WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	F2H2
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-200.974204397 Hartree
Dipole Moment	3.4505 Debye
Server	class (387338)
CPU time	67.9 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	696.8052681	23.24292187831
b	6.8062448	0.22703188884
c	6.7404060	0.22483574287

Atom	Symbol	Charge
1	H	0.301293
2	F	-0.328510
3	F	-0.325387
4	H	0.352604

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-24.72641
2	-	2	-	-24.6544
3	-	2	-	-1.25552
4	-	2	-	-1.18302
5	-	2	-	-0.60999
6	-	2	-	-0.53904
7	-	2	-	-0.46842
8	-	2	-	-0.46683
9	-	2	-	-0.40043
10	-	2	-	-0.40012
11	-	0	-	-0.02608
12	-	0	-	0.08346
13	-	0	-	0.15218
14	-	0	-	0.15436
15	-	0	-	0.20427
16	-	0	-	0.21052
17	-	0	-	0.24078
18	-	0	-	0.28721
19	-	0	-	0.32368
20	-	0	-	0.34422
21	-	0	-	0.38415
22	-	0	-	0.512
23	-	0	-	1.18021
24	-	0	-	1.18249
25	-	0	-	1.21579
26	-	0	-	1.22758
27	-	0	-	1.24173
28	-	0	-	1.26997
29	-	0	-	1.28621
30	-	0	-	1.33987
31	-	0	-	1.39199
32	-	0	-	1.44961
33	-	0	-	1.60244
34	-	0	-	1.75453
35	-	0	-	1.77161
36	-	0	-	1.914
37	-	0	-	1.94576
38	-	0	-	2.01133
39	-	0	-	2.01148
40	-	0	-	2.21504
41	-	0	-	2.30309
42	-	0	-	2.32062
43	-	0	-	2.38988
44	-	0	-	2.47213
45	-	0	-	2.5002
46	-	0	-	2.57328
47	-	0	-	3.44419
48	-	0	-	3.54448
49	-	0	-	6.19094
50	-	0	-	6.24759
51	-	0	-	6.26144
52	-	0	-	6.27259
53	-	0	-	6.6576
54	-	0	-	6.79132
55	-	0	-	8.98014
56	-	0	-	9.01981
57	-	0	-	9.04928
58	-	0	-	9.04933
59	-	0	-	9.11186
60	-	0	-	9.15405
61	-	0	-	9.186
62	-	0	-	9.19066
63	-	0	-	9.50638
64	-	0	-	9.59846
65	-	0	-	66.67869
66	-	0	-	66.76493
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	H	0.56148
2	F	-0.57534
3	F	-0.55761
4	H	0.57147

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	H1 Val(1S)	0.434014356	-	0.134074290
2	H1 Ryd(3S)	0.000917871	-	1.898815190
3	H1 Ryd(2S)	0.000041451	-	0.685314353
4	H1 Ryd(2p)	0.001526506	-	1.652901974
5	H1 Ryd(2p)	0.000582931	-	2.690196064
6	H1 Ryd(2p)	0.001436296	-	1.603127051
7	F2 Cor(1S)	1.999943962	-	-24.395752948
8	F2 Val(2S)	1.903684725	-	-1.310204528
9	F2 Ryd(4S)	0.000276460	-	2.026511929
10	F2 Ryd(3S)	0.000047797	-	0.421135759
11	F2 Ryd(5S)	0.000000011	-	66.450408205
12	F2 Val(2p)	1.988898415	-	-0.397948847
13	F2 Ryd(3p)	0.000204714	-	0.578104817
14	F2 Ryd(4p)	0.000032336	-	1.352625353
15	F2 Ryd(5p)	0.000007511	-	5.862314744
16	F2 Val(2p)	1.678746201	-	-0.392299269
17	F2 Ryd(3p)	0.000932711	-	0.716186274
18	F2 Ryd(4p)	0.000069097	-	1.569364989
19	F2 Ryd(5p)	0.000019768	-	6.098955285
20	F2 Val(2p)	1.997033704	-	-0.397869785
21	F2 Ryd(3p)	0.000167296	-	0.577635753
22	F2 Ryd(4p)	0.000002892	-	1.345733038
23	F2 Ryd(5p)	0.000000513	-	5.855233005
24	F2 Ryd(3d)	0.001307475	-	2.254690162
25	F2 Ryd(4d)	0.000001454	-	9.158123771
26	F2 Ryd(3d)	0.000023234	-	2.026860468
27	F2 Ryd(4d)	0.000000015	-	9.040322417
28	F2 Ryd(3d)	0.001178462	-	2.204191846
29	F2 Ryd(4d)	0.000001009	-	9.142067016
30	F2 Ryd(3d)	0.002044428	-	2.672921854
31	F2 Ryd(4d)	0.000001380	-	9.289031082
32	F2 Ryd(3d)	0.000712004	-	2.253633788
33	F2 Ryd(4d)	0.000000501	-	9.125748163
34	F3 Cor(1S)	1.999932068	-	-24.483501964
35	F3 Val(2S)	1.907687279	-	-1.371043694
36	F3 Ryd(3S)	0.000701226	-	0.954643074
37	F3 Ryd(4S)	0.000254251	-	1.330011617
38	F3 Ryd(5S)	0.000000012	-	66.393728751
39	F3 Val(2p)	1.704934558	-	-0.459466330
40	F3 Ryd(3p)	0.000928006	-	0.757721659
41	F3 Ryd(4p)	0.000143778	-	0.924009002
42	F3 Ryd(5p)	0.000019780	-	6.387124520
43	F3 Val(2p)	1.939578923	-	-0.468813682
44	F3 Ryd(3p)	0.000554854	-	0.812031495
45	F3 Ryd(4p)	0.000064476	-	0.881693030
46	F3 Ryd(5p)	0.000004025	-	6.253354013
47	F3 Val(2p)	1.997463677	-	-0.465944781
48	F3 Ryd(3p)	0.000147222	-	0.705352568
49	F3 Ryd(4p)	0.000065360	-	0.771689268
50	F3 Ryd(5p)	0.000000856	-	6.136460885
51	F3 Ryd(3d)	0.001568817	-	2.369125110
52	F3 Ryd(4d)	0.000002254	-	9.141480433
53	F3 Ryd(3d)	0.001087822	-	2.116797811
54	F3 Ryd(4d)	0.000000854	-	9.059207963
55	F3 Ryd(3d)	0.000073278	-	1.980927373
56	F3 Ryd(4d)	0.000000256	-	8.981416868
57	F3 Ryd(3d)	0.001683879	-	2.473286572
58	F3 Ryd(4d)	0.000002043	-	9.196635013
59	F3 Ryd(3d)	0.000713353	-	2.214838015
60	F3 Ryd(4d)	0.000001340	-	9.072868295
61	H4 Val(1S)	0.424804709	-	0.085207835
62	H4 Ryd(3S)	0.000582988	-	1.555432288
63	H4 Ryd(2S)	0.000142307	-	0.670519077
64	H4 Ryd(2p)	0.000562323	-	2.441024948
65	H4 Ryd(2p)	0.001118683	-	1.699050639
66	H4 Ryd(2p)	0.001317257	-	1.528126386

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)H1(F2) 1s(99.88%)p0.00(0.12%)	0.434493449	-	0.145830949
2	BD(1)F2(H1) 2s(22.64%)p3.41(77.18%)d0.01(0.17%)	1.579582700	-	-0.597830863
3	BD(1)F3(H4) 3s(20.88%)p3.78(78.95%)d0.01(0.18%)	1.574400607	-	-0.647747767
4	BD(1)H4(F3) 4s(99.90%)p0.00(0.10%)	0.425236301	-	0.093895384
5	CR(1)F2 s(100.00%)	1.999943946	-	-24.395926522
6	CR(1)F3 s(100.00%)p0.00(0.00%)	1.999931975	-	-24.483431557
7	LP(1)F2 s(77.34%)p0.29(22.65%)d0.00(0.00%)	1.999169868	-	-1.098946677
8	LP(2)F2 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.998401874	-	-0.398877838
9	LP(3)F2 s(0.00%)p1.00(99.93%)d0.00(0.06%)	1.998112295	-	-0.399174225
10	LP(1)F3 s(62.65%)p0.60(37.33%)d0.00(0.02%)	1.999098392	-	-1.023856862
11	LP(2)F3 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.998672099	-	-0.466897028
12	LP(3)F3 s(16.48%)p5.06(83.48%)d0.00(0.04%)	1.984622940	-	-0.623165887
13	RY*(1)H1 s(1.63%)p60.46(98.37%)	0.001582811	-	1.600339752
14	RY*(2)H1 s(0.00%)p1.00(100.00%)	0.001436296	-	1.603127051
15	RY*(3)H1 s(99.99%)p0.00(0.01%)	0.000922162	-	1.897925637
16	RY*(4)H1 s(2.27%)p43.01(97.73%)	0.000069833	-	2.611336905
17	RY*(5)H1 s(96.24%)p0.04(3.76%)	0.000014860	-	0.805868627
18	RY*(1)F2 s(6.87%)p13.14(90.31%)d0.41(2.82%)	0.000072960	-	0.867470089
19	RY*(2)F2 s(62.88%)p0.46(29.06%)d0.13(8.06%)	0.000037041	-	0.935952176
20	RY*(3)F2 s(99.99%)p0.00(0.01%)d0.00(0.00%)	0.000000002	-	66.449725989
21	RY*(4)F2 s(5.43%)p17.37(94.40%)d0.03(0.17%)	0.000000286	-	1.326348934
22	RY*(5)F2 s(92.08%)p0.08(7.78%)d0.00(0.13%)	0.000001563	-	1.912206655
23	RY*(6)F2 s(0.37%)p99.99(99.63%)d0.01(0.00%)	0.000000041	-	6.086868346
24	RY*(7)F2 s(10.96%)p8.12(89.04%)d0.00(0.00%)	0.000000352	-	0.606980943
25	RY*(8)F2 s(8.94%)p10.19(91.05%)d0.00(0.01%)	0.000003461	-	1.439118591
26	RY*(9)F2 s(5.42%)p17.42(94.45%)d0.02(0.13%)	0.000002911	-	5.642740207
27	RY*(10)F2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000001965	-	0.577651402
28	RY*(11)F2 s(0.00%)p1.00(100.00%)	0.000001181	-	1.345740112
29	RY*(12)F2 s(0.00%)p1.00(100.00%)	0.000000509	-	5.855232843
30	RY*(13)F2 s(3.14%)p0.49(1.54%)d30.35(95.32%)	0.000000210	-	2.214609521
31	RY*(14)F2 s(0.21%)p0.50(0.10%)d99.99(99.69%)	0.000000006	-	9.143901694
32	RY*(15)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000001	-	2.026877017
33	RY*(16)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000002	-	9.040322003
34	RY*(17)F2 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000001507	-	2.205176791
35	RY*(18)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000086	-	9.142051428
36	RY*(19)F2 s(3.01%)p0.73(2.21%)d31.50(94.79%)	0.000002426	-	2.554775132
37	RY*(20)F2 s(0.01%)p0.46(0.01%)d99.99(99.98%)	0.000000008	-	9.300387830
38	RY*(21)F2 s(0.67%)p0.95(0.63%)d99.99(98.70%)	0.000000871	-	2.211761573
39	RY*(22)F2 s(0.02%)p0.34(0.01%)d99.99(99.97%)	0.000000004	-	9.132581190
40	RY*(1)F3 s(44.70%)p0.91(40.59%)d0.33(14.71%)	0.000428066	-	1.265821280
41	RY*(2)F3 s(1.70%)p54.33(92.42%)d3.45(5.87%)	0.000283136	-	0.499162822
42	RY*(3)F3 s(0.00%)p1.00(96.08%)d0.04(3.92%)	0.000167225	-	0.271916477
43	RY*(4)F3 s(99.63%)p0.00(0.35%)d0.00(0.02%)	0.000000987	-	1.901224130
44	RY*(5)F3 s(0.25%)p99.99(99.74%)d0.03(0.01%)	0.000000777	-	1.256033643
45	RY*(6)F3 s(0.07%)p99.99(99.89%)d0.55(0.04%)	0.000001445	-	6.432128605
46	RY*(7)F3 s(40.23%)p1.49(59.76%)d0.00(0.01%)	0.000002838	-	0.571089861
47	RY*(8)F3 s(6.72%)p13.87(93.26%)d0.00(0.02%)	0.000000518	-	0.592778973
48	RY*(9)F3 s(0.23%)p99.99(99.77%)d0.00(0.00%)	0.000000116	-	6.184965698
49	RY*(10)F3 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000003	-	66.392618709
50	RY*(11)F3 s(0.00%)p1.00(100.00%)	-0.000000000	-	1.226156997
51	RY*(12)F3 s(0.00%)p1.00(100.00%)	-0.000000000	-	6.186713815
52	RY*(13)F3 s(0.02%)p99.99(4.17%)d99.99(95.81%)	0.000001040	-	2.298705325
53	RY*(14)F3 s(0.01%)p1.00(0.16%)d99.99(99.83%)	0.000000014	-	9.136108694
54	RY*(15)F3 s(0.00%)p1.00(0.12%)d99.99(99.88%)	-0.000000000	-	2.118354454
55	RY*(16)F3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	9.059266262
56	RY*(17)F3 s(0.00%)p1.00(3.73%)d25.84(96.27%)	0.000000000	-	1.917042579
57	RY*(18)F3 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000000000	-	8.973354398
58	RY*(19)F3 s(5.21%)p1.41(7.35%)d16.77(87.44%)	0.000000950	-	2.241396047
59	RY*(20)F3 s(0.12%)p1.39(0.17%)d99.99(99.71%)	0.000000001	-	9.145966936
60	RY*(21)F3 s(1.08%)p2.35(2.54%)d89.29(96.38%)	0.000001105	-	2.172799878
61	RY*(22)F3 s(0.01%)p5.72(0.07%)d99.99(99.91%)	0.000000013	-	9.067126398
62	RY*(1)H4 s(0.00%)p1.00(100.00%)	0.001317257	-	1.528126386
63	RY*(2)H4 s(6.89%)p13.51(93.11%)	0.001281530	-	1.490948281
64	RY*(3)H4 s(92.31%)p0.08(7.69%)	0.000565858	-	1.654037370
65	RY*(4)H4 s(94.70%)p0.06(5.30%)	0.000120666	-	0.727384553
66	RY*(5)H4 s(6.20%)p15.12(93.80%)	0.000006656	-	2.484969201

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)H1-F2	1, 2	1.999486381	-	-0.873778952
2	BD(1)F3-H4	3, 4	1.999466766	-	-0.923358118
3	CR(1)F2	5	1.999943946	-	-24.395926522
4	CR(1)F3	6	1.999931975	-	-24.483431557
5	LP(1)F2	7	1.999169868	-	-1.098946677
6	LP(2)F2	8	1.998401874	-	-0.398877838
7	LP(3)F2	9	1.998112295	-	-0.399174225
8	LP(1)F3	10	1.999098392	-	-1.023856862
9	LP(2)F3	11	1.998672099	-	-0.466897028
10	LP(3)F3	12	1.984622939	-	-0.623165886
11	RY*(1)H1	13	0.001582811	-	1.600339752
12	RY*(2)H1	14	0.001436296	-	1.603127051
13	RY*(3)H1	15	0.000922162	-	1.897925637
14	RY*(4)H1	16	0.000069833	-	2.611336905
15	RY*(5)H1	17	0.000014860	-	0.805868627
16	RY*(1)F2	18	0.000072960	-	0.867470089
17	RY*(2)F2	19	0.000037041	-	0.935952176
18	RY*(3)F2	20	0.000000002	-	66.449725989
19	RY*(4)F2	21	0.000000286	-	1.326348934
20	RY*(5)F2	22	0.000001563	-	1.912206655
21	RY*(6)F2	23	0.000000041	-	6.086868346
22	RY*(7)F2	24	0.000000352	-	0.606980943
23	RY*(8)F2	25	0.000003461	-	1.439118591
24	RY*(9)F2	26	0.000002911	-	5.642740207
25	RY*(10)F2	27	0.000001965	-	0.577651402
26	RY*(11)F2	28	0.000001181	-	1.345740112
27	RY*(12)F2	29	0.000000509	-	5.855232843
28	RY*(13)F2	30	0.000000210	-	2.214609521
29	RY*(14)F2	31	0.000000006	-	9.143901694
30	RY*(15)F2	32	0.000000001	-	2.026877017
31	RY*(16)F2	33	0.000000002	-	9.040322003
32	RY*(17)F2	34	0.000001507	-	2.205176791
33	RY*(18)F2	35	0.000000086	-	9.142051428
34	RY*(19)F2	36	0.000002426	-	2.554775132
35	RY*(20)F2	37	0.000000008	-	9.300387830
36	RY*(21)F2	38	0.000000871	-	2.211761573
37	RY*(22)F2	39	0.000000004	-	9.132581190
38	RY*(1)F3	40	0.000428066	-	1.265821280
39	RY*(2)F3	41	0.000283136	-	0.499162822
40	RY*(3)F3	42	0.000167225	-	0.271916477
41	RY*(4)F3	43	0.000000987	-	1.901224130
42	RY*(5)F3	44	0.000000777	-	1.256033643
43	RY*(6)F3	45	0.000001445	-	6.432128605
44	RY*(7)F3	46	0.000002838	-	0.571089861
45	RY*(8)F3	47	0.000000518	-	0.592778973
46	RY*(9)F3	48	0.000000116	-	6.184965698
47	RY*(10)F3	49	0.000000003	-	66.392618709
48	RY*(11)F3	50	-0.000000000	-	1.226156997
49	RY*(12)F3	51	-0.000000000	-	6.186713815
50	RY*(13)F3	52	0.000001040	-	2.298705325
51	RY*(14)F3	53	0.000000014	-	9.136108694
52	RY*(15)F3	54	-0.000000000	-	2.118354454
53	RY*(16)F3	55	-0.000000000	-	9.059266262
54	RY*(17)F3	56	0.000000000	-	1.917042579
55	RY*(18)F3	57	0.000000000	-	8.973354398
56	RY*(19)F3	58	0.000000950	-	2.241396047
57	RY*(20)F3	59	0.000000001	-	9.145966936
58	RY*(21)F3	60	0.000001105	-	2.172799878
59	RY*(22)F3	61	0.000000013	-	9.067126398
60	RY*(1)H4	62	0.001317257	-	1.528126386
61	RY*(2)H4	63	0.001281530	-	1.490948281
62	RY*(3)H4	64	0.000565858	-	1.654037370
63	RY*(4)H4	65	0.000120666	-	0.727384553
64	RY*(5)H4	66	0.000006656	-	2.484969201
65	BD*(1)H1-F2		0.014589769	-	0.421779038
66	BD*(1)F3-H4		0.000170142	-	0.369505736

... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882)