WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H9ClO
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-731.374863741 Hartree
Dipole Moment	2.8951 Debye
Server	batch (155386)
CPU time	78.1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.273085
2	C	0.032785
3	O	-0.426760
4	C	-0.042239
5	C	-0.282258
6	C	-0.274861
7	H	0.145360
8	H	0.162534
9	H	0.144910
10	H	0.144607
11	H	0.161767
12	H	0.156457
13	Cl	-0.161653
14	H	0.193041
15	H	0.153297
16	H	0.166101

Molecular Orbitals

Display Range		- / 127
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.51437 Hartree
2	-	2	-19.17563 Hartree
3	-	2	-10.29693 Hartree
4	-	2	-10.24083 Hartree
5	-	2	-10.20079 Hartree
6	-	2	-10.19523 Hartree
7	-	2	-10.19493 Hartree
8	-	2	-9.43118 Hartree
9	-	2	-7.19428 Hartree
10	-	2	-7.18582 Hartree
11	-	2	-7.18555 Hartree
12	-	2	-1.06576 Hartree
13	-	2	-0.82741 Hartree
14	-	2	-0.80653 Hartree
15	-	2	-0.75630 Hartree
16	-	2	-0.65873 Hartree
17	-	2	-0.64475 Hartree
18	-	2	-0.55777 Hartree
19	-	2	-0.51890 Hartree
20	-	2	-0.48455 Hartree
21	-	2	-0.46795 Hartree
22	-	2	-0.44914 Hartree
23	-	2	-0.43849 Hartree
24	-	2	-0.41261 Hartree
25	-	2	-0.39345 Hartree
26	-	2	-0.36767 Hartree
27	-	2	-0.35048 Hartree
28	-	2	-0.34078 Hartree
29	-	2	-0.32003 Hartree
30	-	2	-0.29222 Hartree
31	-	2	-0.28286 Hartree
32	-	2	-0.27581 Hartree
33	-	0	0.02059 Hartree
34	-	0	0.07967 Hartree
35	-	0	0.11085 Hartree
36	-	0	0.12157 Hartree
37	-	0	0.13038 Hartree
38	-	0	0.14030 Hartree
39	-	0	0.15752 Hartree
40	-	0	0.16144 Hartree
41	-	0	0.16691 Hartree
42	-	0	0.17297 Hartree
43	-	0	0.18104 Hartree
44	-	0	0.21312 Hartree
45	-	0	0.22998 Hartree
46	-	0	0.24676 Hartree
47	-	0	0.25037 Hartree
48	-	0	0.27430 Hartree
49	-	0	0.41153 Hartree
50	-	0	0.44947 Hartree
51	-	0	0.47192 Hartree
52	-	0	0.49011 Hartree
53	-	0	0.50776 Hartree
54	-	0	0.52485 Hartree
55	-	0	0.54000 Hartree
56	-	0	0.55390 Hartree
57	-	0	0.56001 Hartree
58	-	0	0.57255 Hartree
59	-	0	0.58924 Hartree
60	-	0	0.63097 Hartree
61	-	0	0.64075 Hartree
62	-	0	0.67322 Hartree
63	-	0	0.70313 Hartree
64	-	0	0.72187 Hartree
65	-	0	0.76566 Hartree
66	-	0	0.81970 Hartree
67	-	0	0.82603 Hartree
68	-	0	0.83465 Hartree
69	-	0	0.85059 Hartree
70	-	0	0.86473 Hartree
71	-	0	0.87045 Hartree
72	-	0	0.88007 Hartree
73	-	0	0.89435 Hartree
74	-	0	0.92071 Hartree
75	-	0	0.94020 Hartree
76	-	0	0.94435 Hartree
77	-	0	0.95435 Hartree
78	-	0	0.96681 Hartree
79	-	0	0.98238 Hartree
80	-	0	1.00453 Hartree
81	-	0	1.09065 Hartree
82	-	0	1.11056 Hartree
83	-	0	1.13285 Hartree
84	-	0	1.18046 Hartree
85	-	0	1.29416 Hartree
86	-	0	1.33466 Hartree
87	-	0	1.39406 Hartree
88	-	0	1.41310 Hartree
89	-	0	1.44200 Hartree
90	-	0	1.50167 Hartree
91	-	0	1.58300 Hartree
92	-	0	1.60682 Hartree
93	-	0	1.69988 Hartree
94	-	0	1.71255 Hartree
95	-	0	1.74960 Hartree
96	-	0	1.79560 Hartree
97	-	0	1.85928 Hartree
98	-	0	1.89738 Hartree
99	-	0	1.92023 Hartree
100	-	0	1.93389 Hartree
101	-	0	1.96698 Hartree
102	-	0	2.00134 Hartree
103	-	0	2.03396 Hartree
104	-	0	2.10009 Hartree
105	-	0	2.15826 Hartree
106	-	0	2.16928 Hartree
107	-	0	2.20698 Hartree
108	-	0	2.26497 Hartree
109	-	0	2.34678 Hartree
110	-	0	2.36555 Hartree
111	-	0	2.37901 Hartree
112	-	0	2.38676 Hartree
113	-	0	2.41507 Hartree
114	-	0	2.49010 Hartree
115	-	0	2.60626 Hartree
116	-	0	2.66301 Hartree
117	-	0	2.67421 Hartree
118	-	0	2.73332 Hartree
119	-	0	2.81021 Hartree
120	-	0	2.92577 Hartree
121	-	0	3.94306 Hartree
122	-	0	4.15495 Hartree
123	-	0	4.19262 Hartree
124	-	0	4.30550 Hartree
125	-	0	4.39287 Hartree
126	-	0	4.51115 Hartree
127	-	0	4.53686 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.50962
2	C	0.13576
3	O	-0.55504
4	C	-0.11813
5	C	-0.49705
6	C	-0.47056
7	H	0.24732
8	H	0.24517
9	H	0.23428
10	H	0.24774
11	H	0.22138
12	H	0.23646
13	Cl	-0.18100
14	H	0.25605
15	H	0.24577
16	H	0.26147

Natural Atomic Orbitals

Display Range		- / 127
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997101	-10.200765631 Hartree
2	C1 Val(2s)	1.052469706	-0.184829116 Hartree
3	C1 Ryd(3s)	0.000865393	1.464451308 Hartree
4	C1 Ryd(4s)	0.000039953	4.247283660 Hartree
5	C1 Val(2p)	1.145851442	-0.084390019 Hartree
6	C1 Ryd(3p)	0.003093522	0.742557172 Hartree
7	C1 Val(2p)	1.140894309	-0.088050796 Hartree
8	C1 Ryd(3p)	0.002573209	0.693647929 Hartree
9	C1 Val(2p)	1.157516272	-0.083790827 Hartree
10	C1 Ryd(3p)	0.002002682	0.683052685 Hartree
11	C1 Ryd(3d)	0.001411919	2.209618800 Hartree
12	C1 Ryd(3d)	0.001161447	2.195959703 Hartree
13	C1 Ryd(3d)	0.000183261	1.883695696 Hartree
14	C1 Ryd(3d)	0.000372629	1.963555062 Hartree
15	C1 Ryd(3d)	0.001182332	2.109568093 Hartree
16	C2 Cor(1s)	1.999996240	-10.296902282 Hartree
17	C2 Val(2s)	1.009029987	-0.224344181 Hartree
18	C2 Ryd(3s)	0.002580892	1.235341443 Hartree
19	C2 Ryd(4s)	0.000065580	4.294200143 Hartree
20	C2 Val(2p)	0.935023482	-0.109585802 Hartree
21	C2 Ryd(3p)	0.003727153	0.713748560 Hartree
22	C2 Val(2p)	0.834016633	-0.055636353 Hartree
23	C2 Ryd(3p)	0.010275801	0.618925431 Hartree
24	C2 Val(2p)	1.054935952	-0.136562978 Hartree
25	C2 Ryd(3p)	0.005380793	0.842638586 Hartree
26	C2 Ryd(3d)	0.001970534	2.263289912 Hartree
27	C2 Ryd(3d)	0.002667738	2.011205646 Hartree
28	C2 Ryd(3d)	0.001023399	1.919475020 Hartree
29	C2 Ryd(3d)	0.002004372	2.056560053 Hartree
30	C2 Ryd(3d)	0.001543720	2.107178350 Hartree
31	O3 Cor(1s)	1.999998910	-19.175604103 Hartree
32	O3 Val(2s)	1.607028302	-0.705677478 Hartree
33	O3 Ryd(3s)	0.001330744	1.732220165 Hartree
34	O3 Ryd(4s)	0.000053926	3.801457098 Hartree
35	O3 Val(2p)	1.618078246	-0.290955462 Hartree
36	O3 Ryd(3p)	0.002212877	1.274079330 Hartree
37	O3 Val(2p)	1.655284838	-0.307816636 Hartree
38	O3 Ryd(3p)	0.001951773	1.216359149 Hartree
39	O3 Val(2p)	1.658634000	-0.300437293 Hartree
40	O3 Ryd(3p)	0.001837914	1.212705690 Hartree
41	O3 Ryd(3d)	0.001954045	2.231759913 Hartree
42	O3 Ryd(3d)	0.001690857	2.201245082 Hartree
43	O3 Ryd(3d)	0.001815434	1.976472526 Hartree
44	O3 Ryd(3d)	0.001372977	2.092265118 Hartree
45	O3 Ryd(3d)	0.001797158	2.116588523 Hartree
46	C4 Cor(1s)	1.999996748	-10.240804863 Hartree
47	C4 Val(2s)	1.035190036	-0.189243168 Hartree
48	C4 Ryd(3s)	0.001379936	1.321082110 Hartree
49	C4 Ryd(4s)	0.000055936	4.301599450 Hartree
50	C4 Val(2p)	0.979392725	-0.067289818 Hartree
51	C4 Ryd(3p)	0.003686859	0.701087050 Hartree
52	C4 Val(2p)	1.142536802	-0.082221665 Hartree
53	C4 Ryd(3p)	0.003602932	0.712571668 Hartree
54	C4 Val(2p)	0.942400708	-0.065770631 Hartree
55	C4 Ryd(3p)	0.003244142	0.664628100 Hartree
56	C4 Ryd(3d)	0.001368095	2.202802231 Hartree
