WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₄H₁₃Cl
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-1001.48791028 Hartree
Dipole Moment	1.9266 Debye
Server	default (2753784)
CPU time	168.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.8252226	0.02752646299
b	0.3924328	0.01309014919
c	0.3517323	0.01173252664

Molecular Orbitals

Display Range		- / 255
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.52974 Hartree
2	-	2	-10.26198 Hartree
3	-	2	-10.20909 Hartree
4	-	2	-10.20908 Hartree
5	-	2	-10.19958 Hartree
6	-	2	-10.19958 Hartree
7	-	2	-10.19943 Hartree
8	-	2	-10.19943 Hartree
9	-	2	-10.19850 Hartree
10	-	2	-10.19850 Hartree
11	-	2	-10.19834 Hartree
12	-	2	-10.19834 Hartree
13	-	2	-10.19697 Hartree
14	-	2	-10.19696 Hartree
15	-	2	-10.18804 Hartree
16	-	2	-9.44710 Hartree
17	-	2	-7.21093 Hartree
18	-	2	-7.20124 Hartree
19	-	2	-7.20106 Hartree
20	-	2	-0.89266 Hartree
21	-	2	-0.83829 Hartree
22	-	2	-0.83265 Hartree
23	-	2	-0.76950 Hartree
24	-	2	-0.74779 Hartree
25	-	2	-0.74060 Hartree
26	-	2	-0.73380 Hartree
27	-	2	-0.71597 Hartree
28	-	2	-0.64307 Hartree
29	-	2	-0.60954 Hartree
30	-	2	-0.60061 Hartree
31	-	2	-0.59503 Hartree
32	-	2	-0.55635 Hartree
33	-	2	-0.51749 Hartree
34	-	2	-0.51653 Hartree
35	-	2	-0.46800 Hartree
36	-	2	-0.46444 Hartree
37	-	2	-0.46004 Hartree
38	-	2	-0.44957 Hartree
39	-	2	-0.44564 Hartree
40	-	2	-0.43110 Hartree
41	-	2	-0.42962 Hartree
42	-	2	-0.40914 Hartree
43	-	2	-0.39921 Hartree
44	-	2	-0.38421 Hartree
45	-	2	-0.37679 Hartree
46	-	2	-0.36616 Hartree
47	-	2	-0.35794 Hartree
48	-	2	-0.35246 Hartree
49	-	2	-0.34558 Hartree
50	-	2	-0.34244 Hartree
51	-	2	-0.33406 Hartree
52	-	2	-0.29499 Hartree
53	-	2	-0.28966 Hartree
54	-	2	-0.25144 Hartree
55	-	2	-0.25042 Hartree
56	-	2	-0.24596 Hartree
57	-	2	-0.23202 Hartree
58	-	0	-0.02999 Hartree
59	-	0	-0.01511 Hartree
60	-	0	-0.00108 Hartree
61	-	0	0.00411 Hartree
62	-	0	0.05640 Hartree
63	-	0	0.07961 Hartree
64	-	0	0.10344 Hartree
65	-	0	0.11338 Hartree
66	-	0	0.12871 Hartree
67	-	0	0.13851 Hartree
68	-	0	0.13852 Hartree
69	-	0	0.14751 Hartree
70	-	0	0.15937 Hartree
71	-	0	0.16501 Hartree
72	-	0	0.16514 Hartree
73	-	0	0.16673 Hartree
74	-	0	0.17047 Hartree
75	-	0	0.18104 Hartree
76	-	0	0.18598 Hartree
77	-	0	0.21805 Hartree
78	-	0	0.23585 Hartree
79	-	0	0.23959 Hartree
80	-	0	0.26494 Hartree
81	-	0	0.27452 Hartree
82	-	0	0.29748 Hartree
83	-	0	0.30113 Hartree
84	-	0	0.30919 Hartree
85	-	0	0.32135 Hartree
86	-	0	0.33105 Hartree
87	-	0	0.33758 Hartree
88	-	0	0.36610 Hartree
89	-	0	0.38166 Hartree
90	-	0	0.44132 Hartree
91	-	0	0.45263 Hartree
92	-	0	0.46472 Hartree
93	-	0	0.48034 Hartree
94	-	0	0.50549 Hartree
95	-	0	0.50826 Hartree
96	-	0	0.50939 Hartree
97	-	0	0.52408 Hartree
98	-	0	0.53056 Hartree
99	-	0	0.53956 Hartree
100	-	0	0.54066 Hartree
101	-	0	0.55123 Hartree
102	-	0	0.55282 Hartree
103	-	0	0.56373 Hartree
104	-	0	0.57033 Hartree
105	-	0	0.58303 Hartree
106	-	0	0.58950 Hartree
107	-	0	0.59569 Hartree
108	-	0	0.60181 Hartree
109	-	0	0.60447 Hartree
110	-	0	0.60729 Hartree
111	-	0	0.61205 Hartree
112	-	0	0.61211 Hartree
113	-	0	0.61674 Hartree
114	-	0	0.61783 Hartree
115	-	0	0.62708 Hartree
116	-	0	0.64727 Hartree
117	-	0	0.65015 Hartree
118	-	0	0.66413 Hartree
119	-	0	0.68975 Hartree
120	-	0	0.69800 Hartree
121	-	0	0.72901 Hartree
122	-	0	0.73647 Hartree
123	-	0	0.76747 Hartree
124	-	0	0.80362 Hartree
125	-	0	0.80968 Hartree
126	-	0	0.82153 Hartree
127	-	0	0.82780 Hartree
128	-	0	0.83519 Hartree
129	-	0	0.83654 Hartree
130	-	0	0.84816 Hartree
131	-	0	0.84877 Hartree
132	-	0	0.85597 Hartree
133	-	0	0.85724 Hartree
134	-	0	0.87750 Hartree
135	-	0	0.88750 Hartree
136	-	0	0.89982 Hartree
137	-	0	0.90611 Hartree
138	-	0	0.91449 Hartree
139	-	0	0.93168 Hartree
140	-	0	0.93307 Hartree
141	-	0	0.94762 Hartree
142	-	0	0.95460 Hartree
143	-	0	0.97353 Hartree
144	-	0	0.98035 Hartree
145	-	0	0.98885 Hartree
146	-	0	1.00628 Hartree
147	-	0	1.02291 Hartree
148	-	0	1.02861 Hartree
149	-	0	1.05601 Hartree
150	-	0	1.06435 Hartree
151	-	0	1.08397 Hartree
152	-	0	1.10760 Hartree
153	-	0	1.11409 Hartree
154	-	0	1.13064 Hartree
155	-	0	1.13306 Hartree
156	-	0	1.15778 Hartree
157	-	0	1.19303 Hartree
158	-	0	1.19484 Hartree
159	-	0	1.21128 Hartree
160	-	0	1.25571 Hartree
161	-	0	1.27809 Hartree
162	-	0	1.28129 Hartree
163	-	0	1.31721 Hartree
164	-	0	1.36154 Hartree
165	-	0	1.39479 Hartree
166	-	0	1.41058 Hartree
167	-	0	1.43224 Hartree
168	-	0	1.43750 Hartree
169	-	0	1.44983 Hartree
170	-	0	1.45611 Hartree
171	-	0	1.46492 Hartree
172	-	0	1.47893 Hartree
173	-	0	1.48573 Hartree
174	-	0	1.49066 Hartree
175	-	0	1.51121 Hartree
176	-	0	1.51165 Hartree
177	-	0	1.53896 Hartree
178	-	0	1.60137 Hartree
179	-	0	1.68483 Hartree
180	-	0	1.76286 Hartree
181	-	0	1.76457 Hartree
182	-	0	1.77535 Hartree
183	-	0	1.78171 Hartree
184	-	0	1.80957 Hartree
185	-	0	1.82664 Hartree
186	-	0	1.83475 Hartree
187	-	0	1.84653 Hartree
188	-	0	1.87535 Hartree
189	-	0	1.89298 Hartree
190	-	0	1.90199 Hartree
191	-	0	1.90534 Hartree
192	-	0	1.92664 Hartree
193	-	0	1.96104 Hartree
194	-	0	1.96910 Hartree
195	-	0	1.97517 Hartree
196	-	0	2.00640 Hartree
197	-	0	2.01688 Hartree
198	-	0	2.02421 Hartree
199	-	0	2.04150 Hartree
200	-	0	2.09217 Hartree
201	-	0	2.09847 Hartree
202	-	0	2.11308 Hartree
203	-	0	2.11322 Hartree
204	-	0	2.12889 Hartree
205	-	0	2.13695 Hartree
206	-	0	2.13720 Hartree
207	-	0	2.18623 Hartree
208	-	0	2.23364 Hartree
209	-	0	2.25537 Hartree
210	-	0	2.26881 Hartree
211	-	0	2.27753 Hartree
212	-	0	2.28516 Hartree
213	-	0	2.28993 Hartree
214	-	0	2.30047 Hartree
215	-	0	2.31329 Hartree
216	-	0	2.36197 Hartree
217	-	0	2.36470 Hartree
218	-	0	2.37862 Hartree
219	-	0	2.45206 Hartree
220	-	0	2.54943 Hartree
221	-	0	2.55761 Hartree
222	-	0	2.57535 Hartree
223	-	0	2.58688 Hartree
224	-	0	2.59829 Hartree
225	-	0	2.60047 Hartree
226	-	0	2.60975 Hartree
227	-	0	2.67241 Hartree
228	-	0	2.68597 Hartree
229	-	0	2.70341 Hartree
230	-	0	2.71121 Hartree
231	-	0	2.73367 Hartree
232	-	0	2.74519 Hartree
233	-	0	2.76907 Hartree
234	-	0	2.78243 Hartree
235	-	0	2.82988 Hartree
236	-	0	2.94510 Hartree
237	-	0	3.03703 Hartree
238	-	0	3.05027 Hartree
239	-	0	3.32751 Hartree
240	-	0	3.33143 Hartree
241	-	0	4.05196 Hartree
242	-	0	4.06259 Hartree
243	-	0	4.10207 Hartree
244	-	0	4.11521 Hartree
245	-	0	4.12877 Hartree
246	-	0	4.16704 Hartree
247	-	0	4.21219 Hartree
248	-	0	4.30477 Hartree
249	-	0	4.32147 Hartree
250	-	0	4.35326 Hartree
251	-	0	4.36132 Hartree
252	-	0	4.39466 Hartree
253	-	0	4.54952 Hartree
254	-	0	4.69129 Hartree
255	-	0	4.70393 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.06440
2	C	-0.69183
3	H	0.25128
4	H	0.24129
5	H	0.25128
6	C	-0.04362
7	C	-0.20489
