WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	ClF5S
Symmetry	C4V
Basis	6-31G(d)
RB3LYP Energy	-1357.4468873 Hartree
Dipole Moment	0.3159 Debye
Server	batch (413500)
CPU time	108.6 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	S	1.483901
2	F	-0.275152
3	F	-0.285402
4	F	-0.285402
5	Cl	-0.067140
6	F	-0.285402
7	F	-0.285402

Molecular Orbitals

Display Range		- / 113
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-101.58671 Hartree
2	A1	2	-89.31652 Hartree
3	A1	2	-24.76535 Hartree
4	E	2	-24.76535 Hartree
5	E	2	-24.76535 Hartree
6	B2	2	-24.76535 Hartree
7	A1	2	-24.76481 Hartree
8	A1	2	-9.50593 Hartree
9	A1	2	-8.31672 Hartree
10	A1	2	-7.27122 Hartree
11	E	2	-7.25887 Hartree
12	E	2	-7.25887 Hartree
13	E	2	-6.28349 Hartree
14	E	2	-6.28349 Hartree
15	A1	2	-6.28167 Hartree
16	A1	2	-1.36803 Hartree
17	E	2	-1.26954 Hartree
18	E	2	-1.26954 Hartree
19	A1	2	-1.24388 Hartree
20	B2	2	-1.22561 Hartree
21	A1	2	-0.90290 Hartree
22	A1	2	-0.79831 Hartree
23	E	2	-0.65340 Hartree
24	E	2	-0.65340 Hartree
25	A1	2	-0.63425 Hartree
26	B1	2	-0.54351 Hartree
27	E	2	-0.52871 Hartree
28	E	2	-0.52871 Hartree
29	B2	2	-0.51765 Hartree
30	A1	2	-0.49092 Hartree
31	E	2	-0.46512 Hartree
32	E	2	-0.46512 Hartree
33	B2	2	-0.46351 Hartree
34	E	2	-0.44109 Hartree
35	E	2	-0.44109 Hartree
36	A2	2	-0.42652 Hartree
37	A1	2	-0.42238 Hartree
38	E	2	-0.35529 Hartree
39	E	2	-0.35529 Hartree
40	A1	0	-0.14273 Hartree
41	A1	0	0.01709 Hartree
42	E	0	0.07480 Hartree
43	E	0	0.07480 Hartree
44	A1	0	0.28573 Hartree
45	A1	0	0.31869 Hartree
46	E	0	0.31883 Hartree
47	E	0	0.31883 Hartree
48	E	0	0.44052 Hartree
49	E	0	0.44052 Hartree
50	A1	0	0.44663 Hartree
51	B1	0	0.48480 Hartree
52	E	0	0.49233 Hartree
53	E	0	0.49233 Hartree
54	A1	0	0.56077 Hartree
55	A1	0	0.73791 Hartree
56	B2	0	0.81299 Hartree
57	B1	0	0.82868 Hartree
58	E	0	0.85458 Hartree
59	E	0	0.85458 Hartree
60	B2	0	0.87579 Hartree
61	B2	0	1.05341 Hartree
62	B1	0	1.06036 Hartree
63	E	0	1.10299 Hartree
64	E	0	1.10299 Hartree
65	A1	0	1.10608 Hartree
66	E	0	1.12256 Hartree
67	E	0	1.12256 Hartree
68	A1	0	1.12518 Hartree
69	B2	0	1.17401 Hartree
70	A1	0	1.18183 Hartree
71	E	0	1.31110 Hartree
72	E	0	1.31110 Hartree
73	A2	0	1.36591 Hartree
74	B2	0	1.43141 Hartree
75	E	0	1.44983 Hartree
76	E	0	1.44983 Hartree
77	A1	0	1.47243 Hartree
78	E	0	1.68265 Hartree
79	E	0	1.68265 Hartree
80	B2	0	1.68688 Hartree
81	B1	0	1.70028 Hartree
82	A1	0	1.73433 Hartree
83	E	0	1.78584 Hartree
84	E	0	1.78584 Hartree
85	B1	0	1.80607 Hartree
86	A2	0	1.81171 Hartree
87	B2	0	1.90164 Hartree
88	A1	0	1.92066 Hartree
89	B2	0	1.94448 Hartree
90	E	0	1.95159 Hartree
91	E	0	1.95159 Hartree
92	E	0	1.98791 Hartree
93	E	0	1.98791 Hartree
94	A2	0	2.00070 Hartree
95	E	0	2.00658 Hartree
96	E	0	2.00658 Hartree
97	B1	0	2.03562 Hartree
98	A1	0	2.07597 Hartree
99	E	0	2.08791 Hartree
100	E	0	2.08791 Hartree
101	A1	0	2.26450 Hartree
102	E	0	2.47734 Hartree
103	E	0	2.47734 Hartree
104	A1	0	2.54683 Hartree
105	A1	0	2.82300 Hartree
106	B2	0	2.97947 Hartree
107	B2	0	3.85852 Hartree
108	A1	0	4.14070 Hartree
109	A1	0	4.22275 Hartree
110	A1	0	4.45550 Hartree
111	E	0	4.95444 Hartree
112	E	0	4.95444 Hartree
113	A1	0	5.87614 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	S	2.48902
2	F	-0.46572
3	F	-0.46817
4	F	-0.46817
5	Cl	-0.15063
6	F	-0.46817
7	F	-0.46817

Natural Atomic Orbitals

Display Range		- / 113
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1s)	1.999999679	-88.583054826 Hartree
2	S1 Cor(2s)	1.999986138	-9.049813639 Hartree
3	S1 Val(3s)	1.171492508	-0.650709344 Hartree
4	S1 Ryd(4s)	0.003951023	0.892733279 Hartree
5	S1 Ryd(5s)	0.000021101	4.043217402 Hartree
6	S1 Cor(2p)	1.999984525	-6.283379563 Hartree
7	S1 Val(3p)	0.646456695	-0.231619241 Hartree
8	S1 Ryd(4p)	0.017322853	0.410738082 Hartree
9	S1 Cor(2p)	1.999984525	-6.283379563 Hartree
10	S1 Val(3p)	0.646456695	-0.231619241 Hartree
11	S1 Ryd(4p)	0.017322853	0.410738082 Hartree
12	S1 Cor(2p)	1.999984774	-6.281580419 Hartree
13	S1 Val(3p)	0.838616255	-0.305499094 Hartree
14	S1 Ryd(4p)	0.013481787	0.454481458 Hartree
15	S1 Ryd(3d)	0.025173510	0.671421816 Hartree
16	S1 Ryd(3d)	0.023093962	0.644799330 Hartree
17	S1 Ryd(3d)	0.023093962	0.644799330 Hartree
18	S1 Ryd(3d)	0.037502278	1.018301387 Hartree
19	S1 Ryd(3d)	0.047051295	0.919302562 Hartree
20	F2 Cor(1s)	1.999998891	-24.764762043 Hartree
21	F2 Val(2s)	1.913311156	-1.144506885 Hartree
22	F2 Ryd(3s)	0.001508752	2.405846977 Hartree
23	F2 Ryd(4s)	0.000248197	3.278628600 Hartree
24	F2 Val(2p)	1.959792891	-0.466291787 Hartree
25	F2 Ryd(3p)	0.000471073	1.359295193 Hartree
26	F2 Val(2p)	1.959792891	-0.466291787 Hartree
27	F2 Ryd(3p)	0.000471073	1.359295193 Hartree
28	F2 Val(2p)	1.620282015	-0.489930546 Hartree
29	F2 Ryd(3p)	0.000234796	2.059851963 Hartree
30	F2 Ryd(3d)	0.000074715	1.776470535 Hartree
31	F2 Ryd(3d)	0.002625515	1.861169670 Hartree
32	F2 Ryd(3d)	0.002625515	1.861169670 Hartree
33	F2 Ryd(3d)	0.000073979	1.831053058 Hartree
34	F2 Ryd(3d)	0.004205764	2.268318637 Hartree
35	F3 Cor(1s)	1.999998963	-24.765314491 Hartree
36	F3 Val(2s)	1.916716892	-1.146232321 Hartree
37	F3 Ryd(3s)	0.001100350	2.227673426 Hartree
38	F3 Ryd(4s)	0.000259474	3.660543869 Hartree
39	F3 Val(2p)	1.958219033	-0.466823480 Hartree
40	F3 Ryd(3p)	0.000418776	1.344431360 Hartree
41	F3 Val(2p)	1.620231740	-0.489848792 Hartree
42	F3 Ryd(3p)	0.000260730	1.992383954 Hartree
43	F3 Val(2p)	1.961560995	-0.467973852 Hartree
44	F3 Ryd(3p)	0.000349476	1.347077680 Hartree
45	F3 Ryd(3d)	0.002499042	1.855105544 Hartree
46	F3 Ryd(3d)	0.000063147	1.775372361 Hartree
47	F3 Ryd(3d)	0.002524313	1.857114639 Hartree
48	F3 Ryd(3d)	0.002956259	2.161270639 Hartree
49	F3 Ryd(3d)	0.001009160	1.937480616 Hartree
50	F4 Cor(1s)	1.999998963	-24.765314491 Hartree
51	F4 Val(2s)	1.916716892	-1.146232321 Hartree
52	F4 Ryd(3s)	0.001100350	2.227673425 Hartree
53	F4 Ryd(4s)	0.000259474	3.660543869 Hartree
54	F4 Val(2p)	1.620231740	-0.489848792 Hartree
