WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Stoichiometry	C2H2ClO2(1-)
Symmetry	CS
Basis	6-31G(d)
RHF Energy	-686.237514501 Hartree
MP2 Energy	-686.97969165157 Hartree
Dipole Moment	6.7228 Debye
Server	batch (360995)
CPU time	8.1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.468958
2	C	0.753813
3	O	-0.769354
4	O	-0.795569
5	H	0.227955
6	H	0.227955
7	Cl	-0.175840

Molecular Orbitals

Display Range		- / 83
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-104.80335 Hartree
2	-	2	-20.47987 Hartree
3	-	2	-20.47509 Hartree
4	-	2	-11.32689 Hartree
5	-	2	-11.27480 Hartree
6	-	2	-10.53721 Hartree
7	-	2	-8.00652 Hartree
8	-	2	-8.00356 Hartree
9	-	2	-8.00349 Hartree
10	-	2	-1.34605 Hartree
11	-	2	-1.24639 Hartree
12	-	2	-1.11469 Hartree
13	-	2	-0.91834 Hartree
14	-	2	-0.69947 Hartree
15	-	2	-0.62106 Hartree
16	-	2	-0.61052 Hartree
17	-	2	-0.58535 Hartree
18	-	2	-0.52851 Hartree
19	-	2	-0.51277 Hartree
20	-	2	-0.44250 Hartree
21	-	2	-0.42873 Hartree
22	-	2	-0.38861 Hartree
23	-	2	-0.37486 Hartree
24	-	2	-0.37308 Hartree
25	-	0	0.21663 Hartree
26	-	0	0.23960 Hartree
27	-	0	0.27802 Hartree
28	-	0	0.34432 Hartree
29	-	0	0.42938 Hartree
30	-	0	0.51092 Hartree
31	-	0	0.54238 Hartree
32	-	0	0.59203 Hartree
33	-	0	0.65208 Hartree
34	-	0	0.66518 Hartree
35	-	0	0.72792 Hartree
36	-	0	0.78012 Hartree
37	-	0	0.81344 Hartree
38	-	0	0.85797 Hartree
39	-	0	0.86107 Hartree
40	-	0	0.90501 Hartree
41	-	0	0.96588 Hartree
42	-	0	1.04770 Hartree
43	-	0	1.11645 Hartree
44	-	0	1.13211 Hartree
45	-	0	1.15249 Hartree
46	-	0	1.18137 Hartree
47	-	0	1.19419 Hartree
48	-	0	1.21505 Hartree
49	-	0	1.25620 Hartree
50	-	0	1.27668 Hartree
51	-	0	1.30497 Hartree
52	-	0	1.32506 Hartree
53	-	0	1.40083 Hartree
54	-	0	1.42337 Hartree
55	-	0	1.42784 Hartree
56	-	0	1.58997 Hartree
57	-	0	1.74163 Hartree
58	-	0	1.79095 Hartree
59	-	0	1.81964 Hartree
60	-	0	1.97330 Hartree
61	-	0	2.08259 Hartree
62	-	0	2.11174 Hartree
63	-	0	2.12679 Hartree
64	-	0	2.17540 Hartree
65	-	0	2.20951 Hartree
66	-	0	2.25197 Hartree
67	-	0	2.29498 Hartree
68	-	0	2.34298 Hartree
69	-	0	2.43226 Hartree
70	-	0	2.51243 Hartree
71	-	0	2.57798 Hartree
72	-	0	2.78519 Hartree
73	-	0	2.81140 Hartree
74	-	0	3.09487 Hartree
75	-	0	3.19145 Hartree
76	-	0	3.28414 Hartree
77	-	0	3.34336 Hartree
78	-	0	3.51128 Hartree
79	-	0	4.28822 Hartree
80	-	0	4.50764 Hartree
81	-	0	4.62431 Hartree
82	-	0	4.75531 Hartree
83	-	0	4.87383 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.50076
2	C	0.96854
3	O	-0.89575
4	O	-0.91721
5	H	0.25082
6	H	0.25082
7	Cl	-0.15646

Natural Atomic Orbitals

Display Range		- / 83
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999120891	-11.157464147 Hartree
2	C1 Val(2S)	1.155695349	-0.366530872 Hartree
3	C1 Ryd(3S)	0.000541190	1.449433759 Hartree
4	C1 Ryd(4S)	0.000059450	4.629627332 Hartree
5	C1 Val(2p)	0.864133205	-0.082821471 Hartree
6	C1 Ryd(3p)	0.003643961	0.910633872 Hartree
7	C1 Val(2p)	1.194659107	-0.117115174 Hartree
8	C1 Ryd(3p)	0.001743700	0.834991941 Hartree
9	C1 Val(2p)	1.271774979	-0.113529522 Hartree
10	C1 Ryd(3p)	0.000505468	0.904771920 Hartree
11	C1 Ryd(3d)	0.002125582	2.435417617 Hartree
12	C1 Ryd(3d)	0.000640252	2.055100039 Hartree
13	C1 Ryd(3d)	0.002120046	2.487742497 Hartree
14	C1 Ryd(3d)	0.002066958	2.399314411 Hartree
15	C1 Ryd(3d)	0.001925438	2.357464702 Hartree
16	C2 Cor(1S)	1.999538196	-11.202561740 Hartree
17	C2 Val(2S)	0.754521997	-0.047903610 Hartree
18	C2 Ryd(3S)	0.005478217	1.598525004 Hartree
19	C2 Ryd(4S)	0.000385335	3.626040885 Hartree
20	C2 Val(2p)	0.776685470	0.129273229 Hartree
21	C2 Ryd(3p)	0.019698851	0.930792333 Hartree
22	C2 Val(2p)	0.780185149	0.139645696 Hartree
23	C2 Ryd(3p)	0.019773279	0.951361416 Hartree
24	C2 Val(2p)	0.658552036	0.051751976 Hartree
25	C2 Ryd(3p)	0.004595653	0.816559248 Hartree
26	C2 Ryd(3d)	0.004303474	3.184708536 Hartree
27	C2 Ryd(3d)	0.001930501	2.525984775 Hartree
28	C2 Ryd(3d)	0.002179183	2.561700869 Hartree
29	C2 Ryd(3d)	0.003130848	2.947461999 Hartree
30	C2 Ryd(3d)	0.000497108	2.774374686 Hartree
31	O3 Cor(1S)	1.999786046	-20.222597592 Hartree
32	O3 Val(2S)	1.720028981	-1.088965030 Hartree
33	O3 Ryd(3S)	0.000613394	2.125988136 Hartree
34	O3 Ryd(4S)	0.000095699	3.716231251 Hartree
35	O3 Val(2p)	1.876012486	-0.374891320 Hartree
36	O3 Ryd(3p)	0.001346899	1.531496149 Hartree
37	O3 Val(2p)	1.626675975	-0.354274091 Hartree
38	O3 Ryd(3p)	0.000561631	1.777945861 Hartree
39	O3 Val(2p)	1.652951150	-0.305005015 Hartree
40	O3 Ryd(3p)	0.001165760	1.359587340 Hartree
41	O3 Ryd(3d)	0.004540791	2.498786506 Hartree
42	O3 Ryd(3d)	0.000412695	2.171773631 Hartree
43	O3 Ryd(3d)	0.005078668	2.218939615 Hartree
44	O3 Ryd(3d)	0.005029114	2.559667492 Hartree
45	O3 Ryd(3d)	0.001455552	2.357958452 Hartree
46	O4 Cor(1S)	1.999793029	-20.222167268 Hartree
47	O4 Val(2S)	1.725672251	-1.089576938 Hartree
48	O4 Ryd(3S)	0.000588345	2.090603263 Hartree
49	O4 Ryd(4S)	0.000090165	3.710570203 Hartree
50	O4 Val(2p)	1.629492117	-0.347468406 Hartree
51	O4 Ryd(3p)	0.000549903	1.723609603 Hartree
52	O4 Val(2p)	1.862263570	-0.370258311 Hartree
53	O4 Ryd(3p)	0.001406017	1.518736349 Hartree
54	O4 Val(2p)	1.680330475	-0.310642174 Hartree
55	O4 Ryd(3p)	0.001100375	1.362472962 Hartree
56	O4 Ryd(3d)	0.004559749	2.530471273 Hartree
57	O4 Ryd(3d)	0.004745684	2.216829832 Hartree
58	O4 Ryd(3d)	0.000512884	2.177596417 Hartree
59	O4 Ryd(3d)	0.004679584	2.526364886 Hartree
60	O4 Ryd(3d)	0.001422713	2.382436249 Hartree
61	H5 Val(1S)	0.747720237	0.187299306 Hartree
62	H5 Ryd(2S)	0.001464570	0.780018696 Hartree
63	H6 Val(1S)	0.747720237	0.187299306 Hartree
64	H6 Ryd(2S)	0.001464570	0.780018696 Hartree
65	Cl7 Cor(1S)	1.999999941	-103.407607225 Hartree
66	Cl7 Cor(2S)	1.999844545	-11.648631634 Hartree
67	Cl7 Val(3S)	1.847342642	-1.186869836 Hartree
68	Cl7 Ryd(4S)	0.004005221	0.745585061 Hartree
69	Cl7 Ryd(5S)	0.000010151	4.678139640 Hartree
70	Cl7 Cor(2p)	1.999947019	-7.999186402 Hartree
71	Cl7 Val(3p)	1.371543142	-0.304419503 Hartree
72	Cl7 Ryd(4p)	0.004142744	0.655815679 Hartree
73	Cl7 Cor(2p)	1.999990943	-7.998338723 Hartree
74	Cl7 Val(3p)	1.930570681	-0.430974820 Hartree
75	Cl7 Ryd(4p)	0.002414955	0.688226770 Hartree
76	Cl7 Cor(2p)	1.999994559	-7.998302755 Hartree
77	Cl7 Val(3p)	1.985571397	-0.446085904 Hartree
78	Cl7 Ryd(4p)	0.002417933	0.669599700 Hartree
79	Cl7 Ryd(3d)	0.002030950	1.333038205 Hartree
80	Cl7 Ryd(3d)	0.000763364	1.263887276 Hartree
81	Cl7 Ryd(3d)	0.000125073	1.176526183 Hartree
82	Cl7 Ryd(3d)	0.004012543	1.379449537 Hartree
83	Cl7 Ryd(3d)	0.001730002	1.248220039 Hartree

Natural Hybrid Orbitals

Display Range		- / 83
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(29.43%)p2.39(70.45%)d0.00(0.11%)	1.162926181	-0.174078828 Hartree
2	BD(1)C2(C1) 2s(32.46%)p2.08(67.37%)d0.01(0.17%)	0.921214693	-0.030899580 Hartree
3	BD(1)C1(H5) 1s(26.13%)p2.82(73.74%)d0.01(0.13%)	1.249903578	-0.165121774 Hartree
4	BD(1)H5(C1) 5s(100.00%)	0.747713973	0.189349356 Hartree
5	BD(1)C1(H6) 1s(26.13%)p2.82(73.74%)d0.01(0.13%)	1.249903578	-0.165121774 Hartree
6	BD(1)H6(C1) 6s(100.00%)	0.747713973	0.189349356 Hartree
7	BD(1)C1(Cl7) 1s(18.31%)p4.44(81.36%)d0.02(0.34%)	0.830726960	-0.149678337 Hartree
8	BD(1)Cl7(C1) 7s(18.66%)p4.33(80.81%)d0.03(0.53%)	1.184751799	-0.344369441 Hartree
9	BD(1)C2(O3) 2s(33.92%)p1.94(65.88%)d0.01(0.20%)	0.697831725	0.158126223 Hartree
10	BD(1)O3(C2) 3s(40.47%)p1.46(59.11%)d0.01(0.42%)	1.342986966	-0.536293728 Hartree
11	BD(2)C2(O3) 2s(0.00%)p1.00(99.59%)d0.00(0.41%)	0.659227043	0.051319551 Hartree
12	BD(2)O3(C2) 3s(0.00%)p1.00(99.68%)d0.00(0.32%)	1.658467481	-0.308306167 Hartree
13	BD(1)C2(O4) 2s(33.49%)p1.98(66.32%)d0.01(0.20%)	0.698453205	0.156902233 Hartree
14	BD(1)O4(C2) 4s(39.48%)p1.52(60.11%)d0.01(0.40%)	1.340824416	-0.524688670 Hartree
15	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999117237	-11.157480738 Hartree
16	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999539773	-11.202672373 Hartree
17	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999784034	-20.224162000 Hartree
18	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999791068	-20.223607691 Hartree
19	CR(1)Cl7 s(100.00%)	1.999999941	-103.407607851 Hartree
20	CR(2)Cl7 s(100.00%)p0.00(0.00%)	1.999844169	-11.648961815 Hartree
21	CR(3)Cl7 s(0.00%)p1.00(100.00%)	1.999946986	-7.999152932 Hartree
22	CR(4)Cl7 s(0.00%)p1.00(100.00%)	1.999990926	-7.998352570 Hartree
23	CR(5)Cl7 s(0.00%)p1.00(100.00%)	1.999994551	-7.998315119 Hartree
24	LP(1)O3 s(59.47%)p0.68(40.47%)d0.00(0.05%)	1.978139088	-0.899668911 Hartree
25	LP(2)O3 s(0.00%)p1.00(99.79%)d0.00(0.21%)	1.912569457	-0.380328141 Hartree
26	LP(1)O4 s(60.47%)p0.65(39.49%)d0.00(0.05%)	1.978231837	-0.903620350 Hartree
27	LP(2)O4 s(0.00%)p1.00(99.80%)d0.00(0.20%)	1.909057101	-0.377188516 Hartree
28	LP(3)O4 s(0.00%)p1.00(99.69%)d0.00(0.31%)	1.685622812	-0.314056298 Hartree
29	LP(1)Cl7 s(81.27%)p0.23(18.70%)d0.00(0.03%)	1.997406674	-1.113533766 Hartree
30	LP(2)Cl7 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.986429445	-0.446445436 Hartree
31	LP(3)Cl7 s(0.31%)p99.99(99.68%)d0.03(0.01%)	1.981679170	-0.445526166 Hartree
32	RY*(1)C1 s(0.03%)p99.99(96.88%)d99.99(3.09%)	0.003907066	0.932379664 Hartree
33	RY*(2)C1 s(9.83%)p6.94(68.24%)d2.23(21.93%)	0.001822866	1.218283350 Hartree
34	RY*(3)C1 s(0.00%)p1.00(41.12%)d1.43(58.88%)	0.001122401	1.568472433 Hartree
35	RY*(4)C1 s(23.42%)p0.46(10.76%)d2.81(65.82%)	0.000574528	2.076906517 Hartree
36	RY*(5)C1 s(41.88%)p0.07(2.89%)d1.32(55.23%)	0.000396457	1.985506806 Hartree
37	RY*(6)C1 s(0.00%)p1.00(9.69%)d9.32(90.31%)	0.000191130	2.368191881 Hartree
38	RY*(7)C1 s(24.53%)p0.86(21.10%)d2.22(54.37%)	0.000146559	1.846515206 Hartree
39	RY*(8)C1 s(99.34%)p0.00(0.22%)d0.00(0.44%)	0.000010050	4.596636783 Hartree
40	RY*(9)C1 s(0.00%)p1.00(49.36%)d1.03(50.64%)	0.000005524	1.503310216 Hartree
41	RY*(10)C1 s(0.97%)p0.49(0.47%)d99.99(98.55%)	0.000001460	2.342315499 Hartree
42	RY*(1)C2 s(0.38%)p99.99(98.39%)d3.23(1.23%)	0.026437203	0.982095073 Hartree
43	RY*(2)C2 s(22.27%)p3.07(68.34%)d0.42(9.39%)	0.014957901	1.146827323 Hartree
44	RY*(3)C2 s(0.00%)p1.00(0.66%)d99.99(99.34%)	0.005854485	2.734199626 Hartree
45	RY*(4)C2 s(23.73%)p0.02(0.39%)d3.20(75.88%)	0.002942123	2.961632495 Hartree
46	RY*(5)C2 s(0.00%)p1.00(89.08%)d0.12(10.92%)	0.002160132	0.975797129 Hartree
47	RY*(6)C2 s(0.27%)p5.63(1.51%)d99.99(98.22%)	0.002057436	2.897942796 Hartree
48	RY*(7)C2 s(75.49%)p0.24(18.10%)d0.08(6.41%)	0.000638073	1.478301320 Hartree
49	RY*(8)C2 s(77.82%)p0.18(13.68%)d0.11(8.49%)	0.000119936	3.697283614 Hartree
50	RY*(9)C2 s(0.00%)p1.00(10.67%)d8.37(89.33%)	0.000015712	2.194680562 Hartree
51	RY*(10)C2 s(0.17%)p0.14(0.02%)d99.99(99.80%)	0.000005858	2.786179310 Hartree
52	RY*(1)O3 s(12.17%)p6.51(79.24%)d0.71(8.59%)	0.001804999	1.863438132 Hartree
53	RY*(2)O3 s(0.00%)p1.00(96.65%)d0.03(3.35%)	0.001137555	1.413971327 Hartree
54	RY*(3)O3 s(57.67%)p0.59(34.16%)d0.14(8.17%)	0.000604055	2.230214496 Hartree
55	RY*(4)O3 s(28.91%)p0.44(12.62%)d2.02(58.48%)	0.000137947	2.938704425 Hartree
56	RY*(5)O3 s(54.59%)p0.60(32.92%)d0.23(12.49%)	0.000076997	1.709906628 Hartree
57	RY*(6)O3 s(9.53%)p0.88(8.41%)d8.61(82.07%)	0.000032975	2.217237598 Hartree
58	RY*(7)O3 s(0.00%)p1.00(0.72%)d99.99(99.28%)	0.000000189	2.173743865 Hartree
59	RY*(8)O3 s(0.00%)p1.00(2.95%)d32.87(97.05%)	0.000003048	2.165886545 Hartree
60	RY*(9)O3 s(36.13%)p0.80(29.02%)d0.96(34.85%)	0.000007286	3.404226387 Hartree
61	RY*(10)O3 s(1.06%)p4.00(4.25%)d89.02(94.68%)	0.000002764	2.204070927 Hartree
62	RY*(1)O4 s(5.04%)p17.40(87.67%)d1.45(7.29%)	0.001732373	1.730868122 Hartree
63	RY*(2)O4 s(0.00%)p1.00(96.77%)d0.03(3.23%)	0.001056291	1.412886245 Hartree
64	RY*(3)O4 s(71.81%)p0.28(19.92%)d0.12(8.27%)	0.000649278	2.333520782 Hartree
65	RY*(4)O4 s(38.11%)p0.25(9.40%)d1.38(52.49%)	0.000113478	2.944630333 Hartree
66	RY*(5)O4 s(38.16%)p1.21(46.35%)d0.41(15.49%)	0.000074921	1.521986298 Hartree
67	RY*(6)O4 s(2.68%)p2.77(7.41%)d33.59(89.91%)	0.000029277	2.206827168 Hartree
68	RY*(7)O4 s(0.00%)p1.00(2.84%)d34.21(97.16%)	0.000008611	2.166616321 Hartree
69	RY*(8)O4 s(0.00%)p1.00(0.70%)d99.99(99.30%)	0.000001705	2.180810770 Hartree
70	RY*(9)O4 s(39.85%)p0.24(9.76%)d1.26(50.39%)	0.000008710	3.264077256 Hartree
71	RY*(10)O4 s(4.40%)p4.56(20.09%)d17.15(75.51%)	0.000004984	2.480516172 Hartree
72	RY*(1)H5 s(100.00%)	0.001470835	0.777968646 Hartree
73	RY*(1)H6 s(100.00%)	0.001470835	0.777968646 Hartree
74	RY*(1)Cl7 s(10.62%)p6.60(70.10%)d1.82(19.28%)	0.002769944	0.777443970 Hartree
75	RY*(2)Cl7 s(0.00%)p1.00(69.49%)d0.44(30.51%)	0.002414869	0.789695872 Hartree
76	RY*(3)Cl7 s(40.55%)p1.09(44.10%)d0.38(15.34%)	0.000986413	0.750748818 Hartree
77	RY*(4)Cl7 s(8.42%)p4.82(40.59%)d6.06(50.99%)	0.000149001	0.983794750 Hartree
78	RY*(5)Cl7 s(6.01%)p0.28(1.71%)d15.34(92.28%)	0.000054046	1.453370595 Hartree
79	RY*(6)Cl7 s(0.00%)p1.00(23.27%)d3.30(76.73%)	0.000029612	1.167511060 Hartree
80	RY*(7)Cl7 s(33.34%)p1.12(37.50%)d0.87(29.16%)	0.000001793	0.862397153 Hartree
81	RY*(8)Cl7 s(0.00%)p1.00(7.25%)d12.79(92.75%)	0.000003849	1.153178124 Hartree
82	RY*(9)Cl7 s(99.30%)p0.01(0.60%)d0.00(0.09%)	0.000000820	4.680806713 Hartree
83	RY*(10)Cl7 s(1.51%)p4.12(6.21%)d61.30(92.29%)	0.000003798	1.201389330 Hartree

Natural Bond Orbitals

Display Range		- / 83
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	86, 87	1.993490127	-0.811355859 Hartree
2	BD(1)C1-H5	88, 89	1.985476269	-0.704302033 Hartree
3	BD(1)C1-H6	90, 91	1.985476269	-0.704302033 Hartree
4	BD(1)C1-Cl7	92, 93	1.993983431	-0.843928927 Hartree
5	BD(1)C2-O3	94, 95	1.998464869	-1.261729737 Hartree
6	BD(2)C2-O3	96, 97	1.994703711	-0.465373233 Hartree
7	BD(1)C2-O4	98, 99	1.995789033	-1.238254663 Hartree
8	CR(1)C1	100	1.999117237	-11.157480738 Hartree
9	CR(1)C2	101	1.999539773	-11.202672373 Hartree
10	CR(1)O3	102	1.999784034	-20.224162000 Hartree
11	CR(1)O4	103	1.999791068	-20.223607691 Hartree
12	CR(1)Cl7	104	1.999999941	-103.407607851 Hartree
13	CR(2)Cl7	105	1.999844169	-11.648961815 Hartree
14	CR(3)Cl7	106	1.999946986	-7.999152932 Hartree
15	CR(4)Cl7	107	1.999990926	-7.998352570 Hartree
16	CR(5)Cl7	108	1.999994551	-7.998315119 Hartree
17	LP(1)O3	109	1.978139088	-0.899668911 Hartree
18	LP(2)O3	110	1.912569457	-0.380328141 Hartree
19	LP(1)O4	111	1.978231837	-0.903620350 Hartree
20	LP(2)O4	112	1.909057101	-0.377188516 Hartree
21	LP(3)O4	113	1.685622812	-0.314056298 Hartree
22	LP(1)Cl7	114	1.997406674	-1.113533766 Hartree
23	LP(2)Cl7	115	1.986429445	-0.446445436 Hartree
24	LP(3)Cl7	116	1.981679170	-0.445526166 Hartree
25	RY*(1)C1	117	0.003907066	0.932379664 Hartree
26	RY*(2)C1	118	0.001822866	1.218283350 Hartree
27	RY*(3)C1	119	0.001122401	1.568472433 Hartree
28	RY*(4)C1	120	0.000574528	2.076906517 Hartree
29	RY*(5)C1	121	0.000396457	1.985506806 Hartree
30	RY*(6)C1	122	0.000191130	2.368191881 Hartree
31	RY*(7)C1	123	0.000146559	1.846515206 Hartree
32	RY*(8)C1	124	0.000010050	4.596636783 Hartree
33	RY*(9)C1	125	0.000005524	1.503310216 Hartree
34	RY*(10)C1	126	0.000001460	2.342315499 Hartree
35	RY*(1)C2	127	0.026437203	0.982095073 Hartree
36	RY*(2)C2	128	0.014957901	1.146827323 Hartree
37	RY*(3)C2	129	0.005854485	2.734199626 Hartree
38	RY*(4)C2	130	0.002942123	2.961632495 Hartree
39	RY*(5)C2	131	0.002160132	0.975797129 Hartree
40	RY*(6)C2	132	0.002057436	2.897942796 Hartree
41	RY*(7)C2	133	0.000638073	1.478301320 Hartree
42	RY*(8)C2	134	0.000119936	3.697283614 Hartree
43	RY*(9)C2	135	0.000015712	2.194680562 Hartree
44	RY*(10)C2	136	0.000005858	2.786179310 Hartree
45	RY*(1)O3	137	0.001804999	1.863438132 Hartree
46	RY*(2)O3	138	0.001137555	1.413971327 Hartree
47	RY*(3)O3	139	0.000604055	2.230214496 Hartree
48	RY*(4)O3	140	0.000137947	2.938704425 Hartree
49	RY*(5)O3	141	0.000076997	1.709906628 Hartree
50	RY*(6)O3	142	0.000032975	2.217237598 Hartree
51	RY*(7)O3	143	0.000000189	2.173743865 Hartree
52	RY*(8)O3	144	0.000003048	2.165886545 Hartree
53	RY*(9)O3	145	0.000007286	3.404226387 Hartree
54	RY*(10)O3	146	0.000002764	2.204070927 Hartree
55	RY*(1)O4	147	0.001732373	1.730868122 Hartree
56	RY*(2)O4	148	0.001056291	1.412886245 Hartree
57	RY*(3)O4	149	0.000649278	2.333520782 Hartree
58	RY*(4)O4	150	0.000113478	2.944630333 Hartree
59	RY*(5)O4	151	0.000074921	1.521986298 Hartree
60	RY*(6)O4	152	0.000029277	2.206827168 Hartree
61	RY*(7)O4	153	0.000008611	2.166616321 Hartree
62	RY*(8)O4	154	0.000001705	2.180810770 Hartree
63	RY*(9)O4	155	0.000008710	3.264077256 Hartree
64	RY*(10)O4	156	0.000004984	2.480516172 Hartree
65	RY*(1)H5	157	0.001470835	0.777968646 Hartree
66	RY*(1)H6	158	0.001470835	0.777968646 Hartree
67	RY*(1)Cl7	159	0.002769944	0.777443970 Hartree
68	RY*(2)Cl7	160	0.002414869	0.789695872 Hartree
69	RY*(3)Cl7	161	0.000986413	0.750748818 Hartree
70	RY*(4)Cl7	162	0.000149001	0.983794750 Hartree
71	RY*(5)Cl7	163	0.000054046	1.453370595 Hartree
72	RY*(6)Cl7	164	0.000029612	1.167511060 Hartree
73	RY*(7)Cl7	165	0.000001793	0.862397153 Hartree
74	RY*(8)Cl7	166	0.000003849	1.153178124 Hartree
75	RY*(9)Cl7	167	0.000000820	4.680806713 Hartree
76	RY*(10)Cl7	168	0.000003798	1.201389330 Hartree
77	BD*(1)C1-C2		0.090650746	0.606377451 Hartree
78	BD*(1)C1-H5		0.012141282	0.728529615 Hartree
79	BD*(1)C1-H6		0.012141282	0.728529615 Hartree
80	BD*(1)C1-Cl7		0.021495329	0.349881149 Hartree
81	BD*(1)C2-O3		0.042353822	0.883562232 Hartree
82	BD*(2)C2-O3		0.322990813	0.208386616 Hartree
83	BD*(1)C2-O4		0.043488588	0.870468226 Hartree

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