WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	Li2(1+,2)
Symmetry	D*H
Basis	6-311+G(2d,p)
UB3LYP Energy	-14.8233143848 Hartree
Dipole Moment	0.0000 Debye
Server	batch (331811)
CPU time	1.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.0000000	0.00000000000
b	15.1347974	0.50484250007
c	15.1347974	0.50484250007

Atom	Symbol	Charge
1	Li	0.500000
2	Li	0.500000

Display Range		- / 108
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGG	1	-2.23204 Hartree
2	SGU	1	-2.23201 Hartree
3	SGG	1	-0.33372 Hartree
4	SGU	0	-0.20013 Hartree
5	PIU	0	-0.18872 Hartree
6	PIU	0	-0.18872 Hartree
7	SGG	0	-0.16993 Hartree
8	PIG	0	-0.12608 Hartree
9	PIG	0	-0.12608 Hartree
10	SGG	0	-0.08655 Hartree
11	SGU	0	-0.07301 Hartree
12	PIU	0	-0.06947 Hartree
13	PIU	0	-0.06947 Hartree
14	SGG	0	-0.06206 Hartree
15	SGU	0	-0.05229 Hartree
16	PIG	0	-0.05006 Hartree
17	PIG	0	-0.05006 Hartree
18	SGU	0	-0.03815 Hartree
19	SGG	0	-0.02906 Hartree
20	PIU	0	-0.02131 Hartree
21	PIU	0	-0.02131 Hartree
22	SGG	0	-0.01550 Hartree
23	PIG	0	-0.00484 Hartree
24	PIG	0	-0.00484 Hartree
25	SGU	0	0.00010 Hartree
26	SGU	0	0.02067 Hartree
27	DLTG	0	0.02374 Hartree
28	DLTG	0	0.02374 Hartree
29	PIU	0	0.04101 Hartree
30	PIU	0	0.04101 Hartree
31	DLTU	0	0.09177 Hartree
32	DLTU	0	0.09177 Hartree
33	SGG	0	0.13683 Hartree
34	PIG	0	0.18355 Hartree
35	PIG	0	0.18355 Hartree
36	SGU	0	0.25103 Hartree
37	PIU	0	0.26550 Hartree
38	PIU	0	0.26550 Hartree
39	SGU	0	0.27427 Hartree
40	PIG	0	0.28231 Hartree
41	PIG	0	0.28231 Hartree
42	SGG	0	0.32300 Hartree
43	DLTG	0	0.95735 Hartree
44	DLTG	0	0.95736 Hartree
45	DLTU	0	0.97748 Hartree
46	DLTU	0	0.97749 Hartree
47	PIU	0	0.98291 Hartree
48	PIU	0	0.98291 Hartree
49	PIG	0	0.98893 Hartree
50	PIG	0	0.98893 Hartree
51	SGG	0	1.01358 Hartree
52	SGU	0	1.03529 Hartree
53	SGG	0	3.27999 Hartree
54	SGU	0	3.53275 Hartree
55	SGU	1	-2.22709 Hartree
56	SGG	1	-2.22708 Hartree
57	SGG	0	-0.23783 Hartree
58	SGU	0	-0.19431 Hartree
59	PIU	0	-0.16073 Hartree
60	PIU	0	-0.16073 Hartree
61	SGG	0	-0.15253 Hartree
62	PIG	0	-0.11712 Hartree
63	PIG	0	-0.11712 Hartree
64	SGG	0	-0.07895 Hartree
65	SGU	0	-0.06648 Hartree
66	PIU	0	-0.06361 Hartree
67	PIU	0	-0.06361 Hartree
68	SGG	0	-0.05595 Hartree
69	PIG	0	-0.04734 Hartree
70	PIG	0	-0.04734 Hartree
71	SGU	0	-0.04360 Hartree
72	SGU	0	-0.03232 Hartree
73	SGG	0	-0.01713 Hartree
74	PIU	0	-0.01649 Hartree
75	PIU	0	-0.01649 Hartree
76	SGG	0	-0.01202 Hartree
77	PIG	0	-0.00088 Hartree
78	PIG	0	-0.00088 Hartree
79	SGU	0	0.00242 Hartree
80	SGU	0	0.03181 Hartree
81	DLTG	0	0.05047 Hartree
82	DLTG	0	0.05057 Hartree
83	PIU	0	0.06829 Hartree
84	PIU	0	0.06829 Hartree
85	DLTU	0	0.10932 Hartree
86	DLTU	0	0.10940 Hartree
87	SGG	0	0.15693 Hartree
88	PIG	0	0.19778 Hartree
89	PIG	0	0.19778 Hartree
90	SGU	0	0.25585 Hartree
91	PIU	0	0.26823 Hartree
92	PIU	0	0.26823 Hartree
93	SGU	0	0.28503 Hartree
94	PIG	0	0.28695 Hartree
95	PIG	0	0.28695 Hartree
96	SGG	0	0.33819 Hartree
97	DLTG	0	0.94627 Hartree
98	DLTG	0	0.94630 Hartree
99	DLTU	0	0.96633 Hartree
100	DLTU	0	0.96636 Hartree
101	PIU	0	0.98363 Hartree
102	PIU	0	0.98363 Hartree
103	PIG	0	0.98946 Hartree
104	PIG	0	0.98946 Hartree
105	SGG	0	1.01624 Hartree
106	SGU	0	1.03781 Hartree
107	SGG	0	3.28655 Hartree
108	SGU	0	3.53985 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	Li	0.00000
2	Li	0.00000

Atom	Symbol	Charge
1	Li	0.50000
2	Li	0.50000

Display Range		- / 54
Orbital	Description	Occupancy	Energy	Actions
1	Li1 Cor(1s)	0.999979689	-2.231971682 Hartree
2	Li1 Val(2s)	0.410787627	-0.247034428 Hartree
3	Li1 Ryd(4s)	0.000000354	0.347478092 Hartree
4	Li1 Ryd(3s)	0.000000527	1.744383352 Hartree
5	Li1 Ryd(5s)	0.000000003	0.978885141 Hartree
6	Li1 Ryd(2p)	0.000000000	-0.142032399 Hartree
7	Li1 Ryd(4p)	0.000000000	0.262503676 Hartree
8	Li1 Ryd(5p)	0.000000000	-0.007327509 Hartree
9	Li1 Ryd(3p)	0.000000000	-0.048450255 Hartree
10	Li1 Ryd(2p)	0.000000000	-0.142032399 Hartree
11	Li1 Ryd(4p)	0.000000000	0.262503676 Hartree
12	Li1 Ryd(5p)	0.000000000	-0.007327509 Hartree
13	Li1 Ryd(3p)	0.000000000	-0.048450255 Hartree
14	Li1 Ryd(2p)	0.087073160	-0.109086572 Hartree
15	Li1 Ryd(3p)	0.000014289	0.298749446 Hartree
16	Li1 Ryd(5p)	0.000000001	0.084181540 Hartree
17	Li1 Ryd(4p)	0.000000190	0.137223315 Hartree
18	Li1 Ryd(3d)	0.000000000	0.088609709 Hartree
19	Li1 Ryd(4d)	0.000000000	0.936568977 Hartree
20	Li1 Ryd(3d)	0.000000000	0.122709008 Hartree
21	Li1 Ryd(4d)	0.000000000	0.954459248 Hartree
22	Li1 Ryd(3d)	0.000000000	0.122709008 Hartree
23	Li1 Ryd(4d)	0.000000000	0.954459248 Hartree
24	Li1 Ryd(3d)	0.000000000	0.088609811 Hartree
25	Li1 Ryd(4d)	0.000000000	0.936564922 Hartree
26	Li1 Ryd(3d)	0.002144039	0.186684163 Hartree
27	Li1 Ryd(4d)	0.000000121	0.982039616 Hartree
28	Li2 Cor(1s)	0.999979689	-2.231971682 Hartree
29	Li2 Val(2s)	0.410787627	-0.247034427 Hartree
30	Li2 Ryd(4s)	0.000000354	0.347477885 Hartree
31	Li2 Ryd(3s)	0.000000527	1.744383149 Hartree
32	Li2 Ryd(5s)	0.000000003	0.978885441 Hartree
33	Li2 Ryd(2p)	0.000000000	-0.142032399 Hartree
34	Li2 Ryd(3p)	0.000000000	0.262503676 Hartree
35	Li2 Ryd(5p)	0.000000000	-0.007327510 Hartree
36	Li2 Ryd(4p)	0.000000000	-0.048450255 Hartree
37	Li2 Ryd(2p)	0.000000000	-0.142032399 Hartree
38	Li2 Ryd(3p)	0.000000000	0.262503676 Hartree
39	Li2 Ryd(5p)	0.000000000	-0.007327510 Hartree
40	Li2 Ryd(4p)	0.000000000	-0.048450255 Hartree
41	Li2 Ryd(2p)	0.087073160	-0.109086572 Hartree
42	Li2 Ryd(3p)	0.000014289	0.298749446 Hartree
43	Li2 Ryd(5p)	0.000000001	0.084181538 Hartree
44	Li2 Ryd(4p)	0.000000190	0.137223315 Hartree
45	Li2 Ryd(3d)	0.000000000	0.088609709 Hartree
46	Li2 Ryd(4d)	0.000000000	0.936568978 Hartree
47	Li2 Ryd(3d)	0.000000000	0.122709007 Hartree
48	Li2 Ryd(4d)	0.000000000	0.954459248 Hartree
49	Li2 Ryd(3d)	0.000000000	0.122709007 Hartree
50	Li2 Ryd(4d)	0.000000000	0.954459248 Hartree
51	Li2 Ryd(3d)	0.000000000	0.088609811 Hartree
52	Li2 Ryd(4d)	0.000000000	0.936564923 Hartree
53	Li2 Ryd(3d)	0.002144039	0.186684163 Hartree
54	Li2 Ryd(4d)	0.000000121	0.982039616 Hartree

Display Range		- / 108
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)Li1 s(100.00%)	0.999979689	-2.231971682 Hartree
2	CR(1)Li2 s(100.00%)	0.999979689	-2.231971682 Hartree
3	BD(1)Li1(Li2) 1s(82.16%)p0.21(17.41%)d0.01(0.43%)	0.500000068	-0.238045440 Hartree
4	BD(1)Li2(Li1) 2s(82.16%)p0.21(17.41%)d0.01(0.43%)	0.500000068	-0.238045440 Hartree
5	RY(1)Li1 s(2.79%)p27.93(78.05%)d6.85(19.15%)	0.000018185	0.432435192 Hartree
6	RY(2)Li1 s(28.07%)p1.60(44.86%)d0.96(27.06%)	0.000002058	0.313353143 Hartree
7	RY(3)Li1 s(73.40%)p0.35(25.70%)d0.01(0.90%)	0.000000000	0.508393969 Hartree
8	RY(4)Li1 s(68.12%)p0.45(30.39%)d0.02(1.49%)	0.000000000	0.687417231 Hartree
9	RY(5)Li1 s(0.00%)p1.00(100.00%)	0.000000000	-0.142032399 Hartree
10	RY(6)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.262503676 Hartree
11	RY(7)Li1 s(0.00%)p1.00(100.00%)	0.000000000	-0.007327509 Hartree
12	RY(8)Li1 s(0.00%)p1.00(100.00%)	0.000000000	-0.048450255 Hartree
13	RY(9)Li1 s(0.00%)p1.00(100.00%)	0.000000000	-0.142032399 Hartree
14	RY(10)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.262503676 Hartree
15	RY(11)Li1 s(0.00%)p1.00(100.00%)	0.000000000	-0.007327509 Hartree
16	RY(12)Li1 s(0.00%)p1.00(100.00%)	0.000000000	-0.048450255 Hartree
17	RY(13)Li1 s(27.67%)p2.17(60.14%)d0.44(12.18%)	0.000000000	0.181305941 Hartree
18	RY(14)Li1 s(25.51%)p1.92(49.10%)d1.00(25.40%)	0.000000000	0.217513435 Hartree
19	RY(15)Li1 s(22.17%)p3.40(75.37%)d0.11(2.46%)	0.000000000	0.478990946 Hartree
20	RY(16)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.088609709 Hartree
21	RY(17)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.936568977 Hartree
22	RY(18)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.122709008 Hartree
23	RY(19)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.954459248 Hartree
24	RY(20)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.122709008 Hartree
25	RY(21)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.954459248 Hartree
26	RY(22)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.088609811 Hartree
27	RY(23)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.936564922 Hartree
28	RY(24)Li1 s(65.25%)p0.27(17.44%)d0.27(17.31%)	0.000000000	0.871240206 Hartree
29	RY(25)Li1 s(4.86%)p0.32(1.53%)d19.26(93.61%)	0.000000000	0.950899042 Hartree
30	RY(1)Li2 s(2.79%)p27.93(78.05%)d6.85(19.15%)	0.000018185	0.432435187 Hartree
31	RY(2)Li2 s(28.07%)p1.60(44.86%)d0.96(27.06%)	0.000002058	0.313353046 Hartree
32	RY(3)Li2 s(62.85%)p0.54(33.63%)d0.06(3.53%)	0.000000000	1.227181144 Hartree
33	RY(4)Li2 s(81.90%)p0.21(17.41%)d0.01(0.69%)	0.000000000	0.785034443 Hartree
34	RY(5)Li2 s(0.00%)p1.00(100.00%)	0.000000000	-0.142032399 Hartree
35	RY(6)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.262503676 Hartree
36	RY(7)Li2 s(0.00%)p1.00(100.00%)	0.000000000	-0.007327510 Hartree
37	RY(8)Li2 s(0.00%)p1.00(100.00%)	0.000000000	-0.048450255 Hartree
38	RY(9)Li2 s(0.00%)p1.00(100.00%)	0.000000000	-0.142032399 Hartree
39	RY(10)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.262503676 Hartree
40	RY(11)Li2 s(0.00%)p1.00(100.00%)	0.000000000	-0.007327510 Hartree
41	RY(12)Li2 s(0.00%)p1.00(100.00%)	0.000000000	-0.048450255 Hartree
42	RY(13)Li2 s(37.09%)p0.71(26.32%)d0.99(36.59%)	0.000000000	0.186222137 Hartree
43	RY(14)Li2 s(10.76%)p8.15(87.68%)d0.15(1.57%)	0.000000000	0.147577382 Hartree
44	RY(15)Li2 s(14.46%)p5.76(83.28%)d0.16(2.25%)	0.000000000	0.099869354 Hartree
45	RY(16)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.088609709 Hartree
46	RY(17)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.936568978 Hartree
47	RY(18)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.122709007 Hartree
48	RY(19)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.954459248 Hartree
49	RY(20)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.122709007 Hartree
50	RY(21)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.954459248 Hartree
51	RY(22)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.088609811 Hartree
52	RY(23)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.936564923 Hartree
53	RY(24)Li2 s(79.81%)p0.14(10.89%)d0.12(9.30%)	0.000000000	0.459267615 Hartree
54	RY(25)Li2 s(0.11%)p4.35(0.46%)d99.99(99.44%)	0.000000000	0.990608686 Hartree
55	CR(1)Li1 s(100.00%)	0.999975628	-2.227028264 Hartree
56	CR(1)Li2 s(100.00%)	0.999975628	-2.227028264 Hartree
57	BD(1)Li1(Li2) 1s(82.16%)p0.21(17.41%)d0.01(0.43%)	0.000000000	-0.203972618 Hartree
58	BD(1)Li2(Li1) 2s(82.16%)p0.21(17.41%)d0.01(0.43%)	0.000000000	-0.203972617 Hartree
59	RY(1)Li1 s(2.79%)p27.93(78.05%)d6.85(19.15%)	0.000020190	0.308358636 Hartree
60	RY(2)Li1 s(28.07%)p1.60(44.86%)d0.96(27.06%)	0.000004182	0.034955781 Hartree
61	RY(3)Li1 s(73.40%)p0.35(25.70%)d0.01(0.90%)	0.000000000	0.317892439 Hartree
62	RY(4)Li1 s(68.12%)p0.45(30.39%)d0.02(1.49%)	0.000000000	1.783085703 Hartree
63	RY(5)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.854561471 Hartree
64	RY(6)Li1 s(0.00%)p1.00(100.00%)	0.000000000	-0.124845089 Hartree
65	RY(7)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.265612849 Hartree
66	RY(8)Li1 s(0.00%)p1.00(100.00%)	0.000000000	-0.000930271 Hartree
67	RY(9)Li1 s(0.00%)p1.00(100.00%)	0.000000000	-0.047657828 Hartree
68	RY(10)Li1 s(0.00%)p1.00(100.00%)	0.000000000	-0.124845089 Hartree
69	RY(11)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.265612849 Hartree
70	RY(12)Li1 s(0.00%)p1.00(100.00%)	0.000000000	-0.000930271 Hartree
71	RY(13)Li1 s(27.67%)p2.17(60.14%)d0.44(12.18%)	0.000000000	-0.047657828 Hartree
72	RY(14)Li1 s(25.51%)p1.92(49.10%)d1.00(25.40%)	0.000000000	0.238354091 Hartree
73	RY(15)Li1 s(22.17%)p3.40(75.37%)d0.11(2.46%)	0.000000000	0.119193378 Hartree
74	RY(16)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.107027565 Hartree
75	RY(17)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.929283992 Hartree
76	RY(18)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.145228151 Hartree
77	RY(19)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.956679981 Hartree
78	RY(20)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.145228151 Hartree
79	RY(21)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.956679981 Hartree
80	RY(22)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.106955323 Hartree
81	RY(23)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.929237769 Hartree
82	RY(24)Li1 s(65.25%)p0.27(17.44%)d0.27(17.31%)	0.000000000	0.461344384 Hartree
83	RY(25)Li1 s(4.86%)p0.32(1.53%)d19.26(93.61%)	0.000000000	0.615946380 Hartree
84	RY(1)Li2 s(2.79%)p27.93(78.05%)d6.85(19.15%)	0.000020190	0.308358638 Hartree
85	RY(2)Li2 s(28.07%)p1.60(44.86%)d0.96(27.06%)	0.000004182	0.034955773 Hartree
86	RY(3)Li2 s(62.85%)p0.54(33.63%)d0.06(3.53%)	0.000000000	0.317892237 Hartree
87	RY(4)Li2 s(81.90%)p0.21(17.41%)d0.01(0.69%)	0.000000000	1.783085487 Hartree
88	RY(5)Li2 s(0.00%)p1.00(100.00%)	0.000000000	1.002700688 Hartree
89	RY(6)Li2 s(0.00%)p1.00(100.00%)	0.000000000	-0.124845090 Hartree
90	RY(7)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.265612850 Hartree
91	RY(8)Li2 s(0.00%)p1.00(100.00%)	0.000000000	-0.000930271 Hartree
92	RY(9)Li2 s(0.00%)p1.00(100.00%)	0.000000000	-0.047657827 Hartree
93	RY(10)Li2 s(0.00%)p1.00(100.00%)	0.000000000	-0.124845090 Hartree
94	RY(11)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.265612850 Hartree
95	RY(12)Li2 s(0.00%)p1.00(100.00%)	0.000000000	-0.000930271 Hartree
96	RY(13)Li2 s(37.09%)p0.71(26.32%)d0.99(36.59%)	0.000000000	-0.047657827 Hartree
97	RY(14)Li2 s(10.76%)p8.15(87.68%)d0.15(1.57%)	0.000000000	0.090215174 Hartree
98	RY(15)Li2 s(14.46%)p5.76(83.28%)d0.16(2.25%)	0.000000000	0.119193387 Hartree
99	RY(16)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.107027565 Hartree
100	RY(17)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.929283993 Hartree
101	RY(18)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.145228150 Hartree
102	RY(19)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.956679981 Hartree
103	RY(20)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.145228150 Hartree
104	RY(21)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.956679981 Hartree
105	RY(22)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.106955323 Hartree
106	RY(23)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.929237770 Hartree
107	RY(24)Li2 s(79.81%)p0.14(10.89%)d0.12(9.30%)	0.000000000	0.461344398 Hartree
108	RY(25)Li2 s(0.11%)p4.35(0.46%)d99.99(99.44%)	0.000000000	0.615946371 Hartree

Display Range		- / 108
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)Li1	239	0.999979689	-2.231971682 Hartree
2	CR(1)Li2	240	0.999979689	-2.231971682 Hartree
3	BD(1)Li1-Li2	241, 242	1.000000000	-0.333726640 Hartree
4	BD*(1)Li1-Li2		0.000000136	-0.142364241 Hartree
5	RY(1)Li1	243	0.000018185	0.432435192 Hartree
6	RY(2)Li1	244	0.000002058	0.313353143 Hartree
7	RY(3)Li1	245	0.000000000	0.508393969 Hartree
8	RY(4)Li1	246	0.000000000	0.687417231 Hartree
9	RY(5)Li1	247	0.000000000	-0.142032399 Hartree
10	RY(6)Li1	248	0.000000000	0.262503676 Hartree
11	RY(7)Li1	249	0.000000000	-0.007327509 Hartree
12	RY(8)Li1	250	0.000000000	-0.048450255 Hartree
13	RY(9)Li1	251	0.000000000	-0.142032399 Hartree
14	RY(10)Li1	252	0.000000000	0.262503676 Hartree
15	RY(11)Li1	253	0.000000000	-0.007327509 Hartree
16	RY(12)Li1	254	0.000000000	-0.048450255 Hartree
17	RY(13)Li1	255	0.000000000	0.181305941 Hartree
18	RY(14)Li1	256	0.000000000	0.217513435 Hartree
19	RY(15)Li1	257	0.000000000	0.478990946 Hartree
20	RY(16)Li1	258	0.000000000	0.088609709 Hartree
21	RY(17)Li1	259	0.000000000	0.936568977 Hartree
22	RY(18)Li1	260	0.000000000	0.122709008 Hartree
23	RY(19)Li1	261	0.000000000	0.954459248 Hartree
24	RY(20)Li1	262	0.000000000	0.122709008 Hartree
25	RY(21)Li1	263	0.000000000	0.954459248 Hartree
26	RY(22)Li1	264	0.000000000	0.088609811 Hartree
27	RY(23)Li1	265	0.000000000	0.936564922 Hartree
28	RY(24)Li1	266	0.000000000	0.871240206 Hartree
29	RY(25)Li1	267	0.000000000	0.950899042 Hartree
30	RY(1)Li2	268	0.000018185	0.432435187 Hartree
31	RY(2)Li2	269	0.000002058	0.313353046 Hartree
32	RY(3)Li2	270	0.000000000	1.227181144 Hartree
33	RY(4)Li2	271	0.000000000	0.785034443 Hartree
34	RY(5)Li2	272	0.000000000	-0.142032399 Hartree
35	RY(6)Li2	273	0.000000000	0.262503676 Hartree
36	RY(7)Li2	274	0.000000000	-0.007327510 Hartree
37	RY(8)Li2	275	0.000000000	-0.048450255 Hartree
38	RY(9)Li2	276	0.000000000	-0.142032399 Hartree
39	RY(10)Li2	277	0.000000000	0.262503676 Hartree
40	RY(11)Li2	278	0.000000000	-0.007327510 Hartree
41	RY(12)Li2	279	0.000000000	-0.048450255 Hartree
42	RY(13)Li2	280	0.000000000	0.186222137 Hartree
43	RY(14)Li2	281	0.000000000	0.147577382 Hartree
44	RY(15)Li2	282	0.000000000	0.099869354 Hartree
45	RY(16)Li2	283	0.000000000	0.088609709 Hartree
46	RY(17)Li2	284	0.000000000	0.936568978 Hartree
47	RY(18)Li2	285	0.000000000	0.122709007 Hartree
48	RY(19)Li2	286	0.000000000	0.954459248 Hartree
49	RY(20)Li2	287	0.000000000	0.122709007 Hartree
50	RY(21)Li2	288	0.000000000	0.954459248 Hartree
51	RY(22)Li2	289	0.000000000	0.088609811 Hartree
52	RY(23)Li2	290	0.000000000	0.936564923 Hartree
