WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	H2O4S
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-700.200983462 Hartree
Dipole Moment	3.4263 Debye
Server	batch (114426)
CPU time	39.4 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	S	1.254162
2	O	-0.591817
3	H	0.449700
4	O	-0.619707
5	H	0.447188
6	O	-0.440305
7	O	-0.499220

Molecular Orbitals

Display Range		- / 83
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-89.18659 Hartree
2	-	2	-19.23736 Hartree
3	-	2	-19.23242 Hartree
4	-	2	-19.18330 Hartree
5	-	2	-19.18072 Hartree
6	-	2	-8.20535 Hartree
7	-	2	-6.17106 Hartree
8	-	2	-6.17040 Hartree
9	-	2	-6.16843 Hartree
10	-	2	-1.19846 Hartree
11	-	2	-1.08190 Hartree
12	-	2	-1.06417 Hartree
13	-	2	-1.04513 Hartree
14	-	2	-0.70794 Hartree
15	-	2	-0.61432 Hartree
16	-	2	-0.55260 Hartree
17	-	2	-0.51295 Hartree
18	-	2	-0.48613 Hartree
19	-	2	-0.45111 Hartree
20	-	2	-0.41264 Hartree
21	-	2	-0.39562 Hartree
22	-	2	-0.38209 Hartree
23	-	2	-0.35609 Hartree
24	-	2	-0.34203 Hartree
25	-	2	-0.32436 Hartree
26	-	0	-0.00024 Hartree
27	-	0	0.04092 Hartree
28	-	0	0.06981 Hartree
29	-	0	0.07803 Hartree
30	-	0	0.09163 Hartree
31	-	0	0.14515 Hartree
32	-	0	0.30648 Hartree
33	-	0	0.33197 Hartree
34	-	0	0.34853 Hartree
35	-	0	0.40036 Hartree
36	-	0	0.54994 Hartree
37	-	0	0.59076 Hartree
38	-	0	0.73492 Hartree
39	-	0	0.73982 Hartree
40	-	0	0.77432 Hartree
41	-	0	0.79300 Hartree
42	-	0	0.85361 Hartree
43	-	0	0.86154 Hartree
44	-	0	0.89432 Hartree
45	-	0	0.93368 Hartree
46	-	0	0.95306 Hartree
47	-	0	0.98423 Hartree
48	-	0	0.99975 Hartree
49	-	0	1.00982 Hartree
50	-	0	1.06442 Hartree
51	-	0	1.11374 Hartree
52	-	0	1.15086 Hartree
53	-	0	1.17903 Hartree
54	-	0	1.19882 Hartree
55	-	0	1.29334 Hartree
56	-	0	1.34410 Hartree
57	-	0	1.43124 Hartree
58	-	0	1.61538 Hartree
59	-	0	1.66609 Hartree
60	-	0	1.69342 Hartree
61	-	0	1.69640 Hartree
62	-	0	1.73417 Hartree
63	-	0	1.75112 Hartree
64	-	0	1.76313 Hartree
65	-	0	1.77393 Hartree
66	-	0	1.78062 Hartree
67	-	0	1.80456 Hartree
68	-	0	1.95238 Hartree
69	-	0	2.05570 Hartree
70	-	0	2.09850 Hartree
71	-	0	2.13762 Hartree
72	-	0	2.23187 Hartree
73	-	0	2.27089 Hartree
74	-	0	2.33192 Hartree
75	-	0	2.44159 Hartree
76	-	0	2.54993 Hartree
77	-	0	2.74714 Hartree
78	-	0	2.79708 Hartree
79	-	0	3.57357 Hartree
80	-	0	3.65867 Hartree
81	-	0	3.80624 Hartree
82	-	0	3.87086 Hartree
83	-	0	3.99209 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	S	2.55783
2	O	-0.89491
3	H	0.52358
4	O	-0.91036
5	H	0.52262
6	O	-0.87806
7	O	-0.92070

Natural Atomic Orbitals

Display Range		- / 83
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1s)	1.999999849	-87.600863366 Hartree
2	S1 Cor(2s)	1.999986774	-9.790805441 Hartree
3	S1 Val(3s)	1.002830839	-0.463080710 Hartree
4	S1 Ryd(4s)	0.002059955	0.850049160 Hartree
5	S1 Ryd(5s)	0.000349311	3.210274917 Hartree
6	S1 Cor(2p)	1.999982599	-6.170678633 Hartree
7	S1 Val(3p)	0.773675705	-0.189515413 Hartree
8	S1 Ryd(4p)	0.008606721	0.380996167 Hartree
9	S1 Cor(2p)	1.999979178	-6.169637444 Hartree
10	S1 Val(3p)	0.738064840	-0.152140803 Hartree
11	S1 Ryd(4p)	0.011371419	0.401546546 Hartree
12	S1 Cor(2p)	1.999978633	-6.169320867 Hartree
13	S1 Val(3p)	0.714672589	-0.126688323 Hartree
14	S1 Ryd(4p)	0.014376696	0.401306146 Hartree
15	S1 Ryd(3d)	0.039373817	0.920723774 Hartree
16	S1 Ryd(3d)	0.036484250	0.906335236 Hartree
17	S1 Ryd(3d)	0.038017676	0.904537946 Hartree
18	S1 Ryd(3d)	0.026045013	0.845399260 Hartree
19	S1 Ryd(3d)	0.036314929	0.979253401 Hartree
20	O2 Cor(1s)	1.999998396	-19.237325869 Hartree
21	O2 Val(2s)	1.782624082	-0.871922808 Hartree
22	O2 Ryd(3s)	0.002278030	1.489330583 Hartree
23	O2 Ryd(4s)	0.000019053	3.591248272 Hartree
24	O2 Val(2p)	1.731632686	-0.392100250 Hartree
25	O2 Ryd(3p)	0.000843499	0.992410551 Hartree
26	O2 Val(2p)	1.515823560	-0.378346374 Hartree
27	O2 Ryd(3p)	0.001806023	1.126471179 Hartree
28	O2 Val(2p)	1.846687903	-0.381948438 Hartree
29	O2 Ryd(3p)	0.000754410	0.989825527 Hartree
30	O2 Ryd(3d)	0.002712047	2.116593508 Hartree
31	O2 Ryd(3d)	0.003226671	1.823643933 Hartree
32	O2 Ryd(3d)	0.002095849	2.004656448 Hartree
33	O2 Ryd(3d)	0.002283553	1.899923000 Hartree
34	O2 Ryd(3d)	0.002128794	1.822269155 Hartree
35	H3 Val(1s)	0.475915035	0.093458510 Hartree
36	H3 Ryd(2s)	0.000500656	0.623081298 Hartree
37	O4 Cor(1s)	1.999998417	-19.232386284 Hartree
38	O4 Val(2s)	1.788411725	-0.870287659 Hartree
39	O4 Ryd(3s)	0.001979562	1.546926655 Hartree
40	O4 Ryd(4s)	0.000028584	3.612762998 Hartree
41	O4 Val(2p)	1.471666413	-0.374506984 Hartree
42	O4 Ryd(3p)	0.001872347	1.151929906 Hartree
43	O4 Val(2p)	1.861874012	-0.380687857 Hartree
44	O4 Ryd(3p)	0.000640898	0.955653794 Hartree
45	O4 Val(2p)	1.771469814	-0.386280931 Hartree
46	O4 Ryd(3p)	0.000603988	0.995226550 Hartree
47	O4 Ryd(3d)	0.001066234	1.883529662 Hartree
48	O4 Ryd(3d)	0.003282266	2.178385433 Hartree
49	O4 Ryd(3d)	0.003196563	1.842767114 Hartree
50	O4 Ryd(3d)	0.001464741	1.971020107 Hartree
51	O4 Ryd(3d)	0.002807711	1.770141804 Hartree
52	H5 Val(1s)	0.476649981	0.093736086 Hartree
53	H5 Ryd(2s)	0.000729685	0.623777892 Hartree
54	O6 Cor(1s)	1.999998744	-19.180537903 Hartree
55	O6 Val(2s)	1.832565953	-0.814896642 Hartree
56	O6 Ryd(3s)	0.001754370	1.731309970 Hartree
57	O6 Ryd(4s)	0.000031717	3.610349441 Hartree
58	O6 Val(2p)	1.723152360	-0.315322351 Hartree
59	O6 Ryd(3p)	0.001000784	1.045028252 Hartree
60	O6 Val(2p)	1.566924106	-0.335330475 Hartree
61	O6 Ryd(3p)	0.000634795	1.062405935 Hartree
62	O6 Val(2p)	1.730467055	-0.315865592 Hartree
63	O6 Ryd(3p)	0.000538433	1.055060821 Hartree
64	O6 Ryd(3d)	0.005106528	2.016471513 Hartree
65	O6 Ryd(3d)	0.001761707	1.853737085 Hartree
66	O6 Ryd(3d)	0.005595156	2.073977930 Hartree
67	O6 Ryd(3d)	0.005502098	2.032621987 Hartree
68	O6 Ryd(3d)	0.003023264	1.896215052 Hartree
69	O7 Cor(1s)	1.999998793	-19.183127844 Hartree
70	O7 Val(2s)	1.838151544	-0.823987105 Hartree
71	O7 Ryd(3s)	0.001334625	1.782116283 Hartree
72	O7 Ryd(4s)	0.000030823	3.594656228 Hartree
73	O7 Val(2p)	1.745942452	-0.323343051 Hartree
74	O7 Ryd(3p)	0.000625059	1.030514327 Hartree
75	O7 Val(2p)	1.789342335	-0.319022769 Hartree
76	O7 Ryd(3p)	0.000445495	1.056288949 Hartree
77	O7 Val(2p)	1.523982077	-0.346460741 Hartree
78	O7 Ryd(3p)	0.000565215	1.053807209 Hartree
79	O7 Ryd(3d)	0.000547593	1.789809866 Hartree
80	O7 Ryd(3d)	0.005999964	2.028334095 Hartree
81	O7 Ryd(3d)	0.005575077	1.936294361 Hartree
82	O7 Ryd(3d)	0.000560528	1.791957951 Hartree
83	O7 Ryd(3d)	0.007597371	2.248952471 Hartree

Natural Hybrid Orbitals

Display Range		- / 83
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)S1 s(100.00%)	1.999999849	-87.600863366 Hartree
2	CR(2)S1 s(100.00%)	1.999986774	-9.790805441 Hartree
3	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999982599	-6.170678633 Hartree
4	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999979178	-6.169637444 Hartree
5	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999978633	-6.169320867 Hartree
6	CR(1)O2 s(100.00%)	1.999998396	-19.237325869 Hartree
7	CR(1)O4 s(100.00%)	1.999998417	-19.232386284 Hartree
8	CR(1)O6 s(100.00%)	1.999998744	-19.180537903 Hartree
9	CR(1)O7 s(100.00%)	1.999998793	-19.183127844 Hartree
10	LP(1)O2 s(56.84%)p0.76(43.06%)d0.00(0.10%)	1.975099561	-0.637183720 Hartree
11	LP(2)O2 s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.927387656	-0.381779903 Hartree
12	LP(1)O4 s(57.16%)p0.75(42.75%)d0.00(0.09%)	1.976245585	-0.638532830 Hartree
13	LP(2)O4 s(0.76%)p99.99(99.09%)d0.20(0.15%)	1.937013617	-0.382557548 Hartree
14	LP(1)O6 s(76.71%)p0.30(23.27%)d0.00(0.02%)	1.979616051	-0.684688168 Hartree
15	LP(2)O6 s(0.00%)p1.00(99.65%)d0.00(0.35%)	1.782088199	-0.312673784 Hartree
16	LP(3)O6 s(0.02%)p99.99(99.63%)d22.01(0.35%)	1.761774521	-0.314187764 Hartree
17	LP(1)O7 s(77.22%)p0.29(22.76%)d0.00(0.02%)	1.979374341	-0.696149824 Hartree
18	LP(2)O7 s(0.01%)p99.99(99.66%)d32.52(0.33%)	1.802801001	-0.321328238 Hartree
19	LP(3)O7 s(0.00%)p1.00(99.67%)d0.00(0.33%)	1.773657514	-0.323051379 Hartree
20	BD(1)S1(O2) 1s(20.71%)p3.71(76.76%)d0.12(2.53%)	0.797523864	-0.211420415 Hartree
21	BD(1)O2(S1) 2s(19.73%)p4.06(80.06%)d0.01(0.21%)	1.470449165	-0.511922758 Hartree
22	BD(1)S1(O4) 1s(20.32%)p3.80(77.12%)d0.13(2.56%)	0.813860550	-0.218556826 Hartree
23	BD(1)O4(S1) 4s(18.57%)p4.37(81.23%)d0.01(0.20%)	1.477183612	-0.500552244 Hartree
24	BD(1)S1(O6) 1s(30.17%)p2.26(68.18%)d0.05(1.65%)	0.776384104	-0.129549352 Hartree
25	BD(1)O6(S1) 6s(23.27%)p3.27(76.17%)d0.02(0.56%)	1.351630326	-0.474950681 Hartree
26	BD(1)S1(O7) 1s(28.88%)p2.40(69.28%)d0.06(1.84%)	0.780581239	-0.133104877 Hartree
27	BD(1)O7(S1) 7s(22.75%)p3.37(76.70%)d0.02(0.55%)	1.362643099	-0.477467385 Hartree
28	BD(1)O2(H3) 2s(23.38%)p3.27(76.37%)d0.01(0.25%)	1.517643777	-0.496200197 Hartree
29	BD(1)H3(O2) 3s(100.00%)	0.475913413	0.094714382 Hartree
30	BD(1)O4(H5) 4s(23.47%)p3.25(76.29%)d0.01(0.24%)	1.516184517	-0.492794313 Hartree
31	BD(1)H5(O4) 5s(100.00%)	0.476646955	0.095445219 Hartree
32	RY(1)S1 s(1.57%)p11.38(17.83%)d51.41(80.60%)	0.079563217	0.838543971 Hartree
33	RY(2)S1 s(0.01%)p99.99(17.16%)d99.99(82.83%)	0.076749698	0.739191324 Hartree
34	RY(3)S1 s(0.10%)p99.99(24.53%)d99.99(75.37%)	0.051626280	0.828497161 Hartree
35	RY(4)S1 s(0.24%)p0.87(0.21%)d99.99(99.55%)	0.035300379	0.805850593 Hartree
36	RY(5)S1 s(0.52%)p9.38(4.84%)d99.99(94.64%)	0.018655966	0.743089901 Hartree
37	RY(6)S1 s(0.03%)p99.99(76.55%)d99.99(23.43%)	0.007460410	0.538845790 Hartree
38	RY(7)S1 s(15.55%)p4.14(64.34%)d1.29(20.10%)	0.003362285	0.661499959 Hartree
39	RY(8)S1 s(20.02%)p3.44(68.84%)d0.56(11.15%)	0.000712371	0.597420152 Hartree
40	RY(9)S1 s(73.82%)p0.31(23.04%)d0.04(3.14%)	0.000298219	0.787132655 Hartree
41	RY(10)S1 s(88.07%)p0.13(11.31%)d0.01(0.62%)	0.000165177	3.021557268 Hartree
42	RY(1)O2 s(79.73%)p0.22(17.60%)d0.03(2.68%)	0.002346083	1.574892477 Hartree
43	RY(2)O2 s(0.71%)p99.99(83.16%)d22.69(16.13%)	0.001078121	1.197844689 Hartree
44	RY(3)O2 s(0.34%)p99.99(94.66%)d14.85(5.00%)	0.000582864	0.982335432 Hartree
45	RY(4)O2 s(1.09%)p16.43(17.96%)d74.06(80.95%)	0.000144307	1.741345307 Hartree
46	RY(5)O2 s(7.04%)p4.86(34.23%)d8.34(58.73%)	0.000069949	1.428548313 Hartree
47	RY(6)O2 s(1.40%)p0.14(0.20%)d70.23(98.40%)	0.000053678	1.880851237 Hartree
48	RY(7)O2 s(0.65%)p22.09(14.39%)d99.99(84.96%)	0.000039272	1.632107504 Hartree
49	RY(8)O2 s(18.82%)p1.60(30.10%)d2.71(51.08%)	0.000013535	1.843470454 Hartree
50	RY(9)O2 s(55.24%)p0.02(0.93%)d0.79(43.83%)	0.000006560	3.116015169 Hartree
51	RY(10)O2 s(35.03%)p0.21(7.46%)d1.64(57.51%)	0.000001634	2.461730282 Hartree
52	RY(1)H3 s(100.00%)	0.000502278	0.621825426 Hartree
53	RY(1)O4 s(70.44%)p0.41(28.81%)d0.01(0.74%)	0.002059259	1.613441288 Hartree
54	RY(2)O4 s(1.86%)p41.78(77.55%)d11.10(20.60%)	0.000765818	1.227086813 Hartree
55	RY(3)O4 s(6.61%)p12.41(82.08%)d1.71(11.31%)	0.000563610	1.120210089 Hartree
56	RY(4)O4 s(1.24%)p14.86(18.48%)d64.54(80.27%)	0.000124473	1.635921329 Hartree
57	RY(5)O4 s(0.43%)p41.00(17.50%)d99.99(82.07%)	0.000110265	1.751229487 Hartree
58	RY(6)O4 s(14.35%)p2.56(36.78%)d3.41(48.87%)	0.000052856	1.378845773 Hartree
59	RY(7)O4 s(2.34%)p6.73(15.73%)d35.07(81.94%)	0.000037235	1.612856207 Hartree
60	RY(8)O4 s(7.45%)p2.74(20.40%)d9.69(72.15%)	0.000015242	1.825357519 Hartree
61	RY(9)O4 s(65.63%)p0.03(1.87%)d0.50(32.50%)	0.000006575	3.308884610 Hartree
62	RY(10)O4 s(29.69%)p0.05(1.44%)d2.32(68.87%)	0.000002193	2.437184412 Hartree
63	RY(1)H5 s(100.00%)	0.000732711	0.622068759 Hartree
64	RY(1)O6 s(97.45%)p0.02(1.89%)d0.01(0.67%)	0.001242919	1.774262205 Hartree
65	RY(2)O6 s(0.04%)p99.99(98.19%)d43.62(1.77%)	0.000977807	1.063961612 Hartree
66	RY(3)O6 s(0.69%)p99.99(97.01%)d3.35(2.31%)	0.000454860	1.131311816 Hartree
67	RY(4)O6 s(9.14%)p2.89(26.43%)d7.05(64.42%)	0.000097856	1.841203049 Hartree
68	RY(5)O6 s(4.93%)p2.11(10.38%)d17.17(84.68%)	0.000066573	1.901874543 Hartree
69	RY(6)O6 s(4.36%)p1.35(5.89%)d20.60(89.75%)	0.000046643	1.908913740 Hartree
70	RY(7)O6 s(5.51%)p1.47(8.09%)d15.68(86.40%)	0.000030831	1.864641871 Hartree
71	RY(8)O6 s(38.39%)p0.22(8.27%)d1.39(53.34%)	0.000020468	2.417274918 Hartree
72	RY(9)O6 s(30.50%)p1.12(34.28%)d1.16(35.23%)	0.000006296	2.466116541 Hartree
73	RY(10)O6 s(8.99%)p1.21(10.86%)d8.91(80.14%)	0.000004977	2.012703026 Hartree
74	RY(1)O7 s(96.12%)p0.02(2.22%)d0.02(1.66%)	0.001058365	1.871666079 Hartree
75	RY(2)O7 s(0.08%)p99.99(94.98%)d65.66(4.94%)	0.000543566	1.070579858 Hartree
76	RY(3)O7 s(3.33%)p28.58(95.20%)d0.44(1.47%)	0.000334435	1.133028475 Hartree
77	RY(4)O7 s(4.19%)p7.50(31.40%)d15.38(64.41%)	0.000092535	1.672485654 Hartree
78	RY(5)O7 s(18.57%)p0.12(2.25%)d4.26(79.18%)	0.000065630	2.194166632 Hartree
79	RY(6)O7 s(0.82%)p5.99(4.94%)d99.99(94.24%)	0.000053470	1.749951734 Hartree
80	RY(7)O7 s(1.09%)p4.94(5.38%)d85.79(93.53%)	0.000037897	1.767259634 Hartree
81	RY(8)O7 s(2.39%)p0.16(0.39%)d40.66(97.22%)	0.000022553	1.960365451 Hartree
82	RY(9)O7 s(43.29%)p0.33(14.43%)d0.98(42.28%)	0.000011354	2.304402067 Hartree
83	RY(10)O7 s(30.14%)p1.66(50.03%)d0.66(19.83%)	0.000004397	2.594009313 Hartree

Natural Bond Orbitals

Display Range		- / 83
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)S1	3019	1.999999849	-87.600863366 Hartree
2	CR(2)S1	3020	1.999986774	-9.790805441 Hartree
3	CR(3)S1	3021	1.999982599	-6.170678633 Hartree
4	CR(4)S1	3022	1.999979178	-6.169637444 Hartree
5	CR(5)S1	3023	1.999978633	-6.169320867 Hartree
6	CR(1)O2	3024	1.999998396	-19.237325869 Hartree
7	CR(1)O4	3025	1.999998417	-19.232386284 Hartree
8	CR(1)O6	3026	1.999998744	-19.180537903 Hartree
9	CR(1)O7	3027	1.999998793	-19.183127844 Hartree
10	LP(1)O2	3028	1.975099561	-0.637183720 Hartree
11	LP(2)O2	3029	1.927387656	-0.381779903 Hartree
12	LP(1)O4	3030	1.976245585	-0.638532830 Hartree
13	LP(2)O4	3031	1.937013617	-0.382557548 Hartree
14	LP(1)O6	3032	1.979616051	-0.684688168 Hartree
15	LP(2)O6	3033	1.782088199	-0.312673784 Hartree
16	LP(3)O6	3034	1.761774521	-0.314187764 Hartree
17	LP(1)O7	3035	1.979374341	-0.696149824 Hartree
18	LP(2)O7	3036	1.802801001	-0.321328238 Hartree
19	LP(3)O7	3037	1.773657514	-0.323051379 Hartree
20	BD(1)S1-O2	3038, 3039	1.976076333	-0.799074663 Hartree
21	BD(1)S1-O4	3040, 3041	1.975347828	-0.779035716 Hartree
22	BD(1)S1-O6	3042, 3043	1.977811196	-0.888936267 Hartree
23	BD(1)S1-O7	3044, 3045	1.975791656	-0.881250781 Hartree
24	BD(1)O2-H3	3046, 3047	1.986024508	-0.764193661 Hartree
25	BD(1)O4-H5	3048, 3049	1.986146209	-0.761338063 Hartree
26	BD*(1)S1-O2		0.291896696	0.075731491 Hartree
27	BD*(1)S1-O4		0.315696334	0.059926646 Hartree
28	BD*(1)S1-O6		0.150203235	0.284436234 Hartree
29	BD*(1)S1-O7		0.167432682	0.270678519 Hartree
30	BD*(1)O2-H3		0.007532682	0.362707846 Hartree
31	BD*(1)O4-H5		0.006685263	0.363988969 Hartree
32	RY(1)S1	3050	0.079563217	0.838543971 Hartree
33	RY(2)S1	3051	0.076749698	0.739191324 Hartree
34	RY(3)S1	3052	0.051626280	0.828497161 Hartree
35	RY(4)S1	3053	0.035300379	0.805850593 Hartree
36	RY(5)S1	3054	0.018655966	0.743089901 Hartree
37	RY(6)S1	3055	0.007460410	0.538845790 Hartree
38	RY(7)S1	3056	0.003362285	0.661499959 Hartree
39	RY(8)S1	3057	0.000712371	0.597420152 Hartree
40	RY(9)S1	3058	0.000298219	0.787132655 Hartree
41	RY(10)S1	3059	0.000165177	3.021557268 Hartree
42	RY(1)O2	3060	0.002346083	1.574892477 Hartree
43	RY(2)O2	3061	0.001078121	1.197844689 Hartree
44	RY(3)O2	3062	0.000582864	0.982335432 Hartree
45	RY(4)O2	3063	0.000144307	1.741345307 Hartree
46	RY(5)O2	3064	0.000069949	1.428548313 Hartree
47	RY(6)O2	3065	0.000053678	1.880851237 Hartree
48	RY(7)O2	3066	0.000039272	1.632107504 Hartree
49	RY(8)O2	3067	0.000013535	1.843470454 Hartree
50	RY(9)O2	3068	0.000006560	3.116015169 Hartree
51	RY(10)O2	3069	0.000001634	2.461730282 Hartree
52	RY(1)H3	3070	0.000502278	0.621825426 Hartree
53	RY(1)O4	3071	0.002059259	1.613441288 Hartree
54	RY(2)O4	3072	0.000765818	1.227086813 Hartree
55	RY(3)O4	3073	0.000563610	1.120210089 Hartree
56	RY(4)O4	3074	0.000124473	1.635921329 Hartree
57	RY(5)O4	3075	0.000110265	1.751229487 Hartree
58	RY(6)O4	3076	0.000052856	1.378845773 Hartree
59	RY(7)O4	3077	0.000037235	1.612856207 Hartree
60	RY(8)O4	3078	0.000015242	1.825357519 Hartree
61	RY(9)O4	3079	0.000006575	3.308884610 Hartree
62	RY(10)O4	3080	0.000002193	2.437184412 Hartree
63	RY(1)H5	3081	0.000732711	0.622068759 Hartree
64	RY(1)O6	3082	0.001242919	1.774262205 Hartree
65	RY(2)O6	3083	0.000977807	1.063961612 Hartree
66	RY(3)O6	3084	0.000454860	1.131311816 Hartree
67	RY(4)O6	3085	0.000097856	1.841203049 Hartree
68	RY(5)O6	3086	0.000066573	1.901874543 Hartree
69	RY(6)O6	3087	0.000046643	1.908913740 Hartree
70	RY(7)O6	3088	0.000030831	1.864641871 Hartree
71	RY(8)O6	3089	0.000020468	2.417274918 Hartree
72	RY(9)O6	3090	0.000006296	2.466116541 Hartree
73	RY(10)O6	3091	0.000004977	2.012703026 Hartree
74	RY(1)O7	3092	0.001058365	1.871666079 Hartree
75	RY(2)O7	3093	0.000543566	1.070579858 Hartree
76	RY(3)O7	3094	0.000334435	1.133028475 Hartree
77	RY(4)O7	3095	0.000092535	1.672485654 Hartree
78	RY(5)O7	3096	0.000065630	2.194166632 Hartree
79	RY(6)O7	3097	0.000053470	1.749951734 Hartree
80	RY(7)O7	3098	0.000037897	1.767259634 Hartree
81	RY(8)O7	3099	0.000022553	1.960365451 Hartree
82	RY(9)O7	3100	0.000011354	2.304402067 Hartree
83	RY(10)O7	3101	0.000004397	2.594009313 Hartree

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