55	F4 Ryd(3p)	0.000260730	1.992383954 Hartree
56	F4 Val(2p)	1.958219033	-0.466823480 Hartree
57	F4 Ryd(3p)	0.000418776	1.344431360 Hartree
58	F4 Val(2p)	1.961560995	-0.467973852 Hartree
59	F4 Ryd(3p)	0.000349476	1.347077680 Hartree
60	F4 Ryd(3d)	0.002499042	1.855105544 Hartree
61	F4 Ryd(3d)	0.002524313	1.857114639 Hartree
62	F4 Ryd(3d)	0.000063147	1.775372361 Hartree
63	F4 Ryd(3d)	0.002956259	2.161270639 Hartree
64	F4 Ryd(3d)	0.001009160	1.937480616 Hartree
65	Cl5 Cor(1s)	1.999999994	-101.508448000 Hartree
66	Cl5 Cor(2s)	1.999994925	-9.583921377 Hartree
67	Cl5 Val(3s)	1.933603872	-0.807393027 Hartree
68	Cl5 Ryd(4s)	0.000546476	0.911760331 Hartree
69	Cl5 Ryd(5s)	0.000006238	4.096224538 Hartree
70	Cl5 Cor(2p)	1.999997543	-7.258847371 Hartree
71	Cl5 Val(3p)	1.972963760	-0.359781974 Hartree
72	Cl5 Ryd(4p)	0.000559144	0.487450580 Hartree
73	Cl5 Cor(2p)	1.999997543	-7.258847371 Hartree
74	Cl5 Val(3p)	1.972963760	-0.359781974 Hartree
75	Cl5 Ryd(4p)	0.000559144	0.487450580 Hartree
76	Cl5 Cor(2p)	1.999988985	-7.271205679 Hartree
77	Cl5 Val(3p)	1.257707260	-0.348626396 Hartree
78	Cl5 Ryd(4p)	0.001229978	0.551762381 Hartree
79	Cl5 Ryd(3d)	0.000032523	0.828825734 Hartree
80	Cl5 Ryd(3d)	0.001582481	0.901113239 Hartree
81	Cl5 Ryd(3d)	0.001582481	0.901113239 Hartree
82	Cl5 Ryd(3d)	0.000154256	0.835755297 Hartree
83	Cl5 Ryd(3d)	0.007162607	1.059992438 Hartree
84	F6 Cor(1s)	1.999998963	-24.765314491 Hartree
85	F6 Val(2s)	1.916716892	-1.146232321 Hartree
86	F6 Ryd(3s)	0.001100350	2.227673426 Hartree
87	F6 Ryd(4s)	0.000259474	3.660543869 Hartree
88	F6 Val(2p)	1.620231740	-0.489848792 Hartree
89	F6 Ryd(3p)	0.000260730	1.992383954 Hartree
90	F6 Val(2p)	1.958219033	-0.466823480 Hartree
91	F6 Ryd(3p)	0.000418776	1.344431360 Hartree
92	F6 Val(2p)	1.961560995	-0.467973852 Hartree
93	F6 Ryd(3p)	0.000349476	1.347077680 Hartree
94	F6 Ryd(3d)	0.002499042	1.855105544 Hartree
95	F6 Ryd(3d)	0.002524313	1.857114639 Hartree
96	F6 Ryd(3d)	0.000063147	1.775372361 Hartree
97	F6 Ryd(3d)	0.002956259	2.161270639 Hartree
98	F6 Ryd(3d)	0.001009160	1.937480616 Hartree
99	F7 Cor(1s)	1.999998963	-24.765314491 Hartree
100	F7 Val(2s)	1.916716892	-1.146232321 Hartree
101	F7 Ryd(3s)	0.001100350	2.227673426 Hartree
102	F7 Ryd(4s)	0.000259474	3.660543869 Hartree
103	F7 Val(2p)	1.958219033	-0.466823480 Hartree
104	F7 Ryd(3p)	0.000418776	1.344431360 Hartree
105	F7 Val(2p)	1.620231740	-0.489848792 Hartree
106	F7 Ryd(3p)	0.000260730	1.992383954 Hartree
107	F7 Val(2p)	1.961560995	-0.467973852 Hartree
108	F7 Ryd(3p)	0.000349476	1.347077680 Hartree
109	F7 Ryd(3d)	0.002499042	1.855105544 Hartree
110	F7 Ryd(3d)	0.000063147	1.775372361 Hartree
111	F7 Ryd(3d)	0.002524313	1.857114639 Hartree
112	F7 Ryd(3d)	0.002956259	2.161270639 Hartree
113	F7 Ryd(3d)	0.001009160	1.937480616 Hartree

Natural Hybrid Orbitals

Display Range		- / 113
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)S1 s(100.00%)	1.999999679	-88.583054826 Hartree
