WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	ClF4P
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-1201.01481489 Hartree
Dipole Moment	0.3435 Debye
Server	batch (413489)
CPU time	63 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	P	1.307753
2	F	-0.261830
3	F	-0.323348
4	F	-0.323348
5	Cl	-0.137398
6	F	-0.261830

Molecular Orbitals

Display Range		- / 98
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-101.58863 Hartree
2	A1	2	-77.37991 Hartree
3	B2	2	-24.76605 Hartree
4	A1	2	-24.76604 Hartree
5	B1	2	-24.72728 Hartree
6	A1	2	-24.72728 Hartree
7	A1	2	-9.50845 Hartree
8	A1	2	-7.27186 Hartree
9	B2	2	-7.26314 Hartree
10	B1	2	-7.26143 Hartree
11	A1	2	-6.81204 Hartree
12	B2	2	-4.97753 Hartree
13	A1	2	-4.97663 Hartree
14	B1	2	-4.97503 Hartree
15	A1	2	-1.30934 Hartree
16	B2	2	-1.26119 Hartree
17	B1	2	-1.23022 Hartree
18	A1	2	-1.20919 Hartree
19	A1	2	-0.89219 Hartree
20	A1	2	-0.70033 Hartree
21	B2	2	-0.59930 Hartree
22	B1	2	-0.58731 Hartree
23	A1	2	-0.57435 Hartree
24	A2	2	-0.52521 Hartree
25	A1	2	-0.50087 Hartree
26	B1	2	-0.49962 Hartree
27	B2	2	-0.48769 Hartree
28	A1	2	-0.46647 Hartree
29	B2	2	-0.44265 Hartree
30	B1	2	-0.43740 Hartree
31	A1	2	-0.41673 Hartree
32	A2	2	-0.41550 Hartree
33	B2	2	-0.37681 Hartree
34	B1	2	-0.35275 Hartree
35	A1	0	-0.05443 Hartree
36	B2	0	0.03138 Hartree
37	A1	0	0.06592 Hartree
38	B1	0	0.16481 Hartree
39	A1	0	0.21628 Hartree
40	A1	0	0.25442 Hartree
41	B2	0	0.29480 Hartree
42	B1	0	0.33402 Hartree
43	A1	0	0.36691 Hartree
44	B2	0	0.45200 Hartree
45	B1	0	0.45545 Hartree
46	B1	0	0.50296 Hartree
47	A1	0	0.53319 Hartree
48	A2	0	0.54059 Hartree
49	A1	0	0.65147 Hartree
50	B2	0	0.71444 Hartree
51	A1	0	0.81068 Hartree
52	A2	0	0.82344 Hartree
53	B1	0	0.88056 Hartree
54	A1	0	0.90551 Hartree
55	B2	0	0.91249 Hartree
56	A2	0	1.07236 Hartree
57	A1	0	1.10058 Hartree
58	B2	0	1.13080 Hartree
59	B1	0	1.13793 Hartree
60	A1	0	1.14348 Hartree
61	B2	0	1.16689 Hartree
62	A1	0	1.18032 Hartree
63	B1	0	1.27738 Hartree
64	A1	0	1.28790 Hartree
65	A2	0	1.33782 Hartree
66	B2	0	1.38103 Hartree
67	A1	0	1.42656 Hartree
68	B1	0	1.44461 Hartree
69	A1	0	1.48322 Hartree
70	B2	0	1.52469 Hartree
71	B1	0	1.71743 Hartree
72	A2	0	1.71955 Hartree
73	A1	0	1.72879 Hartree
74	B2	0	1.74580 Hartree
75	B2	0	1.77078 Hartree
76	A2	0	1.79287 Hartree
77	B1	0	1.79843 Hartree
78	A1	0	1.82747 Hartree
79	B1	0	1.83183 Hartree
80	B2	0	1.86895 Hartree
81	A1	0	1.89754 Hartree
82	A1	0	1.96280 Hartree
83	B2	0	1.99410 Hartree
84	B1	0	2.01613 Hartree
85	A2	0	2.03149 Hartree
86	B1	0	2.09203 Hartree
87	A2	0	2.11494 Hartree
88	A1	0	2.17143 Hartree
89	A1	0	2.61616 Hartree
90	B1	0	2.61817 Hartree
91	B2	0	2.88853 Hartree
92	A1	0	2.94353 Hartree
93	A1	0	3.61971 Hartree
94	A1	0	3.88605 Hartree
95	B2	0	4.12070 Hartree
96	A1	0	4.22272 Hartree
97	A1	0	4.64745 Hartree
98	B1	0	4.66447 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	P	2.45824
2	F	-0.53475
3	F	-0.56656
4	F	-0.56656
5	Cl	-0.25561
6	F	-0.53475

Natural Atomic Orbitals

Display Range		- / 98
Orbital	Description	Occupancy	Energy	Actions
1	P1 Cor(1s)	1.999999898	-73.838930618 Hartree
2	P1 Cor(2s)	1.999989119	-10.352878748 Hartree
3	P1 Val(3s)	0.866155795	-0.402353876 Hartree
4	P1 Ryd(4s)	0.001971486	0.612833163 Hartree
5	P1 Ryd(5s)	0.000204402	3.091508767 Hartree
6	P1 Cor(2p)	1.999984638	-4.974979647 Hartree
7	P1 Val(3p)	0.450138056	-0.017067809 Hartree
8	P1 Ryd(4p)	0.011920143	0.338721976 Hartree
9	P1 Cor(2p)	1.999984550	-4.977485702 Hartree
10	P1 Val(3p)	0.465563227	-0.095319713 Hartree
11	P1 Ryd(4p)	0.011742890	0.314274545 Hartree
12	P1 Cor(2p)	1.999990454	-4.976600158 Hartree
13	P1 Val(3p)	0.601765223	-0.146105270 Hartree
14	P1 Ryd(4p)	0.014889753	0.286857140 Hartree
15	P1 Ryd(3d)	0.020247577	0.691256706 Hartree
16	P1 Ryd(3d)	0.020307555	0.653745548 Hartree
17	P1 Ryd(3d)	0.019179142	0.849279873 Hartree
18	P1 Ryd(3d)	0.024584864	1.021903562 Hartree
19	P1 Ryd(3d)	0.033145216	0.770013109 Hartree
20	F2 Cor(1s)	1.999998679	-24.765958383 Hartree
21	F2 Val(2s)	1.906605749	-1.150778591 Hartree
22	F2 Ryd(3s)	0.000948092	1.873060197 Hartree
23	F2 Ryd(4s)	0.000055419	3.960258307 Hartree
24	F2 Val(2p)	1.962922622	-0.469534254 Hartree
25	F2 Ryd(3p)	0.000454443	1.307634577 Hartree
26	F2 Val(2p)	1.789510679	-0.497673960 Hartree
27	F2 Ryd(3p)	0.000186717	1.583001445 Hartree
28	F2 Val(2p)	1.863278783	-0.481305179 Hartree
29	F2 Ryd(3p)	0.000151601	1.416738140 Hartree
30	F2 Ryd(3d)	0.001882175	1.863664165 Hartree
31	F2 Ryd(3d)	0.000732980	1.805046125 Hartree
32	F2 Ryd(3d)	0.003485953	2.113912938 Hartree
33	F2 Ryd(3d)	0.002805571	2.019100015 Hartree
34	F2 Ryd(3d)	0.001734669	1.855695288 Hartree
35	F3 Cor(1s)	1.999998841	-24.727197944 Hartree
36	F3 Val(2s)	1.913379624	-1.118382355 Hartree
37	F3 Ryd(3s)	0.000745646	1.790099746 Hartree
38	F3 Ryd(4s)	0.000145291	3.882674110 Hartree
39	F3 Val(2p)	1.741488163	-0.471019249 Hartree
40	F3 Ryd(3p)	0.000239606	1.795011483 Hartree
41	F3 Val(2p)	1.945724197	-0.439221538 Hartree
42	F3 Ryd(3p)	0.000326212	1.281326022 Hartree
43	F3 Val(2p)	1.954794989	-0.440467994 Hartree
44	F3 Ryd(3p)	0.000304224	1.288353058 Hartree
