WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H4O
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-230.020581636 Hartree
Dipole Moment	0.6325 Debye
Server	batch (96449)
CPU time	23.9 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	9.4600481	0.31555323850
b	9.2471871	0.30845295981
c	4.6762033	0.15598135227

Atom	Symbol	Charge
1	C	0.079112
2	C	-0.176745
3	C	-0.176745
4	C	0.079112
5	O	-0.394317
6	H	0.154545
7	H	0.140246
8	H	0.140246
9	H	0.154545

Display Range		- / 83
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-19.21132 Hartree
2	B2	2	-10.23163 Hartree
3	A1	2	-10.23162 Hartree
4	A1	2	-10.18443 Hartree
5	B2	2	-10.18402 Hartree
6	A1	2	-1.10316 Hartree
7	A1	2	-0.79270 Hartree
8	B2	2	-0.73932 Hartree
9	B2	2	-0.59315 Hartree
10	A1	2	-0.56550 Hartree
11	A1	2	-0.53649 Hartree
12	B2	2	-0.44165 Hartree
13	B1	2	-0.44165 Hartree
14	B2	2	-0.40762 Hartree
15	A1	2	-0.39346 Hartree
16	A1	2	-0.36677 Hartree
17	B1	2	-0.27349 Hartree
18	A2	2	-0.22445 Hartree
19	B1	0	0.01965 Hartree
20	A2	0	0.07855 Hartree
21	A1	0	0.11752 Hartree
22	A1	0	0.14140 Hartree
23	B2	0	0.15498 Hartree
24	B2	0	0.16637 Hartree
25	A1	0	0.19594 Hartree
26	B2	0	0.20560 Hartree
27	A1	0	0.31410 Hartree
28	B2	0	0.37869 Hartree
29	B2	0	0.43327 Hartree
30	A1	0	0.51529 Hartree
31	B1	0	0.53358 Hartree
32	B2	0	0.58137 Hartree
33	A1	0	0.58176 Hartree
34	A2	0	0.58517 Hartree
35	A1	0	0.59290 Hartree
36	B1	0	0.61488 Hartree
37	B2	0	0.62906 Hartree
38	A1	0	0.67562 Hartree
39	A2	0	0.67949 Hartree
40	B2	0	0.80100 Hartree
41	A1	0	0.82836 Hartree
42	B2	0	0.84203 Hartree
43	B2	0	0.90755 Hartree
44	A1	0	0.90840 Hartree
45	B1	0	0.98222 Hartree
46	A1	0	0.98782 Hartree
47	A1	0	1.01649 Hartree
48	B2	0	1.03540 Hartree
49	B2	0	1.13376 Hartree
50	A1	0	1.13895 Hartree
51	B1	0	1.34886 Hartree
52	A2	0	1.37566 Hartree
53	B2	0	1.38531 Hartree
54	B1	0	1.39388 Hartree
55	B2	0	1.53587 Hartree
56	A2	0	1.55396 Hartree
57	B1	0	1.56616 Hartree
58	A1	0	1.57387 Hartree
59	A1	0	1.68075 Hartree
60	A1	0	1.84140 Hartree
61	A1	0	1.93122 Hartree
62	B2	0	2.01361 Hartree
63	A1	0	2.05479 Hartree
64	B2	0	2.08599 Hartree
65	A2	0	2.19755 Hartree
66	A1	0	2.21959 Hartree
67	B2	0	2.25997 Hartree
68	B1	0	2.26054 Hartree
69	A2	0	2.32026 Hartree
70	B1	0	2.39868 Hartree
71	A2	0	2.57381 Hartree
72	A1	0	2.62507 Hartree
73	B2	0	2.62924 Hartree
74	A1	0	2.70314 Hartree
75	B2	0	2.78263 Hartree
76	A1	0	2.93157 Hartree
77	B2	0	2.94841 Hartree
78	B2	0	3.10100 Hartree
79	A1	0	3.93759 Hartree
