WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	H3O4P
Symmetry	C3
Basis	6-31G(d)
RB3LYP Energy	-644.131506098 Hartree
Dipole Moment	0.0171 Debye
Server	batch (114427)
CPU time	71.2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.4361655	0.14797455312
b	4.3840590	0.14623646736
c	4.3840590	0.14623646736

Atom	Symbol	Charge
1	P	1.082924
2	O	-0.620901
3	H	0.443752
4	O	-0.620901
5	H	0.443752
6	O	-0.620901
7	H	0.443752
8	O	-0.551476

Display Range		- / 85
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-77.25387 Hartree
2	-	2	-19.19617 Hartree
3	-	2	-19.19616 Hartree
4	-	2	-19.19616 Hartree
5	-	2	-19.11958 Hartree
6	-	2	-6.69915 Hartree
7	-	2	-4.86295 Hartree
8	-	2	-4.86295 Hartree
9	-	2	-4.86120 Hartree
10	-	2	-1.10772 Hartree
11	-	2	-1.04533 Hartree
12	-	2	-1.04533 Hartree
13	-	2	-0.96874 Hartree
14	-	2	-0.66338 Hartree
15	-	2	-0.55850 Hartree
16	-	2	-0.55850 Hartree
17	-	2	-0.47860 Hartree
18	-	2	-0.43688 Hartree
19	-	2	-0.43688 Hartree
20	-	2	-0.37857 Hartree
21	-	2	-0.37857 Hartree
22	-	2	-0.37604 Hartree
23	-	2	-0.34596 Hartree
24	-	2	-0.30165 Hartree
25	-	2	-0.30165 Hartree
26	-	0	0.02051 Hartree
27	-	0	0.06978 Hartree
28	-	0	0.06979 Hartree
29	-	0	0.12361 Hartree
30	-	0	0.15030 Hartree
31	-	0	0.15030 Hartree
32	-	0	0.19288 Hartree
33	-	0	0.29476 Hartree
34	-	0	0.34127 Hartree
35	-	0	0.34131 Hartree
36	-	0	0.39273 Hartree
37	-	0	0.57587 Hartree
38	-	0	0.57588 Hartree
39	-	0	0.75893 Hartree
40	-	0	0.76866 Hartree
41	-	0	0.76866 Hartree
42	-	0	0.83072 Hartree
43	-	0	0.88216 Hartree
44	-	0	0.88216 Hartree
45	-	0	0.94150 Hartree
46	-	0	0.94150 Hartree
47	-	0	0.94467 Hartree
48	-	0	0.98940 Hartree
49	-	0	0.98940 Hartree
50	-	0	1.00398 Hartree
51	-	0	1.06711 Hartree
52	-	0	1.06712 Hartree
53	-	0	1.16188 Hartree
54	-	0	1.17129 Hartree
55	-	0	1.17132 Hartree
56	-	0	1.26280 Hartree
57	-	0	1.35443 Hartree
58	-	0	1.35444 Hartree
59	-	0	1.39938 Hartree
60	-	0	1.54023 Hartree
61	-	0	1.69495 Hartree
62	-	0	1.69496 Hartree
63	-	0	1.69608 Hartree
64	-	0	1.71903 Hartree
65	-	0	1.74594 Hartree
66	-	0	1.74595 Hartree
67	-	0	1.81045 Hartree
68	-	0	1.81046 Hartree
69	-	0	2.01492 Hartree
70	-	0	2.02045 Hartree
71	-	0	2.02045 Hartree
72	-	0	2.16947 Hartree
73	-	0	2.16947 Hartree
74	-	0	2.34037 Hartree
75	-	0	2.37661 Hartree
76	-	0	2.37662 Hartree
77	-	0	2.46974 Hartree
78	-	0	2.66125 Hartree
79	-	0	2.66126 Hartree
80	-	0	2.82607 Hartree
81	-	0	3.47090 Hartree
82	-	0	3.65015 Hartree
83	-	0	3.65018 Hartree
84	-	0	3.81105 Hartree
85	-	0	3.83422 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	P	2.52859
2	O	-1.00807
3	H	0.52312
4	O	-1.00763
5	H	0.52277
6	O	-1.00815
7	H	0.52336
8	O	-1.07400

Display Range		- / 85
Orbital	Description	Occupancy	Energy	Actions
1	P1 Cor(1s)	1.999999943	-74.127576535 Hartree
2	P1 Cor(2s)	1.999983701	-9.825204245 Hartree
3	P1 Val(3s)	0.765205524	-0.227223839 Hartree
4	P1 Ryd(4s)	0.000717844	0.632874476 Hartree
5	P1 Ryd(5s)	0.000301417	3.018227858 Hartree
6	P1 Cor(2p)	1.999979693	-4.862888994 Hartree
7	P1 Val(3p)	0.546271882	-0.017925861 Hartree
8	P1 Ryd(4p)	0.007664008	0.362847429 Hartree
9	P1 Cor(2p)	1.999979691	-4.862888298 Hartree
10	P1 Val(3p)	0.545961895	-0.017790462 Hartree
11	P1 Ryd(4p)	0.007656199	0.362828364 Hartree
12	P1 Cor(2p)	1.999971562	-4.861223498 Hartree
13	P1 Val(3p)	0.473150699	0.071670774 Hartree
14	P1 Ryd(4p)	0.013756580	0.414053123 Hartree
15	P1 Ryd(3d)	0.018413255	0.889293499 Hartree
16	P1 Ryd(3d)	0.028015594	0.954071690 Hartree
17	P1 Ryd(3d)	0.028079363	0.954689889 Hartree
18	P1 Ryd(3d)	0.018411269	0.889149641 Hartree
19	P1 Ryd(3d)	0.017886473	1.084602264 Hartree
20	O2 Cor(1s)	1.999998419	-19.196136716 Hartree
21	O2 Val(2s)	1.764599696	-0.835249870 Hartree
22	O2 Ryd(3s)	0.001800146	1.515428191 Hartree
23	O2 Ryd(4s)	0.000016933	3.650463083 Hartree
24	O2 Val(2p)	1.830911607	-0.349465354 Hartree
25	O2 Ryd(3p)	0.001182108	1.028123733 Hartree
26	O2 Val(2p)	1.585805698	-0.362094229 Hartree
27	O2 Ryd(3p)	0.001629733	1.105133885 Hartree
28	O2 Val(2p)	1.809331837	-0.358547343 Hartree
29	O2 Ryd(3p)	0.000503499	1.020685024 Hartree
30	O2 Ryd(3d)	0.001627540	1.976166245 Hartree
31	O2 Ryd(3d)	0.003401182	1.908849941 Hartree
32	O2 Ryd(3d)	0.003228679	2.171025315 Hartree
33	O2 Ryd(3d)	0.001472722	2.015983861 Hartree
34	O2 Ryd(3d)	0.002555237	1.800639654 Hartree
35	H3 Val(1s)	0.476318614	0.127821749 Hartree
36	H3 Ryd(2s)	0.000561515	0.643227085 Hartree
37	O4 Cor(1s)	1.999998420	-19.196137625 Hartree
38	O4 Val(2s)	1.764597500	-0.835256797 Hartree
39	O4 Ryd(3s)	0.001827131	1.512960983 Hartree
40	O4 Ryd(4s)	0.000017445	3.650271683 Hartree
41	O4 Val(2p)	1.747145202	-0.362489616 Hartree
42	O4 Ryd(3p)	0.001204474	1.026042611 Hartree
43	O4 Val(2p)	1.669067279	-0.348716792 Hartree
44	O4 Ryd(3p)	0.001555542	1.113958773 Hartree
45	O4 Val(2p)	1.809346034	-0.358559694 Hartree
46	O4 Ryd(3p)	0.000493068	1.021388035 Hartree
47	O4 Ryd(3d)	0.001568723	2.034183948 Hartree
48	O4 Ryd(3d)	0.003092292	1.991079169 Hartree
49	O4 Ryd(3d)	0.003574490	2.088945432 Hartree
50	O4 Ryd(3d)	0.001578661	1.955417280 Hartree
