p)	0.002445931	0.511209776 Hartree
31	Cl2 Cor(2p)	1.999997135	-7.259054340 Hartree
32	Cl2 Val(3p)	1.973845818	-0.357212165 Hartree
33	Cl2 Ryd(4p)	0.000923453	0.479238226 Hartree
34	Cl2 Ryd(3d)	0.001037967	0.864604473 Hartree
35	Cl2 Ryd(3d)	0.000037087	0.832360663 Hartree
36	Cl2 Ryd(3d)	0.001136442	0.882585193 Hartree
37	Cl2 Ryd(3d)	0.003915690	0.952284218 Hartree
38	Cl2 Ryd(3d)	0.001386544	0.877855541 Hartree
39	Cl3 Cor(1s)	1.999999992	-101.475460899 Hartree
40	Cl3 Cor(2s)	1.999994485	-9.618827606 Hartree
41	Cl3 Val(3s)	1.941925391	-0.803396486 Hartree
42	Cl3 Ryd(4s)	0.003290651	0.550158761 Hartree
43	Cl3 Ryd(5s)	0.000014982	4.207751057 Hartree
44	Cl3 Cor(2p)	1.999992555	-7.271837037 Hartree
45	Cl3 Val(3p)	1.204961867	-0.341832481 Hartree
46	Cl3 Ryd(4p)	0.002445931	0.511209776 Hartree
47	Cl3 Cor(2p)	1.999996186	-7.258967340 Hartree
48	Cl3 Val(3p)	1.982173986	-0.358004928 Hartree
49	Cl3 Ryd(4p)	0.001020453	0.486895400 Hartree
50	Cl3 Cor(2p)	1.999997135	-7.259054340 Hartree
51	Cl3 Val(3p)	1.973845818	-0.357212165 Hartree
52	Cl3 Ryd(4p)	0.000923453	0.479238226 Hartree
53	Cl3 Ryd(3d)	0.001037967	0.864604473 Hartree
54	Cl3 Ryd(3d)	0.001136442	0.882585193 Hartree
55	Cl3 Ryd(3d)	0.000037087	0.832360663 Hartree
56	Cl3 Ryd(3d)	0.003915690	0.952284218 Hartree
57	Cl3 Ryd(3d)	0.001386544	0.877855541 Hartree
58	Cl4 Cor(1s)	1.999999993	-101.455701709 Hartree
59	Cl4 Cor(2s)	1.999994773	-9.647178434 Hartree
60	Cl4 Val(3s)	1.939105736	-0.806430441 Hartree
61	Cl4 Ryd(4s)	0.002289347	0.602743441 Hartree
62	Cl4 Ryd(5s)	0.000014277	4.196421331 Hartree
63	Cl4 Cor(2p)	1.999996416	-7.263264125 Hartree
64	Cl4 Val(3p)	1.978165824	-0.361413011 Hartree
65	Cl4 Ryd(4p)	0.000798966	0.481148851 Hartree
66	Cl4 Cor(2p)	1.999996416	-7.263264125 Hartree
67	Cl4 Val(3p)	1.978165824	-0.361413011 Hartree
68	Cl4 Ryd(4p)	0.000798966	0.481148851 Hartree
69	Cl4 Cor(2p)	1.999993430	-7.276082101 Hartree
70	Cl4 Val(3p)	1.208056597	-0.345010584 Hartree
71	Cl4 Ryd(4p)	0.001747878	0.527104035 Hartree
72	Cl4 Ryd(3d)	0.000030972	0.828435747 Hartree
73	Cl4 Ryd(3d)	0.001055116	0.861625201 Hartree
74	Cl4 Ryd(3d)	0.001055116	0.861625201 Hartree
75	Cl4 Ryd(3d)	0.000159055	0.840482245 Hartree
76	Cl4 Ryd(3d)	0.005101670	0.949394223 Hartree
77	Cl5 Cor(1s)	1.999999992	-101.475460898 Hartree
78	Cl5 Cor(2s)	1.999994485	-9.618827607 Hartree
79	Cl5 Val(3s)	1.941925391	-0.803396486 Hartree
80	Cl5 Ryd(4s)	0.003290651	0.550158761 Hartree
81	Cl5 Ryd(5s)	0.000014982	4.207751057 Hartree
82	Cl5 Cor(2p)	1.999996186	-7.258967340 Hartree
83	Cl5 Val(3p)	1.982173986	-0.358004928 Hartree
84	Cl5 Ryd(4p)	0.001020453	0.486895400 Hartree
85	Cl5 Cor(2p)	1.999992555	-7.271837037 Hartree
86	Cl5 Val(3p)	1.204961867	-0.341832481 Hartree