80	B2	0	4.14807 Hartree
81	A1	0	4.14922 Hartree
82	A1	0	4.28761 Hartree
83	B2	0	4.46258 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	0.09302
2	C	-0.34078
3	C	-0.34078
4	C	0.09302
5	O	-0.45885
6	H	0.22698
7	H	0.25020
8	H	0.25020
9	H	0.22698

Display Range		- / 83
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996792	-10.231599822 Hartree
2	C1 Val(2s)	0.949755231	-0.127647933 Hartree
3	C1 Ryd(3s)	0.001091576	0.922529975 Hartree
4	C1 Ryd(4s)	0.000116604	4.114170155 Hartree
5	C1 Val(2p)	1.063974786	-0.120973242 Hartree
6	C1 Ryd(3p)	0.002289546	0.581737160 Hartree
7	C1 Val(2p)	0.928076505	-0.017315828 Hartree
8	C1 Ryd(3p)	0.004511318	0.951460826 Hartree
9	C1 Val(2p)	0.944272286	0.000980912 Hartree
10	C1 Ryd(3p)	0.006682550	0.647263914 Hartree
11	C1 Ryd(3d)	0.000750966	1.882232195 Hartree
12	C1 Ryd(3d)	0.001073004	1.944912544 Hartree
13	C1 Ryd(3d)	0.002213930	2.402590574 Hartree
14	C1 Ryd(3d)	0.001199837	2.216499246 Hartree
15	C1 Ryd(3d)	0.000974582	2.355929786 Hartree
16	C2 Cor(1s)	1.999997686	-10.184206618 Hartree
17	C2 Val(2s)	0.988163512	-0.101342620 Hartree
18	C2 Ryd(3s)	0.000504653	1.104100214 Hartree
19	C2 Ryd(4s)	0.000051845	4.145528987 Hartree
20	C2 Val(2p)	1.080514054	-0.102632739 Hartree
21	C2 Ryd(3p)	0.000940487	0.612354116 Hartree
22	C2 Val(2p)	1.094105476	-0.022774940 Hartree
23	C2 Ryd(3p)	0.002863266	0.800971068 Hartree
24	C2 Val(2p)	1.165610346	-0.032181677 Hartree
25	C2 Ryd(3p)	0.004176139	0.911625061 Hartree
26	C2 Ryd(3d)	0.000520659	1.869949164 Hartree
27	C2 Ryd(3d)	0.000747302	1.879814255 Hartree
28	C2 Ryd(3d)	0.000954979	2.291181329 Hartree
29	C2 Ryd(3d)	0.000713906	2.269109922 Hartree
30	C2 Ryd(3d)	0.000915125	2.381075766 Hartree
31	C3 Cor(1s)	1.999997686	-10.184206618 Hartree
32	C3 Val(2s)	0.988163512	-0.101342620 Hartree
33	C3 Ryd(3s)	0.000504653	1.104100214 Hartree
34	C3 Ryd(4s)	0.000051845	4.145528987 Hartree
35	C3 Val(2p)	1.080514054	-0.102632739 Hartree
36	C3 Ryd(3p)	0.000940487	0.612354116 Hartree
37	C3 Val(2p)	1.094105476	-0.022774940 Hartree
38	C3 Ryd(3p)	0.002863266	0.800971068 Hartree
39	C3 Val(2p)	1.165610346	-0.032181677 Hartree
40	C3 Ryd(3p)	0.004176139	0.911625061 Hartree
41	C3 Ryd(3d)	0.000520659	1.869949164 Hartree
42	C3 Ryd(3d)	0.000747302	1.879814255 Hartree
43	C3 Ryd(3d)	0.000954979	2.291181329 Hartree
44	C3 Ryd(3d)	0.000713906	2.269109922 Hartree
45	C3 Ryd(3d)	0.000915125	2.381075766 Hartree
46	C4 Cor(1s)	1.999996792	-10.231599822 Hartree
47	C4 Val(2s)	0.949755231	-0.127647933 Hartree
48	C4 Ryd(3s)	0.001091576	0.922529975 Hartree
49	C4 Ryd(4s)	0.000116604	4.114170154 Hartree
50	C4 Val(2p)	1.063974786	-0.120973242 Hartree
51	C4 Ryd(3p)	0.002289546	0.581737160 Hartree
52	C4 Val(2p)	0.928076505	-0.017315828 Hartree
53	C4 Ryd(3p)	0.004511318	0.951460826 Hartree
54	C4 Val(2p)	0.944272286	0.000980912 Hartree
55	C4 Ryd(3p)	0.006682550	0.647263914 Hartree
56	C4 Ryd(3d)	0.000750966	1.882232195 Hartree
57	C4 Ryd(3d)	0.001073004	1.944912544 Hartree
58	C4 Ryd(3d)	0.002213930	2.402590574 Hartree
59	C4 Ryd(3d)	0.001199837	2.216499246 Hartree
60	C4 Ryd(3d)	0.000974582	2.355929786 Hartree
61	O5 Cor(1s)	1.999998937	-19.211285906 Hartree
62	O5 Val(2s)	1.605216642	-0.721029108 Hartree
63	O5 Ryd(3s)	0.000330071	1.782211252 Hartree
64	O5 Ryd(4s)	0.000018665	3.805728496 Hartree
65	O5 Val(2p)	1.694304189	-0.318803649 Hartree
66	O5 Ryd(3p)	0.000734852	0.996627990 Hartree
67	O5 Val(2p)	1.393994712	-0.297514662 Hartree
68	O5 Ryd(3p)	0.001314499	1.360317056 Hartree
69	O5 Val(2p)	1.750353797	-0.344219483 Hartree
70	O5 Ryd(3p)	0.002404719	1.138019071 Hartree
71	O5 Ryd(3d)	0.000652270	1.911284523 Hartree
72	O5 Ryd(3d)	0.002687081	1.859411596 Hartree
73	O5 Ryd(3d)	0.003117669	2.601482570 Hartree
74	O5 Ryd(3d)	0.000921944	2.216029676 Hartree
75	O5 Ryd(3d)	0.002801534	2.038123833 Hartree
76	H6 Val(1s)	0.772656917	0.096014934 Hartree
77	H6 Ryd(2s)	0.000360293	0.543287952 Hartree
78	H7 Val(1s)	0.749456914	0.113256648 Hartree
79	H7 Ryd(2s)	0.000341140	0.560199986 Hartree
80	H8 Val(1s)	0.749456914	0.113256648 Hartree
81	H8 Ryd(2s)	0.000341140	0.560199986 Hartree
82	H9 Val(1s)	0.772656917	0.096014934 Hartree
83	H9 Ryd(2s)	0.000360293	0.543287952 Hartree

Display Range		- / 83
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996792	-10.231599822 Hartree
2	CR(1)C2 s(100.00%)	1.999997686	-10.184206618 Hartree
3	CR(1)C3 s(100.00%)	1.999997686	-10.184206618 Hartree
4	CR(1)C4 s(100.00%)	1.999996792	-10.231599822 Hartree
5	CR(1)O5 s(100.00%)	1.999998937	-19.211285906 Hartree
6	LP(1)O5 s(37.44%)p1.67(62.47%)d0.00(0.09%)	1.973950882	-0.499495508 Hartree
7	LP(2)O5 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.696838717	-0.320070460 Hartree
8	BD(1)C1(C2) 1s(41.18%)p1.43(58.74%)d0.00(0.07%)	0.985176486	0.006726812 Hartree
9	BD(1)C2(C1) 2s(34.34%)p1.91(65.58%)d0.00(0.08%)	1.015810328	0.002267262 Hartree
10	BD(2)C1(C2) 1s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.065334119	-0.122382975 Hartree
11	BD(2)C2(C1) 2s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.081705373	-0.104011941 Hartree
12	BD(1)C1(O5) 1s(23.19%)p3.30(76.56%)d0.01(0.25%)	0.617086915	0.020730179 Hartree
13	BD(1)O5(C1) 5s(31.25%)p2.19(68.58%)d0.01(0.17%)	1.391755548	-0.429959045 Hartree
14	BD(1)C1(H9) 1s(35.55%)p1.81(64.37%)d0.00(0.08%)	1.228389290	-0.135981590 Hartree
15	BD(1)H9(C1) 9s(100.00%)	0.772654701	0.096921538 Hartree
16	BD(1)C2(C3) 2s(32.72%)p2.05(67.21%)d0.00(0.06%)	0.990826042	-0.014042504 Hartree
17	BD(1)C3(C2) 3s(32.72%)p2.05(67.21%)d0.00(0.06%)	0.990826042	-0.014042504 Hartree
18	BD(1)C2(H8) 2s(32.82%)p2.05(67.12%)d0.00(0.07%)	1.246871600	-0.125716709 Hartree
19	BD(1)H8(C2) 8s(100.00%)	0.749456537	0.113637058 Hartree
20	BD(1)C3(C4) 3s(34.34%)p1.91(65.58%)d0.00(0.08%)	1.015810328	0.002267262 Hartree
21	BD(1)C4(C3) 4s(41.18%)p1.43(58.74%)d0.00(0.07%)	0.985176486	0.006726812 Hartree
22	BD(2)C3(C4) 3s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.081705373	-0.104011941 Hartree
23	BD(2)C4(C3) 4s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.065334119	-0.122382975 Hartree
24	BD(1)C3(H7) 3s(32.82%)p2.05(67.12%)d0.00(0.07%)	1.246871600	-0.125716709 Hartree
25	BD(1)H7(C3) 7s(100.00%)	0.749456537	0.113637058 Hartree
26	BD(1)C4(O5) 4s(23.19%)p3.30(76.56%)d0.01(0.25%)	0.617086915	0.020730179 Hartree
27	BD(1)O5(C4) 5s(31.25%)p2.19(68.58%)d0.01(0.17%)	1.391755548	-0.429959045 Hartree
28	BD(1)C4(H6) 4s(35.55%)p1.81(64.37%)d0.00(0.08%)	1.228389290	-0.135981590 Hartree
29	BD(1)H6(C4) 6s(100.00%)	0.772654701	0.096921538 Hartree
30	RY(1)C1 s(8.77%)p8.17(71.65%)d2.23(19.58%)	0.004348376	1.113576283 Hartree
31	RY(2)C1 s(1.35%)p66.93(90.40%)d6.11(8.25%)	0.003108993	0.935839520 Hartree
32	RY(3)C1 s(0.00%)p1.00(53.53%)d0.87(46.47%)	0.001615189	1.209089843 Hartree
33	RY(4)C1 s(0.00%)p1.00(33.47%)d1.99(66.53%)	0.001138994	1.490674577 Hartree
34	RY(5)C1 s(48.53%)p0.14(6.87%)d0.92(44.60%)	0.000475616	1.517984879 Hartree
35	RY(6)C1 s(24.48%)p0.20(4.82%)d2.89(70.71%)	0.000251832	1.962828832 Hartree
36	RY(7)C1 s(95.18%)p0.01(1.30%)d0.04(3.51%)	0.000045922	4.014893233 Hartree
37	RY(8)C1 s(17.49%)p1.43(25.10%)d3.28(57.40%)	0.000010565	1.729610540 Hartree
38	RY(9)C1 s(4.27%)p0.04(0.19%)d22.36(95.54%)	0.000000422	2.300252937 Hartree
39	RY(10)C1 s(0.00%)p1.00(13.07%)d6.65(86.93%)	0.000000000	1.710527212 Hartree
40	RY(1)C2 s(5.70%)p14.91(84.95%)d1.64(9.35%)	0.003258414	1.227224929 Hartree
41	RY(2)C2 s(1.06%)p91.11(96.84%)d1.97(2.09%)	0.001042452	0.741899047 Hartree
42	RY(3)C2 s(0.00%)p1.00(23.91%)d3.18(76.09%)	0.000742084	1.579738914 Hartree
43	RY(4)C2 s(0.00%)p1.00(57.24%)d0.75(42.76%)	0.000275044	1.137168830 Hartree
44	RY(5)C2 s(51.45%)p0.23(11.82%)d0.71(36.73%)	0.000136421	1.781145432 Hartree
45	RY(6)C2 s(42.34%)p0.01(0.37%)d1.35(57.29%)	0.000070383	1.989961967 Hartree
46	RY(7)C2 s(15.46%)p0.16(2.49%)d5.31(82.05%)	0.000030576	2.071760465 Hartree
47	RY(8)C2 s(80.65%)p0.04(3.58%)d0.20(15.76%)	0.000012728	3.747147346 Hartree
48	RY(9)C2 s(3.46%)p0.01(0.02%)d27.93(96.52%)	0.000000300	2.325645875 Hartree
49	RY(10)C2 s(0.00%)p1.00(18.93%)d4.28(81.07%)	0.000000000	1.646588992 Hartree
50	RY(1)C3 s(5.70%)p14.91(84.95%)d1.64(9.35%)	0.003258414	1.227224929 Hartree
51	RY(2)C3 s(1.06%)p91.11(96.84%)d1.97(2.09%)	0.001042452	0.741899047 Hartree
52	RY(3)C3 s(0.00%)p1.00(23.91%)d3.18(76.09%)	0.000742084	1.579738914 Hartree
53	RY(4)C3 s(0.00%)p1.00(57.24%)d0.75(42.76%)	0.000275044	1.137168830 Hartree
54	RY(5)C3 s(51.45%)p0.23(11.82%)d0.71(36.73%)	0.000136421	1.781145432 Hartree
55	RY(6)C3 s(42.34%)p0.01(0.37%)d1.35(57.29%)	0.000070383	1.989961967 Hartree
56	RY(7)C3 s(15.46%)p0.16(2.49%)d5.31(82.05%)	0.000030576	2.071760464 Hartree
57	RY(8)C3 s(80.65%)p0.04(3.58%)d0.20(15.76%)	0.000012728	3.747147344 Hartree
58	RY(9)C3 s(3.46%)p0.01(0.02%)d27.93(96.52%)	0.000000300	2.325645877 Hartree
59	RY(10)C3 s(0.00%)p1.00(18.93%)d4.28(81.07%)	0.000000000	1.646588992 Hartree
60	RY(1)C4 s(8.77%)p8.17(71.65%)d2.23(19.58%)	0.004348376	1.113576283 Hartree
61	RY(2)C4 s(1.35%)p66.93(90.40%)d6.11(8.25%)	0.003108993	0.935839520 Hartree
62	RY(3)C4 s(0.00%)p1.00(53.53%)d0.87(46.47%)	0.001615189	1.209089843 Hartree
63	RY(4)C4 s(0.00%)p1.00(33.47%)d1.99(66.53%)	0.001138994	1.490674577 Hartree
64	RY(5)C4 s(48.53%)p0.14(6.87%)d0.92(44.60%)	0.000475616	1.517984879 Hartree
65	RY(6)C4 s(24.48%)p0.20(4.82%)d2.89(70.71%)	0.000251832	1.962828832 Hartree
66	RY(7)C4 s(95.18%)p0.01(1.30%)d0.04(3.51%)	0.000045922	4.014893233 Hartree
67	RY(8)C4 s(17.49%)p1.43(25.10%)d3.28(57.40%)	0.000010565	1.729610540 Hartree
68	RY(9)C4 s(4.27%)p0.04(0.19%)d22.36(95.54%)	0.000000422	2.300252936 Hartree
69	RY(10)C4 s(0.00%)p1.00(13.07%)d6.65(86.93%)	0.000000000	1.710527212 Hartree
70	RY(1)O5 s(10.75%)p7.51(80.71%)d0.79(8.54%)	0.002107281	1.071866289 Hartree
71	RY(2)O5 s(0.00%)p1.00(82.82%)d0.21(17.18%)	0.000887405	1.089904657 Hartree
