WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Stoichiometry	C2Cl3O2(1-)
Symmetry	CS
Basis	6-31G(d)
RHF Energy	-1604.01565317 Hartree
MP2 Energy	-1605.0312219264 Hartree
Dipole Moment	7.3985 Debye
Server	batch (360079)
CPU time	19.9 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.357127
2	C	0.812887
3	O	-0.739864
4	O	-0.725451
5	Cl	0.012911
6	Cl	-0.001678
7	Cl	-0.001678

Molecular Orbitals

Display Range		- / 117
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-104.84037 Hartree
2	-	2	-104.84037 Hartree
3	-	2	-104.83741 Hartree
4	-	2	-20.50551 Hartree
5	-	2	-20.50058 Hartree
6	-	2	-11.41607 Hartree
7	-	2	-11.35956 Hartree
8	-	2	-10.57435 Hartree
9	-	2	-10.57434 Hartree
10	-	2	-10.57138 Hartree
11	-	2	-8.04368 Hartree
12	-	2	-8.04367 Hartree
13	-	2	-8.04073 Hartree
14	-	2	-8.04011 Hartree
15	-	2	-8.04011 Hartree
16	-	2	-8.04000 Hartree
17	-	2	-8.04000 Hartree
18	-	2	-8.03721 Hartree
19	-	2	-8.03703 Hartree
20	-	2	-1.37685 Hartree
21	-	2	-1.27841 Hartree
22	-	2	-1.22256 Hartree
23	-	2	-1.10106 Hartree
24	-	2	-1.09793 Hartree
25	-	2	-0.87639 Hartree
26	-	2	-0.71380 Hartree
27	-	2	-0.64849 Hartree
28	-	2	-0.62453 Hartree
29	-	2	-0.62357 Hartree
30	-	2	-0.58420 Hartree
31	-	2	-0.55093 Hartree
32	-	2	-0.49837 Hartree
33	-	2	-0.48815 Hartree
34	-	2	-0.48645 Hartree
35	-	2	-0.45807 Hartree
36	-	2	-0.45210 Hartree
37	-	2	-0.43865 Hartree
38	-	2	-0.40452 Hartree
39	-	2	-0.39316 Hartree
40	-	2	-0.39260 Hartree
41	-	0	0.13643 Hartree
42	-	0	0.16139 Hartree
43	-	0	0.19638 Hartree
44	-	0	0.28369 Hartree
45	-	0	0.35818 Hartree
46	-	0	0.45148 Hartree
47	-	0	0.50263 Hartree
48	-	0	0.50664 Hartree
49	-	0	0.53973 Hartree
50	-	0	0.56691 Hartree
51	-	0	0.61150 Hartree
52	-	0	0.62257 Hartree
53	-	0	0.63156 Hartree
54	-	0	0.64748 Hartree
55	-	0	0.66667 Hartree
56	-	0	0.68649 Hartree
57	-	0	0.70279 Hartree
58	-	0	0.70409 Hartree
59	-	0	0.73192 Hartree
60	-	0	0.79641 Hartree
61	-	0	0.83042 Hartree
62	-	0	0.83674 Hartree
63	-	0	0.85691 Hartree
64	-	0	0.87727 Hartree
65	-	0	0.94685 Hartree
66	-	0	1.00406 Hartree
67	-	0	1.07914 Hartree
68	-	0	1.08864 Hartree
69	-	0	1.13050 Hartree
70	-	0	1.13054 Hartree
71	-	0	1.14301 Hartree
72	-	0	1.14579 Hartree
73	-	0	1.15028 Hartree
74	-	0	1.15563 Hartree
75	-	0	1.18167 Hartree
76	-	0	1.19103 Hartree
77	-	0	1.23500 Hartree
78	-	0	1.27298 Hartree
79	-	0	1.31711 Hartree
80	-	0	1.33357 Hartree
81	-	0	1.35696 Hartree
82	-	0	1.37674 Hartree
83	-	0	1.37775 Hartree
84	-	0	1.42639 Hartree
85	-	0	1.47257 Hartree
86	-	0	1.51024 Hartree
87	-	0	1.55170 Hartree
88	-	0	1.60145 Hartree
89	-	0	1.74264 Hartree
90	-	0	1.82644 Hartree
91	-	0	1.84717 Hartree
92	-	0	1.99659 Hartree
93	-	0	2.00361 Hartree
94	-	0	2.10980 Hartree
95	-	0	2.12598 Hartree
96	-	0	2.15970 Hartree
97	-	0	2.17919 Hartree
98	-	0	2.25344 Hartree
99	-	0	2.29602 Hartree
100	-	0	2.31853 Hartree
101	-	0	2.40072 Hartree
102	-	0	2.45107 Hartree
103	-	0	2.47670 Hartree
104	-	0	2.75925 Hartree
105	-	0	2.76293 Hartree
106	-	0	3.09907 Hartree
107	-	0	3.17448 Hartree
108	-	0	3.26818 Hartree
109	-	0	3.32486 Hartree
110	-	0	3.49555 Hartree
111	-	0	4.28454 Hartree
112	-	0	4.40887 Hartree
113	-	0	4.71912 Hartree
114	-	0	4.72218 Hartree
115	-	0	4.72878 Hartree
116	-	0	4.75194 Hartree
117	-	0	4.85114 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.21218
2	C	0.97259
3	O	-0.87507
4	O	-0.85721
5	Cl	-0.00445
6	Cl	-0.01184
7	Cl	-0.01184

Natural Atomic Orbitals

Display Range		- / 117
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999251998	-11.333229866 Hartree
2	C1 Val(2S)	1.167700889	-0.529014440 Hartree
3	C1 Ryd(3S)	0.001330281	1.470130871 Hartree
4	C1 Ryd(4S)	0.000088357	4.399887077 Hartree
5	C1 Val(2p)	1.160718974	-0.250825531 Hartree
6	C1 Ryd(3p)	0.007272902	0.888578541 Hartree
7	C1 Val(2p)	0.918203531	-0.222988429 Hartree
8	C1 Ryd(3p)	0.010225886	1.028223290 Hartree
9	C1 Val(2p)	0.923535205	-0.230755185 Hartree
10	C1 Ryd(3p)	0.007199028	0.953693633 Hartree
11	C1 Ryd(3d)	0.002658212	2.291133194 Hartree
12	C1 Ryd(3d)	0.002801321	2.071713123 Hartree
13	C1 Ryd(3d)	0.004183199	2.128755772 Hartree
14	C1 Ryd(3d)	0.003253970	2.365064389 Hartree
15	C1 Ryd(3d)	0.003758654	2.218100199 Hartree
16	C2 Cor(1S)	1.999383932	-11.233293081 Hartree
17	C2 Val(2S)	0.730382413	-0.063944532 Hartree
18	C2 Ryd(3S)	0.006610621	1.378848044 Hartree
19	C2 Ryd(4S)	0.000561531	3.821925168 Hartree
20	C2 Val(2p)	0.823856308	0.045032213 Hartree
21	C2 Ryd(3p)	0.011612582	0.890504935 Hartree
22	C2 Val(2p)	0.718226873	0.165731010 Hartree
23	C2 Ryd(3p)	0.031154797	0.968250295 Hartree
24	C2 Val(2p)	0.688238002	0.016231574 Hartree
25	C2 Ryd(3p)	0.004860598	0.812164581 Hartree
26	C2 Ryd(3d)	0.003281609	2.926331607 Hartree
27	C2 Ryd(3d)	0.000375338	2.303401815 Hartree
28	C2 Ryd(3d)	0.003827417	2.754444131 Hartree
29	C2 Ryd(3d)	0.004414585	3.166782388 Hartree
30	C2 Ryd(3d)	0.000620150	2.719744667 Hartree
31	O3 Cor(1S)	1.999778986	-20.240630146 Hartree
32	O3 Val(2S)	1.718620922	-1.107038765 Hartree
33	O3 Ryd(3S)	0.001013453	2.103091767 Hartree
34	O3 Ryd(4S)	0.000108821	3.783454997 Hartree
35	O3 Val(2p)	1.858129254	-0.390015123 Hartree
36	O3 Ryd(3p)	0.001780000	1.512291401 Hartree
37	O3 Val(2p)	1.619021229	-0.370639642 Hartree
38	O3 Ryd(3p)	0.000497933	1.726174316 Hartree
39	O3 Val(2p)	1.657471694	-0.324843901 Hartree
40	O3 Ryd(3p)	0.001325453	1.350155170 Hartree
41	O3 Ryd(3d)	0.004897927	2.456752661 Hartree
42	O3 Ryd(3d)	0.000940727	2.153676026 Hartree
43	O3 Ryd(3d)	0.004948890	2.209940991 Hartree
44	O3 Ryd(3d)	0.005034252	2.574757779 Hartree
45	O3 Ryd(3d)	0.001496206	2.369443895 Hartree
46	O4 Cor(1S)	1.999777882	-20.244178976 Hartree
47	O4 Val(2S)	1.716944764	-1.109303167 Hartree
48	O4 Ryd(3S)	0.000990208	2.074500352 Hartree
49	O4 Ryd(4S)	0.000126968	3.802538501 Hartree
50	O4 Val(2p)	1.822995060	-0.390529433 Hartree
51	O4 Ryd(3p)	0.001413312	1.554016258 Hartree
52	O4 Val(2p)	1.659547199	-0.379061833 Hartree
53	O4 Ryd(3p)	0.000690362	1.691596843 Hartree
54	O4 Val(2p)	1.635878800	-0.321226322 Hartree
55	O4 Ryd(3p)	0.001321448	1.349669789 Hartree
56	O4 Ryd(3d)	0.005249406	2.566030808 Hartree
57	O4 Ryd(3d)	0.001697747	2.153665605 Hartree
58	O4 Ryd(3d)	0.004280954	2.200269189 Hartree
59	O4 Ryd(3d)	0.004807474	2.460509936 Hartree
60	O4 Ryd(3d)	0.001491812	2.353318723 Hartree
61	Cl5 Cor(1S)	1.999999899	-103.327820401 Hartree
62	Cl5 Cor(2S)	1.999711386	-11.733431086 Hartree
63	Cl5 Val(3S)	1.834011071	-1.249722842 Hartree
64	Cl5 Ryd(4S)	0.005619784	0.728629745 Hartree
65	Cl5 Ryd(5S)	0.000021287	4.675358264 Hartree
66	Cl5 Cor(2p)	1.999976048	-8.032099613 Hartree
67	Cl5 Val(3p)	1.876914708	-0.445041029 Hartree
68	Cl5 Ryd(4p)	0.003091457	0.697002680 Hartree
69	Cl5 Cor(2p)	1.999899103	-8.032991508 Hartree
70	Cl5 Val(3p)	1.306005208	-0.320089222 Hartree
71	Cl5 Ryd(4p)	0.005152297	0.627337152 Hartree
72	Cl5 Cor(2p)	1.999990135	-8.032169899 Hartree
73	Cl5 Val(3p)	1.960911469	-0.468121929 Hartree
74	Cl5 Ryd(4p)	0.003152621	0.668309148 Hartree
75	Cl5 Ryd(3d)	0.003032424	1.332824233 Hartree
76	Cl5 Ryd(3d)	0.000090877	1.165414755 Hartree
77	Cl5 Ryd(3d)	0.000749073	1.239125755 Hartree
78	Cl5 Ryd(3d)	0.003968345	1.348600936 Hartree
79	Cl5 Ryd(3d)	0.002155903	1.223486672 Hartree
80	Cl6 Cor(1S)	1.999999901	-103.334307875 Hartree
81	Cl6 Cor(2S)	1.999723110	-11.735899783 Hartree
82	Cl6 Val(3S)	1.839927124	-1.255919502 Hartree
83	Cl6 Ryd(4S)	0.005242561	0.707296543 Hartree
84	Cl6 Ryd(5S)	0.000020905	4.666434853 Hartree
85	Cl6 Cor(2p)	1.999978218	-8.035262546 Hartree
86	Cl6 Val(3p)	1.881637283	-0.450763117 Hartree
87	Cl6 Ryd(4p)	0.003148386	0.680448607 Hartree
88	Cl6 Cor(2p)	1.999968238	-8.035431966 Hartree
89	Cl6 Val(3p)	1.801602628	-0.434627428 Hartree
90	Cl6 Ryd(4p)	0.003338885	0.662301694 Hartree
91	Cl6 Cor(2p)	1.999923437	-8.035908377 Hartree
92	Cl6 Val(3p)	1.462865372	-0.358536725 Hartree
93	Cl6 Ryd(4p)	0.004471325	0.639238775 Hartree
94	Cl6 Ryd(3d)	0.000906890	1.198745621 Hartree
95	Cl6 Ryd(3d)	0.002219234	1.284591743 Hartree
96	Cl6 Ryd(3d)	0.003897604	1.303060204 Hartree
97	Cl6 Ryd(3d)	0.000409297	1.190665168 Hartree
98	Cl6 Ryd(3d)	0.002558902	1.332606657 Hartree
99	Cl7 Cor(1S)	1.999999901	-103.334307875 Hartree
100	Cl7 Cor(2S)	1.999723110	-11.735899783 Hartree
101	Cl7 Val(3S)	1.839927124	-1.255919502 Hartree
102	Cl7 Ryd(4S)	0.005242561	0.707296543 Hartree
103	Cl7 Ryd(5S)	0.000020905	4.666434853 Hartree
104	Cl7 Cor(2p)	1.999978218	-8.035262546 Hartree
105	Cl7 Val(3p)	1.881637283	-0.450763117 Hartree
106	Cl7 Ryd(4p)	0.003148386	0.680448607 Hartree
107	Cl7 Cor(2p)	1.999968238	-8.035431966 Hartree
108	Cl7 Val(3p)	1.801602628	-0.434627428 Hartree
109	Cl7 Ryd(4p)	0.003338885	0.662301694 Hartree
110	Cl7 Cor(2p)	1.999923437	-8.035908377 Hartree
111	Cl7 Val(3p)	1.462865372	-0.358536725 Hartree
112	Cl7 Ryd(4p)	0.004471325	0.639238775 Hartree
113	Cl7 Ryd(3d)	0.000906890	1.198745621 Hartree
114	Cl7 Ryd(3d)	0.002219234	1.284591743 Hartree
115	Cl7 Ryd(3d)	0.003897604	1.303060204 Hartree
116	Cl7 Ryd(3d)	0.000409297	1.190665168 Hartree
117	Cl7 Ryd(3d)	0.002558902	1.332606657 Hartree

Natural Hybrid Orbitals

Display Range		- / 117
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(33.49%)p1.98(66.40%)d0.00(0.10%)	1.259714329	-0.304076942 Hartree
2	BD(1)C2(C1) 2s(28.33%)p2.52(71.48%)d0.01(0.19%)	0.873002727	-0.053810918 Hartree
3	BD(1)C1(Cl5) 1s(22.95%)p3.34(76.70%)d0.02(0.35%)	0.975816601	-0.300816800 Hartree
4	BD(1)Cl5(C1) 5s(17.62%)p4.64(81.71%)d0.04(0.67%)	1.073993515	-0.335944354 Hartree
5	BD(1)C1(Cl6) 1s(21.78%)p3.57(77.86%)d0.02(0.36%)	0.971470125	-0.298528803 Hartree
6	BD(1)Cl6(C1) 6s(17.05%)p4.82(82.27%)d0.04(0.68%)	1.077750874	-0.340247173 Hartree
7	BD(1)C1(Cl7) 1s(21.78%)p3.57(77.86%)d0.02(0.36%)	0.971470125	-0.298528803 Hartree
8	BD(1)Cl7(C1) 7s(17.05%)p4.82(82.27%)d0.04(0.68%)	1.077750874	-0.340247173 Hartree
9	BD(1)C2(O3) 2s(35.50%)p1.81(64.31%)d0.01(0.19%)	0.703335984	0.131277937 Hartree
10	BD(1)O3(C2) 3s(39.91%)p1.50(59.68%)d0.01(0.42%)	1.333089707	-0.550353812 Hartree
11	BD(1)C2(O4) 2s(35.81%)p1.79(64.00%)d0.01(0.19%)	0.702702551	0.130635594 Hartree
12	BD(1)O4(C2) 4s(40.31%)p1.47(59.28%)d0.01(0.42%)	1.335298926	-0.557543071 Hartree
13	BD(2)C2(O4) 2s(0.00%)p1.00(99.60%)d0.00(0.40%)	0.687936754	0.018980642 Hartree
14	BD(2)O4(C2) 4s(0.00%)p1.00(99.65%)d0.00(0.35%)	1.641841700	-0.324769517 Hartree
15	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999254502	-11.333044297 Hartree
16	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999386698	-11.233590076 Hartree
17	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999776754	-20.242224588 Hartree
18	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999775633	-20.245808346 Hartree
19	CR(1)Cl5 s(100.00%)	1.999999899	-103.327826753 Hartree
20	CR(2)Cl5 s(100.00%)p0.00(0.00%)	1.999709716	-11.734403206 Hartree
21	CR(3)Cl5 s(0.00%)p1.00(100.00%)	1.999975939	-8.032121790 Hartree
22	CR(4)Cl5 s(0.00%)p1.00(100.00%)	1.999898815	-8.032924467 Hartree
23	CR(5)Cl5 s(0.00%)p1.00(100.00%)	1.999990087	-8.032199347 Hartree
24	CR(1)Cl6 s(100.00%)	1.999999901	-103.334311937 Hartree
25	CR(2)Cl6 s(100.00%)p0.00(0.00%)	1.999721397	-11.736790637 Hartree
26	CR(3)Cl6 s(0.00%)p1.00(100.00%)	1.999978122	-8.035283901 Hartree
27	CR(4)Cl6 s(0.00%)p1.00(100.00%)	1.999968135	-8.035438312 Hartree
28	CR(5)Cl6 s(0.00%)p1.00(100.00%)	1.999923215	-8.035863687 Hartree
29	CR(1)Cl7 s(100.00%)	1.999999901	-103.334311937 Hartree
30	CR(2)Cl7 s(100.00%)p0.00(0.00%)	1.999721397	-11.736790637 Hartree
31	CR(3)Cl7 s(0.00%)p1.00(100.00%)	1.999978122	-8.035283901 Hartree
32	CR(4)Cl7 s(0.00%)p1.00(100.00%)	1.999968135	-8.035438312 Hartree
33	CR(5)Cl7 s(0.00%)p1.00(100.00%)	1.999923215	-8.035863687 Hartree
34	LP(1)O3 s(60.00%)p0.67(39.95%)d0.00(0.05%)	1.976249680	-0.919622668 Hartree
35	LP(2)O3 s(0.04%)p99.99(99.73%)d5.50(0.23%)	1.897834697	-0.396352410 Hartree
36	LP(3)O3 s(0.00%)p1.00(99.65%)d0.00(0.35%)	1.663381866	-0.328666004 Hartree
37	LP(1)O4 s(59.57%)p0.68(40.38%)d0.00(0.05%)	1.976284448	-0.919921392 Hartree
38	LP(2)O4 s(0.07%)p99.99(99.69%)d3.24(0.23%)	1.899413042	-0.400027679 Hartree
39	LP(1)Cl5 s(81.30%)p0.23(18.66%)d0.00(0.04%)	1.992741636	-1.175296858 Hartree
40	LP(2)Cl5 s(1.47%)p66.82(98.51%)d0.01(0.01%)	1.967417728	-0.478327231 Hartree
41	LP(3)Cl5 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.962028195	-0.468513221 Hartree
42	LP(1)Cl6 s(81.49%)p0.23(18.47%)d0.00(0.04%)	1.993135250	-1.178454567 Hartree
43	LP(2)Cl6 s(1.66%)p59.30(98.33%)d0.01(0.01%)	1.969682980	-0.484796581 Hartree
44	LP(3)Cl6 s(0.16%)p99.99(99.83%)d0.11(0.02%)	1.963145465	-0.472397672 Hartree
45	LP(1)Cl7 s(81.49%)p0.23(18.47%)d0.00(0.04%)	1.993135250	-1.178454567 Hartree
46	LP(2)Cl7 s(1.66%)p59.30(98.33%)d0.01(0.01%)	1.969682980	-0.484796581 Hartree
47	LP(3)Cl7 s(0.16%)p99.99(99.83%)d0.11(0.02%)	1.963145465	-0.472397672 Hartree
48	RY*(1)C1 s(0.04%)p99.99(90.56%)d99.99(9.41%)	0.011168776	1.048383539 Hartree
49	RY*(2)C1 s(0.00%)p1.00(83.06%)d0.20(16.94%)	0.008602553	1.053664618 Hartree
50	RY*(3)C1 s(0.71%)p99.99(86.37%)d18.07(12.91%)	0.008267222	1.028180419 Hartree
51	RY*(4)C1 s(54.28%)p0.08(4.27%)d0.76(41.45%)	0.001546924	1.764757130 Hartree
52	RY*(5)C1 s(0.00%)p1.00(4.74%)d20.09(95.26%)	0.001440430	1.950426055 Hartree
53	RY*(6)C1 s(26.77%)p0.16(4.34%)d2.57(68.90%)	0.001392607	1.940158520 Hartree
54	RY*(7)C1 s(3.86%)p0.50(1.94%)d24.40(94.20%)	0.001036689	2.263661015 Hartree
55	RY*(8)C1 s(0.00%)p1.00(12.71%)d6.87(87.29%)	0.000804890	2.138617582 Hartree
56	RY*(9)C1 s(14.58%)p0.89(12.99%)d4.97(72.42%)	0.000166357	2.182212143 Hartree
57	RY*(10)C1 s(99.75%)p0.00(0.20%)d0.00(0.05%)	0.000030277	4.413401263 Hartree
58	RY*(1)C2 s(0.03%)p99.99(98.81%)d40.78(1.16%)	0.030127754	0.985966843 Hartree
59	RY*(2)C2 s(23.68%)p2.78(65.89%)d0.44(10.43%)	0.012881550	1.163843578 Hartree
60	RY*(3)C2 s(0.00%)p1.00(0.39%)d99.99(99.61%)	0.006303182	2.746970282 Hartree
61	RY*(4)C2 s(53.57%)p0.05(2.45%)d0.82(43.98%)	0.004742693	2.080523415 Hartree
62	RY*(5)C2 s(0.00%)p1.00(99.65%)d0.00(0.35%)	0.002972133	0.823175919 Hartree
63	RY*(6)C2 s(0.16%)p9.39(1.50%)d99.99(98.34%)	0.002283397	2.875456967 Hartree
64	RY*(7)C2 s(41.22%)p0.47(19.28%)d0.96(39.49%)	0.001527797	2.211917963 Hartree
65	RY*(8)C2 s(78.73%)p0.15(11.86%)d0.12(9.41%)	0.000094245	3.614589990 Hartree
66	RY*(9)C2 s(0.00%)p1.00(0.36%)d99.99(99.64%)	0.000089286	2.297115259 Hartree
67	RY*(10)C2 s(2.97%)p0.14(0.42%)d32.53(96.61%)	0.000020005	2.879101422 Hartree
68	RY*(1)O3 s(12.08%)p6.75(81.57%)d0.53(6.35%)	0.002087756	1.799430648 Hartree
69	RY*(2)O3 s(0.00%)p1.00(96.86%)d0.03(3.14%)	0.001281950	1.406985718 Hartree
70	RY*(3)O3 s(72.24%)p0.35(25.20%)d0.04(2.56%)	0.001017976	2.226802447 Hartree
71	RY*(4)O3 s(59.76%)p0.03(1.91%)d0.64(38.33%)	0.000154890	3.113092474 Hartree
72	RY*(5)O3 s(11.91%)p3.95(47.05%)d3.44(41.03%)	0.000108392	1.661339928 Hartree
73	RY*(6)O3 s(29.50%)p0.06(1.72%)d2.33(68.78%)	0.000027286	2.831653667 Hartree
74	RY*(7)O3 s(0.00%)p1.00(0.63%)d99.99(99.37%)	0.000019063	2.187721466 Hartree
75	RY*(8)O3 s(11.41%)p3.42(39.06%)d4.34(49.53%)	0.000021665	2.726574472 Hartree
76	RY*(9)O3 s(0.00%)p1.00(2.87%)d33.89(97.13%)	0.000003885	2.122887106 Hartree
77	RY*(10)O3 s(3.15%)p1.31(4.13%)d29.39(92.71%)	0.000010180	2.167302979 Hartree
78	RY*(1)O4 s(5.62%)p15.52(87.23%)d1.27(7.15%)	0.001810331	1.743199671 Hartree
79	RY*(2)O4 s(0.00%)p1.00(96.11%)d0.04(3.89%)	0.001323370	1.417185705 Hartree
80	RY*(3)O4 s(77.66%)p0.24(18.90%)d0.04(3.44%)	0.001099208	2.310624071 Hartree
81	RY*(4)O4 s(58.17%)p0.06(3.67%)d0.66(38.16%)	0.000176447	3.016064984 Hartree
82	RY*(5)O4 s(11.12%)p5.14(57.12%)d2.86(31.76%)	0.000123207	1.566890502 Hartree
83	RY*(6)O4 s(28.91%)p0.07(1.93%)d2.39(69.17%)	0.000032012	2.871590192 Hartree
84	RY*(7)O4 s(15.04%)p1.81(27.22%)d3.84(57.74%)	0.000016433	2.860141322 Hartree
85	RY*(8)O4 s(0.00%)p1.00(1.02%)d97.33(98.98%)	0.000011596	2.177907680 Hartree
86	RY*(9)O4 s(3.52%)p1.30(4.58%)d26.07(91.89%)	0.000004761	2.134227760 Hartree
87	RY*(10)O4 s(0.00%)p1.00(3.23%)d29.97(96.77%)	0.000002283	2.112054393 Hartree
88	RY*(1)Cl5 s(0.82%)p99.83(81.62%)d21.49(17.57%)	0.002953084	0.737423687 Hartree
89	RY*(2)Cl5 s(0.00%)p1.00(86.28%)d0.16(13.72%)	0.002760261	0.697776988 Hartree
90	RY*(3)Cl5 s(54.09%)p0.82(44.46%)d0.03(1.45%)	0.002486737	0.733471570 Hartree
91	RY*(4)Cl5 s(0.57%)p17.33(9.92%)d99.99(89.51%)	0.000203649	1.263866029 Hartree
92	RY*(5)Cl5 s(7.65%)p2.00(15.33%)d10.06(77.01%)	0.000146290	1.288992241 Hartree
93	RY*(6)Cl5 s(0.00%)p1.00(10.93%)d8.15(89.07%)	0.000088619	1.186918198 Hartree
94	RY*(7)Cl5 s(0.00%)p1.00(2.81%)d34.56(97.19%)	0.000027013	1.188575213 Hartree
95	RY*(8)Cl5 s(31.43%)p1.20(37.83%)d0.98(30.75%)	0.000012743	0.907652852 Hartree
96	RY*(9)Cl5 s(14.49%)p0.60(8.62%)d5.31(76.88%)	0.000018258	1.366571252 Hartree
97	RY*(10)Cl5 s(90.56%)p0.04(3.34%)d0.07(6.10%)	0.000000914	4.310911008 Hartree
98	RY*(1)Cl6 s(6.03%)p12.39(74.70%)d3.20(19.27%)	0.003112151	0.747162020 Hartree
99	RY*(2)Cl6 s(7.24%)p11.35(82.15%)d1.47(10.61%)	0.002573340	0.703160030 Hartree
100	RY*(3)Cl6 s(41.82%)p1.28(53.60%)d0.11(4.58%)	0.002452938	0.715202015 Hartree
101	RY*(4)Cl6 s(5.60%)p4.76(26.66%)d12.11(67.75%)	0.000157881	1.086937196 Hartree
102	RY*(5)Cl6 s(3.27%)p0.31(1.01%)d29.32(95.73%)	0.000103673	1.460633844 Hartree
103	RY*(6)Cl6 s(0.54%)p19.44(10.55%)d99.99(88.91%)	0.000080203	1.206599718 Hartree
104	RY*(7)Cl6 s(1.35%)p6.80(9.16%)d66.42(89.49%)	0.000018363	1.196704438 Hartree
105	RY*(8)Cl6 s(7.25%)p0.85(6.16%)d11.94(86.58%)	0.000021399	1.123996108 Hartree
106	RY*(9)Cl6 s(33.99%)p0.99(33.73%)d0.95(32.27%)	0.000013025	1.021275716 Hartree
107	RY*(10)Cl6 s(92.56%)p0.04(3.38%)d0.04(4.05%)	0.000000987	4.380645929 Hartree
108	RY*(1)Cl7 s(6.03%)p12.39(74.70%)d3.20(19.27%)	0.003112151	0.747162020 Hartree
109	RY*(2)Cl7 s(7.24%)p11.35(82.15%)d1.47(10.61%)	0.002573340	0.703160030 Hartree
110	RY*(3)Cl7 s(41.82%)p1.28(53.60%)d0.11(4.58%)	0.002452938	0.715202015 Hartree
111	RY*(4)Cl7 s(5.60%)p4.76(26.66%)d12.11(67.75%)	0.000157881	1.086937196 Hartree
112	RY*(5)Cl7 s(3.27%)p0.31(1.01%)d29.32(95.73%)	0.000103673	1.460633844 Hartree
113	RY*(6)Cl7 s(0.54%)p19.44(10.55%)d99.99(88.91%)	0.000080203	1.206599718 Hartree
114	RY*(7)Cl7 s(1.35%)p6.80(9.16%)d66.42(89.49%)	0.000018363	1.196704438 Hartree
