WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	Cl3F2P
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-1921.68614409 Hartree
Dipole Moment	0.6572 Debye
Server	batch (413482)
CPU time	88.6 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	P	0.946640
2	Cl	-0.079256
3	F	-0.323923
4	Cl	-0.214588
5	F	-0.249616
6	Cl	-0.079256

Molecular Orbitals

Display Range		- / 106
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.59345 Hartree
2	-	2	-101.59345 Hartree
3	-	2	-101.55557 Hartree
4	-	2	-77.35773 Hartree
5	-	2	-24.76925 Hartree
6	-	2	-24.73107 Hartree
7	-	2	-9.51304 Hartree
8	-	2	-9.51303 Hartree
9	-	2	-9.47503 Hartree
10	-	2	-7.27664 Hartree
11	-	2	-7.27662 Hartree
12	-	2	-7.26765 Hartree
13	-	2	-7.26764 Hartree
14	-	2	-7.26594 Hartree
15	-	2	-7.26594 Hartree
16	-	2	-7.23827 Hartree
17	-	2	-7.22905 Hartree
18	-	2	-7.22901 Hartree
19	-	2	-6.79762 Hartree
20	-	2	-4.96217 Hartree
21	-	2	-4.96150 Hartree
22	-	2	-4.95987 Hartree
23	-	2	-1.28456 Hartree
24	-	2	-1.22595 Hartree
25	-	2	-0.92301 Hartree
26	-	2	-0.88315 Hartree
27	-	2	-0.83718 Hartree
28	-	2	-0.68254 Hartree
29	-	2	-0.57300 Hartree
30	-	2	-0.55659 Hartree
31	-	2	-0.54963 Hartree
32	-	2	-0.49257 Hartree
33	-	2	-0.47943 Hartree
34	-	2	-0.44832 Hartree
35	-	2	-0.44782 Hartree
36	-	2	-0.39829 Hartree
37	-	2	-0.39444 Hartree
38	-	2	-0.37553 Hartree
39	-	2	-0.36799 Hartree
40	-	2	-0.36152 Hartree
41	-	2	-0.32941 Hartree
42	-	2	-0.32284 Hartree
43	-	0	-0.12206 Hartree
44	-	0	-0.01739 Hartree
45	-	0	-0.01196 Hartree
46	-	0	0.07375 Hartree
47	-	0	0.22135 Hartree
48	-	0	0.23456 Hartree
49	-	0	0.27990 Hartree
50	-	0	0.29939 Hartree
51	-	0	0.34176 Hartree
52	-	0	0.35870 Hartree
53	-	0	0.39151 Hartree
54	-	0	0.40916 Hartree
55	-	0	0.41804 Hartree
56	-	0	0.43796 Hartree
57	-	0	0.46905 Hartree
58	-	0	0.47331 Hartree
59	-	0	0.48423 Hartree
60	-	0	0.49213 Hartree
61	-	0	0.51436 Hartree
62	-	0	0.53921 Hartree
63	-	0	0.54359 Hartree
64	-	0	0.60400 Hartree
65	-	0	0.62698 Hartree
66	-	0	0.63666 Hartree
67	-	0	0.77011 Hartree
68	-	0	0.81822 Hartree
69	-	0	0.81954 Hartree
70	-	0	0.82059 Hartree
71	-	0	0.82865 Hartree
72	-	0	0.84864 Hartree
73	-	0	0.85567 Hartree
74	-	0	0.86369 Hartree
75	-	0	0.89060 Hartree
76	-	0	0.89586 Hartree
77	-	0	0.91414 Hartree
78	-	0	0.92234 Hartree
79	-	0	0.96331 Hartree
80	-	0	1.12922 Hartree
81	-	0	1.13806 Hartree
82	-	0	1.16243 Hartree
83	-	0	1.20089 Hartree
84	-	0	1.25216 Hartree
85	-	0	1.28434 Hartree
86	-	0	1.31384 Hartree
87	-	0	1.39256 Hartree
88	-	0	1.41477 Hartree
89	-	0	1.69534 Hartree
90	-	0	1.74440 Hartree
91	-	0	1.76631 Hartree
92	-	0	1.79670 Hartree
93	-	0	1.83390 Hartree
94	-	0	1.87482 Hartree
95	-	0	1.90621 Hartree
96	-	0	1.98011 Hartree
97	-	0	1.98641 Hartree
98	-	0	2.01601 Hartree
99	-	0	2.62746 Hartree
100	-	0	2.78626 Hartree
101	-	0	3.39090 Hartree
102	-	0	4.17565 Hartree
103	-	0	4.20937 Hartree
104	-	0	4.21443 Hartree
105	-	0	4.36635 Hartree
106	-	0	4.54239 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	P	1.80876
2	Cl	-0.20560
3	F	-0.56626
4	Cl	-0.30182
5	F	-0.52947
6	Cl	-0.20560

Natural Atomic Orbitals

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	P1 Cor(1s)	1.999999916	-74.755678200 Hartree
2	P1 Cor(2s)	1.999990543	-9.399452172 Hartree
3	P1 Val(3s)	1.079490508	-0.491371926 Hartree
4	P1 Ryd(4s)	0.002698232	0.374931002 Hartree
5	P1 Ryd(5s)	0.000022763	3.356862862 Hartree
6	P1 Cor(2p)	1.999988746	-4.959827021 Hartree
7	P1 Val(3p)	0.629347462	-0.140780803 Hartree
8	P1 Ryd(4p)	0.014164092	0.354677017 Hartree
9	P1 Cor(2p)	1.999986367	-4.962127143 Hartree
10	P1 Val(3p)	0.571504927	-0.162649340 Hartree
11	P1 Ryd(4p)	0.015769263	0.322633396 Hartree
12	P1 Cor(2p)	1.999994215	-4.961464515 Hartree
13	P1 Val(3p)	0.737651134	-0.227987278 Hartree
14	P1 Ryd(4p)	0.017632545	0.288301401 Hartree
15	P1 Ryd(3d)	0.017324541	0.628348515 Hartree
16	P1 Ryd(3d)	0.016861951	0.580228523 Hartree
17	P1 Ryd(3d)	0.028565525	0.664549260 Hartree
18	P1 Ryd(3d)	0.031353395	0.899732700 Hartree
19	P1 Ryd(3d)	0.028898469	0.729158725 Hartree
20	Cl2 Cor(1s)	1.999999994	-101.522968436 Hartree
21	Cl2 Cor(2s)	1.999992433	-9.583059805 Hartree
22	Cl2 Val(3s)	1.902332054	-0.801516679 Hartree
23	Cl2 Ryd(4s)	0.001824953	0.641354822 Hartree
24	Cl2 Ryd(5s)	0.000015595	4.202329755 Hartree
25	Cl2 Cor(2p)	1.999996889	-7.265926519 Hartree
26	Cl2 Val(3p)	1.967966727	-0.364920767 Hartree
27	Cl2 Ryd(4p)	0.000682010	0.491215917 Hartree
28	Cl2 Cor(2p)	1.999994732	-7.269703051 Hartree
29	Cl2 Val(3p)	1.791494094	-0.366571403 Hartree
30	Cl2 Ryd(4p)	0.000433994	0.492365672 Hartree
31	Cl2 Cor(2p)	1.999992486	-7.274545209 Hartree
32	Cl2 Val(3p)	1.528818782	-0.366939400 Hartree
33	Cl2 Ryd(4p)	0.001143553	0.494631063 Hartree
34	Cl2 Ryd(3d)	0.000493083	0.827412410 Hartree
35	Cl2 Ryd(3d)	0.001448217	0.843979537 Hartree
36	Cl2 Ryd(3d)	0.004083986	0.909438603 Hartree
37	Cl2 Ryd(3d)	0.000908780	0.840430752 Hartree
38	Cl2 Ryd(3d)	0.003981767	0.901606477 Hartree
39	F3 Cor(1s)	1.999998829	-24.730957524 Hartree
40	F3 Val(2s)	1.903115985	-1.111927046 Hartree
41	F3 Ryd(3s)	0.001897143	1.776210256 Hartree
42	F3 Ryd(4s)	0.000162804	3.872295813 Hartree
43	F3 Val(2p)	1.752632436	-0.480528195 Hartree
44	F3 Ryd(3p)	0.000310400	1.869007179 Hartree
45	F3 Val(2p)	1.944869717	-0.441887759 Hartree
46	F3 Ryd(3p)	0.000369995	1.291050222 Hartree
47	F3 Val(2p)	1.953355223	-0.443348367 Hartree
48	F3 Ryd(3p)	0.000291908	1.287648849 Hartree
49	F3 Ryd(3d)	0.002371327	1.893219714 Hartree
50	F3 Ryd(3d)	0.002425191	1.885545876 Hartree
51	F3 Ryd(3d)	0.000076718	1.814246123 Hartree
52	F3 Ryd(3d)	0.003295303	2.168494499 Hartree
53	F3 Ryd(3d)	0.001084846	1.932471667 Hartree
54	Cl4 Cor(1s)	1.999999995	-101.471310570 Hartree
55	Cl4 Cor(2s)	1.999993786	-9.558891363 Hartree
56	Cl4 Val(3s)	1.920166596	-0.774028335 Hartree
57	Cl4 Ryd(4s)	0.001132462	0.634846533 Hartree
58	Cl4 Ryd(5s)	0.000013934	4.226432966 Hartree
59	Cl4 Cor(2p)	1.999992503	-7.238232206 Hartree
60	Cl4 Val(3p)	1.445886367	-0.333060295 Hartree
61	Cl4 Ryd(4p)	0.001100570	0.550090088 Hartree
62	Cl4 Cor(2p)	1.999997351	-7.229069416 Hartree
63	Cl4 Val(3p)	1.957164133	-0.336668321 Hartree
64	Cl4 Ryd(4p)	0.000512423	0.488620988 Hartree
65	Cl4 Cor(2p)	1.999997219	-7.228988853 Hartree
66	Cl4 Val(3p)	1.966737253	-0.337753387 Hartree
67	Cl4 Ryd(4p)	0.000466015	0.495444629 Hartree
68	Cl4 Ryd(3d)	0.001460328	0.864920056 Hartree
69	Cl4 Ryd(3d)	0.001360950	0.864787663 Hartree
70	Cl4 Ryd(3d)	0.000096794	0.860842808 Hartree
71	Cl4 Ryd(3d)	0.004258182	0.943613664 Hartree
72	Cl4 Ryd(3d)	0.001486151	0.888346498 Hartree
73	F5 Cor(1s)	1.999998771	-24.769179049 Hartree
74	F5 Val(2s)	1.898703636	-1.144207275 Hartree
75	F5 Ryd(3s)	0.001671062	1.776141369 Hartree
76	F5 Ryd(4s)	0.000065220	3.975970267 Hartree
77	F5 Val(2p)	1.962788785	-0.471663384 Hartree
78	F5 Ryd(3p)	0.000471419	1.319471239 Hartree
79	F5 Val(2p)	1.750538125	-0.516576650 Hartree
80	F5 Ryd(3p)	0.000262644	1.735000883 Hartree
81	F5 Val(2p)	1.904921929	-0.471856708 Hartree
82	F5 Ryd(3p)	0.000112081	1.338084348 Hartree
83	F5 Ryd(3d)	0.002519253	1.880820046 Hartree
84	F5 Ryd(3d)	0.000041427	1.769601016 Hartree
85	F5 Ryd(3d)	0.002696532	1.865727728 Hartree
86	F5 Ryd(3d)	0.003609087	2.171769312 Hartree
87	F5 Ryd(3d)	0.001066342	1.931603493 Hartree
88	Cl6 Cor(1s)	1.999999994	-101.522968436 Hartree
89	Cl6 Cor(2s)	1.999992433	-9.583059804 Hartree
90	Cl6 Val(3s)	1.902332054	-0.801516679 Hartree
91	Cl6 Ryd(4s)	0.001824953	0.641354822 Hartree
92	Cl6 Ryd(5s)	0.000015595	4.202329755 Hartree
93	Cl6 Cor(2p)	1.999996889	-7.265926519 Hartree
94	Cl6 Val(3p)	1.967966727	-0.364920767 Hartree
95	Cl6 Ryd(4p)	0.000682010	0.491215917 Hartree
96	Cl6 Cor(2p)	1.999994732	-7.269703051 Hartree
97	Cl6 Val(3p)	1.791494094	-0.366571403 Hartree
98	Cl6 Ryd(4p)	0.000433994	0.492365672 Hartree
99	Cl6 Cor(2p)	1.999992486	-7.274545209 Hartree
100	Cl6 Val(3p)	1.528818782	-0.366939400 Hartree
101	Cl6 Ryd(4p)	0.001143553	0.494631063 Hartree
102	Cl6 Ryd(3d)	0.000493083	0.827412410 Hartree
103	Cl6 Ryd(3d)	0.001448217	0.843979537 Hartree
104	Cl6 Ryd(3d)	0.004083986	0.909438603 Hartree
105	Cl6 Ryd(3d)	0.000908780	0.840430752 Hartree
106	Cl6 Ryd(3d)	0.003981767	0.901606477 Hartree

Natural Hybrid Orbitals

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)P1 s(100.00%)	1.999999916	-74.755678200 Hartree
2	CR(2)P1 s(100.00%)	1.999990543	-9.399452172 Hartree
3	CR(3)P1 s(0.00%)p1.00(100.00%)	1.999988746	-4.959827021 Hartree
4	CR(4)P1 s(0.00%)p1.00(100.00%)	1.999986367	-4.962127143 Hartree
5	CR(5)P1 s(0.00%)p1.00(100.00%)	1.999994215	-4.961464515 Hartree
6	CR(1)Cl2 s(100.00%)	1.999999994	-101.522968436 Hartree
7	CR(2)Cl2 s(100.00%)	1.999992433	-9.583059805 Hartree
8	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999996889	-7.265926519 Hartree
9	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999994732	-7.269703051 Hartree
10	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999992486	-7.274545209 Hartree
11	CR(1)F3 s(100.00%)	1.999998829	-24.730957524 Hartree
12	CR(1)Cl4 s(100.00%)	1.999999995	-101.471310570 Hartree
13	CR(2)Cl4 s(100.00%)	1.999993786	-9.558891363 Hartree
14	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999992503	-7.238232206 Hartree
15	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999997351	-7.229069416 Hartree
16	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999997219	-7.228988853 Hartree
17	CR(1)F5 s(100.00%)	1.999998771	-24.769179049 Hartree
18	CR(1)Cl6 s(100.00%)	1.999999994	-101.522968436 Hartree
19	CR(2)Cl6 s(100.00%)	1.999992433	-9.583059804 Hartree
20	CR(3)Cl6 s(0.00%)p1.00(100.00%)	1.999996889	-7.265926519 Hartree
21	CR(4)Cl6 s(0.00%)p1.00(100.00%)	1.999994732	-7.269703051 Hartree
22	CR(5)Cl6 s(0.00%)p1.00(100.00%)	1.999992486	-7.274545209 Hartree
23	LP(1)Cl2 s(86.11%)p0.16(13.89%)d0.00(0.00%)	1.986731183	-0.750344677 Hartree
24	LP(2)Cl2 s(0.98%)p99.99(98.97%)d0.05(0.05%)	1.969185666	-0.369361132 Hartree
25	LP(3)Cl2 s(0.03%)p99.99(99.88%)d3.45(0.10%)	1.907885319	-0.366956228 Hartree
26	LP(1)F3 s(73.96%)p0.35(26.02%)d0.00(0.02%)	1.982673627	-0.918133766 Hartree
27	LP(2)F3 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.955742608	-0.445060936 Hartree
28	LP(3)F3 s(0.09%)p99.99(99.79%)d1.35(0.12%)	1.947145796	-0.444070829 Hartree
29	LP(1)Cl4 s(88.87%)p0.13(11.13%)d0.00(0.00%)	1.986093978	-0.731667856 Hartree
30	LP(2)Cl4 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.967790869	-0.338010757 Hartree
31	LP(3)Cl4 s(0.24%)p99.99(99.71%)d0.19(0.05%)	1.959361827	-0.337806807 Hartree
32	LP(1)F5 s(72.14%)p0.39(27.84%)d0.00(0.02%)	1.983931410	-0.934831408 Hartree
33	LP(2)F5 s(0.89%)p99.99(98.99%)d0.14(0.12%)	1.965150376	-0.479016443 Hartree
34	LP(3)F5 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.907613914	-0.473644775 Hartree
35	LP(1)Cl6 s(86.11%)p0.16(13.89%)d0.00(0.00%)	1.986731183	-0.750344677 Hartree
36	LP(2)Cl6 s(0.98%)p99.99(98.97%)d0.05(0.05%)	1.969185666	-0.369361132 Hartree
37	LP(3)Cl6 s(0.03%)p99.99(99.88%)d3.45(0.10%)	1.907885319	-0.366956228 Hartree
38	BD(1)P1(Cl2) 1s(22.26%)p2.94(65.42%)d0.55(12.31%)	0.763091412	-0.171251664 Hartree
39	BD(1)Cl2(P1) 2s(12.85%)p6.74(86.63%)d0.04(0.52%)	1.336882160	-0.406135444 Hartree
40	BD(1)P1(F3) 1s(17.29%)p2.75(47.57%)d2.03(35.14%)	0.388414243	0.250973572 Hartree
41	BD(1)F3(P1) 3s(25.93%)p2.85(73.83%)d0.01(0.24%)	1.677535440	-0.677606512 Hartree
42	BD(1)P1(Cl4) 1s(19.79%)p2.66(52.58%)d1.40(27.63%)	0.659860154	-0.011337376 Hartree
43	BD(1)Cl4(P1) 4s(10.86%)p8.17(88.71%)d0.04(0.43%)	1.384693067	-0.369138305 Hartree
44	BD(1)P1(F5) 1s(18.49%)p3.52(65.00%)d0.89(16.51%)	0.470005831	0.024053598 Hartree
45	BD(1)F5(P1) 5s(26.95%)p2.70(72.79%)d0.01(0.26%)	1.670067596	-0.724301072 Hartree
46	BD(1)P1(Cl6) 1s(22.26%)p2.94(65.42%)d0.55(12.31%)	0.763091412	-0.171251664 Hartree
47	BD(1)Cl6(P1) 6s(12.85%)p6.74(86.63%)d0.04(0.52%)	1.336882160	-0.406135444 Hartree
48	RY(1)P1 s(0.00%)p1.00(40.07%)d1.50(59.93%)	0.044122131	0.422182851 Hartree
49	RY(2)P1 s(0.05%)p99.99(37.12%)d99.99(62.83%)	0.039697622	0.553462150 Hartree
50	RY(3)P1 s(1.08%)p5.87(6.32%)d85.98(92.60%)	0.017405212	0.612631488 Hartree
51	RY(4)P1 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.016808642	0.579985132 Hartree
52	RY(5)P1 s(4.34%)p20.36(88.43%)d1.66(7.23%)	0.015435374	0.358431117 Hartree
53	RY(6)P1 s(6.12%)p9.93(60.72%)d5.42(33.16%)	0.007238365	0.458729164 Hartree
54	RY(7)P1 s(0.00%)p1.00(62.03%)d0.61(37.97%)	0.004828092	0.504699456 Hartree
55	RY(8)P1 s(88.37%)p0.10(9.22%)d0.03(2.40%)	0.001275514	0.399291135 Hartree
56	RY(9)P1 s(99.95%)p0.00(0.02%)d0.00(0.03%)	0.000010803	3.366035096 Hartree
57	RY(1)Cl2 s(66.05%)p0.43(28.50%)d0.08(5.45%)	0.002850746	0.657734320 Hartree
58	RY(2)Cl2 s(0.22%)p15.23(3.36%)d99.99(96.42%)	0.000873515	0.855675566 Hartree
59	RY(3)Cl2 s(4.87%)p17.48(85.05%)d2.07(10.09%)	0.000529468	0.521168416 Hartree
60	RY(4)Cl2 s(0.93%)p7.52(7.02%)d98.61(92.04%)	0.000359875	0.779038555 Hartree
61	RY(5)Cl2 s(9.72%)p0.31(2.99%)d8.98(87.29%)	0.000124037	1.016177824 Hartree
62	RY(6)Cl2 s(4.01%)p9.09(36.44%)d14.86(59.56%)	0.000112505	0.676588320 Hartree
63	RY(7)Cl2 s(0.24%)p99.99(53.61%)d99.99(46.15%)	0.000050082	0.670103408 Hartree
64	RY(8)Cl2 s(0.86%)p29.50(25.35%)d85.89(73.79%)	0.000032182	0.744310366 Hartree
65	RY(9)Cl2 s(24.34%)p2.19(53.21%)d0.92(22.45%)	0.000009687	0.831919295 Hartree
66	RY(10)Cl2 s(88.80%)p0.06(5.11%)d0.07(6.09%)	0.000001171	3.884898170 Hartree
67	RY(1)F3 s(87.90%)p0.13(11.18%)d0.01(0.91%)	0.002061995	2.028904348 Hartree
68	RY(2)F3 s(8.28%)p9.25(76.62%)d1.82(15.10%)	0.000446629	1.617265310 Hartree
69	RY(3)F3 s(0.00%)p1.00(91.82%)d0.09(8.18%)	0.000288614	1.347108454 Hartree
70	RY(4)F3 s(66.87%)p0.28(19.01%)d0.21(14.12%)	0.000174622	2.952854032 Hartree
71	RY(5)F3 s(0.00%)p1.00(6.01%)d15.63(93.99%)	0.000086115	1.789087252 Hartree
72	RY(6)F3 s(3.71%)p5.23(19.38%)d20.75(76.91%)	0.000043227	1.946351963 Hartree
73	RY(7)F3 s(0.00%)p1.00(2.29%)d42.62(97.71%)	0.000031703	1.852957712 Hartree
74	RY(8)F3 s(3.32%)p8.55(28.43%)d20.54(68.25%)	0.000017041	1.649749896 Hartree
75	RY(9)F3 s(5.68%)p2.73(15.53%)d13.87(78.79%)	0.000008289	1.762339691 Hartree
76	RY(10)F3 s(24.25%)p1.25(30.20%)d1.88(45.54%)	0.000003291	2.850752217 Hartree
77	RY(1)Cl4 s(61.01%)p0.50(30.27%)d0.14(8.73%)	0.001977919	0.671648883 Hartree
78	RY(2)Cl4 s(0.00%)p1.00(31.50%)d2.17(68.50%)	0.000625929	0.690234464 Hartree
79	RY(3)Cl4 s(0.25%)p99.99(24.80%)d99.99(74.96%)	0.000556043	0.812301148 Hartree
80	RY(4)Cl4 s(2.25%)p29.70(66.93%)d13.68(30.82%)	0.000389895	0.567497807 Hartree
81	RY(5)Cl4 s(0.00%)p1.00(55.37%)d0.81(44.63%)	0.000203680	0.708125569 Hartree
82	RY(6)Cl4 s(3.10%)p1.84(5.71%)d29.38(91.19%)	0.000047214	1.027326210 Hartree
83	RY(7)Cl4 s(0.00%)p1.00(13.18%)d6.59(86.82%)	0.000040533	0.822972437 Hartree
84	RY(8)Cl4 s(38.68%)p1.48(57.08%)d0.11(4.24%)	0.000035661	0.619950307 Hartree
85	RY(9)Cl4 s(1.57%)p6.66(10.45%)d56.07(87.98%)	0.000024890	0.907954481 Hartree
86	RY(10)Cl4 s(93.17%)p0.06(5.22%)d0.02(1.61%)	0.000000653	3.985047974 Hartree
87	RY(1)F5 s(88.08%)p0.13(11.56%)d0.00(0.37%)	0.001868791	1.990625825 Hartree
88	RY(2)F5 s(2.53%)p33.94(86.04%)d4.51(11.42%)	0.000480081	1.467791168 Hartree
89	RY(3)F5 s(0.00%)p1.00(92.33%)d0.08(7.67%)	0.000106245	1.375227562 Hartree
90	RY(4)F5 s(37.18%)p0.21(7.82%)d1.48(55.00%)	0.000089969	2.531299771 Hartree
91	RY(5)F5 s(1.04%)p13.74(14.25%)d81.69(84.72%)	0.000074334	1.817095586 Hartree
92	RY(6)F5 s(0.00%)p1.00(7.00%)d13.29(93.00%)	0.000036714	1.733466089 Hartree
93	RY(7)F5 s(16.95%)p4.39(74.44%)d0.51(8.61%)	0.000020001	1.730903539 Hartree
94	RY(8)F5 s(0.00%)p1.00(0.81%)d99.99(99.19%)	0.000015096	1.866507508 Hartree
95	RY(9)F5 s(53.85%)p0.02(1.30%)d0.83(44.85%)	0.000009447	3.141984629 Hartree
96	RY(10)F5 s(0.40%)p12.52(4.96%)d99.99(94.64%)	0.000003569	2.116777703 Hartree
97	RY(1)Cl6 s(66.05%)p0.43(28.50%)d0.08(5.45%)	0.002850746	0.657734320 Hartree
98	RY(2)Cl6 s(0.22%)p15.23(3.36%)d99.99(96.42%)	0.000873515	0.855675566 Hartree
99	RY(3)Cl6 s(4.87%)p17.48(85.05%)d2.07(10.09%)	0.000529468	0.521168416 Hartree
100	RY(4)Cl6 s(0.93%)p7.52(7.02%)d98.61(92.04%)	0.000359875	0.779038555 Hartree
101	RY(5)Cl6 s(9.72%)p0.31(2.99%)d8.98(87.29%)	0.000124037	1.016177824 Hartree
102	RY(6)Cl6 s(4.01%)p9.09(36.44%)d14.86(59.56%)	0.000112505	0.676588320 Hartree
103	RY(7)Cl6 s(0.24%)p99.99(53.61%)d99.99(46.15%)	0.000050082	0.670103408 Hartree
104	RY(8)Cl6 s(0.86%)p29.50(25.35%)d85.89(73.79%)	0.000032182	0.744310366 Hartree
105	RY(9)Cl6 s(24.34%)p2.19(53.21%)d0.92(22.45%)	0.000009687	0.831919292 Hartree
106	RY(10)Cl6 s(88.80%)p0.06(5.11%)d0.07(6.09%)	0.000001171	3.884898173 Hartree

Natural Bond Orbitals

Display Range		- / 106
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)P1	547	1.999999916	-74.755678200 Hartree
2	CR(2)P1	548	1.999990543	-9.399452172 Hartree
3	CR(3)P1	549	1.999988746	-4.959827021 Hartree
4	CR(4)P1	550	1.999986367	-4.962127143 Hartree
5	CR(5)P1	551	1.999994215	-4.961464515 Hartree
6	CR(1)Cl2	552	1.999999994	-101.522968436 Hartree
7	CR(2)Cl2	553	1.999992433	-9.583059805 Hartree
8	CR(3)Cl2	554	1.999996889	-7.265926519 Hartree
9	CR(4)Cl2	555	1.999994732	-7.269703051 Hartree
10	CR(5)Cl2	556	1.999992486	-7.274545209 Hartree
11	CR(1)F3	557	1.999998829	-24.730957524 Hartree
12	CR(1)Cl4	558	1.999999995	-101.471310570 Hartree
13	CR(2)Cl4	559	1.999993786	-9.558891363 Hartree
14	CR(3)Cl4	560	1.999992503	-7.238232206 Hartree
15	CR(4)Cl4	561	1.999997351	-7.229069416 Hartree
16	CR(5)Cl4	562	1.999997219	-7.228988853 Hartree
17	CR(1)F5	563	1.999998771	-24.769179049 Hartree
18	CR(1)Cl6	564	1.999999994	-101.522968436 Hartree
19	CR(2)Cl6	565	1.999992433	-9.583059804 Hartree
20	CR(3)Cl6	566	1.999996889	-7.265926519 Hartree
21	CR(4)Cl6	567	1.999994732	-7.269703051 Hartree
22	CR(5)Cl6	568	1.999992486	-7.274545209 Hartree
23	LP(1)Cl2	569	1.986731183	-0.750344677 Hartree
24	LP(2)Cl2	570	1.969185666	-0.369361132 Hartree
25	LP(3)Cl2	571	1.907885319	-0.366956228 Hartree
26	LP(1)F3	572	1.982673627	-0.918133766 Hartree
27	LP(2)F3	573	1.955742608	-0.445060936 Hartree
28	LP(3)F3	574	1.947145796	-0.444070829 Hartree
29	LP(1)Cl4	575	1.986093978	-0.731667856 Hartree
30	LP(2)Cl4	576	1.967790869	-0.338010757 Hartree
31	LP(3)Cl4	577	1.959361827	-0.337806807 Hartree
32	LP(1)F5	578	1.983931410	-0.934831408 Hartree
33	LP(2)F5	579	1.965150376	-0.479016443 Hartree
34	LP(3)F5	580	1.907613914	-0.473644775 Hartree
35	LP(1)Cl6	581	1.986731183	-0.750344677 Hartree
36	LP(2)Cl6	582	1.969185666	-0.369361132 Hartree
37	LP(3)Cl6	583	1.907885319	-0.366956228 Hartree
38	BD(1)P1-Cl2	584, 585	1.921797954	-0.615455196 Hartree
39	BD(1)P1-F3	586, 587	1.912207429	-0.809077452 Hartree
40	BD(1)P1-Cl4	588, 589	1.869202244	-0.516681815 Hartree
41	BD(1)P1-F5	590, 591	1.946731424	-0.882680530 Hartree
42	BD(1)P1-Cl6	592, 593	1.921797954	-0.615455196 Hartree
43	BD*(1)P1-Cl2		0.178175618	0.038068088 Hartree
44	BD*(1)P1-F3		0.153742254	0.382444511 Hartree
45	BD*(1)P1-Cl4		0.175350977	0.136206133 Hartree
46	BD*(1)P1-F5		0.193342003	0.182433055 Hartree
47	BD*(1)P1-Cl6		0.178175618	0.038068088 Hartree
48	RY(1)P1	594	0.044122131	0.422182851 Hartree
49	RY(2)P1	595	0.039697622	0.553462150 Hartree
50	RY(3)P1	596	0.017405212	0.612631488 Hartree
51	RY(4)P1	597	0.016808642	0.579985132 Hartree
52	RY(5)P1	598	0.015435374	0.358431117 Hartree
53	RY(6)P1	599	0.007238365	0.458729164 Hartree
54	RY(7)P1	600	0.004828092	0.504699456 Hartree
55	RY(8)P1	601	0.001275514	0.399291135 Hartree
56	RY(9)P1	602	0.000010803	3.366035096 Hartree
57	RY(1)Cl2	603	0.002850746	0.657734320 Hartree
58	RY(2)Cl2	604	0.000873515	0.855675566 Hartree
59	RY(3)Cl2	605	0.000529468	0.521168416 Hartree
60	RY(4)Cl2	606	0.000359875	0.779038555 Hartree
61	RY(5)Cl2	607	0.000124037	1.016177824 Hartree
62	RY(6)Cl2	608	0.000112505	0.676588320 Hartree
63	RY(7)Cl2	609	0.000050082	0.670103408 Hartree
64	RY(8)Cl2	610	0.000032182	0.744310366 Hartree
65	RY(9)Cl2	611	0.000009687	0.831919295 Hartree
66	RY(10)Cl2	612	0.000001171	3.884898170 Hartree
67	RY(1)F3	613	0.002061995	2.028904348 Hartree
68	RY(2)F3	614	0.000446629	1.617265310 Hartree
69	RY(3)F3	615	0.000288614	1.347108454 Hartree
70	RY(4)F3	616	0.000174622	2.952854032 Hartree
71	RY(5)F3	617	0.000086115	1.789087252 Hartree
72	RY(6)F3	618	0.000043227	1.946351963 Hartree
73	RY(7)F3	619	0.000031703	1.852957712 Hartree
74	RY(8)F3	620	0.000017041	1.649749896 Hartree
75	RY(9)F3	621	0.000008289	1.762339691 Hartree
76	RY(10)F3	622	0.000003291	2.850752217 Hartree
77	RY(1)Cl4	623	0.001977919	0.671648883 Hartree
78	RY(2)Cl4	624	0.000625929	0.690234464 Hartree
79	RY(3)Cl4	625	0.000556043	0.812301148 Hartree
80	RY(4)Cl4	626	0.000389895	0.567497807 Hartree
81	RY(5)Cl4	627	0.000203680	0.708125569 Hartree
82	RY(6)Cl4	628	0.000047214	1.027326210 Hartree
83	RY(7)Cl4	629	0.000040533	0.822972437 Hartree
84	RY(8)Cl4	630	0.000035661	0.619950307 Hartree
85	RY(9)Cl4	631	0.000024890	0.907954481 Hartree
86	RY(10)Cl4	632	0.000000653	3.985047974 Hartree
87	RY(1)F5	633	0.001868791	1.990625825 Hartree
88	RY(2)F5	634	0.000480081	1.467791168 Hartree
89	RY(3)F5	635	0.000106245	1.375227562 Hartree
90	RY(4)F5	636	0.000089969	2.531299771 Hartree
91	RY(5)F5	637	0.000074334	1.817095586 Hartree
92	RY(6)F5	638	0.000036714	1.733466089 Hartree
93	RY(7)F5	639	0.000020001	1.730903539 Hartree
94	RY(8)F5	640	0.000015096	1.866507508 Hartree
95	RY(9)F5	641	0.000009447	3.141984629 Hartree
96	RY(10)F5	642	0.000003569	2.116777703 Hartree
97	RY(1)Cl6	643	0.002850746	0.657734320 Hartree
98	RY(2)Cl6	644	0.000873515	0.855675566 Hartree
99	RY(3)Cl6	645	0.000529468	0.521168416 Hartree
100	RY(4)Cl6	646	0.000359875	0.779038555 Hartree
101	RY(5)Cl6	647	0.000124037	1.016177824 Hartree
102	RY(6)Cl6	648	0.000112505	0.676588320 Hartree
103	RY(7)Cl6	649	0.000050082	0.670103408 Hartree
104	RY(8)Cl6	650	0.000032182	0.744310366 Hartree
105	RY(9)Cl6	651	0.000009687	0.831919292 Hartree
106	RY(10)Cl6	652	0.000001171	3.884898173 Hartree

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