51	O4 Ryd(3d)	0.002561480	1.800463295 Hartree
52	H5 Val(1s)	0.476679656	0.128154452 Hartree
53	H5 Ryd(2s)	0.000547462	0.641953262 Hartree
54	O6 Cor(1s)	1.999998419	-19.196137136 Hartree
55	O6 Val(2s)	1.764593939	-0.835248624 Hartree
56	O6 Ryd(3s)	0.001803720	1.515372130 Hartree
57	O6 Ryd(4s)	0.000016964	3.650468255 Hartree
58	O6 Val(2p)	1.546895707	-0.355384909 Hartree
59	O6 Ryd(3p)	0.001879570	1.148478340 Hartree
60	O6 Val(2p)	1.869917795	-0.356371796 Hartree
61	O6 Ryd(3p)	0.000998517	0.981167210 Hartree
62	O6 Val(2p)	1.809293352	-0.358540758 Hartree
63	O6 Ryd(3p)	0.000525788	1.019464888 Hartree
64	O6 Ryd(3d)	0.001453946	1.976514551 Hartree
65	O6 Ryd(3d)	0.003408985	2.222281773 Hartree
66	O6 Ryd(3d)	0.003157379	1.858723508 Hartree
67	O6 Ryd(3d)	0.001647568	2.014419832 Hartree
68	O6 Ryd(3d)	0.002561964	1.800492899 Hartree
69	H7 Val(1s)	0.476072563	0.127137472 Hartree
70	H7 Ryd(2s)	0.000570499	0.644549171 Hartree
71	O8 Cor(1s)	1.999998793	-19.119370727 Hartree
72	O8 Val(2s)	1.833795166	-0.771050764 Hartree
73	O8 Ryd(3s)	0.001152442	1.858495985 Hartree
74	O8 Ryd(4s)	0.000001776	3.681441102 Hartree
75	O8 Val(2p)	1.787489949	-0.264875908 Hartree
76	O8 Ryd(3p)	0.000468605	1.078624777 Hartree
77	O8 Val(2p)	1.787492227	-0.264874971 Hartree
78	O8 Ryd(3p)	0.000476448	1.078965936 Hartree
79	O8 Val(2p)	1.642431860	-0.308019891 Hartree
80	O8 Ryd(3p)	0.000213698	1.037676566 Hartree
81	O8 Ryd(3d)	0.000042457	1.824710106 Hartree
82	O8 Ryd(3d)	0.005169060	1.994567928 Hartree
83	O8 Ryd(3d)	0.005167703	1.994641221 Hartree
84	O8 Ryd(3d)	0.000042285	1.824708594 Hartree
85	O8 Ryd(3d)	0.010054238	2.300904104 Hartree

Display Range		- / 85
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)P1 s(100.00%)	1.999999943	-74.127576535 Hartree
2	CR(2)P1 s(100.00%)	1.999983701	-9.825204245 Hartree
3	CR(3)P1 s(0.00%)p1.00(100.00%)	1.999979693	-4.862888994 Hartree
4	CR(4)P1 s(0.00%)p1.00(100.00%)	1.999979691	-4.862888298 Hartree
5	CR(5)P1 s(0.00%)p1.00(100.00%)	1.999971562	-4.861223498 Hartree
6	CR(1)O2 s(100.00%)	1.999998419	-19.196136716 Hartree
7	CR(1)O4 s(100.00%)	1.999998420	-19.196137625 Hartree
8	CR(1)O6 s(100.00%)	1.999998419	-19.196137136 Hartree
9	CR(1)O8 s(100.00%)	1.999998793	-19.119370727 Hartree
10	LP(1)O2 s(49.11%)p1.03(50.78%)d0.00(0.11%)	1.967823051	-0.566303076 Hartree
11	LP(2)O2 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.923809304	-0.350321852 Hartree
12	LP(1)O4 s(49.10%)p1.03(50.79%)d0.00(0.10%)	1.967802734	-0.566215187 Hartree
13	LP(2)O4 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.923846117	-0.350333299 Hartree
14	LP(1)O6 s(49.11%)p1.03(50.78%)d0.00(0.10%)	1.967803286	-0.566282028 Hartree
15	LP(2)O6 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.923821555	-0.350320174 Hartree
16	LP(1)O8 s(69.42%)p0.44(30.55%)d0.00(0.04%)	1.979040009	-0.599159600 Hartree
17	BD(1)P1(O2) 1s(23.02%)p2.21(50.91%)d1.13(26.08%)	0.421960064	0.309634060 Hartree
18	BD(1)O2(P1) 2s(27.73%)p2.60(72.06%)d0.01(0.22%)	1.597966151	-0.532680193 Hartree
19	BD(1)P1(O4) 1s(23.04%)p2.21(50.94%)d1.13(26.01%)	0.421897496	0.309161726 Hartree
20	BD(1)O4(P1) 4s(27.74%)p2.60(72.04%)d0.01(0.22%)	1.597856444	-0.532741992 Hartree
21	BD(1)P1(O6) 1s(23.02%)p2.21(50.90%)d1.13(26.08%)	0.422068127	0.309752359 Hartree
22	BD(1)O6(P1) 6s(27.72%)p2.60(72.06%)d0.01(0.21%)	1.597782542	-0.532533372 Hartree
23	BD(1)P1(O8) 1s(30.95%)p2.18(67.51%)d0.05(1.54%)	0.576901647	0.071511010 Hartree
24	BD(1)O8(P1) 8s(30.56%)p2.25(68.85%)d0.02(0.59%)	1.507953447	-0.484657916 Hartree
25	BD(2)P1(O8) 1s(0.00%)p1.00(55.21%)d0.81(44.79%)	0.277430179	0.379367640 Hartree
26	BD(2)O8(P1) 8s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.792674818	-0.267085182 Hartree
27	BD(3)P1(O8) 1s(0.00%)p1.00(55.20%)d0.81(44.80%)	0.277565075	0.378860921 Hartree
28	BD(3)O8(P1) 8s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.792668163	-0.267084586 Hartree
29	BD(1)O2(H3) 2s(23.09%)p3.32(76.68%)d0.01(0.23%)	1.514963902	-0.459616119 Hartree
30	BD(1)H3(O2) 3s(100.00%)	0.476318229	0.128437690 Hartree
31	BD(1)O4(H5) 4s(23.10%)p3.32(76.67%)d0.01(0.24%)	1.514638461	-0.459289710 Hartree
32	BD(1)H5(O4) 5s(100.00%)	0.476679297	0.128748014 Hartree
33	BD(1)O6(H7) 6s(23.10%)p3.32(76.67%)d0.01(0.23%)	1.515203680	-0.459995701 Hartree
34	BD(1)H7(O6) 7s(100.00%)	0.476072202	0.127733395 Hartree
35	RY(1)P1 s(1.51%)p26.99(40.62%)d38.45(57.87%)	0.030944434	0.823745944 Hartree
36	RY(2)P1 s(0.00%)p1.00(5.07%)d18.71(94.93%)	0.018347047	0.802321233 Hartree
37	RY(3)P1 s(0.00%)p1.00(5.03%)d18.87(94.97%)	0.018306666	0.801615454 Hartree
38	RY(4)P1 s(3.32%)p17.24(57.29%)d11.85(39.38%)	0.004880072	0.627760171 Hartree
39	RY(5)P1 s(0.02%)p99.99(78.55%)d99.99(21.43%)	0.000385886	0.481026045 Hartree
40	RY(6)P1 s(0.12%)p99.99(78.48%)d99.99(21.40%)	0.000369959	0.480843146 Hartree
41	RY(7)P1 s(99.20%)p0.00(0.29%)d0.01(0.50%)	0.000316265	1.255218333 Hartree
42	RY(8)P1 s(95.81%)p0.04(3.98%)d0.00(0.21%)	0.000119088	2.340550801 Hartree
43	RY(1)O2 s(75.95%)p0.30(22.42%)d0.02(1.63%)	0.001860934	1.583352801 Hartree
44	RY(2)O2 s(0.21%)p99.99(97.70%)d9.75(2.08%)	0.000860568	1.017296286 Hartree
45	RY(3)O2 s(9.76%)p7.85(76.56%)d1.40(13.68%)	0.000541939	1.208131323 Hartree
46	RY(4)O2 s(1.45%)p9.13(13.24%)d58.83(85.31%)	0.000104649	1.889124598 Hartree
47	RY(5)O2 s(3.89%)p13.59(52.87%)d11.12(43.24%)	0.000060129	1.394675941 Hartree
48	RY(6)O2 s(3.82%)p0.23(0.88%)d24.94(95.30%)	0.000031951	1.792636224 Hartree
49	RY(7)O2 s(4.33%)p1.28(5.54%)d20.82(90.13%)	0.000023144	1.819043599 Hartree
50	RY(8)O2 s(3.89%)p0.82(3.17%)d23.86(92.93%)	0.000012441	2.175657705 Hartree
51	RY(9)O2 s(43.13%)p0.25(10.88%)d1.07(45.99%)	0.000004390	2.637900694 Hartree
52	RY(10)O2 s(53.63%)p0.32(17.36%)d0.54(29.01%)	0.000004062	2.678244206 Hartree
53	RY(1)H3 s(100.00%)	0.000561901	0.642611144 Hartree
54	RY(1)O4 s(77.06%)p0.28(21.36%)d0.02(1.59%)	0.001842480	1.588763820 Hartree
55	RY(2)O4 s(0.43%)p99.99(97.64%)d4.46(1.93%)	0.000882398	1.016143870 Hartree
56	RY(3)O4 s(8.65%)p8.91(77.05%)d1.65(14.30%)	0.000524100	1.207040539 Hartree
57	RY(4)O4 s(1.28%)p11.34(14.52%)d65.76(84.20%)	0.000103631	1.873273076 Hartree
58	RY(5)O4 s(3.28%)p14.82(48.63%)d14.65(48.08%)	0.000057450	1.442257407 Hartree
59	RY(6)O4 s(3.72%)p0.26(0.98%)d25.59(95.30%)	0.000032114	1.787926234 Hartree
60	RY(7)O4 s(3.98%)p1.31(5.21%)d22.83(90.81%)	0.000022780	1.816734575 Hartree
61	RY(8)O4 s(4.48%)p0.63(2.84%)d20.68(92.68%)	0.000011637	2.195218700 Hartree
62	RY(9)O4 s(21.36%)p0.98(20.95%)d2.70(57.69%)	0.000004984	2.120610190 Hartree
63	RY(10)O4 s(75.82%)p0.15(11.48%)d0.17(12.71%)	0.000003990	3.150300087 Hartree
64	RY(1)H5 s(100.00%)	0.000547821	0.641359700 Hartree
65	RY(1)O6 s(74.93%)p0.31(23.46%)d0.02(1.61%)	0.001874358	1.580700042 Hartree
66	RY(2)O6 s(0.90%)p99.99(96.91%)d2.43(2.19%)	0.000878148	1.022477341 Hartree
67	RY(3)O6 s(9.83%)p7.86(77.19%)d1.32(12.99%)	0.000551409	1.198901013 Hartree
68	RY(4)O6 s(1.34%)p9.83(13.18%)d63.74(85.48%)	0.000106449	1.887644023 Hartree
69	RY(5)O6 s(3.97%)p12.73(50.57%)d11.45(45.46%)	0.000056613	1.422219892 Hartree
70	RY(6)O6 s(3.84%)p0.24(0.94%)d24.78(95.22%)	0.000032220	1.800162621 Hartree
71	RY(7)O6 s(4.16%)p1.47(6.14%)d21.54(89.70%)	0.000023080	1.807451818 Hartree
72	RY(8)O6 s(4.00%)p1.03(4.13%)d22.97(91.87%)	0.000013223	2.150982295 Hartree
73	RY(9)O6 s(64.24%)p0.22(14.31%)d0.33(21.45%)	0.000004254	2.887319943 Hartree
74	RY(10)O6 s(32.85%)p0.42(13.81%)d1.62(53.34%)	0.000004376	2.433109587 Hartree
75	RY(1)H7 s(100.00%)	0.000570860	0.643953247 Hartree
76	RY(1)O8 s(98.67%)p0.01(1.06%)d0.00(0.27%)	0.000526855	1.883535434 Hartree
77	RY(2)O8 s(0.00%)p1.00(98.07%)d0.02(1.93%)	0.000453242	1.125129904 Hartree
78	RY(3)O8 s(0.01%)p99.99(98.07%)d99.99(1.92%)	0.000431386	1.123466024 Hartree
79	RY(4)O8 s(0.82%)p20.25(16.70%)d99.99(82.47%)	0.000119505	1.828255691 Hartree
80	RY(5)O8 s(0.00%)p1.00(1.56%)d62.93(98.43%)	0.000044034	1.843245293 Hartree
81	RY(6)O8 s(0.00%)p1.00(1.48%)d66.55(98.52%)	0.000044064	1.842918101 Hartree
82	RY(7)O8 s(0.01%)p51.00(0.69%)d99.99(99.30%)	0.000016119	1.932919445 Hartree
83	RY(8)O8 s(0.05%)p15.21(0.78%)d99.99(99.17%)	0.000016389	1.933133468 Hartree
84	RY(9)O8 s(6.60%)p11.76(77.59%)d2.40(15.81%)	0.000008564	1.459150987 Hartree
85	RY(10)O8 s(93.85%)p0.06(5.18%)d0.01(0.96%)	0.000001319	3.712147718 Hartree

Display Range		- / 85
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)P1	3102	1.999999943	-74.127576535 Hartree
2	CR(2)P1	3103	1.999983701	-9.825204245 Hartree
3	CR(3)P1	3104	1.999979693	-4.862888994 Hartree
4	CR(4)P1	3105	1.999979691	-4.862888298 Hartree
5	CR(5)P1	3106	1.999971562	-4.861223498 Hartree
6	CR(1)O2	3107	1.999998419	-19.196136716 Hartree
7	CR(1)O4	3108	1.999998420	-19.196137625 Hartree
8	CR(1)O6	3109	1.999998419	-19.196137136 Hartree
9	CR(1)O8	3110	1.999998793	-19.119370727 Hartree
10	LP(1)O2	3111	1.967823051	-0.566303076 Hartree
11	LP(2)O2	3112	1.923809304	-0.350321852 Hartree
12	LP(1)O4	3113	1.967802734	-0.566215187 Hartree
13	LP(2)O4	3114	1.923846117	-0.350333299 Hartree
14	LP(1)O6	3115	1.967803286	-0.566282028 Hartree
15	LP(2)O6	3116	1.923821555	-0.350320174 Hartree
16	LP(1)O8	3117	1.979040009	-0.599159600 Hartree
17	BD(1)P1-O2	3118, 3119	1.912173951	-0.695841261 Hartree
18	BD(1)P1-O4	3120, 3121	1.912048702	-0.695827524 Hartree
19	BD(1)P1-O6	3122, 3123	1.912148526	-0.695769250 Hartree
20	BD(1)P1-O8	3124, 3125	1.978921598	-0.778162959 Hartree
21	BD(2)P1-O8	3126, 3127	1.939001254	-0.296458269 Hartree
22	BD(3)P1-O8	3128, 3129	1.938970386	-0.296474284 Hartree
23	BD(1)O2-H3	3130, 3131	1.986066281	-0.731456331 Hartree
24	BD(1)O4-H5	3132, 3133	1.986108201	-0.731481518 Hartree
25	BD(1)O6-H7	3134, 3135	1.986053797	-0.731484496 Hartree
26	BD*(1)P1-O2		0.107752264	0.472795129 Hartree
27	BD*(1)P1-O4		0.107705238	0.472247258 Hartree
28	BD*(1)P1-O6		0.107702142	0.472988237 Hartree
29	BD*(1)P1-O8		0.105933495	0.365016053 Hartree
30	BD*(2)P1-O8		0.131103743	0.408740728 Hartree
31	BD*(3)P1-O8		0.131262852	0.408250619 Hartree
32	BD*(1)O2-H3		0.005215850	0.400277902 Hartree
33	BD*(1)O4-H5		0.005209557	0.400939822 Hartree
34	BD*(1)O6-H7		0.005222086	0.399222190 Hartree
35	RY(1)P1	3136	0.030944434	0.823745944 Hartree
36	RY(2)P1	3137	0.018347047	0.802321233 Hartree
37	RY(3)P1	3138	0.018306666	0.801615454 Hartree
38	RY(4)P1	3139	0.004880072	0.627760171 Hartree
39	RY(5)P1	3140	0.000385886	0.481026045 Hartree
40	RY(6)P1	3141	0.000369959	0.480843146 Hartree
41	RY(7)P1	3142	0.000316265	1.255218333 Hartree
42	RY(8)P1	3143	0.000119088	2.340550801 Hartree
43	RY(1)O2	3144	0.001860934	1.583352801 Hartree
44	RY(2)O2	3145	0.000860568	1.017296286 Hartree
45	RY(3)O2	3146	0.000541939	1.208131323 Hartree
46	RY(4)O2	3147	0.000104649	1.889124598 Hartree
47	RY(5)O2	3148	0.000060129	1.394675941 Hartree
48	RY(6)O2	3149	0.000031951	1.792636224 Hartree
49	RY(7)O2	3150	0.000023144	1.819043599 Hartree
50	RY(8)O2	3151	0.000012441	2.175657705 Hartree
51	RY(9)O2	3152	0.000004390	2.637900694 Hartree
52	RY(10)O2	3153	0.000004062	2.678244206 Hartree
53	RY(1)H3	3154	0.000561901	0.642611144 Hartree
54	RY(1)O4	3155	0.001842480	1.588763820 Hartree
55	RY(2)O4	3156	0.000882398	1.016143870 Hartree
56	RY(3)O4	3157	0.000524100	1.207040539 Hartree
57	RY(4)O4	3158	0.000103631	1.873273076 Hartree
58	RY(5)O4	3159	0.000057450	1.442257407 Hartree
59	RY(6)O4	3160	0.000032114	1.787926234 Hartree
60	RY(7)O4	3161	0.000022780	1.816734575 Hartree
61	RY(8)O4	3162	0.000011637	2.195218700 Hartree
62	RY(9)O4	3163	0.000004984	2.120610190 Hartree
63	RY(10)O4	3164	0.000003990	3.150300087 Hartree
64	RY(1)H5	3165	0.000547821	0.641359700 Hartree
65	RY(1)O6	3166	0.001874358	1.580700042 Hartree
66	RY(2)O6	3167	0.000878148	1.022477341 Hartree
67	RY(3)O6	3168	0.000551409	1.198901013 Hartree
68	RY(4)O6	3169	0.000106449	1.887644023 Hartree
69	RY(5)O6	3170	0.000056613	1.422219892 Hartree
70	RY(6)O6	3171	0.000032220	1.800162621 Hartree
71	RY(7)O6	3172	0.000023080	1.807451818 Hartree
72	RY(8)O6	3173	0.000013223	2.150982295 Hartree
73	RY(9)O6	3174	0.000004254	2.887319943 Hartree
74	RY(10)O6	3175	0.000004376	2.433109587 Hartree
75	RY(1)H7	3176	0.000570860	0.643953247 Hartree
76	RY(1)O8	3177	0.000526855	1.883535434 Hartree
77	RY(2)O8	3178	0.000453242	1.125129904 Hartree
78	RY(3)O8	3179	0.000431386	1.123466024 Hartree
79	RY(4)O8	3180	0.000119505	1.828255691 Hartree
80	RY(5)O8	3181	0.000044034	1.843245293 Hartree
81	RY(6)O8	3182	0.000044064	1.842918101 Hartree
82	RY(7)O8	3183	0.000016119	1.932919445 Hartree
83	RY(8)O8	3184	0.000016389	1.933133468 Hartree
84	RY(9)O8	3185	0.000008564	1.459150987 Hartree
85	RY(10)O8	3186	0.000001319	3.712147718 Hartree

ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG