WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	FO(2)
Symmetry	C*V
Basis	6-311+G(2d,p)
UB3LYP Energy	-174.936955425 Hartree
Dipole Moment	0.0128 Debye
Server	batch (331807)
CPU time	1.8 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.0000000	0.00000000000
b	31.8633736	1.06284773848
c	31.8633736	1.06284773848

Atom	Symbol	Charge
1	O	-0.067705
2	F	0.067705

Display Range		- / 108
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	1	-24.79330 Hartree
2	-	1	-19.30154 Hartree
3	-	1	-1.34003 Hartree
4	-	1	-0.97072 Hartree
5	-	1	-0.58557 Hartree
6	-	1	-0.57425 Hartree
7	-	1	-0.54094 Hartree
8	-	1	-0.40693 Hartree
9	-	1	-0.35304 Hartree
10	-	0	-0.05522 Hartree
11	-	0	0.07406 Hartree
12	-	0	0.13664 Hartree
13	-	0	0.14123 Hartree
14	-	0	0.14410 Hartree
15	-	0	0.21880 Hartree
16	-	0	0.24089 Hartree
17	-	0	0.24472 Hartree
18	-	0	0.41369 Hartree
19	-	0	0.92296 Hartree
20	-	0	0.93544 Hartree
21	-	0	0.95767 Hartree
22	-	0	1.18794 Hartree
23	-	0	1.20781 Hartree
24	-	0	1.22703 Hartree
25	-	0	1.25462 Hartree
26	-	0	1.35733 Hartree
27	-	0	1.35898 Hartree
28	-	0	1.37882 Hartree
29	-	0	1.40155 Hartree
30	-	0	1.84588 Hartree
31	-	0	1.96754 Hartree
32	-	0	1.96779 Hartree
33	-	0	1.98592 Hartree
34	-	0	2.40252 Hartree
35	-	0	2.42404 Hartree
36	-	0	2.91194 Hartree
37	-	0	4.75752 Hartree
38	-	0	4.81691 Hartree
39	-	0	5.10542 Hartree
40	-	0	6.17224 Hartree
41	-	0	6.18943 Hartree
42	-	0	6.48653 Hartree
43	-	0	6.54522 Hartree
44	-	0	6.54566 Hartree
45	-	0	6.65465 Hartree
46	-	0	6.71102 Hartree
47	-	0	7.02038 Hartree
48	-	0	8.93743 Hartree
49	-	0	8.93749 Hartree
50	-	0	9.09650 Hartree
51	-	0	9.11309 Hartree
52	-	0	9.54405 Hartree
53	-	0	49.60938 Hartree
54	-	0	66.68608 Hartree
55	-	1	-24.78741 Hartree
56	-	1	-19.27713 Hartree
57	-	1	-1.31961 Hartree
58	-	1	-0.91471 Hartree
59	-	1	-0.56739 Hartree
60	-	1	-0.53211 Hartree
61	-	1	-0.50875 Hartree
62	-	1	-0.33247 Hartree
63	-	0	-0.20010 Hartree
64	-	0	-0.03422 Hartree
65	-	0	0.07781 Hartree
66	-	0	0.14584 Hartree
67	-	0	0.14589 Hartree
68	-	0	0.15078 Hartree
69	-	0	0.21996 Hartree
70	-	0	0.24523 Hartree
71	-	0	0.24627 Hartree
72	-	0	0.41409 Hartree
73	-	0	0.94582 Hartree
74	-	0	0.96764 Hartree
75	-	0	0.98717 Hartree
76	-	0	1.20406 Hartree
77	-	0	1.22996 Hartree
78	-	0	1.23191 Hartree
79	-	0	1.27049 Hartree
80	-	0	1.39805 Hartree
81	-	0	1.40216 Hartree
82	-	0	1.40495 Hartree
83	-	0	1.40557 Hartree
84	-	0	1.85184 Hartree
85	-	0	1.97991 Hartree
86	-	0	1.98050 Hartree
87	-	0	2.00549 Hartree
88	-	0	2.42587 Hartree
89	-	0	2.42670 Hartree
90	-	0	2.92073 Hartree
91	-	0	4.83658 Hartree
92	-	0	4.86279 Hartree
93	-	0	5.12252 Hartree
94	-	0	6.19368 Hartree
95	-	0	6.19757 Hartree
96	-	0	6.49615 Hartree
97	-	0	6.63382 Hartree
98	-	0	6.64586 Hartree
99	-	0	6.72634 Hartree
100	-	0	6.75216 Hartree
101	-	0	7.05606 Hartree
102	-	0	8.95962 Hartree
103	-	0	8.96016 Hartree
104	-	0	9.11402 Hartree
105	-	0	9.11716 Hartree
106	-	0	9.54942 Hartree
107	-	0	49.63403 Hartree
108	-	0	66.69171 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	O	-0.39312
2	F	-0.10688

Atom	Symbol	Charge
1	O	0.47639
2	F	0.02361

Display Range		- / 54
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1s)	0.999998342	-19.301334508 Hartree
2	O1 Val(2s)	0.959223538	-0.962654509 Hartree
3	O1 Ryd(3s)	0.003437734	0.783916240 Hartree
4	O1 Ryd(4s)	0.000130803	0.792684017 Hartree
5	O1 Ryd(5s)	0.000000046	49.378015489 Hartree
6	O1 Val(2p)	0.998539706	-0.399949210 Hartree
7	O1 Ryd(3p)	0.000705958	0.582007295 Hartree
8	O1 Ryd(5p)	0.000001471	0.629113816 Hartree
9	O1 Ryd(4p)	0.000002317	4.745032214 Hartree
10	O1 Val(2p)	0.998702742	-0.468234592 Hartree
11	O1 Ryd(3p)	0.000283831	0.549561151 Hartree
12	O1 Ryd(4p)	0.000055732	0.622180297 Hartree
13	O1 Ryd(5p)	0.000002766	4.683925622 Hartree
14	O1 Val(2p)	0.426540235	-0.316751950 Hartree
15	O1 Ryd(3p)	0.002229153	0.800022049 Hartree
16	O1 Ryd(4p)	0.000010121	0.656896056 Hartree
17	O1 Ryd(5p)	0.000005873	5.168193877 Hartree
18	O1 Ryd(3d)	0.000000000	1.595658304 Hartree
19	O1 Ryd(4d)	0.000000000	6.346535398 Hartree
20	O1 Ryd(3d)	0.000666121	1.840803709 Hartree
21	O1 Ryd(4d)	0.000000462	6.540754423 Hartree
22	O1 Ryd(3d)	0.000699873	1.798480140 Hartree
23	O1 Ryd(4d)	0.000000620	6.488997695 Hartree
24	O1 Ryd(3d)	0.000228514	1.595674679 Hartree
25	O1 Ryd(4d)	0.000002976	6.346288372 Hartree
26	O1 Ryd(3d)	0.001653201	2.169448870 Hartree
27	O1 Ryd(4d)	0.000002024	6.824236828 Hartree
28	F2 Cor(1s)	0.999998785	-24.793101271 Hartree
29	F2 Val(2s)	0.958315522	-1.176981665 Hartree
30	F2 Ryd(3s)	0.003081797	0.451522105 Hartree
31	F2 Ryd(4s)	0.000055409	2.621510866 Hartree
32	F2 Ryd(5s)	0.000000010	65.879468381 Hartree
33	F2 Val(2p)	0.998935841	-0.490199094 Hartree
34	F2 Ryd(3p)	0.000470842	0.381720996 Hartree
35	F2 Ryd(4p)	0.000023310	1.161276534 Hartree
36	F2 Ryd(5p)	0.000000004	6.121170326 Hartree
37	F2 Val(2p)	0.999077348	-0.509413405 Hartree
38	F2 Ryd(3p)	0.000558175	0.373403468 Hartree
39	F2 Ryd(4p)	0.000009451	1.151805572 Hartree
40	F2 Ryd(5p)	0.000000017	6.104612496 Hartree
41	F2 Val(2p)	0.642308827	-0.451332151 Hartree
42	F2 Ryd(3p)	0.000982589	0.799612378 Hartree
43	F2 Ryd(4p)	0.000018083	1.182368591 Hartree
44	F2 Ryd(5p)	0.000007791	6.089042119 Hartree
45	F2 Ryd(3d)	0.000000000	1.975881001 Hartree
46	F2 Ryd(4d)	0.000000000	8.889948828 Hartree
47	F2 Ryd(3d)	0.000653888	2.153240652 Hartree
48	F2 Ryd(4d)	0.000000079	9.070604951 Hartree
49	F2 Ryd(3d)	0.000609226	2.139677397 Hartree
50	F2 Ryd(4d)	0.000000218	9.054360850 Hartree
51	F2 Ryd(3d)	0.000010262	1.975899297 Hartree
52	F2 Ryd(4d)	0.000000403	8.889980730 Hartree
53	F2 Ryd(3d)	0.001756792	2.403338705 Hartree
54	F2 Ryd(4d)	0.000001168	9.378442429 Hartree

Display Range		- / 108
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)O1 s(100.00%)	0.999998342	-19.301334508 Hartree
2	CR(1)F2 s(100.00%)	0.999998785	-24.793101271 Hartree
3	LP(1)O1 s(93.38%)p0.07(6.59%)d0.00(0.03%)	0.999839354	-0.933672952 Hartree
4	LP(2)O1 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.999256038	-0.400792098 Hartree
5	LP(3)O1 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.999168503	-0.468882220 Hartree
6	LP(1)F2 s(89.55%)p0.12(10.45%)d0.00(0.00%)	0.999728429	-1.109044619 Hartree
7	LP(2)F2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.999422937	-0.510009049 Hartree
8	LP(3)F2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.999340003	-0.490823427 Hartree
9	BD(1)O1(F2) 1s(7.36%)p12.54(92.24%)d0.05(0.40%)	0.393351838	-0.329768000 Hartree
10	BD(1)F2(O1) 2s(10.90%)p8.15(88.82%)d0.03(0.28%)	0.606648229	-0.513780501 Hartree
11	RY(1)O1 s(0.00%)p1.00(47.74%)d1.09(52.26%)	0.000659997	1.186349727 Hartree
12	RY(2)O1 s(0.00%)p1.00(35.49%)d1.82(64.51%)	0.000577063	1.316671260 Hartree
13	RY(3)O1 s(78.81%)p0.25(19.94%)d0.02(1.25%)	0.000271919	0.567737517 Hartree
14	RY(4)O1 s(0.00%)p1.00(52.27%)d0.91(47.73%)	0.000000000	1.278498866 Hartree
15	RY(5)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.585723250 Hartree
16	RY(6)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	4.721059781 Hartree
17	RY(7)O1 s(0.00%)p1.00(64.51%)d0.55(35.49%)	0.000000000	1.140872929 Hartree
18	RY(8)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.496227381 Hartree
19	RY(9)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	4.665702962 Hartree
20	RY(10)O1 s(18.32%)p2.12(38.83%)d2.34(42.85%)	0.000000098	2.843859535 Hartree
21	RY(11)O1 s(17.08%)p3.58(61.16%)d1.27(21.76%)	0.000001010	4.344374900 Hartree
22	RY(12)O1 s(12.03%)p6.93(83.35%)d0.38(4.63%)	0.000000000	0.926895449 Hartree
23	RY(13)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.595658304 Hartree
24	RY(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.346535398 Hartree
25	RY(15)O1 s(62.64%)p0.57(35.83%)d0.02(1.53%)	0.000000000	1.013179984 Hartree
26	RY(16)O1 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000000	6.566922720 Hartree
27	RY(17)O1 s(97.84%)p0.02(1.96%)d0.00(0.19%)	0.000000000	48.413566767 Hartree
28	RY(18)O1 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000000000	6.524318001 Hartree
29	RY(19)O1 s(0.20%)p35.31(7.05%)d99.99(92.75%)	0.000000000	1.854020516 Hartree
30	RY(20)O1 s(0.43%)p41.47(17.82%)d99.99(81.75%)	0.000000000	5.674295329 Hartree
31	RY(21)O1 s(7.20%)p3.05(21.98%)d9.83(70.82%)	0.000000000	2.779970411 Hartree
32	RY(22)O1 s(4.72%)p2.81(13.25%)d17.40(82.04%)	0.000000000	6.081510561 Hartree
33	RY(1)F2 s(0.00%)p1.00(63.62%)d0.57(36.38%)	0.000831497	1.004845480 Hartree
34	RY(2)F2 s(0.00%)p1.00(51.09%)d0.96(48.91%)	0.000743962	1.288826918 Hartree
