WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	F4N2
Symmetry	C2H
Basis	6-31G(d)
RB3LYP Energy	-508.551080909 Hartree
Dipole Moment	0.0000 Debye
Server	batch (498891)
CPU time	5.3 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 90
Orbital	Symmetry	Occupancy	Energy	Actions
1	BU	2	-24.77063 Hartree
2	AG	2	-24.77063 Hartree
3	BG	2	-24.77063 Hartree
4	AU	2	-24.77063 Hartree
5	AG	2	-14.58220 Hartree
6	BU	2	-14.58210 Hartree
7	AG	2	-1.34796 Hartree
8	BU	2	-1.30845 Hartree
9	AU	2	-1.24483 Hartree
10	BG	2	-1.22972 Hartree
11	AG	2	-0.92777 Hartree
12	BU	2	-0.76957 Hartree
13	AG	2	-0.62866 Hartree
14	AU	2	-0.62825 Hartree
15	BG	2	-0.58622 Hartree
16	BU	2	-0.57881 Hartree
17	AG	2	-0.52335 Hartree
18	BU	2	-0.48157 Hartree
19	AU	2	-0.46681 Hartree
20	BG	2	-0.45784 Hartree
21	AU	2	-0.44128 Hartree
22	AG	2	-0.43781 Hartree
23	BG	2	-0.42785 Hartree
24	BU	2	-0.38539 Hartree
25	AG	2	-0.32523 Hartree
26	AU	0	-0.01570 Hartree
27	BU	0	-0.01178 Hartree
28	BU	0	0.03196 Hartree
29	AG	0	0.04464 Hartree
30	BG	0	0.05486 Hartree
31	BU	0	0.55774 Hartree
32	AU	0	0.58511 Hartree
33	AG	0	0.59276 Hartree
34	BU	0	0.61230 Hartree
35	BG	0	0.61978 Hartree
36	AG	0	0.66766 Hartree
37	AG	0	0.80304 Hartree
38	BU	0	0.95915 Hartree
39	AG	0	0.96853 Hartree
40	BG	0	1.01278 Hartree
41	AU	0	1.01867 Hartree
42	BU	0	1.08737 Hartree
43	AU	0	1.12773 Hartree
44	BU	0	1.13875 Hartree
45	AG	0	1.17142 Hartree
46	BU	0	1.26294 Hartree
47	AU	0	1.26639 Hartree
48	AG	0	1.31024 Hartree
49	AU	0	1.31846 Hartree
50	BG	0	1.32295 Hartree
51	BG	0	1.33941 Hartree
52	AG	0	1.37427 Hartree
53	BU	0	1.38229 Hartree
54	BG	0	1.49959 Hartree
55	BU	0	1.51139 Hartree
56	AG	0	1.61701 Hartree
57	BG	0	1.64287 Hartree
58	AG	0	1.70468 Hartree
59	AU	0	1.76955 Hartree
60	BU	0	1.79885 Hartree
61	BG	0	1.80989 Hartree
62	AU	0	1.81973 Hartree
63	AG	0	1.82080 Hartree
64	AU	0	1.83763 Hartree
65	BU	0	1.90441 Hartree
66	BG	0	1.91813 Hartree
67	AG	0	1.93233 Hartree
68	BG	0	2.00541 Hartree
69	BG	0	2.07230 Hartree
70	AG	0	2.07308 Hartree
71	AU	0	2.07325 Hartree
72	AU	0	2.13966 Hartree
73	BU	0	2.15696 Hartree
74	BU	0	2.21320 Hartree
75	AU	0	2.30834 Hartree
76	AG	0	2.50136 Hartree
77	BG	0	2.53500 Hartree
78	BU	0	2.59471 Hartree
79	AG	0	2.64753 Hartree
80	BU	0	2.71344 Hartree
81	BG	0	2.98975 Hartree
82	AG	0	3.02773 Hartree
83	AU	0	3.04663 Hartree
84	BU	0	3.06679 Hartree
85	AG	0	3.51069 Hartree
86	BU	0	3.83251 Hartree
87	BG	0	3.90813 Hartree
88	AU	0	4.32340 Hartree
89	AG	0	4.40498 Hartree
90	BU	0	4.82765 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	0.43484
2	N	0.43484
3	F	-0.21742
4	F	-0.21742
5	F	-0.21742
6	F	-0.21742

Natural Atomic Orbitals

Display Range		- / 90
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1S)	1.999760522	-14.498623197 Hartree
2	N1 Val(2S)	1.599786233	-0.731424175 Hartree
3	N1 Ryd(3S)	0.008259742	1.476676358 Hartree
4	N1 Ryd(4S)	0.000053995	3.838405847 Hartree
5	N1 Val(2p)	1.349576929	-0.320741496 Hartree
6	N1 Ryd(3p)	0.004082587	0.731256656 Hartree
7	N1 Val(2p)	0.892910538	-0.293258909 Hartree
8	N1 Ryd(3p)	0.005780705	0.721461820 Hartree
9	N1 Val(2p)	0.682491847	-0.263819225 Hartree
10	N1 Ryd(3p)	0.008790287	0.757489232 Hartree
11	N1 Ryd(3d)	0.003225147	2.181343843 Hartree
12	N1 Ryd(3d)	0.003394196	2.305361274 Hartree
13	N1 Ryd(3d)	0.002095063	2.122736026 Hartree
14	N1 Ryd(3d)	0.002268834	2.071632785 Hartree
15	N1 Ryd(3d)	0.002679967	2.177222809 Hartree
16	N2 Cor(1S)	1.999760522	-14.498623197 Hartree
17	N2 Val(2S)	1.599786233	-0.731424175 Hartree
18	N2 Ryd(3S)	0.008259742	1.476676358 Hartree
19	N2 Ryd(4S)	0.000053995	3.838405847 Hartree
20	N2 Val(2p)	1.349576929	-0.320741496 Hartree
21	N2 Ryd(3p)	0.004082587	0.731256656 Hartree
22	N2 Val(2p)	0.892910538	-0.293258909 Hartree
23	N2 Ryd(3p)	0.005780705	0.721461820 Hartree
24	N2 Val(2p)	0.682491847	-0.263819225 Hartree
25	N2 Ryd(3p)	0.008790287	0.757489232 Hartree
26	N2 Ryd(3d)	0.003225147	2.181343843 Hartree
27	N2 Ryd(3d)	0.003394196	2.305361274 Hartree
28	N2 Ryd(3d)	0.002095063	2.122736026 Hartree
29	N2 Ryd(3d)	0.002268834	2.071632785 Hartree
30	N2 Ryd(3d)	0.002679967	2.177222809 Hartree
31	F3 Cor(1S)	1.999958953	-24.555185891 Hartree
32	F3 Val(2S)	1.891683305	-1.318790281 Hartree
33	F3 Ryd(3S)	0.002245800	1.577732280 Hartree
34	F3 Ryd(4S)	0.000130853	3.469278489 Hartree
35	F3 Val(2p)	1.843207467	-0.449316680 Hartree
36	F3 Ryd(3p)	0.000416863	1.287590989 Hartree
37	F3 Val(2p)	1.858385044	-0.453597436 Hartree
38	F3 Ryd(3p)	0.000804054	1.323216465 Hartree
39	F3 Val(2p)	1.614756008	-0.446524129 Hartree
40	F3 Ryd(3p)	0.000542373	1.440920032 Hartree
41	F3 Ryd(3d)	0.000589147	1.966029837 Hartree
42	F3 Ryd(3d)	0.001302737	2.171569189 Hartree
43	F3 Ryd(3d)	0.001317487	2.218487015 Hartree
44	F3 Ryd(3d)	0.000601254	1.913036388 Hartree
45	F3 Ryd(3d)	0.001480358	2.147421758 Hartree
46	F4 Cor(1S)	1.999958953	-24.555185891 Hartree
47	F4 Val(2S)	1.891683305	-1.318790281 Hartree
48	F4 Ryd(3S)	0.002245800	1.577732280 Hartree
49	F4 Ryd(4S)	0.000130853	3.469278489 Hartree
50	F4 Val(2p)	1.843207467	-0.449316680 Hartree
51	F4 Ryd(3p)	0.000416863	1.287590989 Hartree
52	F4 Val(2p)	1.858385044	-0.453597436 Hartree
53	F4 Ryd(3p)	0.000804054	1.323216465 Hartree
54	F4 Val(2p)	1.614756008	-0.446524129 Hartree
55	F4 Ryd(3p)	0.000542373	1.440920032 Hartree
56	F4 Ryd(3d)	0.000589147	1.966029837 Hartree
57	F4 Ryd(3d)	0.001302737	2.171569189 Hartree
58	F4 Ryd(3d)	0.001317487	2.218487015 Hartree
59	F4 Ryd(3d)	0.000601254	1.913036388 Hartree
60	F4 Ryd(3d)	0.001480358	2.147421758 Hartree
61	F5 Cor(1S)	1.999958953	-24.555185891 Hartree
62	F5 Val(2S)	1.891683305	-1.318790281 Hartree
63	F5 Ryd(3S)	0.002245800	1.577732280 Hartree
64	F5 Ryd(4S)	0.000130853	3.469278489 Hartree
65	F5 Val(2p)	1.843207467	-0.449316680 Hartree
66	F5 Ryd(3p)	0.000416863	1.287590989 Hartree
67	F5 Val(2p)	1.858385044	-0.453597436 Hartree
68	F5 Ryd(3p)	0.000804054	1.323216465 Hartree
69	F5 Val(2p)	1.614756008	-0.446524129 Hartree
70	F5 Ryd(3p)	0.000542373	1.440920032 Hartree
71	F5 Ryd(3d)	0.000589147	1.966029837 Hartree
72	F5 Ryd(3d)	0.001302737	2.171569189 Hartree
73	F5 Ryd(3d)	0.001317487	2.218487015 Hartree
74	F5 Ryd(3d)	0.000601254	1.913036388 Hartree
75	F5 Ryd(3d)	0.001480358	2.147421758 Hartree
76	F6 Cor(1S)	1.999958953	-24.555185891 Hartree
77	F6 Val(2S)	1.891683305	-1.318790281 Hartree
78	F6 Ryd(3S)	0.002245800	1.577732280 Hartree
79	F6 Ryd(4S)	0.000130853	3.469278489 Hartree
80	F6 Val(2p)	1.843207467	-0.449316680 Hartree
81	F6 Ryd(3p)	0.000416863	1.287590989 Hartree
82	F6 Val(2p)	1.858385044	-0.453597436 Hartree
83	F6 Ryd(3p)	0.000804054	1.323216465 Hartree
84	F6 Val(2p)	1.614756008	-0.446524129 Hartree
85	F6 Ryd(3p)	0.000542373	1.440920032 Hartree
86	F6 Ryd(3d)	0.000589147	1.966029837 Hartree
87	F6 Ryd(3d)	0.001302737	2.171569189 Hartree
88	F6 Ryd(3d)	0.001317487	2.218487015 Hartree
89	F6 Ryd(3d)	0.000601254	1.913036388 Hartree
90	F6 Ryd(3d)	0.001480358	2.147421758 Hartree

Natural Hybrid Orbitals

Display Range		- / 90
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)N1(N2) 1s(15.24%)p5.55(84.55%)d0.01(0.21%)	1.041710139	-0.359584711 Hartree
2	BD(1)N2(N1) 2s(15.24%)p5.55(84.55%)d0.01(0.21%)	1.041710139	-0.359584711 Hartree
3	BD(1)N1(F5) 1s(12.17%)p7.19(87.49%)d0.03(0.34%)	0.752370756	-0.308176693 Hartree
4	BD(1)F5(N1) 5s(15.03%)p5.64(84.81%)d0.01(0.16%)	1.306631524	-0.559608794 Hartree
5	BD(1)N1(F6) 1s(12.17%)p7.19(87.49%)d0.03(0.34%)	0.752370756	-0.308176693 Hartree
6	BD(1)F6(N1) 6s(15.03%)p5.64(84.81%)d0.01(0.16%)	1.306631524	-0.559608794 Hartree
7	BD(1)N2(F3) 2s(12.17%)p7.19(87.49%)d0.03(0.34%)	0.752370756	-0.308176693 Hartree
8	BD(1)F3(N2) 3s(15.03%)p5.64(84.81%)d0.01(0.16%)	1.306631524	-0.559608794 Hartree
9	BD(1)N2(F4) 2s(12.17%)p7.19(87.49%)d0.03(0.34%)	0.752370756	-0.308176693 Hartree
10	BD(1)F4(N2) 4s(15.03%)p5.64(84.81%)d0.01(0.16%)	1.306631524	-0.559608794 Hartree
11	CR(1)N1 s(100.00%)	1.999762070	-14.498480523 Hartree
12	CR(1)N2 s(100.00%)	1.999762070	-14.498480523 Hartree
13	CR(1)F3 s(100.00%)	1.999958786	-24.555505455 Hartree
14	CR(1)F4 s(100.00%)	1.999958786	-24.555505455 Hartree
15	CR(1)F5 s(100.00%)	1.999958786	-24.555505455 Hartree
16	CR(1)F6 s(100.00%)	1.999958786	-24.555505455 Hartree
17	LP(1)N1 s(60.83%)p0.64(39.13%)d0.00(0.04%)	1.993122585	-0.599777701 Hartree
18	LP(1)N2 s(60.83%)p0.64(39.13%)d0.00(0.04%)	1.993122585	-0.599777701 Hartree
19	LP(1)F3 s(81.78%)p0.22(18.22%)d0.00(0.00%)	1.996089630	-1.169092392 Hartree
20	LP(2)F3 s(3.13%)p30.90(96.82%)d0.02(0.05%)	1.969804099	-0.480911646 Hartree
21	LP(3)F3 s(0.10%)p99.99(99.84%)d0.68(0.07%)	1.940660130	-0.456027361 Hartree
22	LP(1)F4 s(81.78%)p0.22(18.22%)d0.00(0.00%)	1.996089630	-1.169092392 Hartree
23	LP(2)F4 s(3.13%)p30.90(96.82%)d0.02(0.05%)	1.969804099	-0.480911646 Hartree
24	LP(3)F4 s(0.10%)p99.99(99.84%)d0.68(0.07%)	1.940660130	-0.456027361 Hartree
25	LP(1)F5 s(81.78%)p0.22(18.22%)d0.00(0.00%)	1.996089630	-1.169092392 Hartree
26	LP(2)F5 s(3.13%)p30.90(96.82%)d0.02(0.05%)	1.969804099	-0.480911646 Hartree
27	LP(3)F5 s(0.10%)p99.99(99.84%)d0.68(0.07%)	1.940660130	-0.456027361 Hartree
28	LP(1)F6 s(81.78%)p0.22(18.22%)d0.00(0.00%)	1.996089630	-1.169092392 Hartree
29	LP(2)F6 s(3.13%)p30.90(96.82%)d0.02(0.05%)	1.969804099	-0.480911646 Hartree
30	LP(3)F6 s(0.10%)p99.99(99.84%)d0.68(0.07%)	1.940660130	-0.456027361 Hartree
31	RY*(1)N1 s(0.00%)p1.00(95.73%)d0.04(4.27%)	0.008337488	0.826919025 Hartree
32	RY*(2)N1 s(2.17%)p37.29(80.91%)d7.80(16.92%)	0.006593967	0.989455845 Hartree
33	RY*(3)N1 s(76.50%)p0.03(2.19%)d0.28(21.31%)	0.004981930	1.450639804 Hartree
34	RY*(4)N1 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.001967450	1.939764095 Hartree
35	RY*(5)N1 s(5.14%)p5.37(27.58%)d13.10(67.29%)	0.001968598	1.709360535 Hartree
36	RY*(6)N1 s(6.25%)p4.26(26.64%)d10.73(67.10%)	0.000995259	1.706215661 Hartree
37	RY*(7)N1 s(0.00%)p1.00(4.72%)d20.20(95.28%)	0.000574595	2.403675905 Hartree
38	RY*(8)N1 s(7.00%)p3.81(26.64%)d9.48(66.36%)	0.000272522	1.913854996 Hartree
39	RY*(9)N1 s(7.52%)p4.63(34.77%)d7.68(57.71%)	0.000125640	1.610498001 Hartree
40	RY*(10)N1 s(95.02%)p0.02(2.09%)d0.03(2.90%)	0.000002836	3.799532102 Hartree
41	RY*(1)N2 s(0.00%)p1.00(95.73%)d0.04(4.27%)	0.008337488	0.826919025 Hartree
42	RY*(2)N2 s(2.17%)p37.29(80.91%)d7.80(16.92%)	0.006593967	0.989455845 Hartree
43	RY*(3)N2 s(76.50%)p0.03(2.19%)d0.28(21.31%)	0.004981930	1.450639804 Hartree
44	RY*(4)N2 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.001967450	1.939764095 Hartree
45	RY*(5)N2 s(5.14%)p5.37(27.58%)d13.10(67.29%)	0.001968598	1.709360535 Hartree
46	RY*(6)N2 s(6.25%)p4.26(26.64%)d10.73(67.10%)	0.000995259	1.706215661 Hartree
47	RY*(7)N2 s(0.00%)p1.00(4.72%)d20.20(95.28%)	0.000574595	2.403675905 Hartree
48	RY*(8)N2 s(7.00%)p3.81(26.64%)d9.48(66.36%)	0.000272522	1.913854996 Hartree
49	RY*(9)N2 s(7.52%)p4.63(34.77%)d7.68(57.71%)	0.000125640	1.610498001 Hartree
50	RY*(10)N2 s(95.02%)p0.02(2.09%)d0.03(2.90%)	0.000002836	3.799532102 Hartree
51	RY*(1)F3 s(58.65%)p0.59(34.61%)d0.11(6.74%)	0.002771588	1.865302035 Hartree
52	RY*(2)F3 s(14.21%)p4.64(66.00%)d1.39(19.79%)	0.000599432	1.580281143 Hartree
53	RY*(3)F3 s(3.27%)p14.28(46.74%)d15.27(49.99%)	0.000406563	1.652078488 Hartree
54	RY*(4)F3 s(3.35%)p10.48(35.13%)d18.36(61.52%)	0.000236768	1.785222437 Hartree
55	RY*(5)F3 s(15.76%)p1.12(17.72%)d4.22(66.52%)	0.000152971	2.146057438 Hartree
56	RY*(6)F3 s(0.96%)p1.12(1.07%)d99.99(97.97%)	0.000048324	1.838849200 Hartree
57	RY*(7)F3 s(51.53%)p0.76(39.09%)d0.18(9.38%)	0.000034954	1.672052585 Hartree
58	RY*(8)F3 s(2.56%)p3.87(9.93%)d34.16(87.51%)	0.000012076	2.355984753 Hartree
59	RY*(9)F3 s(1.58%)p3.91(6.18%)d58.37(92.24%)	0.000007921	1.844896469 Hartree
60	RY*(10)F3 s(48.09%)p0.91(43.85%)d0.17(8.06%)	0.000006940	2.772289126 Hartree
61	RY*(1)F4 s(58.65%)p0.59(34.61%)d0.11(6.74%)	0.002771588	1.865302035 Hartree
62	RY*(2)F4 s(14.21%)p4.64(66.00%)d1.39(19.79%)	0.000599432	1.580281143 Hartree
63	RY*(3)F4 s(3.27%)p14.28(46.74%)d15.27(49.99%)	0.000406563	1.652078488 Hartree
64	RY*(4)F4 s(3.35%)p10.48(35.13%)d18.36(61.52%)	0.000236768	1.785222437 Hartree
65	RY*(5)F4 s(15.76%)p1.12(17.72%)d4.22(66.52%)	0.000152971	2.146057438 Hartree
66	RY*(6)F4 s(0.96%)p1.12(1.07%)d99.99(97.97%)	0.000048324	1.838849200 Hartree
67	RY*(7)F4 s(51.53%)p0.76(39.09%)d0.18(9.38%)	0.000034954	1.672052584 Hartree
68	RY*(8)F4 s(2.56%)p3.87(9.93%)d34.16(87.51%)	0.000012076	2.355984753 Hartree
69	RY*(9)F4 s(1.58%)p3.91(6.18%)d58.37(92.24%)	0.000007921	1.844896469 Hartree
70	RY*(10)F4 s(48.09%)p0.91(43.85%)d0.17(8.06%)	0.000006940	2.772289127 Hartree
71	RY*(1)F5 s(58.65%)p0.59(34.61%)d0.11(6.74%)	0.002771588	1.865302035 Hartree
72	RY*(2)F5 s(14.21%)p4.64(66.00%)d1.39(19.79%)	0.000599432	1.580281143 Hartree
73	RY*(3)F5 s(3.27%)p14.28(46.74%)d15.27(49.99%)	0.000406563	1.652078488 Hartree
74	RY*(4)F5 s(3.35%)p10.48(35.13%)d18.36(61.52%)	0.000236768	1.785222437 Hartree
75	RY*(5)F5 s(15.76%)p1.12(17.72%)d4.22(66.52%)	0.000152971	2.146057438 Hartree
76	RY*(6)F5 s(0.96%)p1.12(1.07%)d99.99(97.97%)	0.000048324	1.838849200 Hartree
77	RY*(7)F5 s(51.53%)p0.76(39.09%)d0.18(9.38%)	0.000034954	1.672052586 Hartree
78	RY*(8)F5 s(2.56%)p3.87(9.93%)d34.16(87.51%)	0.000012076	2.355984754 Hartree
79	RY*(9)F5 s(1.58%)p3.91(6.18%)d58.37(92.24%)	0.000007921	1.844896470 Hartree
80	RY*(10)F5 s(48.09%)p0.91(43.85%)d0.17(8.06%)	0.000006940	2.772289124 Hartree
81	RY*(1)F6 s(58.65%)p0.59(34.61%)d0.11(6.74%)	0.002771588	1.865302035 Hartree
82	RY*(2)F6 s(14.21%)p4.64(66.00%)d1.39(19.79%)	0.000599432	1.580281143 Hartree
83	RY*(3)F6 s(3.27%)p14.28(46.74%)d15.27(49.99%)	0.000406563	1.652078488 Hartree
84	RY*(4)F6 s(3.35%)p10.48(35.13%)d18.36(61.52%)	0.000236768	1.785222437 Hartree
85	RY*(5)F6 s(15.76%)p1.12(17.72%)d4.22(66.52%)	0.000152971	2.146057438 Hartree
86	RY*(6)F6 s(0.96%)p1.12(1.07%)d99.99(97.97%)	0.000048324	1.838849200 Hartree
87	RY*(7)F6 s(51.53%)p0.76(39.09%)d0.18(9.38%)	0.000034954	1.672052586 Hartree
88	RY*(8)F6 s(2.56%)p3.87(9.93%)d34.16(87.51%)	0.000012076	2.355984754 Hartree
89	RY*(9)F6 s(1.58%)p3.91(6.18%)d58.37(92.24%)	0.000007921	1.844896469 Hartree
90	RY*(10)F6 s(48.09%)p0.91(43.85%)d0.17(8.06%)	0.000006940	2.772289125 Hartree

Natural Bond Orbitals

Display Range		- / 90
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)N1-N2	496, 497	1.983192747	-0.774674220 Hartree
2	BD(1)N1-F5	498, 499	1.989198901	-0.915767056 Hartree
3	BD(1)N1-F6	500, 501	1.989198901	-0.915767056 Hartree
4	BD(1)N2-F3	502, 503	1.989198901	-0.915767056 Hartree
5	BD(1)N2-F4	504, 505	1.989198900	-0.915767056 Hartree
6	CR(1)N1	506	1.999762070	-14.498480523 Hartree
7	CR(1)N2	507	1.999762070	-14.498480523 Hartree
8	CR(1)F3	508	1.999958786	-24.555505455 Hartree
9	CR(1)F4	509	1.999958786	-24.555505455 Hartree
10	CR(1)F5	510	1.999958786	-24.555505455 Hartree
11	CR(1)F6	511	1.999958786	-24.555505455 Hartree
12	LP(1)N1	512	1.993122585	-0.599777701 Hartree
13	LP(1)N2	513	1.993122585	-0.599777701 Hartree
14	LP(1)F3	514	1.996089630	-1.169092392 Hartree
15	LP(2)F3	515	1.969804099	-0.480911646 Hartree
16	LP(3)F3	516	1.940660130	-0.456027361 Hartree
17	LP(1)F4	517	1.996089630	-1.169092392 Hartree
18	LP(2)F4	518	1.969804098	-0.480911646 Hartree
19	LP(3)F4	519	1.940660130	-0.456027361 Hartree
20	LP(1)F5	520	1.996089630	-1.169092392 Hartree
21	LP(2)F5	521	1.969804099	-0.480911646 Hartree
22	LP(3)F5	522	1.940660130	-0.456027361 Hartree
23	LP(1)F6	523	1.996089630	-1.169092392 Hartree
24	LP(2)F6	524	1.969804099	-0.480911646 Hartree
25	LP(3)F6	525	1.940660130	-0.456027361 Hartree
26	RY*(1)N1	526	0.008337488	0.826919025 Hartree
27	RY*(2)N1	527	0.006593967	0.989455845 Hartree
28	RY*(3)N1	528	0.004981930	1.450639804 Hartree
29	RY*(4)N1	529	0.001967450	1.939764095 Hartree
30	RY*(5)N1	530	0.001968598	1.709360535 Hartree
31	RY*(6)N1	531	0.000995259	1.706215661 Hartree
32	RY*(7)N1	532	0.000574595	2.403675905 Hartree
33	RY*(8)N1	533	0.000272522	1.913854996 Hartree
34	RY*(9)N1	534	0.000125640	1.610498001 Hartree
35	RY*(10)N1	535	0.000002836	3.799532102 Hartree
36	RY*(1)N2	536	0.008337488	0.826919025 Hartree
37	RY*(2)N2	537	0.006593967	0.989455845 Hartree
38	RY*(3)N2	538	0.004981930	1.450639804 Hartree
39	RY*(4)N2	539	0.001967450	1.939764095 Hartree
40	RY*(5)N2	540	0.001968598	1.709360535 Hartree
41	RY*(6)N2	541	0.000995259	1.706215661 Hartree
42	RY*(7)N2	542	0.000574595	2.403675905 Hartree
43	RY*(8)N2	543	0.000272522	1.913854996 Hartree
44	RY*(9)N2	544	0.000125640	1.610498001 Hartree
45	RY*(10)N2	545	0.000002836	3.799532102 Hartree
46	RY*(1)F3	546	0.002771588	1.865302035 Hartree
47	RY*(2)F3	547	0.000599432	1.580281143 Hartree
48	RY*(3)F3	548	0.000406563	1.652078488 Hartree
49	RY*(4)F3	549	0.000236768	1.785222437 Hartree
50	RY*(5)F3	550	0.000152971	2.146057438 Hartree
51	RY*(6)F3	551	0.000048324	1.838849200 Hartree
52	RY*(7)F3	552	0.000034954	1.672052585 Hartree
53	RY*(8)F3	553	0.000012076	2.355984753 Hartree
54	RY*(9)F3	554	0.000007921	1.844896469 Hartree
55	RY*(10)F3	555	0.000006940	2.772289126 Hartree
56	RY*(1)F4	556	0.002771588	1.865302035 Hartree
57	RY*(2)F4	557	0.000599432	1.580281143 Hartree
58	RY*(3)F4	558	0.000406563	1.652078488 Hartree
59	RY*(4)F4	559	0.000236768	1.785222437 Hartree
60	RY*(5)F4	560	0.000152971	2.146057438 Hartree
61	RY*(6)F4	561	0.000048324	1.838849200 Hartree
62	RY*(7)F4	562	0.000034954	1.672052584 Hartree
63	RY*(8)F4	563	0.000012076	2.355984753 Hartree
64	RY*(9)F4	564	0.000007921	1.844896469 Hartree
65	RY*(10)F4	565	0.000006940	2.772289127 Hartree
66	RY*(1)F5	566	0.002771588	1.865302035 Hartree
67	RY*(2)F5	567	0.000599432	1.580281143 Hartree
68	RY*(3)F5	568	0.000406563	1.652078488 Hartree
69	RY*(4)F5	569	0.000236768	1.785222437 Hartree
70	RY*(5)F5	570	0.000152971	2.146057438 Hartree
71	RY*(6)F5	571	0.000048324	1.838849200 Hartree
72	RY*(7)F5	572	0.000034954	1.672052586 Hartree
73	RY*(8)F5	573	0.000012076	2.355984754 Hartree
74	RY*(9)F5	574	0.000007921	1.844896470 Hartree
75	RY*(10)F5	575	0.000006940	2.772289124 Hartree
76	RY*(1)F6	576	0.002771588	1.865302035 Hartree
77	RY*(2)F6	577	0.000599432	1.580281143 Hartree
78	RY*(3)F6	578	0.000406563	1.652078488 Hartree
79	RY*(4)F6	579	0.000236768	1.785222437 Hartree
80	RY*(5)F6	580	0.000152971	2.146057438 Hartree
81	RY*(6)F6	581	0.000048324	1.838849200 Hartree
82	RY*(7)F6	582	0.000034954	1.672052586 Hartree
83	RY*(8)F6	583	0.000012076	2.355984754 Hartree
84	RY*(9)F6	584	0.000007921	1.844896469 Hartree
85	RY*(10)F6	585	0.000006940	2.772289125 Hartree
86	BD*(1)N1-N2		0.100227531	0.055504797 Hartree
87	BD*(1)N1-F5		0.069803379	0.047981569 Hartree
88	BD*(1)N1-F6		0.069803379	0.047981569 Hartree
89	BD*(1)N2-F3		0.069803379	0.047981569 Hartree
90	BD*(1)N2-F4		0.069803379	0.047981569 Hartree

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