57	C4 Ryd(3d)	0.002086712	2.237834742 Hartree
58	C4 Ryd(3d)	0.000619991	1.963271683 Hartree
59	C4 Ryd(3d)	0.000900291	1.973520277 Hartree
60	C4 Ryd(3d)	0.001671173	2.118706472 Hartree
61	C5 Cor(1s)	1.999997114	-10.195163492 Hartree
62	C5 Val(2s)	1.051678463	-0.179225029 Hartree
63	C5 Ryd(3s)	0.000620669	1.453683211 Hartree
64	C5 Ryd(4s)	0.000039273	4.263296707 Hartree
65	C5 Val(2p)	1.144090115	-0.077697272 Hartree
66	C5 Ryd(3p)	0.001517708	0.630343546 Hartree
67	C5 Val(2p)	1.042695345	-0.060268722 Hartree
68	C5 Ryd(3p)	0.001354665	0.613179257 Hartree
69	C5 Val(2p)	1.247134896	-0.093817634 Hartree
70	C5 Ryd(3p)	0.003792899	0.868908355 Hartree
71	C5 Ryd(3d)	0.000882071	2.250573122 Hartree
72	C5 Ryd(3d)	0.001617474	2.186415335 Hartree
73	C5 Ryd(3d)	0.000254832	1.870099294 Hartree
74	C5 Ryd(3d)	0.000447576	1.993612754 Hartree
75	C5 Ryd(3d)	0.000925583	2.097331441 Hartree
76	C6 Cor(1s)	1.999997126	-10.194948118 Hartree
77	C6 Val(2s)	1.041429584	-0.171851948 Hartree
78	C6 Ryd(3s)	0.000600221	1.448131213 Hartree
79	C6 Ryd(4s)	0.000040495	4.280507841 Hartree
80	C6 Val(2p)	1.134116327	-0.072057593 Hartree
81	C6 Ryd(3p)	0.003214390	0.745850678 Hartree
82	C6 Val(2p)	1.132041298	-0.072258604 Hartree
83	C6 Ryd(3p)	0.003287806	0.718493707 Hartree
84	C6 Val(2p)	1.150134056	-0.073519132 Hartree
85	C6 Ryd(3p)	0.001615080	0.667955630 Hartree
86	C6 Ryd(3d)	0.001226258	2.210800211 Hartree
87	C6 Ryd(3d)	0.001214721	2.210310075 Hartree
88	C6 Ryd(3d)	0.000182798	1.886845944 Hartree
89	C6 Ryd(3d)	0.000437760	1.974068989 Hartree
90	C6 Ryd(3d)	0.001026022	2.133482659 Hartree
91	H7 Val(1s)	0.751696240	0.102801202 Hartree
92	H7 Ryd(2s)	0.000985205	0.645042731 Hartree
93	H8 Val(1s)	0.753012308	0.104647741 Hartree
94	H8 Ryd(2s)	0.001814256	0.676296236 Hartree
95	H9 Val(1s)	0.763641663	0.091601935 Hartree
96	H9 Ryd(2s)	0.002076667	0.661948763 Hartree
97	H10 Val(1s)	0.751048500	0.095118688 Hartree
98	H10 Ryd(2s)	0.001209338	0.645207612 Hartree
99	H11 Val(1s)	0.776351847	0.089110844 Hartree
100	H11 Ryd(2s)	0.002269799	0.667746133 Hartree
101	H12 Val(1s)	0.762663473	0.098795897 Hartree
102	H12 Ryd(2s)	0.000873649	0.611640441 Hartree
103	Cl13 Cor(1s)	1.999999996	-101.351843130 Hartree
104	Cl13 Cor(2s)	1.999995298	-9.593450486 Hartree
105	Cl13 Val(3s)	1.892433387	-0.713781392 Hartree
106	Cl13 Ryd(4s)	0.001907225	0.609375765 Hartree
107	Cl13 Ryd(5s)	0.000003300	4.274160172 Hartree
108	Cl13 Cor(2p)	1.999990695	-7.189986580 Hartree
109	Cl13 Val(3p)	1.655887805	-0.271454526 Hartree
110	Cl13 Ryd(4p)	0.001707900	0.546764852 Hartree
111	Cl13 Cor(2p)	1.999996846	-7.185656055 Hartree
112	Cl13 Val(3p)	1.970197244	-0.289162594 Hartree
113	Cl13 Ryd(4p)	0.000688794	0.534204613 Hartree
114	Cl13 Cor(2p)	1.999994776	-7.189894737 Hartree
115	Cl13 Val(3p)	1.650034198	-0.269026117 Hartree
116	Cl13 Ryd(4p)	0.002000751	0.503506637 Hartree
117	Cl13 Ryd(3d)	0.000505370	0.949682437 Hartree
118	Cl13 Ryd(3d)	0.003192056	1.116747984 Hartree
119	Cl13 Ryd(3d)	0.000428367	0.964531196 Hartree
120	Cl13 Ryd(3d)	0.001039655	1.013590385 Hartree
121	Cl13 Ryd(3d)	0.000999696	1.011702067 Hartree
122	H14 Val(1s)	0.742313408	0.113756959 Hartree
123	H14 Ryd(2s)	0.001637737	0.571529049 Hartree
124	H15 Val(1s)	0.752260015	0.084974579 Hartree
125	H15 Ryd(2s)	0.001969530	0.666505264 Hartree
126	H16 Val(1s)	0.737240948	0.105188151 Hartree
127	H16 Ryd(2s)	0.001286888	0.645666779 Hartree

Natural Hybrid Orbitals

Display Range		- / 127
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997101	-10.200765631 Hartree
2	CR(1)C2 s(100.00%)	1.999996240	-10.296902282 Hartree
3	CR(1)O3 s(100.00%)	1.999998910	-19.175604103 Hartree
4	CR(1)C4 s(100.00%)	1.999996748	-10.240804863 Hartree
5	CR(1)C5 s(100.00%)	1.999997114	-10.195163492 Hartree
6	CR(1)C6 s(100.00%)	1.999997126	-10.194948118 Hartree
7	CR(1)Cl13 s(100.00%)	1.999999996	-101.351843130 Hartree
8	CR(2)Cl13 s(100.00%)	1.999995298	-9.593450486 Hartree
9	CR(3)Cl13 s(0.00%)p1.00(100.00%)	1.999990695	-7.189986580 Hartree
10	CR(4)Cl13 s(0.00%)p1.00(100.00%)	1.999996846	-7.185656055 Hartree
11	CR(5)Cl13 s(0.00%)p1.00(100.00%)	1.999994776	-7.189894737 Hartree
12	LP(1)O3 s(38.93%)p1.57(60.99%)d0.00(0.08%)	1.960589914	-0.474713408 Hartree
13	LP(2)O3 s(2.45%)p39.71(97.44%)d0.05(0.11%)	1.860539783	-0.315717009 Hartree
14	LP(1)Cl13 s(86.10%)p0.16(13.89%)d0.00(0.00%)	1.996524591	-0.677380093 Hartree
15	LP(2)Cl13 s(0.28%)p99.99(99.71%)d0.05(0.01%)	1.981622279	-0.291698320 Hartree
16	LP(3)Cl13 s(0.07%)p99.99(99.92%)d0.27(0.02%)	1.966839877	-0.290152006 Hartree
17	BD(1)C1(C2) 1s(25.79%)p2.87(74.14%)d0.00(0.07%)	1.005207418	-0.091160176 Hartree
18	BD(1)C2(C1) 2s(33.33%)p2.00(66.61%)d0.00(0.06%)	1.019687899	-0.112672144 Hartree
19	BD(1)C1(C6) 1s(27.57%)p2.63(72.38%)d0.00(0.05%)	1.013106069	-0.078396855 Hartree
20	BD(1)C6(C1) 6s(26.35%)p2.79(73.60%)d0.00(0.05%)	0.984819797	-0.068396023 Hartree
21	BD(1)C1(H15) 1s(22.47%)p3.45(77.44%)d0.00(0.09%)	1.231521571	-0.127787330 Hartree
22	BD(1)H15(C1) 15s(100.00%)	0.752251344	0.086969377 Hartree
23	BD(1)C1(H16) 1s(24.14%)p3.14(75.78%)d0.00(0.08%)	1.252422965	-0.126430697 Hartree
24	BD(1)H16(C1) 16s(100.00%)	0.737238181	0.106335650 Hartree
25	BD(1)C2(O3) 2s(23.08%)p3.32(76.69%)d0.01(0.23%)	0.676801935	-0.034871428 Hartree
26	BD(1)O3(C2) 3s(31.41%)p2.18(68.42%)d0.01(0.17%)	1.355553816	-0.416623076 Hartree
27	BD(1)C2(Cl13) 2s(15.59%)p5.40(84.22%)d0.01(0.20%)	0.885189020	-0.194801856 Hartree
28	BD(1)Cl13(C2) 13s(13.65%)p6.30(86.01%)d0.03(0.34%)	1.231541229	-0.273514419 Hartree
29	BD(1)C2(H14) 2s(28.09%)p2.56(71.81%)d0.00(0.11%)	1.260225162	-0.153377255 Hartree
30	BD(1)H14(C2) 14s(100.00%)	0.742292884	0.116856948 Hartree
31	BD(1)O3(C4) 3s(27.17%)p2.68(72.68%)d0.01(0.15%)	1.371273732	-0.395357270 Hartree
32	BD(1)C4(O3) 4s(18.71%)p4.33(81.07%)d0.01(0.22%)	0.643604293	-0.036501379 Hartree
33	BD(1)C4(C5) 4s(30.06%)p2.32(69.87%)d0.00(0.06%)	0.995045166	-0.079635377 Hartree
34	BD(1)C5(C4) 5s(26.20%)p2.81(73.74%)d0.00(0.06%)	1.016696426	-0.080499445 Hartree
35	BD(1)C4(H11) 4s(25.72%)p2.88(74.18%)d0.00(0.10%)	1.235873026	-0.133047077 Hartree
36	BD(1)H11(C4) 11s(100.00%)	0.776325917	0.092461190 Hartree
37	BD(1)C4(H12) 4s(25.49%)p2.92(74.41%)d0.00(0.10%)	1.233665143	-0.127484296 Hartree
38	BD(1)H12(C4) 12s(100.00%)	0.762660945	0.099857685 Hartree
39	BD(1)C5(C6) 5s(27.14%)p2.68(72.81%)d0.00(0.05%)	1.003660783	-0.072697845 Hartree
40	BD(1)C6(C5) 6s(26.67%)p2.75(73.28%)d0.00(0.05%)	0.994161787	-0.070010327 Hartree
41	BD(1)C5(H9) 5s(23.01%)p3.34(76.90%)d0.00(0.09%)	1.233645933	-0.120667987 Hartree
42	BD(1)H9(C5) 9s(100.00%)	0.763632439	0.093640714 Hartree
43	BD(1)C5(H10) 5s(23.62%)p3.23(76.29%)d0.00(0.09%)	1.236729844	-0.120668349 Hartree
44	BD(1)H10(C5) 10s(100.00%)	0.751046338	0.096114238 Hartree
45	BD(1)C6(H7) 6s(23.75%)p3.21(76.17%)d0.00(0.08%)	1.240387024	-0.116740200 Hartree
46	BD(1)H7(C6) 7s(100.00%)	0.751694842	0.103604815 Hartree
47	BD(1)C6(H8) 6s(23.18%)p3.31(76.74%)d0.00(0.09%)	1.243998504	-0.118109429 Hartree
48	BD(1)H8(C6) 8s(100.00%)	0.753003568	0.106657511 Hartree
49	RY(1)C1 s(0.61%)p99.99(94.71%)d7.64(4.68%)	0.003720534	1.009407363 Hartree
50	RY(2)C1 s(0.15%)p99.99(90.14%)d64.71(9.71%)	0.001594789	0.777969002 Hartree
51	RY(3)C1 s(21.22%)p3.16(67.12%)d0.55(11.66%)	0.000873000	1.051884073 Hartree
52	RY(4)C1 s(71.94%)p0.18(12.76%)d0.21(15.31%)	0.000585758	1.539707135 Hartree
53	RY(5)C1 s(1.59%)p2.19(3.49%)d59.51(94.91%)	0.000208708	2.015912771 Hartree
54	RY(6)C1 s(1.12%)p2.74(3.06%)d85.89(95.82%)	0.000158752	1.903139149 Hartree
55	RY(7)C1 s(3.79%)p5.73(21.74%)d19.63(74.46%)	0.000126173	1.838547928 Hartree
56	RY(8)C1 s(0.12%)p31.70(3.80%)d99.99(96.08%)	0.000075277	2.134476398 Hartree
57	RY(9)C1 s(8.94%)p0.27(2.42%)d9.92(88.64%)	0.000009855	2.094599912 Hartree
58	RY(10)C1 s(90.55%)p0.01(1.02%)d0.09(8.43%)	0.000007208	3.810460676 Hartree
59	RY(1)C2 s(3.61%)p25.18(90.96%)d1.50(5.43%)	0.009403050	0.689693175 Hartree
60	RY(2)C2 s(8.25%)p9.22(76.05%)d1.90(15.70%)	0.004332847	1.126776780 Hartree
61	RY(3)C2 s(0.01%)p99.99(88.87%)d99.99(11.11%)	0.003348212	0.783988054 Hartree
62	RY(4)C2 s(8.40%)p1.28(10.75%)d9.63(80.85%)	0.002806226	1.781469854 Hartree
63	RY(5)C2 s(1.91%)p1.02(1.96%)d50.20(96.13%)	0.001154591	2.115036805 Hartree
64	RY(6)C2 s(33.45%)p0.12(4.11%)d1.87(62.44%)	0.000672959	1.736342297 Hartree
65	RY(7)C2 s(4.07%)p0.79(3.21%)d22.81(92.73%)	0.000362378	2.115794679 Hartree
66	RY(8)C2 s(25.33%)p0.27(6.83%)d2.68(67.83%)	0.000156791	2.150323951 Hartree
67	RY(9)C2 s(34.60%)p0.45(15.48%)d1.44(49.92%)	0.000088139	1.744780118 Hartree
68	RY(10)C2 s(80.28%)p0.03(2.46%)d0.21(17.26%)	0.000016827	3.787950801 Hartree
69	RY(1)O3 s(0.40%)p99.99(97.74%)d4.70(1.86%)	0.003024438	1.119495862 Hartree
70	RY(2)O3 s(22.22%)p3.14(69.66%)d0.37(8.12%)	0.002632360	1.107445286 Hartree
71	RY(3)O3 s(73.55%)p0.32(23.52%)d0.04(2.93%)	0.000801010	1.823669726 Hartree
72	RY(4)O3 s(1.83%)p36.29(66.56%)d17.23(31.61%)	0.000412155	2.008903057 Hartree
73	RY(5)O3 s(0.79%)p0.78(0.62%)d99.99(98.59%)	0.000093707	2.024503469 Hartree
74	RY(6)O3 s(19.87%)p0.60(12.02%)d3.43(68.11%)	0.000059058	2.365303266 Hartree
75	RY(7)O3 s(10.86%)p0.16(1.70%)d8.05(87.44%)	0.000036179	2.213319002 Hartree
76	RY(8)O3 s(43.28%)p0.21(9.20%)d1.10(47.52%)	0.000016248	2.756109957 Hartree
77	RY(9)O3 s(3.01%)p5.91(17.75%)d26.36(79.24%)	0.000008816	2.004326123 Hartree
78	RY(10)O3 s(24.23%)p0.07(1.71%)d3.06(74.07%)	0.000001875	2.429600739 Hartree
79	RY(1)C4 s(5.17%)p16.67(86.18%)d1.67(8.65%)	0.003864992	1.122236804 Hartree
80	RY(2)C4 s(4.53%)p18.48(83.72%)d2.59(11.75%)	0.003110536	0.765271813 Hartree
81	RY(3)C4 s(18.65%)p0.13(2.38%)d4.23(78.97%)	0.001350256	1.874463275 Hartree
82	RY(4)C4 s(0.43%)p99.99(49.80%)d99.99(49.76%)	0.000776798	1.383423450 Hartree
83	RY(5)C4 s(30.55%)p0.54(16.55%)d1.73(52.90%)	0.000372799	1.703105783 Hartree
84	RY(6)C4 s(13.18%)p0.68(8.94%)d5.91(77.89%)	0.000241469	1.978432016 Hartree
85	RY(7)C4 s(5.98%)p4.86(29.07%)d10.87(64.95%)	0.000135883	1.795033468 Hartree
86	RY(8)C4 s(24.86%)p0.69(17.11%)d2.34(58.04%)	0.000081044	1.642115292 Hartree
87	RY(9)C4 s(54.53%)p0.01(0.34%)d0.83(45.13%)	0.000009379	3.251951743 Hartree
88	RY(10)C4 s(42.15%)p0.15(6.38%)d1.22(51.47%)	0.000005555	2.653212986 Hartree
89	RY(1)C5 s(3.50%)p25.58(89.59%)d1.97(6.90%)	0.003528310	1.074166064 Hartree
90	RY(2)C5 s(1.95%)p39.81(77.56%)d10.52(20.49%)	0.001196477	0.944313441 Hartree
91	RY(3)C5 s(0.19%)p99.99(87.07%)d68.56(12.74%)	0.000820556	0.814001543 Hartree
92	RY(4)C5 s(83.03%)p0.05(4.27%)d0.15(12.70%)	0.000351200	1.737287008 Hartree
93	RY(5)C5 s(5.70%)p1.21(6.91%)d15.34(87.39%)	0.000168885	1.909630499 Hartree
94	RY(6)C5 s(4.47%)p1.82(8.15%)d19.56(87.38%)	0.000130710	1.989721511 Hartree
95	RY(7)C5 s(0.28%)p25.54(7.03%)d99.99(92.69%)	0.000081402	2.101707301 Hartree
96	RY(8)C5 s(9.63%)p1.72(16.53%)d7.66(73.83%)	0.000029135	1.917637752 Hartree
97	RY(9)C5 s(6.85%)p0.19(1.28%)d13.42(91.88%)	0.000009583	1.962110828 Hartree
98	RY(10)C5 s(84.44%)p0.02(1.86%)d0.16(13.70%)	0.000002323	3.760392045 Hartree
99	RY(1)C6 s(3.67%)p24.56(90.02%)d1.72(6.32%)	0.004324429	1.063722927 Hartree
100	RY(2)C6 s(0.91%)p84.56(77.08%)d24.14(22.01%)	0.001398503	0.979791333 Hartree
101	RY(3)C6 s(0.02%)p99.99(92.15%)d99.99(7.83%)	0.000795193	0.752531690 Hartree
102	RY(4)C6 s(78.37%)p0.02(1.84%)d0.25(19.79%)	0.000341560	1.766466358 Hartree
103	RY(5)C6 s(1.25%)p1.58(1.98%)d77.42(96.77%)	0.000164586	1.868868248 Hartree
104	RY(6)C6 s(4.05%)p1.98(8.03%)d21.70(87.92%)	0.000088828	2.143666841 Hartree
105	RY(7)C6 s(15.71%)p0.84(13.25%)d4.52(71.05%)	0.000057288	2.253672458 Hartree
106	RY(8)C6 s(4.52%)p1.95(8.78%)d19.20(86.70%)	0.000021137	1.944175710 Hartree
107	RY(9)C6 s(11.48%)p0.26(2.99%)d7.45(85.52%)	0.000005200	1.853014362 Hartree
108	RY(10)C6 s(80.08%)p0.05(4.10%)d0.20(15.82%)	0.000002980	3.634105719 Hartree
109	RY(1)H7 s(100.00%)	0.000986602	0.644239118 Hartree
110	RY(1)H8 s(100.00%)	0.001822997	0.674286466 Hartree
111	RY(1)H9 s(100.00%)	0.002085891	0.659909983 Hartree
112	RY(1)H10 s(100.00%)	0.001211501	0.644212062 Hartree
113	RY(1)H11 s(100.00%)	0.002295729	0.664395786 Hartree
114	RY(1)H12 s(100.00%)	0.000876177	0.610578653 Hartree
115	RY(1)Cl13 s(25.09%)p2.01(50.34%)d0.98(24.57%)	0.002202168	0.579496630 Hartree
116	RY(2)Cl13 s(0.07%)p99.99(47.42%)d99.99(52.51%)	0.001344881	0.710393141 Hartree
117	RY(3)Cl13 s(0.02%)p99.99(37.32%)d99.99(62.67%)	0.000772017	0.762193040 Hartree
118	RY(4)Cl13 s(19.97%)p1.71(34.05%)d2.30(45.99%)	0.000091977	0.891610103 Hartree
119	RY(5)Cl13 s(18.09%)p1.26(22.88%)d3.26(59.03%)	0.000027876	0.745591212 Hartree
120	RY(6)Cl13 s(0.71%)p12.77(9.08%)d99.99(90.20%)	0.000024539	1.008076196 Hartree
121	RY(7)Cl13 s(5.67%)p3.59(20.35%)d13.04(73.97%)	0.000023276	0.855808318 Hartree
122	RY(8)Cl13 s(28.12%)p1.10(30.83%)d1.46(41.05%)	0.000006219	0.850351456 Hartree
123	RY(9)Cl13 s(3.18%)p14.99(47.70%)d15.44(49.12%)	0.000004420	0.868133966 Hartree
124	RY(10)Cl13 s(98.98%)p0.01(0.51%)d0.01(0.52%)	0.000000400	4.241932252 Hartree
125	RY(1)H14 s(100.00%)	0.001658261	0.568429060 Hartree
126	RY(1)H15 s(100.00%)	0.001978202	0.664510466 Hartree
127	RY(1)H16 s(100.00%)	0.001289655	0.644519279 Hartree

Natural Bond Orbitals

Display Range		- / 127
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	212	1.999997101	-10.200765631 Hartree
2	CR(1)C2	213	1.999996240	-10.296902282 Hartree
3	CR(1)O3	214	1.999998910	-19.175604103 Hartree
4	CR(1)C4	215	1.999996748	-10.240804863 Hartree
5	CR(1)C5	216	1.999997114	-10.195163492 Hartree
6	CR(1)C6	217	1.999997126	-10.194948118 Hartree
7	CR(1)Cl13	218	1.999999996	-101.351843130 Hartree
8	CR(2)Cl13	219	1.999995298	-9.593450486 Hartree
9	CR(3)Cl13	220	1.999990695	-7.189986580 Hartree
10	CR(4)Cl13	221	1.999996846	-7.185656055 Hartree
11	CR(5)Cl13	222	1.999994776	-7.189894737 Hartree
12	LP(1)O3	223	1.960589914	-0.474713408 Hartree
13	LP(2)O3	224	1.860539783	-0.315717009 Hartree
14	LP(1)Cl13	225	1.996524591	-0.677380093 Hartree
15	LP(2)Cl13	226	1.981622279	-0.291698320 Hartree
16	LP(3)Cl13	227	1.966839877	-0.290152006 Hartree
17	BD(1)C1-C2	228, 229	1.989092868	-0.564066692 Hartree
18	BD(1)C1-C6	230, 231	1.984226463	-0.521335219 Hartree
19	BD(1)C1-H15	232, 233	1.968007022	-0.473631224 Hartree
20	BD(1)C1-H16	234, 235	1.978789583	-0.476753710 Hartree
21	BD(1)C2-O3	236, 237	1.991729655	-0.782716826 Hartree
22	BD(1)C2-Cl13	238, 239	1.988104817	-0.528299538 Hartree
23	BD(1)C2-H14	240, 241	1.980769987	-0.516973932 Hartree
24	BD(1)O3-C4	242, 243	1.988727248	-0.707262970 Hartree
25	BD(1)C4-C5	244, 245	1.990192475	-0.538296456 Hartree
26	BD(1)C4-H11	246, 247	1.987727150	-0.487899374 Hartree
27	BD(1)C4-H12	248, 249	1.984152931	-0.490286398 Hartree
28	BD(1)C5-C6	250, 251	1.983869364	-0.517206139 Hartree
29	BD(1)C5-H9	252, 253	1.982394350	-0.469979061 Hartree
30	BD(1)C5-H10	254, 255	1.977052516	-0.473093062 Hartree
31	BD(1)C6-H7	256, 257	1.981837833	-0.469358765 Hartree
32	BD(1)C6-H8	258, 259	1.982058248	-0.465716597 Hartree
33	BD*(1)C1-C2		0.035802449	0.360234373 Hartree
34	BD*(1)C1-C6		0.013699404	0.374542340 Hartree
35	BD*(1)C1-H15		0.015765893	0.432813271 Hartree
36	BD*(1)C1-H16		0.010871563	0.456658664 Hartree
37	BD*(1)C2-O3		0.040626095	0.331222322 Hartree
38	BD*(1)C2-Cl13		0.128625432	0.059983263 Hartree
39	BD*(1)C2-H14		0.021748060	0.480453625 Hartree
40	BD*(1)O3-C4		0.026150777	0.275404321 Hartree
41	BD*(1)C4-C5		0.021549117	0.378161634 Hartree
42	BD*(1)C4-H11		0.024471793	0.447313488 Hartree
43	BD*(1)C4-H12		0.012173158	0.462659786 Hartree
44	BD*(1)C5-C6		0.013953206	0.374497967 Hartree
45	BD*(1)C5-H9		0.014884022	0.442951788 Hartree
46	BD*(1)C5-H10		0.010723666	0.448538951 Hartree
47	BD*(1)C6-H7		0.010244033	0.456223381 Hartree
48	BD*(1)C6-H8		0.014943824	0.454264679 Hartree
49	RY(1)C1	260	0.003720534	1.009407363 Hartree
50	RY(2)C1	261	0.001594789	0.777969002 Hartree
51	RY(3)C1	262	0.000873000	1.051884073 Hartree
52	RY(4)C1	263	0.000585758	1.539707135 Hartree
53	RY(5)C1	264	0.000208708	2.015912771 Hartree
54	RY(6)C1	265	0.000158752	1.903139149 Hartree
55	RY(7)C1	266	0.000126173	1.838547928 Hartree
56	RY(8)C1	267	0.000075277	2.134476398 Hartree
57	RY(9)C1	268	0.000009855	2.094599912 Hartree
58	RY(10)C1	269	0.000007208	3.810460676 Hartree
59	RY(1)C2	270	0.009403050	0.689693175 Hartree
60	RY(2)C2	271	0.004332847	1.126776780 Hartree
61	RY(3)C2	272	0.003348212	0.783988054 Hartree
62	RY(4)C2	273	0.002806226	1.781469854 Hartree
63	RY(5)C2	274	0.001154591	2.115036805 Hartree
64	RY(6)C2	275	0.000672959	1.736342297 Hartree
65	RY(7)C2	276	0.000362378	2.115794679 Hartree
66	RY(8)C2	277	0.000156791	2.150323951 Hartree
67	RY(9)C2	278	0.000088139	1.744780118 Hartree
68	RY(10)C2	279	0.000016827	3.787950801 Hartree
69	RY(1)O3	280	0.003024438	1.119495862 Hartree
70	RY(2)O3	281	0.002632360	1.107445286 Hartree
71	RY(3)O3	282	0.000801010	1.823669726 Hartree
72	RY(4)O3	283	0.000412155	2.008903057 Hartree
73	RY(5)O3	284	0.000093707	2.024503469 Hartree
74	RY(6)O3	285	0.000059058	2.365303266 Hartree
75	RY(7)O3	286	0.000036179	2.213319002 Hartree
76	RY(8)O3	287	0.000016248	2.756109957 Hartree
77	RY(9)O3	288	0.000008816	2.004326123 Hartree
78	RY(10)O3	289	0.000001875	2.429600739 Hartree
79	RY(1)C4	290	0.003864992	1.122236804 Hartree
80	RY(2)C4	291	0.003110536	0.765271813 Hartree
81	RY(3)C4	292	0.001350256	1.874463275 Hartree
82	RY(4)C4	293	0.000776798	1.383423450 Hartree
83	RY(5)C4	294	0.000372799	1.703105783 Hartree
84	RY(6)C4	295	0.000241469	1.978432016 Hartree
85	RY(7)C4	296	0.000135883	1.795033468 Hartree
86	RY(8)C4	297	0.000081044	1.642115292 Hartree
87	RY(9)C4	298	0.000009379	3.251951743 Hartree
88	RY(10)C4	299	0.000005555	2.653212986 Hartree
89	RY(1)C5	300	0.003528310	1.074166064 Hartree
90	RY(2)C5	301	0.001196477	0.944313441 Hartree
91	RY(3)C5	302	0.000820556	0.814001543 Hartree
92	RY(4)C5	303	0.000351200	1.737287008 Hartree
93	RY(5)C5	304	0.000168885	1.909630499 Hartree
94	RY(6)C5	305	0.000130710	1.989721511 Hartree
95	RY(7)C5	306	0.000081402	2.101707301 Hartree
96	RY(8)C5	307	0.000029135	1.917637752 Hartree
97	RY(9)C5	308	0.000009583	1.962110828 Hartree
98	RY(10)C5	309	0.000002323	3.760392045 Hartree
99	RY(1)C6	310	0.004324429	1.063722927 Hartree
100	RY(2)C6	311	0.001398503	0.979791333 Hartree
101	RY(3)C6	312	0.000795193	0.752531690 Hartree
102	RY(4)C6	313	0.000341560	1.766466358 Hartree
103	RY(5)C6	314	0.000164586	1.868868248 Hartree
104	RY(6)C6	315	0.000088828	2.143666841 Hartree
105	RY(7)C6	316	0.000057288	2.253672458 Hartree
106	RY(8)C6	317	0.000021137	1.944175710 Hartree
107	RY(9)C6	318	0.000005200	1.853014362 Hartree
108	RY(10)C6	319	0.000002980	3.634105719 Hartree
109	RY(1)H7	320	0.000986602	0.644239118 Hartree
110	RY(1)H8	321	0.001822997	0.674286466 Hartree
111	RY(1)H9	322	0.002085891	0.659909983 Hartree
112	RY(1)H10	323	0.001211501	0.644212062 Hartree
113	RY(1)H11	324	0.002295729	0.664395786 Hartree
114	RY(1)H12	325	0.000876177	0.610578653 Hartree
115	RY(1)Cl13	326	0.002202168	0.579496630 Hartree
116	RY(2)Cl13	327	0.001344881	0.710393141 Hartree
117	RY(3)Cl13	328	0.000772017	0.762193040 Hartree
118	RY(4)Cl13	329	0.000091977	0.891610103 Hartree
119	RY(5)Cl13	330	0.000027876	0.745591212 Hartree
120	RY(6)Cl13	331	0.000024539	1.008076196 Hartree
121	RY(7)Cl13	332	0.000023276	0.855808318 Hartree
122	RY(8)Cl13	333	0.000006219	0.850351456 Hartree
123	RY(9)Cl13	334	0.000004420	0.868133966 Hartree
124	RY(10)Cl13	335	0.000000400	4.241932252 Hartree
125	RY(1)H14	336	0.001658261	0.568429060 Hartree
126	RY(1)H15	337	0.001978202	0.664510466 Hartree
127	RY(1)H16	338	0.001289655	0.644519279 Hartree

Quote