WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C3H5ClO
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-652.761536481 Hartree
Dipole Moment	3.0069 Debye
Server	batch (116103)
CPU time	7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.446070
2	C	-0.331963
3	C	0.314473
4	O	-0.338705
5	Cl	-0.088894
6	H	0.195554
7	H	0.195554
8	H	0.157958
9	H	0.171047
10	H	0.171047

Molecular Orbitals

Display Range		- / 89
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.54218 Hartree
2	-	2	-19.19103 Hartree
3	-	2	-10.34433 Hartree
4	-	2	-10.22983 Hartree
5	-	2	-10.19978 Hartree
6	-	2	-9.45986 Hartree
7	-	2	-7.22272 Hartree
8	-	2	-7.21492 Hartree
9	-	2	-7.21377 Hartree
10	-	2	-1.09929 Hartree
11	-	2	-0.84649 Hartree
12	-	2	-0.79831 Hartree
13	-	2	-0.67539 Hartree
14	-	2	-0.55371 Hartree
15	-	2	-0.50021 Hartree
16	-	2	-0.49374 Hartree
17	-	2	-0.47004 Hartree
18	-	2	-0.42261 Hartree
19	-	2	-0.40651 Hartree
20	-	2	-0.39200 Hartree
21	-	2	-0.37410 Hartree
22	-	2	-0.32086 Hartree
23	-	2	-0.31695 Hartree
24	-	2	-0.29791 Hartree
25	-	0	-0.03830 Hartree
26	-	0	0.01699 Hartree
27	-	0	0.08272 Hartree
28	-	0	0.13263 Hartree
29	-	0	0.13282 Hartree
30	-	0	0.15572 Hartree
31	-	0	0.17664 Hartree
32	-	0	0.19988 Hartree
33	-	0	0.24531 Hartree
34	-	0	0.27426 Hartree
35	-	0	0.38398 Hartree
36	-	0	0.42203 Hartree
37	-	0	0.45487 Hartree
38	-	0	0.45661 Hartree
39	-	0	0.50729 Hartree
40	-	0	0.52827 Hartree
41	-	0	0.55437 Hartree
42	-	0	0.55752 Hartree
43	-	0	0.58450 Hartree
44	-	0	0.67527 Hartree
45	-	0	0.69723 Hartree
46	-	0	0.70037 Hartree
47	-	0	0.75181 Hartree
48	-	0	0.82871 Hartree
49	-	0	0.84235 Hartree
50	-	0	0.85679 Hartree
51	-	0	0.86822 Hartree
52	-	0	0.86969 Hartree
53	-	0	0.88667 Hartree
54	-	0	0.89226 Hartree
55	-	0	0.90970 Hartree
56	-	0	0.93828 Hartree
57	-	0	0.96395 Hartree
58	-	0	1.00570 Hartree
59	-	0	1.04166 Hartree
60	-	0	1.05512 Hartree
61	-	0	1.11254 Hartree
62	-	0	1.19732 Hartree
63	-	0	1.35718 Hartree
64	-	0	1.51323 Hartree
65	-	0	1.53388 Hartree
66	-	0	1.55167 Hartree
67	-	0	1.67262 Hartree
68	-	0	1.73703 Hartree
69	-	0	1.75142 Hartree
70	-	0	1.78193 Hartree
71	-	0	1.89502 Hartree
72	-	0	1.92363 Hartree
73	-	0	1.94006 Hartree
74	-	0	2.06978 Hartree
75	-	0	2.08479 Hartree
76	-	0	2.26481 Hartree
77	-	0	2.28315 Hartree
78	-	0	2.30469 Hartree
79	-	0	2.37878 Hartree
80	-	0	2.42668 Hartree
81	-	0	2.58614 Hartree
82	-	0	2.66761 Hartree
83	-	0	2.84539 Hartree
84	-	0	2.95999 Hartree
85	-	0	3.90654 Hartree
86	-	0	4.04648 Hartree
87	-	0	4.21642 Hartree
88	-	0	4.29927 Hartree
89	-	0	4.44734 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.68185
2	C	-0.56474
3	C	0.56757
4	O	-0.47554
5	Cl	-0.12704
6	H	0.27563
7	H	0.27563
8	H	0.24287
9	H	0.24373
10	H	0.24373

Natural Atomic Orbitals

Display Range		- / 89
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997144	-10.199754804 Hartree
2	C1 Val(2s)	1.109260761	-0.206009619 Hartree
3	C1 Ryd(3s)	0.000393761	1.223733848 Hartree
4	C1 Ryd(4s)	0.000023958	4.226396487 Hartree
5	C1 Val(2p)	1.058229075	-0.073796395 Hartree
6	C1 Ryd(3p)	0.001325546	0.548359029 Hartree
7	C1 Val(2p)	1.247794952	-0.099881621 Hartree
8	C1 Ryd(3p)	0.002694290	0.679221254 Hartree
9	C1 Val(2p)	1.256501067	-0.101115051 Hartree
10	C1 Ryd(3p)	0.001561336	0.622815529 Hartree
11	C1 Ryd(3d)	0.000741169	1.993222387 Hartree
12	C1 Ryd(3d)	0.000367192	1.874945607 Hartree
13	C1 Ryd(3d)	0.001201430	2.067416793 Hartree
14	C1 Ryd(3d)	0.000748987	2.090798518 Hartree
15	C1 Ryd(3d)	0.001009523	2.071046813 Hartree
16	C2 Cor(1s)	1.999996998	-10.229804383 Hartree
17	C2 Val(2s)	1.075753820	-0.215934182 Hartree
18	C2 Ryd(3s)	0.000742648	1.374273894 Hartree
19	C2 Ryd(4s)	0.000052617	4.275378233 Hartree
20	C2 Val(2p)	1.081383721	-0.096260037 Hartree
21	C2 Ryd(3p)	0.002430364	0.627291767 Hartree
22	C2 Val(2p)	1.133997751	-0.114512467 Hartree
23	C2 Ryd(3p)	0.000833140	0.568099627 Hartree
24	C2 Val(2p)	1.263585260	-0.128832231 Hartree
25	C2 Ryd(3p)	0.001621830	0.734749295 Hartree
26	C2 Ryd(3d)	0.001101959	2.072842403 Hartree
27	C2 Ryd(3d)	0.000883223	1.881410683 Hartree
28	C2 Ryd(3d)	0.000953673	2.056827547 Hartree
29	C2 Ryd(3d)	0.000550649	2.141755870 Hartree
30	C2 Ryd(3d)	0.000850119	2.073814036 Hartree
31	C3 Cor(1s)	1.999996807	-10.344304066 Hartree
32	C3 Val(2s)	0.910553848	-0.215628520 Hartree
33	C3 Ryd(3s)	0.006472718	1.094073312 Hartree
34	C3 Ryd(4s)	0.000175628	3.782314717 Hartree
35	C3 Val(2p)	0.877698224	-0.125341662 Hartree
36	C3 Ryd(3p)	0.006344134	0.793629497 Hartree
37	C3 Val(2p)	0.838319136	0.009619946 Hartree
38	C3 Ryd(3p)	0.022792451	0.663640713 Hartree
39	C3 Val(2p)	0.757566706	-0.166692997 Hartree
40	C3 Ryd(3p)	0.002352933	0.561477839 Hartree
41	C3 Ryd(3d)	0.002938816	2.323274141 Hartree
42	C3 Ryd(3d)	0.000900677	1.782303772 Hartree
43	C3 Ryd(3d)	0.001951758	2.090337873 Hartree
44	C3 Ryd(3d)	0.003602335	2.272757541 Hartree
45	C3 Ryd(3d)	0.000763868	2.065630735 Hartree
46	O4 Cor(1s)	1.999998928	-19.190850718 Hartree
47	O4 Val(2s)	1.689273178	-0.702693070 Hartree
48	O4 Ryd(3s)	0.000949192	1.766505646 Hartree
49	O4 Ryd(4s)	0.000015961	3.533240229 Hartree
50	O4 Val(2p)	1.740802774	-0.297468469 Hartree
51	O4 Ryd(3p)	0.002449011	1.130794936 Hartree
52	O4 Val(2p)	1.655688969	-0.334941538 Hartree
53	O4 Ryd(3p)	0.000395837	1.178882218 Hartree
54	O4 Val(2p)	1.369277414	-0.282337558 Hartree
55	O4 Ryd(3p)	0.000665941	0.984039889 Hartree
56	O4 Ryd(3d)	0.004932525	2.181791688 Hartree
57	O4 Ryd(3d)	0.000524121	1.800778089 Hartree
58	O4 Ryd(3d)	0.004189871	1.928391259 Hartree
59	O4 Ryd(3d)	0.004779372	2.243532435 Hartree
60	O4 Ryd(3d)	0.001592575	1.995689556 Hartree
61	Cl5 Cor(1s)	1.999999994	-101.434082366 Hartree
62	Cl5 Cor(2s)	1.999996366	-9.567652535 Hartree
63	Cl5 Val(3s)	1.888860280	-0.736379828 Hartree
64	Cl5 Ryd(4s)	0.001833719	0.591046338 Hartree
65	Cl5 Ryd(5s)	0.000004607	4.229137426 Hartree
66	Cl5 Cor(2p)	1.999989635	-7.222479818 Hartree
67	Cl5 Val(3p)	1.365796572	-0.275761860 Hartree
68	Cl5 Ryd(4p)	0.002845446	0.470686042 Hartree
69	Cl5 Cor(2p)	1.999996630	-7.213935412 Hartree
70	Cl5 Val(3p)	1.954548372	-0.311537036 Hartree
71	Cl5 Ryd(4p)	0.000752719	0.492342198 Hartree
72	Cl5 Cor(2p)	1.999998052	-7.214893990 Hartree
73	Cl5 Val(3p)	1.904373954	-0.314348638 Hartree
74	Cl5 Ryd(4p)	0.000594765	0.484791344 Hartree
75	Cl5 Ryd(3d)	0.001309893	1.087655948 Hartree
76	Cl5 Ryd(3d)	0.001210507	0.921900668 Hartree
77	Cl5 Ryd(3d)	0.000053244	0.875301518 Hartree
78	Cl5 Ryd(3d)	0.003659630	1.096266111 Hartree
79	Cl5 Ryd(3d)	0.001220168	0.948940668 Hartree
80	H6 Val(1s)	0.723150995	0.077522565 Hartree
81	H6 Ryd(2s)	0.001217667	0.629295632 Hartree
82	H7 Val(1s)	0.723150995	0.077522565 Hartree
83	H7 Ryd(2s)	0.001217667	0.629295632 Hartree
84	H8 Val(1s)	0.756425094	0.086536148 Hartree
85	H8 Ryd(2s)	0.000700858	0.637211162 Hartree
86	H9 Val(1s)	0.755290603	0.092262302 Hartree
87	H9 Ryd(2s)	0.000978645	0.645461388 Hartree
88	H10 Val(1s)	0.755290603	0.092262302 Hartree
89	H10 Ryd(2s)	0.000978645	0.645461388 Hartree

Natural Hybrid Orbitals

Display Range		- / 89
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997144	-10.199754804 Hartree
2	CR(1)C2 s(100.00%)	1.999996998	-10.229804383 Hartree
3	CR(1)C3 s(100.00%)	1.999996807	-10.344304066 Hartree
4	CR(1)O4 s(100.00%)	1.999998928	-19.190850718 Hartree
5	CR(1)Cl5 s(100.00%)	1.999999994	-101.434082366 Hartree
6	CR(2)Cl5 s(100.00%)	1.999996366	-9.567652535 Hartree
7	CR(3)Cl5 s(0.00%)p1.00(100.00%)	1.999989635	-7.222479818 Hartree
8	CR(4)Cl5 s(0.00%)p1.00(100.00%)	1.999996630	-7.213935412 Hartree
9	CR(5)Cl5 s(0.00%)p1.00(100.00%)	1.999998052	-7.214893990 Hartree
10	LP(1)O4 s(54.19%)p0.84(45.74%)d0.00(0.07%)	1.974960034	-0.570403734 Hartree
11	LP(2)O4 s(0.59%)p99.99(99.16%)d0.41(0.24%)	1.775202898	-0.297771565 Hartree
12	LP(1)Cl5 s(85.65%)p0.17(14.34%)d0.00(0.01%)	1.994513894	-0.699695425 Hartree
13	LP(2)Cl5 s(0.23%)p99.99(99.75%)d0.09(0.02%)	1.973202161	-0.314137294 Hartree
14	LP(3)Cl5 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.905442878	-0.314460417 Hartree
15	BD(1)C1(C2) 1s(27.60%)p2.62(72.35%)d0.00(0.06%)	0.959417232	-0.077536948 Hartree
16	BD(1)C2(C1) 2s(29.13%)p2.43(70.83%)d0.00(0.04%)	1.032756185	-0.106110629 Hartree
17	BD(1)C1(H8) 1s(24.00%)p3.16(75.92%)d0.00(0.09%)	1.234376976	-0.127782685 Hartree
18	BD(1)H8(C1) 8s(100.00%)	0.756425024	0.086714182 Hartree
19	BD(1)C1(H9) 1s(24.20%)p3.13(75.71%)d0.00(0.08%)	1.241441494	-0.128671167 Hartree
20	BD(1)H9(C1) 9s(100.00%)	0.755289865	0.092844213 Hartree
21	BD(1)C1(H10) 1s(24.20%)p3.13(75.71%)d0.00(0.08%)	1.241441494	-0.128671167 Hartree
22	BD(1)H10(C1) 10s(100.00%)	0.755289865	0.092844213 Hartree
23	BD(1)C2(C3) 2s(24.45%)p3.09(75.47%)d0.00(0.07%)	1.022874902	-0.121331895 Hartree
24	BD(1)C3(C2) 3s(43.88%)p1.28(56.06%)d0.00(0.06%)	1.023942014	-0.139412700 Hartree
25	BD(1)C2(H6) 2s(23.22%)p3.30(76.70%)d0.00(0.08%)	1.251725157	-0.155394652 Hartree
26	BD(1)H6(C2) 6s(100.00%)	0.723147502	0.078823202 Hartree
27	BD(1)C2(H7) 2s(23.22%)p3.30(76.70%)d0.00(0.08%)	1.251725157	-0.155394652 Hartree
28	BD(1)H7(C2) 7s(100.00%)	0.723147502	0.078823202 Hartree
29	BD(1)C3(O4) 3s(33.51%)p1.98(66.32%)d0.00(0.17%)	0.671219517	0.076770054 Hartree
30	BD(1)O4(C3) 4s(45.20%)p1.20(54.40%)d0.01(0.40%)	1.347732256	-0.463808194 Hartree
31	BD(2)C3(O4) 3s(0.00%)p1.00(99.75%)d0.00(0.25%)	0.758414718	-0.160946970 Hartree
32	BD(2)O4(C3) 4s(0.00%)p1.00(99.66%)d0.00(0.34%)	1.374038168	-0.282582462 Hartree
33	BD(1)C3(Cl5) 3s(22.64%)p3.41(77.12%)d0.01(0.23%)	0.938850006	-0.226151676 Hartree
34	BD(1)Cl5(C3) 5s(14.22%)p6.00(85.36%)d0.03(0.42%)	1.249374978	-0.297316797 Hartree
35	RY(1)C1 s(3.79%)p24.66(93.49%)d0.72(2.71%)	0.003064637	0.771747240 Hartree
36	RY(2)C1 s(0.00%)p1.00(87.97%)d0.14(12.03%)	0.001687347	0.831010632 Hartree
37	RY(3)C1 s(6.87%)p9.53(65.42%)d4.03(27.71%)	0.000200037	1.035292210 Hartree
38	RY(4)C1 s(67.69%)p0.22(14.62%)d0.26(17.70%)	0.000142328	1.533885595 Hartree
39	RY(5)C1 s(10.08%)p2.16(21.80%)d6.76(68.12%)	0.000072202	1.681936966 Hartree
40	RY(6)C1 s(0.00%)p1.00(0.70%)d99.99(99.30%)	0.000003955	1.911200091 Hartree
41	RY(7)C1 s(28.79%)p0.06(1.75%)d2.41(69.45%)	0.000003395	2.279688008 Hartree
42	RY(8)C1 s(68.02%)p0.03(2.21%)d0.44(29.77%)	0.000000539	3.319043660 Hartree
43	RY(9)C1 s(0.00%)p1.00(11.45%)d7.74(88.55%)	0.000001279	1.818286144 Hartree
44	RY(10)C1 s(14.77%)p0.06(0.89%)d5.71(84.34%)	0.000000133	2.197724999 Hartree
45	RY(1)C2 s(3.32%)p29.04(96.30%)d0.12(0.39%)	0.002224443	0.673570676 Hartree
46	RY(2)C2 s(0.00%)p1.00(79.48%)d0.26(20.52%)	0.001691563	1.120031312 Hartree
47	RY(3)C2 s(1.15%)p46.48(53.42%)d39.54(45.44%)	0.000923772	1.252780038 Hartree
48	RY(4)C2 s(84.00%)p0.08(6.78%)d0.11(9.22%)	0.000423454	1.518624549 Hartree
49	RY(5)C2 s(6.79%)p0.53(3.60%)d13.19(89.61%)	0.000169561	2.169429521 Hartree
50	RY(6)C2 s(0.00%)p1.00(0.88%)d99.99(99.12%)	0.000145166	1.789042114 Hartree
51	RY(7)C2 s(30.63%)p1.01(30.80%)d1.26(38.57%)	0.000051822	2.249770715 Hartree
52	RY(8)C2 s(57.62%)p0.11(6.59%)d0.62(35.79%)	0.000015829	3.003771249 Hartree
53	RY(9)C2 s(0.00%)p1.00(19.75%)d4.06(80.25%)	0.000011845	1.759770287 Hartree
54	RY(10)C2 s(16.47%)p0.16(2.71%)d4.91(80.82%)	0.000001918	2.252345804 Hartree
55	RY(1)C3 s(11.79%)p7.39(87.18%)d0.09(1.02%)	0.024012794	0.683717550 Hartree
56	RY(2)C3 s(11.78%)p0.64(7.57%)d6.85(80.65%)	0.005981872	2.010380089 Hartree
57	RY(3)C3 s(2.73%)p30.77(84.02%)d4.85(13.25%)	0.004468781	1.001853713 Hartree
58	RY(4)C3 s(0.00%)p1.00(65.46%)d0.53(34.54%)	0.003025518	1.006690552 Hartree
59	RY(5)C3 s(0.00%)p1.00(15.03%)d5.65(84.97%)	0.001327139	1.862223018 Hartree
60	RY(6)C3 s(25.81%)p0.23(6.04%)d2.64(68.16%)	0.000887434	1.906157308 Hartree
61	RY(7)C3 s(74.30%)p0.10(7.28%)d0.25(18.43%)	0.000261704	1.921537018 Hartree
62	RY(8)C3 s(62.89%)p0.13(7.90%)d0.46(29.21%)	0.000035357	3.221049335 Hartree
63	RY(9)C3 s(0.00%)p1.00(19.76%)d4.06(80.24%)	0.000004698	1.559459887 Hartree
64	RY(10)C3 s(10.68%)p0.05(0.50%)d8.32(88.83%)	0.000001680	2.208069731 Hartree
65	RY(1)O4 s(0.40%)p99.99(99.39%)d0.54(0.22%)	0.002466283	1.119634243 Hartree
66	RY(2)O4 s(0.00%)p1.00(98.35%)d0.02(1.65%)	0.000608765	0.985105942 Hartree
67	RY(3)O4 s(91.43%)p0.05(4.18%)d0.05(4.39%)	0.000374435	1.704824883 Hartree
68	RY(4)O4 s(6.58%)p6.32(41.55%)d7.89(51.88%)	0.000100761	1.771887736 Hartree
69	RY(5)O4 s(0.55%)p2.76(1.51%)d99.99(97.95%)	0.000026525	2.059531567 Hartree
70	RY(6)O4 s(49.28%)p0.65(31.99%)d0.38(18.74%)	0.000013666	2.052325861 Hartree
71	RY(7)O4 s(0.00%)p1.00(0.62%)d99.99(99.38%)	0.000009378	1.814225418 Hartree
72	RY(8)O4 s(0.00%)p1.00(1.37%)d72.10(98.63%)	0.000001035	1.914122780 Hartree
73	RY(9)O4 s(49.22%)p0.41(20.35%)d0.62(30.43%)	0.000001778	3.507286320 Hartree
74	RY(10)O4 s(2.56%)p0.68(1.75%)d37.32(95.69%)	0.000000760	1.811826515 Hartree
75	RY(1)Cl5 s(16.53%)p3.15(52.02%)d1.90(31.45%)	0.002698777	0.552092860 Hartree
76	RY(2)Cl5 s(0.26%)p99.99(40.33%)d99.99(59.41%)	0.000951144	0.749891747 Hartree
77	RY(3)Cl5 s(0.00%)p1.00(34.51%)d1.90(65.49%)	0.000760440	0.709671620 Hartree
78	RY(4)Cl5 s(12.15%)p3.36(40.81%)d3.87(47.04%)	0.000038753	0.858334150 Hartree
79	RY(5)Cl5 s(10.01%)p2.76(27.65%)d6.23(62.34%)	0.000027405	1.064688881 Hartree
80	RY(6)Cl5 s(0.00%)p1.00(10.18%)d8.83(89.82%)	0.000027339	0.849966426 Hartree
81	RY(7)Cl5 s(49.71%)p0.16(7.82%)d0.85(42.47%)	0.000023445	0.717108013 Hartree
82	RY(8)Cl5 s(0.00%)p1.00(55.36%)d0.81(44.64%)	0.000001813	0.722467263 Hartree
83	RY(9)Cl5 s(99.30%)p0.00(0.31%)d0.00(0.38%)	0.000000136	4.211430083 Hartree
84	RY(10)Cl5 s(11.95%)p2.64(31.59%)d4.73(56.46%)	0.000000710	0.749999790 Hartree
85	RY(1)H6 s(100.00%)	0.001221160	0.627994994 Hartree
86	RY(1)H7 s(100.00%)	0.001221160	0.627994994 Hartree
87	RY(1)H8 s(100.00%)	0.000700928	0.637033128 Hartree
88	RY(1)H9 s(100.00%)	0.000979383	0.644879477 Hartree
89	RY(1)H10 s(100.00%)	0.000979383	0.644879477 Hartree

Natural Bond Orbitals

Display Range		- / 89
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1219	1.999997144	-10.199754804 Hartree
2	CR(1)C2	1220	1.999996998	-10.229804383 Hartree
3	CR(1)C3	1221	1.999996807	-10.344304066 Hartree
4	CR(1)O4	1222	1.999998928	-19.190850718 Hartree
5	CR(1)Cl5	1223	1.999999994	-101.434082366 Hartree
6	CR(2)Cl5	1224	1.999996366	-9.567652535 Hartree
7	CR(3)Cl5	1225	1.999989635	-7.222479818 Hartree
8	CR(4)Cl5	1226	1.999996630	-7.213935412 Hartree
9	CR(5)Cl5	1227	1.999998052	-7.214893990 Hartree
10	LP(1)O4	1228	1.974960034	-0.570403734 Hartree
11	LP(2)O4	1229	1.775202898	-0.297771565 Hartree
12	LP(1)Cl5	1230	1.994513894	-0.699695425 Hartree
13	LP(2)Cl5	1231	1.973202161	-0.314137294 Hartree
14	LP(3)Cl5	1232	1.905442878	-0.314460417 Hartree
15	BD(1)C1-C2	1233, 1234	1.982849585	-0.547025368 Hartree
16	BD(1)C1-H8	1235, 1236	1.986166737	-0.483037902 Hartree
17	BD(1)C1-H9	1237, 1238	1.990477478	-0.481438734 Hartree
18	BD(1)C1-H10	1239, 1240	1.990477478	-0.481438734 Hartree
19	BD(1)C2-C3	1241, 1242	1.987769315	-0.616425250 Hartree
20	BD(1)C2-H6	1243, 1244	1.962794245	-0.499709181 Hartree
21	BD(1)C2-H7	1245, 1246	1.962794245	-0.499709181 Hartree
22	BD(1)C3-O4	1247, 1248	1.997738805	-0.988557945 Hartree
23	BD(2)C3-O4	1249, 1250	1.992596291	-0.425224168 Hartree
24	BD(1)C3-Cl5	1251, 1252	1.987743015	-0.589033629 Hartree
25	BD*(1)C1-C2		0.009323832	0.363377791 Hartree
26	BD*(1)C1-H8		0.004635264	0.441969399 Hartree
27	BD*(1)C1-H9		0.006253881	0.445611780 Hartree
28	BD*(1)C1-H10		0.006253881	0.445611780 Hartree
29	BD*(1)C2-C3		0.059047601	0.355680655 Hartree
30	BD*(1)C2-H6		0.012078414	0.423137731 Hartree
31	BD*(1)C2-H7		0.012078414	0.423137731 Hartree
32	BD*(1)C3-O4		0.021212968	0.601519805 Hartree
33	BD*(2)C3-O4		0.139856596	-0.018305263 Hartree
34	BD*(1)C3-Cl5		0.200481969	0.065565157 Hartree
35	RY(1)C1	1253	0.003064637	0.771747240 Hartree
36	RY(2)C1	1254	0.001687347	0.831010632 Hartree
37	RY(3)C1	1255	0.000200037	1.035292210 Hartree
38	RY(4)C1	1256	0.000142328	1.533885595 Hartree
39	RY(5)C1	1257	0.000072202	1.681936966 Hartree
40	RY(6)C1	1258	0.000003955	1.911200091 Hartree
41	RY(7)C1	1259	0.000003395	2.279688008 Hartree
42	RY(8)C1	1260	0.000000539	3.319043660 Hartree
43	RY(9)C1	1261	0.000001279	1.818286144 Hartree
44	RY(10)C1	1262	0.000000133	2.197724999 Hartree
45	RY(1)C2	1263	0.002224443	0.673570676 Hartree
46	RY(2)C2	1264	0.001691563	1.120031312 Hartree
47	RY(3)C2	1265	0.000923772	1.252780038 Hartree
48	RY(4)C2	1266	0.000423454	1.518624549 Hartree
49	RY(5)C2	1267	0.000169561	2.169429521 Hartree
50	RY(6)C2	1268	0.000145166	1.789042114 Hartree
51	RY(7)C2	1269	0.000051822	2.249770715 Hartree
52	RY(8)C2	1270	0.000015829	3.003771249 Hartree
53	RY(9)C2	1271	0.000011845	1.759770287 Hartree
54	RY(10)C2	1272	0.000001918	2.252345804 Hartree
55	RY(1)C3	1273	0.024012794	0.683717550 Hartree
56	RY(2)C3	1274	0.005981872	2.010380089 Hartree
57	RY(3)C3	1275	0.004468781	1.001853713 Hartree
58	RY(4)C3	1276	0.003025518	1.006690552 Hartree
59	RY(5)C3	1277	0.001327139	1.862223018 Hartree
60	RY(6)C3	1278	0.000887434	1.906157308 Hartree
61	RY(7)C3	1279	0.000261704	1.921537018 Hartree
62	RY(8)C3	1280	0.000035357	3.221049335 Hartree
63	RY(9)C3	1281	0.000004698	1.559459887 Hartree
64	RY(10)C3	1282	0.000001680	2.208069731 Hartree
65	RY(1)O4	1283	0.002466283	1.119634243 Hartree
66	RY(2)O4	1284	0.000608765	0.985105942 Hartree
67	RY(3)O4	1285	0.000374435	1.704824883 Hartree
68	RY(4)O4	1286	0.000100761	1.771887736 Hartree
69	RY(5)O4	1287	0.000026525	2.059531567 Hartree
70	RY(6)O4	1288	0.000013666	2.052325861 Hartree
71	RY(7)O4	1289	0.000009378	1.814225418 Hartree
72	RY(8)O4	1290	0.000001035	1.914122780 Hartree
73	RY(9)O4	1291	0.000001778	3.507286320 Hartree
74	RY(10)O4	1292	0.000000760	1.811826515 Hartree
75	RY(1)Cl5	1293	0.002698777	0.552092860 Hartree
76	RY(2)Cl5	1294	0.000951144	0.749891747 Hartree
77	RY(3)Cl5	1295	0.000760440	0.709671620 Hartree
78	RY(4)Cl5	1296	0.000038753	0.858334150 Hartree
79	RY(5)Cl5	1297	0.000027405	1.064688881 Hartree
80	RY(6)Cl5	1298	0.000027339	0.849966426 Hartree
81	RY(7)Cl5	1299	0.000023445	0.717108013 Hartree
82	RY(8)Cl5	1300	0.000001813	0.722467263 Hartree
83	RY(9)Cl5	1301	0.000000136	4.211430083 Hartree
84	RY(10)Cl5	1302	0.000000710	0.749999790 Hartree
85	RY(1)H6	1303	0.001221160	0.627994994 Hartree
86	RY(1)H7	1304	0.001221160	0.627994994 Hartree
87	RY(1)H8	1305	0.000700928	0.637033128 Hartree
88	RY(1)H9	1306	0.000979383	0.644879477 Hartree
89	RY(1)H10	1307	0.000979383	0.644879477 Hartree

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