WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	Cl3F3S
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-2078.12988688 Hartree
Dipole Moment	0.2825 Debye
Server	batch (413497)
CPU time	181.2 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	S	1.015171
2	Cl	-0.043184
3	F	-0.298514
4	F	-0.297274
5	Cl	-0.043184
6	F	-0.297274
7	Cl	-0.035742

Molecular Orbitals

Display Range		- / 121
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-101.58795 Hartree
2	A1	2	-101.58504 Hartree
3	B2	2	-101.58504 Hartree
4	A1	2	-89.26518 Hartree
5	A1	2	-24.76417 Hartree
6	B1	2	-24.76417 Hartree
7	A1	2	-24.76399 Hartree
8	A1	2	-9.50627 Hartree
9	B2	2	-9.50371 Hartree
10	A1	2	-9.50370 Hartree
11	A1	2	-8.27886 Hartree
12	A1	2	-7.27173 Hartree
13	A1	2	-7.26914 Hartree
14	B2	2	-7.26912 Hartree
15	B1	2	-7.25924 Hartree
16	B2	2	-7.25923 Hartree
17	B1	2	-7.25666 Hartree
18	A2	2	-7.25666 Hartree
19	B2	2	-7.25663 Hartree
20	A1	2	-7.25663 Hartree
21	B1	2	-6.24540 Hartree
22	A1	2	-6.24371 Hartree
23	B2	2	-6.24187 Hartree
24	A1	2	-1.31985 Hartree
25	B1	2	-1.26338 Hartree
26	A1	2	-1.23654 Hartree
27	A1	2	-0.93830 Hartree
28	B2	2	-0.88165 Hartree
29	A1	2	-0.85161 Hartree
30	A1	2	-0.77032 Hartree
31	B1	2	-0.63762 Hartree
32	A1	2	-0.61655 Hartree
33	B2	2	-0.59363 Hartree
34	B1	2	-0.52328 Hartree
35	A2	2	-0.50257 Hartree
36	A1	2	-0.49048 Hartree
37	B2	2	-0.48236 Hartree
38	A1	2	-0.45049 Hartree
39	B1	2	-0.44206 Hartree
40	B2	2	-0.42923 Hartree
41	A1	2	-0.40343 Hartree
42	B2	2	-0.37768 Hartree
43	B1	2	-0.36533 Hartree
44	A1	2	-0.35551 Hartree
45	B1	2	-0.35029 Hartree
46	A2	2	-0.34739 Hartree
47	B2	2	-0.33000 Hartree
48	A1	0	-0.19823 Hartree
49	B2	0	-0.09812 Hartree
50	A1	0	-0.02430 Hartree
51	B1	0	0.03924 Hartree
52	A1	0	0.28451 Hartree
53	B2	0	0.31287 Hartree
54	B1	0	0.32019 Hartree
55	A1	0	0.32120 Hartree
56	A1	0	0.35680 Hartree
57	B2	0	0.36924 Hartree
58	A1	0	0.39828 Hartree
59	A2	0	0.41054 Hartree
60	B1	0	0.42100 Hartree
61	B2	0	0.42706 Hartree
62	A1	0	0.44954 Hartree
63	B1	0	0.45393 Hartree
64	B2	0	0.49760 Hartree
65	B1	0	0.51447 Hartree
66	A2	0	0.51494 Hartree
67	A1	0	0.52721 Hartree
68	B2	0	0.52730 Hartree
69	A1	0	0.60064 Hartree
70	A1	0	0.63066 Hartree
71	B2	0	0.66459 Hartree
72	A1	0	0.76544 Hartree
73	B1	0	0.81756 Hartree
74	B2	0	0.82289 Hartree
75	A2	0	0.83129 Hartree
76	A2	0	0.83219 Hartree
77	B1	0	0.83386 Hartree
78	A1	0	0.84098 Hartree
79	A2	0	0.84950 Hartree
80	A1	0	0.85753 Hartree
81	B2	0	0.86851 Hartree
82	A1	0	0.90406 Hartree
83	B2	0	0.90866 Hartree
84	B1	0	0.91353 Hartree
85	A1	0	1.07967 Hartree
86	B1	0	1.10462 Hartree
87	A1	0	1.13428 Hartree
88	B2	0	1.13980 Hartree
89	A1	0	1.18641 Hartree
90	A1	0	1.21513 Hartree
91	B2	0	1.24299 Hartree
92	B1	0	1.24828 Hartree
93	A2	0	1.27165 Hartree
94	B1	0	1.37951 Hartree
95	A1	0	1.40198 Hartree
96	B2	0	1.49579 Hartree
97	A1	0	1.70601 Hartree
98	A2	0	1.74532 Hartree
99	B1	0	1.76879 Hartree
100	B2	0	1.77777 Hartree
101	A1	0	1.79057 Hartree
102	B2	0	1.79759 Hartree
103	A2	0	1.80366 Hartree
104	A1	0	1.86559 Hartree
105	A1	0	1.93868 Hartree
106	B1	0	1.96459 Hartree
107	A2	0	1.98396 Hartree
108	B1	0	1.99323 Hartree
109	B2	0	2.05258 Hartree
110	B1	0	2.07979 Hartree
111	A1	0	2.16226 Hartree
112	B1	0	2.44310 Hartree
113	A1	0	2.61215 Hartree
114	A1	0	2.84379 Hartree
115	A1	0	3.92942 Hartree
116	A1	0	4.03728 Hartree
117	A1	0	4.16519 Hartree
118	B2	0	4.22368 Hartree
119	A1	0	4.24981 Hartree
120	B1	0	5.09592 Hartree
121	A1	0	5.27474 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	S	1.79413
2	Cl	-0.12941
3	F	-0.46464
4	F	-0.46731
5	Cl	-0.12941
6	F	-0.46731
7	Cl	-0.13605

Natural Atomic Orbitals

Display Range		- / 121
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1s)	1.999999800	-88.748224477 Hartree
2	S1 Cor(2s)	1.999984298	-8.795446702 Hartree
3	S1 Val(3s)	1.373252713	-0.718420161 Hartree
4	S1 Ryd(4s)	0.004394810	0.831973286 Hartree
5	S1 Ryd(5s)	0.000062846	3.853587767 Hartree
6	S1 Cor(2p)	1.999985114	-6.245296727 Hartree
7	S1 Val(3p)	0.661946846	-0.251798458 Hartree
8	S1 Ryd(4p)	0.020440356	0.413089515 Hartree
9	S1 Cor(2p)	1.999985127	-6.241772886 Hartree
10	S1 Val(3p)	1.101390621	-0.404224392 Hartree
11	S1 Ryd(4p)	0.009565870	0.512334890 Hartree
12	S1 Cor(2p)	1.999984082	-6.243635143 Hartree
13	S1 Val(3p)	0.872630858	-0.326414396 Hartree
14	S1 Ryd(4p)	0.015342897	0.452593533 Hartree
15	S1 Ryd(3d)	0.018751343	0.620849491 Hartree
16	S1 Ryd(3d)	0.020979911	0.653724246 Hartree
17	S1 Ryd(3d)	0.015613791	0.592464567 Hartree
18	S1 Ryd(3d)	0.047228072	0.872019385 Hartree
19	S1 Ryd(3d)	0.044330106	0.856491177 Hartree
20	Cl2 Cor(1s)	1.999999993	-101.499992030 Hartree
21	Cl2 Cor(2s)	1.999994618	-9.588477633 Hartree
22	Cl2 Val(3s)	1.934171182	-0.801797526 Hartree
23	Cl2 Ryd(4s)	0.002020015	0.611945260 Hartree
24	Cl2 Ryd(5s)	0.000018146	4.210792851 Hartree
25	Cl2 Cor(2p)	1.999997539	-7.256632922 Hartree
26	Cl2 Val(3p)	1.971257938	-0.356257441 Hartree
27	Cl2 Ryd(4p)	0.000731069	0.484704155 Hartree
28	Cl2 Cor(2p)	1.999990182	-7.269085752 Hartree
29	Cl2 Val(3p)	1.234367924	-0.342932868 Hartree
30	Cl2 Ryd(4p)	0.001819511	0.522071662 Hartree
31	Cl2 Cor(2p)	1.999997083	-7.256630058 Hartree
32	Cl2 Val(3p)	1.975051669	-0.357149540 Hartree
33	Cl2 Ryd(4p)	0.000869666	0.488040740 Hartree
34	Cl2 Ryd(3d)	0.001389365	0.911567185 Hartree
35	Cl2 Ryd(3d)	0.000037174	0.832255910 Hartree
36	Cl2 Ryd(3d)	0.001371471	0.898414800 Hartree
37	Cl2 Ryd(3d)	0.004645587	0.990551077 Hartree
38	Cl2 Ryd(3d)	0.001677239	0.894567309 Hartree
39	F3 Cor(1s)	1.999999010	-24.763956909 Hartree
40	F3 Val(2s)	1.914151976	-1.138253800 Hartree
41	F3 Ryd(3s)	0.003429685	1.971882807 Hartree
42	F3 Ryd(4s)	0.000208525	3.733407320 Hartree
43	F3 Val(2p)	1.956033215	-0.464167118 Hartree
44	F3 Ryd(3p)	0.000586653	1.340875320 Hartree
45	F3 Val(2p)	1.966381357	-0.466696226 Hartree
46	F3 Ryd(3p)	0.000449035	1.312346820 Hartree
47	F3 Val(2p)	1.614058554	-0.488153931 Hartree
48	F3 Ryd(3p)	0.000472725	2.080376102 Hartree
49	F3 Ryd(3d)	0.000053014	1.777199485 Hartree
50	F3 Ryd(3d)	0.002449437	1.849599510 Hartree
51	F3 Ryd(3d)	0.002499073	1.851985806 Hartree
52	F3 Ryd(3d)	0.000086100	1.820448011 Hartree
53	F3 Ryd(3d)	0.003779205	2.241240006 Hartree
54	F4 Cor(1s)	1.999999046	-24.764140039 Hartree
55	F4 Val(2s)	1.914691558	-1.139305565 Hartree
56	F4 Ryd(3s)	0.002959678	1.934261742 Hartree
57	F4 Ryd(4s)	0.000151165	3.868512714 Hartree
