WebMO Job Summary

Overview

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	-15.0320859307 Hartree
Dipole Moment	0.0000 Debye
Server	batch (331812)
CPU time	1.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	15.7465025	0.52524678589
c	15.7465025	0.52524678589

Partial Charges

Atom	Symbol	Charge
1	Li	-0.500000
2	Li	-0.500000

Molecular Orbitals

Display Range		- / 108
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGG	1	-1.86374 Hartree
2	SGU	1	-1.86373 Hartree
3	SGG	1	-0.01234 Hartree
4	SGU	1	0.02048 Hartree
5	SGG	0	0.05466 Hartree
6	SGU	0	0.05696 Hartree
7	PIU	0	0.06260 Hartree
8	PIU	0	0.06260 Hartree
9	PIG	0	0.06555 Hartree
10	PIG	0	0.06555 Hartree
11	SGG	0	0.08130 Hartree
12	SGU	0	0.08656 Hartree
13	SGG	0	0.08921 Hartree
14	PIU	0	0.09054 Hartree
15	PIU	0	0.09054 Hartree
16	PIG	0	0.11539 Hartree
17	PIG	0	0.11539 Hartree
18	SGU	0	0.13914 Hartree
19	SGG	0	0.17547 Hartree
20	PIU	0	0.19071 Hartree
21	PIU	0	0.19071 Hartree
22	SGG	0	0.19087 Hartree
23	SGU	0	0.20420 Hartree
24	PIG	0	0.21214 Hartree
25	PIG	0	0.21214 Hartree
26	SGU	0	0.28369 Hartree
27	DLTG	0	0.30123 Hartree
28	DLTG	0	0.30123 Hartree
29	PIU	0	0.31862 Hartree
30	PIU	0	0.31862 Hartree
31	DLTU	0	0.36160 Hartree
32	DLTU	0	0.36160 Hartree
33	SGG	0	0.40071 Hartree
34	PIG	0	0.45236 Hartree
35	PIG	0	0.45236 Hartree
36	SGU	0	0.51772 Hartree
37	PIU	0	0.56807 Hartree
38	PIU	0	0.56807 Hartree
39	SGU	0	0.57282 Hartree
40	PIG	0	0.57927 Hartree
41	PIG	0	0.57927 Hartree
42	SGG	0	0.63393 Hartree
43	DLTG	0	1.28574 Hartree
44	DLTG	0	1.28575 Hartree
45	DLTU	0	1.30379 Hartree
46	DLTU	0	1.30379 Hartree
47	PIU	0	1.31458 Hartree
48	PIU	0	1.31458 Hartree
49	PIG	0	1.32328 Hartree
50	PIG	0	1.32328 Hartree
51	SGG	0	1.32440 Hartree
52	SGU	0	1.38510 Hartree
53	SGG	0	3.64038 Hartree
54	SGU	0	3.90018 Hartree
55	SGG	1	-1.86189 Hartree
56	SGU	1	-1.86187 Hartree
57	SGG	1	-0.01205 Hartree
58	SGU	0	0.05463 Hartree
59	SGG	0	0.05886 Hartree
60	PIU	0	0.06268 Hartree
61	PIU	0	0.06268 Hartree
62	PIG	0	0.06790 Hartree
63	PIG	0	0.06790 Hartree
64	SGU	0	0.06959 Hartree
65	SGG	0	0.07900 Hartree
66	PIU	0	0.09121 Hartree
67	PIU	0	0.09121 Hartree
68	SGU	0	0.09300 Hartree
69	SGG	0	0.10473 Hartree
70	PIG	0	0.12477 Hartree
71	PIG	0	0.12477 Hartree
72	SGU	0	0.14952 Hartree
73	SGG	0	0.17512 Hartree
74	PIU	0	0.18982 Hartree
75	PIU	0	0.18982 Hartree
76	SGG	0	0.20278 Hartree
77	SGU	0	0.21473 Hartree
78	PIG	0	0.21960 Hartree
79	PIG	0	0.21960 Hartree
80	SGU	0	0.29108 Hartree
81	DLTG	0	0.30356 Hartree
82	DLTG	0	0.30356 Hartree
83	PIU	0	0.32854 Hartree
84	PIU	0	0.32854 Hartree
85	DLTU	0	0.36935 Hartree
86	DLTU	0	0.36935 Hartree
87	SGG	0	0.41057 Hartree
88	PIG	0	0.46546 Hartree
89	PIG	0	0.46546 Hartree
90	SGU	0	0.52933 Hartree
91	PIU	0	0.56863 Hartree
92	PIU	0	0.56863 Hartree
93	SGU	0	0.57752 Hartree
94	PIG	0	0.58060 Hartree
95	PIG	0	0.58060 Hartree
96	SGG	0	0.63657 Hartree
97	DLTG	0	1.28728 Hartree
98	DLTG	0	1.28728 Hartree
99	DLTU	0	1.30546 Hartree
100	DLTU	0	1.30547 Hartree
101	PIU	0	1.31538 Hartree
102	PIU	0	1.31538 Hartree
103	PIG	0	1.32398 Hartree
104	PIG	0	1.32398 Hartree
105	SGG	0	1.32600 Hartree
106	SGU	0	1.38493 Hartree
107	SGG	0	3.64308 Hartree
108	SGU	0	3.90360 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	Li	-0.50000
2	Li	-0.50000

Natural Population Analysis

Atom	Symbol	Charge
1	Li	0.00000
2	Li	0.00000

Natural Atomic Orbitals

Display Range		- / 54
Orbital	Description	Occupancy	Energy	Actions
1	Li1 Cor(1s)	0.999978630	-1.863680281 Hartree
2	Li1 Val(2s)	0.940042377	0.011394825 Hartree
3	Li1 Ryd(3s)	0.020446639	0.253323245 Hartree
4	Li1 Ryd(4s)	0.000125471	0.926566684 Hartree
5	Li1 Ryd(5s)	0.000001065	2.796654491 Hartree
6	Li1 Ryd(2p)	0.000000000	0.131186155 Hartree
7	Li1 Ryd(3p)	0.000000000	0.121217241 Hartree
8	Li1 Ryd(4p)	0.000000000	0.236616468 Hartree
9	Li1 Ryd(5p)	0.000000000	0.468376025 Hartree
10	Li1 Ryd(2p)	0.000000000	0.131186155 Hartree
11	Li1 Ryd(3p)	0.000000000	0.121217241 Hartree
12	Li1 Ryd(4p)	0.000000000	0.236616468 Hartree
13	Li1 Ryd(5p)	0.000000000	0.468376025 Hartree
14	Li1 Ryd(2p)	0.026392293	0.194257899 Hartree
15	Li1 Ryd(3p)	0.007699062	0.152361813 Hartree
16	Li1 Ryd(4p)	0.001520709	0.334046229 Hartree
17	Li1 Ryd(5p)	0.000004886	0.401568405 Hartree
18	Li1 Ryd(3d)	0.000000000	0.342215173 Hartree
19	Li1 Ryd(4d)	0.000000000	1.283969668 Hartree
20	Li1 Ryd(3d)	0.000000000	0.397515834 Hartree
21	Li1 Ryd(4d)	0.000000000	1.291643482 Hartree
22	Li1 Ryd(3d)	0.000000000	0.397515834 Hartree
23	Li1 Ryd(4d)	0.000000000	1.291643482 Hartree
24	Li1 Ryd(4d)	0.000000000	0.342214864 Hartree
25	Li1 Ryd(3d)	0.000000000	1.283967506 Hartree
26	Li1 Ryd(3d)	0.003779758	0.524703409 Hartree
27	Li1 Ryd(4d)	0.000009109	1.277790890 Hartree
28	Li2 Cor(1s)	0.999978630	-1.863680281 Hartree
29	Li2 Val(2s)	0.940042377	0.011394825 Hartree
30	Li2 Ryd(3s)	0.020446639	0.253323245 Hartree
31	Li2 Ryd(4s)	0.000125471	0.926566680 Hartree
32	Li2 Ryd(5s)	0.000001065	2.796654495 Hartree
33	Li2 Ryd(2p)	0.000000000	0.131186155 Hartree
34	Li2 Ryd(3p)	0.000000000	0.121217241 Hartree
35	Li2 Ryd(4p)	0.000000000	0.236616468 Hartree
36	Li2 Ryd(5p)	0.000000000	0.468376025 Hartree
37	Li2 Ryd(2p)	0.000000000	0.131186155 Hartree
38	Li2 Ryd(3p)	0.000000000	0.121217241 Hartree
39	Li2 Ryd(4p)	0.000000000	0.236616468 Hartree
40	Li2 Ryd(5p)	0.000000000	0.468376025 Hartree
41	Li2 Ryd(2p)	0.026392293	0.194257899 Hartree
42	Li2 Ryd(3p)	0.007699062	0.152361813 Hartree
43	Li2 Ryd(4p)	0.001520709	0.334046229 Hartree
44	Li2 Ryd(5p)	0.000004886	0.401568405 Hartree
45	Li2 Ryd(3d)	0.000000000	0.342215173 Hartree
46	Li2 Ryd(4d)	0.000000000	1.283969668 Hartree
47	Li2 Ryd(3d)	0.000000000	0.397515833 Hartree
48	Li2 Ryd(4d)	0.000000000	1.291643482 Hartree
49	Li2 Ryd(3d)	0.000000000	0.397515833 Hartree
50	Li2 Ryd(4d)	0.000000000	1.291643482 Hartree
51	Li2 Ryd(3d)	0.000000000	0.342214864 Hartree
52	Li2 Ryd(4d)	0.000000000	1.283967506 Hartree
53	Li2 Ryd(3d)	0.003779758	0.524703408 Hartree
54	Li2 Ryd(4d)	0.000009109	1.277790891 Hartree

Natural Hybrid Orbitals

Display Range		- / 108
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)Li1 s(100.00%)	0.999978630	-1.863680281 Hartree
2	CR(1)Li2 s(100.00%)	0.999978630	-1.863680281 Hartree
3	LP(1)Li1 s(97.52%)p0.02(2.11%)d0.00(0.37%)	0.968051033	0.010380880 Hartree
4	LP(1)Li2 s(97.52%)p0.02(2.11%)d0.00(0.37%)	0.968051033	0.010380880 Hartree
5	RY(1)Li1 s(51.89%)p0.92(47.57%)d0.01(0.53%)	0.031949001	0.195270006 Hartree
6	RY(2)Li1 s(16.18%)p2.74(44.30%)d2.44(39.53%)	0.000018676	0.697464014 Hartree
7	RY(3)Li1 s(12.50%)p6.87(85.89%)d0.13(1.61%)	0.000002660	0.531319095 Hartree
8	RY(4)Li1 s(38.51%)p0.98(37.85%)d0.61(23.63%)	0.000000000	0.844462094 Hartree
9	RY(5)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.131186155 Hartree
10	RY(6)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.121217241 Hartree
11	RY(7)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.236616468 Hartree
12	RY(8)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.468376025 Hartree
13	RY(9)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.131186155 Hartree
14	RY(10)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.121217241 Hartree
15	RY(11)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.236616468 Hartree
16	RY(12)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.468376025 Hartree
17	RY(13)Li1 s(40.17%)p1.08(43.23%)d0.41(16.60%)	0.000000000	0.655669636 Hartree
18	RY(14)Li1 s(57.39%)p0.73(41.66%)d0.02(0.95%)	0.000000000	0.628662560 Hartree
19	RY(15)Li1 s(32.88%)p2.04(66.96%)d0.00(0.16%)	0.000000000	0.347364147 Hartree
20	RY(16)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.342215173 Hartree
21	RY(17)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.283969668 Hartree
22	RY(18)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.397515834 Hartree
23	RY(19)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.291643482 Hartree
24	RY(20)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.397515834 Hartree
25	RY(21)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.291643482 Hartree
26	RY(22)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.342214864 Hartree
27	RY(23)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.283967506 Hartree
28	RY(24)Li1 s(45.13%)p0.49(22.04%)d0.73(32.82%)	0.000000000	1.848609754 Hartree
29	RY(25)Li1 s(7.82%)p1.07(8.38%)d10.72(83.80%)	0.000000000	1.113465704 Hartree
30	RY(1)Li2 s(51.89%)p0.92(47.57%)d0.01(0.53%)	0.031949001	0.195270006 Hartree
31	RY(2)Li2 s(16.18%)p2.74(44.30%)d2.44(39.53%)	0.000018676	0.697464011 Hartree
32	RY(3)Li2 s(12.50%)p6.87(85.89%)d0.13(1.61%)	0.000002660	0.531319134 Hartree
33	RY(4)Li2 s(49.27%)p1.03(50.57%)d0.00(0.16%)	0.000000000	0.839011261 Hartree
34	RY(5)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.131186155 Hartree
35	RY(6)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.121217241 Hartree
36	RY(7)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.236616468 Hartree
37	RY(8)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.468376025 Hartree
38	RY(9)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.131186155 Hartree
39	RY(10)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.121217241 Hartree
40	RY(11)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.236616468 Hartree
41	RY(12)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.468376025 Hartree
42	RY(13)Li2 s(33.58%)p0.78(26.27%)d1.20(40.16%)	0.000000000	1.505896340 Hartree
43	RY(14)Li2 s(57.09%)p0.75(42.85%)d0.00(0.06%)	0.000000000	0.482511017 Hartree
44	RY(15)Li2 s(38.97%)p1.17(45.62%)d0.40(15.41%)	0.000000000	1.122603208 Hartree
45	RY(16)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.342215173 Hartree
46	RY(17)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.283969668 Hartree
47	RY(18)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.397515833 Hartree
48	RY(19)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.291643482 Hartree
49	RY(20)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.397515833 Hartree
50	RY(21)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.291643482 Hartree
51	RY(22)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.342214864 Hartree
52	RY(23)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.283967506 Hartree
53	RY(24)Li2 s(40.66%)p1.29(52.64%)d0.16(6.70%)	0.000000000	0.268925736 Hartree
54	RY(25)Li2 s(2.35%)p0.93(2.19%)d40.70(95.46%)	0.000000000	1.219286298 Hartree
55	CR(1)Li1 s(100.00%)	0.999977458	-1.861824728 Hartree
56	CR(1)Li2 s(100.00%)	0.999977458	-1.861824728 Hartree
57	LP(1)Li1 s(97.52%)p0.02(2.11%)d0.00(0.37%)	0.500000066	0.054375201 Hartree
58	LP(1)Li2 s(97.52%)p0.02(2.11%)d0.00(0.37%)	0.500000066	0.054375201 Hartree
59	RY(1)Li1 s(51.89%)p0.92(47.57%)d0.01(0.53%)	0.000020257	0.696588560 Hartree
60	RY(2)Li1 s(16.18%)p2.74(44.30%)d2.44(39.53%)	0.000002218	0.465970276 Hartree
61	RY(3)Li1 s(12.50%)p6.87(85.89%)d0.13(1.61%)	0.000000000	0.279901941 Hartree
62	RY(4)Li1 s(38.51%)p0.98(37.85%)d0.61(23.63%)	0.000000000	0.996213481 Hartree
63	RY(5)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.135267844 Hartree
64	RY(6)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.124324542 Hartree
65	RY(7)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.238693589 Hartree
66	RY(8)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.469401903 Hartree
67	RY(9)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.135267844 Hartree
68	RY(10)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.124324542 Hartree
69	RY(11)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.238693589 Hartree
70	RY(12)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.469401903 Hartree
71	RY(13)Li1 s(40.17%)p1.08(43.23%)d0.41(16.60%)	0.000000000	0.655775191 Hartree
72	RY(14)Li1 s(57.39%)p0.73(41.66%)d0.02(0.95%)	0.000000000	0.352542293 Hartree
73	RY(15)Li1 s(32.88%)p2.04(66.96%)d0.00(0.16%)	0.000000000	0.821241156 Hartree
74	RY(16)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.347092544 Hartree
75	RY(17)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.285740432 Hartree
76	RY(18)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.409224433 Hartree
77	RY(19)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.292375109 Hartree
78	RY(20)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.409224433 Hartree
79	RY(21)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.292375109 Hartree
80	RY(22)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.347092316 Hartree
81	RY(23)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.285738110 Hartree
82	RY(24)Li1 s(45.13%)p0.49(22.04%)d0.73(32.82%)	0.000000000	1.528875295 Hartree
83	RY(25)Li1 s(7.82%)p1.07(8.38%)d10.72(83.80%)	0.000000000	1.094746601 Hartree
84	RY(1)Li2 s(51.89%)p0.92(47.57%)d0.01(0.53%)	0.000020257	0.696588559 Hartree
85	RY(2)Li2 s(16.18%)p2.74(44.30%)d2.44(39.53%)	0.000002218	0.465970289 Hartree
86	RY(3)Li2 s(12.50%)p6.87(85.89%)d0.13(1.61%)	0.000000000	0.216004683 Hartree
87	RY(4)Li2 s(49.27%)p1.03(50.57%)d0.00(0.16%)	0.000000000	1.074598688 Hartree
88	RY(5)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.135267844 Hartree
89	RY(6)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.124324542 Hartree
90	RY(7)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.238693589 Hartree
91	RY(8)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.469401903 Hartree
92	RY(9)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.135267844 Hartree
93	RY(10)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.124324542 Hartree
94	RY(11)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.238693589 Hartree
95	RY(12)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.469401903 Hartree
96	RY(13)Li2 s(33.58%)p0.78(26.27%)d1.20(40.16%)	0.000000000	0.701701669 Hartree
97	RY(14)Li2 s(57.09%)p0.75(42.85%)d0.00(0.06%)	0.000000000	0.325643560 Hartree
98	RY(15)Li2 s(38.97%)p1.17(45.62%)d0.40(15.41%)	0.000000000	1.309241875 Hartree
99	RY(16)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.347092543 Hartree
100	RY(17)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.285740432 Hartree
101	RY(18)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.409224433 Hartree
102	RY(19)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.292375110 Hartree
103	RY(20)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.409224433 Hartree
104	RY(21)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.292375110 Hartree
105	RY(22)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.347092316 Hartree
106	RY(23)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.285738110 Hartree
107	RY(24)Li2 s(40.66%)p1.29(52.64%)d0.16(6.70%)	0.000000000	0.916847627 Hartree
108	RY(25)Li2 s(2.35%)p0.93(2.19%)d40.70(95.46%)	0.000000000	1.185257844 Hartree

Natural Bond Orbitals

Display Range		- / 108
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)Li1	347	0.999978630	-1.863680281 Hartree
2	CR(1)Li2	348	0.999978630	-1.863680281 Hartree
3	LP(1)Li1	349	0.968051033	0.010380880 Hartree
4	LP(1)Li2	350	0.968051033	0.010380880 Hartree
5	RY(1)Li1	351	0.031949001	0.195270006 Hartree
6	RY(2)Li1	352	0.000018676	0.697464014 Hartree
7	RY(3)Li1	353	0.000002660	0.531319095 Hartree
8	RY(4)Li1	354	0.000000000	0.844462094 Hartree
9	RY(5)Li1	355	0.000000000	0.131186155 Hartree
10	RY(6)Li1	356	0.000000000	0.121217241 Hartree
11	RY(7)Li1	357	0.000000000	0.236616468 Hartree
12	RY(8)Li1	358	0.000000000	0.468376025 Hartree
13	RY(9)Li1	359	0.000000000	0.131186155 Hartree
14	RY(10)Li1	360	0.000000000	0.121217241 Hartree
15	RY(11)Li1	361	0.000000000	0.236616468 Hartree
16	RY(12)Li1	362	0.000000000	0.468376025 Hartree
17	RY(13)Li1	363	0.000000000	0.655669636 Hartree
18	RY(14)Li1	364	0.000000000	0.628662560 Hartree
19	RY(15)Li1	365	0.000000000	0.347364147 Hartree
20	RY(16)Li1	366	0.000000000	0.342215173 Hartree
21	RY(17)Li1	367	0.000000000	1.283969668 Hartree
22	RY(18)Li1	368	0.000000000	0.397515834 Hartree
23	RY(19)Li1	369	0.000000000	1.291643482 Hartree
24	RY(20)Li1	370	0.000000000	0.397515834 Hartree
25	RY(21)Li1	371	0.000000000	1.291643482 Hartree
26	RY(22)Li1	372	0.000000000	0.342214864 Hartree
27	RY(23)Li1	373	0.000000000	1.283967506 Hartree
28	RY(24)Li1	374	0.000000000	1.848609754 Hartree
29	RY(25)Li1	375	0.000000000	1.113465704 Hartree
30	RY(1)Li2	376	0.031949001	0.195270006 Hartree
31	RY(2)Li2	377	0.000018676	0.697464011 Hartree
32	RY(3)Li2	378	0.000002660	0.531319134 Hartree
33	RY(4)Li2	379	0.000000000	0.839011261 Hartree
34	RY(5)Li2	380	0.000000000	0.131186155 Hartree
35	RY(6)Li2	381	0.000000000	0.121217241 Hartree
36	RY(7)Li2	382	0.000000000	0.236616468 Hartree
37	RY(8)Li2	383	0.000000000	0.468376025 Hartree
38	RY(9)Li2	384	0.000000000	0.131186155 Hartree
39	RY(10)Li2	385	0.000000000	0.121217241 Hartree
40	RY(11)Li2	386	0.000000000	0.236616468 Hartree
41	RY(12)Li2	387	0.000000000	0.468376025 Hartree
42	RY(13)Li2	388	0.000000000	1.505896340 Hartree
43	RY(14)Li2	389	0.000000000	0.482511017 Hartree
44	RY(15)Li2	390	0.000000000	1.122603208 Hartree
45	RY(16)Li2	391	0.000000000	0.342215173 Hartree
46	RY(17)Li2	392	0.000000000	1.283969668 Hartree
47	RY(18)Li2	393	0.000000000	0.397515833 Hartree
48	RY(19)Li2	394	0.000000000	1.291643482 Hartree
49	RY(20)Li2	395	0.000000000	0.397515833 Hartree
50	RY(21)Li2	396	0.000000000	1.291643482 Hartree
51	RY(22)Li2	397	0.000000000	0.342214864 Hartree
52	RY(23)Li2	398	0.000000000	1.283967506 Hartree
53	RY(24)Li2	399	0.000000000	0.268925736 Hartree
54	RY(25)Li2	400	0.000000000	1.219286298 Hartree
55	CR(1)Li1	401	0.999977458	-1.861824728 Hartree
56	CR(1)Li2	402	0.999977458	-1.861824728 Hartree
57	LP(1)Li1	403	1.000000000	-0.012053308 Hartree
58	LP(1)Li2	404	0.000000133	0.120803710 Hartree
59	RY(1)Li1	405	0.000020257	0.696588560 Hartree
60	RY(2)Li1	406	0.000002218	0.465970276 Hartree
61	RY(3)Li1	407	0.000000000	0.279901941 Hartree
62	RY(4)Li1	408	0.000000000	0.996213481 Hartree
63	RY(5)Li1	409	0.000000000	0.135267844 Hartree
64	RY(6)Li1	410	0.000000000	0.124324542 Hartree
65	RY(7)Li1	411	0.000000000	0.238693589 Hartree
66	RY(8)Li1	412	0.000000000	0.469401903 Hartree
67	RY(9)Li1	413	0.000000000	0.135267844 Hartree
68	RY(10)Li1	414	0.000000000	0.124324542 Hartree
69	RY(11)Li1	415	0.000000000	0.238693589 Hartree
70	RY(12)Li1	416	0.000000000	0.469401903 Hartree
71	RY(13)Li1	417	0.000000000	0.655775191 Hartree
72	RY(14)Li1	418	0.000000000	0.352542293 Hartree
73	RY(15)Li1	419	0.000000000	0.821241156 Hartree
74	RY(16)Li1	420	0.000000000	0.347092544 Hartree
75	RY(17)Li1	421	0.000000000	1.285740432 Hartree
76	RY(18)Li1	422	0.000000000	0.409224433 Hartree
77	RY(19)Li1	423	0.000000000	1.292375109 Hartree
78	RY(20)Li1	424	0.000000000	0.409224433 Hartree
79	RY(21)Li1	425	0.000000000	1.292375109 Hartree
80	RY(22)Li1	426	0.000000000	0.347092316 Hartree
81	RY(23)Li1	427	0.000000000	1.285738110 Hartree
82	RY(24)Li1	428	0.000000000	1.528875295 Hartree
83	RY(25)Li1	429	0.000000000	1.094746601 Hartree
84	RY(1)Li2	430	0.000020257	0.696588559 Hartree
85	RY(2)Li2	431	0.000002218	0.465970289 Hartree
86	RY(3)Li2	432	0.000000000	0.216004683 Hartree
87	RY(4)Li2	433	0.000000000	1.074598688 Hartree
88	RY(5)Li2	434	0.000000000	0.135267844 Hartree
89	RY(6)Li2	435	0.000000000	0.124324542 Hartree
90	RY(7)Li2	436	0.000000000	0.238693589 Hartree
91	RY(8)Li2	437	0.000000000	0.469401903 Hartree
92	RY(9)Li2	438	0.000000000	0.135267844 Hartree
93	RY(10)Li2	439	0.000000000	0.124324542 Hartree
94	RY(11)Li2	440	0.000000000	0.238693589 Hartree
95	RY(12)Li2	441	0.000000000	0.469401903 Hartree
96	RY(13)Li2	442	0.000000000	0.701701669 Hartree
97	RY(14)Li2	443	0.000000000	0.325643560 Hartree
98	RY(15)Li2	444	0.000000000	1.309241875 Hartree
99	RY(16)Li2	445	0.000000000	0.347092543 Hartree
100	RY(17)Li2	446	0.000000000	1.285740432 Hartree
101	RY(18)Li2	447	0.000000000	0.409224433 Hartree
102	RY(19)Li2	448	0.000000000	1.292375110 Hartree
103	RY(20)Li2	449	0.000000000	0.409224433 Hartree
104	RY(21)Li2	450	0.000000000	1.292375110 Hartree
105	RY(22)Li2	451	0.000000000	0.347092316 Hartree
106	RY(23)Li2	452	0.000000000	1.285738110 Hartree
107	RY(24)Li2	453	0.000000000	0.916847627 Hartree
108	RY(25)Li2	454	0.000000000	1.185257844 Hartree

Quote

A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin

WebMO Job Summary

324059: [Li2] -, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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