WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H5Cl
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-691.844966713 Hartree
Dipole Moment	1.9272 Debye
Server	batch (421928)
CPU time	16.5 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 119
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-101.54678 Hartree
2	A1	2	-10.25368 Hartree
3	B2	2	-10.20474 Hartree
4	A1	2	-10.20474 Hartree
5	A1	2	-10.20353 Hartree
6	B2	2	-10.20348 Hartree
7	A1	2	-10.20009 Hartree
8	A1	2	-9.46312 Hartree
9	A1	2	-7.22704 Hartree
10	B1	2	-7.21741 Hartree
11	B2	2	-7.21710 Hartree
12	A1	2	-0.88902 Hartree
13	A1	2	-0.83481 Hartree
14	B2	2	-0.75881 Hartree
15	A1	2	-0.73418 Hartree
16	B2	2	-0.61996 Hartree
17	A1	2	-0.60134 Hartree
18	A1	2	-0.52635 Hartree
19	A1	2	-0.47035 Hartree
20	B2	2	-0.46612 Hartree
21	B2	2	-0.43489 Hartree
22	A1	2	-0.43141 Hartree
23	B1	2	-0.39373 Hartree
24	A1	2	-0.36377 Hartree
25	B2	2	-0.36284 Hartree
26	B1	2	-0.33191 Hartree
27	B2	2	-0.31122 Hartree
28	A2	2	-0.26279 Hartree
29	B1	2	-0.24637 Hartree
30	A2	0	-0.01252 Hartree
31	B1	0	-0.01171 Hartree
32	A1	0	0.02958 Hartree
33	A1	0	0.10430 Hartree
34	B2	0	0.13467 Hartree
35	B1	0	0.14613 Hartree
36	A1	0	0.15648 Hartree
37	A1	0	0.17604 Hartree
38	B2	0	0.17879 Hartree
39	A1	0	0.26320 Hartree
40	B2	0	0.28762 Hartree
41	B2	0	0.29314 Hartree
42	A1	0	0.29409 Hartree
43	A1	0	0.40083 Hartree
44	A1	0	0.41731 Hartree
45	B2	0	0.41897 Hartree
46	B1	0	0.44600 Hartree
47	B2	0	0.47775 Hartree
48	B1	0	0.52029 Hartree
49	A1	0	0.52612 Hartree
50	A1	0	0.55361 Hartree
51	B2	0	0.58130 Hartree
52	A1	0	0.58215 Hartree
53	A2	0	0.58727 Hartree
54	B2	0	0.59655 Hartree
55	A1	0	0.60187 Hartree
56	B1	0	0.60298 Hartree
57	B2	0	0.61108 Hartree
58	A2	0	0.65078 Hartree
59	B1	0	0.65187 Hartree
60	B1	0	0.72606 Hartree
61	A1	0	0.75485 Hartree
62	A1	0	0.81646 Hartree
63	B2	0	0.82819 Hartree
64	A1	0	0.83382 Hartree
65	B2	0	0.85235 Hartree
66	A1	0	0.85868 Hartree
67	A2	0	0.87513 Hartree
68	A1	0	0.91714 Hartree
69	B2	0	0.91881 Hartree
70	B1	0	0.92099 Hartree
71	A1	0	0.94788 Hartree
72	B2	0	0.95115 Hartree
73	B2	0	1.02770 Hartree
74	A1	0	1.07049 Hartree
75	A1	0	1.10268 Hartree
76	B2	0	1.11035 Hartree
77	A1	0	1.14463 Hartree
78	A1	0	1.21312 Hartree
79	A2	0	1.24087 Hartree
80	B2	0	1.34342 Hartree
81	B1	0	1.40164 Hartree
82	A1	0	1.42093 Hartree
83	B2	0	1.42419 Hartree
84	A2	0	1.46208 Hartree
85	B1	0	1.47788 Hartree
86	A2	0	1.49804 Hartree
87	B1	0	1.55645 Hartree
88	A1	0	1.75321 Hartree
89	B2	0	1.78554 Hartree
90	A1	0	1.84130 Hartree
91	A1	0	1.86995 Hartree
92	B2	0	1.95763 Hartree
93	A1	0	1.96555 Hartree
94	B2	0	2.05271 Hartree
95	A1	0	2.06700 Hartree
96	B1	0	2.13344 Hartree
97	A1	0	2.13375 Hartree
98	A2	0	2.13570 Hartree
99	B2	0	2.14794 Hartree
100	A2	0	2.28878 Hartree
101	B1	0	2.29002 Hartree
102	B1	0	2.30662 Hartree
103	A1	0	2.51414 Hartree
104	B2	0	2.55571 Hartree
105	A2	0	2.63769 Hartree
106	A1	0	2.65435 Hartree
107	B2	0	2.69564 Hartree
108	B2	0	2.71652 Hartree
109	A1	0	2.72433 Hartree
110	A1	0	2.76233 Hartree
111	B2	0	3.00480 Hartree
112	A1	0	3.36855 Hartree
113	A1	0	4.05109 Hartree
114	A1	0	4.08793 Hartree
115	B2	0	4.10172 Hartree
116	A1	0	4.25199 Hartree
117	B2	0	4.31404 Hartree
118	A1	0	4.35515 Hartree
119	A1	0	4.64945 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.22346
2	C	-0.23989
3	C	-0.22346
4	C	-0.24978
5	C	-0.04010
6	C	-0.24978
7	H	0.25441
8	Cl	-0.01241
9	H	0.25441
10	H	0.24394
11	H	0.24219
12	H	0.24394

Natural Atomic Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996359	-10.203516409 Hartree
2	C1 Val(2s)	0.968402015	-0.103317680 Hartree
3	C1 Ryd(3s)	0.000431531	1.302053883 Hartree
4	C1 Ryd(4s)	0.000048965	3.946997456 Hartree
5	C1 Val(2p)	0.990420369	-0.111032337 Hartree
6	C1 Ryd(3p)	0.000514954	0.614166011 Hartree
7	C1 Val(2p)	1.166557711	-0.040508057 Hartree
8	C1 Ryd(3p)	0.004847263	1.015055850 Hartree
9	C1 Val(2p)	1.084531154	-0.014129382 Hartree
10	C1 Ryd(3p)	0.004220302	0.791055101 Hartree
11	C1 Ryd(3d)	0.000392719	1.823749018 Hartree
12	C1 Ryd(3d)	0.000527787	1.905622921 Hartree
13	C1 Ryd(3d)	0.000973118	2.356217002 Hartree
14	C1 Ryd(3d)	0.000863145	2.217375435 Hartree
15	C1 Ryd(3d)	0.000730607	2.386404343 Hartree
16	C2 Cor(1s)	1.999996362	-10.200108303 Hartree
17	C2 Val(2s)	0.968953205	-0.101968437 Hartree
18	C2 Ryd(3s)	0.000447778	1.291659569 Hartree
19	C2 Ryd(4s)	0.000047610	3.955269569 Hartree
20	C2 Val(2p)	1.001408971	-0.109688411 Hartree
21	C2 Ryd(3p)	0.000698055	0.615888206 Hartree
22	C2 Val(2p)	1.056962222	-0.002750904 Hartree
23	C2 Ryd(3p)	0.004051740	0.687655135 Hartree
24	C2 Val(2p)	1.198975336	-0.049718165 Hartree
25	C2 Ryd(3p)	0.004896681	1.116615642 Hartree
26	C2 Ryd(3d)	0.000512606	1.937045089 Hartree
27	C2 Ryd(3d)	0.000352471	1.789464782 Hartree
28	C2 Ryd(3d)	0.000801619	2.376035374 Hartree
29	C2 Ryd(3d)	0.000649116	2.349591124 Hartree
30	C2 Ryd(3d)	0.001137713	2.226968054 Hartree
31	C3 Cor(1s)	1.999996359	-10.203516409 Hartree
32	C3 Val(2s)	0.968402015	-0.103317680 Hartree
33	C3 Ryd(3s)	0.000431531	1.302053884 Hartree
34	C3 Ryd(4s)	0.000048965	3.946997455 Hartree
35	C3 Val(2p)	0.990420369	-0.111032337 Hartree
36	C3 Ryd(3p)	0.000514954	0.614166011 Hartree
37	C3 Val(2p)	1.166557711	-0.040508057 Hartree
38	C3 Ryd(3p)	0.004847263	1.015055850 Hartree
39	C3 Val(2p)	1.084531154	-0.014129382 Hartree
40	C3 Ryd(3p)	0.004220302	0.791055101 Hartree
41	C3 Ryd(3d)	0.000392719	1.823749018 Hartree
42	C3 Ryd(3d)	0.000527787	1.905622921 Hartree
43	C3 Ryd(3d)	0.000973118	2.356217002 Hartree
44	C3 Ryd(3d)	0.000863145	2.217375435 Hartree
45	C3 Ryd(3d)	0.000730607	2.386404343 Hartree
46	C4 Cor(1s)	1.999996329	-10.204651716 Hartree
47	C4 Val(2s)	0.966831715	-0.101872984 Hartree
48	C4 Ryd(3s)	0.000846729	1.075269081 Hartree
49	C4 Ryd(4s)	0.000072748	4.171854880 Hartree
50	C4 Val(2p)	1.002070583	-0.113381445 Hartree
51	C4 Ryd(3p)	0.000743352	0.614336359 Hartree
52	C4 Val(2p)	1.166498809	-0.049818658 Hartree
53	C4 Ryd(3p)	0.004476733	0.982790189 Hartree
54	C4 Val(2p)	1.099687920	-0.022661211 Hartree
55	C4 Ryd(3p)	0.005019855	0.815941261 Hartree
56	C4 Ryd(3d)	0.000426212	1.824117082 Hartree
57	C4 Ryd(3d)	0.000474456	1.885407844 Hartree
58	C4 Ryd(3d)	0.001023591	2.333050069 Hartree
59	C4 Ryd(3d)	0.000891266	2.220303709 Hartree
60	C4 Ryd(3d)	0.000722317	2.369640119 Hartree
61	C5 Cor(1s)	1.999996283	-10.253641307 Hartree
62	C5 Val(2s)	0.936411571	-0.145653010 Hartree
63	C5 Ryd(3s)	0.000463932	1.192522591 Hartree
64	C5 Ryd(4s)	0.000094265	4.023073120 Hartree
65	C5 Val(2p)	1.067163619	-0.140439200 Hartree
66	C5 Ryd(3p)	0.000903585	0.644724164 Hartree
67	C5 Val(2p)	1.102678924	-0.036217946 Hartree
68	C5 Ryd(3p)	0.006906183	0.803049572 Hartree
69	C5 Val(2p)	0.912878900	-0.104879671 Hartree
70	C5 Ryd(3p)	0.006779004	1.028227217 Hartree
71	C5 Ryd(3d)	0.000674692	1.921866921 Hartree
72	C5 Ryd(3d)	0.001024254	1.775738814 Hartree
73	C5 Ryd(3d)	0.001107022	2.396375252 Hartree
74	C5 Ryd(3d)	0.000724851	2.339939772 Hartree
75	C5 Ryd(3d)	0.002297165	2.058765833 Hartree
76	C6 Cor(1s)	1.999996329	-10.204651716 Hartree
77	C6 Val(2s)	0.966831715	-0.101872984 Hartree
78	C6 Ryd(3s)	0.000846729	1.075269081 Hartree
79	C6 Ryd(4s)	0.000072748	4.171854880 Hartree
80	C6 Val(2p)	1.002070583	-0.113381445 Hartree
81	C6 Ryd(3p)	0.000743352	0.614336359 Hartree
82	C6 Val(2p)	1.166498809	-0.049818658 Hartree
83	C6 Ryd(3p)	0.004476733	0.982790189 Hartree
84	C6 Val(2p)	1.099687920	-0.022661211 Hartree
85	C6 Ryd(3p)	0.005019855	0.815941261 Hartree
86	C6 Ryd(3d)	0.000426212	1.824117082 Hartree
87	C6 Ryd(3d)	0.000474456	1.885407844 Hartree
88	C6 Ryd(3d)	0.001023591	2.333050069 Hartree
89	C6 Ryd(3d)	0.000891266	2.220303709 Hartree
90	C6 Ryd(3d)	0.000722317	2.369640119 Hartree
91	H7 Val(1s)	0.744575661	0.104937981 Hartree
92	H7 Ryd(2s)	0.001018822	0.574204208 Hartree
93	Cl8 Cor(1s)	1.999999989	-101.508098807 Hartree
94	Cl8 Cor(2s)	1.999995283	-9.501512313 Hartree
95	Cl8 Val(3s)	1.840602087	-0.711767424 Hartree
96	Cl8 Ryd(4s)	0.002655326	0.612801755 Hartree
97	Cl8 Ryd(5s)	0.000001475	4.255944174 Hartree
98	Cl8 Cor(2p)	1.999998468	-7.217361364 Hartree
99	Cl8 Val(3p)	1.932282574	-0.310067636 Hartree
100	Cl8 Ryd(4p)	0.001442047	0.477205068 Hartree
101	Cl8 Cor(2p)	1.999992765	-7.217030302 Hartree
102	Cl8 Val(3p)	1.972587850	-0.311257375 Hartree
103	Cl8 Ryd(4p)	0.001435020	0.498695133 Hartree
104	Cl8 Cor(2p)	1.999984282	-7.227008943 Hartree
105	Cl8 Val(3p)	1.248129092	-0.257631688 Hartree
106	Cl8 Ryd(4p)	0.003493861	0.445067718 Hartree
107	Cl8 Ryd(3d)	0.000022709	0.873402418 Hartree
108	Cl8 Ryd(3d)	0.002375087	0.936515614 Hartree
109	Cl8 Ryd(3d)	0.001184238	1.099271208 Hartree
110	Cl8 Ryd(3d)	0.000026790	0.888602243 Hartree
111	Cl8 Ryd(3d)	0.006197627	1.200631274 Hartree
112	H9 Val(1s)	0.744575661	0.104937981 Hartree
113	H9 Ryd(2s)	0.001018822	0.574204208 Hartree
114	H10 Val(1s)	0.755272588	0.101898400 Hartree
115	H10 Ryd(2s)	0.000785370	0.568581107 Hartree
116	H11 Val(1s)	0.757028702	0.102768697 Hartree
117	H11 Ryd(2s)	0.000782887	0.568640830 Hartree
118	H12 Val(1s)	0.755272588	0.101898400 Hartree
119	H12 Ryd(2s)	0.000785370	0.568581107 Hartree

Natural Hybrid Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996359	-10.203516409 Hartree
2	CR(1)C2 s(100.00%)	1.999996362	-10.200108303 Hartree
3	CR(1)C3 s(100.00%)	1.999996359	-10.203516409 Hartree
4	CR(1)C4 s(100.00%)	1.999996329	-10.204651716 Hartree
5	CR(1)C5 s(100.00%)	1.999996283	-10.253641307 Hartree
6	CR(1)C6 s(100.00%)	1.999996329	-10.204651716 Hartree
7	CR(1)Cl8 s(100.00%)	1.999999989	-101.508098807 Hartree
8	CR(2)Cl8 s(100.00%)	1.999995283	-9.501512313 Hartree
9	CR(3)Cl8 s(0.00%)p1.00(100.00%)	1.999998468	-7.217361364 Hartree
10	CR(4)Cl8 s(0.00%)p1.00(100.00%)	1.999992765	-7.217030302 Hartree
11	CR(5)Cl8 s(0.00%)p1.00(100.00%)	1.999984282	-7.227008943 Hartree
12	LP(1)Cl8 s(82.81%)p0.21(17.17%)d0.00(0.01%)	1.993847989	-0.681623767 Hartree
13	LP(2)Cl8 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.973397660	-0.311349275 Hartree
14	LP(3)Cl8 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.933270247	-0.310273330 Hartree
15	BD(1)C1(C2) 1s(35.62%)p1.81(64.32%)d0.00(0.06%)	0.999961460	-0.009648008 Hartree
16	BD(1)C2(C1) 2s(35.29%)p1.83(64.64%)d0.00(0.07%)	0.995942247	-0.007061578 Hartree
17	BD(2)C1(C2) 1s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.990818235	-0.111458754 Hartree
18	BD(2)C2(C1) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.001891637	-0.110329485 Hartree
19	BD(1)C1(C6) 1s(35.22%)p1.84(64.72%)d0.00(0.06%)	0.985825349	-0.006666967 Hartree
20	BD(1)C6(C1) 6s(35.70%)p1.80(64.24%)d0.00(0.07%)	1.002992421	-0.012240611 Hartree
21	BD(1)C1(H12) 1s(29.09%)p2.43(70.83%)d0.00(0.07%)	1.238605810	-0.123427220 Hartree
22	BD(1)H12(C1) 12s(100.00%)	0.755270904	0.102708728 Hartree
23	BD(1)C2(C3) 2s(35.29%)p1.83(64.64%)d0.00(0.07%)	0.995942247	-0.007061578 Hartree
24	BD(1)C3(C2) 3s(35.62%)p1.81(64.32%)d0.00(0.06%)	0.999961460	-0.009648008 Hartree
25	BD(1)C2(H11) 2s(29.35%)p2.40(70.58%)d0.00(0.07%)	1.238031099	-0.121746143 Hartree
26	BD(1)H11(C2) 11s(100.00%)	0.757027093	0.103559045 Hartree
27	BD(1)C3(C4) 3s(35.22%)p1.84(64.72%)d0.00(0.06%)	0.985825349	-0.006666967 Hartree
28	BD(1)C4(C3) 4s(35.70%)p1.80(64.24%)d0.00(0.07%)	1.002992421	-0.012240611 Hartree
29	BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.990819873	-0.111479528 Hartree
30	BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.002483744	-0.113775532 Hartree
31	BD(1)C3(H10) 3s(29.09%)p2.43(70.83%)d0.00(0.07%)	1.238605810	-0.123427220 Hartree
32	BD(1)H10(C3) 10s(100.00%)	0.755270904	0.102708728 Hartree
33	BD(1)C4(C5) 4s(34.69%)p1.88(65.24%)d0.00(0.07%)	0.986192654	-0.014815648 Hartree
34	BD(1)C5(C4) 5s(38.81%)p1.58(61.13%)d0.00(0.06%)	1.021155758	-0.040459526 Hartree
35	BD(1)C4(H9) 4s(29.55%)p2.38(70.38%)d0.00(0.07%)	1.248999307	-0.128696216 Hartree
36	BD(1)H9(C4) 9s(100.00%)	0.744573046	0.105958858 Hartree
37	BD(1)C5(C6) 5s(38.81%)p1.58(61.13%)d0.00(0.06%)	1.021155758	-0.040459526 Hartree
38	BD(1)C6(C5) 6s(34.69%)p1.88(65.24%)d0.00(0.07%)	0.986192654	-0.014815648 Hartree
39	BD(2)C5(C6) 5s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.067105264	-0.139990638 Hartree
40	BD(2)C6(C5) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.002399262	-0.112805769 Hartree
41	BD(1)C5(Cl8) 5s(22.28%)p3.48(77.51%)d0.01(0.22%)	0.913219304	-0.193673589 Hartree
42	BD(1)Cl8(C5) 8s(17.35%)p4.73(82.11%)d0.03(0.54%)	1.106614835	-0.269093747 Hartree
43	BD(1)C6(H7) 6s(29.55%)p2.38(70.38%)d0.00(0.07%)	1.248999307	-0.128696216 Hartree
44	BD(1)H7(C6) 7s(100.00%)	0.744573046	0.105958858 Hartree
45	RY(1)C1 s(0.25%)p99.99(92.49%)d28.98(7.26%)	0.004649958	1.258905135 Hartree
46	RY(2)C1 s(0.01%)p1.00(98.91%)d0.01(1.09%)	0.002295831	0.709867792 Hartree
47	RY(3)C1 s(0.00%)p1.00(0.81%)d99.99(99.19%)	0.000683957	1.931050214 Hartree
48	RY(4)C1 s(0.00%)p1.00(86.73%)d0.15(13.27%)	0.000352970	0.737477645 Hartree
49	RY(5)C1 s(3.49%)p0.32(1.13%)d27.33(95.38%)	0.000118300	2.295706281 Hartree
50	RY(6)C1 s(95.02%)p0.00(0.15%)d0.05(4.82%)	0.000106384	1.054631402 Hartree
51	RY(7)C1 s(97.84%)p0.00(0.08%)d0.02(2.08%)	0.000038052	4.191114644 Hartree
52	RY(8)C1 s(1.52%)p4.82(7.30%)d60.18(91.19%)	0.000003286	2.215909209 Hartree
53	RY(9)C1 s(1.94%)p0.03(0.07%)d50.44(97.99%)	0.000001382	2.270811684 Hartree
54	RY(10)C1 s(0.00%)p1.00(12.51%)d6.99(87.49%)	0.000000666	1.675436507 Hartree
55	RY(1)C2 s(0.15%)p99.99(92.35%)d50.85(7.50%)	0.004448305	1.260541132 Hartree
56	RY(2)C2 s(0.00%)p1.00(98.85%)d0.01(1.15%)	0.002296729	0.707140652 Hartree
57	RY(3)C2 s(0.00%)p1.00(4.63%)d20.59(95.37%)	0.000609279	1.873306125 Hartree
58	RY(4)C2 s(0.00%)p1.00(86.13%)d0.16(13.87%)	0.000471187	0.757683606 Hartree
59	RY(5)C2 s(0.00%)p1.00(1.21%)d81.50(98.79%)	0.000116218	2.342623458 Hartree
60	RY(6)C2 s(98.05%)p0.00(0.11%)d0.02(1.84%)	0.000103439	0.978878002 Hartree
61	RY(7)C2 s(98.63%)p0.00(0.02%)d0.01(1.35%)	0.000039412	4.214757451 Hartree
62	RY(8)C2 s(0.66%)p11.33(7.45%)d99.99(91.89%)	0.000003079	2.209461481 Hartree
63	RY(9)C2 s(0.00%)p1.00(9.28%)d9.78(90.72%)	0.000000001	1.712049421 Hartree
64	RY(10)C2 s(2.58%)p0.05(0.14%)d37.70(97.28%)	0.000000247	2.271824084 Hartree
65	RY(1)C3 s(0.25%)p99.99(92.49%)d28.98(7.26%)	0.004649958	1.258905135 Hartree
66	RY(2)C3 s(0.01%)p1.00(98.91%)d0.01(1.09%)	0.002295831	0.709867792 Hartree
67	RY(3)C3 s(0.00%)p1.00(0.36%)d99.99(99.64%)	0.000682590	1.936993035 Hartree
68	RY(4)C3 s(0.00%)p1.00(87.19%)d0.15(12.81%)	0.000352698	0.731377513 Hartree
69	RY(5)C3 s(3.49%)p0.32(1.13%)d27.33(95.38%)	0.000118300	2.295706281 Hartree
70	RY(6)C3 s(95.02%)p0.00(0.15%)d0.05(4.82%)	0.000106384	1.054631402 Hartree
71	RY(7)C3 s(97.84%)p0.00(0.08%)d0.02(2.08%)	0.000038052	4.191114643 Hartree
72	RY(8)C3 s(1.52%)p4.82(7.30%)d60.18(91.19%)	0.000003286	2.215909208 Hartree
73	RY(9)C3 s(1.94%)p0.03(0.07%)d50.44(97.99%)	0.000001382	2.270811685 Hartree
74	RY(10)C3 s(0.00%)p1.00(12.49%)d7.00(87.51%)	0.000000666	1.675614593 Hartree
75	RY(1)C4 s(0.29%)p99.99(94.37%)d18.49(5.34%)	0.004634595	1.182164495 Hartree
76	RY(2)C4 s(0.02%)p99.99(97.42%)d99.99(2.56%)	0.002623112	0.754662341 Hartree
77	RY(3)C4 s(0.00%)p1.00(54.94%)d0.82(45.06%)	0.000748221	1.195299051 Hartree