8	C	-0.22487
9	C	-0.23476
10	C	-0.22449
11	C	-0.23197
12	H	0.23967
13	H	0.23902
14	H	0.23843
15	H	0.23933
16	H	0.22725
17	C	-0.04362
18	C	-0.23197
19	C	-0.22449
20	C	-0.23476
21	C	-0.22487
22	C	-0.20489
23	H	0.22725
24	H	0.23933
25	H	0.23843
26	H	0.23902
27	H	0.23967
28	Cl	-0.02579

Natural Atomic Orbitals

Display Range		- / 255
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998771748	-10.127464960 Hartree
2	C1 Val(2S)	0.945507258	-0.259804311 Hartree
3	C1 Ryd(3S)	0.000970680	1.621662208 Hartree
4	C1 Ryd(4S)	0.000032014	4.329615497 Hartree
5	C1 Val(2p)	0.980119899	-0.162165030 Hartree
6	C1 Ryd(3p)	0.007772209	0.970478151 Hartree
7	C1 Val(2p)	1.033012568	-0.142997604 Hartree
8	C1 Ryd(3p)	0.005618219	0.807171412 Hartree
9	C1 Val(2p)	1.081555905	-0.118619050 Hartree
10	C1 Ryd(3p)	0.004810775	0.711670631 Hartree
11	C1 Ryd(3d)	0.001851669	2.184138661 Hartree
12	C1 Ryd(3d)	0.000741790	2.057094931 Hartree
13	C1 Ryd(3d)	0.001202445	2.306178840 Hartree
14	C1 Ryd(3d)	0.001080853	2.022400748 Hartree
15	C1 Ryd(3d)	0.001350996	2.192187622 Hartree
16	C2 Cor(1S)	1.999367777	-10.049795771 Hartree
17	C2 Val(2S)	1.092170553	-0.265700010 Hartree
18	C2 Ryd(3S)	0.000659499	1.424923960 Hartree
19	C2 Ryd(4S)	0.000019043	4.219667611 Hartree
20	C2 Val(2p)	1.119094505	-0.095547156 Hartree
21	C2 Ryd(3p)	0.002275976	0.579335238 Hartree
22	C2 Val(2p)	1.197983097	-0.095077820 Hartree
23	C2 Ryd(3p)	0.003033975	0.734604951 Hartree
24	C2 Val(2p)	1.270970622	-0.103410579 Hartree
25	C2 Ryd(3p)	0.002910149	0.903748819 Hartree
26	C2 Ryd(3d)	0.001003323	2.216972412 Hartree
27	C2 Ryd(3d)	0.000111276	1.868596839 Hartree
28	C2 Ryd(3d)	0.001153634	2.239778962 Hartree
29	C2 Ryd(3d)	0.000295435	1.939761221 Hartree
30	C2 Ryd(3d)	0.000784155	2.136216022 Hartree
31	H3 Val(1S)	0.747527439	0.092087942 Hartree
32	H3 Ryd(2S)	0.001193698	0.688396166 Hartree
33	H4 Val(1S)	0.757595819	0.070831498 Hartree
34	H4 Ryd(2S)	0.001109225	0.748356850 Hartree
35	H5 Val(1S)	0.747527439	0.092087942 Hartree
36	H5 Ryd(2S)	0.001193698	0.688396166 Hartree
37	C6 Cor(1S)	1.998988054	-10.059042624 Hartree
38	C6 Val(2S)	0.881226866	-0.153723594 Hartree
39	C6 Ryd(3S)	0.001241356	1.076082338 Hartree
40	C6 Ryd(4S)	0.000037491	4.296159069 Hartree
41	C6 Val(2p)	1.076639083	-0.071685976 Hartree
42	C6 Ryd(3p)	0.004371410	0.907763590 Hartree
43	C6 Val(2p)	1.035088768	-0.080052102 Hartree
44	C6 Ryd(3p)	0.003729553	0.930629757 Hartree
45	C6 Val(2p)	1.034624619	-0.069239553 Hartree
46	C6 Ryd(3p)	0.004789983	1.051410431 Hartree
47	C6 Ryd(3d)	0.000570330	2.305646024 Hartree
48	C6 Ryd(3d)	0.000531506	2.306658851 Hartree
49	C6 Ryd(3d)	0.000607016	2.221483577 Hartree
50	C6 Ryd(3d)	0.000541296	2.086366812 Hartree
51	C6 Ryd(3d)	0.000635891	2.155026473 Hartree
52	C7 Cor(1S)	1.999056892	-10.050904829 Hartree
53	C7 Val(2S)	0.956381220	-0.171257699 Hartree
54	C7 Ryd(3S)	0.000661129	1.113182845 Hartree
55	C7 Ryd(4S)	0.000041401	4.165497401 Hartree
56	C7 Val(2p)	1.113995020	-0.060191209 Hartree
57	C7 Ryd(3p)	0.003643282	0.959437247 Hartree
58	C7 Val(2p)	1.023250081	-0.072962538 Hartree
59	C7 Ryd(3p)	0.002463199	0.693126708 Hartree
60	C7 Val(2p)	1.099127580	-0.067038257 Hartree
61	C7 Ryd(3p)	0.003545014	0.985177754 Hartree
62	C7 Ryd(3d)	0.000449810	2.263976798 Hartree
63	C7 Ryd(3d)	0.000816734	2.177920729 Hartree
64	C7 Ryd(3d)	0.000418677	2.253916582 Hartree
65	C7 Ryd(3d)	0.000555380	2.045361746 Hartree
66	C7 Ryd(3d)	0.000481990	2.083820918 Hartree
67	C8 Cor(1S)	1.999145228	-10.058968065 Hartree
68	C8 Val(2S)	0.975942045	-0.186867164 Hartree
69	C8 Ryd(3S)	0.000520328	1.196733779 Hartree
70	C8 Ryd(4S)	0.000026417	4.024269398 Hartree
71	C8 Val(2p)	1.115909566	-0.066098935 Hartree
72	C8 Ryd(3p)	0.003817306	0.912460422 Hartree
73	C8 Val(2p)	1.080990940	-0.077394833 Hartree
74	C8 Ryd(3p)	0.002867611	0.835782085 Hartree
75	C8 Val(2p)	1.039641708	-0.054677210 Hartree
76	C8 Ryd(3p)	0.003247256	0.685597201 Hartree
77	C8 Ryd(3d)	0.000760529	2.130797943 Hartree
78	C8 Ryd(3d)	0.000510339	2.245787994 Hartree
79	C8 Ryd(3d)	0.000480819	2.231811084 Hartree
80	C8 Ryd(3d)	0.000369835	1.959636003 Hartree
81	C8 Ryd(3d)	0.000642784	2.122853600 Hartree
82	C9 Cor(1S)	1.999150832	-10.058678160 Hartree
83	C9 Val(2S)	0.979254765	-0.189094462 Hartree
84	C9 Ryd(3S)	0.000459973	1.162365909 Hartree
85	C9 Ryd(4S)	0.000029260	4.047413700 Hartree
86	C9 Val(2p)	1.039034323	-0.056282554 Hartree
87	C9 Ryd(3p)	0.003189152	0.675255836 Hartree
88	C9 Val(2p)	1.071842256	-0.076930844 Hartree
89	C9 Ryd(3p)	0.002619579	0.797844085 Hartree
90	C9 Val(2p)	1.132653562	-0.066076731 Hartree
91	C9 Ryd(3p)	0.003782774	0.955732835 Hartree
92	C9 Ryd(3d)	0.000459307	2.242784627 Hartree
93	C9 Ryd(3d)	0.000491129	2.229575931 Hartree
94	C9 Ryd(3d)	0.000738686	2.119996578 Hartree
95	C9 Ryd(3d)	0.000519050	2.044443233 Hartree
96	C9 Ryd(3d)	0.000534459	2.030233977 Hartree
97	C10 Cor(1S)	1.999150530	-10.059023614 Hartree
98	C10 Val(2S)	0.975307441	-0.186429948 Hartree
99	C10 Ryd(3S)	0.000555408	1.202937013 Hartree
100	C10 Ryd(4S)	0.000026889	4.024464943 Hartree
101	C10 Val(2p)	1.116378054	-0.066251362 Hartree
102	C10 Ryd(3p)	0.003825922	0.909890407 Hartree
103	C10 Val(2p)	1.023870369	-0.071420156 Hartree
104	C10 Ryd(3p)	0.002420400	0.661635089 Hartree
105	C10 Val(2p)	1.096499140	-0.060450401 Hartree
106	C10 Ryd(3p)	0.003711266	0.856850725 Hartree
107	C10 Ryd(3d)	0.000423547	2.211716307 Hartree
108	C10 Ryd(3d)	0.000836589	2.156003555 Hartree
109	C10 Ryd(3d)	0.000432635	2.234881661 Hartree
110	C10 Ryd(3d)	0.000576589	2.006004223 Hartree
111	C10 Ryd(3d)	0.000479775	2.074184006 Hartree
112	C11 Cor(1S)	1.999060412	-10.053091212 Hartree
113	C11 Val(2S)	0.960404633	-0.176429236 Hartree
114	C11 Ryd(3S)	0.000620139	1.108878708 Hartree
115	C11 Ryd(4S)	0.000039344	4.131901148 Hartree
116	C11 Val(2p)	1.120962080	-0.066935619 Hartree
117	C11 Ryd(3p)	0.003603651	0.908076615 Hartree
118	C11 Val(2p)	1.090921643	-0.084112689 Hartree
119	C11 Ryd(3p)	0.002314644	0.885874635 Hartree
120	C11 Val(2p)	1.048454029	-0.059614767 Hartree
121	C11 Ryd(3p)	0.002848789	0.817282329 Hartree
122	C11 Ryd(3d)	0.000754213	2.157578373 Hartree
123	C11 Ryd(3d)	0.000502917	2.276178618 Hartree
124	C11 Ryd(3d)	0.000484344	2.251134159 Hartree
125	C11 Ryd(3d)	0.000360956	1.993938234 Hartree
126	C11 Ryd(3d)	0.000639578	2.140037463 Hartree
127	H12 Val(1S)	0.759352806	0.085765223 Hartree
128	H12 Ryd(2S)	0.000977645	0.658539858 Hartree
129	H13 Val(1S)	0.760188654	0.091845628 Hartree
130	H13 Ryd(2S)	0.000791548	0.563362627 Hartree
131	H14 Val(1S)	0.760810017	0.092781828 Hartree
132	H14 Ryd(2S)	0.000763850	0.564622621 Hartree
133	H15 Val(1S)	0.759884362	0.092248252 Hartree
134	H15 Ryd(2S)	0.000789897	0.562137214 Hartree