58	F4 Val(2p)	1.620263181	-0.488772093 Hartree
59	F4 Ryd(3p)	0.000472964	1.945949350 Hartree
60	F4 Val(2p)	1.962299776	-0.466843769 Hartree
61	F4 Ryd(3p)	0.000390014	1.311651252 Hartree
62	F4 Val(2p)	1.957257655	-0.465597871 Hartree
63	F4 Ryd(3p)	0.000457563	1.326928503 Hartree
64	F4 Ryd(3d)	0.002380150	1.847646572 Hartree
65	F4 Ryd(3d)	0.002367792	1.845704258 Hartree
66	F4 Ryd(3d)	0.000039264	1.775955379 Hartree
67	F4 Ryd(3d)	0.002627771	2.141286344 Hartree
68	F4 Ryd(3d)	0.000956750	1.921560060 Hartree
69	Cl5 Cor(1s)	1.999999993	-101.499992030 Hartree
70	Cl5 Cor(2s)	1.999994618	-9.588477632 Hartree
71	Cl5 Val(3s)	1.934171182	-0.801797526 Hartree
72	Cl5 Ryd(4s)	0.002020015	0.611945260 Hartree
73	Cl5 Ryd(5s)	0.000018146	4.210792850 Hartree
74	Cl5 Cor(2p)	1.999997539	-7.256632922 Hartree
75	Cl5 Val(3p)	1.971257938	-0.356257441 Hartree
76	Cl5 Ryd(4p)	0.000731069	0.484704155 Hartree
77	Cl5 Cor(2p)	1.999990182	-7.269085752 Hartree
78	Cl5 Val(3p)	1.234367924	-0.342932868 Hartree
79	Cl5 Ryd(4p)	0.001819511	0.522071662 Hartree
80	Cl5 Cor(2p)	1.999997083	-7.256630058 Hartree
81	Cl5 Val(3p)	1.975051669	-0.357149540 Hartree
82	Cl5 Ryd(4p)	0.000869666	0.488040740 Hartree
83	Cl5 Ryd(3d)	0.001389365	0.911567185 Hartree
84	Cl5 Ryd(3d)	0.000037174	0.832255910 Hartree
85	Cl5 Ryd(3d)	0.001371471	0.898414800 Hartree
86	Cl5 Ryd(3d)	0.004645587	0.990551077 Hartree
87	Cl5 Ryd(3d)	0.001677239	0.894567309 Hartree
88	F6 Cor(1s)	1.999999046	-24.764140039 Hartree
89	F6 Val(2s)	1.914691558	-1.139305565 Hartree
90	F6 Ryd(3s)	0.002959678	1.934261742 Hartree
91	F6 Ryd(4s)	0.000151165	3.868512714 Hartree
92	F6 Val(2p)	1.620263181	-0.488772093 Hartree
93	F6 Ryd(3p)	0.000472964	1.945949350 Hartree
94	F6 Val(2p)	1.962299776	-0.466843769 Hartree
95	F6 Ryd(3p)	0.000390014	1.311651252 Hartree
96	F6 Val(2p)	1.957257655	-0.465597871 Hartree
97	F6 Ryd(3p)	0.000457563	1.326928503 Hartree
98	F6 Ryd(3d)	0.002380150	1.847646572 Hartree
99	F6 Ryd(3d)	0.002367792	1.845704258 Hartree
100	F6 Ryd(3d)	0.000039264	1.775955379 Hartree
101	F6 Ryd(3d)	0.002627771	2.141286344 Hartree
102	F6 Ryd(3d)	0.000956750	1.921560060 Hartree
103	Cl7 Cor(1s)	1.999999993	-101.471393829 Hartree
104	Cl7 Cor(2s)	1.999994982	-9.622533829 Hartree
105	Cl7 Val(3s)	1.937497889	-0.804735535 Hartree
106	Cl7 Ryd(4s)	0.001870244	0.636575351 Hartree
107	Cl7 Ryd(5s)	0.000017334	4.199963582 Hartree
108	Cl7 Cor(2p)	1.999997552	-7.259218467 Hartree
109	Cl7 Val(3p)	1.970941463	-0.358026489 Hartree
110	Cl7 Ryd(4p)	0.000592152	0.481898131 Hartree
111	Cl7 Cor(2p)	1.999996184	-7.259195552 Hartree
112	Cl7 Val(3p)	1.980206319	-0.359860243 Hartree
113	Cl7 Ryd(4p)	0.000714673	0.487669076 Hartree
114	Cl7 Cor(2p)	1.999991343	-7.271718035 Hartree
115	Cl7 Val(3p)	1.233943674	-0.344841844 Hartree
116	Cl7 Ryd(4p)	0.001787061	0.527239877 Hartree
117	Cl7 Ryd(3d)	0.000032546	0.830562300 Hartree
118	Cl7 Ryd(3d)	0.001298858	0.910160799 Hartree
119	Cl7 Ryd(3d)	0.001216241	0.890995744 Hartree
120	Cl7 Ryd(3d)	0.000148267	0.839779636 Hartree
121	Cl7 Ryd(3d)	0.005802811	1.002283089 Hartree

Natural Hybrid Orbitals

Display Range		- / 121
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)S1 s(100.00%)	1.999999800	-88.748224477 Hartree