115	RY*(8)Cl7 s(7.25%)p0.85(6.16%)d11.94(86.58%)	0.000021399	1.123996108 Hartree
116	RY*(9)Cl7 s(33.99%)p0.99(33.73%)d0.95(32.27%)	0.000013025	1.021275715 Hartree
117	RY*(10)Cl7 s(92.56%)p0.04(3.38%)d0.04(4.05%)	0.000000987	4.380645930 Hartree

Natural Bond Orbitals

Display Range		- / 117
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.990060707	-0.850331859 Hartree
2	BD(1)C1-Cl5	3, 4	1.988455103	-0.936479046 Hartree
3	BD(1)C1-Cl6	5, 6	1.987161097	-0.924670434 Hartree
4	BD(1)C1-Cl7	7, 8	1.987161097	-0.924670434 Hartree
5	BD(1)C2-O3	9, 10	1.996025695	-1.286085687 Hartree
6	BD(1)C2-O4	11, 12	1.996743541	-1.295968344 Hartree
7	BD(2)C2-O4	13, 14	1.991229644	-0.489659994 Hartree
8	CR(1)C1	15	1.999254502	-11.333044297 Hartree
9	CR(1)C2	16	1.999386698	-11.233590076 Hartree
10	CR(1)O3	17	1.999776754	-20.242224588 Hartree
11	CR(1)O4	18	1.999775632	-20.245808335 Hartree
12	CR(1)Cl5	19	1.999999899	-103.327826753 Hartree
13	CR(2)Cl5	20	1.999709715	-11.734403200 Hartree
14	CR(3)Cl5	21	1.999975939	-8.032121790 Hartree
15	CR(4)Cl5	22	1.999898815	-8.032924467 Hartree
16	CR(5)Cl5	23	1.999990087	-8.032199347 Hartree
17	CR(1)Cl6	24	1.999999901	-103.334311937 Hartree
18	CR(2)Cl6	25	1.999721397	-11.736790637 Hartree
19	CR(3)Cl6	26	1.999978122	-8.035283901 Hartree
20	CR(4)Cl6	27	1.999968135	-8.035438312 Hartree
21	CR(5)Cl6	28	1.999923215	-8.035863687 Hartree
22	CR(1)Cl7	29	1.999999901	-103.334311937 Hartree
23	CR(2)Cl7	30	1.999721397	-11.736790637 Hartree
24	CR(3)Cl7	31	1.999978122	-8.035283901 Hartree
25	CR(4)Cl7	32	1.999968135	-8.035438312 Hartree
26	CR(5)Cl7	33	1.999923215	-8.035863687 Hartree
27	LP(1)O3	34	1.976249680	-0.919622668 Hartree
28	LP(2)O3	35	1.897834696	-0.396352410 Hartree
29	LP(3)O3	36	1.663381866	-0.328666004 Hartree
30	LP(1)O4	37	1.976284447	-0.919921391 Hartree
31	LP(2)O4	38	1.899413042	-0.400027679 Hartree
32	LP(1)Cl5	39	1.992741635	-1.175296857 Hartree
33	LP(2)Cl5	40	1.967417728	-0.478327231 Hartree
34	LP(3)Cl5	41	1.962028195	-0.468513221 Hartree
35	LP(1)Cl6	42	1.993135250	-1.178454567 Hartree
36	LP(2)Cl6	43	1.969682980	-0.484796581 Hartree
37	LP(3)Cl6	44	1.963145465	-0.472397672 Hartree
38	LP(1)Cl7	45	1.993135250	-1.178454567 Hartree
39	LP(2)Cl7	46	1.969682980	-0.484796581 Hartree
40	LP(3)Cl7	47	1.963145465	-0.472397672 Hartree
41	RY*(1)C1	48	0.011168776	1.048383539 Hartree
42	RY*(2)C1	49	0.008602553	1.053664618 Hartree
43	RY*(3)C1	50	0.008267222	1.028180419 Hartree
44	RY*(4)C1	51	0.001546924	1.764757130 Hartree
45	RY*(5)C1	52	0.001440430	1.950426055 Hartree
46	RY*(6)C1	53	0.001392607	1.940158520 Hartree
47	RY*(7)C1	54	0.001036689	2.263661015 Hartree
48	RY*(8)C1	55	0.000804890	2.138617582 Hartree
49	RY*(9)C1	56	0.000166357	2.182212143 Hartree
50	RY*(10)C1	57	0.000030277	4.413401263 Hartree
51	RY*(1)C2	58	0.030127754	0.985966843 Hartree
52	RY*(2)C2	59	0.012881550	1.163843578 Hartree
53	RY*(3)C2	60	0.006303182	2.746970282 Hartree
54	RY*(4)C2	61	0.004742693	2.080523415 Hartree
55	RY*(5)C2	62	0.002972133	0.823175919 Hartree
56	RY*(6)C2	63	0.002283397	2.875456967 Hartree
57	RY*(7)C2	64	0.001527797	2.211917963 Hartree
58	RY*(8)C2	65	0.000094245	3.614589990 Hartree
59	RY*(9)C2	66	0.000089286	2.297115259 Hartree
60	RY*(10)C2	67	0.000020005	2.879101422 Hartree
61	RY*(1)O3	68	0.002087756	1.799430648 Hartree
62	RY*(2)O3	69	0.001281950	1.406985718 Hartree
63	RY*(3)O3	70	0.001017976	2.226802447 Hartree
64	RY*(4)O3	71	0.000154890	3.113092474 Hartree
65	RY*(5)O3	72	0.000108392	1.661339928 Hartree
66	RY*(6)O3	73	0.000027286	2.831653667 Hartree
67	RY*(7)O3	74	0.000019063	2.187721466 Hartree
68	RY*(8)O3	75	0.000021665	2.726574472 Hartree
69	RY*(9)O3	76	0.000003885	2.122887106 Hartree
70	RY*(10)O3	77	0.000010180	2.167302979 Hartree
71	RY*(1)O4	78	0.001810331	1.743199671 Hartree
72	RY*(2)O4	79	0.001323370	1.417185705 Hartree
73	RY*(3)O4	80	0.001099208	2.310624071 Hartree
74	RY*(4)O4	81	0.000176447	3.016064984 Hartree
75	RY*(5)O4	82	0.000123207	1.566890502 Hartree
76	RY*(6)O4	83	0.000032012	2.871590192 Hartree
77	RY*(7)O4	84	0.000016433	2.860141322 Hartree
78	RY*(8)O4	85	0.000011596	2.177907680 Hartree
79	RY*(9)O4	86	0.000004761	2.134227760 Hartree
80	RY*(10)O4	87	0.000002283	2.112054393 Hartree
81	RY*(1)Cl5	88	0.002953084	0.737423687 Hartree
82	RY*(2)Cl5	89	0.002760261	0.697776988 Hartree
83	RY*(3)Cl5	90	0.002486737	0.733471570 Hartree
84	RY*(4)Cl5	91	0.000203649	1.263866029 Hartree
85	RY*(5)Cl5	92	0.000146290	1.288992241 Hartree
86	RY*(6)Cl5	93	0.000088619	1.186918198 Hartree
87	RY*(7)Cl5	94	0.000027013	1.188575213 Hartree
88	RY*(8)Cl5	95	0.000012743	0.907652852 Hartree
89	RY*(9)Cl5	96	0.000018258	1.366571252 Hartree
90	RY*(10)Cl5	97	0.000000914	4.310911008 Hartree
91	RY*(1)Cl6	98	0.003112151	0.747162020 Hartree
92	RY*(2)Cl6	99	0.002573340	0.703160030 Hartree
93	RY*(3)Cl6	100	0.002452938	0.715202015 Hartree
94	RY*(4)Cl6	101	0.000157881	1.086937196 Hartree
95	RY*(5)Cl6	102	0.000103673	1.460633844 Hartree
96	RY*(6)Cl6	103	0.000080203	1.206599718 Hartree
97	RY*(7)Cl6	104	0.000018363	1.196704438 Hartree
98	RY*(8)Cl6	105	0.000021399	1.123996108 Hartree
99	RY*(9)Cl6	106	0.000013025	1.021275716 Hartree
100	RY*(10)Cl6	107	0.000000987	4.380645929 Hartree
101	RY*(1)Cl7	108	0.003112151	0.747162020 Hartree
102	RY*(2)Cl7	109	0.002573340	0.703160030 Hartree
103	RY*(3)Cl7	110	0.002452938	0.715202015 Hartree
104	RY*(4)Cl7	111	0.000157881	1.086937196 Hartree
105	RY*(5)Cl7	112	0.000103673	1.460633844 Hartree
106	RY*(6)Cl7	113	0.000080203	1.206599718 Hartree
107	RY*(7)Cl7	114	0.000018363	1.196704438 Hartree
108	RY*(8)Cl7	115	0.000021399	1.123996108 Hartree
109	RY*(9)Cl7	116	0.000013025	1.021275715 Hartree
110	RY*(10)Cl7	117	0.000000987	4.380645930 Hartree
111	BD*(1)C1-C2		0.142656349	0.492443999 Hartree
112	BD*(1)C1-Cl5		0.061355013	0.299717892 Hartree
113	BD*(1)C1-Cl6		0.062059902	0.285894458 Hartree
114	BD*(1)C1-Cl7		0.062059902	0.285894458 Hartree
115	BD*(1)C2-O3		0.040399996	0.867009812 Hartree
116	BD*(1)C2-O4		0.041257935	0.869060866 Hartree
117	BD*(2)C2-O4		0.338548810	0.183871119 Hartree

Quote