WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₉H₁₁Cl
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-809.77815577 Hartree
Dipole Moment	1.9399 Debye
Server	default (2753785)
CPU time	170.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.0729918	0.06914756341
b	0.7783994	0.02596460916
c	0.6940437	0.02315080588

Molecular Orbitals

Display Range		- / 176
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.52763 Hartree
2	-	2	-10.25698 Hartree
3	-	2	-10.20646 Hartree
4	-	2	-10.19943 Hartree
5	-	2	-10.19933 Hartree
6	-	2	-10.19821 Hartree
7	-	2	-10.19767 Hartree
8	-	2	-10.19764 Hartree
9	-	2	-10.18634 Hartree
10	-	2	-10.18623 Hartree
11	-	2	-9.44515 Hartree
12	-	2	-7.20880 Hartree
13	-	2	-7.19931 Hartree
14	-	2	-7.19922 Hartree
15	-	2	-0.88510 Hartree
16	-	2	-0.83428 Hartree
17	-	2	-0.76658 Hartree
18	-	2	-0.74067 Hartree
19	-	2	-0.72693 Hartree
20	-	2	-0.70080 Hartree
21	-	2	-0.61747 Hartree
22	-	2	-0.60115 Hartree
23	-	2	-0.55361 Hartree
24	-	2	-0.51459 Hartree
25	-	2	-0.47046 Hartree
26	-	2	-0.45739 Hartree
27	-	2	-0.45078 Hartree
28	-	2	-0.44721 Hartree
29	-	2	-0.42346 Hartree
30	-	2	-0.41868 Hartree
31	-	2	-0.39676 Hartree
32	-	2	-0.37957 Hartree
33	-	2	-0.37602 Hartree
34	-	2	-0.36633 Hartree
35	-	2	-0.35213 Hartree
36	-	2	-0.34181 Hartree
37	-	2	-0.33984 Hartree
38	-	2	-0.29182 Hartree
39	-	2	-0.28822 Hartree
40	-	2	-0.24806 Hartree
41	-	2	-0.24121 Hartree
42	-	0	-0.01436 Hartree
43	-	0	-0.00845 Hartree
44	-	0	0.05460 Hartree
45	-	0	0.08764 Hartree
46	-	0	0.10675 Hartree
47	-	0	0.12748 Hartree
48	-	0	0.13826 Hartree
49	-	0	0.14167 Hartree
50	-	0	0.14919 Hartree
51	-	0	0.15234 Hartree
52	-	0	0.16557 Hartree
53	-	0	0.17772 Hartree
54	-	0	0.19076 Hartree
55	-	0	0.19626 Hartree
56	-	0	0.19867 Hartree
57	-	0	0.21793 Hartree
58	-	0	0.23342 Hartree
59	-	0	0.23846 Hartree
60	-	0	0.29034 Hartree
61	-	0	0.29784 Hartree
62	-	0	0.32344 Hartree
63	-	0	0.33130 Hartree
64	-	0	0.38209 Hartree
65	-	0	0.44203 Hartree
66	-	0	0.45291 Hartree
67	-	0	0.46545 Hartree
68	-	0	0.47783 Hartree
69	-	0	0.50438 Hartree
70	-	0	0.51659 Hartree
71	-	0	0.52825 Hartree
72	-	0	0.53881 Hartree
73	-	0	0.54454 Hartree
74	-	0	0.55171 Hartree
75	-	0	0.57651 Hartree
76	-	0	0.58076 Hartree
77	-	0	0.58770 Hartree
78	-	0	0.59582 Hartree
79	-	0	0.60459 Hartree
80	-	0	0.61266 Hartree
81	-	0	0.61642 Hartree
82	-	0	0.63882 Hartree
83	-	0	0.66222 Hartree
84	-	0	0.68558 Hartree
85	-	0	0.69426 Hartree
86	-	0	0.72350 Hartree
87	-	0	0.74909 Hartree
88	-	0	0.76714 Hartree
89	-	0	0.78070 Hartree
90	-	0	0.81490 Hartree
91	-	0	0.83650 Hartree
92	-	0	0.83748 Hartree
93	-	0	0.85929 Hartree
94	-	0	0.87266 Hartree
95	-	0	0.87958 Hartree
96	-	0	0.89581 Hartree
97	-	0	0.90314 Hartree
98	-	0	0.90899 Hartree
99	-	0	0.91384 Hartree
100	-	0	0.91778 Hartree
101	-	0	0.92103 Hartree
102	-	0	0.94124 Hartree
103	-	0	0.95521 Hartree
104	-	0	0.96655 Hartree
105	-	0	0.98929 Hartree
106	-	0	0.99779 Hartree
107	-	0	1.00586 Hartree
108	-	0	1.06599 Hartree
109	-	0	1.07368 Hartree
110	-	0	1.09942 Hartree
111	-	0	1.13790 Hartree
112	-	0	1.15043 Hartree
113	-	0	1.16989 Hartree
114	-	0	1.21054 Hartree
115	-	0	1.24070 Hartree
116	-	0	1.27162 Hartree
117	-	0	1.31948 Hartree
118	-	0	1.39975 Hartree
119	-	0	1.42356 Hartree
120	-	0	1.43905 Hartree
121	-	0	1.44893 Hartree
122	-	0	1.46488 Hartree
123	-	0	1.48733 Hartree
124	-	0	1.50875 Hartree
125	-	0	1.52696 Hartree
126	-	0	1.62459 Hartree
127	-	0	1.71515 Hartree
128	-	0	1.76733 Hartree
129	-	0	1.79037 Hartree
130	-	0	1.80677 Hartree
131	-	0	1.82168 Hartree
132	-	0	1.84968 Hartree
133	-	0	1.88493 Hartree
134	-	0	1.89172 Hartree
135	-	0	1.90511 Hartree
136	-	0	1.95665 Hartree
137	-	0	1.96718 Hartree
138	-	0	1.99665 Hartree
139	-	0	2.02022 Hartree
140	-	0	2.05439 Hartree
141	-	0	2.09401 Hartree
142	-	0	2.09827 Hartree
143	-	0	2.11509 Hartree
144	-	0	2.12963 Hartree
145	-	0	2.18250 Hartree
146	-	0	2.22207 Hartree
147	-	0	2.24932 Hartree
148	-	0	2.27169 Hartree
149	-	0	2.27609 Hartree
150	-	0	2.28012 Hartree
151	-	0	2.29100 Hartree
152	-	0	2.35576 Hartree
153	-	0	2.38781 Hartree
154	-	0	2.47780 Hartree
155	-	0	2.51304 Hartree
156	-	0	2.56695 Hartree
157	-	0	2.58165 Hartree
158	-	0	2.60232 Hartree
159	-	0	2.65815 Hartree
160	-	0	2.68962 Hartree
161	-	0	2.71358 Hartree
162	-	0	2.74123 Hartree
163	-	0	2.77514 Hartree
164	-	0	2.87887 Hartree
165	-	0	3.03854 Hartree
166	-	0	3.32768 Hartree
167	-	0	4.05605 Hartree
168	-	0	4.10658 Hartree
169	-	0	4.12925 Hartree
170	-	0	4.16862 Hartree
171	-	0	4.29194 Hartree
172	-	0	4.30964 Hartree
173	-	0	4.32145 Hartree
174	-	0	4.37702 Hartree
175	-	0	4.55068 Hartree
176	-	0	4.69319 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.05745
2	C	-0.68521
3	H	0.24432
4	H	0.24723
5	H	0.23725
6	C	-0.66901
7	H	0.23965
8	H	0.24054
9	H	0.23997
10	C	-0.05398
11	C	-0.23436
12	C	-0.22461
13	C	-0.23663
14	C	-0.22653
15	C	-0.21944
16	H	0.24203
17	H	0.23946
18	H	0.23838
19	H	0.23866
20	H	0.23957
21	Cl	-0.03986

Natural Atomic Orbitals

Display Range		- / 176
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998880421	-10.126794088 Hartree
2	C1 Val(2S)	0.959336499	-0.271004342 Hartree
3	C1 Ryd(3S)	0.000889075	1.515682345 Hartree
4	C1 Ryd(4S)	0.000033911	4.326791428 Hartree
5	C1 Val(2p)	1.042124888	-0.127403327 Hartree
6	C1 Ryd(3p)	0.005134306	0.721790342 Hartree
7	C1 Val(2p)	1.027040250	-0.141542764 Hartree
8	C1 Ryd(3p)	0.007326988	0.871316962 Hartree
9	C1 Val(2p)	1.005307309	-0.147916703 Hartree
10	C1 Ryd(3p)	0.005093324	0.794207034 Hartree
11	C1 Ryd(3d)	0.000998413	2.081531421 Hartree
12	C1 Ryd(3d)	0.001336426	1.981783059 Hartree
13	C1 Ryd(3d)	0.001631750	2.028396329 Hartree
14	C1 Ryd(3d)	0.001174144	2.263835008 Hartree
15	C1 Ryd(3d)	0.001141523	2.220667739 Hartree
16	C2 Cor(1S)	1.999341706	-10.048709701 Hartree
17	C2 Val(2S)	1.095793691	-0.263892287 Hartree
18	C2 Ryd(3S)	0.000732759	1.363145233 Hartree
19	C2 Ryd(4S)	0.000017927	4.210162486 Hartree
20	C2 Val(2p)	1.250796665	-0.095619443 Hartree
21	C2 Ryd(3p)	0.003168000	0.835767263 Hartree
22	C2 Val(2p)	1.077878068	-0.089119411 Hartree
23	C2 Ryd(3p)	0.001926551	0.557106581 Hartree
24	C2 Val(2p)	1.249678476	-0.094065713 Hartree
25	C2 Ryd(3p)	0.002548925	0.689736768 Hartree
26	C2 Ryd(3d)	0.000428200	1.972294563 Hartree
27	C2 Ryd(3d)	0.000488184	1.967666168 Hartree
28	C2 Ryd(3d)	0.000724611	2.045638748 Hartree
29	C2 Ryd(3d)	0.000861413	2.206823659 Hartree
30	C2 Ryd(3d)	0.000824826	2.150339608 Hartree
31	H3 Val(1S)	0.754445964	0.086418039 Hartree
32	H3 Ryd(2S)	0.001236027	0.697750366 Hartree
33	H4 Val(1S)	0.751677945	0.094103638 Hartree
34	H4 Ryd(2S)	0.001094173	0.648219836 Hartree
35	H5 Val(1S)	0.761734920	0.075214654 Hartree
36	H5 Ryd(2S)	0.001012652	0.702864623 Hartree
37	C6 Cor(1S)	1.999322492	-10.049539915 Hartree
38	C6 Val(2S)	1.098335942	-0.261636901 Hartree
39	C6 Ryd(3S)	0.000728395	1.295634636 Hartree
40	C6 Ryd(4S)	0.000017137	4.212606156 Hartree
41	C6 Val(2p)	1.237360965	-0.090014005 Hartree
42	C6 Ryd(3p)	0.002282642	0.705713793 Hartree
43	C6 Val(2p)	1.238314989	-0.090035134 Hartree
44	C6 Ryd(3p)	0.002635138	0.691715834 Hartree
45	C6 Val(2p)	1.084878996	-0.086858565 Hartree
46	C6 Ryd(3p)	0.001814942	0.561747363 Hartree
47	C6 Ryd(3d)	0.000399186	1.956737565 Hartree
48	C6 Ryd(3d)	0.000464325	1.977081472 Hartree
49	C6 Ryd(3d)	0.000659227	2.065038343 Hartree
50	C6 Ryd(3d)	0.001084398	2.194732326 Hartree
51	C6 Ryd(3d)	0.000706396	2.167696481 Hartree
52	H7 Val(1S)	0.759413314	0.089260231 Hartree
53	H7 Ryd(2S)	0.000932225	0.694461065 Hartree
54	H8 Val(1S)	0.758576087	0.084076538 Hartree
55	H8 Ryd(2S)	0.000885933	0.655398005 Hartree
56	H9 Val(1S)	0.758773501	0.089071154 Hartree
57	H9 Ryd(2S)	0.001252138	0.655175173 Hartree
58	C10 Cor(1S)	1.998990093	-10.056208302 Hartree
59	C10 Val(2S)	0.885367636	-0.154965715 Hartree
60	C10 Ryd(3S)	0.001545229	1.057521024 Hartree
61	C10 Ryd(4S)	0.000040101	4.286537780 Hartree
62	C10 Val(2p)	1.048872978	-0.058365282 Hartree
63	C10 Ryd(3p)	0.005279957	1.166773849 Hartree
64	C10 Val(2p)	1.092982331	-0.059698649 Hartree
65	C10 Ryd(3p)	0.004840560	0.984953214 Hartree
66	C10 Val(2p)	1.010004756	-0.100759757 Hartree
67	C10 Ryd(3p)	0.003175164	0.742084363 Hartree
68	C10 Ryd(3d)	0.000726659	2.434738326 Hartree
69	C10 Ryd(3d)	0.000464171	1.969004484 Hartree
70	C10 Ryd(3d)	0.000545444	1.983194573 Hartree
71	C10 Ryd(3d)	0.000723769	2.364475948 Hartree
72	C10 Ryd(3d)	0.000419618	2.250614853 Hartree
73	C11 Cor(1S)	1.999060677	-10.052209021 Hartree
74	C11 Val(2S)	0.960990524	-0.176046775 Hartree
75	C11 Ryd(3S)	0.000595952	1.109460765 Hartree
76	C11 Ryd(4S)	0.000039473	4.131361010 Hartree
77	C11 Val(2p)	1.088592109	-0.048836321 Hartree
78	C11 Ryd(3p)	0.003524788	0.940502688 Hartree
79	C11 Val(2p)	1.165038373	-0.055806309 Hartree
80	C11 Ryd(3p)	0.004541394	1.015377397 Hartree
81	C11 Val(2p)	1.008623583	-0.104595141 Hartree
82	C11 Ryd(3p)	0.000612357	0.650899967 Hartree
83	C11 Ryd(3d)	0.000807759	2.349815487 Hartree
84	C11 Ryd(3d)	0.000465810	1.931025644 Hartree
85	C11 Ryd(3d)	0.000333856	1.901191032 Hartree
86	C11 Ryd(3d)	0.000686291	2.392288954 Hartree
87	C11 Ryd(3d)	0.000444638	2.235205989 Hartree
88	C12 Cor(1S)	1.999150542	-10.058739052 Hartree
89	C12 Val(2S)	0.975359276	-0.186287370 Hartree
90	C12 Ryd(3S)	0.000556056	1.200408530 Hartree
91	C12 Ryd(4S)	0.000027281	4.025554005 Hartree
92	C12 Val(2p)	1.092168064	-0.042048212 Hartree
93	C12 Ryd(3p)	0.004453119	0.818337542 Hartree
94	C12 Val(2p)	1.143111947	-0.053371589 Hartree
95	C12 Ryd(3p)	0.004768432	0.964496438 Hartree
96	C12 Val(2p)	1.001497896	-0.102324724 Hartree
97	C12 Ryd(3p)	0.000774518	0.644114175 Hartree
98	C12 Ryd(3d)	0.000853991	2.323023407 Hartree
99	C12 Ryd(3d)	0.000453187	1.912242681 Hartree
100	C12 Ryd(3d)	0.000392136	1.886012102 Hartree
101	C12 Ryd(3d)	0.000638788	2.345845687 Hartree
102	C12 Ryd(3d)	0.000408830	2.213824346 Hartree
103	C13 Cor(1S)	1.999150001	-10.058512377 Hartree
104	C13 Val(2S)	0.979356839	-0.189063733 Hartree
105	C13 Ryd(3S)	0.000464992	1.156747673 Hartree
106	C13 Ryd(4S)	0.000029705	4.052197620 Hartree
107	C13 Val(2p)	1.189977297	-0.055778061 Hartree
108	C13 Ryd(3p)	0.004850300	1.103768686 Hartree
109	C13 Val(2p)	1.053139590	-0.041996958 Hartree
110	C13 Ryd(3p)	0.003954450	0.693205714 Hartree
111	C13 Val(2p)	1.002188092	-0.101659934 Hartree
112	C13 Ryd(3p)	0.000779913	0.630398725 Hartree
113	C13 Ryd(3d)	0.000603213	2.340655743 Hartree
114	C13 Ryd(3d)	0.000293764	1.821779172 Hartree
115	C13 Ryd(3d)	0.000484395	1.983278701 Hartree
116	C13 Ryd(3d)	0.000907088	2.313378854 Hartree
117	C13 Ryd(3d)	0.000450747	2.207175836 Hartree
118	C14 Cor(1S)	1.999152693	-10.059214040 Hartree
119	C14 Val(2S)	0.977090530	-0.187560294 Hartree
120	C14 Ryd(3S)	0.000520908	1.178661079 Hartree
121	C14 Ryd(4S)	0.000027866	4.037970615 Hartree
122	C14 Val(2p)	1.077152903	-0.041472908 Hartree
123	C14 Ryd(3p)	0.004372840	0.771363655 Hartree
124	C14 Val(2p)	1.162502575	-0.055196454 Hartree
125	C14 Ryd(3p)	0.004848441	1.023553988 Hartree
126	C14 Val(2p)	0.997361563	-0.101723685 Hartree
127	C14 Ryd(3p)	0.000730398	0.634375796 Hartree
128	C14 Ryd(3d)	0.000798704	2.324849095 Hartree
129	C14 Ryd(3d)	0.000478914	1.933205450 Hartree
130	C14 Ryd(3d)	0.000341464	1.872112595 Hartree
131	C14 Ryd(3d)	0.000705733	2.333167348 Hartree
132	C14 Ryd(3d)	0.000440187	2.209901165 Hartree
133	C15 Cor(1S)	1.999062244	-10.052802157 Hartree
134	C15 Val(2S)	0.963174993	-0.176130825 Hartree
135	C15 Ryd(3S)	0.000629176	1.114358679 Hartree
136	C15 Ryd(4S)	0.000039638	4.129013307 Hartree
137	C15 Val(2p)	1.101876466	-0.048922267 Hartree
138	C15 Ryd(3p)	0.004107311	0.895000390 Hartree
139	C15 Val(2p)	1.142701457	-0.050375967 Hartree
140	C15 Ryd(3p)	0.004528808	0.958559575 Hartree
141	C15 Val(2p)	0.999899590	-0.102961503 Hartree
142	C15 Ryd(3p)	0.000687264	0.664471293 Hartree
143	C15 Ryd(3d)	0.000848196	2.332991014 Hartree
144	C15 Ryd(3d)	0.000459072	1.908915680 Hartree
145	C15 Ryd(3d)	0.000400775	1.917928980 Hartree
146	C15 Ryd(3d)	0.000614584	2.394222228 Hartree
147	C15 Ryd(3d)	0.000407599	2.236026227 Hartree
148	H16 Val(1S)	0.756852327	0.092474868 Hartree
149	H16 Ryd(2S)	0.001114622	0.612143980 Hartree
150	H17 Val(1S)	0.759754547	0.093013729 Hartree
151	H17 Ryd(2S)	0.000788836	0.564160089 Hartree
152	H18 Val(1S)	0.760857859	0.092784518 Hartree
153	H18 Ryd(2S)	0.000759922	0.564668128 Hartree
154	H19 Val(1S)	0.760543670	0.091821884 Hartree
155	H19 Ryd(2S)	0.000793269	0.563370252 Hartree
156	H20 Val(1S)	0.759478777	0.086529646 Hartree
157	H20 Ryd(2S)	0.000950910	0.657819017 Hartree
158	Cl21 Cor(1S)	1.999999836	-100.074186585 Hartree
159	Cl21 Cor(2S)	1.999772546	-10.553725089 Hartree
160	Cl21 Val(3S)	1.828599705	-0.994880482 Hartree
161	Cl21 Ryd(4S)	0.002996371	0.576411737 Hartree
162	Cl21 Ryd(5S)	0.000005611	4.281541702 Hartree
163	Cl21 Cor(2p)	1.999971435	-7.195048613 Hartree
164	Cl21 Val(3p)	1.825211045	-0.293641181 Hartree
165	Cl21 Ryd(4p)	0.002159895	0.522613099 Hartree
166	Cl21 Cor(2p)	1.999956120	-7.196085948 Hartree
167	Cl21 Val(3p)	1.728557469	-0.287368350 Hartree
168	Cl21 Ryd(4p)	0.002579368	0.519095529 Hartree
169	Cl21 Cor(2p)	1.999946520	-7.197017735 Hartree
170	Cl21 Val(3p)	1.638842237	-0.280993557 Hartree
171	Cl21 Ryd(4p)	0.002771892	0.500536669 Hartree
172	Cl21 Ryd(3d)	0.001380708	1.012930391 Hartree
173	Cl21 Ryd(3d)	0.001819156	1.032814129 Hartree
174	Cl21 Ryd(3d)	0.002727752	1.066573779 Hartree
175	Cl21 Ryd(3d)	0.001078648	0.969549368 Hartree
176	Cl21 Ryd(3d)	0.001486275	1.048814542 Hartree

Natural Hybrid Orbitals

Display Range		- / 176
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.41%)p2.65(72.55%)d0.00(0.04%)	1.044108484	-0.149738148 Hartree
2	BD(1)C2(C1) 2s(26.91%)p2.72(73.05%)d0.00(0.04%)	0.965337014	-0.108993899 Hartree
3	BD(1)C1(C6) 1s(27.30%)p2.66(72.66%)d0.00(0.04%)	1.047888594	-0.152009043 Hartree
4	BD(1)C6(C1) 6s(26.97%)p2.71(72.99%)d0.00(0.04%)	0.959290267	-0.108321407 Hartree
5	BD(1)C1(C10) 1s(27.33%)p2.66(72.61%)d0.00(0.05%)	1.024334411	-0.131170475 Hartree
6	BD(1)C10(C1) 10s(30.86%)p2.24(69.10%)d0.00(0.04%)	0.993415729	-0.110236939 Hartree
7	BD(1)C1(Cl21) 1s(17.98%)p4.55(81.83%)d0.01(0.20%)	0.920579263	-0.241296692 Hartree
8	BD(1)Cl21(C1) 21s(18.80%)p4.30(80.76%)d0.02(0.44%)	1.109420250	-0.311761711 Hartree
9	BD(1)C2(H3) 2s(24.25%)p3.12(75.68%)d0.00(0.06%)	1.240716773	-0.139877011 Hartree
10	BD(1)H3(C2) 3s(100.00%)	0.754444972	0.087098709 Hartree
11	BD(1)C2(H4) 2s(24.42%)p3.09(75.51%)d0.00(0.06%)	1.244196147	-0.136159380 Hartree
12	BD(1)H4(C2) 4s(100.00%)	0.751677166	0.094699106 Hartree
13	BD(1)C2(H5) 2s(24.33%)p3.11(75.61%)d0.00(0.07%)	1.229158215	-0.141593284 Hartree
14	BD(1)H5(C2) 5s(100.00%)	0.761733844	0.075919337 Hartree
15	BD(1)C6(H7) 6s(24.37%)p3.10(75.57%)d0.00(0.06%)	1.235362378	-0.133828625 Hartree
16	BD(1)H7(C6) 7s(100.00%)	0.759413009	0.089631766 Hartree
17	BD(1)C6(H8) 6s(24.46%)p3.09(75.48%)d0.00(0.06%)	1.231667327	-0.136896613 Hartree
18	BD(1)H8(C6) 8s(100.00%)	0.758575545	0.084570946 Hartree
19	BD(1)C6(H9) 6s(24.14%)p3.14(75.80%)d0.00(0.06%)	1.236848138	-0.134195477 Hartree
20	BD(1)H9(C6) 9s(100.00%)	0.758772017	0.089890583 Hartree
21	BD(1)C10(C11) 10s(34.65%)p1.88(65.31%)d0.00(0.04%)	1.017331730	-0.076851139 Hartree
22	BD(1)C11(C10) 11s(34.45%)p1.90(65.51%)d0.00(0.04%)	0.980159401	-0.053681760 Hartree
23	BD(2)C10(C11) 10s(0.01%)p1.00(99.96%)d0.00(0.03%)	1.007457625	-0.102294263 Hartree
24	BD(2)C11(C10) 11s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.006003273	-0.106832921 Hartree
25	BD(1)C10(C15) 10s(34.44%)p1.90(65.52%)d0.00(0.04%)	1.020796041	-0.078608130 Hartree
26	BD(1)C15(C10) 15s(34.72%)p1.88(65.24%)d0.00(0.04%)	0.978018194	-0.050717334 Hartree
27	BD(1)C11(C12) 11s(34.97%)p1.86(65.00%)d0.00(0.04%)	1.005847206	-0.065204684 Hartree
28	BD(1)C12(C11) 12s(34.90%)p1.86(65.06%)d0.00(0.04%)	0.988893859	-0.057093235 Hartree
29	BD(1)C11(H20) 11s(30.53%)p2.27(69.41%)d0.00(0.06%)	1.234828454	-0.144116911 Hartree
30	BD(1)H20(C11) 20s(100.00%)	0.759478063	0.087055075 Hartree
31	BD(1)C12(C13) 12s(34.83%)p1.87(65.13%)d0.00(0.04%)	0.999347741	-0.064637721 Hartree
32	BD(1)C13(C12) 13s(34.87%)p1.87(65.09%)d0.00(0.04%)	0.997611418	-0.063572985 Hartree
33	BD(2)C12(C13) 12s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.993803515	-0.105072285 Hartree
34	BD(2)C13(C12) 13s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.999332716	-0.104974665 Hartree
35	BD(1)C12(H19) 12s(30.23%)p2.31(69.72%)d0.00(0.06%)	1.234456938	-0.140645318 Hartree
36	BD(1)H19(C12) 19s(100.00%)	0.760542501	0.092487919 Hartree
37	BD(1)C13(C14) 13s(34.86%)p1.87(65.10%)d0.00(0.04%)	0.997879664	-0.063917105 Hartree
38	BD(1)C14(C13) 14s(34.85%)p1.87(65.11%)d0.00(0.04%)	0.999140467	-0.064751465 Hartree
39	BD(1)C13(H18) 13s(30.23%)p2.31(69.72%)d0.00(0.06%)	1.234250216	-0.139529598 Hartree
40	BD(1)H18(C13) 18s(100.00%)	0.760856746	0.093435468 Hartree
41	BD(1)C14(C15) 14s(34.86%)p1.87(65.10%)d0.00(0.04%)	0.990968316	-0.059549404 Hartree
42	BD(1)C15(C14) 15s(34.94%)p1.86(65.02%)d0.00(0.04%)	1.003737249	-0.065647165 Hartree
43	BD(2)C14(C15) 14s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.993049275	-0.104660518 Hartree
44	BD(2)C15(C14) 15s(0.00%)p1.00(99.96%)d0.00(0.03%)	0.991794293	-0.104558631 Hartree
45	BD(1)C14(H17) 14s(30.25%)p2.30(69.70%)d0.00(0.06%)	1.235339076	-0.140395432 Hartree
46	BD(1)H17(C14) 17s(100.00%)	0.759753337	0.093691742 Hartree
47	BD(1)C15(H16) 15s(30.29%)p2.30(69.65%)d0.00(0.06%)	1.237634846	-0.142293921 Hartree
48	BD(1)H16(C15) 16s(100.00%)	0.756849722	0.093474408 Hartree
49	CR(1)C1 s(100.00%)	1.998883252	-10.126550205 Hartree
50	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999343429	-10.048613917 Hartree
51	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999324508	-10.049417192 Hartree
52	CR(1)C10 s(100.00%)p0.00(0.00%)	1.998988475	-10.056563771 Hartree
53	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999063530	-10.052599712 Hartree
54	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999153203	-10.059060646 Hartree
55	CR(1)C13 s(100.00%)p0.00(0.00%)	1.999152440	-10.058864197 Hartree
56	CR(1)C14 s(100.00%)p0.00(0.00%)	1.999155226	-10.059536335 Hartree
57	CR(1)C15 s(100.00%)p0.00(0.00%)	1.999065447	-10.053198241 Hartree
58	CR(1)Cl21 s(100.00%)	1.999999836	-100.074181482 Hartree
59	CR(2)Cl21 s(100.00%)p0.00(0.00%)	1.999770688	-10.554234421 Hartree
60	CR(3)Cl21 s(0.00%)p1.00(100.00%)	1.999971364	-7.195034533 Hartree
61	CR(4)Cl21 s(0.00%)p1.00(100.00%)	1.999956024	-7.196063765 Hartree
62	CR(5)Cl21 s(0.00%)p1.00(100.00%)	1.999946423	-7.196984732 Hartree
63	LP(1)Cl21 s(81.16%)p0.23(18.82%)d0.00(0.01%)	1.992445167	-0.918413978 Hartree
64	LP(2)Cl21 s(0.10%)p99.99(99.88%)d0.15(0.02%)	1.967301533	-0.303918522 Hartree
65	LP(3)Cl21 s(0.12%)p99.99(99.86%)d0.15(0.02%)	1.964076563	-0.303678238 Hartree
66	RY*(1)C1 s(0.83%)p99.99(95.23%)d4.77(3.95%)	0.007752409	0.890515103 Hartree
67	RY*(2)C1 s(1.08%)p82.92(89.61%)d8.61(9.31%)	0.005451405	0.830132279 Hartree
68	RY*(3)C1 s(3.89%)p23.87(92.84%)d0.84(3.27%)	0.005237766	0.881729862 Hartree
69	RY*(4)C1 s(7.14%)p0.50(3.54%)d12.52(89.33%)	0.000974234	1.931516442 Hartree
70	RY*(5)C1 s(0.02%)p99.99(4.34%)d99.99(95.64%)	0.000642690	2.000961596 Hartree
71	RY*(6)C1 s(5.41%)p0.27(1.45%)d17.21(93.14%)	0.000526854	2.089981664 Hartree
72	RY*(7)C1 s(1.20%)p3.30(3.95%)d79.07(94.85%)	0.000485815	2.236573579 Hartree
73	RY*(8)C1 s(3.77%)p1.20(4.51%)d24.36(91.72%)	0.000366752	1.976143009 Hartree
74	RY*(9)C1 s(77.14%)p0.06(4.84%)d0.23(18.02%)	0.000203127	1.690696369 Hartree
75	RY*(10)C1 s(99.51%)p0.00(0.04%)d0.00(0.45%)	0.000014170	4.263855104 Hartree
76	RY*(1)C2 s(1.15%)p80.61(92.83%)d5.22(6.02%)	0.002653690	0.814346817 Hartree
77	RY*(2)C2 s(0.05%)p99.99(93.87%)d99.99(6.09%)	0.002384105	0.920424136 Hartree
78	RY*(3)C2 s(56.09%)p0.73(40.79%)d0.06(3.12%)	0.001002105	1.137645330 Hartree
79	RY*(4)C2 s(13.47%)p2.84(38.28%)d3.58(48.26%)	0.000196473	1.408760980 Hartree
80	RY*(5)C2 s(31.94%)p0.69(22.09%)d1.44(45.97%)	0.000109652	1.789487845 Hartree
81	RY*(6)C2 s(0.65%)p13.03(8.42%)d99.99(90.94%)	0.000044146	1.937742420 Hartree
82	RY*(7)C2 s(2.17%)p0.44(0.94%)d44.70(96.89%)	0.000025030	2.198606549 Hartree
83	RY*(8)C2 s(2.33%)p0.14(0.33%)d41.83(97.34%)	0.000029027	2.018815227 Hartree
84	RY*(9)C2 s(0.51%)p0.89(0.45%)d99.99(99.04%)	0.000013175	1.927421335 Hartree
85	RY*(10)C2 s(91.74%)p0.02(2.13%)d0.07(6.13%)	0.000001025	3.829261372 Hartree
86	RY*(1)H3 s(100.00%)	0.001237019	0.697069696 Hartree
87	RY*(1)H4 s(100.00%)	0.001094953	0.647624368 Hartree
88	RY*(1)H5 s(100.00%)	0.001013728	0.702159941 Hartree
89	RY*(1)C6 s(0.61%)p99.99(95.97%)d5.65(3.43%)	0.002799022	0.761614348 Hartree
90	RY*(2)C6 s(0.78%)p99.99(90.78%)d10.80(8.44%)	0.002288197	0.861833799 Hartree
91	RY*(3)C6 s(61.94%)p0.58(35.94%)d0.03(2.11%)	0.000996956	1.080380841 Hartree
92	RY*(4)C6 s(11.11%)p3.05(33.88%)d4.95(55.01%)	0.000170589	1.512677918 Hartree
93	RY*(5)C6 s(16.11%)p1.68(27.09%)d3.53(56.80%)	0.000140256	1.611590490 Hartree
94	RY*(6)C6 s(12.28%)p1.01(12.46%)d6.13(75.26%)	0.000082134	1.987429505 Hartree
95	RY*(7)C6 s(2.02%)p0.54(1.10%)d47.87(96.88%)	0.000021291	2.225793170 Hartree
96	RY*(8)C6 s(94.24%)p0.02(1.76%)d0.04(4.01%)	0.000001269	3.942086537 Hartree
97	RY*(9)C6 s(0.94%)p1.15(1.08%)d99.99(97.98%)	0.000008364	1.893899720 Hartree
98	RY*(10)C6 s(0.03%)p3.21(0.10%)d99.99(99.86%)	0.000004472	1.935972435 Hartree
99	RY*(1)H7 s(100.00%)	0.000932531	0.694089529 Hartree
100	RY*(1)H8 s(100.00%)	0.000886475	0.654903598 Hartree
101	RY*(1)H9 s(100.00%)	0.001253622	0.654355744 Hartree
102	RY*(1)C10 s(1.34%)p69.58(93.32%)d3.98(5.34%)	0.005387138	1.233971850 Hartree
103	RY*(2)C10 s(0.06%)p99.99(95.46%)d73.73(4.48%)	0.004883595	1.109199676 Hartree
104	RY*(3)C10 s(1.38%)p68.92(95.09%)d2.56(3.53%)	0.003154072	0.773110314 Hartree
105	RY*(4)C10 s(96.43%)p0.03(2.64%)d0.01(0.93%)	0.001380149	1.085548566 Hartree
106	RY*(5)C10 s(0.27%)p2.18(0.58%)d99.99(99.15%)	0.000685003	1.917124200 Hartree
107	RY*(6)C10 s(0.76%)p2.85(2.17%)d99.99(97.06%)	0.000210456	2.189643646 Hartree
108	RY*(7)C10 s(0.13%)p41.51(5.54%)d99.99(94.33%)	0.000133138	2.118371686 Hartree
109	RY*(8)C10 s(0.52%)p9.87(5.09%)d99.99(94.40%)	0.000075484	2.244534670 Hartree
110	RY*(9)C10 s(37.61%)p0.00(0.17%)d1.65(62.21%)	0.000058336	3.114055931 Hartree
111	RY*(10)C10 s(61.54%)p0.00(0.04%)d0.62(38.42%)	0.000021498	3.448894413 Hartree
112	RY*(1)C11 s(0.07%)p99.99(92.64%)d99.99(7.29%)	0.004417921	1.249112426 Hartree
113	RY*(2)C11 s(1.37%)p69.94(95.96%)d1.94(2.67%)	0.002530653	0.899544102 Hartree
114	RY*(3)C11 s(0.01%)p99.99(8.55%)d99.99(91.44%)	0.000625990	1.819993157 Hartree
115	RY*(4)C11 s(0.89%)p92.54(82.23%)d19.00(16.88%)	0.000424188	0.831758939 Hartree
116	RY*(5)C11 s(97.19%)p0.02(2.35%)d0.00(0.47%)	0.000284451	1.035683430 Hartree
117	RY*(6)C11 s(3.84%)p0.58(2.24%)d24.44(93.91%)	0.000077720	2.428225500 Hartree
118	RY*(7)C11 s(53.67%)p0.00(0.26%)d0.86(46.07%)	0.000039712	3.340924886 Hartree
119	RY*(8)C11 s(0.55%)p13.02(7.20%)d99.99(92.25%)	0.000033927	2.241505627 Hartree
120	RY*(9)C11 s(0.81%)p10.36(8.35%)d99.99(90.85%)	0.000011228	1.763885363 Hartree
121	RY*(10)C11 s(41.65%)p0.01(0.34%)d1.39(58.01%)	0.000009929	3.031437923 Hartree
122	RY*(1)C12 s(0.48%)p99.99(92.63%)d14.27(6.89%)	0.004850987	1.251079316 Hartree
123	RY*(2)C12 s(0.26%)p99.99(98.20%)d6.00(1.54%)	0.002730423	0.713527124 Hartree
124	RY*(3)C12 s(0.01%)p1.00(3.80%)d25.28(96.19%)	0.000603648	1.877140254 Hartree
125	RY*(4)C12 s(0.13%)p99.99(85.17%)d99.99(14.70%)	0.000371181	0.775203651 Hartree
126	RY*(5)C12 s(94.90%)p0.00(0.31%)d0.05(4.79%)	0.000255917	1.152873893 Hartree
127	RY*(6)C12 s(1.82%)p0.95(1.73%)d53.11(96.46%)	0.000088568	2.307620583 Hartree
128	RY*(7)C12 s(53.76%)p0.00(0.23%)d0.86(46.01%)	0.000040545	3.367019568 Hartree
129	RY*(8)C12 s(1.24%)p8.22(10.17%)d71.58(88.59%)	0.000001546	1.764843194 Hartree
130	RY*(9)C12 s(5.99%)p1.22(7.29%)d14.49(86.72%)	0.000010869	2.127670779 Hartree
131	RY*(10)C12 s(41.46%)p0.01(0.60%)d1.40(57.94%)	0.000005122	2.980618808 Hartree
132	RY*(1)C13 s(0.43%)p99.99(92.23%)d17.19(7.34%)	0.004571942	1.256636933 Hartree
133	RY*(2)C13 s(0.00%)p1.00(98.32%)d0.02(1.68%)	0.002513631	0.714252739 Hartree
134	RY*(3)C13 s(0.00%)p1.00(0.52%)d99.99(99.48%)	0.000583214	1.919333721 Hartree
135	RY*(4)C13 s(0.01%)p1.00(88.87%)d0.13(11.12%)	0.000386000	0.729464424 Hartree
136	RY*(5)C13 s(94.97%)p0.00(0.05%)d0.05(4.99%)	0.000196238	1.075130639 Hartree
137	RY*(6)C13 s(0.01%)p1.00(1.73%)d56.85(98.27%)	0.000093912	2.328644612 Hartree
138	RY*(7)C13 s(56.59%)p0.00(0.10%)d0.77(43.31%)	0.000041781	3.440112720 Hartree
139	RY*(8)C13 s(5.60%)p1.37(7.65%)d15.49(86.75%)	0.000011724	2.103658236 Hartree
140	RY*(9)C13 s(0.50%)p20.79(10.47%)d99.99(89.03%)	0.000000381	1.709267403 Hartree
141	RY*(10)C13 s(41.94%)p0.00(0.19%)d1.38(57.87%)	0.000005111	3.009932785 Hartree
142	RY*(1)C14 s(0.33%)p99.99(92.66%)d21.15(7.01%)	0.004754987	1.251304233 Hartree
143	RY*(2)C14 s(0.19%)p99.99(98.25%)d7.99(1.56%)	0.002757492	0.713686865 Hartree
144	RY*(3)C14 s(0.07%)p34.11(2.56%)d99.99(97.37%)	0.000615139	1.892568388 Hartree
145	RY*(4)C14 s(0.16%)p99.99(86.39%)d85.60(13.46%)	0.000356727	0.761756619 Hartree
146	RY*(5)C14 s(95.81%)p0.00(0.32%)d0.04(3.87%)	0.000239867	1.112064800 Hartree
147	RY*(6)C14 s(0.40%)p4.18(1.68%)d99.99(97.92%)	0.000089875	2.323014808 Hartree
148	RY*(7)C14 s(53.08%)p0.01(0.32%)d0.88(46.60%)	0.000041429	3.371946073 Hartree
149	RY*(8)C14 s(1.32%)p8.08(10.66%)d66.68(88.02%)	0.000001570	1.735479388 Hartree
150	RY*(9)C14 s(6.39%)p1.11(7.06%)d13.55(86.55%)	0.000011139	2.125743056 Hartree
151	RY*(10)C14 s(42.29%)p0.01(0.24%)d1.36(57.47%)	0.000005134	3.015322329 Hartree
152	RY*(1)C15 s(0.01%)p99.99(93.49%)d99.99(6.49%)	0.004797545	1.250607870 Hartree
153	RY*(2)C15 s(1.65%)p58.50(96.27%)d1.27(2.09%)	0.002858109	0.783321578 Hartree
154	RY*(3)C15 s(0.24%)p85.70(20.27%)d99.99(79.49%)	0.000614637	1.665495371 Hartree
155	RY*(4)C15 s(1.52%)p47.96(72.74%)d16.97(25.74%)	0.000445748	0.959176181 Hartree
156	RY*(5)C15 s(96.01%)p0.02(2.19%)d0.02(1.80%)	0.000286810	1.073703680 Hartree
157	RY*(6)C15 s(2.49%)p0.78(1.95%)d38.30(95.56%)	0.000083487	2.401719274 Hartree
158	RY*(7)C15 s(52.49%)p0.02(1.31%)d0.88(46.20%)	0.000040065	3.202106421 Hartree
159	RY*(8)C15 s(3.92%)p1.61(6.30%)d22.92(89.78%)	0.000020756	1.880304982 Hartree
160	RY*(9)C15 s(0.65%)p7.24(4.72%)d99.99(94.63%)	0.000026249	2.337844711 Hartree
161	RY*(10)C15 s(41.08%)p0.02(0.88%)d1.41(58.04%)	0.000013742	2.982429878 Hartree
162	RY*(1)H16 s(100.00%)	0.001117227	0.611144440 Hartree
163	RY*(1)H17 s(100.00%)	0.000790046	0.563482076 Hartree
164	RY*(1)H18 s(100.00%)	0.000761035	0.564017178 Hartree
165	RY*(1)H19 s(100.00%)	0.000794438	0.562704217 Hartree
166	RY*(1)H20 s(100.00%)	0.000951624	0.657293588 Hartree
167	RY*(1)Cl21 s(0.03%)p99.99(55.31%)d99.99(44.66%)	0.002826355	0.694073558 Hartree
168	RY*(2)Cl21 s(0.25%)p99.99(52.27%)d99.99(47.48%)	0.002681065	0.691600478 Hartree
169	RY*(3)Cl21 s(29.01%)p2.02(58.46%)d0.43(12.54%)	0.001172989	0.567464533 Hartree
170	RY*(4)Cl21 s(26.69%)p0.42(11.09%)d2.33(62.22%)	0.000106472	0.910644730 Hartree
171	RY*(5)Cl21 s(1.34%)p13.54(18.14%)d60.11(80.52%)	0.000084587	1.086518215 Hartree
172	RY*(6)Cl21 s(0.04%)p60.73(2.51%)d99.99(97.45%)	0.000051593	0.920025130 Hartree
173	RY*(7)Cl21 s(18.36%)p0.95(17.42%)d3.50(64.22%)	0.000037641	0.795448283 Hartree
174	RY*(8)Cl21 s(98.69%)p0.01(0.52%)d0.01(0.79%)	0.000000436	4.247196854 Hartree
175	RY*(9)Cl21 s(6.69%)p6.39(42.74%)d7.55(50.57%)	0.000008627	0.857521640 Hartree
176	RY*(10)Cl21 s(18.72%)p2.26(42.21%)d2.09(39.07%)	0.000004977	0.741711365 Hartree

Natural Bond Orbitals

Display Range		- / 176
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1246, 1247	1.983200701	-0.611123566 Hartree
2	BD(1)C1-C6	1248, 1249	1.978095366	-0.610024240 Hartree
3	BD(1)C1-C10	1250, 1251	1.973519266	-0.621331906 Hartree
4	BD(1)C1-Cl21	1252, 1253	1.980006377	-0.701724790 Hartree
5	BD(1)C2-H3	1254, 1255	1.988728665	-0.504688012 Hartree
6	BD(1)C2-H4	1256, 1257	1.989319057	-0.503358683 Hartree
7	BD(1)C2-H5	1258, 1259	1.981975069	-0.509161651 Hartree
8	BD(1)C6-H7	1260, 1261	1.988602773	-0.503461979 Hartree
9	BD(1)C6-H8	1262, 1263	1.982040423	-0.505075820 Hartree
10	BD(1)C6-H9	1264, 1265	1.988446202	-0.502073126 Hartree
11	BD(1)C10-C11	1266, 1267	1.976372359	-0.675416548 Hartree
12	BD(2)C10-C11	1268, 1269	1.664802093	-0.240365114 Hartree
13	BD(1)C10-C15	1270, 1271	1.978210617	-0.674939790 Hartree
14	BD(1)C11-C12	1272, 1273	1.981422863	-0.671275281 Hartree
15	BD(1)C11-H20	1274, 1275	1.982041675	-0.522854594 Hartree
16	BD(1)C12-C13	1276, 1277	1.983402649	-0.671099655 Hartree
17	BD(2)C12-C13	1278, 1279	1.667030800	-0.238557194 Hartree
18	BD(1)C12-H19	1280, 1281	1.984705062	-0.520104593 Hartree
19	BD(1)C13-C14	1282, 1283	1.983445379	-0.671532715 Hartree
20	BD(1)C13-H18	1284, 1285	1.984680613	-0.519438409 Hartree
21	BD(1)C14-C15	1286, 1287	1.981848293	-0.670425779 Hartree
22	BD(2)C14-C15	1288, 1289	1.667291745	-0.238444894 Hartree
23	BD(1)C14-H17	1290, 1291	1.984806373	-0.519688091 Hartree
24	BD(1)C15-H16	1292, 1293	1.982879065	-0.519482802 Hartree
25	CR(1)C1	1294	1.998883252	-10.126550205 Hartree
26	CR(1)C2	1295	1.999343429	-10.048613917 Hartree
27	CR(1)C6	1296	1.999324508	-10.049417192 Hartree
28	CR(1)C10	1297	1.998988475	-10.056563771 Hartree
29	CR(1)C11	1298	1.999063530	-10.052599712 Hartree
30	CR(1)C12	1299	1.999153203	-10.059060646 Hartree
31	CR(1)C13	1300	1.999152440	-10.058864197 Hartree
32	CR(1)C14	1301	1.999155226	-10.059536335 Hartree
33	CR(1)C15	1302	1.999065447	-10.053198241 Hartree
34	CR(1)Cl21	1303	1.999999836	-100.074181482 Hartree
35	CR(2)Cl21	1304	1.999770688	-10.554234421 Hartree
36	CR(3)Cl21	1305	1.999971364	-7.195034533 Hartree
37	CR(4)Cl21	1306	1.999956024	-7.196063765 Hartree
38	CR(5)Cl21	1307	1.999946423	-7.196984732 Hartree
39	LP(1)Cl21	1308	1.992445167	-0.918413978 Hartree
40	LP(2)Cl21	1309	1.967301533	-0.303918522 Hartree
41	LP(3)Cl21	1310	1.964076563	-0.303678238 Hartree
42	RY*(1)C1	1311	0.007752409	0.890515103 Hartree
43	RY*(2)C1	1312	0.005451405	0.830132279 Hartree
44	RY*(3)C1	1313	0.005237766	0.881729862 Hartree
45	RY*(4)C1	1314	0.000974234	1.931516442 Hartree
46	RY*(5)C1	1315	0.000642690	2.000961596 Hartree
47	RY*(6)C1	1316	0.000526854	2.089981664 Hartree
48	RY*(7)C1	1317	0.000485815	2.236573579 Hartree
49	RY*(8)C1	1318	0.000366752	1.976143009 Hartree
50	RY*(9)C1	1319	0.000203127	1.690696369 Hartree
51	RY*(10)C1	1320	0.000014170	4.263855104 Hartree
52	RY*(1)C2	1321	0.002653690	0.814346817 Hartree
53	RY*(2)C2	1322	0.002384105	0.920424136 Hartree
54	RY*(3)C2	1323	0.001002105	1.137645330 Hartree
55	RY*(4)C2	1324	0.000196473	1.408760980 Hartree
56	RY*(5)C2	1325	0.000109652	1.789487845 Hartree
57	RY*(6)C2	1326	0.000044146	1.937742420 Hartree
58	RY*(7)C2	1327	0.000025030	2.198606549 Hartree
59	RY*(8)C2	1328	0.000029027	2.018815227 Hartree
60	RY*(9)C2	1329	0.000013175	1.927421335 Hartree
61	RY*(10)C2	1330	0.000001025	3.829261372 Hartree
62	RY*(1)H3	1331	0.001237019	0.697069696 Hartree
63	RY*(1)H4	1332	0.001094953	0.647624368 Hartree
64	RY*(1)H5	1333	0.001013728	0.702159941 Hartree
65	RY*(1)C6	1334	0.002799022	0.761614348 Hartree
66	RY*(2)C6	1335	0.002288197	0.861833799 Hartree
67	RY*(3)C6	1336	0.000996956	1.080380841 Hartree
68	RY*(4)C6	1337	0.000170589	1.512677918 Hartree
69	RY*(5)C6	1338	0.000140256	1.611590490 Hartree
70	RY*(6)C6	1339	0.000082134	1.987429505 Hartree
71	RY*(7)C6	1340	0.000021291	2.225793170 Hartree
72	RY*(8)C6	1341	0.000001269	3.942086537 Hartree
73	RY*(9)C6	1342	0.000008364	1.893899720 Hartree
74	RY*(10)C6	1343	0.000004472	1.935972435 Hartree
75	RY*(1)H7	1344	0.000932531	0.694089529 Hartree
76	RY*(1)H8	1345	0.000886475	0.654903598 Hartree
77	RY*(1)H9	1346	0.001253622	0.654355744 Hartree
78	RY*(1)C10	1347	0.005387138	1.233971850 Hartree
79	RY*(2)C10	1348	0.004883595	1.109199676 Hartree
80	RY*(3)C10	1349	0.003154072	0.773110314 Hartree
81	RY*(4)C10	1350	0.001380149	1.085548566 Hartree
82	RY*(5)C10	1351	0.000685003	1.917124200 Hartree
83	RY*(6)C10	1352	0.000210456	2.189643646 Hartree
84	RY*(7)C10	1353	0.000133138	2.118371686 Hartree
85	RY*(8)C10	1354	0.000075484	2.244534670 Hartree
86	RY*(9)C10	1355	0.000058336	3.114055931 Hartree
87	RY*(10)C10	1356	0.000021498	3.448894413 Hartree
88	RY*(1)C11	1357	0.004417921	1.249112426 Hartree
89	RY*(2)C11	1358	0.002530653	0.899544102 Hartree
90	RY*(3)C11	1359	0.000625990	1.819993157 Hartree
91	RY*(4)C11	1360	0.000424188	0.831758939 Hartree
92	RY*(5)C11	1361	0.000284451	1.035683430 Hartree
93	RY*(6)C11	1362	0.000077720	2.428225500 Hartree
94	RY*(7)C11	1363	0.000039712	3.340924886 Hartree
95	RY*(8)C11	1364	0.000033927	2.241505627 Hartree
96	RY*(9)C11	1365	0.000011228	1.763885363 Hartree
97	RY*(10)C11	1366	0.000009929	3.031437923 Hartree
98	RY*(1)C12	1367	0.004850987	1.251079316 Hartree
99	RY*(2)C12	1368	0.002730423	0.713527124 Hartree
100	RY*(3)C12	1369	0.000603648	1.877140254 Hartree
101	RY*(4)C12	1370	0.000371181	0.775203651 Hartree
102	RY*(5)C12	1371	0.000255917	1.152873893 Hartree
103	RY*(6)C12	1372	0.000088568	2.307620583 Hartree
104	RY*(7)C12	1373	0.000040545	3.367019568 Hartree
105	RY*(8)C12	1374	0.000001546	1.764843194 Hartree
106	RY*(9)C12	1375	0.000010869	2.127670779 Hartree
107	RY*(10)C12	1376	0.000005122	2.980618808 Hartree
108	RY*(1)C13	1377	0.004571942	1.256636933 Hartree
109	RY*(2)C13	1378	0.002513631	0.714252739 Hartree
110	RY*(3)C13	1379	0.000583214	1.919333721 Hartree
111	RY*(4)C13	1380	0.000386000	0.729464424 Hartree
112	RY*(5)C13	1381	0.000196238	1.075130639 Hartree
113	RY*(6)C13	1382	0.000093912	2.328644612 Hartree
114	RY*(7)C13	1383	0.000041781	3.440112720 Hartree
115	RY*(8)C13	1384	0.000011724	2.103658236 Hartree
116	RY*(9)C13	1385	0.000000381	1.709267403 Hartree
117	RY*(10)C13	1386	0.000005111	3.009932785 Hartree
118	RY*(1)C14	1387	0.004754987	1.251304233 Hartree
119	RY*(2)C14	1388	0.002757492	0.713686865 Hartree
120	RY*(3)C14	1389	0.000615139	1.892568388 Hartree
121	RY*(4)C14	1390	0.000356727	0.761756619 Hartree
122	RY*(5)C14	1391	0.000239867	1.112064800 Hartree
123	RY*(6)C14	1392	0.000089875	2.323014808 Hartree
124	RY*(7)C14	1393	0.000041429	3.371946073 Hartree
125	RY*(8)C14	1394	0.000001570	1.735479388 Hartree
126	RY*(9)C14	1395	0.000011139	2.125743056 Hartree
127	RY*(10)C14	1396	0.000005134	3.015322329 Hartree
128	RY*(1)C15	1397	0.004797545	1.250607870 Hartree
129	RY*(2)C15	1398	0.002858109	0.783321578 Hartree
130	RY*(3)C15	1399	0.000614637	1.665495371 Hartree
131	RY*(4)C15	1400	0.000445748	0.959176181 Hartree
132	RY*(5)C15	1401	0.000286810	1.073703680 Hartree
133	RY*(6)C15	1402	0.000083487	2.401719274 Hartree
134	RY*(7)C15	1403	0.000040065	3.202106421 Hartree
135	RY*(8)C15	1404	0.000020756	1.880304982 Hartree
136	RY*(9)C15	1405	0.000026249	2.337844711 Hartree
137	RY*(10)C15	1406	0.000013742	2.982429878 Hartree
138	RY*(1)H16	1407	0.001117227	0.611144440 Hartree
139	RY*(1)H17	1408	0.000790046	0.563482076 Hartree
140	RY*(1)H18	1409	0.000761035	0.564017178 Hartree
141	RY*(1)H19	1410	0.000794438	0.562704217 Hartree
142	RY*(1)H20	1411	0.000951624	0.657293588 Hartree
143	RY*(1)Cl21	1412	0.002826355	0.694073558 Hartree
144	RY*(2)Cl21	1413	0.002681065	0.691600478 Hartree
145	RY*(3)Cl21	1414	0.001172989	0.567464533 Hartree
146	RY*(4)Cl21	1415	0.000106472	0.910644730 Hartree
147	RY*(5)Cl21	1416	0.000084587	1.086518215 Hartree
148	RY*(6)Cl21	1417	0.000051593	0.920025130 Hartree
149	RY*(7)Cl21	1418	0.000037641	0.795448283 Hartree
150	RY*(8)Cl21	1419	0.000000436	4.247196854 Hartree
151	RY*(9)Cl21	1420	0.000008627	0.857521640 Hartree
152	RY*(10)Cl21	1421	0.000004977	0.741711365 Hartree
153	BD*(1)C1-C2		0.026244796	0.352391520 Hartree
154	BD*(1)C1-C6		0.029083494	0.349693790 Hartree
155	BD*(1)C1-C10		0.044230873	0.379924492 Hartree
156	BD*(1)C1-Cl21		0.049993136	0.148666388 Hartree
157	BD*(1)C2-H3		0.006433080	0.451909710 Hartree
158	BD*(1)C2-H4		0.006554256	0.461898409 Hartree
159	BD*(1)C2-H5		0.008916989	0.443487704 Hartree
160	BD*(1)C6-H7		0.006172613	0.459265120 Hartree
161	BD*(1)C6-H8		0.008202449	0.452750152 Hartree
162	BD*(1)C6-H9		0.007173953	0.457768232 Hartree
163	BD*(1)C10-C11		0.021118771	0.544883649 Hartree
164	BD*(2)C10-C11		0.348658805	0.031237931 Hartree
165	BD*(1)C10-C15		0.020603617	0.545614325 Hartree
166	BD*(1)C11-C12		0.013318202	0.548977362 Hartree
167	BD*(1)C11-H20		0.012264842	0.465792759 Hartree
168	BD*(1)C12-C13		0.013556509	0.542888949 Hartree
169	BD*(2)C12-C13		0.326105431	0.028510244 Hartree
170	BD*(1)C12-H19		0.010294376	0.471947194 Hartree
171	BD*(1)C13-C14		0.013574751	0.542864145 Hartree
172	BD*(1)C13-H18		0.010426349	0.473344278 Hartree
173	BD*(1)C14-C15		0.012857271	0.545229210 Hartree
174	BD*(2)C14-C15		0.317551822	0.029225744 Hartree
175	BD*(1)C14-H17		0.010286039	0.472984402 Hartree
176	BD*(1)C15-H16		0.011605502	0.470663289 Hartree

Quote

THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905