78	RY(4)C4 s(83.04%)p0.01(0.69%)d0.20(16.27%)	0.000490016	1.271841274 Hartree
79	RY(5)C4 s(0.00%)p1.00(41.42%)d1.41(58.58%)	0.000455918	1.362928592 Hartree
80	RY(6)C4 s(20.32%)p0.08(1.62%)d3.84(78.06%)	0.000086083	2.346247433 Hartree
81	RY(7)C4 s(91.82%)p0.01(0.52%)d0.08(7.66%)	0.000032750	3.943338231 Hartree
82	RY(8)C4 s(0.00%)p1.00(3.69%)d26.13(96.31%)	0.000026720	1.766027730 Hartree
83	RY(9)C4 s(3.31%)p1.66(5.51%)d27.56(91.18%)	0.000020230	2.138079344 Hartree
84	RY(10)C4 s(1.27%)p0.01(0.01%)d77.49(98.72%)	0.000000515	2.313915813 Hartree
85	RY(1)C5 s(0.26%)p99.99(93.60%)d23.64(6.14%)	0.006822688	1.126647176 Hartree
86	RY(2)C5 s(0.00%)p1.00(96.09%)d0.04(3.91%)	0.006795956	0.833405236 Hartree
87	RY(3)C5 s(0.00%)p1.00(45.44%)d1.20(54.56%)	0.001844483	1.239937944 Hartree
88	RY(4)C5 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.000786415	1.918499348 Hartree
89	RY(5)C5 s(55.25%)p0.07(3.70%)d0.74(41.05%)	0.000537315	1.345976947 Hartree
90	RY(6)C5 s(0.00%)p1.00(3.95%)d24.33(96.05%)	0.000508334	2.357375403 Hartree
91	RY(7)C5 s(43.85%)p0.06(2.65%)d1.22(53.50%)	0.000096147	1.707206070 Hartree
92	RY(8)C5 s(96.96%)p0.00(0.23%)d0.03(2.81%)	0.000050138	4.151270154 Hartree
93	RY(9)C5 s(0.00%)p1.00(54.37%)d0.84(45.63%)	0.000029988	1.183444044 Hartree
94	RY(10)C5 s(3.78%)p0.00(0.01%)d25.44(96.21%)	0.000000420	2.307914386 Hartree
95	RY(1)C6 s(0.29%)p99.99(94.37%)d18.49(5.34%)	0.004634595	1.182164495 Hartree
96	RY(2)C6 s(0.02%)p99.99(97.42%)d99.99(2.56%)	0.002623112	0.754662341 Hartree
97	RY(3)C6 s(0.00%)p1.00(58.14%)d0.72(41.86%)	0.000881679	1.151094612 Hartree
98	RY(4)C6 s(83.04%)p0.01(0.69%)d0.20(16.27%)	0.000490016	1.271841274 Hartree
99	RY(5)C6 s(0.00%)p1.00(38.31%)d1.61(61.69%)	0.000406909	1.405359889 Hartree
100	RY(6)C6 s(20.32%)p0.08(1.62%)d3.84(78.06%)	0.000086083	2.346247433 Hartree
101	RY(7)C6 s(91.82%)p0.01(0.52%)d0.08(7.66%)	0.000032750	3.943338232 Hartree
102	RY(8)C6 s(0.00%)p1.00(3.60%)d26.77(96.40%)	0.000026752	1.766831109 Hartree
103	RY(9)C6 s(3.31%)p1.66(5.51%)d27.56(91.18%)	0.000020230	2.138079344 Hartree
104	RY(10)C6 s(1.27%)p0.01(0.01%)d77.49(98.72%)	0.000000515	2.313915813 Hartree
105	RY(1)H7 s(100.00%)	0.001021437	0.573183331 Hartree
106	RY(1)Cl8 s(0.00%)p1.00(33.47%)d1.99(66.53%)	0.002821512	0.723133184 Hartree
107	RY(2)Cl8 s(0.00%)p1.00(55.27%)d0.81(44.73%)	0.001800997	0.691410885 Hartree
108	RY(3)Cl8 s(12.23%)p5.21(63.67%)d1.97(24.10%)	0.000604766	0.506703859 Hartree
109	RY(4)Cl8 s(2.11%)p3.66(7.73%)d42.68(90.16%)	0.000032485	0.942369379 Hartree
110	RY(5)Cl8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000022709	0.873402418 Hartree
111	RY(6)Cl8 s(0.00%)p1.00(66.56%)d0.50(33.44%)	0.000007949	0.690793192 Hartree
112	RY(7)Cl8 s(0.00%)p1.00(44.75%)d1.23(55.25%)	0.000008450	0.906647357 Hartree
113	RY(8)Cl8 s(60.97%)p0.00(0.13%)d0.64(38.90%)	0.000004834	1.114503495 Hartree
114	RY(9)Cl8 s(35.75%)p0.71(25.56%)d1.08(38.70%)	0.000001225	0.905141788 Hartree
115	RY(10)Cl8 s(88.77%)p0.04(3.62%)d0.09(7.60%)	0.000000124	3.915647044 Hartree
116	RY(1)H9 s(100.00%)	0.001021437	0.573183331 Hartree
117	RY(1)H10 s(100.00%)	0.000787054	0.567770779 Hartree
118	RY(1)H11 s(100.00%)	0.000784496	0.567850481 Hartree
119	RY(1)H12 s(100.00%)	0.000787054	0.567770779 Hartree

Natural Bond Orbitals

Display Range		- / 119
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999996359	-10.203516409 Hartree
2	CR(1)C2	2	1.999996362	-10.200108303 Hartree
3	CR(1)C3	3	1.999996359	-10.203516409 Hartree
4	CR(1)C4	4	1.999996329	-10.204651716 Hartree
5	CR(1)C5	5	1.999996283	-10.253641307 Hartree
6	CR(1)C6	6	1.999996329	-10.204651716 Hartree
7	CR(1)Cl8	7	1.999999989	-101.508098807 Hartree
8	CR(2)Cl8	8	1.999995283	-9.501512313 Hartree
9	CR(3)Cl8	9	1.999998468	-7.217361364 Hartree
10	CR(4)Cl8	10	1.999992765	-7.217030302 Hartree
11	CR(5)Cl8	11	1.999984282	-7.227008943 Hartree
12	LP(1)Cl8	12	1.993847989	-0.681623767 Hartree
13	LP(2)Cl8	13	1.973397660	-0.311349275 Hartree
14	LP(3)Cl8	14	1.933270247	-0.310273330 Hartree
15	BD(1)C1-C2	15, 16	1.981685579	-0.591615605 Hartree
16	BD(2)C1-C2	17, 18	1.660539271	-0.251265391 Hartree
17	BD(1)C1-C6	19, 20	1.973724343	-0.592705194 Hartree
18	BD(1)C1-H12	21, 22	1.982195734	-0.492777191 Hartree
19	BD(1)C2-C3	23, 24	1.981685579	-0.591615605 Hartree
20	BD(1)C2-H11	25, 26	1.983197363	-0.491779272 Hartree
21	BD(1)C3-C4	27, 28	1.973724343	-0.592705194 Hartree
22	BD(2)C3-C4	29, 30	1.666111114	-0.253299936 Hartree
23	BD(1)C3-H10	31, 32	1.982195734	-0.492777191 Hartree
24	BD(1)C4-C5	33, 34	1.982047403	-0.617216855 Hartree
25	BD(1)C4-H9	35, 36	1.981555754	-0.494625753 Hartree
26	BD(1)C5-C6	37, 38	1.982047403	-0.617216855 Hartree
27	BD(2)C5-C6	39, 40	1.680313857	-0.267250488 Hartree
28	BD(1)C5-Cl8	41, 42	1.989384861	-0.609911805 Hartree
29	BD(1)C6-H7	43, 44	1.981555754	-0.494625753 Hartree
30	BD*(1)C1-C2		0.014218128	0.574906018 Hartree
31	BD*(2)C1-C2		0.332170601	0.029477152 Hartree
32	BD*(1)C1-C6		0.015093427	0.573797616 Hartree
33	BD*(1)C1-H12		0.011680980	0.472058700 Hartree
34	BD*(1)C2-C3		0.014218128	0.574906018 Hartree
35	BD*(1)C2-H11		0.011860830	0.473592174 Hartree
36	BD*(1)C3-C4		0.015093427	0.573797616 Hartree
37	BD*(2)C3-C4		0.327192503	0.028044876 Hartree
38	BD*(1)C3-H10		0.011680980	0.472058700 Hartree
39	BD*(1)C4-C5		0.025301009	0.561941681 Hartree
40	BD*(1)C4-H9		0.012016599	0.471888396 Hartree
41	BD*(1)C5-C6		0.025301009	0.561941681 Hartree
42	BD*(2)C5-C6		0.389190669	0.014454081 Hartree
43	BD*(1)C5-Cl8		0.030449278	0.147144469 Hartree
44	BD*(1)C6-H7		0.012016599	0.471888396 Hartree
45	RY(1)C1	45	0.004649958	1.258905135 Hartree
46	RY(2)C1	46	0.002295831	0.709867792 Hartree
47	RY(3)C1	47	0.000683957	1.931050214 Hartree
48	RY(4)C1	48	0.000352970	0.737477645 Hartree
49	RY(5)C1	49	0.000118300	2.295706281 Hartree
50	RY(6)C1	50	0.000106384	1.054631402 Hartree
51	RY(7)C1	51	0.000038052	4.191114644 Hartree
52	RY(8)C1	52	0.000003286	2.215909209 Hartree
53	RY(9)C1	53	0.000001382	2.270811684 Hartree
54	RY(10)C1	54	0.000000666	1.675436507 Hartree
55	RY(1)C2	55	0.004448305	1.260541132 Hartree
56	RY(2)C2	56	0.002296729	0.707140652 Hartree
57	RY(3)C2	57	0.000609279	1.873306125 Hartree
58	RY(4)C2	58	0.000471187	0.757683606 Hartree
59	RY(5)C2	59	0.000116218	2.342623458 Hartree
60	RY(6)C2	60	0.000103439	0.978878002 Hartree
61	RY(7)C2	61	0.000039412	4.214757451 Hartree
62	RY(8)C2	62	0.000003079	2.209461481 Hartree
63	RY(9)C2	63	0.000000001	1.712049421 Hartree
64	RY(10)C2	64	0.000000247	2.271824084 Hartree
65	RY(1)C3	65	0.004649958	1.258905135 Hartree
66	RY(2)C3	66	0.002295831	0.709867792 Hartree
67	RY(3)C3	67	0.000682590	1.936993035 Hartree
68	RY(4)C3	68	0.000352698	0.731377513 Hartree
69	RY(5)C3	69	0.000118300	2.295706281 Hartree
70	RY(6)C3	70	0.000106384	1.054631402 Hartree
71	RY(7)C3	71	0.000038052	4.191114643 Hartree
72	RY(8)C3	72	0.000003286	2.215909208 Hartree
73	RY(9)C3	73	0.000001382	2.270811685 Hartree
74	RY(10)C3	74	0.000000666	1.675614593 Hartree
75	RY(1)C4	75	0.004634595	1.182164495 Hartree
76	RY(2)C4	76	0.002623112	0.754662341 Hartree
77	RY(3)C4	77	0.000748221	1.195299051 Hartree
78	RY(4)C4	78	0.000490016	1.271841274 Hartree
79	RY(5)C4	79	0.000455918	1.362928592 Hartree
80	RY(6)C4	80	0.000086083	2.346247433 Hartree
81	RY(7)C4	81	0.000032750	3.943338231 Hartree
82	RY(8)C4	82	0.000026720	1.766027730 Hartree
83	RY(9)C4	83	0.000020230	2.138079344 Hartree
84	RY(10)C4	84	0.000000515	2.313915813 Hartree
85	RY(1)C5	85	0.006822688	1.126647176 Hartree
86	RY(2)C5	86	0.006795956	0.833405236 Hartree
87	RY(3)C5	87	0.001844483	1.239937944 Hartree
88	RY(4)C5	88	0.000786415	1.918499348 Hartree
89	RY(5)C5	89	0.000537315	1.345976947 Hartree
90	RY(6)C5	90	0.000508334	2.357375403 Hartree
91	RY(7)C5	91	0.000096147	1.707206070 Hartree
92	RY(8)C5	92	0.000050138	4.151270154 Hartree
93	RY(9)C5	93	0.000029988	1.183444044 Hartree
94	RY(10)C5	94	0.000000420	2.307914386 Hartree
95	RY(1)C6	95	0.004634595	1.182164495 Hartree
96	RY(2)C6	96	0.002623112	0.754662341 Hartree
97	RY(3)C6	97	0.000881679	1.151094612 Hartree
98	RY(4)C6	98	0.000490016	1.271841274 Hartree
99	RY(5)C6	99	0.000406909	1.405359889 Hartree
100	RY(6)C6	100	0.000086083	2.346247433 Hartree
101	RY(7)C6	101	0.000032750	3.943338232 Hartree
102	RY(8)C6	102	0.000026752	1.766831109 Hartree
103	RY(9)C6	103	0.000020230	2.138079344 Hartree
104	RY(10)C6	104	0.000000515	2.313915813 Hartree
105	RY(1)H7	105	0.001021437	0.573183331 Hartree
106	RY(1)Cl8	106	0.002821512	0.723133184 Hartree
107	RY(2)Cl8	107	0.001800997	0.691410885 Hartree
108	RY(3)Cl8	108	0.000604766	0.506703859 Hartree
109	RY(4)Cl8	109	0.000032485	0.942369379 Hartree
110	RY(5)Cl8	110	0.000022709	0.873402418 Hartree
111	RY(6)Cl8	111	0.000007949	0.690793192 Hartree
112	RY(7)Cl8	112	0.000008450	0.906647357 Hartree
113	RY(8)Cl8	113	0.000004834	1.114503495 Hartree
114	RY(9)Cl8	114	0.000001225	0.905141788 Hartree
115	RY(10)Cl8	115	0.000000124	3.915647044 Hartree
116	RY(1)H9	116	0.001021437	0.573183331 Hartree
117	RY(1)H10	117	0.000787054	0.567770779 Hartree
118	RY(1)H11	118	0.000784496	0.567850481 Hartree
119	RY(1)H12	119	0.000787054	0.567770779 Hartree

Quote