135	H16 Val(1S)	0.771673075	0.100290784 Hartree
136	H16 Ryd(2S)	0.001077545	0.723474737 Hartree
137	C17 Cor(1S)	1.998988054	-10.059042624 Hartree
138	C17 Val(2S)	0.881226866	-0.153723594 Hartree
139	C17 Ryd(3S)	0.001241356	1.076082338 Hartree
140	C17 Ryd(4S)	0.000037491	4.296159069 Hartree
141	C17 Val(2p)	1.076639083	-0.071685976 Hartree
142	C17 Ryd(3p)	0.004371410	0.907763590 Hartree
143	C17 Val(2p)	1.035088768	-0.080052102 Hartree
144	C17 Ryd(3p)	0.003729553	0.930629757 Hartree
145	C17 Val(2p)	1.034624619	-0.069239553 Hartree
146	C17 Ryd(3p)	0.004789983	1.051410431 Hartree
147	C17 Ryd(3d)	0.000570330	2.305646024 Hartree
148	C17 Ryd(3d)	0.000531506	2.306658851 Hartree
149	C17 Ryd(3d)	0.000607016	2.221483577 Hartree
150	C17 Ryd(3d)	0.000541296	2.086366812 Hartree
151	C17 Ryd(3d)	0.000635891	2.155026473 Hartree
152	C18 Cor(1S)	1.999060412	-10.053091212 Hartree
153	C18 Val(2S)	0.960404633	-0.176429236 Hartree
154	C18 Ryd(3S)	0.000620139	1.108878708 Hartree
155	C18 Ryd(4S)	0.000039344	4.131901148 Hartree
156	C18 Val(2p)	1.120962080	-0.066935619 Hartree
157	C18 Ryd(3p)	0.003603651	0.908076615 Hartree
158	C18 Val(2p)	1.090921643	-0.084112689 Hartree
159	C18 Ryd(3p)	0.002314644	0.885874635 Hartree
160	C18 Val(2p)	1.048454029	-0.059614767 Hartree
161	C18 Ryd(3p)	0.002848789	0.817282329 Hartree
162	C18 Ryd(3d)	0.000754213	2.157578373 Hartree
163	C18 Ryd(3d)	0.000502917	2.276178618 Hartree
164	C18 Ryd(3d)	0.000484344	2.251134159 Hartree
165	C18 Ryd(3d)	0.000360956	1.993938234 Hartree
166	C18 Ryd(3d)	0.000639578	2.140037463 Hartree
167	C19 Cor(1S)	1.999150530	-10.059023614 Hartree
168	C19 Val(2S)	0.975307441	-0.186429948 Hartree
169	C19 Ryd(3S)	0.000555408	1.202937013 Hartree
170	C19 Ryd(4S)	0.000026889	4.024464944 Hartree
171	C19 Val(2p)	1.116378054	-0.066251362 Hartree
172	C19 Ryd(3p)	0.003825922	0.909890407 Hartree
173	C19 Val(2p)	1.023870369	-0.071420156 Hartree
174	C19 Ryd(3p)	0.002420400	0.661635089 Hartree
175	C19 Val(2p)	1.096499140	-0.060450401 Hartree
176	C19 Ryd(3p)	0.003711266	0.856850725 Hartree
177	C19 Ryd(3d)	0.000423547	2.211716307 Hartree
178	C19 Ryd(3d)	0.000836589	2.156003555 Hartree
179	C19 Ryd(3d)	0.000432635	2.234881661 Hartree
180	C19 Ryd(3d)	0.000576589	2.006004223 Hartree
181	C19 Ryd(3d)	0.000479775	2.074184006 Hartree
182	C20 Cor(1S)	1.999150832	-10.058678160 Hartree
183	C20 Val(2S)	0.979254765	-0.189094462 Hartree
184	C20 Ryd(3S)	0.000459973	1.162365909 Hartree
185	C20 Ryd(4S)	0.000029260	4.047413700 Hartree
186	C20 Val(2p)	1.039034323	-0.056282554 Hartree
187	C20 Ryd(3p)	0.003189152	0.675255836 Hartree
188	C20 Val(2p)	1.071842256	-0.076930844 Hartree
189	C20 Ryd(3p)	0.002619579	0.797844085 Hartree
190	C20 Val(2p)	1.132653562	-0.066076731 Hartree
191	C20 Ryd(3p)	0.003782774	0.955732835 Hartree
192	C20 Ryd(3d)	0.000459307	2.242784627 Hartree
193	C20 Ryd(3d)	0.000491129	2.229575931 Hartree
194	C20 Ryd(3d)	0.000738686	2.119996578 Hartree
195	C20 Ryd(3d)	0.000519050	2.044443233 Hartree
196	C20 Ryd(3d)	0.000534459	2.030233977 Hartree
197	C21 Cor(1S)	1.999145228	-10.058968065 Hartree
198	C21 Val(2S)	0.975942045	-0.186867164 Hartree
199	C21 Ryd(3S)	0.000520328	1.196733779 Hartree
200	C21 Ryd(4S)	0.000026417	4.024269398 Hartree
201	C21 Val(2p)	1.115909566	-0.066098935 Hartree
202	C21 Ryd(3p)	0.003817306	0.912460422 Hartree
203	C21 Val(2p)	1.080990940	-0.077394833 Hartree
204	C21 Ryd(3p)	0.002867611	0.835782085 Hartree
205	C21 Val(2p)	1.039641708	-0.054677210 Hartree
206	C21 Ryd(3p)	0.003247256	0.685597201 Hartree
207	C21 Ryd(3d)	0.000760529	2.130797943 Hartree
208	C21 Ryd(3d)	0.000510339	2.245787994 Hartree
209	C21 Ryd(3d)	0.000480819	2.231811084 Hartree
210	C21 Ryd(3d)	0.000369835	1.959636003 Hartree
211	C21 Ryd(3d)	0.000642784	2.122853600 Hartree
212	C22 Cor(1S)	1.999056892	-10.050904829 Hartree
213	C22 Val(2S)	0.956381220	-0.171257699 Hartree
214	C22 Ryd(3S)	0.000661129	1.113182845 Hartree
215	C22 Ryd(4S)	0.000041401	4.165497401 Hartree
216	C22 Val(2p)	1.113995020	-0.060191209 Hartree
217	C22 Ryd(3p)	0.003643282	0.959437247 Hartree
218	C22 Val(2p)	1.023250081	-0.072962538 Hartree
219	C22 Ryd(3p)	0.002463199	0.693126708 Hartree
220	C22 Val(2p)	1.099127580	-0.067038257 Hartree
221	C22 Ryd(3p)	0.003545014	0.985177754 Hartree
222	C22 Ryd(3d)	0.000449810	2.263976798 Hartree
223	C22 Ryd(3d)	0.000816734	2.177920729 Hartree
224	C22 Ryd(3d)	0.000418677	2.253916582 Hartree
225	C22 Ryd(3d)	0.000555380	2.045361746 Hartree
226	C22 Ryd(3d)	0.000481990	2.083820918 Hartree
227	H23 Val(1S)	0.771673075	0.100290784 Hartree
228	H23 Ryd(2S)	0.001077545	0.723474737 Hartree
229	H24 Val(1S)	0.759884362	0.092248252 Hartree
230	H24 Ryd(2S)	0.000789897	0.562137214 Hartree
231	H25 Val(1S)	0.760810017	0.092781828 Hartree
232	H25 Ryd(2S)	0.000763850	0.564622621 Hartree
233	H26 Val(1S)	0.760188654	0.091845628 Hartree
234	H26 Ryd(2S)	0.000791548	0.563362627 Hartree
235	H27 Val(1S)	0.759352806	0.085765223 Hartree
236	H27 Ryd(2S)	0.000977645	0.658539858 Hartree
237	Cl28 Cor(1S)	1.999999828	-100.071645877 Hartree
238	Cl28 Cor(2S)	1.999782110	-10.562741571 Hartree
239	Cl28 Val(3S)	1.830742707	-0.994824509 Hartree
240	Cl28 Ryd(4S)	0.002918960	0.586447007 Hartree
241	Cl28 Ryd(5S)	0.000006989	4.287089444 Hartree
242	Cl28 Cor(2p)	1.999925000	-7.200751716 Hartree
243	Cl28 Val(3p)	1.488616030	-0.272527443 Hartree
244	Cl28 Ryd(4p)	0.003072080	0.510443950 Hartree
245	Cl28 Cor(2p)	1.999960577	-7.198325548 Hartree
246	Cl28 Val(3p)	1.724281771	-0.289063390 Hartree
247	Cl28 Ryd(4p)	0.002384116	0.527648733 Hartree
248	Cl28 Cor(2p)	1.999989413	-7.195599971 Hartree
249	Cl28 Val(3p)	1.963959644	-0.302871899 Hartree
250	Cl28 Ryd(4p)	0.001788947	0.518240868 Hartree
251	Cl28 Ryd(3d)	0.003628760	1.125240892 Hartree
252	Cl28 Ryd(3d)	0.000920854	1.028431629 Hartree
253	Cl28 Ryd(3d)	0.000681579	0.977562941 Hartree
254	Cl28 Ryd(3d)	0.001806559	1.098799739 Hartree
255	Cl28 Ryd(3d)	0.001319173	0.998030475 Hartree

Natural Hybrid Orbitals

Display Range		- / 255
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.36%)p2.65(72.60%)d0.00(0.04%)	1.047690869	-0.151965043 Hartree
2	BD(1)C2(C1) 2s(26.53%)p2.77(73.43%)d0.00(0.04%)	0.958601339	-0.110042189 Hartree
3	BD(1)C1(C6) 1s(27.36%)p2.65(72.59%)d0.00(0.05%)	1.032467685	-0.136055299 Hartree
4	BD(1)C6(C1) 6s(30.59%)p2.27(69.37%)d0.00(0.04%)	0.980845752	-0.109213019 Hartree
5	BD(1)C1(C17) 1s(27.36%)p2.65(72.59%)d0.00(0.05%)	1.032467685	-0.136055299 Hartree
6	BD(1)C17(C1) 17s(30.59%)p2.27(69.37%)d0.00(0.04%)	0.980845752	-0.109213019 Hartree
7	BD(1)C1(Cl28) 1s(17.93%)p4.57(81.89%)d0.01(0.18%)	0.930957840	-0.245535797 Hartree
8	BD(1)Cl28(C1) 28s(18.36%)p4.42(81.20%)d0.02(0.44%)	1.099024020	-0.309471482 Hartree
9	BD(1)C2(H3) 2s(24.49%)p3.08(75.44%)d0.00(0.06%)	1.247342060	-0.141955140 Hartree
10	BD(1)H3(C2) 3s(100.00%)	0.747526351	0.092805301 Hartree
11	BD(1)C2(H4) 2s(24.38%)p3.10(75.56%)d0.00(0.07%)	1.232927027	-0.148809036 Hartree
12	BD(1)H4(C2) 4s(100.00%)	0.757594251	0.071693397 Hartree
13	BD(1)C2(H5) 2s(24.49%)p3.08(75.44%)d0.00(0.06%)	1.247342060	-0.141955140 Hartree
14	BD(1)H5(C2) 5s(100.00%)	0.747526351	0.092805301 Hartree
15	BD(1)C6(C7) 6s(34.52%)p1.90(65.45%)d0.00(0.04%)	1.019870540	-0.078226465 Hartree
16	BD(1)C7(C6) 7s(34.44%)p1.90(65.52%)d0.00(0.04%)	0.978599937	-0.052006978 Hartree
17	BD(1)C6(C11) 6s(34.84%)p1.87(65.12%)d0.00(0.04%)	1.019178879	-0.078777867 Hartree
18	BD(1)C11(C6) 11s(34.39%)p1.91(65.57%)d0.00(0.04%)	0.978160448	-0.053979217 Hartree
19	BD(2)C6(C11) 6s(0.00%)p1.00(99.96%)d0.00(0.03%)	1.009407072	-0.103108686 Hartree
20	BD(2)C11(C6) 11s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.005263250	-0.107011581 Hartree
21	BD(1)C7(C8) 7s(34.93%)p1.86(65.04%)d0.00(0.04%)	1.005016473	-0.065588917 Hartree
22	BD(1)C8(C7) 8s(34.89%)p1.86(65.07%)d0.00(0.04%)	0.989676660	-0.058346074 Hartree
23	BD(2)C7(C8) 7s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.991223067	-0.104661872 Hartree
24	BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.992765533	-0.104459518 Hartree
25	BD(1)C7(H16) 7s(30.58%)p2.27(69.37%)d0.00(0.06%)	1.221645863	-0.134698224 Hartree
26	BD(1)H16(C7) 16s(100.00%)	0.771672441	0.100751281 Hartree
27	BD(1)C8(C9) 8s(34.81%)p1.87(65.15%)d0.00(0.04%)	0.999259983	-0.064948887 Hartree
28	BD(1)C9(C8) 9s(34.87%)p1.87(65.09%)d0.00(0.04%)	0.997441012	-0.063770270 Hartree
29	BD(1)C8(H15) 8s(30.26%)p2.30(69.69%)d0.00(0.06%)	1.235083381	-0.140807984 Hartree
30	BD(1)H15(C8) 15s(100.00%)	0.759883153	0.092923244 Hartree
31	BD(1)C9(C10) 9s(34.87%)p1.87(65.09%)d0.00(0.04%)	0.997472127	-0.063631212 Hartree
32	BD(1)C10(C9) 10s(34.84%)p1.87(65.12%)d0.00(0.04%)	0.999425261	-0.064784960 Hartree
33	BD(2)C9(C10) 9s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.997953195	-0.104891693 Hartree
34	BD(2)C10(C9) 10s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.994215311	-0.105138437 Hartree
35	BD(1)C9(H14) 9s(30.22%)p2.31(69.72%)d0.00(0.06%)	1.234326847	-0.139596720 Hartree
36	BD(1)H14(C9) 14s(100.00%)	0.760808879	0.093439680 Hartree
37	BD(1)C10(C11) 10s(34.87%)p1.87(65.09%)d0.00(0.04%)	0.988088417	-0.057189661 Hartree
38	BD(1)C11(C10) 11s(35.02%)p1.85(64.94%)d0.00(0.04%)	1.006282952	-0.065809839 Hartree
39	BD(1)C10(H13) 10s(30.25%)p2.30(69.69%)d0.00(0.06%)	1.234685027	-0.140861453 Hartree
40	BD(1)H13(C10) 13s(100.00%)	0.760187486	0.092511398 Hartree
41	BD(1)C11(H12) 11s(30.54%)p2.27(69.41%)d0.00(0.06%)	1.234641251	-0.144747724 Hartree
42	BD(1)H12(C11) 12s(100.00%)	0.759352165	0.086262574 Hartree
43	BD(1)C17(C18) 17s(34.84%)p1.87(65.12%)d0.00(0.04%)	1.019178879	-0.078777867 Hartree
44	BD(1)C18(C17) 18s(34.39%)p1.91(65.57%)d0.00(0.04%)	0.978160448	-0.053979217 Hartree
45	BD(2)C17(C18) 17s(0.00%)p1.00(99.96%)d0.00(0.03%)	1.009407072	-0.103108686 Hartree
46	BD(2)C18(C17) 18s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.005263250	-0.107011581 Hartree
47	BD(1)C17(C22) 17s(34.52%)p1.90(65.45%)d0.00(0.04%)	1.019870540	-0.078226465 Hartree
48	BD(1)C22(C17) 22s(34.44%)p1.90(65.52%)d0.00(0.04%)	0.978599937	-0.052006978 Hartree
49	BD(1)C18(C19) 18s(35.02%)p1.85(64.94%)d0.00(0.04%)	1.006282952	-0.065809839 Hartree
50	BD(1)C19(C18) 19s(34.87%)p1.87(65.09%)d0.00(0.04%)	0.988088417	-0.057189661 Hartree
51	BD(1)C18(H27) 18s(30.54%)p2.27(69.41%)d0.00(0.06%)	1.234641251	-0.144747724 Hartree
52	BD(1)H27(C18) 27s(100.00%)	0.759352165	0.086262574 Hartree
53	BD(1)C19(C20) 19s(34.84%)p1.87(65.12%)d0.00(0.04%)	0.999425261	-0.064784960 Hartree
54	BD(1)C20(C19) 20s(34.87%)p1.87(65.09%)d0.00(0.04%)	0.997472127	-0.063631212 Hartree
55	BD(2)C19(C20) 19s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.994215311	-0.105138437 Hartree
56	BD(2)C20(C19) 20s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.997953195	-0.104891693 Hartree
57	BD(1)C19(H26) 19s(30.25%)p2.30(69.69%)d0.00(0.06%)	1.234685027	-0.140861453 Hartree
58	BD(1)H26(C19) 26s(100.00%)	0.760187486	0.092511398 Hartree
59	BD(1)C20(C21) 20s(34.87%)p1.87(65.09%)d0.00(0.04%)	0.997441012	-0.063770270 Hartree
60	BD(1)C21(C20) 21s(34.81%)p1.87(65.15%)d0.00(0.04%)	0.999259983	-0.064948887 Hartree
61	BD(1)C20(H25) 20s(30.22%)p2.31(69.72%)d0.00(0.06%)	1.234326847	-0.139596720 Hartree
62	BD(1)H25(C20) 25s(100.00%)	0.760808879	0.093439680 Hartree
63	BD(1)C21(C22) 21s(34.89%)p1.86(65.07%)d0.00(0.04%)	0.989676660	-0.058346074 Hartree
64	BD(1)C22(C21) 22s(34.93%)p1.86(65.04%)d0.00(0.04%)	1.005016473	-0.065588917 Hartree
65	BD(2)C21(C22) 21s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.992765533	-0.104459518 Hartree
66	BD(2)C22(C21) 22s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.991223067	-0.104661872 Hartree
67	BD(1)C21(H24) 21s(30.26%)p2.30(69.69%)d0.00(0.06%)	1.235083381	-0.140807984 Hartree
68	BD(1)H24(C21) 24s(100.00%)	0.759883153	0.092923244 Hartree
69	BD(1)C22(H23) 22s(30.58%)p2.27(69.37%)d0.00(0.06%)	1.221645863	-0.134698224 Hartree
70	BD(1)H23(C22) 23s(100.00%)	0.771672441	0.100751281 Hartree
71	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998776452	-10.127234655 Hartree
72	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999369068	-10.049669465 Hartree
73	CR(1)C6 s(100.00%)p0.00(0.00%)	1.998986057	-10.059343558 Hartree
74	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999058287	-10.051229411 Hartree
75	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999147847	-10.059293710 Hartree
76	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999153270	-10.059026027 Hartree
77	CR(1)C10 s(100.00%)p0.00(0.00%)	1.999153221	-10.059342133 Hartree
78	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999063238	-10.053481689 Hartree
79	CR(1)C17 s(100.00%)p0.00(0.00%)	1.998986057	-10.059343558 Hartree
80	CR(1)C18 s(100.00%)p0.00(0.00%)	1.999063238	-10.053481689 Hartree
81	CR(1)C19 s(100.00%)p0.00(0.00%)	1.999153221	-10.059342133 Hartree
82	CR(1)C20 s(100.00%)p0.00(0.00%)	1.999153270	-10.059026027 Hartree
83	CR(1)C21 s(100.00%)p0.00(0.00%)	1.999147847	-10.059293710 Hartree
84	CR(1)C22 s(100.00%)p0.00(0.00%)	1.999058287	-10.051229411 Hartree
85	CR(1)Cl28 s(100.00%)	1.999999828	-100.071640518 Hartree
86	CR(2)Cl28 s(100.00%)p0.00(0.00%)	1.999780158	-10.563204067 Hartree
87	CR(3)Cl28 s(0.00%)p1.00(100.00%)	1.999924855	-7.200686735 Hartree
88	CR(4)Cl28 s(0.00%)p1.00(100.00%)	1.999960518	-7.198295184 Hartree
89	CR(5)Cl28 s(0.00%)p1.00(100.00%)	1.999989407	-7.195609519 Hartree
90	LP(1)Cl28 s(81.81%)p0.22(18.18%)d0.00(0.01%)	1.992087759	-0.922682053 Hartree
91	LP(2)Cl28 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.964576908	-0.302910124 Hartree
92	LP(3)Cl28 s(0.02%)p99.99(99.97%)d1.08(0.02%)	1.963628785	-0.305020991 Hartree
93	RY*(1)C1 s(0.68%)p99.99(95.75%)d5.26(3.57%)	0.008693531	0.973304578 Hartree
94	RY*(2)C1 s(0.00%)p1.00(88.51%)d0.13(11.49%)	0.005360292	0.841965753 Hartree
95	RY*(3)C1 s(2.77%)p34.22(94.72%)d0.91(2.51%)	0.004705495	0.881273458 Hartree
96	RY*(4)C1 s(15.10%)p0.17(2.63%)d5.45(82.27%)	0.001205921	1.869397386 Hartree
97	RY*(5)C1 s(3.05%)p1.03(3.15%)d30.78(93.80%)	0.000653630	2.137699594 Hartree
98	RY*(6)C1 s(0.00%)p1.00(0.99%)d99.59(99.01%)	0.000479972	2.281687874 Hartree
99	RY*(7)C1 s(36.40%)p0.01(0.50%)d1.73(63.10%)	0.000422631	2.014571227 Hartree
100	RY*(8)C1 s(0.00%)p1.00(10.56%)d8.47(89.44%)	0.000282418	1.945573974 Hartree
101	RY*(9)C1 s(42.56%)p0.08(3.51%)d1.27(53.93%)	0.000216817	1.999117243 Hartree
102	RY*(10)C1 s(99.44%)p0.00(0.01%)d0.01(0.55%)	0.000017786	4.243802753 Hartree
103	RY*(1)C2 s(0.30%)p99.99(96.64%)d10.25(3.06%)	0.002460044	0.810561748 Hartree
104	RY*(2)C2 s(0.00%)p1.00(91.97%)d0.09(8.03%)	0.002364234	1.041497311 Hartree
105	RY*(3)C2 s(48.90%)p0.92(45.14%)d0.12(5.95%)	0.000961516	1.170925793 Hartree
106	RY*(4)C2 s(19.27%)p2.33(44.89%)d1.86(35.84%)	0.000214896	1.264617828 Hartree
107	RY*(5)C2 s(38.52%)p0.25(9.82%)d1.34(51.66%)	0.000086277	2.146465038 Hartree
108	RY*(6)C2 s(0.00%)p1.00(5.47%)d17.29(94.53%)	0.000058302	2.096430345 Hartree
109	RY*(7)C2 s(0.00%)p1.00(2.64%)d36.83(97.36%)	0.000053718	1.870568269 Hartree
110	RY*(8)C2 s(1.40%)p0.10(0.14%)d70.13(98.46%)	0.000035054	1.968013488 Hartree
111	RY*(9)C2 s(1.43%)p0.81(1.15%)d68.26(97.42%)	0.000016060	2.135389594 Hartree
112	RY*(10)C2 s(90.28%)p0.03(2.27%)d0.08(7.45%)	0.000001363	3.742036252 Hartree
113	RY*(1)H3 s(100.00%)	0.001194786	0.687678807 Hartree
114	RY*(1)H4 s(100.00%)	0.001110793	0.747494951 Hartree
115	RY*(1)H5 s(100.00%)	0.001194786	0.687678807 Hartree
116	RY*(1)C6 s(1.56%)p59.55(92.82%)d3.61(5.62%)	0.005348373	1.250749467 Hartree
117	RY*(2)C6 s(0.02%)p99.99(95.91%)d99.99(4.08%)	0.004685504	1.080491833 Hartree
118	RY*(3)C6 s(0.06%)p99.99(96.39%)d57.44(3.55%)	0.002982441	0.771829038 Hartree
119	RY*(4)C6 s(97.32%)p0.02(1.54%)d0.01(1.14%)	0.001119156	1.121075648 Hartree
120	RY*(5)C6 s(0.20%)p2.33(0.47%)d99.99(99.32%)	0.000684766	1.938492724 Hartree
121	RY*(6)C6 s(1.25%)p1.84(2.30%)d77.24(96.45%)	0.000185529	2.154603225 Hartree
122	RY*(7)C6 s(0.34%)p14.21(4.83%)d99.99(94.83%)	0.000172579	2.161290765 Hartree
123	RY*(8)C6 s(1.28%)p3.99(5.11%)d73.10(93.61%)	0.000078276	2.279710103 Hartree
124	RY*(9)C6 s(28.96%)p0.02(0.67%)d2.43(70.37%)	0.000055444	2.963726831 Hartree
125	RY*(10)C6 s(69.07%)p0.00(0.05%)d0.45(30.88%)	0.000022855	3.610183033 Hartree
126	RY*(1)C7 s(0.00%)p1.00(93.48%)d0.07(6.51%)	0.004779663	1.296793833 Hartree
127	RY*(2)C7 s(1.68%)p57.26(96.21%)d1.26(2.11%)	0.002798713	0.827177609 Hartree
128	RY*(3)C7 s(1.17%)p51.72(60.35%)d32.97(38.48%)	0.000700222	1.153751034 Hartree
129	RY*(4)C7 s(3.32%)p10.00(33.16%)d19.15(63.52%)	0.000514759	1.500531304 Hartree
130	RY*(5)C7 s(91.42%)p0.05(4.83%)d0.04(3.75%)	0.000336214	1.078349752 Hartree
131	RY*(6)C7 s(2.53%)p0.70(1.78%)d37.77(95.68%)	0.000086903	2.406800868 Hartree
132	RY*(7)C7 s(52.25%)p0.02(1.27%)d0.89(46.49%)	0.000042576	3.222658464 Hartree
133	RY*(8)C7 s(0.95%)p3.67(3.49%)d99.99(95.55%)	0.000047559	1.929268945 Hartree
134	RY*(9)C7 s(38.42%)p0.08(3.12%)d1.52(58.46%)	0.000016711	2.971278564 Hartree
135	RY*(10)C7 s(8.32%)p0.29(2.41%)d10.73(89.27%)	0.000020462	2.340639226 Hartree
136	RY*(1)C8 s(0.39%)p99.99(92.70%)d17.84(6.92%)	0.004855363	1.252981881 Hartree
137	RY*(2)C8 s(0.23%)p99.99(98.11%)d7.32(1.66%)	0.002711892	0.714768719 Hartree
138	RY*(3)C8 s(0.04%)p62.99(2.70%)d99.99(97.25%)	0.000613782	1.893854505 Hartree
139	RY*(4)C8 s(0.38%)p99.99(86.72%)d33.58(12.90%)	0.000370877	0.763452442 Hartree
140	RY*(5)C8 s(95.46%)p0.01(0.51%)d0.04(4.03%)	0.000238659	1.142075301 Hartree
141	RY*(6)C8 s(0.73%)p2.57(1.87%)d99.99(97.40%)	0.000087922	2.319699382 Hartree
142	RY*(7)C8 s(50.19%)p0.01(0.30%)d0.99(49.51%)	0.000040444	3.298009294 Hartree
143	RY*(8)C8 s(2.66%)p2.51(6.69%)d34.08(90.65%)	0.000010706	2.078921063 Hartree
144	RY*(9)C8 s(0.36%)p25.99(9.47%)d99.99(90.16%)	0.000003889	1.745388411 Hartree
145	RY*(10)C8 s(49.60%)p0.02(1.05%)d0.99(49.35%)	0.000005771	3.120428476 Hartree
146	RY*(1)C9 s(0.41%)p99.99(92.21%)d17.92(7.38%)	0.004561248	1.258099885 Hartree
147	RY*(2)C9 s(0.00%)p1.00(98.32%)d0.02(1.68%)	0.002527660	0.714173418 Hartree
148	RY*(3)C9 s(0.01%)p1.00(0.32%)d99.99(99.67%)	0.000583375	1.922417958 Hartree
149	RY*(4)C9 s(0.01%)p1.00(89.25%)d0.12(10.74%)	0.000393043	0.725130458 Hartree
150	RY*(5)C9 s(95.02%)p0.00(0.04%)d0.05(4.93%)	0.000193623	1.079232707 Hartree
151	RY*(6)C9 s(0.01%)p99.99(1.72%)d99.99(98.26%)	0.000094132	2.328706515 Hartree
152	RY*(7)C9 s(55.71%)p0.00(0.11%)d0.79(44.17%)	0.000041861	3.423302395 Hartree
153	RY*(8)C9 s(6.60%)p0.98(6.48%)d13.17(86.92%)	0.000009844	2.142185592 Hartree
154	RY*(9)C9 s(24.91%)p0.22(5.55%)d2.79(69.55%)	0.000005567	2.460323269 Hartree
155	RY*(10)C9 s(17.36%)p0.35(6.12%)d4.41(76.51%)	0.000002301	2.235927687 Hartree
156	RY*(1)C10 s(0.48%)p99.99(92.60%)d14.32(6.91%)	0.004827147	1.252500786 Hartree
157	RY*(2)C10 s(0.24%)p99.99(98.23%)d6.32(1.53%)	0.002716408	0.713166358 Hartree
158	RY*(3)C10 s(0.01%)p1.00(4.37%)d21.89(95.62%)	0.000605424	1.869822397 Hartree
159	RY*(4)C10 s(0.37%)p99.99(84.37%)d40.77(15.25%)	0.000375177	0.784123763 Hartree
160	RY*(5)C10 s(94.50%)p0.01(0.50%)d0.05(5.00%)	0.000256244	1.157804375 Hartree
161	RY*(6)C10 s(1.93%)p0.89(1.72%)d49.89(96.35%)	0.000088758	2.307210769 Hartree
162	RY*(7)C10 s(53.18%)p0.00(0.24%)d0.88(46.58%)	0.000040505	3.355740437 Hartree
163	RY*(8)C10 s(26.37%)p0.20(5.27%)d2.59(68.36%)	0.000004015	2.475527970 Hartree
164	RY*(9)C10 s(20.68%)p0.31(6.32%)d3.53(73.00%)	0.000002470	2.314223896 Hartree
165	RY*(10)C10 s(2.27%)p2.88(6.52%)d40.25(91.22%)	0.000011168	2.092188345 Hartree
166	RY*(1)C11 s(0.05%)p99.99(92.70%)d99.99(7.25%)	0.004413133	1.250467350 Hartree
167	RY*(2)C11 s(1.68%)p56.91(95.72%)d1.55(2.60%)	0.002621739	0.899038817 Hartree
168	RY*(3)C11 s(0.03%)p99.99(10.75%)d99.99(89.22%)	0.000641133	1.791944140 Hartree
169	RY*(4)C11 s(1.82%)p43.68(79.41%)d10.33(18.77%)	0.000415165	0.863016262 Hartree
170	RY*(5)C11 s(95.96%)p0.04(3.38%)d0.01(0.65%)	0.000295307	1.039592600 Hartree
171	RY*(6)C11 s(3.71%)p0.60(2.23%)d25.34(94.06%)	0.000076640	2.427158233 Hartree
172	RY*(7)C11 s(52.87%)p0.01(0.41%)d0.88(46.72%)	0.000041391	3.293306333 Hartree
173	RY*(8)C11 s(0.14%)p48.63(6.96%)d99.99(92.90%)	0.000032787	2.265149077 Hartree
174	RY*(9)C11 s(0.84%)p9.86(8.28%)d99.99(90.88%)	0.000012387	1.759734402 Hartree
175	RY*(10)C11 s(42.95%)p0.01(0.28%)d1.32(56.77%)	0.000010552	3.066319597 Hartree
176	RY*(1)H12 s(100.00%)	0.000978286	0.658042506 Hartree
177	RY*(1)H13 s(100.00%)	0.000792717	0.562696857 Hartree
178	RY*(1)H14 s(100.00%)	0.000764988	0.563964768 Hartree
179	RY*(1)H15 s(100.00%)	0.000791105	0.561462222 Hartree
180	RY*(1)H16 s(100.00%)	0.001078178	0.723014239 Hartree
181	RY*(1)C17 s(1.56%)p59.55(92.82%)d3.61(5.62%)	0.005348373	1.250749467 Hartree
182	RY*(2)C17 s(0.02%)p99.99(95.91%)d99.99(4.08%)	0.004685504	1.080491833 Hartree
183	RY*(3)C17 s(0.06%)p99.99(96.39%)d57.44(3.55%)	0.002982441	0.771829038 Hartree
184	RY*(4)C17 s(97.32%)p0.02(1.54%)d0.01(1.14%)	0.001119156	1.121075648 Hartree
185	RY*(5)C17 s(0.20%)p2.33(0.47%)d99.99(99.32%)	0.000684766	1.938492724 Hartree
186	RY*(6)C17 s(1.25%)p1.84(2.30%)d77.24(96.45%)	0.000185529	2.154603225 Hartree
187	RY*(7)C17 s(0.34%)p14.21(4.83%)d99.99(94.83%)	0.000172579	2.161290765 Hartree
188	RY*(8)C17 s(1.28%)p3.99(5.11%)d73.10(93.61%)	0.000078276	2.279710103 Hartree
189	RY*(9)C17 s(28.96%)p0.02(0.67%)d2.43(70.37%)	0.000055444	2.963726832 Hartree
190	RY*(10)C17 s(69.07%)p0.00(0.05%)d0.45(30.88%)	0.000022855	3.610183032 Hartree
191	RY*(1)C18 s(0.05%)p99.99(92.70%)d99.99(7.25%)	0.004413133	1.250467350 Hartree
192	RY*(2)C18 s(1.68%)p56.91(95.72%)d1.55(2.60%)	0.002621739	0.899038817 Hartree
193	RY*(3)C18 s(0.03%)p99.99(10.75%)d99.99(89.22%)	0.000641133	1.791944140 Hartree
194	RY*(4)C18 s(1.82%)p43.68(79.41%)d10.33(18.77%)	0.000415165	0.863016262 Hartree
195	RY*(5)C18 s(95.96%)p0.04(3.38%)d0.01(0.65%)	0.000295307	1.039592600 Hartree
196	RY*(6)C18 s(3.71%)p0.60(2.23%)d25.34(94.06%)	0.000076640	2.427158233 Hartree
197	RY*(7)C18 s(52.87%)p0.01(0.41%)d0.88(46.72%)	0.000041391	3.293306332 Hartree
198	RY*(8)C18 s(0.14%)p48.63(6.96%)d99.99(92.90%)	0.000032787	2.265149077 Hartree
199	RY*(9)C18 s(0.84%)p9.86(8.28%)d99.99(90.88%)	0.000012387	1.759734403 Hartree
200	RY*(10)C18 s(42.95%)p0.01(0.28%)d1.32(56.77%)	0.000010552	3.066319597 Hartree
201	RY*(1)C19 s(0.48%)p99.99(92.60%)d14.32(6.91%)	0.004827147	1.252500786 Hartree
202	RY*(2)C19 s(0.24%)p99.99(98.23%)d6.32(1.53%)	0.002716408	0.713166358 Hartree
203	RY*(3)C19 s(0.01%)p1.00(4.37%)d21.89(95.62%)	0.000605424	1.869822397 Hartree
204	RY*(4)C19 s(0.37%)p99.99(84.37%)d40.77(15.25%)	0.000375177	0.784123763 Hartree
205	RY*(5)C19 s(94.50%)p0.01(0.50%)d0.05(5.00%)	0.000256244	1.157804375 Hartree
206	RY*(6)C19 s(1.93%)p0.89(1.72%)d49.89(96.35%)	0.000088758	2.307210769 Hartree
207	RY*(7)C19 s(53.18%)p0.00(0.24%)d0.88(46.58%)	0.000040505	3.355740438 Hartree
208	RY*(8)C19 s(26.37%)p0.20(5.27%)d2.59(68.36%)	0.000004015	2.475527971 Hartree
209	RY*(9)C19 s(20.68%)p0.31(6.32%)d3.53(73.00%)	0.000002470	2.314223894 Hartree
210	RY*(10)C19 s(2.27%)p2.88(6.52%)d40.25(91.22%)	0.000011168	2.092188345 Hartree
211	RY*(1)C20 s(0.41%)p99.99(92.21%)d17.92(7.38%)	0.004561248	1.258099885 Hartree
212	RY*(2)C20 s(0.00%)p1.00(98.32%)d0.02(1.68%)	0.002527660	0.714173418 Hartree
213	RY*(3)C20 s(0.01%)p1.00(0.32%)d99.99(99.67%)	0.000583375	1.922417958 Hartree
214	RY*(4)C20 s(0.01%)p1.00(89.25%)d0.12(10.74%)	0.000393043	0.725130458 Hartree
215	RY*(5)C20 s(95.02%)p0.00(0.04%)d0.05(4.93%)	0.000193623	1.079232707 Hartree
216	RY*(6)C20 s(0.01%)p99.99(1.72%)d99.99(98.26%)	0.000094132	2.328706515 Hartree
217	RY*(7)C20 s(55.71%)p0.00(0.11%)d0.79(44.17%)	0.000041861	3.423302396 Hartree
218	RY*(8)C20 s(6.60%)p0.98(6.48%)d13.17(86.92%)	0.000009844	2.142185592 Hartree
219	RY*(9)C20 s(24.91%)p0.22(5.55%)d2.79(69.55%)	0.000005567	2.460323270 Hartree
220	RY*(10)C20 s(17.36%)p0.35(6.12%)d4.41(76.51%)	0.000002301	2.235927686 Hartree
221	RY*(1)C21 s(0.39%)p99.99(92.70%)d17.84(6.92%)	0.004855363	1.252981881 Hartree
222	RY*(2)C21 s(0.23%)p99.99(98.11%)d7.32(1.66%)	0.002711892	0.714768719 Hartree
223	RY*(3)C21 s(0.04%)p62.99(2.70%)d99.99(97.25%)	0.000613782	1.893854505 Hartree
224	RY*(4)C21 s(0.38%)p99.99(86.72%)d33.58(12.90%)	0.000370877	0.763452442 Hartree
225	RY*(5)C21 s(95.46%)p0.01(0.51%)d0.04(4.03%)	0.000238659	1.142075301 Hartree
226	RY*(6)C21 s(0.73%)p2.57(1.87%)d99.99(97.40%)	0.000087922	2.319699382 Hartree
227	RY*(7)C21 s(50.19%)p0.01(0.30%)d0.99(49.51%)	0.000040444	3.298009295 Hartree
228	RY*(8)C21 s(2.66%)p2.51(6.69%)d34.08(90.65%)	0.000010706	2.078921063 Hartree
229	RY*(9)C21 s(0.36%)p25.99(9.47%)d99.99(90.16%)	0.000003889	1.745388411 Hartree
230	RY*(10)C21 s(49.60%)p0.02(1.05%)d0.99(49.35%)	0.000005771	3.120428475 Hartree
231	RY*(1)C22 s(0.00%)p1.00(93.48%)d0.07(6.51%)	0.004779663	1.296793833 Hartree
232	RY*(2)C22 s(1.68%)p57.26(96.21%)d1.26(2.11%)	0.002798713	0.827177609 Hartree
233	RY*(3)C22 s(1.17%)p51.72(60.35%)d32.97(38.48%)	0.000700222	1.153751034 Hartree
234	RY*(4)C22 s(3.32%)p10.00(33.16%)d19.15(63.52%)	0.000514759	1.500531304 Hartree
235	RY*(5)C22 s(91.42%)p0.05(4.83%)d0.04(3.75%)	0.000336214	1.078349752 Hartree
236	RY*(6)C22 s(2.53%)p0.70(1.78%)d37.77(95.68%)	0.000086903	2.406800868 Hartree
237	RY*(7)C22 s(52.25%)p0.02(1.27%)d0.89(46.49%)	0.000042576	3.222658463 Hartree
238	RY*(8)C22 s(0.95%)p3.67(3.49%)d99.99(95.55%)	0.000047559	1.929268945 Hartree
239	RY*(9)C22 s(38.42%)p0.08(3.12%)d1.52(58.46%)	0.000016711	2.971278565 Hartree
240	RY*(10)C22 s(8.32%)p0.29(2.41%)d10.73(89.27%)	0.000020462	2.340639226 Hartree
241	RY*(1)H23 s(100.00%)	0.001078178	0.723014239 Hartree
242	RY*(1)H24 s(100.00%)	0.000791105	0.561462222 Hartree
243	RY*(1)H25 s(100.00%)	0.000764988	0.563964768 Hartree
244	RY*(1)H26 s(100.00%)	0.000792717	0.562696857 Hartree
245	RY*(1)H27 s(100.00%)	0.000978286	0.658042506 Hartree
246	RY*(1)Cl28 s(0.00%)p1.00(54.06%)d0.85(45.94%)	0.002646402	0.702736439 Hartree
247	RY*(2)Cl28 s(0.18%)p99.99(51.86%)d99.99(47.96%)	0.002602539	0.747289137 Hartree
248	RY*(3)Cl28 s(25.31%)p2.45(61.92%)d0.50(12.76%)	0.001188206	0.571539905 Hartree
249	RY*(4)Cl28 s(36.73%)p0.43(15.85%)d1.29(47.42%)	0.000118983	0.854615392 Hartree
250	RY*(5)Cl28 s(0.00%)p1.00(16.35%)d5.12(83.65%)	0.000101257	0.909611878 Hartree
251	RY*(6)Cl28 s(5.17%)p4.76(24.65%)d13.56(70.17%)	0.000077925	1.051627268 Hartree
252	RY*(7)Cl28 s(0.00%)p1.00(29.61%)d2.38(70.39%)	0.000026462	0.911934894 Hartree
253	RY*(8)Cl28 s(7.01%)p0.90(6.27%)d12.38(86.72%)	0.000032855	0.920749121 Hartree
254	RY*(9)Cl28 s(27.47%)p1.42(38.94%)d1.22(33.59%)	0.000017470	0.743879907 Hartree
255	RY*(10)Cl28 s(97.96%)p0.01(1.14%)d0.01(0.90%)	0.000000759	4.225120489 Hartree

Natural Bond Orbitals

Display Range		- / 255
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	991, 992	1.982902459	-0.613491485 Hartree
2	BD(1)C1-C6	993, 994	1.969079079	-0.623886883 Hartree
3	BD(1)C1-C17	995, 996	1.969079079	-0.623886883 Hartree
4	BD(1)C1-Cl28	997, 998	1.976174354	-0.700476717 Hartree
5	BD(1)C2-H3	999, 1000	1.988098884	-0.507999192 Hartree
6	BD(1)C2-H4	1001, 1002	1.981190686	-0.512825329 Hartree
7	BD(1)C2-H5	1003, 1004	1.988098884	-0.507999192 Hartree
8	BD(1)C6-C7	1005, 1006	1.977651574	-0.675878222 Hartree
9	BD(1)C6-C11	1007, 1008	1.976295486	-0.676362829 Hartree
10	BD(2)C6-C11	1009, 1010	1.665180933	-0.240815240 Hartree
11	BD(1)C7-C8	1011, 1012	1.981138338	-0.670397280 Hartree
12	BD(2)C7-C8	1013, 1014	1.668264911	-0.238660662 Hartree
13	BD(1)C7-H16	1015, 1016	1.975433831	-0.523653647 Hartree
14	BD(1)C8-C9	1017, 1018	1.983257910	-0.671352594 Hartree
15	BD(1)C8-H15	1019, 1020	1.984715325	-0.519882784 Hartree
16	BD(1)C9-C10	1021, 1022	1.983379939	-0.671161524 Hartree
17	BD(2)C9-C10	1023, 1024	1.667365315	-0.238568436 Hartree
18	BD(1)C9-H14	1025, 1026	1.984696741	-0.519454166 Hartree
19	BD(1)C10-C11	1027, 1028	1.981133489	-0.671631708 Hartree
20	BD(1)C10-H13	1029, 1030	1.984623028	-0.520223501 Hartree
21	BD(1)C11-H12	1031, 1032	1.981906718	-0.523486105 Hartree
22	BD(1)C17-C18	1033, 1034	1.976295486	-0.676362829 Hartree
23	BD(2)C17-C18	1035, 1036	1.665180933	-0.240815240 Hartree
24	BD(1)C17-C22	1037, 1038	1.977651574	-0.675878222 Hartree
25	BD(1)C18-C19	1039, 1040	1.981133489	-0.671631708 Hartree
26	BD(1)C18-H27	1041, 1042	1.981906718	-0.523486105 Hartree
27	BD(1)C19-C20	1043, 1044	1.983379939	-0.671161524 Hartree
28	BD(2)C19-C20	1045, 1046	1.667365315	-0.238568436 Hartree
29	BD(1)C19-H26	1047, 1048	1.984623028	-0.520223501 Hartree
30	BD(1)C20-C21	1049, 1050	1.983257910	-0.671352594 Hartree
31	BD(1)C20-H25	1051, 1052	1.984696741	-0.519454166 Hartree
32	BD(1)C21-C22	1053, 1054	1.981138338	-0.670397280 Hartree
33	BD(2)C21-C22	1055, 1056	1.668264911	-0.238660662 Hartree
34	BD(1)C21-H24	1057, 1058	1.984715325	-0.519882784 Hartree
35	BD(1)C22-H23	1059, 1060	1.975433831	-0.523653647 Hartree
36	CR(1)C1	1061	1.998776452	-10.127234655 Hartree
37	CR(1)C2	1062	1.999369068	-10.049669465 Hartree
38	CR(1)C6	1063	1.998986057	-10.059343558 Hartree
39	CR(1)C7	1064	1.999058287	-10.051229411 Hartree
40	CR(1)C8	1065	1.999147847	-10.059293710 Hartree
41	CR(1)C9	1066	1.999153270	-10.059026027 Hartree
42	CR(1)C10	1067	1.999153221	-10.059342133 Hartree
43	CR(1)C11	1068	1.999063238	-10.053481689 Hartree
44	CR(1)C17	1069	1.998986057	-10.059343558 Hartree
45	CR(1)C18	1070	1.999063238	-10.053481689 Hartree
46	CR(1)C19	1071	1.999153221	-10.059342133 Hartree
47	CR(1)C20	1072	1.999153270	-10.059026027 Hartree
48	CR(1)C21	1073	1.999147847	-10.059293710 Hartree
49	CR(1)C22	1074	1.999058287	-10.051229411 Hartree
50	CR(1)Cl28	1075	1.999999828	-100.071640518 Hartree
51	CR(2)Cl28	1076	1.999780158	-10.563204067 Hartree
52	CR(3)Cl28	1077	1.999924855	-7.200686735 Hartree
53	CR(4)Cl28	1078	1.999960518	-7.198295184 Hartree
54	CR(5)Cl28	1079	1.999989407	-7.195609519 Hartree
55	LP(1)Cl28	1080	1.992087759	-0.922682053 Hartree
56	LP(2)Cl28	1081	1.964576908	-0.302910124 Hartree
57	LP(3)Cl28	1082	1.963628785	-0.305020991 Hartree
58	RY*(1)C1	1083	0.008693531	0.973304578 Hartree
59	RY*(2)C1	1084	0.005360292	0.841965753 Hartree
60	RY*(3)C1	1085	0.004705495	0.881273458 Hartree
61	RY*(4)C1	1086	0.001205921	1.869397386 Hartree
62	RY*(5)C1	1087	0.000653630	2.137699594 Hartree
63	RY*(6)C1	1088	0.000479972	2.281687874 Hartree
64	RY*(7)C1	1089	0.000422631	2.014571227 Hartree
65	RY*(8)C1	1090	0.000282418	1.945573974 Hartree
66	RY*(9)C1	1091	0.000216817	1.999117243 Hartree
67	RY*(10)C1	1092	0.000017786	4.243802753 Hartree
68	RY*(1)C2	1093	0.002460044	0.810561748 Hartree
69	RY*(2)C2	1094	0.002364234	1.041497311 Hartree
70	RY*(3)C2	1095	0.000961516	1.170925793 Hartree
71	RY*(4)C2	1096	0.000214896	1.264617828 Hartree
72	RY*(5)C2	1097	0.000086277	2.146465038 Hartree
73	RY*(6)C2	1098	0.000058302	2.096430345 Hartree
74	RY*(7)C2	1099	0.000053718	1.870568269 Hartree
75	RY*(8)C2	1100	0.000035054	1.968013488 Hartree
76	RY*(9)C2	1101	0.000016060	2.135389594 Hartree
77	RY*(10)C2	1102	0.000001363	3.742036252 Hartree
78	RY*(1)H3	1103	0.001194786	0.687678807 Hartree
79	RY*(1)H4	1104	0.001110793	0.747494951 Hartree
80	RY*(1)H5	1105	0.001194786	0.687678807 Hartree
81	RY*(1)C6	1106	0.005348373	1.250749467 Hartree
82	RY*(2)C6	1107	0.004685504	1.080491833 Hartree
83	RY*(3)C6	1108	0.002982441	0.771829038 Hartree
84	RY*(4)C6	1109	0.001119156	1.121075648 Hartree
85	RY*(5)C6	1110	0.000684766	1.938492724 Hartree
86	RY*(6)C6	1111	0.000185529	2.154603225 Hartree
87	RY*(7)C6	1112	0.000172579	2.161290765 Hartree
88	RY*(8)C6	1113	0.000078276	2.279710103 Hartree
89	RY*(9)C6	1114	0.000055444	2.963726831 Hartree
90	RY*(10)C6	1115	0.000022855	3.610183033 Hartree
91	RY*(1)C7	1116	0.004779663	1.296793833 Hartree
92	RY*(2)C7	1117	0.002798713	0.827177609 Hartree
93	RY*(3)C7	1118	0.000700222	1.153751034 Hartree
94	RY*(4)C7	1119	0.000514759	1.500531304 Hartree
95	RY*(5)C7	1120	0.000336214	1.078349752 Hartree
96	RY*(6)C7	1121	0.000086903	2.406800868 Hartree
97	RY*(7)C7	1122	0.000042576	3.222658464 Hartree
98	RY*(8)C7	1123	0.000047559	1.929268945 Hartree
99	RY*(9)C7	1124	0.000016711	2.971278564 Hartree
100	RY*(10)C7	1125	0.000020462	2.340639226 Hartree
101	RY*(1)C8	1126	0.004855363	1.252981881 Hartree
102	RY*(2)C8	1127	0.002711892	0.714768719 Hartree
103	RY*(3)C8	1128	0.000613782	1.893854505 Hartree
104	RY*(4)C8	1129	0.000370877	0.763452442 Hartree
105	RY*(5)C8	1130	0.000238659	1.142075301 Hartree
106	RY*(6)C8	1131	0.000087922	2.319699382 Hartree
107	RY*(7)C8	1132	0.000040444	3.298009294 Hartree
108	RY*(8)C8	1133	0.000010706	2.078921063 Hartree
109	RY*(9)C8	1134	0.000003889	1.745388411 Hartree
110	RY*(10)C8	1135	0.000005771	3.120428476 Hartree
111	RY*(1)C9	1136	0.004561248	1.258099885 Hartree
112	RY*(2)C9	1137	0.002527660	0.714173418 Hartree
113	RY*(3)C9	1138	0.000583375	1.922417958 Hartree
114	RY*(4)C9	1139	0.000393043	0.725130458 Hartree
115	RY*(5)C9	1140	0.000193623	1.079232707 Hartree
116	RY*(6)C9	1141	0.000094132	2.328706515 Hartree
117	RY*(7)C9	1142	0.000041861	3.423302395 Hartree
118	RY*(8)C9	1143	0.000009844	2.142185592 Hartree
119	RY*(9)C9	1144	0.000005567	2.460323269 Hartree
120	RY*(10)C9	1145	0.000002301	2.235927687 Hartree
121	RY*(1)C10	1146	0.004827147	1.252500786 Hartree
122	RY*(2)C10	1147	0.002716408	0.713166358 Hartree
123	RY*(3)C10	1148	0.000605424	1.869822397 Hartree
124	RY*(4)C10	1149	0.000375177	0.784123763 Hartree
125	RY*(5)C10	1150	0.000256244	1.157804375 Hartree
126	RY*(6)C10	1151	0.000088758	2.307210769 Hartree
127	RY*(7)C10	1152	0.000040505	3.355740437 Hartree
128	RY*(8)C10	1153	0.000004015	2.475527970 Hartree
