WebMO Job Summary

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Stoichiometry	C2H3O2(1-)
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-227.329805635 Hartree
MP2 Energy	-227.94358397253 Hartree
Dipole Moment	5.0629 Debye
Server	batch (360080)
CPU time	5.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	11.3803354	0.37960712808
b	9.9532891	0.33200598729
c	5.4897978	0.18311994360

Atom	Symbol	Charge
1	C	-0.571367
2	C	0.722616
3	O	-0.812755
4	O	-0.811151
5	H	0.152158
6	H	0.163657
7	H	0.156842

Display Range		- / 66
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.46023 Hartree
2	-	2	-20.45802 Hartree
3	-	2	-11.30573 Hartree
4	-	2	-11.19657 Hartree
5	-	2	-1.32450 Hartree
6	-	2	-1.22313 Hartree
7	-	2	-0.94782 Hartree
8	-	2	-0.67728 Hartree
9	-	2	-0.57888 Hartree
10	-	2	-0.57781 Hartree
11	-	2	-0.56699 Hartree
12	-	2	-0.51579 Hartree
13	-	2	-0.47898 Hartree
14	-	2	-0.36978 Hartree
15	-	2	-0.36332 Hartree
16	-	2	-0.35822 Hartree
17	-	0	0.25543 Hartree
18	-	0	0.27874 Hartree
19	-	0	0.33562 Hartree
20	-	0	0.36698 Hartree
21	-	0	0.44167 Hartree
22	-	0	0.52544 Hartree
23	-	0	0.58977 Hartree
24	-	0	0.78113 Hartree
25	-	0	0.84591 Hartree
26	-	0	0.86336 Hartree
27	-	0	0.87571 Hartree
28	-	0	0.89931 Hartree
29	-	0	0.97517 Hartree
30	-	0	1.05056 Hartree
31	-	0	1.13947 Hartree
32	-	0	1.15261 Hartree
33	-	0	1.17600 Hartree
34	-	0	1.23713 Hartree
35	-	0	1.24846 Hartree
36	-	0	1.31657 Hartree
37	-	0	1.37817 Hartree
38	-	0	1.39300 Hartree
39	-	0	1.40884 Hartree
40	-	0	1.45034 Hartree
41	-	0	1.70830 Hartree
42	-	0	1.77371 Hartree
43	-	0	1.83293 Hartree
44	-	0	1.92494 Hartree
45	-	0	2.10095 Hartree
46	-	0	2.11834 Hartree
47	-	0	2.14905 Hartree
48	-	0	2.19203 Hartree
49	-	0	2.23423 Hartree
50	-	0	2.24618 Hartree
51	-	0	2.31145 Hartree
52	-	0	2.36377 Hartree
53	-	0	2.47210 Hartree
54	-	0	2.57864 Hartree
55	-	0	2.61087 Hartree
56	-	0	2.79260 Hartree
57	-	0	2.84479 Hartree
58	-	0	3.09077 Hartree
59	-	0	3.19337 Hartree
60	-	0	3.29470 Hartree
61	-	0	3.34649 Hartree
62	-	0	3.51650 Hartree
63	-	0	4.29017 Hartree
64	-	0	4.55402 Hartree
65	-	0	4.58471 Hartree
66	-	0	4.89109 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.75383
2	C	0.97423
3	O	-0.93820
4	O	-0.93024
5	H	0.21047
6	H	0.22152
7	H	0.21605

Display Range		- / 66
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999373429	-11.061347829 Hartree
2	C1 Val(2S)	1.142250961	-0.290636505 Hartree
3	C1 Ryd(3S)	0.000382816	1.507443542 Hartree
4	C1 Ryd(4S)	0.000008814	4.654793884 Hartree
5	C1 Val(2p)	1.151985009	-0.063987097 Hartree
6	C1 Ryd(3p)	0.001035085	0.784484298 Hartree
7	C1 Val(2p)	1.223378304	-0.045549684 Hartree
8	C1 Ryd(3p)	0.002008085	0.913982978 Hartree
9	C1 Val(2p)	1.227180881	-0.056645424 Hartree
10	C1 Ryd(3p)	0.000228918	0.855460622 Hartree
11	C1 Ryd(3d)	0.000939212	2.460157044 Hartree
12	C1 Ryd(3d)	0.000615985	2.236447427 Hartree
13	C1 Ryd(3d)	0.001284465	2.390275837 Hartree
14	C1 Ryd(3d)	0.001805154	2.559756560 Hartree
15	C1 Ryd(3d)	0.001353654	2.455617525 Hartree
16	C2 Cor(1S)	1.999608042	-11.182668370 Hartree
17	C2 Val(2S)	0.768232361	-0.039136267 Hartree
18	C2 Ryd(3S)	0.005590402	1.612464388 Hartree
19	C2 Ryd(4S)	0.000276211	3.678181327 Hartree
20	C2 Val(2p)	0.855999061	0.101522070 Hartree
21	C2 Ryd(3p)	0.012470630	0.942646356 Hartree
22	C2 Val(2p)	0.694191087	0.207753085 Hartree
23	C2 Ryd(3p)	0.027414206	0.965832953 Hartree
24	C2 Val(2p)	0.645807179	0.072586732 Hartree
25	C2 Ryd(3p)	0.004478776	0.827936827 Hartree
26	C2 Ryd(3d)	0.003099850	2.946585603 Hartree
27	C2 Ryd(3d)	0.000663015	2.364804734 Hartree
28	C2 Ryd(3d)	0.003357720	2.740066700 Hartree
29	C2 Ryd(3d)	0.004118676	3.181495745 Hartree
30	C2 Ryd(3d)	0.000463162	2.787998064 Hartree
31	O3 Cor(1S)	1.999792873	-20.204287330 Hartree
32	O3 Val(2S)	1.725553542	-1.076809253 Hartree
33	O3 Ryd(3S)	0.000520597	2.334944932 Hartree
34	O3 Ryd(4S)	0.000077602	3.415826750 Hartree
35	O3 Val(2p)	1.867912685	-0.359255138 Hartree
36	O3 Ryd(3p)	0.001387502	1.553763288 Hartree
37	O3 Val(2p)	1.646750231	-0.336083411 Hartree
38	O3 Ryd(3p)	0.000424751	1.742465685 Hartree
39	O3 Val(2p)	1.679361657	-0.295633115 Hartree
40	O3 Ryd(3p)	0.001062373	1.370802234 Hartree
41	O3 Ryd(3d)	0.004605804	2.539635514 Hartree
42	O3 Ryd(3d)	0.001038670	2.186602846 Hartree
43	O3 Ryd(3d)	0.003953916	2.231053803 Hartree
44	O3 Ryd(3d)	0.004348540	2.533208474 Hartree
45	O3 Ryd(3d)	0.001409282	2.378207080 Hartree
46	O4 Cor(1S)	1.999792961	-20.205816738 Hartree
47	O4 Val(2S)	1.724915689	-1.077690718 Hartree
48	O4 Ryd(3S)	0.000442569	2.263385995 Hartree
49	O4 Ryd(4S)	0.000096884	3.519211468 Hartree
50	O4 Val(2p)	1.850893256	-0.359700077 Hartree
51	O4 Ryd(3p)	0.001235808	1.580818350 Hartree
52	O4 Val(2p)	1.666328515	-0.339872105 Hartree
53	O4 Ryd(3p)	0.000498597	1.736398442 Hartree
54	O4 Val(2p)	1.669456673	-0.294119564 Hartree
55	O4 Ryd(3p)	0.001109118	1.362708860 Hartree
56	O4 Ryd(3d)	0.004911979	2.588178280 Hartree
57	O4 Ryd(3d)	0.001372799	2.189384263 Hartree
58	O4 Ryd(3d)	0.003692524	2.226090738 Hartree
59	O4 Ryd(3d)	0.004090316	2.485468838 Hartree
60	O4 Ryd(3d)	0.001397722	2.370527152 Hartree
61	H5 Val(1S)	0.788335625	0.181724811 Hartree
62	H5 Ryd(2S)	0.001197337	0.829616858 Hartree
63	H6 Val(1S)	0.777868547	0.171936050 Hartree
64	H6 Ryd(2S)	0.000616051	0.837957879 Hartree
65	H7 Val(1S)	0.782913373	0.177066766 Hartree
66	H7 Ryd(2S)	0.001032482	0.833001364 Hartree

Display Range		- / 66
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.27%)p2.66(72.62%)d0.00(0.11%)	1.120671276	-0.111806138 Hartree
2	BD(1)C2(C1) 2s(34.71%)p1.88(65.14%)d0.00(0.15%)	0.940611364	-0.015208314 Hartree
3	BD(1)C1(H5) 1s(24.80%)p3.03(75.08%)d0.00(0.12%)	1.209791607	-0.104420151 Hartree
4	BD(1)H5(C1) 5s(100.00%)	0.788335087	0.182296586 Hartree
5	BD(1)C1(H6) 1s(23.72%)p3.21(76.17%)d0.00(0.12%)	1.209881272	-0.110440640 Hartree
6	BD(1)H6(C1) 6s(100.00%)	0.777868544	0.171890096 Hartree
7	BD(1)C1(H7) 1s(24.21%)p3.13(75.67%)d0.00(0.12%)	1.210406280	-0.107223580 Hartree
8	BD(1)H7(C1) 7s(100.00%)	0.782913177	0.177413204 Hartree
9	BD(1)C2(O3) 2s(30.69%)p2.25(69.10%)d0.01(0.22%)	0.690495702	0.169756513 Hartree
10	BD(1)O3(C2) 3s(38.09%)p1.62(61.51%)d0.01(0.40%)	1.364620009	-0.506152727 Hartree
11	BD(2)C2(O3) 2s(1.87%)p52.19(97.71%)d0.23(0.42%)	0.648557977	0.076004035 Hartree
12	BD(2)O3(C2) 3s(1.93%)p50.74(97.78%)d0.15(0.29%)	1.668926083	-0.309453329 Hartree
13	BD(1)C2(O4) 2s(32.72%)p2.05(67.07%)d0.01(0.21%)	0.692104378	0.174584754 Hartree
14	BD(1)O4(C2) 4s(39.91%)p1.50(59.68%)d0.01(0.41%)	1.351270527	-0.518077346 Hartree
15	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999372449	-11.061469172 Hartree
16	CR(1)C2 s(100.00%)	1.999608881	-11.182682052 Hartree
17	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999790929	-20.205795235 Hartree
18	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999790996	-20.207344088 Hartree
19	LP(1)O3 s(59.93%)p0.67(40.03%)d0.00(0.05%)	1.978221005	-0.886996934 Hartree
20	LP(2)O3 s(0.01%)p99.99(99.81%)d16.70(0.18%)	1.923193650	-0.366023539 Hartree
21	LP(1)O4 s(59.82%)p0.67(40.13%)d0.00(0.05%)	1.977862503	-0.887648715 Hartree
22	LP(2)O4 s(0.01%)p99.99(99.81%)d17.59(0.18%)	1.924878056	-0.368187599 Hartree
23	LP(3)O4 s(0.21%)p99.99(99.49%)d1.47(0.30%)	1.673115684	-0.298723124 Hartree
24	RY*(1)C1 s(0.04%)p99.99(99.55%)d10.27(0.41%)	0.001963951	0.909040042 Hartree
25	RY*(2)C1 s(31.24%)p2.19(68.38%)d0.01(0.38%)	0.001071846	1.033543343 Hartree
26	RY*(3)C1 s(0.40%)p99.99(68.08%)d79.11(31.52%)	0.000270752	1.309839412 Hartree
27	RY*(4)C1 s(0.22%)p2.71(0.60%)d99.99(99.17%)	0.000209841	2.511024841 Hartree
28	RY*(5)C1 s(36.20%)p0.50(17.95%)d1.27(45.85%)	0.000101227	1.908494366 Hartree
29	RY*(6)C1 s(25.75%)p0.83(21.46%)d2.05(52.79%)	0.000062361	2.000874714 Hartree
30	RY*(7)C1 s(12.41%)p0.36(4.45%)d6.70(83.15%)	0.000027060	2.530802144 Hartree
31	RY*(8)C1 s(0.40%)p41.42(16.58%)d99.99(83.02%)	0.000000257	2.009755900 Hartree
32	RY*(9)C1 s(93.09%)p0.03(3.17%)d0.04(3.75%)	0.000000061	4.179867019 Hartree
33	RY*(10)C1 s(0.27%)p0.90(0.24%)d99.99(99.49%)	0.000000533	2.402371077 Hartree
34	RY*(1)C2 s(0.00%)p1.00(98.92%)d0.01(1.07%)	0.025990096	0.983808118 Hartree
35	RY*(2)C2 s(23.70%)p2.89(68.40%)d0.33(7.91%)	0.016199604	1.126821383 Hartree
36	RY*(3)C2 s(0.00%)p1.00(0.97%)d99.99(99.03%)	0.005769133	2.719785168 Hartree
37	RY*(4)C2 s(16.20%)p0.07(1.08%)d5.11(82.72%)	0.002622494	3.164838172 Hartree
38	RY*(5)C2 s(0.00%)p1.00(1.31%)d75.44(98.69%)	0.001911384	2.891758114 Hartree
39	RY*(6)C2 s(0.22%)p99.99(79.92%)d90.45(19.86%)	0.001576499	1.130884701 Hartree
40	RY*(7)C2 s(82.81%)p0.20(16.22%)d0.01(0.97%)	0.000182831	1.407109927 Hartree
41	RY*(8)C2 s(76.62%)p0.19(14.73%)d0.11(8.65%)	0.000134636	3.709003785 Hartree
42	RY*(9)C2 s(0.04%)p99.99(19.35%)d99.99(80.61%)	0.000000012	2.089272999 Hartree
43	RY*(10)C2 s(0.42%)p0.23(0.09%)d99.99(99.49%)	0.000005387	2.762332640 Hartree
44	RY*(1)O3 s(10.18%)p8.04(81.86%)d0.78(7.96%)	0.001715679	1.828003931 Hartree
45	RY*(2)O3 s(0.15%)p99.99(96.82%)d19.68(3.03%)	0.001033985	1.416820213 Hartree
46	RY*(3)O3 s(59.40%)p0.50(29.54%)d0.19(11.05%)	0.000517827	2.297567232 Hartree
47	RY*(4)O3 s(3.17%)p8.47(26.84%)d22.08(69.99%)	0.000092630	2.355544189 Hartree
48	RY*(5)O3 s(39.22%)p0.04(1.44%)d1.51(59.33%)	0.000031101	2.359535974 Hartree
49	RY*(6)O3 s(41.71%)p0.79(32.94%)d0.61(25.35%)	0.000038728	1.724706399 Hartree
50	RY*(7)O3 s(0.51%)p6.00(3.04%)d99.99(96.45%)	0.000005624	2.150581750 Hartree
51	RY*(8)O3 s(0.06%)p5.31(0.32%)d99.99(99.62%)	0.000000460	2.226006401 Hartree
52	RY*(9)O3 s(41.63%)p0.49(20.32%)d0.91(38.06%)	0.000007195	3.531242167 Hartree
53	RY*(10)O3 s(4.02%)p1.93(7.75%)d21.97(88.23%)	0.000005121	2.398855868 Hartree
54	RY*(1)O4 s(6.67%)p12.71(84.75%)d1.29(8.59%)	0.001586532	1.803431202 Hartree
55	RY*(2)O4 s(0.19%)p99.99(96.81%)d15.37(2.99%)	0.001024960	1.409675090 Hartree
56	RY*(3)O4 s(59.48%)p0.47(28.06%)d0.21(12.46%)	0.000508959	2.326687453 Hartree
57	RY*(4)O4 s(16.52%)p1.26(20.75%)d3.80(62.73%)	0.000112731	2.679711918 Hartree
58	RY*(5)O4 s(62.92%)p0.46(28.75%)d0.13(8.33%)	0.000042295	1.884028152 Hartree
59	RY*(6)O4 s(15.50%)p0.14(2.20%)d5.31(82.30%)	0.000027352	2.227089825 Hartree
60	RY*(7)O4 s(0.25%)p12.02(3.06%)d99.99(96.69%)	0.000004666	2.150122133 Hartree
61	RY*(8)O4 s(0.02%)p14.07(0.27%)d99.99(99.71%)	0.000000052	2.223114123 Hartree
62	RY*(9)O4 s(33.29%)p0.58(19.38%)d1.42(47.33%)	0.000005926	3.083520071 Hartree
63	RY*(10)O4 s(5.20%)p3.24(16.87%)d14.98(77.93%)	0.000004170	2.537574088 Hartree
64	RY*(1)H5 s(100.00%)	0.001197875	0.829045082 Hartree
65	RY*(1)H6 s(100.00%)	0.000616055	0.838003833 Hartree
66	RY*(1)H7 s(100.00%)	0.001032678	0.832654926 Hartree

Display Range		- / 66
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	118, 119	1.996050875	-0.778344526 Hartree
2	BD(1)C1-H5	120, 121	1.992575263	-0.658371111 Hartree
3	BD(1)C1-H6	122, 123	1.983879726	-0.655811156 Hartree
4	BD(1)C1-H7	124, 125	1.988585377	-0.656756602 Hartree
5	BD(1)C2-O3	126, 127	1.995858673	-1.183674543 Hartree
6	BD(2)C2-O3	128, 129	1.994939491	-0.481411761 Hartree
7	BD(1)C2-O4	130, 131	1.998092286	-1.222817435 Hartree
8	CR(1)C1	132	1.999372449	-11.061469172 Hartree
9	CR(1)C2	133	1.999608881	-11.182682052 Hartree
10	CR(1)O3	134	1.999790928	-20.205795224 Hartree
11	CR(1)O4	135	1.999790995	-20.207344077 Hartree
12	LP(1)O3	136	1.978221004	-0.886996934 Hartree
13	LP(2)O3	137	1.923193650	-0.366023539 Hartree
14	LP(1)O4	138	1.977862502	-0.887648714 Hartree
15	LP(2)O4	139	1.924878056	-0.368187599 Hartree
16	LP(3)O4	140	1.673115684	-0.298723124 Hartree
17	RY*(1)C1	141	0.001963951	0.909040042 Hartree
18	RY*(2)C1	142	0.001071846	1.033543343 Hartree
19	RY*(3)C1	143	0.000270752	1.309839412 Hartree
20	RY*(4)C1	144	0.000209841	2.511024841 Hartree
21	RY*(5)C1	145	0.000101227	1.908494366 Hartree
22	RY*(6)C1	146	0.000062361	2.000874714 Hartree
23	RY*(7)C1	147	0.000027060	2.530802144 Hartree
24	RY*(8)C1	148	0.000000257	2.009755900 Hartree
25	RY*(9)C1	149	0.000000061	4.179867019 Hartree
26	RY*(10)C1	150	0.000000533	2.402371077 Hartree
27	RY*(1)C2	151	0.025990096	0.983808118 Hartree
28	RY*(2)C2	152	0.016199604	1.126821383 Hartree
29	RY*(3)C2	153	0.005769133	2.719785168 Hartree
30	RY*(4)C2	154	0.002622494	3.164838172 Hartree
31	RY*(5)C2	155	0.001911384	2.891758114 Hartree
32	RY*(6)C2	156	0.001576499	1.130884701 Hartree
33	RY*(7)C2	157	0.000182831	1.407109927 Hartree
34	RY*(8)C2	158	0.000134636	3.709003785 Hartree
35	RY*(9)C2	159	0.000000012	2.089272999 Hartree
36	RY*(10)C2	160	0.000005387	2.762332640 Hartree
37	RY*(1)O3	161	0.001715679	1.828003931 Hartree
38	RY*(2)O3	162	0.001033985	1.416820213 Hartree
39	RY*(3)O3	163	0.000517827	2.297567232 Hartree
40	RY*(4)O3	164	0.000092630	2.355544189 Hartree
41	RY*(5)O3	165	0.000031101	2.359535974 Hartree
42	RY*(6)O3	166	0.000038728	1.724706399 Hartree
43	RY*(7)O3	167	0.000005624	2.150581750 Hartree
44	RY*(8)O3	168	0.000000460	2.226006401 Hartree
45	RY*(9)O3	169	0.000007195	3.531242167 Hartree
46	RY*(10)O3	170	0.000005121	2.398855868 Hartree
47	RY*(1)O4	171	0.001586532	1.803431202 Hartree
48	RY*(2)O4	172	0.001024960	1.409675090 Hartree
49	RY*(3)O4	173	0.000508959	2.326687453 Hartree
50	RY*(4)O4	174	0.000112731	2.679711918 Hartree
51	RY*(5)O4	175	0.000042295	1.884028152 Hartree
52	RY*(6)O4	176	0.000027352	2.227089825 Hartree
53	RY*(7)O4	177	0.000004666	2.150122133 Hartree
54	RY*(8)O4	178	0.000000052	2.223114123 Hartree
55	RY*(9)O4	179	0.000005926	3.083520071 Hartree
56	RY*(10)O4	180	0.000004170	2.537574088 Hartree
57	RY*(1)H5	181	0.001197875	0.829045082 Hartree
58	RY*(1)H6	182	0.000616055	0.838003833 Hartree
59	RY*(1)H7	183	0.001032678	0.832654926 Hartree
60	BD*(1)C1-C2		0.065231764	0.651330073 Hartree
61	BD*(1)C1-H5		0.005551431	0.736247546 Hartree
62	BD*(1)C1-H6		0.003870090	0.717260612 Hartree
63	BD*(1)C1-H7		0.004734079	0.726946226 Hartree
64	BD*(1)C2-O3		0.059257037	0.847278329 Hartree
65	BD*(2)C2-O3		0.322544568	0.247962468 Hartree
66	BD*(1)C2-O4		0.045282619	0.879324844 Hartree

TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954