72	RY(3)O5 s(0.00%)p1.00(96.43%)d0.04(3.57%)	0.000710410	1.499487136 Hartree
73	RY(4)O5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000652270	1.911284523 Hartree
74	RY(5)O5 s(50.78%)p0.01(0.51%)d0.96(48.71%)	0.000151558	1.837416267 Hartree
75	RY(6)O5 s(0.00%)p1.00(3.79%)d25.39(96.21%)	0.000033299	2.457630074 Hartree
76	RY(7)O5 s(49.33%)p0.24(11.95%)d0.79(38.72%)	0.000007652	2.657983008 Hartree
77	RY(8)O5 s(32.77%)p0.15(4.92%)d1.90(62.31%)	0.000002057	2.299582886 Hartree
78	RY(9)O5 s(0.00%)p1.00(17.33%)d4.77(82.67%)	0.000000000	1.767401741 Hartree
79	RY(10)O5 s(56.43%)p0.04(2.06%)d0.74(41.51%)	0.000000016	3.114596642 Hartree
80	RY(1)H6 s(100.00%)	0.000362508	0.542381348 Hartree
81	RY(1)H7 s(100.00%)	0.000341518	0.559819576 Hartree
82	RY(1)H8 s(100.00%)	0.000341518	0.559819576 Hartree
83	RY(1)H9 s(100.00%)	0.000362508	0.542381348 Hartree

Display Range		- / 83
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999996792	-10.231599822 Hartree
2	CR(1)C2	2	1.999997686	-10.184206618 Hartree
3	CR(1)C3	3	1.999997686	-10.184206618 Hartree
4	CR(1)C4	4	1.999996792	-10.231599822 Hartree
5	CR(1)O5	5	1.999998937	-19.211285906 Hartree
6	LP(1)O5	6	1.973950882	-0.499495508 Hartree
7	LP(2)O5	7	1.696838717	-0.320070460 Hartree
8	BD(1)C1-C2	8, 9	1.988031726	-0.607200947 Hartree
9	BD(2)C1-C2	10, 11	1.883126744	-0.263003830 Hartree
10	BD(1)C1-O5	12, 13	1.990299989	-0.779551626 Hartree
11	BD(1)C1-H9	14, 15	1.986884924	-0.520287054 Hartree
12	BD(1)C2-C3	16, 17	1.970739303	-0.550624310 Hartree
13	BD(1)C2-H8	18, 19	1.984486974	-0.496517801 Hartree
14	BD(1)C3-C4	20, 21	1.988031726	-0.607200947 Hartree
15	BD(2)C3-C4	22, 23	1.883126744	-0.263003830 Hartree
16	BD(1)C3-H7	24, 25	1.984486974	-0.496517801 Hartree
17	BD(1)C4-O5	26, 27	1.990299989	-0.779551626 Hartree
18	BD(1)C4-H6	28, 29	1.986884924	-0.520287054 Hartree
19	BD*(1)C1-C2		0.012955088	0.616195021 Hartree
20	BD*(2)C1-C2		0.263912748	0.036608913 Hartree
21	BD*(1)C1-O5		0.018542473	0.370322760 Hartree
22	BD*(1)C1-H9		0.014159067	0.481227002 Hartree
23	BD*(1)C2-C3		0.010912781	0.522539302 Hartree
24	BD*(1)C2-H8		0.011841163	0.484438151 Hartree
25	BD*(1)C3-C4		0.012955088	0.616195021 Hartree
26	BD*(2)C3-C4		0.263912748	0.036608913 Hartree
27	BD*(1)C3-H7		0.011841163	0.484438151 Hartree
28	BD*(1)C4-O5		0.018542473	0.370322760 Hartree
29	BD*(1)C4-H6		0.014159067	0.481227002 Hartree
30	RY(1)C1	30	0.004348376	1.113576283 Hartree
31	RY(2)C1	31	0.003108993	0.935839520 Hartree
32	RY(3)C1	32	0.001615189	1.209089843 Hartree
33	RY(4)C1	33	0.001138994	1.490674577 Hartree
34	RY(5)C1	34	0.000475616	1.517984879 Hartree
35	RY(6)C1	35	0.000251832	1.962828832 Hartree
36	RY(7)C1	36	0.000045922	4.014893233 Hartree
37	RY(8)C1	37	0.000010565	1.729610540 Hartree
38	RY(9)C1	38	0.000000422	2.300252937 Hartree
39	RY(10)C1	39	0.000000000	1.710527212 Hartree
40	RY(1)C2	40	0.003258414	1.227224929 Hartree
41	RY(2)C2	41	0.001042452	0.741899047 Hartree
42	RY(3)C2	42	0.000742084	1.579738914 Hartree
43	RY(4)C2	43	0.000275044	1.137168830 Hartree
44	RY(5)C2	44	0.000136421	1.781145432 Hartree
45	RY(6)C2	45	0.000070383	1.989961967 Hartree
46	RY(7)C2	46	0.000030576	2.071760465 Hartree
47	RY(8)C2	47	0.000012728	3.747147346 Hartree
48	RY(9)C2	48	0.000000300	2.325645875 Hartree
49	RY(10)C2	49	0.000000000	1.646588992 Hartree
50	RY(1)C3	50	0.003258414	1.227224929 Hartree
51	RY(2)C3	51	0.001042452	0.741899047 Hartree
52	RY(3)C3	52	0.000742084	1.579738914 Hartree
53	RY(4)C3	53	0.000275044	1.137168830 Hartree
54	RY(5)C3	54	0.000136421	1.781145432 Hartree
55	RY(6)C3	55	0.000070383	1.989961967 Hartree
56	RY(7)C3	56	0.000030576	2.071760464 Hartree
57	RY(8)C3	57	0.000012728	3.747147344 Hartree
58	RY(9)C3	58	0.000000300	2.325645877 Hartree
59	RY(10)C3	59	0.000000000	1.646588992 Hartree
60	RY(1)C4	60	0.004348376	1.113576283 Hartree
61	RY(2)C4	61	0.003108993	0.935839520 Hartree
62	RY(3)C4	62	0.001615189	1.209089843 Hartree
63	RY(4)C4	63	0.001138994	1.490674577 Hartree
64	RY(5)C4	64	0.000475616	1.517984879 Hartree
65	RY(6)C4	65	0.000251832	1.962828832 Hartree
66	RY(7)C4	66	0.000045922	4.014893233 Hartree
67	RY(8)C4	67	0.000010565	1.729610540 Hartree
68	RY(9)C4	68	0.000000422	2.300252936 Hartree
69	RY(10)C4	69	0.000000000	1.710527212 Hartree
70	RY(1)O5	70	0.002107281	1.071866289 Hartree
71	RY(2)O5	71	0.000887405	1.089904657 Hartree
72	RY(3)O5	72	0.000710410	1.499487136 Hartree
73	RY(4)O5	73	0.000652270	1.911284523 Hartree
74	RY(5)O5	74	0.000151558	1.837416267 Hartree
75	RY(6)O5	75	0.000033299	2.457630074 Hartree
76	RY(7)O5	76	0.000007652	2.657983008 Hartree
77	RY(8)O5	77	0.000002057	2.299582886 Hartree
78	RY(9)O5	78	0.000000000	1.767401741 Hartree
79	RY(10)O5	79	0.000000016	3.114596642 Hartree
80	RY(1)H6	80	0.000362508	0.542381348 Hartree
81	RY(1)H7	81	0.000341518	0.559819576 Hartree
82	RY(1)H8	82	0.000341518	0.559819576 Hartree
83	RY(1)H9	83	0.000362508	0.542381348 Hartree

THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13