53	RY(24)Li2	291	0.000000000	0.459267615 Hartree
54	RY(25)Li2	292	0.000000000	0.990608686 Hartree
55	CR(1)Li1	293	0.999975628	-2.227028264 Hartree
56	CR(1)Li2	294	0.999975628	-2.227028264 Hartree
57	BD(1)Li1-Li2	295, 296	0.000000000	-0.203972618 Hartree
58	BD*(1)Li1-Li2		0.000000000	-0.203972617 Hartree
59	RY(1)Li1	297	0.000020190	0.308358636 Hartree
60	RY(2)Li1	298	0.000004182	0.034955781 Hartree
61	RY(3)Li1	299	0.000000000	0.317892439 Hartree
62	RY(4)Li1	300	0.000000000	1.783085703 Hartree
63	RY(5)Li1	301	0.000000000	0.854561471 Hartree
64	RY(6)Li1	302	0.000000000	-0.124845089 Hartree
65	RY(7)Li1	303	0.000000000	0.265612849 Hartree
66	RY(8)Li1	304	0.000000000	-0.000930271 Hartree
67	RY(9)Li1	305	0.000000000	-0.047657828 Hartree
68	RY(10)Li1	306	0.000000000	-0.124845089 Hartree
69	RY(11)Li1	307	0.000000000	0.265612849 Hartree
70	RY(12)Li1	308	0.000000000	-0.000930271 Hartree
71	RY(13)Li1	309	0.000000000	-0.047657828 Hartree
72	RY(14)Li1	310	0.000000000	0.238354091 Hartree
73	RY(15)Li1	311	0.000000000	0.119193378 Hartree
74	RY(16)Li1	312	0.000000000	0.107027565 Hartree
75	RY(17)Li1	313	0.000000000	0.929283992 Hartree
76	RY(18)Li1	314	0.000000000	0.145228151 Hartree
77	RY(19)Li1	315	0.000000000	0.956679981 Hartree
78	RY(20)Li1	316	0.000000000	0.145228151 Hartree
79	RY(21)Li1	317	0.000000000	0.956679981 Hartree
80	RY(22)Li1	318	0.000000000	0.106955323 Hartree
81	RY(23)Li1	319	0.000000000	0.929237769 Hartree
82	RY(24)Li1	320	0.000000000	0.461344384 Hartree
83	RY(25)Li1	321	0.000000000	0.615946380 Hartree
84	RY(1)Li2	322	0.000020190	0.308358638 Hartree
85	RY(2)Li2	323	0.000004182	0.034955773 Hartree
86	RY(3)Li2	324	0.000000000	0.317892237 Hartree
87	RY(4)Li2	325	0.000000000	1.783085487 Hartree
88	RY(5)Li2	326	0.000000000	1.002700688 Hartree
89	RY(6)Li2	327	0.000000000	-0.124845090 Hartree
90	RY(7)Li2	328	0.000000000	0.265612850 Hartree
91	RY(8)Li2	329	0.000000000	-0.000930271 Hartree
92	RY(9)Li2	330	0.000000000	-0.047657827 Hartree
93	RY(10)Li2	331	0.000000000	-0.124845090 Hartree
94	RY(11)Li2	332	0.000000000	0.265612850 Hartree
95	RY(12)Li2	333	0.000000000	-0.000930271 Hartree
96	RY(13)Li2	334	0.000000000	-0.047657827 Hartree
97	RY(14)Li2	335	0.000000000	0.090215174 Hartree
98	RY(15)Li2	336	0.000000000	0.119193387 Hartree
99	RY(16)Li2	337	0.000000000	0.107027565 Hartree
100	RY(17)Li2	338	0.000000000	0.929283993 Hartree
101	RY(18)Li2	339	0.000000000	0.145228150 Hartree
102	RY(19)Li2	340	0.000000000	0.956679981 Hartree
103	RY(20)Li2	341	0.000000000	0.145228150 Hartree
104	RY(21)Li2	342	0.000000000	0.956679981 Hartree
105	RY(22)Li2	343	0.000000000	0.106955323 Hartree
106	RY(23)Li2	344	0.000000000	0.929237770 Hartree
107	RY(24)Li2	345	0.000000000	0.461344398 Hartree
108	RY(25)Li2	346	0.000000000	0.615946371 Hartree

"WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL