WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	F5P
Symmetry	D3H
Basis	6-31G(d)
RB3LYP Energy	-840.676371392 Hartree
Dipole Moment	0.0000 Debye
Server	batch (413487)
CPU time	43.4 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	P	1.452289
2	F	-0.268918
3	F	-0.322768
4	F	-0.322768
5	F	-0.268918
6	F	-0.268918

Molecular Orbitals

Display Range		- / 94
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1'	2	-77.39370 Hartree
2	E'	2	-24.76823 Hartree
3	E'	2	-24.76823 Hartree
4	A1'	2	-24.76822 Hartree
5	A2"	2	-24.72493 Hartree
6	A1'	2	-24.72493 Hartree
7	A1'	2	-6.82235 Hartree
8	E'	2	-4.98802 Hartree
9	E'	2	-4.98802 Hartree
10	A2"	2	-4.98523 Hartree
11	A1'	2	-1.32541 Hartree
12	E'	2	-1.26546 Hartree
13	E'	2	-1.26546 Hartree
14	A2"	2	-1.22980 Hartree
15	A1'	2	-1.20049 Hartree
16	A1'	2	-0.71245 Hartree
17	E'	2	-0.60725 Hartree
18	E'	2	-0.60725 Hartree
19	A2"	2	-0.59312 Hartree
20	E"	2	-0.52782 Hartree
21	E"	2	-0.52782 Hartree
22	E'	2	-0.51177 Hartree
23	E'	2	-0.51177 Hartree
24	A1'	2	-0.48988 Hartree
25	A2'	2	-0.47311 Hartree
26	A2"	2	-0.45487 Hartree
27	E'	2	-0.43685 Hartree
28	E'	2	-0.43685 Hartree
29	E"	2	-0.41452 Hartree
30	E"	2	-0.41452 Hartree
31	A1'	0	0.00030 Hartree
32	E'	0	0.07967 Hartree
33	E'	0	0.07967 Hartree
34	A2"	0	0.19035 Hartree
35	A1'	0	0.21969 Hartree
36	E'	0	0.28399 Hartree
37	E'	0	0.28399 Hartree
38	A2"	0	0.32702 Hartree
39	E"	0	0.54209 Hartree
40	E"	0	0.54209 Hartree
41	E'	0	0.77354 Hartree
42	E'	0	0.77354 Hartree
43	A1'	0	0.91174 Hartree
44	E"	0	1.07023 Hartree
45	E"	0	1.07023 Hartree
46	E'	0	1.11001 Hartree
47	E'	0	1.11001 Hartree
48	A1'	0	1.11654 Hartree
49	E'	0	1.14512 Hartree
50	E'	0	1.14512 Hartree
51	A2"	0	1.14852 Hartree
52	A1'	0	1.16067 Hartree
53	A2'	0	1.17244 Hartree
54	E"	0	1.33768 Hartree
55	E"	0	1.33768 Hartree
56	E'	0	1.38440 Hartree
57	E'	0	1.38440 Hartree
58	A1'	0	1.40047 Hartree
59	A2"	0	1.47950 Hartree
60	E'	0	1.54589 Hartree
61	E'	0	1.54589 Hartree
62	A2'	0	1.69093 Hartree
63	E"	0	1.69731 Hartree
64	E"	0	1.69731 Hartree
65	A2"	0	1.73390 Hartree
66	E'	0	1.74495 Hartree
67	E'	0	1.74495 Hartree
68	A1"	0	1.76204 Hartree
69	E'	0	1.80622 Hartree
70	E'	0	1.80622 Hartree
71	E"	0	1.82347 Hartree
72	E"	0	1.82347 Hartree
73	A1'	0	1.82775 Hartree
74	A1'	0	1.97081 Hartree
75	E'	0	1.99618 Hartree
76	E'	0	1.99618 Hartree
77	A2"	0	2.00047 Hartree
78	E"	0	2.03961 Hartree
79	E"	0	2.03961 Hartree
80	E"	0	2.13285 Hartree
81	E"	0	2.13285 Hartree
82	E'	0	2.18396 Hartree
83	E'	0	2.18396 Hartree
84	A1'	0	2.58411 Hartree
85	A2"	0	2.64906 Hartree
86	E'	0	2.89947 Hartree
87	E'	0	2.89947 Hartree
88	A1'	0	2.95023 Hartree
89	A1'	0	3.64127 Hartree
90	A1'	0	3.92474 Hartree
91	E'	0	4.11474 Hartree
92	E'	0	4.11474 Hartree
93	A2"	0	4.61601 Hartree
94	A1'	0	4.75925 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	P	2.74495
2	F	-0.53526