45	F3 Ryd(3d)	0.002363820	1.910445425 Hartree
46	F3 Ryd(3d)	0.002408638	1.903908357 Hartree
47	F3 Ryd(3d)	0.000063570	1.818232929 Hartree
48	F3 Ryd(3d)	0.003427894	2.196168997 Hartree
49	F3 Ryd(3d)	0.001147747	1.944496107 Hartree
50	F4 Cor(1s)	1.999998841	-24.727197944 Hartree
51	F4 Val(2s)	1.913379624	-1.118382355 Hartree
52	F4 Ryd(3s)	0.000745646	1.790099746 Hartree
53	F4 Ryd(4s)	0.000145291	3.882674110 Hartree
54	F4 Val(2p)	1.741488163	-0.471019249 Hartree
55	F4 Ryd(3p)	0.000239606	1.795011483 Hartree
56	F4 Val(2p)	1.945724197	-0.439221538 Hartree
57	F4 Ryd(3p)	0.000326212	1.281326022 Hartree
58	F4 Val(2p)	1.954794989	-0.440467994 Hartree
59	F4 Ryd(3p)	0.000304224	1.288353058 Hartree
60	F4 Ryd(3d)	0.002363820	1.910445425 Hartree
61	F4 Ryd(3d)	0.002408638	1.903908357 Hartree
62	F4 Ryd(3d)	0.000063570	1.818232929 Hartree
63	F4 Ryd(3d)	0.003427894	2.196168997 Hartree
64	F4 Ryd(3d)	0.001147747	1.944496107 Hartree
65	Cl5 Cor(1s)	1.999999994	-101.509310502 Hartree
66	Cl5 Cor(2s)	1.999991924	-9.587312837 Hartree
67	Cl5 Val(3s)	1.915604240	-0.807496856 Hartree
68	Cl5 Ryd(4s)	0.001175934	0.794981050 Hartree
69	Cl5 Ryd(5s)	0.000020598	4.189477999 Hartree
70	Cl5 Cor(2p)	1.999996974	-7.261411247 Hartree
71	Cl5 Val(3p)	1.972174227	-0.362068752 Hartree
72	Cl5 Ryd(4p)	0.000605144	0.483748048 Hartree
73	Cl5 Cor(2p)	1.999996220	-7.263117923 Hartree
74	Cl5 Val(3p)	1.917756843	-0.365014652 Hartree
75	Cl5 Ryd(4p)	0.000271666	0.480547100 Hartree
76	Cl5 Cor(2p)	1.999989869	-7.271871125 Hartree
77	Cl5 Val(3p)	1.435340387	-0.364521747 Hartree
78	Cl5 Ryd(4p)	0.001235595	0.543888144 Hartree
79	Cl5 Ryd(3d)	0.000034799	0.822884419 Hartree
80	Cl5 Ryd(3d)	0.001996495	0.848202531 Hartree
81	Cl5 Ryd(3d)	0.002232904	0.849214740 Hartree
82	Cl5 Ryd(3d)	0.000135440	0.827999087 Hartree
83	Cl5 Ryd(3d)	0.007051574	0.983822905 Hartree
84	F6 Cor(1s)	1.999998679	-24.765958383 Hartree
85	F6 Val(2s)	1.906605749	-1.150778591 Hartree
86	F6 Ryd(3s)	0.000948092	1.873060197 Hartree
87	F6 Ryd(4s)	0.000055419	3.960258307 Hartree
88	F6 Val(2p)	1.962922622	-0.469534254 Hartree
89	F6 Ryd(3p)	0.000454443	1.307634577 Hartree
90	F6 Val(2p)	1.789510679	-0.497673960 Hartree
91	F6 Ryd(3p)	0.000186717	1.583001445 Hartree
92	F6 Val(2p)	1.863278783	-0.481305179 Hartree
93	F6 Ryd(3p)	0.000151601	1.416738140 Hartree
94	F6 Ryd(3d)	0.001882175	1.863664165 Hartree
95	F6 Ryd(3d)	0.000732980	1.805046125 Hartree
96	F6 Ryd(3d)	0.003485953	2.113912938 Hartree
97	F6 Ryd(3d)	0.002805571	2.019100015 Hartree
98	F6 Ryd(3d)	0.001734669	1.855695288 Hartree

Natural Hybrid Orbitals

Display Range		- / 98
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)P1 s(100.00%)	1.999999898	-73.838930618 Hartree
2	CR(2)P1 s(100.00%)	1.999989119	-10.352878748 Hartree
3	CR(3)P1 s(0.00%)p1.00(100.00%)	1.999984638	-4.974979647 Hartree
4	CR(4)P1 s(0.00%)p1.00(100.00%)	1.999984550	-4.977485702 Hartree
5	CR(5)P1 s(0.00%)p1.00(100.00%)	1.999990454	-4.976600158 Hartree
6	CR(1)F2 s(100.00%)	1.999998679	-24.765958383 Hartree
7	CR(1)F3 s(100.00%)	1.999998841	-24.727197944 Hartree
8	CR(1)F4 s(100.00%)	1.999998841	-24.727197944 Hartree
9	CR(1)Cl5 s(100.00%)	1.999999994	-101.509310502 Hartree
10	CR(2)Cl5 s(100.00%)	1.999991924	-9.587312837 Hartree
11	CR(3)Cl5 s(0.00%)p1.00(100.00%)	1.999996974	-7.261411247 Hartree
12	CR(4)Cl5 s(0.00%)p1.00(100.00%)	1.999996220	-7.263117923 Hartree
13	CR(5)Cl5 s(0.00%)p1.00(100.00%)	1.999989869	-7.271871125 Hartree
14	CR(1)F6 s(100.00%)	1.999998679	-24.765958383 Hartree
15	LP(1)F2 s(74.80%)p0.34(25.18%)d0.00(0.01%)	1.989411439	-0.954792412 Hartree
16	LP(2)F2 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.965370370	-0.471228214 Hartree
17	LP(3)F2 s(0.03%)p99.99(99.82%)d5.12(0.15%)	1.915584353	-0.472966285 Hartree
18	LP(1)F3 s(76.29%)p0.31(23.70%)d0.00(0.01%)	1.987313196	-0.935919099 Hartree
19	LP(2)F3 s(0.41%)p99.99(99.47%)d0.29(0.12%)	1.957042105	-0.444697188 Hartree
20	LP(3)F3 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.948034602	-0.440825569 Hartree
21	LP(1)F4 s(76.29%)p0.31(23.70%)d0.00(0.01%)	1.987313196	-0.935919099 Hartree
22	LP(2)F4 s(0.41%)p99.99(99.47%)d0.29(0.12%)	1.957042105	-0.444697188 Hartree
23	LP(3)F4 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.948034602	-0.440825569 Hartree
24	LP(1)Cl5 s(87.84%)p0.14(12.16%)d0.00(0.00%)	1.992198497	-0.758478004 Hartree
25	LP(2)Cl5 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.973293989	-0.362292201 Hartree
26	LP(3)Cl5 s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.919943423	-0.365185060 Hartree
27	LP(1)F6 s(74.80%)p0.34(25.18%)d0.00(0.01%)	1.989411439	-0.954792412 Hartree
28	LP(2)F6 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.965370370	-0.471228214 Hartree
29	LP(3)F6 s(0.03%)p99.99(99.82%)d5.12(0.15%)	1.915584353	-0.472966285 Hartree
30	BD(1)P1(F2) 1s(19.69%)p3.35(65.98%)d0.73(14.33%)	0.455631077	0.046926028 Hartree
31	BD(1)F2(P1) 2s(25.14%)p2.97(74.57%)d0.01(0.29%)	1.662403976	-0.708087343 Hartree
32	BD(1)P1(F3) 1s(18.50%)p2.71(50.09%)d1.70(31.41%)	0.383854782	0.269381721 Hartree
33	BD(1)F3(P1) 3s(23.28%)p3.28(76.47%)d0.01(0.25%)	1.672200181	-0.654551409 Hartree
34	BD(1)P1(F4) 1s(18.50%)p2.71(50.09%)d1.70(31.41%)	0.383854782	0.269381721 Hartree
35	BD(1)F4(P1) 4s(23.28%)p3.28(76.47%)d0.01(0.25%)	1.672200181	-0.654551409 Hartree
36	BD(1)P1(Cl5) 1s(23.85%)p2.66(63.34%)d0.54(12.80%)	0.714714706	-0.128745822 Hartree
37	BD(1)Cl5(P1) 5s(12.12%)p7.20(87.35%)d0.04(0.53%)	1.366530457	-0.405669040 Hartree
38	BD(1)P1(F6) 1s(19.69%)p3.35(65.98%)d0.73(14.33%)	0.455631077	0.046926028 Hartree
39	BD(1)F6(P1) 6s(25.14%)p2.97(74.57%)d0.01(0.29%)	1.662403976	-0.708087343 Hartree
40	RY(1)P1 s(0.17%)p99.99(36.40%)d99.99(63.43%)	0.045022368	0.504711556 Hartree
41	RY(2)P1 s(0.00%)p1.00(32.68%)d2.06(67.32%)	0.039348599	0.643794466 Hartree
42	RY(3)P1 s(0.00%)p1.00(3.29%)d29.42(96.71%)	0.020568339	0.645725009 Hartree
43	RY(4)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.020247577	0.691256706 Hartree
44	RY(5)P1 s(0.00%)p1.00(96.72%)d0.03(3.28%)	0.012904027	0.338972062 Hartree
45	RY(6)P1 s(0.00%)p1.00(69.39%)d0.44(30.61%)	0.004756487	0.450490677 Hartree
46	RY(7)P1 s(23.29%)p2.18(50.65%)d1.12(26.06%)	0.004128191	0.448311980 Hartree
47	RY(8)P1 s(79.46%)p0.18(13.98%)d0.08(6.56%)	0.001133654	1.055387705 Hartree
48	RY(9)P1 s(96.85%)p0.01(1.39%)d0.02(1.76%)	0.000019664	2.687027882 Hartree
49	RY(1)F2 s(87.57%)p0.13(11.46%)d0.01(0.96%)	0.001095881	2.054811643 Hartree
50	RY(2)F2 s(0.00%)p1.00(84.92%)d0.18(15.08%)	0.000527390	1.469248953 Hartree
51	RY(3)F2 s(17.40%)p1.71(29.82%)d3.03(52.77%)	0.000135608	2.070735068 Hartree
52	RY(4)F2 s(18.51%)p3.15(58.36%)d1.25(23.12%)	0.000070716	2.002491201 Hartree
53	RY(5)F2 s(0.00%)p1.00(0.73%)d99.99(99.27%)	0.000051781	1.772108668 Hartree
54	RY(6)F2 s(0.00%)p1.00(14.47%)d5.91(85.53%)	0.000042680	1.736681206 Hartree
55	RY(7)F2 s(5.31%)p8.00(42.43%)d9.85(52.27%)	0.000032069	1.610543955 Hartree
56	RY(8)F2 s(8.34%)p5.69(47.43%)d5.30(44.23%)	0.000018647	1.587632336 Hartree
57	RY(9)F2 s(57.02%)p0.06(3.51%)d0.69(39.47%)	0.000007279	3.028510686 Hartree
58	RY(10)F2 s(5.88%)p1.26(7.40%)d14.75(86.72%)	0.000003266	2.473129752 Hartree
59	RY(1)F3 s(78.01%)p0.28(21.54%)d0.01(0.44%)	0.000940040	2.049272193 Hartree
60	RY(2)F3 s(0.00%)p1.00(80.44%)d0.24(19.56%)	0.000396811	1.452680451 Hartree
61	RY(3)F3 s(21.31%)p2.63(55.99%)d1.07(22.70%)	0.000319688	1.911307634 Hartree
62	RY(4)F3 s(48.80%)p0.62(30.02%)d0.43(21.18%)	0.000147691	2.585043475 Hartree
63	RY(5)F3 s(2.16%)p11.95(25.79%)d33.39(72.05%)	0.000057242	1.808016668 Hartree
64	RY(6)F3 s(0.83%)p2.00(1.67%)d99.99(97.50%)	0.000042715	1.895593152 Hartree
65	RY(7)F3 s(0.00%)p1.00(2.73%)d35.68(97.27%)	0.000033807	1.853243619 Hartree