35	RY(3)F2 s(45.56%)p0.61(27.59%)d0.59(26.84%)	0.000160997	1.307228159 Hartree
36	RY(4)F2 s(0.00%)p1.00(50.43%)d0.98(49.57%)	0.000000000	1.338473140 Hartree
37	RY(5)F2 s(0.00%)p1.00(98.50%)d0.02(1.50%)	0.000000000	1.076050176 Hartree
38	RY(6)F2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	6.121533041 Hartree
39	RY(7)F2 s(68.57%)p0.25(17.07%)d0.21(14.36%)	0.000000000	1.533232100 Hartree
40	RY(8)F2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.071810062 Hartree
41	RY(9)F2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	6.103711383 Hartree
42	RY(10)F2 s(41.77%)p1.29(53.88%)d0.10(4.35%)	0.000000000	1.143937431 Hartree
43	RY(11)F2 s(21.37%)p2.95(63.12%)d0.73(15.52%)	0.000000853	2.884872919 Hartree
44	RY(12)F2 s(4.55%)p13.56(61.77%)d7.39(33.67%)	0.000000000	2.224811662 Hartree
45	RY(13)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.975881001 Hartree
46	RY(14)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	8.889948828 Hartree
47	RY(15)F2 s(99.13%)p0.01(0.75%)d0.00(0.12%)	0.000000000	65.427253088 Hartree
48	RY(16)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	9.063754517 Hartree
49	RY(17)F2 s(0.00%)p1.00(36.40%)d1.75(63.60%)	0.000000000	1.600661634 Hartree
50	RY(18)F2 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000000	9.043426868 Hartree
51	RY(19)F2 s(0.04%)p5.10(0.19%)d99.99(99.77%)	0.000000000	1.979264724 Hartree
52	RY(20)F2 s(0.06%)p34.91(2.24%)d99.99(97.70%)	0.000000000	8.771499668 Hartree
53	RY(21)F2 s(15.54%)p2.99(46.42%)d2.45(38.04%)	0.000000147	7.210564969 Hartree
54	RY(22)F2 s(2.95%)p9.41(27.71%)d23.55(69.35%)	0.000000000	7.183032187 Hartree
55	CR(1)O1 s(100.00%)	0.999998425	-19.276828942 Hartree
56	CR(1)F2 s(100.00%)	0.999998801	-24.787186793 Hartree
57	LP(1)O1 s(93.38%)p0.07(6.59%)d0.00(0.03%)	0.999751112	-0.861284880 Hartree
58	LP(2)O1 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.999290165	-0.376327890 Hartree
59	LP(3)O1 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.999697964	-1.086318375 Hartree
60	LP(1)F2 s(89.55%)p0.12(10.45%)d0.00(0.00%)	0.999274970	-0.485785450 Hartree
61	LP(2)F2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.152441666	-0.236727236 Hartree
62	LP(3)F2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.847558334	-0.459823737 Hartree
63	BD(1)O1(F2) 1s(7.36%)p12.54(92.24%)d0.05(0.40%)	0.371100778	-0.294774642 Hartree
64	BD(1)F2(O1) 2s(10.90%)p8.15(88.82%)d0.03(0.28%)	0.628899241	-0.523839050 Hartree
65	RY(1)O1 s(0.00%)p1.00(47.74%)d1.09(52.26%)	0.000725030	1.135607952 Hartree
66	RY(2)O1 s(0.00%)p1.00(35.49%)d1.82(64.51%)	0.000302263	0.548569698 Hartree
67	RY(3)O1 s(78.81%)p0.25(19.94%)d0.02(1.25%)	0.000001253	4.387956314 Hartree
68	RY(4)O1 s(0.00%)p1.00(52.27%)d0.91(47.73%)	0.000000000	46.961592456 Hartree
69	RY(5)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	3.031781612 Hartree
70	RY(6)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.630086719 Hartree
71	RY(7)O1 s(0.00%)p1.00(64.51%)d0.55(35.49%)	0.000000000	4.751952793 Hartree
72	RY(8)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.613111682 Hartree
73	RY(9)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.631536611 Hartree
74	RY(10)O1 s(18.32%)p2.12(38.83%)d2.34(42.85%)	0.000000000	4.793327547 Hartree
75	RY(11)O1 s(17.08%)p3.58(61.16%)d1.27(21.76%)	0.000000000	5.987274925 Hartree
76	RY(12)O1 s(12.03%)p6.93(83.35%)d0.38(4.63%)	0.000000166	2.344420221 Hartree
77	RY(13)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.651199850 Hartree
78	RY(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.423397775 Hartree
79	RY(15)O1 s(62.64%)p0.57(35.83%)d0.02(1.53%)	0.000000000	1.292185940 Hartree
80	RY(16)O1 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000000	6.582820110 Hartree
81	RY(17)O1 s(97.84%)p0.02(1.96%)d0.00(0.19%)	0.000000000	1.854426410 Hartree
82	RY(18)O1 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000000000	6.574910696 Hartree
83	RY(19)O1 s(0.20%)p35.31(7.05%)d99.99(92.75%)	0.000000000	1.817044144 Hartree
84	RY(20)O1 s(0.43%)p41.47(17.82%)d99.99(81.75%)	0.000000000	6.095363731 Hartree
85	RY(21)O1 s(7.20%)p3.05(21.98%)d9.83(70.82%)	0.000000000	1.995959887 Hartree
86	RY(22)O1 s(4.72%)p2.81(13.25%)d17.40(82.04%)	0.000000000	1.626518233 Hartree
87	RY(1)F2 s(0.00%)p1.00(63.62%)d0.57(36.38%)	0.000709835	1.437932099 Hartree
88	RY(2)F2 s(0.00%)p1.00(51.09%)d0.96(48.91%)	0.000249159	1.140170372 Hartree
89	RY(3)F2 s(45.56%)p0.61(27.59%)d0.59(26.84%)	0.000000000	65.664775392 Hartree
90	RY(4)F2 s(0.00%)p1.00(50.43%)d0.98(49.57%)	0.000000000	1.423162520 Hartree
91	RY(5)F2 s(0.00%)p1.00(98.50%)d0.02(1.50%)	0.000000000	0.841297931 Hartree
92	RY(6)F2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	6.126642742 Hartree
93	RY(7)F2 s(68.57%)p0.25(17.07%)d0.21(14.36%)	0.000000000	0.384048054 Hartree
94	RY(8)F2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.162477020 Hartree
95	RY(9)F2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	6.127531064 Hartree
96	RY(10)F2 s(41.77%)p1.29(53.88%)d0.10(4.35%)	0.000000000	2.363987351 Hartree
97	RY(11)F2 s(21.37%)p2.95(63.12%)d0.73(15.52%)	0.000000768	3.619467431 Hartree
98	RY(12)F2 s(4.55%)p13.56(61.77%)d7.39(33.67%)	0.000000000	4.437074251 Hartree
99	RY(13)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.985958095 Hartree
100	RY(14)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	8.910846827 Hartree
101	RY(15)F2 s(99.13%)p0.01(0.75%)d0.00(0.12%)	0.000000070	4.795123131 Hartree
102	RY(16)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	9.066832545 Hartree
103	RY(17)F2 s(0.00%)p1.00(36.40%)d1.75(63.60%)	0.000000000	2.149663833 Hartree
104	RY(18)F2 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000000	9.073923634 Hartree
105	RY(19)F2 s(0.04%)p5.10(0.19%)d99.99(99.77%)	0.000000000	1.990405895 Hartree
106	RY(20)F2 s(0.06%)p34.91(2.24%)d99.99(97.70%)	0.000000000	8.816657888 Hartree
107	RY(21)F2 s(15.54%)p2.99(46.42%)d2.45(38.04%)	0.000000000	2.078835356 Hartree
108	RY(22)F2 s(2.95%)p9.41(27.71%)d23.55(69.35%)	0.000000000	4.821479522 Hartree

Display Range		- / 108
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)O1	1	0.999998342	-19.301334508 Hartree
2	CR(1)F2	2	0.999998785	-24.793101271 Hartree
3	LP(1)O1	3	0.999839354	-0.933672952 Hartree
4	LP(2)O1	4	0.999256038	-0.400792098 Hartree
5	LP(3)O1	5	0.999168503	-0.468882220 Hartree
6	LP(1)F2	6	0.999728429	-1.109044619 Hartree
7	LP(2)F2	7	0.999422937	-0.510009049 Hartree
8	LP(3)F2	8	0.999340003	-0.490823427 Hartree
9	BD(1)O1-F2	9, 10	1.000000000	-0.853119030 Hartree
10	BD*(1)O1-F2		0.000000067	0.009570529 Hartree
11	RY(1)O1	11	0.000659997	1.186349727 Hartree
12	RY(2)O1	12	0.000577063	1.316671260 Hartree
13	RY(3)O1	13	0.000271919	0.567737517 Hartree
14	RY(4)O1	14	0.000000000	1.278498866 Hartree
15	RY(5)O1	15	0.000000000	0.585723250 Hartree
16	RY(6)O1	16	0.000000000	4.721059781 Hartree
17	RY(7)O1	17	0.000000000	1.140872929 Hartree
18	RY(8)O1	18	0.000000000	0.496227381 Hartree
19	RY(9)O1	19	0.000000000	4.665702962 Hartree
20	RY(10)O1	20	0.000000098	2.843859535 Hartree
21	RY(11)O1	21	0.000001010	4.344374900 Hartree
22	RY(12)O1	22	0.000000000	0.926895449 Hartree
23	RY(13)O1	23	0.000000000	1.595658304 Hartree
24	RY(14)O1	24	0.000000000	6.346535398 Hartree
25	RY(15)O1	25	0.000000000	1.013179984 Hartree
26	RY(16)O1	26	0.000000000	6.566922720 Hartree
27	RY(17)O1	27	0.000000000	48.413566767 Hartree
28	RY(18)O1	28	0.000000000	6.524318001 Hartree
29	RY(19)O1	29	0.000000000	1.854020516 Hartree
30	RY(20)O1	30	0.000000000	5.674295329 Hartree
31	RY(21)O1	31	0.000000000	2.779970411 Hartree
32	RY(22)O1	32	0.000000000	6.081510561 Hartree
33	RY(1)F2	33	0.000831497	1.004845480 Hartree
34	RY(2)F2	34	0.000743962	1.288826918 Hartree
35	RY(3)F2	35	0.000160997	1.307228159 Hartree
36	RY(4)F2	36	0.000000000	1.338473140 Hartree
37	RY(5)F2	37	0.000000000	1.076050176 Hartree
38	RY(6)F2	38	0.000000000	6.121533041 Hartree
39	RY(7)F2	39	0.000000000	1.533232100 Hartree
40	RY(8)F2	40	0.000000000	1.071810062 Hartree
41	RY(9)F2	41	0.000000000	6.103711383 Hartree
42	RY(10)F2	42	0.000000000	1.143937431 Hartree
43	RY(11)F2	43	0.000000853	2.884872919 Hartree
44	RY(12)F2	44	0.000000000	2.224811662 Hartree
45	RY(13)F2	45	0.000000000	1.975881001 Hartree
46	RY(14)F2	46	0.000000000	8.889948828 Hartree
47	RY(15)F2	47	0.000000000	65.427253088 Hartree
48	RY(16)F2	48	0.000000000	9.063754517 Hartree
49	RY(17)F2	49	0.000000000	1.600661634 Hartree
50	RY(18)F2	50	0.000000000	9.043426868 Hartree
51	RY(19)F2	51	0.000000000	1.979264724 Hartree
52	RY(20)F2	52	0.000000000	8.771499668 Hartree
53	RY(21)F2	53	0.000000147	7.210564969 Hartree
54	RY(22)F2	54	0.000000000	7.183032187 Hartree
55	CR(1)O1	55	0.999998425	-19.276828942 Hartree
56	CR(1)F2	56	0.999998801	-24.787186793 Hartree
57	LP(1)O1	57	0.999751112	-0.861284880 Hartree
58	LP(2)O1	58	0.999290165	-0.376327890 Hartree
59	LP(3)O1	59	0.999697964	-1.086318375 Hartree
60	LP(1)F2	60	0.999274970	-0.485785450 Hartree
61	LP(2)F2	61	1.000000000	-0.508749628 Hartree
62	LP(3)F2	62	1.000000000	-0.853572920 Hartree
63	BD(1)O1-F2	63, 64	0.000000000	-0.187801345 Hartree
64	BD*(1)O1-F2		0.000000020	0.034959229 Hartree
65	RY(1)O1	65	0.000725030	1.135607952 Hartree
66	RY(2)O1	66	0.000302263	0.548569698 Hartree
67	RY(3)O1	67	0.000001253	4.387956314 Hartree
68	RY(4)O1	68	0.000000000	46.961592456 Hartree
69	RY(5)O1	69	0.000000000	3.031781612 Hartree
70	RY(6)O1	70	0.000000000	0.630086719 Hartree
71	RY(7)O1	71	0.000000000	4.751952793 Hartree
72	RY(8)O1	72	0.000000000	0.613111682 Hartree
73	RY(9)O1	73	0.000000000	0.631536611 Hartree
74	RY(10)O1	74	0.000000000	4.793327547 Hartree
75	RY(11)O1	75	0.000000000	5.987274925 Hartree
76	RY(12)O1	76	0.000000166	2.344420221 Hartree
77	RY(13)O1	77	0.000000000	1.651199850 Hartree
78	RY(14)O1	78	0.000000000	6.423397775 Hartree
79	RY(15)O1	79	0.000000000	1.292185940 Hartree
80	RY(16)O1	80	0.000000000	6.582820110 Hartree
81	RY(17)O1	81	0.000000000	1.854426410 Hartree
82	RY(18)O1	82	0.000000000	6.574910696 Hartree
83	RY(19)O1	83	0.000000000	1.817044144 Hartree
84	RY(20)O1	84	0.000000000	6.095363731 Hartree
85	RY(21)O1	85	0.000000000	1.995959887 Hartree
86	RY(22)O1	86	0.000000000	1.626518233 Hartree
87	RY(1)F2	87	0.000709835	1.437932099 Hartree
88	RY(2)F2	88	0.000249159	1.140170372 Hartree
89	RY(3)F2	89	0.000000000	65.664775392 Hartree
90	RY(4)F2	90	0.000000000	1.423162520 Hartree
91	RY(5)F2	91	0.000000000	0.841297931 Hartree
92	RY(6)F2	92	0.000000000	6.126642742 Hartree
93	RY(7)F2	93	0.000000000	0.384048054 Hartree
94	RY(8)F2	94	0.000000000	1.162477020 Hartree
95	RY(9)F2	95	0.000000000	6.127531064 Hartree
96	RY(10)F2	96	0.000000000	2.363987351 Hartree
97	RY(11)F2	97	0.000000768	3.619467431 Hartree
98	RY(12)F2	98	0.000000000	4.437074251 Hartree
99	RY(13)F2	99	0.000000000	1.985958095 Hartree
100	RY(14)F2	100	0.000000000	8.910846827 Hartree
101	RY(15)F2	101	0.000000070	4.795123131 Hartree
102	RY(16)F2	102	0.000000000	9.066832545 Hartree
103	RY(17)F2	103	0.000000000	2.149663833 Hartree
104	RY(18)F2	104	0.000000000	9.073923634 Hartree
105	RY(19)F2	105	0.000000000	1.990405895 Hartree
106	RY(20)F2	106	0.000000000	8.816657888 Hartree
107	RY(21)F2	107	0.000000000	2.078835356 Hartree
108	RY(22)F2	108	0.000000000	4.821479522 Hartree

A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS.