WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	Cl4F2S
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-2438.47506718 Hartree
Dipole Moment	0.3689 Debye
Server	batch (413495)
CPU time	97.2 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	S	0.727879
2	Cl	-0.034959
3	Cl	-0.029202
4	Cl	-0.034959
5	F	-0.299778
6	F	-0.299778
7	Cl	-0.029202

Molecular Orbitals

Display Range		- / 125
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-101.58905 Hartree
2	B2	2	-101.58905 Hartree
3	A1	2	-101.58628 Hartree
4	B1	2	-101.58628 Hartree
5	A1	2	-89.24429 Hartree
6	A1	2	-24.76507 Hartree
7	B2	2	-24.76506 Hartree
8	B2	2	-9.50705 Hartree
9	A1	2	-9.50703 Hartree
10	B1	2	-9.50454 Hartree
11	A1	2	-9.50453 Hartree
12	A1	2	-8.26391 Hartree
13	A1	2	-7.27259 Hartree
14	B2	2	-7.27258 Hartree
15	A1	2	-7.27008 Hartree
16	B1	2	-7.27006 Hartree
17	B2	2	-7.26002 Hartree
18	A1	2	-7.26001 Hartree
19	B1	2	-7.26001 Hartree
20	A2	2	-7.26001 Hartree
21	B1	2	-7.25750 Hartree
22	A1	2	-7.25749 Hartree
23	B2	2	-7.25745 Hartree
24	A2	2	-7.25745 Hartree
25	B2	2	-6.22882 Hartree
26	A1	2	-6.22856 Hartree
27	B1	2	-6.22686 Hartree
28	A1	2	-1.30457 Hartree
29	B2	2	-1.24412 Hartree
30	A1	2	-0.96691 Hartree
31	B1	2	-0.87763 Hartree
32	B2	2	-0.85775 Hartree
33	A1	2	-0.84743 Hartree
34	A1	2	-0.76432 Hartree
35	B2	2	-0.61269 Hartree
36	A1	2	-0.60407 Hartree
37	B1	2	-0.58393 Hartree
38	A1	2	-0.50245 Hartree
39	A2	2	-0.48720 Hartree
40	B2	2	-0.46360 Hartree
41	B1	2	-0.45803 Hartree
42	B2	2	-0.41633 Hartree
43	A1	2	-0.40589 Hartree
44	A2	2	-0.38173 Hartree
45	B1	2	-0.37478 Hartree
46	A1	2	-0.37211 Hartree
47	A1	2	-0.35592 Hartree
48	B2	2	-0.35521 Hartree
49	B2	2	-0.33923 Hartree
50	B1	2	-0.33238 Hartree
51	A2	2	-0.33037 Hartree
52	A1	0	-0.22658 Hartree
53	B1	0	-0.11295 Hartree
54	B2	0	-0.05816 Hartree
55	A1	0	-0.02744 Hartree
56	A1	0	0.25557 Hartree
57	A1	0	0.30723 Hartree
58	B1	0	0.30767 Hartree
59	B2	0	0.32042 Hartree
60	A1	0	0.34641 Hartree
61	B1	0	0.36537 Hartree
62	A2	0	0.36859 Hartree
63	A1	0	0.37060 Hartree
64	B2	0	0.39441 Hartree
65	B1	0	0.40084 Hartree
66	A1	0	0.40308 Hartree
67	B2	0	0.42141 Hartree
68	A1	0	0.44227 Hartree
69	B1	0	0.48521 Hartree
70	B2	0	0.49642 Hartree
71	A2	0	0.50826 Hartree
72	A1	0	0.52336 Hartree
73	A1	0	0.53131 Hartree
74	A2	0	0.53506 Hartree
75	B1	0	0.54188 Hartree
76	B2	0	0.57463 Hartree
77	A1	0	0.60529 Hartree
78	B1	0	0.66415 Hartree
79	B2	0	0.66611 Hartree
80	A1	0	0.67774 Hartree
81	B2	0	0.80683 Hartree
82	A2	0	0.81000 Hartree
83	A1	0	0.82512 Hartree
84	B1	0	0.83083 Hartree
85	B1	0	0.83202 Hartree
86	A2	0	0.83237 Hartree
87	A1	0	0.83590 Hartree
88	B2	0	0.84594 Hartree
89	A2	0	0.85652 Hartree
90	B1	0	0.85973 Hartree
91	A1	0	0.86544 Hartree
92	B2	0	0.86612 Hartree
93	A2	0	0.86882 Hartree
94	A1	0	0.92787 Hartree
95	B1	0	0.95077 Hartree
96	B2	0	0.95584 Hartree
97	B2	0	1.12115 Hartree
98	A1	0	1.12528 Hartree
99	B1	0	1.16459 Hartree
100	A1	0	1.18010 Hartree
101	B2	0	1.21684 Hartree
102	A1	0	1.22348 Hartree
103	A2	0	1.24872 Hartree
104	A1	0	1.31367 Hartree
105	B2	0	1.38831 Hartree
106	B1	0	1.42240 Hartree
107	B1	0	1.75901 Hartree
108	B2	0	1.78756 Hartree
109	A2	0	1.79875 Hartree
110	A1	0	1.81567 Hartree
111	A2	0	1.84690 Hartree
112	B2	0	1.90987 Hartree
113	A1	0	1.93971 Hartree
114	B1	0	2.00857 Hartree
115	B2	0	2.00927 Hartree
116	A1	0	2.12694 Hartree
117	A1	0	2.57232 Hartree
118	B2	0	2.65007 Hartree
119	A1	0	3.84686 Hartree
120	A1	0	4.11986 Hartree
121	B2	0	4.21599 Hartree
122	B1	0	4.22269 Hartree
123	A1	0	4.24290 Hartree
124	B2	0	4.49878 Hartree
125	A1	0	5.17888 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	S	1.43470
2	Cl	-0.12923
3	Cl	-0.12434
4	Cl	-0.12923
5	F	-0.46378
6	F	-0.46378
7	Cl	-0.12434

Natural Atomic Orbitals

Display Range		- / 125
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1s)	1.999999846	-88.698920780 Hartree
2	S1 Cor(2s)	1.999981122	-8.808843657 Hartree
3	S1 Val(3s)	1.464545347	-0.746285538 Hartree
4	S1 Ryd(4s)	0.004366680	0.858764859 Hartree
5	S1 Ryd(5s)	0.000074561	3.689487096 Hartree
6	S1 Cor(2p)	1.999983076	-6.226768389 Hartree
7	S1 Val(3p)	1.134873733	-0.414040595 Hartree
8	S1 Ryd(4p)	0.010164801	0.503978511 Hartree
9	S1 Cor(2p)	1.999983918	-6.228725318 Hartree
10	S1 Val(3p)	0.898556772	-0.341140457 Hartree
11	S1 Ryd(4p)	0.015683181	0.455170022 Hartree
12	S1 Cor(2p)	1.999982014	-6.228510305 Hartree
13	S1 Val(3p)	0.883008801	-0.333053287 Hartree
14	S1 Ryd(4p)	0.017210089	0.440027586 Hartree
15	S1 Ryd(3d)	0.014483529	0.589213316 Hartree
16	S1 Ryd(3d)	0.014701168	0.602637159 Hartree
17	S1 Ryd(3d)	0.042212168	0.873502182 Hartree
18	S1 Ryd(3d)	0.040436896	0.699227878 Hartree
19	S1 Ryd(3d)	0.025051613	0.666332932 Hartree
20	Cl2 Cor(1s)	1.999999993	-101.460177204 Hartree
21	Cl2 Cor(2s)	1.999994803	-9.635635586 Hartree
22	Cl2 Val(3s)	1.937988207	-0.804391760 Hartree
23	Cl2 Ryd(4s)	0.002063265	0.626839235 Hartree
24	Cl2 Ryd(5s)	0.000015936	4.200175924 Hartree
25	Cl2 Cor(2p)	1.999996322	-7.259980197 Hartree
26	Cl2 Val(3p)	1.979233696	-0.359631135 Hartree
27	Cl2 Ryd(4p)	0.000776552	0.485181032 Hartree
28	Cl2 Cor(2p)	1.999994750	-7.266643593 Hartree
29	Cl2 Val(3p)	1.585589491	-0.351776518 Hartree
30	Cl2 Ryd(4p)	0.001192199	0.502984175 Hartree
31	Cl2 Cor(2p)	1.999994887	-7.265918966 Hartree
32	Cl2 Val(3p)	1.613232350	-0.351108926 Hartree
33	Cl2 Ryd(4p)	0.001277239	0.507236596 Hartree
34	Cl2 Ryd(3d)	0.000623115	0.853715312 Hartree
35	Cl2 Ryd(3d)	0.000533174	0.852034594 Hartree
36	Cl2 Ryd(3d)	0.004066449	0.944889664 Hartree
37	Cl2 Ryd(3d)	0.001507906	0.868790113 Hartree
38	Cl2 Ryd(3d)	0.001148412	0.900012340 Hartree
39	Cl3 Cor(1s)	1.999999992	-101.485428944 Hartree
40	Cl3 Cor(2s)	1.999994524	-9.605116935 Hartree
41	Cl3 Val(3s)	1.937061403	-0.801911580 Hartree
42	Cl3 Ryd(4s)	0.002703182	0.576946095 Hartree
43	Cl3 Ryd(5s)	0.000017685	4.211606789 Hartree
44	Cl3 Cor(2p)	1.999991435	-7.270007309 Hartree
45	Cl3 Val(3p)	1.224100590	-0.342315572 Hartree
46	Cl3 Ryd(4p)	0.002192605	0.515087560 Hartree
47	Cl3 Cor(2p)	1.999997046	-7.257425033 Hartree
48	Cl3 Val(3p)	1.975150937	-0.356909131 Hartree
49	Cl3 Ryd(4p)	0.000911994	0.482847642 Hartree
50	Cl3 Cor(2p)	1.999997160	-7.257513256 Hartree
51	Cl3 Val(3p)	1.972984389	-0.356964345 Hartree
52	Cl3 Ryd(4p)	0.000909307	0.484218525 Hartree
53	Cl3 Ryd(3d)	0.001224482	0.892682107 Hartree
54	Cl3 Ryd(3d)	0.001286481	0.889377788 Hartree
55	Cl3 Ryd(3d)	0.000161926	0.842266848 Hartree
56	Cl3 Ryd(3d)	0.004234262	0.970685874 Hartree
57	Cl3 Ryd(3d)	0.001425294	0.878768635 Hartree
58	Cl4 Cor(1s)	1.999999993	-101.460177205 Hartree
59	Cl4 Cor(2s)	1.999994803	-9.635635585 Hartree
60	Cl4 Val(3s)	1.937988207	-0.804391760 Hartree
61	Cl4 Ryd(4s)	0.002063265	0.626839235 Hartree
62	Cl4 Ryd(5s)	0.000015936	4.200175924 Hartree
63	Cl4 Cor(2p)	1.999996322	-7.259980197 Hartree
64	Cl4 Val(3p)	1.979233696	-0.359631135 Hartree
65	Cl4 Ryd(4p)	0.000776552	0.485181032 Hartree
66	Cl4 Cor(2p)	1.999994750	-7.266643593 Hartree
67	Cl4 Val(3p)	1.585589491	-0.351776518 Hartree
68	Cl4 Ryd(4p)	0.001192199	0.502984175 Hartree
69	Cl4 Cor(2p)	1.999994887	-7.265918966 Hartree
70	Cl4 Val(3p)	1.613232350	-0.351108926 Hartree
71	Cl4 Ryd(4p)	0.001277239	0.507236596 Hartree
72	Cl4 Ryd(3d)	0.000623115	0.853715312 Hartree
73	Cl4 Ryd(3d)	0.000533174	0.852034594 Hartree
74	Cl4 Ryd(3d)	0.004066449	0.944889664 Hartree
75	Cl4 Ryd(3d)	0.001507906	0.868790113 Hartree
76	Cl4 Ryd(3d)	0.001148412	0.900012340 Hartree
77	F5 Cor(1s)	1.999999040	-24.765033268 Hartree
78	F5 Val(2s)	1.914011945	-1.137378255 Hartree
79	F5 Ryd(3s)	0.004538291	1.833661140 Hartree
80	F5 Ryd(4s)	0.000156418	3.862093969 Hartree
81	F5 Val(2p)	1.964757128	-0.467091089 Hartree
82	F5 Ryd(3p)	0.000563920	1.290575453 Hartree
83	F5 Val(2p)	1.789630114	-0.476681531 Hartree
84	F5 Ryd(3p)	0.000539156	1.680963724 Hartree
85	F5 Val(2p)	1.780230304	-0.478009791 Hartree
86	F5 Ryd(3p)	0.000734395	1.633414338 Hartree
87	F5 Ryd(3d)	0.001200189	1.809000872 Hartree
88	F5 Ryd(3d)	0.001278467	1.810006978 Hartree
89	F5 Ryd(3d)	0.002759883	2.125702592 Hartree
90	F5 Ryd(3d)	0.001264167	1.901742595 Hartree
91	F5 Ryd(3d)	0.002113483	1.865064290 Hartree
92	F6 Cor(1s)	1.999999040	-24.765033268 Hartree
93	F6 Val(2s)	1.914011945	-1.137378255 Hartree
94	F6 Ryd(3s)	0.004538291	1.833661140 Hartree
95	F6 Ryd(4s)	0.000156418	3.862093969 Hartree
96	F6 Val(2p)	1.964757128	-0.467091089 Hartree
97	F6 Ryd(3p)	0.000563920	1.290575453 Hartree
98	F6 Val(2p)	1.789630114	-0.476681531 Hartree
99	F6 Ryd(3p)	0.000539156	1.680963724 Hartree
100	F6 Val(2p)	1.780230304	-0.478009791 Hartree
101	F6 Ryd(3p)	0.000734395	1.633414338 Hartree
102	F6 Ryd(3d)	0.001200189	1.809000872 Hartree
103	F6 Ryd(3d)	0.001278467	1.810006978 Hartree
104	F6 Ryd(3d)	0.002759883	2.125702592 Hartree
105	F6 Ryd(3d)	0.001264167	1.901742595 Hartree
106	F6 Ryd(3d)	0.002113483	1.865064290 Hartree
107	Cl7 Cor(1s)	1.999999992	-101.485428943 Hartree
108	Cl7 Cor(2s)	1.999994524	-9.605116936 Hartree
109	Cl7 Val(3s)	1.937061403	-0.801911580 Hartree
110	Cl7 Ryd(4s)	0.002703182	0.576946095 Hartree
111	Cl7 Ryd(5s)	0.000017685	4.211606789 Hartree
112	Cl7 Cor(2p)	1.999991435	-7.270007309 Hartree
113	Cl7 Val(3p)	1.224100590	-0.342315572 Hartree
114	Cl7 Ryd(4p)	0.002192605	0.515087560 Hartree
115	Cl7 Cor(2p)	1.999997046	-7.257425033 Hartree
116	Cl7 Val(3p)	1.975150937	-0.356909131 Hartree
117	Cl7 Ryd(4p)	0.000911994	0.482847642 Hartree
118	Cl7 Cor(2p)	1.999997160	-7.257513256 Hartree
119	Cl7 Val(3p)	1.972984389	-0.356964345 Hartree
120	Cl7 Ryd(4p)	0.000909307	0.484218525 Hartree
121	Cl7 Ryd(3d)	0.001224482	0.892682107 Hartree
122	Cl7 Ryd(3d)	0.001286481	0.889377788 Hartree
123	Cl7 Ryd(3d)	0.000161926	0.842266848 Hartree
124	Cl7 Ryd(3d)	0.004234262	0.970685874 Hartree
125	Cl7 Ryd(3d)	0.001425294	0.878768635 Hartree

Natural Hybrid Orbitals

Display Range		- / 125
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)S1 s(100.00%)	1.999999846	-88.698920780 Hartree
2	CR(2)S1 s(100.00%)	1.999981122	-8.808843657 Hartree
3	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999983076	-6.226768389 Hartree
4	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999983918	-6.228725318 Hartree
5	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999982014	-6.228510305 Hartree
6	CR(1)Cl2 s(100.00%)	1.999999993	-101.460177204 Hartree
7	CR(2)Cl2 s(100.00%)	1.999994803	-9.635635586 Hartree
8	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999996322	-7.259980197 Hartree
9	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999994750	-7.266643593 Hartree
10	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999994887	-7.265918966 Hartree
11	CR(1)Cl3 s(100.00%)	1.999999992	-101.485428944 Hartree
12	CR(2)Cl3 s(100.00%)	1.999994524	-9.605116935 Hartree
13	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999991435	-7.270007309 Hartree
14	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999997046	-7.257425033 Hartree
15	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999997160	-7.257513256 Hartree
16	CR(1)Cl4 s(100.00%)	1.999999993	-101.460177205 Hartree
17	CR(2)Cl4 s(100.00%)	1.999994803	-9.635635585 Hartree
18	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999996322	-7.259980197 Hartree
19	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999994750	-7.266643593 Hartree
20	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999994887	-7.265918966 Hartree
21	CR(1)F5 s(100.00%)	1.999999040	-24.765033268 Hartree
22	CR(1)F6 s(100.00%)	1.999999040	-24.765033268 Hartree
23	CR(1)Cl7 s(100.00%)	1.999999992	-101.485428943 Hartree
24	CR(2)Cl7 s(100.00%)	1.999994524	-9.605116936 Hartree
25	CR(3)Cl7 s(0.00%)p1.00(100.00%)	1.999991435	-7.270007309 Hartree
26	CR(4)Cl7 s(0.00%)p1.00(100.00%)	1.999997046	-7.257425033 Hartree
27	CR(5)Cl7 s(0.00%)p1.00(100.00%)	1.999997160	-7.257513256 Hartree
28	LP(1)Cl2 s(94.26%)p0.06(5.74%)d0.00(0.00%)	1.982348804	-0.783708697 Hartree
29	LP(2)Cl2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.979989152	-0.359799437 Hartree
30	LP(3)Cl2 s(0.22%)p99.99(99.75%)d0.15(0.03%)	1.974543166	-0.359820388 Hartree
31	LP(4)Cl2 s(5.49%)p17.13(94.08%)d0.08(0.43%)	1.186401670	-0.359728897 Hartree
32	LP(1)Cl3 s(93.72%)p0.07(6.28%)d0.00(0.00%)	1.987560314	-0.779356652 Hartree
33	LP(2)Cl3 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.975908803	-0.357100574 Hartree
34	LP(3)Cl3 s(0.09%)p99.99(99.88%)d0.39(0.03%)	1.975260603	-0.357449711 Hartree
35	LP(1)Cl4 s(94.26%)p0.06(5.74%)d0.00(0.00%)	1.982348804	-0.783708697 Hartree
36	LP(2)Cl4 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.979989152	-0.359799437 Hartree
37	LP(3)Cl4 s(0.22%)p99.99(99.75%)d0.15(0.03%)	1.974543166	-0.359820388 Hartree
38	LP(1)F5 s(84.28%)p0.19(15.71%)d0.00(0.00%)	1.981965658	-1.018590610 Hartree
39	LP(2)F5 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.967091663	-0.468715174 Hartree
40	LP(3)F5 s(0.15%)p99.99(99.74%)d0.79(0.12%)	1.959953236	-0.468317503 Hartree
41	LP(1)F6 s(84.28%)p0.19(15.71%)d0.00(0.00%)	1.981965658	-1.018590610 Hartree
42	LP(2)F6 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.967091663	-0.468715174 Hartree
43	LP(3)F6 s(0.15%)p99.99(99.74%)d0.79(0.12%)	1.959953236	-0.468317503 Hartree
44	LP(1)Cl7 s(93.72%)p0.07(6.28%)d0.00(0.00%)	1.987560314	-0.779356652 Hartree
45	LP(2)Cl7 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.975908803	-0.357100574 Hartree
46	LP(3)Cl7 s(0.09%)p99.99(99.88%)d0.39(0.03%)	1.975260603	-0.357449711 Hartree
47	BD(1)S1(Cl3) 1s(23.30%)p2.25(52.36%)d1.04(24.33%)	0.964705580	-0.216724079 Hartree
48	BD(1)Cl3(S1) 3s(6.24%)p14.93(93.21%)d0.09(0.54%)	1.177550853	-0.356376422 Hartree
49	BD(1)S1(Cl4) 1s(24.82%)p2.06(51.01%)d0.97(24.17%)	0.954586304	-0.222779674 Hartree
50	BD(1)Cl4(S1) 4s(5.56%)p16.90(93.92%)d0.09(0.52%)	1.185369255	-0.356159489 Hartree
51	BD(1)S1(F5) 1s(9.46%)p9.29(87.85%)d0.28(2.69%)	0.827272481	-0.302122926 Hartree
52	BD(1)F5(S1) 5s(15.55%)p5.42(84.21%)d0.02(0.24%)	1.547554109	-0.607678711 Hartree
53	BD(1)S1(F6) 1s(20.01%)p2.66(53.27%)d1.34(26.72%)	0.663525588	-0.053700096 Hartree
54	BD(1)F6(S1) 6s(15.55%)p5.42(84.21%)d0.02(0.24%)	1.547554109	-0.607678711 Hartree
55	BD(1)S1(Cl7) 1s(23.30%)p2.25(52.36%)d1.04(24.33%)	0.964705580	-0.216724079 Hartree
56	BD(1)Cl7(S1) 7s(6.24%)p14.93(93.21%)d0.09(0.54%)	1.177550853	-0.356376422 Hartree
57	RY(1)S1 s(0.71%)p10.29(7.26%)d99.99(92.04%)	0.099075415	0.754959119 Hartree
58	RY(2)S1 s(6.33%)p14.51(91.93%)d0.27(1.74%)	0.018344446	0.443135805 Hartree
59	RY(3)S1 s(0.19%)p1.00(0.19%)d99.99(99.62%)	0.017450788	0.635000563 Hartree
60	RY(4)S1 s(0.03%)p99.99(96.49%)d99.99(3.47%)	0.015340663	0.463987546 Hartree
61	RY(5)S1 s(0.00%)p1.00(2.81%)d34.61(97.19%)	0.014846554	0.581990632 Hartree
62	RY(6)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.014483529	0.589213316 Hartree
63	RY(7)S1 s(0.00%)p1.00(97.19%)d0.03(2.81%)	0.010166853	0.524695257 Hartree
64	RY(8)S1 s(92.15%)p0.08(7.08%)d0.01(0.77%)	0.000824420	0.957563609 Hartree
65	RY(9)S1 s(99.69%)p0.00(0.19%)d0.00(0.12%)	0.000041138	3.605326670 Hartree
66	RY(1)Cl2 s(59.76%)p0.59(35.03%)d0.09(5.21%)	0.003352969	0.670149851 Hartree
67	RY(2)Cl2 s(0.00%)p1.00(61.74%)d0.62(38.26%)	0.000912342	0.569430706 Hartree
68	RY(3)Cl2 s(0.48%)p99.99(88.70%)d22.51(10.82%)	0.000643578	0.555193546 Hartree
69	RY(4)Cl2 s(0.07%)p86.86(5.68%)d99.99(94.25%)	0.000521129	0.845784374 Hartree
70	RY(5)Cl2 s(0.00%)p1.00(37.38%)d1.68(62.62%)	0.000236434	0.793211264 Hartree
71	RY(6)Cl2 s(2.19%)p2.61(5.72%)d42.05(92.09%)	0.000144884	0.898399181 Hartree
72	RY(7)Cl2 s(7.79%)p0.22(1.74%)d11.61(90.47%)	0.000076146	0.927470777 Hartree
73	RY(8)Cl2 s(32.54%)p1.88(61.16%)d0.19(6.30%)	0.000048475	0.567156862 Hartree
74	RY(9)Cl2 s(0.00%)p1.00(0.92%)d99.99(99.08%)	0.000028610	0.828457269 Hartree
75	RY(10)Cl2 s(97.21%)p0.02(2.39%)d0.00(0.40%)	0.000000635	4.082754235 Hartree
76	RY(1)Cl3 s(59.71%)p0.57(33.88%)d0.11(6.40%)	0.005139283	0.605525329 Hartree
77	RY(2)Cl3 s(0.00%)p1.00(93.08%)d0.07(6.92%)	0.000854226	0.511218526 Hartree
78	RY(3)Cl3 s(0.60%)p99.99(72.98%)d43.99(26.42%)	0.000748930	0.677180616 Hartree
79	RY(4)Cl3 s(0.00%)p1.00(0.37%)d99.99(99.63%)	0.000578493	0.882951723 Hartree
80	RY(5)Cl3 s(0.29%)p90.63(26.53%)d99.99(73.18%)	0.000499494	0.733870837 Hartree
81	RY(6)Cl3 s(0.00%)p1.00(6.59%)d14.18(93.41%)	0.000107817	0.823817790 Hartree
82	RY(7)Cl3 s(39.90%)p1.32(52.58%)d0.19(7.53%)	0.000076659	0.452050134 Hartree
83	RY(8)Cl3 s(1.13%)p11.21(12.62%)d76.63(86.25%)	0.000048060	1.065449942 Hartree
84	RY(9)Cl3 s(0.11%)p8.27(0.87%)d99.99(99.02%)	0.000030556	0.831318176 Hartree
85	RY(10)Cl3 s(98.21%)p0.01(1.17%)d0.01(0.61%)	0.000000446	4.153287519 Hartree
86	RY(1)Cl4 s(59.63%)p0.60(35.53%)d0.08(4.84%)	0.004375525	0.662406984 Hartree
87	RY(2)Cl4 s(0.00%)p1.00(61.74%)d0.62(38.26%)	0.000912342	0.569430706 Hartree
88	RY(3)Cl4 s(0.81%)p99.99(86.94%)d15.20(12.25%)	0.000650658	0.568820591 Hartree
89	RY(4)Cl4 s(0.11%)p64.54(6.88%)d99.99(93.01%)	0.000523664	0.837378175 Hartree
90	RY(5)Cl4 s(0.00%)p1.00(37.38%)d1.68(62.62%)	0.000236434	0.793211264 Hartree
91	RY(6)Cl4 s(2.18%)p2.61(5.70%)d42.23(92.12%)	0.000144892	0.898368850 Hartree
92	RY(7)Cl4 s(7.73%)p0.24(1.84%)d11.70(90.43%)	0.000076341	0.925575834 Hartree
93	RY(8)Cl4 s(32.30%)p1.90(61.30%)d0.20(6.39%)	0.000048515	0.567893360 Hartree
94	RY(9)Cl4 s(0.00%)p1.00(0.92%)d99.99(99.08%)	0.000028610	0.828457269 Hartree
95	RY(10)Cl4 s(97.21%)p0.02(2.39%)d0.00(0.40%)	0.000000635	4.082895622 Hartree
96	RY(1)F5 s(87.78%)p0.13(11.76%)d0.01(0.46%)	0.005483701	2.278592875 Hartree
97	RY(2)F5 s(1.10%)p79.13(87.37%)d10.43(11.52%)	0.000660922	1.446588226 Hartree
98	RY(3)F5 s(0.00%)p1.00(99.31%)d0.01(0.69%)	0.000561328	1.296335000 Hartree
99	RY(4)F5 s(77.63%)p0.12(9.63%)d0.16(12.74%)	0.000186466	3.088623429 Hartree
100	RY(5)F5 s(0.00%)p1.00(0.15%)d99.99(99.85%)	0.000109927	1.840786070 Hartree
101	RY(6)F5 s(1.02%)p2.87(2.92%)d94.63(96.07%)	0.000101993	1.828451983 Hartree
102	RY(7)F5 s(3.45%)p2.48(8.56%)d25.48(87.98%)	0.000049119	1.971632988 Hartree
103	RY(8)F5 s(0.00%)p1.00(0.66%)d99.99(99.34%)	0.000036786	1.774086319 Hartree
104	RY(9)F5 s(13.36%)p0.19(2.48%)d6.30(84.16%)	0.000015980	2.602185455 Hartree
105	RY(10)F5 s(15.67%)p4.95(77.62%)d0.43(6.71%)	0.000006973	1.689084939 Hartree
106	RY(1)F6 s(87.78%)p0.13(11.76%)d0.01(0.46%)	0.005483701	2.278592875 Hartree
107	RY(2)F6 s(1.10%)p79.13(87.37%)d10.43(11.52%)	0.000660922	1.446588226 Hartree
108	RY(3)F6 s(0.00%)p1.00(99.31%)d0.01(0.69%)	0.000561328	1.296335000 Hartree
109	RY(4)F6 s(77.63%)p0.12(9.63%)d0.16(12.74%)	0.000186466	3.088623429 Hartree
110	RY(5)F6 s(0.00%)p1.00(0.15%)d99.99(99.85%)	0.000109927	1.840786070 Hartree
111	RY(6)F6 s(1.02%)p2.87(2.92%)d94.63(96.07%)	0.000101993	1.828451983 Hartree
112	RY(7)F6 s(3.45%)p2.48(8.56%)d25.48(87.98%)	0.000049119	1.971632988 Hartree
113	RY(8)F6 s(0.00%)p1.00(0.66%)d99.99(99.34%)	0.000036786	1.774086319 Hartree
114	RY(9)F6 s(13.36%)p0.19(2.48%)d6.30(84.16%)	0.000015980	2.602185455 Hartree
115	RY(10)F6 s(15.67%)p4.95(77.62%)d0.43(6.71%)	0.000006973	1.689084940 Hartree
116	RY(1)Cl7 s(59.71%)p0.57(33.88%)d0.11(6.40%)	0.005139283	0.605525329 Hartree
117	RY(2)Cl7 s(0.00%)p1.00(93.08%)d0.07(6.92%)	0.000854226	0.511218526 Hartree
118	RY(3)Cl7 s(0.60%)p99.99(72.98%)d43.99(26.42%)	0.000748930	0.677180616 Hartree
119	RY(4)Cl7 s(0.00%)p1.00(0.37%)d99.99(99.63%)	0.000578493	0.882951723 Hartree
120	RY(5)Cl7 s(0.29%)p90.63(26.53%)d99.99(73.18%)	0.000499494	0.733870837 Hartree
121	RY(6)Cl7 s(0.00%)p1.00(6.59%)d14.18(93.41%)	0.000107817	0.823817790 Hartree
122	RY(7)Cl7 s(39.90%)p1.32(52.58%)d0.19(7.53%)	0.000076659	0.452050134 Hartree
123	RY(8)Cl7 s(1.13%)p11.21(12.62%)d76.63(86.25%)	0.000048060	1.065449942 Hartree
124	RY(9)Cl7 s(0.11%)p8.27(0.87%)d99.99(99.02%)	0.000030556	0.831318176 Hartree
125	RY(10)Cl7 s(98.21%)p0.01(1.17%)d0.01(0.61%)	0.000000446	4.153287519 Hartree

Natural Bond Orbitals

Display Range		- / 125
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)S1	1745	1.999999846	-88.698920780 Hartree
2	CR(2)S1	1746	1.999981122	-8.808843657 Hartree
3	CR(3)S1	1747	1.999983076	-6.226768389 Hartree
4	CR(4)S1	1748	1.999983918	-6.228725318 Hartree
5	CR(5)S1	1749	1.999982014	-6.228510305 Hartree
6	CR(1)Cl2	1750	1.999999993	-101.460177204 Hartree
7	CR(2)Cl2	1751	1.999994803	-9.635635586 Hartree
8	CR(3)Cl2	1752	1.999996322	-7.259980197 Hartree
9	CR(4)Cl2	1753	1.999994750	-7.266643593 Hartree
10	CR(5)Cl2	1754	1.999994887	-7.265918966 Hartree
11	CR(1)Cl3	1755	1.999999992	-101.485428944 Hartree
12	CR(2)Cl3	1756	1.999994524	-9.605116935 Hartree
13	CR(3)Cl3	1757	1.999991435	-7.270007309 Hartree
14	CR(4)Cl3	1758	1.999997046	-7.257425033 Hartree
15	CR(5)Cl3	1759	1.999997160	-7.257513256 Hartree
16	CR(1)Cl4	1760	1.999999993	-101.460177205 Hartree
17	CR(2)Cl4	1761	1.999994803	-9.635635585 Hartree
18	CR(3)Cl4	1762	1.999996322	-7.259980197 Hartree
19	CR(4)Cl4	1763	1.999994750	-7.266643593 Hartree
20	CR(5)Cl4	1764	1.999994887	-7.265918966 Hartree
21	CR(1)F5	1765	1.999999040	-24.765033268 Hartree
22	CR(1)F6	1766	1.999999040	-24.765033268 Hartree
23	CR(1)Cl7	1767	1.999999992	-101.485428943 Hartree
24	CR(2)Cl7	1768	1.999994524	-9.605116936 Hartree
25	CR(3)Cl7	1769	1.999991435	-7.270007309 Hartree
26	CR(4)Cl7	1770	1.999997046	-7.257425033 Hartree
27	CR(5)Cl7	1771	1.999997160	-7.257513256 Hartree
28	LP(1)Cl2	1772	1.982348804	-0.783708697 Hartree
29	LP(2)Cl2	1773	1.979989152	-0.359799437 Hartree
30	LP(3)Cl2	1774	1.974543166	-0.359820388 Hartree
31	LP(4)Cl2	1775	1.186401670	-0.359728897 Hartree
32	LP(1)Cl3	1776	1.987560314	-0.779356652 Hartree
33	LP(2)Cl3	1777	1.975908803	-0.357100574 Hartree
34	LP(3)Cl3	1778	1.975260603	-0.357449711 Hartree
35	LP(1)Cl4	1779	1.982348804	-0.783708697 Hartree
36	LP(2)Cl4	1780	1.979989152	-0.359799437 Hartree
37	LP(3)Cl4	1781	1.974543166	-0.359820388 Hartree
38	LP(1)F5	1782	1.981965658	-1.018590610 Hartree
39	LP(2)F5	1783	1.967091663	-0.468715174 Hartree
40	LP(3)F5	1784	1.959953236	-0.468317503 Hartree
41	LP(1)F6	1785	1.981965658	-1.018590610 Hartree
42	LP(2)F6	1786	1.967091663	-0.468715174 Hartree
43	LP(3)F6	1787	1.959953236	-0.468317503 Hartree
44	LP(1)Cl7	1788	1.987560314	-0.779356652 Hartree
45	LP(2)Cl7	1789	1.975908803	-0.357100574 Hartree
46	LP(3)Cl7	1790	1.975260603	-0.357449711 Hartree
47	BD(1)S1-Cl3	1791, 1792	1.807358679	-0.534071206 Hartree
48	BD(1)S1-Cl4	1793, 1794	1.798931899	-0.535026834 Hartree
49	BD(1)S1-F5	1795, 1796	1.967609886	-0.851208103 Hartree
50	BD(1)S1-F6	1797, 1798	1.888301184	-0.791060880 Hartree
51	BD(1)S1-Cl7	1799, 1800	1.807358679	-0.534071206 Hartree
52	BD*(1)S1-Cl3		0.334897755	-0.039029295 Hartree
53	BD*(1)S1-Cl4		0.341023660	-0.043912329 Hartree
54	BD*(1)S1-F5		0.407216704	-0.058593533 Hartree
55	BD*(1)S1-F6		0.322778514	0.129682074 Hartree
56	BD*(1)S1-Cl7		0.334897755	-0.039029295 Hartree
57	RY(1)S1	1801	0.099075415	0.754959119 Hartree
58	RY(2)S1	1802	0.018344446	0.443135805 Hartree
59	RY(3)S1	1803	0.017450788	0.635000563 Hartree
60	RY(4)S1	1804	0.015340663	0.463987546 Hartree
61	RY(5)S1	1805	0.014846554	0.581990632 Hartree
62	RY(6)S1	1806	0.014483529	0.589213316 Hartree
63	RY(7)S1	1807	0.010166853	0.524695257 Hartree
64	RY(8)S1	1808	0.000824420	0.957563609 Hartree
65	RY(9)S1	1809	0.000041138	3.605326670 Hartree
66	RY(1)Cl2	1810	0.003352969	0.670149851 Hartree
67	RY(2)Cl2	1811	0.000912342	0.569430706 Hartree
68	RY(3)Cl2	1812	0.000643578	0.555193546 Hartree
69	RY(4)Cl2	1813	0.000521129	0.845784374 Hartree
70	RY(5)Cl2	1814	0.000236434	0.793211264 Hartree
71	RY(6)Cl2	1815	0.000144884	0.898399181 Hartree
72	RY(7)Cl2	1816	0.000076146	0.927470777 Hartree
73	RY(8)Cl2	1817	0.000048475	0.567156862 Hartree
74	RY(9)Cl2	1818	0.000028610	0.828457269 Hartree
75	RY(10)Cl2	1819	0.000000635	4.082754235 Hartree
76	RY(1)Cl3	1820	0.005139283	0.605525329 Hartree
77	RY(2)Cl3	1821	0.000854226	0.511218526 Hartree
78	RY(3)Cl3	1822	0.000748930	0.677180616 Hartree
79	RY(4)Cl3	1823	0.000578493	0.882951723 Hartree
80	RY(5)Cl3	1824	0.000499494	0.733870837 Hartree
81	RY(6)Cl3	1825	0.000107817	0.823817790 Hartree
82	RY(7)Cl3	1826	0.000076659	0.452050134 Hartree
83	RY(8)Cl3	1827	0.000048060	1.065449942 Hartree
84	RY(9)Cl3	1828	0.000030556	0.831318176 Hartree
85	RY(10)Cl3	1829	0.000000446	4.153287519 Hartree
86	RY(1)Cl4	1830	0.004375525	0.662406984 Hartree
87	RY(2)Cl4	1831	0.000912342	0.569430706 Hartree
88	RY(3)Cl4	1832	0.000650658	0.568820591 Hartree
89	RY(4)Cl4	1833	0.000523664	0.837378175 Hartree
90	RY(5)Cl4	1834	0.000236434	0.793211264 Hartree
91	RY(6)Cl4	1835	0.000144892	0.898368850 Hartree
92	RY(7)Cl4	1836	0.000076341	0.925575834 Hartree
93	RY(8)Cl4	1837	0.000048515	0.567893360 Hartree
94	RY(9)Cl4	1838	0.000028610	0.828457269 Hartree
95	RY(10)Cl4	1839	0.000000635	4.082895622 Hartree
96	RY(1)F5	1840	0.005483701	2.278592875 Hartree
97	RY(2)F5	1841	0.000660922	1.446588226 Hartree
98	RY(3)F5	1842	0.000561328	1.296335000 Hartree
99	RY(4)F5	1843	0.000186466	3.088623429 Hartree
100	RY(5)F5	1844	0.000109927	1.840786070 Hartree
101	RY(6)F5	1845	0.000101993	1.828451983 Hartree
102	RY(7)F5	1846	0.000049119	1.971632988 Hartree
103	RY(8)F5	1847	0.000036786	1.774086319 Hartree
104	RY(9)F5	1848	0.000015980	2.602185455 Hartree
105	RY(10)F5	1849	0.000006973	1.689084939 Hartree
106	RY(1)F6	1850	0.005483701	2.278592875 Hartree
107	RY(2)F6	1851	0.000660922	1.446588226 Hartree
108	RY(3)F6	1852	0.000561328	1.296335000 Hartree
109	RY(4)F6	1853	0.000186466	3.088623429 Hartree
110	RY(5)F6	1854	0.000109927	1.840786070 Hartree
111	RY(6)F6	1855	0.000101993	1.828451983 Hartree
112	RY(7)F6	1856	0.000049119	1.971632988 Hartree
113	RY(8)F6	1857	0.000036786	1.774086319 Hartree
114	RY(9)F6	1858	0.000015980	2.602185455 Hartree
115	RY(10)F6	1859	0.000006973	1.689084940 Hartree
116	RY(1)Cl7	1860	0.005139283	0.605525329 Hartree
117	RY(2)Cl7	1861	0.000854226	0.511218526 Hartree
118	RY(3)Cl7	1862	0.000748930	0.677180616 Hartree
119	RY(4)Cl7	1863	0.000578493	0.882951723 Hartree
120	RY(5)Cl7	1864	0.000499494	0.733870837 Hartree
121	RY(6)Cl7	1865	0.000107817	0.823817790 Hartree
122	RY(7)Cl7	1866	0.000076659	0.452050134 Hartree
123	RY(8)Cl7	1867	0.000048060	1.065449942 Hartree
124	RY(9)Cl7	1868	0.000030556	0.831318176 Hartree
125	RY(10)Cl7	1869	0.000000446	4.153287519 Hartree

Quote