2	CR(2)S1 s(100.00%)	1.999986138	-9.049813639 Hartree
3	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999984525	-6.283379563 Hartree
4	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999984525	-6.283379563 Hartree
5	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999984774	-6.281580419 Hartree
6	CR(1)F2 s(100.00%)	1.999998891	-24.764762043 Hartree
7	CR(1)F3 s(100.00%)	1.999998963	-24.765314491 Hartree
8	CR(1)F4 s(100.00%)	1.999998963	-24.765314491 Hartree
9	CR(1)Cl5 s(100.00%)	1.999999994	-101.508448000 Hartree
10	CR(2)Cl5 s(100.00%)	1.999994925	-9.583921377 Hartree
11	CR(3)Cl5 s(0.00%)p1.00(100.00%)	1.999997543	-7.258847371 Hartree
12	CR(4)Cl5 s(0.00%)p1.00(100.00%)	1.999997543	-7.258847371 Hartree
13	CR(5)Cl5 s(0.00%)p1.00(100.00%)	1.999988985	-7.271205679 Hartree
14	CR(1)F6 s(100.00%)	1.999998963	-24.765314491 Hartree
15	CR(1)F7 s(100.00%)	1.999998963	-24.765314491 Hartree
16	LP(1)F2 s(82.93%)p0.21(17.06%)d0.00(0.00%)	1.988719457	-1.011771485 Hartree
17	LP(2)F2 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.962261505	-0.467946533 Hartree
18	LP(3)F2 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.962261505	-0.467946533 Hartree
19	LP(1)F3 s(83.64%)p0.20(16.36%)d0.00(0.00%)	1.985266875	-1.018811979 Hartree
20	LP(2)F3 s(0.52%)p99.99(99.36%)d0.24(0.12%)	1.963916140	-0.472924690 Hartree
21	LP(3)F3 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.960567867	-0.468408865 Hartree
22	LP(1)F4 s(83.64%)p0.20(16.36%)d0.00(0.00%)	1.985266875	-1.018811979 Hartree
23	LP(2)F4 s(0.52%)p99.99(99.36%)d0.24(0.12%)	1.963916140	-0.472924690 Hartree
24	LP(3)F4 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.960567867	-0.468408865 Hartree
25	LP(1)Cl5 s(92.74%)p0.08(7.26%)d0.00(0.00%)	1.990874357	-0.779310097 Hartree
26	LP(2)Cl5 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.973959044	-0.360073450 Hartree
27	LP(3)Cl5 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.973959044	-0.360073450 Hartree
28	LP(4)Cl5 s(7.24%)p12.74(92.19%)d0.08(0.57%)	1.208556538	-0.369950368 Hartree
29	LP(1)F6 s(83.64%)p0.20(16.36%)d0.00(0.00%)	1.985266875	-1.018811979 Hartree
30	LP(2)F6 s(0.52%)p99.99(99.36%)d0.24(0.12%)	1.963916140	-0.472924690 Hartree
31	LP(3)F6 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.960567867	-0.468408865 Hartree
32	LP(1)F7 s(83.64%)p0.20(16.36%)d0.00(0.00%)	1.985266875	-1.018811979 Hartree
33	LP(2)F7 s(0.52%)p99.99(99.36%)d0.24(0.12%)	1.963916140	-0.472924690 Hartree
34	LP(3)F7 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.960567867	-0.468408865 Hartree
35	BD(1)S1(F2) 1s(9.25%)p9.40(86.91%)d0.42(3.84%)	0.748611407	-0.245283827 Hartree
36	BD(1)F2(S1) 2s(17.04%)p4.85(82.70%)d0.02(0.26%)	1.548975827	-0.624993475 Hartree
37	BD(1)S1(F3) 1s(22.57%)p2.30(51.97%)d1.13(25.46%)	0.628148093	-0.012974018 Hartree
38	BD(1)F3(S1) 3s(15.82%)p5.30(83.93%)d0.02(0.24%)	1.555599327	-0.616488552 Hartree
39	BD(1)S1(F4) 1s(22.57%)p2.30(51.97%)d1.13(25.46%)	0.628148093	-0.012974018 Hartree
40	BD(1)F4(S1) 4s(15.82%)p5.30(83.93%)d0.02(0.24%)	1.555599327	-0.616488552 Hartree
41	BD(1)S1(F6) 1s(22.57%)p2.30(51.97%)d1.13(25.46%)	0.628148093	-0.012974018 Hartree
42	BD(1)F6(S1) 6s(15.82%)p5.30(83.93%)d0.02(0.24%)	1.555599327	-0.616488552 Hartree
43	BD(1)S1(F7) 1s(22.57%)p2.30(51.97%)d1.13(25.46%)	0.628148093	-0.012974018 Hartree
44	BD(1)F7(S1) 7s(15.82%)p5.30(83.93%)d0.02(0.24%)	1.555599327	-0.616488552 Hartree
45	RY(1)S1 s(0.85%)p7.18(6.10%)d99.99(93.05%)	0.124120593	0.809282376 Hartree
46	RY(2)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.025173510	0.671421816 Hartree
47	RY(3)S1 s(0.00%)p1.00(0.25%)d99.99(99.75%)	0.023113048	0.642029748 Hartree
48	RY(4)S1 s(0.00%)p1.00(0.25%)d99.99(99.75%)	0.023113048	0.642029748 Hartree
49	RY(5)S1 s(0.00%)p1.00(99.75%)d0.00(0.25%)	0.018928282	0.411470171 Hartree
50	RY(6)S1 s(0.00%)p1.00(99.75%)d0.00(0.25%)	0.018928282	0.411470171 Hartree
51	RY(7)S1 s(7.34%)p12.53(92.00%)d0.09(0.65%)	0.014597924	0.457636450 Hartree
52	RY(8)S1 s(92.35%)p0.08(7.08%)d0.01(0.57%)	0.001855295	0.943401834 Hartree
53	RY(9)S1 s(99.94%)p0.00(0.03%)d0.00(0.03%)	0.000003019	3.999523389 Hartree
54	RY(1)F2 s(91.85%)p0.08(7.39%)d0.01(0.76%)	0.001678109	2.791331548 Hartree
55	RY(2)F2 s(0.00%)p1.00(77.71%)d0.29(22.29%)	0.000596933	1.560898879 Hartree
56	RY(3)F2 s(0.00%)p1.00(77.71%)d0.29(22.29%)	0.000596933	1.560898879 Hartree
57	RY(4)F2 s(60.69%)p0.41(24.68%)d0.24(14.63%)	0.000405519	2.568379677 Hartree
58	RY(5)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000074715	1.776470535 Hartree
59	RY(6)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000073979	1.831053058 Hartree
60	RY(7)F2 s(0.00%)p1.00(22.42%)d3.46(77.58%)	0.000031041	1.661220728 Hartree
61	RY(8)F2 s(0.00%)p1.00(22.42%)d3.46(77.58%)	0.000031041	1.661220728 Hartree
62	RY(9)F2 s(7.26%)p1.66(12.04%)d11.12(80.70%)	0.000007837	1.937275194 Hartree
63	RY(10)F2 s(40.22%)p1.40(56.13%)d0.09(3.65%)	0.000003931	2.717987287 Hartree
64	RY(1)F3 s(80.17%)p0.23(18.49%)d0.02(1.35%)	0.001321891	2.641153182 Hartree
65	RY(2)F3 s(0.00%)p1.00(76.27%)d0.31(23.73%)	0.000539358	1.546988582 Hartree
66	RY(3)F3 s(31.42%)p1.56(49.10%)d0.62(19.48%)	0.000432597	2.134920869 Hartree
67	RY(4)F3 s(45.73%)p0.72(32.79%)d0.47(21.49%)	0.000293130	2.368135816 Hartree
68	RY(5)F3 s(4.16%)p2.23(9.28%)d20.79(86.56%)	0.000076608	2.051304122 Hartree
69	RY(6)F3 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000061657	1.775505965 Hartree
70	RY(7)F3 s(0.12%)p99.99(20.95%)d99.99(78.93%)	0.000038257	1.719228715 Hartree
71	RY(8)F3 s(0.00%)p1.00(23.60%)d3.24(76.40%)	0.000031114	1.654000102 Hartree
72	RY(9)F3 s(9.23%)p3.44(31.80%)d6.39(58.96%)	0.000016527	1.565182257 Hartree
73	RY(10)F3 s(29.20%)p1.30(37.93%)d1.13(32.87%)	0.000008034	2.707790117 Hartree
74	RY(1)F4 s(80.17%)p0.23(18.49%)d0.02(1.35%)	0.001321891	2.641153182 Hartree
75	RY(2)F4 s(0.00%)p1.00(76.27%)d0.31(23.73%)	0.000539358	1.546988582 Hartree
76	RY(3)F4 s(31.42%)p1.56(49.10%)d0.62(19.48%)	0.000432597	2.134920868 Hartree
77	RY(4)F4 s(45.73%)p0.72(32.79%)d0.47(21.49%)	0.000293130	2.368135815 Hartree
78	RY(5)F4 s(4.16%)p2.23(9.28%)d20.79(86.56%)	0.000076608	2.051304122 Hartree
79	RY(6)F4 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000061657	1.775505965 Hartree
80	RY(7)F4 s(0.12%)p99.99(20.95%)d99.99(78.93%)	0.000038257	1.719228715 Hartree
81	RY(8)F4 s(0.00%)p1.00(23.60%)d3.24(76.40%)	0.000031114	1.654000102 Hartree
82	RY(9)F4 s(9.23%)p3.44(31.80%)d6.39(58.96%)	0.000016527	1.565182257 Hartree
83	RY(10)F4 s(29.20%)p1.30(37.93%)d1.13(32.87%)	0.000008034	2.707790118 Hartree
84	RY(1)Cl5 s(0.00%)p1.00(26.98%)d2.71(73.02%)	0.000918314	0.872540209 Hartree
85	RY(2)Cl5 s(0.00%)p1.00(26.98%)d2.71(73.02%)	0.000918314	0.872540209 Hartree
86	RY(3)Cl5 s(36.14%)p0.93(33.63%)d0.84(30.23%)	0.000707123	0.607137407 Hartree
87	RY(4)Cl5 s(0.00%)p1.00(73.06%)d0.37(26.94%)	0.000228027	0.516315087 Hartree
88	RY(5)Cl5 s(0.00%)p1.00(73.06%)d0.37(26.94%)	0.000228027	0.516315087 Hartree
89	RY(6)Cl5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000154256	0.835755297 Hartree
90	RY(7)Cl5 s(56.71%)p0.73(41.65%)d0.03(1.64%)	0.000102025	0.599793733 Hartree
91	RY(8)Cl5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000032523	0.828825734 Hartree
92	RY(9)Cl5 s(11.00%)p2.04(22.44%)d6.05(66.56%)	0.000016083	1.365385016 Hartree
93	RY(10)Cl5 s(96.17%)p0.03(2.83%)d0.01(0.99%)	0.000000306	4.040664573 Hartree
94	RY(1)F6 s(80.17%)p0.23(18.49%)d0.02(1.35%)	0.001321891	2.641153182 Hartree
95	RY(2)F6 s(0.00%)p1.00(76.27%)d0.31(23.73%)	0.000539358	1.546988582 Hartree
96	RY(3)F6 s(31.42%)p1.56(49.10%)d0.62(19.48%)	0.000432597	2.134920869 Hartree
97	RY(4)F6 s(45.73%)p0.72(32.79%)d0.47(21.49%)	0.000293130	2.368135815 Hartree
98	RY(5)F6 s(4.16%)p2.23(9.28%)d20.79(86.56%)	0.000076608	2.051304122 Hartree
99	RY(6)F6 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000061657	1.775505965 Hartree
100	RY(7)F6 s(0.12%)p99.99(20.95%)d99.99(78.93%)	0.000038257	1.719228715 Hartree
101	RY(8)F6 s(0.00%)p1.00(23.60%)d3.24(76.40%)	0.000031114	1.654000102 Hartree
102	RY(9)F6 s(9.23%)p3.44(31.80%)d6.39(58.96%)	0.000016527	1.565182257 Hartree
103	RY(10)F6 s(29.20%)p1.30(37.93%)d1.13(32.87%)	0.000008034	2.707790117 Hartree
104	RY(1)F7 s(80.17%)p0.23(18.49%)d0.02(1.35%)	0.001321891	2.641153182 Hartree
105	RY(2)F7 s(0.00%)p1.00(76.27%)d0.31(23.73%)	0.000539358	1.546988582 Hartree
106	RY(3)F7 s(31.42%)p1.56(49.10%)d0.62(19.48%)	0.000432597	2.134920869 Hartree
107	RY(4)F7 s(45.73%)p0.72(32.79%)d0.47(21.49%)	0.000293130	2.368135816 Hartree
108	RY(5)F7 s(4.16%)p2.23(9.28%)d20.79(86.56%)	0.000076608	2.051304122 Hartree
109	RY(6)F7 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000061657	1.775505965 Hartree
110	RY(7)F7 s(0.12%)p99.99(20.95%)d99.99(78.93%)	0.000038257	1.719228715 Hartree
111	RY(8)F7 s(0.00%)p1.00(23.60%)d3.24(76.40%)	0.000031114	1.654000102 Hartree
112	RY(9)F7 s(9.23%)p3.44(31.80%)d6.39(58.96%)	0.000016527	1.565182257 Hartree
113	RY(10)F7 s(29.20%)p1.30(37.93%)d1.13(32.87%)	0.000008034	2.707790117 Hartree

Natural Bond Orbitals

Display Range		- / 113
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)S1	2346	1.999999679	-88.583054826 Hartree
2	CR(2)S1	2347	1.999986138	-9.049813639 Hartree
3	CR(3)S1	2348	1.999984525	-6.283379563 Hartree
4	CR(4)S1	2349	1.999984525	-6.283379563 Hartree
5	CR(5)S1	2350	1.999984774	-6.281580419 Hartree
6	CR(1)F2	2351	1.999998891	-24.764762043 Hartree
7	CR(1)F3	2352	1.999998963	-24.765314491 Hartree
8	CR(1)F4	2353	1.999998963	-24.765314491 Hartree
9	CR(1)Cl5	2354	1.999999994	-101.508448000 Hartree
10	CR(2)Cl5	2355	1.999994925	-9.583921377 Hartree
11	CR(3)Cl5	2356	1.999997543	-7.258847371 Hartree
12	CR(4)Cl5	2357	1.999997543	-7.258847371 Hartree
13	CR(5)Cl5	2358	1.999988985	-7.271205679 Hartree
14	CR(1)F6	2359	1.999998963	-24.765314491 Hartree
15	CR(1)F7	2360	1.999998963	-24.765314491 Hartree
16	LP(1)F2	2361	1.988719457	-1.011771485 Hartree
17	LP(2)F2	2362	1.962261505	-0.467946533 Hartree
18	LP(3)F2	2363	1.962261505	-0.467946533 Hartree
19	LP(1)F3	2364	1.985266875	-1.018811979 Hartree
20	LP(2)F3	2365	1.963916140	-0.472924690 Hartree
21	LP(3)F3	2366	1.960567867	-0.468408865 Hartree
22	LP(1)F4	2367	1.985266875	-1.018811979 Hartree
23	LP(2)F4	2368	1.963916140	-0.472924690 Hartree
24	LP(3)F4	2369	1.960567867	-0.468408865 Hartree
25	LP(1)Cl5	2370	1.990874357	-0.779310097 Hartree
26	LP(2)Cl5	2371	1.973959044	-0.360073450 Hartree
27	LP(3)Cl5	2372	1.973959044	-0.360073450 Hartree
28	LP(4)Cl5	2373	1.208556538	-0.369950368 Hartree
29	LP(1)F6	2374	1.985266875	-1.018811979 Hartree
30	LP(2)F6	2375	1.963916140	-0.472924690 Hartree
31	LP(3)F6	2376	1.960567867	-0.468408865 Hartree
32	LP(1)F7	2377	1.985266875	-1.018811979 Hartree
33	LP(2)F7	2378	1.963916140	-0.472924690 Hartree
34	LP(3)F7	2379	1.960567867	-0.468408865 Hartree
35	BD(1)S1-F2	2380, 2381	1.961359299	-0.868066196 Hartree
36	BD(1)S1-F3	2382, 2383	1.904061952	-0.802721490 Hartree
37	BD(1)S1-F4	2384, 2385	1.904061952	-0.802721490 Hartree
38	BD(1)S1-F6	2386, 2387	1.904061952	-0.802721490 Hartree
39	BD(1)S1-F7	2388, 2389	1.904061952	-0.802721490 Hartree
40	BD*(1)S1-F2		0.336227935	-0.002211105 Hartree
41	BD*(1)S1-F3		0.279685468	0.173258921 Hartree
42	BD*(1)S1-F4		0.279685468	0.173258921 Hartree
43	BD*(1)S1-F6		0.279685468	0.173258921 Hartree
44	BD*(1)S1-F7		0.279685468	0.173258921 Hartree
45	RY(1)S1	2390	0.124120593	0.809282376 Hartree
46	RY(2)S1	2391	0.025173510	0.671421816 Hartree
47	RY(3)S1	2392	0.023113048	0.642029748 Hartree
48	RY(4)S1	2393	0.023113048	0.642029748 Hartree
49	RY(5)S1	2394	0.018928282	0.411470171 Hartree
50	RY(6)S1	2395	0.018928282	0.411470171 Hartree
51	RY(7)S1	2396	0.014597924	0.457636450 Hartree
52	RY(8)S1	2397	0.001855295	0.943401834 Hartree
53	RY(9)S1	2398	0.000003019	3.999523389 Hartree
54	RY(1)F2	2399	0.001678109	2.791331548 Hartree
55	RY(2)F2	2400	0.000596933	1.560898879 Hartree
56	RY(3)F2	2401	0.000596933	1.560898879 Hartree
57	RY(4)F2	2402	0.000405519	2.568379677 Hartree
58	RY(5)F2	2403	0.000074715	1.776470535 Hartree
59	RY(6)F2	2404	0.000073979	1.831053058 Hartree
60	RY(7)F2	2405	0.000031041	1.661220728 Hartree
61	RY(8)F2	2406	0.000031041	1.661220728 Hartree
62	RY(9)F2	2407	0.000007837	1.937275194 Hartree
63	RY(10)F2	2408	0.000003931	2.717987287 Hartree
64	RY(1)F3	2409	0.001321891	2.641153182 Hartree
65	RY(2)F3	2410	0.000539358	1.546988582 Hartree
66	RY(3)F3	2411	0.000432597	2.134920869 Hartree
67	RY(4)F3	2412	0.000293130	2.368135816 Hartree
68	RY(5)F3	2413	0.000076608	2.051304122 Hartree
69	RY(6)F3	2414	0.000061657	1.775505965 Hartree
70	RY(7)F3	2415	0.000038257	1.719228715 Hartree
71	RY(8)F3	2416	0.000031114	1.654000102 Hartree
72	RY(9)F3	2417	0.000016527	1.565182257 Hartree
73	RY(10)F3	2418	0.000008034	2.707790117 Hartree
74	RY(1)F4	2419	0.001321891	2.641153182 Hartree
75	RY(2)F4	2420	0.000539358	1.546988582 Hartree
76	RY(3)F4	2421	0.000432597	2.134920868 Hartree
77	RY(4)F4	2422	0.000293130	2.368135815 Hartree
78	RY(5)F4	2423	0.000076608	2.051304122 Hartree
79	RY(6)F4	2424	0.000061657	1.775505965 Hartree
80	RY(7)F4	2425	0.000038257	1.719228715 Hartree
81	RY(8)F4	2426	0.000031114	1.654000102 Hartree
82	RY(9)F4	2427	0.000016527	1.565182257 Hartree
83	RY(10)F4	2428	0.000008034	2.707790118 Hartree
84	RY(1)Cl5	2429	0.000918314	0.872540209 Hartree
85	RY(2)Cl5	2430	0.000918314	0.872540209 Hartree
86	RY(3)Cl5	2431	0.000707123	0.607137407 Hartree
87	RY(4)Cl5	2432	0.000228027	0.516315087 Hartree
88	RY(5)Cl5	2433	0.000228027	0.516315087 Hartree
89	RY(6)Cl5	2434	0.000154256	0.835755297 Hartree
90	RY(7)Cl5	2435	0.000102025	0.599793733 Hartree
91	RY(8)Cl5	2436	0.000032523	0.828825734 Hartree
92	RY(9)Cl5	2437	0.000016083	1.365385016 Hartree
93	RY(10)Cl5	2438	0.000000306	4.040664573 Hartree
94	RY(1)F6	2439	0.001321891	2.641153182 Hartree
95	RY(2)F6	2440	0.000539358	1.546988582 Hartree
96	RY(3)F6	2441	0.000432597	2.134920869 Hartree
97	RY(4)F6	2442	0.000293130	2.368135815 Hartree
98	RY(5)F6	2443	0.000076608	2.051304122 Hartree
99	RY(6)F6	2444	0.000061657	1.775505965 Hartree
100	RY(7)F6	2445	0.000038257	1.719228715 Hartree
101	RY(8)F6	2446	0.000031114	1.654000102 Hartree
102	RY(9)F6	2447	0.000016527	1.565182257 Hartree
103	RY(10)F6	2448	0.000008034	2.707790117 Hartree
104	RY(1)F7	2449	0.001321891	2.641153182 Hartree
105	RY(2)F7	2450	0.000539358	1.546988582 Hartree
106	RY(3)F7	2451	0.000432597	2.134920869 Hartree
107	RY(4)F7	2452	0.000293130	2.368135816 Hartree
108	RY(5)F7	2453	0.000076608	2.051304122 Hartree
109	RY(6)F7	2454	0.000061657	1.775505965 Hartree
110	RY(7)F7	2455	0.000038257	1.719228715 Hartree
111	RY(8)F7	2456	0.000031114	1.654000102 Hartree
112	RY(9)F7	2457	0.000016527	1.565182257 Hartree
113	RY(10)F7	2458	0.000008034	2.707790117 Hartree

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