WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/DGDZVP SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	F4Xe
Symmetry	D4H
Basis	DGDZVP
RB3LYP Energy	-7633.17863549 Hartree
Dipole Moment	0.0000 Debye
Server	batch (467498)
CPU time	16.3 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 92
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1G	2	********** Hartree
2	A1G	2	-184.93136 Hartree
3	EU	2	-174.05629 Hartree
4	EU	2	-174.05629 Hartree
5	A2U	2	-174.05231 Hartree
6	A1G	2	-38.27280 Hartree
7	EU	2	-33.64791 Hartree
8	EU	2	-33.64791 Hartree
9	A2U	2	-33.63576 Hartree
10	B1G	2	-25.03266 Hartree
11	B2G	2	-25.03263 Hartree
12	EG	2	-25.02423 Hartree
13	EG	2	-25.02423 Hartree
14	A1G	2	-25.02143 Hartree
15	B1G	2	-24.72256 Hartree
16	A1G	2	-24.72256 Hartree
17	EU	2	-24.72256 Hartree
18	EU	2	-24.72256 Hartree
19	A1G	2	-7.18868 Hartree
20	EU	2	-5.53152 Hartree
21	EU	2	-5.53152 Hartree
22	A2U	2	-5.50519 Hartree
23	B1G	2	-2.65750 Hartree
24	B2G	2	-2.65640 Hartree
25	EG	2	-2.63499 Hartree
26	EG	2	-2.63499 Hartree
27	A1G	2	-2.62795 Hartree
28	A1G	2	-1.22465 Hartree
29	EU	2	-1.20013 Hartree
30	EU	2	-1.20013 Hartree
31	B1G	2	-1.18701 Hartree
32	A1G	2	-0.88177 Hartree
33	EU	2	-0.60175 Hartree
34	EU	2	-0.60175 Hartree
35	A2U	2	-0.54079 Hartree
36	B1G	2	-0.47837 Hartree
37	B2G	2	-0.47620 Hartree
38	EG	2	-0.45576 Hartree
39	EG	2	-0.45576 Hartree
40	EU	2	-0.44587 Hartree
41	EU	2	-0.44587 Hartree
42	B2U	2	-0.44530 Hartree
43	A2G	2	-0.43109 Hartree
44	A1G	2	-0.39904 Hartree
45	A2U	2	-0.38893 Hartree
46	EU	0	-0.18546 Hartree
47	EU	0	-0.18546 Hartree
48	A2U	0	0.14908 Hartree
49	EU	0	0.17679 Hartree
50	EU	0	0.17679 Hartree
51	A1G	0	0.19356 Hartree
52	EG	0	0.20065 Hartree
53	EG	0	0.20065 Hartree
54	B2G	0	0.22188 Hartree
55	A1G	0	0.41244 Hartree
56	B1G	0	0.48740 Hartree
57	B2G	0	0.66497 Hartree
58	B2U	0	0.70403 Hartree
59	EU	0	0.70500 Hartree
60	EU	0	0.70500 Hartree
61	A1G	0	0.72796 Hartree
62	B1G	0	0.74854 Hartree
63	EG	0	0.75074 Hartree
64	EG	0	0.75074 Hartree
65	A2U	0	0.75934 Hartree
66	A2G	0	0.85272 Hartree
67	EU	0	0.85964 Hartree
68	EU	0	0.85964 Hartree
69	B1G	0	1.61877 Hartree
70	EU	0	1.72011 Hartree
71	EU	0	1.72011 Hartree
72	A1G	0	1.87155 Hartree
73	B2U	0	2.17370 Hartree
74	A2G	0	2.17886 Hartree
75	EU	0	2.19991 Hartree
76	EU	0	2.19991 Hartree
77	A2U	0	2.20316 Hartree
78	EG	0	2.21410 Hartree
79	EG	0	2.21410 Hartree
80	B1U	0	2.21631 Hartree
81	A1U	0	2.21669 Hartree
82	B1G	0	2.21817 Hartree
83	A1G	0	2.21973 Hartree
84	EU	0	2.22214 Hartree
85	EU	0	2.22214 Hartree
86	EG	0	2.28037 Hartree
87	EG	0	2.28037 Hartree
88	EU	0	2.30640 Hartree
89	EU	0	2.30640 Hartree
90	B2G	0	2.38111 Hartree
91	A1G	0	2.48725 Hartree
92	B1G	0	2.71199 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	Xe	2.22164
2	F	-0.55541
3	F	-0.55541
4	F	-0.55541
5	F	-0.55541

Natural Atomic Orbitals

Display Range		- / 92
Orbital	Description	Occupancy	Energy	Actions
1	Xe1 Cor(1s)	2.000000000	-1102.705532584 Hartree
2	Xe1 Cor(3s)	1.999999991	-105.399205021 Hartree
3	Xe1 Cor(2s)	2.000000000	-184.850470831 Hartree
4	Xe1 Cor(4s)	1.999999535	-50.603816074 Hartree
5	Xe1 Val(5s)	1.995325302	-0.856125468 Hartree
6	Xe1 Ryd(6s)	0.008096454	0.346065185 Hartree
7	Xe1 Cor(2p)	2.000000000	-167.135203992 Hartree
8	Xe1 Cor(4p)	1.999999922	-12.233662166 Hartree
9	Xe1 Cor(3p)	1.999990377	-33.866525021 Hartree
10	Xe1 Val(5p)	0.838037102	-0.393347804 Hartree
11	Xe1 Ryd(6p)	0.003058871	0.202820628 Hartree
12	Xe1 Cor(2p)	2.000000000	-167.135203992 Hartree
13	Xe1 Cor(4p)	1.999999922	-12.233662166 Hartree
14	Xe1 Cor(3p)	1.999990377	-33.866525021 Hartree
15	Xe1 Val(5p)	0.838037102	-0.393347804 Hartree
16	Xe1 Ryd(6p)	0.003058871	0.202820628 Hartree
17	Xe1 Cor(2p)	2.000000000	-167.130086962 Hartree
18	Xe1 Cor(4p)	1.999999756	-12.212965427 Hartree
19	Xe1 Cor(3p)	1.999999710	-33.850109299 Hartree
20	Xe1 Val(5p)	1.996534079	-0.481644600 Hartree
21	Xe1 Ryd(6p)	0.003246018	0.153172620 Hartree
22	Xe1 Cor(3d)	1.999999521	-23.414678438 Hartree
23	Xe1 Cor(4d)	1.999982750	-4.274237690 Hartree
24	Xe1 Ryd(5d)	0.018095671	0.258982244 Hartree
25	Xe1 Cor(3d)	1.999999797	-23.406385545 Hartree
26	Xe1 Cor(4d)	1.999989011	-4.252768185 Hartree
27	Xe1 Ryd(5d)	0.010665723	0.222031310 Hartree
28	Xe1 Cor(3d)	1.999999797	-23.406385545 Hartree
29	Xe1 Cor(4d)	1.999989011	-4.252768185 Hartree
30	Xe1 Ryd(5d)	0.010665723	0.222031310 Hartree
31	Xe1 Cor(3d)	1.999998863	-23.414705591 Hartree
32	Xe1 Cor(4d)	1.999891989	-4.274760999 Hartree
33	Xe1 Ryd(5d)	0.026161790	0.511118887 Hartree
34	Xe1 Cor(3d)	1.999999062	-23.403614937 Hartree
35	Xe1 Cor(4d)	1.999938727	-4.245532545 Hartree
36	Xe1 Ryd(5d)	0.027612450	0.296395780 Hartree
37	F2 Cor(1s)	1.999999816	-24.718304023 Hartree
38	F2 Val(2s)	1.980238065	-1.165127766 Hartree
39	F2 Ryd(3s)	0.000346378	1.763747220 Hartree
40	F2 Val(2p)	1.959870166	-0.446356429 Hartree
41	F2 Ryd(3p)	0.000194021	0.754026757 Hartree
42	F2 Val(2p)	1.617723423	-0.453187419 Hartree
43	F2 Ryd(3p)	0.000247330	0.805975912 Hartree
44	F2 Val(2p)	1.993933443	-0.448354568 Hartree
45	F2 Ryd(3p)	0.000098236	0.732198852 Hartree
46	F2 Ryd(3d)	0.000729564	2.232526067 Hartree
47	F2 Ryd(3d)	0.000001501	2.218332068 Hartree
48	F2 Ryd(3d)	0.000694663	2.225739416 Hartree
49	F2 Ryd(3d)	0.000997067	2.316755274 Hartree
50	F2 Ryd(3d)	0.000335508	2.251080807 Hartree
51	F3 Cor(1s)	1.999999816	-24.718304023 Hartree
52	F3 Val(2s)	1.980238065	-1.165127766 Hartree
53	F3 Ryd(3s)	0.000346378	1.763747220 Hartree
54	F3 Val(2p)	1.617723423	-0.453187419 Hartree
55	F3 Ryd(3p)	0.000247330	0.805975912 Hartree
56	F3 Val(2p)	1.959870166	-0.446356429 Hartree
57	F3 Ryd(3p)	0.000194021	0.754026757 Hartree
58	F3 Val(2p)	1.993933443	-0.448354568 Hartree
59	F3 Ryd(3p)	0.000098236	0.732198852 Hartree
60	F3 Ryd(3d)	0.000729564	2.232526067 Hartree
61	F3 Ryd(3d)	0.000694663	2.225739416 Hartree
62	F3 Ryd(3d)	0.000001501	2.218332068 Hartree
63	F3 Ryd(3d)	0.000997067	2.316755274 Hartree
64	F3 Ryd(3d)	0.000335508	2.251080807 Hartree
65	F4 Cor(1s)	1.999999816	-24.718304023 Hartree
66	F4 Val(2s)	1.980238065	-1.165127766 Hartree
67	F4 Ryd(3s)	0.000346378	1.763747220 Hartree
68	F4 Val(2p)	1.617723423	-0.453187419 Hartree
69	F4 Ryd(3p)	0.000247330	0.805975912 Hartree
70	F4 Val(2p)	1.959870166	-0.446356429 Hartree
71	F4 Ryd(3p)	0.000194021	0.754026757 Hartree
72	F4 Val(2p)	1.993933443	-0.448354568 Hartree
73	F4 Ryd(3p)	0.000098236	0.732198852 Hartree
74	F4 Ryd(3d)	0.000729564	2.232526067 Hartree
75	F4 Ryd(3d)	0.000694663	2.225739416 Hartree
76	F4 Ryd(3d)	0.000001501	2.218332068 Hartree
77	F4 Ryd(3d)	0.000997067	2.316755274 Hartree
78	F4 Ryd(3d)	0.000335508	2.251080807 Hartree
79	F5 Cor(1s)	1.999999816	-24.718304023 Hartree
80	F5 Val(2s)	1.980238065	-1.165127766 Hartree
81	F5 Ryd(3s)	0.000346378	1.763747220 Hartree
82	F5 Val(2p)	1.959870166	-0.446356429 Hartree
83	F5 Ryd(3p)	0.000194021	0.754026757 Hartree
84	F5 Val(2p)	1.617723423	-0.453187419 Hartree
85	F5 Ryd(3p)	0.000247330	0.805975912 Hartree
86	F5 Val(2p)	1.993933443	-0.448354568 Hartree
87	F5 Ryd(3p)	0.000098236	0.732198852 Hartree
88	F5 Ryd(3d)	0.000729564	2.232526067 Hartree
89	F5 Ryd(3d)	0.000001501	2.218332068 Hartree
90	F5 Ryd(3d)	0.000694663	2.225739416 Hartree
91	F5 Ryd(3d)	0.000997067	2.316755274 Hartree
92	F5 Ryd(3d)	0.000335508	2.251080807 Hartree

Natural Hybrid Orbitals

Display Range		- / 92
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)Xe1 s(100.00%)	2.000000000	-1102.705532584 Hartree
2	CR(2)Xe1 s(100.00%)	1.999999991	-105.399205021 Hartree
3	CR(3)Xe1 s(100.00%)	2.000000000	-184.850470831 Hartree
4	CR(4)Xe1 s(100.00%)	1.999999535	-50.603816074 Hartree
5	CR(5)Xe1 s(0.00%)p1.00(100.00%)	2.000000000	-167.135203992 Hartree
6	CR(6)Xe1 s(0.00%)p1.00(100.00%)	1.999999922	-12.233662166 Hartree
7	CR(7)Xe1 s(0.00%)p1.00(100.00%)	1.999990377	-33.866525021 Hartree
8	CR(8)Xe1 s(0.00%)p1.00(100.00%)	2.000000000	-167.135203992 Hartree
9	CR(9)Xe1 s(0.00%)p1.00(100.00%)	1.999999922	-12.233662166 Hartree
10	CR(10)Xe1 s(0.00%)p1.00(100.00%)	1.999990377	-33.866525021 Hartree
11	CR(11)Xe1 s(0.00%)p1.00(100.00%)	2.000000000	-167.130086962 Hartree
12	CR(12)Xe1 s(0.00%)p1.00(100.00%)	1.999999756	-12.212965427 Hartree
13	CR(13)Xe1 s(0.00%)p1.00(100.00%)	1.999999710	-33.850109299 Hartree
14	CR(14)Xe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999999521	-23.414678438 Hartree
15	CR(15)Xe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999982750	-4.274237690 Hartree
16	CR(16)Xe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999999797	-23.406385545 Hartree
17	CR(17)Xe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999989011	-4.252768185 Hartree
18	CR(18)Xe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999999797	-23.406385545 Hartree
19	CR(19)Xe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999989011	-4.252768185 Hartree
20	CR(20)Xe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998863	-23.414705591 Hartree
21	CR(21)Xe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999891989	-4.274760999 Hartree
22	CR(22)Xe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999999062	-23.403614937 Hartree
23	CR(23)Xe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999938727	-4.245532545 Hartree
24	CR(1)F2 s(100.00%)	1.999999816	-24.718304023 Hartree
25	CR(1)F3 s(100.00%)	1.999999816	-24.718304023 Hartree
26	CR(1)F4 s(100.00%)	1.999999816	-24.718304023 Hartree
27	CR(1)F5 s(100.00%)	1.999999816	-24.718304023 Hartree
28	LP(1)Xe1 s(0.00%)p1.00(100.00%)	1.999527219	-0.482590244 Hartree
29	LP(2)Xe1 s(99.79%)p0.00(0.00%)d0.00(0.21%)	1.999494257	-0.856342517 Hartree
30	LP(1)F2 s(95.19%)p0.05(4.81%)d0.00(0.00%)	1.999613554	-1.115714179 Hartree
31	LP(2)F2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.994599784	-0.449092204 Hartree
32	LP(3)F2 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.960592966	-0.447110421 Hartree
33	LP(1)F3 s(95.19%)p0.05(4.81%)d0.00(0.00%)	1.999613554	-1.115714179 Hartree
34	LP(2)F3 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.994599784	-0.449092204 Hartree
35	LP(3)F3 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.960592966	-0.447110421 Hartree
36	LP(4)F3 s(4.81%)p19.79(95.12%)d0.02(0.08%)	1.599676625	-0.504052027 Hartree
37	LP(1)F4 s(95.19%)p0.05(4.81%)d0.00(0.00%)	1.999613554	-1.115714179 Hartree
38	LP(2)F4 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.994599784	-0.449092204 Hartree
39	LP(3)F4 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.960592966	-0.447110421 Hartree
40	LP(1)F5 s(95.19%)p0.05(4.81%)d0.00(0.00%)	1.999613554	-1.115714179 Hartree
41	LP(2)F5 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.994599784	-0.449092204 Hartree
42	LP(3)F5 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.960592966	-0.447110421 Hartree
43	LP(4)F5 s(4.81%)p19.79(95.12%)d0.02(0.08%)	1.599676625	-0.504052027 Hartree
44	BD(1)Xe1(F2) 1s(0.29%)p99.99(97.86%)d6.41(1.85%)	0.822452719	-0.375446091 Hartree
45	BD(1)F2(Xe1) 2s(4.80%)p19.80(95.11%)d0.02(0.08%)	1.599652327	-0.503820213 Hartree
46	BD(1)Xe1(F4) 1s(0.29%)p99.99(97.86%)d6.41(1.85%)	0.822452719	-0.375446091 Hartree
47	BD(1)F4(Xe1) 4s(4.80%)p19.80(95.11%)d0.02(0.08%)	1.599652327	-0.503820213 Hartree
48	RY(1)Xe1 s(24.58%)p0.10(2.35%)d2.97(73.07%)	0.050042226	0.180910166 Hartree
49	RY(2)Xe1 s(0.00%)p1.00(1.99%)d49.24(98.01%)	0.042062566	0.493186753 Hartree
50	RY(3)Xe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.018095671	0.258982244 Hartree
51	RY(4)Xe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.010665723	0.222031310 Hartree
52	RY(5)Xe1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.010665723	0.222031310 Hartree
53	RY(6)Xe1 s(0.01%)p99.99(99.97%)d1.35(0.02%)	0.001297217	0.200726328 Hartree
54	RY(7)Xe1 s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.001297122	0.200849467 Hartree
55	RY(8)Xe1 s(75.04%)p0.00(0.00%)d0.33(24.96%)	0.000289114	0.447962019 Hartree
56	RY(9)Xe1 s(0.00%)p1.00(100.00%)	0.000252878	0.154118265 Hartree
57	RY(1)F2 s(60.70%)p0.49(29.76%)d0.16(9.54%)	0.000530878	1.588529199 Hartree
58	RY(2)F2 s(0.00%)p1.00(98.28%)d0.02(1.72%)	0.000187364	0.766873809 Hartree
59	RY(3)F2 s(0.00%)p1.00(64.98%)d0.54(35.02%)	0.000119093	1.214221238 Hartree
60	RY(4)F2 s(0.60%)p54.21(32.54%)d99.99(66.86%)	0.000078483	1.943114659 Hartree
61	RY(5)F2 s(0.00%)p1.00(1.76%)d55.81(98.24%)	0.000013421	2.220433007 Hartree
62	RY(6)F2 s(37.26%)p0.94(34.99%)d0.74(27.75%)	0.000010090	1.440750939 Hartree
63	RY(7)F2 s(0.00%)p1.00(35.05%)d1.85(64.95%)	0.000007466	1.744454667 Hartree
64	RY(8)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000001501	2.218332068 Hartree
65	RY(9)F2 s(1.45%)p1.91(2.78%)d65.82(95.77%)	0.000002441	2.166383623 Hartree
66	RY(1)F3 s(60.81%)p0.49(29.71%)d0.16(9.48%)	0.000506608	1.589279771 Hartree
67	RY(2)F3 s(0.00%)p1.00(98.28%)d0.02(1.72%)	0.000187364	0.766873809 Hartree
68	RY(3)F3 s(0.00%)p1.00(64.98%)d0.54(35.02%)	0.000119093	1.214221238 Hartree
69	RY(4)F3 s(0.61%)p53.55(32.51%)d99.99(66.88%)	0.000078481	1.943209512 Hartree
70	RY(5)F3 s(0.00%)p1.00(1.76%)d55.81(98.24%)	0.000013421	2.220433007 Hartree
71	RY(6)F3 s(37.14%)p0.95(35.11%)d0.75(27.75%)	0.000010068	1.439467885 Hartree
72	RY(7)F3 s(0.00%)p1.00(35.05%)d1.85(64.95%)	0.000007466	1.744454667 Hartree
73	RY(8)F3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000001501	2.218332068 Hartree
74	RY(9)F3 s(1.45%)p1.89(2.74%)d66.19(95.81%)	0.000002436	2.167053065 Hartree
75	RY(1)F4 s(60.70%)p0.49(29.76%)d0.16(9.54%)	0.000530878	1.588529199 Hartree
76	RY(2)F4 s(0.00%)p1.00(98.28%)d0.02(1.72%)	0.000187364	0.766873809 Hartree
77	RY(3)F4 s(0.00%)p1.00(64.98%)d0.54(35.02%)	0.000119093	1.214221238 Hartree
78	RY(4)F4 s(0.60%)p54.21(32.54%)d99.99(66.86%)	0.000078483	1.943114659 Hartree
79	RY(5)F4 s(0.00%)p1.00(1.76%)d55.81(98.24%)	0.000013421	2.220433008 Hartree
80	RY(6)F4 s(37.26%)p0.94(34.99%)d0.74(27.75%)	0.000010090	1.440750939 Hartree
81	RY(7)F4 s(0.00%)p1.00(35.05%)d1.85(64.95%)	0.000007466	1.744454667 Hartree
82	RY(8)F4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000001501	2.218332068 Hartree
83	RY(9)F4 s(1.45%)p1.91(2.78%)d65.82(95.77%)	0.000002441	2.166383623 Hartree
84	RY(1)F5 s(60.81%)p0.49(29.71%)d0.16(9.48%)	0.000506608	1.589279771 Hartree
85	RY(2)F5 s(0.00%)p1.00(98.28%)d0.02(1.72%)	0.000187364	0.766873809 Hartree
86	RY(3)F5 s(0.00%)p1.00(64.98%)d0.54(35.02%)	0.000119093	1.214221238 Hartree
87	RY(4)F5 s(0.61%)p53.55(32.51%)d99.99(66.88%)	0.000078481	1.943209512 Hartree
88	RY(5)F5 s(0.00%)p1.00(1.76%)d55.81(98.24%)	0.000013421	2.220433007 Hartree
89	RY(6)F5 s(37.14%)p0.95(35.11%)d0.75(27.75%)	0.000010068	1.439467885 Hartree
90	RY(7)F5 s(0.00%)p1.00(35.05%)d1.85(64.95%)	0.000007466	1.744454667 Hartree
91	RY(8)F5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000001501	2.218332068 Hartree
92	RY(9)F5 s(1.45%)p1.89(2.74%)d66.19(95.81%)	0.000002436	2.167053065 Hartree

Natural Bond Orbitals

Display Range		- / 92
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)Xe1	288	2.000000000	-1102.705532584 Hartree
2	CR(2)Xe1	289	1.999999991	-105.399205021 Hartree
3	CR(3)Xe1	290	2.000000000	-184.850470831 Hartree
4	CR(4)Xe1	291	1.999999535	-50.603816074 Hartree
5	CR(5)Xe1	292	2.000000000	-167.135203992 Hartree
6	CR(6)Xe1	293	1.999999922	-12.233662166 Hartree
7	CR(7)Xe1	294	1.999990377	-33.866525021 Hartree
8	CR(8)Xe1	295	2.000000000	-167.135203992 Hartree
9	CR(9)Xe1	296	1.999999922	-12.233662166 Hartree
10	CR(10)Xe1	297	1.999990377	-33.866525021 Hartree
11	CR(11)Xe1	298	2.000000000	-167.130086962 Hartree
12	CR(12)Xe1	299	1.999999756	-12.212965427 Hartree
13	CR(13)Xe1	300	1.999999710	-33.850109299 Hartree
14	CR(14)Xe1	301	1.999999521	-23.414678438 Hartree
15	CR(15)Xe1	302	1.999982750	-4.274237690 Hartree
16	CR(16)Xe1	303	1.999999797	-23.406385545 Hartree
17	CR(17)Xe1	304	1.999989011	-4.252768185 Hartree
18	CR(18)Xe1	305	1.999999797	-23.406385545 Hartree
19	CR(19)Xe1	306	1.999989011	-4.252768185 Hartree
20	CR(20)Xe1	307	1.999998863	-23.414705591 Hartree
21	CR(21)Xe1	308	1.999891989	-4.274760999 Hartree
22	CR(22)Xe1	309	1.999999062	-23.403614937 Hartree
23	CR(23)Xe1	310	1.999938727	-4.245532545 Hartree
24	CR(1)F2	311	1.999999816	-24.718304023 Hartree
25	CR(1)F3	312	1.999999816	-24.718304023 Hartree
26	CR(1)F4	313	1.999999816	-24.718304023 Hartree
27	CR(1)F5	314	1.999999816	-24.718304023 Hartree
28	LP(1)Xe1	315	1.999527219	-0.482590244 Hartree
29	LP(2)Xe1	316	1.999494257	-0.856342517 Hartree
30	LP(1)F2	317	1.999613554	-1.115714179 Hartree
31	LP(2)F2	318	1.994599784	-0.449092204 Hartree
32	LP(3)F2	319	1.960592966	-0.447110421 Hartree
33	LP(1)F3	320	1.999613554	-1.115714179 Hartree
34	LP(2)F3	321	1.994599784	-0.449092204 Hartree
35	LP(3)F3	322	1.960592966	-0.447110421 Hartree
36	LP(4)F3	323	1.599676625	-0.504052027 Hartree
37	LP(1)F4	324	1.999613554	-1.115714179 Hartree
38	LP(2)F4	325	1.994599784	-0.449092204 Hartree
39	LP(3)F4	326	1.960592966	-0.447110421 Hartree
40	LP(1)F5	327	1.999613554	-1.115714179 Hartree
41	LP(2)F5	328	1.994599784	-0.449092204 Hartree
42	LP(3)F5	329	1.960592966	-0.447110421 Hartree
43	LP(4)F5	330	1.599676625	-0.504052027 Hartree
44	BD(1)Xe1-F2	331, 332	1.999538490	-0.632274406 Hartree
45	BD(1)Xe1-F4	333, 334	1.999538490	-0.632274406 Hartree
46	BD*(1)Xe1-F2		0.422566556	-0.246991898 Hartree
47	BD*(1)Xe1-F4		0.422566556	-0.246991898 Hartree
48	RY(1)Xe1	335	0.050042226	0.180910166 Hartree
49	RY(2)Xe1	336	0.042062566	0.493186753 Hartree
50	RY(3)Xe1	337	0.018095671	0.258982244 Hartree
51	RY(4)Xe1	338	0.010665723	0.222031310 Hartree
52	RY(5)Xe1	339	0.010665723	0.222031310 Hartree
53	RY(6)Xe1	340	0.001297217	0.200726328 Hartree
54	RY(7)Xe1	341	0.001297122	0.200849467 Hartree
55	RY(8)Xe1	342	0.000289114	0.447962019 Hartree
56	RY(9)Xe1	343	0.000252878	0.154118265 Hartree
57	RY(1)F2	344	0.000530878	1.588529199 Hartree
58	RY(2)F2	345	0.000187364	0.766873809 Hartree
59	RY(3)F2	346	0.000119093	1.214221238 Hartree
60	RY(4)F2	347	0.000078483	1.943114659 Hartree
61	RY(5)F2	348	0.000013421	2.220433007 Hartree
62	RY(6)F2	349	0.000010090	1.440750939 Hartree
63	RY(7)F2	350	0.000007466	1.744454667 Hartree
64	RY(8)F2	351	0.000001501	2.218332068 Hartree
65	RY(9)F2	352	0.000002441	2.166383623 Hartree
66	RY(1)F3	353	0.000506608	1.589279771 Hartree
67	RY(2)F3	354	0.000187364	0.766873809 Hartree
68	RY(3)F3	355	0.000119093	1.214221238 Hartree
69	RY(4)F3	356	0.000078481	1.943209512 Hartree
70	RY(5)F3	357	0.000013421	2.220433007 Hartree
71	RY(6)F3	358	0.000010068	1.439467885 Hartree
72	RY(7)F3	359	0.000007466	1.744454667 Hartree
73	RY(8)F3	360	0.000001501	2.218332068 Hartree
74	RY(9)F3	361	0.000002436	2.167053065 Hartree
75	RY(1)F4	362	0.000530878	1.588529199 Hartree
76	RY(2)F4	363	0.000187364	0.766873809 Hartree
77	RY(3)F4	364	0.000119093	1.214221238 Hartree
78	RY(4)F4	365	0.000078483	1.943114659 Hartree
79	RY(5)F4	366	0.000013421	2.220433008 Hartree
80	RY(6)F4	367	0.000010090	1.440750939 Hartree
81	RY(7)F4	368	0.000007466	1.744454667 Hartree
82	RY(8)F4	369	0.000001501	2.218332068 Hartree
83	RY(9)F4	370	0.000002441	2.166383623 Hartree
84	RY(1)F5	371	0.000506608	1.589279771 Hartree
85	RY(2)F5	372	0.000187364	0.766873809 Hartree
86	RY(3)F5	373	0.000119093	1.214221238 Hartree
87	RY(4)F5	374	0.000078481	1.943209512 Hartree
88	RY(5)F5	375	0.000013421	2.220433007 Hartree
89	RY(6)F5	376	0.000010068	1.439467885 Hartree
90	RY(7)F5	377	0.000007466	1.744454667 Hartree
91	RY(8)F5	378	0.000001501	2.218332068 Hartree
92	RY(9)F5	379	0.000002436	2.167053065 Hartree

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