3	F	-0.56958
4	F	-0.56958
5	F	-0.53526
6	F	-0.53526

Natural Atomic Orbitals

Display Range		- / 94
Orbital	Description	Occupancy	Energy	Actions
1	P1 Cor(1s)	1.999999909	-73.584630651 Hartree
2	P1 Cor(2s)	1.999987018	-10.631305917 Hartree
3	P1 Val(3s)	0.763888481	-0.353475697 Hartree
4	P1 Ryd(4s)	0.001059470	1.519258278 Hartree
5	P1 Ryd(5s)	0.000005040	2.496168255 Hartree
6	P1 Cor(2p)	1.999984282	-4.987973974 Hartree
7	P1 Val(3p)	0.451120610	-0.067166929 Hartree
8	P1 Ryd(4p)	0.010998122	0.302849411 Hartree
9	P1 Cor(2p)	1.999984282	-4.987973974 Hartree
10	P1 Val(3p)	0.451120610	-0.067166929 Hartree
11	P1 Ryd(4p)	0.010998122	0.302849411 Hartree
12	P1 Cor(2p)	1.999983387	-4.985173428 Hartree
13	P1 Val(3p)	0.445560698	0.004161402 Hartree
14	P1 Ryd(4p)	0.011141558	0.332972984 Hartree
15	P1 Ryd(3d)	0.020497886	0.879524187 Hartree
16	P1 Ryd(3d)	0.020856456	0.698034985 Hartree
17	P1 Ryd(3d)	0.020856456	0.698034985 Hartree
18	P1 Ryd(3d)	0.020497886	0.879524187 Hartree
19	P1 Ryd(3d)	0.026510981	1.073692619 Hartree
20	F2 Cor(1s)	1.999998657	-24.768139645 Hartree
21	F2 Val(2s)	1.914973029	-1.159664468 Hartree
22	F2 Ryd(3s)	0.000847263	1.923582686 Hartree
23	F2 Ryd(4s)	0.000028868	3.942293443 Hartree
24	F2 Val(2p)	1.914877552	-0.473909305 Hartree
25	F2 Ryd(3p)	0.000058530	1.287798032 Hartree
26	F2 Val(2p)	1.727988213	-0.505470833 Hartree
27	F2 Ryd(3p)	0.000233548	1.587981277 Hartree
28	F2 Val(2p)	1.964803530	-0.472572203 Hartree
29	F2 Ryd(3p)	0.000459510	1.292923862 Hartree
30	F2 Ryd(3d)	0.002932212	1.900554028 Hartree
31	F2 Ryd(3d)	0.000052126	1.769983679 Hartree
32	F2 Ryd(3d)	0.002618932	1.898751528 Hartree
33	F2 Ryd(3d)	0.003836563	2.148245519 Hartree
34	F2 Ryd(3d)	0.001555818	1.918074885 Hartree
35	F3 Cor(1s)	1.999998772	-24.724843437 Hartree
36	F3 Val(2s)	1.918048206	-1.122389477 Hartree
37	F3 Ryd(3s)	0.000288801	2.001322220 Hartree
38	F3 Ryd(4s)	0.000143827	3.739915691 Hartree
39	F3 Val(2p)	1.952175132	-0.438313635 Hartree
40	F3 Ryd(3p)	0.000329727	1.282558198 Hartree
41	F3 Val(2p)	1.952175132	-0.438313635 Hartree
42	F3 Ryd(3p)	0.000329727	1.282558198 Hartree
43	F3 Val(2p)	1.736092310	-0.465137168 Hartree
44	F3 Ryd(3p)	0.000242445	1.751071864 Hartree
45	F3 Ryd(3d)	0.000073557	1.817660488 Hartree
46	F3 Ryd(3d)	0.002429599	1.917253814 Hartree
47	F3 Ryd(3d)	0.002429599	1.917253814 Hartree
48	F3 Ryd(3d)	0.000073557	1.817660488 Hartree
49	F3 Ryd(3d)	0.004747451	2.326089916 Hartree
50	F4 Cor(1s)	1.999998772	-24.724843437 Hartree
51	F4 Val(2s)	1.918048206	-1.122389477 Hartree
52	F4 Ryd(3s)	0.000288801	2.001322220 Hartree
53	F4 Ryd(4s)	0.000143827	3.739915691 Hartree
54	F4 Val(2p)	1.952175132	-0.438313635 Hartree
55	F4 Ryd(3p)	0.000329727	1.282558198 Hartree
56	F4 Val(2p)	1.952175132	-0.438313635 Hartree
57	F4 Ryd(3p)	0.000329727	1.282558198 Hartree
58	F4 Val(2p)	1.736092310	-0.465137168 Hartree
59	F4 Ryd(3p)	0.000242445	1.751071864 Hartree
60	F4 Ryd(3d)	0.000073557	1.817660488 Hartree
61	F4 Ryd(3d)	0.002429599	1.917253814 Hartree
62	F4 Ryd(3d)	0.002429599	1.917253814 Hartree
63	F4 Ryd(3d)	0.000073557	1.817660488 Hartree
64	F4 Ryd(3d)	0.004747451	2.326089916 Hartree
65	F5 Cor(1s)	1.999998657	-24.768139645 Hartree
66	F5 Val(2s)	1.914973029	-1.159664468 Hartree
67	F5 Ryd(3s)	0.000847263	1.923582686 Hartree
68	F5 Ryd(4s)	0.000028868	3.942293441 Hartree
69	F5 Val(2p)	1.774710548	-0.497580451 Hartree
70	F5 Ryd(3p)	0.000189793	1.512935466 Hartree
71	F5 Val(2p)	1.868155217	-0.481799687 Hartree
72	F5 Ryd(3p)	0.000102285	1.362843843 Hartree
73	F5 Val(2p)	1.964803530	-0.472572203 Hartree
74	F5 Ryd(3p)	0.000459510	1.292923862 Hartree
75	F5 Ryd(3d)	0.003610475	2.086322646 Hartree
76	F5 Ryd(3d)	0.001977231	1.866559566 Hartree
77	F5 Ryd(3d)	0.000693828	1.802175641 Hartree
78	F5 Ryd(3d)	0.003158300	1.962476901 Hartree
79	F5 Ryd(3d)	0.001555818	1.918074885 Hartree
80	F6 Cor(1s)	1.999998657	-24.768139645 Hartree
81	F6 Val(2s)	1.914973029	-1.159664468 Hartree
82	F6 Ryd(3s)	0.000847263	1.923582686 Hartree
83	F6 Ryd(4s)	0.000028868	3.942293441 Hartree
84	F6 Val(2p)	1.774710548	-0.497580451 Hartree
85	F6 Ryd(3p)	0.000189793	1.512935466 Hartree
86	F6 Val(2p)	1.868155217	-0.481799687 Hartree
87	F6 Ryd(3p)	0.000102285	1.362843843 Hartree
88	F6 Val(2p)	1.964803530	-0.472572203 Hartree
89	F6 Ryd(3p)	0.000459510	1.292923862 Hartree
90	F6 Ryd(3d)	0.003610475	2.086322646 Hartree
91	F6 Ryd(3d)	0.001977231	1.866559566 Hartree
92	F6 Ryd(3d)	0.000693828	1.802175641 Hartree
93	F6 Ryd(3d)	0.003158300	1.962476901 Hartree
94	F6 Ryd(3d)	0.001555818	1.918074885 Hartree

Natural Hybrid Orbitals

Display Range		- / 94
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)P1 s(100.00%)	1.999999909	-73.584630651 Hartree
2	CR(2)P1 s(100.00%)	1.999987018	-10.631305917 Hartree
3	CR(3)P1 s(0.00%)p1.00(100.00%)	1.999984282	-4.987973974 Hartree
4	CR(4)P1 s(0.00%)p1.00(100.00%)	1.999984282	-4.987973974 Hartree
5	CR(5)P1 s(0.00%)p1.00(100.00%)	1.999983387	-4.985173428 Hartree
6	CR(1)F2 s(100.00%)	1.999998657	-24.768139645 Hartree
7	CR(1)F3 s(100.00%)	1.999998772	-24.724843437 Hartree
8	CR(1)F4 s(100.00%)	1.999998772	-24.724843437 Hartree
9	CR(1)F5 s(100.00%)	1.999998657	-24.768139645 Hartree
10	CR(1)F6 s(100.00%)	1.999998657	-24.768139645 Hartree
11	LP(1)F2 s(77.35%)p0.29(22.64%)d0.00(0.01%)	1.991140318	-0.977797658 Hartree
12	LP(2)F2 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.967305655	-0.474294022 Hartree
13	LP(3)F2 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.917809712	-0.475738968 Hartree
14	LP(1)F3 s(77.61%)p0.29(22.38%)d0.00(0.01%)	1.990649800	-0.945637780 Hartree
15	LP(2)F3 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.954557738	-0.439937085 Hartree
16	LP(3)F3 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.954557738	-0.439937085 Hartree
17	LP(1)F4 s(77.61%)p0.29(22.38%)d0.00(0.01%)	1.990649800	-0.945637780 Hartree
18	LP(2)F4 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.954557738	-0.439937085 Hartree
19	LP(3)F4 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.954557738	-0.439937085 Hartree
20	LP(1)F5 s(77.35%)p0.29(22.64%)d0.00(0.01%)	1.991140318	-0.977797658 Hartree
21	LP(2)F5 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.967305655	-0.474294022 Hartree
22	LP(3)F5 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.917809712	-0.475738968 Hartree
23	LP(1)F6 s(77.35%)p0.29(22.64%)d0.00(0.01%)	1.991140318	-0.977797658 Hartree
24	LP(2)F6 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.967305655	-0.474294022 Hartree
25	LP(3)F6 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.917809712	-0.475738968 Hartree
26	BD(1)P1(F2) 1s(21.01%)p3.10(65.20%)d0.66(13.78%)	0.454218206	0.052748417 Hartree
27	BD(1)F2(P1) 2s(22.62%)p3.41(77.08%)d0.01(0.31%)	1.657196001	-0.691794751 Hartree
28	BD(1)P1(F3) 1s(18.51%)p2.70(50.00%)d1.70(31.49%)	0.374198095	0.290345922 Hartree
29	BD(1)F3(P1) 3s(22.36%)p3.46(77.37%)d0.01(0.27%)	1.668240414	-0.645530340 Hartree
30	BD(1)P1(F4) 1s(18.51%)p2.70(50.00%)d1.70(31.49%)	0.374198095	0.290345922 Hartree
31	BD(1)F4(P1) 4s(22.36%)p3.46(77.37%)d0.01(0.27%)	1.668240414	-0.645530340 Hartree
32	BD(1)P1(F5) 1s(21.01%)p3.10(65.20%)d0.66(13.78%)	0.454218206	0.052748417 Hartree
33	BD(1)F5(P1) 5s(22.62%)p3.41(77.08%)d0.01(0.31%)	1.657196001	-0.691794751 Hartree
34	BD(1)P1(F6) 1s(21.01%)p3.10(65.20%)d0.66(13.78%)	0.454218206	0.052748417 Hartree
35	BD(1)F6(P1) 6s(22.62%)p3.41(77.08%)d0.01(0.31%)	1.657196001	-0.691794751 Hartree
36	RY(1)P1 s(0.00%)p1.00(33.70%)d1.97(66.30%)	0.041318016	0.654419498 Hartree
37	RY(2)P1 s(0.00%)p1.00(33.70%)d1.97(66.30%)	0.041318016	0.654419498 Hartree
38	RY(3)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.020856456	0.698034985 Hartree
39	RY(4)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.020856456	0.698034985 Hartree
40	RY(5)P1 s(0.00%)p1.00(100.00%)	0.012050356	0.322496200 Hartree
41	RY(6)P1 s(0.00%)p1.00(68.50%)d0.46(31.50%)	0.003299190	0.456641062 Hartree
42	RY(7)P1 s(0.00%)p1.00(68.50%)d0.46(31.50%)	0.003299190	0.456641062 Hartree
43	RY(8)P1 s(99.94%)p0.00(0.00%)d0.00(0.06%)	0.001059183	1.528749293 Hartree
44	RY(9)P1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000004708	2.490887472 Hartree
45	RY(1)F2 s(89.64%)p0.11(9.54%)d0.01(0.81%)	0.000944284	2.068579798 Hartree
46	RY(2)F2 s(0.00%)p1.00(86.00%)d0.16(14.00%)	0.000525313	1.449951467 Hartree
47	RY(3)F2 s(14.50%)p1.62(23.54%)d4.27(61.96%)	0.000123549	2.018559900 Hartree
48	RY(4)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000052126	1.769983679 Hartree
49	RY(5)F2 s(0.00%)p1.00(14.13%)d6.08(85.87%)	0.000051005	1.743445743 Hartree
50	RY(6)F2 s(0.00%)p1.00(18.57%)d4.38(81.43%)	0.000046408	1.879962738 Hartree
51	RY(7)F2 s(17.59%)p2.87(50.55%)d1.81(31.86%)	0.000041395	1.757667247 Hartree
52	RY(8)F2 s(31.37%)p0.38(12.03%)d1.80(56.59%)	0.000015063	2.207688969 Hartree
53	RY(9)F2 s(0.00%)p1.00(81.58%)d0.23(18.42%)	0.000012174	1.310218984 Hartree
54	RY(10)F2 s(46.93%)p0.10(4.62%)d1.03(48.45%)	0.000002694	3.472139004 Hartree
55	RY(1)F3 s(62.80%)p0.55(34.51%)d0.04(2.69%)	0.000456421	2.368380006 Hartree
56	RY(2)F3 s(0.00%)p1.00(79.85%)d0.25(20.15%)	0.000388994	1.459373038 Hartree
57	RY(3)F3 s(0.00%)p1.00(79.85%)d0.25(20.15%)	0.000388994	1.459373039 Hartree
58	RY(4)F3 s(68.07%)p0.01(0.56%)d0.46(31.36%)	0.000195590	2.940559868 Hartree
59	RY(5)F3 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000038198	1.869561028 Hartree
60	RY(6)F3 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000038198	1.869561028 Hartree
61	RY(7)F3 s(0.00%)p1.00(20.20%)d3.95(79.80%)	0.000023085	1.690161884 Hartree
62	RY(8)F3 s(0.00%)p1.00(20.20%)d3.95(79.80%)	0.000023085	1.690161884 Hartree
63	RY(9)F3 s(35.27%)p0.01(0.36%)d1.83(64.37%)	0.000017435	3.136113026 Hartree
64	RY(10)F3 s(33.88%)p1.91(64.81%)d0.04(1.31%)	0.000003380	1.376988267 Hartree
65	RY(1)F4 s(62.80%)p0.55(34.51%)d0.04(2.69%)	0.000456421	2.368380006 Hartree
66	RY(2)F4 s(0.00%)p1.00(79.85%)d0.25(20.15%)	0.000388994	1.459373038 Hartree
67	RY(3)F4 s(0.00%)p1.00(79.85%)d0.25(20.15%)	0.000388994	1.459373039 Hartree
68	RY(4)F4 s(68.07%)p0.01(0.56%)d0.46(31.36%)	0.000195590	2.940559868 Hartree
69	RY(5)F4 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000038198	1.869561028 Hartree
70	RY(6)F4 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000038198	1.869561028 Hartree
71	RY(7)F4 s(0.00%)p1.00(20.20%)d3.95(79.80%)	0.000023085	1.690161884 Hartree
72	RY(8)F4 s(0.00%)p1.00(20.20%)d3.95(79.80%)	0.000023085	1.690161884 Hartree
73	RY(9)F4 s(35.27%)p0.01(0.36%)d1.83(64.37%)	0.000017435	3.136113026 Hartree
74	RY(10)F4 s(33.88%)p1.91(64.81%)d0.04(1.31%)	0.000003380	1.376988267 Hartree
75	RY(1)F5 s(89.64%)p0.11(9.54%)d0.01(0.81%)	0.000944284	2.068579798 Hartree
76	RY(2)F5 s(0.00%)p1.00(86.00%)d0.16(14.00%)	0.000525313	1.449951467 Hartree
77	RY(3)F5 s(14.50%)p1.62(23.54%)d4.27(61.96%)	0.000123549	2.018559900 Hartree
78	RY(4)F5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000052126	1.769983679 Hartree
79	RY(5)F5 s(0.00%)p1.00(14.13%)d6.08(85.87%)	0.000051005	1.743445742 Hartree
80	RY(6)F5 s(0.00%)p1.00(18.57%)d4.38(81.43%)	0.000046408	1.879962738 Hartree
81	RY(7)F5 s(17.59%)p2.87(50.55%)d1.81(31.86%)	0.000041395	1.757667247 Hartree
82	RY(8)F5 s(31.37%)p0.38(12.03%)d1.80(56.59%)	0.000015063	2.207688969 Hartree
83	RY(9)F5 s(0.00%)p1.00(81.58%)d0.23(18.42%)	0.000012174	1.310218984 Hartree
84	RY(10)F5 s(46.93%)p0.10(4.62%)d1.03(48.45%)	0.000002694	3.472139003 Hartree
85	RY(1)F6 s(89.64%)p0.11(9.54%)d0.01(0.81%)	0.000944284	2.068579798 Hartree
86	RY(2)F6 s(0.00%)p1.00(86.00%)d0.16(14.00%)	0.000525313	1.449951467 Hartree
87	RY(3)F6 s(14.50%)p1.62(23.54%)d4.27(61.96%)	0.000123549	2.018559900 Hartree
88	RY(4)F6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000052126	1.769983679 Hartree
89	RY(5)F6 s(0.00%)p1.00(14.13%)d6.08(85.87%)	0.000051005	1.743445742 Hartree
90	RY(6)F6 s(0.00%)p1.00(18.57%)d4.38(81.43%)	0.000046408	1.879962738 Hartree
91	RY(7)F6 s(17.59%)p2.87(50.55%)d1.81(31.86%)	0.000041395	1.757667247 Hartree
92	RY(8)F6 s(31.37%)p0.38(12.03%)d1.80(56.59%)	0.000015063	2.207688969 Hartree
93	RY(9)F6 s(0.00%)p1.00(81.58%)d0.23(18.42%)	0.000012174	1.310218984 Hartree
94	RY(10)F6 s(46.93%)p0.10(4.62%)d1.03(48.45%)	0.000002694	3.472139003 Hartree

Natural Bond Orbitals

Display Range		- / 94
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)P1	1057	1.999999909	-73.584630651 Hartree
2	CR(2)P1	1058	1.999987018	-10.631305917 Hartree
3	CR(3)P1	1059	1.999984282	-4.987973974 Hartree
4	CR(4)P1	1060	1.999984282	-4.987973974 Hartree
5	CR(5)P1	1061	1.999983387	-4.985173428 Hartree
6	CR(1)F2	1062	1.999998657	-24.768139645 Hartree
7	CR(1)F3	1063	1.999998772	-24.724843437 Hartree
8	CR(1)F4	1064	1.999998772	-24.724843437 Hartree
9	CR(1)F5	1065	1.999998657	-24.768139645 Hartree
10	CR(1)F6	1066	1.999998657	-24.768139645 Hartree
11	LP(1)F2	1067	1.991140318	-0.977797658 Hartree
12	LP(2)F2	1068	1.967305655	-0.474294022 Hartree
13	LP(3)F2	1069	1.917809712	-0.475738968 Hartree
14	LP(1)F3	1070	1.990649800	-0.945637780 Hartree
15	LP(2)F3	1071	1.954557738	-0.439937085 Hartree
16	LP(3)F3	1072	1.954557738	-0.439937085 Hartree
17	LP(1)F4	1073	1.990649800	-0.945637780 Hartree
18	LP(2)F4	1074	1.954557738	-0.439937085 Hartree
19	LP(3)F4	1075	1.954557738	-0.439937085 Hartree
20	LP(1)F5	1076	1.991140318	-0.977797658 Hartree
21	LP(2)F5	1077	1.967305655	-0.474294022 Hartree
22	LP(3)F5	1078	1.917809712	-0.475738968 Hartree
23	LP(1)F6	1079	1.991140318	-0.977797658 Hartree
24	LP(2)F6	1080	1.967305655	-0.474294022 Hartree
25	LP(3)F6	1081	1.917809712	-0.475738968 Hartree
26	BD(1)P1-F2	1082, 1083	1.952642116	-0.861054116 Hartree
27	BD(1)P1-F3	1084, 1085	1.923141217	-0.785328862 Hartree
28	BD(1)P1-F4	1086, 1087	1.923141217	-0.785328862 Hartree
29	BD(1)P1-F5	1088, 1089	1.952642116	-0.861054116 Hartree
30	BD(1)P1-F6	1090, 1091	1.952642116	-0.861054116 Hartree
31	BD*(1)P1-F2		0.158772091	0.222007782 Hartree
32	BD*(1)P1-F3		0.119297292	0.430144444 Hartree
33	BD*(1)P1-F4		0.119297292	0.430144444 Hartree
34	BD*(1)P1-F5		0.158772091	0.222007782 Hartree
35	BD*(1)P1-F6		0.158772091	0.222007782 Hartree
36	RY(1)P1	1092	0.041318016	0.654419498 Hartree
37	RY(2)P1	1093	0.041318016	0.654419498 Hartree
38	RY(3)P1	1094	0.020856456	0.698034985 Hartree
39	RY(4)P1	1095	0.020856456	0.698034985 Hartree
40	RY(5)P1	1096	0.012050356	0.322496200 Hartree
41	RY(6)P1	1097	0.003299190	0.456641062 Hartree
42	RY(7)P1	1098	0.003299190	0.456641062 Hartree
43	RY(8)P1	1099	0.001059183	1.528749293 Hartree
44	RY(9)P1	1100	0.000004708	2.490887472 Hartree
45	RY(1)F2	1101	0.000944284	2.068579798 Hartree
46	RY(2)F2	1102	0.000525313	1.449951467 Hartree
47	RY(3)F2	1103	0.000123549	2.018559900 Hartree
48	RY(4)F2	1104	0.000052126	1.769983679 Hartree
49	RY(5)F2	1105	0.000051005	1.743445743 Hartree
50	RY(6)F2	1106	0.000046408	1.879962738 Hartree
51	RY(7)F2	1107	0.000041395	1.757667247 Hartree
52	RY(8)F2	1108	0.000015063	2.207688969 Hartree
53	RY(9)F2	1109	0.000012174	1.310218984 Hartree
54	RY(10)F2	1110	0.000002694	3.472139004 Hartree
55	RY(1)F3	1111	0.000456421	2.368380006 Hartree
56	RY(2)F3	1112	0.000388994	1.459373038 Hartree
57	RY(3)F3	1113	0.000388994	1.459373039 Hartree
58	RY(4)F3	1114	0.000195590	2.940559868 Hartree
59	RY(5)F3	1115	0.000038198	1.869561028 Hartree
60	RY(6)F3	1116	0.000038198	1.869561028 Hartree
61	RY(7)F3	1117	0.000023085	1.690161884 Hartree
62	RY(8)F3	1118	0.000023085	1.690161884 Hartree
63	RY(9)F3	1119	0.000017435	3.136113026 Hartree
64	RY(10)F3	1120	0.000003380	1.376988267 Hartree
65	RY(1)F4	1121	0.000456421	2.368380006 Hartree
66	RY(2)F4	1122	0.000388994	1.459373038 Hartree
67	RY(3)F4	1123	0.000388994	1.459373039 Hartree
68	RY(4)F4	1124	0.000195590	2.940559868 Hartree
69	RY(5)F4	1125	0.000038198	1.869561028 Hartree
70	RY(6)F4	1126	0.000038198	1.869561028 Hartree
71	RY(7)F4	1127	0.000023085	1.690161884 Hartree
72	RY(8)F4	1128	0.000023085	1.690161884 Hartree
73	RY(9)F4	1129	0.000017435	3.136113026 Hartree
74	RY(10)F4	1130	0.000003380	1.376988267 Hartree
75	RY(1)F5	1131	0.000944284	2.068579798 Hartree
76	RY(2)F5	1132	0.000525313	1.449951467 Hartree
77	RY(3)F5	1133	0.000123549	2.018559900 Hartree
78	RY(4)F5	1134	0.000052126	1.769983679 Hartree
79	RY(5)F5	1135	0.000051005	1.743445742 Hartree
80	RY(6)F5	1136	0.000046408	1.879962738 Hartree
81	RY(7)F5	1137	0.000041395	1.757667247 Hartree
82	RY(8)F5	1138	0.000015063	2.207688969 Hartree
83	RY(9)F5	1139	0.000012174	1.310218984 Hartree
84	RY(10)F5	1140	0.000002694	3.472139003 Hartree
85	RY(1)F6	1141	0.000944284	2.068579798 Hartree
86	RY(2)F6	1142	0.000525313	1.449951467 Hartree
87	RY(3)F6	1143	0.000123549	2.018559900 Hartree
88	RY(4)F6	1144	0.000052126	1.769983679 Hartree
89	RY(5)F6	1145	0.000051005	1.743445742 Hartree
90	RY(6)F6	1146	0.000046408	1.879962738 Hartree
91	RY(7)F6	1147	0.000041395	1.757667247 Hartree
92	RY(8)F6	1148	0.000015063	2.207688969 Hartree
93	RY(9)F6	1149	0.000012174	1.310218984 Hartree
94	RY(10)F6	1150	0.000002694	3.472139003 Hartree

Quote