87	Cl5 Ryd(4p)	0.002445931	0.511209776 Hartree
88	Cl5 Cor(2p)	1.999997135	-7.259054340 Hartree
89	Cl5 Val(3p)	1.973845818	-0.357212165 Hartree
90	Cl5 Ryd(4p)	0.000923453	0.479238226 Hartree
91	Cl5 Ryd(3d)	0.001037967	0.864604473 Hartree
92	Cl5 Ryd(3d)	0.000037087	0.832360663 Hartree
93	Cl5 Ryd(3d)	0.001136442	0.882585193 Hartree
94	Cl5 Ryd(3d)	0.003915690	0.952284218 Hartree
95	Cl5 Ryd(3d)	0.001386544	0.877855541 Hartree
96	F6 Cor(1s)	1.999999075	-24.765628763 Hartree
97	F6 Val(2s)	1.915358909	-1.136470802 Hartree
98	F6 Ryd(3s)	0.005931526	1.722069322 Hartree
99	F6 Ryd(4s)	0.000117342	3.932946337 Hartree
100	F6 Val(2p)	1.963006871	-0.466736822 Hartree
101	F6 Ryd(3p)	0.000652011	1.272559860 Hartree
102	F6 Val(2p)	1.963006871	-0.466736822 Hartree
103	F6 Ryd(3p)	0.000652011	1.272559860 Hartree
104	F6 Val(2p)	1.603789615	-0.487639952 Hartree
105	F6 Ryd(3p)	0.000906661	1.923948417 Hartree
106	F6 Ryd(3d)	0.000024887	1.775559633 Hartree
107	F6 Ryd(3d)	0.002362762	1.835561582 Hartree
108	F6 Ryd(3d)	0.002362762	1.835561582 Hartree
109	F6 Ryd(3d)	0.000083796	1.816442434 Hartree
110	F6 Ryd(3d)	0.003460049	2.218532233 Hartree
111	Cl7 Cor(1s)	1.999999992	-101.475460899 Hartree
112	Cl7 Cor(2s)	1.999994485	-9.618827606 Hartree
113	Cl7 Val(3s)	1.941925391	-0.803396486 Hartree
114	Cl7 Ryd(4s)	0.003290651	0.550158761 Hartree
115	Cl7 Ryd(5s)	0.000014982	4.207751057 Hartree
116	Cl7 Cor(2p)	1.999992555	-7.271837037 Hartree
117	Cl7 Val(3p)	1.204961867	-0.341832481 Hartree
118	Cl7 Ryd(4p)	0.002445931	0.511209776 Hartree
119	Cl7 Cor(2p)	1.999996186	-7.258967340 Hartree
120	Cl7 Val(3p)	1.982173986	-0.358004928 Hartree
121	Cl7 Ryd(4p)	0.001020453	0.486895400 Hartree
122	Cl7 Cor(2p)	1.999997135	-7.259054340 Hartree
123	Cl7 Val(3p)	1.973845818	-0.357212165 Hartree
124	Cl7 Ryd(4p)	0.000923453	0.479238226 Hartree
125	Cl7 Ryd(3d)	0.001037967	0.864604473 Hartree
126	Cl7 Ryd(3d)	0.001136442	0.882585193 Hartree
127	Cl7 Ryd(3d)	0.000037087	0.832360663 Hartree
128	Cl7 Ryd(3d)	0.003915690	0.952284218 Hartree
129	Cl7 Ryd(3d)	0.001386544	0.877855541 Hartree

Natural Hybrid Orbitals

Display Range		- / 129
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)S1 s(100.00%)	1.999999899	-88.652836050 Hartree
2	CR(2)S1 s(100.00%)	1.999979194	-8.813844616 Hartree
3	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999981712	-6.209254926 Hartree
4	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999981712	-6.209254926 Hartree
5	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999981803	-6.211130427 Hartree
6	CR(1)Cl2 s(100.00%)	1.999999992	-101.475460898 Hartree
7	CR(2)Cl2 s(100.00%)	1.999994485	-9.618827607 Hartree
8	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999996186	-7.258967340 Hartree
9	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999992555	-7.271837037 Hartree
10	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999997135	-7.259054340 Hartree
11	CR(1)Cl3 s(100.00%)	1.999999992	-101.475460899 Hartree
12	CR(2)Cl3 s(100.00%)	1.999994485	-9.618827606 Hartree
13	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999992555	-7.271837037 Hartree
14	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999996186	-7.258967340 Hartree
15	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999997135	-7.259054340 Hartree
16	CR(1)Cl4 s(100.00%)	1.999999993	-101.455701709 Hartree
17	CR(2)Cl4 s(100.00%)	1.999994773	-9.647178434 Hartree
18	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999996416	-7.263264125 Hartree
19	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999996416	-7.263264125 Hartree
20	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999993430	-7.276082101 Hartree
21	CR(1)Cl5 s(100.00%)	1.999999992	-101.475460898 Hartree
22	CR(2)Cl5 s(100.00%)	1.999994485	-9.618827607 Hartree
23	CR(3)Cl5 s(0.00%)p1.00(100.00%)	1.999996186	-7.258967340 Hartree
24	CR(4)Cl5 s(0.00%)p1.00(100.00%)	1.999992555	-7.271837037 Hartree
25	CR(5)Cl5 s(0.00%)p1.00(100.00%)	1.999997135	-7.259054340 Hartree
26	CR(1)F6 s(100.00%)	1.999999075	-24.765628763 Hartree
27	CR(1)Cl7 s(100.00%)	1.999999992	-101.475460899 Hartree
28	CR(2)Cl7 s(100.00%)	1.999994485	-9.618827606 Hartree
29	CR(3)Cl7 s(0.00%)p1.00(100.00%)	1.999992555	-7.271837037 Hartree
30	CR(4)Cl7 s(0.00%)p1.00(100.00%)	1.999996186	-7.258967340 Hartree
31	CR(5)Cl7 s(0.00%)p1.00(100.00%)	1.999997135	-7.259054340 Hartree
32	LP(1)Cl2 s(94.57%)p0.06(5.43%)d0.00(0.00%)	1.986560279	-0.783929088 Hartree
33	LP(2)Cl2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.982894395	-0.358172772 Hartree
34	LP(3)Cl2 s(0.04%)p99.99(99.93%)d0.69(0.03%)	1.975096556	-0.357591531 Hartree
35	LP(1)Cl3 s(94.57%)p0.06(5.43%)d0.00(0.00%)	1.986560279	-0.783929088 Hartree
36	LP(2)Cl3 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.982894395	-0.358172772 Hartree
37	LP(3)Cl3 s(0.04%)p99.99(99.93%)d0.69(0.03%)	1.975096556	-0.357591531 Hartree
38	LP(1)Cl4 s(94.98%)p0.05(5.02%)d0.00(0.00%)	1.980034922	-0.788798843 Hartree
39	LP(2)Cl4 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.978834770	-0.361563888 Hartree
40	LP(3)Cl4 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.978834770	-0.361563888 Hartree
41	LP(1)Cl5 s(94.57%)p0.06(5.43%)d0.00(0.00%)	1.986560279	-0.783929088 Hartree
42	LP(2)Cl5 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.982894395	-0.358172772 Hartree
43	LP(3)Cl5 s(0.04%)p99.99(99.93%)d0.69(0.03%)	1.975096556	-0.357591531 Hartree
44	LP(4)Cl5 s(5.36%)p17.57(94.22%)d0.08(0.41%)	1.165271535	-0.357051655 Hartree
45	LP(1)F6 s(85.21%)p0.17(14.79%)d0.00(0.00%)	1.980545487	-1.024953173 Hartree
46	LP(2)F6 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.965271392	-0.468317430 Hartree
47	LP(3)F6 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.965271392	-0.468317430 Hartree
48	LP(1)Cl7 s(94.57%)p0.06(5.43%)d0.00(0.00%)	1.986560279	-0.783929088 Hartree
49	LP(2)Cl7 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.982894395	-0.358172772 Hartree
50	LP(3)Cl7 s(0.04%)p99.99(99.93%)d0.69(0.03%)	1.975096556	-0.357591531 Hartree
51	BD(1)S1(Cl2) 1s(10.17%)p8.65(87.96%)d0.18(1.87%)	1.183633560	-0.436674728 Hartree
52	BD(1)Cl2(S1) 2s(5.46%)p17.22(94.03%)d0.09(0.51%)	1.163789428	-0.352890168 Hartree
53	BD(1)S1(Cl3) 1s(23.07%)p2.29(52.80%)d1.05(24.13%)	0.982976078	-0.220331904 Hartree
54	BD(1)Cl3(S1) 3s(5.46%)p17.22(94.03%)d0.09(0.51%)	1.163789428	-0.352890168 Hartree
55	BD(1)S1(Cl4) 1s(24.93%)p2.04(50.75%)d0.98(24.32%)	0.963661879	-0.222421503 Hartree
56	BD(1)Cl4(S1) 4s(5.07%)p18.62(94.43%)d0.10(0.50%)	1.170883774	-0.354677062 Hartree
57	BD(1)S1(F6) 1s(20.09%)p2.70(54.17%)d1.28(25.75%)	0.681799151	-0.070397682 Hartree
58	BD(1)F6(S1) 6s(14.77%)p5.75(84.99%)d0.02(0.23%)	1.541469077	-0.599240454 Hartree
59	BD(1)S1(Cl7) 1s(23.07%)p2.29(52.80%)d1.05(24.13%)	0.982976078	-0.220331904 Hartree
60	BD(1)Cl7(S1) 7s(5.46%)p17.22(94.03%)d0.09(0.51%)	1.163789428	-0.352890168 Hartree
61	RY(1)S1 s(0.72%)p4.66(3.35%)d99.99(95.93%)	0.080517154	0.642456589 Hartree
62	RY(2)S1 s(2.58%)p36.80(94.94%)d0.96(2.48%)	0.016781201	0.454780351 Hartree
63	RY(3)S1 s(0.00%)p1.00(1.21%)d81.41(98.79%)	0.013584913	0.592533595 Hartree
64	RY(4)S1 s(0.00%)p1.00(1.27%)d77.47(98.73%)	0.013583494	0.592284371 Hartree
65	RY(5)S1 s(0.00%)p1.00(98.79%)d0.01(1.21%)	0.009897537	0.510973356 Hartree
66	RY(6)S1 s(0.00%)p1.00(98.63%)d0.01(1.37%)	0.009827779	0.511301924 Hartree
67	RY(7)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.009570178	0.561229097 Hartree
68	RY(8)S1 s(95.64%)p0.03(3.23%)d0.01(1.13%)	0.000611403	1.013846075 Hartree
69	RY(9)S1 s(99.74%)p0.00(0.10%)d0.00(0.16%)	0.000027300	3.394919178 Hartree
70	RY(1)Cl2 s(61.17%)p0.56(34.49%)d0.07(4.34%)	0.006750775	0.587485217 Hartree
71	RY(2)Cl2 s(0.00%)p1.00(75.92%)d0.32(24.08%)	0.001069028	0.525845978 Hartree
72	RY(3)Cl2 s(0.06%)p99.99(94.07%)d99.99(5.87%)	0.000867288	0.517566154 Hartree
73	RY(4)Cl2 s(0.09%)p22.03(1.94%)d99.99(97.97%)	0.000511145	0.873800454 Hartree
74	RY(5)Cl2 s(0.00%)p1.00(23.65%)d3.23(76.35%)	0.000274542	0.826934884 Hartree
75	RY(6)Cl2 s(0.97%)p4.43(4.31%)d97.42(94.72%)	0.000152170	0.874846560 Hartree
76	RY(7)Cl2 s(18.64%)p0.49(9.10%)d3.88(72.26%)	0.000066096	0.809330232 Hartree
77	RY(8)Cl2 s(20.65%)p2.69(55.52%)d1.15(23.83%)	0.000052709	0.641062455 Hartree
78	RY(9)Cl2 s(0.00%)p1.00(0.46%)d99.99(99.54%)	0.000031527	0.831247519 Hartree
79	RY(10)Cl2 s(98.35%)p0.01(1.18%)d0.00(0.47%)	0.000000323	4.148961356 Hartree
80	RY(1)Cl3 s(61.17%)p0.56(34.49%)d0.07(4.34%)	0.006750775	0.587485217 Hartree
81	RY(2)Cl3 s(0.00%)p1.00(75.92%)d0.32(24.08%)	0.001069028	0.525845978 Hartree
82	RY(3)Cl3 s(0.06%)p99.99(94.07%)d99.99(5.87%)	0.000867288	0.517566154 Hartree
83	RY(4)Cl3 s(0.09%)p22.03(1.94%)d99.99(97.97%)	0.000511145	0.873800454 Hartree
84	RY(5)Cl3 s(0.00%)p1.00(23.65%)d3.23(76.35%)	0.000274542	0.826934884 Hartree
85	RY(6)Cl3 s(0.97%)p4.43(4.31%)d97.42(94.72%)	0.000152170	0.874846560 Hartree
86	RY(7)Cl3 s(18.64%)p0.49(9.10%)d3.88(72.26%)	0.000066096	0.809330232 Hartree
87	RY(8)Cl3 s(20.65%)p2.69(55.52%)d1.15(23.83%)	0.000052709	0.641062455 Hartree
88	RY(9)Cl3 s(0.00%)p1.00(0.46%)d99.99(99.54%)	0.000031527	0.831247519 Hartree
89	RY(10)Cl3 s(98.35%)p0.01(1.18%)d0.00(0.47%)	0.000000323	4.148961356 Hartree
90	RY(1)Cl4 s(61.79%)p0.56(34.70%)d0.06(3.50%)	0.005230547	0.654065708 Hartree
91	RY(2)Cl4 s(0.00%)p1.00(68.93%)d0.45(31.07%)	0.000957470	0.543123628 Hartree
92	RY(3)Cl4 s(0.00%)p1.00(68.93%)d0.45(31.07%)	0.000957470	0.543123628 Hartree
93	RY(4)Cl4 s(0.00%)p1.00(31.10%)d2.22(68.90%)	0.000227666	0.799801301 Hartree
94	RY(5)Cl4 s(0.00%)p1.00(31.10%)d2.22(68.90%)	0.000227666	0.799801301 Hartree
95	RY(6)Cl4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000159055	0.840482245 Hartree
96	RY(7)Cl4 s(5.60%)p0.06(0.35%)d16.81(94.05%)	0.000127692	1.004611253 Hartree
97	RY(8)Cl4 s(35.32%)p1.78(62.97%)d0.05(1.71%)	0.000037874	0.533969126 Hartree
98	RY(9)Cl4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000030972	0.828435747 Hartree
99	RY(10)Cl4 s(97.24%)p0.03(2.53%)d0.00(0.23%)	0.000000697	4.075051822 Hartree
100	RY(1)Cl5 s(61.04%)p0.56(34.30%)d0.08(4.65%)	0.005285956	0.593313018 Hartree
101	RY(2)Cl5 s(0.00%)p1.00(75.92%)d0.32(24.08%)	0.001069028	0.525845978 Hartree
102	RY(3)Cl5 s(0.00%)p1.00(94.40%)d0.06(5.60%)	0.000853059	0.512480122 Hartree
103	RY(4)Cl5 s(0.06%)p27.69(1.66%)d99.99(98.28%)	0.000508793	0.876252157 Hartree
104	RY(5)Cl5 s(0.00%)p1.00(23.65%)d3.23(76.35%)	0.000274542	0.826934884 Hartree
105	RY(6)Cl5 s(0.98%)p4.46(4.39%)d96.07(94.63%)	0.000152025	0.874524005 Hartree
106	RY(7)Cl5 s(19.22%)p0.48(9.17%)d3.73(71.61%)	0.000065546	0.807071954 Hartree
107	RY(8)Cl5 s(20.37%)p2.72(55.32%)d1.19(24.32%)	0.000052697	0.644600835 Hartree
108	RY(9)Cl5 s(0.00%)p1.00(0.46%)d99.99(99.54%)	0.000031527	0.831247519 Hartree
109	RY(10)Cl5 s(98.35%)p0.01(1.18%)d0.00(0.47%)	0.000000323	4.148971824 Hartree
110	RY(1)F6 s(87.66%)p0.14(12.09%)d0.00(0.25%)	0.007382549	2.138556755 Hartree
111	RY(2)F6 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000651406	1.271101405 Hartree
112	RY(3)F6 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000651406	1.271101405 Hartree
113	RY(4)F6 s(78.11%)p0.06(4.99%)d0.22(16.90%)	0.000143325	3.237948472 Hartree
114	RY(5)F6 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000098845	1.838600645 Hartree
115	RY(6)F6 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000098845	1.838600645 Hartree
116	RY(7)F6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000083796	1.816442434 Hartree
117	RY(8)F6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000024887	1.775559633 Hartree
118	RY(9)F6 s(23.69%)p0.79(18.76%)d2.43(57.55%)	0.000019015	3.080368190 Hartree
119	RY(10)F6 s(10.56%)p6.10(64.38%)d2.37(25.06%)	0.000004650	1.340705766 Hartree
120	RY(1)Cl7 s(61.17%)p0.56(34.49%)d0.07(4.34%)	0.006750775	0.587485217 Hartree
121	RY(2)Cl7 s(0.00%)p1.00(75.92%)d0.32(24.08%)	0.001069028	0.525845978 Hartree
122	RY(3)Cl7 s(0.06%)p99.99(94.07%)d99.99(5.87%)	0.000867288	0.517566154 Hartree
123	RY(4)Cl7 s(0.09%)p22.03(1.94%)d99.99(97.97%)	0.000511145	0.873800454 Hartree
124	RY(5)Cl7 s(0.00%)p1.00(23.65%)d3.23(76.35%)	0.000274542	0.826934884 Hartree
125	RY(6)Cl7 s(0.97%)p4.43(4.31%)d97.42(94.72%)	0.000152170	0.874846560 Hartree
126	RY(7)Cl7 s(18.64%)p0.49(9.10%)d3.88(72.26%)	0.000066096	0.809330232 Hartree
127	RY(8)Cl7 s(20.65%)p2.69(55.52%)d1.15(23.83%)	0.000052709	0.641062455 Hartree
128	RY(9)Cl7 s(0.00%)p1.00(0.46%)d99.99(99.54%)	0.000031527	0.831247519 Hartree
129	RY(10)Cl7 s(98.35%)p0.01(1.18%)d0.00(0.47%)	0.000000323	4.148961356 Hartree

Natural Bond Orbitals

Display Range		- / 129
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)S1	1491	1.999999899	-88.652836050 Hartree
2	CR(2)S1	1492	1.999979194	-8.813844616 Hartree
3	CR(3)S1	1493	1.999981712	-6.209254926 Hartree
4	CR(4)S1	1494	1.999981712	-6.209254926 Hartree
5	CR(5)S1	1495	1.999981803	-6.211130427 Hartree
6	CR(1)Cl2	1496	1.999999992	-101.475460898 Hartree
7	CR(2)Cl2	1497	1.999994485	-9.618827607 Hartree
8	CR(3)Cl2	1498	1.999996186	-7.258967340 Hartree
9	CR(4)Cl2	1499	1.999992555	-7.271837037 Hartree
10	CR(5)Cl2	1500	1.999997135	-7.259054340 Hartree
11	CR(1)Cl3	1501	1.999999992	-101.475460899 Hartree
12	CR(2)Cl3	1502	1.999994485	-9.618827606 Hartree
13	CR(3)Cl3	1503	1.999992555	-7.271837037 Hartree
14	CR(4)Cl3	1504	1.999996186	-7.258967340 Hartree
15	CR(5)Cl3	1505	1.999997135	-7.259054340 Hartree
16	CR(1)Cl4	1506	1.999999993	-101.455701709 Hartree
17	CR(2)Cl4	1507	1.999994773	-9.647178434 Hartree
18	CR(3)Cl4	1508	1.999996416	-7.263264125 Hartree
19	CR(4)Cl4	1509	1.999996416	-7.263264125 Hartree
20	CR(5)Cl4	1510	1.999993430	-7.276082101 Hartree
21	CR(1)Cl5	1511	1.999999992	-101.475460898 Hartree
22	CR(2)Cl5	1512	1.999994485	-9.618827607 Hartree
23	CR(3)Cl5	1513	1.999996186	-7.258967340 Hartree
24	CR(4)Cl5	1514	1.999992555	-7.271837037 Hartree
25	CR(5)Cl5	1515	1.999997135	-7.259054340 Hartree
26	CR(1)F6	1516	1.999999075	-24.765628763 Hartree
27	CR(1)Cl7	1517	1.999999992	-101.475460899 Hartree
28	CR(2)Cl7	1518	1.999994485	-9.618827606 Hartree
29	CR(3)Cl7	1519	1.999992555	-7.271837037 Hartree
30	CR(4)Cl7	1520	1.999996186	-7.258967340 Hartree
31	CR(5)Cl7	1521	1.999997135	-7.259054340 Hartree
32	LP(1)Cl2	1522	1.986560279	-0.783929088 Hartree
33	LP(2)Cl2	1523	1.982894395	-0.358172772 Hartree
34	LP(3)Cl2	1524	1.975096556	-0.357591531 Hartree
35	LP(1)Cl3	1525	1.986560279	-0.783929088 Hartree
36	LP(2)Cl3	1526	1.982894395	-0.358172772 Hartree
37	LP(3)Cl3	1527	1.975096556	-0.357591531 Hartree
38	LP(1)Cl4	1528	1.980034922	-0.788798843 Hartree
39	LP(2)Cl4	1529	1.978834770	-0.361563888 Hartree
40	LP(3)Cl4	1530	1.978834770	-0.361563888 Hartree
41	LP(1)Cl5	1531	1.986560279	-0.783929088 Hartree
42	LP(2)Cl5	1532	1.982894395	-0.358172772 Hartree
43	LP(3)Cl5	1533	1.975096556	-0.357591531 Hartree
44	LP(4)Cl5	1534	1.165271535	-0.357051655 Hartree
45	LP(1)F6	1535	1.980545487	-1.024953173 Hartree
46	LP(2)F6	1536	1.965271392	-0.468317430 Hartree
47	LP(3)F6	1537	1.965271392	-0.468317430 Hartree
48	LP(1)Cl7	1538	1.986560279	-0.783929088 Hartree
49	LP(2)Cl7	1539	1.982894395	-0.358172772 Hartree
50	LP(3)Cl7	1540	1.975096556	-0.357591531 Hartree
51	BD(1)S1-Cl2	1541, 1542	1.937081159	-0.618246302 Hartree
52	BD(1)S1-Cl3	1543, 1544	1.794722022	-0.520327422 Hartree
53	BD(1)S1-Cl4	1545, 1546	1.784990607	-0.526814436 Hartree
54	BD(1)S1-F6	1547, 1548	1.888512253	-0.782774423 Hartree
55	BD(1)S1-Cl7	1549, 1550	1.794722022	-0.520327422 Hartree
56	BD*(1)S1-Cl2		0.410341830	-0.171318594 Hartree
57	BD*(1)S1-Cl3		0.352043485	-0.052894650 Hartree
58	BD*(1)S1-Cl4		0.349555045	-0.050284129 Hartree
59	BD*(1)S1-F6		0.334755975	0.113136287 Hartree
60	BD*(1)S1-Cl7		0.352043485	-0.052894650 Hartree
61	RY(1)S1	1551	0.080517154	0.642456589 Hartree
62	RY(2)S1	1552	0.016781201	0.454780351 Hartree
63	RY(3)S1	1553	0.013584913	0.592533595 Hartree
64	RY(4)S1	1554	0.013583494	0.592284371 Hartree
65	RY(5)S1	1555	0.009897537	0.510973356 Hartree
66	RY(6)S1	1556	0.009827779	0.511301924 Hartree
67	RY(7)S1	1557	0.009570178	0.561229097 Hartree
68	RY(8)S1	1558	0.000611403	1.013846075 Hartree
69	RY(9)S1	1559	0.000027300	3.394919178 Hartree
70	RY(1)Cl2	1560	0.006750775	0.587485217 Hartree
71	RY(2)Cl2	1561	0.001069028	0.525845978 Hartree
72	RY(3)Cl2	1562	0.000867288	0.517566154 Hartree
73	RY(4)Cl2	1563	0.000511145	0.873800454 Hartree
74	RY(5)Cl2	1564	0.000274542	0.826934884 Hartree
75	RY(6)Cl2	1565	0.000152170	0.874846560 Hartree
76	RY(7)Cl2	1566	0.000066096	0.809330232 Hartree
77	RY(8)Cl2	1567	0.000052709	0.641062455 Hartree
78	RY(9)Cl2	1568	0.000031527	0.831247519 Hartree
79	RY(10)Cl2	1569	0.000000323	4.148961356 Hartree
80	RY(1)Cl3	1570	0.006750775	0.587485217 Hartree
81	RY(2)Cl3	1571	0.001069028	0.525845978 Hartree
82	RY(3)Cl3	1572	0.000867288	0.517566154 Hartree
83	RY(4)Cl3	1573	0.000511145	0.873800454 Hartree
84	RY(5)Cl3	1574	0.000274542	0.826934884 Hartree
85	RY(6)Cl3	1575	0.000152170	0.874846560 Hartree
86	RY(7)Cl3	1576	0.000066096	0.809330232 Hartree
87	RY(8)Cl3	1577	0.000052709	0.641062455 Hartree
88	RY(9)Cl3	1578	0.000031527	0.831247519 Hartree
89	RY(10)Cl3	1579	0.000000323	4.148961356 Hartree
90	RY(1)Cl4	1580	0.005230547	0.654065708 Hartree
91	RY(2)Cl4	1581	0.000957470	0.543123628 Hartree
92	RY(3)Cl4	1582	0.000957470	0.543123628 Hartree
93	RY(4)Cl4	1583	0.000227666	0.799801301 Hartree
94	RY(5)Cl4	1584	0.000227666	0.799801301 Hartree
95	RY(6)Cl4	1585	0.000159055	0.840482245 Hartree
96	RY(7)Cl4	1586	0.000127692	1.004611253 Hartree
97	RY(8)Cl4	1587	0.000037874	0.533969126 Hartree
98	RY(9)Cl4	1588	0.000030972	0.828435747 Hartree
99	RY(10)Cl4	1589	0.000000697	4.075051822 Hartree
100	RY(1)Cl5	1590	0.005285956	0.593313018 Hartree
101	RY(2)Cl5	1591	0.001069028	0.525845978 Hartree
102	RY(3)Cl5	1592	0.000853059	0.512480122 Hartree
103	RY(4)Cl5	1593	0.000508793	0.876252157 Hartree
104	RY(5)Cl5	1594	0.000274542	0.826934884 Hartree
105	RY(6)Cl5	1595	0.000152025	0.874524005 Hartree
106	RY(7)Cl5	1596	0.000065546	0.807071954 Hartree
107	RY(8)Cl5	1597	0.000052697	0.644600835 Hartree
108	RY(9)Cl5	1598	0.000031527	0.831247519 Hartree
109	RY(10)Cl5	1599	0.000000323	4.148971824 Hartree
110	RY(1)F6	1600	0.007382549	2.138556755 Hartree
111	RY(2)F6	1601	0.000651406	1.271101405 Hartree
112	RY(3)F6	1602	0.000651406	1.271101405 Hartree
113	RY(4)F6	1603	0.000143325	3.237948472 Hartree
114	RY(5)F6	1604	0.000098845	1.838600645 Hartree
115	RY(6)F6	1605	0.000098845	1.838600645 Hartree
116	RY(7)F6	1606	0.000083796	1.816442434 Hartree
117	RY(8)F6	1607	0.000024887	1.775559633 Hartree
118	RY(9)F6	1608	0.000019015	3.080368190 Hartree
119	RY(10)F6	1609	0.000004650	1.340705766 Hartree
120	RY(1)Cl7	1610	0.006750775	0.587485217 Hartree
121	RY(2)Cl7	1611	0.001069028	0.525845978 Hartree
122	RY(3)Cl7	1612	0.000867288	0.517566154 Hartree
123	RY(4)Cl7	1613	0.000511145	0.873800454 Hartree
124	RY(5)Cl7	1614	0.000274542	0.826934884 Hartree
125	RY(6)Cl7	1615	0.000152170	0.874846560 Hartree
126	RY(7)Cl7	1616	0.000066096	0.809330232 Hartree
127	RY(8)Cl7	1617	0.000052709	0.641062455 Hartree
128	RY(9)Cl7	1618	0.000031527	0.831247519 Hartree
129	RY(10)Cl7	1619	0.000000323	4.148961356 Hartree

Quote