66	RY(8)F3 s(21.02%)p0.37(7.84%)d3.39(71.14%)	0.000015243	2.352281809 Hartree
67	RY(9)F3 s(0.00%)p1.00(16.95%)d4.90(83.05%)	0.000012579	1.705684337 Hartree
68	RY(10)F3 s(27.89%)p2.06(57.51%)d0.52(14.60%)	0.000003720	2.204495024 Hartree
69	RY(1)F4 s(78.01%)p0.28(21.54%)d0.01(0.44%)	0.000940040	2.049272193 Hartree
70	RY(2)F4 s(0.00%)p1.00(80.44%)d0.24(19.56%)	0.000396811	1.452680451 Hartree
71	RY(3)F4 s(21.31%)p2.63(55.99%)d1.07(22.70%)	0.000319688	1.911307634 Hartree
72	RY(4)F4 s(48.80%)p0.62(30.02%)d0.43(21.18%)	0.000147691	2.585043475 Hartree
73	RY(5)F4 s(2.16%)p11.95(25.79%)d33.39(72.05%)	0.000057242	1.808016668 Hartree
74	RY(6)F4 s(0.83%)p2.00(1.67%)d99.99(97.50%)	0.000042715	1.895593152 Hartree
75	RY(7)F4 s(0.00%)p1.00(2.73%)d35.68(97.27%)	0.000033807	1.853243619 Hartree
76	RY(8)F4 s(21.02%)p0.37(7.84%)d3.39(71.14%)	0.000015243	2.352281809 Hartree
77	RY(9)F4 s(0.00%)p1.00(16.95%)d4.90(83.05%)	0.000012579	1.705684337 Hartree
78	RY(10)F4 s(27.89%)p2.06(57.51%)d0.52(14.60%)	0.000003720	2.204495023 Hartree
79	RY(1)Cl5 s(75.50%)p0.29(22.02%)d0.03(2.48%)	0.001529474	0.843466198 Hartree
80	RY(2)Cl5 s(0.00%)p1.00(21.58%)d3.63(78.42%)	0.001120938	0.830073860 Hartree
81	RY(3)Cl5 s(0.00%)p1.00(78.47%)d0.27(21.53%)	0.000360939	0.502100168 Hartree
82	RY(4)Cl5 s(0.00%)p1.00(0.76%)d99.99(99.24%)	0.000301219	0.859727266 Hartree
83	RY(5)Cl5 s(12.64%)p2.13(26.91%)d4.78(60.45%)	0.000201606	0.733586566 Hartree
84	RY(6)Cl5 s(4.55%)p0.18(0.83%)d20.78(94.61%)	0.000096779	1.052001556 Hartree
85	RY(7)Cl5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000034799	0.822884419 Hartree
86	RY(8)Cl5 s(0.00%)p1.00(99.34%)d0.01(0.66%)	0.000016771	0.470204983 Hartree
87	RY(9)Cl5 s(26.22%)p1.49(39.02%)d1.33(34.76%)	0.000004804	1.504203073 Hartree
88	RY(10)Cl5 s(81.12%)p0.14(11.72%)d0.09(7.16%)	0.000002152	3.199040233 Hartree
89	RY(1)F6 s(87.57%)p0.13(11.46%)d0.01(0.96%)	0.001095881	2.054811643 Hartree
90	RY(2)F6 s(0.00%)p1.00(84.92%)d0.18(15.08%)	0.000527390	1.469248953 Hartree
91	RY(3)F6 s(17.40%)p1.71(29.82%)d3.03(52.77%)	0.000135608	2.070735068 Hartree
92	RY(4)F6 s(18.51%)p3.15(58.36%)d1.25(23.12%)	0.000070716	2.002491200 Hartree
93	RY(5)F6 s(0.00%)p1.00(0.73%)d99.99(99.27%)	0.000051781	1.772108668 Hartree
94	RY(6)F6 s(0.00%)p1.00(14.47%)d5.91(85.53%)	0.000042680	1.736681206 Hartree
95	RY(7)F6 s(5.31%)p8.00(42.43%)d9.85(52.27%)	0.000032069	1.610543955 Hartree
96	RY(8)F6 s(8.34%)p5.69(47.43%)d5.30(44.23%)	0.000018647	1.587632336 Hartree
97	RY(9)F6 s(57.02%)p0.06(3.51%)d0.69(39.47%)	0.000007279	3.028510680 Hartree
98	RY(10)F6 s(5.88%)p1.26(7.40%)d14.75(86.72%)	0.000003266	2.473129759 Hartree

Natural Bond Orbitals

Display Range		- / 98
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)P1	1151	1.999999898	-73.838930618 Hartree
2	CR(2)P1	1152	1.999989119	-10.352878748 Hartree
3	CR(3)P1	1153	1.999984638	-4.974979647 Hartree
4	CR(4)P1	1154	1.999984550	-4.977485702 Hartree
5	CR(5)P1	1155	1.999990454	-4.976600158 Hartree
6	CR(1)F2	1156	1.999998679	-24.765958383 Hartree
7	CR(1)F3	1157	1.999998841	-24.727197944 Hartree
8	CR(1)F4	1158	1.999998841	-24.727197944 Hartree
9	CR(1)Cl5	1159	1.999999994	-101.509310502 Hartree
10	CR(2)Cl5	1160	1.999991924	-9.587312837 Hartree
11	CR(3)Cl5	1161	1.999996974	-7.261411247 Hartree
12	CR(4)Cl5	1162	1.999996220	-7.263117923 Hartree
13	CR(5)Cl5	1163	1.999989869	-7.271871125 Hartree
14	CR(1)F6	1164	1.999998679	-24.765958383 Hartree
15	LP(1)F2	1165	1.989411439	-0.954792412 Hartree
16	LP(2)F2	1166	1.965370370	-0.471228214 Hartree
17	LP(3)F2	1167	1.915584353	-0.472966285 Hartree
18	LP(1)F3	1168	1.987313196	-0.935919099 Hartree
19	LP(2)F3	1169	1.957042105	-0.444697188 Hartree
20	LP(3)F3	1170	1.948034602	-0.440825569 Hartree
21	LP(1)F4	1171	1.987313196	-0.935919099 Hartree
22	LP(2)F4	1172	1.957042105	-0.444697188 Hartree
23	LP(3)F4	1173	1.948034602	-0.440825569 Hartree
24	LP(1)Cl5	1174	1.992198497	-0.758478004 Hartree
25	LP(2)Cl5	1175	1.973293989	-0.362292201 Hartree
26	LP(3)Cl5	1176	1.919943423	-0.365185060 Hartree
27	LP(1)F6	1177	1.989411439	-0.954792412 Hartree
28	LP(2)F6	1178	1.965370370	-0.471228214 Hartree
29	LP(3)F6	1179	1.915584353	-0.472966285 Hartree
30	BD(1)P1-F2	1180, 1181	1.951431693	-0.873057562 Hartree
31	BD(1)P1-F3	1182, 1183	1.922304321	-0.792892245 Hartree
32	BD(1)P1-F4	1184, 1185	1.922304321	-0.792892245 Hartree
33	BD(1)P1-Cl5	1186, 1187	1.931572665	-0.609292134 Hartree
34	BD(1)P1-F6	1188, 1189	1.951431693	-0.873057562 Hartree
35	BD*(1)P1-F2		0.166603360	0.211896248 Hartree
36	BD*(1)P1-F3		0.133750641	0.407722557 Hartree
37	BD*(1)P1-F4		0.133750641	0.407722557 Hartree
38	BD*(1)P1-Cl5		0.149672498	0.074877272 Hartree
39	BD*(1)P1-F6		0.166603360	0.211896248 Hartree
40	RY(1)P1	1190	0.045022368	0.504711556 Hartree
41	RY(2)P1	1191	0.039348599	0.643794466 Hartree
42	RY(3)P1	1192	0.020568339	0.645725009 Hartree
43	RY(4)P1	1193	0.020247577	0.691256706 Hartree
44	RY(5)P1	1194	0.012904027	0.338972062 Hartree
45	RY(6)P1	1195	0.004756487	0.450490677 Hartree
46	RY(7)P1	1196	0.004128191	0.448311980 Hartree
47	RY(8)P1	1197	0.001133654	1.055387705 Hartree
48	RY(9)P1	1198	0.000019664	2.687027882 Hartree
49	RY(1)F2	1199	0.001095881	2.054811643 Hartree
50	RY(2)F2	1200	0.000527390	1.469248953 Hartree
51	RY(3)F2	1201	0.000135608	2.070735068 Hartree
52	RY(4)F2	1202	0.000070716	2.002491201 Hartree
53	RY(5)F2	1203	0.000051781	1.772108668 Hartree
54	RY(6)F2	1204	0.000042680	1.736681206 Hartree
55	RY(7)F2	1205	0.000032069	1.610543955 Hartree
56	RY(8)F2	1206	0.000018647	1.587632336 Hartree
57	RY(9)F2	1207	0.000007279	3.028510686 Hartree
58	RY(10)F2	1208	0.000003266	2.473129752 Hartree
59	RY(1)F3	1209	0.000940040	2.049272193 Hartree
60	RY(2)F3	1210	0.000396811	1.452680451 Hartree
61	RY(3)F3	1211	0.000319688	1.911307634 Hartree
62	RY(4)F3	1212	0.000147691	2.585043475 Hartree
63	RY(5)F3	1213	0.000057242	1.808016668 Hartree
64	RY(6)F3	1214	0.000042715	1.895593152 Hartree
65	RY(7)F3	1215	0.000033807	1.853243619 Hartree
66	RY(8)F3	1216	0.000015243	2.352281809 Hartree
67	RY(9)F3	1217	0.000012579	1.705684337 Hartree
68	RY(10)F3	1218	0.000003720	2.204495024 Hartree
69	RY(1)F4	1219	0.000940040	2.049272193 Hartree
70	RY(2)F4	1220	0.000396811	1.452680451 Hartree
71	RY(3)F4	1221	0.000319688	1.911307634 Hartree
72	RY(4)F4	1222	0.000147691	2.585043475 Hartree
73	RY(5)F4	1223	0.000057242	1.808016668 Hartree
74	RY(6)F4	1224	0.000042715	1.895593152 Hartree
75	RY(7)F4	1225	0.000033807	1.853243619 Hartree
76	RY(8)F4	1226	0.000015243	2.352281809 Hartree
77	RY(9)F4	1227	0.000012579	1.705684337 Hartree
78	RY(10)F4	1228	0.000003720	2.204495023 Hartree
79	RY(1)Cl5	1229	0.001529474	0.843466198 Hartree
80	RY(2)Cl5	1230	0.001120938	0.830073860 Hartree
81	RY(3)Cl5	1231	0.000360939	0.502100168 Hartree
82	RY(4)Cl5	1232	0.000301219	0.859727266 Hartree
83	RY(5)Cl5	1233	0.000201606	0.733586566 Hartree
84	RY(6)Cl5	1234	0.000096779	1.052001556 Hartree
85	RY(7)Cl5	1235	0.000034799	0.822884419 Hartree
86	RY(8)Cl5	1236	0.000016771	0.470204983 Hartree
87	RY(9)Cl5	1237	0.000004804	1.504203073 Hartree
88	RY(10)Cl5	1238	0.000002152	3.199040233 Hartree
89	RY(1)F6	1239	0.001095881	2.054811643 Hartree
90	RY(2)F6	1240	0.000527390	1.469248953 Hartree
91	RY(3)F6	1241	0.000135608	2.070735068 Hartree
92	RY(4)F6	1242	0.000070716	2.002491200 Hartree
93	RY(5)F6	1243	0.000051781	1.772108668 Hartree
94	RY(6)F6	1244	0.000042680	1.736681206 Hartree
95	RY(7)F6	1245	0.000032069	1.610543955 Hartree
96	RY(8)F6	1246	0.000018647	1.587632336 Hartree
97	RY(9)F6	1247	0.000007279	3.028510680 Hartree
98	RY(10)F6	1248	0.000003266	2.473129759 Hartree

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