2	CR(2)S1 s(100.00%)	1.999984298	-8.795446702 Hartree
3	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999985114	-6.245296727 Hartree
4	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999985127	-6.241772886 Hartree
5	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999984082	-6.243635143 Hartree
6	CR(1)Cl2 s(100.00%)	1.999999993	-101.499992030 Hartree
7	CR(2)Cl2 s(100.00%)	1.999994618	-9.588477633 Hartree
8	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999997539	-7.256632922 Hartree
9	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999990182	-7.269085752 Hartree
10	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999997083	-7.256630058 Hartree
11	CR(1)F3 s(100.00%)	1.999999010	-24.763956909 Hartree
12	CR(1)F4 s(100.00%)	1.999999046	-24.764140039 Hartree
13	CR(1)Cl5 s(100.00%)	1.999999993	-101.499992030 Hartree
14	CR(2)Cl5 s(100.00%)	1.999994618	-9.588477632 Hartree
15	CR(3)Cl5 s(0.00%)p1.00(100.00%)	1.999997539	-7.256632922 Hartree
16	CR(4)Cl5 s(0.00%)p1.00(100.00%)	1.999990182	-7.269085752 Hartree
17	CR(5)Cl5 s(0.00%)p1.00(100.00%)	1.999997083	-7.256630058 Hartree
18	CR(1)F6 s(100.00%)	1.999999046	-24.764140039 Hartree
19	CR(1)Cl7 s(100.00%)	1.999999993	-101.471393829 Hartree
20	CR(2)Cl7 s(100.00%)	1.999994982	-9.622533829 Hartree
21	CR(3)Cl7 s(0.00%)p1.00(100.00%)	1.999997552	-7.259218467 Hartree
22	CR(4)Cl7 s(0.00%)p1.00(100.00%)	1.999996184	-7.259195552 Hartree
23	CR(5)Cl7 s(0.00%)p1.00(100.00%)	1.999991343	-7.271718035 Hartree
24	LP(1)Cl2 s(92.69%)p0.08(7.31%)d0.00(0.00%)	1.989825585	-0.774932805 Hartree
25	LP(2)Cl2 s(0.45%)p99.99(99.51%)d0.08(0.04%)	1.976790096	-0.359286281 Hartree
26	LP(3)Cl2 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.972066109	-0.356493063 Hartree
27	LP(1)F3 s(84.03%)p0.19(15.97%)d0.00(0.00%)	1.984200556	-1.016679167 Hartree
28	LP(2)F3 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.968779077	-0.468364605 Hartree
29	LP(3)F3 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.958320593	-0.465751116 Hartree
30	LP(1)F4 s(84.42%)p0.18(15.58%)d0.00(0.00%)	1.979333400	-1.020572323 Hartree
31	LP(2)F4 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.964578746	-0.468444456 Hartree
32	LP(3)F4 s(0.29%)p99.99(99.60%)d0.40(0.11%)	1.959469850	-0.468989644 Hartree
33	LP(1)Cl5 s(92.69%)p0.08(7.31%)d0.00(0.00%)	1.989825585	-0.774932805 Hartree
34	LP(2)Cl5 s(0.45%)p99.99(99.51%)d0.08(0.04%)	1.976790096	-0.359286281 Hartree
35	LP(3)Cl5 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.972066109	-0.356493063 Hartree
36	LP(1)F6 s(84.42%)p0.18(15.58%)d0.00(0.00%)	1.979333400	-1.020572323 Hartree
37	LP(2)F6 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.964578746	-0.468444456 Hartree
38	LP(3)F6 s(0.29%)p99.99(99.60%)d0.40(0.11%)	1.959469850	-0.468989644 Hartree
39	LP(1)Cl7 s(93.99%)p0.06(6.01%)d0.00(0.00%)	1.985611123	-0.782829722 Hartree
40	LP(2)Cl7 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.981073499	-0.360053197 Hartree
41	LP(3)Cl7 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.971671181	-0.358239303 Hartree
42	LP(4)Cl7 s(5.99%)p15.63(93.55%)d0.08(0.46%)	1.192100346	-0.361826106 Hartree
43	BD(1)S1(Cl2) 1s(24.27%)p2.16(52.36%)d0.96(23.37%)	0.954537630	-0.209550053 Hartree
44	BD(1)Cl2(S1) 2s(6.88%)p13.44(92.54%)d0.08(0.58%)	1.184475380	-0.359737140 Hartree
45	BD(1)S1(F3) 1s(9.30%)p9.42(87.63%)d0.33(3.07%)	0.800343211	-0.283341516 Hartree
46	BD(1)F3(S1) 3s(15.95%)p5.25(83.81%)d0.02(0.24%)	1.547605275	-0.611198056 Hartree
47	BD(1)S1(F4) 1s(22.19%)p2.33(51.72%)d1.18(26.10%)	0.643368137	-0.043444930 Hartree
48	BD(1)F4(S1) 4s(15.27%)p5.53(84.50%)d0.02(0.23%)	1.558993128	-0.607162320 Hartree
49	BD(1)S1(Cl5) 1s(24.27%)p2.16(52.36%)d0.96(23.37%)	0.954537630	-0.209550053 Hartree
50	BD(1)Cl5(S1) 5s(6.88%)p13.44(92.54%)d0.08(0.58%)	1.184475380	-0.359737140 Hartree
51	BD(1)S1(F6) 1s(22.19%)p2.33(51.72%)d1.18(26.10%)	0.643368137	-0.043444930 Hartree
52	BD(1)F6(S1) 6s(15.27%)p5.53(84.50%)d0.02(0.23%)	1.558993128	-0.607162320 Hartree
53	RY(1)S1 s(0.38%)p16.60(6.33%)d99.99(93.29%)	0.105185383	0.766448776 Hartree
54	RY(2)S1 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.022093950	0.411787498 Hartree
55	RY(3)S1 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.020992240	0.653234409 Hartree
56	RY(4)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.018751343	0.620849491 Hartree
57	RY(5)S1 s(5.12%)p18.07(92.60%)d0.45(2.28%)	0.015930861	0.462113318 Hartree
58	RY(6)S1 s(0.00%)p1.00(1.39%)d71.13(98.61%)	0.015702272	0.581480652 Hartree
59	RY(7)S1 s(0.00%)p1.00(98.61%)d0.01(1.39%)	0.009619027	0.523318576 Hartree
60	RY(8)S1 s(92.53%)p0.06(5.21%)d0.02(2.26%)	0.001482218	0.898964746 Hartree
61	RY(9)S1 s(99.76%)p0.00(0.08%)d0.00(0.16%)	0.000018999	3.829404466 Hartree
62	RY(1)Cl2 s(58.32%)p0.56(32.39%)d0.16(9.29%)	0.003421692	0.611495591 Hartree
63	RY(2)Cl2 s(0.00%)p1.00(48.46%)d1.06(51.54%)	0.000996747	0.793256433 Hartree
64	RY(3)Cl2 s(0.55%)p94.38(52.18%)d85.49(47.27%)	0.000713329	0.774415599 Hartree
65	RY(4)Cl2 s(1.90%)p21.34(40.57%)d30.26(57.53%)	0.000517683	0.650851089 Hartree
66	RY(5)Cl2 s(0.00%)p1.00(51.19%)d0.95(48.81%)	0.000320649	0.604778065 Hartree
67	RY(6)Cl2 s(6.33%)p0.87(5.51%)d13.93(88.16%)	0.000154861	0.853734379 Hartree
68	RY(7)Cl2 s(33.51%)p1.60(53.53%)d0.39(12.97%)	0.000090280	0.483622941 Hartree
69	RY(8)Cl2 s(0.00%)p1.00(0.39%)d99.99(99.61%)	0.000032041	0.830728373 Hartree
70	RY(9)Cl2 s(2.86%)p5.07(14.53%)d28.85(82.61%)	0.000022897	1.122345803 Hartree
71	RY(10)Cl2 s(96.50%)p0.02(1.94%)d0.02(1.56%)	0.000000608	4.111994589 Hartree
72	RY(1)F3 s(88.68%)p0.12(10.43%)d0.01(0.89%)	0.004022008	2.451268617 Hartree
73	RY(2)F3 s(0.00%)p1.00(80.39%)d0.24(19.61%)	0.000705975	1.517192739 Hartree
74	RY(3)F3 s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.000433144	1.318572304 Hartree
75	RY(4)F3 s(75.51%)p0.15(11.67%)d0.17(12.82%)	0.000266785	2.926751807 Hartree
76	RY(5)F3 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000117243	1.847428702 Hartree
77	RY(6)F3 s(7.21%)p0.19(1.37%)d12.68(91.42%)	0.000070121	2.107236431 Hartree
78	RY(7)F3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000053014	1.777199485 Hartree
79	RY(8)F3 s(0.00%)p1.00(19.73%)d4.07(80.27%)	0.000042737	1.674866089 Hartree
80	RY(9)F3 s(6.18%)p0.60(3.72%)d14.58(90.10%)	0.000015379	2.118941401 Hartree
81	RY(10)F3 s(22.44%)p3.25(73.03%)d0.20(4.53%)	0.000006645	2.244625482 Hartree
82	RY(1)F4 s(86.21%)p0.15(12.76%)d0.01(1.04%)	0.003554934	2.334962094 Hartree
83	RY(2)F4 s(1.81%)p45.52(82.57%)d8.61(15.62%)	0.000505339	1.504321859 Hartree
84	RY(3)F4 s(0.00%)p1.00(98.84%)d0.01(1.16%)	0.000389045	1.316827690 Hartree
85	RY(4)F4 s(73.76%)p0.14(10.22%)d0.22(16.02%)	0.000191402	3.039146461 Hartree
86	RY(5)F4 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000107455	1.847658172 Hartree
87	RY(6)F4 s(0.75%)p4.34(3.27%)d99.99(95.97%)	0.000096644	1.819071491 Hartree
88	RY(7)F4 s(2.40%)p5.37(12.90%)d35.25(84.69%)	0.000037826	1.877505000 Hartree
89	RY(8)F4 s(0.00%)p1.00(1.16%)d85.43(98.84%)	0.000033958	1.772368029 Hartree
90	RY(9)F4 s(10.53%)p4.14(43.55%)d4.36(45.93%)	0.000015382	1.425631155 Hartree
91	RY(10)F4 s(24.56%)p1.43(35.05%)d1.64(40.39%)	0.000008168	2.986613669 Hartree
92	RY(1)Cl5 s(58.32%)p0.56(32.39%)d0.16(9.29%)	0.003421692	0.611495591 Hartree
93	RY(2)Cl5 s(0.00%)p1.00(48.46%)d1.06(51.54%)	0.000996747	0.793256433 Hartree
94	RY(3)Cl5 s(0.55%)p94.38(52.18%)d85.49(47.27%)	0.000713329	0.774415599 Hartree
95	RY(4)Cl5 s(1.90%)p21.34(40.57%)d30.26(57.53%)	0.000517683	0.650851089 Hartree
96	RY(5)Cl5 s(0.00%)p1.00(51.19%)d0.95(48.81%)	0.000320649	0.604778065 Hartree
97	RY(6)Cl5 s(6.33%)p0.87(5.51%)d13.93(88.16%)	0.000154861	0.853734379 Hartree
98	RY(7)Cl5 s(33.51%)p1.60(53.53%)d0.39(12.97%)	0.000090280	0.483622940 Hartree
99	RY(8)Cl5 s(0.00%)p1.00(0.39%)d99.99(99.61%)	0.000032041	0.830728373 Hartree
100	RY(9)Cl5 s(2.86%)p5.07(14.53%)d28.85(82.61%)	0.000022897	1.122345800 Hartree
101	RY(10)Cl5 s(96.50%)p0.02(1.94%)d0.02(1.56%)	0.000000608	4.111994593 Hartree
102	RY(1)F6 s(86.21%)p0.15(12.76%)d0.01(1.04%)	0.003554934	2.334962094 Hartree
103	RY(2)F6 s(1.81%)p45.52(82.57%)d8.61(15.62%)	0.000505339	1.504321859 Hartree
104	RY(3)F6 s(0.00%)p1.00(98.84%)d0.01(1.16%)	0.000389045	1.316827690 Hartree
105	RY(4)F6 s(73.76%)p0.14(10.22%)d0.22(16.02%)	0.000191402	3.039146461 Hartree
106	RY(5)F6 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000107455	1.847658172 Hartree
107	RY(6)F6 s(0.75%)p4.34(3.27%)d99.99(95.97%)	0.000096644	1.819071491 Hartree
108	RY(7)F6 s(2.40%)p5.37(12.90%)d35.25(84.69%)	0.000037826	1.877505000 Hartree
109	RY(8)F6 s(0.00%)p1.00(1.16%)d85.43(98.84%)	0.000033958	1.772368029 Hartree
110	RY(9)F6 s(10.53%)p4.14(43.55%)d4.36(45.93%)	0.000015382	1.425631156 Hartree
111	RY(10)F6 s(24.56%)p1.43(35.05%)d1.64(40.39%)	0.000008168	2.986613668 Hartree
112	RY(1)Cl7 s(57.79%)p0.63(36.48%)d0.10(5.74%)	0.003041145	0.652949142 Hartree
113	RY(2)Cl7 s(0.00%)p1.00(45.86%)d1.18(54.14%)	0.000871825	0.799788733 Hartree
114	RY(3)Cl7 s(0.00%)p1.00(48.03%)d1.08(51.97%)	0.000851675	0.622851458 Hartree
115	RY(4)Cl7 s(0.00%)p1.00(54.18%)d0.85(45.82%)	0.000289467	0.592483012 Hartree
116	RY(5)Cl7 s(0.00%)p1.00(52.00%)d0.92(48.00%)	0.000212059	0.756006316 Hartree
117	RY(6)Cl7 s(3.58%)p0.22(0.78%)d26.69(95.63%)	0.000207162	0.931818440 Hartree
118	RY(7)Cl7 s(40.86%)p1.17(47.96%)d0.27(11.18%)	0.000062929	0.555917440 Hartree
119	RY(8)Cl7 s(1.01%)p12.39(12.56%)d85.21(86.42%)	0.000043964	0.987477539 Hartree
120	RY(9)Cl7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000032546	0.830562300 Hartree
121	RY(10)Cl7 s(96.78%)p0.03(2.65%)d0.01(0.57%)	0.000000609	4.072757423 Hartree

Natural Bond Orbitals

Display Range		- / 121
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)S1	1991	1.999999800	-88.748224477 Hartree
2	CR(2)S1	1992	1.999984298	-8.795446702 Hartree
3	CR(3)S1	1993	1.999985114	-6.245296727 Hartree
4	CR(4)S1	1994	1.999985127	-6.241772886 Hartree
5	CR(5)S1	1995	1.999984082	-6.243635143 Hartree
6	CR(1)Cl2	1996	1.999999993	-101.499992030 Hartree
7	CR(2)Cl2	1997	1.999994618	-9.588477633 Hartree
8	CR(3)Cl2	1998	1.999997539	-7.256632922 Hartree
9	CR(4)Cl2	1999	1.999990182	-7.269085752 Hartree
10	CR(5)Cl2	2000	1.999997083	-7.256630058 Hartree
11	CR(1)F3	2001	1.999999010	-24.763956909 Hartree
12	CR(1)F4	2002	1.999999046	-24.764140039 Hartree
13	CR(1)Cl5	2003	1.999999993	-101.499992030 Hartree
14	CR(2)Cl5	2004	1.999994618	-9.588477632 Hartree
15	CR(3)Cl5	2005	1.999997539	-7.256632922 Hartree
16	CR(4)Cl5	2006	1.999990182	-7.269085752 Hartree
17	CR(5)Cl5	2007	1.999997083	-7.256630058 Hartree
18	CR(1)F6	2008	1.999999046	-24.764140039 Hartree
19	CR(1)Cl7	2009	1.999999993	-101.471393829 Hartree
20	CR(2)Cl7	2010	1.999994982	-9.622533829 Hartree
21	CR(3)Cl7	2011	1.999997552	-7.259218467 Hartree
22	CR(4)Cl7	2012	1.999996184	-7.259195552 Hartree
23	CR(5)Cl7	2013	1.999991343	-7.271718035 Hartree
24	LP(1)Cl2	2014	1.989825585	-0.774932805 Hartree
25	LP(2)Cl2	2015	1.976790096	-0.359286281 Hartree
26	LP(3)Cl2	2016	1.972066109	-0.356493063 Hartree
27	LP(1)F3	2017	1.984200556	-1.016679167 Hartree
28	LP(2)F3	2018	1.968779077	-0.468364605 Hartree
29	LP(3)F3	2019	1.958320593	-0.465751116 Hartree
30	LP(1)F4	2020	1.979333400	-1.020572323 Hartree
31	LP(2)F4	2021	1.964578746	-0.468444456 Hartree
32	LP(3)F4	2022	1.959469850	-0.468989644 Hartree
33	LP(1)Cl5	2023	1.989825585	-0.774932805 Hartree
34	LP(2)Cl5	2024	1.976790096	-0.359286281 Hartree
35	LP(3)Cl5	2025	1.972066109	-0.356493063 Hartree
36	LP(1)F6	2026	1.979333400	-1.020572323 Hartree
37	LP(2)F6	2027	1.964578746	-0.468444456 Hartree
38	LP(3)F6	2028	1.959469850	-0.468989644 Hartree
39	LP(1)Cl7	2029	1.985611123	-0.782829722 Hartree
40	LP(2)Cl7	2030	1.981073499	-0.360053197 Hartree
41	LP(3)Cl7	2031	1.971671181	-0.358239303 Hartree
42	LP(4)Cl7	2032	1.192100346	-0.361826106 Hartree
43	BD(1)S1-Cl2	2033, 2034	1.826606444	-0.543778060 Hartree
44	BD(1)S1-F3	2035, 2036	1.964499889	-0.853952316 Hartree
45	BD(1)S1-F4	2037, 2038	1.894269596	-0.791612860 Hartree
46	BD(1)S1-Cl5	2039, 2040	1.826606444	-0.543778060 Hartree
47	BD(1)S1-F6	2041, 2042	1.894269596	-0.791612860 Hartree
48	BD*(1)S1-Cl2		0.312406567	-0.025509132 Hartree
49	BD*(1)S1-F3		0.383448597	-0.040587256 Hartree
50	BD*(1)S1-F4		0.308091669	0.141005611 Hartree
51	BD*(1)S1-Cl5		0.312406567	-0.025509132 Hartree
52	BD*(1)S1-F6		0.308091669	0.141005611 Hartree
53	RY(1)S1	2043	0.105185383	0.766448776 Hartree
54	RY(2)S1	2044	0.022093950	0.411787498 Hartree
55	RY(3)S1	2045	0.020992240	0.653234409 Hartree
56	RY(4)S1	2046	0.018751343	0.620849491 Hartree
57	RY(5)S1	2047	0.015930861	0.462113318 Hartree
58	RY(6)S1	2048	0.015702272	0.581480652 Hartree
59	RY(7)S1	2049	0.009619027	0.523318576 Hartree
60	RY(8)S1	2050	0.001482218	0.898964746 Hartree
61	RY(9)S1	2051	0.000018999	3.829404466 Hartree
62	RY(1)Cl2	2052	0.003421692	0.611495591 Hartree
63	RY(2)Cl2	2053	0.000996747	0.793256433 Hartree
64	RY(3)Cl2	2054	0.000713329	0.774415599 Hartree
65	RY(4)Cl2	2055	0.000517683	0.650851089 Hartree
66	RY(5)Cl2	2056	0.000320649	0.604778065 Hartree
67	RY(6)Cl2	2057	0.000154861	0.853734379 Hartree
68	RY(7)Cl2	2058	0.000090280	0.483622941 Hartree
69	RY(8)Cl2	2059	0.000032041	0.830728373 Hartree
70	RY(9)Cl2	2060	0.000022897	1.122345803 Hartree
71	RY(10)Cl2	2061	0.000000608	4.111994589 Hartree
72	RY(1)F3	2062	0.004022008	2.451268617 Hartree
73	RY(2)F3	2063	0.000705975	1.517192739 Hartree
74	RY(3)F3	2064	0.000433144	1.318572304 Hartree
75	RY(4)F3	2065	0.000266785	2.926751807 Hartree
76	RY(5)F3	2066	0.000117243	1.847428702 Hartree
77	RY(6)F3	2067	0.000070121	2.107236431 Hartree
78	RY(7)F3	2068	0.000053014	1.777199485 Hartree
79	RY(8)F3	2069	0.000042737	1.674866089 Hartree
80	RY(9)F3	2070	0.000015379	2.118941401 Hartree
81	RY(10)F3	2071	0.000006645	2.244625482 Hartree
82	RY(1)F4	2072	0.003554934	2.334962094 Hartree
83	RY(2)F4	2073	0.000505339	1.504321859 Hartree
84	RY(3)F4	2074	0.000389045	1.316827690 Hartree
85	RY(4)F4	2075	0.000191402	3.039146461 Hartree
86	RY(5)F4	2076	0.000107455	1.847658172 Hartree
87	RY(6)F4	2077	0.000096644	1.819071491 Hartree
88	RY(7)F4	2078	0.000037826	1.877505000 Hartree
89	RY(8)F4	2079	0.000033958	1.772368029 Hartree
90	RY(9)F4	2080	0.000015382	1.425631155 Hartree
91	RY(10)F4	2081	0.000008168	2.986613669 Hartree
92	RY(1)Cl5	2082	0.003421692	0.611495591 Hartree
93	RY(2)Cl5	2083	0.000996747	0.793256433 Hartree
94	RY(3)Cl5	2084	0.000713329	0.774415599 Hartree
95	RY(4)Cl5	2085	0.000517683	0.650851089 Hartree
96	RY(5)Cl5	2086	0.000320649	0.604778065 Hartree
97	RY(6)Cl5	2087	0.000154861	0.853734379 Hartree
98	RY(7)Cl5	2088	0.000090280	0.483622940 Hartree
99	RY(8)Cl5	2089	0.000032041	0.830728373 Hartree
100	RY(9)Cl5	2090	0.000022897	1.122345800 Hartree
101	RY(10)Cl5	2091	0.000000608	4.111994593 Hartree
102	RY(1)F6	2092	0.003554934	2.334962094 Hartree
103	RY(2)F6	2093	0.000505339	1.504321859 Hartree
104	RY(3)F6	2094	0.000389045	1.316827690 Hartree
105	RY(4)F6	2095	0.000191402	3.039146461 Hartree
106	RY(5)F6	2096	0.000107455	1.847658172 Hartree
107	RY(6)F6	2097	0.000096644	1.819071491 Hartree
108	RY(7)F6	2098	0.000037826	1.877505000 Hartree
109	RY(8)F6	2099	0.000033958	1.772368029 Hartree
110	RY(9)F6	2100	0.000015382	1.425631156 Hartree
111	RY(10)F6	2101	0.000008168	2.986613668 Hartree
112	RY(1)Cl7	2102	0.003041145	0.652949142 Hartree
113	RY(2)Cl7	2103	0.000871825	0.799788733 Hartree
114	RY(3)Cl7	2104	0.000851675	0.622851458 Hartree
115	RY(4)Cl7	2105	0.000289467	0.592483012 Hartree
116	RY(5)Cl7	2106	0.000212059	0.756006316 Hartree
117	RY(6)Cl7	2107	0.000207162	0.931818440 Hartree
118	RY(7)Cl7	2108	0.000062929	0.555917440 Hartree
119	RY(8)Cl7	2109	0.000043964	0.987477539 Hartree
120	RY(9)Cl7	2110	0.000032546	0.830562300 Hartree
121	RY(10)Cl7	2111	0.000000609	4.072757423 Hartree

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