129	RY*(9)C10	1154	0.000002470	2.314223896 Hartree
130	RY*(10)C10	1155	0.000011168	2.092188345 Hartree
131	RY*(1)C11	1156	0.004413133	1.250467350 Hartree
132	RY*(2)C11	1157	0.002621739	0.899038817 Hartree
133	RY*(3)C11	1158	0.000641133	1.791944140 Hartree
134	RY*(4)C11	1159	0.000415165	0.863016262 Hartree
135	RY*(5)C11	1160	0.000295307	1.039592600 Hartree
136	RY*(6)C11	1161	0.000076640	2.427158233 Hartree
137	RY*(7)C11	1162	0.000041391	3.293306333 Hartree
138	RY*(8)C11	1163	0.000032787	2.265149077 Hartree
139	RY*(9)C11	1164	0.000012387	1.759734402 Hartree
140	RY*(10)C11	1165	0.000010552	3.066319597 Hartree
141	RY*(1)H12	1166	0.000978286	0.658042506 Hartree
142	RY*(1)H13	1167	0.000792717	0.562696857 Hartree
143	RY*(1)H14	1168	0.000764988	0.563964768 Hartree
144	RY*(1)H15	1169	0.000791105	0.561462222 Hartree
145	RY*(1)H16	1170	0.001078178	0.723014239 Hartree
146	RY*(1)C17	1171	0.005348373	1.250749467 Hartree
147	RY*(2)C17	1172	0.004685504	1.080491833 Hartree
148	RY*(3)C17	1173	0.002982441	0.771829038 Hartree
149	RY*(4)C17	1174	0.001119156	1.121075648 Hartree
150	RY*(5)C17	1175	0.000684766	1.938492724 Hartree
151	RY*(6)C17	1176	0.000185529	2.154603225 Hartree
152	RY*(7)C17	1177	0.000172579	2.161290765 Hartree
153	RY*(8)C17	1178	0.000078276	2.279710103 Hartree
154	RY*(9)C17	1179	0.000055444	2.963726832 Hartree
155	RY*(10)C17	1180	0.000022855	3.610183032 Hartree
156	RY*(1)C18	1181	0.004413133	1.250467350 Hartree
157	RY*(2)C18	1182	0.002621739	0.899038817 Hartree
158	RY*(3)C18	1183	0.000641133	1.791944140 Hartree
159	RY*(4)C18	1184	0.000415165	0.863016262 Hartree
160	RY*(5)C18	1185	0.000295307	1.039592600 Hartree
161	RY*(6)C18	1186	0.000076640	2.427158233 Hartree
162	RY*(7)C18	1187	0.000041391	3.293306332 Hartree
163	RY*(8)C18	1188	0.000032787	2.265149077 Hartree
164	RY*(9)C18	1189	0.000012387	1.759734403 Hartree
165	RY*(10)C18	1190	0.000010552	3.066319597 Hartree
166	RY*(1)C19	1191	0.004827147	1.252500786 Hartree
167	RY*(2)C19	1192	0.002716408	0.713166358 Hartree
168	RY*(3)C19	1193	0.000605424	1.869822397 Hartree
169	RY*(4)C19	1194	0.000375177	0.784123763 Hartree
170	RY*(5)C19	1195	0.000256244	1.157804375 Hartree
171	RY*(6)C19	1196	0.000088758	2.307210769 Hartree
172	RY*(7)C19	1197	0.000040505	3.355740438 Hartree
173	RY*(8)C19	1198	0.000004015	2.475527971 Hartree
174	RY*(9)C19	1199	0.000002470	2.314223894 Hartree
175	RY*(10)C19	1200	0.000011168	2.092188345 Hartree
176	RY*(1)C20	1201	0.004561248	1.258099885 Hartree
177	RY*(2)C20	1202	0.002527660	0.714173418 Hartree
178	RY*(3)C20	1203	0.000583375	1.922417958 Hartree
179	RY*(4)C20	1204	0.000393043	0.725130458 Hartree
180	RY*(5)C20	1205	0.000193623	1.079232707 Hartree
181	RY*(6)C20	1206	0.000094132	2.328706515 Hartree
182	RY*(7)C20	1207	0.000041861	3.423302396 Hartree
183	RY*(8)C20	1208	0.000009844	2.142185592 Hartree
184	RY*(9)C20	1209	0.000005567	2.460323270 Hartree
185	RY*(10)C20	1210	0.000002301	2.235927686 Hartree
186	RY*(1)C21	1211	0.004855363	1.252981881 Hartree
187	RY*(2)C21	1212	0.002711892	0.714768719 Hartree
188	RY*(3)C21	1213	0.000613782	1.893854505 Hartree
189	RY*(4)C21	1214	0.000370877	0.763452442 Hartree
190	RY*(5)C21	1215	0.000238659	1.142075301 Hartree
191	RY*(6)C21	1216	0.000087922	2.319699382 Hartree
192	RY*(7)C21	1217	0.000040444	3.298009295 Hartree
193	RY*(8)C21	1218	0.000010706	2.078921063 Hartree
194	RY*(9)C21	1219	0.000003889	1.745388411 Hartree
195	RY*(10)C21	1220	0.000005771	3.120428475 Hartree
196	RY*(1)C22	1221	0.004779663	1.296793833 Hartree
197	RY*(2)C22	1222	0.002798713	0.827177609 Hartree
198	RY*(3)C22	1223	0.000700222	1.153751034 Hartree
199	RY*(4)C22	1224	0.000514759	1.500531304 Hartree
200	RY*(5)C22	1225	0.000336214	1.078349752 Hartree
201	RY*(6)C22	1226	0.000086903	2.406800868 Hartree
202	RY*(7)C22	1227	0.000042576	3.222658463 Hartree
203	RY*(8)C22	1228	0.000047559	1.929268945 Hartree
204	RY*(9)C22	1229	0.000016711	2.971278565 Hartree
205	RY*(10)C22	1230	0.000020462	2.340639226 Hartree
206	RY*(1)H23	1231	0.001078178	0.723014239 Hartree
207	RY*(1)H24	1232	0.000791105	0.561462222 Hartree
208	RY*(1)H25	1233	0.000764988	0.563964768 Hartree
209	RY*(1)H26	1234	0.000792717	0.562696857 Hartree
210	RY*(1)H27	1235	0.000978286	0.658042506 Hartree
211	RY*(1)Cl28	1236	0.002646402	0.702736439 Hartree
212	RY*(2)Cl28	1237	0.002602539	0.747289137 Hartree
213	RY*(3)Cl28	1238	0.001188206	0.571539905 Hartree
214	RY*(4)Cl28	1239	0.000118983	0.854615392 Hartree
215	RY*(5)Cl28	1240	0.000101257	0.909611878 Hartree
216	RY*(6)Cl28	1241	0.000077925	1.051627268 Hartree
217	RY*(7)Cl28	1242	0.000026462	0.911934894 Hartree
218	RY*(8)Cl28	1243	0.000032855	0.920749121 Hartree
219	RY*(9)Cl28	1244	0.000017470	0.743879907 Hartree
220	RY*(10)Cl28	1245	0.000000759	4.225120489 Hartree
221	BD*(1)C1-C2		0.023389748	0.351484252 Hartree
222	BD*(1)C1-C6		0.044234357	0.378618565 Hartree
223	BD*(1)C1-C17		0.044234357	0.378618565 Hartree
224	BD*(1)C1-Cl28		0.053807507	0.145469438 Hartree
225	BD*(1)C2-H3		0.006769527	0.458849353 Hartree
226	BD*(1)C2-H4		0.009330592	0.435709690 Hartree
227	BD*(1)C2-H5		0.006769527	0.458849353 Hartree
228	BD*(1)C6-C7		0.020818902	0.545644778 Hartree
229	BD*(1)C6-C11		0.021043840	0.543605745 Hartree
230	BD*(2)C6-C11		0.349489388	0.030694973 Hartree
231	BD*(1)C7-C8		0.013554794	0.546462288 Hartree
232	BD*(2)C7-C8		0.315723689	0.029539271 Hartree
233	BD*(1)C7-H16		0.017884473	0.489706704 Hartree
234	BD*(1)C8-C9		0.013443083	0.542633438 Hartree
235	BD*(1)C8-H15		0.010251209	0.471998044 Hartree
236	BD*(1)C9-C10		0.013517448	0.542745351 Hartree
237	BD*(2)C9-C10		0.324803191	0.028538306 Hartree
238	BD*(1)C9-H14		0.010438985	0.473297126 Hartree
239	BD*(1)C10-C11		0.013237880	0.548632208 Hartree
240	BD*(1)C10-H13		0.010249485	0.471873445 Hartree
241	BD*(1)C11-H12		0.012086698	0.465000955 Hartree
242	BD*(1)C17-C18		0.021043840	0.543605745 Hartree
243	BD*(2)C17-C18		0.349489388	0.030694973 Hartree
244	BD*(1)C17-C22		0.020818902	0.545644778 Hartree
245	BD*(1)C18-C19		0.013237880	0.548632208 Hartree
246	BD*(1)C18-H27		0.012086698	0.465000955 Hartree
247	BD*(1)C19-C20		0.013517448	0.542745351 Hartree
248	BD*(2)C19-C20		0.324803191	0.028538306 Hartree
249	BD*(1)C19-H26		0.010249485	0.471873445 Hartree
250	BD*(1)C20-C21		0.013443083	0.542633438 Hartree
251	BD*(1)C20-H25		0.010438985	0.473297126 Hartree
252	BD*(1)C21-C22		0.013554794	0.546462288 Hartree
253	BD*(2)C21-C22		0.315723689	0.029539271 Hartree
254	BD*(1)C21-H24		0.010251209	0.471998044 Hartree
255	BD*(1)C22-H23		0.017884473	0.489706704 Hartree

Quote

IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL

WebMO Job Summary

609252: (1-chloro-1-phenylethyl)benzene, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote