WebMO Job Summary

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Stoichiometry	C2F3O2(1-)
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-523.917971517 Hartree
MP2 Energy	-525.0389808197 Hartree
Dipole Moment	5.7164 Debye
Server	batch (360141)
CPU time	11.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	3.8254625	0.12760369375
b	2.5417047	0.08478214285
c	2.1006867	0.07007136584

Atom	Symbol	Charge
1	C	1.051753
2	C	0.660234
3	O	-0.767199
4	O	-0.756266
5	F	-0.399532
6	F	-0.391982
7	F	-0.397008

Display Range		- / 105
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-26.32593 Hartree
2	-	2	-26.32549 Hartree
3	-	2	-26.32547 Hartree
4	-	2	-20.50042 Hartree
5	-	2	-20.49754 Hartree
6	-	2	-11.48634 Hartree
7	-	2	-11.34787 Hartree
8	-	2	-1.70017 Hartree
9	-	2	-1.60842 Hartree
10	-	2	-1.60803 Hartree
11	-	2	-1.36623 Hartree
12	-	2	-1.26974 Hartree
13	-	2	-0.97309 Hartree
14	-	2	-0.83595 Hartree
15	-	2	-0.79432 Hartree
16	-	2	-0.79269 Hartree
17	-	2	-0.68880 Hartree
18	-	2	-0.68745 Hartree
19	-	2	-0.68173 Hartree
20	-	2	-0.64005 Hartree
21	-	2	-0.63953 Hartree
22	-	2	-0.62674 Hartree
23	-	2	-0.60451 Hartree
24	-	2	-0.59182 Hartree
25	-	2	-0.54594 Hartree
26	-	2	-0.41286 Hartree
27	-	2	-0.40580 Hartree
28	-	2	-0.38843 Hartree
29	-	0	0.21084 Hartree
30	-	0	0.37940 Hartree
31	-	0	0.45027 Hartree
32	-	0	0.45152 Hartree
33	-	0	0.45456 Hartree
34	-	0	0.53638 Hartree
35	-	0	0.66363 Hartree
36	-	0	0.69852 Hartree
37	-	0	0.74850 Hartree
38	-	0	0.79719 Hartree
39	-	0	0.84254 Hartree
40	-	0	0.84762 Hartree
41	-	0	0.92027 Hartree
42	-	0	0.95629 Hartree
43	-	0	1.08936 Hartree
44	-	0	1.12895 Hartree
45	-	0	1.16709 Hartree
46	-	0	1.24894 Hartree
47	-	0	1.28212 Hartree
48	-	0	1.33662 Hartree
49	-	0	1.34426 Hartree
50	-	0	1.36315 Hartree
51	-	0	1.41156 Hartree
52	-	0	1.42740 Hartree
53	-	0	1.45504 Hartree
54	-	0	1.61191 Hartree
55	-	0	1.63418 Hartree
56	-	0	1.64883 Hartree
57	-	0	1.66695 Hartree
58	-	0	1.67865 Hartree
59	-	0	1.68310 Hartree
60	-	0	1.69995 Hartree
61	-	0	1.72594 Hartree
62	-	0	1.72646 Hartree
63	-	0	1.90974 Hartree
64	-	0	1.91877 Hartree
65	-	0	1.95399 Hartree
66	-	0	2.00150 Hartree
67	-	0	2.02118 Hartree
68	-	0	2.08591 Hartree
69	-	0	2.12860 Hartree
70	-	0	2.14890 Hartree
71	-	0	2.15616 Hartree
72	-	0	2.17388 Hartree
73	-	0	2.19990 Hartree
74	-	0	2.21603 Hartree
75	-	0	2.24130 Hartree
76	-	0	2.27836 Hartree
77	-	0	2.29444 Hartree
78	-	0	2.35713 Hartree
79	-	0	2.38371 Hartree
80	-	0	2.38862 Hartree
81	-	0	2.39705 Hartree
82	-	0	2.43121 Hartree
83	-	0	2.56670 Hartree
84	-	0	2.57969 Hartree
85	-	0	2.62451 Hartree
86	-	0	2.72136 Hartree
87	-	0	2.79571 Hartree
88	-	0	2.98310 Hartree
89	-	0	3.03767 Hartree
90	-	0	3.06635 Hartree
91	-	0	3.13091 Hartree
92	-	0	3.23164 Hartree
93	-	0	3.28087 Hartree
94	-	0	3.33726 Hartree
95	-	0	3.39660 Hartree
96	-	0	3.40799 Hartree
97	-	0	3.50255 Hartree
98	-	0	3.53060 Hartree
99	-	0	4.26391 Hartree
100	-	0	4.55679 Hartree
101	-	0	4.64998 Hartree
102	-	0	4.74655 Hartree
103	-	0	4.95496 Hartree
104	-	0	5.12859 Hartree
105	-	0	5.88746 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	1.16854
2	C	0.87848
3	O	-0.87838
4	O	-0.86596
5	F	-0.43607
6	F	-0.43159
7	F	-0.43502

Display Range		- / 105
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999267163	-11.407135107 Hartree
2	C1 Val(2S)	0.865203013	-0.260646052 Hartree
3	C1 Ryd(3S)	0.005819529	1.471616378 Hartree
4	C1 Ryd(4S)	0.000537594	4.695881331 Hartree
5	C1 Val(2p)	0.906906912	-0.071396240 Hartree
6	C1 Ryd(3p)	0.008924001	0.893386818 Hartree
7	C1 Val(2p)	0.498489596	0.062116715 Hartree
8	C1 Ryd(3p)	0.016221160	0.953978855 Hartree
9	C1 Val(2p)	0.497463939	0.053825058 Hartree
10	C1 Ryd(3p)	0.012682879	0.874347497 Hartree
11	C1 Ryd(3d)	0.003357793	2.611050389 Hartree
12	C1 Ryd(3d)	0.003232122	2.466175933 Hartree
13	C1 Ryd(3d)	0.004679364	2.566480406 Hartree
14	C1 Ryd(3d)	0.004304173	2.569431170 Hartree
15	C1 Ryd(3d)	0.004371615	2.589611188 Hartree
16	C2 Cor(1S)	1.999477280	-11.226899944 Hartree
17	C2 Val(2S)	0.775543734	-0.086319096 Hartree
18	C2 Ryd(3S)	0.005687780	1.593813840 Hartree
19	C2 Ryd(4S)	0.000430232	3.538339301 Hartree
20	C2 Val(2p)	0.875816300	0.027226290 Hartree
21	C2 Ryd(3p)	0.009627496	0.937697661 Hartree
22	C2 Val(2p)	0.722447943	0.168448480 Hartree
23	C2 Ryd(3p)	0.024309841	1.010763747 Hartree
24	C2 Val(2p)	0.692147503	0.020742016 Hartree
25	C2 Ryd(3p)	0.003357676	0.823598709 Hartree
26	C2 Ryd(3d)	0.003155254	2.948604422 Hartree
27	C2 Ryd(3d)	0.000346668	2.371671462 Hartree
28	C2 Ryd(3d)	0.003810135	2.750553150 Hartree
29	C2 Ryd(3d)	0.004711780	3.183109052 Hartree
30	C2 Ryd(3d)	0.000651060	2.843498176 Hartree
31	O3 Cor(1S)	1.999799741	-20.247576599 Hartree
32	O3 Val(2S)	1.726695413	-1.104192396 Hartree
33	O3 Ryd(3S)	0.000509767	2.241781634 Hartree
34	O3 Ryd(4S)	0.000093735	3.784548380 Hartree
35	O3 Val(2p)	1.858480511	-0.389609622 Hartree
36	O3 Ryd(3p)	0.001695622	1.534740813 Hartree
37	O3 Val(2p)	1.622911480	-0.361118005 Hartree
38	O3 Ryd(3p)	0.000674637	1.686951171 Hartree
39	O3 Val(2p)	1.649326424	-0.319400257 Hartree
40	O3 Ryd(3p)	0.001323485	1.352063363 Hartree
41	O3 Ryd(3d)	0.004980149	2.513689752 Hartree
42	O3 Ryd(3d)	0.001115634	2.153406805 Hartree
43	O3 Ryd(3d)	0.004560294	2.218185239 Hartree
44	O3 Ryd(3d)	0.004819949	2.549469928 Hartree
45	O3 Ryd(3d)	0.001394164	2.369752935 Hartree
46	O4 Cor(1S)	1.999797834	-20.249126247 Hartree
47	O4 Val(2S)	1.725165833	-1.104951404 Hartree
48	O4 Ryd(3S)	0.000515551	2.246148999 Hartree
49	O4 Ryd(4S)	0.000105333	3.759034814 Hartree
50	O4 Val(2p)	1.845932296	-0.390441609 Hartree
51	O4 Ryd(3p)	0.001638497	1.536700009 Hartree
52	O4 Val(2p)	1.639954239	-0.366120774 Hartree
53	O4 Ryd(3p)	0.000735855	1.686227088 Hartree
54	O4 Val(2p)	1.633809937	-0.316154549 Hartree
55	O4 Ryd(3p)	0.001292566	1.350996784 Hartree
56	O4 Ryd(3d)	0.005193967	2.556324004 Hartree
57	O4 Ryd(3d)	0.001418386	2.156479227 Hartree
58	O4 Ryd(3d)	0.004309810	2.213217919 Hartree
59	O4 Ryd(3d)	0.004685817	2.501861261 Hartree
60	O4 Ryd(3d)	0.001403243	2.350589430 Hartree
61	F5 Cor(1S)	1.999927915	-26.054428505 Hartree
62	F5 Val(2S)	1.848291834	-1.659024910 Hartree
63	F5 Ryd(3S)	0.000505700	2.616179879 Hartree
64	F5 Ryd(4S)	0.000086073	3.573805254 Hartree
65	F5 Val(2p)	1.925579817	-0.644271365 Hartree
66	F5 Ryd(3p)	0.000835837	1.776696386 Hartree
67	F5 Val(2p)	1.909486615	-0.640058200 Hartree
68	F5 Ryd(3p)	0.000159831	1.780772494 Hartree
69	F5 Val(2p)	1.745502696	-0.600869567 Hartree
70	F5 Ryd(3p)	0.000205857	1.983135987 Hartree
71	F5 Ryd(3d)	0.000491076	2.303535863 Hartree
72	F5 Ryd(3d)	0.001357069	2.575287263 Hartree
73	F5 Ryd(3d)	0.001446204	2.634623296 Hartree
74	F5 Ryd(3d)	0.000470891	2.228676215 Hartree
75	F5 Ryd(3d)	0.001718419	2.657916872 Hartree
76	F6 Cor(1S)	1.999925492	-26.051893988 Hartree
77	F6 Val(2S)	1.844450139	-1.655342735 Hartree
78	F6 Ryd(3S)	0.000587017	2.671606380 Hartree
79	F6 Ryd(4S)	0.000105024	3.697492055 Hartree
80	F6 Val(2p)	1.913439907	-0.639681859 Hartree
81	F6 Ryd(3p)	0.000973274	1.805916612 Hartree
82	F6 Val(2p)	1.716559702	-0.594681693 Hartree
83	F6 Ryd(3p)	0.000240638	2.074780078 Hartree
84	F6 Val(2p)	1.949572544	-0.649104238 Hartree
85	F6 Ryd(3p)	0.000172058	1.694856351 Hartree
86	F6 Ryd(3d)	0.001680481	2.708785457 Hartree
87	F6 Ryd(3d)	0.000298290	2.245181385 Hartree
88	F6 Ryd(3d)	0.001354308	2.331302069 Hartree
89	F6 Ryd(3d)	0.001611741	2.650399198 Hartree
90	F6 Ryd(3d)	0.000618960	2.441839044 Hartree
91	F7 Cor(1S)	1.999927288	-26.053418088 Hartree
92	F7 Val(2S)	1.847310117	-1.657873098 Hartree
93	F7 Ryd(3S)	0.000543458	2.595237478 Hartree
94	F7 Ryd(4S)	0.000090001	3.588722827 Hartree
95	F7 Val(2p)	1.921428068	-0.642616567 Hartree
96	F7 Ryd(3p)	0.000874991	1.780050795 Hartree
97	F7 Val(2p)	1.865010114	-0.629171911 Hartree
98	F7 Ryd(3p)	0.000178714	1.817715653 Hartree
99	F7 Val(2p)	1.793966809	-0.612241561 Hartree
100	F7 Ryd(3p)	0.000196148	1.941970624 Hartree
101	F7 Ryd(3d)	0.000765050	2.376349328 Hartree
102	F7 Ryd(3d)	0.001126525	2.519487023 Hartree
103	F7 Ryd(3d)	0.001511539	2.764732955 Hartree
104	F7 Ryd(3d)	0.000726319	2.273117514 Hartree
105	F7 Ryd(3d)	0.001367751	2.472249142 Hartree

Display Range		- / 105
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(35.09%)p1.84(64.74%)d0.00(0.16%)	1.139737089	-0.207840799 Hartree
2	BD(1)C2(C1) 2s(29.81%)p2.35(69.98%)d0.01(0.21%)	0.965545191	-0.096723044 Hartree
3	BD(1)C1(F5) 1s(21.43%)p3.63(77.89%)d0.03(0.68%)	0.543855767	0.026034833 Hartree
4	BD(1)F5(C1) 5s(30.17%)p2.31(69.69%)d0.00(0.13%)	1.522912529	-0.850393104 Hartree
5	BD(1)C1(F6) 1s(21.98%)p3.52(77.34%)d0.03(0.68%)	0.546284893	0.029502332 Hartree
6	BD(1)F6(C1) 6s(30.84%)p2.24(69.03%)d0.00(0.13%)	1.521011635	-0.856242286 Hartree
7	BD(1)C1(F7) 1s(21.59%)p3.60(77.74%)d0.03(0.68%)	0.544528618	0.026977598 Hartree
8	BD(1)F7(C1) 7s(30.33%)p2.29(69.54%)d0.00(0.13%)	1.522215712	-0.851417080 Hartree
9	BD(1)C2(O3) 2s(34.85%)p1.86(64.97%)d0.01(0.18%)	0.707774699	0.134652540 Hartree
10	BD(1)O3(C2) 3s(38.89%)p1.56(60.71%)d0.01(0.41%)	1.331690691	-0.532958384 Hartree
11	BD(1)C2(O4) 2s(35.20%)p1.84(64.62%)d0.01(0.18%)	0.708105316	0.133928761 Hartree
12	BD(1)O4(C2) 4s(39.21%)p1.54(60.38%)d0.01(0.41%)	1.332284002	-0.537625049 Hartree
13	BD(2)C2(O4) 2s(0.02%)p99.99(99.59%)d18.43(0.39%)	0.692215239	0.022209616 Hartree
14	BD(2)O4(C2) 4s(0.01%)p99.99(99.65%)d26.48(0.34%)	1.639474223	-0.319687776 Hartree
15	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999274848	-11.407315319 Hartree
16	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999477918	-11.227132669 Hartree
17	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999798052	-20.248957107 Hartree
18	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999796113	-20.250549055 Hartree
19	CR(1)F5 s(100.00%)p0.00(0.00%)	1.999927571	-26.055221610 Hartree
20	CR(1)F6 s(100.00%)p0.00(0.00%)	1.999925142	-26.052726974 Hartree
21	CR(1)F7 s(100.00%)	1.999926942	-26.054222704 Hartree
22	LP(1)O3 s(60.98%)p0.64(38.97%)d0.00(0.05%)	1.980359847	-0.923238889 Hartree
23	LP(2)O3 s(0.03%)p99.99(99.75%)d8.15(0.22%)	1.907607826	-0.396532562 Hartree
24	LP(3)O3 s(0.06%)p99.99(99.60%)d5.99(0.34%)	1.654632029	-0.323449485 Hartree
25	LP(1)O4 s(60.73%)p0.65(39.22%)d0.00(0.05%)	1.980250680	-0.923399963 Hartree
26	LP(2)O4 s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.909811495	-0.398616325 Hartree
27	LP(1)F5 s(69.81%)p0.43(30.18%)d0.00(0.01%)	1.989265896	-1.389367318 Hartree
28	LP(2)F5 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.966664131	-0.655653503 Hartree
29	LP(3)F5 s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.955401743	-0.651845336 Hartree
30	LP(1)F6 s(69.15%)p0.45(30.84%)d0.00(0.01%)	1.989066736	-1.381344917 Hartree
31	LP(2)F6 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.966115193	-0.653568662 Hartree
32	LP(3)F6 s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.953307343	-0.650877285 Hartree
33	LP(1)F7 s(69.66%)p0.44(30.33%)d0.00(0.01%)	1.989202773	-1.387244959 Hartree
34	LP(2)F7 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.966797694	-0.654991243 Hartree
35	LP(3)F7 s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.954896336	-0.651298042 Hartree
36	RY*(1)C1 s(0.05%)p99.99(90.91%)d99.99(9.04%)	0.018313268	1.123319921 Hartree
37	RY*(2)C1 s(0.07%)p99.99(85.55%)d99.99(14.38%)	0.015171259	1.153703223 Hartree
38	RY*(3)C1 s(23.90%)p2.78(66.55%)d0.40(9.55%)	0.012515394	1.075709312 Hartree
39	RY*(4)C1 s(44.73%)p0.06(2.53%)d1.18(52.75%)	0.002983787	2.171820168 Hartree
40	RY*(5)C1 s(0.06%)p80.38(4.84%)d99.99(95.10%)	0.002730384	2.308996209 Hartree
41	RY*(6)C1 s(2.81%)p1.52(4.27%)d33.03(92.91%)	0.002707231	2.363132247 Hartree
42	RY*(7)C1 s(0.28%)p18.77(5.29%)d99.99(94.43%)	0.001565032	2.619912485 Hartree
43	RY*(8)C1 s(0.02%)p99.99(10.51%)d99.99(89.48%)	0.001228927	2.407473987 Hartree
44	RY*(9)C1 s(43.97%)p0.61(27.00%)d0.66(29.03%)	0.000438682	1.952049066 Hartree
45	RY*(10)C1 s(84.03%)p0.06(4.83%)d0.13(11.14%)	0.000125674	4.425249078 Hartree
46	RY*(1)C2 s(0.03%)p99.99(98.35%)d59.77(1.62%)	0.023062554	1.039247715 Hartree
47	RY*(2)C2 s(26.51%)p2.26(59.96%)d0.51(13.53%)	0.012134221	1.263466427 Hartree
48	RY*(3)C2 s(0.00%)p1.00(0.38%)d99.99(99.62%)	0.006247914	2.739155011 Hartree
49	RY*(4)C2 s(21.38%)p0.10(2.09%)d3.58(76.53%)	0.002897488	3.105858234 Hartree
50	RY*(5)C2 s(0.26%)p7.53(1.93%)d99.99(97.81%)	0.002196614	2.890058870 Hartree
51	RY*(6)C2 s(0.44%)p99.99(98.73%)d1.90(0.83%)	0.001034951	0.846480186 Hartree
52	RY*(7)C2 s(70.54%)p0.38(27.16%)d0.03(2.30%)	0.000535912	1.206030321 Hartree
53	RY*(8)C2 s(80.41%)p0.13(10.80%)d0.11(8.79%)	0.000134460	3.568053212 Hartree
54	RY*(9)C2 s(0.11%)p8.45(0.89%)d99.99(99.00%)	0.000130680	2.369327175 Hartree
55	RY*(10)C2 s(0.44%)p1.31(0.57%)d99.99(98.99%)	0.000027525	2.910234913 Hartree
56	RY*(1)O3 s(3.34%)p26.09(87.26%)d2.81(9.40%)	0.002192999	1.742059405 Hartree
57	RY*(2)O3 s(0.02%)p99.99(96.86%)d99.99(3.12%)	0.001261193	1.407683716 Hartree
58	RY*(3)O3 s(68.72%)p0.29(19.67%)d0.17(11.61%)	0.000567716	2.603343558 Hartree
59	RY*(4)O3 s(15.26%)p2.09(31.96%)d3.46(52.78%)	0.000144621	2.623303481 Hartree
60	RY*(5)O3 s(9.49%)p0.55(5.20%)d8.99(85.31%)	0.000045658	2.205343686 Hartree
61	RY*(6)O3 s(75.02%)p0.21(15.45%)d0.13(9.54%)	0.000024976	2.601192206 Hartree
62	RY*(7)O3 s(10.30%)p1.49(15.36%)d7.21(74.33%)	0.000029799	2.008036717 Hartree
63	RY*(8)O3 s(0.11%)p12.36(1.33%)d99.99(98.56%)	0.000018708	2.147795774 Hartree
64	RY*(9)O3 s(17.74%)p1.43(25.38%)d3.21(56.88%)	0.000005140	2.898616318 Hartree
65	RY*(10)O3 s(0.05%)p55.35(2.50%)d99.99(97.45%)	0.000001748	2.170454708 Hartree
66	RY*(1)O4 s(4.38%)p19.63(86.04%)d2.19(9.58%)	0.002244182	1.768237815 Hartree
67	RY*(2)O4 s(0.02%)p99.99(96.62%)d99.99(3.36%)	0.001261505	1.410061727 Hartree
68	RY*(3)O4 s(65.05%)p0.33(21.52%)d0.21(13.43%)	0.000592922	2.644816375 Hartree
69	RY*(4)O4 s(20.65%)p1.63(33.72%)d2.21(45.63%)	0.000130921	2.738257079 Hartree
70	RY*(5)O4 s(6.16%)p0.70(4.30%)d14.53(89.54%)	0.000046274	2.200048856 Hartree
71	RY*(6)O4 s(41.82%)p1.14(47.63%)d0.25(10.55%)	0.000026215	1.567058394 Hartree
72	RY*(7)O4 s(50.06%)p0.11(5.71%)d0.88(44.23%)	0.000018630	3.616724961 Hartree
73	RY*(8)O4 s(0.03%)p34.20(0.97%)d99.99(99.00%)	0.000005906	2.191264390 Hartree
74	RY*(9)O4 s(0.03%)p99.99(2.73%)d99.99(97.25%)	0.000005156	2.122963307 Hartree
75	RY*(10)O4 s(11.84%)p0.15(1.74%)d7.30(86.42%)	0.000010941	2.101230215 Hartree
76	RY*(1)F5 s(27.85%)p2.48(68.97%)d0.11(3.18%)	0.001027425	2.170093826 Hartree
77	RY*(2)F5 s(44.67%)p0.99(44.26%)d0.25(11.07%)	0.000509002	2.531241315 Hartree
78	RY*(3)F5 s(0.33%)p99.99(85.47%)d42.72(14.19%)	0.000155229	1.895536436 Hartree
79	RY*(4)F5 s(18.77%)p0.41(7.78%)d3.91(73.45%)	0.000083212	2.550464688 Hartree
80	RY*(5)F5 s(0.34%)p38.52(13.17%)d99.99(86.49%)	0.000051045	2.161603770 Hartree
81	RY*(6)F5 s(60.43%)p0.06(3.92%)d0.59(35.66%)	0.000030003	3.172860840 Hartree
82	RY*(7)F5 s(7.27%)p0.10(0.70%)d12.66(92.03%)	0.000008989	2.580689772 Hartree
83	RY*(8)F5 s(5.53%)p0.22(1.22%)d16.85(93.24%)	0.000010696	2.799180181 Hartree
84	RY*(9)F5 s(27.20%)p2.64(71.89%)d0.03(0.91%)	0.000013400	1.839831553 Hartree
85	RY*(10)F5 s(7.63%)p0.38(2.89%)d11.73(89.48%)	0.000004962	2.432955449 Hartree
86	RY*(1)F6 s(29.49%)p2.31(68.22%)d0.08(2.30%)	0.001236111	2.244948858 Hartree
87	RY*(2)F6 s(39.56%)p1.28(50.74%)d0.25(9.70%)	0.000494154	2.720122093 Hartree
88	RY*(3)F6 s(0.05%)p99.99(83.90%)d99.99(16.06%)	0.000191035	1.836067290 Hartree
89	RY*(4)F6 s(62.49%)p0.08(4.99%)d0.52(32.52%)	0.000093095	3.045824880 Hartree
90	RY*(5)F6 s(0.01%)p1.00(15.84%)d5.31(84.16%)	0.000053795	2.131161180 Hartree
91	RY*(6)F6 s(28.00%)p0.02(0.60%)d2.55(71.40%)	0.000057621	2.829038021 Hartree
92	RY*(7)F6 s(0.03%)p7.75(0.26%)d99.99(99.71%)	0.000005292	2.286888717 Hartree
93	RY*(8)F6 s(26.57%)p2.75(73.10%)d0.01(0.33%)	0.000013221	1.939118914 Hartree
94	RY*(9)F6 s(8.14%)p0.21(1.69%)d11.08(90.18%)	0.000009961	2.500973483 Hartree
95	RY*(10)F6 s(5.68%)p0.17(0.96%)d16.45(93.37%)	0.000009241	2.792070802 Hartree
96	RY*(1)F7 s(29.87%)p2.25(67.30%)d0.09(2.83%)	0.001096678	2.186657625 Hartree
97	RY*(2)F7 s(42.45%)p1.11(46.92%)d0.25(10.63%)	0.000509386	2.519757999 Hartree
98	RY*(3)F7 s(0.25%)p99.99(84.05%)d61.73(15.70%)	0.000163685	1.895790042 Hartree
99	RY*(4)F7 s(24.63%)p0.30(7.35%)d2.76(68.02%)	0.000089008	2.578390341 Hartree
100	RY*(5)F7 s(0.27%)p52.94(14.32%)d99.99(85.41%)	0.000051335	2.153048633 Hartree
101	RY*(6)F7 s(63.41%)p0.01(0.72%)d0.57(35.86%)	0.000033560	2.980374362 Hartree
102	RY*(7)F7 s(4.58%)p0.20(0.89%)d20.65(94.53%)	0.000009456	2.570398975 Hartree
103	RY*(8)F7 s(5.16%)p0.25(1.28%)d18.13(93.56%)	0.000009369	2.728905900 Hartree
104	RY*(9)F7 s(25.65%)p2.90(74.30%)d0.00(0.06%)	0.000013301	2.099831528 Hartree
105	RY*(10)F7 s(3.75%)p0.84(3.14%)d24.85(93.11%)	0.000007654	2.420330736 Hartree

Display Range		- / 105
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	929, 930	1.990214964	-0.871923906 Hartree
2	BD(1)C1-F5	931, 932	1.993029275	-1.305096491 Hartree
3	BD(1)C1-F6	933, 934	1.993701842	-1.320130195 Hartree
4	BD(1)C1-F7	935, 936	1.993249592	-1.308591602 Hartree
5	BD(1)C2-O3	937, 938	1.996439313	-1.264765064 Hartree
6	BD(1)C2-O4	939, 940	1.997255573	-1.273087375 Hartree
7	BD(2)C2-O4	941, 942	1.990688341	-0.483115466 Hartree
8	CR(1)C1	943	1.999274848	-11.407315319 Hartree
9	CR(1)C2	944	1.999477918	-11.227132669 Hartree
10	CR(1)O3	945	1.999798051	-20.248957096 Hartree
11	CR(1)O4	946	1.999796112	-20.250549044 Hartree
12	CR(1)F5	947	1.999927570	-26.055221596 Hartree
13	CR(1)F6	948	1.999925142	-26.052726974 Hartree
14	CR(1)F7	949	1.999926942	-26.054222704 Hartree
15	LP(1)O3	950	1.980359846	-0.923238889 Hartree
16	LP(2)O3	951	1.907607826	-0.396532562 Hartree
17	LP(3)O3	952	1.654632029	-0.323449485 Hartree
18	LP(1)O4	953	1.980250679	-0.923399962 Hartree
19	LP(2)O4	954	1.909811494	-0.398616324 Hartree
20	LP(1)F5	955	1.989265895	-1.389367317 Hartree
21	LP(2)F5	956	1.966664131	-0.655653503 Hartree
22	LP(3)F5	957	1.955401743	-0.651845336 Hartree
23	LP(1)F6	958	1.989066736	-1.381344917 Hartree
24	LP(2)F6	959	1.966115193	-0.653568662 Hartree
25	LP(3)F6	960	1.953307343	-0.650877285 Hartree
26	LP(1)F7	961	1.989202773	-1.387244959 Hartree
27	LP(2)F7	962	1.966797694	-0.654991243 Hartree
28	LP(3)F7	963	1.954896336	-0.651298042 Hartree
29	RY*(1)C1	964	0.018313268	1.123319921 Hartree
30	RY*(2)C1	965	0.015171259	1.153703223 Hartree
31	RY*(3)C1	966	0.012515394	1.075709312 Hartree
32	RY*(4)C1	967	0.002983787	2.171820168 Hartree
33	RY*(5)C1	968	0.002730384	2.308996209 Hartree
34	RY*(6)C1	969	0.002707231	2.363132247 Hartree
35	RY*(7)C1	970	0.001565032	2.619912485 Hartree
36	RY*(8)C1	971	0.001228927	2.407473987 Hartree
37	RY*(9)C1	972	0.000438682	1.952049066 Hartree
38	RY*(10)C1	973	0.000125674	4.425249078 Hartree
39	RY*(1)C2	974	0.023062554	1.039247715 Hartree
40	RY*(2)C2	975	0.012134221	1.263466427 Hartree
41	RY*(3)C2	976	0.006247914	2.739155011 Hartree
42	RY*(4)C2	977	0.002897488	3.105858234 Hartree
43	RY*(5)C2	978	0.002196614	2.890058870 Hartree
44	RY*(6)C2	979	0.001034951	0.846480186 Hartree
45	RY*(7)C2	980	0.000535912	1.206030321 Hartree
46	RY*(8)C2	981	0.000134460	3.568053212 Hartree
47	RY*(9)C2	982	0.000130680	2.369327175 Hartree
48	RY*(10)C2	983	0.000027525	2.910234913 Hartree
49	RY*(1)O3	984	0.002192999	1.742059405 Hartree
50	RY*(2)O3	985	0.001261193	1.407683716 Hartree
51	RY*(3)O3	986	0.000567716	2.603343558 Hartree
52	RY*(4)O3	987	0.000144621	2.623303481 Hartree
53	RY*(5)O3	988	0.000045658	2.205343686 Hartree
54	RY*(6)O3	989	0.000024976	2.601192206 Hartree
55	RY*(7)O3	990	0.000029799	2.008036717 Hartree
56	RY*(8)O3	991	0.000018708	2.147795774 Hartree
57	RY*(9)O3	992	0.000005140	2.898616318 Hartree
58	RY*(10)O3	993	0.000001748	2.170454708 Hartree
59	RY*(1)O4	994	0.002244182	1.768237815 Hartree
60	RY*(2)O4	995	0.001261505	1.410061727 Hartree
61	RY*(3)O4	996	0.000592922	2.644816375 Hartree
62	RY*(4)O4	997	0.000130921	2.738257079 Hartree
63	RY*(5)O4	998	0.000046274	2.200048856 Hartree
64	RY*(6)O4	999	0.000026215	1.567058394 Hartree
65	RY*(7)O4	1000	0.000018630	3.616724961 Hartree
66	RY*(8)O4	1001	0.000005906	2.191264390 Hartree
67	RY*(9)O4	1002	0.000005156	2.122963307 Hartree
68	RY*(10)O4	1003	0.000010941	2.101230215 Hartree
69	RY*(1)F5	1004	0.001027425	2.170093826 Hartree
70	RY*(2)F5	1005	0.000509002	2.531241315 Hartree
71	RY*(3)F5	1006	0.000155229	1.895536436 Hartree
72	RY*(4)F5	1007	0.000083212	2.550464688 Hartree
73	RY*(5)F5	1008	0.000051045	2.161603770 Hartree
74	RY*(6)F5	1009	0.000030003	3.172860840 Hartree
75	RY*(7)F5	1010	0.000008989	2.580689772 Hartree
76	RY*(8)F5	1011	0.000010696	2.799180181 Hartree
77	RY*(9)F5	1012	0.000013400	1.839831553 Hartree
78	RY*(10)F5	1013	0.000004962	2.432955449 Hartree
79	RY*(1)F6	1014	0.001236111	2.244948858 Hartree
80	RY*(2)F6	1015	0.000494154	2.720122093 Hartree
81	RY*(3)F6	1016	0.000191035	1.836067290 Hartree
82	RY*(4)F6	1017	0.000093095	3.045824880 Hartree
83	RY*(5)F6	1018	0.000053795	2.131161180 Hartree
84	RY*(6)F6	1019	0.000057621	2.829038021 Hartree
85	RY*(7)F6	1020	0.000005292	2.286888717 Hartree
86	RY*(8)F6	1021	0.000013221	1.939118914 Hartree
87	RY*(9)F6	1022	0.000009961	2.500973483 Hartree
88	RY*(10)F6	1023	0.000009241	2.792070802 Hartree
89	RY*(1)F7	1024	0.001096678	2.186657625 Hartree
90	RY*(2)F7	1025	0.000509386	2.519757999 Hartree
91	RY*(3)F7	1026	0.000163685	1.895790042 Hartree
92	RY*(4)F7	1027	0.000089008	2.578390341 Hartree
93	RY*(5)F7	1028	0.000051335	2.153048633 Hartree
94	RY*(6)F7	1029	0.000033560	2.980374362 Hartree
95	RY*(7)F7	1030	0.000009456	2.570398975 Hartree
96	RY*(8)F7	1031	0.000009369	2.728905900 Hartree
97	RY*(9)F7	1032	0.000013301	2.099831528 Hartree
98	RY*(10)F7	1033	0.000007654	2.420330736 Hartree
99	BD*(1)C1-C2		0.115067315	0.567360063 Hartree
100	BD*(1)C1-F5		0.073739021	0.480738220 Hartree
101	BD*(1)C1-F6		0.073594685	0.493390241 Hartree
102	BD*(1)C1-F7		0.073494737	0.484152120 Hartree
103	BD*(1)C2-O3		0.043026077	0.866459220 Hartree
104	BD*(1)C2-O4		0.043133745	0.869391087 Hartree
105	BD*(2)C2-O4		0.341001120	0.185637306 Hartree

IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848)