WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	F3P
Symmetry	C3V
Basis	6-31G(d)
RB3LYP Energy	-640.956439534 Hartree
Dipole Moment	1.1340 Debye
Server	batch (498894)
CPU time	3.9 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	7.5067320	0.25039762675
b	7.5067320	0.25039762675
c	4.6088771	0.15373559197

Display Range		- / 64
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-77.25734 Hartree
2	A1	2	-24.72952 Hartree
3	E	2	-24.72952 Hartree
4	E	2	-24.72952 Hartree
5	A1	2	-6.70620 Hartree
6	E	2	-4.86998 Hartree
7	E	2	-4.86998 Hartree
8	A1	2	-4.86298 Hartree
9	A1	2	-1.26159 Hartree
10	E	2	-1.21266 Hartree
11	E	2	-1.21266 Hartree
12	A1	2	-0.66536 Hartree
13	E	2	-0.54691 Hartree
14	E	2	-0.54691 Hartree
15	A1	2	-0.51189 Hartree
16	E	2	-0.47078 Hartree
17	E	2	-0.47078 Hartree
18	E	2	-0.43557 Hartree
19	E	2	-0.43557 Hartree
20	A2	2	-0.42181 Hartree
21	A1	2	-0.32259 Hartree
22	E	0	-0.00404 Hartree
23	E	0	-0.00404 Hartree
24	A1	0	0.10786 Hartree
25	A1	0	0.22809 Hartree
26	A1	0	0.29766 Hartree
27	E	0	0.30878 Hartree
28	E	0	0.30878 Hartree
29	E	0	0.59159 Hartree
30	E	0	0.59159 Hartree
31	A1	0	0.61599 Hartree
32	E	0	0.86262 Hartree
33	E	0	0.86262 Hartree
34	E	0	1.13455 Hartree
35	E	0	1.13455 Hartree
36	A1	0	1.14709 Hartree
37	E	0	1.18329 Hartree
38	E	0	1.18329 Hartree
39	A2	0	1.27063 Hartree
40	A1	0	1.28362 Hartree
41	E	0	1.34944 Hartree
42	E	0	1.34944 Hartree
43	E	0	1.48885 Hartree
44	E	0	1.48885 Hartree
45	A2	0	1.76992 Hartree
46	A1	0	1.77326 Hartree
47	E	0	1.79905 Hartree
48	E	0	1.79905 Hartree
49	E	0	1.81433 Hartree
50	E	0	1.81433 Hartree
51	A1	0	1.87126 Hartree
52	A2	0	1.87920 Hartree
53	E	0	1.88103 Hartree
54	E	0	1.88103 Hartree
55	E	0	2.06587 Hartree
56	E	0	2.06587 Hartree
57	A1	0	2.11526 Hartree
58	A1	0	2.61494 Hartree
59	E	0	2.85386 Hartree
60	E	0	2.85386 Hartree
61	A1	0	3.51319 Hartree
62	E	0	3.86460 Hartree
63	E	0	3.86460 Hartree
64	A1	0	4.53863 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	P	1.71329
2	F	-0.57110
3	F	-0.57110
4	F	-0.57110

Display Range		- / 64
Orbital	Description	Occupancy	Energy	Actions
1	P1 Cor(1S)	1.999999637	-73.955580971 Hartree
2	P1 Cor(2S)	1.999960244	-9.950376375 Hartree
3	P1 Val(3S)	1.623413624	-0.502745598 Hartree
4	P1 Ryd(4S)	0.025165723	0.250321612 Hartree
5	P1 Ryd(5S)	0.000044921	3.413727377 Hartree
6	P1 Cor(2p)	1.999992999	-4.865009185 Hartree
7	P1 Val(3p)	0.344535577	-0.084677268 Hartree
8	P1 Ryd(4p)	0.007360234	0.296868324 Hartree
9	P1 Cor(2p)	1.999992999	-4.865009185 Hartree
10	P1 Val(3p)	0.344535577	-0.084677268 Hartree
11	P1 Ryd(4p)	0.007360234	0.296868324 Hartree
12	P1 Cor(2p)	1.999960956	-4.859808467 Hartree
13	P1 Val(3p)	0.871824491	-0.114614103 Hartree
14	P1 Ryd(4p)	0.004067510	0.293093398 Hartree
15	P1 Ryd(3d)	0.013754967	0.744240086 Hartree
16	P1 Ryd(3d)	0.009863690	0.783586173 Hartree
17	P1 Ryd(3d)	0.009863690	0.783586173 Hartree
18	P1 Ryd(3d)	0.013754967	0.744240086 Hartree
19	P1 Ryd(3d)	0.011259542	0.653286558 Hartree
20	F2 Cor(1S)	1.999981482	-24.533274834 Hartree
21	F2 Val(2S)	1.924081780	-1.317465751 Hartree
22	F2 Ryd(3S)	0.000599209	1.861649160 Hartree
23	F2 Ryd(4S)	0.000046954	3.717303286 Hartree
24	F2 Val(2p)	1.930460852	-0.439827738 Hartree
25	F2 Ryd(3p)	0.000153951	1.257901717 Hartree
26	F2 Val(2p)	1.806088450	-0.468982537 Hartree
27	F2 Ryd(3p)	0.000139628	1.588406033 Hartree
28	F2 Val(2p)	1.902472763	-0.449321573 Hartree
29	F2 Ryd(3p)	0.000291784	1.348795713 Hartree
30	F2 Ryd(3d)	0.001424777	1.901816283 Hartree
31	F2 Ryd(3d)	0.000527442	1.839785309 Hartree
32	F2 Ryd(3d)	0.002129151	2.141345726 Hartree
33	F2 Ryd(3d)	0.001605631	2.058995973 Hartree
34	F2 Ryd(3d)	0.001092286	1.881797770 Hartree
35	F3 Cor(1S)	1.999981482	-24.533274834 Hartree
36	F3 Val(2S)	1.924081780	-1.317465751 Hartree
37	F3 Ryd(3S)	0.000599209	1.861649160 Hartree
38	F3 Ryd(4S)	0.000046954	3.717303286 Hartree
39	F3 Val(2p)	1.837181550	-0.461693837 Hartree
40	F3 Ryd(3p)	0.000143209	1.505779954 Hartree
41	F3 Val(2p)	1.899367751	-0.447116438 Hartree
42	F3 Ryd(3p)	0.000150370	1.340527796 Hartree
43	F3 Val(2p)	1.902472763	-0.449321573 Hartree
44	F3 Ryd(3p)	0.000291784	1.348795713 Hartree
45	F3 Ryd(3d)	0.001560418	2.019701050 Hartree
46	F3 Ryd(3d)	0.001728724	2.065955622 Hartree
47	F3 Ryd(3d)	0.000927869	1.915175413 Hartree
48	F3 Ryd(3d)	0.001469991	1.941111205 Hartree
49	F3 Ryd(3d)	0.001092286	1.881797770 Hartree
50	F4 Cor(1S)	1.999981482	-24.533274834 Hartree
51	F4 Val(2S)	1.924081780	-1.317465751 Hartree
52	F4 Ryd(3S)	0.000599209	1.861649160 Hartree
53	F4 Ryd(4S)	0.000046954	3.717303286 Hartree
54	F4 Val(2p)	1.837181550	-0.461693837 Hartree
55	F4 Ryd(3p)	0.000143209	1.505779954 Hartree
56	F4 Val(2p)	1.899367751	-0.447116438 Hartree
57	F4 Ryd(3p)	0.000150370	1.340527796 Hartree
58	F4 Val(2p)	1.902472763	-0.449321573 Hartree
59	F4 Ryd(3p)	0.000291784	1.348795713 Hartree
60	F4 Ryd(3d)	0.001560418	2.019701050 Hartree
61	F4 Ryd(3d)	0.001728724	2.065955622 Hartree
62	F4 Ryd(3d)	0.000927869	1.915175413 Hartree
63	F4 Ryd(3d)	0.001469991	1.941111205 Hartree
64	F4 Ryd(3d)	0.001092286	1.881797770 Hartree

Display Range		- / 64
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)P1(F2) 1s(9.47%)p9.32(88.27%)d0.24(2.26%)	0.399794366	-0.035124005 Hartree
2	BD(1)F2(P1) 2s(23.77%)p3.20(76.07%)d0.01(0.16%)	1.688318889	-0.711888107 Hartree
3	BD(1)P1(F3) 1s(9.47%)p9.32(88.27%)d0.24(2.26%)	0.399794366	-0.035124005 Hartree
4	BD(1)F3(P1) 3s(23.77%)p3.20(76.07%)d0.01(0.16%)	1.688318889	-0.711888107 Hartree
5	BD(1)P1(F4) 1s(9.47%)p9.32(88.27%)d0.24(2.26%)	0.399794366	-0.035124005 Hartree
6	BD(1)F4(P1) 4s(23.77%)p3.20(76.07%)d0.01(0.16%)	1.688318889	-0.711888107 Hartree
7	CR(1)P1 s(100.00%)	1.999999637	-73.955580528 Hartree
8	CR(2)P1 s(100.00%)	1.999960233	-9.950361817 Hartree
9	CR(3)P1 s(0.00%)p1.00(100.00%)	1.999993001	-4.865009262 Hartree
10	CR(4)P1 s(0.00%)p1.00(100.00%)	1.999993001	-4.865009262 Hartree
11	CR(5)P1 s(0.00%)p1.00(100.00%)	1.999961146	-4.859806027 Hartree
12	CR(1)F2 s(100.00%)	1.999981429	-24.533393436 Hartree
13	CR(1)F3 s(100.00%)	1.999981429	-24.533393436 Hartree
14	CR(1)F4 s(100.00%)	1.999981429	-24.533393436 Hartree
15	LP(1)P1 s(74.94%)p0.33(25.05%)d0.00(0.01%)	1.999022088	-0.497803590 Hartree
16	LP(1)F2 s(76.10%)p0.31(23.89%)d0.00(0.01%)	1.998030820	-1.085569453 Hartree
17	LP(2)F2 s(0.11%)p99.99(99.79%)d0.82(0.09%)	1.951279865	-0.442421191 Hartree
18	LP(3)F2 s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.932384879	-0.441308328 Hartree
19	LP(1)F3 s(76.10%)p0.31(23.89%)d0.00(0.01%)	1.998030820	-1.085569453 Hartree
20	LP(2)F3 s(0.11%)p99.99(99.79%)d0.82(0.09%)	1.951279865	-0.442421191 Hartree
21	LP(3)F3 s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.932384879	-0.441308328 Hartree
22	LP(1)F4 s(76.10%)p0.31(23.89%)d0.00(0.01%)	1.998030820	-1.085569453 Hartree
23	LP(2)F4 s(0.11%)p99.99(99.79%)d0.82(0.09%)	1.951279865	-0.442421191 Hartree
24	LP(3)F4 s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.932384879	-0.441308328 Hartree
25	RY*(1)P1 s(0.00%)p1.00(34.87%)d1.87(65.13%)	0.023368232	0.571818947 Hartree
26	RY*(2)P1 s(0.00%)p1.00(34.87%)d1.87(65.13%)	0.023368232	0.571818947 Hartree
27	RY*(3)P1 s(38.64%)p0.08(3.22%)d1.50(58.14%)	0.018862295	0.475183108 Hartree
28	RY*(4)P1 s(0.00%)p1.00(12.28%)d7.14(87.72%)	0.009907744	0.587553779 Hartree
29	RY*(5)P1 s(0.00%)p1.00(12.28%)d7.14(87.72%)	0.009907744	0.587553779 Hartree
30	RY*(6)P1 s(47.54%)p0.28(13.51%)d0.82(38.95%)	0.002189031	0.476672122 Hartree
31	RY*(7)P1 s(0.00%)p1.00(56.22%)d0.78(43.78%)	0.000389610	0.572445824 Hartree
32	RY*(8)P1 s(0.00%)p1.00(56.22%)d0.78(43.78%)	0.000389610	0.572445824 Hartree
33	RY*(9)P1 s(11.50%)p7.51(86.33%)d0.19(2.17%)	0.000016348	0.299856044 Hartree
34	RY*(10)P1 s(98.98%)p0.00(0.35%)d0.01(0.67%)	0.000000534	3.360913814 Hartree
35	RY*(1)F2 s(70.71%)p0.39(27.61%)d0.02(1.69%)	0.000816543	1.824370639 Hartree
36	RY*(2)F2 s(0.00%)p1.00(77.52%)d0.29(22.48%)	0.000167120	1.419527195 Hartree
37	RY*(3)F2 s(23.89%)p1.11(26.47%)d2.08(49.64%)	0.000041353	2.025548161 Hartree
38	RY*(4)F2 s(12.59%)p0.71(8.89%)d6.24(78.52%)	0.000022168	1.940942589 Hartree
39	RY*(5)F2 s(0.02%)p99.99(15.50%)d99.99(84.48%)	0.000030764	1.887926350 Hartree
40	RY*(6)F2 s(0.00%)p1.00(15.45%)d5.47(84.55%)	0.000011813	1.741451534 Hartree
41	RY*(7)F2 s(0.00%)p1.00(7.13%)d13.02(92.87%)	0.000003209	1.840005170 Hartree
42	RY*(8)F2 s(77.85%)p0.01(0.67%)d0.28(21.48%)	0.000001192	3.251796325 Hartree
43	RY*(9)F2 s(1.50%)p52.43(78.56%)d13.31(19.95%)	0.000003900	1.654879581 Hartree
44	RY*(10)F2 s(13.46%)p3.16(42.56%)d3.27(43.98%)	0.000002195	2.017057510 Hartree
45	RY*(1)F3 s(70.71%)p0.39(27.61%)d0.02(1.69%)	0.000816543	1.824370639 Hartree
46	RY*(2)F3 s(0.00%)p1.00(77.52%)d0.29(22.48%)	0.000167120	1.419527195 Hartree
47	RY*(3)F3 s(23.89%)p1.11(26.47%)d2.08(49.64%)	0.000041353	2.025548161 Hartree
48	RY*(4)F3 s(0.66%)p17.20(11.28%)d99.99(88.07%)	0.000031130	1.960776179 Hartree
49	RY*(5)F3 s(5.39%)p2.16(11.63%)d15.39(82.98%)	0.000016895	1.850428178 Hartree
50	RY*(6)F3 s(4.15%)p4.11(17.06%)d18.97(78.79%)	0.000012049	1.786957356 Hartree
51	RY*(7)F3 s(5.38%)p3.23(17.37%)d14.35(77.25%)	0.000007018	1.800107544 Hartree
52	RY*(8)F3 s(0.08%)p99.99(33.51%)d99.99(66.41%)	0.000001239	1.645406197 Hartree
53	RY*(9)F3 s(81.30%)p0.17(14.14%)d0.06(4.56%)	0.000002257	3.610103865 Hartree
54	RY*(10)F3 s(8.45%)p7.55(63.78%)d3.29(27.78%)	0.000004653	1.680279739 Hartree
55	RY*(1)F4 s(70.71%)p0.39(27.61%)d0.02(1.69%)	0.000816543	1.824370639 Hartree
56	RY*(2)F4 s(0.00%)p1.00(77.52%)d0.29(22.48%)	0.000167120	1.419527195 Hartree
57	RY*(3)F4 s(23.89%)p1.11(26.47%)d2.08(49.64%)	0.000041353	2.025548161 Hartree
58	RY*(4)F4 s(0.66%)p17.20(11.28%)d99.99(88.07%)	0.000031130	1.960776179 Hartree
59	RY*(5)F4 s(5.39%)p2.16(11.63%)d15.39(82.98%)	0.000016895	1.850428179 Hartree
60	RY*(6)F4 s(4.15%)p4.11(17.06%)d18.97(78.79%)	0.000012049	1.786957356 Hartree
61	RY*(7)F4 s(5.38%)p3.23(17.37%)d14.35(77.25%)	0.000007018	1.800107544 Hartree
62	RY*(8)F4 s(0.08%)p99.99(33.51%)d99.99(66.41%)	0.000001239	1.645406197 Hartree
63	RY*(9)F4 s(81.30%)p0.17(14.14%)d0.06(4.56%)	0.000002257	3.610103865 Hartree
64	RY*(10)F4 s(8.45%)p7.55(63.78%)d3.29(27.78%)	0.000004653	1.680279739 Hartree

Display Range		- / 64
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)P1-F2	696, 697	1.990496982	-0.882827763 Hartree
2	BD(1)P1-F3	698, 699	1.990496982	-0.882827763 Hartree
3	BD(1)P1-F4	700, 701	1.990496982	-0.882827764 Hartree
4	CR(1)P1	702	1.999999637	-73.955580528 Hartree
5	CR(2)P1	703	1.999960233	-9.950361817 Hartree
6	CR(3)P1	704	1.999993001	-4.865009262 Hartree
7	CR(4)P1	705	1.999993001	-4.865009262 Hartree
8	CR(5)P1	706	1.999961146	-4.859806027 Hartree
9	CR(1)F2	707	1.999981428	-24.533393423 Hartree
10	CR(1)F3	708	1.999981429	-24.533393436 Hartree
11	CR(1)F4	709	1.999981429	-24.533393436 Hartree
12	LP(1)P1	710	1.999022088	-0.497803590 Hartree
13	LP(1)F2	711	1.998030820	-1.085569453 Hartree
14	LP(2)F2	712	1.951279864	-0.442421191 Hartree
15	LP(3)F2	713	1.932384879	-0.441308328 Hartree
16	LP(1)F3	714	1.998030820	-1.085569453 Hartree
17	LP(2)F3	715	1.951279865	-0.442421191 Hartree
18	LP(3)F3	716	1.932384879	-0.441308328 Hartree
19	LP(1)F4	717	1.998030820	-1.085569453 Hartree
20	LP(2)F4	718	1.951279865	-0.442421191 Hartree
21	LP(3)F4	719	1.932384879	-0.441308328 Hartree
22	RY*(1)P1	720	0.023368232	0.571818947 Hartree
23	RY*(2)P1	721	0.023368232	0.571818947 Hartree
24	RY*(3)P1	722	0.018862295	0.475183108 Hartree
25	RY*(4)P1	723	0.009907744	0.587553779 Hartree
26	RY*(5)P1	724	0.009907744	0.587553779 Hartree
27	RY*(6)P1	725	0.002189031	0.476672122 Hartree
28	RY*(7)P1	726	0.000389610	0.572445824 Hartree
29	RY*(8)P1	727	0.000389610	0.572445824 Hartree
30	RY*(9)P1	728	0.000016348	0.299856044 Hartree
31	RY*(10)P1	729	0.000000534	3.360913814 Hartree
32	RY*(1)F2	730	0.000816543	1.824370639 Hartree
33	RY*(2)F2	731	0.000167120	1.419527195 Hartree
34	RY*(3)F2	732	0.000041353	2.025548161 Hartree
35	RY*(4)F2	733	0.000022168	1.940942589 Hartree
36	RY*(5)F2	734	0.000030764	1.887926350 Hartree
37	RY*(6)F2	735	0.000011813	1.741451534 Hartree
38	RY*(7)F2	736	0.000003209	1.840005170 Hartree
39	RY*(8)F2	737	0.000001192	3.251796325 Hartree
40	RY*(9)F2	738	0.000003900	1.654879581 Hartree
41	RY*(10)F2	739	0.000002195	2.017057510 Hartree
42	RY*(1)F3	740	0.000816543	1.824370639 Hartree
43	RY*(2)F3	741	0.000167120	1.419527195 Hartree
44	RY*(3)F3	742	0.000041353	2.025548161 Hartree
45	RY*(4)F3	743	0.000031130	1.960776179 Hartree
46	RY*(5)F3	744	0.000016895	1.850428178 Hartree
47	RY*(6)F3	745	0.000012049	1.786957356 Hartree
48	RY*(7)F3	746	0.000007018	1.800107544 Hartree
49	RY*(8)F3	747	0.000001239	1.645406197 Hartree
50	RY*(9)F3	748	0.000002257	3.610103865 Hartree
51	RY*(10)F3	749	0.000004653	1.680279739 Hartree
52	RY*(1)F4	750	0.000816543	1.824370639 Hartree
53	RY*(2)F4	751	0.000167120	1.419527195 Hartree
54	RY*(3)F4	752	0.000041353	2.025548161 Hartree
55	RY*(4)F4	753	0.000031130	1.960776179 Hartree
56	RY*(5)F4	754	0.000016895	1.850428179 Hartree
57	RY*(6)F4	755	0.000012049	1.786957356 Hartree
58	RY*(7)F4	756	0.000007018	1.800107544 Hartree
59	RY*(8)F4	757	0.000001239	1.645406197 Hartree
60	RY*(9)F4	758	0.000002257	3.610103865 Hartree
61	RY*(10)F4	759	0.000004653	1.680279739 Hartree
62	BD*(1)P1-F2		0.097616273	0.135815651 Hartree
63	BD*(1)P1-F3		0.097616273	0.135815651 Hartree
64	BD*(1)P1-F4		0.097616273	0.135815651 Hartree

THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID