WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	Cl4FP
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-2282.01874444 Hartree
Dipole Moment	0.7292 Debye
Server	batch (413478)
CPU time	72.1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	P	0.728827
2	Cl	-0.038832
3	Cl	-0.202275
4	Cl	-0.202275
5	F	-0.246613
6	Cl	-0.038832

Molecular Orbitals

Display Range		- / 110
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-101.60079 Hartree
2	B2	2	-101.60079 Hartree
3	A1	2	-101.55730 Hartree
4	B1	2	-101.55730 Hartree
5	A1	2	-77.34943 Hartree
6	A1	2	-24.77397 Hartree
7	B2	2	-9.52010 Hartree
8	A1	2	-9.52009 Hartree
9	B1	2	-9.47675 Hartree
10	A1	2	-9.47673 Hartree
11	B2	2	-7.28394 Hartree
12	A1	2	-7.28392 Hartree
13	B2	2	-7.27461 Hartree
14	A1	2	-7.27460 Hartree
15	A2	2	-7.27290 Hartree
16	B1	2	-7.27290 Hartree
17	A1	2	-7.24005 Hartree
18	B1	2	-7.24003 Hartree
19	B2	2	-7.23071 Hartree
20	A2	2	-7.23071 Hartree
21	A1	2	-7.23070 Hartree
22	B1	2	-7.23069 Hartree
23	A1	2	-6.79335 Hartree
24	A1	2	-4.95765 Hartree
25	B2	2	-4.95710 Hartree
26	B1	2	-4.95479 Hartree
27	A1	2	-1.27642 Hartree
28	A1	2	-0.94294 Hartree
29	B2	2	-0.88742 Hartree
30	B1	2	-0.85123 Hartree
31	A1	2	-0.83187 Hartree
32	A1	2	-0.67549 Hartree
33	A1	2	-0.56426 Hartree
34	B2	2	-0.54108 Hartree
35	B1	2	-0.53578 Hartree
36	B2	2	-0.47245 Hartree
37	B1	2	-0.46158 Hartree
38	A1	2	-0.40957 Hartree
39	A2	2	-0.40858 Hartree
40	A1	2	-0.38054 Hartree
41	B2	2	-0.37707 Hartree
42	B1	2	-0.36369 Hartree
43	A1	2	-0.33910 Hartree
44	B2	2	-0.33654 Hartree
45	B1	2	-0.32504 Hartree
46	A2	2	-0.31918 Hartree
47	A1	0	-0.14417 Hartree
48	B2	0	-0.03833 Hartree
49	A1	0	-0.02830 Hartree
50	B1	0	-0.01094 Hartree
51	B2	0	0.22592 Hartree
52	A1	0	0.23921 Hartree
53	B1	0	0.28067 Hartree
54	A1	0	0.28253 Hartree
55	B2	0	0.33306 Hartree
56	A1	0	0.34109 Hartree
57	A2	0	0.35951 Hartree
58	B1	0	0.39473 Hartree
59	A1	0	0.39684 Hartree
60	B1	0	0.42095 Hartree
61	A1	0	0.42635 Hartree
62	B2	0	0.44347 Hartree
63	A1	0	0.44847 Hartree
64	B1	0	0.46476 Hartree
65	B2	0	0.46874 Hartree
66	A2	0	0.48493 Hartree
67	A1	0	0.49694 Hartree
68	A2	0	0.51847 Hartree
69	B1	0	0.52808 Hartree
70	B2	0	0.54189 Hartree
71	A1	0	0.55554 Hartree
72	B2	0	0.61539 Hartree
73	A1	0	0.61697 Hartree
74	B1	0	0.70452 Hartree
75	A1	0	0.71162 Hartree
76	A2	0	0.81236 Hartree
77	B1	0	0.81504 Hartree
78	B2	0	0.81755 Hartree
79	B2	0	0.82322 Hartree
80	A2	0	0.83744 Hartree
81	B1	0	0.84767 Hartree
82	A1	0	0.85123 Hartree
83	A1	0	0.86149 Hartree
84	B2	0	0.88111 Hartree
85	A2	0	0.89120 Hartree
86	B1	0	0.90042 Hartree
87	A1	0	0.90080 Hartree
88	B2	0	0.91613 Hartree
89	A2	0	0.93205 Hartree
90	B1	0	0.95306 Hartree
91	A1	0	0.97087 Hartree
92	A1	0	1.13124 Hartree
93	B1	0	1.13342 Hartree
94	B2	0	1.16724 Hartree
95	A1	0	1.22367 Hartree
96	A1	0	1.26767 Hartree
97	B1	0	1.34399 Hartree
98	B2	0	1.39261 Hartree
99	A1	0	1.73805 Hartree
100	A2	0	1.77224 Hartree
101	A1	0	1.84431 Hartree
102	B2	0	1.92253 Hartree
103	B1	0	1.92963 Hartree
104	A1	0	2.68680 Hartree
105	A1	0	3.30888 Hartree
106	A1	0	4.16438 Hartree
107	B2	0	4.19486 Hartree
108	A1	0	4.19847 Hartree
109	B1	0	4.28205 Hartree
110	A1	0	4.40770 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	P	1.45150
2	Cl	-0.17991
3	Cl	-0.28325
4	Cl	-0.28325
5	F	-0.52518
6	Cl	-0.17991

Natural Atomic Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	P1 Cor(1s)	1.999999939	-75.342899581 Hartree
2	P1 Cor(2s)	1.999991355	-8.799619027 Hartree
3	P1 Val(3s)	1.181912121	-0.536184904 Hartree
4	P1 Ryd(4s)	0.001897190	0.392108926 Hartree
5	P1 Ryd(5s)	0.000077262	3.171512139 Hartree
6	P1 Cor(2p)	1.999991943	-4.954736311 Hartree
7	P1 Val(3p)	0.837483441	-0.247074065 Hartree
8	P1 Ryd(4p)	0.012196344	0.370626960 Hartree
9	P1 Cor(2p)	1.999993750	-4.957062732 Hartree
10	P1 Val(3p)	0.763343683	-0.248843270 Hartree
11	P1 Ryd(4p)	0.018534171	0.292922142 Hartree
12	P1 Cor(2p)	1.999985790	-4.957606950 Hartree
13	P1 Val(3p)	0.592925991	-0.181404534 Hartree
14	P1 Ryd(4p)	0.017400579	0.330304028 Hartree
15	P1 Ryd(3d)	0.013578307	0.533314605 Hartree
16	P1 Ryd(3d)	0.014951996	0.585753831 Hartree
17	P1 Ryd(3d)	0.027822139	0.664397376 Hartree
18	P1 Ryd(3d)	0.041685742	0.656083850 Hartree
19	P1 Ryd(3d)	0.024728902	0.803731533 Hartree
20	Cl2 Cor(1s)	1.999999995	-101.534533824 Hartree
21	Cl2 Cor(2s)	1.999992941	-9.585888151 Hartree
22	Cl2 Val(3s)	1.900596772	-0.804543366 Hartree
23	Cl2 Ryd(4s)	0.002370227	0.628269450 Hartree
24	Cl2 Ryd(5s)	0.000014505	4.195555449 Hartree
25	Cl2 Cor(2p)	1.999996671	-7.272867866 Hartree
26	Cl2 Val(3p)	1.968674014	-0.370833349 Hartree
27	Cl2 Ryd(4p)	0.000717085	0.486261448 Hartree
28	Cl2 Cor(2p)	1.999993235	-7.281588933 Hartree
29	Cl2 Val(3p)	1.522442352	-0.372042725 Hartree
30	Cl2 Ryd(4p)	0.001152742	0.500662740 Hartree
31	Cl2 Cor(2p)	1.999994886	-7.276924368 Hartree
32	Cl2 Val(3p)	1.772706997	-0.371503420 Hartree
33	Cl2 Ryd(4p)	0.000434520	0.492873057 Hartree
34	Cl2 Ryd(3d)	0.001408353	0.839377238 Hartree
35	Cl2 Ryd(3d)	0.000521929	0.822100022 Hartree
36	Cl2 Ryd(3d)	0.004142936	0.903208055 Hartree
37	Cl2 Ryd(3d)	0.003433405	0.887206678 Hartree
38	Cl2 Ryd(3d)	0.001314060	0.838945350 Hartree
39	Cl3 Cor(1s)	1.999999994	-101.495504492 Hartree
40	Cl3 Cor(2s)	1.999992522	-9.538119786 Hartree
41	Cl3 Val(3s)	1.913523377	-0.771807910 Hartree
42	Cl3 Ryd(4s)	0.001428244	0.591291107 Hartree
43	Cl3 Ryd(5s)	0.000014692	4.240372604 Hartree
44	Cl3 Cor(2p)	1.999992623	-7.239995690 Hartree
45	Cl3 Val(3p)	1.436550621	-0.333494866 Hartree
46	Cl3 Ryd(4p)	0.001110024	0.543259789 Hartree
47	Cl3 Cor(2p)	1.999997233	-7.230683834 Hartree
48	Cl3 Val(3p)	1.964916142	-0.339058281 Hartree
49	Cl3 Ryd(4p)	0.000505960	0.493709017 Hartree
50	Cl3 Cor(2p)	1.999997321	-7.230716962 Hartree
51	Cl3 Val(3p)	1.955995203	-0.337769482 Hartree
52	Cl3 Ryd(4p)	0.000545133	0.489699017 Hartree
53	Cl3 Ryd(3d)	0.001347230	0.862967985 Hartree
54	Cl3 Ryd(3d)	0.001474925	0.865478751 Hartree
55	Cl3 Ryd(3d)	0.000104278	0.860186798 Hartree
56	Cl3 Ryd(3d)	0.004260385	0.942125510 Hartree
57	Cl3 Ryd(3d)	0.001495968	0.883939689 Hartree
58	Cl4 Cor(1s)	1.999999994	-101.495504492 Hartree
59	Cl4 Cor(2s)	1.999992522	-9.538119786 Hartree
60	Cl4 Val(3s)	1.913523377	-0.771807910 Hartree
61	Cl4 Ryd(4s)	0.001428244	0.591291107 Hartree
62	Cl4 Ryd(5s)	0.000014692	4.240372604 Hartree
63	Cl4 Cor(2p)	1.999992623	-7.239995690 Hartree
64	Cl4 Val(3p)	1.436550621	-0.333494866 Hartree
65	Cl4 Ryd(4p)	0.001110024	0.543259789 Hartree
66	Cl4 Cor(2p)	1.999997233	-7.230683834 Hartree
67	Cl4 Val(3p)	1.964916142	-0.339058281 Hartree
68	Cl4 Ryd(4p)	0.000505960	0.493709017 Hartree
69	Cl4 Cor(2p)	1.999997321	-7.230716962 Hartree
70	Cl4 Val(3p)	1.955995203	-0.337769482 Hartree
71	Cl4 Ryd(4p)	0.000545133	0.489699017 Hartree
72	Cl4 Ryd(3d)	0.001347230	0.862967985 Hartree
73	Cl4 Ryd(3d)	0.001474925	0.865478751 Hartree
74	Cl4 Ryd(3d)	0.000104278	0.860186798 Hartree
75	Cl4 Ryd(3d)	0.004260385	0.942125510 Hartree
76	Cl4 Ryd(3d)	0.001495968	0.883939689 Hartree
77	F5 Cor(1s)	1.999998861	-24.773908984 Hartree
78	F5 Val(2s)	1.899646387	-1.145478711 Hartree
79	F5 Ryd(3s)	0.002411632	1.702070731 Hartree
80	F5 Ryd(4s)	0.000063162	3.951195745 Hartree
81	F5 Val(2p)	1.966533986	-0.476308177 Hartree
82	F5 Ryd(3p)	0.000435776	1.304525762 Hartree
83	F5 Val(2p)	1.898897366	-0.475017988 Hartree
84	F5 Ryd(3p)	0.000104292	1.329911939 Hartree
85	F5 Val(2p)	1.747101390	-0.521643578 Hartree
86	F5 Ryd(3p)	0.000307220	1.734887437 Hartree
87	F5 Ryd(3d)	0.000026555	1.766441419 Hartree
88	F5 Ryd(3d)	0.002535157	1.864374467 Hartree
89	F5 Ryd(3d)	0.002666650	1.856391169 Hartree
90	F5 Ryd(3d)	0.000049444	1.797188044 Hartree
91	F5 Ryd(3d)	0.004402472	2.289412763 Hartree
92	Cl6 Cor(1s)	1.999999995	-101.534533824 Hartree
93	Cl6 Cor(2s)	1.999992941	-9.585888151 Hartree
94	Cl6 Val(3s)	1.900596772	-0.804543366 Hartree
95	Cl6 Ryd(4s)	0.002370227	0.628269450 Hartree
96	Cl6 Ryd(5s)	0.000014505	4.195555449 Hartree
97	Cl6 Cor(2p)	1.999996671	-7.272867866 Hartree
98	Cl6 Val(3p)	1.968674014	-0.370833349 Hartree
99	Cl6 Ryd(4p)	0.000717085	0.486261448 Hartree
100	Cl6 Cor(2p)	1.999993235	-7.281588933 Hartree
101	Cl6 Val(3p)	1.522442352	-0.372042725 Hartree
102	Cl6 Ryd(4p)	0.001152742	0.500662740 Hartree
103	Cl6 Cor(2p)	1.999994886	-7.276924368 Hartree
104	Cl6 Val(3p)	1.772706997	-0.371503420 Hartree
105	Cl6 Ryd(4p)	0.000434520	0.492873057 Hartree
106	Cl6 Ryd(3d)	0.001408353	0.839377238 Hartree
107	Cl6 Ryd(3d)	0.000521929	0.822100022 Hartree
108	Cl6 Ryd(3d)	0.004142936	0.903208055 Hartree
109	Cl6 Ryd(3d)	0.003433405	0.887206678 Hartree
110	Cl6 Ryd(3d)	0.001314060	0.838945350 Hartree

Natural Hybrid Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)P1 s(100.00%)	1.999999939	-75.342899581 Hartree
2	CR(2)P1 s(100.00%)	1.999991355	-8.799619027 Hartree
3	CR(3)P1 s(0.00%)p1.00(100.00%)	1.999991943	-4.954736311 Hartree
4	CR(4)P1 s(0.00%)p1.00(100.00%)	1.999993750	-4.957062732 Hartree
5	CR(5)P1 s(0.00%)p1.00(100.00%)	1.999985790	-4.957606950 Hartree
6	CR(1)Cl2 s(100.00%)	1.999999995	-101.534533824 Hartree
7	CR(2)Cl2 s(100.00%)	1.999992941	-9.585888151 Hartree
8	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999996671	-7.272867866 Hartree
9	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999993235	-7.281588933 Hartree
10	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999994886	-7.276924368 Hartree
11	CR(1)Cl3 s(100.00%)	1.999999994	-101.495504492 Hartree
12	CR(2)Cl3 s(100.00%)	1.999992522	-9.538119786 Hartree
13	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999992623	-7.239995690 Hartree
14	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999997233	-7.230683834 Hartree
15	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999997321	-7.230716962 Hartree
16	CR(1)Cl4 s(100.00%)	1.999999994	-101.495504492 Hartree
17	CR(2)Cl4 s(100.00%)	1.999992522	-9.538119786 Hartree
18	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999992623	-7.239995690 Hartree
19	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999997233	-7.230683834 Hartree
20	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999997321	-7.230716962 Hartree
21	CR(1)F5 s(100.00%)	1.999998861	-24.773908984 Hartree
22	CR(1)Cl6 s(100.00%)	1.999999995	-101.534533824 Hartree
23	CR(2)Cl6 s(100.00%)	1.999992941	-9.585888151 Hartree
24	CR(3)Cl6 s(0.00%)p1.00(100.00%)	1.999996671	-7.272867866 Hartree
25	CR(4)Cl6 s(0.00%)p1.00(100.00%)	1.999993235	-7.281588933 Hartree
26	CR(5)Cl6 s(0.00%)p1.00(100.00%)	1.999994886	-7.276924368 Hartree
27	LP(1)Cl2 s(87.57%)p0.14(12.42%)d0.00(0.00%)	1.983733106	-0.760815895 Hartree
28	LP(2)Cl2 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.969816594	-0.371055042 Hartree
29	LP(3)Cl2 s(0.00%)p1.00(99.90%)d0.00(0.09%)	1.902460070	-0.371564760 Hartree
30	LP(1)Cl3 s(88.29%)p0.13(11.71%)d0.00(0.00%)	1.986085279	-0.729010604 Hartree
31	LP(2)Cl3 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.965968670	-0.339304971 Hartree
32	LP(3)Cl3 s(0.02%)p99.99(99.93%)d1.90(0.04%)	1.958292561	-0.337991117 Hartree
33	LP(1)Cl4 s(88.29%)p0.13(11.71%)d0.00(0.00%)	1.986085279	-0.729010604 Hartree
34	LP(2)Cl4 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.965968670	-0.339304971 Hartree
35	LP(3)Cl4 s(0.02%)p99.99(99.93%)d1.90(0.04%)	1.958292561	-0.337991117 Hartree
36	LP(1)F5 s(73.97%)p0.35(26.01%)d0.00(0.02%)	1.980795529	-0.949408164 Hartree
37	LP(2)F5 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.968987704	-0.478095369 Hartree
38	LP(3)F5 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.901549668	-0.476800362 Hartree
39	LP(1)Cl6 s(87.57%)p0.14(12.42%)d0.00(0.00%)	1.983733106	-0.760815895 Hartree
40	LP(2)Cl6 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.969816594	-0.371055042 Hartree
41	LP(3)Cl6 s(0.00%)p1.00(99.90%)d0.00(0.09%)	1.902460070	-0.371564760 Hartree
42	BD(1)P1(Cl2) 1s(21.90%)p3.02(66.15%)d0.55(11.95%)	0.794700854	-0.203525723 Hartree
43	BD(1)Cl2(P1) 2s(12.39%)p7.03(87.09%)d0.04(0.53%)	1.318030001	-0.408500022 Hartree
44	BD(1)P1(Cl3) 1s(18.95%)p2.66(50.32%)d1.62(30.74%)	0.667307488	-0.018354679 Hartree
45	BD(1)Cl3(P1) 3s(11.66%)p7.54(87.90%)d0.04(0.44%)	1.368529850	-0.371078267 Hartree
46	BD(1)P1(Cl4) 1s(18.95%)p2.66(50.32%)d1.62(30.74%)	0.667307488	-0.018354679 Hartree
47	BD(1)Cl4(P1) 4s(11.66%)p7.54(87.90%)d0.04(0.44%)	1.368529850	-0.371078267 Hartree
48	BD(1)P1(F5) 1s(18.42%)p3.45(63.52%)d0.98(18.07%)	0.485908261	0.003938692 Hartree
49	BD(1)F5(P1) 5s(26.01%)p2.84(73.74%)d0.01(0.25%)	1.670443266	-0.721559016 Hartree
50	BD(1)P1(Cl6) 1s(21.90%)p3.02(66.15%)d0.55(11.95%)	0.794700854	-0.203525723 Hartree
51	BD(1)Cl6(P1) 6s(12.39%)p7.03(87.09%)d0.04(0.53%)	1.318030001	-0.408500022 Hartree
52	RY(1)P1 s(0.00%)p1.00(41.59%)d1.40(58.41%)	0.043527942	0.420678446 Hartree
53	RY(2)P1 s(0.07%)p99.99(40.92%)d99.99(59.00%)	0.038463719	0.545427128 Hartree
54	RY(3)P1 s(0.00%)p1.00(7.42%)d12.49(92.58%)	0.015159744	0.555315825 Hartree
55	RY(4)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.013578307	0.533314605 Hartree
56	RY(5)P1 s(0.00%)p1.00(92.59%)d0.08(7.41%)	0.012300030	0.401415913 Hartree
57	RY(6)P1 s(5.50%)p10.31(56.67%)d6.88(37.83%)	0.008385998	0.480269525 Hartree
58	RY(7)P1 s(0.00%)p1.00(60.44%)d0.65(39.56%)	0.005748059	0.511449794 Hartree
59	RY(8)P1 s(94.62%)p0.04(3.73%)d0.02(1.65%)	0.001440220	0.461436710 Hartree
60	RY(9)P1 s(99.70%)p0.00(0.20%)d0.00(0.10%)	0.000008904	3.117762783 Hartree
61	RY(1)Cl2 s(69.71%)p0.38(26.47%)d0.05(3.81%)	0.003632706	0.667350875 Hartree
62	RY(2)Cl2 s(0.00%)p1.00(32.77%)d2.05(67.23%)	0.001188088	0.650746860 Hartree
63	RY(3)Cl2 s(0.22%)p51.76(11.61%)d99.99(88.16%)	0.000394045	0.745990801 Hartree
64	RY(4)Cl2 s(0.00%)p1.00(65.41%)d0.53(34.59%)	0.000278130	0.687239463 Hartree
65	RY(5)Cl2 s(6.81%)p0.27(1.85%)d13.42(91.35%)	0.000162364	0.973394570 Hartree
66	RY(6)Cl2 s(10.14%)p1.37(13.93%)d7.49(75.93%)	0.000133502	0.733941834 Hartree
67	RY(7)Cl2 s(2.06%)p39.67(81.86%)d7.79(16.08%)	0.000054796	0.602916770 Hartree
68	RY(8)Cl2 s(0.00%)p1.00(1.87%)d52.45(98.13%)	0.000038569	0.809974079 Hartree
69	RY(9)Cl2 s(18.47%)p3.33(61.53%)d1.08(20.00%)	0.000007162	0.722752666 Hartree
70	RY(10)Cl2 s(92.63%)p0.04(3.33%)d0.04(4.04%)	0.000000766	3.993164427 Hartree
71	RY(1)Cl3 s(64.72%)p0.41(26.71%)d0.13(8.57%)	0.002335564	0.644285939 Hartree
72	RY(2)Cl3 s(0.00%)p1.00(39.09%)d1.56(60.91%)	0.000661298	0.657322569 Hartree
73	RY(3)Cl3 s(0.16%)p99.99(42.81%)d99.99(57.03%)	0.000581916	0.751218252 Hartree
74	RY(4)Cl3 s(1.33%)p37.61(50.04%)d36.55(48.63%)	0.000454058	0.618687992 Hartree
75	RY(5)Cl3 s(0.00%)p1.00(44.37%)d1.25(55.63%)	0.000215836	0.746270754 Hartree
76	RY(6)Cl3 s(24.06%)p2.68(64.52%)d0.47(11.43%)	0.000059041	0.681401882 Hartree
77	RY(7)Cl3 s(14.83%)p0.26(3.83%)d5.49(81.34%)	0.000039574	0.926597053 Hartree
78	RY(8)Cl3 s(0.00%)p1.00(16.59%)d5.03(83.41%)	0.000027806	0.813517166 Hartree
79	RY(9)Cl3 s(0.51%)p18.52(9.41%)d99.99(90.09%)	0.000019888	0.843945468 Hartree
80	RY(10)Cl3 s(94.43%)p0.03(3.14%)d0.03(2.43%)	0.000000843	4.085037611 Hartree
81	RY(1)Cl4 s(64.72%)p0.41(26.71%)d0.13(8.57%)	0.002335564	0.644285939 Hartree
82	RY(2)Cl4 s(0.00%)p1.00(39.09%)d1.56(60.91%)	0.000661298	0.657322569 Hartree
83	RY(3)Cl4 s(0.16%)p99.99(42.81%)d99.99(57.03%)	0.000581916	0.751218252 Hartree
84	RY(4)Cl4 s(1.33%)p37.61(50.04%)d36.55(48.63%)	0.000454058	0.618687992 Hartree
85	RY(5)Cl4 s(0.00%)p1.00(44.37%)d1.25(55.63%)	0.000215836	0.746270754 Hartree
86	RY(6)Cl4 s(24.06%)p2.68(64.52%)d0.47(11.43%)	0.000059041	0.681401882 Hartree
87	RY(7)Cl4 s(14.83%)p0.26(3.83%)d5.49(81.34%)	0.000039574	0.926597053 Hartree
88	RY(8)Cl4 s(0.00%)p1.00(16.59%)d5.03(83.41%)	0.000027806	0.813517166 Hartree
89	RY(9)Cl4 s(0.51%)p18.52(9.41%)d99.99(90.09%)	0.000019888	0.843945468 Hartree
90	RY(10)Cl4 s(94.43%)p0.03(3.14%)d0.03(2.43%)	0.000000843	4.085037611 Hartree
91	RY(1)F5 s(91.14%)p0.09(8.50%)d0.00(0.36%)	0.002595896	1.924252538 Hartree
92	RY(2)F5 s(0.00%)p1.00(99.51%)d0.00(0.49%)	0.000420073	1.319958752 Hartree
93	RY(3)F5 s(0.00%)p1.00(99.20%)d0.01(0.80%)	0.000103436	1.318846533 Hartree
94	RY(4)F5 s(0.00%)p1.00(0.62%)d99.99(99.38%)	0.000097142	1.850728669 Hartree
95	RY(5)F5 s(38.54%)p0.13(4.96%)d1.47(56.50%)	0.000094897	2.547602815 Hartree
96	RY(6)F5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000026555	1.766441419 Hartree
97	RY(7)F5 s(8.92%)p9.49(84.57%)d0.73(6.51%)	0.000023039	1.640516291 Hartree
98	RY(8)F5 s(13.30%)p0.15(1.97%)d6.37(84.73%)	0.000019884	2.137649938 Hartree
99	RY(9)F5 s(0.00%)p1.00(0.94%)d99.99(99.06%)	0.000015204	1.869238950 Hartree
100	RY(10)F5 s(48.12%)p0.01(0.24%)d1.07(51.63%)	0.000009196	3.228578027 Hartree
101	RY(1)Cl6 s(69.71%)p0.38(26.47%)d0.05(3.81%)	0.003632706	0.667350875 Hartree
102	RY(2)Cl6 s(0.00%)p1.00(32.77%)d2.05(67.23%)	0.001188088	0.650746860 Hartree
103	RY(3)Cl6 s(0.22%)p51.76(11.61%)d99.99(88.16%)	0.000394045	0.745990801 Hartree
104	RY(4)Cl6 s(0.00%)p1.00(65.41%)d0.53(34.59%)	0.000278130	0.687239463 Hartree
105	RY(5)Cl6 s(6.81%)p0.27(1.85%)d13.42(91.35%)	0.000162364	0.973394570 Hartree
106	RY(6)Cl6 s(10.14%)p1.37(13.93%)d7.49(75.93%)	0.000133502	0.733941834 Hartree
107	RY(7)Cl6 s(2.06%)p39.67(81.86%)d7.79(16.08%)	0.000054796	0.602916770 Hartree
108	RY(8)Cl6 s(0.00%)p1.00(1.87%)d52.45(98.13%)	0.000038569	0.809974079 Hartree
109	RY(9)Cl6 s(18.47%)p3.33(61.53%)d1.08(20.00%)	0.000007162	0.722752665 Hartree
110	RY(10)Cl6 s(92.63%)p0.04(3.33%)d0.04(4.04%)	0.000000766	3.993164427 Hartree

Natural Bond Orbitals

Display Range		- / 110
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)P1	225	1.999999939	-75.342899581 Hartree
2	CR(2)P1	226	1.999991355	-8.799619027 Hartree
3	CR(3)P1	227	1.999991943	-4.954736311 Hartree
4	CR(4)P1	228	1.999993750	-4.957062732 Hartree
5	CR(5)P1	229	1.999985790	-4.957606950 Hartree
6	CR(1)Cl2	230	1.999999995	-101.534533824 Hartree
7	CR(2)Cl2	231	1.999992941	-9.585888151 Hartree
8	CR(3)Cl2	232	1.999996671	-7.272867866 Hartree
9	CR(4)Cl2	233	1.999993235	-7.281588933 Hartree
10	CR(5)Cl2	234	1.999994886	-7.276924368 Hartree
11	CR(1)Cl3	235	1.999999994	-101.495504492 Hartree
12	CR(2)Cl3	236	1.999992522	-9.538119786 Hartree
13	CR(3)Cl3	237	1.999992623	-7.239995690 Hartree
14	CR(4)Cl3	238	1.999997233	-7.230683834 Hartree
15	CR(5)Cl3	239	1.999997321	-7.230716962 Hartree
16	CR(1)Cl4	240	1.999999994	-101.495504492 Hartree
17	CR(2)Cl4	241	1.999992522	-9.538119786 Hartree
18	CR(3)Cl4	242	1.999992623	-7.239995690 Hartree
19	CR(4)Cl4	243	1.999997233	-7.230683834 Hartree
20	CR(5)Cl4	244	1.999997321	-7.230716962 Hartree
21	CR(1)F5	245	1.999998861	-24.773908984 Hartree
22	CR(1)Cl6	246	1.999999995	-101.534533824 Hartree
23	CR(2)Cl6	247	1.999992941	-9.585888151 Hartree
24	CR(3)Cl6	248	1.999996671	-7.272867866 Hartree
25	CR(4)Cl6	249	1.999993235	-7.281588933 Hartree
26	CR(5)Cl6	250	1.999994886	-7.276924368 Hartree
27	LP(1)Cl2	251	1.983733106	-0.760815895 Hartree
28	LP(2)Cl2	252	1.969816594	-0.371055042 Hartree
29	LP(3)Cl2	253	1.902460070	-0.371564760 Hartree
30	LP(1)Cl3	254	1.986085279	-0.729010604 Hartree
31	LP(2)Cl3	255	1.965968670	-0.339304971 Hartree
32	LP(3)Cl3	256	1.958292561	-0.337991117 Hartree
33	LP(1)Cl4	257	1.986085279	-0.729010604 Hartree
34	LP(2)Cl4	258	1.965968670	-0.339304971 Hartree
35	LP(3)Cl4	259	1.958292561	-0.337991117 Hartree
36	LP(1)F5	260	1.980795529	-0.949408164 Hartree
37	LP(2)F5	261	1.968987704	-0.478095369 Hartree
38	LP(3)F5	262	1.901549668	-0.476800362 Hartree
39	LP(1)Cl6	263	1.983733106	-0.760815895 Hartree
40	LP(2)Cl6	264	1.969816594	-0.371055042 Hartree
41	LP(3)Cl6	265	1.902460070	-0.371564760 Hartree
42	BD(1)P1-Cl2	266, 267	1.914643484	-0.622462504 Hartree
43	BD(1)P1-Cl3	268, 269	1.852641330	-0.516461538 Hartree
44	BD(1)P1-Cl4	270, 271	1.852641330	-0.516461538 Hartree
45	BD(1)P1-F5	272, 273	1.941304474	-0.878662310 Hartree
46	BD(1)P1-Cl6	274, 275	1.914643484	-0.622462504 Hartree
47	BD*(1)P1-Cl2		0.198087370	0.010436759 Hartree
48	BD*(1)P1-Cl3		0.183196007	0.127028592 Hartree
49	BD*(1)P1-Cl4		0.183196007	0.127028592 Hartree
50	BD*(1)P1-F5		0.215047052	0.161041987 Hartree
51	BD*(1)P1-Cl6		0.198087370	0.010436759 Hartree
52	RY(1)P1	276	0.043527942	0.420678446 Hartree
53	RY(2)P1	277	0.038463719	0.545427128 Hartree
54	RY(3)P1	278	0.015159744	0.555315825 Hartree
55	RY(4)P1	279	0.013578307	0.533314605 Hartree
56	RY(5)P1	280	0.012300030	0.401415913 Hartree
57	RY(6)P1	281	0.008385998	0.480269525 Hartree
58	RY(7)P1	282	0.005748059	0.511449794 Hartree
59	RY(8)P1	283	0.001440220	0.461436710 Hartree
60	RY(9)P1	284	0.000008904	3.117762783 Hartree
61	RY(1)Cl2	285	0.003632706	0.667350875 Hartree
62	RY(2)Cl2	286	0.001188088	0.650746860 Hartree
63	RY(3)Cl2	287	0.000394045	0.745990801 Hartree
64	RY(4)Cl2	288	0.000278130	0.687239463 Hartree
65	RY(5)Cl2	289	0.000162364	0.973394570 Hartree
66	RY(6)Cl2	290	0.000133502	0.733941834 Hartree
67	RY(7)Cl2	291	0.000054796	0.602916770 Hartree
68	RY(8)Cl2	292	0.000038569	0.809974079 Hartree
69	RY(9)Cl2	293	0.000007162	0.722752666 Hartree
70	RY(10)Cl2	294	0.000000766	3.993164427 Hartree
71	RY(1)Cl3	295	0.002335564	0.644285939 Hartree
72	RY(2)Cl3	296	0.000661298	0.657322569 Hartree
73	RY(3)Cl3	297	0.000581916	0.751218252 Hartree
74	RY(4)Cl3	298	0.000454058	0.618687992 Hartree
75	RY(5)Cl3	299	0.000215836	0.746270754 Hartree
76	RY(6)Cl3	300	0.000059041	0.681401882 Hartree
77	RY(7)Cl3	301	0.000039574	0.926597053 Hartree
78	RY(8)Cl3	302	0.000027806	0.813517166 Hartree
79	RY(9)Cl3	303	0.000019888	0.843945468 Hartree
80	RY(10)Cl3	304	0.000000843	4.085037611 Hartree
81	RY(1)Cl4	305	0.002335564	0.644285939 Hartree
82	RY(2)Cl4	306	0.000661298	0.657322569 Hartree
83	RY(3)Cl4	307	0.000581916	0.751218252 Hartree
84	RY(4)Cl4	308	0.000454058	0.618687992 Hartree
85	RY(5)Cl4	309	0.000215836	0.746270754 Hartree
86	RY(6)Cl4	310	0.000059041	0.681401882 Hartree
87	RY(7)Cl4	311	0.000039574	0.926597053 Hartree
88	RY(8)Cl4	312	0.000027806	0.813517166 Hartree
89	RY(9)Cl4	313	0.000019888	0.843945468 Hartree
90	RY(10)Cl4	314	0.000000843	4.085037611 Hartree
91	RY(1)F5	315	0.002595896	1.924252538 Hartree
92	RY(2)F5	316	0.000420073	1.319958752 Hartree
93	RY(3)F5	317	0.000103436	1.318846533 Hartree
94	RY(4)F5	318	0.000097142	1.850728669 Hartree
95	RY(5)F5	319	0.000094897	2.547602815 Hartree
96	RY(6)F5	320	0.000026555	1.766441419 Hartree
97	RY(7)F5	321	0.000023039	1.640516291 Hartree
98	RY(8)F5	322	0.000019884	2.137649938 Hartree
99	RY(9)F5	323	0.000015204	1.869238950 Hartree
100	RY(10)F5	324	0.000009196	3.228578027 Hartree
101	RY(1)Cl6	325	0.003632706	0.667350875 Hartree
102	RY(2)Cl6	326	0.001188088	0.650746860 Hartree
103	RY(3)Cl6	327	0.000394045	0.745990801 Hartree
104	RY(4)Cl6	328	0.000278130	0.687239463 Hartree
105	RY(5)Cl6	329	0.000162364	0.973394570 Hartree
106	RY(6)Cl6	330	0.000133502	0.733941834 Hartree
107	RY(7)Cl6	331	0.000054796	0.602916770 Hartree
108	RY(8)Cl6	332	0.000038569	0.809974079 Hartree
109	RY(9)Cl6	333	0.000007162	0.722752665 Hartree
110	RY(10)Cl6	334	0.000000766	3.993164427 Hartree

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